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 1iaq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVX XXXXXXXXSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QXXXXXXRDQ 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 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 T N 1.505 115.956 114.554 -0.171 0.000 2.909 2 T HA 0.531 4.881 4.350 -0.001 0.000 0.289 2 T C -0.520 173.947 174.700 -0.387 0.000 1.005 2 T CA -0.284 61.651 62.100 -0.276 0.000 1.084 2 T CB 1.152 69.806 68.868 -0.357 0.000 0.975 2 T HN 0.548 nan 8.240 nan 0.000 0.509 3 E N 1.219 121.194 120.200 -0.374 0.000 2.199 3 E HA 0.408 4.757 4.350 -0.001 0.000 0.269 3 E C -1.557 174.872 176.600 -0.284 0.000 0.899 3 E CA -0.704 55.523 56.400 -0.289 0.000 0.772 3 E CB 1.067 30.698 29.700 -0.116 0.000 1.155 3 E HN 0.663 nan 8.360 nan 0.000 0.408 4 Y N 2.351 122.657 120.300 0.010 0.000 2.376 4 Y HA 0.365 4.914 4.550 -0.001 0.000 0.340 4 Y C -0.197 175.705 175.900 0.002 0.000 0.965 4 Y CA -1.211 56.894 58.100 0.008 0.000 1.078 4 Y CB 1.949 40.422 38.460 0.023 0.000 1.193 4 Y HN 0.202 nan 8.280 nan 0.000 0.452 5 K N 5.497 125.987 120.400 0.150 0.000 2.334 5 K HA 0.462 4.781 4.320 -0.001 0.000 0.265 5 K C -1.221 175.357 176.600 -0.035 0.000 1.039 5 K CA -0.359 55.957 56.287 0.049 0.000 0.920 5 K CB 1.152 33.659 32.500 0.012 0.000 1.160 5 K HN 0.523 nan 8.250 nan 0.000 0.451 6 L N 2.891 124.114 121.223 -0.000 0.000 2.309 6 L HA 0.508 4.847 4.340 -0.001 0.000 0.282 6 L C -0.238 176.586 176.870 -0.078 0.000 1.036 6 L CA -1.307 53.501 54.840 -0.054 0.000 0.806 6 L CB 1.521 43.637 42.059 0.095 0.000 1.220 6 L HN 0.197 nan 8.230 nan 0.000 0.429 7 V N 3.592 123.383 119.914 -0.205 0.000 2.378 7 V HA 0.304 4.423 4.120 -0.001 0.000 0.288 7 V C 0.050 176.172 176.094 0.046 0.000 1.016 7 V CA -0.666 61.587 62.300 -0.079 0.000 0.840 7 V CB 1.922 33.669 31.823 -0.127 0.000 0.994 7 V HN 0.444 nan 8.190 nan 0.000 0.431 8 V N 6.301 126.246 119.914 0.051 0.000 2.406 8 V HA 0.567 4.687 4.120 -0.001 0.000 0.272 8 V C 0.172 176.270 176.094 0.007 0.000 1.043 8 V CA -0.297 62.013 62.300 0.017 0.000 0.915 8 V CB 1.415 33.244 31.823 0.010 0.000 0.988 8 V HN 0.765 nan 8.190 nan 0.000 0.466 9 V N 2.173 122.064 119.914 -0.039 0.000 3.074 9 V HA 1.165 5.284 4.120 -0.001 0.000 0.314 9 V C 0.004 175.891 176.094 -0.345 0.000 1.117 9 V CA -0.053 62.140 62.300 -0.178 0.000 1.014 9 V CB 1.748 33.460 31.823 -0.185 0.000 1.057 9 V HN 1.376 nan 8.190 nan 0.000 0.438 10 G N 0.205 108.617 108.800 -0.646 0.000 2.347 10 G HA2 0.641 4.600 3.960 -0.001 0.000 0.303 10 G HA3 0.641 4.600 3.960 -0.001 0.000 0.303 10 G C -0.427 174.300 174.900 -0.289 0.000 1.481 10 G CA -0.204 44.555 45.100 -0.567 0.000 0.914 10 G HN 1.985 nan 8.290 nan 0.000 0.638 11 A N -0.386 122.457 122.820 0.038 0.000 2.555 11 A HA 0.574 4.893 4.320 -0.001 0.000 0.233 11 A C 1.387 179.042 177.584 0.119 0.000 1.060 11 A CA 1.072 53.238 52.037 0.214 0.000 0.759 11 A CB 0.008 19.149 19.000 0.235 0.000 0.995 11 A HN 2.349 nan 8.150 nan 0.000 0.506 12 G N 0.156 109.032 108.800 0.126 0.000 2.353 12 G HA2 0.515 4.475 3.960 -0.001 0.000 0.239 12 G HA3 0.515 4.475 3.960 -0.001 0.000 0.239 12 G C 1.217 176.160 174.900 0.073 0.000 1.295 12 G CA 0.488 45.639 45.100 0.085 0.000 0.884 12 G HN 2.400 nan 8.290 nan 0.000 0.537 13 G N -0.018 108.815 108.800 0.055 0.000 2.147 13 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.244 13 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.244 13 G C 1.026 175.960 174.900 0.056 0.000 1.005 13 G CA 0.855 45.986 45.100 0.051 0.000 0.713 13 G HN 1.935 nan 8.290 nan 0.000 0.515 14 V N -3.228 116.717 119.914 0.053 0.000 3.235 14 V HA 0.590 4.710 4.120 -0.001 0.000 0.259 14 V C 1.891 177.999 176.094 0.023 0.000 1.133 14 V CA 1.385 63.715 62.300 0.049 0.000 1.128 14 V CB 0.073 31.933 31.823 0.062 0.000 0.757 14 V HN 2.193 nan 8.190 nan 0.000 0.469 15 G N 0.323 109.138 108.800 0.026 0.000 2.148 15 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.157 15 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.157 15 G C 0.560 175.467 174.900 0.012 0.000 1.012 15 G CA 0.265 45.383 45.100 0.029 0.000 0.677 15 G HN 0.444 nan 8.290 nan 0.000 0.506 16 K N 0.496 120.896 120.400 0.000 0.000 2.020 16 K HA -0.088 4.231 4.320 -0.001 0.000 0.212 16 K C 2.639 179.240 176.600 0.002 0.000 1.050 16 K CA 1.888 58.170 56.287 -0.009 0.000 0.929 16 K CB -0.269 32.221 32.500 -0.018 0.000 0.714 16 K HN 0.302 nan 8.250 nan 0.000 0.443 17 S N 0.584 116.285 115.700 0.001 0.000 2.355 17 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 17 S C 2.128 176.716 174.600 -0.021 0.000 1.031 17 S CA 1.122 59.312 58.200 -0.016 0.000 0.993 17 S CB -0.304 62.897 63.200 0.003 0.000 0.859 17 S HN 0.453 nan 8.310 nan 0.000 0.453 18 A N 1.657 124.488 122.820 0.018 0.000 1.903 18 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 18 A C 2.120 179.733 177.584 0.048 0.000 1.191 18 A CA 1.548 53.624 52.037 0.064 0.000 0.638 18 A CB -0.935 18.175 19.000 0.184 0.000 0.823 18 A HN 0.461 nan 8.150 nan 0.000 0.451 19 L N -1.238 120.012 121.223 0.044 0.000 1.976 19 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 19 L C 2.881 179.786 176.870 