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 2f4p_1_C DATA FIRST_RESID 3 DATA SEQUENCE DDIFERGSKG SSDFFTGNVW VKXLVTDENG VFNTQVYDVV FEPGARTHWH DATA SEQUENCE SHPGGQILIV TRGKGFYQER GKPARILKKG DVVEIPPNVV HWHGAAPDEE DATA SEQUENCE LVHIGISTQV HLGPAEWLGS VTEEEYRKAT EGK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.270 176.300 -0.050 0.000 2.045 3 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 3 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 4 D N -0.297 120.075 120.400 -0.046 0.000 2.357 4 D HA 0.494 5.134 4.640 0.000 0.000 0.242 4 D C 1.327 177.554 176.300 -0.121 0.000 1.153 4 D CA -0.251 53.719 54.000 -0.049 0.000 0.918 4 D CB 1.558 42.351 40.800 -0.011 0.000 1.181 4 D HN 0.476 nan 8.370 nan 0.000 0.435 5 I N -0.166 120.280 120.570 -0.206 0.000 2.500 5 I HA -0.060 4.110 4.170 0.000 0.000 0.252 5 I C 0.218 175.915 176.117 -0.700 0.000 1.142 5 I CA 0.916 61.903 61.300 -0.521 0.000 1.451 5 I CB 0.054 37.609 38.000 -0.741 0.000 1.093 5 I HN 0.174 nan 8.210 nan 0.000 0.430 6 F N 0.246 120.182 119.950 -0.024 0.000 2.577 6 F HA 0.533 5.060 4.527 0.000 0.000 0.318 6 F C 0.682 176.456 175.800 -0.042 0.000 1.065 6 F CA -1.108 56.876 58.000 -0.027 0.000 0.929 6 F CB 0.507 39.495 39.000 -0.019 0.000 1.237 6 F HN -0.242 nan 8.300 nan 0.000 0.468 7 E N 1.564 121.858 120.200 0.157 0.000 2.392 7 E HA 0.357 4.707 4.350 0.000 0.000 0.259 7 E C 0.002 176.617 176.600 0.025 0.000 1.108 7 E CA -0.732 55.693 56.400 0.042 0.000 0.916 7 E CB 0.277 29.985 29.700 0.014 0.000 0.989 7 E HN 0.588 nan 8.360 nan 0.000 0.432 8 R N 0.370 120.821 120.500 -0.082 0.000 2.694 8 R HA 0.388 4.728 4.340 0.000 0.000 0.268 8 R C 1.014 177.288 176.300 -0.044 0.000 1.061 8 R CA 0.431 56.454 56.100 -0.128 0.000 1.133 8 R CB 0.926 30.965 30.300 -0.436 0.000 1.020 8 R HN 0.715 nan 8.270 nan 0.000 0.475 9 G N 0.608 109.446 108.800 0.063 0.000 2.975 9 G HA2 0.171 4.131 3.960 0.000 0.000 0.159 9 G HA3 0.171 4.131 3.960 0.000 0.000 0.159 9 G C -0.581 174.457 174.900 0.229 0.000 1.525 9 G CA -0.344 44.815 45.100 0.099 0.000 1.075 9 G HN 0.494 nan 8.290 nan 0.000 0.574 10 S N -0.750 115.057 115.700 0.179 0.000 2.621 10 S HA 0.509 4.980 4.470 0.000 0.000 0.302 10 S C -0.363 174.242 174.600 0.009 0.000 1.093 10 S CA -0.610 57.690 58.200 0.167 0.000 1.017 10 S CB 1.850 65.083 63.200 0.056 0.000 1.077 10 S HN 0.469 nan 8.310 nan 0.000 0.517 11 K N 1.618 121.912 120.400 -0.177 0.000 2.412 11 K HA 0.367 4.687 4.320 0.000 0.000 0.281 11 K C 0.500 176.862 176.600 -0.398 0.000 1.027 11 K CA 0.125 56.071 56.287 -0.568 0.000 0.989 11 K CB -0.073 32.083 32.500 -0.573 0.000 0.935 11 K HN 0.712 nan 8.250 nan 0.000 0.475 12 G N 2.279 110.750 108.800 -0.549 0.000 2.467 12 G HA2 0.115 4.075 3.960 0.000 0.000 0.257 12 G HA3 0.115 4.075 3.960 0.000 0.000 0.257 12 G C -0.570 174.249 174.900 -0.136 0.000 1.227 12 G CA -0.590 44.266 45.100 -0.407 0.000 0.835 12 G HN 0.630 nan 8.290 nan 0.000 0.556 13 S N -0.106 115.638 115.700 0.074 0.000 2.549 13 S HA 0.100 4.570 4.470 0.000 0.000 0.286 13 S C 1.966 176.467 174.600 -0.165 0.000 1.314 13 S CA 0.199 58.340 58.200 -0.098 0.000 1.062 13 S CB 0.529 63.604 63.200 -0.210 0.000 0.865 13 S HN 1.058 nan 8.310 nan 0.000 0.498 14 S N 3.197 118.762 115.700 -0.226 0.000 2.469 14 S HA -0.114 4.356 4.470 0.000 0.000 0.238 14 S C 0.984 175.364 174.600 -0.367 0.000 0.998 14 S CA 1.124 59.192 58.200 -0.220 0.000 0.957 14 S CB -0.340 62.763 63.200 -0.162 0.000 0.764 14 S HN 0.790 nan 8.310 nan 0.000 0.514 15 D N 0.661 120.674 120.400 -0.646 0.000 2.269 15 D HA 0.062 4.703 4.640 0.000 0.000 0.208 15 D C 0.650 176.169 176.300 -1.302 0.000 0.963 15 D CA 0.851 54.291 54.000 -0.933 0.000 0.864 15 D CB -0.165 39.804 40.800 -1.385 0.000 0.936 15 D HN 0.576 nan 8.370 nan 0.000 0.505 16 F N -1.560 117.758 119.950 -1.053 0.000 2.784 16 F HA 0.296 4.823 4.527 0.000 0.000 0.323 16 F C 0.049 174.747 175.800 -1.837 0.000 1.085 16 F CA -0.476 56.441 58.000 -1.805 0.000 1.196 16 F CB 0.272 37.939 39.000 -2.222 0.000 1.053 16 F HN -0.284 nan 8.300 nan 0.000 0.578 17 F N -0.605 118.891 119.950 -0.756 0.000 2.588 17 F HA 0.554 5.081 4.527 0.000 0.000 0.310 17 F C 0.109 175.819 175.800 -0.151 0.000 1.082 17 F CA -1.246 56.565 58.000 -0.315 0.000 0.929 17 F CB 1.672 40.556 39.000 -0.193 0.000 1.254 17 F HN -0.457 nan 8.300 nan 0.000 0.455 18 T N 1.888 116.563 114.554 0.203 0.000 2.767 18 T HA 0.639 4.989 4.350 0.000 0.000 0.284 18 T C 0.224 174.947 174.700 0.037 0.000 0.973 18 T CA -0.054 62.101 62.100 0.091 0.000 0.996 18 T CB 1.095 69.966 68.868 0.005 0.000 0.927 18 T HN 1.149 nan 8.240 nan 0.000 0.456 19 G N 3.887 112.677 108.800 -0.018 0.000 2.725 19 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 19 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 19 G C -0.811 174.033 174.900 -0.093 0.000 1.357 19 G CA -1.040 44.034 45.100 -0.042 0.000 0.866 19 G HN 0.684 nan 8.290 nan 0.000 0.548 20 N N -0.064 118.567 118.700 -0.115 0.000 2.408 20 N HA 0.518 5.258 4.740 0.000 0.000 0.257 20 N C -0.169 175.132 175.510 -0.348 0.000 1.064 20 N CA -0.047 52.839 53.050 -0.273 0.000 0.952 20 N CB 1.509 39.903 38.487 -0.155 0.000 1.093 20 N HN 0.669 nan 8.380 nan 0.000 0.490 21 V N 2.295 121.808 119.914 -0.667 0.000 2.709 21 V HA 0.473 4.593 4.120 0.000 0.000 0.308 21 V C -0.969 174.532 176.094 -0.989 0.000 1.062 21 V CA -0.888 60.942 62.300 -0.784 0.000 0.901 21 V CB 1.667 32.833 31.823 -1.095 0.000 1.003 21 V HN 0.538 nan 8.190 nan 0.000 0.425 22 W N 2.969 124.006 121.300 -0.438 0.000 2.475 22 W HA 0.751 5.411 4.660 0.000 0.000 0.317 22 W C -0.668 175.652 176.519 -0.333 0.000 1.046 22 W CA -0.750 56.406 57.345 -0.315 0.000 1.215 22 W CB 1.786 31.131 29.460 -0.193 0.000 1.335 22 W HN 0.296 nan 8.180 nan 0.000 0.471 23 V N 3.820 123.677 119.914 -0.094 0.000 2.448 23 V HA 0.479 4.599 4.120 0.000 0.000 0.295 23 V C 0.018 176.107 176.094 -0.009 0.000 1.025 23 V CA -1.241 61.003 62.300 -0.093 0.000 0.859 23 V CB 1.254 32.986 31.823 -0.153 0.000 0.988 23 V HN 0.549 nan 8.190 nan 0.000 0.431 27 V N 0.623 120.505 119.914 -0.052 0.000 2.419 27 V HA 0.211 4.331 4.120 0.000 0.000 0.287 27 V C 0.842 176.952 176.094 0.027 0.000 1.017 27 V CA 0.357 62.636 62.300 -0.034 0.000 0.844 27 V CB 1.398 33.156 31.823 -0.107 0.000 1.011 27 V HN 0.271 nan 8.190 nan 0.000 0.429 28 T N 1.854 116.437 114.554 0.049 0.000 3.067 28 T HA -0.024 4.327 4.350 0.000 0.000 0.261 28 T C 0.991 175.749 174.700 0.097 0.000 1.110 28 T CA 1.019 63.163 62.100 0.073 0.000 1.113 28 T CB -0.411 68.494 68.868 0.062 0.000 0.917 28 T HN 0.869 nan 8.240 nan 0.000 0.499 29 D N 1.249 121.724 120.400 0.124 0.000 2.689 29 D HA -0.159 4.481 4.640 0.000 0.000 0.237 29 D C 0.643 177.014 176.300 0.120 0.000 1.148 29 D CA 0.925 55.031 54.000 0.177 0.000 0.656 29 D CB -1.346 39.573 40.800 0.199 0.000 1.050 29 D HN 0.707 nan 8.370 nan 0.000 0.426 30 E N -0.341 119.917 120.200 0.096 0.000 2.153 30 E HA -0.186 4.164 4.350 0.000 0.000 0.194 30 E C 1.184 177.818 176.600 0.056 0.000 0.988 30 E CA 1.250 57.692 56.400 0.070 0.000 0.811 30 E CB 0.108 29.843 29.700 0.058 0.000 0.746 30 E HN 0.344 nan 8.360 nan 0.000 0.466 31 N N -0.793 117.939 118.700 0.052 0.000 2.336 31 N HA 0.083 4.823 4.740 0.000 0.000 0.189 31 N C 0.599 176.112 175.510 0.005 0.000 1.113 31 N CA 0.853 53.917 53.050 0.022 0.000 0.858 31 N CB 1.001 39.492 38.487 0.008 0.000 0.970 31 N HN 0.298 nan 8.380 nan 0.000 0.471 32 G N -0.203 108.613 108.800 0.026 0.000 2.168 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 32 G C 1.070 175.937 174.900 -0.056 0.000 0.977 32 G CA 0.637 45.744 45.100 0.011 0.000 0.659 32 G HN 0.227 nan 8.290 nan 0.000 0.533 33 V N -0.659 119.175 119.914 -0.133 0.000 2.343 33 V HA -0.078 4.043 4.120 0.000 0.000 0.247 33 V C 2.304 178.119 176.094 -0.465 0.000 1.051 33 V CA 2.566 64.645 62.300 -0.368 0.000 1.036 33 V CB -0.544 30.920 31.823 -0.597 0.000 0.654 33 V HN 0.410 nan 8.190 nan 0.000 0.451 34 F N -0.672 119.272 119.950 -0.010 0.000 2.698 34 F HA 0.256 4.783 4.527 0.000 0.000 0.295 34 F C 1.466 177.252 175.800 -0.023 0.000 1.124 34 F CA 0.382 58.374 58.000 -0.013 0.000 1.426 34 F CB -0.530 38.468 39.000 -0.003 0.000 1.120 34 F HN 0.222 nan 8.300 nan 0.000 0.583 35 N N 0.986 119.750 118.700 0.106 0.000 2.721 35 N HA -0.203 4.537 4.740 0.000 0.000 0.249 35 N C -1.206 174.369 175.510 0.109 0.000 1.072 35 N CA 1.162 54.248 53.050 0.060 0.000 0.710 35 N CB -1.188 37.255 38.487 -0.073 0.000 0.993 35 N HN 0.216 nan 8.380 nan 0.000 0.547 36 T N 0.300 114.944 114.554 0.150 0.000 3.041 36 T HA 0.387 4.737 4.350 0.000 0.000 0.321 36 T C -0.715 174.046 174.700 0.101 0.000 1.184 36 T CA -0.751 61.415 62.100 0.111 0.000 1.050 36 T CB 1.989 70.910 68.868 0.089 0.000 1.159 36 T HN 0.110 nan 8.240 nan 0.000 0.469 37 Q N 1.093 120.944 119.800 0.085 0.000 2.348 37 Q HA 0.845 5.185 4.340 0.000 0.000 0.271 37 Q C -1.186 174.847 176.000 0.054 0.000 1.067 37 Q CA -1.089 54.767 55.803 0.088 0.000 0.839 37 Q CB 2.725 