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 2hka_1_B DATA FIRST_RESID 1 DATA SEQUENCE EPVKFKDcGS WVGVIKEVNV SPcPTQPcKL HRGQSYSVNV TFTSNTQSQS DATA SEQUENCE SKAVVHGIVM GIPVPFPIPE SDGcKSGIRc PIEKDKTYNY VNKLPVKNEY DATA SEQUENCE PSIKVVVEWE LTDDKNQRFF cWQIPIEVEA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 P HA 0.171 nan 4.420 nan 0.000 0.276 2 P C -0.888 176.397 177.300 -0.025 0.000 1.235 2 P CA -0.465 62.612 63.100 -0.039 0.000 0.772 2 P CB 0.589 32.274 31.700 -0.024 0.000 0.871 3 V N 0.760 120.655 119.914 -0.032 0.000 2.919 3 V HA 0.583 4.703 4.120 0.000 0.000 0.316 3 V C -0.243 175.882 176.094 0.052 0.000 1.077 3 V CA -1.176 61.121 62.300 -0.004 0.000 0.977 3 V CB 1.937 33.746 31.823 -0.024 0.000 1.039 3 V HN 0.160 nan 8.190 nan 0.000 0.441 4 K N 2.854 123.267 120.400 0.021 0.000 2.350 4 K HA 0.481 4.801 4.320 0.000 0.000 0.279 4 K C -0.670 175.961 176.600 0.052 0.000 1.027 4 K CA 0.325 56.593 56.287 -0.032 0.000 0.969 4 K CB 0.787 33.257 32.500 -0.051 0.000 0.954 4 K HN 0.843 nan 8.250 nan 0.000 0.474 5 F N -1.136 118.792 119.950 -0.036 0.000 2.643 5 F HA 0.535 5.063 4.527 0.001 0.000 0.314 5 F C -0.633 175.209 175.800 0.071 0.000 1.096 5 F CA -1.420 56.591 58.000 0.019 0.000 0.953 5 F CB 1.405 40.369 39.000 -0.060 0.000 1.345 5 F HN 0.249 nan 8.300 nan 0.000 0.468 6 K N 1.839 122.438 120.400 0.331 0.000 2.265 6 K HA 0.180 4.501 4.320 0.000 0.000 0.267 6 K C -1.182 175.677 176.600 0.432 0.000 0.994 6 K CA -0.543 55.878 56.287 0.223 0.000 0.860 6 K CB 1.012 33.610 32.500 0.163 0.000 1.099 6 K HN 0.851 nan 8.250 nan 0.000 0.448 7 D N 4.352 124.973 120.400 0.369 0.000 2.343 7 D HA 0.012 4.652 4.640 0.000 0.000 0.255 7 D C 0.236 176.694 176.300 0.264 0.000 1.187 7 D CA -0.313 53.938 54.000 0.419 0.000 0.875 7 D CB 0.671 41.692 40.800 0.369 0.000 1.136 7 D HN 0.724 nan 8.370 nan 0.000 0.469 8 c N 2.082 120.828 118.600 0.244 0.000 2.563 8 c HA 0.711 5.281 4.570 0.000 0.000 0.307 8 c C 1.174 175.326 174.090 0.103 0.000 1.371 8 c CA -0.165 56.247 56.329 0.139 0.000 1.772 8 c CB -0.780 41.786 42.510 0.093 0.000 2.283 8 c HN 0.724 nan 8.230 nan 0.000 0.570 9 G N 0.528 109.416 108.800 0.148 0.000 2.161 9 G HA2 -0.079 3.881 3.960 0.000 0.000 0.140 9 G HA3 -0.079 3.881 3.960 0.000 0.000 0.140 9 G C -0.144 174.872 174.900 0.194 0.000 1.040 9 G CA -0.136 45.042 45.100 0.131 0.000 0.735 9 G HN 0.484 nan 8.290 nan 0.000 0.496 10 S N -0.001 115.845 115.700 0.243 0.000 2.544 10 S HA 0.259 4.729 4.470 0.000 0.000 0.290 10 S C 0.627 175.428 174.600 0.335 0.000 1.276 10 S CA 0.459 58.819 58.200 0.268 0.000 1.075 10 S CB 1.013 64.391 63.200 0.297 0.000 0.849 10 S HN 0.523 nan 8.310 nan 0.000 0.494 11 W N 3.121 124.441 121.300 0.034 0.000 4.168 11 W HA 0.069 4.729 4.660 0.000 0.000 0.211 11 W C 0.962 177.492 176.519 0.017 0.000 1.002 11 W CA 0.137 57.490 57.345 0.012 0.000 1.903 11 W CB 0.104 29.543 29.460 -0.036 0.000 0.828 11 W HN 0.532 nan 8.180 nan 0.000 0.876 12 V N 0.456 120.425 119.914 0.091 0.000 3.331 12 V HA 0.574 4.694 4.120 0.000 0.000 0.332 12 V C 0.156 176.355 176.094 0.176 0.000 1.341 12 V CA 0.621 62.911 62.300 -0.016 0.000 1.218 12 V CB -0.501 31.240 31.823 -0.138 0.000 1.152 12 V HN 0.118 nan 8.190 nan 0.000 0.445 13 G N -1.022 107.919 108.800 0.234 0.000 2.623 13 G HA2 0.595 4.556 3.960 0.000 0.000 0.290 13 G HA3 0.595 4.556 3.960 0.000 0.000 0.290 13 G C -1.828 173.263 174.900 0.319 0.000 1.437 13 G CA -0.460 44.880 45.100 0.398 0.000 0.798 13 G HN 0.231 nan 8.290 nan 0.000 0.488 14 V N 0.894 121.018 119.914 0.351 0.000 2.638 14 V HA 0.428 4.548 4.120 0.000 0.000 0.306 14 V C -0.028 176.252 176.094 0.310 0.000 1.052 14 V CA -0.614 61.852 62.300 0.277 0.000 0.885 14 V CB 1.685 33.622 31.823 0.191 0.000 0.999 14 V HN 0.676 nan 8.190 nan 0.000 0.424 15 I N 5.170 125.902 120.570 0.270 0.000 2.471 15 I HA 0.240 4.411 4.170 0.000 0.000 0.286 15 I C 1.073 177.287 176.117 0.163 0.000 1.079 15 I CA -0.201 61.199 61.300 0.168 0.000 1.398 15 I CB 0.921 38.912 38.000 -0.014 0.000 1.403 15 I HN 0.610 nan 8.210 nan 0.000 0.530 16 K N 4.406 124.865 120.400 0.098 0.000 2.276 16 K HA 0.228 4.548 4.320 0.000 0.000 0.198 16 K C 0.297 176.926 176.600 0.049 0.000 1.052 16 K CA 0.653 56.986 56.287 0.077 0.000 0.984 16 K CB 0.366 32.892 32.500 0.043 0.000 0.836 16 K HN 0.658 nan 8.250 nan 0.000 0.490 17 E N -0.288 119.882 120.200 -0.050 0.000 2.388 17 E HA 0.217 