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 1nvw_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N 1.695 116.209 114.554 -0.066 0.000 2.868 2 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 2 T C -0.480 174.055 174.700 -0.274 0.000 1.028 2 T CA -0.255 61.725 62.100 -0.200 0.000 1.059 2 T CB 1.298 69.989 68.868 -0.295 0.000 0.991 2 T HN 0.687 nan 8.240 nan 0.000 0.531 3 E N 0.663 120.637 120.200 -0.377 0.000 2.187 3 E HA 0.400 4.749 4.350 -0.000 0.000 0.268 3 E C -1.584 174.754 176.600 -0.437 0.000 0.896 3 E CA -0.679 55.558 56.400 -0.271 0.000 0.766 3 E CB 0.814 30.434 29.700 -0.132 0.000 1.142 3 E HN 0.572 nan 8.360 nan 0.000 0.408 4 Y N 2.172 122.477 120.300 0.008 0.000 2.429 4 Y HA 0.372 4.921 4.550 -0.000 0.000 0.342 4 Y C -0.256 175.643 175.900 -0.002 0.000 1.004 4 Y CA -0.898 57.206 58.100 0.007 0.000 1.075 4 Y CB 1.866 40.339 38.460 0.021 0.000 1.214 4 Y HN 0.292 nan 8.280 nan 0.000 0.455 5 K N 4.493 124.963 120.400 0.117 0.000 2.404 5 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 5 K C -1.320 175.255 176.600 -0.041 0.000 1.026 5 K CA -0.222 56.082 56.287 0.028 0.000 0.951 5 K CB 0.704 33.199 32.500 -0.009 0.000 1.203 5 K HN 0.501 nan 8.250 nan 0.000 0.446 6 L N 2.617 123.830 121.223 -0.017 0.000 2.325 6 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 6 L C -0.254 176.534 176.870 -0.136 0.000 1.054 6 L CA -1.320 53.473 54.840 -0.077 0.000 0.804 6 L CB 1.397 43.504 42.059 0.079 0.000 1.200 6 L HN 0.166 nan 8.230 nan 0.000 0.436 7 V N 2.889 122.631 119.914 -0.287 0.000 2.588 7 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 7 V C -0.177 175.854 176.094 -0.105 0.000 1.042 7 V CA -0.675 61.488 62.300 -0.228 0.000 0.877 7 V CB 2.344 33.954 31.823 -0.355 0.000 0.996 7 V HN 0.444 nan 8.190 nan 0.000 0.425 8 V N 5.697 125.573 119.914 -0.064 0.000 2.328 8 V HA 0.592 4.712 4.120 -0.000 0.000 0.278 8 V C 0.041 176.088 176.094 -0.078 0.000 1.021 8 V CA -0.416 61.849 62.300 -0.058 0.000 0.838 8 V CB 1.397 33.205 31.823 -0.025 0.000 0.999 8 V HN 0.763 nan 8.190 nan 0.000 0.447 9 V N 2.207 122.074 119.914 -0.078 0.000 3.046 9 V HA 1.165 5.284 4.120 -0.000 0.000 0.316 9 V C 0.084 175.915 176.094 -0.438 0.000 1.104 9 V CA -0.091 62.097 62.300 -0.187 0.000 1.006 9 V CB 1.700 33.491 31.823 -0.053 0.000 1.058 9 V HN 1.447 nan 8.190 nan 0.000 0.440 10 G N 0.111 108.425 108.800 -0.809 0.000 2.333 10 G HA2 0.591 4.551 3.960 -0.000 0.000 0.330 10 G HA3 0.591 4.551 3.960 -0.000 0.000 0.330 10 G C -0.321 174.461 174.900 -0.198 0.000 1.465 10 G CA -0.139 44.507 45.100 -0.756 0.000 0.996 10 G HN 2.085 nan 8.290 nan 0.000 0.655 11 A N -0.315 122.561 122.820 0.094 0.000 2.586 11 A HA 0.561 4.880 4.320 -0.000 0.000 0.231 11 A C 1.445 179.124 177.584 0.159 0.000 1.055 11 A CA 1.254 53.431 52.037 0.234 0.000 0.756 11 A CB 0.033 19.175 19.000 0.236 0.000 0.988 11 A HN 2.402 nan 8.150 nan 0.000 0.509 12 G N -0.228 108.688 108.800 0.193 0.000 2.380 12 G HA2 0.520 4.479 3.960 -0.000 0.000 0.242 12 G HA3 0.520 4.479 3.960 -0.000 0.000 0.242 12 G C 1.265 176.268 174.900 0.172 0.000 1.298 12 G CA 0.375 45.592 45.100 0.194 0.000 0.878 12 G HN 2.370 nan 8.290 nan 0.000 0.542 13 G N 0.014 108.850 108.800 0.059 0.000 2.217 13 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 13 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 13 G C 1.425 176.290 174.900 -0.058 0.000 0.990 13 G CA 0.918 45.980 45.100 -0.064 0.000 0.627 13 G HN 1.950 nan 8.290 nan 0.000 0.522 14 V N -1.741 118.169 119.914 -0.006 0.000 2.759 14 V HA 0.441 4.561 4.120 -0.000 0.000 0.256 14 V C 2.028 178.090 176.094 -0.053 0.000 1.080 14 V CA 2.118 64.418 62.300 -0.001 0.000 1.101 14 V CB -0.433 31.409 31.823 0.031 0.000 0.698 14 V HN 2.345 nan 8.190 nan 0.000 0.477 15 G N -0.261 108.487 108.800 -0.087 0.000 2.151 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.140 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.140 15 G C 0.541 175.401 174.900 -0.068 0.000 1.020 15 G CA 0.222 45.274 45.100 -0.080 0.000 0.688 15 G HN 0.460 nan 8.290 nan 0.000 0.500 16 K N 0.574 120.932 120.400 -0.071 0.000 2.044 16 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 16 K C 2.541 179.122 176.600 -0.033 0.000 1.049 16 K CA 1.844 58.099 56.287 -0.053 0.000 0.927 16 K CB -0.222 32.246 32.500 -0.053 0.000 0.713 16 K HN 0.330 nan 8.250 nan 0.000 0.443 17 S N 0.698 116.369 115.700 -0.048 0.000 2.371 17 S HA -0.072 4.397 4.470 -0.000 0.000 0.224 17 S C 2.149 176.705 174.600 -0.073 0.000 1.029 17 S CA 0.992 59.162 58.200 -0.050 0.000 0.978 17 S CB -0.154 63.025 63.200 -0.035 0.000 0.833 17 S HN 0.432 nan 8.310 nan 0.000 0.466 18 A N 1.775 124.566 122.820 -0.049 0.000 1.877 18 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 18 A C 2.112 179.706 177.584 0.017 0.000 1.186 18 A CA 1.190 53.233 52.037 0.011 0.000 0.620 18 A CB -0.835 18.248 19.000 0.138 0.000 0.822 18 A HN 0.437 nan 8.150 nan 0.000 0.443 19 L N -0.651 120.581 121.223 0.014 0.000 2.012 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 19 L C 2.832 179.732 176.870 0.051 0.000 1.073 19 L CA 1.925 56.800 54.840 0.058 0.000 0.748 19 L CB -0.970 41.140 42.059 0.085 0.000 0.891 19 L HN 0.392 nan 8.230 nan 0.000 0.431 20 T N -0.098 114.446 114.554 -0.018 0.000 2.777 20 T HA -0.126 4.223 4.350 -0.000 0.000 0.266 20 T C 1.870 176.308 174.700 -0.438 0.000 1.040 20 T CA 1.243 63.182 62.100 -0.268 0.000 1.141 20 T CB -0.177 68.489 68.868 -0.337 0.000 0.868 20 T HN 0.201 nan 8.240 nan 0.000 0.444 21 I N 0.921 121.290 120.570 -0.334 0.000 2.676 21 I HA -0.112 4.058 4.170 -0.000 0.000 0.259 21 I C 2.693 178.732 176.117 -0.129 0.000 1.194 21 I CA 0.799 61.948 61.300 -0.252 0.000 1.473 21 I CB -0.190 37.731 38.000 -0.131 0.000 1.096 21 I HN 0.161 nan 8.210 nan 0.000 0.443 22 Q N 1.131 120.869 119.800 -0.105 0.000 2.083 22 Q HA -0.177 4.162 4.340 -0.000 0.000 0.198 22 Q C 2.028 