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 3i3s_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGEI 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 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N 1.513 116.031 114.554 -0.060 0.000 2.856 2 T HA 0.332 4.682 4.350 -0.001 0.000 0.292 2 T C -0.610 173.950 174.700 -0.234 0.000 0.980 2 T CA -0.228 61.764 62.100 -0.181 0.000 1.091 2 T CB 1.120 69.844 68.868 -0.241 0.000 0.936 2 T HN 0.637 nan 8.240 nan 0.000 0.503 3 E N 2.005 122.033 120.200 -0.288 0.000 2.197 3 E HA 0.320 4.670 4.350 -0.001 0.000 0.281 3 E C -1.401 174.972 176.600 -0.378 0.000 0.995 3 E CA -0.673 55.606 56.400 -0.202 0.000 0.808 3 E CB 0.662 30.299 29.700 -0.105 0.000 1.093 3 E HN 0.589 nan 8.360 nan 0.000 0.394 4 Y N 2.889 123.191 120.300 0.004 0.000 2.328 4 Y HA 0.296 4.845 4.550 -0.001 0.000 0.336 4 Y C -0.223 175.676 175.900 -0.002 0.000 0.960 4 Y CA -0.909 57.194 58.100 0.004 0.000 1.134 4 Y CB 1.582 40.052 38.460 0.018 0.000 1.166 4 Y HN 0.258 nan 8.280 nan 0.000 0.464 5 K N 5.468 125.925 120.400 0.094 0.000 2.263 5 K HA 0.448 4.768 4.320 -0.001 0.000 0.282 5 K C -0.985 175.598 176.600 -0.028 0.000 1.089 5 K CA -0.171 56.132 56.287 0.028 0.000 0.907 5 K CB 0.686 33.181 32.500 -0.010 0.000 1.148 5 K HN 0.557 nan 8.250 nan 0.000 0.470 6 L N 2.913 124.131 121.223 -0.007 0.000 2.331 6 L HA 0.580 4.919 4.340 -0.001 0.000 0.275 6 L C -0.349 176.454 176.870 -0.113 0.000 1.022 6 L CA -1.306 53.497 54.840 -0.061 0.000 0.812 6 L CB 1.709 43.824 42.059 0.093 0.000 1.257 6 L HN 0.214 nan 8.230 nan 0.000 0.435 7 V N 2.683 122.441 119.914 -0.259 0.000 2.638 7 V HA 0.405 4.524 4.120 -0.001 0.000 0.306 7 V C -0.315 175.769 176.094 -0.017 0.000 1.052 7 V CA -0.667 61.535 62.300 -0.165 0.000 0.885 7 V CB 2.424 34.044 31.823 -0.338 0.000 0.999 7 V HN 0.419 nan 8.190 nan 0.000 0.424 8 V N 5.498 125.450 119.914 0.064 0.000 2.370 8 V HA 0.695 4.815 4.120 -0.001 0.000 0.283 8 V C -0.069 176.065 176.094 0.066 0.000 1.023 8 V CA -0.462 61.870 62.300 0.055 0.000 0.857 8 V CB 1.551 33.413 31.823 0.065 0.000 0.985 8 V HN 0.779 nan 8.190 nan 0.000 0.443 9 V N 1.941 121.877 119.914 0.037 0.000 3.102 9 V HA 1.166 5.286 4.120 -0.001 0.000 0.312 9 V C 0.025 175.941 176.094 -0.297 0.000 1.135 9 V CA -0.036 62.239 62.300 -0.041 0.000 1.022 9 V CB 1.652 33.539 31.823 0.107 0.000 1.056 9 V HN 1.514 nan 8.190 nan 0.000 0.436 10 G N 0.121 108.492 108.800 -0.716 0.000 2.359 10 G HA2 0.604 4.564 3.960 -0.001 0.000 0.314 10 G HA3 0.604 4.564 3.960 -0.001 0.000 0.314 10 G C -0.360 174.215 174.900 -0.542 0.000 1.364 10 G CA -0.066 44.468 45.100 -0.943 0.000 0.978 10 G HN 2.059 nan 8.290 nan 0.000 0.615 11 A N -0.564 122.130 122.820 -0.210 0.000 2.448 11 A HA 0.661 4.981 4.320 -0.001 0.000 0.239 11 A C 1.395 179.027 177.584 0.079 0.000 1.080 11 A CA 0.979 53.079 52.037 0.106 0.000 0.779 11 A CB -0.081 19.024 19.000 0.174 0.000 1.026 11 A HN 2.409 nan 8.150 nan 0.000 0.499 12 G N -0.913 107.973 108.800 0.144 0.000 2.305 12 G HA2 0.504 4.463 3.960 -0.001 0.000 0.243 12 G HA3 0.504 4.463 3.960 -0.001 0.000 0.243 12 G C 1.209 176.138 174.900 0.049 0.000 1.288 12 G CA 0.501 45.693 45.100 0.153 0.000 0.901 12 G HN 2.343 nan 8.290 nan 0.000 0.516 13 G N 0.125 108.860 108.800 -0.109 0.000 2.176 13 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.253 13 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.253 13 G C 1.267 176.031 174.900 -0.226 0.000 0.979 13 G CA 0.836 45.697 45.100 -0.398 0.000 0.641 13 G HN 1.966 nan 8.290 nan 0.000 0.530 14 V N -2.157 117.692 119.914 -0.108 0.000 3.041 14 V HA 0.511 4.631 4.120 -0.001 0.000 0.260 14 V C 1.914 177.956 176.094 -0.087 0.000 1.105 14 V CA 1.722 63.981 62.300 -0.069 0.000 1.125 14 V CB -0.220 31.587 31.823 -0.027 0.000 0.730 14 V HN 2.283 nan 8.190 nan 0.000 0.479 15 G N 0.138 108.879 108.800 -0.099 0.000 2.141 15 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.164 15 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.164 15 G C 0.500 175.376 174.900 -0.041 0.000 1.009 15 G CA 0.259 45.320 45.100 -0.064 0.000 0.677 15 G HN 0.474 nan 8.290 nan 0.000 0.508 16 K N 0.480 120.857 120.400 -0.038 0.000 2.009 16 K HA -0.073 4.246 4.320 -0.001 0.000 0.210 16 K C 2.616 179.222 176.600 0.010 0.000 1.049 16 K CA 1.826 58.106 56.287 -0.011 0.000 0.929 16 K CB -0.253 32.246 32.500 -0.001 0.000 0.714 16 K HN 0.317 nan 8.250 nan 0.000 0.440 17 S N 0.907 116.610 115.700 0.005 0.000 2.368 17 S HA -0.131 4.338 4.470 -0.001 0.000 0.224 17 S C 2.190 176.752 174.600 -0.063 0.000 1.029 17 S CA 1.188 59.383 58.200 -0.007 0.000 0.988 17 S CB -0.271 62.947 63.200 0.030 0.000 0.838 17 S HN 0.444 nan 8.310 nan 0.000 0.462 18 A N 1.443 124.235 122.820 -0.046 0.000 1.933 18 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 18 A C 2.130 179.703 177.584 -0.018 0.000 1.175 18 A CA 1.147 53.160 52.037 -0.041 0.000 0.628 18 A CB -0.748 18.277 19.000 0.041 0.000 0.814 18 A HN 0.438 nan 8.150 nan 0.000 0.444 19 L N -0.848 120.381 121.223 0.010 0.000 2.017 19 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 19 L C 2.858 179.748 176.870 0.032 0.000 1.073 19 L CA 1.922 56.800 54.840 0.062 0.000 0.745 19 L CB -0.841 41.278 42.059 0.101 0.000 0.894 19 L HN 0.363 nan 8.230 nan 0.000 0.432 20 T N -0.035 114.501 114.554 -0.030 0.000 2.746 20 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 20 T C 1.881 176.284 174.700 -0.495 0.000 1.039 20 T CA 1.336 63.270 62.100 -0.277 0.000 1.142 20 T CB -0.201 68.504 68.868 -0.272 0.000 0.866 20 T HN 0.186 nan 8.240 nan 0.000 0.444 21 I N 0.897 121.205 120.570 -0.438 0.000 2.315 21 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 21 I C 2.784 178.673 176.117 -0.380 0.000 1.117 21 I CA 1.031 62.058 61.300 -0.455 0.000 1.404 21 I CB -0.311 37.459 38.000 -0.382 0.000 1.071 21 I HN 0.175 nan 8.210 nan 