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_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVX XXXXXXXDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXXXQ 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 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 T N 1.521 115.974 114.554 -0.169 0.000 2.909 2 T HA 0.525 4.876 4.350 0.001 0.000 0.289 2 T C -0.508 173.963 174.700 -0.382 0.000 1.005 2 T CA -0.274 61.662 62.100 -0.273 0.000 1.084 2 T CB 1.125 69.781 68.868 -0.354 0.000 0.975 2 T HN 0.547 nan 8.240 nan 0.000 0.509 3 E N 1.209 121.187 120.200 -0.370 0.000 2.199 3 E HA 0.410 4.761 4.350 0.001 0.000 0.269 3 E C -1.558 174.869 176.600 -0.289 0.000 0.899 3 E CA -0.705 55.522 56.400 -0.287 0.000 0.772 3 E CB 1.074 30.704 29.700 -0.117 0.000 1.155 3 E HN 0.662 nan 8.360 nan 0.000 0.408 4 Y N 2.307 122.612 120.300 0.008 0.000 2.376 4 Y HA 0.365 4.915 4.550 0.001 0.000 0.340 4 Y C -0.202 175.697 175.900 -0.002 0.000 0.965 4 Y CA -1.207 56.896 58.100 0.005 0.000 1.078 4 Y CB 1.957 40.429 38.460 0.020 0.000 1.193 4 Y HN 0.203 nan 8.280 nan 0.000 0.452 5 K N 5.477 125.964 120.400 0.145 0.000 2.334 5 K HA 0.462 4.782 4.320 0.001 0.000 0.265 5 K C -1.226 175.349 176.600 -0.043 0.000 1.039 5 K CA -0.358 55.954 56.287 0.042 0.000 0.920 5 K CB 1.144 33.648 32.500 0.007 0.000 1.160 5 K HN 0.522 nan 8.250 nan 0.000 0.451 6 L N 2.904 124.120 121.223 -0.011 0.000 2.309 6 L HA 0.505 4.846 4.340 0.001 0.000 0.282 6 L C -0.236 176.578 176.870 -0.093 0.000 1.036 6 L CA -1.306 53.495 54.840 -0.065 0.000 0.806 6 L CB 1.516 43.625 42.059 0.084 0.000 1.220 6 L HN 0.197 nan 8.230 nan 0.000 0.429 7 V N 3.599 123.381 119.914 -0.221 0.000 2.378 7 V HA 0.304 4.425 4.120 0.001 0.000 0.288 7 V C 0.059 176.171 176.094 0.030 0.000 1.016 7 V CA -0.669 61.572 62.300 -0.099 0.000 0.840 7 V CB 1.923 33.658 31.823 -0.146 0.000 0.994 7 V HN 0.443 nan 8.190 nan 0.000 0.431 8 V N 6.313 126.246 119.914 0.032 0.000 2.406 8 V HA 0.564 4.685 4.120 0.001 0.000 0.272 8 V C 0.173 176.261 176.094 -0.011 0.000 1.043 8 V CA -0.283 62.018 62.300 0.001 0.000 0.915 8 V CB 1.413 33.233 31.823 -0.005 0.000 0.988 8 V HN 0.767 nan 8.190 nan 0.000 0.466 9 V N 2.170 122.052 119.914 -0.053 0.000 3.074 9 V HA 1.165 5.285 4.120 0.001 0.000 0.314 9 V C -0.000 175.882 176.094 -0.354 0.000 1.117 9 V CA -0.068 62.118 62.300 -0.191 0.000 1.014 9 V CB 1.757 33.463 31.823 -0.195 0.000 1.057 9 V HN 1.366 nan 8.190 nan 0.000 0.438 10 G N 0.150 108.561 108.800 -0.649 0.000 2.347 10 G HA2 0.645 4.605 3.960 0.001 0.000 0.303 10 G HA3 0.645 4.605 3.960 0.001 0.000 0.303 10 G C -0.427 174.290 174.900 -0.305 0.000 1.481 10 G CA -0.198 44.557 45.100 -0.575 0.000 0.914 10 G HN 1.979 nan 8.290 nan 0.000 0.638 11 A N -0.401 122.432 122.820 0.023 0.000 2.555 11 A HA 0.572 4.892 4.320 0.001 0.000 0.233 11 A C 1.386 179.036 177.584 0.111 0.000 1.060 11 A CA 1.070 53.230 52.037 0.205 0.000 0.759 11 A CB 0.005 19.143 19.000 0.230 0.000 0.995 11 A HN 2.346 nan 8.150 nan 0.000 0.506 12 G N 0.066 108.938 108.800 0.120 0.000 2.353 12 G HA2 0.518 4.478 3.960 0.001 0.000 0.239 12 G HA3 0.518 4.478 3.960 0.001 0.000 0.239 12 G C 1.212 176.153 174.900 0.069 0.000 1.295 12 G CA 0.490 45.639 45.100 0.080 0.000 0.884 12 G HN 2.399 nan 8.290 nan 0.000 0.537 13 G N -0.012 108.819 108.800 0.051 0.000 2.147 13 G HA2 -0.172 3.788 3.960 0.001 0.000 0.244 13 G HA3 -0.172 3.788 3.960 0.001 0.000 0.244 13 G C 1.015 175.948 174.900 0.054 0.000 1.005 13 G CA 0.862 45.991 45.100 0.049 0.000 0.713 13 G HN 1.933 nan 8.290 nan 0.000 0.515 14 V N -3.230 116.714 119.914 0.050 0.000 3.406 14 V HA 0.592 4.712 4.120 0.001 0.000 0.263 14 V C 1.888 177.995 176.094 0.022 0.000 1.172 14 V CA 1.347 63.675 62.300 0.048 0.000 1.140 14 V CB 0.066 31.924 31.823 0.060 0.000 0.784 14 V HN 2.193 nan 8.190 nan 0.000 0.467 15 G N 0.353 109.168 108.800 0.024 0.000 2.145 15 G HA2 -0.202 3.758 3.960 0.001 0.000 0.145 15 G HA3 -0.202 3.758 3.960 0.001 0.000 0.145 15 G C 0.564 175.470 174.900 0.009 0.000 1.017 15 G CA 0.274 45.391 45.100 0.028 0.000 0.682 15 G HN 0.445 nan 8.290 nan 0.000 0.504 16 K N 0.479 120.877 120.400 -0.004 0.000 2.020 16 K HA -0.089 4.231 4.320 0.001 0.000 0.212 16 K C 2.643 179.241 176.600 -0.004 0.000 1.050 16 K CA 1.889 58.167 56.287 -0.015 0.000 0.929 16 K CB -0.268 32.217 32.500 -0.026 0.000 0.714 16 K HN 0.305 nan 8.250 nan 0.000 0.443 17 S N 0.572 116.270 115.700 -0.003 0.000 2.355 17 S HA -0.135 4.336 4.470 0.001 0.000 0.222 17 S C 2.126 176.715 174.600 -0.018 0.000 1.031 17 S CA 1.123 59.312 58.200 -0.017 0.000 0.993 17 S CB -0.303 62.901 63.200 0.005 0.000 0.859 17 S HN 0.453 nan 8.310 nan 0.000 0.453 18 A N 1.643 124.476 122.820 0.021 0.000 1.903 18 A HA -0.154 4.166 4.320 0.001 0.000 0.219 18 A C 2.119 179.735 177.584 0.052 0.000 1.191 18 A CA 1.540 53.618 52.037 0.069 0.000 0.638 18 A CB -0.928 18.186 19.000 0.189 0.000 0.823 18 A HN 0.461 nan 8.150 nan 0.000 0.451 19 L N -1.251 119.999 121.223 0.045 0.000 1.976 19 L HA -0.190 4.150 4.340 0.001 0.000 