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 3q3w_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXQKFIIHKG IACPLEYANI DTDQIIPKQF LLAVSKQGFG KHLFHDLRYL DATA SEQUENCE DDKESVLNXD FNLNKKEYQN SSILVSFENF GSGSSREHAP WALVDYGIRA DATA SEQUENCE IIAPSFADIF KNNALGNGLL TIELAKDEVL EIVDELKKSQ DKNIEISLLE DATA SEQUENCE KRVFFKDKIF SFDLDDFHRI CLLEGLDNI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.574 177.584 -0.017 0.000 1.274 0 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 0 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 3 K N 2.594 123.017 120.400 0.038 0.000 2.451 3 K HA 0.177 4.498 4.320 0.002 0.000 0.280 3 K C -1.362 175.310 176.600 0.121 0.000 1.020 3 K CA 0.368 56.694 56.287 0.065 0.000 1.008 3 K CB 0.383 32.905 32.500 0.037 0.000 0.917 3 K HN 0.482 nan 8.250 nan 0.000 0.478 4 F N 6.575 126.526 119.950 0.001 0.000 2.499 4 F HA 0.310 4.838 4.527 0.001 0.000 0.333 4 F C 0.022 175.852 175.800 0.051 0.000 1.138 4 F CA -0.694 57.319 58.000 0.022 0.000 0.945 4 F CB 0.753 39.755 39.000 0.003 0.000 1.181 4 F HN 0.479 nan 8.300 nan 0.000 0.435 5 I N 5.040 125.745 120.570 0.226 0.000 3.818 5 I HA 0.239 4.410 4.170 0.002 0.000 0.242 5 I C -0.300 175.963 176.117 0.244 0.000 1.111 5 I CA -0.261 61.173 61.300 0.225 0.000 1.576 5 I CB 0.736 38.797 38.000 0.101 0.000 1.572 5 I HN 0.330 nan 8.210 nan 0.000 0.450 6 I N -0.922 119.680 120.570 0.052 0.000 2.498 6 I HA 0.573 4.744 4.170 0.002 0.000 0.290 6 I C -1.000 175.048 176.117 -0.115 0.000 1.032 6 I CA -0.565 60.768 61.300 0.056 0.000 1.073 6 I CB 1.948 39.981 38.000 0.055 0.000 1.251 6 I HN 0.136 nan 8.210 nan 0.000 0.426 7 H N 4.364 123.301 119.070 -0.223 0.000 2.759 7 H HA 0.561 5.118 4.556 0.001 0.000 0.354 7 H C -1.640 173.660 175.328 -0.047 0.000 1.074 7 H CA -0.688 55.197 56.048 -0.271 0.000 1.226 7 H CB 2.090 31.490 29.762 -0.603 0.000 1.648 7 H HN 0.768 nan 8.280 nan 0.000 0.529 8 K N 4.116 124.129 120.400 -0.645 0.000 2.426 8 K HA 0.681 5.002 4.320 0.002 0.000 0.254 8 K C -1.131 175.127 176.600 -0.569 0.000 0.936 8 K CA -0.450 55.601 56.287 -0.392 0.000 0.801 8 K CB 1.407 33.797 32.500 -0.183 0.000 1.139 8 K HN 0.831 nan 8.250 nan 0.000 0.424 9 G N 2.790 111.418 108.800 -0.288 0.000 2.550 9 G HA2 0.282 4.243 3.960 0.002 0.000 0.293 9 G HA3 0.282 4.243 3.960 0.002 0.000 0.293 9 G C -1.297 173.615 174.900 0.019 0.000 1.402 9 G CA -0.890 44.144 45.100 -0.111 0.000 0.784 9 G HN 0.428 nan 8.290 nan 0.000 0.482 10 I N 1.517 122.121 120.570 0.057 0.000 2.587 10 I HA 0.393 4.564 4.170 0.002 0.000 0.284 10 I C 0.982 177.159 176.117 0.100 0.000 1.134 10 I CA -0.102 61.247 61.300 0.082 0.000 1.410 10 I CB 0.350 38.406 38.000 0.093 0.000 1.392 10 I HN 0.614 nan 8.210 nan 0.000 0.545 11 A N 6.705 129.564 122.820 0.066 0.000 2.312 11 A HA 0.544 4.865 4.320 0.002 0.000 0.328 11 A C -0.554 177.054 177.584 0.040 0.000 1.158 11 A CA -0.445 51.596 52.037 0.006 0.000 0.821 11 A CB 1.493 20.418 19.000 -0.124 0.000 1.170 11 A HN 0.817 nan 8.150 nan 0.000 0.490 12 C N 4.146 123.372 119.300 -0.123 0.000 2.397 12 C HA 0.775 5.236 4.460 0.002 0.000 0.325 12 C C -2.852 171.862 174.990 -0.460 0.000 1.201 12 C CA -1.914 56.832 59.018 -0.454 0.000 1.377 12 C CB 1.465 28.930 27.740 -0.458 0.000 2.038 12 C HN 0.698 nan 8.230 nan 0.000 0.457 13 P HA 0.401 nan 4.420 nan 0.000 0.292 13 P C -1.332 175.681 177.300 -0.477 0.000 1.287 13 P CA -0.089 62.760 63.100 -0.418 0.000 0.800 13 P CB 0.882 32.393 31.700 -0.314 0.000 0.945 14 L N 3.317 124.282 121.223 -0.429 0.000 2.366 14 L HA 0.331 4.672 4.340 0.002 0.000 0.266 14 L C 0.659 177.179 176.870 -0.584 0.000 1.010 14 L CA -0.235 54.393 54.840 -0.352 0.000 0.879 14 L CB 1.211 43.185 42.059 -0.141 0.000 1.228 14 L HN 0.242 nan 8.230 nan 0.000 0.439 15 E N 3.551 123.195 120.200 -0.928 0.000 2.346 15 E HA 0.172 4.523 4.350 0.002 0.000 0.317 15 E C -1.340 174.655 176.600 -1.008 0.000 1.404 15 E CA 0.002 55.642 56.400 -1.266 0.000 1.534 15 E CB -0.046 29.232 29.700 -0.704 0.000 1.309 15 E HN 0.360 nan 8.360 nan 0.000 0.499 16 Y N -0.392 119.660 120.300 -0.414 0.000 2.477 16 Y HA 0.546 5.097 4.550 0.002 0.000 0.347 16 Y C 0.236 176.172 175.900 0.060 0.000 0.981 16 Y CA -1.275 56.780 58.100 -0.075 0.000 1.033 16 Y CB 1.448 39.853 38.460 -0.092 0.000 1.245 16 Y HN 0.120 nan 8.280 nan 0.000 0.455 17 A N 1.475 124.481 122.820 0.310 0.000 2.269 17 A HA 0.504 4.825 4.320 0.002 0.000 0.319 17 A C 0.240 177.884 177.584 0.100 0.000 1.110 17 A CA -0.760 51.409 52.037 0.221 0.000 0.847 17 A CB 0.119 19.220 19.000 0.169 0.000 1.161 17 A HN 0.972 nan 8.150 nan 0.000 0.497 18 N N -0.717 118.005 118.700 0.037 0.000 2.721 18 N HA -0.156 4.585 4.740 0.002 0.000 0.249 18 N C -0.499 174.944 175.510 -0.112 0.000 1.072 18 N CA 0.916 53.944 53.050 -0.037 0.000 0.710 18 N CB -1.305 37.171 38.487 -0.019 0.000 0.993 18 N HN 0.664 nan 8.380 nan 0.000 0.547 19 I N 1.647 122.111 120.570 -0.177 0.000 2.752 19 I HA -0.138 4.033 4.170 0.002 0.000 0.286 19 I C 1.065 176.920 176.117 -0.437 0.000 1.180 19 I CA 0.359 61.466 61.300 -0.322 0.000 1.404 19 I CB 0.178 37.925 38.000 -0.422 0.000 1.389 19 I HN 0.168 nan 8.210 nan 0.000 0.549 20 D N 2.794 123.018 120.400 -0.292 0.000 2.440 20 D HA 0.203 4.844 4.640 0.002 0.000 0.258 20 D C 1.133 177.280 176.300 -0.255 0.000 1.092 20 D CA -0.505 53.341 54.000 -0.256 0.000 1.016 20 D CB 0.651 41.358 40.800 -0.155 0.000 1.141 20 D HN 0.544 nan 8.370 nan 0.000 0.552 21 T N -2.864 111.570 114.554 -0.200 0.000 2.833 21 T HA -0.164 4.187 4.350 0.002 0.000 0.269 21 T C 1.021 175.643 174.700 -0.130 0.000 1.054 21 T CA 1.093 63.095 62.100 -0.163 0.000 1.135 21 T CB -0.376 68.433 68.868 -0.099 0.000 0.869 21 T HN 0.383 nan 8.240 nan 0.000 0.466 22 D N 1.454 121.787 120.400 -0.112 0.000 2.183 22 D HA -0.062 4.579 4.640 0.002 0.000 0.203 22 D C 2.387 178.649 176.300 -0.063 0.000 0.969 22 D CA 0.900 54.850 54.000 -0.083 0.000 0.842 22 D CB -0.107 40.648 40.800 -0.076 0.000 0.957 22 D HN 0.592 nan 8.370 nan 0.000 0.484 23 Q N 0.267 120.016 119.800 -0.084 0.000 2.079 23 Q HA -0.050 4.291 4.340 0.002 0.000 0.200 