0.000 0.419 22 Q N 1.213 120.852 119.800 -0.270 0.000 2.050 22 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 22 Q C 2.089 177.971 176.000 -0.196 0.000 0.980 22 Q CA 1.811 57.503 55.803 -0.185 0.000 0.840 22 Q CB -0.433 28.258 28.738 -0.080 0.000 0.898 22 Q HN 0.445 nan 8.270 nan 0.000 0.424 23 L N -0.466 120.594 121.223 -0.271 0.000 1.994 23 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 23 L C 1.931 178.641 176.870 -0.266 0.000 1.071 23 L CA 1.655 56.291 54.840 -0.340 0.000 0.745 23 L CB -0.405 41.239 42.059 -0.692 0.000 0.892 23 L HN 0.316 nan 8.230 nan 0.000 0.431 24 I N -1.058 119.333 120.570 -0.300 0.000 2.480 24 I HA -0.121 4.049 4.170 -0.001 0.000 0.251 24 I C 1.935 178.000 176.117 -0.086 0.000 1.124 24 I CA 1.177 62.363 61.300 -0.190 0.000 1.444 24 I CB -0.901 36.964 38.000 -0.226 0.000 1.098 24 I HN 0.488 nan 8.210 nan 0.000 0.428 25 Q N -0.085 119.658 119.800 -0.094 0.000 2.189 25 Q HA 0.192 4.532 4.340 -0.001 0.000 0.223 25 Q C -0.327 175.737 176.000 0.106 0.000 0.828 25 Q CA -0.160 55.669 55.803 0.043 0.000 0.967 25 Q CB 0.783 29.606 28.738 0.141 0.000 1.139 25 Q HN 0.350 nan 8.270 nan 0.000 0.497 26 N N 1.647 120.341 118.700 -0.010 0.000 2.758 26 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 26 N C -0.967 174.619 175.510 0.126 0.000 1.076 26 N CA 1.569 54.636 53.050 0.029 0.000 0.696 26 N CB -1.611 36.900 38.487 0.040 0.000 0.979 26 N HN 0.640 nan 8.380 nan 0.000 0.550 27 H N -3.391 115.686 119.070 0.013 0.000 3.008 27 H HA 0.633 5.189 4.556 -0.001 0.000 0.354 27 H C -1.370 174.023 175.328 0.108 0.000 1.252 27 H CA -1.073 55.006 56.048 0.052 0.000 1.117 27 H CB 0.595 30.375 29.762 0.031 0.000 1.857 27 H HN -0.047 nan 8.280 nan 0.000 0.547 28 F N 2.348 122.302 119.950 0.006 0.000 2.415 28 F HA 0.490 5.017 4.527 -0.000 0.000 0.348 28 F C -1.001 174.816 175.800 0.030 0.000 1.119 28 F CA -1.116 56.858 58.000 -0.044 0.000 1.069 28 F CB 1.149 40.141 39.000 -0.014 0.000 1.124 28 F HN 0.477 nan 8.300 nan 0.000 0.472 29 V N 7.660 127.224 119.914 -0.584 0.000 2.389 29 V HA 0.072 4.191 4.120 -0.001 0.000 0.264 29 V C 0.183 175.685 176.094 -0.988 0.000 1.049 29 V CA 0.024 62.011 62.300 -0.522 0.000 0.932 29 V CB 0.723 32.384 31.823 -0.269 0.000 1.011 29 V HN 0.758 nan 8.190 nan 0.000 0.475 30 D N 2.091 122.085 120.400 -0.676 0.000 2.213 30 D HA -0.043 4.597 4.640 -0.001 0.000 0.205 30 D C 1.155 177.336 176.300 -0.198 0.000 0.961 30 D CA 0.603 54.317 54.000 -0.477 0.000 0.853 30 D CB 0.302 41.017 40.800 -0.141 0.000 0.967 30 D HN 0.838 nan 8.370 nan 0.000 0.496 31 E N 0.122 120.248 120.200 -0.124 0.000 2.345 31 E HA 0.022 4.371 4.350 -0.001 0.000 0.259 31 E C -0.861 175.775 176.600 0.061 0.000 1.117 31 E CA -0.642 55.750 56.400 -0.014 0.000 0.913 31 E CB 0.665 30.360 29.700 -0.009 0.000 1.057 31 E HN 0.020 nan 8.360 nan 0.000 0.432 32 Y N 1.660 121.931 120.300 -0.048 0.000 2.575 32 Y HA 0.276 4.826 4.550 0.000 0.000 0.326 32 Y C -1.461 174.426 175.900 -0.022 0.000 0.979 32 Y CA -1.864 56.217 58.100 -0.031 0.000 1.286 32 Y CB 0.572 39.029 38.460 -0.004 0.000 1.093 32 Y HN 0.457 nan 8.280 nan 0.000 0.501 33 D N 8.685 129.132 120.400 0.079 0.000 2.427 33 D HA 0.268 4.908 4.640 -0.001 0.000 0.226 33 D C -2.587 173.651 176.300 -0.103 0.000 1.076 33 D CA -1.227 52.703 54.000 -0.115 0.000 0.849 33 D CB 1.714 42.481 40.800 -0.056 0.000 1.052 33 D HN 0.333 nan 8.370 nan 0.000 0.515 34 P HA 0.022 nan 4.420 nan 0.000 0.265 34 P C -0.202 176.979 177.300 -0.197 0.000 1.193 34 P CA 0.150 63.173 63.100 -0.128 0.000 0.765 34 P CB 0.618 32.223 31.700 -0.158 0.000 0.823 35 T N 3.451 117.976 114.554 -0.048 0.000 2.909 35 T HA 0.245 4.594 4.350 -0.001 0.000 0.286 35 T C 1.405 176.038 174.700 -0.112 0.000 1.002 35 T CA -0.422 61.632 62.100 -0.077 0.000 1.074 35 T CB 0.647 69.528 68.868 0.022 0.000 0.984 35 T HN 0.135 nan 8.240 nan 0.000 0.495 36 I N 0.947 121.435 120.570 -0.137 0.000 2.956 36 I HA 0.291 4.461 4.170 -0.001 0.000 0.233 36 I C 0.896 176.977 176.117 -0.060 0.000 1.054 36 I CA 0.787 62.050 61.300 -0.062 0.000 1.456 36 I CB -0.469 37.487 38.000 -0.073 0.000 1.297 36 I HN 0.668 nan 8.210 nan 0.000 0.448 37 E N 0.730 120.848 120.200 -0.136 0.000 2.349 37 E HA 0.239 4.588 4.350 -0.001 0.000 0.290 37 E C -1.836 174.637 176.600 -0.213 0.000 0.901 37 E CA -0.368 55.906 56.400 -0.210 0.000 0.800 37 E CB 1.587 31.010 29.700 -0.462 0.000 1.303 37 E HN 0.131 nan 8.360 nan 0.000 0.397 38 D N 1.577 121.899 120.400 -0.130 0.000 2.433 38 D HA 0.449 5.089 4.640 -0.001 0.000 0.236 38 D C -0.821 175.399 176.300 -0.134 0.000 1.026 38 D CA -0.392 53.516 54.000 -0.154 0.000 0.884 38 D CB 2.046 42.780 40.800 -0.111 0.000 1.384 38 D HN 0.368 nan 8.370 nan 0.000 0.477 39 S N 0.109 115.659 115.700 -0.250 0.000 2.568 39 S HA 0.766 5.236 4.470 -0.001 0.000 0.293 39 S C -1.338 173.047 174.600 -0.358 0.000 1.089 39 S CA -0.735 57.374 58.200 -0.151 0.000 0.945 39 S CB 1.307 64.468 63.200 -0.066 0.000 1.077 39 S HN 0.363 nan 8.310 nan 0.000 0.485 40 Y N -0.041 120.246 120.300 -0.021 0.000 2.512 40 Y HA 0.697 5.246 4.550 -0.001 0.000 0.348 40 Y C 0.272 176.160 175.900 -0.020 0.000 0.990 40 Y CA -0.921 57.163 58.100 -0.027 0.000 1.033 40 Y CB 2.289 40.720 38.460 -0.047 0.000 1.259 40 Y HN 0.648 nan 8.280 nan 0.000 0.461 41 R N 2.007 122.583 120.500 0.126 0.000 2.564 41 R HA 0.615 4.955 4.340 -0.001 0.000 0.284 41 R C -1.557 174.780 176.300 0.061 0.000 1.031 41 R CA -1.111 55.032 56.100 0.073 0.000 0.904 41 R CB 2.778 33.102 30.300 0.040 0.000 1.199 41 R HN 0.634 nan 8.270 nan 0.000 0.443 42 K N 1.756 122.184 120.400 0.046 0.000 2.557 42 K HA 0.198 4.518 4.320 -0.001 0.000 0.261 42 K C -1.340 175.278 176.600 0.029 0.000 0.932 42 K CA -0.599 55.707 56.287 0.033 0.000 0.829 42 K CB 2.306 34.819 32.500 0.022 0.000 1.358 42 K HN 0.473 nan 8.250 nan 0.000 0.430 43 Q N 2.220 122.032 119.800 0.021 