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 1fjj_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKLISNDLR DGDKLPHRHV FNGXGYDGDN ISPHLAWDDV PAGTKSFVVT DATA SEQUENCE CYDPDAPTGS GWWHWVVVNL PADTRVLPQG FGSGLVAXPD GVLQTRTDFG DATA SEQUENCE KTGYDGAAPP KGETHRYIFT VHALDIERID VDEGASGAXV GFNVHFHSLA DATA SEQUENCE SASITAXFS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.612 177.584 0.046 0.000 1.274 0 A CA 0.000 52.058 52.037 0.035 0.000 0.836 0 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 L N 4.582 125.850 121.223 0.075 0.000 2.356 3 L HA 0.645 4.985 4.340 0.000 0.000 0.277 3 L C -0.812 176.101 176.870 0.072 0.000 0.996 3 L CA -0.393 54.503 54.840 0.093 0.000 0.822 3 L CB 1.238 43.324 42.059 0.044 0.000 1.256 3 L HN 0.651 nan 8.230 nan 0.000 0.413 4 I N 0.796 121.412 120.570 0.077 0.000 3.206 4 I HA 0.903 5.074 4.170 0.000 0.000 0.313 4 I C -0.694 175.464 176.117 0.068 0.000 1.103 4 I CA -0.713 60.625 61.300 0.063 0.000 0.985 4 I CB 2.244 40.283 38.000 0.064 0.000 1.240 4 I HN 0.602 nan 8.210 nan 0.000 0.464 5 S N 1.056 116.810 115.700 0.091 0.000 2.533 5 S HA 0.391 4.861 4.470 0.000 0.000 0.271 5 S C -0.238 174.451 174.600 0.148 0.000 1.143 5 S CA -0.722 57.580 58.200 0.170 0.000 0.891 5 S CB 1.578 64.785 63.200 0.012 0.000 1.105 5 S HN 0.749 nan 8.310 nan 0.000 0.468 6 N N 2.283 121.091 118.700 0.179 0.000 2.457 6 N HA 0.028 4.768 4.740 0.000 0.000 0.180 6 N C 0.325 175.819 175.510 -0.026 0.000 1.050 6 N CA 0.909 53.904 53.050 -0.090 0.000 0.906 6 N CB 0.028 38.275 38.487 -0.401 0.000 0.968 6 N HN 0.595 nan 8.380 nan 0.000 0.445 7 D N -0.273 120.135 120.400 0.013 0.000 2.431 7 D HA 0.173 4.813 4.640 0.000 0.000 0.235 7 D C 0.641 176.938 176.300 -0.006 0.000 0.980 7 D CA 0.262 54.276 54.000 0.023 0.000 0.912 7 D CB 0.832 41.625 40.800 -0.011 0.000 1.056 7 D HN 0.114 nan 8.370 nan 0.000 0.494 8 L N 0.301 121.480 121.223 -0.074 0.000 2.334 8 L HA 0.588 4.928 4.340 0.000 0.000 0.270 8 L C -0.022 176.844 176.870 -0.007 0.000 1.018 8 L CA -0.973 53.827 54.840 -0.066 0.000 0.811 8 L CB 1.542 43.495 42.059 -0.176 0.000 1.271 8 L HN -0.302 nan 8.230 nan 0.000 0.443 9 R N 0.562 121.077 120.500 0.024 0.000 2.502 9 R HA 0.236 4.577 4.340 0.000 0.000 0.300 9 R C -1.184 175.150 176.300 0.056 0.000 0.984 9 R CA -0.610 55.513 56.100 0.038 0.000 0.882 9 R CB 1.173 31.497 30.300 0.040 0.000 1.180 9 R HN 0.533 nan 8.270 nan 0.000 0.444 10 D N 2.734 123.168 120.400 0.057 0.000 2.531 10 D HA 0.230 4.870 4.640 0.000 0.000 0.239 10 D C 1.093 177.436 176.300 0.072 0.000 1.144 10 D CA 2.405 56.448 54.000 0.072 0.000 0.869 10 D CB 0.607 41.445 40.800 0.063 0.000 1.160 10 D HN 0.735 nan 8.370 nan 0.000 0.484 11 G N 3.175 112.029 108.800 0.089 0.000 2.225 11 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 11 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 11 G C 0.290 175.242 174.900 0.086 0.000 0.988 11 G CA 0.260 45.409 45.100 0.081 0.000 0.625 11 G HN 0.610 nan 8.290 nan 0.000 0.527 12 D N 0.707 121.161 120.400 0.091 0.000 2.423 12 D HA 0.521 5.161 4.640 0.000 0.000 0.255 12 D C 0.816 177.193 176.300 0.129 0.000 1.174 12 D CA -0.358 53.698 54.000 0.093 0.000 1.008 12 D CB 0.443 41.291 40.800 0.079 0.000 1.101 12 D HN 0.002 nan 8.370 nan 0.000 0.516 13 K N 0.497 120.977 120.400 0.133 0.000 2.355 13 K HA 0.140 4.460 4.320 0.000 0.000 0.270 13 K C -0.116 176.610 176.600 0.210 0.000 1.003 13 K CA -0.573 55.827 56.287 0.189 0.000 0.957 13 K CB 0.357 32.964 32.500 0.179 0.000 0.939 13 K HN 0.265 nan 8.250 nan 0.000 0.482 14 L N 4.965 126.354 121.223 0.277 0.000 2.418 14 L HA 0.147 4.487 4.340 0.000 0.000 0.274 14 L C -2.191 174.777 176.870 0.163 0.000 1.135 14 L CA -1.173 53.781 54.840 0.191 0.000 0.870 14 L CB 0.099 42.209 42.059 0.084 0.000 1.154 14 L HN 0.397 nan 8.230 nan 0.000 0.462 15 P HA 0.024 nan 4.420 nan 0.000 0.267 15 P C 0.037 177.335 177.300 -0.003 0.000 1.200 15 P CA 0.091 63.259 63.100 0.113 0.000 0.772 15 P CB 0.458 32.225 31.700 0.112 0.000 0.855 16 H N 2.092 121.105 119.070 -0.095 0.000 2.457 16 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 16 H C 1.923 177.107 175.328 -0.242 0.000 1.092 16 H CA 1.657 57.618 56.048 -0.145 0.000 1.309 16 H CB 0.026 29.759 29.762 -0.049 0.000 1.382 16 H HN 0.161 nan 8.280 nan 0.000 0.535 17 R N -0.157 120.132 120.500 -0.352 0.000 2.159 17 R HA -0.118 4.222 4.340 0.000 0.000 0.237 17 R C 1.006 176.901 176.300 -0.674 0.000 1.131 17 R CA 1.791 57.552 56.100 -0.564 0.000 0.982 17 R CB -0.330 29.505 30.300 -0.775 0.000 0.868 17 R HN 0.536 nan 8.270 nan 0.000 0.453 18 H N -1.510 117.460 119.070 -0.166 0.000 2.652 18 H HA 0.259 4.815 4.556 0.000 0.000 0.274 18 H C -0.049 175.190 175.328 -0.148 0.000 1.021 18 H CA -0.148 55.839 56.048 -0.102 0.000 1.187 18 H