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 1zlv_1_L DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.101 176.094 0.012 0.000 1.182 2 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 2 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 3 V N 5.533 125.454 119.914 0.010 0.000 2.427 3 V HA 0.624 4.742 4.120 -0.004 0.000 0.286 3 V C -0.038 176.070 176.094 0.024 0.000 1.034 3 V CA -0.548 61.769 62.300 0.027 0.000 0.893 3 V CB 1.876 33.718 31.823 0.033 0.000 0.982 3 V HN 0.752 nan 8.190 nan 0.000 0.452 4 M N 3.628 123.250 119.600 0.036 0.000 2.205 4 M HA 0.490 4.968 4.480 -0.004 0.000 0.344 4 M C -0.296 176.043 176.300 0.065 0.000 1.085 4 M CA -0.195 55.126 55.300 0.034 0.000 1.001 4 M CB 1.338 33.947 32.600 0.014 0.000 1.626 4 M HN 0.616 nan 8.290 nan 0.000 0.442 5 T N 3.260 117.859 114.554 0.076 0.000 2.812 5 T HA 0.530 4.877 4.350 -0.004 0.000 0.282 5 T C -0.181 174.592 174.700 0.122 0.000 0.990 5 T CA -0.691 61.466 62.100 0.095 0.000 0.960 5 T CB 1.966 70.885 68.868 0.085 0.000 0.948 5 T HN 0.500 nan 8.240 nan 0.000 0.438 6 Q N 1.274 121.161 119.800 0.145 0.000 2.226 6 Q HA 0.737 5.075 4.340 -0.004 0.000 0.256 6 Q C -0.543 175.557 176.000 0.166 0.000 0.962 6 Q CA -0.788 55.130 55.803 0.191 0.000 0.887 6 Q CB 1.923 30.802 28.738 0.235 0.000 1.282 6 Q HN 0.623 nan 8.270 nan 0.000 0.449 7 S N 1.518 117.325 115.700 0.179 0.000 2.566 7 S HA 0.558 5.026 4.470 -0.004 0.000 0.273 7 S C -2.736 171.945 174.600 0.134 0.000 1.157 7 S CA -1.292 56.989 58.200 0.136 0.000 0.938 7 S CB 1.413 64.680 63.200 0.112 0.000 1.087 7 S HN 0.366 nan 8.310 nan 0.000 0.474 8 P HA 0.417 nan 4.420 nan 0.000 0.293 8 P C 0.345 177.713 177.300 0.113 0.000 1.304 8 P CA -0.432 62.727 63.100 0.098 0.000 0.767 8 P CB 0.742 32.491 31.700 0.080 0.000 1.247 9 S N -1.636 114.122 115.700 0.096 0.000 2.395 9 S HA 0.029 4.497 4.470 -0.004 0.000 0.225 9 S C 0.656 175.316 174.600 0.100 0.000 1.027 9 S CA 1.149 59.408 58.200 0.098 0.000 0.965 9 S CB -0.302 62.942 63.200 0.074 0.000 0.812 9 S HN 0.558 nan 8.310 nan 0.000 0.482 10 T N 1.419 116.027 114.554 0.090 0.000 2.848 10 T HA 0.558 4.906 4.350 -0.004 0.000 0.285 10 T C -1.198 173.569 174.700 0.111 0.000 0.995 10 T CA -0.367 61.794 62.100 0.102 0.000 0.970 10 T CB 1.903 70.813 68.868 0.070 0.000 0.976 10 T HN 0.077 nan 8.240 nan 0.000 0.441 11 L N 2.858 124.164 121.223 0.139 0.000 2.316 11 L HA 0.553 4.891 4.340 -0.004 0.000 0.280 11 L C -0.404 176.571 176.870 0.175 0.000 1.006 11 L CA -0.341 54.578 54.840 0.132 0.000 0.836 11 L CB 1.082 43.205 42.059 0.107 0.000 1.221 11 L HN 0.586 nan 8.230 nan 0.000 0.418 12 S N 3.818 119.619 115.700 0.168 0.000 2.457 12 S HA 0.868 5.335 4.470 -0.004 0.000 0.289 12 S C -0.087 174.613 174.600 0.168 0.000 1.163 12 S CA -0.385 57.938 58.200 0.205 0.000 1.078 12 S CB 1.591 64.933 63.200 0.237 0.000 0.987 12 S HN 0.768 nan 8.310 nan 0.000 0.482 13 A N 2.663 125.604 122.820 0.203 0.000 2.568 13 A HA 0.894 5.211 4.320 -0.004 0.000 0.291 13 A C -0.808 176.884 177.584 0.180 0.000 1.159 13 A CA -0.825 51.313 52.037 0.169 0.000 0.679 13 A CB 1.089 20.184 19.000 0.158 0.000 1.285 13 A HN 0.638 nan 8.150 nan 0.000 0.428 14 S N -0.817 114.958 115.700 0.126 0.000 2.600 14 S HA 0.591 5.058 4.470 -0.004 0.000 0.300 14 S C -0.392 174.258 174.600 0.083 0.000 1.087 14 S CA -0.637 57.618 58.200 0.092 0.000 0.965 14 S CB 1.623 64.828 63.200 0.008 0.000 1.089 14 S HN 0.843 nan 8.310 nan 0.000 0.496 15 V N 2.165 122.084 119.914 0.009 0.000 2.557 15 V HA 0.375 4.493 4.120 -0.004 0.000 0.301 15 V C 1.466 177.483 176.094 -0.127 0.000 1.026 15 V CA 1.806 64.020 62.300 -0.144 0.000 1.137 15 V CB -0.174 31.402 31.823 -0.411 0.000 0.917 15 V HN 1.350 nan 8.190 nan 0.000 0.484 16 G N 3.952 112.669 108.800 -0.139 0.000 2.232 16 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.226 16 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.226 16 G C -0.041 174.797 174.900 -0.103 0.000 0.996 16 G CA -0.019 45.015 45.100 -0.110 0.000 0.626 16 G HN 0.660 nan 8.290 nan 0.000 0.509 17 D N 1.408 121.749 120.400 -0.098 0.000 2.362 17 D HA 0.519 5.156 4.640 -0.004 0.000 0.242 17 D C 0.526 176.750 176.300 -0.127 0.000 1.132 17 D CA 0.708 54.655 54.000 -0.089 0.000 0.907 17 D CB 0.907 41.674 40.800 -0.056 0.000 1.195 17 D HN 0.098 nan 8.370 nan 0.000 0.429 18 T N 0.689 115.176 114.554 -0.111 0.000 2.767 18 T HA 0.549 4.897 4.350 -0.004 0.000 0.288 18 T C 0.173 174.801 174.700 -0.120 0.000 0.963 18 T CA -0.628 61.393 62.100 -0.132 0.000 1.019 18 T CB 0.390 69.193 68.868 -0.109 0.000 0.923 18 T HN 0.297 nan 8.240 nan 0.000 0.468 19 I N 0.108 120.584 120.570 -0.156 0.000 2.865 19 I HA 0.973 5.141 4.170 -0.004 0.000 0.302 19 I C -0.303 175.717 176.117 -0.162 0.000 1.140 19 I CA -1.032 60.188 61.300 -0.133 0.000 1.021 19 I CB 1.348 39.276 38.000 -0.119 0.000 1.233 19 I HN 0.838 nan 8.210 nan 0.000 0.427 20 T N 0.424 114.906 114.554 -0.120 0.000 2.861 20 T HA 0.819 5.167 4.350 -0.004 0.000 0.287 20 T C -0.665 173.980 174.700 -0.091 0.000 1.003 20 T CA -0.537 61.487 62.100 -0.127 0.000 0.977 20 T CB 1.301 70.123 68.868 -0.077 0.000 0.996 20 T HN 1.242 nan 8.240 nan 0.000 0.448 21 I N 2.794 123.285 120.570 -0.131 0.000 2.404 21 I HA 0.699 4.867 4.170 -0.004 0.000 0.293 21 I C 0.937 177.121 176.117 0.112 0.000 0.992 21 I CA -0.789 60.499 61.300 -0.020 0.000 1.149 21 I CB 1.194 39.153 38.000 -0.068 0.000 1.315 21 I HN 1.142 nan 8.210 nan 0.000 0.446 22 T N 1.146 115.830 114.554 0.217 0.000 2.943 22 T HA 0.675 5.023 4.350 -0.004 0.000 0.284 22 T C -0.455 174.497 174.700 0.419 0.000 1.015 22 T CA -0.664 61.617 62.100 0.303 0.000 1.042 22 T CB 1.554 70.535 68.868 0.188 0.000 1.055 22 T HN 0.920 nan 8.240 nan 0.000 0.500 23 c N 2.574 121.438 118.600 0.441 0.000 2.535 23 c HA 0.818 5.386 4.570 -0.004 0.000 0.319 23 c C -0.498 173.771 174.090 0.299 0.000 1.171 23 c CA -0.706 55.804 56.329 0.303 0.000 1.394 23 c CB 0.808 43.374 42.510 0.092 0.000 1.990 23 c HN 1.230 nan 8.230 nan 0.000 0.466 24 R N 4.174 124.795 120.500 0.202 0.000 2.599 24 R HA 0.782 5.120 4.340 -0.004 0.000 0.295 24 R C -0.850 175.534 176.300 0.140 0.000 0.963 24 R CA -0.182 56.029 56.100 0.185 0.000 0.883 24 R CB 1.708 32.081 30.300 0.121 0.000 1.171 24 R HN 0.938 nan 8.270 nan 0.000 0.450 25 A N 1.956 124.870 122.820 0.158 0.000 2.317 25 A HA 0.298 4.615 4.320 -0.004 0.000 0.327 25 A C 0.718 178.328 177.584 0.042 0.000 1.178 25 A CA -0.487 51.595 52.037 0.075 0.000 0.817 25 A CB 1.374 20.429 19.000 0.092 0.000 1.189 25 A HN 0.946 nan 8.150 nan 0.000 0.489 26 S N 0.906 116.613 115.700 0.013 0.000 2.555 26 S HA 0.056 4.524 4.470 -0.004 0.000 0.230 26 S C 0.518 175.120 174.600 0.004 0.000 0.978 26 S CA 0.877 59.085 58.200 0.013 0.000 0.934 26 S CB -0.546 62.661 63.200 0.012 0.000 0.766 26 S HN 0.979 nan 8.310 nan 0.000 0.533 27 Q N -0.620 119.175 119.800 -0.008 0.000 2.575 27 Q HA 0.515 4.853 4.340 -0.004 0.000 0.290 27 Q C -1.068 174.924 176.000 -0.014 0.000 0.963 27 Q CA -0.874 54.923 55.803 -0.010 0.000 0.783 27 Q CB 0.814 29.544 28.738 -0.014 0.000 1.467 27 Q HN -0.018 nan 8.270 nan 0.000 0.402 28 S N 0.188 115.887 115.700 -0.001 0.000 2.563 28 S HA 0.168 4.635 4.470 -0.004 0.000 0.294 28 S C 0.590 175.196 174.600 0.009 0.000 1.279 28 S CA 0.315 58.525 58.200 0.015 0.000 1.069 28 S CB -0.066 63.142 63.200 0.013 0.000 0.828 28 