31.546 28.738 0.137 0.000 1.354 37 Q HN 0.420 nan 8.270 nan 0.000 0.447 38 V N 1.975 121.908 119.914 0.030 0.000 2.686 38 V HA 0.487 4.607 4.120 0.000 0.000 0.306 38 V C -1.383 174.707 176.094 -0.007 0.000 1.065 38 V CA -0.907 61.356 62.300 -0.060 0.000 0.894 38 V CB 1.021 32.772 31.823 -0.119 0.000 1.004 38 V HN 0.748 nan 8.190 nan 0.000 0.424 39 Y N 0.823 121.093 120.300 -0.050 0.000 2.605 39 Y HA 0.901 5.451 4.550 0.000 0.000 0.343 39 Y C -1.019 174.800 175.900 -0.135 0.000 1.036 39 Y CA -1.521 56.529 58.100 -0.083 0.000 1.065 39 Y CB 1.777 40.235 38.460 -0.003 0.000 1.288 39 Y HN 0.560 nan 8.280 nan 0.000 0.481 40 D N 0.812 121.186 120.400 -0.043 0.000 2.362 40 D HA 0.555 5.195 4.640 0.000 0.000 0.247 40 D C -1.821 174.495 176.300 0.027 0.000 1.050 40 D CA -0.500 53.436 54.000 -0.106 0.000 0.839 40 D CB 2.249 42.855 40.800 -0.324 0.000 1.283 40 D HN 0.699 nan 8.370 nan 0.000 0.477 41 V N 4.110 123.993 119.914 -0.052 0.000 2.709 41 V HA 0.623 4.743 4.120 0.000 0.000 0.308 41 V C -1.372 174.615 176.094 -0.178 0.000 1.062 41 V CA -0.491 61.708 62.300 -0.169 0.000 0.901 41 V CB 1.981 33.659 31.823 -0.242 0.000 1.003 41 V HN 0.418 nan 8.190 nan 0.000 0.425 42 V N 7.293 127.111 119.914 -0.160 0.000 2.378 42 V HA 0.526 4.646 4.120 0.000 0.000 0.288 42 V C -0.711 175.318 176.094 -0.109 0.000 1.016 42 V CA -0.416 61.882 62.300 -0.004 0.000 0.840 42 V CB 1.356 33.250 31.823 0.118 0.000 0.994 42 V HN 0.726 nan 8.190 nan 0.000 0.431 43 F N 2.573 122.625 119.950 0.170 0.000 2.405 43 F HA 0.447 4.974 4.527 0.000 0.000 0.355 43 F C 0.983 176.886 175.800 0.172 0.000 1.121 43 F CA -0.490 57.603 58.000 0.155 0.000 1.112 43 F CB 0.909 40.038 39.000 0.215 0.000 1.126 43 F HN 0.479 nan 8.300 nan 0.000 0.481 44 E N 4.122 124.500 120.200 0.297 0.000 2.392 44 E HA 0.149 4.499 4.350 0.000 0.000 0.256 44 E C -2.316 174.423 176.600 0.232 0.000 1.145 44 E CA -1.849 54.696 56.400 0.242 0.000 0.929 44 E CB 0.122 29.943 29.700 0.201 0.000 0.998 44 E HN 0.242 nan 8.360 nan 0.000 0.442 45 P HA -0.108 nan 4.420 nan 0.000 0.260 45 P C 0.518 177.909 177.300 0.152 0.000 1.172 45 P CA 1.378 64.591 63.100 0.189 0.000 0.760 45 P CB 0.253 32.046 31.700 0.154 0.000 0.773 46 G N 2.007 110.912 108.800 0.175 0.000 2.253 46 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 46 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 46 G C 0.451 175.250 174.900 -0.169 0.000 0.998 46 G CA 0.055 45.149 45.100 -0.009 0.000 0.621 46 G HN 0.860 nan 8.290 nan 0.000 0.524 47 A N 0.721 123.571 122.820 0.049 0.000 2.322 47 A HA 0.842 5.162 4.320 0.000 0.000 0.269 47 A C 0.688 178.386 177.584 0.190 0.000 1.094 47 A CA 0.882 52.984 52.037 0.109 0.000 0.807 47 A CB 0.534 19.660 19.000 0.211 0.000 1.047 47 A HN 1.541 nan 8.150 nan 0.000 0.487 48 R N 0.346 120.975 120.500 0.214 0.000 2.712 48 R HA 0.453 4.793 4.340 0.000 0.000 0.272 48 R C -0.629 175.906 176.300 0.392 0.000 1.032 48 R CA 0.069 56.294 56.100 0.209 0.000 0.874 48 R CB -0.264 30.055 30.300 0.031 0.000 1.256 48 R HN 0.878 nan 8.270 nan 0.000 0.468 49 T N -1.469 113.329 114.554 0.406 0.000 2.802 49 T HA 0.222 4.572 4.350 0.000 0.000 0.305 49 T C 0.512 175.366 174.700 0.257 0.000 1.053 49 T CA -0.220 62.053 62.100 0.289 0.000 1.058 49 T CB 0.281 69.289 68.868 0.234 0.000 0.988 49 T HN 0.514 nan 8.240 nan 0.000 0.539 50 H N -0.432 118.711 119.070 0.121 0.000 2.660 50 H HA 0.142 4.698 4.556 0.000 0.000 0.374 50 H C -0.164 175.352 175.328 0.313 0.000 1.291 50 H CA -0.909 55.244 56.048 0.174 0.000 1.437 50 H CB 0.425 30.364 29.762 0.295 0.000 1.509 50 H HN 0.607 nan 8.280 nan 0.000 0.614 51 W N 2.489 124.002 121.300 0.355 0.000 2.223 51 W HA 0.035 4.695 4.660 0.000 0.000 0.334 51 W C 0.731 177.377 176.519 0.213 0.000 1.334 51 W CA 0.582 58.077 57.345 0.249 0.000 1.246 51 W CB 0.166 29.702 29.460 0.127 0.000 1.184 51 W HN 0.579 nan 8.180 nan 0.000 0.563 52 H N -0.585 118.452 119.070 -0.055 0.000 2.948 52 H HA 0.677 5.233 4.556 0.000 0.000 0.315 52 H C -1.070 174.017 175.328 -0.401 0.000 1.360 52 H CA -1.065 54.724 56.048 -0.431 0.000 1.125 52 H CB 0.945 29.950 29.762 -1.262 0.000 1.844 52 H HN 0.276 nan 8.280 nan 0.000 0.529 53 S N 0.124 115.565 115.700 -0.431 0.000 2.618 53 S HA 0.483 4.953 4.470 0.000 0.000 0.277 53 S C -1.388 173.026 174.600 -0.311 0.000 1.138 53 S CA -0.901 57.159 58.200 -0.233 0.000 0.844 53 S CB 2.631 65.798 63.200 -0.055 0.000 1.127 53 S HN 0.785 nan 8.310 nan 0.000 0.474 54 H N 0.582 119.666 119.070 0.024 0.000 2.529 54 