177.959 176.000 -0.115 0.000 0.969 22 Q CA 1.639 57.406 55.803 -0.059 0.000 0.838 22 Q CB -0.282 28.434 28.738 -0.036 0.000 0.900 22 Q HN 0.439 nan 8.270 nan 0.000 0.436 23 L N -0.413 120.677 121.223 -0.220 0.000 2.027 23 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 23 L C 1.892 178.617 176.870 -0.241 0.000 1.074 23 L CA 1.424 56.072 54.840 -0.318 0.000 0.745 23 L CB -0.364 41.267 42.059 -0.713 0.000 0.898 23 L HN 0.271 nan 8.230 nan 0.000 0.433 24 I N -0.911 119.507 120.570 -0.253 0.000 2.353 24 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 24 I C 1.935 178.018 176.117 -0.056 0.000 1.119 24 I CA 1.338 62.549 61.300 -0.149 0.000 1.417 24 I CB -0.899 37.003 38.000 -0.163 0.000 1.078 24 I HN 0.485 nan 8.210 nan 0.000 0.421 25 Q N -0.569 119.210 119.800 -0.035 0.000 2.185 25 Q HA 0.137 4.477 4.340 -0.000 0.000 0.234 25 Q C -0.368 175.661 176.000 0.048 0.000 0.819 25 Q CA -0.130 55.687 55.803 0.024 0.000 0.961 25 Q CB 0.680 29.460 28.738 0.069 0.000 1.140 25 Q HN 0.321 nan 8.270 nan 0.000 0.492 26 N N 0.930 119.648 118.700 0.029 0.000 2.754 26 N HA -0.202 4.537 4.740 -0.000 0.000 0.248 26 N C -1.146 174.435 175.510 0.118 0.000 1.093 26 N CA 0.982 54.056 53.050 0.041 0.000 0.699 26 N CB -1.247 37.256 38.487 0.026 0.000 1.016 26 N HN 0.415 nan 8.380 nan 0.000 0.552 27 H N -0.420 118.659 119.070 0.015 0.000 2.679 27 H HA 0.534 5.090 4.556 -0.000 0.000 0.360 27 H C -1.394 174.001 175.328 0.110 0.000 1.105 27 H CA -1.035 55.041 56.048 0.045 0.000 1.196 27 H CB 0.657 30.427 29.762 0.013 0.000 1.636 27 H HN 0.133 nan 8.280 nan 0.000 0.531 28 F N 6.474 126.148 119.950 -0.461 0.000 2.361 28 F HA 0.428 4.955 4.527 -0.000 0.000 0.364 28 F C -0.793 174.653 175.800 -0.591 0.000 1.120 28 F CA -1.000 56.749 58.000 -0.418 0.000 1.102 28 F CB 0.651 39.530 39.000 -0.203 0.000 1.183 28 F HN 0.357 nan 8.300 nan 0.000 0.476 29 V N 6.590 125.987 119.914 -0.862 0.000 2.403 29 V HA -0.069 4.051 4.120 -0.000 0.000 0.265 29 V C 0.567 175.978 176.094 -1.139 0.000 1.034 29 V CA 0.309 62.152 62.300 -0.761 0.000 1.036 29 V CB 0.713 32.307 31.823 -0.382 0.000 1.032 29 V HN 0.798 nan 8.190 nan 0.000 0.478 30 D N 2.947 122.820 120.400 -0.878 0.000 2.333 30 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 30 D C 1.061 177.174 176.300 -0.313 0.000 0.984 30 D CA 0.309 53.875 54.000 -0.724 0.000 0.873 30 D CB 0.498 41.061 40.800 -0.396 0.000 0.935 30 D HN 0.738 nan 8.370 nan 0.000 0.521 31 E N -0.534 119.542 120.200 -0.206 0.000 2.254 31 E HA 0.067 4.416 4.350 -0.000 0.000 0.261 31 E C -1.056 175.550 176.600 0.011 0.000 1.051 31 E CA -0.731 55.636 56.400 -0.055 0.000 0.902 31 E CB 0.615 30.304 29.700 -0.018 0.000 1.168 31 E HN 0.019 nan 8.360 nan 0.000 0.423 32 Y N 0.972 121.242 120.300 -0.050 0.000 2.335 32 Y HA 0.318 4.868 4.550 -0.000 0.000 0.339 32 Y C -1.110 174.783 175.900 -0.012 0.000 0.987 32 Y CA -1.333 56.752 58.100 -0.025 0.000 1.140 32 Y CB 0.955 39.414 38.460 -0.002 0.000 1.173 32 Y HN 0.410 nan 8.280 nan 0.000 0.486 33 D N 8.165 128.841 120.400 0.459 0.000 2.336 33 D HA 0.225 4.865 4.640 -0.000 0.000 0.248 33 D C -2.664 173.816 176.300 0.299 0.000 1.326 33 D CA -1.146 53.017 54.000 0.271 0.000 0.973 33 D CB 1.662 42.536 40.800 0.124 0.000 1.255 33 D HN 0.364 nan 8.370 nan 0.000 0.558 34 P HA -0.023 nan 4.420 nan 0.000 0.261 34 P C -0.232 177.162 177.300 0.156 0.000 1.173 34 P CA 0.475 63.757 63.100 0.303 0.000 0.760 34 P CB 0.579 32.391 31.700 0.187 0.000 0.783 35 T N 3.164 117.797 114.554 0.133 0.000 2.882 35 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 35 T C 1.438 176.162 174.700 0.040 0.000 0.992 35 T CA -0.242 61.903 62.100 0.075 0.000 1.076 35 T CB 0.827 69.734 68.868 0.066 0.000 0.961 35 T HN 0.246 nan 8.240 nan 0.000 0.490 36 I N 0.818 121.391 120.570 0.006 0.000 3.136 36 I HA 0.209 4.379 4.170 -0.000 0.000 0.262 36 I C 0.508 176.615 176.117 -0.018 0.000 1.132 36 I CA 0.079 61.354 61.300 -0.041 0.000 1.450 36 I CB 0.487 38.453 38.000 -0.056 0.000 1.315 36 I HN 0.730 nan 8.210 nan 0.000 0.460 37 E N 0.718 120.912 120.200 -0.009 0.000 2.677 37 E HA 0.297 4.647 4.350 -0.000 0.000 0.330 37 E C -1.945 174.640 176.600 -0.024 0.000 0.933 37 E CA -0.683 55.711 56.400 -0.010 0.000 0.797 37 E CB 1.098 30.802 29.700 0.007 0.000 1.326 37 E HN -0.107 nan 8.360 nan 0.000 0.404 38 D N 1.297 121.683 120.400 -0.023 0.000 2.601 38 D HA 0.513 5.153 4.640 -0.000 0.000 0.230 38 D C -1.209 175.021 176.300 -0.117 0.000 1.106 38 D CA -0.610 53.337 54.000 -0.087 0.000 0.873 38 D CB 2.341 43.121 40.800 -0.033 0.000 1.515 38 D HN 0.306 nan 8.370 nan 0.000 0.468 39 S N 0.458 115.965 115.700 -0.322 0.000 2.536 39 S HA 0.712 5.182 4.470 -0.000 0.000 0.287 39 S C -1.803 172.479 174.600 -0.529 0.000 1.101 39 S CA -0.516 57.540 58.200 -0.240 0.000 0.950 39 S CB 0.584 63.704 63.200 -0.133 0.000 1.056 39 S HN 0.318 nan 8.310 nan 0.000 0.481 40 Y N 1.153 121.438 120.300 -0.024 0.000 2.524 40 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 40 Y C 0.022 175.905 175.900 -0.028 0.000 1.005 40 Y CA -0.961 57.121 58.100 -0.031 0.000 1.025 40 Y CB 1.726 40.156 38.460 -0.051 0.000 1.275 40 Y HN 0.661 nan 8.280 nan 0.000 0.460 41 R N 1.995 122.565 120.500 0.118 0.000 2.599 41 R HA 0.633 4.972 4.340 -0.000 0.000 0.295 41 R C -1.597 174.736 176.300 0.056 0.000 0.963 41 R CA -0.892 55.247 56.100 0.065 0.000 0.883 41 R CB 1.395 31.713 30.300 0.030 0.000 1.171 41 R HN 0.721 nan 8.270 nan 0.000 0.450 42 K N 2.707 123.132 120.400 0.042 0.000 2.581 42 K HA 0.159 4.478 4.320 -0.000 0.000 0.249 42 K C -1.696 174.924 176.600 0.033 0.000 0.966 42 K CA -0.576 55.728 56.287 0.029 0.000 0.811 42 K CB 1.798 34.303 32.500 0.007 0.000 1.223 42 K HN 0.654 nan 8.250 nan 0.000 0.438 43 Q N 4.020 123.833 119.800 0.022 0.000 2.296 43 Q HA 0.452 4.792 4.340 -0.000 0.000 0.257 43 Q C -1.658 174.343 176.000 0.002 0.000 0.942 43 Q CA -0.523 55.289 