0.209 19 L C 2.883 179.788 176.870 0.059 0.000 1.071 19 L CA 1.978 56.866 54.840 0.081 0.000 0.746 19 L CB -1.177 40.952 42.059 0.116 0.000 0.890 19 L HN 0.364 nan 8.230 nan 0.000 0.432 20 T N 0.260 114.823 114.554 0.014 0.000 2.624 20 T HA -0.244 4.106 4.350 0.001 0.000 0.268 20 T C 1.846 176.357 174.700 -0.314 0.000 1.041 20 T CA 1.740 63.717 62.100 -0.206 0.000 1.159 20 T CB -0.319 68.335 68.868 -0.357 0.000 0.863 20 T HN 0.200 nan 8.240 nan 0.000 0.434 21 I N 0.785 121.230 120.570 -0.208 0.000 2.614 21 I HA -0.142 4.028 4.170 0.001 0.000 0.258 21 I C 2.635 178.742 176.117 -0.017 0.000 1.189 21 I CA 0.915 62.161 61.300 -0.091 0.000 1.462 21 I CB -0.210 37.774 38.000 -0.027 0.000 1.092 21 I HN 0.219 nan 8.210 nan 0.000 0.442 22 Q N 0.867 120.646 119.800 -0.035 0.000 2.187 22 Q HA -0.153 4.188 4.340 0.001 0.000 0.199 22 Q C 1.925 177.894 176.000 -0.052 0.000 0.957 22 Q CA 1.416 57.220 55.803 0.001 0.000 0.857 22 Q CB -0.050 28.692 28.738 0.008 0.000 0.929 22 Q HN 0.451 nan 8.270 nan 0.000 0.453 23 L N -0.696 120.431 121.223 -0.160 0.000 2.162 23 L HA 0.058 4.398 4.340 0.001 0.000 0.205 23 L C 1.578 178.341 176.870 -0.177 0.000 1.086 23 L CA 1.035 55.722 54.840 -0.255 0.000 0.778 23 L CB -0.100 41.595 42.059 -0.607 0.000 0.928 23 L HN 0.226 nan 8.230 nan 0.000 0.446 24 I N -0.842 119.639 120.570 -0.147 0.000 2.400 24 I HA -0.056 4.114 4.170 0.001 0.000 0.248 24 I C 1.401 177.531 176.117 0.022 0.000 1.109 24 I CA 1.044 62.316 61.300 -0.047 0.000 1.425 24 I CB -0.882 37.125 38.000 0.011 0.000 1.094 24 I HN 0.387 nan 8.210 nan 0.000 0.425 25 Q N 0.166 120.004 119.800 0.063 0.000 2.165 25 Q HA 0.183 4.524 4.340 0.001 0.000 0.245 25 Q C -0.465 175.610 176.000 0.124 0.000 0.841 25 Q CA -0.246 55.613 55.803 0.093 0.000 1.078 25 Q CB 0.267 29.097 28.738 0.152 0.000 1.169 25 Q HN 0.305 nan 8.270 nan 0.000 0.475 26 N N 2.101 120.854 118.700 0.088 0.000 2.696 26 N HA -0.246 4.494 4.740 0.001 0.000 0.254 26 N C -0.952 174.674 175.510 0.193 0.000 0.988 26 N CA 1.618 54.723 53.050 0.091 0.000 0.775 26 N CB -1.187 37.324 38.487 0.040 0.000 0.933 26 N HN 0.674 nan 8.380 nan 0.000 0.539 27 H N -4.609 114.483 119.070 0.037 0.000 3.037 27 H HA 0.504 5.061 4.556 0.001 0.000 0.355 27 H C -1.284 174.131 175.328 0.146 0.000 1.263 27 H CA -1.314 54.779 56.048 0.075 0.000 1.129 27 H CB 0.572 30.366 29.762 0.052 0.000 1.861 27 H HN -0.084 nan 8.280 nan 0.000 0.546 28 F N 3.799 123.654 119.950 -0.158 0.000 2.410 28 F HA 0.370 4.897 4.527 0.000 0.000 0.348 28 F C 0.311 175.919 175.800 -0.320 0.000 1.106 28 F CA -0.643 57.232 58.000 -0.209 0.000 1.163 28 F CB 0.623 39.570 39.000 -0.090 0.000 1.129 28 F HN 0.596 nan 8.300 nan 0.000 0.516 39 S N 1.089 116.712 115.700 -0.128 0.000 2.503 39 S HA 0.875 5.346 4.470 0.001 0.000 0.301 39 S C -1.107 173.302 174.600 -0.318 0.000 1.087 39 S CA -0.643 57.505 58.200 -0.087 0.000 1.042 39 S CB 1.573 64.717 63.200 -0.092 0.000 1.043 39 S HN 0.360 nan 8.310 nan 0.000 0.489 40 Y N 0.189 120.485 120.300 -0.006 0.000 2.401 40 Y HA 0.570 5.120 4.550 0.001 0.000 0.330 40 Y C -0.014 175.878 175.900 -0.012 0.000 1.071 40 Y CA -1.007 57.086 58.100 -0.012 0.000 1.049 40 Y CB 1.568 40.015 38.460 -0.022 0.000 1.239 40 Y HN 0.532 nan 8.280 nan 0.000 0.437 41 R N 1.831 122.403 120.500 0.119 0.000 2.828 41 R HA 0.808 5.149 4.340 0.001 0.000 0.264 41 R C -1.108 175.227 176.300 0.060 0.000 1.022 41 R CA -1.397 54.743 56.100 0.067 0.000 1.021 41 R CB 1.864 32.181 30.300 0.029 0.000 1.163 41 R HN 0.595 nan 8.270 nan 0.000 0.494 42 K N 0.949 121.371 120.400 0.038 0.000 2.578 42 K HA 0.071 4.392 4.320 0.001 0.000 0.263 42 K C -1.732 174.882 176.600 0.023 0.000 0.973 42 K CA -0.317 55.986 56.287 0.027 0.000 0.909 42 K CB 1.215 33.723 32.500 0.014 0.000 1.326 42 K HN 0.446 nan 8.250 nan 0.000 0.440 43 Q N 2.773 122.582 119.800 0.015 0.000 2.279 43 Q HA 0.669 5.009 4.340 0.001 0.000 0.256 43 Q C -0.890 175.119 176.000 0.015 0.000 0.937 43 Q CA -0.362 55.446 55.803 0.008 0.000 0.933 43 Q CB 1.056 29.794 28.738 0.000 0.000 1.189 43 Q HN 0.461 nan 8.270 nan 0.000 0.417 44 V N 0.817 120.739 119.914 0.014 0.000 3.178 44 V HA 0.698 4.818 4.120 0.001 0.000 0.302 44 V C -1.127 174.955 176.094 -0.020 0.000 1.262 44 V CA -1.107 61.202 62.300 0.016 0.000 1.030 44 V CB 1.945 33.805 31.823 0.062 0.000 1.074 44 V HN 0.427 nan 8.190 nan 0.000 0.438 45 V N 3.260 123.148 119.914 -0.044 0.000 2.384 45 V HA 0.598 4.718 4.120 0.001 0.000 0.287 45 V C -0.357 175.646 176.094 -0.152 0.000 1.020 45 V CA -0.242 62.016 62.300 -0.070 0.000 0.850 45 V CB 1.359 33.156 31.823 -0.044 0.000 0.987 45 V HN 0.752 nan 8.190 nan 0.000 0.436 46 I N 4.090 124.561 120.570 -0.165 0.000 2.410 46 I HA 0.460 4.630 4.170 0.001 0.000 0.286 46 I C -0.256 175.783 176.117 -0.130 0.000 1.009 46 I CA -0.513 60.629 61.300 -0.263 0.000 1.111 46 I CB 1.689 39.486 38.000 -0.339 0.000 1.262 46 I HN 0.568 nan 8.210 nan 0.000 0.443 47 D N 5.336 125.669 120.400 -0.112 0.000 2.772 47 D HA -0.193 4.447 4.640 0.001 0.000 0.233 47 D C 1.036 177.314 176.300 -0.036 0.000 1.143 47 D CA 1.600 55.568 54.000 -0.054 0.000 0.700 47 D CB -0.928 39.850 40.800 -0.037 0.000 1.076 47 D HN 1.138 nan 8.370 nan 0.000 0.430 48 G N 0.175 108.950 108.800 -0.041 0.000 4.365 48 G HA2 -0.392 3.568 3.960 0.001 0.000 0.214 48 G HA3 -0.392 3.568 3.960 0.001 0.000 0.214 48 G C 0.190 175.074 174.900 -0.027 0.000 1.450 48 G CA 0.434 45.518 45.100 -0.027 0.000 0.937 48 G HN 0.641 nan 8.290 nan 0.000 0.625 49 E N 1.974 122.162 120.200 -0.020 0.000 2.534 49 E HA 0.311 4.661 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 0.942 57.333 56.400 -0.016 0.000 0.948 49 E CB 0.225 29.928 29.700 0.004 0.000 0.934 49 E HN 0.333 nan 8.360 nan 0.000 0.459 50 T N 3.530 118.064 114.554 -0.033 0.000 2.867 50 T HA 0.532 4.883 4.350 0.001 0.000 0.282 50 T C -0.681 173.984 174.700 -0.058 0.000 1.000 50 T CA -0.420 61.657 62.100 -0.039 0.000 1.042 50 T CB 0.051 68.898 68.868 -0.034 0.000 0.973 50 T HN 0.630 nan 8.240 nan 0.000 0.465 51 C N 3.994 123.260 119.300 -0.056 0.000 3.311 51 C HA 0.782 5.242 4.460 0.001 0.000 0.325 51 C C -1.201 173.754 174.990 -0.058 0.000 1.352 51 C CA -1.439 57.518 59.018 -0.102 0.000 1.308 51 C CB 0.171 27.817 27.740 -0.156 0.000 1.619 51 C HN 0.876 nan 8.230 nan 0.000 0.469 52 L N 1.528 122.699 121.223 -0.087 0.000 2.272 52 L HA 0.745 5.085 4.340 0.001 0.000 0.289 52 L C -0.889 175.996 176.870 0.024 0.000 1.032 52 L CA -0.453 54.370 54.840 -0.028 0.000 0.810 52 L CB 0.905 42.940 42.059 -0.040 0.000 1.205 52 L HN 0.715 nan 8.230 nan 0.000 0.422 53 L N 5.357 126.621 121.223 0.068 0.000 2.255 53 L HA 0.384 4.724 4.340 0.001 0.000 0.289 53 L C -0.144 176.776 176.870 0.083 0.000 1.046 53 L CA 0.298 55.206 54.840 0.113 0.000 0.816 53 L CB 0.717 42.840 42.059 0.107 0.000 1.197 53 L HN 0.573 nan 8.230 nan 0.000 0.427 54 D N 5.468 125.924 120.400 0.093 0.000 2.467 54 D HA 0.247 4.887 4.640 0.001 0.000 0.220 54 D C -0.446 175.908 176.300 0.090 0.000 1.103 54 D CA -0.276 53.773 54.000 0.080 0.000 0.886 54 D CB 0.609 41.445 40.800 0.060 0.000 1.025 54 D HN 0.331 nan 8.370 nan 0.000 0.514 55 I N 4.135 124.770 120.570 0.108 0.000 2.315 55 I HA 0.136 4.306 4.170 0.001 0.000 0.291 55 I C -0.075 176.132 176.117 0.150 0.000 1.006 55 I CA -0.898 60.466 61.300 0.108 0.000 1.265 55 I CB 1.577 39.599 38.000 0.038 0.000 1.387 55 I HN 0.170 nan 8.210 nan 0.000 0.475 56 L N 7.238 128.520 121.223 0.099 0.000 2.283 56 L HA 0.367 4.707 4.340 0.001 0.000 0.281 56 L C -0.167 176.742 176.870 0.065 0.000 1.033 56 L CA -0.050 54.846 54.840 0.092 0.000 0.848 56 L CB 0.659 42.739 42.059 0.034 0.000 1.226 56 L HN 0.467 nan 8.230 nan 0.000 0.429 57 D N 3.450 123.913 120.400 0.105 0.000 2.339 57 D HA 0.161 4.802 4.640 0.001 0.000 0.256 57 D C -0.212 176.099 176.300 0.019 0.000 1.214 57 D CA 0.184 54.215 54.000 0.052 0.000 0.877 57 D CB 1.018 41.860 40.800 0.070 0.000 1.111 57 D HN 0.694 nan 8.370 nan 0.000 0.478 58 T N 0.350 114.894 114.554 -0.018 0.000 2.922 58 T HA 0.700 5.051 4.350 0.001 0.000 0.281 58 T C 0.273 174.957 174.700 -0.027 0.000 1.005 58 T CA -0.958 61.111 62.100 -0.052 0.000 0.982 58 T CB 1.304 70.125 68.868 -0.079 0.000 1.158 58 T HN 0.377 nan 8.240 nan 0.000 0.566 59 A N 0.125 122.934 122.820 -0.020 0.000 2.386 59 A HA 0.653 4.973 4.320 0.001 0.000 0.248 59 A C 1.009 178.608 177.584 0.025 0.000 1.082 59 A CA -0.174 51.871 52.037 0.013 0.000 0.789 59 A CB -0.587 18.432 19.000 0.032 0.000 1.025 59 A HN 1.222 nan 8.150 nan 0.000 0.490 71 Y N -0.491 119.844 120.300 0.058 0.000 2.583 71 Y HA 0.349 4.900 4.550 0.001 0.000 0.293 71 Y C 1.736 177.693 175.900 0.095 0.000 1.157 71 Y CA 0.422 58.561 58.100 0.064 0.000 1.315 71 Y CB -0.631 37.865 38.460 0.061 0.000 1.021 71 Y HN 0.012 nan 8.280 nan 0.000 0.536 72 M N -0.280 119.605 119.600 0.476 0.000 2.414 72 M HA 0.155 4.635 4.480 0.001 0.000 0.251 72 M C 2.094 178.596 176.300 0.338 0.000 1.116 72 M CA 0.363 55.932 55.300 0.448 0.000 1.056 72 M CB 0.258 33.114 32.600 0.426 0.000 1.388 72 M HN 0.164 nan 8.290 nan 0.000 0.487 73 R N 0.341 120.953 120.500 0.186 0.000 2.240 73 R HA -0.055 4.285 4.340 0.001 0.000 0.203 73 R C 1.918 178.286 176.300 0.113 0.000 1.011 73 R CA 1.651 57.827 56.100 0.127 0.000 1.007 73 R CB 0.090 30.423 30.300 0.055 0.000 0.911 73 R HN 0.389 nan 8.270 nan 0.000 0.468 74 T N -2.565 112.061 114.554 0.119 0.000 2.901 74 T HA 0.102 4.453 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 0.401 62.547 62.100 0.075 0.000 1.142 74 T CB -0.440 68.478 68.868 0.084 0.000 0.869 74 T HN 0.185 nan 8.240 nan 0.000 0.442 75 G N 0.764 109.566 108.800 0.004 0.000 2.368 75 G HA2 0.188 4.148 3.960 0.001 0.000 0.233 75 G HA3 0.188 4.148 3.960 0.001 0.000 0.233 75 G C 0.263 175.009 174.900 -0.257 0.000 1.267 75 G CA -0.251 44.726 45.100 -0.205 0.000 0.873 75 G HN 0.587 nan 8.290 nan 0.000 0.539 76 E N 0.882 120.934 120.200 -0.247 0.000 2.201 76 E HA 0.176 4.527 4.350 0.001 0.000 0.193 76 E C 1.365 177.825 176.600 -0.233 0.000 0.957 76 E CA 0.521 56.826 56.400 -0.158 0.000 0.858 76 E CB 0.559 30.236 29.700 -0.038 0.000 0.816 