H HA 0.355 4.911 4.556 0.000 0.000 0.348 54 H C -2.177 173.165 175.328 0.023 0.000 1.079 54 H CA -1.664 54.402 56.048 0.030 0.000 1.198 54 H CB 2.118 31.933 29.762 0.088 0.000 1.521 54 H HN 0.390 nan 8.280 nan 0.000 0.514 55 P HA -0.124 nan 4.420 nan 0.000 0.216 55 P C 0.872 178.213 177.300 0.069 0.000 1.150 55 P CA 0.947 64.083 63.100 0.060 0.000 0.843 55 P CB 0.305 32.017 31.700 0.020 0.000 0.787 56 G N -0.735 108.127 108.800 0.103 0.000 2.451 56 G HA2 0.473 4.434 3.960 0.000 0.000 0.303 56 G HA3 0.473 4.434 3.960 0.000 0.000 0.303 56 G C 0.085 175.024 174.900 0.065 0.000 1.166 56 G CA -0.222 44.926 45.100 0.081 0.000 0.884 56 G HN 0.182 nan 8.290 nan 0.000 0.514 57 G N 0.056 108.874 108.800 0.030 0.000 2.491 57 G HA2 0.458 4.418 3.960 0.000 0.000 0.242 57 G HA3 0.458 4.418 3.960 0.000 0.000 0.242 57 G C -0.164 174.709 174.900 -0.045 0.000 1.266 57 G CA -0.244 44.852 45.100 -0.007 0.000 0.844 57 G HN 0.489 nan 8.290 nan 0.000 0.571 58 Q N 0.345 120.092 119.800 -0.089 0.000 2.306 58 Q HA 0.537 4.877 4.340 0.000 0.000 0.265 58 Q C -0.521 175.382 176.000 -0.161 0.000 1.022 58 Q CA -0.535 55.192 55.803 -0.127 0.000 0.853 58 Q CB 2.672 31.333 28.738 -0.128 0.000 1.327 58 Q HN 0.484 nan 8.270 nan 0.000 0.449 59 I N 2.438 122.915 120.570 -0.156 0.000 2.466 59 I HA 0.369 4.539 4.170 0.000 0.000 0.289 59 I C -0.652 175.339 176.117 -0.210 0.000 1.026 59 I CA -0.570 60.620 61.300 -0.184 0.000 1.078 59 I CB 1.489 39.408 38.000 -0.136 0.000 1.249 59 I HN 0.251 nan 8.210 nan 0.000 0.429 60 L N 6.957 128.011 121.223 -0.282 0.000 2.317 60 L HA 0.636 4.976 4.340 0.000 0.000 0.281 60 L C -0.650 176.095 176.870 -0.208 0.000 1.024 60 L CA -0.723 53.935 54.840 -0.304 0.000 0.810 60 L CB 1.862 43.558 42.059 -0.606 0.000 1.240 60 L HN 0.460 nan 8.230 nan 0.000 0.427 61 I N 3.123 123.638 120.570 -0.091 0.000 2.411 61 I HA 0.273 4.443 4.170 0.000 0.000 0.284 61 I C -0.344 175.801 176.117 0.048 0.000 1.012 61 I CA -0.719 60.557 61.300 -0.039 0.000 1.119 61 I CB 2.053 40.040 38.000 -0.021 0.000 1.261 61 I HN 0.229 nan 8.210 nan 0.000 0.448 62 V N 5.308 125.236 119.914 0.023 0.000 2.455 62 V HA 0.099 4.219 4.120 0.000 0.000 0.273 62 V C 1.283 177.426 176.094 0.081 0.000 1.045 62 V CA 0.242 62.596 62.300 0.091 0.000 0.976 62 V CB 1.105 32.950 31.823 0.038 0.000 0.993 62 V HN 0.939 nan 8.190 nan 0.000 0.475 63 T N 2.148 116.774 114.554 0.120 0.000 2.990 63 T HA 0.262 4.612 4.350 0.000 0.000 0.249 63 T C 0.613 175.356 174.700 0.072 0.000 1.039 63 T CA -0.101 62.050 62.100 0.084 0.000 1.036 63 T CB 0.354 69.281 68.868 0.099 0.000 0.994 63 T HN 0.545 nan 8.240 nan 0.000 0.489 64 R N -0.488 120.070 120.500 0.097 0.000 2.629 64 R HA 0.516 4.856 4.340 0.000 0.000 0.266 64 R C -0.050 176.311 176.300 0.101 0.000 1.051 64 R CA 0.308 56.456 56.100 0.081 0.000 0.895 64 R CB 1.103 31.446 30.300 0.072 0.000 1.246 64 R HN 0.494 nan 8.270 nan 0.000 0.459 65 G N 2.541 111.387 108.800 0.077 0.000 2.508 65 G HA2 -0.176 3.785 3.960 0.000 0.000 0.220 65 G HA3 -0.176 3.785 3.960 0.000 0.000 0.220 65 G C -1.380 173.557 174.900 0.063 0.000 1.287 65 G CA 0.068 45.219 45.100 0.085 0.000 0.916 65 G HN 0.690 nan 8.290 nan 0.000 0.574 66 K N -0.257 120.188 120.400 0.074 0.000 2.498 66 K HA 0.665 4.985 4.320 0.000 0.000 0.254 66 K C 0.061 176.681 176.600 0.032 0.000 0.933 66 K CA -0.003 56.290 56.287 0.009 0.000 0.806 66 K CB 1.509 34.008 32.500 -0.003 0.000 1.301 66 K HN 1.834 nan 8.250 nan 0.000 0.432 67 G N 1.772 110.507 108.800 -0.108 0.000 2.634 67 G HA2 0.645 4.605 3.960 0.000 0.000 0.309 67 G HA3 0.645 4.605 3.960 0.000 0.000 0.309 67 G C -1.978 172.708 174.900 -0.357 0.000 1.299 67 G CA -0.682 44.406 45.100 -0.021 0.000 0.798 67 G HN 0.357 nan 8.290 nan 0.000 0.490 68 F N -0.663 119.299 119.950 0.021 0.000 2.591 68 F HA 0.600 5.127 4.527 0.000 0.000 0.309 68 F C -1.151 174.500 175.800 -0.248 0.000 1.098 68 F CA -0.688 57.243 58.000 -0.116 0.000 0.937 68 F CB 2.728 41.651 39.000 -0.128 0.000 1.250 68 F HN 0.563 nan 8.300 nan 0.000 0.447 69 Y N 2.987 123.142 120.300 -0.243 0.000 2.391 69 Y HA 0.600 5.150 4.550 0.000 0.000 0.341 69 Y C -1.238 174.400 175.900 -0.436 0.000 0.965 69 Y CA -0.694 57.191 58.100 -0.358 0.000 1.067 69 Y CB 1.675 40.004 38.460 -0.217 0.000 1.199 69 Y HN 0.659 nan 8.280 nan 0.000 0.450 70 Q N 4.672 123.696 119.800 -1.293 0.000 2.289 70 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 70 Q C -1.650 173.940 176.000 -0.683 0.000 1.038 70 Q CA -0.711 54.552 55.803 -0.901 