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 2w08_1_D DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.296 175.328 -0.053 0.000 0.993 1 H CA 0.000 56.012 56.048 -0.061 0.000 1.023 1 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 2 T N 1.137 115.738 114.554 0.079 0.000 2.876 2 T HA 0.246 4.593 4.350 -0.004 0.000 0.289 2 T C -0.774 173.898 174.700 -0.046 0.000 1.014 2 T CA -0.746 61.370 62.100 0.027 0.000 0.986 2 T CB 1.882 70.809 68.868 0.097 0.000 1.021 2 T HN 0.505 nan 8.240 nan 0.000 0.458 3 D N 2.621 122.981 120.400 -0.068 0.000 2.380 3 D HA 0.207 4.845 4.640 -0.004 0.000 0.230 3 D C 0.417 176.589 176.300 -0.213 0.000 1.154 3 D CA -0.430 53.503 54.000 -0.111 0.000 0.859 3 D CB 0.541 41.318 40.800 -0.039 0.000 1.045 3 D HN 0.404 nan 8.370 nan 0.000 0.495 4 L N 2.384 123.330 121.223 -0.461 0.000 2.685 4 L HA 0.147 4.484 4.340 -0.004 0.000 0.233 4 L C 0.730 177.454 176.870 -0.243 0.000 1.173 4 L CA -0.279 54.184 54.840 -0.628 0.000 0.961 4 L CB -0.109 41.035 42.059 -1.526 0.000 1.217 4 L HN 0.186 nan 8.230 nan 0.000 0.478 5 S N 0.883 116.564 115.700 -0.032 0.000 2.626 5 S HA 0.149 4.616 4.470 -0.004 0.000 0.303 5 S C 1.356 176.013 174.600 0.094 0.000 1.256 5 S CA 0.852 59.141 58.200 0.148 0.000 1.069 5 S CB 0.488 63.749 63.200 0.101 0.000 0.807 5 S HN 0.715 nan 8.310 nan 0.000 0.500 6 G N 2.732 111.604 108.800 0.120 0.000 2.162 6 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.260 6 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.260 6 G C -0.144 174.766 174.900 0.015 0.000 0.976 6 G CA 0.469 45.587 45.100 0.029 0.000 0.655 6 G HN 0.615 nan 8.290 nan 0.000 0.533 7 K N -0.704 119.750 120.400 0.090 0.000 2.395 7 K HA 0.783 5.101 4.320 -0.004 0.000 0.247 7 K C -0.039 176.654 176.600 0.156 0.000 0.973 7 K CA -0.518 55.795 56.287 0.044 0.000 0.828 7 K CB 3.070 35.530 32.500 -0.066 0.000 1.272 7 K HN 0.631 nan 8.250 nan 0.000 0.439 8 V N -1.724 118.238 119.914 0.081 0.000 3.001 8 V HA 0.596 4.713 4.120 -0.004 0.000 0.314 8 V C -0.974 175.149 176.094 0.048 0.000 1.099 8 V CA -1.090 61.309 62.300 0.166 0.000 0.989 8 V CB 1.110 33.088 31.823 0.258 0.000 1.040 8 V HN 0.484 nan 8.190 nan 0.000 0.434 9 F N 1.600 121.692 119.950 0.237 0.000 2.427 9 F HA 0.617 5.141 4.527 -0.005 0.000 0.352 9 F C 0.424 176.195 175.800 -0.049 0.000 1.100 9 F CA -0.574 57.400 58.000 -0.044 0.000 1.191 9 F CB 1.440 40.364 39.000 -0.128 0.000 1.128 9 F HN 0.325 nan 8.300 nan 0.000 0.533 10 V N 5.185 125.090 119.914 -0.015 0.000 2.347 10 V HA 0.265 4.382 4.120 -0.004 0.000 0.280 10 V C -0.519 175.379 176.094 -0.326 0.000 1.021 10 V CA -0.805 61.472 62.300 -0.039 0.000 0.847 10 V CB 0.728 32.531 31.823 -0.034 0.000 0.990 10 V HN 0.415 nan 8.190 nan 0.000 0.444 11 F N 6.573 126.527 119.950 0.007 0.000 2.351 11 F HA 0.405 4.929 4.527 -0.004 0.000 0.362 11 F C -1.678 174.004 175.800 -0.196 0.000 1.131 11 F CA -2.292 55.652 58.000 -0.094 0.000 1.187 11 F CB 1.082 40.090 39.000 0.013 0.000 1.434 11 F HN 0.390 nan 8.300 nan 0.000 0.553 12 P HA 0.024 nan 4.420 nan 0.000 0.249 12 P C -0.519 176.746 177.300 -0.059 0.000 1.229 12 P CA 0.410 63.396 63.100 -0.191 0.000 0.788 12 P CB 0.289 31.757 31.700 -0.387 0.000 1.072 13 R N -1.841 118.655 120.500 -0.006 0.000 2.692 13 R HA 0.438 4.775 4.340 -0.004 0.000 0.269 13 R C -1.065 175.249 176.300 0.023 0.000 1.030 13 R CA -0.959 55.165 56.100 0.041 0.000 0.882 13 R CB 0.914 31.304 30.300 0.149 0.000 1.250 13 R HN -0.233 nan 8.270 nan 0.000 0.465 14 E N 1.544 121.745 120.200 0.001 0.000 2.338 14 E HA 0.313 4.660 4.350 -0.004 0.000 0.272 14 E C -0.999 175.623 176.600 0.037 0.000 1.029 14 E CA -0.013 56.384 56.400 -0.005 0.000 0.872 14 E CB 0.813 30.502 29.700 -0.018 0.000 1.015 14 E HN 0.695 nan 8.360 nan 0.000 0.417 15 S N 1.826 117.551 115.700 0.042 0.000 2.636 15 S HA 0.159 4.626 4.470 -0.004 0.000 0.266 15 S C -0.571 174.067 174.600 0.064 0.000 1.147 15 S CA -0.634 57.606 58.200 0.067 0.000 0.815 15 S CB 1.381 64.644 63.200 0.104 0.000 1.119 15 S HN 0.362 nan 8.310 nan 0.000 0.470 16 V N 1.228 121.198 119.914 0.093 0.000 3.528 16 V HA 0.235 4.353 4.120 -0.004 0.000 0.294 16 V C 1.565 177.783 176.094 0.207 0.000 1.404 16 V CA 1.381 63.760 62.300 0.132 0.000 1.065 16 V CB -0.333 31.567 31.823 0.128 0.000 0.904 16 V HN 1.153 nan 8.190 nan 0.000 0.435 17 T N -3.519 111.143 114.554 0.180 0.000 3.038 17 T HA 0.172 4.519 4.350 -0.004 0.000 0.244 17 T C 0.402 175.293 174.700 0.318 0.000 1.016 17 T CA -0.017 62.232 62.100 0.247 0.000 1.098 17 T CB -0.031 68.945 68.868 0.181 0.000 0.954 17 T HN 0.364 nan 8.240 nan 0.000 0.469 18 D N 3.570 124.106 120.400 0.227 0.000 2.317 18 D HA 0.360 4.998 4.640 -0.004 0.000 0.252 18 D C 0.112 176.579 176.300 0.278 0.000 1.174 18 D CA 0.153 54.296 54.000 0.238 0.000 0.866 18 D CB 0.514 41.452 40.800 0.230 0.000 1.127 18 D HN 0.700 nan 8.370 nan 0.000 0.467 19 H N -1.560 117.551 119.070 0.070 0.000 3.003 19 H HA 0.504 5.057 4.556 -0.005 0.000 0.327 19 H C -1.774 173.565 175.328 0.019 0.000 1.353 19 H CA -0.949 55.117 56.048 0.031 0.000 1.142 19 H CB 0.262 29.872 29.762 -0.253 0.000 1.864 19 H HN 0.059 nan 8.280 nan 0.000 0.529 20 V N 2.119 122.036 119.914 0.004 0.000 2.540 20 V HA 0.252 4.369 4.120 -0.004 0.000 0.302 20 V C -0.274 175.779 176.094 -0.068 0.000 1.035 20 V CA -0.958 61.221 62.300 -0.200 0.000 0.873 20 V CB 1.572 33.094 31.823 -0.501 0.000 0.992 20 V HN 0.652 nan 8.190 nan 0.000 0.428 21 N N 4.552 123.222 118.700 -0.051 0.000 2.434 21 N HA 0.533 5.271 4.740 -0.004 0.000 0.272 21 N C -0.862 174.649 175.510 0.003 0.000 1.040 21 N CA -0.274 52.773 53.050 -0.005 0.000 0.956 21 N CB 1.954 40.441 38.487 0.001 0.000 1.108 21 N HN 0.530 nan 8.380 nan 0.000 0.481 22 L N 3.024 124.240 121.223 -0.012 0.000 2.282 22 L HA 0.544 4.881 4.340 -0.004 0.000 0.288 22 L C 0.082 176.947 176.870 -0.009 0.000 1.033 22 L CA -0.667 54.194 54.840 0.035 0.000 0.807 22 L CB 1.146 43.251 42.059 0.076 0.000 1.209 22 L HN 0.299 nan 8.230 nan 0.000 0.423 23 I N 2.394 122.955 120.570 -0.016 0.000 2.339 23 I HA 0.384 4.551 4.170 -0.004 0.000 0.290 23 I C 0.052 176.152 176.117 -0.028 0.000 0.994 23 I CA -0.050 61.223 61.300 -0.044 0.000 1.191 23 I CB 1.960 39.915 38.000 -0.075 0.000 1.343 23 I HN 0.500 nan 8.210 nan 0.000 0.458 24 T N 6.521 121.076 114.554 0.001 0.000 2.952 24 T HA 0.483 4.831 4.350 -0.004 0.000 0.305 24 T C -2.564 172.163 174.700 0.044 0.000 1.064 24 T CA -1.365 60.759 62.100 0.039 0.000 1.008 24 T CB 1.681 70.596 68.868 0.079 0.000 1.078 24 T HN 0.367 nan 8.240 nan 0.000 0.459 25 P HA 0.276 nan 4.420 nan 0.000 0.220 25 P C -0.615 176.726 177.300 0.069 0.000 1.806 25 P CA -0.474 62.662 63.100 0.060 0.000 0.976 25 P CB -0.365 31.374 31.700 0.066 0.000 1.952 26 L N 1.601 122.868 121.223 0.074 0.000 2.312 26 L HA 0.199 4.537 4.340 -0.004 0.000 0.287 26 L C 1.166 178.086 176.870 0.083 0.000 1.091 26 L CA 0.493 55.392 54.840 0.098 0.000 0.846 26 L CB 0.206 42.347 42.059 0.137 0.000 1.219 26 L HN 0.020 nan 8.230 nan 0.000 0.439 27 E N 3.034 123.278 120.200 0.073 0.000 2.340 27 E HA 0.044 4.392 4.350 -0.004 0.000 0.198 27 E C -0.011 176.619 176.600 0.050 0.000 0.961 27 E CA 0.251 56.684 56.400 0.054 0.000 0.905 27 E CB 0.525 30.250 29.700 0.041 0.000 0.884 27 E HN 0.669 nan 8.360 nan 0.000 0.491 28 K N 1.366 121.803 120.400 0.062 0.000 2.164 28 K HA 0.497 4.814 4.320 -0.004 0.000 0.258 28 K C -2.804 173.845 176.600 0.081 0.000 0.951 28 K CA -2.090 54.226 56.287 0.048 0.000 0.844 28 K CB 1.440 33.962 32.500 0.037 0.000 1.099 28 K HN -0.353 nan 8.250 nan 0.000 0.435 29 P HA -0.059 nan 4.420 nan 0.000 0.266 29 P C -0.822 176.592 177.300 0.189 0.000 1.193 29 P CA 0.054 63.217 63.100 0.105 0.000 0.770 29 P CB 0.403 32.108 31.700 0.009 0.000 0.836 30 L N 3.306 124.688 121.223 0.266 0.000 2.276 30 L HA 0.189 4.527 4.340 -0.004 0.000 0.286 30 L C 1.542 178.680 176.870 0.446 0.000 1.061 30 L CA 0.043 55.081 54.840 0.330 0.000 0.807 30 L CB 0.789 43.044 42.059 0.326 0.000 1.177 30 L HN 0.452 nan 8.230 nan 0.000 0.429 31 Q N 1.636 121.670 119.800 0.390 0.000 2.349 31 Q HA 0.169 4.506 4.340 -0.004 0.000 0.209 31 Q C -0.283 175.808 176.000 0.153 0.000 0.920 31 Q CA 0.532 56.514 55.803 0.298 0.000 0.901 31 Q CB 0.636 29.521 28.738 0.245 0.000 1.021 31 Q HN 0.610 nan 8.270 nan 0.000 0.519 32 N N -0.013 118.820 118.700 0.221 0.000 2.242 32 N HA 0.476 5.213 4.740 -0.004 0.000 0.292 32 N C -1.241 174.474 175.510 0.342 0.000 1.125 32 N CA -0.377 52.752 53.050 0.131 0.000 0.783 32 N CB 2.205 40.703 38.487 0.019 0.000 1.558 32 N HN -0.002 nan 8.380 nan 0.000 0.472 33 F N -1.828 118.239 119.950 0.195 0.000 2.713 33 F HA 0.694 5.219 4.527 -0.004 0.000 0.311 33 F C -1.316 174.591 175.800 0.178 0.000 1.141 33 F CA -0.663 57.460 58.000 0.205 0.000 0.939 33 F CB 1.525 40.648 39.000 0.205 0.000 1.325 33 F HN 0.153 nan 8.300 nan 0.000 0.453 34 T N 2.971 117.790 114.554 0.441 0.000 2.886 34 T HA 0.658 5.005 4.350 -0.004 0.000 0.292 34 T C -1.888 173.183 174.700 0.618 0.000 1.012 34 T CA -0.453 61.853 62.100 0.344 0.000 0.982 34 T CB 1.727 70.675 68.868 0.134 0.000 1.018 34 T HN 0.839 nan 8.240 nan 0.000 0.451 35 L N 2.976 124.476 121.223 0.460 0.000 2.381 35 L HA 0.791 5.128 4.340 -0.004 0.000 0.274 35 L C -1.343 175.699 176.870 0.286 0.000 0.988 35 L CA -0.268 54.776 54.840 0.340 0.000 0.824 35 L CB 0.864 42.980 42.059 0.096 0.000 1.263 35 L HN 0.821 nan 8.230 nan 0.000 0.410 36 c N 4.924 123.749 118.600 0.375 0.000 2.561 36 c HA 0.930 5.498 4.570 -0.004 0.000 0.319 36 c C -0.675 173.545 174.090 0.216 0.000 1.198 36 c CA -0.740 55.690 56.329 0.168 0.000 1.665 36 c CB 0.858 43.597 42.510 0.381 0.000 2.258 36 c HN 0.818 nan 8.230 nan 0.000 0.493 37 F N -0.633 119.262 119.950 -0.091 0.000 2.807 37 F HA 0.698 5.222 4.527 -0.004 0.000 0.316 37 F C -1.007 174.750 175.800 -0.070 0.000 1.162 37 F CA -1.217 56.738 58.000 -0.075 0.000 0.910 37 F CB 0.885 39.844 39.000 -0.069 0.000 1.314 37 F HN 0.362 nan 8.300 nan 0.000 0.454 38 R N 1.121 121.784 120.500 0.272 0.000 2.589 38 R HA 0.916 5.253 4.340 -0.004 0.000 0.293 38 R C -1.182 175.471 176.300 0.587 0.000 0.963 38 R CA -1.026 55.314 56.100 0.400 0.000 0.905 38 R CB 1.987 32.545 30.300 0.429 0.000 1.144 38 R HN 1.022 nan 8.270 nan 0.000 0.459 39 A N 2.105 125.253 122.820 0.547 0.000 2.539 39 A HA 0.560 4.877 4.320 -0.004 0.000 0.296 39 A C -2.078 175.634 177.584 0.213 0.000 1.073 39 A CA -0.491 51.834 52.037 0.480 0.000 0.700 39 A CB 1.682 20.970 19.000 0.480 0.000 1.296 39 A HN 0.622 nan 8.150 nan 0.000 0.405 40 Y N 1.050 121.284 120.300 -0.110 0.000 2.315 40 Y HA 0.676 5.224 4.550 -0.005 0.000 0.324 40 Y C -0.530 175.258 175.900 -0.186 0.000 1.062 40 Y CA -1.001 56.830 58.100 -0.448 0.000 1.159 40 Y CB 1.677 39.299 38.460 -1.396 0.000 1.145 40 Y HN 0.929 nan 8.280 nan 0.000 0.442 41 S N 3.498 119.146 115.700 -0.088 0.000 2.536 41 S HA 0.452 4.919 4.470 -0.004 0.000 0.271 41 S C -0.902 173.563 174.600 -0.226 0.000 1.134 41 S CA -0.563 57.447 58.200 -0.316 0.000 0.897 41 S CB 0.981 63.949 63.200 -0.387 0.000 1.094 41 S HN 0.686 nan 8.310 nan 0.000 0.473 42 D N 3.143 123.367 120.400 -0.294 0.000 2.501 42 D HA 0.222 4.859 4.640 -0.004 0.000 0.226 42 D C 0.171 176.539 176.300 0.112 0.000 1.198 42 D CA -0.268 53.641 54.000 -0.152 0.000 0.830 42 D CB -0.326 40.282 40.800 -0.320 0.000 1.014 42 D HN 0.401 nan 8.370 nan 0.000 0.496 43 L N 0.573 121.811 121.223 0.024 0.000 2.416 43 L HA 0.148 4.485 4.340 -0.004 0.000 0.272 43 L C 1.164 178.164 176.870 0.217 0.000 1.161 43 L CA -0.120 54.758 54.840 0.063 0.000 0.845 43 L CB 1.187 43.174 42.059 -0.120 0.000 1.119 43 L HN -0.006 nan 8.230 nan 0.000 0.464 44 S N 1.000 116.748 115.700 0.080 0.000 2.483 44 S HA 0.057 4.524 4.470 -0.004 0.000 0.221 44 S C 0.697 175.254 174.600 -0.072 0.000 1.030 44 S CA -0.149 57.980 58.200 -0.119 0.000 0.925 44 S CB 0.139 63.239 63.200 -0.167 0.000 0.795 44 S HN 0.653 nan 8.310 nan 0.000 0.511 45 R N 1.549 122.054 120.500 0.008 0.000 2.738 45 R HA 0.632 4.969 4.340 -0.004 0.000 0.275 45 R C 0.212 176.516 176.300 0.007 0.000 1.121 45 R CA -0.227 55.874 56.100 0.003 0.000 1.207 45 R CB 0.104 30.419 30.300 0.026 0.000 1.141 45 R HN 0.055 nan 8.270 nan 0.000 0.571 46 A N 0.752 123.534 122.820 -0.062 0.000 2.425 46 A HA 0.360 4.678 4.320 -0.004 0.000 0.242 46 A C -0.820 176.668 177.584 -0.160 0.000 1.077 46 A CA -0.132 51.763 52.037 -0.236 0.000 0.781 46 A CB -0.256 18.670 19.000 -0.123 0.000 1.020 46 A HN 0.756 nan 8.150 nan 0.000 0.494 47 Y N -1.068 118.953 120.300 -0.466 0.000 2.592 47 Y HA 0.631 5.179 4.550 -0.004 0.000 0.334 47 Y C -0.271 175.374 175.900 -0.425 0.000 1.136 47 Y CA -0.780 57.139 58.100 -0.301 0.000 1.042 47 Y CB 0.660 39.081 38.460 -0.065 0.000 1.325 47 Y HN 0.585 nan 8.280 nan 0.000 0.457 48 S N 1.660 117.426 115.700 0.109 0.000 2.523 48 S HA 0.427 4.895 4.470 -0.004 0.000 0.275 48 S C 0.238 174.945 174.600 0.179 0.000 1.281 48 S CA -0.550 57.770 58.200 0.200 0.000 1.050 48 S CB 0.383 63.714 63.200 0.219 0.000 0.937 48 S HN 0.794 nan 8.310 nan 0.000 0.492 49 L N 3.817 125.139 121.223 0.165 0.000 2.253 49 L HA 0.452 4.789 4.340 -0.004 0.000 0.205 49 L C -0.010 176.801 176.870 -0.097 0.000 1.078 49 L CA 0.295 55.133 54.840 -0.004 0.000 0.805 49 L CB 0.168 42.365 42.059 0.231 0.000 0.963 49 L HN 0.691 nan 8.230 nan 0.000 0.459 50 F N -0.283 119.615 119.950 -0.087 0.000 2.689 50 F HA 0.381 4.905 4.527 -0.004 0.000 0.332 50 F C -0.621 175.197 175.800 0.031 0.000 1.209 50 F CA -0.649 57.293 58.000 -0.097 0.000 1.028 50 F CB 1.611 40.557 39.000 -0.090 0.000 1.291 50 F HN -0.359 nan 8.300 nan 0.000 0.500 51 S N 6.152 121.660 115.700 -0.321 0.000 2.530 51 S HA 0.512 4.979 4.470 -0.004 0.000 0.322 51 S C -1.980 172.490 174.600 -0.216 0.000 1.085 51 S CA -0.319 57.792 58.200 -0.149 0.000 1.096 51 S CB 0.635 63.777 63.200 -0.097 0.000 0.988 51 S HN 0.611 nan 8.310 nan 0.000 0.466 52 Y N 5.494 125.688 120.300 -0.176 0.000 2.332 52 Y HA 0.629 5.177 4.550 -0.004 0.000 0.326 52 Y C -1.070 174.823 175.900 -0.011 0.000 0.978 52 Y CA -0.957 57.072 58.100 -0.118 0.000 1.205 52 Y CB 0.820 39.278 38.460 -0.004 0.000 1.131 52 Y HN 0.671 nan 8.280 nan 0.000 0.462 53 N N 