0.058 0.000 1.071 19 L CA 1.980 56.869 54.840 0.082 0.000 0.746 19 L CB -1.183 40.948 42.059 0.121 0.000 0.890 19 L HN 0.365 nan 8.230 nan 0.000 0.432 20 T N 0.255 114.819 114.554 0.017 0.000 2.624 20 T HA -0.242 4.107 4.350 -0.001 0.000 0.268 20 T C 1.847 176.353 174.700 -0.322 0.000 1.041 20 T CA 1.734 63.713 62.100 -0.202 0.000 1.159 20 T CB -0.316 68.346 68.868 -0.344 0.000 0.863 20 T HN 0.201 nan 8.240 nan 0.000 0.434 21 I N 0.776 121.212 120.570 -0.222 0.000 2.614 21 I HA -0.140 4.029 4.170 -0.001 0.000 0.258 21 I C 2.635 178.728 176.117 -0.040 0.000 1.189 21 I CA 0.913 62.139 61.300 -0.123 0.000 1.462 21 I CB -0.210 37.752 38.000 -0.062 0.000 1.092 21 I HN 0.218 nan 8.210 nan 0.000 0.442 22 Q N 0.874 120.645 119.800 -0.049 0.000 2.187 22 Q HA -0.153 4.187 4.340 -0.001 0.000 0.199 22 Q C 1.926 177.889 176.000 -0.063 0.000 0.957 22 Q CA 1.412 57.209 55.803 -0.010 0.000 0.857 22 Q CB -0.047 28.692 28.738 0.001 0.000 0.929 22 Q HN 0.453 nan 8.270 nan 0.000 0.453 23 L N -0.701 120.419 121.223 -0.172 0.000 2.162 23 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 23 L C 1.587 178.343 176.870 -0.191 0.000 1.086 23 L CA 1.036 55.715 54.840 -0.267 0.000 0.778 23 L CB -0.108 41.580 42.059 -0.619 0.000 0.928 23 L HN 0.226 nan 8.230 nan 0.000 0.446 24 I N -0.820 119.649 120.570 -0.168 0.000 2.400 24 I HA -0.063 4.106 4.170 -0.001 0.000 0.248 24 I C 1.408 177.526 176.117 0.001 0.000 1.109 24 I CA 1.063 62.319 61.300 -0.072 0.000 1.425 24 I CB -0.898 37.077 38.000 -0.042 0.000 1.094 24 I HN 0.389 nan 8.210 nan 0.000 0.425 25 Q N 0.168 119.992 119.800 0.040 0.000 2.165 25 Q HA 0.183 4.522 4.340 -0.001 0.000 0.245 25 Q C -0.467 175.601 176.000 0.112 0.000 0.841 25 Q CA -0.246 55.602 55.803 0.076 0.000 1.078 25 Q CB 0.262 29.080 28.738 0.132 0.000 1.169 25 Q HN 0.307 nan 8.270 nan 0.000 0.475 26 N N 2.082 120.828 118.700 0.077 0.000 2.696 26 N HA -0.247 4.493 4.740 -0.001 0.000 0.254 26 N C -0.949 174.672 175.510 0.186 0.000 0.988 26 N CA 1.625 54.725 53.050 0.083 0.000 0.775 26 N CB -1.193 37.314 38.487 0.033 0.000 0.933 26 N HN 0.678 nan 8.380 nan 0.000 0.539 27 H N -4.613 114.474 119.070 0.028 0.000 3.017 27 H HA 0.515 5.071 4.556 -0.001 0.000 0.346 27 H C -1.288 174.122 175.328 0.137 0.000 1.286 27 H CA -1.314 54.775 56.048 0.068 0.000 1.120 27 H CB 0.583 30.372 29.762 0.045 0.000 1.860 27 H HN -0.085 nan 8.280 nan 0.000 0.542 28 F N 2.872 122.722 119.950 -0.167 0.000 2.396 28 F HA 0.528 5.054 4.527 -0.001 0.000 0.343 28 F C -0.948 174.659 175.800 -0.321 0.000 1.104 28 F CA -0.411 57.459 58.000 -0.216 0.000 1.161 28 F CB 0.855 39.799 39.000 -0.094 0.000 1.146 28 F HN 0.466 nan 8.300 nan 0.000 0.522 40 Y N 2.337 122.632 120.300 -0.008 0.000 2.477 40 Y HA 0.722 5.272 4.550 -0.001 0.000 0.347 40 Y C 0.386 176.279 175.900 -0.013 0.000 0.981 40 Y CA -1.022 57.070 58.100 -0.014 0.000 1.033 40 Y CB 1.292 39.737 38.460 -0.024 0.000 1.245 40 Y HN 0.477 nan 8.280 nan 0.000 0.455 41 R N 1.604 122.173 120.500 0.115 0.000 2.828 41 R HA 0.774 5.113 4.340 -0.001 0.000 0.264 41 R C -1.177 175.160 176.300 0.062 0.000 1.022 41 R CA -1.382 54.757 56.100 0.066 0.000 1.021 41 R CB 1.796 32.111 30.300 0.025 0.000 1.163 41 R HN 0.592 nan 8.270 nan 0.000 0.494 42 K N 0.964 121.388 120.400 0.039 0.000 2.578 42 K HA 0.073 4.392 4.320 -0.001 0.000 0.263 42 K C -1.734 174.879 176.600 0.023 0.000 0.973 42 K CA -0.320 55.983 56.287 0.027 0.000 0.909 42 K CB 1.229 33.737 32.500 0.014 0.000 1.326 42 K HN 0.448 nan 8.250 nan 0.000 0.440 43 Q N 2.771 122.579 119.800 0.014 0.000 2.279 43 Q HA 0.670 5.009 4.340 -0.001 0.000 0.256 43 Q C -0.900 175.109 176.000 0.015 0.000 0.937 43 Q CA -0.369 55.439 55.803 0.007 0.000 0.933 43 Q CB 1.059 29.797 28.738 -0.000 0.000 1.189 43 Q HN 0.461 nan 8.270 nan 0.000 0.417 44 V N 0.828 120.750 119.914 0.014 0.000 3.178 44 V HA 0.695 4.814 4.120 -0.001 0.000 0.302 44 V C -1.124 174.958 176.094 -0.020 0.000 1.262 44 V CA -1.107 61.202 62.300 0.015 0.000 1.030 44 V CB 1.939 33.799 31.823 0.062 0.000 1.074 44 V HN 0.427 nan 8.190 nan 0.000 0.438 45 V N 3.326 123.213 119.914 -0.044 0.000 2.384 45 V HA 0.598 4.717 4.120 -0.001 0.000 0.287 45 V C -0.349 175.653 176.094 -0.152 0.000 1.020 45 V CA -0.240 62.018 62.300 -0.070 0.000 0.850 45 V CB 1.354 33.150 31.823 -0.045 0.000 0.987 45 V HN 0.753 nan 8.190 nan 0.000 0.436 46 I N 4.089 124.560 120.570 -0.165 0.000 2.410 46 I HA 0.457 4.627 4.170 -0.001 0.000 0.286 46 I C -0.273 175.767 176.117 -0.130 0.000 1.009 46 I CA -0.517 60.625 61.300 -0.263 0.000 1.111 46 I CB 1.700 39.498 38.000 -0.337 0.000 1.262 46 I HN 0.568 nan 8.210 nan 0.000 0.443 47 D N 5.362 125.695 120.400 -0.112 0.000 2.772 47 D HA -0.193 4.446 4.640 -0.001 0.000 0.233 47 D C 1.043 177.322 176.300 -0.036 0.000 1.143 47 D CA 1.600 55.568 54.000 -0.054 0.000 0.700 47 D CB -0.921 39.857 40.800 -0.036 0.000 1.076 47 D HN 1.136 nan 8.370 nan 0.000 0.430 48 G N 0.167 108.942 108.800 -0.041 0.000 4.526 48 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.217 48 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.217 48 G C 0.199 175.083 174.900 -0.027 0.000 1.428 48 G CA 0.452 45.536 45.100 -0.027 0.000 0.928 48 G HN 0.647 