CB 0.180 29.887 29.762 -0.091 0.000 1.505 18 H HN -0.041 nan 8.280 nan 0.000 0.530 19 V N 2.067 121.769 119.914 -0.354 0.000 2.881 19 V HA -0.046 4.075 4.120 0.000 0.000 0.303 19 V C 0.634 176.541 176.094 -0.312 0.000 1.070 19 V CA -0.457 61.509 62.300 -0.556 0.000 1.074 19 V CB 0.734 32.059 31.823 -0.830 0.000 1.012 19 V HN 0.054 nan 8.190 nan 0.000 0.482 20 F N 4.274 123.958 119.950 -0.444 0.000 2.545 20 F HA 0.098 4.625 4.527 0.000 0.000 0.348 20 F C 1.445 177.151 175.800 -0.156 0.000 1.163 20 F CA -0.574 57.260 58.000 -0.276 0.000 1.331 20 F CB 0.620 39.441 39.000 -0.298 0.000 1.138 20 F HN 0.695 nan 8.300 nan 0.000 0.602 21 N N 1.333 119.507 118.700 -0.876 0.000 2.336 21 N HA 0.218 4.959 4.740 0.000 0.000 0.189 21 N C 0.169 175.321 175.510 -0.598 0.000 1.113 21 N CA 0.520 53.216 53.050 -0.591 0.000 0.858 21 N CB 0.143 38.372 38.487 -0.430 0.000 0.970 21 N HN 0.571 nan 8.380 nan 0.000 0.471 25 Y N 1.236 121.575 120.300 0.065 0.000 2.568 25 Y HA 0.534 5.083 4.550 -0.000 0.000 0.327 25 Y C 0.237 176.132 175.900 -0.008 0.000 1.163 25 Y CA -0.378 57.764 58.100 0.070 0.000 1.219 25 Y CB 1.730 40.246 38.460 0.092 0.000 1.308 25 Y HN 0.116 nan 8.280 nan 0.000 0.503 26 D N -1.494 119.031 120.400 0.208 0.000 2.760 26 D HA 0.215 4.855 4.640 0.000 0.000 0.314 26 D C 0.345 176.622 176.300 -0.038 0.000 1.464 26 D CA -0.330 53.713 54.000 0.072 0.000 0.797 26 D CB -0.442 40.422 40.800 0.106 0.000 1.149 26 D HN 0.639 nan 8.370 nan 0.000 0.455 27 G N -0.065 108.532 108.800 -0.339 0.000 2.699 27 G HA2 0.086 4.046 3.960 0.000 0.000 0.246 27 G HA3 0.086 4.046 3.960 0.000 0.000 0.246 27 G C 0.500 175.164 174.900 -0.394 0.000 1.219 27 G CA -0.361 44.263 45.100 -0.793 0.000 0.866 27 G HN -0.015 nan 8.290 nan 0.000 0.572 28 D N -0.602 119.587 120.400 -0.352 0.000 2.347 28 D HA -0.076 4.564 4.640 0.000 0.000 0.215 28 D C 1.269 177.485 176.300 -0.140 0.000 0.976 28 D CA 0.399 54.278 54.000 -0.201 0.000 0.884 28 D CB -0.002 40.689 40.800 -0.180 0.000 0.915 28 D HN 0.461 nan 8.370 nan 0.000 0.526 29 N N -0.050 118.579 118.700 -0.118 0.000 2.754 29 N HA -0.158 4.582 4.740 0.000 0.000 0.248 29 N C -1.180 174.414 175.510 0.140 0.000 1.093 29 N CA 0.232 53.313 53.050 0.051 0.000 0.699 29 N CB -0.935 37.553 38.487 0.002 0.000 1.016 29 N HN 0.095 nan 8.380 nan 0.000 0.552 30 I N 0.792 121.393 120.570 0.051 0.000 2.377 30 I HA 0.241 4.411 4.170 0.000 0.000 0.293 30 I C 0.920 176.913 176.117 -0.206 0.000 0.987 30 I CA -0.728 60.555 61.300 -0.029 0.000 1.185 30 I CB 1.234 39.201 38.000 -0.056 0.000 1.341 30 I HN 0.326 nan 8.210 nan 0.000 0.455 31 S N 8.269 123.606 115.700 -0.605 0.000 2.560 31 S HA 0.328 4.798 4.470 0.000 0.000 0.284 31 S C -2.416 171.850 174.600 -0.558 0.000 1.327 31 S CA -0.818 56.636 58.200 -1.243 0.000 1.055 31 S CB 0.416 62.755 63.200 -1.435 0.000 0.868 31 S HN 0.450 nan 8.310 nan 0.000 0.506 32 P HA 0.104 nan 4.420 nan 0.000 0.277 32 P C -0.151 177.020 177.300 -0.215 0.000 1.240 32 P CA -0.359 62.370 63.100 -0.619 0.000 0.798 32 P CB 0.371 31.419 31.700 -1.086 0.000 0.979 33 H N 3.326 122.294 119.070 -0.170 0.000 2.972 33 H HA 0.152 4.708 4.556 0.000 0.000 0.343 33 H C -1.117 174.163 175.328 -0.080 0.000 1.054 33 H CA 0.662 56.666 56.048 -0.073 0.000 1.412 33 H CB 0.098 29.826 29.762 -0.057 0.000 1.385 33 H HN 0.311 nan 8.280 nan 0.000 0.600 34 L N 3.617 124.480 121.223 -0.600 0.000 2.431 34 L HA 0.617 4.957 4.340 0.000 0.000 0.266 34 L C -0.804 175.786 176.870 -0.466 0.000 0.978 34 L CA -0.794 53.837 54.840 -0.348 0.000 0.822 34 L CB 2.070 44.136 42.059 0.012 0.000 1.310 34 L HN 0.748 nan 8.230 nan 0.000 0.409 35 A N 2.142 124.840 122.820 -0.203 0.000 2.520 35 A HA 0.859 5.179 4.320 0.000 0.000 0.298 35 A C -1.971 175.635 177.584 0.037 0.000 1.051 35 A CA -0.464 51.423 52.037 -0.251 0.000 0.690 35 A CB 1.265 20.146 19.000 -0.197 0.000 1.281 35 A HN 0.765 nan 8.150 nan 0.000 0.402 36 W N 0.587 121.768 121.300 -0.197 0.000 3.032 36 W HA 0.863 5.524 4.660 0.001 0.000 0.341 36 W C -1.091 175.355 176.519 -0.121 0.000 1.202 36 W CA -0.588 56.661 57.345 -0.160 0.000 1.132 36 W CB 1.082 30.416 29.460 -0.211 0.000 1.465 36 W HN 0.727 nan 8.180 nan 0.000 0.576 37 D N -0.318 120.181 120.400 0.165 0.000 2.599 37 D HA 0.240 4.880 4.640 0.000 0.000 0.252 37 D C -1.163 175.210 176.300 0.123 0.000 1.232 37 D CA -0.148 53.899 54.000 0.077 0.000 0.819 37 D CB 1.612 42.430 40.800 0.030 0.000 1.401 37 D HN 0.631 nan 8.370 nan 0.000 0.429 38 D N 1.055 121.512 120.400 0.096 0.000 2.760 38 D HA -0.139 4.501 4.640 0.000 0.000 0.244 38 D C -0.513 175.863 176.300 0.127 0.000 1.123 38 D CA 1.008 55.063 54.000 0.092 0.000 0.719 38 D CB -0.969 39.872 40.800 0.067 0.000 1.045 38 D HN 0.367 nan 8.370 nan 0.000 0.426 39 V N -0.700 119.318 119.914 