2.416 121.161 118.700 0.075 0.000 2.292 53 N HA 0.608 5.345 4.740 -0.004 0.000 0.303 53 N C -0.750 174.865 175.510 0.175 0.000 1.140 53 N CA -0.393 52.745 53.050 0.147 0.000 0.788 53 N CB 2.074 40.629 38.487 0.113 0.000 1.361 53 N HN 0.679 nan 8.380 nan 0.000 0.489 54 T N -2.203 112.477 114.554 0.210 0.000 2.910 54 T HA 0.401 4.748 4.350 -0.004 0.000 0.287 54 T C -0.207 174.427 174.700 -0.109 0.000 1.050 54 T CA -0.768 61.413 62.100 0.136 0.000 1.011 54 T CB 1.099 70.019 68.868 0.086 0.000 1.195 54 T HN 0.209 nan 8.240 nan 0.000 0.540 55 Q N 0.380 119.830 119.800 -0.584 0.000 2.239 55 Q HA 0.409 4.746 4.340 -0.004 0.000 0.286 55 Q C 1.432 177.301 176.000 -0.219 0.000 1.102 55 Q CA 1.790 57.217 55.803 -0.626 0.000 0.936 55 Q CB -0.574 27.777 28.738 -0.646 0.000 1.127 55 Q HN 1.455 nan 8.270 nan 0.000 0.380 56 G N 4.133 112.861 108.800 -0.121 0.000 2.184 56 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.264 56 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.264 56 G C -0.159 174.743 174.900 0.003 0.000 0.975 56 G CA 0.308 45.382 45.100 -0.043 0.000 0.642 56 G HN 0.563 nan 8.290 nan 0.000 0.536 57 R N 0.398 120.912 120.500 0.023 0.000 2.473 57 R HA 0.426 4.763 4.340 -0.004 0.000 0.303 57 R C -1.372 174.975 176.300 0.077 0.000 1.002 57 R CA -0.820 55.317 56.100 0.063 0.000 0.884 57 R CB 1.368 31.726 30.300 0.097 0.000 1.173 57 R HN 0.221 nan 8.270 nan 0.000 0.464 58 D N 1.591 122.023 120.400 0.053 0.000 2.264 58 D HA 0.100 4.737 4.640 -0.004 0.000 0.249 58 D C -0.054 176.263 176.300 0.028 0.000 1.070 58 D CA 0.171 54.191 54.000 0.033 0.000 0.912 58 D CB 0.689 41.489 40.800 -0.000 0.000 1.193 58 D HN 0.381 nan 8.370 nan 0.000 0.427 59 N N 1.727 120.427 118.700 -0.001 0.000 2.727 59 N HA -0.219 4.519 4.740 -0.004 0.000 0.249 59 N C 0.457 176.007 175.510 0.067 0.000 1.048 59 N CA 0.852 53.881 53.050 -0.035 0.000 0.714 59 N CB -0.980 37.395 38.487 -0.186 0.000 0.959 59 N HN 0.564 nan 8.380 nan 0.000 0.544 60 E N 0.228 120.507 120.200 0.131 0.000 2.106 60 E HA 0.091 4.438 4.350 -0.004 0.000 0.192 60 E C 0.488 177.123 176.600 0.058 0.000 0.984 60 E CA 1.038 57.535 56.400 0.162 0.000 0.806 60 E CB 0.258 30.142 29.700 0.307 0.000 0.750 60 E HN 0.589 nan 8.360 nan 0.000 0.458 61 L N 0.627 121.887 121.223 0.061 0.000 2.541 61 L HA 0.382 4.719 4.340 -0.004 0.000 0.266 61 L C -2.040 174.922 176.870 0.153 0.000 0.966 61 L CA -0.887 53.917 54.840 -0.060 0.000 0.871 61 L CB 1.220 42.953 42.059 -0.543 0.000 1.232 61 L HN 0.088 nan 8.230 nan 0.000 0.408 62 L N 5.734 127.091 121.223 0.223 0.000 2.409 62 L HA 0.664 5.001 4.340 -0.004 0.000 0.272 62 L C -1.467 175.665 176.870 0.436 0.000 0.980 62 L CA -0.331 54.673 54.840 0.274 0.000 0.826 62 L CB 2.190 44.264 42.059 0.025 0.000 1.268 62 L HN 0.269 nan 8.230 nan 0.000 0.407 63 V N 5.629 125.831 119.914 0.481 0.000 2.347 63 V HA 0.442 4.559 4.120 -0.004 0.000 0.280 63 V C -1.126 175.282 176.094 0.524 0.000 1.021 63 V CA -0.466 62.170 62.300 0.559 0.000 0.847 63 V CB 1.050 33.234 31.823 0.602 0.000 0.990 63 V HN 0.709 nan 8.190 nan 0.000 0.444 64 Y N 4.219 124.722 120.300 0.339 0.000 2.442 64 Y HA 0.631 5.178 4.550 -0.005 0.000 0.344 64 Y C -0.273 175.648 175.900 0.035 0.000 0.976 64 Y CA -1.292 56.915 58.100 0.178 0.000 1.040 64 Y CB 2.033 40.627 38.460 0.223 0.000 1.228 64 Y HN 0.581 nan 8.280 nan 0.000 0.451 65 K N 3.730 123.777 120.400 -0.588 0.000 2.347 65 K HA 0.303 4.621 4.320 -0.004 0.000 0.262 65 K C -0.082 176.054 176.600 -0.773 0.000 1.052 65 K CA -0.183 55.666 56.287 -0.729 0.000 0.946 65 K CB 0.864 32.730 32.500 -1.056 0.000 1.220 65 K HN 0.707 nan 8.250 nan 0.000 0.450 66 E N 3.449 123.412 120.200 -0.396 0.000 2.158 66 E HA -0.039 4.308 4.350 -0.004 0.000 0.191 66 E C -0.033 176.409 176.600 -0.263 0.000 0.982 66 E CA 0.857 57.124 56.400 -0.222 0.000 0.823 66 E CB -0.054 29.649 29.700 0.005 0.000 0.766 66 E HN 0.639 nan 8.360 nan 0.000 0.468 67 R N -1.810 118.500 120.500 -0.318 0.000 2.752 67 R HA 0.427 4.764 4.340 -0.004 0.000 0.277 67 R C -1.183 174.924 176.300 -0.321 0.000 1.024 67 R CA -0.930 55.002 56.100 -0.280 0.000 0.866 67 R CB 0.650 30.834 30.300 -0.193 0.000 1.278 67 R HN -0.147 nan 8.270 nan 0.000 0.473 68 V N 1.392 121.131 119.914 -0.292 0.000 2.720 68 V HA 0.182 4.300 4.120 -0.004 0.000 0.307 68 V C 1.562 177.536 176.094 -0.200 0.000 1.071 68 V CA 2.175 64.326 62.300 -0.248 0.000 1.199 68 V CB 0.581 32.241 31.823 -0.272 0.000 0.900 68 V HN 1.092 nan 8.190 nan 0.000 0.494 69 G N 3.772 112.470 108.800 -0.169 0.000 2.162 69 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.260 69 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.260 69 G C -0.041 174.772 174.900 -0.145 0.000 0.976 69 G CA 0.335 45.379 45.100 -0.093 0.000 0.655 69 G HN 0.754 nan 8.290 nan 0.000 0.533 70 E N -0.707 119.288 120.200 -0.342 0.000 2.260 70 E HA 0.543 4.891 4.350 -0.004 0.000 0.266 70 E C -1.411 174.863 176.600 -0.544 0.000 0.887 70 E CA -0.722 55.496 56.400 -0.302 0.000 0.777 70 E CB 1.450 31.026 29.700 -0.206 0.000 1.205 70 E HN 0.267 nan 8.360 nan 0.000 0.414 71 Y N 0.677 120.781 120.300 -0.326 0.000 2.364 71 Y HA 0.385 4.931 4.550 -0.005 0.000 0.340 71 Y C 0.166 175.851 175.900 -0.357 0.000 0.975 71 Y CA -0.563 57.250 58.100 -0.478 0.000 1.089 71 Y CB 2.164 40.006 38.460 -1.029 0.000 1.192 71 Y HN 0.309 nan 8.280 nan 0.000 0.454 72 S N 3.379 119.145 115.700 0.110 0.000 2.532 72 S HA 0.642 5.109 4.470 -0.004 0.000 0.301 72 S C -1.606 173.327 174.600 0.555 0.000 1.083 72 S CA -0.650 57.715 58.200 0.276 0.000 1.025 72 S CB 1.604 64.948 63.200 0.241 0.000 1.056 72 S HN 0.494 nan 8.310 nan 0.000 0.494 73 L N 3.151 124.649 121.223 0.459 0.000 2.356 73 L HA 0.624 4.962 4.340 -0.004 0.000 0.277 73 L C -1.970 174.984 176.870 0.139 0.000 0.996 73 L CA -0.392 54.676 54.840 0.380 0.000 0.822 73 L CB 0.719 42.909 42.059 0.218 0.000 1.256 73 L HN 0.590 nan 8.230 nan 0.000 0.413 74 Y N 5.566 125.930 120.300 0.107 0.000 2.342 74 Y HA 0.640 5.188 4.550 -0.004 0.000 0.334 74 Y C -0.122 175.727 175.900 -0.085 0.000 1.067 74 Y CA -0.819 57.289 58.100 0.014 0.000 1.128 74 Y CB 1.546 40.013 38.460 0.012 0.000 1.200 74 Y HN 0.307 nan 8.280 nan 0.000 0.464 75 I N 2.209 122.735 120.570 -0.073 0.000 2.439 75 I HA 0.283 4.450 4.170 -0.004 0.000 0.285 75 I C 0.671 176.594 176.117 -0.325 0.000 1.021 75 I CA -0.884 60.235 61.300 -0.302 0.000 1.091 75 I CB 1.153 38.713 38.000 -0.734 0.000 1.242 75 I HN 0.848 nan 8.210 nan 0.000 0.439 76 G N 6.731 115.399 108.800 -0.220 0.000 2.395 76 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.300 76 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.300 76 G C 1.038 175.844 174.900 -0.157 0.000 0.998 76 G CA 1.005 45.941 45.100 -0.273 0.000 1.046 76 G HN 0.872 nan 8.290 nan 0.000 0.513 77 R N -2.516 118.015 120.500 0.051 0.000 3.746 77 R HA -0.197 4.140 4.340 -0.004 0.000 0.465 77 R C 0.796 177.274 176.300 0.296 0.000 0.725 77 R CA 1.826 58.041 56.100 0.192 0.000 1.545 77 R CB -1.604 28.782 30.300 0.143 0.000 2.197 77 R HN 0.784 nan 8.270 nan 0.000 0.438 78 H N 1.681 120.724 119.070 -0.046 0.000 2.551 78 H HA 0.318 4.871 4.556 -0.005 0.000 0.358 78 H C 0.388 175.596 175.328 -0.199 0.000 1.151 78 H CA -0.059 55.925 56.048 -0.106 0.000 1.374 78 H CB 1.024 30.701 29.762 -0.143 0.000 1.473 78 H HN 0.164 nan 8.280 nan 0.000 0.574 79 K N 0.464 120.746 120.400 -0.197 0.000 2.435 79 K HA 0.587 4.904 4.320 -0.004 0.000 0.251 79 K C -1.234 175.234 176.600 -0.220 0.000 0.954 79 K CA -0.922 55.093 56.287 -0.453 0.000 0.820 79 K CB 2.305 34.185 32.500 -1.033 0.000 1.292 79 K HN 0.373 nan 8.250 nan 0.000 0.436 80 V N -1.927 117.898 119.914 -0.147 0.000 3.001 80 V HA 0.743 4.861 4.120 -0.004 0.000 0.314 80 V C -1.036 175.074 176.094 0.028 0.000 1.099 80 V CA -0.507 61.777 62.300 -0.026 0.000 0.989 80 V CB 1.875 33.732 31.823 0.056 0.000 1.040 80 V HN 0.920 nan 8.190 nan 0.000 0.434 81 T N 1.938 116.514 114.554 0.037 0.000 2.971 81 T HA 0.698 5.045 4.350 -0.004 0.000 0.304 81 T C -0.556 174.162 174.700 0.029 0.000 1.038 81 T CA -0.391 61.729 62.100 0.033 0.000 1.007 81 T CB 1.724 70.583 68.868 -0.016 0.000 1.055 81 T HN 0.928 nan 8.240 nan 0.000 0.451 82 S N 1.786 117.487 115.700 0.002 0.000 2.570 82 S HA 0.603 5.070 4.470 -0.004 0.000 0.286 82 S C -0.763 173.809 174.600 -0.046 0.000 1.099 82 S CA -1.013 57.182 58.200 -0.010 0.000 0.913 82 S CB 1.729 64.954 63.200 0.042 0.000 1.085 82 S HN 0.520 nan 8.310 nan 0.000 0.480 83 K N 0.888 121.269 120.400 -0.033 0.000 2.156 83 K HA 0.823 5.140 4.320 -0.004 0.000 0.250 83 K C -1.249 175.344 176.600 -0.012 0.000 0.955 83 K CA -0.772 55.499 56.287 -0.026 0.000 0.855 83 K CB 2.009 34.489 32.500 -0.034 0.000 1.101 83 K HN 0.302 nan 8.250 nan 0.000 0.434 84 V N 2.666 122.589 119.914 0.014 0.000 3.120 84 V HA 0.383 4.501 4.120 -0.004 0.000 0.303 84 V C -1.423 174.686 176.094 0.026 0.000 1.238 84 V CA -0.910 61.400 62.300 0.016 0.000 1.008 84 V CB 2.001 33.843 31.823 0.032 0.000 1.064 84 V HN 0.639 nan 8.190 nan 0.000 0.434 85 I N 5.539 126.118 120.570 0.015 0.000 2.452 85 I HA 0.397 4.564 4.170 -0.004 0.000 0.287 85 I C 0.232 176.378 176.117 0.049 0.000 1.079 85 I CA 0.408 61.723 61.300 0.025 0.000 1.387 85 I CB 0.465 38.473 38.000 0.014 0.000 1.404 85 I HN 0.776 nan 8.210 nan 0.000 0.522 86 E N 6.091 126.333 120.200 0.070 0.000 2.383 86 E HA 0.507 4.854 4.350 -0.004 0.000 0.275 86 E C -1.473 175.197 176.600 0.116 0.000 0.918 86 E CA -1.221 55.239 56.400 0.101 0.000 0.764 86 E CB 1.796 31.584 29.700 0.148 0.000 1.252 86 E HN 0.318 nan 8.360 nan 0.000 0.449 87 K N 0.833 121.307 120.400 0.123 0.000 2.126 87 K HA 0.422 4.739 4.320 -0.004 0.000 0.257 87 K C -1.096 175.634 176.600 0.217 0.000 1.007 87 K CA -0.432 55.936 56.287 0.135 0.000 0.928 87 K CB 0.655 33.210 32.500 0.091 0.000 1.013 87 K HN 0.446 nan 8.250 nan 0.000 0.473 88 F N 2.262 122.242 119.950 0.050 0.000 2.574 88 F HA 0.388 4.912 4.527 -0.005 0.000 0.313 88 F C -2.417 173.411 175.800 0.047 0.000 1.130 88 F CA -2.052 55.980 58.000 0.054 0.000 0.936 88 F CB 1.048 40.069 39.000 0.036 0.000 1.219 88 F HN 0.377 nan 8.300 nan 0.000 0.445 89 P HA 0.776 nan 4.420 nan 0.000 0.276 89 P C -1.693 175.547 177.300 -0.100 0.000 1.244 89 P CA -0.593 62.080 63.100 -0.712 0.000 0.801 89 P CB 1.500 32.780 31.700 -0.700 0.000 1.006 90 A N 1.463 124.336 122.820 0.090 0.000 2.577 90 A HA 0.602 4.919 4.320 -0.004 0.000 0.297 90 A C -3.033 174.576 177.584 0.042 0.000 1.060 90 A CA -1.269 50.811 52.037 0.072 0.000 0.697 90 A CB 0.577 19.617 19.000 0.068 0.000 1.281 90 A HN 0.348 nan 8.150 nan 0.000 0.402 91 P HA 0.343 nan 4.420 nan 0.000 0.267 91 P C -0.622 176.717 177.300 0.065 0.000 1.200 91 P CA 0.010 62.924 63.100 -0.309 0.000 0.772 91 P CB 0.886 32.393 31.700 -0.321 0.000 0.855 92 V N 2.617 122.640 119.914 0.182 0.000 2.925 92 V HA 0.371 4.488 4.120 -0.004 0.000 0.311 92 V C -1.247 175.018 176.094 0.284 0.000 1.104 92 V CA -0.679 61.758 62.300 0.229 0.000 0.954 92 V CB 2.011 33.968 31.823 0.224 0.000 1.022 92 V HN 0.602 nan 8.190 nan 0.000 0.427 93 H N 6.081 125.245 119.070 0.157 0.000 2.481 93 H HA 0.586 5.139 4.556 -0.005 0.000 0.333 93 H C -1.353 173.930 175.328 -0.074 0.000 1.066 93 H CA -0.439 55.675 56.048 0.111 0.000 1.209 93 H CB 1.556 31.501 29.762 0.304 0.000 1.445 93 H HN 0.589 nan 8.280 nan 0.000 0.488 94 I N 4.993 125.119 120.570 -0.739 0.000 2.465 94 I HA 0.216 4.383 4.170 -0.004 0.000 0.291 94 I C -0.487 175.226 176.117 -0.674 0.000 1.014 94 I CA -0.551 60.364 61.300 -0.642 0.000 1.093 94 I CB 1.688 39.236 38.000 -0.753 0.000 1.267 94 I HN 0.465 nan 8.210 nan 0.000 0.431 95 c N 5.374 123.834 118.600 -0.233 0.000 2.507 95 c HA 0.757 5.324 4.570 -0.004 0.000 0.319 95 c C -0.316 173.784 174.090 0.016 0.000 1.208 95 c CA -0.685 55.592 56.329 -0.086 0.000 1.619 95 c CB 1.876 44.378 42.510 -0.013 0.000 2.230 95 c HN 0.571 nan 8.230 nan 0.000 0.492 96 V N 3.999 123.889 119.914 -0.040 0.000 2.686 96 V HA 0.844 4.961 4.120 -0.004 0.000 0.306 96 V C -0.330 175.679 176.094 -0.142 0.000 1.065 96 V CA 0.096 62.256 62.300 -0.233 0.000 0.894 96 V CB 2.271 33.740 31.823 -0.589 0.000 1.004 96 V HN 1.092 nan 8.190 nan 0.000 0.424 97 S N 5.227 120.795 115.700 -0.219 0.000 2.600 97 S HA 0.874 5.341 4.470 -0.004 0.000 0.300 97 S C -1.323 173.039 174.600 -0.397 0.000 1.087 97 S CA -0.697 57.294 58.200 -0.347 0.000 0.965 97 S CB 2.034 65.113 63.200 -0.202 0.000 1.089 97 S HN 1.259 nan 8.310 nan 0.000 0.496 98 W N 1.002 121.777 121.300 -0.874 0.000 3.256 98 W HA 0.601 5.258 4.660 -0.005 0.000 0.324 98 W C -1.751 174.541 176.519 -0.378 0.000 1.196 98 W CA -0.415 56.588 57.345 -0.570 0.000 1.206 98 W CB 1.414 30.551 29.460 -0.539 0.000 1.385 98 W HN 0.929 nan 8.180 nan 0.000 0.522 99 E N 3.735 123.264 120.200 -1.118 0.000 2.255 99 E HA 0.234 4.582 4.350 -0.004 0.000 0.256 99 E C 0.210 176.002 176.600 -1.347 0.000 0.887 99 E CA -0.085 55.759 56.400 -0.927 0.000 0.782 99 E CB 2.222 31.622 29.700 -0.501 0.000 1.214 99 E HN 0.430 nan 8.360 nan 0.000 0.417 100 S N 2.802 117.699 115.700 -1.338 0.000 2.374 100 S HA -0.208 4.260 4.470 -0.004 0.000 0.227 100 S C 1.806 176.098 174.600 -0.513 0.000 1.037 100 S CA 2.391 59.989 58.200 -1.004 0.000 1.024 100 S CB -0.191 62.666 63.200 -0.571 0.000 0.861 100 S HN 0.651 nan 8.310 nan 0.000 0.456 101 S N 0.826 116.293 115.700 -0.387 0.000 2.399 101 S HA -0.080 4.387 4.470 -0.004 0.000 0.231 101 S C 1.933 176.417 174.600 -0.193 0.000 1.022 101 S CA 1.507 59.569 58.200 -0.230 0.000 0.983 101 S CB -0.645 62.458 63.200 -0.162 0.000 0.803 101 S HN 0.755 nan 8.310 nan 0.000 0.480 102 S N -0.491 115.063 115.700 -0.243 0.000 2.506 102 S HA 0.524 4.991 4.470 -0.004 0.000 0.219 102 S C 1.675 176.184 174.600 -0.151 0.000 1.031 102 S CA 0.494 58.592 58.200 -0.170 0.000 0.911 102 S CB -0.212 62.892 63.200 -0.160 0.000 0.812 102 S HN 1.435 nan 8.310 nan 0.000 0.497 103 G N 1.565 110.212 108.800 -0.254 0.000 2.184 103 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.264 103 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.264 103 G C 0.021 174.900 174.900 -0.036 0.000 0.975 103 G CA 0.227 45.279 45.100 -0.079 0.000 0.642 103 G HN 0.500 nan 8.290 nan 