nan 8.290 nan 0.000 0.639 49 E N 1.965 122.154 120.200 -0.020 0.000 2.534 49 E HA 0.311 4.660 4.350 -0.001 0.000 0.264 49 E C 0.030 176.614 176.600 -0.027 0.000 0.981 49 E CA 0.935 57.325 56.400 -0.016 0.000 0.948 49 E CB 0.224 29.926 29.700 0.004 0.000 0.934 49 E HN 0.329 nan 8.360 nan 0.000 0.459 50 T N 3.519 118.053 114.554 -0.033 0.000 2.867 50 T HA 0.530 4.879 4.350 -0.001 0.000 0.282 50 T C -0.678 173.986 174.700 -0.060 0.000 1.000 50 T CA -0.416 61.660 62.100 -0.040 0.000 1.042 50 T CB 0.042 68.889 68.868 -0.035 0.000 0.973 50 T HN 0.630 nan 8.240 nan 0.000 0.465 51 C N 4.001 123.266 119.300 -0.058 0.000 3.311 51 C HA 0.783 5.243 4.460 -0.001 0.000 0.325 51 C C -1.215 173.739 174.990 -0.060 0.000 1.352 51 C CA -1.438 57.517 59.018 -0.105 0.000 1.308 51 C CB 0.176 27.818 27.740 -0.164 0.000 1.619 51 C HN 0.875 nan 8.230 nan 0.000 0.469 52 L N 1.519 122.689 121.223 -0.089 0.000 2.272 52 L HA 0.749 5.088 4.340 -0.001 0.000 0.289 52 L C -0.902 175.983 176.870 0.025 0.000 1.032 52 L CA -0.458 54.365 54.840 -0.029 0.000 0.810 52 L CB 0.922 42.957 42.059 -0.040 0.000 1.205 52 L HN 0.716 nan 8.230 nan 0.000 0.422 53 L N 5.351 126.616 121.223 0.070 0.000 2.255 53 L HA 0.387 4.727 4.340 -0.001 0.000 0.289 53 L C -0.151 176.773 176.870 0.090 0.000 1.046 53 L CA 0.291 55.202 54.840 0.118 0.000 0.816 53 L CB 0.728 42.855 42.059 0.113 0.000 1.197 53 L HN 0.574 nan 8.230 nan 0.000 0.427 54 D N 5.454 125.914 120.400 0.100 0.000 2.467 54 D HA 0.247 4.887 4.640 -0.001 0.000 0.220 54 D C -0.447 175.916 176.300 0.105 0.000 1.103 54 D CA -0.281 53.772 54.000 0.088 0.000 0.886 54 D CB 0.624 41.462 40.800 0.063 0.000 1.025 54 D HN 0.331 nan 8.370 nan 0.000 0.514 55 I N 4.174 124.826 120.570 0.136 0.000 2.304 55 I HA 0.132 4.301 4.170 -0.001 0.000 0.291 55 I C -0.066 176.181 176.117 0.218 0.000 1.018 55 I CA -0.891 60.501 61.300 0.153 0.000 1.260 55 I CB 1.560 39.612 38.000 0.087 0.000 1.390 55 I HN 0.174 nan 8.210 nan 0.000 0.475 56 L N 7.258 128.566 121.223 0.142 0.000 2.283 56 L HA 0.363 4.702 4.340 -0.001 0.000 0.281 56 L C -0.149 176.782 176.870 0.102 0.000 1.033 56 L CA -0.049 54.864 54.840 0.122 0.000 0.848 56 L CB 0.656 42.742 42.059 0.045 0.000 1.226 56 L HN 0.466 nan 8.230 nan 0.000 0.429 57 D N 3.363 123.860 120.400 0.162 0.000 2.339 57 D HA 0.053 4.692 4.640 -0.001 0.000 0.256 57 D C -0.322 176.001 176.300 0.038 0.000 1.214 57 D CA 0.182 54.240 54.000 0.096 0.000 0.877 57 D CB 0.986 41.864 40.800 0.129 0.000 1.111 57 D HN 0.548 nan 8.370 nan 0.000 0.478 58 T N 1.812 116.369 114.554 0.004 0.000 2.847 58 T HA 0.533 4.883 4.350 -0.001 0.000 0.279 58 T C -0.486 174.208 174.700 -0.010 0.000 0.984 58 T CA -0.529 61.554 62.100 -0.028 0.000 0.988 58 T CB 0.920 69.781 68.868 -0.012 0.000 1.040 58 T HN 0.459 nan 8.240 nan 0.000 0.528 59 A N 1.010 123.828 122.820 -0.002 0.000 2.260 59 A HA 0.609 4.928 4.320 -0.001 0.000 0.314 59 A C 0.851 178.464 177.584 0.048 0.000 1.257 59 A CA -0.448 51.603 52.037 0.023 0.000 0.871 59 A CB 0.415 19.431 19.000 0.028 0.000 1.166 59 A HN 0.970 nan 8.150 nan 0.000 0.522 60 G N 2.551 111.378 108.800 0.045 0.000 2.595 60 G HA2 0.354 4.313 3.960 -0.001 0.000 0.287 60 G HA3 0.354 4.313 3.960 -0.001 0.000 0.287 60 G C 0.079 175.052 174.900 0.121 0.000 0.660 60 G CA 0.164 45.309 45.100 0.074 0.000 2.101 60 G HN 0.650 nan 8.290 nan 0.000 0.529 69 D N 2.145 122.436 120.400 -0.182 0.000 2.826 69 D HA -0.031 4.608 4.640 -0.001 0.000 0.247 69 D C 0.723 176.910 176.300 -0.188 0.000 1.238 69 D CA 0.611 54.532 54.000 -0.131 0.000 0.894 69 D CB 0.360 41.112 40.800 -0.080 0.000 1.100 69 D HN 0.266 nan 8.370 nan 0.000 0.453 70 Q N -0.446 119.136 119.800 -0.363 0.000 2.013 70 Q HA -0.067 4.272 4.340 -0.001 0.000 0.158 70 Q C 0.698 176.580 176.000 -0.197 0.000 0.517 70 Q CA -0.337 55.274 55.803 -0.320 0.000 0.753 70 Q CB -0.144 28.339 28.738 -0.426 0.000 1.005 70 Q HN 0.315 nan 8.270 nan 0.000 0.393 71 Y N 0.474 120.809 120.300 0.058 0.000 2.797 71 Y HA 0.066 4.616 4.550 -0.001 0.000 0.307 71 Y C 1.500 177.459 175.900 0.099 0.000 1.168 71 Y CA 0.540 58.680 58.100 0.065 0.000 1.388 71 Y CB -0.838 37.658 38.460 0.059 0.000 0.985 71 Y HN 0.148 nan 8.280 nan 0.000 0.545 72 M N -0.591 119.211 119.600 0.336 0.000 2.367 72 M HA 0.149 4.629 4.480 -0.001 0.000 0.256 72 M C 2.119 178.606 176.300 0.312 0.000 1.091 72 M CA 0.279 55.815 55.300 0.392 0.000 1.049 72 M CB 0.304 33.115 32.600 0.352 0.000 1.406 72 M HN 0.186 nan 8.290 nan 0.000 0.498 73 R N 0.386 120.982 120.500 0.160 0.000 2.240 73 R HA -0.052 4.288 4.340 -0.001 0.000 0.203 73 R C 1.905 178.268 176.300 0.105 0.000 1.011 73 R CA 1.670 57.838 56.100 0.114 0.000 1.007 73 R CB 0.102 30.429 30.300 0.045 0.000 0.911 73 R HN 0.388 nan 8.270 nan 0.000 0.468 74 T N -2.562 112.058 114.554 0.110 0.000 2.901 74 T HA 0.101 4.450 4.350 -0.001 0.000 0.252 74 T C 1.215 175.934 174.700 0.032 0.000 1.035 74 T CA 0.403 62.546 62.100 0.072 0.000 1.142 74 T CB -0.445 68.473 68.868 0.082 0.000 0.869 74 T HN 0.185 nan 8.240 nan 0.000 0.442 75 G N 0.785 109.589 108.800 0.006 0.000 2.368 75 G HA2 0.184 4.143 3.960 -0.001 0.000 0.233 75 G HA3 0.184 4.143 3.960 -0.001 0.000 0.233 75 G C 0.269 175.016 174.900 -0.255 0.000 1.267 75 G CA -0.247 44.732 45.100 -0.201 0.000 0.873 75 G HN 0.589 nan 8.290 nan 0.000 0.539 76 E N 0.945 121.000 120.200 -0.243 0.000 2.201 76 E HA 0.170 4.519 4.350 -0.001 0.000 0.193 76 E C 1.385 177.845 176.600 -0.234 0.000 0.957 76 E CA 0.529 56.835 56.400 -0.158 0.000 0.858 76 E CB 0.532 30.209 29.700 -0.038 0.000 0.816 76 E HN 0.555 nan 8.360 nan 0.000 0.475 77 G N 0.133 108.719 108.800 -0.357 0.000 2.524 77 G HA2 0.546 4.505 3.960 -0.001 0.000 0.310 77 G HA3 0.546 4.505 3.960 -0.001 0.000 0.310 77 G C -1.355 173.257 174.900 -0.479 0.000 1.279 77 G CA -0.563 44.369 45.100 -0.281 0.000 0.974 77 G HN -0.076 nan 8.290 nan 0.000 0.484 78 F N 0.424 120.354 119.950 -0.033 0.000 2.495 78 F HA 0.501 5.028 4.527 -0.001 0.000 0.327 78 F C 0.186 175.941 175.800 -0.075 0.000 1.103 78 F CA -0.823 57.150 58.000 -0.045 0.000 0.949 78 F CB 2.549 41.524 39.000 -0.042 0.000 1.142 78 F HN 0.063 nan 8.300 nan 0.000 0.457 79 L N 3.698 124.973 121.223 0.086 0.000 2.313 79 L HA 0.342 4.681 4.340 -0.001 0.000 0.273 79 L C -1.096 175.767 176.870 -0.012 0.000 1.028 79 L CA -0.454 54.359 54.840 -0.045 0.000 0.871 79 L CB 0.569 42.500 42.059 -0.215 0.000 1.242 79 L HN 0.696 nan 8.230 nan 0.000 0.434 80 C N 3.950 123.265 119.300 0.024 0.000 2.416 80 C HA 0.343 4.802 4.460 -0.001 0.000 0.355 80 C C 0.709 175.748 174.990 0.081 0.000 1.211 80 C CA -0.718 58.318 59.018 0.029 0.000 1.699 80 C CB -0.203 27.573 27.740 0.061 0.000 2.310 80 C HN 0.387 nan 8.230 nan 0.000 0.539 81 V N 4.756 124.687 119.914 0.029 0.000 2.630 81 V HA 0.788 4.907 4.120 -0.001 0.000 0.305 81 V C -0.227 175.982 176.094 0.192 0.000 1.046 81 V CA -0.451 61.879 62.300 0.049 0.000 0.934 81 V CB 1.479 33.270 31.823 -0.052 0.000 1.003 81 V HN 0.778 nan 8.190 nan 0.000 0.451 82 F N 1.060 121.063 119.950 0.088 0.000 2.654 82 F HA 0.916 5.442 4.527 -0.001 0.000 0.308 82 F C -0.385 175.489 175.800 0.124 0.000 1.108 82 F CA -1.227 56.851 58.000 0.131 0.000 0.957 82 F CB 1.122 40.258 39.000 0.227 0.000 1.309 82 F HN 0.650 nan 8.300 nan 0.000 0.446 83 A N 2.840 125.778 122.820 0.198 0.000 2.310 83 A HA 0.588 4.907 4.320 -0.001 0.000 0.299 83 A C 0.958 178.652 177.584 0.183 0.000 1.147 83 A CA -0.418 51.649 52.037 0.049 0.000 0.818 83 A CB 0.418 19.466 19.000 0.081 0.000 1.096 83 A HN 1.304 nan 8.150 nan 0.000 0.495 84 I N 0.283 120.881 120.570 0.048 0.000 3.176 84 I HA -0.042 4.127 4.170 -0.001 0.000 0.275 84 I C 0.961 177.143 176.117 0.109 0.000 1.298 84 I CA 1.377 62.764 61.300 0.145 0.000 1.445 84 I CB -0.195 37.842 38.000 0.061 0.000 1.075 84 I HN 0.636 nan 8.210 nan 0.000 0.482 85 N N 1.639 120.392 118.700 0.088 0.000 2.238 85 N HA 0.018 4.758 4.740 -0.001 0.000 0.222 85 N C -0.521 175.040 175.510 0.086 0.000 1.133 85 N CA -0.247 52.843 53.050 0.066 0.000 0.854 85 N CB -0.333 38.180 38.487 0.043 0.000 1.041 85 N HN 0.624 nan 8.380 nan 0.000 0.510 86 N N -0.215 118.566 118.700 0.135 0.000 2.609 86 N HA 0.153 4.892 4.740 -0.001 0.000 0.268 86 N C -0.173 175.442 175.510 0.176 0.000 1.106 86 N CA -0.192 52.943 53.050 0.142 0.000 0.823 86 N CB 0.996 39.575 38.487 0.153 0.000 1.263 86 N HN -0.181 nan 8.380 nan 0.000 0.533 87 T N 1.625 116.251 114.554 0.120 0.000 2.720 87 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 87 T C 1.693 176.490 174.700 0.162 0.000 1.037 87 T CA 1.120 63.292 62.100 0.119 0.000 1.144 87 T CB -0.040 68.867 68.868 0.065 0.000 0.864 87 T HN 0.493 nan 8.240 nan 0.000 0.444 88 K N 1.073 121.548 120.400 0.126 0.000 2.057 88 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 88 K C 2.635 179.318 176.600 0.139 0.000 1.049 88 K CA 1.666 58.019 56.287 0.110 0.000 0.931 88 K CB -0.275 32.276 32.500 0.085 0.000 0.714 88 K HN 0.439 nan 8.250 nan 0.000 0.440 89 S N 0.072 115.884 115.700 0.187 0.000 2.419 89 S HA -0.200 4.269 4.470 -0.001 0.000 0.235 89 S C 1.854 176.600 174.600 0.242 0.000 1.019 89 S CA 1.063 59.405 58.200 0.238 0.000 0.982 89 S CB -0.620 62.749 63.200 0.281 0.000 0.789 89 S HN 0.471 nan 8.310 nan 0.000 0.490 90 F N 2.086 122.040 119.950 0.007 0.000 2.163 90 F HA 0.144 4.671 4.527 -0.001 0.000 0.297 90 F C 2.281 177.977 175.800 -0.175 0.000 1.094 90 F CA 1.359 59.176 58.000 -0.305 0.000 1.290 90 F CB -0.118 38.617 39.000 -0.442 0.000 1.017 90 F HN 0.202 nan 8.300 nan 0.000 0.483 91 E N -0.190 119.974 120.200 -0.060 0.000 2.347 91 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 91 E C 1.159 177.701 176.600 -0.096 0.000 1.008 91 E CA 0.892 57.218 56.400 -0.124 0.000 0.852 91 E CB -0.089 29.613 29.700 0.004 0.000 0.783 91 E HN 0.444 nan 8.360 nan 0.000 0.505 92 D N 0.247 120.635 120.400 -0.020 0.000 2.348 92 D HA -0.031 4.608 4.640 -0.001 0.000 0.211 92 D C 1.754 178.108 176.300 0.090 0.000 0.998 92 D CA 0.174 54.189 54.000 0.026 0.000 0.873 92 D CB 0.220 41.092 40.800 0.120 0.000 0.925 92 D HN 0.117 nan 8.370 nan 0.000 0.524 93 I N 0.891 121.500 120.570 0.065 0.000 2.151 93 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 93 I C 2.308 178.487 176.117 0.104 0.000 1.080 93 I CA 1.404 62.782 61.300 0.131 0.000 1.339 93 I CB -1.178 36.805 38.000 -0.028 0.000 1.039 93 I HN 0.142 nan 8.210 nan 0.000 0.409 94 H N 0.908 119.963 119.070 -0.025 