0.175 0.000 2.834 39 V HA 0.816 4.936 4.120 0.000 0.000 0.301 39 V C -1.686 174.487 176.094 0.131 0.000 1.066 39 V CA -1.222 61.210 62.300 0.221 0.000 1.052 39 V CB 0.976 33.039 31.823 0.400 0.000 1.021 39 V HN 0.154 nan 8.190 nan 0.000 0.480 40 P HA 0.355 nan 4.420 nan 0.000 0.271 40 P C -0.202 177.118 177.300 0.033 0.000 1.218 40 P CA 0.019 63.147 63.100 0.048 0.000 0.780 40 P CB 0.422 32.136 31.700 0.023 0.000 0.901 41 A N 1.670 124.503 122.820 0.022 0.000 2.462 41 A HA 0.465 4.785 4.320 0.000 0.000 0.243 41 A C 1.420 179.001 177.584 -0.005 0.000 1.076 41 A CA 0.624 52.669 52.037 0.013 0.000 0.773 41 A CB -1.046 17.960 19.000 0.011 0.000 1.010 41 A HN 0.919 nan 8.150 nan 0.000 0.493 42 G N 1.378 110.171 108.800 -0.013 0.000 2.194 42 G HA2 -0.199 3.761 3.960 0.000 0.000 0.236 42 G HA3 -0.199 3.761 3.960 0.000 0.000 0.236 42 G C 0.465 175.330 174.900 -0.058 0.000 0.987 42 G CA 0.325 45.408 45.100 -0.028 0.000 0.635 42 G HN 1.189 nan 8.290 nan 0.000 0.520 43 T N 0.926 115.437 114.554 -0.072 0.000 2.867 43 T HA 0.376 4.726 4.350 0.000 0.000 0.297 43 T C 1.311 175.905 174.700 -0.177 0.000 0.989 43 T CA 0.861 62.860 62.100 -0.167 0.000 1.159 43 T CB 1.127 69.874 68.868 -0.202 0.000 0.928 43 T HN 0.381 nan 8.240 nan 0.000 0.538 44 K N 1.090 121.358 120.400 -0.221 0.000 2.412 44 K HA 0.200 4.521 4.320 0.000 0.000 0.202 44 K C 0.517 176.995 176.600 -0.202 0.000 1.102 44 K CA -0.069 56.119 56.287 -0.165 0.000 1.027 44 K CB 0.679 33.109 32.500 -0.116 0.000 0.931 44 K HN 0.713 nan 8.250 nan 0.000 0.557 45 S N -0.633 114.854 115.700 -0.355 0.000 2.636 45 S HA 0.564 5.034 4.470 0.000 0.000 0.266 45 S C -1.445 172.822 174.600 -0.555 0.000 1.147 45 S CA -1.033 56.988 58.200 -0.298 0.000 0.815 45 S CB 0.862 63.983 63.200 -0.132 0.000 1.119 45 S HN -0.021 nan 8.310 nan 0.000 0.470 46 F N -0.174 119.773 119.950 -0.005 0.000 2.577 46 F HA 0.789 5.316 4.527 -0.000 0.000 0.318 46 F C -0.430 175.314 175.800 -0.093 0.000 1.065 46 F CA -0.917 57.042 58.000 -0.068 0.000 0.929 46 F CB 2.291 41.228 39.000 -0.104 0.000 1.237 46 F HN 0.536 nan 8.300 nan 0.000 0.468 47 V N 2.739 122.699 119.914 0.077 0.000 2.604 47 V HA 0.641 4.761 4.120 0.000 0.000 0.305 47 V C -0.904 175.152 176.094 -0.064 0.000 1.043 47 V CA -0.781 61.519 62.300 0.001 0.000 0.888 47 V CB 2.093 33.914 31.823 -0.003 0.000 0.995 47 V HN 0.531 nan 8.190 nan 0.000 0.429 48 V N 3.998 123.808 119.914 -0.174 0.000 2.604 48 V HA 0.820 4.940 4.120 0.000 0.000 0.305 48 V C 0.049 176.000 176.094 -0.239 0.000 1.043 48 V CA -0.279 61.855 62.300 -0.277 0.000 0.888 48 V CB 2.296 33.855 31.823 -0.440 0.000 0.995 48 V HN 1.069 nan 8.190 nan 0.000 0.429 49 T N 0.406 114.921 114.554 -0.064 0.000 2.864 49 T HA 0.572 4.922 4.350 0.000 0.000 0.299 49 T C -0.981 173.853 174.700 0.223 0.000 1.166 49 T CA -0.754 61.412 62.100 0.109 0.000 1.007 49 T CB 1.726 70.797 68.868 0.338 0.000 1.219 49 T HN 0.783 nan 8.240 nan 0.000 0.506 50 C N 2.745 122.260 119.300 0.358 0.000 2.346 50 C HA 0.829 5.289 4.460 0.000 0.000 0.326 50 C C -1.537 173.665 174.990 0.354 0.000 1.224 50 C CA -0.526 58.560 59.018 0.113 0.000 1.408 50 C CB -0.802 26.981 27.740 0.072 0.000 2.089 50 C HN 0.907 nan 8.230 nan 0.000 0.456 51 Y N 4.322 124.629 120.300 0.012 0.000 2.477 51 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 51 Y C -0.778 175.055 175.900 -0.111 0.000 0.981 51 Y CA -0.414 57.631 58.100 -0.091 0.000 1.033 51 Y CB 1.358 39.560 38.460 -0.430 0.000 1.245 51 Y HN 0.723 nan 8.280 nan 0.000 0.455 52 D N 7.677 127.699 120.400 -0.631 0.000 2.460 52 D HA 0.339 4.979 4.640 0.000 0.000 0.232 52 D C -2.131 173.585 176.300 -0.974 0.000 1.079 52 D CA -2.658 50.944 54.000 -0.664 0.000 0.864 52 D CB 1.854 42.450 40.800 -0.340 0.000 1.048 52 D HN 0.356 nan 8.370 nan 0.000 0.523 53 P HA -0.002 nan 4.420 nan 0.000 0.233 53 P C 0.153 177.224 177.300 -0.382 0.000 1.167 53 P CA 0.505 63.305 63.100 -0.500 0.000 0.770 53 P CB 0.657 32.270 31.700 -0.145 0.000 0.837 54 D N -0.137 119.978 120.400 -0.476 0.000 2.349 54 D HA 0.125 4.765 4.640 0.000 0.000 0.214 54 D C 0.876 176.764 176.300 -0.686 0.000 1.063 54 D CA 0.062 53.717 54.000 -0.574 0.000 0.847 54 D CB 0.115 40.478 40.800 -0.728 0.000 0.933 54 D HN 0.099 nan 8.370 nan 0.000 0.513 55 A N 2.744 125.303 122.820 -0.435 0.000 2.520 55 A HA 0.222 4.542 4.320 0.000 0.000 0.245 55 A C -1.943 175.584 177.584 -0.096 0.000 1.072 55 A CA -0.747 51.200 52.037 -0.150 0.000 0.761 55 A CB 0.128 19.132 19.000 0.006 0.000 1.004 55 A HN -0.093 nan 8.150 nan 0.000 0.499 56 P HA 0.115 nan 4.420 nan 0.000 0.231 56 P C 0.418 177.739 177.300 0.035 0.000 1.811 56 P CA 0.133 63.224 63.100 -0.014 0.000 1.051 56 P CB -0.132 31.569 31.700 0.002 0.000 1.951 57 T N -3.751 110.834 114.554 0.053 0.000 2.975 57 