0.000 2.267 43 Q HA 0.410 4.750 4.340 -0.001 0.000 0.255 43 Q C -0.713 175.288 176.000 0.002 0.000 0.923 43 Q CA -0.718 55.093 55.803 0.014 0.000 0.925 43 Q CB 1.649 30.393 28.738 0.010 0.000 1.195 43 Q HN 0.443 nan 8.270 nan 0.000 0.417 44 V N -0.749 119.155 119.914 -0.017 0.000 3.012 44 V HA 0.561 4.681 4.120 -0.001 0.000 0.307 44 V C -0.624 175.407 176.094 -0.104 0.000 1.166 44 V CA -1.068 61.196 62.300 -0.061 0.000 0.974 44 V CB 1.844 33.615 31.823 -0.088 0.000 1.040 44 V HN 0.419 nan 8.190 nan 0.000 0.428 45 V N 4.746 124.589 119.914 -0.119 0.000 2.406 45 V HA 0.517 4.636 4.120 -0.001 0.000 0.272 45 V C -0.013 175.948 176.094 -0.221 0.000 1.043 45 V CA -0.069 62.159 62.300 -0.119 0.000 0.915 45 V CB 0.943 32.724 31.823 -0.070 0.000 0.988 45 V HN 0.748 nan 8.190 nan 0.000 0.466 46 I N 4.350 124.788 120.570 -0.219 0.000 2.439 46 I HA 0.410 4.580 4.170 -0.001 0.000 0.283 46 I C -0.412 175.621 176.117 -0.140 0.000 1.023 46 I CA -0.507 60.621 61.300 -0.287 0.000 1.100 46 I CB 1.565 39.323 38.000 -0.403 0.000 1.238 46 I HN 0.591 nan 8.210 nan 0.000 0.445 47 D N 5.141 125.484 120.400 -0.095 0.000 2.699 47 D HA -0.177 4.463 4.640 -0.001 0.000 0.239 47 D C 1.175 177.456 176.300 -0.031 0.000 1.136 47 D CA 1.508 55.481 54.000 -0.046 0.000 0.668 47 D CB -1.095 39.686 40.800 -0.032 0.000 1.060 47 D HN 1.128 nan 8.370 nan 0.000 0.429 48 G N 0.076 108.854 108.800 -0.036 0.000 2.196 48 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.268 48 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.268 48 G C 0.148 175.038 174.900 -0.017 0.000 0.975 48 G CA 0.873 45.959 45.100 -0.023 0.000 0.648 48 G HN 0.641 nan 8.290 nan 0.000 0.538 49 E N 0.149 120.338 120.200 -0.019 0.000 2.174 49 E HA 0.524 4.873 4.350 -0.001 0.000 0.282 49 E C 0.587 177.185 176.600 -0.003 0.000 0.992 49 E CA -0.987 55.415 56.400 0.004 0.000 0.803 49 E CB 0.386 30.107 29.700 0.034 0.000 1.090 49 E HN 0.313 nan 8.360 nan 0.000 0.396 50 I N 4.611 125.183 120.570 0.004 0.000 2.517 50 I HA 0.029 4.199 4.170 -0.001 0.000 0.285 50 I C -0.301 175.837 176.117 0.035 0.000 1.106 50 I CA -0.281 61.022 61.300 0.004 0.000 1.402 50 I CB 0.348 38.349 38.000 0.002 0.000 1.399 50 I HN 0.515 nan 8.210 nan 0.000 0.535 51 C N 7.368 126.694 119.300 0.045 0.000 2.417 51 C HA 0.417 4.877 4.460 -0.001 0.000 0.324 51 C C -0.039 175.006 174.990 0.092 0.000 1.240 51 C CA -0.786 58.311 59.018 0.132 0.000 1.632 51 C CB 1.544 29.374 27.740 0.150 0.000 2.241 51 C HN 0.534 nan 8.230 nan 0.000 0.499 52 L N 5.144 126.425 121.223 0.097 0.000 2.255 52 L HA 0.518 4.858 4.340 -0.001 0.000 0.289 52 L C -0.717 176.224 176.870 0.118 0.000 1.046 52 L CA 0.084 54.967 54.840 0.071 0.000 0.816 52 L CB 0.399 42.476 42.059 0.030 0.000 1.197 52 L HN 0.677 nan 8.230 nan 0.000 0.427 53 L N 5.058 126.346 121.223 0.107 0.000 2.265 53 L HA 0.333 4.673 4.340 -0.001 0.000 0.288 53 L C -0.419 176.503 176.870 0.086 0.000 1.058 53 L CA -0.424 54.488 54.840 0.120 0.000 0.809 53 L CB 1.206 43.319 42.059 0.090 0.000 1.179 53 L HN 0.478 nan 8.230 nan 0.000 0.429 54 D N 5.063 125.517 120.400 0.089 0.000 2.414 54 D HA 0.478 5.118 4.640 -0.001 0.000 0.232 54 D C -0.291 176.057 176.300 0.080 0.000 1.070 54 D CA -0.038 54.005 54.000 0.071 0.000 0.839 54 D CB 1.971 42.801 40.800 0.051 0.000 1.079 54 D HN 0.267 nan 8.370 nan 0.000 0.521 55 I N 2.594 123.225 120.570 0.101 0.000 2.362 55 I HA 0.224 4.393 4.170 -0.001 0.000 0.289 55 I C -0.435 175.767 176.117 0.141 0.000 0.994 55 I CA -1.037 60.335 61.300 0.120 0.000 1.158 55 I CB 1.838 39.903 38.000 0.108 0.000 1.315 55 I HN 0.042 nan 8.210 nan 0.000 0.451 56 L N 6.471 127.751 121.223 0.095 0.000 2.257 56 L HA 0.391 4.730 4.340 -0.001 0.000 0.290 56 L C -0.450 176.482 176.870 0.103 0.000 1.044 56 L CA 0.115 55.003 54.840 0.081 0.000 0.810 56 L CB 0.882 42.973 42.059 0.053 0.000 1.193 56 L HN 0.445 nan 8.230 nan 0.000 0.425 57 D N 3.250 123.725 120.400 0.125 0.000 2.396 57 D HA 0.308 4.947 4.640 -0.001 0.000 0.225 57 D C -0.208 176.134 176.300 0.070 0.000 1.121 57 D CA -0.112 53.963 54.000 0.125 0.000 0.853 57 D CB 0.854 41.781 40.800 0.212 0.000 1.043 57 D HN 0.665 nan 8.370 nan 0.000 0.500 58 T N 0.455 115.053 114.554 0.074 0.000 2.912 58 T HA 0.739 5.089 4.350 -0.001 0.000 0.280 58 T C 0.344 175.097 174.700 0.088 0.000 0.989 58 T CA -0.979 61.165 62.100 0.074 0.000 0.995 58 T CB 1.422 70.362 68.868 0.119 0.000 1.077 58 T HN 0.350 nan 8.240 nan 0.000 0.531 59 A N 0.201 123.087 122.820 0.109 0.000 2.401 59 A HA 0.596 4.916 4.320 -0.001 0.000 0.259 59 A C 1.346 179.039 177.584 0.182 0.000 1.103 59 A CA -0.178 51.951 52.037 0.153 0.000 0.789 59 A CB -0.141 18.973 19.000 0.190 0.000 1.035 59 A HN 1.178 nan 8.150 nan 0.000 0.491 60 G N 0.627 109.540 108.800 0.189 0.000 2.709 60 G HA2 0.109 4.069 3.960 -0.001 0.000 0.208 60 G HA3 0.109 4.069 3.960 -0.001 0.000 0.208 60 G C 0.557 175.596 174.900 0.232 0.000 1.129 60 G CA -0.108 45.115 45.100 0.204 0.000 0.793 60 G HN 0.742 nan 8.290 nan 0.000 0.524 61 Q N 0.677 120.628 119.800 0.251 0.000 2.286 61 Q HA 0.155 4.494 4.340 -0.001 0.000 0.267 61 Q C 0.646 176.735 176.000 0.149 0.000 1.028 61 Q CA -0.186 55.746 55.803 0.215 0.000 0.901 61 Q CB 1.314 30.222 28.738 0.283 0.000 1.183 61 Q HN 0.252 nan 8.270 nan 0.000 0.392 62 E N 1.876 122.130 120.200 0.089 0.000 2.130 62 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 62 E C 1.476 178.068 176.600 -0.013 0.000 0.998 62 E CA 1.451 57.880 56.400 0.048 0.000 0.806 62 E CB 0.071 29.787 29.700 0.027 0.000 0.738 62 E HN 0.661 nan 8.360 nan 0.000 0.459 63 E N -0.700 119.424 120.200 -0.127 0.000 2.204 63 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 63 E C 0.570 176.991 176.600 -0.298 0.000 0.990 63 E CA 0.875 57.100 56.400 -0.292 0.000 0.821 63 E CB 0.056 29.431 29.700 -0.540 0.000 0.750 63 E HN 0.378 nan 8.360 nan 0.000 0.477 64 Y