0.000 0.812 70 Q CB 1.830 30.190 28.738 -0.630 0.000 1.300 70 Q HN 0.829 nan 8.270 nan 0.000 0.427 71 E N 2.080 122.052 120.200 -0.380 0.000 2.277 71 E HA 0.270 4.620 4.350 0.000 0.000 0.274 71 E C -0.766 175.952 176.600 0.197 0.000 1.022 71 E CA -0.770 55.610 56.400 -0.033 0.000 0.853 71 E CB 1.379 31.051 29.700 -0.045 0.000 1.086 71 E HN 0.394 nan 8.360 nan 0.000 0.397 72 R N 0.830 121.489 120.500 0.264 0.000 2.504 72 R HA 0.030 4.370 4.340 0.000 0.000 0.291 72 R C 0.893 177.206 176.300 0.021 0.000 0.974 72 R CA 1.542 57.674 56.100 0.052 0.000 1.077 72 R CB -0.197 30.002 30.300 -0.167 0.000 0.926 72 R HN 0.814 nan 8.270 nan 0.000 0.407 73 G N 2.673 111.485 108.800 0.020 0.000 2.179 73 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 73 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 73 G C -0.452 174.472 174.900 0.040 0.000 0.977 73 G CA 0.525 45.635 45.100 0.016 0.000 0.641 73 G HN 0.526 nan 8.290 nan 0.000 0.533 74 K N 0.332 120.769 120.400 0.061 0.000 2.281 74 K HA 0.641 4.961 4.320 0.000 0.000 0.242 74 K C -2.712 173.919 176.600 0.052 0.000 0.971 74 K CA -2.392 53.921 56.287 0.043 0.000 0.834 74 K CB 1.238 33.752 32.500 0.024 0.000 1.181 74 K HN -0.012 nan 8.250 nan 0.000 0.435 75 P HA 0.094 nan 4.420 nan 0.000 0.269 75 P C -0.702 176.615 177.300 0.029 0.000 1.209 75 P CA -0.194 62.934 63.100 0.045 0.000 0.776 75 P CB 0.446 32.170 31.700 0.041 0.000 0.876 76 A N 3.244 126.091 122.820 0.043 0.000 2.425 76 A HA 0.237 4.557 4.320 0.000 0.000 0.242 76 A C 0.388 178.023 177.584 0.085 0.000 1.077 76 A CA -0.052 52.001 52.037 0.026 0.000 0.781 76 A CB -0.096 18.953 19.000 0.083 0.000 1.020 76 A HN 0.594 nan 8.150 nan 0.000 0.494 77 R N 1.834 122.377 120.500 0.071 0.000 2.393 77 R HA 0.566 4.906 4.340 0.000 0.000 0.310 77 R C -1.101 175.195 176.300 -0.006 0.000 0.968 77 R CA -0.561 55.577 56.100 0.063 0.000 0.867 77 R CB 0.630 30.988 30.300 0.096 0.000 1.124 77 R HN 0.692 nan 8.270 nan 0.000 0.450 78 I N 5.570 126.073 120.570 -0.112 0.000 2.474 78 I HA 0.166 4.337 4.170 0.000 0.000 0.287 78 I C -0.190 175.771 176.117 -0.261 0.000 1.048 78 I CA -0.321 60.751 61.300 -0.380 0.000 1.383 78 I CB 1.035 38.846 38.000 -0.314 0.000 1.412 78 I HN 0.418 nan 8.210 nan 0.000 0.531 79 L N 7.447 128.484 121.223 -0.310 0.000 2.329 79 L HA 0.569 4.909 4.340 0.000 0.000 0.279 79 L C -0.298 176.490 176.870 -0.135 0.000 1.014 79 L CA -0.732 54.006 54.840 -0.171 0.000 0.814 79 L CB 1.574 43.559 42.059 -0.124 0.000 1.257 79 L HN 0.623 nan 8.230 nan 0.000 0.424 80 K N 1.314 121.664 120.400 -0.083 0.000 2.439 80 K HA 0.469 4.789 4.320 0.000 0.000 0.260 80 K C -0.950 175.638 176.600 -0.020 0.000 1.032 80 K CA -1.185 55.075 56.287 -0.046 0.000 0.882 80 K CB 1.918 34.390 32.500 -0.047 0.000 1.420 80 K HN 0.272 nan 8.250 nan 0.000 0.455 81 K N -0.035 120.365 120.400 -0.000 0.000 2.530 81 K HA -0.009 4.311 4.320 0.000 0.000 0.280 81 K C 0.651 177.247 176.600 -0.007 0.000 1.004 81 K CA 1.975 58.268 56.287 0.009 0.000 1.071 81 K CB -0.376 32.131 32.500 0.012 0.000 0.876 81 K HN 0.870 nan 8.250 nan 0.000 0.487 82 G N 3.097 111.893 108.800 -0.007 0.000 2.258 82 G HA2 -0.222 3.738 3.960 0.000 0.000 0.233 82 G HA3 -0.222 3.738 3.960 0.000 0.000 0.233 82 G C -0.392 174.486 174.900 -0.036 0.000 1.006 82 G CA 0.152 45.241 45.100 -0.019 0.000 0.620 82 G HN 0.724 nan 8.290 nan 0.000 0.511 83 D N 0.547 120.920 120.400 -0.046 0.000 2.414 83 D HA 0.469 5.109 4.640 0.000 0.000 0.242 83 D C 0.345 176.588 176.300 -0.096 0.000 1.129 83 D CA 0.299 54.255 54.000 -0.073 0.000 0.885 83 D CB 1.750 42.498 40.800 -0.087 0.000 1.198 83 D HN 0.256 nan 8.370 nan 0.000 0.437 84 V N 2.619 122.464 119.914 -0.116 0.000 2.444 84 V HA 0.295 4.415 4.120 0.000 0.000 0.294 84 V C -0.067 175.907 176.094 -0.200 0.000 1.022 84 V CA -0.806 61.408 62.300 -0.144 0.000 0.850 84 V CB 1.973 33.729 31.823 -0.110 0.000 0.992 84 V HN 0.232 nan 8.190 nan 0.000 0.426 85 V N 4.376 124.117 119.914 -0.288 0.000 2.384 85 V HA 0.418 4.538 4.120 0.000 0.000 0.287 85 V C -0.007 175.850 176.094 -0.393 0.000 1.020 85 V CA -0.653 61.393 62.300 -0.423 0.000 0.850 85 V CB 1.598 33.022 31.823 -0.666 0.000 0.987 85 V HN 0.891 nan 8.190 nan 0.000 0.436 86 E N 5.143 125.149 120.200 -0.323 0.000 2.046 86 E HA 0.452 4.802 4.350 0.000 0.000 0.279 86 E C -0.838 175.598 176.600 -0.272 0.000 0.989 86 E CA -0.270 55.984 56.400 -0.244 0.000 0.798 86 E CB 1.478 31.087 29.700 -0.152 0.000 1.086 86 E HN 0.589 nan 8.360 nan 0.000 0.399 87 