0.000 2.357 94 H HA -0.232 4.323 4.556 -0.001 0.000 0.296 94 H C 2.363 177.655 175.328 -0.061 0.000 1.108 94 H CA 2.315 58.367 56.048 0.008 0.000 1.273 94 H CB -0.053 29.698 29.762 -0.019 0.000 1.367 94 H HN 0.344 nan 8.280 nan 0.000 0.498 95 Q N -1.015 118.736 119.800 -0.082 0.000 2.030 95 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 95 Q C 1.911 177.737 176.000 -0.290 0.000 0.986 95 Q CA 2.061 57.722 55.803 -0.237 0.000 0.843 95 Q CB -0.158 28.363 28.738 -0.363 0.000 0.904 95 Q HN 0.592 nan 8.270 nan 0.000 0.420 96 Y N -0.070 120.161 120.300 -0.115 0.000 2.181 96 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 96 Y C 2.487 178.244 175.900 -0.238 0.000 1.146 96 Y CA 1.545 59.560 58.100 -0.142 0.000 1.164 96 Y CB -0.483 37.919 38.460 -0.095 0.000 0.982 96 Y HN 0.150 nan 8.280 nan 0.000 0.515 97 R N 1.011 121.438 120.500 -0.122 0.000 2.119 97 R HA -0.189 4.151 4.340 -0.001 0.000 0.246 97 R C 1.746 177.845 176.300 -0.336 0.000 1.146 97 R CA 2.096 58.005 56.100 -0.317 0.000 0.962 97 R CB -0.430 29.572 30.300 -0.497 0.000 0.863 97 R HN 0.257 nan 8.270 nan 0.000 0.442 98 E N 0.325 120.321 120.200 -0.340 0.000 2.076 98 E HA -0.206 4.143 4.350 -0.001 0.000 0.190 98 E C 1.916 178.395 176.600 -0.202 0.000 0.979 98 E CA 1.305 57.534 56.400 -0.285 0.000 0.807 98 E CB -0.339 29.177 29.700 -0.306 0.000 0.761 98 E HN 0.656 nan 8.360 nan 0.000 0.454 99 Q N 0.691 120.384 119.800 -0.178 0.000 2.181 99 Q HA -0.148 4.191 4.340 -0.001 0.000 0.205 99 Q C 2.121 178.026 176.000 -0.159 0.000 0.980 99 Q CA 1.089 56.813 55.803 -0.133 0.000 0.862 99 Q CB -0.043 28.641 28.738 -0.089 0.000 0.905 99 Q HN 0.253 nan 8.270 nan 0.000 0.429 100 I N 0.324 120.749 120.570 -0.242 0.000 2.141 100 I HA -0.226 3.944 4.170 -0.001 0.000 0.236 100 I C 2.511 178.473 176.117 -0.258 0.000 1.071 100 I CA 1.207 62.281 61.300 -0.377 0.000 1.345 100 I CB -0.331 37.282 38.000 -0.645 0.000 1.066 100 I HN 0.185 nan 8.210 nan 0.000 0.406 101 K N 0.942 121.202 120.400 -0.233 0.000 2.228 101 K HA -0.265 4.055 4.320 -0.001 0.000 0.205 101 K C 2.229 178.763 176.600 -0.110 0.000 1.045 101 K CA 1.512 57.705 56.287 -0.158 0.000 0.931 101 K CB -0.039 32.363 32.500 -0.163 0.000 0.727 101 K HN 0.149 nan 8.250 nan 0.000 0.458 102 R N 0.199 120.630 120.500 -0.115 0.000 2.052 102 R HA -0.045 4.294 4.340 -0.001 0.000 0.224 102 R C 1.489 177.753 176.300 -0.061 0.000 1.165 102 R CA 1.406 57.459 56.100 -0.079 0.000 0.939 102 R CB -0.102 30.150 30.300 -0.079 0.000 0.834 102 R HN 0.195 nan 8.270 nan 0.000 0.435 103 V N -0.141 119.735 119.914 -0.064 0.000 3.366 103 V HA 0.130 4.250 4.120 -0.001 0.000 0.325 103 V C -0.103 175.982 176.094 -0.015 0.000 1.168 103 V CA 0.938 63.216 62.300 -0.037 0.000 1.348 103 V CB -0.786 31.018 31.823 -0.030 0.000 1.069 103 V HN 0.308 nan 8.190 nan 0.000 0.416 104 K N -0.295 120.092 120.400 -0.021 0.000 3.118 104 K HA 0.121 4.440 4.320 -0.001 0.000 0.157 104 K C -0.313 176.280 176.600 -0.011 0.000 1.043 104 K CA -0.295 55.991 56.287 -0.001 0.000 1.073 104 K CB 0.172 32.685 32.500 0.021 0.000 0.685 104 K HN 0.360 nan 8.250 nan 0.000 0.390 105 D N 2.555 122.946 120.400 -0.016 0.000 3.091 105 D HA -0.188 4.451 4.640 -0.001 0.000 0.201 105 D C -0.576 175.719 176.300 -0.008 0.000 1.248 105 D CA 1.434 55.427 54.000 -0.013 0.000 0.609 105 D CB -0.246 40.550 40.800 -0.006 0.000 0.970 105 D HN 0.158 nan 8.370 nan 0.000 0.396 106 S N -0.176 115.516 115.700 -0.014 0.000 2.543 106 S HA 0.153 4.623 4.470 -0.001 0.000 0.271 106 S C 0.368 174.962 174.600 -0.009 0.000 1.148 106 S CA -0.836 57.362 58.200 -0.004 0.000 0.914 106 S CB 1.901 65.099 63.200 -0.004 0.000 1.096 106 S HN -0.019 nan 8.310 nan 0.000 0.471 107 D N 1.701 122.105 120.400 0.008 0.000 2.323 107 D HA 0.055 4.694 4.640 -0.001 0.000 0.209 107 D C -0.174 176.136 176.300 0.017 0.000 0.973 107 D CA 0.893 54.897 54.000 0.007 0.000 0.874 107 D CB 0.219 41.031 40.800 0.021 0.000 0.930 107 D HN 0.791 nan 8.370 nan 0.000 0.521 108 D N 0.328 120.753 120.400 0.041 0.000 2.542 108 D HA 0.210 4.849 4.640 -0.001 0.000 0.252 108 D C -0.610 175.740 176.300 0.083 0.000 1.222 108 D CA -0.569 53.475 54.000 0.073 0.000 0.895 108 D CB 1.766 42.634 40.800 0.112 0.000 1.207 108 D HN -0.292 nan 8.370 nan 0.000 0.558 109 V N 2.514 122.458 119.914 0.050 0.000 2.604 109 V HA 0.402 4.521 4.120 -0.001 0.000 0.305 109 V C -2.272 173.876 176.094 0.090 0.000 1.043 109 V CA -1.891 60.429 62.300 0.033 0.000 0.888 109 V CB 1.978 33.830 31.823 0.048 0.000 0.995 109 V HN 0.433 nan 8.190 nan 0.000 0.429 110 P HA 0.170 nan 4.420 nan 0.000 0.260 110 P C -0.548 176.827 177.300 0.126 0.000 1.172 110 P CA 0.566 63.728 63.100 0.102 0.000 0.760 110 P CB 0.154 31.883 31.700 0.048 0.000 0.773 111 M N 2.434 122.094 119.600 0.100 0.000 2.660 111 M HA 0.426 4.905 4.480 -0.001 0.000 0.281 111 M C -2.295 174.047 176.300 0.070 0.000 1.131 111 M CA -0.743 54.620 55.300 0.104 0.000 0.858 111 M CB 1.677 34.340 32.600 0.106 0.000 1.732 111 M HN -0.042 nan 8.290 nan 0.000 0.516 112 V N 3.456 123.403 119.914 0.055 0.000 2.638 112 V HA 0.519 4.639 4.120 -0.001 0.000 0.306 112 V C -1.062 175.088 176.094 0.093 0.000 1.052 112 V CA -0.778 61.557 62.300 0.058 0.000 0.885 