S HN 0.866 nan 8.310 nan 0.000 0.497 29 I N 1.069 121.671 120.570 0.053 0.000 3.817 29 I HA 0.499 4.666 4.170 -0.004 0.000 0.325 29 I C 0.403 176.609 176.117 0.147 0.000 1.550 29 I CA -0.106 61.217 61.300 0.039 0.000 1.100 29 I CB -1.979 35.852 38.000 -0.281 0.000 1.216 29 I HN 1.004 nan 8.210 nan 0.000 0.481 30 E N 1.606 121.859 120.200 0.089 0.000 3.289 30 E HA -0.353 3.995 4.350 -0.004 0.000 0.386 30 E C 1.079 177.687 176.600 0.013 0.000 1.526 30 E CA 2.300 58.681 56.400 -0.032 0.000 1.519 30 E CB -1.629 27.959 29.700 -0.188 0.000 1.657 30 E HN 0.891 nan 8.360 nan 0.000 0.479 31 T N -2.609 111.799 114.554 -0.243 0.000 3.266 31 T HA 0.340 4.688 4.350 -0.004 0.000 0.278 31 T C -0.349 174.203 174.700 -0.246 0.000 1.010 31 T CA -0.364 61.676 62.100 -0.100 0.000 0.909 31 T CB -0.614 68.169 68.868 -0.142 0.000 1.122 31 T HN 0.354 nan 8.240 nan 0.000 0.536 32 W N 2.060 123.286 121.300 -0.123 0.000 1.606 32 W HA 0.639 5.297 4.660 -0.004 0.000 0.455 32 W C -0.247 175.913 176.519 -0.599 0.000 0.711 32 W CA -1.204 55.869 57.345 -0.454 0.000 1.876 32 W CB -0.098 29.099 29.460 -0.439 0.000 1.776 32 W HN 0.246 nan 8.180 nan 0.000 0.229 33 L N 2.001 123.070 121.223 -0.257 0.000 2.431 33 L HA 0.883 5.221 4.340 -0.004 0.000 0.266 33 L C -0.661 176.236 176.870 0.045 0.000 0.978 33 L CA -0.655 54.002 54.840 -0.306 0.000 0.822 33 L CB 1.540 43.068 42.059 -0.885 0.000 1.310 33 L HN 0.059 nan 8.230 nan 0.000 0.409 34 A N 3.212 126.062 122.820 0.050 0.000 2.401 34 A HA 0.812 5.130 4.320 -0.004 0.000 0.310 34 A C -2.138 175.337 177.584 -0.180 0.000 1.075 34 A CA -0.447 51.620 52.037 0.049 0.000 0.746 34 A CB 0.892 19.914 19.000 0.038 0.000 1.277 34 A HN 0.711 nan 8.150 nan 0.000 0.425 35 W N 0.173 121.432 121.300 -0.068 0.000 2.606 35 W HA 0.672 5.330 4.660 -0.004 0.000 0.332 35 W C -1.066 175.343 176.519 -0.183 0.000 1.052 35 W CA 0.005 57.366 57.345 0.028 0.000 1.223 35 W CB 1.417 30.932 29.460 0.091 0.000 1.383 35 W HN 0.605 nan 8.180 nan 0.000 0.524 36 Y N 1.070 121.671 120.300 0.501 0.000 2.499 36 Y HA 0.348 4.895 4.550 -0.004 0.000 0.347 36 Y C 0.042 176.119 175.900 0.294 0.000 0.987 36 Y CA -1.319 56.987 58.100 0.343 0.000 1.044 36 Y CB 2.059 40.721 38.460 0.336 0.000 1.245 36 Y HN 0.305 nan 8.280 nan 0.000 0.461 37 Q N 2.446 122.384 119.800 0.231 0.000 2.245 37 Q HA 0.455 4.793 4.340 -0.004 0.000 0.256 37 Q C -1.470 174.523 176.000 -0.011 0.000 0.942 37 Q CA -0.809 54.930 55.803 -0.106 0.000 0.896 37 Q CB 1.762 30.410 28.738 -0.150 0.000 1.272 37 Q HN 0.791 nan 8.270 nan 0.000 0.442 38 Q N 2.752 122.483 119.800 -0.115 0.000 2.275 38 Q HA 0.322 4.660 4.340 -0.004 0.000 0.258 38 Q C -1.716 174.264 176.000 -0.033 0.000 0.960 38 Q CA -0.643 55.163 55.803 0.006 0.000 0.801 38 Q CB 1.563 30.401 28.738 0.166 0.000 1.302 38 Q HN 0.423 nan 8.270 nan 0.000 0.433 39 K N 3.303 123.703 120.400 -0.001 0.000 2.118 39 K HA 0.453 4.771 4.320 -0.004 0.000 0.264 39 K C -2.551 174.069 176.600 0.034 0.000 1.000 39 K CA -1.741 54.558 56.287 0.021 0.000 0.929 39 K CB 0.803 33.322 32.500 0.031 0.000 1.021 39 K HN 0.343 nan 8.250 nan 0.000 0.463 40 P HA 0.074 nan 4.420 nan 0.000 0.267 40 P C 0.270 177.590 177.300 0.033 0.000 1.205 40 P CA 0.549 63.676 63.100 0.045 0.000 0.765 40 P CB 0.729 32.464 31.700 0.058 0.000 0.828 41 G N 1.407 110.221 108.800 0.024 0.000 2.179 41 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.260 41 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.260 41 G C 0.179 175.084 174.900 0.009 0.000 0.977 41 G CA 0.016 45.125 45.100 0.015 0.000 0.641 41 G HN 0.510 nan 8.290 nan 0.000 0.533 42 K N 0.161 120.569 120.400 0.012 0.000 2.258 42 K HA 0.817 5.135 4.320 -0.004 0.000 0.236 42 K C 0.445 177.046 176.600 0.001 0.000 1.008 42 K CA -0.125 56.167 56.287 0.009 0.000 0.869 42 K CB 1.587 34.097 32.500 0.016 0.000 1.171 42 K HN 0.652 nan 8.250 nan 0.000 0.447 43 A N 2.099 124.917 122.820 -0.002 0.000 2.407 43 A HA 0.391 4.708 4.320 -0.004 0.000 0.248 43 A C -2.140 175.451 177.584 0.011 0.000 1.082 43 A CA -0.960 51.070 52.037 -0.012 0.000 0.785 43 A CB -0.633 18.362 19.000 -0.009 0.000 1.020 43 A HN 0.320 nan 8.150 nan 0.000 0.489 44 P HA 0.223 nan 4.420 nan 0.000 0.269 44 P C -0.734 176.657 177.300 0.151 0.000 1.209 44 P CA 0.127 63.272 63.100 0.076 0.000 0.776 44 P CB 0.436 32.112 31.700 -0.040 0.000 0.876 45 K N 1.830 122.363 120.400 0.222 0.000 2.376 45 K HA 0.345 4.663 4.320 -0.004 0.000 0.257 45 K C -0.718 176.027 176.600 0.243 0.000 0.939 45 K CA -1.148 55.246 56.287 0.179 0.000 0.809 45 K CB 1.564 34.106 32.500 0.071 0.000 1.121 45 K HN 0.285 nan 8.250 nan 0.000 0.425 46 L N 4.835 126.168 121.223 0.182 0.000 2.534 46 L HA 0.000 4.338 4.340 -0.004 0.000 0.271 46 L C 0.381 177.197 176.870 -0.091 0.000 1.178 46 L CA 0.751 55.524 54.840 -0.112 0.000 0.907 46 L CB -0.020 41.987 42.059 -0.087 0.000 1.164 46 L HN 0.758 nan 8.230 nan 0.000 0.482 47 L N 4.888 126.036 121.223 -0.126 0.000 2.265 47 L HA 0.261 4.599 4.340 -0.004 0.000 0.195 47 L C 0.182 177.054 176.870 0.004 0.000 1.083 47 L CA 0.306 55.094 54.840 -0.086 0.000 0.798 47 L CB 0.123 42.111 42.059 -0.118 0.000 0.989 47 L HN 0.397 nan 8.230 nan 0.000 0.472 48 I N -0.992 119.623 120.570 0.074 0.000 2.582 48 I HA 0.402 4.570 4.170 -0.004 0.000 0.292 48 I C -0.835 175.396 176.117 0.190 0.000 1.066 48 I CA -0.890 60.489 61.300 0.131 0.000 1.053 48 I CB 1.471 39.610 38.000 0.231 0.000 1.241 48 I HN 0.185 nan 8.210 nan 0.000 0.421 49 Y N 1.422 121.761 120.300 0.065 0.000 2.665 49 Y HA 0.775 5.323 4.550 -0.004 0.000 0.336 49 Y C 0.455 176.459 175.900 0.173 0.000 1.085 49 Y CA -2.439 55.727 58.100 0.110 0.000 1.096 49 Y CB 0.522 38.998 38.460 0.027 0.000 1.301 49 Y HN 0.563 nan 8.280 nan 0.000 0.493 50 K N 0.871 121.509 120.400 0.397 0.000 3.035 50 K HA -0.209 4.108 4.320 -0.004 0.000 0.262 50 K C 0.663 177.291 176.600 0.048 0.000 1.024 50 K CA 1.529 57.930 56.287 0.189 0.000 0.748 50 K CB -1.551 31.015 32.500 0.110 0.000 1.247 50 K HN 1.954 nan 8.250 nan 0.000 0.482 51 A N -2.393 120.496 122.820 0.114 0.000 4.219 51 A HA -0.366 3.952 4.320 -0.004 0.000 0.252 51 A C 1.378 179.088 177.584 0.210 0.000 0.737 51 A CA 2.969 55.127 52.037 0.203 0.000 1.245 51 A CB -2.273 16.915 19.000 0.313 0.000 1.105 51 A HN 1.694 nan 8.150 nan 0.000 0.713 52 S N -3.177 112.562 115.700 0.065 0.000 2.800 52 S HA 0.344 4.812 4.470 -0.004 0.000 0.266 52 S C 0.201 174.754 174.600 -0.078 0.000 1.029 52 S CA 1.020 59.236 58.200 0.027 0.000 1.302 52 S CB -0.084 63.126 63.200 0.017 0.000 1.212 52 S HN 0.942 nan 8.310 nan 0.000 0.683 53 T N 3.987 118.406 114.554 -0.225 0.000 2.737 53 T HA 0.487 4.835 4.350 -0.004 0.000 0.296 53 T C -0.361 174.140 174.700 -0.331 0.000 0.922 53 T CA -0.165 61.704 62.100 -0.385 0.000 1.079 53 T CB 0.505 68.935 68.868 -0.729 0.000 0.892 53 T HN 0.190 nan 8.240 nan 0.000 0.514 54 L N 4.051 125.193 121.223 -0.135 0.000 2.455 54 L HA 0.210 4.547 4.340 -0.004 0.000 0.272 54 L C 0.840 177.731 176.870 0.035 0.000 1.174 54 L CA 0.352 55.174 54.840 -0.031 0.000 0.869 54 L CB 0.289 42.355 42.059 0.011 0.000 1.130 54 L HN 0.485 nan 8.230 nan 0.000 0.474 55 K N 2.157 122.625 120.400 0.114 0.000 2.350 55 K HA 0.135 4.452 4.320 -0.004 0.000 0.279 55 K C -0.028 176.627 176.600 0.092 0.000 1.027 55 K CA -0.423 55.971 56.287 0.178 0.000 0.969 55 K CB 0.561 33.148 32.500 0.145 0.000 