I N 5.882 126.277 120.570 -0.291 0.000 2.306 87 I HA 0.232 4.402 4.170 0.000 0.000 0.288 87 I C -2.206 173.831 176.117 -0.132 0.000 1.036 87 I CA -2.298 58.842 61.300 -0.267 0.000 1.221 87 I CB 0.664 38.412 38.000 -0.420 0.000 1.385 87 I HN 0.159 nan 8.210 nan 0.000 0.472 88 P HA 0.173 nan 4.420 nan 0.000 0.272 88 P C -2.462 174.842 177.300 0.006 0.000 1.223 88 P CA -1.280 61.806 63.100 -0.023 0.000 0.784 88 P CB -0.204 31.495 31.700 -0.003 0.000 0.923 89 P HA -0.117 nan 4.420 nan 0.000 0.261 89 P C 0.237 177.566 177.300 0.048 0.000 1.173 89 P CA 0.994 64.119 63.100 0.042 0.000 0.760 89 P CB -0.164 31.554 31.700 0.030 0.000 0.783 90 N N -1.053 117.688 118.700 0.068 0.000 2.936 90 N HA -0.146 4.594 4.740 0.000 0.000 0.236 90 N C -0.369 175.180 175.510 0.065 0.000 0.930 90 N CA 0.577 53.658 53.050 0.052 0.000 0.966 90 N CB -1.650 36.854 38.487 0.028 0.000 1.090 90 N HN 0.206 nan 8.380 nan 0.000 0.592 91 V N 2.202 122.171 119.914 0.092 0.000 2.521 91 V HA 0.116 4.236 4.120 0.000 0.000 0.286 91 V C 0.970 177.198 176.094 0.224 0.000 1.034 91 V CA -0.175 62.197 62.300 0.119 0.000 1.045 91 V CB 1.533 33.416 31.823 0.100 0.000 0.974 91 V HN -0.013 nan 8.190 nan 0.000 0.480 92 V N 7.159 127.173 119.914 0.167 0.000 2.488 92 V HA 0.422 4.542 4.120 0.000 0.000 0.277 92 V C 0.161 176.469 176.094 0.357 0.000 1.046 92 V CA -0.117 62.291 62.300 0.179 0.000 0.986 92 V CB 0.483 32.352 31.823 0.076 0.000 0.989 92 V HN 1.095 nan 8.190 nan 0.000 0.475 93 H N 3.624 122.851 119.070 0.262 0.000 2.981 93 H HA 0.509 5.065 4.556 0.000 0.000 0.327 93 H C -1.786 173.657 175.328 0.191 0.000 1.342 93 H CA -1.052 55.114 56.048 0.197 0.000 1.123 93 H CB 1.425 31.182 29.762 -0.010 0.000 1.851 93 H HN 0.695 nan 8.280 nan 0.000 0.531 94 W N 1.207 122.407 121.300 -0.167 0.000 3.029 94 W HA 0.619 5.279 4.660 0.000 0.000 0.339 94 W C -1.693 174.963 176.519 0.227 0.000 1.198 94 W CA -0.987 56.286 57.345 -0.119 0.000 1.148 94 W CB 1.001 30.146 29.460 -0.525 0.000 1.451 94 W HN 0.981 nan 8.180 nan 0.000 0.564 95 H N -0.403 118.908 119.070 0.401 0.000 2.985 95 H HA 0.897 5.453 4.556 0.000 0.000 0.360 95 H C -0.299 175.127 175.328 0.164 0.000 1.221 95 H CA -0.709 55.446 56.048 0.179 0.000 1.121 95 H CB 1.938 31.857 29.762 0.262 0.000 1.854 95 H HN 0.935 nan 8.280 nan 0.000 0.551 96 G N -0.615 108.163 108.800 -0.037 0.000 2.320 96 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 96 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 96 G C -1.375 173.515 174.900 -0.016 0.000 1.306 96 G CA -0.556 44.228 45.100 -0.527 0.000 0.836 96 G HN 0.910 nan 8.290 nan 0.000 0.517 97 A N -0.612 122.271 122.820 0.104 0.000 2.313 97 A HA 0.862 5.182 4.320 0.000 0.000 0.261 97 A C 1.101 178.996 177.584 0.519 0.000 1.090 97 A CA 0.796 53.029 52.037 0.327 0.000 0.807 97 A CB 0.191 19.399 19.000 0.348 0.000 1.055 97 A HN 2.417 nan 8.150 nan 0.000 0.492 98 A N 0.908 124.005 122.820 0.462 0.000 2.386 98 A HA 0.512 4.832 4.320 0.000 0.000 0.246 98 A C -1.513 176.337 177.584 0.444 0.000 1.089 98 A CA -0.854 51.513 52.037 0.549 0.000 0.790 98 A CB -0.516 18.707 19.000 0.370 0.000 1.042 98 A HN 0.553 nan 8.150 nan 0.000 0.497 99 P HA -0.105 nan 4.420 nan 0.000 0.222 99 P C 0.407 177.841 177.300 0.223 0.000 1.147 99 P CA 1.689 64.985 63.100 0.328 0.000 0.790 99 P CB 0.110 31.950 31.700 0.233 0.000 0.780 100 D N -2.229 118.293 120.400 0.203 0.000 2.469 100 D HA 0.084 4.724 4.640 0.000 0.000 0.213 100 D C 0.256 176.639 176.300 0.139 0.000 1.135 100 D CA 0.114 54.203 54.000 0.148 0.000 0.834 100 D CB 0.867 41.744 40.800 0.128 0.000 1.009 100 D HN 0.197 nan 8.370 nan 0.000 0.507 101 E N 1.211 121.511 120.200 0.167 0.000 2.378 101 E HA 0.113 4.463 4.350 0.000 0.000 0.283 101 E C -1.210 175.500 176.600 0.184 0.000 0.979 101 E CA -0.712 55.778 56.400 0.150 0.000 0.795 101 E CB 2.065 31.840 29.700 0.126 0.000 1.221 101 E HN 0.128 nan 8.360 nan 0.000 0.428 102 E N 3.277 123.580 120.200 0.173 0.000 2.408 102 E HA 0.294 4.644 4.350 0.000 0.000 0.259 102 E C -0.824 175.916 176.600 0.233 0.000 1.110 102 E CA -0.580 55.949 56.400 0.214 0.000 0.929 102 E CB 1.085 30.893 29.700 0.179 0.000 0.971 102 E HN 0.269 nan 8.360 nan 0.000 0.438 103 L N 2.405 123.822 121.223 0.324 0.000 2.381 103 L HA 0.413 4.753 4.340 0.000 0.000 0.274 103 L C -1.580 175.533 176.870 0.406 0.000 0.988 103 L CA -0.811 54.242 54.840 0.355 0.000 0.824 103 L CB 2.061 44.365 42.059 0.409 0.000 1.263 103 L HN 0.520 nan 8.230 nan 0.000 0.410 104 V N 4.869 