T HA 0.360 4.711 4.350 0.000 0.000 0.261 57 T C 1.348 176.086 174.700 0.063 0.000 0.984 57 T CA 0.666 62.824 62.100 0.096 0.000 0.911 57 T CB -0.032 68.947 68.868 0.184 0.000 1.127 57 T HN 0.276 nan 8.240 nan 0.000 0.514 58 G N 1.648 110.468 108.800 0.034 0.000 2.232 58 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 58 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 58 G C 0.761 175.679 174.900 0.031 0.000 0.996 58 G CA 0.508 45.624 45.100 0.026 0.000 0.626 58 G HN 1.581 nan 8.290 nan 0.000 0.509 59 S N -0.594 115.132 115.700 0.044 0.000 3.082 59 S HA 0.587 5.057 4.470 0.000 0.000 0.253 59 S C 1.558 176.197 174.600 0.066 0.000 0.961 59 S CA 1.002 59.240 58.200 0.063 0.000 1.129 59 S CB 0.727 63.972 63.200 0.076 0.000 1.083 59 S HN 2.483 nan 8.310 nan 0.000 0.605 60 G N 1.436 110.226 108.800 -0.016 0.000 2.601 60 G HA2 -0.213 3.748 3.960 0.000 0.000 0.252 60 G HA3 -0.213 3.748 3.960 0.000 0.000 0.252 60 G C -0.656 174.188 174.900 -0.093 0.000 1.294 60 G CA 0.029 45.002 45.100 -0.213 0.000 0.912 60 G HN 0.932 nan 8.290 nan 0.000 0.574 61 W N -0.128 120.801 121.300 -0.618 0.000 3.405 61 W HA 0.527 5.187 4.660 -0.000 0.000 0.329 61 W C -1.609 174.723 176.519 -0.313 0.000 1.142 61 W CA -1.636 55.498 57.345 -0.352 0.000 1.235 61 W CB 1.089 30.368 29.460 -0.301 0.000 1.341 61 W HN 0.586 nan 8.180 nan 0.000 0.481 62 W N 5.763 126.997 121.300 -0.110 0.000 2.387 62 W HA 0.241 4.902 4.660 0.002 0.000 0.310 62 W C 1.549 178.070 176.519 0.003 0.000 1.181 62 W CA -0.220 57.190 57.345 0.108 0.000 1.333 62 W CB 0.602 30.080 29.460 0.029 0.000 1.286 62 W HN 0.372 nan 8.180 nan 0.000 0.455 63 H N 1.129 120.479 119.070 0.466 0.000 2.497 63 H HA -0.010 4.546 4.556 -0.000 0.000 0.282 63 H C -0.506 175.060 175.328 0.396 0.000 1.003 63 H CA 1.010 57.266 56.048 0.346 0.000 1.307 63 H CB 0.634 30.494 29.762 0.164 0.000 1.437 63 H HN 0.374 nan 8.280 nan 0.000 0.544 64 W N 0.532 122.056 121.300 0.374 0.000 3.953 64 W HA 0.367 5.027 4.660 -0.000 0.000 0.286 64 W C -2.219 174.479 176.519 0.299 0.000 1.256 64 W CA -0.935 56.619 57.345 0.348 0.000 1.244 64 W CB 0.540 30.301 29.460 0.502 0.000 1.262 64 W HN -0.379 nan 8.180 nan 0.000 0.522 65 V N 5.830 125.842 119.914 0.163 0.000 2.612 65 V HA 0.631 4.751 4.120 0.000 0.000 0.301 65 V C -0.974 175.023 176.094 -0.162 0.000 1.059 65 V CA -1.003 61.242 62.300 -0.090 0.000 0.886 65 V CB 1.577 33.332 31.823 -0.114 0.000 1.007 65 V HN 0.292 nan 8.190 nan 0.000 0.426 66 V N 5.463 125.214 119.914 -0.270 0.000 2.487 66 V HA 0.743 4.863 4.120 0.000 0.000 0.298 66 V C -0.213 175.836 176.094 -0.075 0.000 1.028 66 V CA -0.591 61.628 62.300 -0.135 0.000 0.860 66 V CB 1.970 33.671 31.823 -0.203 0.000 0.991 66 V HN 0.796 nan 8.190 nan 0.000 0.427 67 V N 1.724 121.634 119.914 -0.007 0.000 3.074 67 V HA 0.735 4.855 4.120 0.000 0.000 0.314 67 V C 0.180 176.293 176.094 0.032 0.000 1.117 67 V CA -0.904 61.390 62.300 -0.010 0.000 1.014 67 V CB 1.943 33.742 31.823 -0.039 0.000 1.057 67 V HN 0.789 nan 8.190 nan 0.000 0.438 68 N N -0.114 118.597 118.700 0.017 0.000 2.747 68 N HA -0.160 4.580 4.740 0.000 0.000 0.249 68 N C -0.358 175.204 175.510 0.086 0.000 1.107 68 N CA 1.033 54.100 53.050 0.029 0.000 0.707 68 N CB -1.577 36.920 38.487 0.016 0.000 1.054 68 N HN 0.802 nan 8.380 nan 0.000 0.555 69 L N 1.354 122.659 121.223 0.136 0.000 2.455 69 L HA 0.197 4.537 4.340 0.000 0.000 0.272 69 L C -1.318 175.698 176.870 0.243 0.000 1.174 69 L CA -1.106 53.863 54.840 0.214 0.000 0.869 69 L CB 0.249 42.480 42.059 0.287 0.000 1.130 69 L HN -0.063 nan 8.230 nan 0.000 0.474 70 P HA -0.025 nan 4.420 nan 0.000 0.271 70 P C 0.148 177.605 177.300 0.261 0.000 1.233 70 P CA -0.241 62.958 63.100 0.164 0.000 0.789 70 P CB 0.774 32.546 31.700 0.121 0.000 0.951 71 A N 2.055 124.964 122.820 0.148 0.000 2.024 71 A HA -0.204 4.116 4.320 0.000 0.000 0.220 71 A C 1.359 179.139 177.584 0.326 0.000 1.164 71 A CA 2.063 54.196 52.037 0.160 0.000 0.643 71 A CB -1.296 17.726 19.000 0.037 0.000 0.806 71 A HN 0.651 nan 8.150 nan 0.000 0.451 72 D N -1.094 119.438 120.400 0.219 0.000 2.328 72 D HA 0.033 4.673 4.640 0.000 0.000 0.226 72 D C 0.079 176.436 176.300 0.095 0.000 1.066 72 D CA 0.378 54.466 54.000 0.146 0.000 0.861 72 D CB -1.002 39.840 40.800 0.070 0.000 0.912 72 D HN 0.161 nan 8.370 nan 0.000 0.521 73 T N 0.952 115.616 114.554 0.184 0.000 2.901 73 T HA 0.251 4.601 4.350 0.000 0.000 0.301 73 T C 1.015 175.406 174.700 -0.515 0.000 1.012 73 T CA -0.361 61.693 62.100 -0.076 0.000 1.135 73 T CB 1.446 70.379 68.868 0.108 0.000 0.936 73 T HN 0.023 nan 8.240 nan 0.000 0.539 74 R N 1.299 121.279 120.500 -0.867 0.000 2.549 74 R HA 0.399 4.739 4.340 0.000 0.000 0.361 74 R C -0.567 174.741 176.300 -1.653 0.000 0.969 74 R CA -0.040 55.194 