76 E HN 0.557 nan 8.360 nan 0.000 0.475 77 G N 0.135 108.720 108.800 -0.359 0.000 2.524 77 G HA2 0.547 4.508 3.960 0.001 0.000 0.310 77 G HA3 0.547 4.508 3.960 0.001 0.000 0.310 77 G C -1.365 173.251 174.900 -0.473 0.000 1.279 77 G CA -0.571 44.362 45.100 -0.278 0.000 0.974 77 G HN -0.076 nan 8.290 nan 0.000 0.484 78 F N 0.389 120.317 119.950 -0.037 0.000 2.495 78 F HA 0.511 5.039 4.527 0.001 0.000 0.327 78 F C 0.189 175.941 175.800 -0.080 0.000 1.103 78 F CA -0.825 57.145 58.000 -0.049 0.000 0.949 78 F CB 2.555 41.528 39.000 -0.045 0.000 1.142 78 F HN 0.062 nan 8.300 nan 0.000 0.457 79 L N 3.629 124.901 121.223 0.082 0.000 2.313 79 L HA 0.344 4.685 4.340 0.001 0.000 0.273 79 L C -1.114 175.747 176.870 -0.016 0.000 1.028 79 L CA -0.456 54.355 54.840 -0.049 0.000 0.871 79 L CB 0.613 42.543 42.059 -0.215 0.000 1.242 79 L HN 0.696 nan 8.230 nan 0.000 0.434 80 C N 3.977 123.289 119.300 0.020 0.000 2.416 80 C HA 0.342 4.803 4.460 0.001 0.000 0.355 80 C C 0.705 175.743 174.990 0.080 0.000 1.211 80 C CA -0.712 58.321 59.018 0.026 0.000 1.699 80 C CB -0.206 27.569 27.740 0.058 0.000 2.310 80 C HN 0.387 nan 8.230 nan 0.000 0.539 81 V N 4.789 124.719 119.914 0.026 0.000 2.630 81 V HA 0.780 4.901 4.120 0.001 0.000 0.305 81 V C -0.222 175.990 176.094 0.196 0.000 1.046 81 V CA -0.447 61.883 62.300 0.049 0.000 0.934 81 V CB 1.459 33.250 31.823 -0.055 0.000 1.003 81 V HN 0.775 nan 8.190 nan 0.000 0.451 82 F N 1.091 121.093 119.950 0.086 0.000 2.654 82 F HA 0.918 5.445 4.527 0.001 0.000 0.308 82 F C -0.364 175.508 175.800 0.121 0.000 1.108 82 F CA -1.234 56.843 58.000 0.129 0.000 0.957 82 F CB 1.153 40.288 39.000 0.225 0.000 1.309 82 F HN 0.645 nan 8.300 nan 0.000 0.446 83 A N 2.867 125.810 122.820 0.205 0.000 2.310 83 A HA 0.580 4.901 4.320 0.001 0.000 0.299 83 A C 0.962 178.656 177.584 0.183 0.000 1.147 83 A CA -0.423 51.646 52.037 0.053 0.000 0.818 83 A CB 0.393 19.441 19.000 0.081 0.000 1.096 83 A HN 1.292 nan 8.150 nan 0.000 0.495 84 I N 0.330 120.928 120.570 0.047 0.000 3.176 84 I HA -0.042 4.129 4.170 0.001 0.000 0.275 84 I C 0.960 177.140 176.117 0.107 0.000 1.298 84 I CA 1.368 62.753 61.300 0.141 0.000 1.445 84 I CB -0.199 37.836 38.000 0.057 0.000 1.075 84 I HN 0.638 nan 8.210 nan 0.000 0.482 85 N N 1.631 120.383 118.700 0.086 0.000 2.238 85 N HA 0.017 4.758 4.740 0.001 0.000 0.222 85 N C -0.508 175.053 175.510 0.084 0.000 1.133 85 N CA -0.245 52.844 53.050 0.065 0.000 0.854 85 N CB -0.328 38.184 38.487 0.042 0.000 1.041 85 N HN 0.624 nan 8.380 nan 0.000 0.510 86 N N -0.212 118.567 118.700 0.132 0.000 2.609 86 N HA 0.154 4.894 4.740 0.001 0.000 0.268 86 N C -0.183 175.431 175.510 0.173 0.000 1.106 86 N CA -0.188 52.946 53.050 0.140 0.000 0.823 86 N CB 0.994 39.572 38.487 0.151 0.000 1.263 86 N HN -0.183 nan 8.380 nan 0.000 0.533 87 T N 1.618 116.243 114.554 0.118 0.000 2.720 87 T HA -0.182 4.168 4.350 0.001 0.000 0.268 87 T C 1.696 176.492 174.700 0.160 0.000 1.037 87 T CA 1.111 63.281 62.100 0.117 0.000 1.144 87 T CB -0.039 68.867 68.868 0.063 0.000 0.864 87 T HN 0.490 nan 8.240 nan 0.000 0.444 88 K N 1.084 121.558 120.400 0.124 0.000 2.057 88 K HA -0.141 4.179 4.320 0.001 0.000 0.207 88 K C 2.632 179.315 176.600 0.138 0.000 1.049 88 K CA 1.679 58.031 56.287 0.109 0.000 0.931 88 K CB -0.282 32.269 32.500 0.084 0.000 0.714 88 K HN 0.439 nan 8.250 nan 0.000 0.440 89 S N 0.068 115.879 115.700 0.184 0.000 2.419 89 S HA -0.201 4.269 4.470 0.001 0.000 0.235 89 S C 1.851 176.594 174.600 0.238 0.000 1.019 89 S CA 1.080 59.420 58.200 0.234 0.000 0.982 89 S CB -0.620 62.746 63.200 0.277 0.000 0.789 89 S HN 0.472 nan 8.310 nan 0.000 0.490 90 F N 2.076 122.027 119.950 0.003 0.000 2.187 90 F HA 0.145 4.673 4.527 0.002 0.000 0.295 90 F C 2.286 177.980 175.800 -0.176 0.000 1.091 90 F CA 1.351 59.167 58.000 -0.306 0.000 1.308 90 F CB -0.117 38.620 39.000 -0.439 0.000 1.030 90 F HN 0.202 nan 8.300 nan 0.000 0.487 91 E N -0.174 119.992 120.200 -0.056 0.000 2.338 91 E HA -0.174 4.177 4.350 0.001 0.000 0.197 91 E C 1.167 177.709 176.600 -0.097 0.000 1.007 91 E CA 0.917 57.244 56.400 -0.122 0.000 0.849 91 E CB -0.096 29.606 29.700 0.004 0.000 0.774 91 E HN 0.445 nan 8.360 nan 0.000 0.506 92 D N 0.254 120.641 120.400 -0.021 0.000 2.348 92 D HA -0.033 4.607 4.640 0.001 0.000 0.211 92 D C 1.750 178.103 176.300 0.089 0.000 0.998 92 D CA 0.181 54.196 54.000 0.026 0.000 0.873 92 D CB 0.214 41.088 40.800 0.123 0.000 0.925 92 D HN 0.119 nan 8.370 nan 0.000 0.524 93 I N 0.878 121.484 120.570 0.060 0.000 2.151 93 I HA -0.302 3.869 4.170 0.001 0.000 0.243 93 I C 2.309 178.485 176.117 0.099 0.000 1.080 93 I CA 1.399 62.773 61.300 0.125 0.000 1.339 93 I CB -1.171 36.808 38.000 -0.035 0.000 1.039 93 I HN 0.141 nan 8.210 nan 0.000 0.409 94 H N 0.919 119.972 119.070 -0.029 0.000 2.357 94 H HA -0.234 4.322 4.556 0.001 0.000 0.296 94 H C 2.364 177.653 175.328 -0.065 0.000 1.108 94 H CA 2.329 58.379 56.048 0.004 0.000 1.273 94 H CB -0.059 29.691 29.762 -0.021 0.000 1.367 94 H HN 0.341 nan 8.280 nan 0.000 0.498 95 Q N -1.015 118.734 119.800 -0.085 0.000 2.030 95 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 95 Q C 1.922 177.744 176.000 -0.296 0.000 0.986 95 Q CA 2.077 57.737 55.803 -0.239 0.000 0.843 95 Q CB -0.162 28.358 28.738 -0.363 0.000 0.904 95 Q HN 0.594 nan 8.270 nan 0.000 0.420 96 Y N -0.088 120.142 120.300 -0.117 0.000 2.200 96 Y HA -0.231 4.320 4.550 0.001 0.000 0.290 96 Y C 2.486 178.242 175.900 -0.239 0.000 1.137 96 Y CA 1.542 59.556 58.100 -0.144 0.000 1.163 96 Y CB -0.474 37.927 38.460 -0.098 0.000 0.988 96 Y HN 0.150 nan 8.280 nan 0.000 0.518 97 R N 1.008 121.431 120.500 -0.128 0.000 2.103 97 R HA -0.185 4.155 4.340 0.001 0.000 0.242 97 R C 1.743 177.842 176.300 -0.336 0.000 1.142 97 R CA 2.076 57.984 56.100 -0.319 0.000 0.960 97 R CB -0.423 29.577 30.300 -0.500 0.000 0.858 97 R HN 0.253 nan 8.270 nan 0.000 0.439 98 E N 0.346 120.342 120.200 -0.341 0.000 2.076 98 E HA -0.207 4.143 4.350 0.001 0.000 0.190 98 E C 1.913 178.393 176.600 -0.201 0.000 0.979 98 E CA 1.305 57.533 56.400 -0.285 0.000 0.807 98 E CB -0.339 29.176 29.700 -0.308 0.000 0.761 98 E HN 0.654 nan 8.360 nan 0.000 0.454 99 Q N 0.690 120.383 119.800 -0.177 0.000 2.181 99 Q HA -0.149 4.191 4.340 0.001 0.000 0.205 99 Q C 2.118 178.026 176.000 -0.153 0.000 0.980 99 Q CA 1.087 56.812 55.803 -0.129 0.000 0.862 99 Q CB -0.043 28.643 28.738 -0.086 0.000 0.905 99 Q HN 0.254 nan 8.270 nan 0.000 0.429 100 I N 0.313 120.741 120.570 -0.236 0.000 2.206 100 I HA -0.224 3.947 4.170 0.001 0.000 0.239 100 I C 2.509 178.475 176.117 -0.252 0.000 1.078 100 I CA 1.194 62.274 61.300 -0.367 0.000 1.367 100 I CB -0.328 37.292 38.000 -0.634 0.000 1.078 100 I HN 0.185 nan 8.210 nan 0.000 0.413 101 K N 0.952 121.215 120.400 -0.228 0.000 2.228 101 K HA -0.264 4.057 4.320 0.001 0.000 0.205 101 K C 2.230 178.766 176.600 -0.107 0.000 1.045 101 K CA 1.508 57.702 56.287 -0.155 0.000 0.931 101 K CB -0.037 32.366 32.500 -0.161 0.000 0.727 101 K HN 0.149 nan 8.250 nan 0.000 0.458 102 R N 0.204 120.638 120.500 -0.111 0.000 2.052 102 R HA -0.045 4.296 4.340 0.001 0.000 0.224 102 R C 1.491 177.757 176.300 -0.057 0.000 1.165 102 R CA 1.407 57.462 56.100 -0.076 0.000 0.939 102 R CB -0.105 30.149 30.300 -0.076 0.000 0.834 102 R HN 0.195 nan 8.270 nan 0.000 0.435 103 V N -0.138 119.741 119.914 -0.058 0.000 3.366 103 V HA 0.129 4.249 4.120 0.001 0.000 0.325 103 V C -0.096 175.992 176.094 -0.009 0.000 1.168 103 V CA 0.942 63.224 62.300 -0.031 0.000 1.348 103 V CB -0.785 31.026 31.823 -0.020 0.000 1.069 103 V HN 0.307 nan 8.190 nan 0.000 0.416 104 K N -0.291 120.099 120.400 -0.017 0.000 3.118 104 K HA 0.121 4.442 4.320 0.001 0.000 0.157 104 K C -0.312 176.283 176.600 -0.008 0.000 1.043 104 K CA -0.296 55.993 56.287 0.003 0.000 1.073 104 K CB 0.179 32.694 32.500 0.024 0.000 0.685 104 K HN 0.364 nan 8.250 nan 0.000 0.390 105 D N 2.561 122.953 120.400 -0.014 0.000 3.091 105 D HA -0.188 4.453 4.640 0.001 0.000 0.201 105 D C -0.575 175.721 176.300 -0.007 0.000 1.248 105 D CA 1.432 55.425 54.000 -0.011 0.000 0.609 105 D CB -0.246 40.551 40.800 -0.005 0.000 0.970 105 D HN 0.156 nan 8.370 nan 0.000 0.396 106 S N -0.165 115.527 115.700 -0.013 0.000 2.543 106 S HA 0.153 4.623 4.470 0.001 0.000 0.271 106 S C 0.371 174.966 174.600 -0.008 0.000 1.148 106 S CA -0.836 57.362 58.200 -0.003 0.000 0.914 106 S CB 1.905 65.104 63.200 -0.003 0.000 1.096 106 S HN -0.018 nan 8.310 nan 0.000 0.471 107 D N 1.703 122.108 120.400 0.008 0.000 2.323 107 D HA 0.054 4.695 4.640 0.001 0.000 0.209 107 D C -0.172 176.139 176.300 0.017 0.000 0.973 107 D CA 0.897 54.902 54.000 0.007 0.000 0.874 107 D CB 0.217 41.030 40.800 0.021 0.000 0.930 107 D HN 0.791 nan 8.370 nan 0.000 0.521 108 D N 0.327 120.752 120.400 0.042 0.000 2.542 108 D HA 0.208 4.849 4.640 0.001 0.000 0.252 108 D C -0.612 175.738 176.300 0.083 0.000 1.222 108 D CA -0.569 53.475 54.000 0.073 0.000 0.895 108 D CB 1.769 42.637 40.800 0.112 0.000 1.207 108 D HN -0.292 nan 8.370 nan 0.000 0.558 109 V N 2.529 122.473 119.914 0.050 0.000 2.604 109 V HA 0.398 4.519 4.120 0.001 0.000 0.305 109 V C -2.264 173.884 176.094 0.090 0.000 1.043 109 V CA -1.885 60.435 62.300 0.033 0.000 0.888 109 V CB 1.956 33.808 31.823 0.047 0.000 0.995 109 V HN 0.434 nan 8.190 nan 0.000 0.429 110 P HA 0.163 nan 4.420 nan 0.000 0.260 110 P C -0.543 176.832 177.300 0.125 0.000 1.172 110 P CA 0.577 63.739 63.100 0.103 0.000 0.760 110 P CB 0.148 31.878 31.700 0.049 0.000 0.773 111 M N 2.401 122.060 119.600 0.098 0.000 2.660 111 M HA 0.420 4.900 4.480 0.001 0.000 0.281 111 M C -2.305 174.036 176.300 0.068 0.000 1.131 111 M CA -0.733 54.629 55.300 0.102 0.000 0.858 111 M CB 1.639 34.300 32.600 0.103 0.000 1.732 111 M HN -0.040 nan 8.290 nan 0.000 0.516 112 V N 3.484 123.430 119.914 0.053 0.000 2.638 112 V HA 0.529 4.649 4.120 0.001 0.000 0.306 112 V C -1.067 175.081 176.094 0.091 0.000 1.052 112 V CA -0.779 61.555 62.300 0.056 0.000 0.885 112 V CB 1.975 33.793 31.823 -0.009 0.000 0.999 112 V HN 0.802 nan 8.190 nan 0.000 0.424 113 L N 6.074 127.413 121.223 0.193 