0.000 0.536 104 I N 1.589 122.048 120.570 -0.184 0.000 2.471 104 I HA 0.513 4.680 4.170 -0.004 0.000 0.286 104 I C 0.901 176.998 176.117 -0.032 0.000 1.079 104 I CA -0.098 61.156 61.300 -0.076 0.000 1.398 104 I CB 0.785 38.724 38.000 -0.101 0.000 1.403 104 I HN 0.385 nan 8.210 nan 0.000 0.530 105 A N 7.193 130.064 122.820 0.085 0.000 2.288 105 A HA 0.585 4.903 4.320 -0.004 0.000 0.320 105 A C -0.157 177.412 177.584 -0.025 0.000 1.217 105 A CA -0.617 51.457 52.037 0.062 0.000 0.840 105 A CB 0.682 19.746 19.000 0.107 0.000 1.179 105 A HN 0.737 nan 8.150 nan 0.000 0.504 106 E N 1.811 121.963 120.200 -0.080 0.000 2.155 106 E HA 0.407 4.755 4.350 -0.004 0.000 0.264 106 E C -1.635 174.927 176.600 -0.062 0.000 0.886 106 E CA -0.182 56.197 56.400 -0.035 0.000 0.752 106 E CB 1.556 31.324 29.700 0.114 0.000 1.133 106 E HN 0.565 nan 8.360 nan 0.000 0.414 107 F N 1.803 121.721 119.950 -0.053 0.000 2.394 107 F HA 0.371 4.895 4.527 -0.005 0.000 0.340 107 F C -0.391 175.290 175.800 -0.197 0.000 1.105 107 F CA -0.241 57.727 58.000 -0.054 0.000 1.124 107 F CB 0.803 39.742 39.000 -0.101 0.000 1.145 107 F HN 0.387 nan 8.300 nan 0.000 0.505 108 W N 5.374 126.696 121.300 0.036 0.000 2.683 108 W HA 0.590 5.249 4.660 -0.003 0.000 0.329 108 W C -1.315 175.123 176.519 -0.135 0.000 1.037 108 W CA -0.588 56.721 57.345 -0.059 0.000 1.232 108 W CB 1.241 30.657 29.460 -0.073 0.000 1.390 108 W HN 0.012 nan 8.180 nan 0.000 0.465 109 I N 4.860 125.420 120.570 -0.018 0.000 2.382 109 I HA 0.158 4.325 4.170 -0.004 0.000 0.286 109 I C 0.060 176.102 176.117 -0.126 0.000 1.002 109 I CA -1.119 60.102 61.300 -0.132 0.000 1.135 109 I CB 1.174 39.042 38.000 -0.221 0.000 1.288 109 I HN 0.560 nan 8.210 nan 0.000 0.448 110 N N 5.154 123.756 118.700 -0.163 0.000 2.727 110 N HA -0.214 4.523 4.740 -0.004 0.000 0.249 110 N C 1.139 176.097 175.510 -0.919 0.000 1.048 110 N CA 1.254 54.008 53.050 -0.495 0.000 0.714 110 N CB -1.033 37.370 38.487 -0.140 0.000 0.959 110 N HN 1.132 nan 8.380 nan 0.000 0.544 111 G N -1.911 106.491 108.800 -0.663 0.000 2.184 111 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.264 111 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.264 111 G C 0.178 175.150 174.900 0.120 0.000 0.975 111 G CA 1.060 45.969 45.100 -0.318 0.000 0.642 111 G HN 1.200 nan 8.290 nan 0.000 0.536 112 T N -0.364 114.210 114.554 0.034 0.000 2.794 112 T HA 0.695 5.042 4.350 -0.004 0.000 0.280 112 T C -2.559 172.002 174.700 -0.232 0.000 0.987 112 T CA -1.866 60.217 62.100 -0.028 0.000 0.993 112 T CB 3.227 72.049 68.868 -0.077 0.000 0.939 112 T HN 0.128 nan 8.240 nan 0.000 0.449 113 P HA 0.301 nan 4.420 nan 0.000 0.281 113 P C -0.116 176.857 177.300 -0.544 0.000 1.252 113 P CA -0.574 61.846 63.100 -1.134 0.000 0.778 113 P CB 0.883 31.702 31.700 -1.469 0.000 0.895 114 L N 2.507 123.479 121.223 -0.417 0.000 2.479 114 L HA 0.316 4.653 4.340 -0.004 0.000 0.249 114 L C 0.738 177.495 176.870 -0.189 0.000 1.178 114 L CA -1.340 53.373 54.840 -0.210 0.000 0.811 114 L CB 0.266 42.270 42.059 -0.091 0.000 1.187 114 L HN 0.109 nan 8.230 nan 0.000 0.480 115 V N 1.096 120.946 119.914 -0.106 0.000 2.599 115 V HA -0.024 4.093 4.120 -0.004 0.000 0.300 115 V C 0.551 176.618 176.094 -0.045 0.000 1.034 115 V CA -0.153 62.100 62.300 -0.079 0.000 1.115 115 V CB 0.136 31.930 31.823 -0.048 0.000 0.934 115 V HN 0.595 nan 8.190 nan 0.000 0.485 116 K N 4.559 124.925 120.400 -0.056 0.000 2.382 116 K HA 0.263 4.580 4.320 -0.004 0.000 0.275 116 K C -0.096 176.509 176.600 0.008 0.000 1.009 116 K CA -0.154 56.118 56.287 -0.024 0.000 0.970 116 K CB 0.436 32.913 32.500 -0.039 0.000 0.934 116 K HN 0.513 nan 8.250 nan 0.000 0.479 117 K N 0.460 120.884 120.400 0.040 0.000 2.378 117 K HA 0.564 4.881 4.320 -0.004 0.000 0.244 117 K C -0.334 176.305 176.600 0.065 0.000 1.039 117 K CA -0.975 55.342 56.287 0.049 0.000 0.863 117 K CB 2.154 34.696 32.500 0.070 0.000 1.326 117 K HN 0.775 nan 8.250 nan 0.000 0.460 118 G N 0.863 109.705 108.800 0.069 0.000 2.662 118 G HA2 0.717 4.674 3.960 -0.004 0.000 0.302 118 G HA3 0.717 4.674 3.960 -0.004 0.000 0.302 118 G C -1.151 173.823 174.900 0.124 0.000 1.389 118 G CA -0.701 44.456 45.100 0.096 0.000 0.998 118 G HN 0.509 nan 8.290 nan 0.000 0.502 119 L N -1.003 120.348 121.223 0.213 0.000 2.582 119 L HA 0.745 5.082 4.340 -0.004 0.000 0.257 119 L C 0.318 177.376 176.870 0.314 0.000 0.974 119 L CA -1.386 53.578 54.840 0.207 0.000 0.851 119 L CB 1.899 44.035 42.059 0.130 0.000 1.424 119 L HN 0.627 nan 8.230 nan 0.000 0.412 120 R N 0.398 121.013 120.500 0.191 0.000 3.516 120 R HA -0.199 4.139 4.340 -0.004 0.000 0.271 120 R C 0.004 176.505 176.300 0.335 0.000 1.098 120 R CA 1.117 57.303 56.100 0.143 0.000 0.732 120 R CB -1.368 28.868 30.300 -0.105 0.000 1.152 120 R HN 0.932 nan 8.270 nan 0.000 0.455 121 Q N 0.379 120.301 119.800 0.202 0.000 2.286 121 Q HA 0.141 4.478 4.340 -0.004 0.000 0.290 121 Q C 1.325 177.361 176.000 0.060 0.000 1.049 121 Q CA 1.550 57.406 55.803 0.088 0.000 0.923 121 Q CB 0.344 29.100 28.738 0.029 0.000 1.183 121 Q HN 0.467 nan 8.270 nan 0.000 0.383 122 G N 2.845 111.620 108.800 -0.042 0.000 2.199 122 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.254 122 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.254 122 G C -0.369 174.401 174.900 -0.216 0.000 0.982 122 G CA 0.239 45.261 45.100 -0.130 0.000 0.632 122 G HN 0.724 nan 8.290 nan 0.000 0.529 123 Y N 0.618 120.840 120.300 -0.130 0.000 2.326 123 Y HA 0.584 5.131 4.550 -0.005 0.000 0.333 123 Y C -0.089 175.713 175.900 -0.164 0.000 1.240 123 Y CA -0.712 57.350 58.100 -0.062 0.000 1.365 123 Y CB 0.363 38.875 38.460 0.087 0.000 1.289 123 Y HN 0.043 nan 8.280 nan 0.000 0.548 124 F N 3.800 123.476 119.950 -0.457 0.000 2.467 124 F HA 0.412 4.937 4.527 -0.004 0.000 0.336 124 F C -0.443 175.058 175.800 -0.498 0.000 1.123 124 F CA -1.147 56.706 58.000 -0.244 0.000 0.964 124 F CB 1.104 40.011 39.000 -0.156 0.000 1.136 124 F HN 0.083 nan 8.300 nan 0.000 0.447 125 V N 3.997 123.995 119.914 0.141 0.000 2.529 125 V HA 0.002 4.119 4.120 -0.004 0.000 0.292 125 V C 0.419 176.606 176.094 0.156 0.000 1.028 125 V CA -0.441 61.947 62.300 0.147 0.000 1.074 125 V CB 0.035 31.931 31.823 0.123 0.000 0.958 125 V HN 0.674 nan 8.190 nan 0.000 0.481 126 E N 3.499 123.800 120.200 0.169 0.000 2.390 126 E HA 0.474 4.821 4.350 -0.004 0.000 0.261 126 E C 0.265 177.006 176.600 0.234 0.000 1.076 126 E CA -0.211 56.282 56.400 0.155 0.000 0.905 126 E CB 1.043 30.816 29.700 0.121 0.000 0.984 126 E HN 0.753 nan 8.360 nan 0.000 0.427 127 A N 1.923 124.832 122.820 0.150 0.000 2.301 127 A HA 0.143 4.460 4.320 -0.004 0.000 0.287 127 A C 0.020 177.654 177.584 0.083 0.000 1.274 127 A CA -0.352 51.770 52.037 0.142 0.000 0.865 127 A CB 0.202 19.259 19.000 0.096 0.000 1.324 127 A HN 0.786 nan 8.150 nan 0.000 0.508 128 Q N -1.326 118.510 119.800 0.060 0.000 2.453 128 Q HA -0.125 4.212 4.340 -0.004 0.000 0.330 128 Q C -2.258 173.782 176.000 0.066 0.000 1.417 128 Q CA 0.467 56.303 55.803 0.055 0.000 0.902 128 Q CB -1.743 27.030 28.738 0.057 0.000 1.154 128 Q HN 0.648 nan 