23 Q C 2.476 178.465 176.000 -0.018 0.000 0.974 23 Q CA 0.656 56.434 55.803 -0.041 0.000 0.840 23 Q CB 0.125 28.817 28.738 -0.076 0.000 0.898 23 Q HN 0.330 nan 8.270 nan 0.000 0.430 24 I N 0.120 120.595 120.570 -0.159 0.000 2.179 24 I HA -0.147 4.024 4.170 0.002 0.000 0.242 24 I C 1.137 177.115 176.117 -0.231 0.000 1.088 24 I CA 0.967 62.037 61.300 -0.383 0.000 1.357 24 I CB 0.292 38.085 38.000 -0.346 0.000 1.051 24 I HN 0.138 nan 8.210 nan 0.000 0.409 25 I N 0.003 120.524 120.570 -0.083 0.000 2.690 25 I HA 0.297 4.468 4.170 0.002 0.000 0.286 25 I C -2.830 173.312 176.117 0.042 0.000 1.313 25 I CA -1.793 59.529 61.300 0.037 0.000 1.070 25 I CB 1.998 40.035 38.000 0.062 0.000 1.323 25 I HN -0.239 nan 8.210 nan 0.000 0.432 26 P HA 0.281 nan 4.420 nan 0.000 0.274 26 P C -0.209 177.025 177.300 -0.110 0.000 1.246 26 P CA -0.292 62.799 63.100 -0.015 0.000 0.795 26 P CB 0.666 32.333 31.700 -0.055 0.000 1.006 27 K N 0.788 121.076 120.400 -0.188 0.000 2.211 27 K HA -0.163 4.158 4.320 0.002 0.000 0.203 27 K C 1.883 178.302 176.600 -0.300 0.000 1.050 27 K CA 1.072 57.229 56.287 -0.216 0.000 0.945 27 K CB -0.159 32.235 32.500 -0.177 0.000 0.732 27 K HN 0.542 nan 8.250 nan 0.000 0.451 28 Q N 0.210 119.729 119.800 -0.469 0.000 2.439 28 Q HA -0.143 4.198 4.340 0.002 0.000 0.211 28 Q C 0.708 176.290 176.000 -0.696 0.000 0.978 28 Q CA 1.428 56.854 55.803 -0.629 0.000 0.897 28 Q CB -0.092 28.160 28.738 -0.811 0.000 0.956 28 Q HN 0.335 nan 8.270 nan 0.000 0.483 29 F N 0.457 120.276 119.950 -0.217 0.000 2.653 29 F HA 0.323 4.851 4.527 0.002 0.000 0.304 29 F C 0.780 176.536 175.800 -0.074 0.000 1.092 29 F CA -0.447 57.453 58.000 -0.167 0.000 1.279 29 F CB 0.372 39.214 39.000 -0.265 0.000 1.044 29 F HN -0.098 nan 8.300 nan 0.000 0.564 30 L N 1.926 123.054 121.223 -0.158 0.000 2.873 30 L HA 0.187 4.528 4.340 0.002 0.000 0.236 30 L C 0.027 176.761 176.870 -0.226 0.000 1.375 30 L CA -0.115 54.353 54.840 -0.619 0.000 1.239 30 L CB -0.774 40.875 42.059 -0.683 0.000 1.603 30 L HN 0.061 nan 8.230 nan 0.000 0.430 31 L N 0.568 121.923 121.223 0.219 0.000 2.490 31 L HA 0.046 4.387 4.340 0.002 0.000 0.274 31 L C 1.639 178.829 176.870 0.534 0.000 1.201 31 L CA -0.045 55.008 54.840 0.355 0.000 0.869 31 L CB 1.103 43.402 42.059 0.399 0.000 1.123 31 L HN 0.425 nan 8.230 nan 0.000 0.484 32 A N 4.048 127.072 122.820 0.339 0.000 1.968 32 A HA 0.066 4.387 4.320 0.002 0.000 0.217 32 A C 0.638 178.422 177.584 0.333 0.000 1.169 32 A CA 1.184 53.417 52.037 0.327 0.000 0.638 32 A CB -0.099 19.016 19.000 0.192 0.000 0.812 32 A HN 0.543 nan 8.150 nan 0.000 0.446 33 V N -2.687 117.397 119.914 0.284 0.000 2.569 33 V HA 0.742 4.863 4.120 0.002 0.000 0.301 33 V C -0.627 175.590 176.094 0.205 0.000 1.044 33 V CA -0.036 62.390 62.300 0.209 0.000 0.874 33 V CB 1.044 32.937 31.823 0.117 0.000 1.002 33 V HN 0.401 nan 8.190 nan 0.000 0.424 34 S N 3.308 119.106 115.700 0.164 0.000 2.667 34 S HA 0.743 5.214 4.470 0.002 0.000 0.292 34 S C 0.123 174.689 174.600 -0.056 0.000 1.126 34 S CA -0.597 57.616 58.200 0.021 0.000 0.881 34 S CB 2.504 65.619 63.200 -0.141 0.000 1.132 34 S HN 0.810 nan 8.310 nan 0.000 0.492 35 K N 0.506 120.856 120.400 -0.083 0.000 2.360 35 K HA 0.275 4.596 4.320 0.002 0.000 0.196 35 K C 1.358 177.886 176.600 -0.119 0.000 1.049 35 K CA 0.433 56.672 56.287 -0.081 0.000 1.049 35 K CB 0.325 32.796 32.500 -0.048 0.000 0.881 35 K HN 0.674 nan 8.250 nan 0.000 0.542 36 Q N -0.787 118.907 119.800 -0.178 0.000 2.214 36 Q HA 0.319 4.660 4.340 0.002 0.000 0.229 36 Q C 0.510 176.363 176.000 -0.246 0.000 0.835 36 Q CA 0.042 55.740 55.803 -0.175 0.000 0.953 36 Q CB 0.936 29.591 28.738 -0.138 0.000 1.131 36 Q HN 0.074 nan 8.270 nan 0.000 0.501 37 G N 1.461 110.024 108.800 -0.395 0.000 2.782 37 G HA2 -0.284 3.677 3.960 0.002 0.000 0.228 37 G HA3 -0.284 3.677 3.960 0.002 0.000 0.228 37 G C -0.378 174.164 174.900 -0.596 0.000 1.372 37 G CA -0.142 44.708 45.100 -0.417 0.000 0.862 37 G HN 0.274 nan 8.290 nan 0.000 0.547 38 F N 0.929 120.936 119.950 0.096 0.000 2.729 38 F HA 0.382 4.910 4.527 0.001 0.000 0.315 38 F C 2.319 178.125 175.800 0.010 0.000 1.102 38 F CA 0.608 58.689 58.000 0.135 0.000 1.204 38 F CB 0.613 39.805 39.000 0.320 0.000 1.052 38 F HN 0.726 nan 8.300 nan 0.000 0.551 39 G N 0.448 109.316 108.800 0.112 0.000 2.432 39 G HA2 -0.269 3.692 3.960 0.002 0.000 0.219 39 G HA3 -0.269 3.692 3.960 0.002 0.000 0.219 39 G C 1.734 176.707 174.900 0.122 0.000 1.135 39 G CA 0.725 45.935 45.100 0.182 0.000 0.767 39 G HN 0.296 nan 8.290 nan 0.000 0.550 40 K N -0.067 120.262 120.400 -0.118 0.000 2.280 40 K HA -0.133 4.188 4.320 0.002 0.000 0.202 40 K C 1.665 178.210 176.600 -0.092 0.000 1.047 40 K CA 1.014 57.220 56.287 -0.135 0.000 0.942 40 K CB -0.083 32.234 32.500 -0.305 0.000 0.739 40 K HN 0.387 nan 8.250 nan 0.000 0.457 41 H N -0.259 118.813 119.070 0.003 0.000 2.539 41 H HA 0.045 4.602 4.556 0.002 0.000 0.269 41 H C 0.064 175.407 175.328 0.024 0.000 0.980 41 H CA -0.289 55.677 56.048 -0.136 0.000 1.152 41 H CB -0.189 29.235 29.762 -0.565 0.000 1.407 41 H HN 0.098 nan 8.280 nan 0.000 0.564 42 L N 1.001 122.279 121.223 0.092 0.000 2.490 42 L HA -0.006 4.335 4.340 0.002 0.000 0.274 42 L C -0.124 176.721 176.870 -0.042 0.000 1.201 42 L CA 0.192 54.977 54.840 -0.090 0.000 0.869 42 L CB -0.325 41.611 42.059 -0.204 0.000 1.123 42 L HN 0.122 nan 8.230 nan 0.000 0.484 43 F N 4.136 124.069 119.950 -0.028 0.000 3.100 43 F HA -0.305 4.223 4.527 0.002 0.000 0.283 43 F C 1.829 177.491 175.800 -0.229 0.000 0.900 43 F CA 1.385 59.281 58.000 -0.173 0.000 1.010 43 F CB -2.448 36.427 39.000 -0.209 0.000 1.029 43 F HN 0.864 nan 8.300 nan 0.000 0.637 44 H N 0.905 120.001 119.070 0.042 0.000 2.292 44 H HA -0.196 4.361 4.556 0.002 0.000 0.292 44 H C 1.631 176.997 175.328 0.064 0.000 1.100 44 H CA 2.595 58.741 56.048 0.162 0.000 1.238 44 H CB 0.210 30.165 29.762 0.322 0.000 1.355 44 H HN 0.432 nan 8.280 nan 0.000 0.484 45 D N 0.315 120.795 120.400 0.133 0.000 2.224 45 D HA -0.047 4.594 4.640 0.002 0.000 0.205 45 D C 2.517 178.699 176.300 -0.197 0.000 0.965 45 D