0.954 55 K HN 0.778 nan 8.250 nan 0.000 0.474 56 T N 0.893 115.501 114.554 0.091 0.000 2.906 56 T HA 0.175 4.523 4.350 -0.004 0.000 0.320 56 T C 1.202 175.928 174.700 0.042 0.000 1.088 56 T CA 0.161 62.296 62.100 0.058 0.000 1.120 56 T CB 0.721 69.620 68.868 0.053 0.000 1.000 56 T HN 0.883 nan 8.240 nan 0.000 0.550 57 G N 0.865 109.688 108.800 0.038 0.000 2.304 57 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.252 57 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.252 57 G C 0.176 175.097 174.900 0.036 0.000 1.014 57 G CA -0.009 45.111 45.100 0.034 0.000 0.619 57 G HN 1.120 nan 8.290 nan 0.000 0.525 58 V N 3.403 123.336 119.914 0.031 0.000 2.555 58 V HA 0.455 4.573 4.120 -0.004 0.000 0.286 58 V C -1.105 175.048 176.094 0.099 0.000 1.044 58 V CA -1.008 61.307 62.300 0.025 0.000 1.026 58 V CB 1.103 32.904 31.823 -0.035 0.000 0.981 58 V HN 0.266 nan 8.190 nan 0.000 0.480 59 P HA 0.175 nan 4.420 nan 0.000 0.274 59 P C 0.594 178.020 177.300 0.211 0.000 1.231 59 P CA -0.352 62.866 63.100 0.197 0.000 0.790 59 P CB 0.548 32.383 31.700 0.225 0.000 0.951 60 S N 1.201 116.959 115.700 0.098 0.000 2.607 60 S HA -0.094 4.373 4.470 -0.004 0.000 0.224 60 S C 1.361 175.961 174.600 0.000 0.000 0.969 60 S CA 0.011 58.244 58.200 0.056 0.000 0.927 60 S CB -0.726 62.487 63.200 0.022 0.000 0.772 60 S HN 0.550 nan 8.310 nan 0.000 0.533 61 R N -0.027 120.440 120.500 -0.055 0.000 2.235 61 R HA 0.176 4.514 4.340 -0.004 0.000 0.213 61 R C -0.394 175.706 176.300 -0.333 0.000 1.059 61 R CA 0.272 56.240 56.100 -0.220 0.000 0.997 61 R CB -0.533 29.577 30.300 -0.317 0.000 0.884 61 R HN 0.386 nan 8.270 nan 0.000 0.462 62 F N 2.032 121.927 119.950 -0.091 0.000 2.420 62 F HA 0.288 4.813 4.527 -0.004 0.000 0.352 62 F C 0.499 176.231 175.800 -0.113 0.000 1.108 62 F CA -0.298 57.628 58.000 -0.124 0.000 1.162 62 F CB 1.573 40.520 39.000 -0.088 0.000 1.118 62 F HN 0.081 nan 8.300 nan 0.000 0.510 63 S N 2.034 117.740 115.700 0.010 0.000 2.564 63 S HA 0.921 5.388 4.470 -0.004 0.000 0.274 63 S C -0.747 173.817 174.600 -0.060 0.000 1.124 63 S CA -0.707 57.482 58.200 -0.018 0.000 0.869 63 S CB 1.858 65.033 63.200 -0.042 0.000 1.105 63 S HN 0.924 nan 8.310 nan 0.000 0.472 64 G N 0.555 109.353 108.800 -0.003 0.000 2.524 64 G HA2 0.756 4.714 3.960 -0.004 0.000 0.310 64 G HA3 0.756 4.714 3.960 -0.004 0.000 0.310 64 G C -0.696 174.269 174.900 0.108 0.000 1.279 64 G CA -0.367 44.771 45.100 0.064 0.000 0.974 64 G HN 1.659 nan 8.290 nan 0.000 0.484 65 S N -0.657 115.146 115.700 0.172 0.000 2.688 65 S HA 0.954 5.422 4.470 -0.004 0.000 0.275 65 S C -0.010 174.692 174.600 0.169 0.000 1.175 65 S CA 0.070 58.348 58.200 0.129 0.000 0.818 65 S CB 1.523 64.747 63.200 0.040 0.000 1.157 65 S HN 2.684 nan 8.310 nan 0.000 0.482 66 G N -0.142 108.668 108.800 0.017 0.000 2.555 66 G HA2 0.453 4.411 3.960 -0.004 0.000 0.686 66 G HA3 0.453 4.411 3.960 -0.004 0.000 0.686 66 G C -0.472 174.237 174.900 -0.319 0.000 1.275 66 G CA 0.194 45.162 45.100 -0.220 0.000 0.871 66 G HN 2.427 nan 8.290 nan 0.000 0.603 67 S N -1.202 114.105 115.700 -0.655 0.000 2.636 67 S HA 0.991 5.459 4.470 -0.004 0.000 0.266 67 S C 1.159 175.437 174.600 -0.536 0.000 1.147 67 S CA 0.699 58.616 58.200 -0.472 0.000 0.815 67 S CB 1.204 64.315 63.200 -0.149 0.000 1.119 67 S HN 3.151 nan 8.310 nan 0.000 0.470 68 G N 1.301 110.001 108.800 -0.166 0.000 2.720 68 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.293 68 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.293 68 G C 0.902 175.786 174.900 -0.027 0.000 1.256 68 G CA 1.497 46.542 45.100 -0.091 0.000 0.974 68 G HN 2.286 nan 8.290 nan 0.000 0.551 69 T N -1.419 113.059 114.554 -0.126 0.000 3.010 69 T HA 0.547 4.895 4.350 -0.004 0.000 0.257 69 T C 0.453 175.127 174.700 -0.043 0.000 1.020 69 T CA 1.208 63.313 62.100 0.008 0.000 0.938 69 T CB 0.738 69.611 68.868 0.008 0.000 1.049 69 T HN 0.614 nan 8.240 nan 0.000 0.522 70 E N 0.582 120.519 120.200 -0.437 0.000 2.244 70 E HA 0.575 4.923 4.350 -0.004 0.000 0.260 70 E C -1.699 174.567 176.600 -0.557 0.000 0.884 70 E CA -0.708 55.524 56.400 -0.280 0.000 0.777 70 E CB 1.440 31.044 29.700 -0.161 0.000 1.197 70 E HN 0.292 nan 8.360 nan 0.000 0.416 71 F N 0.486 120.504 119.950 0.113 0.000 2.577 71 F HA 0.567 5.092 4.527 -0.004 0.000 0.318 71 F C 0.206 176.189 175.800 0.305 0.000 1.065 71 F CA -0.705 57.415 58.000 0.200 0.000 0.929 71 F CB 2.369 41.493 39.000 0.207 0.000 1.237 71 F HN 0.085 nan 8.300 nan 0.000 0.468 72 T N 2.836 117.673 114.554 0.473 0.000 2.916 72 T HA 0.552 4.900 4.350 -0.004 0.000 0.298 72 T C -1.602 173.139 174.700 0.067 0.000 1.031 72 T CA -0.483 61.772 62.100 0.258 0.000 0.993 72 T CB 1.826 70.746 68.868 0.086 0.000 1.045 72 T HN 0.490 nan 8.240 nan 0.000 0.454 73 L N 2.812 123.799 121.223 -0.393 0.000 2.307 73 L HA 0.769 5.106 4.340 -0.004 0.000 0.284 73 L C -0.541 176.051 176.870 -0.464 0.000 1.023 73 L CA 0.195 54.552 54.840 -0.804 0.000 0.810 73 L CB 1.631 42.536 42.059 -1.924 0.000 1.231 73 L HN 0.635 nan 8.230 nan 0.000 0.423 74 T N 5.100 119.453 114.554 -0.335 0.000 2.807 74 T HA 0.583 4.930 4.350 -0.004 0.000 0.279 74 T C -0.624 173.888 174.700 -0.313 0.000 0.993 74 T CA -0.260 61.680 62.100 -0.267 0.000 0.970 74 T CB 1.116 69.878 68.868 -0.177 0.000 0.950 74 T HN 0.359 nan 8.240 nan 0.000 0.441 75 I N 2.497 122.847 120.570 -0.367 0.000 2.359 75 I HA 0.361 4.528 4.170 -0.004 0.000 0.284 75 I C 0.458 176.357 176.117 -0.363 0.000 1.018 75 I CA -1.035 59.968 61.300 -0.495 0.000 1.173 75 I CB 0.608 38.224 38.000 -0.641 0.000 1.326 75 I HN 0.772 nan 8.210 nan 0.000 0.462 76 S N 4.058 119.563 115.700 -0.324 0.000 2.642 76 S HA 0.575 5.043 4.470 -0.004 0.000 0.309 76 S C 1.017 175.478 174.600 -0.231 0.000 1.125 76 S CA 0.102 58.165 58.200 -0.228 0.000 1.055 76 S CB 0.284 63.383 63.200 -0.169 0.000 1.157 76 S HN 1.579 nan 8.310 nan 0.000 0.513 77 G N 3.125 111.794 108.800 -0.219 0.000 2.683 77 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.234 77 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.234 77 G C -0.191 174.563 174.900 -0.243 0.000 1.135 77 G CA -1.002 43.983 45.100 -0.191 0.000 0.975 77 G HN 0.652 nan 8.290 nan 0.000 0.511 78 L N -0.243 120.807 121.223 -0.289 0.000 2.769 78 L HA -0.073 4.265 4.340 -0.004 0.000 0.293 78 L C 1.160 177.841 176.870 -0.315 0.000 1.224 78 L CA 1.075 55.695 54.840 -0.368 0.000 0.906 78 L CB 0.226 42.043 42.059 -0.403 0.000 1.193 78 L HN 0.605 nan 8.230 nan 0.000 0.488 79 Q N 1.723 121.342 119.800 -0.301 0.000 2.241 79 Q HA 0.265 4.603 4.340 -0.004 0.000 0.262 79 Q C 0.571 176.501 176.000 -0.117 0.000 1.014 79 Q CA -0.723 54.977 55.803 -0.172 0.000 0.885 79 Q CB 1.335 30.043 28.738 -0.049 0.000 1.311 79 Q HN 0.397 nan 8.270 nan 0.000 0.461 80 F N 0.387 120.417 119.950 0.133 0.000 2.115 80 F HA -0.292 4.233 4.527 -0.003 0.000 0.300 80 F C 1.682 177.655 175.800 0.288 0.000 1.092 80 F CA 1.754 59.953 58.000 0.333 0.000 1.245 80 F CB 0.084 39.211 39.000 0.212 0.000 0.995 80 F HN 0.715 nan 8.300 nan 0.000 0.481 81 D N -0.262 120.339 120.400 0.335 0.000 2.309 81 D HA -0.147 4.491 4.640 -0.004 0.000 0.212 81 D C 1.316 177.731 176.300 0.191 0.000 0.968 81 D CA 1.020 55.161 54.000 0.236 0.000 0.882 81 D CB -0.140 40.771 40.800 0.185 0.000 0.918 81 D HN 0.173 nan 8.370 nan 0.000 0.503 82 D N -0.797 119.645 120.400 0.070 0.000 2.355 82 D HA -0.036 4.602 4.640 -0.004 0.000 0.218 82 D C -0.127 176.206 176.300 0.055 0.000 1.004 82 D CA 0.094 54.147 54.000 0.087 0.000 0.880 82 D CB -0.146 40.584 40.800 -0.117 0.000 0.911 82 D HN 0.287 nan 8.370 nan 0.000 0.528 83 F N 1.282 121.366 119.950 0.222 0.000 2.466 83 F HA 0.392 4.916 4.527 -0.004 0.000 0.363 83 F C 0.948 176.838 175.800 0.150 0.000 1.109 83 F CA -0.234 57.885 58.000 0.199 0.000 1.161 83 F CB 0.538 39.642 39.000 0.173 0.000 1.117 83 F HN -0.156 nan 8.300 nan 0.000 0.539 84 A N 2.008 124.992 122.820 0.272 0.000 2.483 84 A HA 0.657 4.974 4.320 -0.004 0.000 0.294 84 A C -0.873 176.685 177.584 -0.042 0.000 1.077 84 A CA -0.922 51.129 52.037 0.023 0.000 0.633 84 A CB 0.633 19.492 19.000 -0.234 0.000 1.318 84 A HN 0.327 nan 8.150 nan 0.000 0.455 85 T N 0.875 115.318 114.554 -0.184 0.000 2.882 85 T HA 0.620 4.968 4.350 -0.004 0.000 0.287 85 T C -1.298 173.072 174.700 -0.550 0.000 0.992 85 T CA 0.498 62.467 62.100 -0.219 0.000 1.076 85 T CB 0.200 68.961 68.868 -0.179 0.000 0.961 85 T HN 0.345 nan 8.240 nan 0.000 0.490 86 Y N 1.062 121.297 120.300 -0.108 0.000 2.409 86 Y HA 0.465 5.013 4.550 -0.003 0.000 0.343 86 Y C 0.268 176.161 175.900 -0.011 0.000 0.973 86 Y CA -0.921 57.195 58.100 0.026 0.000 1.064 86 Y CB 1.466 40.031 38.460 0.174 0.000 1.207 86 Y HN 0.712 nan 8.280 nan 0.000 0.452 87 H N 1.022 120.429 119.070 0.562 0.000 2.529 87 H HA 0.555 5.108 4.556 -0.004 0.000 0.348 87 H C -0.654 174.957 175.328 0.472 0.000 1.079 87 H CA -1.013 55.314 56.048 0.466 0.000 1.198 87 H CB 1.121 31.115 29.762 0.387 0.000 1.521 87 H HN 0.882 nan 8.280 nan 0.000 0.514 88 c N 2.316 121.083 118.600 0.278 0.000 2.349 88 c HA 0.709 5.276 4.570 -0.004 0.000 0.361 88 c C -0.353 173.726 174.090 -0.019 0.000 1.189 88 c CA -0.589 55.580 56.329 -0.267 0.000 2.155 88 c CB 1.123 43.054 42.510 -0.965 0.000 2.336 88 c HN 0.873 nan 8.230 nan 0.000 0.540 89 Q N 0.783 120.465 119.800 -0.196 0.000 2.281 89 Q HA 0.257 4.595 4.340 -0.004 0.000 0.263 89 Q C -1.536 174.349 176.000 -0.192 0.000 0.989 89 Q CA -0.164 55.465 55.803 -0.291 0.000 0.852 89 Q CB 1.327 29.863 28.738 -0.338 0.000 1.337 89 Q HN 1.059 nan 8.270 nan 0.000 0.418 90 H N 4.819 123.708 119.070 -0.303 0.000 2.620 90 H HA 0.286 4.840 4.556 -0.004 0.000 0.313 90 H C -1.510 173.712 175.328 -0.175 0.000 1.075 90 H CA -0.196 55.694 56.048 -0.263 0.000 1.397 90 H CB 0.442 30.071 29.762 -0.222 0.000 1.446 90 H HN 0.615 nan 8.280 nan 0.000 0.493 91 Y N 2.823 122.755 120.300 -0.613 0.000 2.364 91 Y HA 0.722 5.270 4.550 -0.004 0.000 0.340 91 Y C -1.064 174.386 175.900 -0.749 0.000 0.975 91 Y CA -1.010 56.735 58.100 -0.592 0.000 1.089 91 Y CB 1.050 39.320 38.460 -0.317 0.000 1.192 91 Y HN 0.649 nan 8.280 nan 0.000 0.454 92 A N 2.141 124.624 122.820 -0.561 0.000 2.389 92 A HA 0.693 5.011 4.320 -0.004 0.000 0.293 92 A C 1.334 178.663 177.584 -0.425 0.000 1.186 92 A CA -0.531 51.193 52.037 -0.520 0.000 0.828 92 A CB 0.580 19.372 19.000 -0.347 0.000 1.369 92 A HN 1.163 nan 8.150 nan 0.000 0.446 93 G N -1.284 107.209 108.800 -0.512 0.000 2.505 93 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.220 93 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.220 93 G C 0.549 174.805 174.900 -1.073 0.000 1.145 93 G CA 2.004 46.575 45.100 -0.883 0.000 0.761 93 G HN 0.693 nan 8.290 nan 0.000 0.571 94 Y N -0.103 120.131 120.300 -0.110 0.000 2.779 94 Y HA 0.418 4.966 4.550 -0.004 0.000 0.251 94 Y C 0.487 176.344 175.900 -0.070 0.000 1.145 94 Y CA -0.111 57.942 58.100 -0.077 0.000 1.201 94 Y CB 0.541 38.964 38.460 -0.062 0.000 1.281 94 Y HN 0.337 nan 8.280 nan 0.000 0.563 95 S N -0.177 115.503 115.700 -0.032 0.000 2.627 95 S HA 0.915 5.382 4.470 -0.004 0.000 0.268 95 S C -1.171 173.357 174.600 -0.121 0.000 1.130 95 S CA -0.504 57.675 58.200 -0.036 0.000 0.819 95 S CB 1.649 64.849 63.200 -0.001 0.000 1.100 95 S HN 0.459 nan 8.310 nan 0.000 0.465 96 A N 0.117 122.873 122.820 -0.107 0.000 2.612 96 A HA 0.907 5.225 4.320 -0.004 0.000 0.293 96 A C -0.662 176.838 177.584 -0.139 0.000 1.075 96 A CA -0.308 51.609 52.037 -0.199 0.000 0.680 96 A CB 1.410 20.264 19.000 -0.243 0.000 1.279 96 A HN 1.525 nan 8.150 nan 0.000 0.411 97 T N 0.270 114.708 114.554 -0.192 0.000 2.909 97 T HA 0.734 5.082 4.350 -0.004 0.000 0.299 97 T C -1.552 173.021 174.700 -0.212 0.000 1.073 97 T CA -0.250 61.800 62.100 -0.084 0.000 0.999 97 T CB 0.428 69.320 68.868 0.041 0.000 1.098 97 T HN 0.459 nan 8.240 nan 0.000 0.477 98 F N 1.388 121.344 119.950 0.009 0.000 2.507 98 F HA 0.689 5.214 4.527 -0.003 0.000 0.327 98 F C 1.292 177.114 175.800 0.036 0.000 1.068 98 F CA -0.438 57.569 58.000 0.012 0.000 0.965 98 F CB 1.602 40.585 39.000 -0.028 0.000 1.192 98 F HN 0.747 nan 8.300 nan 0.000 0.476 99 G N 0.246 109.197 108.800 0.251 0.000 2.611 99 G HA2 0.323 4.281 3.960 -0.004 0.000 0.273 99 G HA3 0.323 4.281 3.960 -0.004 0.000 0.273 99 G C -0.113 174.933 174.900 0.244 0.000 1.305 99 G CA -0.478 44.740 45.100 0.197 0.000 1.010 99 G HN 0.625 nan 8.290 nan 0.000 0.509 100 Q N -0.681 119.239 119.800 0.200 0.000 2.360 100 Q HA 0.412 4.749 4.340 -0.004 0.000 0.202 100 Q C 0.976 177.113 176.000 0.228 0.000 0.915 100 Q CA 0.196 56.110 55.803 0.186 0.000 0.943 100 Q CB -0.036 28.781 28.738 0.131 0.000 1.064 100 Q HN 1.351 nan 8.270 nan 0.000 0.511 101 G N -0.109 108.858 108.800 0.278 0.000 2.722 101 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.686 101 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.686 101 G C -0.662 174.328 174.900 0.150 0.000 1.282 101 G CA -0.466 44.743 45.100 0.182 0.000 0.817 101 G HN 0.095 nan 8.290 nan 0.000 0.605 102 T N 2.009 116.656 114.554 0.155 0.000 2.786 102 T HA 0.560 4.907 4.350 -0.004 0.000 0.283 102 T C 0.526 175.333 174.700 0.178 0.000 0.992 102 T CA -0.604 61.604 62.100 0.180 0.000 0.954 102 T CB 1.467 70.475 68.868 0.233 0.000 0.934 102 T HN 0.717 nan 8.240 nan 0.000 0.440 103 R N 2.871 123.462 120.500 0.152 0.000 2.234 103 R HA 0.478 4.815 4.340 -0.004 0.000 0.324 103 R C -0.836 175.606 176.300 0.236 0.000 1.054 103 R CA -0.366 55.837 56.100 0.173 0.000 0.912 103 R CB 0.381 30.762 30.300 0.135 0.000 1.030 103 R HN 0.407 nan 8.270 nan 0.000 0.455 104 V N 5.702 125.806 119.914 0.318 0.000 2.385 104 V HA 0.213 4.331 4.120 -0.004 0.000 0.269 104 V C -0.204 176.191 176.094 0.501 0.000 1.043 104 V CA -0.221 62.307 62.300 0.380 0.000 0.906 104 V CB 0.969 33.027 31.823 0.393 0.000 0.995 104 V HN 0.891 nan 8.190 nan 0.000 0.467 105 E N 3.706 124.176 120.200 0.449 0.000 2.433 105 E HA 0.681 5.029 4.350 -0.004 0.000 0.273 105 E C -1.136 175.529 176.600 0.108 0.000 0.950 105 E CA -0.957 55.622 56.400 0.297 0.000 0.796 105 E CB 1.814 31.701 29.700 0.312 0.000 1.330 105 E HN 0.223 nan 8.360 nan 0.000 0.455 106 I N 1.253 121.665 120.570 -0.264 0.000 2.441 106 I HA 0.172 4.340 4.170 -0.004 0.000 0.287 106 I C 0.559 176.645 176.117 -0.051 0.000 1.049 106 I CA -0.567 60.546 61.300 -0.313 0.000 1.381 106 I CB 0.409 38.121 38.000 -0.479 0.000 1.409 106 I HN 0.542 nan 8.210 nan 0.000 0.523 107 K N 5.532 125.923 120.400 -0.016 0.000 2.298 107 K HA 0.543 4.861 4.320 -0.004 0.000 0.280 107 K C 0.051 176.520 176.600 -0.218 0.000 1.032 107 K CA -0.378 55.899 56.287 -0.018 0.000 0.958 107 K CB 0.628 33.155 32.500 0.044 0.000 0.978 107 K HN 0.864 nan 8.250 nan 0.000 0.472 108 R N -0.016 120.192 120.500 -0.487 