8.270 nan 0.000 0.395 129 P HA 0.182 nan 4.420 nan 0.000 0.276 129 P C -0.422 176.735 177.300 -0.240 0.000 1.252 129 P CA -0.220 62.681 63.100 -0.332 0.000 0.802 129 P CB 0.945 31.896 31.700 -1.248 0.000 1.035 130 K N 1.867 122.084 120.400 -0.305 0.000 2.235 130 K HA 0.523 4.840 4.320 -0.004 0.000 0.266 130 K C -0.102 176.302 176.600 -0.326 0.000 0.980 130 K CA -0.577 55.486 56.287 -0.374 0.000 0.849 130 K CB 1.100 33.276 32.500 -0.539 0.000 1.098 130 K HN 0.491 nan 8.250 nan 0.000 0.445 131 I N 2.870 123.271 120.570 -0.281 0.000 2.389 131 I HA 0.312 4.479 4.170 -0.004 0.000 0.288 131 I C -0.480 175.481 176.117 -0.259 0.000 0.999 131 I CA -1.141 59.964 61.300 -0.325 0.000 1.129 131 I CB 1.870 39.699 38.000 -0.284 0.000 1.288 131 I HN 0.029 nan 8.210 nan 0.000 0.444 132 V N 7.132 126.863 119.914 -0.305 0.000 2.588 132 V HA 0.483 4.600 4.120 -0.004 0.000 0.304 132 V C -0.149 175.781 176.094 -0.274 0.000 1.042 132 V CA -0.578 61.604 62.300 -0.196 0.000 0.877 132 V CB 2.340 34.091 31.823 -0.120 0.000 0.996 132 V HN 0.486 nan 8.190 nan 0.000 0.425 133 L N 3.544 124.654 121.223 -0.190 0.000 2.325 133 L HA 0.785 5.123 4.340 -0.004 0.000 0.278 133 L C 1.260 177.923 176.870 -0.345 0.000 1.023 133 L CA 0.246 54.942 54.840 -0.240 0.000 0.811 133 L CB 1.510 43.536 42.059 -0.056 0.000 1.249 133 L HN 0.917 nan 8.230 nan 0.000 0.431 134 G N 1.186 109.596 108.800 -0.649 0.000 2.258 134 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.233 134 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.233 134 G C 0.104 174.762 174.900 -0.403 0.000 1.006 134 G CA -0.399 44.220 45.100 -0.802 0.000 0.620 134 G HN 0.489 nan 8.290 nan 0.000 0.511 135 Q N -0.218 119.323 119.800 -0.431 0.000 2.456 135 Q HA 0.554 4.891 4.340 -0.004 0.000 0.284 135 Q C -1.343 174.481 176.000 -0.293 0.000 1.061 135 Q CA -0.777 54.729 55.803 -0.495 0.000 0.799 135 Q CB 1.915 29.866 28.738 -1.311 0.000 1.445 135 Q HN 0.279 nan 8.270 nan 0.000 0.411 136 E N 1.784 121.929 120.200 -0.092 0.000 2.134 136 E HA 0.205 4.552 4.350 -0.004 0.000 0.278 136 E C -0.974 175.714 176.600 0.147 0.000 0.959 136 E CA -0.294 56.127 56.400 0.035 0.000 0.783 136 E CB 1.012 30.774 29.700 0.104 0.000 1.095 136 E HN 0.422 nan 8.360 nan 0.000 0.399 137 Q N 2.632 122.510 119.800 0.130 0.000 2.293 137 Q HA 0.144 4.482 4.340 -0.004 0.000 0.251 137 Q C -0.230 175.800 176.000 0.051 0.000 0.930 137 Q CA -0.168 55.733 55.803 0.163 0.000 0.893 137 Q CB 1.020 29.814 28.738 0.093 0.000 1.215 137 Q HN 0.375 nan 8.270 nan 0.000 0.425 138 D N -0.124 120.285 120.400 0.014 0.000 2.474 138 D HA 0.048 4.686 4.640 -0.004 0.000 0.213 138 D C 0.218 176.506 176.300 -0.020 0.000 1.120 138 D CA 0.403 54.394 54.000 -0.015 0.000 0.836 138 D CB 0.707 41.494 40.800 -0.022 0.000 1.019 138 D HN 0.479 nan 8.370 nan 0.000 0.507 139 S N -0.949 114.729 115.700 -0.038 0.000 2.823 139 S HA 0.331 4.798 4.470 -0.004 0.000 0.316 139 S C -0.532 174.095 174.600 0.044 0.000 1.116 139 S CA -0.759 57.434 58.200 -0.012 0.000 0.911 139 S CB 1.153 64.317 63.200 -0.060 0.000 1.276 139 S HN -0.010 nan 8.310 nan 0.000 0.565 140 Y N 1.382 121.639 120.300 -0.071 0.000 2.594 140 Y HA 0.467 5.014 4.550 -0.005 0.000 0.344 140 Y C 1.275 177.128 175.900 -0.078 0.000 1.185 140 Y CA 0.265 58.327 58.100 -0.064 0.000 1.565 140 Y CB -0.619 37.810 38.460 -0.051 0.000 1.415 140 Y HN 1.216 nan 8.280 nan 0.000 0.488 141 G N 2.345 111.001 108.800 -0.241 0.000 2.179 141 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.220 141 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.220 141 G C 0.325 175.070 174.900 -0.258 0.000 0.990 141 G CA -0.116 44.831 45.100 -0.256 0.000 0.646 141 G HN 1.271 nan 8.290 nan 0.000 0.517 142 G N -1.446 107.141 108.800 -0.355 0.000 2.793 142 G HA2 0.604 4.562 3.960 -0.004 0.000 0.248 142 G HA3 0.604 4.562 3.960 -0.004 0.000 0.248 142 G C 0.008 174.502 174.900 -0.675 0.000 1.198 142 G CA 0.416 45.018 45.100 -0.830 0.000 0.865 142 G HN 0.893 nan 8.290 nan 0.000 0.534 143 K N 0.155 120.193 120.400 -0.604 0.000 3.419 143 K HA -0.145 4.172 4.320 -0.004 0.000 0.272 143 K C -0.564 175.941 176.600 -0.159 0.000 0.973 143 K CA 0.206 56.312 56.287 -0.302 0.000 0.749 143 K CB -1.157 31.252 32.500 -0.151 0.000 1.403 143 K HN 0.212 nan 8.250 nan 0.000 0.456 144 F N 0.521 120.423 119.950 -0.081 0.000 2.399 144 F HA 0.260 4.785 4.527 -0.005 0.000 0.313 144 F C 1.140 176.918 175.800 -0.036 0.000 1.202 144 F CA -0.824 57.132 58.000 -0.073 0.000 1.192 144 F CB 0.379 39.318 39.000 -0.103 0.000 1.256 144 F HN 0.111 nan 8.300 nan 0.000 0.558 145 D N 0.176 120.697 120.400 0.201 0.000 2.575 145 D HA 0.181 4.819 4.640 -0.004 0.000 0.250 145 D C 0.848 177.202 176.300 0.090 0.000 1.279 145 D CA -0.516 53.552 54.000 0.113 0.000 0.925 145 D CB 1.047 41.901 40.800 0.089 0.000 1.261 145 D HN 0.532 nan 8.370 nan 0.000 0.567 146 R N 1.980 122.525 120.500 0.075 0.000 2.133 146 R HA -0.175 4.162 4.340 -0.004 0.000 0.247 146 R C 1.417 177.744 176.300 0.045 0.000 1.151 146 R CA 2.138 58.270 56.100 0.053 0.000 0.971 146 R CB 0.017 30.345 30.300 0.047 0.000 0.866 146 R HN 0.417 nan 8.270 nan 0.000 0.447 147 S N -0.948 114.785 115.700 0.055 0.000 2.607 147 S HA -0.019 4.448 4.470 -0.004 0.000 0.224 147 S C 1.155 175.807 174.600 0.086 0.000 0.969 147 S CA 0.303 58.538 58.200 0.058 0.000 0.927 147 S CB 0.375 63.608 63.200 0.055 0.000 0.772 147 S HN 0.471 nan 8.310 nan 0.000 0.533 148 Q N 1.495 121.356 119.800 0.101 0.000 2.189 148 Q HA 0.224 4.561 4.340 -0.004 0.000 0.223 148 Q C 0.043 176.110 176.000 0.113 0.000 0.828 148 Q CA -0.127 55.766 55.803 0.149 0.000 0.967 148 Q CB 0.999 29.867 28.738 0.217 0.000 1.139 148 Q HN 0.690 nan 8.270 nan 0.000 0.497 149 S N 0.195 115.923 115.700 0.046 0.000 2.572 149 S HA 0.182 4.649 4.470 -0.004 0.000 0.279 149 S C -0.362 174.221 174.600 -0.028 0.000 1.341 149 S CA -0.607 57.581 58.200 -0.019 0.000 1.043 149 S CB 0.536 63.710 63.200 -0.043 0.000 0.887 149 S HN 0.236 nan 8.310 nan 0.000 0.516 150 F N 2.838 122.630 119.950 -0.263 0.000 2.405 150 F HA 0.585 5.109 4.527 -0.005 0.000 0.355 150 F C -0.761 174.833 175.800 -0.345 0.000 1.121 150 F CA -0.889 56.879 58.000 -0.387 0.000 1.112 150 F CB 0.793 39.519 39.000 -0.458 0.000 1.126 150 F HN 0.446 nan 8.300 nan 0.000 0.481 151 V N 6.684 125.962 119.914 -1.060 0.000 2.417 151 V HA 0.909 5.026 4.120 -0.004 0.000 0.291 151 V C 0.250 175.692 176.094 -1.087 0.000 1.024 151 V CA 0.180 62.039 62.300 -0.736 0.000 0.861 151 V CB 0.533 32.105 31.823 -0.419 0.000 0.985 151 V HN 1.216 nan 8.190 nan 0.000 0.436 152 G N 4.876 113.306 108.800 -0.617 0.000 2.260 152 G HA2 0.098 4.055 3.960 -0.004 0.000 0.250 152 G HA3 0.098 4.055 3.960 -0.004 0.000 0.250 152 G C -1.297 173.727 174.900 0.205 0.000 1.340 152 G CA -0.726 44.130 45.100 -0.406 0.000 1.056 152 G HN 0.589 nan 8.290 nan 0.000 0.471 153 E N -0.561 119.884 120.200 0.409 0.000 2.238 153 E HA 0.700 5.048 4.350 -0.004 0.000 0.267 153 E C -0.930 176.116 176.600 0.744 0.000 0.887 153 E CA -0.684 56.087 56.400 0.619 0.000 0.769 153 E CB 2.717 32.782 29.700 0.609 0.000 1.187 