112 V CB 1.962 33.781 31.823 -0.007 0.000 0.999 112 V HN 0.802 nan 8.190 nan 0.000 0.424 113 L N 6.099 127.439 121.223 0.196 0.000 2.331 113 L HA 0.610 4.950 4.340 -0.001 0.000 0.278 113 L C -0.424 176.632 176.870 0.310 0.000 1.106 113 L CA 0.488 55.523 54.840 0.323 0.000 0.824 113 L CB 1.324 43.670 42.059 0.478 0.000 1.142 113 L HN 0.464 nan 8.230 nan 0.000 0.443 114 V N 4.520 124.566 119.914 0.219 0.000 2.531 114 V HA 0.594 4.714 4.120 -0.001 0.000 0.301 114 V C 0.430 176.376 176.094 -0.247 0.000 1.034 114 V CA -0.502 61.785 62.300 -0.023 0.000 0.865 114 V CB 1.560 33.298 31.823 -0.142 0.000 0.995 114 V HN 0.884 nan 8.190 nan 0.000 0.424 115 G N 2.944 111.514 108.800 -0.384 0.000 2.504 115 G HA2 0.383 4.343 3.960 -0.001 0.000 0.326 115 G HA3 0.383 4.343 3.960 -0.001 0.000 0.326 115 G C -0.342 174.269 174.900 -0.482 0.000 1.073 115 G CA -0.324 44.258 45.100 -0.863 0.000 1.030 115 G HN 0.627 nan 8.290 nan 0.000 0.448 116 N N 1.310 119.748 118.700 -0.437 0.000 2.434 116 N HA 0.267 5.006 4.740 -0.001 0.000 0.266 116 N C 0.722 176.129 175.510 -0.171 0.000 1.223 116 N CA -0.408 52.498 53.050 -0.240 0.000 0.972 116 N CB 0.438 38.823 38.487 -0.170 0.000 1.207 116 N HN 0.488 nan 8.380 nan 0.000 0.525 117 K N -0.509 119.812 120.400 -0.131 0.000 3.192 117 K HA -0.178 4.141 4.320 -0.001 0.000 0.278 117 K C 0.570 177.114 176.600 -0.094 0.000 1.164 117 K CA 0.755 56.982 56.287 -0.101 0.000 0.816 117 K CB -2.621 29.848 32.500 -0.052 0.000 1.256 117 K HN 0.687 nan 8.250 nan 0.000 0.497 118 C N -0.597 118.636 119.300 -0.111 0.000 2.525 118 C HA 0.006 4.465 4.460 -0.001 0.000 0.279 118 C C 1.672 176.615 174.990 -0.078 0.000 1.437 118 C CA 0.431 59.397 59.018 -0.086 0.000 1.704 118 C CB -0.731 26.951 27.740 -0.096 0.000 1.672 118 C HN 0.544 nan 8.230 nan 0.000 0.582 119 D N 0.509 120.854 120.400 -0.092 0.000 2.350 119 D HA 0.065 4.704 4.640 -0.001 0.000 0.213 119 D C 0.743 177.009 176.300 -0.057 0.000 1.031 119 D CA 0.116 54.065 54.000 -0.085 0.000 0.861 119 D CB 0.047 40.773 40.800 -0.124 0.000 0.926 119 D HN 0.545 nan 8.370 nan 0.000 0.520 120 L N 0.085 121.282 121.223 -0.044 0.000 2.431 120 L HA 0.491 4.831 4.340 -0.001 0.000 0.260 120 L C 1.283 178.143 176.870 -0.016 0.000 1.098 120 L CA -0.551 54.275 54.840 -0.024 0.000 0.800 120 L CB 1.393 43.445 42.059 -0.012 0.000 1.210 120 L HN -0.113 nan 8.230 nan 0.000 0.465 121 A N 0.478 123.293 122.820 -0.008 0.000 2.288 121 A HA 0.383 4.702 4.320 -0.001 0.000 0.216 121 A C 1.086 178.669 177.584 -0.001 0.000 1.199 121 A CA 0.431 52.465 52.037 -0.006 0.000 0.891 121 A CB 0.094 19.092 19.000 -0.005 0.000 0.923 121 A HN 0.658 nan 8.150 nan 0.000 0.500 122 A N 1.035 123.857 122.820 0.003 0.000 3.037 122 A HA 0.429 4.748 4.320 -0.001 0.000 0.272 122 A C 0.488 178.078 177.584 0.011 0.000 1.723 122 A CA -0.311 51.730 52.037 0.008 0.000 1.413 122 A CB -0.707 18.301 19.000 0.013 0.000 1.112 122 A HN 0.402 nan 8.150 nan 0.000 0.606 123 R N 1.270 121.774 120.500 0.006 0.000 2.265 123 R HA 0.359 4.698 4.340 -0.001 0.000 0.319 123 R C 0.553 176.854 176.300 0.001 0.000 1.006 123 R CA 0.497 56.603 56.100 0.009 0.000 0.880 123 R CB 0.731 31.035 30.300 0.005 0.000 1.077 123 R HN 0.475 nan 8.270 nan 0.000 0.454 124 T N -0.441 114.115 114.554 0.004 0.000 3.040 124 T HA 0.194 4.543 4.350 -0.001 0.000 0.266 124 T C 0.017 174.680 174.700 -0.061 0.000 1.005 124 T CA -0.197 61.895 62.100 -0.014 0.000 0.906 124 T CB 0.466 69.338 68.868 0.006 0.000 1.082 124 T HN 0.198 nan 8.240 nan 0.000 0.531 125 V N 3.028 122.898 119.914 -0.073 0.000 2.409 125 V HA 0.378 4.497 4.120 -0.001 0.000 0.290 125 V C -0.223 175.779 176.094 -0.153 0.000 1.017 125 V CA -1.198 60.974 62.300 -0.213 0.000 0.841 125 V CB 1.539 33.187 31.823 -0.293 0.000 1.003 125 V HN 0.357 nan 8.190 nan 0.000 0.426 126 E N 2.271 122.366 120.200 -0.176 0.000 2.422 126 E HA 0.154 4.503 4.350 -0.001 0.000 0.260 126 E C 0.894 177.436 176.600 -0.098 0.000 1.108 126 E CA -0.095 56.244 56.400 -0.102 0.000 0.943 126 E CB 0.964 30.606 29.700 -0.097 0.000 0.961 126 E HN 0.548 nan 8.360 nan 0.000 0.443 127 S N 1.291 116.988 115.700 -0.006 0.000 2.387 127 S HA -0.132 4.337 4.470 -0.001 0.000 0.226 127 S C 1.735 176.310 174.600 -0.041 0.000 1.026 127 S CA 0.918 59.155 58.200 0.061 0.000 0.972 127 S CB -0.065 63.233 63.200 0.164 0.000 0.814 127 S HN 0.372 nan 8.310 nan 0.000 0.477 128 R N 1.767 122.244 120.500 -0.037 0.000 2.139 128 R HA -0.062 4.278 4.340 -0.001 0.000 0.243 128 R C 2.191 178.436 176.300 -0.090 0.000 1.145 128 R CA 1.522 57.594 56.100 -0.047 0.000 0.976 128 R CB -0.430 29.848 30.300 -0.037 0.000 0.866 128 R HN 0.480 nan 8.270 nan 0.000 0.449 129 Q N -1.321 118.391 119.800 -0.146 0.000 2.049 129 Q HA -0.021 4.318 4.340 -0.001 0.000 0.198 129 Q C 2.059 177.981 176.000 -0.130 0.000 0.971 129 Q CA 1.521 57.216 55.803 -0.179 0.000 0.833 129 Q CB -0.124 28.392 28.738 -0.371 0.000 0.896 129 Q HN 0.457 nan 8.270 nan 0.000 0.434 130 A N 0.623 123.277 122.820 -0.276 0.000 1.930 130 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 130 A C 1.929 179.289 177.584 -0.374 0.000 1.175 130 A CA 1.293 53.146 52.037 -0.305 0.000 0.627 130 A CB -0.408 18.095 19.000 -0.828 0.000 