0.000 2.781 108 R HA 0.295 4.633 4.340 -0.004 0.000 0.268 108 R C -1.027 175.049 176.300 -0.374 0.000 1.047 108 R CA -0.940 54.885 56.100 -0.459 0.000 0.925 108 R CB 0.011 30.002 30.300 -0.516 0.000 1.246 108 R HN 0.555 nan 8.270 nan 0.000 0.456 109 T N -1.084 113.362 114.554 -0.180 0.000 2.898 109 T HA 0.321 4.669 4.350 -0.004 0.000 0.301 109 T C 0.529 175.285 174.700 0.093 0.000 1.049 109 T CA -0.813 61.277 62.100 -0.017 0.000 1.095 109 T CB 0.798 69.670 68.868 0.007 0.000 0.976 109 T HN 0.358 nan 8.240 nan 0.000 0.539 110 V N 1.873 121.922 119.914 0.226 0.000 2.617 110 V HA 0.403 4.520 4.120 -0.004 0.000 0.304 110 V C 0.755 177.008 176.094 0.265 0.000 1.040 110 V CA 0.317 62.820 62.300 0.339 0.000 1.149 110 V CB -0.320 31.647 31.823 0.240 0.000 0.914 110 V HN 1.232 nan 8.190 nan 0.000 0.487 111 A N 4.994 128.021 122.820 0.346 0.000 2.353 111 A HA 0.816 5.133 4.320 -0.004 0.000 0.299 111 A C 0.088 177.815 177.584 0.238 0.000 1.089 111 A CA -0.182 51.999 52.037 0.240 0.000 0.736 111 A CB 1.165 20.277 19.000 0.188 0.000 1.195 111 A HN 1.364 nan 8.150 nan 0.000 0.447 112 A N 4.371 127.288 122.820 0.162 0.000 2.520 112 A HA 0.576 4.894 4.320 -0.004 0.000 0.235 112 A C -2.041 175.541 177.584 -0.003 0.000 1.065 112 A CA -0.693 51.382 52.037 0.064 0.000 0.764 112 A CB -0.471 18.572 19.000 0.072 0.000 1.002 112 A HN 0.609 nan 8.150 nan 0.000 0.502 113 P HA 0.226 nan 4.420 nan 0.000 0.274 113 P C -0.599 176.707 177.300 0.010 0.000 1.237 113 P CA -0.276 62.834 63.100 0.015 0.000 0.793 113 P CB 0.830 32.465 31.700 -0.108 0.000 0.977 114 S N 0.217 115.964 115.700 0.078 0.000 2.525 114 S HA 0.424 4.891 4.470 -0.004 0.000 0.278 114 S C 0.110 174.666 174.600 -0.073 0.000 1.234 114 S CA -0.679 57.510 58.200 -0.019 0.000 1.058 114 S CB 0.762 64.043 63.200 0.135 0.000 0.983 114 S HN 0.237 nan 8.310 nan 0.000 0.495 115 V N 3.337 123.011 119.914 -0.401 0.000 2.555 115 V HA 0.626 4.743 4.120 -0.004 0.000 0.302 115 V C -0.997 174.687 176.094 -0.684 0.000 1.038 115 V CA -0.617 61.496 62.300 -0.313 0.000 0.887 115 V CB 0.776 32.464 31.823 -0.225 0.000 0.991 115 V HN 0.842 nan 8.190 nan 0.000 0.434 116 F N 3.053 122.967 119.950 -0.061 0.000 2.578 116 F HA 0.668 5.193 4.527 -0.004 0.000 0.311 116 F C -0.268 175.390 175.800 -0.238 0.000 1.094 116 F CA -0.821 57.059 58.000 -0.200 0.000 0.923 116 F CB 2.116 40.949 39.000 -0.279 0.000 1.230 116 F HN 0.350 nan 8.300 nan 0.000 0.450 117 I N 3.138 123.625 120.570 -0.138 0.000 2.441 117 I HA 0.663 4.831 4.170 -0.004 0.000 0.295 117 I C -1.401 174.563 176.117 -0.255 0.000 0.994 117 I CA -0.987 60.326 61.300 0.021 0.000 1.144 117 I CB 1.197 39.340 38.000 0.237 0.000 1.314 117 I HN 0.521 nan 8.210 nan 0.000 0.445 118 F N 7.887 127.995 119.950 0.265 0.000 2.477 118 F HA 0.621 5.146 4.527 -0.003 0.000 0.335 118 F C -2.056 173.738 175.800 -0.011 0.000 1.130 118 F CA -2.414 55.634 58.000 0.080 0.000 0.948 118 F CB 1.675 40.706 39.000 0.052 0.000 1.154 118 F HN 0.357 nan 8.300 nan 0.000 0.439 119 P HA 0.102 nan 4.420 nan 0.000 0.271 119 P C -2.575 174.614 177.300 -0.184 0.000 1.233 119 P CA -1.143 61.656 63.100 -0.503 0.000 0.789 119 P CB -0.121 31.027 31.700 -0.920 0.000 0.951 120 P HA 0.056 nan 4.420 nan 0.000 0.271 120 P C -0.020 177.179 177.300 -0.168 0.000 1.216 120 P CA 0.164 63.120 63.100 -0.240 0.000 0.776 120 P CB 0.203 31.638 31.700 -0.440 0.000 0.881 121 S N 1.702 117.328 115.700 -0.123 0.000 2.558 121 S HA -0.044 4.423 4.470 -0.004 0.000 0.291 121 S C 1.181 175.732 174.600 -0.081 0.000 1.306 121 S CA -0.028 58.120 58.200 -0.087 0.000 1.056 121 S CB -0.080 63.073 63.200 -0.077 0.000 0.836 121 S HN 0.446 nan 8.310 nan 0.000 0.504 122 D N 1.938 122.308 120.400 -0.049 0.000 2.144 122 D HA -0.113 4.524 4.640 -0.004 0.000 0.199 122 D C 1.845 178.124 176.300 -0.035 0.000 0.984 122 D CA 0.989 54.971 54.000 -0.030 0.000 0.834 122 D CB -0.168 40.626 40.800 -0.011 0.000 0.955 122 D HN 0.755 nan 8.370 nan 0.000 0.465 123 E N 0.444 120.621 120.200 -0.038 0.000 2.097 123 E HA -0.268 4.080 4.350 -0.004 0.000 0.196 123 E C 1.986 178.558 176.600 -0.047 0.000 1.000 123 E CA 1.196 57.573 56.400 -0.038 0.000 0.804 123 E CB 0.050 29.727 29.700 -0.038 0.000 0.740 123 E HN 0.298 nan 8.360 nan 0.000 0.454 124 Q N -0.150 119.610 119.800 -0.066 0.000 2.083 124 Q HA -0.152 4.186 4.340 -0.004 0.000 0.198 124 Q C 2.269 178.221 176.000 -0.080 0.000 0.969 124 Q CA 0.737 56.493 55.803 -0.078 0.000 0.838 124 Q CB -0.016 28.660 28.738 -0.103 0.000 0.900 124 Q HN 0.252 nan 8.270 nan 0.000 0.436 125 L N 1.607 122.776 121.223 -0.090 0.000 2.129 125 L HA -0.186 4.151 4.340 -0.004 0.000 0.212 125 L C 2.190 179.042 176.870 -0.031 0.000 1.087 125 L CA 1.777 56.574 54.840 -0.072 0.000 0.757 125 L CB -0.566 41.461 42.059 -0.053 0.000 0.896 125 L HN 0.184 nan 8.230 nan 0.000 0.434 126 K N -1.513 118.870 120.400 -0.028 0.000 2.209 126 K HA -0.121 4.197 4.320 -0.004 0.000 0.204 126 K C 2.018 178.608 176.600 -0.017 0.000 1.048 126 K CA 1.153 57.431 56.287 -0.016 0.000 0.940 126 K CB 0.143 32.633 32.500 -0.017 0.000 0.729 126 K HN 0.309 nan 8.250 nan 0.000 0.451 127 S N -1.071 114.613 115.700 -0.027 0.000 2.374 127 S HA -0.001 4.467 4.470 -0.004 0.000 0.207 127 S C 1.392 175.981 174.600 -0.019 0.000 1.042 127 S CA 1.270 59.455 58.200 -0.024 0.000 1.034 127 S CB 0.040 63.221 63.200 -0.032 0.000 1.018 127 S HN 0.573 nan 8.310 nan 0.000 0.419 128 G N -0.285 108.500 108.800 -0.025 0.000 4.681 128 G HA2 0.162 4.120 3.960 -0.004 0.000 0.220 128 G HA3 0.162 4.120 3.960 -0.004 0.000 0.220 128 G C -0.252 174.633 174.900 -0.024 0.000 0.713 128 G CA -0.236 44.856 45.100 -0.014 0.000 1.021 128 G HN 0.435 nan 8.290 nan 0.000 0.751 129 T N 0.918 115.441 114.554 -0.051 0.000 2.887 129 T HA 0.745 5.093 4.350 -0.004 0.000 0.288 129 T C -0.339 174.276 174.700 -0.140 0.000 1.021 129 T CA 0.190 62.246 62.100 -0.073 0.000 1.000 129 T CB 2.100 70.928 68.868 -0.067 0.000 1.034 129 T HN 0.907 nan 8.240 nan 0.000 0.467 130 A N 1.935 124.640 122.820 -0.192 0.000 2.319 130 A HA 0.698 5.015 4.320 -0.004 0.000 0.310 130 A C -0.146 177.267 177.584 -0.286 0.000 1.152 130 A CA -0.685 51.130 52.037 -0.369 0.000 0.783 130 A CB 0.823 19.399 19.000 -0.706 0.000 1.184 130 A HN 0.652 nan 8.150 nan 0.000 0.474 131 S N 1.508 117.058 115.700 -0.251 0.000 2.438 131 S HA 0.485 4.953 4.470 -0.004 0.000 0.316 131 S C -0.130 174.370 174.600 -0.167 0.000 1.084 131 S CA -0.451 57.639 58.200 -0.184 0.000 1.107 131 S CB 1.051 64.180 63.200 -0.119 0.000 0.981 131 S HN 0.574 nan 8.310 nan 0.000 0.466 132 V N 4.107 123.911 119.914 -0.183 0.000 2.439 132 V HA 0.515 4.632 4.120 -0.004 0.000 0.282 132 V C -0.060 176.086 176.094 0.087 0.000 1.039 132 V CA -0.625 61.652 62.300 -0.039 0.000 0.913 132 V CB 1.443 33.206 31.823 -0.099 0.000 0.983 132 V HN 0.599 nan 8.190 nan 0.000 0.460 133 V N 3.730 123.886 119.914 0.404 0.000 2.540 133 V HA 0.417 4.535 4.120 -0.004 0.000 0.302 133 V C -0.402 176.128 176.094 0.727 0.000 1.035 133 V CA -0.468 62.144 62.300 0.520 0.000 0.873 133 V CB 1.932 33.960 31.823 0.340 0.000 0.992 133 V HN 1.030 nan 8.190 nan 0.000 0.428 134 c N 6.689 125.681 118.600 0.655 0.000 2.345 134 c HA 0.781 5.349 4.570 -0.004 0.000 0.323 134 c C -0.525 173.766 174.090 0.334 0.000 1.276 134 c CA -0.644 55.903 56.329 0.363 0.000 1.543 134 c CB 0.473 42.969 42.510 -0.023 0.000 