N -0.681 119.649 120.300 0.050 0.000 2.507 64 Y HA 0.160 4.712 4.550 0.004 0.000 0.254 64 Y C 1.750 177.687 175.900 0.061 0.000 1.171 64 Y CA 0.309 58.437 58.100 0.047 0.000 1.238 64 Y CB 0.689 39.174 38.460 0.042 0.000 1.148 64 Y HN 0.064 nan 8.280 nan 0.000 0.525 65 S N -0.794 115.011 115.700 0.175 0.000 2.577 65 S HA 0.439 4.908 4.470 -0.001 0.000 0.219 65 S C 0.961 175.641 174.600 0.132 0.000 0.962 65 S CA -0.206 58.088 58.200 0.156 0.000 0.921 65 S CB -0.378 62.905 63.200 0.139 0.000 0.789 65 S HN 0.179 nan 8.310 nan 0.000 0.497 66 A N 0.641 123.534 122.820 0.122 0.000 2.511 66 A HA 0.507 4.826 4.320 -0.001 0.000 0.242 66 A C 1.436 179.109 177.584 0.148 0.000 1.069 66 A CA 0.631 52.733 52.037 0.109 0.000 0.763 66 A CB -0.941 18.116 19.000 0.094 0.000 1.001 66 A HN 1.927 nan 8.150 nan 0.000 0.498 67 M N 1.166 120.845 119.600 0.132 0.000 2.907 67 M HA -0.226 4.253 4.480 -0.001 0.000 0.186 67 M C 1.363 177.812 176.300 0.249 0.000 0.631 67 M CA 2.636 58.032 55.300 0.159 0.000 0.700 67 M CB -3.071 29.637 32.600 0.179 0.000 2.523 67 M HN 1.155 nan 8.290 nan 0.000 0.323 68 R N 0.758 121.390 120.500 0.219 0.000 2.117 68 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 68 R C 1.735 178.169 176.300 0.224 0.000 1.143 68 R CA 2.335 58.577 56.100 0.236 0.000 0.968 68 R CB -0.225 30.187 30.300 0.186 0.000 0.863 68 R HN 0.854 nan 8.270 nan 0.000 0.444 69 D N 0.095 120.587 120.400 0.153 0.000 2.144 69 D HA -0.178 4.462 4.640 -0.001 0.000 0.199 69 D C 1.935 178.297 176.300 0.104 0.000 0.984 69 D CA 0.986 55.054 54.000 0.113 0.000 0.834 69 D CB -0.142 40.696 40.800 0.063 0.000 0.955 69 D HN 0.322 nan 8.370 nan 0.000 0.465 70 Q N -0.102 119.741 119.800 0.072 0.000 2.083 70 Q HA -0.101 4.239 4.340 -0.001 0.000 0.198 70 Q C 2.209 178.210 176.000 0.001 0.000 0.969 70 Q CA 0.872 56.667 55.803 -0.014 0.000 0.838 70 Q CB -0.693 27.970 28.738 -0.124 0.000 0.900 70 Q HN 0.482 nan 8.270 nan 0.000 0.436 71 Y N 0.300 120.640 120.300 0.065 0.000 2.293 71 Y HA -0.032 4.517 4.550 -0.002 0.000 0.291 71 Y C 2.217 178.168 175.900 0.084 0.000 1.137 71 Y CA 0.871 59.010 58.100 0.065 0.000 1.202 71 Y CB -0.177 38.322 38.460 0.065 0.000 0.990 71 Y HN 0.061 nan 8.280 nan 0.000 0.537 72 M N -1.088 118.677 119.600 0.276 0.000 2.562 72 M HA -0.123 4.357 4.480 -0.001 0.000 0.257 72 M C 2.028 178.478 176.300 0.251 0.000 1.099 72 M CA 0.978 56.446 55.300 0.279 0.000 1.099 72 M CB -0.097 32.711 32.600 0.346 0.000 1.427 72 M HN 0.096 nan 8.290 nan 0.000 0.489 73 R N 0.122 120.723 120.500 0.167 0.000 2.091 73 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 73 R C 2.092 178.464 176.300 0.119 0.000 1.136 73 R CA 2.030 58.206 56.100 0.127 0.000 0.959 73 R CB -0.532 29.808 30.300 0.066 0.000 0.856 73 R HN 0.460 nan 8.270 nan 0.000 0.437 74 T N -2.387 112.222 114.554 0.093 0.000 3.148 74 T HA 0.096 4.445 4.350 -0.001 0.000 0.253 74 T C 0.951 175.674 174.700 0.039 0.000 1.134 74 T CA 0.154 62.289 62.100 0.059 0.000 1.051 74 T CB 0.183 69.076 68.868 0.041 0.000 0.959 74 T HN 0.197 nan 8.240 nan 0.000 0.525 75 G N 0.922 109.748 108.800 0.043 0.000 2.305 75 G HA2 0.234 4.193 3.960 -0.001 0.000 0.243 75 G HA3 0.234 4.193 3.960 -0.001 0.000 0.243 75 G C 0.324 175.165 174.900 -0.098 0.000 1.288 75 G CA -0.466 44.540 45.100 -0.157 0.000 0.901 75 G HN 0.510 nan 8.290 nan 0.000 0.516 76 E N 1.105 121.221 120.200 -0.140 0.000 2.364 76 E HA 0.216 4.565 4.350 -0.001 0.000 0.196 76 E C 1.242 177.812 176.600 -0.050 0.000 0.990 76 E CA 0.487 56.858 56.400 -0.048 0.000 0.886 76 E CB 0.690 30.389 29.700 -0.002 0.000 0.866 76 E HN 0.586 nan 8.360 nan 0.000 0.493 77 G N 0.202 108.880 108.800 -0.204 0.000 2.718 77 G HA2 0.539 4.499 3.960 -0.001 0.000 0.295 77 G HA3 0.539 4.499 3.960 -0.001 0.000 0.295 77 G C -1.632 173.048 174.900 -0.368 0.000 1.421 77 G CA -0.750 44.296 45.100 -0.090 0.000 0.902 77 G HN -0.024 nan 8.290 nan 0.000 0.501 78 F N 0.266 120.223 119.950 0.011 0.000 2.529 78 F HA 0.515 5.041 4.527 -0.001 0.000 0.320 78 F C 0.183 175.967 175.800 -0.027 0.000 1.118 78 F CA -0.829 57.174 58.000 0.005 0.000 0.915 78 F CB 2.445 41.452 39.000 0.010 0.000 1.161 78 F HN 0.084 nan 8.300 nan 0.000 0.445 79 L N 3.355 124.613 121.223 0.058 0.000 2.260 79 L HA 0.333 4.672 4.340 -0.001 0.000 0.289 79 L C -0.594 176.291 176.870 0.027 0.000 1.057 79 L CA -0.476 54.343 54.840 -0.036 0.000 0.811 79 L CB 1.116 43.035 42.059 -0.234 0.000 1.184 79 L HN 0.667 nan 8.230 nan 0.000 0.429 80 C N 5.081 124.417 119.300 0.060 0.000 2.225 80 C HA 0.483 4.943 4.460 -0.001 0.000 0.328 80 C C 0.353 175.393 174.990 0.083 0.000 1.187 80 C CA -0.466 58.596 59.018 0.074 0.000 1.665 80 C CB 0.070 27.894 27.740 0.142 0.000 2.253 80 C HN 0.512 nan 8.230 nan 0.000 0.497 81 V N 7.071 126.984 119.914 -0.002 0.000 2.435 81 V HA 0.626 4.745 4.120 -0.001 0.000 0.290 81 V C -0.101 176.041 176.094 0.080 0.000 1.030 81 V CA -0.352 61.935 62.300 -0.022 0.000 0.881 81 V CB 1.082 32.843 31.823 -0.103 0.000 0.983 81 V HN 0.756 nan 8.190 nan 0.000 0.445 82 F N 2.229 122.216 119.950 0.062 0.000 2.654 82 F HA 0.998 5.524 4.527 -0.001 0.000 0.334 82 F C -0.076 175.770 175.800 0.076 0.000 1.078 82 F CA -1.389 56.667 58.000 0.094 0.000 0.986 82 F CB 1.610 40.739 39.000 0.214 0.000 1.362 82 F HN 0.557 nan 8.300 nan 0.000 0.498 83 A N 1.515 124.407 122.820 0.119 0.000 2.317 83 A HA 0.581 4.900 4.320 -0.001 0.000 0.327 83 A C 0.459 178.136 177.584 0.154 0.000 1.178 83 A CA -0.566 51.468 52.037 -0.005 0.000 0.817 83 A CB 0.435 19.447 19.000 0.021 0.000 1.189 83 A HN 1.074 nan 8.150 nan 0.000 0.489 84 I N 0.675 121.262 120.570 0.028 0.000 2.916 84 I HA -0.083 4.086 4.170 -0.001 0.000 0.267 84 I C 0.997 177.172 176.117 0.098 0.000 1.263 84 I CA 1.451 62.831 61.300 0.134 0.000 1.471 84 I CB -0.493 37.540 38.000 0.056 0.000 1.089 84 I HN 0.538 nan 8.210 nan 0.000 0.468 85 N N 1.285 