4.567 4.350 0.000 0.000 0.282 17 E C -1.758 174.642 176.600 -0.333 0.000 1.026 17 E CA -0.347 55.995 56.400 -0.097 0.000 0.820 17 E CB 1.980 31.641 29.700 -0.066 0.000 1.226 17 E HN -0.263 nan 8.360 nan 0.000 0.432 18 V N 4.057 123.725 119.914 -0.409 0.000 2.376 18 V HA 0.374 4.495 4.120 0.000 0.000 0.287 18 V C -0.426 175.436 176.094 -0.386 0.000 1.015 18 V CA -0.848 61.042 62.300 -0.683 0.000 0.834 18 V CB 1.445 32.521 31.823 -1.245 0.000 1.001 18 V HN 0.526 nan 8.190 nan 0.000 0.428 19 N N 4.404 122.924 118.700 -0.301 0.000 2.476 19 N HA 0.444 5.185 4.740 0.000 0.000 0.257 19 N C -1.175 174.256 175.510 -0.131 0.000 0.970 19 N CA -0.128 52.822 53.050 -0.167 0.000 0.938 19 N CB 2.040 40.459 38.487 -0.112 0.000 1.144 19 N HN 0.376 nan 8.380 nan 0.000 0.500 20 V N 2.322 122.189 119.914 -0.078 0.000 2.398 20 V HA 0.481 4.601 4.120 0.000 0.000 0.286 20 V C -0.160 175.973 176.094 0.066 0.000 1.026 20 V CA -0.519 61.787 62.300 0.011 0.000 0.868 20 V CB 1.451 33.295 31.823 0.036 0.000 0.982 20 V HN 0.625 nan 8.190 nan 0.000 0.443 21 S N 6.466 122.227 115.700 0.103 0.000 2.557 21 S HA 0.608 5.078 4.470 0.000 0.000 0.291 21 S C -2.837 171.827 174.600 0.107 0.000 1.116 21 S CA -1.008 57.248 58.200 0.093 0.000 0.992 21 S CB 2.509 65.727 63.200 0.030 0.000 1.028 21 S HN 0.653 nan 8.310 nan 0.000 0.484 22 P HA 0.419 nan 4.420 nan 0.000 0.288 22 P C -0.896 176.543 177.300 0.231 0.000 1.267 22 P CA -0.451 62.726 63.100 0.128 0.000 0.815 22 P CB 1.012 32.759 31.700 0.079 0.000 0.989 23 c N 6.263 124.949 118.600 0.142 0.000 3.432 23 c HA 0.268 4.838 4.570 0.000 0.000 0.242 23 c C -1.303 172.831 174.090 0.074 0.000 1.152 23 c CA -1.494 54.907 56.329 0.120 0.000 1.242 23 c CB -0.086 42.479 42.510 0.092 0.000 1.802 23 c HN 0.458 nan 8.230 nan 0.000 0.577 24 P HA 0.013 nan 4.420 nan 0.000 0.221 24 P C 0.455 177.780 177.300 0.042 0.000 1.150 24 P CA 1.546 64.677 63.100 0.053 0.000 0.800 24 P CB 0.146 31.880 31.700 0.057 0.000 0.787 25 T N -3.424 111.158 114.554 0.047 0.000 2.909 25 T HA 0.557 4.907 4.350 0.000 0.000 0.299 25 T C -0.810 173.907 174.700 0.027 0.000 1.073 25 T CA -0.825 61.294 62.100 0.033 0.000 0.999 25 T CB 2.330 71.219 68.868 0.035 0.000 1.098 25 T HN -0.086 nan 8.240 nan 0.000 0.477 26 Q N 1.174 120.985 119.800 0.018 0.000 2.345 26 Q HA 0.574 4.914 4.340 0.000 0.000 0.268 26 Q C -2.527 173.478 176.000 0.009 0.000 1.054 26 Q CA -2.012 53.798 55.803 0.013 0.000 0.835 26 Q CB 1.269 30.015 28.738 0.013 0.000 1.339 26 Q HN 0.543 nan 8.270 nan 0.000 0.447 27 P HA 0.023 nan 4.420 nan 0.000 0.266 27 P C -0.983 176.310 177.300 -0.012 0.000 1.195 27 P CA -0.266 62.835 63.100 0.002 0.000 0.768 27 P CB 0.412 32.109 31.700 -0.004 0.000 0.838 28 c N 4.098 122.690 118.600 -0.013 0.000 2.596 28 c HA 0.068 4.638 4.570 0.000 0.000 0.414 28 c C 0.817 174.843 174.090 -0.107 0.000 1.396 28 c CA -0.339 55.969 56.329 -0.035 0.000 1.698 28 c CB -0.943 41.549 42.510 -0.030 0.000 2.572 28 c HN 0.397 nan 8.230 nan 0.000 0.604 29 K N 4.304 124.633 120.400 -0.118 0.000 2.234 29 K HA 0.450 4.771 4.320 0.000 0.000 0.277 29 K C -0.602 175.756 176.600 -0.403 0.000 1.038 29 K CA 0.003 56.147 56.287 -0.238 0.000 0.888 29 K CB 0.856 33.235 32.500 -0.202 0.000 1.091 29 K HN 0.611 nan 8.250 nan 0.000 0.467 30 L N 5.034 125.959 121.223 -0.498 0.000 2.277 30 L HA 0.274 4.614 4.340 0.000 0.000 0.284 30 L C 0.323 177.032 176.870 -0.268 0.000 1.028 30 L CA -0.670 53.769 54.840 -0.669 0.000 0.835 30 L CB 0.358 42.054 42.059 -0.606 0.000 1.215 30 L HN 0.360 nan 8.230 nan 0.000 0.425 31 H N 3.637 122.812 119.070 0.175 0.000 2.646 31 H HA 0.262 4.818 4.556 0.000 0.000 0.325 31 H C 0.093 175.545 175.328 0.208 0.000 1.075 31 H CA -0.459 55.703 56.048 0.190 0.000 1.421 31 H CB 1.049 30.930 29.762 0.197 0.000 1.461 31 H HN 0.447 nan 8.280 nan 0.000 0.525 32 R N 0.682 121.325 120.500 0.239 0.000 2.583 32 R HA 0.054 4.395 4.340 0.000 0.000 0.274 32 R C 1.157 177.549 176.300 0.152 0.000 0.998 32 R CA 1.081 57.280 56.100 0.166 0.000 1.081 32 R CB 0.172 30.536 30.300 0.107 0.000 0.940 32 R HN 1.056 nan 8.270 nan 0.000 0.413 33 G N 0.878 109.744 108.800 0.110 0.000 2.199 33 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 33 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 33 G C -0.019 174.932 174.900 0.085 0.000 0.982 33 G CA -0.146 45.000 45.100 0.076 0.000 0.632 33 G HN 0.472 nan 8.290 nan 0.000 0.529 