CA 0.485 54.500 54.000 0.025 0.000 0.852 45 D CB -0.067 40.775 40.800 0.069 0.000 0.947 45 D HN 0.421 nan 8.370 nan 0.000 0.494 46 L N -0.002 120.989 121.223 -0.386 0.000 2.341 46 L HA 0.100 4.441 4.340 0.002 0.000 0.214 46 L C 2.439 178.791 176.870 -0.863 0.000 1.115 46 L CA 0.449 54.869 54.840 -0.700 0.000 0.820 46 L CB -0.034 41.344 42.059 -1.135 0.000 0.944 46 L HN -0.101 nan 8.230 nan 0.000 0.452 47 R N -0.830 119.198 120.500 -0.786 0.000 2.206 47 R HA 0.039 4.380 4.340 0.002 0.000 0.198 47 R C -0.355 175.592 176.300 -0.589 0.000 0.986 47 R CA 0.233 55.898 56.100 -0.725 0.000 1.029 47 R CB 0.444 30.294 30.300 -0.750 0.000 0.966 47 R HN 0.092 nan 8.270 nan 0.000 0.487 48 Y N -0.133 120.035 120.300 -0.221 0.000 2.446 48 Y HA 0.295 4.846 4.550 0.002 0.000 0.345 48 Y C 0.692 176.504 175.900 -0.146 0.000 0.984 48 Y CA -0.915 57.082 58.100 -0.172 0.000 1.058 48 Y CB 1.967 40.263 38.460 -0.273 0.000 1.220 48 Y HN -0.181 nan 8.280 nan 0.000 0.455 49 L N 1.127 122.401 121.223 0.086 0.000 2.375 49 L HA 0.043 4.384 4.340 0.002 0.000 0.215 49 L C 0.661 177.558 176.870 0.045 0.000 1.108 49 L CA 0.429 55.295 54.840 0.044 0.000 0.830 49 L CB -0.116 41.969 42.059 0.044 0.000 0.959 49 L HN 0.683 nan 8.230 nan 0.000 0.457 50 D N -1.338 119.096 120.400 0.057 0.000 2.549 50 D HA 0.046 4.687 4.640 0.002 0.000 0.270 50 D C -0.165 176.158 176.300 0.037 0.000 1.181 50 D CA -0.396 53.626 54.000 0.037 0.000 1.070 50 D CB 0.863 41.679 40.800 0.027 0.000 1.154 50 D HN -0.127 nan 8.370 nan 0.000 0.602 51 D N -1.112 119.317 120.400 0.048 0.000 2.369 51 D HA 0.058 4.699 4.640 0.002 0.000 0.211 51 D C 0.265 176.621 176.300 0.093 0.000 1.077 51 D CA 0.203 54.262 54.000 0.097 0.000 0.842 51 D CB 0.580 41.425 40.800 0.075 0.000 0.947 51 D HN 0.335 nan 8.370 nan 0.000 0.509 52 K N 0.851 121.260 120.400 0.016 0.000 2.618 52 K HA 0.134 4.455 4.320 0.002 0.000 0.207 52 K C -0.271 176.245 176.600 -0.141 0.000 1.058 52 K CA -0.164 56.117 56.287 -0.009 0.000 1.086 52 K CB 0.717 33.217 32.500 -0.000 0.000 0.827 52 K HN -0.093 nan 8.250 nan 0.000 0.481 53 E N -0.021 119.958 120.200 -0.368 0.000 2.440 53 E HA -0.236 4.115 4.350 0.002 0.000 0.246 53 E C 0.193 176.481 176.600 -0.519 0.000 1.165 53 E CA 0.832 56.597 56.400 -1.058 0.000 0.726 53 E CB -1.617 27.567 29.700 -0.861 0.000 1.271 53 E HN 0.512 nan 8.360 nan 0.000 0.397 54 S N -2.186 113.402 115.700 -0.187 0.000 2.632 54 S HA 0.285 4.756 4.470 0.002 0.000 0.237 54 S C 0.352 175.000 174.600 0.081 0.000 1.037 54 S CA -0.286 57.907 58.200 -0.011 0.000 1.009 54 S CB 1.060 64.255 63.200 -0.008 0.000 0.974 54 S HN 0.044 nan 8.310 nan 0.000 0.544 55 V N 3.199 123.188 119.914 0.125 0.000 2.443 55 V HA 0.450 4.571 4.120 0.002 0.000 0.293 55 V C -0.534 175.676 176.094 0.192 0.000 1.021 55 V CA -0.741 61.637 62.300 0.130 0.000 0.848 55 V CB 1.549 33.420 31.823 0.081 0.000 0.998 55 V HN 0.411 nan 8.190 nan 0.000 0.424 56 L N 4.120 125.438 121.223 0.158 0.000 2.349 56 L HA 0.395 4.736 4.340 0.002 0.000 0.275 56 L C 0.759 177.675 176.870 0.076 0.000 1.115 56 L CA -0.090 54.823 54.840 0.123 0.000 0.820 56 L CB 0.749 42.873 42.059 0.108 0.000 1.135 56 L HN 0.634 nan 8.230 nan 0.000 0.445 60 F N 1.982 121.922 119.950 -0.017 0.000 2.424 60 F HA 0.379 4.907 4.527 0.002 0.000 0.356 60 F C 1.348 177.121 175.800 -0.046 0.000 1.110 60 F CA -0.391 57.580 58.000 -0.047 0.000 1.161 60 F CB 0.745 39.682 39.000 -0.104 0.000 1.115 60 F HN -0.235 nan 8.300 nan 0.000 0.507 61 N N 4.418 122.808 118.700 -0.516 0.000 2.149 61 N HA -0.196 4.545 4.740 0.002 0.000 0.188 61 N C 1.931 177.205 175.510 -0.393 0.000 1.019 61 N CA 1.310 54.105 53.050 -0.425 0.000 0.857 61 N CB -0.171 37.937 38.487 -0.632 0.000 0.997 61 N HN 0.709 nan 8.380 nan 0.000 0.426 62 L N 0.707 121.482 121.223 -0.745 0.000 2.353 62 L HA -0.097 4.244 4.340 0.002 0.000 0.220 62 L C 1.247 178.113 176.870 -0.008 0.000 1.133 62 L CA 0.617 55.269 54.840 -0.314 0.000 0.798 62 L CB -0.227 41.642 42.059 -0.317 0.000 0.922 62 L HN 0.128 nan 8.230 nan 0.000 0.445 63 N N -0.211 118.492 118.700 0.005 0.000 2.446 63 N HA -0.002 4.739 4.740 0.002 0.000 0.179 63 N C 0.300 175.869 175.510 0.097 0.000 1.054 63 N CA 0.514 53.625 53.050 0.101 0.000 0.905 63 N CB 0.177 38.740 38.487 0.126 0.000 0.973 63 N HN 0.325 nan 8.380 nan 0.000 0.448 64 K N 1.108 121.573 120.400 0.107 0.000 2.237 64 K HA 0.157 4.478 4.320 0.002 0.000 0.270 64 K C 1.067 177.706 176.600 0.065 0.000 1.015 64 K CA -0.261 56.085 56.287 0.099 0.000 0.949 64 K CB 1.329 33.911 32.500 0.136 0.000 0.976 64 K HN -0.086 nan 8.250 nan 0.000 0.472 65 K N 1.963 122.374 120.400 0.017 0.000 2.113 65 K HA -0.241 4.080 4.320 0.002 0.000 0.208 65 K C 1.804 178.361 176.600 -0.072 0.000 1.047 65 K CA 1.942 58.223 56.287 -0.011 0.000 0.928 65 K CB 0.055 32.544 32.500 -0.018 0.000 0.716 65 K HN 0.705 nan 8.250 nan 0.000 0.446 66 E N -0.073 120.021 120.200 -0.176 0.000 2.204 66 E HA -0.197 4.154 4.350 0.002 0.000 0.195 66 E C 0.577 176.870 176.600 -0.512 0.000 0.990 66 E CA 1.184 57.351 56.400 -0.389 0.000 0.821 66 E CB -0.153 29.227 29.700 -0.533 0.000 0.750 66 E HN 0.406 nan 8.360 nan 0.000 0.477 67 Y N 1.522 121.814 120.300 -0.012 0.000 2.607 67 Y HA 0.292 4.843 4.550 0.002 0.000 0.266 67 Y C 0.435 176.346 175.900 0.018 0.000 1.178 67 Y CA -0.533 57.561 58.100 -0.011 0.000 1.226 67 Y CB 0.148 38.578 38.460 -0.051 0.000 1.144 67 Y HN -0.041 nan 8.280 nan 0.000 0.528 68 Q N 0.912 120.769 119.800 0.095 0.000 2.395 68 Q HA -0.042 4.299 4.340 0.002 0.000 0.271 68 Q C 0.623 176.663 176.000 0.066 0.000 1.026 68 Q CA 0.325 56.173 55.803 0.075 0.000 0.900 68 Q CB 0.228 28.985 28.738 0.032 0.000 1.266 68 Q HN 0.372 nan 8.270 nan 0.000 0.430 69 N N 0.208 118.931 118.700 0.038 0.000 2.747 69 N HA -0.175 4.566 4.740 0.002 0.000 0.249 69 N C -1.358 174.192 175.510 0.067 0.000 1.107 69 N CA 0.831 53.888 53.050 0.012 0.000 0.707 69 N CB -0.864 37.628 38.487 0.008 0.000 1.054 69 N HN 0.422 nan 8.380 nan 0.000 0.555 70 S N -0.531 115.250 115.700 0.136 0.000 2.549 70 S HA 0.250 4.722 4.470 0.002 0.000 0.286 70 S C 1.255 