120.028 118.700 0.072 0.000 2.273 85 N HA 0.049 4.789 4.740 -0.001 0.000 0.231 85 N C -0.457 175.097 175.510 0.073 0.000 1.134 85 N CA -0.192 52.890 53.050 0.054 0.000 0.856 85 N CB -0.650 37.854 38.487 0.029 0.000 1.068 85 N HN 0.687 nan 8.380 nan 0.000 0.510 86 N N -0.353 118.419 118.700 0.119 0.000 2.675 86 N HA 0.133 4.873 4.740 -0.001 0.000 0.254 86 N C -0.271 175.339 175.510 0.167 0.000 1.224 86 N CA -0.111 53.016 53.050 0.128 0.000 0.777 86 N CB 0.834 39.397 38.487 0.127 0.000 1.256 86 N HN -0.173 nan 8.380 nan 0.000 0.531 87 T N 1.164 115.788 114.554 0.117 0.000 2.720 87 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 87 T C 1.755 176.549 174.700 0.156 0.000 1.037 87 T CA 1.326 63.499 62.100 0.122 0.000 1.144 87 T CB -0.068 68.842 68.868 0.070 0.000 0.864 87 T HN 0.378 nan 8.240 nan 0.000 0.444 88 K N 1.776 122.249 120.400 0.122 0.000 2.103 88 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 88 K C 2.450 179.137 176.600 0.145 0.000 1.048 88 K CA 1.884 58.238 56.287 0.111 0.000 0.930 88 K CB -0.641 31.913 32.500 0.090 0.000 0.716 88 K HN 0.434 nan 8.250 nan 0.000 0.444 89 S N -0.640 115.174 115.700 0.190 0.000 2.399 89 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 89 S C 2.021 176.781 174.600 0.266 0.000 1.022 89 S CA 0.898 59.241 58.200 0.238 0.000 0.983 89 S CB -0.722 62.632 63.200 0.257 0.000 0.803 89 S HN 0.368 nan 8.310 nan 0.000 0.480 90 F N 2.654 122.619 119.950 0.026 0.000 2.163 90 F HA 0.113 4.639 4.527 -0.001 0.000 0.297 90 F C 2.263 177.987 175.800 -0.127 0.000 1.094 90 F CA 1.557 59.389 58.000 -0.281 0.000 1.290 90 F CB -0.472 38.198 39.000 -0.550 0.000 1.017 90 F HN 0.209 nan 8.300 nan 0.000 0.483 91 E N -0.259 119.896 120.200 -0.076 0.000 2.204 91 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 91 E C 1.500 178.053 176.600 -0.080 0.000 0.990 91 E CA 1.229 57.544 56.400 -0.142 0.000 0.821 91 E CB -0.225 29.460 29.700 -0.025 0.000 0.750 91 E HN 0.432 nan 8.360 nan 0.000 0.477 92 D N 0.460 120.881 120.400 0.035 0.000 2.312 92 D HA -0.070 4.570 4.640 -0.001 0.000 0.211 92 D C 1.756 178.190 176.300 0.223 0.000 0.964 92 D CA 0.309 54.388 54.000 0.133 0.000 0.877 92 D CB 0.056 41.016 40.800 0.267 0.000 0.924 92 D HN 0.129 nan 8.370 nan 0.000 0.515 93 I N 0.803 121.475 120.570 0.170 0.000 2.248 93 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 93 I C 1.907 178.162 176.117 0.231 0.000 1.107 93 I CA 1.400 62.848 61.300 0.247 0.000 1.373 93 I CB -0.896 37.160 38.000 0.093 0.000 1.055 93 I HN 0.119 nan 8.210 nan 0.000 0.418 94 H N 0.690 119.780 119.070 0.034 0.000 2.422 94 H HA -0.157 4.398 4.556 -0.001 0.000 0.298 94 H C 2.286 177.579 175.328 -0.059 0.000 1.098 94 H CA 1.244 57.299 56.048 0.012 0.000 1.315 94 H CB -0.166 29.593 29.762 -0.007 0.000 1.382 94 H HN 0.431 nan 8.280 nan 0.000 0.523 95 Q N -0.818 118.980 119.800 -0.004 0.000 2.084 95 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 95 Q C 1.534 177.351 176.000 -0.305 0.000 0.978 95 Q CA 1.612 57.288 55.803 -0.211 0.000 0.844 95 Q CB -0.121 28.390 28.738 -0.378 0.000 0.898 95 Q HN 0.579 nan 8.270 nan 0.000 0.426 96 Y N -0.051 120.235 120.300 -0.025 0.000 2.220 96 Y HA -0.123 4.427 4.550 -0.001 0.000 0.291 96 Y C 2.474 178.288 175.900 -0.142 0.000 1.129 96 Y CA 1.103 59.172 58.100 -0.051 0.000 1.161 96 Y CB -0.163 38.297 38.460 0.000 0.000 0.997 96 Y HN -0.009 nan 8.280 nan 0.000 0.522 97 R N 0.824 121.283 120.500 -0.068 0.000 2.105 97 R HA -0.188 4.151 4.340 -0.001 0.000 0.239 97 R C 1.802 177.955 176.300 -0.245 0.000 1.135 97 R CA 1.925 57.868 56.100 -0.262 0.000 0.967 97 R CB -0.130 29.850 30.300 -0.533 0.000 0.861 97 R HN 0.403 nan 8.270 nan 0.000 0.442 98 E N -0.177 119.914 120.200 -0.182 0.000 2.072 98 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 98 E C 1.998 178.514 176.600 -0.140 0.000 0.985 98 E CA 1.280 57.593 56.400 -0.146 0.000 0.801 98 E CB -0.068 29.570 29.700 -0.103 0.000 0.750 98 E HN 0.432 nan 8.360 nan 0.000 0.452 99 Q N 0.803 120.518 119.800 -0.141 0.000 2.084 99 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 99 Q C 2.158 178.065 176.000 -0.156 0.000 0.978 99 Q CA 1.324 57.057 55.803 -0.117 0.000 0.844 99 Q CB -0.052 28.633 28.738 -0.088 0.000 0.898 99 Q HN 0.303 nan 8.270 nan 0.000 0.426 100 I N 0.642 121.059 120.570 -0.255 0.000 2.179 100 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 100 I C 2.388 178.319 176.117 -0.310 0.000 1.088 100 I CA 1.381 62.404 61.300 -0.462 0.000 1.357 100 I CB -0.244 37.311 38.000 -0.742 0.000 1.051 100 I HN 0.156 nan 8.210 nan 0.000 0.409 101 K N 0.395 120.655 120.400 -0.234 0.000 2.063 101 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 101 K C 2.299 178.837 176.600 -0.104 0.000 1.048 101 K CA 1.372 57.566 56.287 -0.155 0.000 0.928 101 K CB -0.199 32.218 32.500 -0.138 0.000 0.713 101 K HN 0.303 nan 8.250 nan 0.000 0.442 102 R N 0.513 120.955 120.500 -0.097 0.000 2.073 102 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 102 R C 2.516 178.789 176.300 -0.044 0.000 1.134 102 R CA 1.750 57.814 56.100 -0.061 0.000 0.952 102 R CB -0.612 29.656 30.300 -0.054 0.000 0.850 102 R HN 0.203 nan 8.270 nan 0.000 0.433 103 V N -0.613 119.270 119.914 -0.052 0.000 2.515 103 V HA -0.097 4.022 4.120 -0.001 0.000 0.250 103 V C 1.506 177.605 176.094 0.008 0.000 1.058 103 V CA 1.512 63.807 62.300 -0.009 0.000 1.064 103 V CB -0.259 31.577 31.823 0.022 0.000 0.675 103 V HN 0.083 nan 8.190 nan 0.000 0.461 104 K N -0.258 120.130 120.400 -0.019 0.000 2.367 104 K HA 0.134 4.454 4.320 -0.001 0.000 0.194 104 K C 0.749 177.350 176.600 0.002 0.000 1.027 104 K CA 0.688 56.981 56.287 0.010 0.000 1.075 104 K CB -0.484 32.020 32.500 0.007 0.000 0.845 104 K HN 0.617 nan 8.250 nan 0.000 0.529 105 D N 1.244 121.635 120.400 -0.015 0.000 2.697 105 D HA -0.170 4.470 4.640 -0.001 0.000 0.235 105 D C -1.095 175.203 176.300 -0.004 0.000 1.167 105 D CA 0.696 54.690 54.000 -0.011 0.000 0.656 105 D CB -0.853 39.947 40.800 -0.001 0.000 1.025 105 D HN 0.121 nan 8.370 nan 0.000 0.419 106 S N -0.437 115.254 115.700 -0.015 0.000 2.537 106 S HA 0.411 4.881 4.470 -0.001 0.000 0.270 106 S C -0.139 174.449 174.600 -0.020 0.000 1.142 106 S CA -0.645 57.555 58.200 0.001 0.000 0.870 106 S CB 1.558 64.775 63.200 0.027 0.000 1.112 106 S HN 0.021 nan 8.310 nan 0.000 0.466 107 D N 1.629 122.026 120.400 -0.004 0.000 2.349 107 D HA 0.164 4.804 4.640 -0.001 0.000 0.214 107 D C -0.449 175.852 176.300 0.002 0.000 1.063 107 D CA 0.410 54.399 54.000 -0.018 0.000 0.847 107 D CB 0.325 41.120 40.800 -0.009 0.000 0.933 107 D HN 0.554 nan 8.370 nan 0.000 0.513 108 D N 0.806 121.233 120.400 0.044 0.000 2.443 108 D HA 0.151 4.791 4.640 -0.001 0.000 0.281 108 D C -1.189 175.197 176.300 0.144 0.000 1.210 108 D CA -0.368 53.693 54.000 0.102 0.000 0.875 108 D CB 0.562 41.440 40.800 0.130 0.000 1.125 108 D HN -0.316 nan 8.370 nan 0.000 0.503 109 V N 3.343 123.295 119.914 0.063 0.000 2.459 109 V HA 0.499 4.619 4.120 -0.001 0.000 0.295 109 V C -2.048 174.096 176.094 0.082 0.000 1.029 109 V CA -2.025 60.299 62.300 0.040 0.000 0.874 109 V CB 1.863 33.685 31.823 -0.001 0.000 0.985 109 V HN 0.335 nan 8.190 nan 0.000 0.438 110 P HA 0.213 nan 4.420 nan 0.000 0.263 110 P C -0.552 176.841 177.300 0.155 0.000 1.195 110 P CA 0.424 63.592 63.100 0.113 0.000 0.762 110 P CB 0.326 32.072 31.700 0.076 0.000 0.799 111 M N 2.835 122.511 119.600 0.126 0.000 2.520 111 M HA 0.474 4.953 4.480 -0.001 0.000 0.280 111 M C -1.945 174.417 176.300 0.104 0.000 1.232 111 M CA -0.861 54.519 55.300 0.133 0.000 0.892 111 M CB 2.188 34.850 32.600 0.103 0.000 1.728 111 M HN -0.084 nan 8.290 nan 0.000 0.475 112 V N 3.265 123.232 119.914 0.088 0.000 2.709 112 V HA 0.500 4.620 4.120 -0.001 0.000 0.308 112 V C -1.185 174.976 176.094 0.112 0.000 1.062 112 V CA -0.836 61.509 62.300 0.075 0.000 0.901 112 V CB 1.977 33.797 31.823 -0.006 0.000 1.003 112 V HN 0.756 nan 8.190 nan 0.000 0.425 113 L N 5.882 127.225 121.223 0.200 0.000 2.290 113 L HA 0.627 4.967 4.340 -0.001 0.000 0.284 113 L C -0.462 176.576 176.870 0.280 0.000 1.078 113 L CA 0.379 55.410 54.840 0.319 0.000 0.815 113 L CB 1.326 43.658 42.059 0.455 0.000 1.162 113 L HN 0.469 nan 8.230 nan 0.000 0.435 114 V N 4.754 124.763 119.914 0.159 0.000 2.409 114 V HA 0.594 4.713 4.120 -0.001 0.000 0.291 114 V C 0.555 176.469 176.094 -0.299 0.000 1.020 114 V CA -0.484 61.758 62.300 -0.096 0.000 0.848 114 V CB 1.408 33.115 31.823 -0.193 0.000 0.990 114 V HN 0.889 nan 8.190 nan 0.000 0.430 115 G N 3.073 111.622 108.800 -0.418 0.000 2.504 115 G HA2 0.396 4.356 3.960 -0.001 0.000 0.326 115 G HA3 0.396 4.356 3.960 -0.001 0.000 0.326 115 G C -0.371 174.232 174.900 -0.495 0.000 1.073 115 G CA -0.311 44.286 45.100 -0.839 0.000 1.030 115 G HN 0.616 nan 8.290 nan 0.000 0.448 116 N N 1.218 119.636 118.700 -0.470 0.000 2.458 116 N HA 0.328 5.068 4.740 -0.001 0.000 0.271 116 N C 0.627 176.025 175.510 -0.187 0.000 1.210 116 N CA -0.544 52.348 53.050 -0.264 0.000 0.978 116 N CB 0.559 38.924 38.487 -0.203 0.000 1.206 116 N HN 0.488 nan 8.380 nan 0.000 0.536 117 K N -0.153 120.168 120.400 -0.133 0.000 3.251 117 K HA -0.164 4.156 4.320 -0.001 0.000 0.282 117 K C -0.090 176.455 176.600 -0.092 0.000 1.201 117 K CA 0.366 56.596 56.287 -0.096 0.000 0.827 117 K CB -2.501 29.963 32.500 -0.060 0.000 1.286 117 K HN 0.446 nan 8.250 nan 0.000 0.503 118 C N 1.594 120.828 119.300 -0.110 0.000 2.539 118 C HA -0.030 4.429 4.460 -0.001 0.000 0.271 118 C C 2.167 177.109 174.990 -0.080 0.000 1.412 118 C CA 0.647 59.613 59.018 -0.087 0.000 1.729 118 C CB -0.941 26.742 27.740 -0.095 0.000 1.739 118 C HN 0.609 nan 8.230 nan 0.000 0.570 119 D N 0.571 120.913 120.400 -0.096 0.000 2.269 119 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 119 D C 0.651 176.911 176.300 -0.066 0.000 0.963 119 D CA 0.610 54.555 54.000 -0.092 0.000 0.864 119 D CB 0.009 40.731 40.800 -0.130 0.000 0.936 119 D HN 0.413 nan 8.370 nan 0.000 0.505 120 L N 0.528 121.718 121.223 -0.055 0.000 2.375 120 L HA 0.348 4.687 4.340 -0.001 0.000 0.271 120 L C 1.427 178.283 176.870 -0.024 0.000 1.107 120 L CA -0.452 54.368 54.840 -0.033 0.000 0.806 120 L CB 1.614 43.659 42.059 -0.023 0.000 1.146 120 L HN -0.076 nan 8.230 nan 0.000 0.447 121 A N 2.316 125.126 122.820 -0.016 0.000 2.147 121 A HA 0.256 4.575 4.320 -0.001 0.000 0.211 121 A C 1.380 178.960 177.584 -0.006 0.000 1.160 121 A CA 0.635 52.664 52.037 -0.012 0.000 0.781 121 A CB -0.038 18.955 19.000 -0.011 0.000 0.842 121 A HN 0.725 nan 8.150 nan 0.000 0.475 122 A N 0.712 123.531 122.820 -0.002 0.000 3.074 122 A HA 0.346 4.665 4.320 -0.001 0.000 0.251 122 A C 0.675 178.263 177.584 0.006 0.000 1.695 122 A CA -0.426 51.614 52.037 0.004 0.000 1.343 122 A CB -0.822 18.184 19.000 0.009 0.000 1.078 122 A HN 0.451 nan 8.150 nan 0.000 0.644 123 R N 0.679 121.180 120.500 0.002 0.000 2.401 123 R HA 0.199 4.539 4.340 -0.001 0.000 0.299 123 R C 0.887 177.186 176.300 -0.001 0.000 1.064 123 R CA 1.026 57.128 56.100 0.004 0.000 1.000 123 R CB 0.438 30.737 30.300 -0.001 0.000 0.973 123 R HN 0.464 nan 8.270 nan 0.000 0.438 124 T N -0.319 114.236 114.554 0.001 0.000 2.975 124 T HA 0.159 4.508 4.350 -0.001 0.000 0.257 124 T C 0.120 174.784 174.700 -0.061 0.000 1.003 124 T CA -0.249 61.841 62.100 -0.016 0.000 0.932 124 T CB 0.546 69.415 68.868 0.003 0.000 1.087 124 T HN 0.213 nan 8.240 nan 0.000 0.512 125 V N 3.197 123.068 119.914 -0.072 0.000 2.334 125 V HA 0.435 4.555 4.120 -0.001 0.000 0.281 125 V C -0.315 175.693 176.094 -0.143 0.000 1.016 125 V CA -1.060 61.109 62.300 -0.218 0.000 0.832 125 V CB 1.263 32.893 31.823 -0.322 0.000 0.999 125 V HN 0.320 nan 8.190 nan 0.000 0.439 126 E N 2.025 122.125 120.200 -0.167 0.000 2.366 126 E HA 0.151 4.500 4.350 -0.001 0.000 0.266 126 E C 1.330 177.868 176.600 -0.102 0.000 1.051 126 E CA 0.022 56.364 56.400 -0.096 0.000 0.884 126 E CB 1.460 31.111 29.700 -0.082 0.000 1.006 126 E HN 0.573 nan 8.360 nan 0.000 0.417 127 S N 2.300 117.999 115.700 -0.002 0.000 2.372 127 S HA -0.272 4.197 4.470 -0.001 0.000 0.227 127 S C 1.813 176.380 174.600 -0.055 0.000 1.044 127 S CA 1.969 60.214 58.200 0.075 0.000 1.050 127 S CB 0.031 63.321 63.200 0.149 0.000 0.901 127 S HN 0.461 nan 8.310 nan 0.000 0.447 128 R N 1.013 121.481 120.500 -0.053 0.000 2.105 128 R HA -0.024 4.316 4.340 -0.001 0.000 0.239 128 R C 2.411 178.637 176.300 -0.123 0.000 1.135 128 R CA 1.969 58.029 56.100 -0.067 0.000 0.967 128 R CB -0.678 29.596 30.300 -0.042 0.000 0.861 128 R HN 0.587 nan 8.270 nan 0.000 0.442 129 Q N -0.849 118.845 119.800 -0.176 0.000 2.050 129 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 129 Q C 2.083 177.962 176.000 -0.202 0.000 0.980 129 Q CA 1.842 57.527 55.803 -0.197 0.000 0.840 129 Q CB -0.219 28.310 28.738 -0.348 0.000 0.898 129 Q HN 0.484 nan 8.270 nan 0.000 0.424 130 A N 0.756 123.319 122.820 -0.428 0.000 1.929 130 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 130 A C 1.950 179.235 177.584 -0.499 0.000 1.176 130 A CA 1.074 52.805 52.037 -0.511 0.000 0.628 130 A CB -0.336 18.050 19.000 -1.023 0.000 0.816 130 A HN 0.319 nan 8.150 nan 0.000 0.444 131 Q N -0.227 119.329 119.800 -0.407 0.000 2.096 131 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 131 Q C 1.382 177.331 176.000 -0.085 0.000 0.982 131 Q CA 1.598 57.324 55.803 -0.130 0.000 0.850 131 Q CB -0.246 28.484 28.738 -0.013 0.000 0.901 131 Q HN 0.585 nan 8.270 nan 0.000 0.422 132 D N 0.440 120.784 120.400 -0.094 0.000 2.144 132 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 132 D C 1.809 178.039 176.300 -0.117 0.000 0.978 132 D CA 0.650 54.606 54.000 -0.074 0.000 0.833 132 D CB -0.142 40.625 40.800 -0.055 0.000 0.961 132 D HN 0.101 nan 8.370 nan 0.000 0.470 133 L N 0.989 122.127 121.223 -0.141 0.000 2.027 133 L HA -0.022 4.318 4.340 -0.001 0.000 0.206 133 L C 2.124 178.725 176.870 -0.449 0.000 1.074 133 L CA 1.760 56.414 54.840 -0.310 0.000 0.745 133 L CB -0.902 40.996 42.059 -0.268 0.000 0.898 133 L HN -0.026 nan 8.230 nan 0.000 0.433 134 A N -0.264 122.437 122.820 -0.199 0.000 1.908 134 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 134 A C 2.557 180.130 177.584 -0.019 0.000 1.181 134 A CA 1.972 53.984 52.037 -0.042 0.000 0.627 134 A CB -0.744 18.325 19.000 0.116 0.000 0.818 134 A HN 0.533 nan 8.150 nan 0.000 0.445 135 R N 0.303 120.783 120.500 -0.034 0.000 2.091 135 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 135 R C 2.458 178.754 176.300 -0.007 0.000 1.136 135 R CA 2.115 58.213 56.100 -0.002 0.000 0.959 135 R CB -0.346 29.949 30.300 -0.008 0.000 0.856 135 R HN 0.664 nan 8.270 nan 0.000 0.437 136 S N -0.623 115.028 115.700 -0.080 0.000 2.399 136 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 136 S C 1.519 176.178 174.600 0.099 0.000 1.022 136 S CA 0.785 58.960 58.200 -0.042 0.000 0.983 136 S CB -0.321 62.807 63.200 -0.120 0.000 0.803 136 S HN 0.420 nan 8.310 nan 0.000 0.480 137 Y N 1.849 122.150 120.300 0.002 0.000 2.523 137 Y HA 0.387 4.937 4.550 -0.001 0.000 0.279 137 Y C 2.047 177.955 175.900 0.013 0.000 1.139 137 Y CA -0.899 57.195 58.100 -0.010 0.000 1.296 137 Y CB -0.911 37.533 38.460 -0.027 0.000 1.045 137 Y HN 0.438 nan 8.280 nan 0.000 0.538 138 G N 1.494 110.396 108.800 0.169 0.000 2.198 138 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 138 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 138 G C 0.139 175.112 174.900 0.122 0.000 1.042 138 G CA 0.504 45.674 45.100 0.117 0.000 0.791 138 G HN 0.494 nan 8.290 nan 0.000 0.502 139 I N -3.463 117.195 120.570 0.147 0.000 2.934 139 I HA 0.845 5.015 4.170 -0.001 0.000 0.306 139 I C -2.580 173.621 176.117 0.140 0.000 1.110 139 I CA -3.392 57.995 61.300 0.144 0.000 1.019 139 I CB 2.072 40.177 38.000 0.175 0.000 1.227 139 I HN -0.123 nan 8.210 nan 0.000 0.434 140 P HA 0.150 nan 4.420 nan 0.000 0.274 140 P C -1.691 175.726 177.300 0.194 0.000 1.231 140 P CA 0.242 63.417 63.100 0.125 0.000 0.790 140 P CB 0.208 31.952 31.700 0.072 0.000 0.951 141 Y N 2.793 123.129 120.300 0.059 0.000 2.335 141 Y HA 0.626 5.175 4.550 -0.001 0.000 0.338 141 Y C -0.926 174.993 175.900 0.032 0.000 0.977 141 Y CA -0.895 57.248 58.100 0.071 0.000 1.114 141 Y CB 0.723 39.240 38.460 0.095 0.000 1.182 141 Y HN 0.202 nan 8.280 nan 0.000 0.463 142 I N 5.842 126.066 120.570 -0.578 0.000 2.569 142 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 142 I C -0.813 174.862 176.117 -0.738 0.000 1.088 142 I CA -0.881 60.084 61.300 -0.558 0.000 1.047 142 I CB 2.234 40.070 38.000 -0.275 0.000 1.237 142 I HN 0.549 nan 8.210 nan 0.000 0.421 143 E N 3.886 123.718 120.200 -0.613 0.000 2.266 143 E HA 0.504 4.853 4.350 -0.001 0.000 0.277 143 E C -0.579 175.855 176.600 -0.276 0.000 1.018 143 E CA -0.412 55.735 56.400 -0.422 0.000 0.840 143 E CB 2.000 31.532 29.700 -0.281 0.000 1.082 143 E HN 0.663 nan 8.360 nan 0.000 0.395 144 T N -1.303 113.106 114.554 -0.241 0.000 2.896 144 T HA 0.501 4.851 4.350 -0.001 0.000 0.297 144 T C -0.583 174.020 174.700 -0.162 0.000 1.108 144 T CA -0.935 61.052 62.100 -0.188 0.000 1.004 144 T CB 1.805 70.562 68.868 -0.185 0.000 1.159 144 T HN 0.225 nan 8.240 nan 0.000 0.499 145 S N -0.046 115.567 115.700 -0.145 0.000 2.756 145 S HA 0.597 5.066 4.470 -0.001 0.000 0.303 145 S C 1.183 175.693 174.600 -0.150 0.000 1.135 145 S CA -0.190 57.918 58.200 -0.154 0.000 1.066 145 S CB 0.697 63.794 63.200 -0.171 0.000 1.008 145 S HN 1.149 nan 8.310 nan 0.000 0.482 146 A N 4.939 127.692 122.820 -0.111 0.000 2.019 146 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 146 A C 1.985 179.443 177.584 -0.209 0.000 1.164 146 A CA 1.595 53.607 52.037 -0.041 0.000 