34 Q N 0.099 119.989 119.800 0.150 0.000 2.297 34 Q HA 0.786 5.126 4.340 0.000 0.000 0.269 34 Q C -0.327 175.717 176.000 0.072 0.000 1.051 34 Q CA -0.360 55.486 55.803 0.071 0.000 0.869 34 Q CB 1.842 30.621 28.738 0.068 0.000 1.346 34 Q HN 0.229 nan 8.270 nan 0.000 0.457 35 S N 0.168 115.779 115.700 -0.149 0.000 2.568 35 S HA 0.722 5.192 4.470 0.000 0.000 0.302 35 S C -1.300 173.059 174.600 -0.400 0.000 1.082 35 S CA -0.491 57.677 58.200 -0.054 0.000 1.009 35 S CB 0.750 63.956 63.200 0.011 0.000 1.069 35 S HN 0.367 nan 8.310 nan 0.000 0.500 36 Y N 0.980 121.358 120.300 0.131 0.000 2.406 36 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 36 Y C 0.474 176.453 175.900 0.132 0.000 0.975 36 Y CA -0.784 57.390 58.100 0.122 0.000 1.056 36 Y CB 1.764 40.304 38.460 0.133 0.000 1.210 36 Y HN 0.681 nan 8.280 nan 0.000 0.448 37 S N 1.757 117.558 115.700 0.169 0.000 2.608 37 S HA 0.806 5.277 4.470 0.000 0.000 0.291 37 S C -1.074 173.581 174.600 0.091 0.000 1.146 37 S CA -0.729 57.541 58.200 0.117 0.000 1.043 37 S CB 1.952 65.177 63.200 0.043 0.000 1.037 37 S HN 0.562 nan 8.310 nan 0.000 0.520 38 V N 1.936 121.863 119.914 0.021 0.000 2.709 38 V HA 0.633 4.753 4.120 0.000 0.000 0.308 38 V C -1.550 174.477 176.094 -0.113 0.000 1.062 38 V CA -0.757 61.498 62.300 -0.076 0.000 0.901 38 V CB 1.918 33.621 31.823 -0.200 0.000 1.003 38 V HN 1.035 nan 8.190 nan 0.000 0.425 39 N N 5.215 123.837 118.700 -0.129 0.000 2.573 39 N HA 0.402 5.142 4.740 0.000 0.000 0.262 39 N C -1.464 173.958 175.510 -0.146 0.000 1.029 39 N CA -0.163 52.826 53.050 -0.102 0.000 0.882 39 N CB 1.816 40.254 38.487 -0.081 0.000 1.204 39 N HN 0.437 nan 8.380 nan 0.000 0.519 40 V N 3.003 122.864 119.914 -0.089 0.000 2.350 40 V HA 0.376 4.496 4.120 0.000 0.000 0.276 40 V C 0.345 176.450 176.094 0.017 0.000 1.028 40 V CA -0.455 61.720 62.300 -0.208 0.000 0.860 40 V CB 1.142 32.681 31.823 -0.473 0.000 0.990 40 V HN 0.522 nan 8.190 nan 0.000 0.453 41 T N 7.173 121.702 114.554 -0.042 0.000 2.744 41 T HA 0.682 5.032 4.350 0.000 0.000 0.291 41 T C -0.518 174.263 174.700 0.136 0.000 0.957 41 T CA -0.060 62.059 62.100 0.031 0.000 1.002 41 T CB 0.202 69.047 68.868 -0.038 0.000 0.919 41 T HN 0.569 nan 8.240 nan 0.000 0.468 42 F N -0.287 119.696 119.950 0.055 0.000 2.613 42 F HA 0.761 5.288 4.527 0.000 0.000 0.310 42 F C -0.660 175.244 175.800 0.173 0.000 1.085 42 F CA -1.116 56.959 58.000 0.124 0.000 0.945 42 F CB 1.015 40.161 39.000 0.245 0.000 1.298 42 F HN 0.240 nan 8.300 nan 0.000 0.455 43 T N 1.685 116.380 114.554 0.234 0.000 2.771 43 T HA 0.463 4.813 4.350 0.000 0.000 0.281 43 T C -0.523 174.384 174.700 0.345 0.000 0.982 43 T CA -0.589 61.593 62.100 0.137 0.000 0.978 43 T CB 1.292 70.218 68.868 0.097 0.000 0.930 43 T HN 0.817 nan 8.240 nan 0.000 0.447 44 S N 2.077 117.982 115.700 0.341 0.000 2.562 44 S HA 0.254 4.724 4.470 0.000 0.000 0.275 44 S C 0.892 175.670 174.600 0.296 0.000 1.281 44 S CA -0.782 57.693 58.200 0.458 0.000 1.045 44 S CB 0.164 63.634 63.200 0.450 0.000 0.962 44 S HN 0.781 nan 8.310 nan 0.000 0.503 45 N N 2.284 121.140 118.700 0.261 0.000 2.234 45 N HA 0.199 4.939 4.740 0.000 0.000 0.227 45 N C -0.181 175.400 175.510 0.117 0.000 1.151 45 N CA -0.404 52.727 53.050 0.135 0.000 0.865 45 N CB 0.863 39.381 38.487 0.053 0.000 1.066 45 N HN 0.409 nan 8.380 nan 0.000 0.515 46 T N -0.640 114.030 114.554 0.194 0.000 2.843 46 T HA 0.397 4.747 4.350 0.000 0.000 0.302 46 T C -1.959 172.867 174.700 0.212 0.000 1.232 46 T CA -0.681 61.514 62.100 0.158 0.000 1.009 46 T CB 1.312 70.242 68.868 0.102 0.000 1.254 46 T HN 0.306 nan 8.240 nan 0.000 0.504 47 Q N 1.083 120.974 119.800 0.152 0.000 2.235 47 Q HA 0.825 5.166 4.340 0.000 0.000 0.256 47 Q C -0.757 175.339 176.000 0.159 0.000 0.951 47 Q CA -0.571 55.321 55.803 0.148 0.000 0.890 47 Q CB 1.810 30.608 28.738 0.100 0.000 1.279 47 Q HN 0.451 nan 8.270 nan 0.000 0.444 48 S N 0.783 116.585 115.700 0.170 0.000 2.535 48 S HA 0.204 4.674 4.470 0.000 0.000 0.272 48 S C -0.303 174.368 174.600 0.118 0.000 1.149 48 S CA -0.576 57.728 58.200 0.173 0.000 0.888 48 S CB 1.487 64.898 63.200 0.353 0.000 1.110 48 S HN 0.698 nan 8.310 nan 0.000 0.463 49 Q N 1.316 121.169 119.800 0.088 0.000 2.331 49 Q HA 0.153 4.493 4.340 0.000 0.000 0.203 49 Q C 0.765 176.803 176.000 0.064 0.000 0.944 49 Q CA 0.647 56.488 55.803 0.064 0.000 0.892 49 Q CB 0.322 29.089 28.738 0.049 0.000 