175.966 174.600 0.185 0.000 1.314 70 S CA 0.254 58.564 58.200 0.183 0.000 1.062 70 S CB 0.886 64.221 63.200 0.226 0.000 0.865 70 S HN 0.533 nan 8.310 nan 0.000 0.498 71 S N 1.653 117.462 115.700 0.182 0.000 2.733 71 S HA 0.400 4.871 4.470 0.002 0.000 0.247 71 S C 0.038 174.744 174.600 0.177 0.000 1.043 71 S CA -0.403 57.914 58.200 0.195 0.000 1.066 71 S CB -0.068 63.291 63.200 0.266 0.000 1.045 71 S HN 0.550 nan 8.310 nan 0.000 0.586 72 I N 1.920 122.580 120.570 0.149 0.000 2.582 72 I HA 0.498 4.669 4.170 0.002 0.000 0.292 72 I C -1.095 175.030 176.117 0.012 0.000 1.066 72 I CA -0.938 60.412 61.300 0.083 0.000 1.053 72 I CB 2.288 40.333 38.000 0.076 0.000 1.241 72 I HN 0.079 nan 8.210 nan 0.000 0.421 73 L N 5.896 127.099 121.223 -0.034 0.000 2.346 73 L HA 0.681 5.022 4.340 0.002 0.000 0.274 73 L C -0.931 175.838 176.870 -0.169 0.000 1.007 73 L CA -1.073 53.706 54.840 -0.102 0.000 0.818 73 L CB 2.210 44.228 42.059 -0.069 0.000 1.284 73 L HN 0.230 nan 8.230 nan 0.000 0.424 74 V N 1.500 121.287 119.914 -0.212 0.000 2.407 74 V HA 0.500 4.621 4.120 0.002 0.000 0.291 74 V C -0.174 175.764 176.094 -0.260 0.000 1.018 74 V CA -0.219 61.946 62.300 -0.225 0.000 0.842 74 V CB 1.458 33.147 31.823 -0.223 0.000 0.996 74 V HN 0.838 nan 8.190 nan 0.000 0.426 75 S N 3.055 118.615 115.700 -0.234 0.000 2.810 75 S HA 0.871 5.342 4.470 0.002 0.000 0.315 75 S C -0.917 173.653 174.600 -0.049 0.000 1.138 75 S CA -0.355 57.712 58.200 -0.222 0.000 0.889 75 S CB 1.407 64.603 63.200 -0.007 0.000 1.236 75 S HN 0.321 nan 8.310 nan 0.000 0.548 76 F N 1.734 121.667 119.950 -0.029 0.000 2.476 76 F HA 0.454 4.982 4.527 0.002 0.000 0.358 76 F C 1.023 176.781 175.800 -0.071 0.000 1.091 76 F CA -1.176 56.788 58.000 -0.060 0.000 1.131 76 F CB -0.282 38.694 39.000 -0.040 0.000 1.653 76 F HN 0.565 nan 8.300 nan 0.000 0.518 77 E N 0.369 120.655 120.200 0.143 0.000 2.408 77 E HA 0.008 4.359 4.350 0.002 0.000 0.259 77 E C -0.302 176.305 176.600 0.010 0.000 1.110 77 E CA -0.163 56.245 56.400 0.012 0.000 0.929 77 E CB 0.168 29.863 29.700 -0.009 0.000 0.971 77 E HN 0.609 nan 8.360 nan 0.000 0.438 78 N N -0.176 118.506 118.700 -0.029 0.000 2.740 78 N HA -0.236 4.505 4.740 0.002 0.000 0.248 78 N C -1.315 174.183 175.510 -0.020 0.000 1.062 78 N CA 0.310 53.356 53.050 -0.007 0.000 0.704 78 N CB -1.881 36.606 38.487 -0.001 0.000 0.968 78 N HN 0.559 nan 8.380 nan 0.000 0.547 79 F N 0.434 120.256 119.950 -0.213 0.000 2.538 79 F HA 0.403 4.931 4.527 0.002 0.000 0.371 79 F C 1.743 177.397 175.800 -0.242 0.000 1.087 79 F CA 1.514 59.377 58.000 -0.227 0.000 1.250 79 F CB 0.350 39.161 39.000 -0.315 0.000 1.110 79 F HN 0.339 nan 8.300 nan 0.000 0.570 80 G N 3.065 111.370 108.800 -0.825 0.000 2.141 80 G HA2 -0.273 3.688 3.960 0.002 0.000 0.231 80 G HA3 -0.273 3.688 3.960 0.002 0.000 0.231 80 G C 0.344 175.075 174.900 -0.282 0.000 0.984 80 G CA 0.104 44.708 45.100 -0.828 0.000 0.660 80 G HN 0.981 nan 8.290 nan 0.000 0.525 81 S N 0.275 115.850 115.700 -0.208 0.000 2.642 81 S HA 0.526 4.997 4.470 0.002 0.000 0.308 81 S C 0.984 175.531 174.600 -0.089 0.000 1.255 81 S CA 1.837 59.980 58.200 -0.096 0.000 1.057 81 S CB 0.280 63.425 63.200 -0.092 0.000 0.785 81 S HN 2.319 nan 8.310 nan 0.000 0.500 82 G N 3.159 111.939 108.800 -0.034 0.000 2.359 82 G HA2 0.226 4.187 3.960 0.002 0.000 0.303 82 G HA3 0.226 4.187 3.960 0.002 0.000 0.303 82 G C -0.516 174.380 174.900 -0.006 0.000 1.293 82 G CA -0.319 44.762 45.100 -0.032 0.000 0.964 82 G HN 1.482 nan 8.290 nan 0.000 0.531 83 S N -0.645 115.045 115.700 -0.016 0.000 2.624 83 S HA 0.636 5.107 4.470 0.002 0.000 0.263 83 S C 0.956 175.550 174.600 -0.011 0.000 1.287 83 S CA 0.574 58.768 58.200 -0.010 0.000 0.990 83 S CB 1.437 64.625 63.200 -0.020 0.000 0.950 83 S HN 2.040 nan 8.310 nan 0.000 0.561 84 S N 0.331 116.024 115.700 -0.013 0.000 2.702 84 S HA 0.028 4.499 4.470 0.002 0.000 0.314 84 S C 0.112 174.678 174.600 -0.056 0.000 1.244 84 S CA 0.040 58.222 58.200 -0.029 0.000 1.058 84 S CB -0.528 62.650 63.200 -0.037 0.000 0.783 84 S HN 0.714 nan 8.310 nan 0.000 0.503 85 R N 3.730 124.186 120.500 -0.074 0.000 2.797 85 R HA 0.188 4.529 4.340 0.002 0.000 0.274 85 R C 0.691 176.852 176.300 -0.231 0.000 1.652 85 R CA -0.360 55.669 56.100 -0.119 0.000 1.175 85 R CB 0.332 30.582 30.300 -0.084 0.000 1.283 85 R HN 0.765 nan 8.270 nan 0.000 0.513 86 E N 0.616 120.571 120.200 -0.407 0.000 2.160 86 E HA -0.220 4.131 4.350 0.002 0.000 0.195 86 E C 0.528 176.319 176.600 -1.349 0.000 0.991 86 E CA 1.404 57.311 56.400 -0.822 0.000 0.810 86 E CB 0.069 29.195 29.700 -0.956 0.000 0.742 86 E HN 0.644 nan 8.360 nan 0.000 0.466 87 H N 0.078 118.476 119.070 -1.121 0.000 2.489 87 H HA -0.069 4.488 4.556 0.002 0.000 0.295 87 H C 1.916 177.037 175.328 -0.344 0.000 1.082 87 H CA 1.163 56.717 56.048 -0.823 0.000 1.295 87 H CB -0.123 29.274 29.762 -0.608 0.000 1.380 87 H HN 0.203 nan 8.280 nan 0.000 0.548 88 A N 1.103 123.850 122.820 -0.121 0.000 1.841 88 A HA -0.075 4.246 4.320 0.002 0.000 0.214 88 A C -0.090 177.592 177.584 0.164 0.000 1.195 88 A CA 1.270 53.336 52.037 0.050 0.000 0.611 88 A CB -1.293 17.787 19.000 0.133 0.000 0.835 88 A HN 0.297 nan 8.150 nan 0.000 0.443 89 P HA -0.171 nan 4.420 nan 0.000 0.215 89 P C 1.006 178.455 177.300 0.249 0.000 1.153 89 P CA 1.256 64.419 63.100 0.105 0.000 0.853 89 P CB -0.235 31.402 31.700 -0.105 0.000 0.788 90 W N 0.251 121.546 121.300 -0.007 0.000 2.335 90 W HA -0.050 4.611 4.660 0.002 0.000 0.311 90 W C 2.633 179.232 176.519 0.133 0.000 1.213 90 W CA 0.926 58.290 57.345 0.031 0.000 1.274 90 W CB -2.040 27.377 29.460 -0.071 0.000 1.148 90 W HN -0.033 nan 8.180 nan 0.000 0.498 91 A N -0.029 123.007 122.820 0.360 0.000 1.902 91 A HA -0.141 4.180 4.320 0.002 0.000 0.217 91 A C 2.185 179.901 177.584 0.220 0.000 1.181 91 A CA 1.693 53.910 52.037 0.300 0.000 0.623 91 A CB -1.021 18.091 19.000 0.187 0.000 0.818 91 A HN 0.245 nan 8.150 nan 0.000 0.443 92 L N -0.086 121.244 121.223 0.179 0.000 1.994 92 L HA -0.187 4.154 4.340 0.002 0.000 0.208 92 L C 2.751 179.758 176.870 0.228 0.000 1.071 92 L CA 