55.803 0.015 0.000 0.939 43 Q CB 1.647 30.390 28.738 0.008 0.000 1.198 43 Q HN 0.452 nan 8.270 nan 0.000 0.429 44 V N 4.016 123.919 119.914 -0.018 0.000 3.012 44 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 44 V C -1.448 174.579 176.094 -0.111 0.000 1.166 44 V CA -0.703 61.555 62.300 -0.071 0.000 0.974 44 V CB 2.649 34.404 31.823 -0.112 0.000 1.040 44 V HN 0.598 nan 8.190 nan 0.000 0.428 45 V N 7.225 127.064 119.914 -0.126 0.000 2.348 45 V HA 0.503 4.623 4.120 -0.000 0.000 0.270 45 V C -0.003 175.976 176.094 -0.191 0.000 1.037 45 V CA -0.136 62.096 62.300 -0.115 0.000 0.872 45 V CB 0.891 32.673 31.823 -0.069 0.000 1.002 45 V HN 0.615 nan 8.190 nan 0.000 0.464 46 I N 4.123 124.574 120.570 -0.199 0.000 2.378 46 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 46 I C -0.094 175.953 176.117 -0.118 0.000 0.992 46 I CA -0.608 60.549 61.300 -0.239 0.000 1.154 46 I CB 1.598 39.405 38.000 -0.320 0.000 1.315 46 I HN 0.575 nan 8.210 nan 0.000 0.448 47 D N 5.460 125.808 120.400 -0.088 0.000 2.697 47 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 47 D C 1.158 177.439 176.300 -0.032 0.000 1.167 47 D CA 1.421 55.395 54.000 -0.044 0.000 0.656 47 D CB -1.044 39.737 40.800 -0.031 0.000 1.025 47 D HN 1.148 nan 8.370 nan 0.000 0.419 48 G N 0.170 108.949 108.800 -0.035 0.000 2.180 48 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 48 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 48 G C 0.148 175.038 174.900 -0.017 0.000 0.989 48 G CA 0.991 46.077 45.100 -0.023 0.000 0.692 48 G HN 0.657 nan 8.290 nan 0.000 0.526 49 E N 0.200 120.388 120.200 -0.020 0.000 2.199 49 E HA 0.550 4.900 4.350 -0.000 0.000 0.265 49 E C -0.122 176.477 176.600 -0.002 0.000 0.882 49 E CA -0.546 55.854 56.400 0.000 0.000 0.759 49 E CB 0.954 30.668 29.700 0.024 0.000 1.148 49 E HN 0.041 nan 8.360 nan 0.000 0.412 50 T N 3.870 118.427 114.554 0.005 0.000 2.799 50 T HA 0.199 4.549 4.350 -0.000 0.000 0.296 50 T C -0.530 174.193 174.700 0.039 0.000 0.947 50 T CA -0.153 61.950 62.100 0.005 0.000 1.141 50 T CB -0.240 68.628 68.868 0.000 0.000 0.891 50 T HN 0.431 nan 8.240 nan 0.000 0.533 51 C N 3.861 123.191 119.300 0.050 0.000 2.562 51 C HA 0.728 5.188 4.460 -0.000 0.000 0.332 51 C C -0.153 174.892 174.990 0.091 0.000 1.201 51 C CA -1.035 58.063 59.018 0.133 0.000 1.803 51 C CB 1.071 28.944 27.740 0.221 0.000 2.328 51 C HN 0.757 nan 8.230 nan 0.000 0.500 52 L N 2.712 124.000 121.223 0.108 0.000 2.353 52 L HA 0.608 4.947 4.340 -0.000 0.000 0.270 52 L C -1.069 175.872 176.870 0.117 0.000 1.003 52 L CA -0.189 54.694 54.840 0.070 0.000 0.862 52 L CB 0.391 42.463 42.059 0.022 0.000 1.221 52 L HN 0.474 nan 8.230 nan 0.000 0.430 53 L N 4.481 125.776 121.223 0.121 0.000 2.290 53 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 53 L C -0.212 176.715 176.870 0.094 0.000 1.078 53 L CA 0.275 55.199 54.840 0.140 0.000 0.815 53 L CB 0.876 43.011 42.059 0.127 0.000 1.162 53 L HN 0.501 nan 8.230 nan 0.000 0.435 54 D N 5.394 125.850 120.400 0.094 0.000 2.414 54 D HA 0.381 5.021 4.640 -0.000 0.000 0.232 54 D C -0.223 176.123 176.300 0.077 0.000 1.070 54 D CA -0.030 54.010 54.000 0.067 0.000 0.839 54 D CB 1.607 42.431 40.800 0.041 0.000 1.079 54 D HN 0.284 nan 8.370 nan 0.000 0.521 55 I N 2.579 123.210 120.570 0.101 0.000 2.330 55 I HA 0.179 4.348 4.170 -0.000 0.000 0.289 55 I C -0.322 175.880 176.117 0.142 0.000 1.001 55 I CA -0.929 60.446 61.300 0.125 0.000 1.193 55 I CB 1.604 39.677 38.000 0.121 0.000 1.345 55 I HN 0.051 nan 8.210 nan 0.000 0.461 56 L N 6.733 127.994 121.223 0.063 0.000 2.255 56 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 56 L C -0.453 176.416 176.870 -0.001 0.000 1.046 56 L CA 0.025 54.876 54.840 0.018 0.000 0.816 56 L CB 0.863 42.894 42.059 -0.048 0.000 1.197 56 L HN 0.441 nan 8.230 nan 0.000 0.427 57 D N 3.071 123.510 120.400 0.066 0.000 2.313 57 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 57 D C -0.020 176.253 176.300 -0.045 0.000 1.142 57 D CA -0.065 53.964 54.000 0.049 0.000 0.847 57 D CB 0.984 41.899 40.800 0.192 0.000 1.082 57 D HN 0.679 nan 8.370 nan 0.000 0.480 58 T N 0.481 114.962 114.554 -0.122 0.000 2.884 58 T HA 0.725 5.074 4.350 -0.000 0.000 0.277 58 T C 0.120 174.813 174.700 -0.011 0.000 0.976 58 T CA -1.000 61.007 62.100 -0.156 0.000 0.956 58 T CB 1.298 69.947 68.868 -0.365 0.000 1.113 58 T HN 0.356 nan 8.240 nan 0.000 0.554 59 A N 0.263 123.118 122.820 0.059 0.000 2.276 59 A HA 0.629 4.949 4.320 -0.000 0.000 0.300 59 A C 1.465 179.174 177.584 0.207 0.000 1.235 59 A CA -0.281 51.831 52.037 0.126 0.000 0.867 59 A CB -0.003 19.059 19.000 0.102 0.000 1.137 59 A HN 1.119 nan 8.150 nan 0.000 0.527 60 G N 1.228 110.143 108.800 0.190 0.000 2.408 60 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 60 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 60 G C 0.558 175.635 174.900 0.295 0.000 1.150 60 G CA 0.162 45.397 45.100 0.225 0.000 0.776 60 G HN 0.747 nan 8.290 nan 0.000 0.542 61 Q N 1.345 121.328 119.800 0.306 0.000 2.858 61 Q HA -0.078 4.262 4.340 -0.000 0.000 0.326 61 Q C 0.665 176.813 176.000 0.248 0.000 1.176 61 Q CA 0.460 56.443 55.803 0.301 0.000 1.124 61 Q CB -0.297 28.733 28.738 0.488 0.000 1.044 61 Q HN 0.627 nan 8.270 nan 0.000 0.423 62 E N 1.568 121.854 120.200 0.143 0.000 2.527 62 E HA -0.137 4.213 4.350 -0.000 0.000 0.204 62 E C -0.182 176.382 176.600 -0.060 0.000 1.132 62 E CA 0.410 56.846 56.400 0.060 0.000 0.905 62 E CB 0.173 29.888 29.700 0.025 0.000 0.875 62 E HN 0.550 nan 8.360 nan 0.000 0.548 63 E N 0.184 120.267 120.200 -0.194 0.000 2.939 63 E HA 0.125 4.475 4.350 -0.000 0.000 0.215 63 E C -1.015 175.187 176.600 -0.665 0.000 1.025 63 E CA -0.169 56.001 56.400 -0.383 0.000 1.259 63 E CB 0.341 29.788 29.700 -0.421 0.000 1.228 63 E HN 0.261 nan 8.360 nan 0.000 0.443 64 Y N -0.096 120.228 120.300 0.040 0.000 2.544 64 Y HA 0.197 4.746 4.550 -0.000 0.000 