56.100 -1.442 0.000 1.158 74 R CB 0.618 30.491 30.300 -0.711 0.000 1.456 74 R HN 0.455 nan 8.270 nan 0.000 0.540 75 V N 0.811 119.926 119.914 -1.331 0.000 3.147 75 V HA 0.475 4.595 4.120 0.000 0.000 0.299 75 V C -1.863 173.886 176.094 -0.576 0.000 1.302 75 V CA -0.814 60.950 62.300 -0.893 0.000 1.015 75 V CB 2.958 34.509 31.823 -0.455 0.000 1.086 75 V HN 0.021 nan 8.190 nan 0.000 0.437 76 L N 6.081 127.071 121.223 -0.389 0.000 2.377 76 L HA 0.523 4.863 4.340 0.000 0.000 0.270 76 L C -2.558 174.260 176.870 -0.087 0.000 0.991 76 L CA -1.638 53.024 54.840 -0.296 0.000 0.851 76 L CB 2.161 44.090 42.059 -0.217 0.000 1.218 76 L HN 0.470 nan 8.230 nan 0.000 0.420 77 P HA -0.036 nan 4.420 nan 0.000 0.270 77 P C -0.588 176.834 177.300 0.203 0.000 1.223 77 P CA -0.263 62.948 63.100 0.185 0.000 0.785 77 P CB 0.500 32.311 31.700 0.185 0.000 0.923 78 Q N 1.273 121.184 119.800 0.185 0.000 2.304 78 Q HA 0.153 4.493 4.340 0.000 0.000 0.301 78 Q C 1.043 177.103 176.000 0.100 0.000 1.063 78 Q CA 1.267 57.140 55.803 0.116 0.000 0.947 78 Q CB -0.611 28.186 28.738 0.099 0.000 1.201 78 Q HN 0.823 nan 8.270 nan 0.000 0.389 79 G N 3.529 112.352 108.800 0.039 0.000 2.179 79 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 79 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 79 G C 0.166 175.133 174.900 0.111 0.000 0.977 79 G CA 0.274 45.391 45.100 0.027 0.000 0.641 79 G HN 0.775 nan 8.290 nan 0.000 0.533 80 F N 1.744 121.737 119.950 0.072 0.000 2.161 80 F HA 0.108 4.635 4.527 0.000 0.000 0.300 80 F C 2.258 178.207 175.800 0.249 0.000 1.089 80 F CA 2.602 60.715 58.000 0.189 0.000 1.282 80 F CB -0.151 39.029 39.000 0.301 0.000 1.010 80 F HN 0.188 nan 8.300 nan 0.000 0.485 81 G N -1.735 107.264 108.800 0.332 0.000 3.233 81 G HA2 0.095 4.055 3.960 0.000 0.000 0.227 81 G HA3 0.095 4.055 3.960 0.000 0.000 0.227 81 G C 0.734 175.653 174.900 0.032 0.000 1.175 81 G CA 0.494 45.718 45.100 0.207 0.000 0.781 81 G HN 0.323 nan 8.290 nan 0.000 0.542 82 S N -0.655 115.053 115.700 0.013 0.000 2.819 82 S HA 0.401 4.871 4.470 0.000 0.000 0.249 82 S C 1.461 176.074 174.600 0.022 0.000 1.030 82 S CA 0.254 58.469 58.200 0.025 0.000 1.052 82 S CB 0.827 64.027 63.200 -0.001 0.000 1.017 82 S HN 1.039 nan 8.310 nan 0.000 0.576 83 G N 1.717 110.519 108.800 0.003 0.000 2.143 83 G HA2 -0.232 3.729 3.960 0.000 0.000 0.249 83 G HA3 -0.232 3.729 3.960 0.000 0.000 0.249 83 G C 0.547 175.439 174.900 -0.014 0.000 0.981 83 G CA 0.369 45.464 45.100 -0.010 0.000 0.665 83 G HN 0.504 nan 8.290 nan 0.000 0.528 84 L N -0.592 120.626 121.223 -0.008 0.000 2.529 84 L HA 0.299 4.639 4.340 0.000 0.000 0.223 84 L C 0.695 177.572 176.870 0.011 0.000 1.113 84 L CA 0.379 55.224 54.840 0.008 0.000 0.861 84 L CB 0.272 42.347 42.059 0.027 0.000 1.012 84 L HN 0.154 nan 8.230 nan 0.000 0.461 85 V N -0.381 119.519 119.914 -0.024 0.000 2.680 85 V HA 0.616 4.736 4.120 0.000 0.000 0.309 85 V C 0.429 176.466 176.094 -0.095 0.000 1.052 85 V CA -0.999 61.293 62.300 -0.012 0.000 0.908 85 V CB 1.721 33.604 31.823 0.100 0.000 1.001 85 V HN 0.125 nan 8.190 nan 0.000 0.431 89 D N 0.095 120.541 120.400 0.076 0.000 2.493 89 D HA 0.367 5.007 4.640 0.000 0.000 0.240 89 D C 1.404 177.743 176.300 0.064 0.000 1.142 89 D CA 2.230 56.265 54.000 0.059 0.000 0.872 89 D CB 0.162 40.989 40.800 0.045 0.000 1.173 89 D HN 0.802 nan 8.370 nan 0.000 0.467 90 G N 2.014 110.847 108.800 0.055 0.000 2.205 90 G HA2 -0.250 3.710 3.960 0.000 0.000 0.261 90 G HA3 -0.250 3.710 3.960 0.000 0.000 0.261 90 G C 0.367 175.306 174.900 0.066 0.000 0.980 90 G CA 0.251 45.380 45.100 0.050 0.000 0.632 90 G HN 0.633 nan 8.290 nan 0.000 0.533 91 V N 1.640 121.612 119.914 0.097 0.000 2.686 91 V HA 0.624 4.744 4.120 0.000 0.000 0.295 91 V C 0.766 176.926 176.094 0.110 0.000 1.055 91 V CA 0.027 62.406 62.300 0.132 0.000 1.050 91 V CB 1.590 33.548 31.823 0.225 0.000 0.984 91 V HN 0.337 nan 8.190 nan 0.000 0.482 92 L N 4.287 125.572 121.223 0.103 0.000 2.408 92 L HA 0.505 4.845 4.340 0.000 0.000 0.268 92 L C -0.472 176.461 176.870 0.105 0.000 0.986 92 L CA -0.544 54.346 54.840 0.084 0.000 0.820 92 L CB 2.318 44.406 42.059 0.047 0.000 1.303 92 L HN 0.592 nan 8.230 nan 0.000 0.411 93 Q N 2.151 122.024 119.800 0.122 0.000 2.340 93 Q HA 0.361 4.701 4.340 0.000 0.000 0.259 93 Q C -0.205 175.862 176.000 0.112 0.000 0.964 93 Q CA -0.484 55.414 55.803 0.159 0.000 0.900 93 Q CB 2.094 30.985 28.738 0.255 0.000 1.228 93 Q HN 0.696 nan 8.270 nan 0.000 0.449 94 T N -0.593 114.004 114.554 0.072 0.000 2.880 94 T HA 0.406 4.757 4.350 0.000 0.000 0.279 94 T C 0.196 174.923 174.700 0.046 0.000 0.990 94 T CA -0.966 61.152 62.100 0.031 0.000 0.938 94 T CB 1.123 69.973 68.868 -0.031 0.000 1.206 94 T HN 0.473 nan 8.240 nan 0.000 0.573 95 R N 0.883 121.386 