2.211 134 c HN 0.836 nan 8.230 nan 0.000 0.493 135 L N 6.797 128.245 121.223 0.375 0.000 2.296 135 L HA 0.739 5.076 4.340 -0.004 0.000 0.286 135 L C -1.206 175.862 176.870 0.330 0.000 1.023 135 L CA -0.077 54.989 54.840 0.377 0.000 0.812 135 L CB 1.198 43.544 42.059 0.477 0.000 1.223 135 L HN 0.565 nan 8.230 nan 0.000 0.421 136 L N 5.209 126.602 121.223 0.283 0.000 2.276 136 L HA 0.483 4.821 4.340 -0.004 0.000 0.286 136 L C -0.359 176.755 176.870 0.407 0.000 1.024 136 L CA 0.004 55.005 54.840 0.269 0.000 0.826 136 L CB 0.903 43.061 42.059 0.165 0.000 1.211 136 L HN 0.657 nan 8.230 nan 0.000 0.422 137 N N 2.840 121.762 118.700 0.370 0.000 2.419 137 N HA 0.314 5.052 4.740 -0.004 0.000 0.277 137 N C -0.361 175.303 175.510 0.257 0.000 1.006 137 N CA -0.190 53.045 53.050 0.309 0.000 0.923 137 N CB 0.520 39.209 38.487 0.336 0.000 1.140 137 N HN 0.524 nan 8.380 nan 0.000 0.488 138 N N 1.852 120.627 118.700 0.124 0.000 2.696 138 N HA -0.233 4.505 4.740 -0.004 0.000 0.256 138 N C -1.206 174.364 175.510 0.101 0.000 1.031 138 N CA 0.380 53.451 53.050 0.036 0.000 0.730 138 N CB -1.205 37.313 38.487 0.052 0.000 0.894 138 N HN 0.419 nan 8.380 nan 0.000 0.544 139 F N -0.808 119.183 119.950 0.069 0.000 2.509 139 F HA 0.821 5.345 4.527 -0.004 0.000 0.334 139 F C -0.308 175.648 175.800 0.260 0.000 1.060 139 F CA -1.195 56.815 58.000 0.016 0.000 0.997 139 F CB 0.975 39.791 39.000 -0.306 0.000 1.271 139 F HN 0.037 nan 8.300 nan 0.000 0.488 140 Y N 1.793 122.344 120.300 0.418 0.000 2.474 140 Y HA 0.443 4.991 4.550 -0.004 0.000 0.326 140 Y C -2.967 173.239 175.900 0.511 0.000 1.160 140 Y CA -2.191 56.173 58.100 0.440 0.000 1.056 140 Y CB 2.165 40.778 38.460 0.254 0.000 1.330 140 Y HN 0.519 nan 8.280 nan 0.000 0.447 141 P HA 0.207 nan 4.420 nan 0.000 0.297 141 P C 0.075 177.381 177.300 0.009 0.000 1.303 141 P CA -0.056 62.664 63.100 -0.633 0.000 0.753 141 P CB 1.154 32.465 31.700 -0.649 0.000 1.281 142 R N -0.388 119.909 120.500 -0.339 0.000 2.148 142 R HA -0.042 4.296 4.340 -0.004 0.000 0.223 142 R C 0.443 176.777 176.300 0.057 0.000 1.088 142 R CA 0.730 56.567 56.100 -0.439 0.000 0.985 142 R CB -0.116 29.518 30.300 -1.111 0.000 0.880 142 R HN 0.485 nan 8.270 nan 0.000 0.451 143 E N 1.003 121.185 120.200 -0.030 0.000 2.344 143 E HA 0.326 4.674 4.350 -0.004 0.000 0.270 143 E C -0.853 175.745 176.600 -0.002 0.000 1.021 143 E CA 0.024 56.413 56.400 -0.017 0.000 0.887 143 E CB 1.272 30.930 29.700 -0.069 0.000 0.997 143 E HN 0.300 nan 8.360 nan 0.000 0.429 144 A N 2.615 125.411 122.820 -0.039 0.000 2.606 144 A HA 0.639 4.957 4.320 -0.004 0.000 0.293 144 A C -1.063 176.465 177.584 -0.093 0.000 1.082 144 A CA -0.923 51.040 52.037 -0.124 0.000 0.685 144 A CB 1.821 20.568 19.000 -0.422 0.000 1.284 144 A HN 0.518 nan 8.150 nan 0.000 0.408 145 K N 1.051 121.387 120.400 -0.107 0.000 2.443 145 K HA 0.672 4.990 4.320 -0.004 0.000 0.252 145 K C -1.937 174.599 176.600 -0.107 0.000 0.933 145 K CA -0.425 55.814 56.287 -0.079 0.000 0.792 145 K CB 2.107 34.570 32.500 -0.063 0.000 1.185 145 K HN 0.506 nan 8.250 nan 0.000 0.425 146 V N 4.304 124.163 119.914 -0.092 0.000 2.495 146 V HA 0.380 4.497 4.120 -0.004 0.000 0.298 146 V C -0.787 175.224 176.094 -0.138 0.000 1.031 146 V CA -0.723 61.481 62.300 -0.161 0.000 0.871 146 V CB 1.719 33.445 31.823 -0.162 0.000 0.988 146 V HN 0.772 nan 8.190 nan 0.000 0.432 147 Q N 3.106 122.782 119.800 -0.207 0.000 2.356 147 Q HA 0.426 4.764 4.340 -0.004 0.000 0.270 147 Q C -1.681 174.203 176.000 -0.194 0.000 1.058 147 Q CA -0.527 55.211 55.803 -0.108 0.000 0.802 147 Q CB 2.993 31.699 28.738 -0.054 0.000 1.303 147 Q HN 0.715 nan 8.270 nan 0.000 0.444 148 W N 2.136 123.445 121.300 0.014 0.000 2.417 148 W HA 0.406 5.065 4.660 -0.002 0.000 0.317 148 W C -0.003 176.511 176.519 -0.008 0.000 1.121 148 W CA -0.384 56.974 57.345 0.022 0.000 1.208 148 W CB 1.222 30.715 29.460 0.054 0.000 1.253 148 W HN 0.237 nan 8.180 nan 0.000 0.533 149 K N 2.093 122.624 120.400 0.217 0.000 2.371 149 K HA 0.704 5.022 4.320 -0.004 0.000 0.251 149 K C -1.384 175.222 176.600 0.011 0.000 0.934 149 K CA -1.092 55.235 56.287 0.067 0.000 0.798 149 K CB 2.560 35.051 32.500 -0.015 0.000 1.204 149 K HN 0.131 nan 8.250 nan 0.000 0.427 150 V N 2.659 122.494 119.914 -0.130 0.000 2.443 150 V HA 0.112 4.230 4.120 -0.004 0.000 0.293 150 V C -0.623 175.220 176.094 -0.417 0.000 1.021 150 V CA -0.803 61.274 62.300 -0.372 0.000 0.848 150 V CB 1.403 32.990 31.823 -0.393 0.000 0.998 150 V HN 0.863 nan 8.190 nan 0.000 0.424 151 D N 3.974 124.131 120.400 -0.406 0.000 2.692 151 D HA -0.253 4.385 4.640 -0.004 0.000 0.233 151 D C 0.963 177.155 176.300 -0.181 0.000 1.172 151 D CA 1.513 55.358 54.000 -0.257 0.000 0.636 151 D CB -0.895 39.779 40.800 -0.210 0.000 1.028 151 D HN 1.004 nan 8.370 nan 0.000 0.419 152 N N -2.505 116.102 118.700 -0.156 0.000 2.936 152 N HA -0.273 4.465 4.740 -0.004 0.000 0.236 152 N C 0.081 175.537 175.510 -0.090 0.000 0.930 152 N CA 1.082 54.070 53.050 -0.103 0.000 0.966 152 N CB -0.549 37.890 38.487 -0.080 0.000 1.090 152 N HN 0.495 nan 8.380 nan 0.000 0.592 153 A N 0.755 123.503 122.820 -0.120 0.000 2.347 153 A HA 0.445 4.763 4.320 -0.004 0.000 0.287 153 A C 0.196 177.749 177.584 -0.052 0.000 1.199 153 A CA -0.236 51.746 52.037 -0.091 0.000 0.851 153 A CB 0.391 19.316 19.000 -0.126 0.000 1.118 153 A HN 0.257 nan 8.150 nan 0.000 0.525 154 L N 2.675 123.886 121.223 -0.019 0.000 2.499 154 L HA 0.113 4.451 4.340 -0.004 0.000 0.273 154 L C 0.184 177.078 176.870 0.040 0.000 1.195 154 L CA 0.893 55.744 54.840 0.019 0.000 0.882 154 L CB 0.181 42.247 42.059 0.011 0.000 1.133 154 L HN 0.684 nan 8.230 nan 0.000 0.483 155 Q N 3.213 123.071 119.800 0.096 0.000 2.222 155 Q HA 0.624 4.962 4.340 -0.004 0.000 0.252 155 Q C -0.575 175.483 176.000 0.097 0.000 0.926 155 Q CA -0.368 55.493 55.803 0.097 0.000 0.899 155 Q CB 1.803 30.627 28.738 0.142 0.000 1.250 155 Q HN 0.774 nan 8.270 nan 0.000 0.441 156 S N -1.798 113.941 115.700 0.065 0.000 2.541 156 S HA 0.690 5.158 4.470 -0.004 0.000 0.271 156 S C 0.437 175.063 174.600 0.044 0.000 1.133 156 S CA -0.053 58.185 58.200 0.062 0.000 0.876 156 S CB 1.780 65.010 63.200 0.050 0.000 1.105 156 S HN 0.916 nan 8.310 nan 0.000 0.470 157 G N 2.307 111.133 108.800 0.044 0.000 2.199 157 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.254 157 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.254 157 G C 0.222 175.132 174.900 0.018 0.000 0.982 157 G CA 0.460 45.578 45.100 0.030 0.000 0.632 157 G HN 1.474 nan 8.290 nan 0.000 0.529 158 N N 0.143 118.848 118.700 0.009 0.000 2.235 158 N HA 0.338 5.076 4.740 -0.004 0.000 0.231 158 N C 0.296 175.765 175.510 -0.068 0.000 1.177 158 N CA 0.684 53.718 53.050 -0.026 0.000 0.874 158 N CB 0.277 38.745 38.487 -0.031 0.000 1.097 158 N HN 0.885 nan 8.380 nan 0.000 0.518 159 S N -0.802 114.887 115.700 -0.018 0.000 2.536 159 S HA 0.636 5.104 4.470 -0.004 0.000 0.298 159 S C -0.729 173.908 174.600 0.063 0.000 1.083 159 S CA -0.722 57.477 58.200 -0.001 0.000 0.995 159 S CB 2.324 65.582 63.200 0.098 0.000 1.058 159 S HN 0.151 nan 8.310 nan 0.000 0.488 160 Q N 0.568 120.414 119.800 0.077 0.000 2.423 160 Q HA 0.565 4.903 4.340 -0.004 0.000 0.278 160 Q C -1.273 174.805 176.000 0.129 0.000 1.097 160 Q CA -0.805 55.052 55.803 0.089 0.000 0.809 160 Q CB 2.568 31.339 28.738 0.055 0.000 1.391 160 