0.347 64 Y C 0.377 176.295 175.900 0.030 0.000 1.089 64 Y CA -0.728 57.400 58.100 0.047 0.000 1.230 64 Y CB 1.009 39.517 38.460 0.081 0.000 1.101 64 Y HN -0.023 nan 8.280 nan 0.000 0.641 65 S N 0.461 116.219 115.700 0.096 0.000 2.625 65 S HA 0.486 4.956 4.470 -0.000 0.000 0.258 65 S C 1.422 176.049 174.600 0.044 0.000 1.256 65 S CA 0.400 58.621 58.200 0.035 0.000 0.983 65 S CB 0.690 63.887 63.200 -0.005 0.000 1.032 65 S HN 0.924 nan 8.310 nan 0.000 0.572 66 A N 0.255 123.074 122.820 -0.003 0.000 1.283 66 A HA -0.317 4.003 4.320 -0.000 0.000 0.229 66 A C 1.710 179.277 177.584 -0.028 0.000 0.488 66 A CA 2.368 54.399 52.037 -0.010 0.000 1.094 66 A CB -2.186 16.824 19.000 0.017 0.000 1.470 66 A HN 0.703 nan 8.150 nan 0.000 0.723 67 M N -0.641 118.969 119.600 0.016 0.000 2.267 67 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 67 M C 2.198 178.423 176.300 -0.125 0.000 1.063 67 M CA 2.064 57.375 55.300 0.018 0.000 1.090 67 M CB -0.464 32.197 32.600 0.101 0.000 1.392 67 M HN 0.627 nan 8.290 nan 0.000 0.422 68 R N 0.756 121.141 120.500 -0.192 0.000 2.092 68 R HA -0.137 4.203 4.340 -0.000 0.000 0.226 68 R C 1.640 177.471 176.300 -0.782 0.000 1.140 68 R CA 1.936 57.696 56.100 -0.567 0.000 0.910 68 R CB -0.813 29.377 30.300 -0.183 0.000 0.822 68 R HN 0.278 nan 8.270 nan 0.000 0.433 69 D N 0.792 120.978 120.400 -0.356 0.000 2.254 69 D HA -0.207 4.432 4.640 -0.000 0.000 0.201 69 D C 1.968 178.134 176.300 -0.223 0.000 0.998 69 D CA 1.313 55.168 54.000 -0.241 0.000 0.885 69 D CB -0.172 40.550 40.800 -0.130 0.000 0.915 69 D HN 0.351 nan 8.370 nan 0.000 0.460 70 Q N -0.985 118.670 119.800 -0.242 0.000 2.096 70 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 70 Q C 1.916 177.903 176.000 -0.023 0.000 0.982 70 Q CA 1.493 57.231 55.803 -0.107 0.000 0.850 70 Q CB -0.242 28.467 28.738 -0.048 0.000 0.901 70 Q HN 0.667 nan 8.270 nan 0.000 0.422 71 Y N -2.741 117.612 120.300 0.089 0.000 2.503 71 Y HA 0.283 4.833 4.550 -0.000 0.000 0.278 71 Y C 1.607 177.602 175.900 0.158 0.000 1.111 71 Y CA 0.071 58.232 58.100 0.101 0.000 1.270 71 Y CB -0.352 38.167 38.460 0.099 0.000 1.063 71 Y HN -0.074 nan 8.280 nan 0.000 0.548 72 M N 0.110 119.894 119.600 0.306 0.000 2.619 72 M HA 0.024 4.504 4.480 -0.000 0.000 0.251 72 M C 1.662 178.157 176.300 0.324 0.000 1.106 72 M CA 0.681 56.277 55.300 0.492 0.000 1.086 72 M CB -0.026 32.711 32.600 0.227 0.000 1.465 72 M HN 0.118 nan 8.290 nan 0.000 0.506 73 R N 0.017 120.619 120.500 0.170 0.000 2.073 73 R HA -0.044 4.295 4.340 -0.000 0.000 0.229 73 R C 2.347 178.723 176.300 0.126 0.000 1.120 73 R CA 2.058 58.227 56.100 0.115 0.000 0.967 73 R CB -1.148 29.188 30.300 0.060 0.000 0.862 73 R HN 0.455 nan 8.270 nan 0.000 0.436 74 T N -2.077 112.553 114.554 0.127 0.000 3.009 74 T HA 0.093 4.443 4.350 -0.000 0.000 0.258 74 T C 1.288 176.027 174.700 0.065 0.000 1.063 74 T CA 0.394 62.546 62.100 0.087 0.000 1.139 74 T CB -0.345 68.564 68.868 0.069 0.000 0.890 74 T HN 0.189 nan 8.240 nan 0.000 0.471 75 G N 1.857 110.696 108.800 0.065 0.000 2.414 75 G HA2 0.319 4.279 3.960 -0.000 0.000 0.236 75 G HA3 0.319 4.279 3.960 -0.000 0.000 0.236 75 G C 0.528 175.367 174.900 -0.102 0.000 1.293 75 G CA -0.170 44.852 45.100 -0.130 0.000 0.869 75 G HN 0.690 nan 8.290 nan 0.000 0.556 76 E N 1.278 121.389 120.200 -0.148 0.000 2.511 76 E HA 0.276 4.626 4.350 -0.000 0.000 0.209 76 E C 0.875 177.440 176.600 -0.059 0.000 0.986 76 E CA 0.036 56.414 56.400 -0.036 0.000 0.974 76 E CB 0.906 30.614 29.700 0.014 0.000 1.030 76 E HN 0.531 nan 8.360 nan 0.000 0.490 77 G N 0.805 109.454 108.800 -0.251 0.000 2.719 77 G HA2 0.535 4.495 3.960 -0.000 0.000 0.298 77 G HA3 0.535 4.495 3.960 -0.000 0.000 0.298 77 G C -1.679 172.982 174.900 -0.398 0.000 1.411 77 G CA -0.684 44.335 45.100 -0.135 0.000 0.991 77 G HN 0.024 nan 8.290 nan 0.000 0.509 78 F N 0.414 120.360 119.950 -0.006 0.000 2.540 78 F HA 0.573 5.100 4.527 -0.000 0.000 0.317 78 F C -0.312 175.453 175.800 -0.057 0.000 1.104 78 F CA -0.965 57.025 58.000 -0.017 0.000 0.913 78 F CB 2.603 41.605 39.000 0.003 0.000 1.170 78 F HN 0.254 nan 8.300 nan 0.000 0.450 79 L N 3.573 124.824 121.223 0.047 0.000 2.277 79 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 79 L C -0.995 175.859 176.870 -0.027 0.000 1.028 79 L CA -0.256 54.538 54.840 -0.076 0.000 0.835 79 L CB 0.532 42.425 42.059 -0.278 0.000 1.215 79 L HN 0.685 nan 8.230 nan 0.000 0.425 80 C N 4.702 124.013 119.300 0.018 0.000 2.225 80 C HA 0.586 5.045 4.460 -0.000 0.000 0.328 80 C C 0.389 175.407 174.990 0.047 0.000 1.187 80 C CA -1.067 57.959 59.018 0.013 0.000 1.665 80 C CB -0.241 27.546 27.740 0.079 0.000 2.253 80 C HN 0.489 nan 8.230 nan 0.000 0.497 81 V N 4.451 124.347 119.914 -0.031 0.000 2.630 81 V HA 0.781 4.901 4.120 -0.000 0.000 0.305 81 V C -0.244 175.919 176.094 0.115 0.000 1.046 81 V CA -0.452 61.837 62.300 -0.019 0.000 0.934 81 V CB 1.376 33.135 31.823 -0.107 0.000 1.003 81 V HN 0.779 nan 8.190 nan 0.000 0.451 82 F N 0.990 120.980 119.950 0.065 0.000 2.654 82 F HA 0.924 5.451 4.527 -0.000 0.000 0.308 82 F C -0.351 175.515 175.800 0.110 0.000 1.108 82 F CA -1.325 56.743 58.000 0.114 0.000 0.957 82 F CB 1.211 40.343 39.000 0.218 0.000 1.309 82 F HN 0.647 nan 8.300 nan 0.000 0.446 83 A N 2.846 125.773 122.820 0.178 0.000 2.301 83 A HA 0.580 4.899 4.320 -0.000 0.000 0.312 83 A C 0.966 178.667 177.584 0.195 0.000 1.182 83 A CA -0.519 51.543 52.037 0.043 0.000 0.826 83 A CB 0.223 19.265 19.000 0.069 0.000 1.134 83 A HN 1.209 nan 8.150 nan 0.000 0.501 84 I N 0.242 120.847 120.570 0.059 0.000 3.241 84 I HA -0.067 4.102 4.170 -0.000 0.000 0.280 84 I C 0.857 177.051 176.117 0.129 0.000 1.320 84 I CA 1.331 62.731 61.300 0.168 0.000 1.413 84 I CB -0.366 37.677 38.000 0.073 0.000 1.060 84 I HN 0.610 nan 8.210 nan 0.000 0.500 85 N N 0.925 119.690 118.700 0.109 0.000 2.235 85 N HA 0.036 4.776 4.740 -0.000 0.000 0.231 