0.815 130 A HN 0.304 nan 8.150 nan 0.000 0.443 131 Q N -0.167 119.440 119.800 -0.323 0.000 2.030 131 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 131 Q C 1.623 177.577 176.000 -0.077 0.000 0.986 131 Q CA 1.849 57.580 55.803 -0.121 0.000 0.843 131 Q CB -0.199 28.530 28.738 -0.015 0.000 0.904 131 Q HN 0.601 nan 8.270 nan 0.000 0.420 132 D N 0.268 120.621 120.400 -0.078 0.000 2.116 132 D HA -0.194 4.445 4.640 -0.001 0.000 0.193 132 D C 1.779 177.999 176.300 -0.133 0.000 0.998 132 D CA 0.924 54.876 54.000 -0.079 0.000 0.836 132 D CB -0.311 40.448 40.800 -0.068 0.000 0.951 132 D HN 0.131 nan 8.370 nan 0.000 0.449 133 L N 0.573 121.700 121.223 -0.160 0.000 2.083 133 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 133 L C 2.073 178.712 176.870 -0.386 0.000 1.083 133 L CA 1.691 56.326 54.840 -0.341 0.000 0.752 133 L CB -0.591 41.294 42.059 -0.289 0.000 0.899 133 L HN -0.012 nan 8.230 nan 0.000 0.433 134 A N -0.531 122.225 122.820 -0.107 0.000 1.898 134 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 134 A C 2.424 180.044 177.584 0.059 0.000 1.181 134 A CA 1.604 53.687 52.037 0.076 0.000 0.620 134 A CB -0.487 18.598 19.000 0.141 0.000 0.819 134 A HN 0.469 nan 8.150 nan 0.000 0.442 135 R N 0.177 120.676 120.500 -0.002 0.000 2.081 135 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 135 R C 2.541 178.835 176.300 -0.009 0.000 1.131 135 R CA 1.652 57.757 56.100 0.009 0.000 0.960 135 R CB -0.395 29.900 30.300 -0.008 0.000 0.856 135 R HN 0.691 nan 8.270 nan 0.000 0.436 136 S N -0.375 115.262 115.700 -0.106 0.000 2.507 136 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 136 S C 1.315 175.917 174.600 0.003 0.000 0.988 136 S CA 0.794 58.922 58.200 -0.119 0.000 0.944 136 S CB -0.120 62.924 63.200 -0.261 0.000 0.762 136 S HN 0.290 nan 8.310 nan 0.000 0.526 137 Y N 0.955 121.271 120.300 0.026 0.000 2.500 137 Y HA 0.442 4.991 4.550 -0.001 0.000 0.284 137 Y C 2.298 178.220 175.900 0.036 0.000 1.118 137 Y CA -0.450 57.668 58.100 0.030 0.000 1.241 137 Y CB -0.542 37.936 38.460 0.031 0.000 1.171 137 Y HN 0.388 nan 8.280 nan 0.000 0.540 138 G N 0.803 109.725 108.800 0.202 0.000 2.176 138 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.232 138 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.232 138 G C 0.258 175.236 174.900 0.129 0.000 0.986 138 G CA 0.143 45.322 45.100 0.132 0.000 0.643 138 G HN 0.397 nan 8.290 nan 0.000 0.522 139 I N -1.457 119.215 120.570 0.169 0.000 2.676 139 I HA 0.816 4.986 4.170 -0.001 0.000 0.309 139 I C -2.291 173.922 176.117 0.160 0.000 0.990 139 I CA -3.003 58.386 61.300 0.149 0.000 1.168 139 I CB 1.372 39.463 38.000 0.151 0.000 1.343 139 I HN -0.136 nan 8.210 nan 0.000 0.482 140 P HA 0.196 nan 4.420 nan 0.000 0.276 140 P C -1.674 175.756 177.300 0.217 0.000 1.244 140 P CA 0.078 63.263 63.100 0.142 0.000 0.801 140 P CB 0.300 32.049 31.700 0.082 0.000 1.006 141 Y N 2.318 122.665 120.300 0.079 0.000 2.376 141 Y HA 0.667 5.217 4.550 -0.001 0.000 0.340 141 Y C -1.198 174.734 175.900 0.054 0.000 0.965 141 Y CA -0.971 57.186 58.100 0.096 0.000 1.078 141 Y CB 0.884 39.421 38.460 0.128 0.000 1.193 141 Y HN 0.218 nan 8.280 nan 0.000 0.452 142 I N 5.419 125.620 120.570 -0.614 0.000 2.686 142 I HA 0.326 4.496 4.170 -0.001 0.000 0.295 142 I C -1.034 174.664 176.117 -0.699 0.000 1.114 142 I CA -0.947 60.006 61.300 -0.579 0.000 1.038 142 I CB 2.504 40.342 38.000 -0.270 0.000 1.238 142 I HN 0.537 nan 8.210 nan 0.000 0.420 143 E N 3.766 123.639 120.200 -0.544 0.000 2.191 143 E HA 0.521 4.870 4.350 -0.001 0.000 0.278 143 E C -0.760 175.692 176.600 -0.246 0.000 0.972 143 E CA -0.483 55.693 56.400 -0.374 0.000 0.804 143 E CB 2.327 31.874 29.700 -0.255 0.000 1.110 143 E HN 0.673 nan 8.360 nan 0.000 0.394 144 T N -1.050 113.373 114.554 -0.219 0.000 2.896 144 T HA 0.480 4.830 4.350 -0.001 0.000 0.297 144 T C -0.571 174.033 174.700 -0.160 0.000 1.108 144 T CA -0.914 61.082 62.100 -0.172 0.000 1.004 144 T CB 1.830 70.600 68.868 -0.162 0.000 1.159 144 T HN 0.207 nan 8.240 nan 0.000 0.499 145 S N 0.242 115.851 115.700 -0.152 0.000 2.745 145 S HA 0.575 5.044 4.470 -0.001 0.000 0.283 145 S C 1.122 175.596 174.600 -0.211 0.000 1.170 145 S CA -0.199 57.891 58.200 -0.184 0.000 1.119 145 S CB 0.249 63.338 63.200 -0.185 0.000 1.035 145 S HN 1.158 nan 8.310 nan 0.000 0.483 146 A N 4.480 127.177 122.820 -0.204 0.000 2.225 146 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 146 A C 1.906 179.246 177.584 -0.407 0.000 1.164 146 A CA 1.401 53.336 52.037 -0.170 0.000 0.710 146 A CB -0.264 18.724 19.000 -0.021 0.000 0.780 146 A HN 0.795 nan 8.150 nan 0.000 0.473 147 K N -0.323 119.618 120.400 -0.765 0.000 2.056 147 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 147 K C 1.787 178.101 176.600 -0.476 0.000 1.035 147 K CA 1.540 57.094 56.287 -1.223 0.000 0.955 147 K CB -0.219 31.499 32.500 -1.304 0.000 0.769 147 K HN 0.413 nan 8.250 nan 0.000 0.447 148 T N -1.227 113.137 114.554 -0.317 0.000 3.252 148 T HA 0.108 4.457 4.350 -0.001 0.000 0.250 148 T C 0.795 175.420 174.700 -0.125 0.000 1.123 148 T CA 0.180 62.179 62.100 -0.170 0.000 1.006 148 T CB -0.122 68.666 68.868 -0.134 0.000 0.992 148 T HN 0.447 nan 8.240 nan 0.000 