1.718 56.668 54.840 0.184 0.000 0.745 92 L CB -0.684 41.506 42.059 0.219 0.000 0.892 92 L HN 0.451 nan 8.230 nan 0.000 0.431 93 V N -3.309 116.727 119.914 0.204 0.000 2.358 93 V HA -0.210 3.911 4.120 0.002 0.000 0.246 93 V C 1.901 178.084 176.094 0.148 0.000 1.047 93 V CA 1.878 64.272 62.300 0.155 0.000 1.035 93 V CB -0.740 31.155 31.823 0.120 0.000 0.658 93 V HN 0.321 nan 8.190 nan 0.000 0.452 94 D N -0.458 120.051 120.400 0.182 0.000 2.178 94 D HA -0.158 4.483 4.640 0.002 0.000 0.201 94 D C 1.896 178.286 176.300 0.151 0.000 0.980 94 D CA 1.819 55.905 54.000 0.144 0.000 0.842 94 D CB -0.418 40.492 40.800 0.183 0.000 0.948 94 D HN 0.688 nan 8.370 nan 0.000 0.472 95 Y N 0.284 120.633 120.300 0.082 0.000 2.352 95 Y HA 0.027 4.578 4.550 0.002 0.000 0.292 95 Y C 1.577 177.517 175.900 0.067 0.000 1.136 95 Y CA 1.695 59.840 58.100 0.075 0.000 1.227 95 Y CB 0.264 38.784 38.460 0.101 0.000 0.991 95 Y HN 0.080 nan 8.280 nan 0.000 0.545 96 G N -0.474 108.406 108.800 0.133 0.000 2.183 96 G HA2 -0.159 3.802 3.960 0.002 0.000 0.168 96 G HA3 -0.159 3.802 3.960 0.002 0.000 0.168 96 G C -0.333 174.642 174.900 0.125 0.000 1.008 96 G CA -0.076 45.055 45.100 0.051 0.000 0.677 96 G HN 0.102 nan 8.290 nan 0.000 0.498 97 I N 1.497 122.197 120.570 0.218 0.000 2.452 97 I HA 0.342 4.513 4.170 0.002 0.000 0.287 97 I C 1.398 177.565 176.117 0.083 0.000 1.079 97 I CA -0.142 61.263 61.300 0.175 0.000 1.387 97 I CB 1.068 39.197 38.000 0.216 0.000 1.404 97 I HN 0.057 nan 8.210 nan 0.000 0.522 98 R N 4.119 124.626 120.500 0.012 0.000 2.254 98 R HA 0.427 4.768 4.340 0.002 0.000 0.193 98 R C 0.158 176.521 176.300 0.105 0.000 0.929 98 R CA 0.232 56.322 56.100 -0.015 0.000 1.038 98 R CB 0.596 30.672 30.300 -0.372 0.000 1.009 98 R HN 0.691 nan 8.270 nan 0.000 0.512 99 A N 0.833 123.696 122.820 0.072 0.000 2.574 99 A HA 0.694 5.015 4.320 0.002 0.000 0.297 99 A C -1.174 176.393 177.584 -0.027 0.000 1.062 99 A CA -0.618 51.419 52.037 -0.000 0.000 0.686 99 A CB 1.476 20.508 19.000 0.053 0.000 1.285 99 A HN 0.065 nan 8.150 nan 0.000 0.403 100 I N 1.793 122.317 120.570 -0.076 0.000 2.465 100 I HA 0.438 4.609 4.170 0.002 0.000 0.291 100 I C -0.838 175.284 176.117 0.008 0.000 1.014 100 I CA -0.381 60.879 61.300 -0.066 0.000 1.093 100 I CB 1.969 39.913 38.000 -0.094 0.000 1.267 100 I HN 0.506 nan 8.210 nan 0.000 0.431 101 I N 5.585 126.108 120.570 -0.078 0.000 2.339 101 I HA 0.746 4.917 4.170 0.002 0.000 0.290 101 I C 0.094 176.129 176.117 -0.137 0.000 0.994 101 I CA -0.079 61.166 61.300 -0.092 0.000 1.191 101 I CB 1.490 39.385 38.000 -0.176 0.000 1.343 101 I HN 0.704 nan 8.210 nan 0.000 0.458 102 A N 7.438 130.167 122.820 -0.153 0.000 2.602 102 A HA 0.732 5.053 4.320 0.002 0.000 0.290 102 A C -2.526 174.939 177.584 -0.197 0.000 1.114 102 A CA -1.065 50.802 52.037 -0.285 0.000 0.683 102 A CB 1.282 19.878 19.000 -0.674 0.000 1.281 102 A HN 0.426 nan 8.150 nan 0.000 0.416 103 P HA 0.065 nan 4.420 nan 0.000 0.222 103 P C 0.356 177.617 177.300 -0.066 0.000 1.153 103 P CA 1.578 64.637 63.100 -0.069 0.000 0.798 103 P CB 0.173 31.845 31.700 -0.047 0.000 0.796 104 S N -2.398 113.194 115.700 -0.180 0.000 2.588 104 S HA 0.670 5.141 4.470 0.002 0.000 0.269 104 S C -1.430 172.971 174.600 -0.331 0.000 1.157 104 S CA -0.830 57.312 58.200 -0.096 0.000 0.824 104 S CB 0.801 64.000 63.200 -0.001 0.000 1.126 104 S HN -0.161 nan 8.310 nan 0.000 0.464 105 F N 0.552 120.581 119.950 0.130 0.000 2.578 105 F HA 0.764 5.292 4.527 0.002 0.000 0.311 105 F C 0.561 176.459 175.800 0.164 0.000 1.094 105 F CA -0.630 57.489 58.000 0.197 0.000 0.923 105 F CB 2.043 41.197 39.000 0.256 0.000 1.230 105 F HN 1.005 nan 8.300 nan 0.000 0.450 106 A N 2.025 125.045 122.820 0.333 0.000 2.546 106 A HA 0.107 4.428 4.320 0.002 0.000 0.243 106 A C 0.962 178.706 177.584 0.267 0.000 1.063 106 A CA -0.211 51.962 52.037 0.228 0.000 0.757 106 A CB -0.019 19.074 19.000 0.155 0.000 0.991 106 A HN 0.832 nan 8.150 nan 0.000 0.503 107 D N 2.164 122.670 120.400 0.176 0.000 2.116 107 D HA -0.192 4.449 4.640 0.002 0.000 0.193 107 D C 1.706 178.078 176.300 0.119 0.000 0.998 107 D CA 1.817 55.901 54.000 0.140 0.000 0.836 107 D CB -0.211 40.648 40.800 0.098 0.000 0.951 107 D HN 0.689 nan 8.370 nan 0.000 0.449 108 I N -0.028 120.612 120.570 0.117 0.000 2.202 108 I HA -0.235 3.936 4.170 0.002 0.000 0.242 108 I C 2.287 178.457 176.117 0.088 0.000 1.091 108 I CA 0.681 62.030 61.300 0.082 0.000 1.368 108 I CB -0.231 37.809 38.000 0.067 0.000 1.058 108 I HN -0.093 nan 8.210 nan 0.000 0.410 109 F N 2.019 121.983 119.950 0.023 0.000 2.134 109 F HA -0.236 4.292 4.527 0.002 0.000 0.299 109 F C 2.524 178.323 175.800 -0.002 0.000 1.097 109 F CA 1.746 59.761 58.000 0.025 0.000 1.264 109 F CB -0.262 38.794 39.000 0.094 0.000 1.001 109 F HN -0.155 nan 8.300 nan 0.000 0.479 110 K N 0.536 120.971 120.400 0.058 0.000 2.044 110 K HA -0.293 4.028 4.320 0.002 0.000 0.210 110 K C 2.199 178.601 176.600 -0.330 0.000 1.049 110 K CA 1.854 58.031 56.287 -0.183 0.000 0.927 110 K CB -0.656 31.822 32.500 -0.038 0.000 0.713 110 K HN 0.426 nan 8.250 nan 0.000 0.443 111 N N 0.353 118.935 118.700 -0.197 0.000 2.142 111 N HA -0.140 4.601 4.740 0.002 0.000 0.186 111 N C 1.372 176.748 175.510 -0.224 0.000 1.023 111 N CA 1.010 53.945 53.050 -0.192 0.000 0.852 111 N CB -0.046 38.419 38.487 -0.038 0.000 0.998 111 N HN 0.244 nan 8.380 nan 0.000 0.424 112 N N 1.185 119.744 118.700 -0.235 0.000 2.166 112 N HA -0.093 4.648 4.740 0.002 0.000 0.186 112 N C 1.661 176.973 175.510 -0.331 0.000 1.019 112 N CA 1.113 54.016 53.050 -0.244 0.000 0.856 112 N CB -0.533 37.805 38.487 -0.247 0.000 0.993 112 N HN 0.296 nan 8.380 nan 0.000 0.426 113 A N 1.247 123.727 122.820 -0.567 0.000 1.873 113 A HA -0.016 4.305 4.320 0.002 0.000 0.215 113 A C 2.389 179.757 177.584 -0.359 0.000 1.186 113 A CA 0.836 52.538 52.037 -0.559 0.000 0.616 113 A CB -0.770 17.699 19.000 -0.885 0.000 0.823 113 A HN 0.194 nan 8.150 nan 0.000 0.442 114 L N -0.520 120.458 121.223 -0.408 0.000 2.083 114 L HA -0.145 4.197 4.340 0.002 0.000 0.209 114 L C 2.770 179.495 176.870 -0.243 0.000 1.083 114 L CA 1.048 55.658 54.840 -0.384 0.000 0.752 114 L CB -0.776 40.889 42.059 -0.657 0.000 0.899 114 L HN 0.502 nan 8.230 nan 0.000 0.433 115 G N -0.606 108.079 108.800 -0.190 0.000 2.479 115 G HA2 -0.237 3.724 3.960 0.002 0.000 0.220 115 G HA3 -0.237 3.724 3.960 0.002 0.000 0.220 115 G C 1.235 176.115 174.900 -0.034 0.000 1.115 115 G CA 0.636 45.696 45.100 -0.067 0.000 0.757 115 G HN 0.402 nan 8.290 nan 0.000 0.560 116 N N 0.100 118.770 118.700 -0.050 0.000 2.214 116 N HA 0.149 4.890 4.740 0.002 0.000 0.214 116 N C 1.411 176.914 175.510 -0.012 0.000 1.132 116 N CA 0.609 53.666 53.050 0.012 0.000 0.856 116 N CB 0.831 39.379 38.487 0.101 0.000 1.020 116 N HN 0.339 nan 8.380 nan 0.000 0.509 117 G N 1.438 110.208 108.800 -0.051 0.000 2.143 117 G HA2 -0.252 3.709 3.960 0.002 0.000 0.249 117 G HA3 -0.252 3.709 3.960 0.002 0.000 0.249 117 G C -0.185 174.699 174.900 -0.028 0.000 0.981 117 G CA -0.149 44.935 45.100 -0.028 0.000 0.665 117 G HN 0.283 nan 8.290 nan 0.000 0.528 118 L N 1.309 122.479 121.223 -0.089 0.000 2.268 118 L HA 0.742 5.083 4.340 0.002 0.000 0.289 118 L C 0.345 177.079 176.870 -0.227 0.000 1.064 118 L CA -1.372 53.406 54.840 -0.104 0.000 0.824 118 L CB 0.776 42.778 42.059 -0.096 0.000 1.202 118 L HN 0.205 nan 8.230 nan 0.000 0.433 119 L N 5.549 126.603 121.223 -0.281 0.000 2.418 119 L HA 0.361 4.702 4.340 0.002 0.000 0.274 119 L C 0.256 176.870 176.870 -0.428 0.000 1.135 119 L CA 0.420 54.987 54.840 -0.456 0.000 0.870 119 L CB 0.577 42.121 42.059 -0.858 0.000 1.154 119 L HN 0.829 nan 8.230 nan 0.000 0.462 120 T N 3.830 118.088 114.554 -0.493 0.000 2.770 120 T HA 0.577 4.928 4.350 0.002 0.000 0.297 120 T C -0.025 174.403 174.700 -0.452 0.000 0.997 120 T CA -0.441 61.249 62.100 -0.682 0.000 0.949 120 T CB 0.063 68.261 68.868 -1.117 0.000 0.941 120 T HN 0.450 nan 8.240 nan 0.000 0.457 121 I N 3.171 123.576 120.570 -0.275 0.000 2.328 121 I HA 0.281 4.452 4.170 0.002 0.000 0.287 121 I C 0.380 176.541 176.117 0.073 0.000 1.012 121 I CA -0.622 60.485 61.300 -0.321 0.000 1.195 121 I CB 1.215 38.843 38.000 -0.620 0.000 1.350 121 I HN 0.633 nan 8.210 nan 0.000 0.464 122 E N 7.135 127.429 120.200 0.157 0.000 2.167 122 E HA 0.507 4.858 4.350 0.002 0.000 0.284 122 E C -0.904 175.771 176.600 0.124 0.000 1.016 122 E CA -0.383 56.140 56.400 0.206 0.000 0.817 122 E CB 1.488 31.331 29.700 0.238 0.000 1.080 122 E HN 0.457 nan 8.360 nan 0.000 0.397 123 L N 1.794 123.053 121.223 0.059 0.000 2.319 123 L HA 0.593 4.934 4.340 0.002 0.000 0.267 123 L C 0.227 177.125 176.870 0.047 0.000 1.011 123 L CA -1.230 53.643 54.840 0.054 0.000 0.818 123 L CB 1.658 43.698 42.059 -0.032 0.000 1.316 123 L HN 0.535 nan 8.230 nan 0.000 0.432 124 A N 1.160 124.022 122.820 0.071 0.000 2.483 124 A HA 0.038 4.359 4.320 0.002 0.000 0.238 124 A C 1.189 178.788 177.584 0.024 0.000 1.070 124 A CA 0.070 52.139 52.037 0.052 0.000 0.770 124 A CB 0.174 19.216 19.000 0.069 0.000 1.008 124 A HN 0.915 nan 8.150 nan 0.000 0.497 125 K N 0.939 121.339 120.400 0.000 0.000 2.074 125 K HA -0.233 4.088 4.320 0.002 0.000 0.209 125 K C 1.405 177.992 176.600 -0.022 0.000 1.048 125 K CA 2.224 58.491 56.287 -0.032 0.000 0.926 125 K CB -0.171 32.290 32.500 -0.065 0.000 0.713 125 K HN 0.901 nan 8.250 nan 0.000 0.444 126 D N 0.368 120.771 120.400 0.005 0.000 2.133 126 D HA -0.243 4.398 4.640 0.002 0.000 0.195 126 D C 1.393 177.734 176.300 0.069 0.000 0.997 126 D CA 1.530 55.549 54.000 0.031 0.000 0.840 126 D CB -0.393 40.434 40.800 0.046 0.000 0.947 126 D HN 0.490 nan 8.370 nan 0.000 0.452 127 E N 0.409 120.663 120.200 0.091 0.000 2.072 127 E HA -0.067 4.284 4.350 0.002 0.000 0.190 127 E C 2.531 179.096 176.600 -0.059 0.000 0.982 127 E CA 0.490 56.966 56.400 0.127 0.000 0.803 127 E CB 0.119 29.936 29.700 0.195 0.000 0.755 127 E HN 0.117 nan 8.360 nan 0.000 0.453 128 V N 1.342 121.221 119.914 -0.059 0.000 2.332 128 V HA -0.242 3.879 4.120 0.002 0.000 0.248 128 V C 2.208 178.317 176.094 0.024 0.000 1.055 128 V CA 1.208 63.476 62.300 -0.053 0.000 1.038 128 V CB -0.338 31.488 31.823 0.007 0.000 0.651 128 V HN 0.223 nan 8.190 nan 0.000 0.450 129 L N 0.018 121.261 121.223 0.035 0.000 2.056 129 L HA -0.117 4.224 4.340 0.002 0.000 0.207 129 L C 2.484 179.399 176.870 0.076 0.000 1.078 129 L CA 2.072 56.944 54.840 0.054 0.000 0.749 129 L CB -0.933 41.119 42.059 -0.011 0.000 0.901 129 L HN 0.510 nan 8.230 nan 0.000 0.433 130 E N -0.344 119.906 120.200 0.084 0.000 2.051 130 E HA -0.234 4.117 4.350 0.002 0.000 0.192 130 E C 2.355 179.051 176.600 0.159 0.000 0.991 130 E CA 1.461 57.940 56.400 0.132 0.000 0.799 130 E CB -0.172 29.646 29.700 0.196 0.000 0.748 130 E HN 0.474 nan 8.360 nan 0.000 0.449 131 I N 0.567 121.195 120.570 0.096 0.000 2.118 131 I HA -0.324 3.847 4.170 0.002 0.000 0.241 131 I C 2.471 178.648 176.117 0.101 0.000 1.070 131 I CA 1.130 62.481 61.300 0.086 0.000 1.327 131 I CB -0.274 37.622 38.000 -0.174 0.000 1.034 131 I HN 0.100 nan 8.210 nan 0.000 0.405 132 V N 0.801 120.742 119.914 0.044 0.000 2.287 132 V HA -0.374 3.747 4.120 0.002 0.000 0.248 132 V C 2.203 178.347 176.094 0.084 0.000 1.053 132 V CA 2.507 64.827 62.300 0.033 0.000 1.027 132 V CB -0.713 31.142 31.823 0.053 0.000 0.646 132 V HN 0.533 nan 8.190 nan 0.000 0.447 133 D N -0.228 120.236 120.400 0.106 0.000 2.104 133 D HA -0.248 4.394 4.640 0.002 0.000 0.194 133 D C 2.110 178.488 176.300 0.130 0.000 0.994 133 D CA 1.686 55.747 54.000 0.101 0.000 0.830 133 D CB -0.104 40.748 40.800 0.088 0.000 0.959 133 D HN 0.484 nan 8.370 nan 0.000 0.452 134 E N -0.555 119.757 120.200 0.187 0.000 2.106 134 E HA -0.125 4.226 4.350 0.002 0.000 0.192 134 E C 1.936 178.723 176.600 0.310 0.000 0.984 134 E CA 0.623 57.152 56.400 0.215 0.000 0.806 134 E CB -0.495 29.347 29.700 0.235 0.000 0.750 134 E HN 0.333 nan 8.360 nan 0.000 0.458 135 L N 0.895 122.350 121.223 0.386 0.000 2.046 135 L HA -0.099 4.242 4.340 0.002 0.000 0.208 135 L C 1.882 178.900 176.870 0.247 0.000 1.077 135 L CA 1.878 56.924 54.840 0.343 0.000 0.747 135 L CB -0.385 41.727 42.059 0.087 0.000 0.896 135 L HN 0.042 