85 N C -0.409 175.162 175.510 0.102 0.000 1.177 85 N CA -0.199 52.901 53.050 0.082 0.000 0.874 85 N CB -0.168 38.351 38.487 0.054 0.000 1.097 85 N HN 0.316 nan 8.380 nan 0.000 0.518 86 N N 0.442 119.234 118.700 0.153 0.000 2.648 86 N HA 0.175 4.915 4.740 -0.000 0.000 0.261 86 N C -0.120 175.507 175.510 0.195 0.000 1.138 86 N CA -0.106 53.041 53.050 0.161 0.000 0.804 86 N CB 1.111 39.703 38.487 0.175 0.000 1.237 86 N HN -0.093 nan 8.380 nan 0.000 0.532 87 T N 1.211 115.849 114.554 0.140 0.000 2.803 87 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 87 T C 1.629 176.433 174.700 0.174 0.000 1.052 87 T CA 0.948 63.132 62.100 0.139 0.000 1.136 87 T CB 0.239 69.156 68.868 0.081 0.000 0.864 87 T HN 0.320 nan 8.240 nan 0.000 0.467 88 K N 1.398 121.886 120.400 0.147 0.000 2.148 88 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 88 K C 2.660 179.357 176.600 0.162 0.000 1.050 88 K CA 1.394 57.762 56.287 0.134 0.000 0.942 88 K CB -0.354 32.211 32.500 0.109 0.000 0.724 88 K HN 0.518 nan 8.250 nan 0.000 0.446 89 S N -0.094 115.731 115.700 0.208 0.000 2.402 89 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 89 S C 1.974 176.728 174.600 0.257 0.000 1.021 89 S CA 0.643 58.995 58.200 0.252 0.000 0.974 89 S CB -0.608 62.769 63.200 0.295 0.000 0.800 89 S HN 0.327 nan 8.310 nan 0.000 0.484 90 F N 2.864 122.833 119.950 0.031 0.000 2.206 90 F HA 0.123 4.650 4.527 -0.000 0.000 0.298 90 F C 2.104 177.823 175.800 -0.135 0.000 1.090 90 F CA 1.361 59.171 58.000 -0.317 0.000 1.323 90 F CB -0.361 38.318 39.000 -0.535 0.000 1.028 90 F HN 0.221 nan 8.300 nan 0.000 0.492 91 E N -0.415 119.765 120.200 -0.034 0.000 2.478 91 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 91 E C 1.012 177.661 176.600 0.083 0.000 1.046 91 E CA 0.714 57.094 56.400 -0.033 0.000 0.870 91 E CB -0.147 29.596 29.700 0.073 0.000 0.818 91 E HN 0.505 nan 8.360 nan 0.000 0.527 92 D N 0.445 120.883 120.400 0.063 0.000 2.346 92 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 92 D C 1.833 178.186 176.300 0.089 0.000 1.001 92 D CA 0.072 54.109 54.000 0.063 0.000 0.871 92 D CB 0.295 41.201 40.800 0.176 0.000 0.943 92 D HN 0.105 nan 8.370 nan 0.000 0.518 93 I N 2.639 123.256 120.570 0.079 0.000 2.145 93 I HA -0.286 3.884 4.170 -0.000 0.000 0.244 93 I C 2.491 178.671 176.117 0.105 0.000 1.075 93 I CA 1.482 62.849 61.300 0.112 0.000 1.332 93 I CB -1.333 36.609 38.000 -0.096 0.000 1.033 93 I HN 0.268 nan 8.210 nan 0.000 0.410 94 H N 1.306 120.368 119.070 -0.013 0.000 2.422 94 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 94 H C 1.830 177.131 175.328 -0.045 0.000 1.098 94 H CA 1.395 57.457 56.048 0.024 0.000 1.315 94 H CB -0.704 29.074 29.762 0.027 0.000 1.382 94 H HN 0.455 nan 8.280 nan 0.000 0.523 95 Q N 0.247 119.613 119.800 -0.723 0.000 2.020 95 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 95 Q C 2.190 177.964 176.000 -0.376 0.000 0.982 95 Q CA 1.978 57.416 55.803 -0.609 0.000 0.838 95 Q CB -0.289 28.055 28.738 -0.657 0.000 0.899 95 Q HN 0.469 nan 8.270 nan 0.000 0.423 96 Y N 0.408 120.596 120.300 -0.187 0.000 2.165 96 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 96 Y C 2.495 178.276 175.900 -0.199 0.000 1.155 96 Y CA 1.190 59.210 58.100 -0.132 0.000 1.164 96 Y CB -0.191 38.233 38.460 -0.061 0.000 0.978 96 Y HN 0.038 nan 8.280 nan 0.000 0.513 97 R N 1.126 121.575 120.500 -0.085 0.000 2.081 97 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 97 R C 1.797 177.951 176.300 -0.244 0.000 1.131 97 R CA 1.948 57.887 56.100 -0.268 0.000 0.960 97 R CB -0.307 29.665 30.300 -0.546 0.000 0.856 97 R HN 0.502 nan 8.270 nan 0.000 0.436 98 E N 0.048 120.137 120.200 -0.185 0.000 2.072 98 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 98 E C 2.069 178.581 176.600 -0.147 0.000 0.985 98 E CA 1.139 57.455 56.400 -0.141 0.000 0.801 98 E CB -0.129 29.508 29.700 -0.106 0.000 0.750 98 E HN 0.418 nan 8.360 nan 0.000 0.452 99 Q N 0.736 120.438 119.800 -0.163 0.000 2.084 99 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 99 Q C 2.129 178.029 176.000 -0.167 0.000 0.978 99 Q CA 1.223 56.935 55.803 -0.152 0.000 0.844 99 Q CB 0.018 28.664 28.738 -0.153 0.000 0.898 99 Q HN 0.293 nan 8.270 nan 0.000 0.426 100 I N 0.471 120.902 120.570 -0.232 0.000 2.163 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 100 I C 2.553 178.521 176.117 -0.249 0.000 1.081 100 I CA 1.230 62.312 61.300 -0.363 0.000 1.353 100 I CB -0.372 37.231 38.000 -0.661 0.000 1.054 100 I HN 0.194 nan 8.210 nan 0.000 0.407 101 K N 1.086 121.360 120.400 -0.210 0.000 2.160 101 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 101 K C 2.301 178.846 176.600 -0.092 0.000 1.047 101 K CA 1.598 57.804 56.287 -0.135 0.000 0.930 101 K CB -0.024 32.401 32.500 -0.124 0.000 0.720 101 K HN 0.199 nan 8.250 nan 0.000 0.450 102 R N -0.071 120.370 120.500 -0.099 0.000 2.052 102 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 102 R C 2.179 178.443 176.300 -0.061 0.000 1.149 102 R CA 1.040 57.097 56.100 -0.071 0.000 0.962 102 R CB -0.256 29.999 30.300 -0.074 0.000 0.856 102 R HN 0.011 nan 8.270 nan 0.000 0.433 103 V N 2.264 122.132 119.914 -0.077 0.000 2.231 103 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 103 V C 2.095 178.174 176.094 -0.025 0.000 1.054 103 V CA 2.135 64.402 62.300 -0.055 0.000 1.015 103 V CB -0.407 31.377 31.823 -0.067 0.000 0.638 103 V HN 0.401 nan 8.190 nan 0.000 0.444 104 K N -0.447 119.937 120.400 -0.026 0.000 2.439 104 K HA -0.067 4.253 4.320 -0.000 0.000 0.197 104 K C 0.513 177.118 176.600 0.009 0.000 1.041 104 K CA 0.512 56.808 56.287 0.014 0.000 0.970 104 K CB -0.258 32.262 32.500 0.033 0.000 0.773 104 K HN 0.529 nan 8.250 nan 0.000 0.479 105 D N 1.459 121.851 120.400 -0.013 0.000 3.205 105 D HA -0.155 4.485 4.640 -0.000 0.000 0.227 105 D C -1.213 175.092 176.300 0.009 0.000 1.171 105 D CA 0.897 54.894 54.000 -0.006 0.000 0.929 105 