120.500 0.005 0.000 2.389 95 R HA 0.387 4.728 4.340 0.000 0.000 0.295 95 R C 0.476 176.781 176.300 0.008 0.000 1.075 95 R CA -0.264 55.846 56.100 0.017 0.000 1.005 95 R CB 0.299 30.591 30.300 -0.012 0.000 0.987 95 R HN 0.964 nan 8.270 nan 0.000 0.452 96 T N -0.580 114.014 114.554 0.067 0.000 2.910 96 T HA 0.164 4.514 4.350 0.000 0.000 0.279 96 T C 0.633 175.301 174.700 -0.054 0.000 0.989 96 T CA -0.888 61.256 62.100 0.073 0.000 0.968 96 T CB 1.118 70.097 68.868 0.185 0.000 1.135 96 T HN 0.462 nan 8.240 nan 0.000 0.562 97 D N -0.556 119.677 120.400 -0.279 0.000 2.378 97 D HA 0.024 4.664 4.640 0.000 0.000 0.222 97 D C 0.840 176.896 176.300 -0.406 0.000 0.980 97 D CA 0.461 54.044 54.000 -0.696 0.000 0.907 97 D CB -0.222 39.495 40.800 -1.804 0.000 0.899 97 D HN 0.467 nan 8.370 nan 0.000 0.527 98 F N 0.646 120.512 119.950 -0.139 0.000 2.811 98 F HA 0.220 4.747 4.527 0.000 0.000 0.301 98 F C 1.589 177.420 175.800 0.052 0.000 1.151 98 F CA 0.113 58.187 58.000 0.123 0.000 1.412 98 F CB -0.092 39.001 39.000 0.155 0.000 1.113 98 F HN 0.033 nan 8.300 nan 0.000 0.579 99 G N 1.744 110.567 108.800 0.039 0.000 2.176 99 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 99 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 99 G C 0.173 175.067 174.900 -0.010 0.000 1.024 99 G CA 0.576 45.660 45.100 -0.026 0.000 0.755 99 G HN 0.604 nan 8.290 nan 0.000 0.507 100 K N -2.124 118.309 120.400 0.055 0.000 2.556 100 K HA 0.787 5.108 4.320 0.000 0.000 0.289 100 K C -0.227 176.450 176.600 0.127 0.000 1.040 100 K CA -0.464 55.869 56.287 0.077 0.000 0.894 100 K CB 0.655 33.207 32.500 0.087 0.000 1.547 100 K HN 0.559 nan 8.250 nan 0.000 0.417 101 T N -2.221 112.415 114.554 0.137 0.000 2.945 101 T HA 0.758 5.108 4.350 0.000 0.000 0.286 101 T C 0.532 175.377 174.700 0.240 0.000 1.025 101 T CA 0.047 62.254 62.100 0.178 0.000 1.039 101 T CB 1.135 70.087 68.868 0.139 0.000 1.068 101 T HN 1.387 nan 8.240 nan 0.000 0.497 102 G N 0.161 109.172 108.800 0.352 0.000 2.661 102 G HA2 0.011 3.971 3.960 0.000 0.000 0.685 102 G HA3 0.011 3.971 3.960 0.000 0.000 0.685 102 G C -1.124 174.004 174.900 0.379 0.000 1.298 102 G CA -0.628 44.705 45.100 0.388 0.000 0.855 102 G HN 1.231 nan 8.290 nan 0.000 0.560 103 Y N 1.653 121.891 120.300 -0.102 0.000 2.319 103 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 103 Y C 0.062 175.963 175.900 0.002 0.000 1.133 103 Y CA 0.140 58.056 58.100 -0.306 0.000 1.265 103 Y CB 1.039 38.931 38.460 -0.948 0.000 1.218 103 Y HN 0.516 nan 8.280 nan 0.000 0.508 104 D N 4.231 124.356 120.400 -0.459 0.000 2.787 104 D HA 0.288 4.928 4.640 0.000 0.000 0.246 104 D C -0.151 175.718 176.300 -0.718 0.000 1.150 104 D CA -0.391 53.388 54.000 -0.369 0.000 0.864 104 D CB 1.963 42.620 40.800 -0.240 0.000 1.481 104 D HN 0.871 nan 8.370 nan 0.000 0.509 105 G N 0.371 108.865 108.800 -0.511 0.000 2.553 105 G HA2 0.483 4.443 3.960 0.000 0.000 0.278 105 G HA3 0.483 4.443 3.960 0.000 0.000 0.278 105 G C 0.006 174.630 174.900 -0.460 0.000 1.349 105 G CA -0.432 44.384 45.100 -0.474 0.000 1.037 105 G HN 0.526 nan 8.290 nan 0.000 0.508 106 A N -1.404 120.972 122.820 -0.740 0.000 2.498 106 A HA 0.533 4.853 4.320 0.000 0.000 0.239 106 A C 0.653 177.854 177.584 -0.639 0.000 1.068 106 A CA 0.785 52.271 52.037 -0.918 0.000 0.766 106 A CB 0.195 18.290 19.000 -1.509 0.000 1.003 106 A HN 2.100 nan 8.150 nan 0.000 0.497 107 A N 3.530 126.076 122.820 -0.456 0.000 3.411 107 A HA 0.543 4.863 4.320 0.000 0.000 0.238 107 A C -2.476 175.003 177.584 -0.176 0.000 1.140 107 A CA -0.726 51.006 52.037 -0.509 0.000 0.980 107 A CB 0.073 18.954 19.000 -0.198 0.000 1.371 107 A HN 0.677 nan 8.150 nan 0.000 0.700 108 P HA 0.430 nan 4.420 nan 0.000 0.274 108 P C -2.824 174.491 177.300 0.025 0.000 1.256 108 P CA -1.207 61.785 63.100 -0.180 0.000 0.795 108 P CB -0.272 31.127 31.700 -0.502 0.000 1.038 109 P HA 0.004 nan 4.420 nan 0.000 0.264 109 P C 0.107 177.437 177.300 0.051 0.000 1.183 109 P CA 0.238 63.362 63.100 0.040 0.000 0.763 109 P CB 0.152 31.878 31.700 0.043 0.000 0.807 110 K N 2.791 123.219 120.400 0.047 0.000 2.504 110 K HA 0.039 4.359 4.320 0.000 0.000 0.278 110 K C 1.194 177.794 176.600 -0.001 0.000 1.025 110 K CA 1.114 57.409 56.287 0.013 0.000 1.093 110 K CB -0.890 31.588 32.500 -0.036 0.000 0.873 110 K HN 0.776 nan 8.250 nan 0.000 0.483 111 G N 2.726 111.517 108.800 -0.015 0.000 2.205 111 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 111 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 111 G C -0.246 174.634 174.900 -0.032 0.000 0.980 111 G CA 0.423 45.504 45.100 -0.032 0.000 0.632 111 G HN 0.700 nan 8.290 nan 0.000 0.533 112 E N 0.512 120.694 120.200 -0.030 0.000 2.313 112 E HA 0.524 4.874 4.350 0.000 0.000 0.272 112 E C -0.485 176.085 176.600 -0.049 0.000 1.038 112 E CA -0.069 56.329 56.400 -0.003 0.000 0.863 112 E CB 1.025 30.755 29.700 0.050 0.000 1.060 112 E HN 0.100 nan 8.360 nan 0.000 0.402 113 T N 2.422 117.008 114.554 0.052 0.000 2.791 113 T HA 0.305 4.655 4.350 0.000 0.000 0.288 113 T C -0.738 174.101 174.700 0.230 0.000 0.999 113 T CA -0.540 61.598 62.100 0.063 0.000 0.952 113 T CB 0.404 69.291 68.868 0.031 0.000 0.938 113 T HN 0.346 nan 8.240 nan 0.000 0.444 114 H N 1.280 120.366 119.070 0.028 0.000 2.710 114 H HA 0.526 5.082 4.556 0.000 0.000 0.361 114 H C 0.041 175.253 175.328 -0.194 0.000 1.175 114 H CA -1.360 54.601 56.048 -0.144 0.000 1.206 114 H CB 1.835 31.392 29.762 -0.342 0.000 1.750 114 H HN 0.251 nan 8.280 nan 0.000 0.553 115 R N 1.194 121.584 120.500 -0.184 0.000 2.308 115 R HA 0.188 4.528 4.340 0.000 0.000 0.305 115 R C -1.252 174.769 176.300 -0.466 0.000 1.053 115 R CA -0.279 55.724 56.100 -0.161 0.000 0.957 115 R CB 0.579 30.819 30.300 -0.101 0.000 1.022 115 R HN 0.470 nan 8.270 nan 0.000 0.461 116 Y N 3.289 123.613 120.300 0.040 0.000 2.464 116 Y HA 0.348 4.899 4.550 0.001 0.000 0.326 116 Y C 0.026 175.914 175.900 -0.021 0.000 0.969 116 Y CA -0.599 57.467 58.100 -0.057 0.000 1.270 116 Y CB 0.811 39.239 38.460 -0.053 0.000 1.103 116 Y HN 0.338 nan 8.280 nan 0.000 0.491 117 I N 4.371 124.927 120.570 -0.024 0.000 2.315 117 I HA 0.247 4.417 4.170 0.000 0.000 0.291 117 I C -0.841 175.254 176.117 -0.038 0.000 1.006 117 I CA -0.464 60.873 61.300 0.061 0.000 1.265 117 I CB 0.633 38.681 38.000 0.078 0.000 1.387 117 I HN 0.360 nan 8.210 nan 0.000 0.475 118 F N 4.178 124.225 119.950 0.161 0.000 2.404 118 F HA 0.418 4.945 4.527 0.000 0.000 0.354 118 F C 0.541 176.365 175.800 0.042 0.000 1.122 118 F CA -0.278 57.813 58.000 0.151 0.000 1.080 118 F CB 1.596 40.683 39.000 0.146 0.000 1.131 118 F HN 0.306 nan 8.300 nan 0.000 0.471 119 T N 3.157 117.772 114.554 0.101 0.000 2.876 119 T HA 0.531 4.881 4.350 0.000 0.000 0.289 119 T C -1.213 173.318 174.700 -0.282 0.000 1.014 119 T CA -0.698 61.333 62.100 -0.115 0.000 0.986 119 T CB 2.164 70.923 68.868 -0.181 0.000 1.021 119 T HN 0.370 nan 8.240 nan 0.000 0.458 120 V N 4.095 123.747 119.914 -0.436 0.000 2.495 120 V HA 0.503 4.623 4.120 0.000 0.000 0.298 120 V C -1.198 174.578 176.094 -0.530 0.000 1.031 120 V CA -0.546 61.406 62.300 -0.580 0.000 0.871 120 V CB 1.150 32.385 31.823 -0.981 0.000 0.988 120 V HN 0.900 nan 8.190 nan 0.000 0.432 121 H N 5.164 124.130 119.070 -0.174 0.000 2.466 121 H HA 0.640 5.196 4.556 -0.000 0.000 0.338 121 H C -0.001 175.311 175.328 -0.027 0.000 1.091 121 H CA -0.127 55.869 56.048 -0.086 0.000 1.207 121 H CB 2.081 31.796 29.762 -0.079 0.000 1.466 121 H HN 0.834 nan 8.280 nan 0.000 0.493 122 A N 5.125 127.986 122.820 0.070 0.000 2.276 122 A HA 0.475 4.795 4.320 0.000 0.000 0.300 122 A C -0.017 177.475 177.584 -0.154 0.000 1.235 122 A CA -0.566 51.388 52.037 -0.137 0.000 0.867 122 A CB 0.190 19.156 19.000 -0.057 0.000 1.137 122 A HN 0.580 nan 8.150 nan 0.000 0.527 123 L N 1.626 122.704 121.223 -0.241 0.000 2.352 123 L HA 0.389 4.729 4.340 0.000 0.000 0.269 123 L C 0.482 177.264 176.870 -0.146 0.000 1.034 123 L CA -0.791 53.963 54.840 -0.143 0.000 0.806 123 L CB 1.626 43.603 42.059 -0.137 0.000 1.244 123 L HN 0.884 nan 8.230 nan 0.000 0.447 124 D N 0.356 120.721 120.400 -0.059 0.000 2.342 124 D HA 0.145 4.785 4.640 0.000 0.000 0.221 124 D C 0.015 176.279 176.300 -0.060 0.000 1.101 124 D CA 0.180 54.154 54.000 -0.044 0.000 0.837 124 D CB 0.565 41.371 40.800 0.010 0.000 0.938 124 D HN 0.298 nan 8.370 nan 0.000 0.508 125 I N -0.196 120.293 120.570 -0.135 0.000 2.647 125 I HA 0.172 4.342 4.170 0.000 0.000 0.295 125 I C 0.940 176.950 176.117 -0.178 0.000 1.078 125 I CA -0.799 60.388 61.300 -0.189 0.000 1.048 125 I CB 2.627 40.392 38.000 -0.391 0.000 1.239 125 I HN -0.209 nan 8.210 nan 0.000 0.421 126 E N 5.534 125.654 120.200 -0.133 0.000 2.106 126 E HA -0.030 4.320 4.350 0.000 0.000 0.192 126 E C -0.063 176.479 176.600 -0.096 0.000 0.984 126 E CA 0.992 57.332 56.400 -0.099 0.000 0.806 126 E CB 0.446 30.107 29.700 -0.066 0.000 0.750 126 E HN 0.511 nan 8.360 nan 0.000 0.458 127 R N 0.458 120.888 120.500 -0.117 0.000 2.604 127 R HA 0.388 4.728 4.340 0.000 0.000 0.281 127 R C -0.756 175.456 176.300 -0.146 0.000 1.020 127 R CA -0.591 55.449 56.100 -0.100 0.000 0.899 127 R CB 1.874 32.135 30.300 -0.066 0.000 1.205 127 R HN 0.110 nan 8.270 nan 0.000 0.450 128 I N -1.568 118.923 120.570 -0.132 0.000 2.440 128 I HA 0.382 4.552 4.170 0.000 0.000 0.294 128 I C -0.116 175.950 176.117 -0.086 0.000 0.995 128 I CA -0.464 60.749 61.300 -0.144 0.000 1.306 128 I CB 1.397 39.318 38.000 -0.132 0.000 1.407 128 I HN 0.474 nan 8.210 nan 0.000 0.501 129 D N 5.966 126.323 120.400 -0.072 0.000 2.608 