124.964 119.914 0.301 0.000 2.448 104 V HA 0.672 4.792 4.120 0.000 0.000 0.295 104 V C -0.859 175.411 176.094 0.295 0.000 1.025 104 V CA -0.440 62.006 62.300 0.244 0.000 0.859 104 V CB 1.394 33.315 31.823 0.163 0.000 0.988 104 V HN 1.038 nan 8.190 nan 0.000 0.431 105 H N 2.370 121.581 119.070 0.234 0.000 3.016 105 H HA 0.749 5.305 4.556 0.000 0.000 0.362 105 H C -1.276 174.116 175.328 0.106 0.000 1.233 105 H CA -1.036 55.111 56.048 0.165 0.000 1.124 105 H CB 1.214 31.077 29.762 0.169 0.000 1.850 105 H HN 0.444 nan 8.280 nan 0.000 0.549 106 I N 1.506 122.186 120.570 0.183 0.000 2.519 106 I HA 0.493 4.663 4.170 0.000 0.000 0.287 106 I C 0.797 176.899 176.117 -0.025 0.000 1.047 106 I CA -0.004 61.293 61.300 -0.006 0.000 1.381 106 I CB 1.293 39.291 38.000 -0.003 0.000 1.417 106 I HN 0.840 nan 8.210 nan 0.000 0.540 107 G N 6.373 114.824 108.800 -0.582 0.000 2.513 107 G HA2 0.751 4.711 3.960 0.000 0.000 0.317 107 G HA3 0.751 4.711 3.960 0.000 0.000 0.317 107 G C -0.970 173.536 174.900 -0.656 0.000 1.277 107 G CA -0.446 44.158 45.100 -0.828 0.000 0.955 107 G HN 0.472 nan 8.290 nan 0.000 0.484 108 I N 1.530 121.925 120.570 -0.291 0.000 2.410 108 I HA 0.243 4.413 4.170 0.000 0.000 0.286 108 I C -0.023 176.051 176.117 -0.071 0.000 1.009 108 I CA -0.557 60.653 61.300 -0.151 0.000 1.111 108 I CB 2.089 40.018 38.000 -0.119 0.000 1.262 108 I HN 0.253 nan 8.210 nan 0.000 0.443 109 S N 4.153 119.853 115.700 -0.000 0.000 2.430 109 S HA 0.378 4.849 4.470 0.000 0.000 0.289 109 S C 0.300 174.909 174.600 0.015 0.000 1.143 109 S CA -0.637 57.556 58.200 -0.011 0.000 1.067 109 S CB 0.927 64.148 63.200 0.035 0.000 0.964 109 S HN 0.741 nan 8.310 nan 0.000 0.485 110 T N 0.981 115.539 114.554 0.007 0.000 2.943 110 T HA 0.414 4.764 4.350 0.000 0.000 0.284 110 T C -0.228 174.527 174.700 0.092 0.000 1.015 110 T CA -0.853 61.272 62.100 0.043 0.000 1.042 110 T CB 0.660 69.542 68.868 0.023 0.000 1.055 110 T HN 0.552 nan 8.240 nan 0.000 0.500 111 Q N 0.308 120.188 119.800 0.134 0.000 2.452 111 Q HA -0.150 4.190 4.340 0.000 0.000 0.318 111 Q C 1.152 177.341 176.000 0.316 0.000 1.386 111 Q CA 0.435 56.400 55.803 0.269 0.000 0.872 111 Q CB -2.208 26.669 28.738 0.233 0.000 1.151 111 Q HN 0.689 nan 8.270 nan 0.000 0.417 112 V N 0.435 120.504 119.914 0.259 0.000 2.392 112 V HA -0.289 3.832 4.120 0.000 0.000 0.249 112 V C 2.371 178.607 176.094 0.236 0.000 1.059 112 V CA 2.457 64.882 62.300 0.209 0.000 1.051 112 V CB -0.702 31.219 31.823 0.164 0.000 0.658 112 V HN 0.725 nan 8.190 nan 0.000 0.455 113 H N 0.104 119.209 119.070 0.059 0.000 2.489 113 H HA -0.127 4.429 4.556 0.000 0.000 0.295 113 H C 1.921 177.278 175.328 0.047 0.000 1.082 113 H CA 1.421 57.498 56.048 0.049 0.000 1.295 113 H CB -0.886 28.899 29.762 0.038 0.000 1.380 113 H HN 0.418 nan 8.280 nan 0.000 0.548 114 L N 0.044 121.028 121.223 -0.399 0.000 2.362 114 L HA 0.111 4.451 4.340 0.000 0.000 0.219 114 L C 1.153 177.963 176.870 -0.101 0.000 1.134 114 L CA 0.751 55.390 54.840 -0.335 0.000 0.807 114 L CB -0.258 41.662 42.059 -0.232 0.000 0.927 114 L HN 0.685 nan 8.230 nan 0.000 0.447 115 G N -0.898 107.895 108.800 -0.010 0.000 2.347 115 G HA2 0.007 3.967 3.960 0.000 0.000 0.477 115 G HA3 0.007 3.967 3.960 0.000 0.000 0.477 115 G C -3.039 171.902 174.900 0.068 0.000 1.349 115 G CA -0.960 44.156 45.100 0.026 0.000 1.000 115 G HN -0.180 nan 8.290 nan 0.000 0.605 116 P HA 0.557 nan 4.420 nan 0.000 0.276 116 P C 0.398 177.690 177.300 -0.014 0.000 1.261 116 P CA 0.388 63.530 63.100 0.069 0.000 0.800 116 P CB 0.767 32.502 31.700 0.058 0.000 1.066 117 A N 0.137 122.886 122.820 -0.118 0.000 2.531 117 A HA 0.195 4.516 4.320 0.000 0.000 0.236 117 A C 0.357 177.705 177.584 -0.395 0.000 1.062 117 A CA -0.019 51.695 52.037 -0.538 0.000 0.760 117 A CB -0.390 18.066 19.000 -0.908 0.000 0.995 117 A HN 0.484 nan 8.150 nan 0.000 0.501 118 E N 2.444 122.386 120.200 -0.429 0.000 2.109 118 E HA 0.392 4.742 4.350 0.000 0.000 0.278 118 E C -1.491 174.915 176.600 -0.324 0.000 0.954 118 E CA -0.440 55.826 56.400 -0.224 0.000 0.779 118 E CB 0.574 30.205 29.700 -0.114 0.000 1.093 118 E HN 0.550 nan 8.360 nan 0.000 0.401 119 W N 3.769 125.079 121.300 0.016 0.000 2.417 119 W HA 0.537 5.197 4.660 0.000 0.000 0.317 119 W C 0.632 177.235 176.519 0.140 0.000 1.121 119 W CA -0.596 56.805 57.345 0.093 0.000 1.208 119 W CB 1.148 30.681 29.460 0.121 0.000 1.253 119 W HN 0.578 nan 8.180 nan 0.000 0.533 120 L N 4.267 125.733 121.223 0.405 0.000 3.439 120 L HA 0.484 