Q HN 0.902 nan 8.270 nan 0.000 0.428 161 E N -0.396 119.876 120.200 0.120 0.000 2.367 161 E HA 0.734 5.082 4.350 -0.004 0.000 0.273 161 E C -1.298 175.367 176.600 0.108 0.000 0.903 161 E CA -0.902 55.579 56.400 0.135 0.000 0.764 161 E CB 2.032 31.821 29.700 0.148 0.000 1.252 161 E HN 0.516 nan 8.360 nan 0.000 0.446 162 S N 0.552 116.320 115.700 0.115 0.000 2.595 162 S HA 0.727 5.195 4.470 -0.004 0.000 0.281 162 S C -0.975 173.699 174.600 0.123 0.000 1.117 162 S CA -0.750 57.511 58.200 0.101 0.000 0.873 162 S CB 1.681 64.928 63.200 0.078 0.000 1.108 162 S HN 0.423 nan 8.310 nan 0.000 0.477 163 V N 1.913 121.898 119.914 0.119 0.000 2.823 163 V HA 0.679 4.796 4.120 -0.004 0.000 0.312 163 V C 0.404 176.572 176.094 0.124 0.000 1.072 163 V CA -0.599 61.788 62.300 0.145 0.000 0.937 163 V CB 2.084 34.000 31.823 0.155 0.000 1.013 163 V HN 1.169 nan 8.190 nan 0.000 0.430 164 T N 0.375 115.000 114.554 0.119 0.000 2.904 164 T HA 0.462 4.810 4.350 -0.004 0.000 0.290 164 T C -0.051 174.723 174.700 0.123 0.000 1.018 164 T CA -0.741 61.407 62.100 0.080 0.000 1.075 164 T CB 0.998 69.878 68.868 0.020 0.000 0.986 164 T HN 0.553 nan 8.240 nan 0.000 0.523 165 E N 1.066 121.307 120.200 0.070 0.000 2.442 165 E HA 0.018 4.366 4.350 -0.004 0.000 0.260 165 E C 0.250 176.785 176.600 -0.108 0.000 1.148 165 E CA -0.167 56.263 56.400 0.050 0.000 0.976 165 E CB 0.258 29.973 29.700 0.026 0.000 0.967 165 E HN 0.779 nan 8.360 nan 0.000 0.454 166 Q N 1.193 120.847 119.800 -0.242 0.000 2.313 166 Q HA -0.025 4.312 4.340 -0.004 0.000 0.266 166 Q C -0.628 175.170 176.000 -0.335 0.000 0.989 166 Q CA -0.153 55.291 55.803 -0.600 0.000 0.890 166 Q CB 0.523 28.911 28.738 -0.583 0.000 1.200 166 Q HN 0.347 nan 8.270 nan 0.000 0.396 167 D N 1.565 121.761 120.400 -0.341 0.000 2.458 167 D HA -0.055 4.583 4.640 -0.004 0.000 0.243 167 D C 1.024 177.225 176.300 -0.165 0.000 1.146 167 D CA 0.718 54.594 54.000 -0.206 0.000 0.877 167 D CB 0.909 41.602 40.800 -0.179 0.000 1.176 167 D HN 0.643 nan 8.370 nan 0.000 0.461 168 S N 3.725 119.345 115.700 -0.134 0.000 2.380 168 S HA -0.345 4.123 4.470 -0.004 0.000 0.229 168 S C 1.739 176.271 174.600 -0.112 0.000 1.043 168 S CA 1.449 59.569 58.200 -0.133 0.000 1.038 168 S CB -0.249 62.871 63.200 -0.134 0.000 0.872 168 S HN 0.653 nan 8.310 nan 0.000 0.456 169 K N 1.741 122.083 120.400 -0.097 0.000 2.078 169 K HA -0.047 4.271 4.320 -0.004 0.000 0.203 169 K C 1.055 177.612 176.600 -0.071 0.000 1.043 169 K CA 1.388 57.631 56.287 -0.073 0.000 0.960 169 K CB -0.021 32.442 32.500 -0.061 0.000 0.761 169 K HN 0.559 nan 8.250 nan 0.000 0.448 170 D N -1.488 118.858 120.400 -0.091 0.000 2.469 170 D HA 0.126 4.764 4.640 -0.004 0.000 0.213 170 D C -0.302 175.916 176.300 -0.137 0.000 1.135 170 D CA -0.036 53.909 54.000 -0.093 0.000 0.834 170 D CB 0.827 41.586 40.800 -0.069 0.000 1.009 170 D HN 0.071 nan 8.370 nan 0.000 0.507 171 S N -0.804 114.792 115.700 -0.173 0.000 3.490 171 S HA -0.179 4.289 4.470 -0.004 0.000 0.301 171 S C 0.565 175.012 174.600 -0.255 0.000 1.233 171 S CA 1.021 59.080 58.200 -0.236 0.000 0.914 171 S CB -2.518 60.544 63.200 -0.231 0.000 1.047 171 S HN 0.848 nan 8.310 nan 0.000 0.602 172 T N -1.257 113.157 114.554 -0.233 0.000 2.897 172 T HA 0.747 5.094 4.350 -0.004 0.000 0.278 172 T C -0.298 174.123 174.700 -0.465 0.000 0.981 172 T CA -0.566 61.426 62.100 -0.180 0.000 0.973 172 T CB 0.950 69.773 68.868 -0.075 0.000 1.092 172 T HN 0.169 nan 8.240 nan 0.000 0.543 173 Y N -0.629 119.444 120.300 -0.379 0.000 2.509 173 Y HA 0.648 5.195 4.550 -0.004 0.000 0.341 173 Y C 0.505 175.916 175.900 -0.814 0.000 1.038 173 Y CA -0.867 56.893 58.100 -0.567 0.000 1.089 173 Y CB 2.494 40.558 38.460 -0.660 0.000 1.241 173 Y HN 0.762 nan 8.280 nan 0.000 0.468 174 S N 2.080 117.622 115.700 -0.262 0.000 2.599 174 S HA 0.740 5.208 4.470 -0.004 0.000 0.294 174 S C -1.610 173.100 174.600 0.182 0.000 1.094 174 S CA -0.830 57.344 58.200 -0.042 0.000 0.931 174 S CB 1.924 65.147 63.200 0.038 0.000 1.093 174 S HN 0.584 nan 8.310 nan 0.000 0.488 175 L N 1.328 122.784 121.223 0.388 0.000 2.422 175 L HA 0.776 5.113 4.340 -0.004 0.000 0.264 175 L C -0.997 176.024 176.870 0.252 0.000 0.984 175 L CA -0.167 54.874 54.840 0.336 0.000 0.819 175 L CB 2.120 44.434 42.059 0.424 0.000 1.330 175 L HN 0.676 nan 8.230 nan 0.000 0.410 176 S N 2.327 118.149 115.700 0.203 0.000 2.561 176 S HA 0.624 5.092 4.470 -0.004 0.000 0.303 176 S C -1.103 173.625 174.600 0.214 0.000 1.110 176 S CA -0.374 57.948 58.200 0.202 0.000 1.034 176 S CB 1.566 64.859 63.200 0.156 0.000 1.010 176 S HN 0.664 nan 8.310 nan 0.000 0.482 177 S N 3.182 119.052 115.700 0.283 0.000 2.482 177 S HA 0.729 5.197 4.470 -0.004 0.000 0.303 177 S C -0.915 173.960 174.600 0.459 0.000 1.091 177 S CA -0.359 58.062 58.200 0.369 0.000 1.057 177 S CB 1.278 64.738 63.200 0.434 0.000 1.031 177 S HN 0.712 nan 8.310 nan 0.000 0.485 178 T N 4.994 119.720 114.554 0.286 0.000 2.815 178 T HA 0.408 4.756 4.350 -0.004 0.000 0.289 178 T C -0.821 173.802 174.700 -0.128 0.000 1.000 178 T CA -0.396 61.767 62.100 0.106 0.000 0.958 178 T CB 0.965 69.860 68.868 0.045 0.000 0.944 178 T HN 0.538 nan 8.240 nan 0.000 0.442 179 L N 4.017 124.923 121.223 -0.529 0.000 2.305 179 L HA 0.587 4.925 4.340 -0.004 0.000 0.281 179 L C -0.147 176.499 176.870 -0.373 0.000 1.085 179 L CA 0.454 54.854 54.840 -0.734 0.000 0.813 179 L CB 0.897 42.077 42.059 -1.465 0.000 1.157 179 L HN 0.584 nan 8.230 nan 0.000 0.436 180 T N 6.399 120.813 114.554 -0.234 0.000 2.824 180 T HA 0.742 5.090 4.350 -0.004 0.000 0.282 180 T C -0.700 173.946 174.700 -0.090 0.000 0.993 180 T CA -0.353 61.661 62.100 -0.145 0.000 0.967 180 T CB 1.036 69.846 68.868 -0.097 0.000 0.960 180 T HN 0.451 nan 8.240 nan 0.000 0.441 181 L N 1.665 122.849 121.223 -0.066 0.000 2.415 181 L HA 0.638 4.975 4.340 -0.004 0.000 0.256 181 L C 0.461 177.335 176.870 0.006 0.000 1.010 181 L CA -1.230 53.615 54.840 0.009 0.000 0.826 181 L CB 2.197 44.316 42.059 0.099 0.000 1.405 181 L HN 0.694 nan 8.230 nan 0.000 0.410 182 S N -0.394 115.330 115.700 0.040 0.000 2.600 182 S HA 0.161 4.629 4.470 -0.004 0.000 0.265 182 S C 0.837 175.482 174.600 0.074 0.000 1.325 182 S CA -0.287 57.934 58.200 0.035 0.000 1.002 182 S CB 1.230 64.453 63.200 0.039 0.000 0.921 182 S HN 0.797 nan 8.310 nan 0.000 0.554 183 K N 1.097 121.530 120.400 0.056 0.000 2.026 183 K HA -0.132 4.186 4.320 -0.004 0.000 0.208 183 K C 2.264 178.947 176.600 0.139 0.000 1.048 183 K CA 1.307 57.656 56.287 0.103 0.000 0.929 183 K CB -1.014 31.519 32.500 0.055 0.000 0.713 183 K HN 0.770 nan 8.250 nan 0.000 0.439 184 A N 1.912 124.780 122.820 0.081 0.000 1.896 184 A HA -0.276 4.042 4.320 -0.004 0.000 0.220 184 A C 1.812 179.434 177.584 0.063 0.000 1.206 184 A CA 2.403 54.475 52.037 0.058 0.000 0.647 184 A CB -0.928 18.094 19.000 0.036 0.000 0.828 184 A HN 0.486 nan 8.150 nan 0.000 0.455 185 D N -2.272 118.184 120.400 0.094 0.000 2.117 185 D HA -0.115 4.523 4.640 -0.004 0.000 0.198 185 D C 1.735 178.152 176.300 0.194 0.000 0.982 185 D CA 1.483 55.552 54.000 0.115 0.000 0.828 185 D CB -0.492 40.396 40.800 0.147 0.000 0.967 185 D HN 0.584 nan 8.370 nan 0.000 0.464 186 Y N 1.749 122.124 120.300 0.125 0.000 2.165 186 Y HA -0.176 4.372 4.550 -0.003 0.000 0.286 186 Y C 1.724 177.757 175.900 0.221 0.000 1.155 186 Y CA 1.632 59.852 58.100 0.199 0.000 