D CB -0.739 40.062 40.800 0.002 0.000 0.900 105 D HN 0.210 nan 8.370 nan 0.000 0.404 106 S N 1.225 116.927 115.700 0.003 0.000 2.633 106 S HA 0.256 4.726 4.470 -0.000 0.000 0.271 106 S C -0.364 174.243 174.600 0.012 0.000 1.112 106 S CA -0.067 58.148 58.200 0.025 0.000 0.828 106 S CB 1.572 64.806 63.200 0.056 0.000 1.086 106 S HN 0.158 nan 8.310 nan 0.000 0.461 107 D N 0.597 121.016 120.400 0.031 0.000 2.398 107 D HA 0.218 4.858 4.640 -0.000 0.000 0.210 107 D C -0.104 176.223 176.300 0.046 0.000 1.094 107 D CA 0.298 54.313 54.000 0.024 0.000 0.839 107 D CB 0.296 41.114 40.800 0.030 0.000 0.963 107 D HN 0.520 nan 8.370 nan 0.000 0.506 108 D N 0.291 120.740 120.400 0.081 0.000 2.886 108 D HA 0.069 4.708 4.640 -0.000 0.000 0.355 108 D C -0.565 175.814 176.300 0.132 0.000 1.274 108 D CA -0.460 53.616 54.000 0.126 0.000 0.836 108 D CB 0.016 40.917 40.800 0.168 0.000 1.109 108 D HN -0.148 nan 8.370 nan 0.000 0.488 109 V N 1.469 121.412 119.914 0.049 0.000 2.461 109 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 109 V C -1.952 174.170 176.094 0.046 0.000 1.047 109 V CA -1.387 60.922 62.300 0.014 0.000 0.955 109 V CB 1.099 32.926 31.823 0.006 0.000 0.988 109 V HN 0.150 nan 8.190 nan 0.000 0.471 110 P HA 0.092 nan 4.420 nan 0.000 0.256 110 P C -0.290 177.085 177.300 0.125 0.000 1.189 110 P CA 0.660 63.793 63.100 0.056 0.000 0.808 110 P CB 0.012 31.709 31.700 -0.004 0.000 0.793 111 M N 1.026 120.694 119.600 0.113 0.000 2.716 111 M HA 0.758 5.238 4.480 -0.000 0.000 0.278 111 M C -1.646 174.712 176.300 0.096 0.000 1.281 111 M CA -1.195 54.181 55.300 0.125 0.000 0.814 111 M CB 2.040 34.723 32.600 0.138 0.000 1.719 111 M HN -0.194 nan 8.290 nan 0.000 0.457 112 V N 1.779 121.742 119.914 0.082 0.000 2.686 112 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 112 V C -1.278 174.886 176.094 0.116 0.000 1.065 112 V CA -0.712 61.633 62.300 0.076 0.000 0.894 112 V CB 2.100 33.918 31.823 -0.009 0.000 1.004 112 V HN 0.786 nan 8.190 nan 0.000 0.424 113 L N 6.124 127.478 121.223 0.218 0.000 2.281 113 L HA 0.622 4.962 4.340 -0.000 0.000 0.285 113 L C -0.478 176.586 176.870 0.323 0.000 1.074 113 L CA 0.400 55.449 54.840 0.349 0.000 0.817 113 L CB 1.227 43.581 42.059 0.491 0.000 1.168 113 L HN 0.471 nan 8.230 nan 0.000 0.434 114 V N 4.894 124.918 119.914 0.183 0.000 2.378 114 V HA 0.601 4.721 4.120 -0.000 0.000 0.288 114 V C 0.566 176.492 176.094 -0.279 0.000 1.016 114 V CA -0.465 61.797 62.300 -0.062 0.000 0.840 114 V CB 1.335 33.052 31.823 -0.177 0.000 0.994 114 V HN 0.884 nan 8.190 nan 0.000 0.431 115 G N 3.035 111.589 108.800 -0.410 0.000 2.428 115 G HA2 0.412 4.372 3.960 -0.000 0.000 0.320 115 G HA3 0.412 4.372 3.960 -0.000 0.000 0.320 115 G C -0.389 174.202 174.900 -0.515 0.000 1.098 115 G CA -0.335 44.199 45.100 -0.943 0.000 0.984 115 G HN 0.600 nan 8.290 nan 0.000 0.444 116 N N 1.222 119.646 118.700 -0.460 0.000 2.447 116 N HA 0.314 5.054 4.740 -0.000 0.000 0.271 116 N C 0.594 175.995 175.510 -0.181 0.000 1.226 116 N CA -0.486 52.407 53.050 -0.262 0.000 0.980 116 N CB 0.517 38.883 38.487 -0.201 0.000 1.206 116 N HN 0.493 nan 8.380 nan 0.000 0.558 117 K N -0.552 119.762 120.400 -0.143 0.000 3.218 117 K HA -0.166 4.154 4.320 -0.000 0.000 0.276 117 K C 0.541 177.083 176.600 -0.096 0.000 1.173 117 K CA 0.721 56.945 56.287 -0.105 0.000 0.812 117 K CB -2.531 29.934 32.500 -0.057 0.000 1.275 117 K HN 0.685 nan 8.250 nan 0.000 0.504 118 C N -0.924 118.306 119.300 -0.117 0.000 2.539 118 C HA 0.014 4.473 4.460 -0.000 0.000 0.271 118 C C 1.925 176.865 174.990 -0.084 0.000 1.412 118 C CA 0.462 59.424 59.018 -0.093 0.000 1.729 118 C CB -0.555 27.120 27.740 -0.107 0.000 1.739 118 C HN 0.578 nan 8.230 nan 0.000 0.570 119 D N 1.358 121.699 120.400 -0.099 0.000 2.213 119 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 119 D C 0.822 177.085 176.300 -0.061 0.000 0.961 119 D CA 0.250 54.194 54.000 -0.093 0.000 0.853 119 D CB -0.356 40.365 40.800 -0.132 0.000 0.967 119 D HN 0.530 nan 8.370 nan 0.000 0.496 120 L N 0.867 122.060 121.223 -0.050 0.000 2.456 120 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 120 L C 1.670 178.529 176.870 -0.018 0.000 1.189 120 L CA -0.248 54.577 54.840 -0.025 0.000 0.846 120 L CB 1.027 43.080 42.059 -0.011 0.000 1.111 120 L HN -0.009 nan 8.230 nan 0.000 0.475 121 A N 2.867 125.681 122.820 -0.010 0.000 2.021 121 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 121 A C 1.494 179.078 177.584 -0.000 0.000 1.163 121 A CA 0.813 52.846 52.037 -0.007 0.000 0.676 121 A CB -0.168 18.828 19.000 -0.005 0.000 0.818 121 A HN 0.760 nan 8.150 nan 0.000 0.453 122 A N 0.821 123.644 122.820 0.006 0.000 3.048 122 A HA 0.339 4.659 4.320 -0.000 0.000 0.264 122 A C 0.642 178.234 177.584 0.015 0.000 1.796 122 A CA -0.382 51.661 52.037 0.011 0.000 1.445 122 A CB -0.828 18.181 19.000 0.017 0.000 1.074 122 A HN 0.453 nan 8.150 nan 0.000 0.621 123 R N 1.089 121.595 120.500 0.010 0.000 2.347 123 R HA 0.217 4.557 4.340 -0.000 0.000 0.304 123 R C 0.762 177.067 176.300 0.010 0.000 1.072 123 R CA 0.933 57.041 56.100 0.014 0.000 0.980 123 R CB 0.450 30.756 30.300 0.009 0.000 0.986 123 R HN 0.504 nan 8.270 nan 0.000 0.448 124 T N -0.153 114.410 114.554 0.016 0.000 3.040 124 T HA 0.205 4.555 4.350 -0.000 0.000 0.266 124 T C -0.128 174.550 174.700 -0.036 0.000 1.005 124 T CA -0.307 61.794 62.100 0.001 0.000 0.906 124 T CB 0.490 69.370 68.868 0.021 0.000 1.082 124 T HN 0.195 nan 8.240 nan 0.000 0.531 125 V N 2.363 122.250 119.914 -0.045 0.000 2.483 125 V HA 0.504 4.624 4.120 -0.000 0.000 0.297 125 V C -0.797 175.217 176.094 -0.134 0.000 1.027 125 V CA -1.039 61.158 62.300 -0.171 0.000 0.855 125 V CB 1.831 33.547 31.823 -0.179 0.000 0.995 125 V HN 0.265 nan 8.190 nan 0.000 0.424 126 E N 2.247 122.334 120.200 -0.189 0.000 2.289 126 E HA 0.309 4.658 4.350 -0.000 0.000 0.278 126 E C 1.112 177.643 176.600 -0.116 0.000 