4.824 4.340 0.000 0.000 0.313 120 L C 0.465 177.481 176.870 0.244 0.000 1.292 120 L CA -0.231 54.758 54.840 0.248 0.000 1.020 120 L CB -0.070 42.082 42.059 0.156 0.000 1.424 120 L HN 0.703 nan 8.230 nan 0.000 0.612 121 G N -0.257 108.712 108.800 0.281 0.000 2.674 121 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 121 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 121 G C -0.496 174.433 174.900 0.049 0.000 1.195 121 G CA -0.751 44.423 45.100 0.124 0.000 0.776 121 G HN -0.038 nan 8.290 nan 0.000 0.654 122 S N -0.980 114.527 115.700 -0.322 0.000 2.584 122 S HA 0.415 4.885 4.470 0.000 0.000 0.270 122 S C 0.935 175.476 174.600 -0.099 0.000 1.346 122 S CA -0.258 57.613 58.200 -0.548 0.000 1.018 122 S CB 1.371 64.252 63.200 -0.531 0.000 0.899 122 S HN 1.169 nan 8.310 nan 0.000 0.542 123 V N 3.506 123.257 119.914 -0.270 0.000 2.427 123 V HA 0.201 4.321 4.120 0.000 0.000 0.268 123 V C 1.062 177.019 176.094 -0.229 0.000 1.046 123 V CA -0.579 61.498 62.300 -0.372 0.000 0.970 123 V CB 0.283 31.477 31.823 -1.048 0.000 1.001 123 V HN 1.068 nan 8.190 nan 0.000 0.476 124 T N 1.874 116.388 114.554 -0.066 0.000 2.813 124 T HA 0.173 4.523 4.350 0.000 0.000 0.297 124 T C 1.096 175.762 174.700 -0.057 0.000 1.036 124 T CA -0.521 61.547 62.100 -0.054 0.000 1.044 124 T CB 0.992 69.860 68.868 0.000 0.000 0.993 124 T HN 0.593 nan 8.240 nan 0.000 0.535 125 E N 0.459 120.636 120.200 -0.039 0.000 2.085 125 E HA -0.144 4.206 4.350 0.000 0.000 0.194 125 E C 2.258 178.877 176.600 0.031 0.000 0.994 125 E CA 1.397 57.796 56.400 -0.001 0.000 0.801 125 E CB -0.631 29.064 29.700 -0.008 0.000 0.743 125 E HN 0.805 nan 8.360 nan 0.000 0.453 126 E N 0.842 121.051 120.200 0.015 0.000 2.031 126 E HA -0.210 4.141 4.350 0.000 0.000 0.193 126 E C 1.947 178.561 176.600 0.023 0.000 0.994 126 E CA 1.588 57.999 56.400 0.017 0.000 0.800 126 E CB -0.161 29.549 29.700 0.016 0.000 0.752 126 E HN 0.466 nan 8.360 nan 0.000 0.447 127 E N -1.295 118.927 120.200 0.038 0.000 2.058 127 E HA -0.197 4.153 4.350 0.000 0.000 0.194 127 E C 2.032 178.632 176.600 -0.001 0.000 0.997 127 E CA 1.630 58.070 56.400 0.067 0.000 0.801 127 E CB -0.395 29.390 29.700 0.141 0.000 0.746 127 E HN 0.579 nan 8.360 nan 0.000 0.450 128 Y N 0.859 121.031 120.300 -0.212 0.000 2.200 128 Y HA -0.250 4.301 4.550 0.000 0.000 0.290 128 Y C 2.627 178.429 175.900 -0.164 0.000 1.137 128 Y CA 2.442 60.366 58.100 -0.294 0.000 1.163 128 Y CB -0.464 37.782 38.460 -0.357 0.000 0.988 128 Y HN -0.063 nan 8.280 nan 0.000 0.518 129 R N 0.627 121.074 120.500 -0.088 0.000 2.073 129 R HA -0.116 4.224 4.340 0.000 0.000 0.234 129 R C 2.326 178.526 176.300 -0.167 0.000 1.134 129 R CA 2.565 58.586 56.100 -0.132 0.000 0.952 129 R CB -1.906 28.384 30.300 -0.017 0.000 0.850 129 R HN 0.509 nan 8.270 nan 0.000 0.433 130 K N 0.374 120.719 120.400 -0.092 0.000 2.097 130 K HA 0.292 4.613 4.320 0.000 0.000 0.206 130 K C 2.625 179.173 176.600 -0.087 0.000 1.049 130 K CA 1.745 57.998 56.287 -0.057 0.000 0.933 130 K CB -1.045 31.454 32.500 -0.002 0.000 0.717 130 K HN 0.829 nan 8.250 nan 0.000 0.442 131 A N 0.948 123.691 122.820 -0.128 0.000 1.969 131 A HA -0.058 4.262 4.320 0.000 0.000 0.218 131 A C 2.463 179.793 177.584 -0.424 0.000 1.169 131 A CA 2.495 54.439 52.037 -0.156 0.000 0.635 131 A CB -0.435 18.576 19.000 0.018 0.000 0.810 131 A HN 0.737 nan 8.150 nan 0.000 0.445 132 T N -4.038 110.152 114.554 -0.607 0.000 2.959 132 T HA 0.416 4.766 4.350 0.000 0.000 0.254 132 T C 0.697 175.215 174.700 -0.304 0.000 1.003 132 T CA 0.801 62.401 62.100 -0.834 0.000 0.950 132 T CB -0.423 67.710 68.868 -1.225 0.000 1.090 132 T HN 0.592 nan 8.240 nan 0.000 0.503 133 E N 1.308 121.385 120.200 -0.204 0.000 2.415 133 E HA 0.452 4.802 4.350 0.000 0.000 0.260 133 E C 1.280 177.870 176.600 -0.016 0.000 1.016 133 E CA -0.012 56.340 56.400 -0.080 0.000 0.924 133 E CB -1.340 28.325 29.700 -0.059 0.000 0.961 133 E HN 1.361 nan 8.360 nan 0.000 0.459 134 G N 2.145 110.957 108.800 0.020 0.000 2.203 134 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 134 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 134 G C 0.430 175.371 174.900 0.068 0.000 1.012 134 G CA 1.034 46.159 45.100 0.042 0.000 0.749 134 G HN 0.721 nan 8.290 nan 0.000 0.512 135 K N 0.000 120.469 120.400 0.115 0.000 2.780 135 K HA 0.000 4.320 4.320 0.000 0.000 0.191 135 K CA 0.000 56.390 56.287 0.172 0.000 0.838 135 K CB 0.000 32.650 32.500 0.250 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543