0.983 49 Q HN 0.793 nan 8.270 nan 0.000 0.482 50 S N -0.568 115.184 115.700 0.086 0.000 2.697 50 S HA 0.736 5.206 4.470 0.000 0.000 0.289 50 S C -0.598 174.088 174.600 0.143 0.000 1.149 50 S CA -0.562 57.690 58.200 0.086 0.000 0.850 50 S CB 2.344 65.582 63.200 0.063 0.000 1.151 50 S HN 0.089 nan 8.310 nan 0.000 0.491 51 S N -0.097 115.676 115.700 0.122 0.000 2.543 51 S HA 0.689 5.159 4.470 0.000 0.000 0.273 51 S C -1.452 173.206 174.600 0.096 0.000 1.152 51 S CA -0.884 57.414 58.200 0.163 0.000 0.910 51 S CB 1.558 64.824 63.200 0.110 0.000 1.105 51 S HN 1.022 nan 8.310 nan 0.000 0.465 52 K N 1.365 121.799 120.400 0.056 0.000 2.427 52 K HA 0.757 5.077 4.320 0.000 0.000 0.252 52 K C -0.941 175.644 176.600 -0.025 0.000 0.931 52 K CA -0.750 55.554 56.287 0.028 0.000 0.793 52 K CB 1.999 34.501 32.500 0.005 0.000 1.211 52 K HN 0.976 nan 8.250 nan 0.000 0.426 53 A N 2.889 125.726 122.820 0.028 0.000 2.312 53 A HA 0.652 4.973 4.320 0.000 0.000 0.326 53 A C -1.078 176.475 177.584 -0.053 0.000 1.172 53 A CA -0.600 51.441 52.037 0.006 0.000 0.821 53 A CB 1.175 20.331 19.000 0.261 0.000 1.166 53 A HN 0.402 nan 8.150 nan 0.000 0.493 54 V N 2.773 122.599 119.914 -0.147 0.000 2.623 54 V HA 0.475 4.596 4.120 0.000 0.000 0.304 54 V C -0.628 175.273 176.094 -0.322 0.000 1.054 54 V CA -0.509 61.685 62.300 -0.176 0.000 0.882 54 V CB 1.703 33.489 31.823 -0.062 0.000 1.002 54 V HN 0.698 nan 8.190 nan 0.000 0.424 55 V N 3.972 123.641 119.914 -0.408 0.000 2.555 55 V HA 0.629 4.750 4.120 0.000 0.000 0.302 55 V C -0.942 174.964 176.094 -0.314 0.000 1.038 55 V CA -0.609 61.388 62.300 -0.505 0.000 0.887 55 V CB 2.017 33.399 31.823 -0.736 0.000 0.991 55 V HN 0.966 nan 8.190 nan 0.000 0.434 56 H N 1.165 120.088 119.070 -0.246 0.000 2.768 56 H HA 0.735 5.291 4.556 0.001 0.000 0.371 56 H C 0.230 175.462 175.328 -0.160 0.000 1.151 56 H CA -0.113 55.846 56.048 -0.149 0.000 1.165 56 H CB 2.152 31.838 29.762 -0.128 0.000 1.722 56 H HN 0.905 nan 8.280 nan 0.000 0.543 57 G N 2.197 110.972 108.800 -0.041 0.000 2.502 57 G HA2 0.452 4.413 3.960 0.000 0.000 0.311 57 G HA3 0.452 4.413 3.960 0.000 0.000 0.311 57 G C -0.548 174.323 174.900 -0.048 0.000 1.270 57 G CA -0.596 44.441 45.100 -0.106 0.000 0.948 57 G HN 0.608 nan 8.290 nan 0.000 0.487 58 I N 2.978 123.527 120.570 -0.036 0.000 2.329 58 I HA 0.100 4.270 4.170 0.000 0.000 0.295 58 I C -0.202 175.893 176.117 -0.036 0.000 1.109 58 I CA -0.295 60.992 61.300 -0.023 0.000 1.297 58 I CB 1.032 39.024 38.000 -0.014 0.000 1.433 58 I HN -0.019 nan 8.210 nan 0.000 0.509 59 V N 7.903 127.795 119.914 -0.036 0.000 2.347 59 V HA 0.245 4.365 4.120 0.000 0.000 0.280 59 V C 0.651 176.730 176.094 -0.025 0.000 1.021 59 V CA -0.654 61.622 62.300 -0.040 0.000 0.847 59 V CB 1.075 32.868 31.823 -0.049 0.000 0.990 59 V HN 0.870 nan 8.190 nan 0.000 0.444 60 M N 3.963 123.549 119.600 -0.022 0.000 2.360 60 M HA -0.234 4.246 4.480 0.000 0.000 0.202 60 M C 1.239 177.531 176.300 -0.013 0.000 0.390 60 M CA 1.026 56.316 55.300 -0.015 0.000 0.470 60 M CB -1.542 31.050 32.600 -0.013 0.000 1.637 60 M HN 1.219 nan 8.290 nan 0.000 0.885 61 G N -0.208 108.584 108.800 -0.013 0.000 2.184 61 G HA2 -0.279 3.682 3.960 0.000 0.000 0.264 61 G HA3 -0.279 3.682 3.960 0.000 0.000 0.264 61 G C 0.025 174.917 174.900 -0.012 0.000 0.975 61 G CA 0.431 45.524 45.100 -0.012 0.000 0.642 61 G HN 0.623 nan 8.290 nan 0.000 0.536 62 I N 2.793 123.356 120.570 -0.011 0.000 2.339 62 I HA 0.321 4.491 4.170 0.000 0.000 0.290 62 I C -2.003 174.114 176.117 0.000 0.000 0.994 62 I CA -2.513 58.782 61.300 -0.007 0.000 1.191 62 I CB 2.092 40.089 38.000 -0.006 0.000 1.343 62 I HN -0.124 nan 8.210 nan 0.000 0.458 63 P HA 0.105 nan 4.420 nan 0.000 0.276 63 P C -0.653 176.705 177.300 0.097 0.000 1.264 63 P CA -0.049 63.082 63.100 0.052 0.000 0.769 63 P CB 1.049 32.761 31.700 0.020 0.000 0.840 64 V N 7.219 127.173 119.914 0.065 0.000 2.370 64 V HA 0.266 4.387 4.120 0.000 0.000 0.283 64 V C -2.074 173.979 176.094 -0.069 0.000 1.023 64 V CA -2.272 60.036 62.300 0.013 0.000 0.857 64 V CB 1.394 33.207 31.823 -0.016 0.000 0.985 64 V HN 0.429 nan 8.190 nan 0.000 0.443 65 P HA 0.113 nan 4.420 nan 0.000 0.268 65 P C -0.942 176.239 177.300 -0.199 0.000 1.204 65 P CA 0.104 62.931 63.100 -0.454 0.000 0.768 65 P CB 0.180 31.686 31.700 -0.323 0.000 0.842 66 F N 5.733 125.437 119.950 -0.410 0.000 2.430 66 F HA 0.445 4.972 4.527 