1.032 126 E CA -0.162 56.170 56.400 -0.113 0.000 0.854 126 E CB 1.693 31.334 29.700 -0.098 0.000 1.046 126 E HN 0.629 nan 8.360 nan 0.000 0.409 127 S N 2.660 118.359 115.700 -0.002 0.000 2.392 127 S HA -0.273 4.197 4.470 -0.000 0.000 0.232 127 S C 1.748 176.331 174.600 -0.029 0.000 1.041 127 S CA 1.810 60.062 58.200 0.087 0.000 1.026 127 S CB -0.089 63.207 63.200 0.160 0.000 0.845 127 S HN 0.409 nan 8.310 nan 0.000 0.465 128 R N 1.581 122.053 120.500 -0.045 0.000 2.091 128 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 128 R C 2.276 178.509 176.300 -0.111 0.000 1.136 128 R CA 1.834 57.900 56.100 -0.058 0.000 0.959 128 R CB -0.810 29.463 30.300 -0.046 0.000 0.856 128 R HN 0.524 nan 8.270 nan 0.000 0.437 129 Q N -0.837 118.861 119.800 -0.171 0.000 2.046 129 Q HA -0.093 4.246 4.340 -0.000 0.000 0.200 129 Q C 1.951 177.838 176.000 -0.188 0.000 0.975 129 Q CA 1.795 57.480 55.803 -0.196 0.000 0.836 129 Q CB -0.215 28.326 28.738 -0.329 0.000 0.896 129 Q HN 0.472 nan 8.270 nan 0.000 0.428 130 A N 0.423 123.011 122.820 -0.387 0.000 1.865 130 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 130 A C 1.963 179.284 177.584 -0.438 0.000 1.191 130 A CA 1.846 53.633 52.037 -0.417 0.000 0.623 130 A CB -0.826 17.630 19.000 -0.907 0.000 0.826 130 A HN 0.422 nan 8.150 nan 0.000 0.444 131 Q N 0.106 119.660 119.800 -0.411 0.000 2.077 131 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 131 Q C 1.472 177.419 176.000 -0.088 0.000 0.989 131 Q CA 2.292 58.012 55.803 -0.140 0.000 0.853 131 Q CB -0.368 28.368 28.738 -0.003 0.000 0.907 131 Q HN 0.648 nan 8.270 nan 0.000 0.418 132 D N -0.560 119.782 120.400 -0.098 0.000 2.144 132 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 132 D C 1.765 177.977 176.300 -0.146 0.000 0.984 132 D CA 0.858 54.804 54.000 -0.090 0.000 0.834 132 D CB -0.181 40.572 40.800 -0.078 0.000 0.955 132 D HN 0.247 nan 8.370 nan 0.000 0.465 133 L N 0.897 122.019 121.223 -0.168 0.000 2.056 133 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 133 L C 2.171 178.797 176.870 -0.407 0.000 1.078 133 L CA 1.557 56.188 54.840 -0.348 0.000 0.749 133 L CB -0.723 41.177 42.059 -0.266 0.000 0.901 133 L HN -0.047 nan 8.230 nan 0.000 0.433 134 A N -0.484 122.255 122.820 -0.135 0.000 1.902 134 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 134 A C 2.405 179.999 177.584 0.017 0.000 1.181 134 A CA 1.700 53.757 52.037 0.033 0.000 0.623 134 A CB -0.519 18.570 19.000 0.149 0.000 0.818 134 A HN 0.480 nan 8.150 nan 0.000 0.443 135 R N 0.194 120.679 120.500 -0.025 0.000 2.081 135 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 135 R C 2.627 178.909 176.300 -0.030 0.000 1.131 135 R CA 1.673 57.769 56.100 -0.006 0.000 0.960 135 R CB -0.496 29.796 30.300 -0.012 0.000 0.856 135 R HN 0.734 nan 8.270 nan 0.000 0.436 136 S N 0.151 115.774 115.700 -0.129 0.000 2.399 136 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 136 S C 1.582 176.175 174.600 -0.012 0.000 1.022 136 S CA 0.958 59.077 58.200 -0.136 0.000 0.983 136 S CB -0.341 62.692 63.200 -0.278 0.000 0.803 136 S HN 0.299 nan 8.310 nan 0.000 0.480 137 Y N 1.951 122.264 120.300 0.022 0.000 2.523 137 Y HA 0.401 4.950 4.550 -0.000 0.000 0.279 137 Y C 2.032 177.956 175.900 0.040 0.000 1.139 137 Y CA -0.880 57.237 58.100 0.028 0.000 1.296 137 Y CB -0.876 37.604 38.460 0.033 0.000 1.045 137 Y HN 0.435 nan 8.280 nan 0.000 0.538 138 G N 1.389 110.293 108.800 0.172 0.000 2.198 138 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 138 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 138 G C 0.108 175.089 174.900 0.136 0.000 1.042 138 G CA 0.459 45.634 45.100 0.126 0.000 0.791 138 G HN 0.503 nan 8.290 nan 0.000 0.502 139 I N -3.076 117.591 120.570 0.162 0.000 2.892 139 I HA 0.867 5.037 4.170 -0.000 0.000 0.306 139 I C -2.374 173.836 176.117 0.154 0.000 1.078 139 I CA -3.262 58.131 61.300 0.155 0.000 1.032 139 I CB 2.430 40.540 38.000 0.183 0.000 1.229 139 I HN -0.073 nan 8.210 nan 0.000 0.435 140 P HA 0.137 nan 4.420 nan 0.000 0.277 140 P C -1.782 175.641 177.300 0.205 0.000 1.240 140 P CA 0.139 63.321 63.100 0.136 0.000 0.798 140 P CB 0.761 32.510 31.700 0.081 0.000 0.979 141 Y N 2.504 122.843 120.300 0.065 0.000 2.328 141 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 141 Y C -0.904 175.018 175.900 0.036 0.000 0.960 141 Y CA -1.241 56.907 58.100 0.080 0.000 1.134 141 Y CB 0.776 39.301 38.460 0.108 0.000 1.166 141 Y HN 0.186 nan 8.280 nan 0.000 0.464 142 I N 6.303 126.582 120.570 -0.484 0.000 2.447 142 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 142 I C -0.733 175.000 176.117 -0.639 0.000 1.023 142 I CA -0.808 60.188 61.300 -0.506 0.000 1.083 142 I CB 1.954 39.803 38.000 -0.252 0.000 1.245 142 I HN 0.541 nan 8.210 nan 0.000 0.434 143 E N 4.719 124.549 120.200 -0.616 0.000 2.249 143 E HA 0.453 4.802 4.350 -0.000 0.000 0.280 143 E C -0.320 176.110 176.600 -0.283 0.000 1.016 143 E CA -0.295 55.843 56.400 -0.438 0.000 0.830 143 E CB 1.949 31.458 29.700 -0.318 0.000 1.081 143 E HN 0.691 nan 8.360 nan 0.000 0.395 144 T N -1.082 113.323 114.554 -0.249 0.000 2.804 144 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 144 T C -0.521 174.070 174.700 -0.183 0.000 1.099 144 T CA -0.935 61.045 62.100 -0.200 0.000 1.011 144 T CB 1.835 70.587 68.868 -0.193 0.000 1.291 144 T HN 0.231 nan 8.240 nan 0.000 0.523 145 S N -0.743 114.851 115.700 -0.177 0.000 2.680 145 S HA 0.572 5.042 4.470 -0.000 0.000 0.262 145 S C 0.920 175.376 174.600 -0.240 0.000 1.138 145 S CA -0.104 57.972 58.200 -0.205 0.000 1.072 145 S CB 0.501 63.578 63.200 -0.204 0.000 1.097 145 S HN 1.210 nan 8.310 nan 0.000 0.468 146 A N 4.483 127.161 122.820 -0.237 0.000 2.125 146 A HA -0.011 4.308 4.320 -0.000 0.000 0.219 146 A C 1.923 179.194 177.584 -0.521 0.000 1.156 146 A CA 1.624 53.534 52.037 -0.211 0.000 0.671 146 A CB -0.334 18.650 19.000 -0.027 0.000 0.794 146 A HN 