153 E HN 0.465 nan 8.360 nan 0.000 0.416 154 I N 1.381 122.350 120.570 0.664 0.000 2.582 154 I HA 0.597 4.764 4.170 -0.004 0.000 0.292 154 I C 0.037 176.305 176.117 0.252 0.000 1.066 154 I CA -0.580 60.986 61.300 0.443 0.000 1.053 154 I CB 2.234 40.389 38.000 0.258 0.000 1.241 154 I HN 0.642 nan 8.210 nan 0.000 0.421 155 G N 2.016 110.807 108.800 -0.015 0.000 2.727 155 G HA2 0.449 4.406 3.960 -0.004 0.000 0.289 155 G HA3 0.449 4.406 3.960 -0.004 0.000 0.289 155 G C -1.153 173.123 174.900 -1.040 0.000 1.418 155 G CA -0.459 44.244 45.100 -0.661 0.000 0.818 155 G HN 0.537 nan 8.290 nan 0.000 0.486 156 D N -1.123 118.192 120.400 -1.808 0.000 2.689 156 D HA -0.160 4.477 4.640 -0.004 0.000 0.237 156 D C 0.021 175.974 176.300 -0.578 0.000 1.148 156 D CA 0.876 54.306 54.000 -0.950 0.000 0.656 156 D CB -0.763 39.947 40.800 -0.149 0.000 1.050 156 D HN 0.403 nan 8.370 nan 0.000 0.426 157 L N 0.563 121.217 121.223 -0.949 0.000 2.276 157 L HA 0.420 4.757 4.340 -0.004 0.000 0.286 157 L C -0.708 175.943 176.870 -0.365 0.000 1.061 157 L CA -0.482 54.202 54.840 -0.259 0.000 0.807 157 L CB 0.498 42.526 42.059 -0.051 0.000 1.177 157 L HN -0.037 nan 8.230 nan 0.000 0.429 158 Y N 4.964 125.287 120.300 0.038 0.000 2.492 158 Y HA 0.550 5.098 4.550 -0.005 0.000 0.346 158 Y C -0.299 175.415 175.900 -0.310 0.000 0.997 158 Y CA -0.680 57.271 58.100 -0.247 0.000 1.025 158 Y CB 2.167 40.312 38.460 -0.525 0.000 1.263 158 Y HN 0.474 nan 8.280 nan 0.000 0.454 159 M N 3.673 123.119 119.600 -0.257 0.000 2.267 159 M HA 0.438 4.915 4.480 -0.004 0.000 0.289 159 M C -2.117 174.129 176.300 -0.091 0.000 1.043 159 M CA -0.332 54.949 55.300 -0.032 0.000 0.928 159 M CB 1.881 34.527 32.600 0.076 0.000 1.613 159 M HN 0.707 nan 8.290 nan 0.000 0.450 160 W N 2.802 124.229 121.300 0.211 0.000 2.627 160 W HA 0.275 4.932 4.660 -0.004 0.000 0.339 160 W C 0.166 176.811 176.519 0.209 0.000 1.058 160 W CA -0.456 56.996 57.345 0.180 0.000 1.223 160 W CB 1.453 30.988 29.460 0.125 0.000 1.389 160 W HN 0.663 nan 8.180 nan 0.000 0.541 161 D N 0.069 120.707 120.400 0.396 0.000 2.413 161 D HA 0.017 4.654 4.640 -0.004 0.000 0.237 161 D C 0.169 176.624 176.300 0.259 0.000 1.171 161 D CA 0.084 54.276 54.000 0.320 0.000 0.839 161 D CB -0.132 40.814 40.800 0.244 0.000 0.950 161 D HN 0.151 nan 8.370 nan 0.000 0.499 162 S N -1.837 114.015 115.700 0.253 0.000 2.651 162 S HA 0.564 5.031 4.470 -0.004 0.000 0.279 162 S C -0.687 173.934 174.600 0.034 0.000 1.148 162 S CA -0.956 57.312 58.200 0.113 0.000 0.837 162 S CB 1.669 64.912 63.200 0.072 0.000 1.138 162 S HN -0.087 nan 8.310 nan 0.000 0.478 163 V N 2.421 122.300 119.914 -0.059 0.000 2.408 163 V HA 0.296 4.413 4.120 -0.004 0.000 0.267 163 V C -0.014 175.973 176.094 -0.178 0.000 1.047 163 V CA -0.553 61.671 62.300 -0.128 0.000 0.937 163 V CB 0.299 32.037 31.823 -0.142 0.000 0.999 163 V HN 0.713 nan 8.190 nan 0.000 0.472 164 L N 8.645 129.706 121.223 -0.269 0.000 2.416 164 L HA 0.297 4.635 4.340 -0.004 0.000 0.272 164 L C -1.604 175.084 176.870 -0.303 0.000 1.161 164 L CA -1.293 53.321 54.840 -0.378 0.000 0.845 164 L CB 0.770 42.471 42.059 -0.597 0.000 1.119 164 L HN 0.443 nan 8.230 nan 0.000 0.464 165 P HA 0.193 nan 4.420 nan 0.000 0.274 165 P C -2.359 174.749 177.300 -0.321 0.000 1.246 165 P CA -1.618 61.354 63.100 -0.214 0.000 0.795 165 P CB 0.396 32.001 31.700 -0.159 0.000 1.006 166 P HA -0.203 nan 4.420 nan 0.000 0.216 166 P C 1.188 178.254 177.300 -0.391 0.000 1.150 166 P CA 1.756 64.581 63.100 -0.459 0.000 0.843 166 P CB -0.101 31.530 31.700 -0.116 0.000 0.787 167 E N -0.622 119.435 120.200 -0.238 0.000 2.110 167 E HA -0.174 4.173 4.350 -0.004 0.000 0.193 167 E C 1.595 178.056 176.600 -0.231 0.000 0.988 167 E CA 1.370 57.656 56.400 -0.189 0.000 0.804 167 E CB -1.166 28.456 29.700 -0.130 0.000 0.745 167 E HN 0.469 nan 8.360 nan 0.000 0.458 168 N N 0.115 118.639 118.700 -0.294 0.000 2.300 168 N HA -0.030 4.707 4.740 -0.004 0.000 0.179 168 N C 1.383 176.656 175.510 -0.394 0.000 1.016 168 N CA 0.358 53.209 53.050 -0.332 0.000 0.876 168 N CB 0.105 38.350 38.487 -0.403 0.000 0.979 168 N HN 0.045 nan 8.380 nan 0.000 0.432 169 I N 1.475 121.747 120.570 -0.498 0.000 2.179 169 I HA -0.208 3.959 4.170 -0.004 0.000 0.242 169 I C 2.123 178.056 176.117 -0.307 0.000 1.088 169 I CA 1.235 62.221 61.300 -0.523 0.000 1.357 169 I CB -0.981 36.401 38.000 -1.029 0.000 1.051 169 I HN 0.226 nan 8.210 nan 0.000 0.409 170 L N 0.079 121.130 121.223 -0.286 0.000 2.083 170 L HA -0.184 4.153 4.340 -0.004 0.000 0.209 170 L C 2.674 179.496 176.870 -0.079 0.000 1.083 170 L CA 1.088 55.867 54.840 -0.100 0.000 0.752 170 L CB -0.611 41.403 42.059 -0.075 0.000 0.899 170 L HN 0.198 nan 8.230 nan 0.000 0.433 171 S N 0.163 115.784 115.700 -0.131 0.000 2.370 171 S HA -0.208 4.260 4.470 -0.004 0.000 0.226 171 S C 2.203 176.733 174.600 -0.117 0.000 1.033 171 S CA 1.353 59.482 58.200 -0.118 0.000 1.011 171 S CB -0.286 62.841 63.200 -0.123 0.000 0.852 171 S HN 0.519 nan 8.310 nan 0.000 0.457 172 A N 0.701 123.458 122.820 -0.106 0.000 1.877 172 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 172 A C 1.977 179.454 177.584 -0.178 0.000 1.186 172 A CA 1.707 53.721 52.037 -0.038 0.000 0.620 172 A CB -1.055 18.021 19.000 0.127 0.000 0.822 172 A HN 0.573 nan 8.150 nan 0.000 0.443 173 Y N 0.798 120.817 120.300 -0.468 0.000 2.207 173 Y HA -0.226 4.321 4.550 -0.004 0.000 0.287 173 Y C 2.184 177.839 175.900 -0.408 0.000 1.156 173 Y CA 2.246 59.866 58.100 -0.800 0.000 1.182 173 Y CB -0.498 37.699 38.460 -0.438 0.000 0.979 173 Y HN 0.473 nan 8.280 nan 0.000 0.521 174 Q N -0.836 118.741 119.800 -0.372 0.000 2.451 174 Q HA 0.181 4.518 4.340 -0.004 0.000 0.206 174 Q C 1.359 177.208 176.000 -0.251 0.000 0.947 174 Q CA 0.622 56.205 55.803 -0.368 0.000 0.937 174 Q CB 0.234 28.843 28.738 -0.214 0.000 1.025 174 Q HN 0.674 nan 8.270 nan 0.000 0.511 175 G N 1.084 109.766 108.800 -0.198 0.000 2.144 175 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.218 175 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.218 175 G C 0.362 175.218 174.900 -0.073 0.000 0.988 175 G CA 0.312 45.344 45.100 -0.114 0.000 0.659 175 G HN 0.343 nan 8.290 nan 0.000 0.522 176 T N -0.413 114.088 114.554 -0.088 0.000 3.514 176 T HA 0.621 4.968 4.350 -0.004 0.000 0.259 176 T C -2.031 172.621 174.700 -0.080 0.000 1.466 176 T CA -1.161 60.898 62.100 -0.067 0.000 1.562 176 T CB 2.245 71.079 68.868 -0.058 0.000 0.924 176 T HN 0.255 nan 8.240 nan 0.000 0.678 177 P HA 0.269 nan 4.420 nan 0.000 0.272 177 P C 0.302 177.592 177.300 -0.016 0.000 1.223 177 P CA -0.609 62.427 63.100 -0.107 0.000 0.784 177 P CB 1.129 32.600 31.700 -0.382 0.000 0.923 178 L N 2.776 124.062 121.223 0.105 0.000 2.473 178 L HA 0.190 4.528 4.340 -0.004 0.000 0.268 178 L C -1.689 175.378 176.870 0.328 0.000 1.215 178 L CA -1.814 53.134 54.840 0.179 0.000 0.823 178 L CB -0.585 41.554 42.059 0.133 0.000 1.099 178 L HN 0.276 nan 8.230 nan 0.000 0.483 179 P HA 0.067 nan 4.420 nan 0.000 0.265 179 P C -1.141 176.291 177.300 0.219 0.000 1.193 179 P CA -0.070 63.144 63.100 0.189 0.000 