0.000 0.000 0.362 66 F C -2.451 173.199 175.800 -0.250 0.000 1.103 66 F CA -2.998 54.835 58.000 -0.279 0.000 1.045 66 F CB 0.895 39.727 39.000 -0.280 0.000 1.276 66 F HN 0.204 nan 8.300 nan 0.000 0.444 67 P HA 0.241 nan 4.420 nan 0.000 0.268 67 P C -0.688 176.302 177.300 -0.516 0.000 1.205 67 P CA 0.063 62.906 63.100 -0.428 0.000 0.771 67 P CB 0.624 32.130 31.700 -0.325 0.000 0.858 68 I N 0.129 120.542 120.570 -0.262 0.000 2.646 68 I HA 0.502 4.672 4.170 0.000 0.000 0.299 68 I C -1.815 174.267 176.117 -0.058 0.000 1.036 68 I CA -2.791 58.427 61.300 -0.136 0.000 1.074 68 I CB 1.800 39.797 38.000 -0.005 0.000 1.258 68 I HN 0.137 nan 8.210 nan 0.000 0.430 69 P HA -0.164 nan 4.420 nan 0.000 0.215 69 P C -0.106 177.212 177.300 0.030 0.000 1.157 69 P CA 1.512 64.618 63.100 0.009 0.000 0.874 69 P CB 0.136 31.858 31.700 0.036 0.000 0.790 70 E N -1.226 119.015 120.200 0.069 0.000 2.220 70 E HA 0.291 4.641 4.350 0.000 0.000 0.256 70 E C 0.141 176.822 176.600 0.136 0.000 0.881 70 E CA -0.340 56.111 56.400 0.087 0.000 0.766 70 E CB 0.520 30.273 29.700 0.089 0.000 1.187 70 E HN -0.073 nan 8.360 nan 0.000 0.419 71 S N 2.263 118.027 115.700 0.107 0.000 2.539 71 S HA 0.127 4.598 4.470 0.000 0.000 0.221 71 S C 0.388 175.077 174.600 0.148 0.000 0.987 71 S CA -0.471 57.806 58.200 0.129 0.000 0.929 71 S CB 0.107 63.336 63.200 0.048 0.000 0.832 71 S HN 0.418 nan 8.310 nan 0.000 0.492 72 D N 2.156 122.635 120.400 0.133 0.000 2.336 72 D HA 0.384 5.024 4.640 0.000 0.000 0.249 72 D C 1.335 177.744 176.300 0.182 0.000 1.213 72 D CA 0.043 54.117 54.000 0.124 0.000 0.870 72 D CB 1.027 41.878 40.800 0.084 0.000 1.076 72 D HN 0.209 nan 8.370 nan 0.000 0.483 73 G N 2.599 111.529 108.800 0.216 0.000 2.448 73 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 73 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 73 G C 1.532 176.547 174.900 0.191 0.000 1.127 73 G CA 0.354 45.638 45.100 0.305 0.000 0.766 73 G HN 0.641 nan 8.290 nan 0.000 0.552 74 c N 0.016 118.686 118.600 0.116 0.000 2.539 74 c HA 0.260 4.830 4.570 0.000 0.000 0.271 74 c C 2.008 176.140 174.090 0.070 0.000 1.412 74 c CA 0.290 56.664 56.329 0.075 0.000 1.729 74 c CB -0.729 41.813 42.510 0.053 0.000 1.739 74 c HN 0.402 nan 8.230 nan 0.000 0.570 75 K N -0.419 120.030 120.400 0.082 0.000 2.447 75 K HA 0.111 4.432 4.320 0.000 0.000 0.205 75 K C 0.686 177.314 176.600 0.048 0.000 1.059 75 K CA 0.068 56.391 56.287 0.060 0.000 1.065 75 K CB 0.509 33.044 32.500 0.059 0.000 0.885 75 K HN 0.167 nan 8.250 nan 0.000 0.545 76 S N 0.287 116.020 115.700 0.055 0.000 2.562 76 S HA 0.237 4.707 4.470 0.000 0.000 0.246 76 S C 0.808 175.363 174.600 -0.074 0.000 1.056 76 S CA 0.200 58.372 58.200 -0.046 0.000 1.042 76 S CB 1.086 64.207 63.200 -0.132 0.000 0.822 76 S HN 0.555 nan 8.310 nan 0.000 0.465 77 G N 1.538 110.341 108.800 0.005 0.000 2.218 77 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 77 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 77 G C -0.005 174.949 174.900 0.091 0.000 0.994 77 G CA -0.626 44.488 45.100 0.024 0.000 0.637 77 G HN 0.497 nan 8.290 nan 0.000 0.505 78 I N 1.714 122.360 120.570 0.126 0.000 2.365 78 I HA 0.350 4.520 4.170 0.000 0.000 0.291 78 I C 0.952 177.137 176.117 0.113 0.000 1.004 78 I CA -0.698 60.696 61.300 0.155 0.000 1.311 78 I CB 1.313 39.361 38.000 0.081 0.000 1.401 78 I HN 0.076 nan 8.210 nan 0.000 0.491 79 R N 6.277 126.885 120.500 0.180 0.000 2.220 79 R HA 0.385 4.725 4.340 0.000 0.000 0.340 79 R C -1.180 175.185 176.300 0.107 0.000 1.076 79 R CA -0.354 55.824 56.100 0.131 0.000 0.920 79 R CB 0.386 30.766 30.300 0.134 0.000 1.062 79 R HN 0.702 nan 8.270 nan 0.000 0.469 80 c N 5.243 123.873 118.600 0.050 0.000 2.358 80 c HA 0.477 5.048 4.570 0.000 0.000 0.354 80 c C -1.873 172.244 174.090 0.045 0.000 1.183 80 c CA -1.439 54.905 56.329 0.024 0.000 2.150 80 c CB 0.980 43.496 42.510 0.010 0.000 2.361 80 c HN 0.683 nan 8.230 nan 0.000 0.535 81 P HA 0.212 nan 4.420 nan 0.000 0.266 81 P C -0.595 176.728 177.300 0.038 0.000 1.195 81 P CA 0.221 63.346 63.100 0.042 0.000 0.768 81 P CB 0.231 31.963 31.700 0.053 0.000 0.838 82 I N 3.014 123.572 120.570 -0.019 0.000 2.496 82 I HA 0.089 4.259 4.170 0.000 0.000 0.285 82 I C 0.936 177.101 176.117 0.080 0.000 1.080 82 I CA -0.021 61.207 61.300 -0.119 0.000 1.404 82 I CB 0.474 38.292 38.000 -0.303 0.000 1.403 82 I HN 0.254 nan 8.210 nan 0.000 0.539 83 E