1.164 186 Y CB -0.049 38.447 38.460 0.060 0.000 0.978 186 Y HN -0.019 nan 8.280 nan 0.000 0.513 187 E N -0.649 119.599 120.200 0.080 0.000 2.502 187 E HA -0.061 4.287 4.350 -0.004 0.000 0.194 187 E C 1.324 177.871 176.600 -0.089 0.000 1.062 187 E CA 0.066 56.450 56.400 -0.028 0.000 0.867 187 E CB 0.187 29.922 29.700 0.058 0.000 0.888 187 E HN 0.204 nan 8.360 nan 0.000 0.510 188 K N -0.083 120.215 120.400 -0.169 0.000 2.404 188 K HA 0.154 4.472 4.320 -0.004 0.000 0.194 188 K C -0.123 176.154 176.600 -0.538 0.000 1.023 188 K CA 0.390 56.470 56.287 -0.346 0.000 1.094 188 K CB 0.132 32.384 32.500 -0.414 0.000 0.841 188 K HN 0.245 nan 8.250 nan 0.000 0.523 189 H N -1.335 117.695 119.070 -0.067 0.000 2.834 189 H HA 0.306 4.860 4.556 -0.004 0.000 0.369 189 H C 0.883 176.093 175.328 -0.197 0.000 1.174 189 H CA -0.753 55.195 56.048 -0.167 0.000 1.165 189 H CB 2.748 32.347 29.762 -0.271 0.000 1.820 189 H HN -0.236 nan 8.280 nan 0.000 0.558 190 K N 0.825 121.153 120.400 -0.120 0.000 2.274 190 K HA 0.188 4.506 4.320 -0.004 0.000 0.219 190 K C -0.025 176.462 176.600 -0.189 0.000 1.058 190 K CA 0.378 56.609 56.287 -0.095 0.000 0.920 190 K CB 0.689 33.156 32.500 -0.055 0.000 1.124 190 K HN 0.256 nan 8.250 nan 0.000 0.464 191 V N 1.947 121.673 119.914 -0.313 0.000 2.465 191 V HA 0.347 4.465 4.120 -0.004 0.000 0.279 191 V C -1.682 174.047 176.094 -0.608 0.000 1.045 191 V CA -0.526 61.574 62.300 -0.333 0.000 0.938 191 V CB 0.562 32.273 31.823 -0.186 0.000 0.986 191 V HN 0.238 nan 8.190 nan 0.000 0.467 192 Y N 4.659 124.701 120.300 -0.430 0.000 2.350 192 Y HA 0.809 5.358 4.550 -0.003 0.000 0.338 192 Y C 0.309 176.046 175.900 -0.272 0.000 0.961 192 Y CA -0.092 57.780 58.100 -0.381 0.000 1.100 192 Y CB 2.226 40.293 38.460 -0.656 0.000 1.179 192 Y HN 0.987 nan 8.280 nan 0.000 0.454 193 A N 1.900 124.786 122.820 0.110 0.000 2.422 193 A HA 0.640 4.958 4.320 -0.004 0.000 0.302 193 A C -1.623 175.936 177.584 -0.041 0.000 1.041 193 A CA -0.676 51.372 52.037 0.017 0.000 0.708 193 A CB 1.117 20.086 19.000 -0.052 0.000 1.257 193 A HN 0.833 nan 8.150 nan 0.000 0.414 194 c N 2.283 120.728 118.600 -0.258 0.000 2.293 194 c HA 0.614 5.182 4.570 -0.004 0.000 0.323 194 c C -0.092 173.787 174.090 -0.352 0.000 1.240 194 c CA -0.349 55.622 56.329 -0.597 0.000 1.497 194 c CB -0.451 41.668 42.510 -0.653 0.000 2.171 194 c HN 0.861 nan 8.230 nan 0.000 0.465 195 E N 4.591 124.605 120.200 -0.310 0.000 2.115 195 E HA 0.454 4.802 4.350 -0.004 0.000 0.282 195 E C -1.121 175.357 176.600 -0.205 0.000 0.987 195 E CA -0.195 56.081 56.400 -0.206 0.000 0.797 195 E CB 1.262 30.877 29.700 -0.141 0.000 1.086 195 E HN 0.614 nan 8.360 nan 0.000 0.397 196 V N 4.468 124.275 119.914 -0.178 0.000 2.370 196 V HA 0.248 4.365 4.120 -0.004 0.000 0.279 196 V C 0.011 176.034 176.094 -0.118 0.000 1.029 196 V CA -0.470 61.732 62.300 -0.164 0.000 0.870 196 V CB 1.719 33.436 31.823 -0.176 0.000 0.984 196 V HN 0.678 nan 8.190 nan 0.000 0.451 197 T N 4.642 119.132 114.554 -0.106 0.000 2.794 197 T HA 0.621 4.969 4.350 -0.004 0.000 0.280 197 T C -0.815 173.857 174.700 -0.047 0.000 0.987 197 T CA -0.328 61.728 62.100 -0.073 0.000 0.993 197 T CB 0.769 69.593 68.868 -0.073 0.000 0.939 197 T HN 0.870 nan 8.240 nan 0.000 0.449 198 H N 0.688 119.672 119.070 -0.142 0.000 3.085 198 H HA 0.268 4.822 4.556 -0.004 0.000 0.356 198 H C 0.796 176.075 175.328 -0.081 0.000 1.178 198 H CA -0.513 55.445 56.048 -0.150 0.000 1.214 198 H CB 1.568 31.195 29.762 -0.224 0.000 1.881 198 H HN 0.534 nan 8.280 nan 0.000 0.538 199 Q N 2.420 121.818 119.800 -0.669 0.000 2.173 199 Q HA -0.121 4.217 4.340 -0.004 0.000 0.208 199 Q C 1.674 177.619 176.000 -0.092 0.000 0.989 199 Q CA 2.097 57.685 55.803 -0.358 0.000 0.872 199 Q CB -0.243 28.228 28.738 -0.445 0.000 0.909 199 Q HN 0.878 nan 8.270 nan 0.000 0.420 200 G N -0.738 108.150 108.800 0.146 0.000 2.744 200 G HA2 0.026 3.983 3.960 -0.004 0.000 0.211 200 G HA3 0.026 3.983 3.960 -0.004 0.000 0.211 200 G C 0.150 175.144 174.900 0.156 0.000 1.143 200 G CA -0.036 45.215 45.100 0.252 0.000 0.788 200 G HN 0.059 nan 8.290 nan 0.000 0.534 201 L N 0.701 121.995 121.223 0.118 0.000 2.344 201 L HA 0.367 4.705 4.340 -0.004 0.000 0.272 201 L C 1.498 178.378 176.870 0.017 0.000 1.035 201 L CA -0.331 54.538 54.840 0.049 0.000 0.807 201 L CB 1.577 43.653 42.059 0.029 0.000 1.237 201 L HN 0.110 nan 8.230 nan 0.000 0.442 202 S N -0.855 114.848 115.700 0.005 0.000 2.528 202 S HA 0.148 4.615 4.470 -0.004 0.000 0.219 202 S C 0.476 175.068 174.600 -0.014 0.000 0.985 202 S CA 0.249 58.446 58.200 -0.004 0.000 0.914 202 S CB -0.033 63.166 63.200 -0.002 0.000 0.776 202 S HN 0.704 nan 8.310 nan 0.000 0.526 203 S N -0.156 115.533 115.700 -0.019 0.000 2.587 203 S HA 0.635 5.103 4.470 -0.004 0.000 0.269 203 S C -3.568 171.011 174.600 -0.035 0.000 1.154 203 S CA -1.459 56.724 58.200 -0.027 0.000 0.824 203 S CB 0.412 63.596 63.200 -0.027 0.000 1.118 203 S HN 0.002 nan 8.310 nan 0.000 0.462 204 P HA 0.298 nan 4.420 nan 0.000 0.265 204 P C -0.960 176.300 177.300 -0.066 0.000 1.193 204 P CA -0.320 62.745 63.100 -0.059 0.000 0.765 204 P CB 0.370 32.033 31.700 -0.063 0.000 0.823 205 V N 3.942 123.807 119.914 -0.082 0.000 2.439 205 V HA 0.289 4.407 4.120 -0.004 0.000 0.282 205 V C 0.400 176.426 176.094 -0.113 0.000 1.039 205 V CA 0.012 62.256 62.300 -0.094 0.000 0.913 205 V CB 1.504 33.264 31.823 -0.105 0.000 0.983 205 V HN 0.523 nan 8.190 nan 0.000 0.460 206 T N 5.669 120.160 114.554 -0.104 0.000 2.779 206 T HA 0.457 4.804 4.350 -0.004 0.000 0.280 206 T C -0.398 174.238 174.700 -0.107 0.000 0.987 206 T CA -0.772 61.261 62.100 -0.112 0.000 0.966 206 T CB 0.971 69.784 68.868 -0.092 0.000 0.933 206 T HN 0.427 nan 8.240 nan 0.000 0.442 207 K N 2.457 122.786 120.400 -0.119 0.000 2.323 207 K HA 0.675 4.992 4.320 -0.004 0.000 0.259 207 K C -0.684 175.895 176.600 -0.036 0.000 0.947 207 K CA -0.631 55.605 56.287 -0.085 0.000 0.819 207 K CB 2.182 34.614 32.500 -0.114 0.000 1.109 207 K HN 0.527 nan 8.250 nan 0.000 0.429 208 S N 2.113 117.815 115.700 0.003 0.000 2.568 208 S HA 0.746 5.214 4.470 -0.004 0.000 0.293 208 S C -0.873 173.806 174.600 0.131 0.000 1.089 208 S CA -0.854 57.349 58.200 0.005 0.000 0.945 208 S CB 0.917 64.097 63.200 -0.032 0.000 1.077 208 S HN 0.502 nan 8.310 nan 0.000 0.485 209 F N -0.514 119.516 119.950 0.133 0.000 2.599 209 F HA 0.688 5.213 4.527 -0.004 0.000 0.311 209 F C -0.909 174.988 175.800 0.162 0.000 1.076 209 F CA -1.138 56.940 58.000 0.129 0.000 0.937 209 F CB 0.933 40.017 39.000 0.140 0.000 1.282 209 F HN 0.262 nan 8.300 nan 0.000 0.460 210 N N 2.028 120.919 118.700 0.318 0.000 2.422 210 N HA 0.229 4.967 4.740 -0.004 0.000 0.266 210 N C -0.615 175.147 175.510 0.419 0.000 1.007 210 N CA -0.576 52.616 53.050 0.236 0.000 0.941 210 N CB 1.604 40.169 38.487 0.130 0.000 1.115 210 N HN 0.708 nan 8.380 nan 0.000 0.492 211 R N 1.616 122.376 120.500 0.433 0.000 2.485 211 R HA 0.178 4.516 4.340 -0.004 0.000 0.304 211 R C 0.541 176.965 176.300 0.207 0.000 0.934 211 R CA 0.960 57.277 56.100 0.361 0.000 1.102 211 R CB -0.484 29.913 30.300 0.163 0.000 0.906 211 R HN 0.831 nan 8.270 nan 0.000 0.407 212 G N 0.000 108.911 108.800 0.185 0.000 5.446 212 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 212 G CA 0.000 45.172 45.100 0.119 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925