0.000 2.331 113 L HA 0.623 4.963 4.340 0.001 0.000 0.278 113 L C -0.437 176.618 176.870 0.308 0.000 1.106 113 L CA 0.470 55.502 54.840 0.320 0.000 0.824 113 L CB 1.346 43.688 42.059 0.472 0.000 1.142 113 L HN 0.462 nan 8.230 nan 0.000 0.443 114 V N 4.485 124.531 119.914 0.221 0.000 2.531 114 V HA 0.596 4.717 4.120 0.001 0.000 0.301 114 V C 0.419 176.365 176.094 -0.246 0.000 1.034 114 V CA -0.500 61.788 62.300 -0.020 0.000 0.865 114 V CB 1.570 33.308 31.823 -0.141 0.000 0.995 114 V HN 0.885 nan 8.190 nan 0.000 0.424 115 G N 2.921 111.491 108.800 -0.383 0.000 2.504 115 G HA2 0.384 4.345 3.960 0.001 0.000 0.326 115 G HA3 0.384 4.345 3.960 0.001 0.000 0.326 115 G C -0.344 174.267 174.900 -0.483 0.000 1.073 115 G CA -0.322 44.261 45.100 -0.861 0.000 1.030 115 G HN 0.624 nan 8.290 nan 0.000 0.448 116 N N 1.309 119.746 118.700 -0.438 0.000 2.434 116 N HA 0.266 5.007 4.740 0.001 0.000 0.266 116 N C 0.724 176.131 175.510 -0.172 0.000 1.223 116 N CA -0.412 52.494 53.050 -0.240 0.000 0.972 116 N CB 0.441 38.826 38.487 -0.170 0.000 1.207 116 N HN 0.486 nan 8.380 nan 0.000 0.525 117 K N -0.505 119.816 120.400 -0.132 0.000 3.192 117 K HA -0.179 4.142 4.320 0.001 0.000 0.278 117 K C 0.589 177.132 176.600 -0.094 0.000 1.164 117 K CA 0.757 56.983 56.287 -0.101 0.000 0.816 117 K CB -2.619 29.850 32.500 -0.052 0.000 1.256 117 K HN 0.687 nan 8.250 nan 0.000 0.497 118 C N -0.578 118.655 119.300 -0.112 0.000 2.525 118 C HA 0.002 4.463 4.460 0.001 0.000 0.279 118 C C 1.682 176.626 174.990 -0.078 0.000 1.437 118 C CA 0.448 59.413 59.018 -0.087 0.000 1.704 118 C CB -0.720 26.961 27.740 -0.098 0.000 1.672 118 C HN 0.547 nan 8.230 nan 0.000 0.582 119 D N 0.525 120.870 120.400 -0.092 0.000 2.339 119 D HA 0.064 4.705 4.640 0.001 0.000 0.217 119 D C 0.754 177.020 176.300 -0.057 0.000 1.050 119 D CA 0.122 54.071 54.000 -0.085 0.000 0.856 119 D CB 0.042 40.767 40.800 -0.124 0.000 0.922 119 D HN 0.547 nan 8.370 nan 0.000 0.518 120 L N 0.041 121.238 121.223 -0.044 0.000 2.431 120 L HA 0.497 4.837 4.340 0.001 0.000 0.260 120 L C 1.291 178.152 176.870 -0.016 0.000 1.098 120 L CA -0.551 54.275 54.840 -0.024 0.000 0.800 120 L CB 1.356 43.408 42.059 -0.012 0.000 1.210 120 L HN -0.115 nan 8.230 nan 0.000 0.465 121 A N 0.376 123.191 122.820 -0.008 0.000 2.288 121 A HA 0.389 4.709 4.320 0.001 0.000 0.216 121 A C 1.071 178.655 177.584 -0.001 0.000 1.199 121 A CA 0.430 52.463 52.037 -0.006 0.000 0.891 121 A CB 0.098 19.095 19.000 -0.005 0.000 0.923 121 A HN 0.653 nan 8.150 nan 0.000 0.500 122 A N 1.047 123.868 122.820 0.003 0.000 3.037 122 A HA 0.434 4.755 4.320 0.001 0.000 0.272 122 A C 0.477 178.067 177.584 0.010 0.000 1.723 122 A CA -0.303 51.738 52.037 0.007 0.000 1.413 122 A CB -0.703 18.304 19.000 0.012 0.000 1.112 122 A HN 0.402 nan 8.150 nan 0.000 0.606 123 R N 1.324 121.827 120.500 0.006 0.000 2.294 123 R HA 0.364 4.705 4.340 0.001 0.000 0.319 123 R C 0.548 176.848 176.300 0.001 0.000 0.984 123 R CA 0.483 56.588 56.100 0.008 0.000 0.861 123 R CB 0.744 31.046 30.300 0.004 0.000 1.104 123 R HN 0.481 nan 8.270 nan 0.000 0.451 124 T N -0.448 114.108 114.554 0.003 0.000 3.040 124 T HA 0.196 4.547 4.350 0.001 0.000 0.266 124 T C 0.008 174.671 174.700 -0.061 0.000 1.005 124 T CA -0.198 61.893 62.100 -0.015 0.000 0.906 124 T CB 0.464 69.335 68.868 0.004 0.000 1.082 124 T HN 0.196 nan 8.240 nan 0.000 0.531 125 V N 3.008 122.878 119.914 -0.074 0.000 2.409 125 V HA 0.379 4.500 4.120 0.001 0.000 0.290 125 V C -0.228 175.775 176.094 -0.152 0.000 1.017 125 V CA -1.194 60.978 62.300 -0.213 0.000 0.841 125 V CB 1.557 33.206 31.823 -0.290 0.000 1.003 125 V HN 0.356 nan 8.190 nan 0.000 0.426 126 E N 2.274 122.369 120.200 -0.175 0.000 2.422 126 E HA 0.158 4.509 4.350 0.001 0.000 0.260 126 E C 0.888 177.430 176.600 -0.097 0.000 1.108 126 E CA -0.101 56.238 56.400 -0.102 0.000 0.943 126 E CB 0.974 30.616 29.700 -0.097 0.000 0.961 126 E HN 0.548 nan 8.360 nan 0.000 0.443 127 S N 1.283 116.980 115.700 -0.006 0.000 2.387 127 S HA -0.132 4.339 4.470 0.001 0.000 0.226 127 S C 1.735 176.312 174.600 -0.039 0.000 1.026 127 S CA 0.914 59.150 58.200 0.061 0.000 0.972 127 S CB -0.065 63.232 63.200 0.162 0.000 0.814 127 S HN 0.372 nan 8.310 nan 0.000 0.477 128 R N 1.768 122.246 120.500 -0.036 0.000 2.139 128 R HA -0.061 4.279 4.340 0.001 0.000 0.243 128 R C 2.190 178.437 176.300 -0.089 0.000 1.145 128 R CA 1.516 57.589 56.100 -0.045 0.000 0.976 128 R CB -0.429 29.849 30.300 -0.036 0.000 0.866 128 R HN 0.481 nan 8.270 nan 0.000 0.449 129 Q N -1.304 118.410 119.800 -0.144 0.000 2.049 129 Q HA -0.025 4.316 4.340 0.001 0.000 0.198 129 Q C 2.067 177.991 176.000 -0.127 0.000 0.971 129 Q CA 1.532 57.229 55.803 -0.177 0.000 0.833 129 Q CB -0.136 28.382 28.738 -0.367 0.000 0.896 129 Q HN 0.457 nan 8.270 nan 0.000 0.434 130 A N 0.647 123.304 122.820 -0.271 0.000 1.930 130 A HA -0.232 4.088 4.320 0.001 0.000 0.217 130 A C 1.934 179.296 177.584 -0.370 0.000 1.175 130 A CA 1.332 53.188 52.037 -0.301 0.000 0.627 130 A CB -0.425 18.086 19.000 -0.815 0.000 0.815 