0.547 149 R N -0.086 120.330 120.500 -0.140 0.000 4.024 149 R HA -0.243 4.097 4.340 -0.001 0.000 0.372 149 R C 0.241 176.489 176.300 -0.086 0.000 1.192 149 R CA 1.159 57.204 56.100 -0.092 0.000 1.183 149 R CB -1.762 28.507 30.300 -0.052 0.000 1.672 149 R HN 0.776 nan 8.270 nan 0.000 0.571 150 Q N -0.346 119.395 119.800 -0.098 0.000 2.286 150 Q HA 0.167 4.506 4.340 -0.001 0.000 0.290 150 Q C 1.227 177.170 176.000 -0.095 0.000 1.049 150 Q CA 1.427 57.178 55.803 -0.088 0.000 0.923 150 Q CB 0.348 29.033 28.738 -0.089 0.000 1.183 150 Q HN 0.414 nan 8.270 nan 0.000 0.383 151 G N 2.391 111.139 108.800 -0.086 0.000 2.270 151 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.268 151 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.268 151 G C 0.752 175.596 174.900 -0.092 0.000 0.982 151 G CA 0.501 45.543 45.100 -0.096 0.000 0.628 151 G HN 0.595 nan 8.290 nan 0.000 0.544 152 V N 0.247 120.117 119.914 -0.073 0.000 2.546 152 V HA -0.215 3.904 4.120 -0.001 0.000 0.254 152 V C 2.518 178.609 176.094 -0.005 0.000 1.076 152 V CA 2.902 65.192 62.300 -0.016 0.000 1.087 152 V CB -0.349 31.465 31.823 -0.016 0.000 0.674 152 V HN 0.674 nan 8.190 nan 0.000 0.470 153 E N -0.451 119.668 120.200 -0.135 0.000 2.060 153 E HA -0.139 4.210 4.350 -0.001 0.000 0.189 153 E C 1.979 178.390 176.600 -0.316 0.000 0.974 153 E CA 1.001 57.186 56.400 -0.357 0.000 0.808 153 E CB -0.119 29.363 29.700 -0.364 0.000 0.768 153 E HN 0.601 nan 8.360 nan 0.000 0.453 154 D N 1.191 121.512 120.400 -0.132 0.000 2.116 154 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 154 D C 1.810 178.078 176.300 -0.052 0.000 0.998 154 D CA 1.523 55.494 54.000 -0.047 0.000 0.836 154 D CB -0.425 40.348 40.800 -0.046 0.000 0.951 154 D HN 0.180 nan 8.370 nan 0.000 0.449 155 A N 0.265 123.022 122.820 -0.104 0.000 1.849 155 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 155 A C 2.187 179.667 177.584 -0.173 0.000 1.202 155 A CA 1.548 53.483 52.037 -0.171 0.000 0.629 155 A CB -1.274 17.568 19.000 -0.263 0.000 0.834 155 A HN 0.222 nan 8.150 nan 0.000 0.447 156 F N -1.865 118.000 119.950 -0.143 0.000 2.171 156 F HA -0.158 4.369 4.527 -0.001 0.000 0.300 156 F C 2.283 178.129 175.800 0.078 0.000 1.090 156 F CA 1.436 59.387 58.000 -0.081 0.000 1.293 156 F CB -0.429 38.484 39.000 -0.146 0.000 1.013 156 F HN 0.274 nan 8.300 nan 0.000 0.486 157 Y N -0.271 120.120 120.300 0.152 0.000 2.373 157 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 157 Y C 2.588 178.499 175.900 0.018 0.000 1.129 157 Y CA 0.795 58.940 58.100 0.073 0.000 1.226 157 Y CB -1.760 36.735 38.460 0.059 0.000 1.000 157 Y HN -0.009 nan 8.280 nan 0.000 0.549 158 T N 0.586 115.233 114.554 0.155 0.000 2.812 158 T HA -0.133 4.216 4.350 -0.001 0.000 0.264 158 T C 2.068 176.786 174.700 0.031 0.000 1.042 158 T CA 1.034 63.175 62.100 0.069 0.000 1.140 158 T CB -0.589 68.295 68.868 0.027 0.000 0.870 158 T HN 0.180 nan 8.240 nan 0.000 0.445 159 L N 1.411 122.641 121.223 0.012 0.000 2.127 159 L HA -0.036 4.304 4.340 -0.001 0.000 0.211 159 L C 2.309 179.144 176.870 -0.059 0.000 1.089 159 L CA 1.434 56.259 54.840 -0.025 0.000 0.757 159 L CB -0.689 41.335 42.059 -0.058 0.000 0.899 159 L HN 0.060 nan 8.230 nan 0.000 0.434 160 V N 0.010 119.897 119.914 -0.046 0.000 2.270 160 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 160 V C 2.689 178.656 176.094 -0.212 0.000 1.043 160 V CA 1.984 64.151 62.300 -0.221 0.000 1.014 160 V CB -0.576 31.172 31.823 -0.126 0.000 0.645 160 V HN 0.468 nan 8.190 nan 0.000 0.447 161 R N -0.175 120.281 120.500 -0.074 0.000 2.127 161 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 161 R C 2.159 178.437 176.300 -0.037 0.000 1.134 161 R CA 1.199 57.274 56.100 -0.042 0.000 0.975 161 R CB -0.325 29.975 30.300 0.001 0.000 0.865 161 R HN 0.537 nan 8.270 nan 0.000 0.447 162 E N 0.784 120.965 120.200 -0.030 0.000 2.152 162 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 162 E C 2.019 178.631 176.600 0.021 0.000 0.983 162 E CA 0.860 57.263 56.400 0.004 0.000 0.818 162 E CB 0.009 29.722 29.700 0.022 0.000 0.758 162 E HN 0.409 nan 8.360 nan 0.000 0.467 163 I N 0.411 120.946 120.570 -0.059 0.000 2.676 163 I HA -0.148 4.021 4.170 -0.001 0.000 0.259 163 I C 2.191 178.309 176.117 0.001 0.000 1.194 163 I CA 0.553 61.825 61.300 -0.045 0.000 1.473 163 I CB -0.135 37.725 38.000 -0.233 0.000 1.096 163 I HN -0.082 nan 8.210 nan 0.000 0.443 164 R N 0.612 121.084 120.500 -0.048 0.000 2.280 164 R HA -0.055 4.284 4.340 -0.001 0.000 0.207 164 R C 1.393 177.711 176.300 0.030 0.000 1.043 164 R CA 0.504 56.618 56.100 0.023 0.000 1.006 164 R CB 0.020 30.331 30.300 0.019 0.000 0.885 164 R HN 0.373 nan 8.270 nan 0.000 0.467 165 Q N -0.189 119.615 119.800 0.006 0.000 2.322 165 Q HA 0.071 4.411 4.340 -0.001 0.000 0.203 165 Q C 0.016 175.910 176.000 -0.177 0.000 0.923 165 Q CA 0.620 56.381 55.803 -0.069 0.000 0.949 165 Q CB 0.320 29.002 28.738 -0.093 0.000 1.039 165 Q HN 0.384 nan 8.270 nan 0.000 0.496 166 H N 0.000 119.081 119.070 0.018 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 166 H CA 0.000 56.064 56.048 0.026 0.000 1.023 166 H CB 0.000 29.777 29.762 0.025 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496