0.765 179 P CB 0.588 32.376 31.700 0.147 0.000 0.823 180 A N 3.116 125.896 122.820 -0.067 0.000 2.330 180 A HA 0.432 4.749 4.320 -0.004 0.000 0.327 180 A C 0.809 178.294 177.584 -0.164 0.000 1.155 180 A CA -0.565 51.148 52.037 -0.540 0.000 0.803 180 A CB 0.556 18.866 19.000 -1.150 0.000 1.208 180 A HN 0.584 nan 8.150 nan 0.000 0.477 181 N N 1.895 120.556 118.700 -0.065 0.000 2.236 181 N HA 0.077 4.815 4.740 -0.004 0.000 0.196 181 N C 0.559 176.109 175.510 0.067 0.000 1.114 181 N CA 0.546 53.627 53.050 0.051 0.000 0.859 181 N CB -0.101 38.453 38.487 0.113 0.000 0.982 181 N HN 0.580 nan 8.380 nan 0.000 0.493 182 I N -0.632 119.966 120.570 0.047 0.000 3.136 182 I HA 0.240 4.407 4.170 -0.004 0.000 0.262 182 I C 0.139 176.303 176.117 0.079 0.000 1.132 182 I CA 0.367 61.723 61.300 0.094 0.000 1.450 182 I CB 0.311 38.399 38.000 0.146 0.000 1.315 182 I HN -0.100 nan 8.210 nan 0.000 0.460 183 L N 0.981 122.226 121.223 0.036 0.000 2.408 183 L HA 0.494 4.831 4.340 -0.004 0.000 0.268 183 L C -1.397 175.462 176.870 -0.019 0.000 0.986 183 L CA -0.526 54.342 54.840 0.047 0.000 0.820 183 L CB 2.434 44.565 42.059 0.119 0.000 1.303 183 L HN 0.001 nan 8.230 nan 0.000 0.411 184 D N 1.390 121.795 120.400 0.008 0.000 2.855 184 D HA 0.053 4.690 4.640 -0.004 0.000 0.241 184 D C 0.110 176.385 176.300 -0.042 0.000 1.277 184 D CA -0.463 53.543 54.000 0.009 0.000 0.918 184 D CB 1.870 42.740 40.800 0.118 0.000 1.462 184 D HN 0.649 nan 8.370 nan 0.000 0.559 185 W N 3.456 124.390 121.300 -0.610 0.000 2.364 185 W HA -0.134 4.524 4.660 -0.004 0.000 0.281 185 W C 1.055 177.478 176.519 -0.160 0.000 1.219 185 W CA 0.769 57.841 57.345 -0.454 0.000 1.220 185 W CB 0.509 29.536 29.460 -0.722 0.000 1.127 185 W HN 0.576 nan 8.180 nan 0.000 0.556 186 Q N -0.763 119.084 119.800 0.078 0.000 2.425 186 Q HA 0.090 4.427 4.340 -0.004 0.000 0.204 186 Q C 0.464 176.478 176.000 0.023 0.000 0.933 186 Q CA 0.540 56.379 55.803 0.061 0.000 0.939 186 Q CB 0.432 29.270 28.738 0.168 0.000 1.044 186 Q HN 0.092 nan 8.270 nan 0.000 0.513 187 A N 1.009 123.845 122.820 0.028 0.000 3.474 187 A HA 0.334 4.651 4.320 -0.004 0.000 0.251 187 A C -1.254 176.372 177.584 0.070 0.000 1.062 187 A CA -0.493 51.593 52.037 0.081 0.000 0.945 187 A CB 0.201 19.276 19.000 0.124 0.000 1.296 187 A HN 0.166 nan 8.150 nan 0.000 0.592 188 L N 1.006 122.221 121.223 -0.013 0.000 2.289 188 L HA 0.571 4.908 4.340 -0.004 0.000 0.285 188 L C -0.272 176.566 176.870 -0.053 0.000 1.049 188 L CA -0.235 54.589 54.840 -0.028 0.000 0.804 188 L CB 1.226 43.231 42.059 -0.091 0.000 1.195 188 L HN 0.462 nan 8.230 nan 0.000 0.428 189 N N 4.169 122.717 118.700 -0.253 0.000 2.457 189 N HA 0.362 5.099 4.740 -0.004 0.000 0.250 189 N C -1.521 173.923 175.510 -0.109 0.000 0.982 189 N CA -0.178 52.623 53.050 -0.415 0.000 0.941 189 N CB 0.360 38.372 38.487 -0.792 0.000 1.120 189 N HN 0.496 nan 8.380 nan 0.000 0.505 190 Y N -0.158 120.069 120.300 -0.122 0.000 2.644 190 Y HA 0.683 5.230 4.550 -0.004 0.000 0.338 190 Y C -1.084 174.766 175.900 -0.083 0.000 1.119 190 Y CA -1.147 56.908 58.100 -0.075 0.000 1.060 190 Y CB 1.229 39.693 38.460 0.007 0.000 1.294 190 Y HN 0.234 nan 8.280 nan 0.000 0.472 191 E N 2.157 122.390 120.200 0.056 0.000 2.241 191 E HA 0.453 4.800 4.350 -0.004 0.000 0.263 191 E C -1.339 175.248 176.600 -0.022 0.000 0.882 191 E CA -0.642 55.740 56.400 -0.031 0.000 0.769 191 E CB 2.693 32.349 29.700 -0.074 0.000 1.185 191 E HN 0.574 nan 8.360 nan 0.000 0.415 192 I N 3.351 123.922 120.570 0.001 0.000 2.395 192 I HA 0.246 4.413 4.170 -0.004 0.000 0.289 192 I C 0.049 176.067 176.117 -0.164 0.000 1.023 192 I CA -0.413 60.821 61.300 -0.111 0.000 1.350 192 I CB 0.412 38.391 38.000 -0.036 0.000 1.409 192 I HN 0.240 nan 8.210 nan 0.000 0.507 193 R N 4.479 124.802 120.500 -0.295 0.000 2.561 193 R HA 0.605 4.943 4.340 -0.004 0.000 0.297 193 R C 0.196 176.428 176.300 -0.114 0.000 0.969 193 R CA -0.313 55.628 56.100 -0.264 0.000 0.879 193 R CB 1.485 31.456 30.300 -0.547 0.000 1.178 193 R HN 0.899 nan 8.270 nan 0.000 0.445 194 G N 1.994 110.798 108.800 0.007 0.000 2.552 194 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.265 194 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.265 194 G C -1.059 173.920 174.900 0.132 0.000 1.234 194 G CA 0.042 45.196 45.100 0.089 0.000 0.944 194 G HN 0.539 nan 8.290 nan 0.000 0.568 195 Y N 1.394 121.697 120.300 0.004 0.000 2.650 195 Y HA 0.569 5.116 4.550 -0.004 0.000 0.343 195 Y C 0.219 176.090 175.900 -0.048 0.000 1.078 195 Y CA -1.036 57.057 58.100 -0.012 0.000 1.356 195 Y CB 0.115 38.581 38.460 0.010 0.000 1.204 195 Y HN 0.565 nan 8.280 nan 0.000 0.508 196 V N 7.123 126.965 119.914 -0.119 0.000 2.638 196 V HA 0.456 4.574 4.120 -0.004 0.000 0.306 196 V C -0.633 175.324 176.094 -0.227 0.000 1.052 196 V CA -0.948 61.133 62.300 -0.365 0.000 0.885 196 V CB 2.121 33.647 31.823 -0.496 0.000 0.999 196 V HN 0.337 nan 8.190 nan 0.000 0.424 197 I N 4.869 125.288 120.570 -0.251 0.000 2.465 197 I HA 0.506 4.673 4.170 -0.004 0.000 0.291 197 I C -0.149 175.953 176.117 -0.026 0.000 1.014 197 I CA -0.696 60.547 61.300 -0.096 0.000 1.093 197 I CB 2.087 40.025 38.000 -0.104 0.000 1.267 197 I HN 0.488 nan 8.210 nan 0.000 0.431 198 I N 6.327 126.909 120.570 0.020 0.000 2.371 198 I HA 0.240 4.408 4.170 -0.004 0.000 0.290 198 I C 0.356 176.470 176.117 -0.005 0.000 1.028 198 I CA -0.195 61.103 61.300 -0.004 0.000 1.345 198 I CB 0.433 38.407 38.000 -0.044 0.000 1.407 198 I HN 0.335 nan 8.210 nan 0.000 0.501 199 K N 6.636 127.039 120.400 0.004 0.000 2.444 199 K HA 0.567 4.884 4.320 -0.004 0.000 0.252 199 K C -2.652 173.957 176.600 0.015 0.000 0.993 199 K CA -2.110 54.190 56.287 0.022 0.000 0.847 199 K CB 1.798 34.330 32.500 0.054 0.000 1.340 199 K HN 0.067 nan 8.250 nan 0.000 0.446 200 P HA 0.045 nan 4.420 nan 0.000 0.269 200 P C -0.446 176.838 177.300 -0.028 0.000 1.209 200 P CA -0.519 62.574 63.100 -0.011 0.000 0.776 200 P CB 0.356 32.052 31.700 -0.007 0.000 0.876 201 L N 4.925 126.083 121.223 -0.109 0.000 2.385 201 L HA 0.106 4.444 4.340 -0.004 0.000 0.281 201 L C 0.725 177.425 176.870 -0.284 0.000 1.106 201 L CA 0.350 55.004 54.840 -0.310 0.000 0.856 201 L CB -0.039 41.772 42.059 -0.414 0.000 1.186 201 L HN 0.252 nan 8.230 nan 0.000 0.453 202 V N 3.317 123.100 119.914 -0.218 0.000 3.643 202 V HA 0.141 4.258 4.120 -0.004 0.000 0.280 202 V C 0.882 176.992 176.094 0.026 0.000 1.351 202 V CA 0.252 62.529 62.300 -0.040 0.000 1.073 202 V CB -0.332 31.547 31.823 0.092 0.000 0.863 202 V HN 0.915 nan 8.190 nan 0.000 0.436 203 W N -0.832 120.483 121.300 0.025 0.000 3.127 203 W HA 0.595 5.252 4.660 -0.005 0.000 0.344 203 W C 0.095 176.568 176.519 -0.076 0.000 1.151 203 W CA -0.472 56.847 57.345 -0.044 0.000 1.765 203 W CB -0.576 28.810 29.460 -0.123 0.000 1.085 203 W HN 0.044 nan 8.180 nan 0.000 0.596 204 V N 0.000 119.819 119.914 -0.159 0.000 2.409 204 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 204 V CA 0.000 62.238 62.300 -0.104 0.000 1.235 204 V CB 0.000 31.683 31.823 -0.234 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556