130 A HN 0.308 nan 8.150 nan 0.000 0.443 131 Q N -0.184 119.424 119.800 -0.319 0.000 2.030 131 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 131 Q C 1.630 177.584 176.000 -0.075 0.000 0.986 131 Q CA 1.850 57.582 55.803 -0.118 0.000 0.843 131 Q CB -0.202 28.529 28.738 -0.013 0.000 0.904 131 Q HN 0.603 nan 8.270 nan 0.000 0.420 132 D N 0.259 120.613 120.400 -0.078 0.000 2.116 132 D HA -0.194 4.447 4.640 0.001 0.000 0.193 132 D C 1.775 177.995 176.300 -0.133 0.000 0.998 132 D CA 0.921 54.874 54.000 -0.079 0.000 0.836 132 D CB -0.309 40.450 40.800 -0.068 0.000 0.951 132 D HN 0.131 nan 8.370 nan 0.000 0.449 133 L N 0.569 121.697 121.223 -0.160 0.000 2.083 133 L HA -0.086 4.254 4.340 0.001 0.000 0.209 133 L C 2.070 178.709 176.870 -0.386 0.000 1.083 133 L CA 1.687 56.322 54.840 -0.342 0.000 0.752 133 L CB -0.595 41.291 42.059 -0.289 0.000 0.899 133 L HN -0.012 nan 8.230 nan 0.000 0.433 134 A N -0.560 122.194 122.820 -0.109 0.000 1.898 134 A HA -0.182 4.139 4.320 0.001 0.000 0.216 134 A C 2.424 180.042 177.584 0.056 0.000 1.181 134 A CA 1.574 53.655 52.037 0.072 0.000 0.620 134 A CB -0.480 18.604 19.000 0.139 0.000 0.819 134 A HN 0.467 nan 8.150 nan 0.000 0.442 135 R N 0.183 120.681 120.500 -0.004 0.000 2.081 135 R HA -0.115 4.225 4.340 0.001 0.000 0.235 135 R C 2.537 178.830 176.300 -0.011 0.000 1.131 135 R CA 1.644 57.748 56.100 0.007 0.000 0.960 135 R CB -0.392 29.903 30.300 -0.009 0.000 0.856 135 R HN 0.690 nan 8.270 nan 0.000 0.436 136 S N -0.371 115.264 115.700 -0.108 0.000 2.500 136 S HA -0.117 4.353 4.470 0.001 0.000 0.239 136 S C 1.301 175.902 174.600 0.001 0.000 0.989 136 S CA 0.803 58.931 58.200 -0.121 0.000 0.951 136 S CB -0.119 62.923 63.200 -0.263 0.000 0.759 136 S HN 0.291 nan 8.310 nan 0.000 0.523 137 Y N 0.919 121.235 120.300 0.026 0.000 2.500 137 Y HA 0.444 4.995 4.550 0.001 0.000 0.284 137 Y C 2.290 178.211 175.900 0.035 0.000 1.118 137 Y CA -0.462 57.655 58.100 0.029 0.000 1.241 137 Y CB -0.535 37.943 38.460 0.030 0.000 1.171 137 Y HN 0.384 nan 8.280 nan 0.000 0.540 138 G N 0.836 109.756 108.800 0.200 0.000 2.176 138 G HA2 -0.231 3.730 3.960 0.001 0.000 0.232 138 G HA3 -0.231 3.730 3.960 0.001 0.000 0.232 138 G C 0.254 175.231 174.900 0.128 0.000 0.986 138 G CA 0.150 45.328 45.100 0.130 0.000 0.643 138 G HN 0.400 nan 8.290 nan 0.000 0.522 139 I N -1.498 119.172 120.570 0.168 0.000 2.676 139 I HA 0.820 4.991 4.170 0.001 0.000 0.309 139 I C -2.293 173.919 176.117 0.158 0.000 0.990 139 I CA -3.012 58.376 61.300 0.147 0.000 1.168 139 I CB 1.381 39.471 38.000 0.150 0.000 1.343 139 I HN -0.135 nan 8.210 nan 0.000 0.482 140 P HA 0.199 nan 4.420 nan 0.000 0.276 140 P C -1.682 175.747 177.300 0.214 0.000 1.244 140 P CA 0.067 63.251 63.100 0.140 0.000 0.801 140 P CB 0.303 32.051 31.700 0.080 0.000 1.006 141 Y N 2.253 122.599 120.300 0.077 0.000 2.350 141 Y HA 0.666 5.216 4.550 0.000 0.000 0.338 141 Y C -1.203 174.728 175.900 0.052 0.000 0.961 141 Y CA -0.968 57.188 58.100 0.094 0.000 1.100 141 Y CB 0.876 39.412 38.460 0.126 0.000 1.179 141 Y HN 0.218 nan 8.280 nan 0.000 0.454 142 I N 5.406 125.607 120.570 -0.614 0.000 2.686 142 I HA 0.331 4.501 4.170 0.001 0.000 0.295 142 I C -1.029 174.667 176.117 -0.703 0.000 1.114 142 I CA -0.948 60.002 61.300 -0.583 0.000 1.038 142 I CB 2.508 40.345 38.000 -0.271 0.000 1.238 142 I HN 0.536 nan 8.210 nan 0.000 0.420 143 E N 3.708 123.581 120.200 -0.544 0.000 2.191 143 E HA 0.531 4.882 4.350 0.001 0.000 0.278 143 E C -0.778 175.675 176.600 -0.246 0.000 0.972 143 E CA -0.497 55.679 56.400 -0.373 0.000 0.804 143 E CB 2.346 31.893 29.700 -0.255 0.000 1.110 143 E HN 0.673 nan 8.360 nan 0.000 0.394 144 T N -1.085 113.338 114.554 -0.219 0.000 2.896 144 T HA 0.473 4.824 4.350 0.001 0.000 0.297 144 T C -0.606 173.998 174.700 -0.161 0.000 1.108 144 T CA -0.914 61.083 62.100 -0.172 0.000 1.004 144 T CB 1.823 70.593 68.868 -0.163 0.000 1.159 144 T HN 0.210 nan 8.240 nan 0.000 0.499 145 S N 0.298 115.907 115.700 -0.153 0.000 2.745 145 S HA 0.577 5.048 4.470 0.001 0.000 0.283 145 S C 1.138 175.611 174.600 -0.212 0.000 1.170 145 S CA -0.197 57.893 58.200 -0.184 0.000 1.119 145 S CB 0.273 63.361 63.200 -0.185 0.000 1.035 145 S HN 1.165 nan 8.310 nan 0.000 0.483 146 A N 4.514 127.211 122.820 -0.205 0.000 2.225 146 A HA 0.005 4.325 4.320 0.001 0.000 0.215 146 A C 1.907 179.245 177.584 -0.410 0.000 1.164 146 A CA 1.405 53.340 52.037 -0.171 0.000 0.710 146 A CB -0.267 18.720 19.000 -0.022 0.000 0.780 146 A HN 0.799 nan 8.150 nan 0.000 0.473 147 K N -0.317 119.625 120.400 -0.764 0.000 2.056 147 K HA -0.069 4.252 4.320 0.001 0.000 0.205 147 K C 1.783 178.097 176.600 -0.477 0.000 1.035 147 K CA 1.543 57.096 56.287 -1.224 0.000 0.955 147 K CB -0.222 31.501 32.500 -1.295 0.000 0.769 147 K HN 0.411 nan 8.250 nan 0.000 0.447 148 T N -1.223 113.141 114.554 -0.316 0.000 3.252 148 T HA 0.109 4.459 4.350 0.001 0.000 0.250 148 T C 0.787 175.413 174.700 -0.124 0.000 1.123 148 T CA 0.176 62.174 62.100 -0.169 0.000 1.006 148 T CB -0.130 68.658 68.868 -0.134 0.000 0.992 