nan 8.230 nan 0.000 0.432 136 K N -0.601 119.908 120.400 0.182 0.000 2.025 136 K HA -0.167 4.154 4.320 0.002 0.000 0.207 136 K C 2.070 178.739 176.600 0.115 0.000 1.049 136 K CA 1.538 57.921 56.287 0.160 0.000 0.933 136 K CB -0.146 32.413 32.500 0.098 0.000 0.714 136 K HN 0.308 nan 8.250 nan 0.000 0.438 137 K N 0.725 121.186 120.400 0.102 0.000 2.211 137 K HA -0.025 4.296 4.320 0.002 0.000 0.203 137 K C 1.179 177.815 176.600 0.059 0.000 1.050 137 K CA 0.339 56.667 56.287 0.068 0.000 0.945 137 K CB 0.041 32.575 32.500 0.058 0.000 0.732 137 K HN -0.055 nan 8.250 nan 0.000 0.451 138 S N 0.369 116.126 115.700 0.095 0.000 2.565 138 S HA 0.023 4.494 4.470 0.002 0.000 0.274 138 S C 0.878 175.503 174.600 0.041 0.000 1.309 138 S CA -0.507 57.738 58.200 0.075 0.000 1.043 138 S CB 1.627 64.907 63.200 0.133 0.000 0.939 138 S HN 0.194 nan 8.310 nan 0.000 0.504 139 Q N 1.793 121.602 119.800 0.015 0.000 2.123 139 Q HA -0.031 4.310 4.340 0.002 0.000 0.199 139 Q C -0.051 175.948 176.000 -0.003 0.000 0.966 139 Q CA 1.164 56.960 55.803 -0.013 0.000 0.845 139 Q CB 0.124 28.854 28.738 -0.014 0.000 0.907 139 Q HN 0.729 nan 8.270 nan 0.000 0.439 140 D N -0.175 120.248 120.400 0.039 0.000 2.313 140 D HA 0.038 4.679 4.640 0.002 0.000 0.239 140 D C -0.141 176.252 176.300 0.155 0.000 1.142 140 D CA -0.074 53.967 54.000 0.068 0.000 0.847 140 D CB 0.968 41.808 40.800 0.066 0.000 1.082 140 D HN -0.051 nan 8.370 nan 0.000 0.480 141 K N 2.512 122.979 120.400 0.111 0.000 2.374 141 K HA 0.131 4.452 4.320 0.002 0.000 0.196 141 K C 0.116 176.792 176.600 0.127 0.000 1.023 141 K CA -0.255 56.114 56.287 0.137 0.000 1.103 141 K CB 0.010 32.546 32.500 0.060 0.000 0.848 141 K HN 0.403 nan 8.250 nan 0.000 0.528 142 N N 1.545 120.335 118.700 0.151 0.000 2.497 142 N HA 0.124 4.865 4.740 0.002 0.000 0.268 142 N C -0.174 175.435 175.510 0.165 0.000 1.171 142 N CA 0.327 53.444 53.050 0.112 0.000 0.948 142 N CB 0.990 39.530 38.487 0.088 0.000 1.069 142 N HN 0.020 nan 8.380 nan 0.000 0.460 143 I N 0.895 121.501 120.570 0.060 0.000 2.530 143 I HA 0.246 4.417 4.170 0.002 0.000 0.297 143 I C 0.308 176.509 176.117 0.141 0.000 1.011 143 I CA -0.673 60.681 61.300 0.090 0.000 1.107 143 I CB 2.152 40.090 38.000 -0.103 0.000 1.285 143 I HN 0.354 nan 8.210 nan 0.000 0.436 144 E N 5.662 126.013 120.200 0.252 0.000 2.195 144 E HA 0.669 5.020 4.350 0.002 0.000 0.271 144 E C -1.485 175.374 176.600 0.432 0.000 0.923 144 E CA -0.618 55.939 56.400 0.262 0.000 0.790 144 E CB 1.872 31.689 29.700 0.195 0.000 1.155 144 E HN 0.416 nan 8.360 nan 0.000 0.402 145 I N 2.542 123.354 120.570 0.404 0.000 2.499 145 I HA 0.207 4.378 4.170 0.002 0.000 0.288 145 I C -0.624 175.821 176.117 0.547 0.000 1.048 145 I CA -0.627 60.974 61.300 0.501 0.000 1.062 145 I CB 2.164 40.464 38.000 0.500 0.000 1.238 145 I HN 0.296 nan 8.210 nan 0.000 0.426 146 S N 5.357 121.412 115.700 0.592 0.000 2.474 146 S HA 0.344 4.815 4.470 0.002 0.000 0.321 146 S C 0.359 175.233 174.600 0.457 0.000 1.080 146 S CA -0.557 57.934 58.200 0.485 0.000 1.106 146 S CB 1.061 64.537 63.200 0.461 0.000 0.984 146 S HN 0.602 nan 8.310 nan 0.000 0.464 147 L N 6.405 127.900 121.223 0.453 0.000 2.418 147 L HA 0.338 4.679 4.340 0.002 0.000 0.218 147 L C 1.518 178.485 176.870 0.162 0.000 1.125 147 L CA 1.261 56.298 54.840 0.327 0.000 0.835 147 L CB -0.454 41.788 42.059 0.305 0.000 0.953 147 L HN 0.802 nan 8.230 nan 0.000 0.454 148 L N -0.742 120.582 121.223 0.168 0.000 2.027 148 L HA -0.163 4.178 4.340 0.002 0.000 0.206 148 L C 2.083 178.989 176.870 0.059 0.000 1.074 148 L CA 1.530 56.430 54.840 0.099 0.000 0.745 148 L CB -0.335 41.787 42.059 0.104 0.000 0.898 148 L HN 0.300 nan 8.230 nan 0.000 0.433 149 E N -0.305 119.953 120.200 0.095 0.000 2.474 149 E HA -0.024 4.327 4.350 0.002 0.000 0.194 149 E C -0.176 176.382 176.600 -0.070 0.000 1.041 149 E CA -0.155 56.279 56.400 0.057 0.000 0.874 149 E CB 0.325 30.126 29.700 0.168 0.000 0.914 149 E HN 0.213 nan 8.360 nan 0.000 0.498 150 K N 1.187 121.482 120.400 -0.175 0.000 3.278 150 K HA -0.231 4.090 4.320 0.002 0.000 0.270 150 K C -0.569 175.725 176.600 -0.510 0.000 0.955 150 K CA 0.552 56.397 56.287 -0.737 0.000 0.723 150 K CB -1.098 30.867 32.500 -0.891 0.000 1.382 150 K HN 0.133 nan 8.250 nan 0.000 0.461 151 R N -0.384 120.138 120.500 0.036 0.000 2.837 151 R HA 0.612 4.953 4.340 0.002 0.000 0.271 151 R C -0.724 175.663 176.300 0.144 0.000 0.993 151 R CA -1.073 55.045 56.100 0.030 0.000 0.931 151 R CB 2.219 32.329 30.300 -0.317 0.000 1.206 151 R HN -0.046 nan 8.270 nan 0.000 0.474 152 V N 2.609 122.524 119.914 0.001 0.000 2.487 152 V HA 0.477 4.598 4.120 0.002 0.000 0.298 152 V C -1.142 174.949 176.094 -0.004 0.000 1.028 152 V CA -0.662 61.698 62.300 0.101 0.000 0.860 152 V CB 1.439 33.359 31.823 0.161 0.000 0.991 152 V HN 0.529 nan 8.190 nan 0.000 0.427 153 F N 5.438 125.578 119.950 0.316 0.000 2.427 153 F HA 0.612 5.140 4.527 0.001 0.000 0.348 153 F C -0.538 175.489 175.800 0.378 0.000 1.125 153 F CA -0.531 57.645 58.000 0.294 0.000 0.989 153 F CB 1.520 40.636 39.000 0.193 0.000 1.165 153 F HN 0.408 nan 8.300 nan 0.000 0.442 154 F N 6.098 126.259 119.950 0.351 0.000 2.553 154 F HA 0.534 5.062 4.527 0.002 0.000 0.335 154 F C 0.081 176.008 175.800 0.212 0.000 1.148 154 F CA -1.162 56.995 58.000 0.261 0.000 0.963 154 F CB 0.258 39.410 39.000 0.254 0.000 1.217 154 F HN 0.473 nan 8.300 nan 0.000 0.441 155 K N 2.851 123.245 120.400 -0.010 0.000 2.443 155 K HA -0.276 4.045 4.320 0.002 0.000 0.175 155 K C 0.171 176.783 176.600 0.020 0.000 1.379 155 K CA 1.732 57.940 56.287 -0.131 0.000 0.413 155 K CB -1.115 31.169 32.500 -0.360 0.000 0.695 155 K HN 0.587 nan 8.250 nan 0.000 0.754 156 D N 1.941 122.334 120.400 -0.011 0.000 2.349 156 D HA 0.116 4.757 4.640 0.002 0.000 0.214 156 D C -0.147 176.167 176.300 0.024 0.000 1.063 156 D CA 0.476 54.493 54.000 0.027 0.000 0.847 156 D CB 0.209 41.007 40.800 -0.004 0.000 0.933 156 D HN 0.148 nan 8.370 nan 0.000 0.513 157 K N 0.545 120.957 120.400 0.021 0.000 2.143 157 K HA 0.547 4.868 4.320 0.002 0.000 0.272 157 K C -0.144 