N 5.808 126.130 120.200 0.204 0.000 2.221 83 E HA 0.298 4.649 4.350 0.000 0.000 0.268 83 E C -0.618 176.108 176.600 0.211 0.000 0.933 83 E CA -1.042 55.470 56.400 0.186 0.000 0.809 83 E CB 1.832 31.625 29.700 0.154 0.000 1.190 83 E HN 0.366 nan 8.360 nan 0.000 0.406 84 K N 1.407 121.899 120.400 0.153 0.000 2.382 84 K HA -0.055 4.266 4.320 0.000 0.000 0.275 84 K C -0.413 176.253 176.600 0.110 0.000 1.009 84 K CA 0.275 56.646 56.287 0.140 0.000 0.970 84 K CB 0.258 32.816 32.500 0.097 0.000 0.934 84 K HN 0.363 nan 8.250 nan 0.000 0.479 85 D N 1.074 121.540 120.400 0.109 0.000 3.046 85 D HA -0.162 4.478 4.640 0.000 0.000 0.210 85 D C -0.774 175.538 176.300 0.021 0.000 1.124 85 D CA 1.224 55.261 54.000 0.062 0.000 0.986 85 D CB -0.474 40.347 40.800 0.036 0.000 1.118 85 D HN 0.595 nan 8.370 nan 0.000 0.416 86 K N 0.307 120.729 120.400 0.036 0.000 2.098 86 K HA 0.467 4.787 4.320 0.000 0.000 0.258 86 K C 0.141 176.568 176.600 -0.288 0.000 0.973 86 K CA -0.219 55.980 56.287 -0.148 0.000 0.898 86 K CB 1.362 33.741 32.500 -0.201 0.000 1.057 86 K HN -0.163 nan 8.250 nan 0.000 0.447 87 T N 2.028 116.290 114.554 -0.486 0.000 2.829 87 T HA 0.405 4.755 4.350 0.000 0.000 0.282 87 T C -0.963 173.238 174.700 -0.832 0.000 0.990 87 T CA -0.386 61.430 62.100 -0.474 0.000 1.028 87 T CB 0.248 68.954 68.868 -0.270 0.000 0.951 87 T HN 0.281 nan 8.240 nan 0.000 0.460 88 Y N 1.142 121.095 120.300 -0.578 0.000 2.602 88 Y HA 0.493 5.043 4.550 0.000 0.000 0.342 88 Y C 0.515 176.200 175.900 -0.358 0.000 1.029 88 Y CA -1.271 56.506 58.100 -0.538 0.000 1.080 88 Y CB 1.740 39.712 38.460 -0.814 0.000 1.284 88 Y HN 0.465 nan 8.280 nan 0.000 0.485 89 N N 1.296 120.029 118.700 0.055 0.000 2.448 89 N HA 0.122 4.862 4.740 0.000 0.000 0.279 89 N C -1.988 173.664 175.510 0.236 0.000 1.025 89 N CA -0.507 52.611 53.050 0.113 0.000 0.898 89 N CB 1.993 40.491 38.487 0.019 0.000 1.303 89 N HN 0.628 nan 8.380 nan 0.000 0.495 90 Y N 3.008 123.454 120.300 0.244 0.000 2.326 90 Y HA 0.462 5.012 4.550 0.001 0.000 0.337 90 Y C -0.296 175.658 175.900 0.090 0.000 1.023 90 Y CA -0.652 57.596 58.100 0.246 0.000 1.143 90 Y CB 0.741 39.455 38.460 0.423 0.000 1.183 90 Y HN 0.273 nan 8.280 nan 0.000 0.485 91 V N 4.234 123.798 119.914 -0.582 0.000 2.876 91 V HA 0.715 4.835 4.120 0.000 0.000 0.312 91 V C -1.309 174.497 176.094 -0.480 0.000 1.085 91 V CA -0.639 61.421 62.300 -0.400 0.000 0.945 91 V CB 1.947 33.666 31.823 -0.173 0.000 1.017 91 V HN 0.906 nan 8.190 nan 0.000 0.428 92 N N 1.702 120.285 118.700 -0.193 0.000 3.046 92 N HA 0.516 5.256 4.740 0.000 0.000 0.243 92 N C -2.067 173.520 175.510 0.127 0.000 1.452 92 N CA -0.607 52.458 53.050 0.025 0.000 0.882 92 N CB 2.764 41.431 38.487 0.299 0.000 1.425 92 N HN 1.016 nan 8.380 nan 0.000 0.517 93 K N 1.664 122.186 120.400 0.203 0.000 2.553 93 K HA 0.498 4.819 4.320 0.000 0.000 0.250 93 K C -1.662 175.098 176.600 0.267 0.000 0.953 93 K CA -0.405 56.007 56.287 0.208 0.000 0.800 93 K CB 1.126 33.696 32.500 0.116 0.000 1.243 93 K HN 0.477 nan 8.250 nan 0.000 0.435 94 L N 4.988 126.409 121.223 0.330 0.000 2.381 94 L HA 0.633 4.973 4.340 0.000 0.000 0.268 94 L C -2.312 174.756 176.870 0.330 0.000 0.997 94 L CA -2.077 52.974 54.840 0.350 0.000 0.818 94 L CB 2.291 44.620 42.059 0.449 0.000 1.310 94 L HN 0.562 nan 8.230 nan 0.000 0.416 95 P HA 0.213 nan 4.420 nan 0.000 0.287 95 P C -0.984 176.508 177.300 0.320 0.000 1.270 95 P CA -0.479 62.775 63.100 0.256 0.000 0.844 95 P CB 2.137 33.933 31.700 0.160 0.000 1.068 96 V N 3.800 123.892 119.914 0.296 0.000 2.320 96 V HA 0.158 4.278 4.120 0.000 0.000 0.265 96 V C 0.928 177.045 176.094 0.037 0.000 1.048 96 V CA -0.466 62.016 62.300 0.303 0.000 0.865 96 V CB -0.057 31.958 31.823 0.321 0.000 1.043 96 V HN 0.468 nan 8.190 nan 0.000 0.474 97 K N 3.001 123.160 120.400 -0.401 0.000 2.436 97 K HA 0.021 4.341 4.320 0.000 0.000 0.275 97 K C 1.226 177.598 176.600 -0.379 0.000 0.999 97 K CA 0.034 55.979 56.287 -0.570 0.000 0.980 97 K CB 0.588 32.476 32.500 -1.020 0.000 0.919 97 K HN 0.600 nan 8.250 nan 0.000 0.484 98 N N 2.653 121.244 118.700 -0.181 0.000 2.205 98 N HA -0.231 4.510 4.740 0.000 0.000 0.186 98 N C 1.373 176.847 175.510 -0.060 0.000 1.015 98 N CA 1.876 54.883 53.050 -0.072 0.000 0.862 98 N CB 0.150 38.614 38.487 -0.039 0.000 0.986 98 N HN 0.668 nan 8.380 nan 0.000 0.429 99 E N -1.550 118.579 120.200 -0.119 0.000 2.338 99 E HA -0.173 4.177 4.350 0.000 0.000 0.197 99 E C -0.266 176.394 176.600 0.099 0.000 1.007 99 E CA 0.215 56.599 56.400 -0.026 0.000 0.849 99 E CB -0.332 29.350 29.700 -0.030 0.000 0.774 99 E HN 0.340 nan 8.360 nan 0.000 0.506 100 Y N 2.869 123.193 120.300 0.041 0.000 2.511 100 Y HA 0.150 4.701 4.550 0.001 0.000 0.332 100 Y C -1.754 174.155 175.900 0.015 0.000 1.177 100 Y CA -3.531 54.585 58.100 0.028 0.000 1.422 100 Y CB -0.172 38.301 38.460 0.022 0.000 1.271 100 Y HN 0.064 nan 8.280 nan 0.000 0.550 101 P HA 0.056 nan 4.420 nan 0.000 0.275 101 P C -0.449 176.884 177.300 0.055 0.000 1.228 101 P CA -0.426 62.723 63.100 0.082 0.000 0.786 101 P CB 0.862 32.590 31.700 0.046 0.000 0.927 102 S N 3.032 118.756 115.700 0.039 0.000 4.183 102 S HA 0.353 4.823 4.470 0.000 0.000 0.195 102 S C 0.722 175.320 174.600 -0.004 0.000 1.421 102 S CA -0.624 57.587 58.200 0.017 0.000 0.920 102 S CB -1.520 61.694 63.200 0.023 0.000 1.525 102 S HN 0.448 nan 8.310 nan 0.000 0.447 103 I N -2.545 118.014 120.570 -0.019 0.000 3.133 103 I HA 0.647 4.817 4.170 0.000 0.000 0.311 103 I C -0.467 175.622 176.117 -0.046 0.000 1.072 103 I CA -1.689 59.594 61.300 -0.028 0.000 1.015 103 I CB 1.443 39.427 38.000 -0.027 0.000 1.233 103 I HN -0.079 nan 8.210 nan 0.000 0.473 104 K N 1.681 122.057 120.400 -0.040 0.000 2.174 104 K HA 0.688 5.008 4.320 0.000 0.000 0.275 104 K C -1.175 175.395 176.600 -0.050 0.000 1.015 104 K CA -0.589 55.672 56.287 -0.043 0.000 0.933 104 K CB 1.914 34.398 32.500 -0.028 0.000 1.025 104 K HN 0.438 nan 8.250 nan 0.000 0.463 105 V N 1.902 121.782 119.914 -0.056 0.000 3.012 105 V HA 0.224 4.344 4.120 0.000 0.000 0.307 105 V C -0.817 175.255 176.094 -0.036 0.000 1.166 105 V CA -1.101 61.161 62.300 -0.063 0.000 0.974 105 V CB 2.186 33.940 31.823 -0.114 0.000 1.040 105 V HN 0.427 nan 8.190 nan 0.000 0.428 106 V N 3.905 123.806 119.914 -0.021 0.000 2.350 106 V HA 0.398 4.518 4.120 0.000 0.000 0.276 106 V C -0.093 176.006 176.094 0.008 0.000 1.028 106 V CA -0.451 61.858 62.300 0.015 0.000 0.860 106 V CB 1.701 33.538 31.823 0.024 0.000 0.990 106 V HN 0.626 nan 8.190 nan 0.000 0.453 107 V N 5.182 125.124 119.914 0.047 0.000 2.432 107 V HA 0.370 4.490 4.120 0.000 0.000 0.275 107 V C 0.176 176.287 176.094 0.029 0.000 1.043 107 V CA -0.392 61.924 62.300 0.027 0.000 0.925 107 V CB 1.518 33.400 31.823 0.098 0.000 0.985 107 V HN 0.940 nan 8.190 nan 0.000 0.466 108 E N 4.563 124.724 120.200 -0.066 0.000 2.187 108 E HA 0.292 4.643 4.350 0.000 0.000 0.268 108 E C -1.728 174.706 176.600 -0.276 0.000 0.896 108 E CA -0.683 55.633 56.400 -0.138 0.000 0.766 108 E CB 1.383 31.030 29.700 -0.089 0.000 1.142 108 E HN 0.680 nan 8.360 nan 0.000 0.408 109 W N 4.177 125.011 121.300 -0.777 0.000 2.683 109 W HA 0.376 5.036 4.660 0.000 0.000 0.329 109 W C -1.033 175.163 176.519 -0.539 0.000 1.037 109 W CA -0.541 56.354 57.345 -0.750 0.000 1.232 109 W CB 1.669 30.384 29.460 -1.241 0.000 1.390 109 W HN 0.660 nan 8.180 nan 0.000 0.465 110 E N 3.256 123.440 120.200 -0.027 0.000 2.336 110 E HA 0.582 4.932 4.350 0.000 0.000 0.267 110 E C -1.704 174.633 176.600 -0.438 0.000 0.906 110 E CA -1.284 54.995 56.400 -0.202 0.000 0.781 110 E CB 3.223 32.811 29.700 -0.186 0.000 1.261 110 E HN 0.187 nan 8.360 nan 0.000 0.436 111 L N 1.594 122.308 121.223 -0.849 0.000 2.482 111 L HA 0.374 4.715 4.340 0.000 0.000 0.269 111 L C -0.891 175.748 176.870 -0.385 0.000 0.967 111 L CA -0.107 54.263 54.840 -0.784 0.000 0.851 111 L CB 1.774 42.920 42.059 -1.521 0.000 1.242 111 L HN 0.715 nan 8.230 nan 0.000 0.404 112 T N -0.045 114.397 114.554 -0.185 0.000 2.952 112 T HA 0.763 5.114 4.350 0.000 0.000 0.286 112 T C -0.318 174.319 174.700 -0.106 0.000 1.024 112 T CA -0.665 61.321 62.100 -0.189 0.000 1.029 112 T CB 1.724 70.496 68.868 -0.160 0.000 1.094 112 T HN 0.596 nan 8.240 nan 0.000 0.515 113 D N -0.159 120.037 120.400 -0.340 0.000 2.560 113 D HA 0.242 4.882 4.640 0.000 0.000 0.277 113 D C 0.512 176.767 176.300 -0.075 0.000 1.194 113 D CA -0.634 53.240 54.000 -0.209 0.000 1.092 113 D CB -0.040 40.388 40.800 -0.619 0.000 1.169 113 D HN 0.408 nan 8.370 nan 0.000 0.607 114 D N -0.519 119.866 120.400 -0.023 0.000 2.182 114 D HA -0.127 4.513 4.640 0.000 0.000 0.201 114 D C 0.954 177.234 176.300 -0.032 0.000 0.986 114 D CA 1.192 55.188 54.000 -0.007 0.000 0.847 114 D CB 0.077 40.887 40.800 0.016 0.000 0.942 114 D HN 0.428 nan 8.370 nan 0.000 