0.798 nan 8.150 nan 0.000 0.459 147 K N -0.305 119.542 120.400 -0.921 0.000 2.076 147 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 147 K C 1.755 177.996 176.600 -0.599 0.000 1.051 147 K CA 1.766 57.199 56.287 -1.423 0.000 0.949 147 K CB -0.128 31.626 32.500 -1.244 0.000 0.726 147 K HN 0.521 nan 8.250 nan 0.000 0.443 148 T N -2.650 111.679 114.554 -0.375 0.000 3.069 148 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 148 T C 0.572 175.178 174.700 -0.156 0.000 1.053 148 T CA -0.240 61.731 62.100 -0.214 0.000 0.964 148 T CB 0.122 68.889 68.868 -0.168 0.000 1.005 148 T HN 0.337 nan 8.240 nan 0.000 0.532 149 R N -0.266 120.134 120.500 -0.167 0.000 3.785 149 R HA -0.166 4.174 4.340 -0.000 0.000 0.476 149 R C 0.313 176.545 176.300 -0.112 0.000 0.905 149 R CA 0.994 57.022 56.100 -0.119 0.000 1.412 149 R CB -1.819 28.430 30.300 -0.085 0.000 2.077 149 R HN 0.637 nan 8.270 nan 0.000 0.504 150 Q N 0.849 120.575 119.800 -0.123 0.000 2.339 150 Q HA 0.075 4.415 4.340 -0.000 0.000 0.308 150 Q C 1.268 177.194 176.000 -0.122 0.000 1.097 150 Q CA 1.511 57.246 55.803 -0.113 0.000 1.007 150 Q CB 0.169 28.837 28.738 -0.118 0.000 1.051 150 Q HN 0.429 nan 8.270 nan 0.000 0.381 151 G N 2.478 111.212 108.800 -0.110 0.000 2.196 151 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.268 151 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.268 151 G C 0.681 175.505 174.900 -0.126 0.000 0.975 151 G CA 0.422 45.449 45.100 -0.123 0.000 0.648 151 G HN 0.575 nan 8.290 nan 0.000 0.538 152 V N 0.508 120.356 119.914 -0.109 0.000 2.287 152 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 152 V C 2.623 178.667 176.094 -0.083 0.000 1.053 152 V CA 2.905 65.165 62.300 -0.066 0.000 1.027 152 V CB -0.531 31.260 31.823 -0.052 0.000 0.646 152 V HN 0.656 nan 8.190 nan 0.000 0.447 153 E N -0.321 119.756 120.200 -0.204 0.000 2.072 153 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 153 E C 2.046 178.417 176.600 -0.381 0.000 0.985 153 E CA 1.233 57.332 56.400 -0.501 0.000 0.801 153 E CB -0.285 29.209 29.700 -0.343 0.000 0.750 153 E HN 0.564 nan 8.360 nan 0.000 0.452 154 D N 0.891 121.197 120.400 -0.156 0.000 2.126 154 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 154 D C 1.914 178.157 176.300 -0.095 0.000 1.001 154 D CA 1.747 55.700 54.000 -0.078 0.000 0.841 154 D CB -0.145 40.607 40.800 -0.080 0.000 0.949 154 D HN 0.136 nan 8.370 nan 0.000 0.446 155 A N -0.412 122.317 122.820 -0.153 0.000 1.845 155 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 155 A C 2.381 179.831 177.584 -0.223 0.000 1.195 155 A CA 1.493 53.401 52.037 -0.215 0.000 0.616 155 A CB -1.312 17.493 19.000 -0.325 0.000 0.832 155 A HN 0.295 nan 8.150 nan 0.000 0.443 156 F N -1.330 118.491 119.950 -0.214 0.000 2.095 156 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 156 F C 2.329 178.123 175.800 -0.011 0.000 1.104 156 F CA 1.721 59.620 58.000 -0.168 0.000 1.232 156 F CB -0.677 38.154 39.000 -0.281 0.000 0.987 156 F HN 0.292 nan 8.300 nan 0.000 0.475 157 Y N -0.373 119.992 120.300 0.108 0.000 2.373 157 Y HA -0.106 4.443 4.550 -0.000 0.000 0.293 157 Y C 2.587 178.467 175.900 -0.035 0.000 1.129 157 Y CA 0.853 58.959 58.100 0.011 0.000 1.226 157 Y CB -1.939 36.523 38.460 0.004 0.000 1.000 157 Y HN 0.007 nan 8.280 nan 0.000 0.549 158 T N 0.599 115.219 114.554 0.109 0.000 2.777 158 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 158 T C 2.064 176.773 174.700 0.017 0.000 1.040 158 T CA 1.122 63.247 62.100 0.042 0.000 1.141 158 T CB -0.572 68.301 68.868 0.008 0.000 0.868 158 T HN 0.181 nan 8.240 nan 0.000 0.444 159 L N 1.380 122.605 121.223 0.002 0.000 2.083 159 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 159 L C 2.364 179.208 176.870 -0.044 0.000 1.083 159 L CA 1.397 56.228 54.840 -0.015 0.000 0.752 159 L CB -0.677 41.359 42.059 -0.038 0.000 0.899 159 L HN 0.064 nan 8.230 nan 0.000 0.433 160 V N -0.027 119.844 119.914 -0.072 0.000 2.295 160 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 160 V C 2.691 178.615 176.094 -0.284 0.000 1.049 160 V CA 2.076 64.195 62.300 -0.301 0.000 1.024 160 V CB -0.667 30.959 31.823 -0.329 0.000 0.648 160 V HN 0.469 nan 8.190 nan 0.000 0.447 161 R N -0.108 120.317 120.500 -0.124 0.000 2.120 161 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 161 R C 2.200 178.494 176.300 -0.010 0.000 1.123 161 R CA 1.484 57.547 56.100 -0.062 0.000 0.975 161 R CB -0.302 29.989 30.300 -0.016 0.000 0.866 161 R HN 0.640 nan 8.270 nan 0.000 0.446 162 E N 0.620 120.823 120.200 0.005 0.000 2.152 162 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 162 E C 2.000 178.654 176.600 0.089 0.000 0.983 162 E CA 0.872 57.306 56.400 0.055 0.000 0.818 162 E CB -0.029 29.705 29.700 0.056 0.000 0.758 162 E HN 0.374 nan 8.360 nan 0.000 0.467 163 I N 0.825 121.425 120.570 0.050 0.000 2.439 163 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 163 I C 2.716 178.960 176.117 0.212 0.000 1.139 163 I CA 0.740 62.112 61.300 0.120 0.000 1.438 163 I CB -0.197 37.892 38.000 0.149 0.000 1.085 163 I HN 0.008 nan 8.210 nan 0.000 0.427 164 R N 1.199 121.791 120.500 0.153 0.000 2.073 164 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 164 R C 1.983 178.371 176.300 0.147 0.000 1.120 164 R CA 1.325 57.542 56.100 0.194 0.000 0.967 164 R CB -0.016 30.350 30.300 0.110 0.000 0.862 164 R HN 0.399 nan 8.270 nan 0.000 0.436 165 Q N -0.546 119.324 119.800 0.117 0.000 2.444 165 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 165 Q C 0.406 176.478 176.000 0.120 0.000 0.948 165 Q CA 0.037 55.898 55.803 0.098 0.000 0.946 165 Q CB 0.174 28.956 28.738 0.072 0.000 1.027 165 Q HN 0.380 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.109 119.070 0.066 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.087 56.048 0.064 0.000 1.023 166 H CB 0.000 29.808 29.762 0.076 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496