148 T HN 0.448 nan 8.240 nan 0.000 0.547 149 R N -0.083 120.334 120.500 -0.139 0.000 4.024 149 R HA -0.242 4.098 4.340 0.001 0.000 0.372 149 R C 0.236 176.485 176.300 -0.085 0.000 1.192 149 R CA 1.151 57.197 56.100 -0.090 0.000 1.183 149 R CB -1.759 28.511 30.300 -0.050 0.000 1.672 149 R HN 0.777 nan 8.270 nan 0.000 0.571 150 Q N -0.356 119.386 119.800 -0.098 0.000 2.286 150 Q HA 0.170 4.511 4.340 0.001 0.000 0.290 150 Q C 1.226 177.169 176.000 -0.095 0.000 1.049 150 Q CA 1.415 57.166 55.803 -0.087 0.000 0.923 150 Q CB 0.357 29.042 28.738 -0.089 0.000 1.183 150 Q HN 0.414 nan 8.270 nan 0.000 0.383 151 G N 2.390 111.138 108.800 -0.086 0.000 2.270 151 G HA2 -0.352 3.608 3.960 0.001 0.000 0.268 151 G HA3 -0.352 3.608 3.960 0.001 0.000 0.268 151 G C 0.751 175.595 174.900 -0.094 0.000 0.982 151 G CA 0.490 45.532 45.100 -0.098 0.000 0.628 151 G HN 0.596 nan 8.290 nan 0.000 0.544 152 V N 0.263 120.133 119.914 -0.074 0.000 2.453 152 V HA -0.219 3.902 4.120 0.001 0.000 0.252 152 V C 2.520 178.611 176.094 -0.004 0.000 1.068 152 V CA 2.915 65.205 62.300 -0.017 0.000 1.070 152 V CB -0.355 31.459 31.823 -0.015 0.000 0.664 152 V HN 0.675 nan 8.190 nan 0.000 0.461 153 E N -0.461 119.659 120.200 -0.134 0.000 2.060 153 E HA -0.138 4.212 4.350 0.001 0.000 0.189 153 E C 1.981 178.391 176.600 -0.316 0.000 0.974 153 E CA 0.993 57.179 56.400 -0.356 0.000 0.808 153 E CB -0.123 29.358 29.700 -0.365 0.000 0.768 153 E HN 0.600 nan 8.360 nan 0.000 0.453 154 D N 1.199 121.517 120.400 -0.136 0.000 2.133 154 D HA -0.219 4.421 4.640 0.001 0.000 0.192 154 D C 1.805 178.071 176.300 -0.057 0.000 1.001 154 D CA 1.524 55.493 54.000 -0.052 0.000 0.844 154 D CB -0.419 40.352 40.800 -0.050 0.000 0.944 154 D HN 0.182 nan 8.370 nan 0.000 0.447 155 A N 0.265 123.019 122.820 -0.109 0.000 1.849 155 A HA -0.220 4.101 4.320 0.001 0.000 0.217 155 A C 2.183 179.657 177.584 -0.183 0.000 1.202 155 A CA 1.537 53.468 52.037 -0.178 0.000 0.629 155 A CB -1.273 17.564 19.000 -0.272 0.000 0.834 155 A HN 0.222 nan 8.150 nan 0.000 0.447 156 F N -1.866 117.997 119.950 -0.144 0.000 2.171 156 F HA -0.159 4.368 4.527 0.000 0.000 0.300 156 F C 2.276 178.118 175.800 0.069 0.000 1.090 156 F CA 1.429 59.378 58.000 -0.084 0.000 1.293 156 F CB -0.427 38.484 39.000 -0.147 0.000 1.013 156 F HN 0.273 nan 8.300 nan 0.000 0.486 157 Y N -0.255 120.132 120.300 0.145 0.000 2.373 157 Y HA -0.099 4.452 4.550 0.001 0.000 0.293 157 Y C 2.583 178.492 175.900 0.015 0.000 1.129 157 Y CA 0.780 58.922 58.100 0.070 0.000 1.226 157 Y CB -1.749 36.745 38.460 0.056 0.000 1.000 157 Y HN -0.007 nan 8.280 nan 0.000 0.549 158 T N 0.589 115.234 114.554 0.150 0.000 2.812 158 T HA -0.136 4.214 4.350 0.001 0.000 0.264 158 T C 2.070 176.786 174.700 0.027 0.000 1.042 158 T CA 1.050 63.188 62.100 0.065 0.000 1.140 158 T CB -0.593 68.289 68.868 0.023 0.000 0.870 158 T HN 0.180 nan 8.240 nan 0.000 0.445 159 L N 1.407 122.634 121.223 0.007 0.000 2.079 159 L HA -0.035 4.305 4.340 0.001 0.000 0.210 159 L C 2.316 179.149 176.870 -0.061 0.000 1.081 159 L CA 1.435 56.258 54.840 -0.028 0.000 0.752 159 L CB -0.685 41.337 42.059 -0.062 0.000 0.896 159 L HN 0.061 nan 8.230 nan 0.000 0.433 160 V N -0.003 119.882 119.914 -0.049 0.000 2.307 160 V HA -0.235 3.885 4.120 0.001 0.000 0.245 160 V C 2.689 178.654 176.094 -0.214 0.000 1.045 160 V CA 1.966 64.132 62.300 -0.224 0.000 1.024 160 V CB -0.579 31.163 31.823 -0.135 0.000 0.651 160 V HN 0.468 nan 8.190 nan 0.000 0.449 161 R N -0.190 120.264 120.500 -0.075 0.000 2.127 161 R HA -0.151 4.190 4.340 0.001 0.000 0.238 161 R C 2.165 178.442 176.300 -0.038 0.000 1.134 161 R CA 1.174 57.248 56.100 -0.043 0.000 0.975 161 R CB -0.319 29.981 30.300 -0.000 0.000 0.865 161 R HN 0.533 nan 8.270 nan 0.000 0.447 162 E N 0.810 120.991 120.200 -0.031 0.000 2.106 162 E HA -0.094 4.256 4.350 0.001 0.000 0.192 162 E C 2.024 178.637 176.600 0.021 0.000 0.984 162 E CA 0.876 57.278 56.400 0.003 0.000 0.806 162 E CB 0.000 29.713 29.700 0.020 0.000 0.750 162 E HN 0.406 nan 8.360 nan 0.000 0.458 163 I N 0.424 120.960 120.570 -0.056 0.000 2.676 163 I HA -0.153 4.017 4.170 0.001 0.000 0.259 163 I C 2.203 178.324 176.117 0.006 0.000 1.194 163 I CA 0.569 61.845 61.300 -0.040 0.000 1.473 163 I CB -0.142 37.722 38.000 -0.226 0.000 1.096 163 I HN -0.079 nan 8.210 nan 0.000 0.443 164 R N 0.621 121.094 120.500 -0.045 0.000 2.280 164 R HA -0.059 4.281 4.340 0.001 0.000 0.207 164 R C 1.382 177.700 176.300 0.030 0.000 1.043 164 R CA 0.511 56.625 56.100 0.024 0.000 1.006 164 R CB 0.013 30.323 30.300 0.018 0.000 0.885 164 R HN 0.379 nan 8.270 nan 0.000 0.467 165 Q N -0.179 119.625 119.800 0.006 0.000 2.322 165 Q HA 0.072 4.412 4.340 0.001 0.000 0.203 165 Q C 0.014 175.908 176.000 -0.177 0.000 0.923 165 Q CA 0.618 56.379 55.803 -0.070 0.000 0.949 165 Q CB 0.315 28.997 28.738 -0.094 0.000 1.039 165 Q HN 0.382 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 4.556 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 0.026 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496