0.467 115 K N 0.335 120.700 120.400 -0.058 0.000 2.446 115 K HA 0.056 4.376 4.320 0.000 0.000 0.203 115 K C 0.107 176.660 176.600 -0.079 0.000 1.027 115 K CA -0.230 56.024 56.287 -0.054 0.000 1.166 115 K CB 0.265 32.742 32.500 -0.038 0.000 0.869 115 K HN -0.111 nan 8.250 nan 0.000 0.504 116 N N 1.653 120.296 118.700 -0.096 0.000 2.741 116 N HA -0.161 4.579 4.740 0.000 0.000 0.250 116 N C -0.956 174.468 175.510 -0.144 0.000 1.115 116 N CA 0.722 53.705 53.050 -0.110 0.000 0.724 116 N CB -0.431 38.004 38.487 -0.086 0.000 1.090 116 N HN 0.180 nan 8.380 nan 0.000 0.558 117 Q N 0.171 119.866 119.800 -0.175 0.000 2.227 117 Q HA 0.345 4.686 4.340 0.000 0.000 0.245 117 Q C 0.169 176.020 176.000 -0.248 0.000 0.926 117 Q CA -0.250 55.455 55.803 -0.163 0.000 0.895 117 Q CB 0.743 29.448 28.738 -0.055 0.000 1.230 117 Q HN 0.274 nan 8.270 nan 0.000 0.450 118 R N 1.244 121.653 120.500 -0.152 0.000 2.248 118 R HA 0.157 4.497 4.340 0.000 0.000 0.328 118 R C 0.601 176.817 176.300 -0.139 0.000 1.067 118 R CA -0.061 55.940 56.100 -0.164 0.000 0.924 118 R CB 0.238 30.501 30.300 -0.062 0.000 1.013 118 R HN 0.482 nan 8.270 nan 0.000 0.454 119 F N 2.591 122.411 119.950 -0.217 0.000 2.206 119 F HA 0.002 4.529 4.527 0.001 0.000 0.298 119 F C 0.739 176.476 175.800 -0.105 0.000 1.090 119 F CA 0.995 58.874 58.000 -0.202 0.000 1.323 119 F CB 0.117 38.802 39.000 -0.525 0.000 1.028 119 F HN 0.417 nan 8.300 nan 0.000 0.492 120 F N -2.623 117.314 119.950 -0.021 0.000 2.678 120 F HA 0.528 5.055 4.527 0.000 0.000 0.308 120 F C -1.441 174.357 175.800 -0.003 0.000 1.118 120 F CA -2.512 55.490 58.000 0.004 0.000 0.959 120 F CB 0.868 39.840 39.000 -0.048 0.000 1.305 120 F HN -0.298 nan 8.300 nan 0.000 0.443 121 c N 5.543 124.387 118.600 0.406 0.000 2.599 121 c HA 0.794 5.365 4.570 0.000 0.000 0.354 121 c C -1.603 172.674 174.090 0.312 0.000 1.092 121 c CA -0.319 56.138 56.329 0.213 0.000 1.280 121 c CB -0.089 42.477 42.510 0.092 0.000 1.829 121 c HN 1.091 nan 8.230 nan 0.000 0.454 122 W N 4.562 125.993 121.300 0.218 0.000 3.031 122 W HA 0.711 5.371 4.660 0.000 0.000 0.337 122 W C -1.540 175.092 176.519 0.188 0.000 1.187 122 W CA -0.859 56.592 57.345 0.177 0.000 1.166 122 W CB 0.952 30.381 29.460 -0.052 0.000 1.437 122 W HN 0.566 nan 8.180 nan 0.000 0.551 123 Q N 2.441 122.581 119.800 0.568 0.000 2.359 123 Q HA 0.675 5.015 4.340 0.000 0.000 0.274 123 Q C -0.577 175.704 176.000 0.469 0.000 1.074 123 Q CA -0.932 55.109 55.803 0.398 0.000 0.810 123 Q CB 3.521 32.382 28.738 0.205 0.000 1.342 123 Q HN 0.548 nan 8.270 nan 0.000 0.427 124 I N -1.601 119.218 120.570 0.414 0.000 2.769 124 I HA 0.729 4.899 4.170 0.000 0.000 0.298 124 I C -2.855 173.370 176.117 0.180 0.000 1.128 124 I CA -2.789 58.690 61.300 0.297 0.000 1.031 124 I CB 2.794 40.980 38.000 0.309 0.000 1.235 124 I HN 0.349 nan 8.210 nan 0.000 0.423 125 P HA 0.503 nan 4.420 nan 0.000 0.288 125 P C -1.129 176.191 177.300 0.034 0.000 1.267 125 P CA -0.190 62.945 63.100 0.057 0.000 0.815 125 P CB 1.903 33.626 31.700 0.039 0.000 0.989 126 I N -1.664 118.905 120.570 -0.002 0.000 3.174 126 I HA 0.731 4.901 4.170 0.000 0.000 0.313 126 I C -1.002 175.074 176.117 -0.069 0.000 1.155 126 I CA -1.328 59.945 61.300 -0.044 0.000 0.977 126 I CB 2.576 40.535 38.000 -0.068 0.000 1.248 126 I HN 0.302 nan 8.210 nan 0.000 0.453 127 E N 2.150 122.289 120.200 -0.102 0.000 2.260 127 E HA 0.586 4.936 4.350 0.000 0.000 0.266 127 E C -1.776 174.739 176.600 -0.141 0.000 0.887 127 E CA -0.818 55.522 56.400 -0.099 0.000 0.777 127 E CB 2.116 31.770 29.700 -0.076 0.000 1.205 127 E HN 0.634 nan 8.360 nan 0.000 0.414 128 V N 4.181 124.026 119.914 -0.114 0.000 2.614 128 V HA 0.238 4.358 4.120 0.000 0.000 0.291 128 V C 0.077 176.120 176.094 -0.086 0.000 1.049 128 V CA 0.219 62.458 62.300 -0.102 0.000 1.038 128 V CB 1.149 32.951 31.823 -0.035 0.000 0.980 128 V HN 0.716 nan 8.190 nan 0.000 0.481 129 E N 2.011 122.143 120.200 -0.114 0.000 2.369 129 E HA 0.707 5.058 4.350 0.000 0.000 0.270 129 E C -0.310 176.334 176.600 0.073 0.000 0.909 129 E CA -0.901 55.467 56.400 -0.053 0.000 0.775 129 E CB 2.259 31.869 29.700 -0.150 0.000 1.270 129 E HN 0.747 nan 8.360 nan 0.000 0.445 130 A N 0.000 122.891 122.820 0.118 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.121 52.037 0.139 0.000 0.836 130 A CB 0.000 19.059 19.000 0.098 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486