176.373 176.600 -0.139 0.000 1.001 157 K CA -0.376 55.851 56.287 -0.100 0.000 0.915 157 K CB 2.141 34.586 32.500 -0.093 0.000 1.047 157 K HN -0.089 nan 8.250 nan 0.000 0.458 158 I N 3.068 123.385 120.570 -0.422 0.000 2.498 158 I HA 0.383 4.554 4.170 0.002 0.000 0.290 158 I C -0.944 174.812 176.117 -0.601 0.000 1.032 158 I CA -0.834 60.242 61.300 -0.374 0.000 1.073 158 I CB 1.085 38.935 38.000 -0.250 0.000 1.251 158 I HN 0.401 nan 8.210 nan 0.000 0.426 159 F N 2.677 122.571 119.950 -0.093 0.000 2.546 159 F HA 0.548 5.076 4.527 0.001 0.000 0.320 159 F C 0.338 176.136 175.800 -0.004 0.000 1.076 159 F CA -0.654 57.338 58.000 -0.013 0.000 0.928 159 F CB 2.096 41.118 39.000 0.036 0.000 1.189 159 F HN 0.270 nan 8.300 nan 0.000 0.465 160 S N 2.125 117.941 115.700 0.192 0.000 2.593 160 S HA 0.805 5.276 4.470 0.002 0.000 0.297 160 S C -1.058 173.688 174.600 0.244 0.000 1.112 160 S CA -0.660 57.616 58.200 0.126 0.000 1.043 160 S CB 1.428 64.635 63.200 0.012 0.000 1.054 160 S HN 0.514 nan 8.310 nan 0.000 0.516 161 F N -1.031 118.944 119.950 0.041 0.000 2.643 161 F HA 0.716 5.244 4.527 0.002 0.000 0.314 161 F C -1.031 174.788 175.800 0.032 0.000 1.096 161 F CA -1.123 56.902 58.000 0.042 0.000 0.953 161 F CB 0.913 39.934 39.000 0.036 0.000 1.345 161 F HN 0.261 nan 8.300 nan 0.000 0.468 162 D N 1.356 121.854 120.400 0.163 0.000 2.277 162 D HA 0.680 5.321 4.640 0.002 0.000 0.250 162 D C -1.393 175.001 176.300 0.157 0.000 1.032 162 D CA -0.037 54.004 54.000 0.068 0.000 0.947 162 D CB 2.266 43.120 40.800 0.089 0.000 1.159 162 D HN 0.642 nan 8.370 nan 0.000 0.460 163 L N 1.319 122.588 121.223 0.077 0.000 2.611 163 L HA 0.145 4.486 4.340 0.002 0.000 0.260 163 L C -1.084 175.841 176.870 0.092 0.000 0.924 163 L CA -0.652 54.258 54.840 0.117 0.000 0.901 163 L CB 2.092 44.238 42.059 0.144 0.000 1.369 163 L HN 0.281 nan 8.230 nan 0.000 0.415 164 D N 2.350 122.828 120.400 0.131 0.000 2.648 164 D HA -0.093 4.548 4.640 0.002 0.000 0.229 164 D C 0.616 176.966 176.300 0.084 0.000 1.119 164 D CA 0.613 54.678 54.000 0.108 0.000 0.850 164 D CB 0.884 41.772 40.800 0.148 0.000 1.169 164 D HN 0.570 nan 8.370 nan 0.000 0.489 165 D N 2.818 123.257 120.400 0.065 0.000 2.149 165 D HA -0.186 4.455 4.640 0.002 0.000 0.198 165 D C 1.432 177.782 176.300 0.082 0.000 0.990 165 D CA 0.771 54.808 54.000 0.061 0.000 0.839 165 D CB -0.211 40.622 40.800 0.056 0.000 0.948 165 D HN 0.529 nan 8.370 nan 0.000 0.460 166 F N 1.515 121.416 119.950 -0.081 0.000 2.113 166 F HA -0.174 4.354 4.527 0.001 0.000 0.297 166 F C 2.379 178.130 175.800 -0.081 0.000 1.103 166 F CA 1.454 59.386 58.000 -0.113 0.000 1.248 166 F CB -0.379 38.503 39.000 -0.198 0.000 0.999 166 F HN 0.007 nan 8.300 nan 0.000 0.475 167 H N 0.291 119.272 119.070 -0.148 0.000 2.387 167 H HA -0.140 4.417 4.556 0.002 0.000 0.299 167 H C 2.443 177.652 175.328 -0.198 0.000 1.099 167 H CA 1.822 57.724 56.048 -0.243 0.000 1.315 167 H CB -0.591 29.114 29.762 -0.095 0.000 1.380 167 H HN 0.315 nan 8.280 nan 0.000 0.513 168 R N 0.308 120.819 120.500 0.018 0.000 2.066 168 R HA -0.101 4.240 4.340 0.002 0.000 0.232 168 R C 2.268 178.554 176.300 -0.024 0.000 1.131 168 R CA 1.277 57.381 56.100 0.006 0.000 0.955 168 R CB -0.344 29.970 30.300 0.025 0.000 0.851 168 R HN 0.142 nan 8.270 nan 0.000 0.432 169 I N 0.773 121.313 120.570 -0.050 0.000 2.315 169 I HA -0.247 3.924 4.170 0.002 0.000 0.248 169 I C 1.858 177.924 176.117 -0.086 0.000 1.117 169 I CA 1.045 62.320 61.300 -0.042 0.000 1.404 169 I CB -0.275 37.720 38.000 -0.008 0.000 1.071 169 I HN 0.350 nan 8.210 nan 0.000 0.419 170 C N -0.143 119.032 119.300 -0.207 0.000 2.398 170 C HA -0.188 4.273 4.460 0.002 0.000 0.276 170 C C 2.652 177.590 174.990 -0.087 0.000 1.222 170 C CA 0.764 59.661 59.018 -0.201 0.000 1.746 170 C CB -1.334 26.191 27.740 -0.359 0.000 2.039 170 C HN 0.467 nan 8.230 nan 0.000 0.470 171 L N 0.205 121.392 121.223 -0.060 0.000 2.056 171 L HA -0.079 4.262 4.340 0.002 0.000 0.207 171 L C 2.435 179.342 176.870 0.062 0.000 1.078 171 L CA 1.610 56.454 54.840 0.006 0.000 0.749 171 L CB -0.853 41.201 42.059 -0.007 0.000 0.901 171 L HN 0.332 nan 8.230 nan 0.000 0.433 172 L N -0.916 120.339 121.223 0.054 0.000 2.083 172 L HA -0.181 4.160 4.340 0.002 0.000 0.209 172 L C 2.029 178.929 176.870 0.049 0.000 1.083 172 L CA 1.094 55.979 54.840 0.074 0.000 0.752 172 L CB -0.431 41.665 42.059 0.061 0.000 0.899 172 L HN 0.306 nan 8.230 nan 0.000 0.433 173 E N -0.128 120.085 120.200 0.022 0.000 2.474 173 E HA 0.103 4.454 4.350 0.002 0.000 0.195 173 E C 1.077 177.683 176.600 0.010 0.000 1.039 173 E CA 0.631 57.040 56.400 0.016 0.000 0.881 173 E CB 0.511 30.216 29.700 0.009 0.000 0.970 173 E HN 0.409 nan 8.360 nan 0.000 0.486 174 G N 2.241 111.047 108.800 0.010 0.000 2.350 174 G HA2 -0.280 3.681 3.960 0.002 0.000 0.298 174 G HA3 -0.280 3.681 3.960 0.002 0.000 0.298 174 G C -0.027 174.869 174.900 -0.007 0.000 1.037 174 G CA 0.225 45.328 45.100 0.005 0.000 1.074 174 G HN 0.171 nan 8.290 nan 0.000 0.511 175 L N -0.520 120.689 121.223 -0.023 0.000 2.282 175 L HA 0.389 4.730 4.340 0.002 0.000 0.288 175 L C 0.458 177.311 176.870 -0.028 0.000 1.033 175 L CA -0.745 54.082 54.840 -0.022 0.000 0.807 175 L CB 1.484 43.526 42.059 -0.029 0.000 1.209 175 L HN 0.066 nan 8.230 nan 0.000 0.423 176 D N 1.417 121.817 120.400 -0.001 0.000 2.856 176 D HA 0.033 4.674 4.640 0.002 0.000 0.242 176 D C 0.268 176.589 176.300 0.036 0.000 1.226 176 D CA 0.280 54.286 54.000 0.010 0.000 0.855 176 D CB 0.076 40.885 40.800 0.015 0.000 1.065 176 D HN 0.404 nan 8.370 nan 0.000 0.462 177 N N -0.146 118.579 118.700 0.042 0.000 2.234 177 N HA 0.203 4.944 4.740 0.002 0.000 0.227 177 N C -0.008 175.636 175.510 0.223 0.000 1.151 177 N CA -0.103 53.028 53.050 0.135 0.000 0.865 177 N CB 0.777 39.392 38.487 0.213 0.000 1.066 177 N HN 0.259 nan 8.380 nan 0.000 0.515 178 I N 0.000 120.659 120.570 0.149 0.000 2.984 178 I HA 0.000 4.171 4.170 0.002 0.000 0.288 178 I CA 0.000 61.431 61.300 0.219 0.000 1.566 178 I CB 0.000 38.100 38.000 0.167 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494