0.644 146 A CB -0.381 18.695 19.000 0.126 0.000 0.805 146 A HN 0.828 nan 8.150 nan 0.000 0.449 147 K N -0.400 119.629 120.400 -0.619 0.000 2.031 147 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 147 K C 1.977 178.256 176.600 -0.534 0.000 1.049 147 K CA 1.868 57.431 56.287 -1.207 0.000 0.939 147 K CB -0.196 31.597 32.500 -1.179 0.000 0.717 147 K HN 0.568 nan 8.250 nan 0.000 0.438 148 T N -2.604 111.755 114.554 -0.326 0.000 3.044 148 T HA 0.204 4.554 4.350 -0.001 0.000 0.250 148 T C 0.672 175.291 174.700 -0.136 0.000 1.081 148 T CA 0.034 62.017 62.100 -0.195 0.000 1.040 148 T CB 0.057 68.832 68.868 -0.156 0.000 0.962 148 T HN 0.361 nan 8.240 nan 0.000 0.506 149 R N -0.766 119.652 120.500 -0.136 0.000 3.728 149 R HA -0.144 4.196 4.340 -0.001 0.000 0.478 149 R C 0.035 176.275 176.300 -0.099 0.000 0.932 149 R CA 0.865 56.905 56.100 -0.100 0.000 1.317 149 R CB -1.909 28.344 30.300 -0.077 0.000 1.987 149 R HN 0.554 nan 8.270 nan 0.000 0.509 150 Q N 1.154 120.890 119.800 -0.107 0.000 2.320 150 Q HA 0.154 4.494 4.340 -0.001 0.000 0.311 150 Q C 1.318 177.250 176.000 -0.112 0.000 1.083 150 Q CA 1.971 57.712 55.803 -0.102 0.000 1.001 150 Q CB 0.336 29.010 28.738 -0.106 0.000 1.074 150 Q HN 0.403 nan 8.270 nan 0.000 0.379 151 G N 2.410 111.145 108.800 -0.108 0.000 2.189 151 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.267 151 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.267 151 G C 0.715 175.539 174.900 -0.126 0.000 0.975 151 G CA 0.416 45.441 45.100 -0.125 0.000 0.644 151 G HN 0.604 nan 8.290 nan 0.000 0.537 152 V N 0.512 120.363 119.914 -0.105 0.000 2.270 152 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 152 V C 2.472 178.523 176.094 -0.071 0.000 1.043 152 V CA 2.839 65.106 62.300 -0.055 0.000 1.014 152 V CB -0.399 31.399 31.823 -0.042 0.000 0.645 152 V HN 0.621 nan 8.190 nan 0.000 0.447 153 E N -0.035 120.036 120.200 -0.215 0.000 2.077 153 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 153 E C 1.870 178.224 176.600 -0.411 0.000 0.989 153 E CA 1.553 57.641 56.400 -0.521 0.000 0.800 153 E CB -0.085 29.350 29.700 -0.442 0.000 0.746 153 E HN 0.601 nan 8.360 nan 0.000 0.452 154 D N 0.306 120.595 120.400 -0.186 0.000 2.123 154 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 154 D C 1.804 178.043 176.300 -0.102 0.000 0.992 154 D CA 1.391 55.331 54.000 -0.099 0.000 0.833 154 D CB -0.377 40.373 40.800 -0.083 0.000 0.954 154 D HN 0.305 nan 8.370 nan 0.000 0.455 155 A N 0.173 122.904 122.820 -0.148 0.000 1.858 155 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 155 A C 2.155 179.614 177.584 -0.209 0.000 1.190 155 A CA 1.099 53.010 52.037 -0.211 0.000 0.617 155 A CB -1.032 17.776 19.000 -0.321 0.000 0.827 155 A HN 0.158 nan 8.150 nan 0.000 0.443 156 F N -1.664 118.179 119.950 -0.179 0.000 2.113 156 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 156 F C 2.316 178.129 175.800 0.021 0.000 1.103 156 F CA 1.439 59.369 58.000 -0.116 0.000 1.248 156 F CB -0.537 38.355 39.000 -0.178 0.000 0.999 156 F HN 0.247 nan 8.300 nan 0.000 0.475 157 Y N -0.130 120.230 120.300 0.099 0.000 2.352 157 Y HA -0.127 4.423 4.550 -0.001 0.000 0.292 157 Y C 2.609 178.484 175.900 -0.041 0.000 1.136 157 Y CA 0.889 58.988 58.100 -0.001 0.000 1.227 157 Y CB -1.956 36.498 38.460 -0.011 0.000 0.991 157 Y HN 0.004 nan 8.280 nan 0.000 0.545 158 T N 0.404 115.021 114.554 0.104 0.000 2.915 158 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 158 T C 1.933 176.642 174.700 0.016 0.000 1.071 158 T CA 0.768 62.890 62.100 0.037 0.000 1.132 158 T CB -0.427 68.444 68.868 0.004 0.000 0.878 158 T HN 0.147 nan 8.240 nan 0.000 0.479 159 L N 1.110 122.336 121.223 0.006 0.000 2.376 159 L HA 0.128 4.468 4.340 -0.001 0.000 0.219 159 L C 2.067 178.927 176.870 -0.016 0.000 1.133 159 L CA 1.011 55.850 54.840 -0.001 0.000 0.816 159 L CB -0.329 41.715 42.059 -0.025 0.000 0.933 159 L HN 0.048 nan 8.230 nan 0.000 0.449 160 V N -0.674 119.206 119.914 -0.056 0.000 2.446 160 V HA -0.103 4.016 4.120 -0.001 0.000 0.244 160 V C 2.417 178.428 176.094 -0.138 0.000 1.039 160 V CA 1.189 63.348 62.300 -0.235 0.000 1.045 160 V CB -0.465 31.110 31.823 -0.414 0.000 0.681 160 V HN 0.388 nan 8.190 nan 0.000 0.459 161 R N 0.054 120.521 120.500 -0.054 0.000 2.341 161 R HA -0.094 4.246 4.340 -0.001 0.000 0.213 161 R C 1.931 178.249 176.300 0.029 0.000 1.082 161 R CA 0.783 56.879 56.100 -0.008 0.000 1.017 161 R CB -0.025 30.280 30.300 0.009 0.000 0.860 161 R HN 0.545 nan 8.270 nan 0.000 0.473 162 E N 0.325 120.546 120.200 0.035 0.000 2.132 162 E HA 0.007 4.357 4.350 -0.001 0.000 0.193 162 E C 2.015 178.683 176.600 0.114 0.000 0.951 162 E CA 0.470 56.916 56.400 0.076 0.000 0.843 162 E CB -0.034 29.709 29.700 0.072 0.000 0.807 162 E HN 0.244 nan 8.360 nan 0.000 0.467 163 I N 2.101 122.729 120.570 0.097 0.000 2.163 163 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 163 I C 2.877 179.138 176.117 0.240 0.000 1.081 163 I CA 1.282 62.676 61.300 0.156 0.000 1.353 163 I CB -0.175 37.946 38.000 0.203 0.000 1.054 163 I HN 0.051 nan 8.210 nan 0.000 0.407 164 R N 0.591 121.249 120.500 0.263 0.000 2.096 164 R HA -0.206 4.134 4.340 -0.001 0.000 0.235 164 R C 1.940 178.355 176.300 0.192 0.000 1.127 164 R CA 1.379 57.672 56.100 0.321 0.000 0.968 164 R CB -0.424 30.042 30.300 0.277 0.000 0.861 164 R HN 0.401 nan 8.270 nan 0.000 0.440 165 Q N 0.339 120.228 119.800 0.149 0.000 2.245 165 Q HA -0.062 4.277 4.340 -0.001 0.000 0.201 165 Q C 0.788 176.867 176.000 0.132 0.000 0.955 165 Q CA 0.463 56.335 55.803 0.115 0.000 0.870 165 Q CB -0.397 28.393 28.738 0.087 0.000 0.945 165 Q HN 0.511 nan 8.270 nan 0.000 0.461 166 H N 0.000 119.113 119.070 0.072 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.086 56.048 0.063 0.000 1.023 166 H CB 0.000 29.807 29.762 0.075 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496