129 D HA 0.303 4.944 4.640 0.000 0.000 0.224 129 D C -0.387 175.900 176.300 -0.021 0.000 1.123 129 D CA -0.059 53.917 54.000 -0.040 0.000 1.030 129 D CB -0.012 40.769 40.800 -0.032 0.000 1.093 129 D HN 0.549 nan 8.370 nan 0.000 0.497 130 V N -0.186 119.714 119.914 -0.024 0.000 3.102 130 V HA 0.764 4.884 4.120 0.000 0.000 0.312 130 V C -0.384 175.703 176.094 -0.013 0.000 1.135 130 V CA -1.073 61.217 62.300 -0.017 0.000 1.022 130 V CB 2.114 33.922 31.823 -0.027 0.000 1.056 130 V HN 0.230 nan 8.190 nan 0.000 0.436 131 D N 0.143 120.538 120.400 -0.009 0.000 2.592 131 D HA 0.309 4.950 4.640 0.000 0.000 0.259 131 D C 0.844 177.143 176.300 -0.001 0.000 1.144 131 D CA -0.065 53.933 54.000 -0.003 0.000 1.080 131 D CB 0.808 41.607 40.800 -0.001 0.000 1.225 131 D HN 0.795 nan 8.370 nan 0.000 0.619 132 E N -1.062 119.142 120.200 0.008 0.000 2.409 132 E HA -0.052 4.298 4.350 0.000 0.000 0.198 132 E C 1.444 178.048 176.600 0.007 0.000 1.024 132 E CA 0.813 57.222 56.400 0.015 0.000 0.861 132 E CB -0.579 29.137 29.700 0.028 0.000 0.788 132 E HN 0.532 nan 8.360 nan 0.000 0.521 133 G N 1.128 109.927 108.800 -0.002 0.000 2.985 133 G HA2 0.211 4.171 3.960 0.000 0.000 0.209 133 G HA3 0.211 4.171 3.960 0.000 0.000 0.209 133 G C 0.596 175.482 174.900 -0.024 0.000 1.165 133 G CA 0.087 45.182 45.100 -0.009 0.000 0.776 133 G HN 0.401 nan 8.290 nan 0.000 0.541 134 A N 1.116 123.918 122.820 -0.031 0.000 2.520 134 A HA 0.514 4.834 4.320 0.000 0.000 0.245 134 A C 1.096 178.629 177.584 -0.085 0.000 1.072 134 A CA 0.283 52.289 52.037 -0.050 0.000 0.761 134 A CB 0.144 19.113 19.000 -0.052 0.000 1.004 134 A HN 0.756 nan 8.150 nan 0.000 0.499 135 S N 2.187 117.827 115.700 -0.100 0.000 2.608 135 S HA 0.404 4.874 4.470 0.000 0.000 0.261 135 S C 1.409 175.828 174.600 -0.302 0.000 1.314 135 S CA -0.122 57.988 58.200 -0.149 0.000 0.992 135 S CB 0.950 64.088 63.200 -0.104 0.000 0.935 135 S HN 1.287 nan 8.310 nan 0.000 0.564 136 G N 0.539 109.027 108.800 -0.521 0.000 2.422 136 G HA2 0.219 4.179 3.960 0.000 0.000 0.218 136 G HA3 0.219 4.179 3.960 0.000 0.000 0.218 136 G C 0.741 175.066 174.900 -0.957 0.000 1.146 136 G CA 0.513 44.848 45.100 -1.276 0.000 0.769 136 G HN 1.198 nan 8.290 nan 0.000 0.547 140 G N 0.184 108.861 108.800 -0.205 0.000 2.442 140 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 140 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 140 G C 1.329 176.255 174.900 0.042 0.000 1.141 140 G CA 1.590 46.621 45.100 -0.116 0.000 0.763 140 G HN 0.482 nan 8.290 nan 0.000 0.554 141 F N 2.276 122.206 119.950 -0.033 0.000 2.095 141 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 141 F C 2.348 178.266 175.800 0.197 0.000 1.104 141 F CA 1.707 59.758 58.000 0.085 0.000 1.232 141 F CB -0.432 38.610 39.000 0.069 0.000 0.987 141 F HN 0.087 nan 8.300 nan 0.000 0.475 142 N N 0.414 119.074 118.700 -0.066 0.000 2.142 142 N HA -0.143 4.597 4.740 0.000 0.000 0.186 142 N C 2.084 177.598 175.510 0.008 0.000 1.023 142 N CA 1.698 54.699 53.050 -0.082 0.000 0.852 142 N CB -0.496 37.963 38.487 -0.047 0.000 0.998 142 N HN 0.253 nan 8.380 nan 0.000 0.424 143 V N 1.199 121.062 119.914 -0.085 0.000 2.332 143 V HA -0.253 3.867 4.120 0.000 0.000 0.248 143 V C 2.268 178.250 176.094 -0.186 0.000 1.055 143 V CA 1.835 64.025 62.300 -0.183 0.000 1.038 143 V CB -0.766 30.814 31.823 -0.405 0.000 0.651 143 V HN 0.380 nan 8.190 nan 0.000 0.450 144 H N -0.397 118.508 119.070 -0.275 0.000 2.353 144 H HA -0.198 4.358 4.556 0.000 0.000 0.298 144 H C 1.787 176.759 175.328 -0.594 0.000 1.103 144 H CA 2.207 58.000 56.048 -0.425 0.000 1.293 144 H CB -0.239 29.224 29.762 -0.498 0.000 1.372 144 H HN 0.460 nan 8.280 nan 0.000 0.501 145 F N -1.851 117.936 119.950 -0.272 0.000 2.789 145 F HA 0.096 4.623 4.527 0.001 0.000 0.300 145 F C 1.321 176.747 175.800 -0.623 0.000 1.132 145 F CA 0.612 58.333 58.000 -0.465 0.000 1.404 145 F CB 0.308 38.993 39.000 -0.525 0.000 1.114 145 F HN 0.320 nan 8.300 nan 0.000 0.584 146 H N -2.823 116.181 119.070 -0.109 0.000 3.058 146 H HA 0.187 4.743 4.556 0.000 0.000 0.266 146 H C 0.780 176.027 175.328 -0.134 0.000 1.135 146 H CA -0.105 55.879 56.048 -0.106 0.000 1.174 146 H CB 0.527 30.227 29.762 -0.103 0.000 1.581 146 H HN -0.109 nan 8.280 nan 0.000 0.553 147 S N 0.791 116.437 115.700 -0.091 0.000 2.531 147 S HA 0.087 4.558 4.470 0.000 0.000 0.279 147 S C 1.145 175.702 174.600 -0.071 0.000 1.305 147 S CA -0.302 57.851 58.200 -0.079 0.000 1.058 147 S CB 0.371 63.511 63.200 -0.101 0.000 0.899 147 S HN 0.394 nan 8.310 nan 0.000 0.493 148 L N 3.785 124.982 121.223 -0.044 0.000 2.408 148 L HA 0.468 4.808 4.340 0.000 0.000 0.215 148 L C 0.832 177.691 176.870 -0.017 0.000 1.081 148 L CA 0.324 55.141 54.840 -0.037 0.000 0.840 148 L CB -0.090 41.946 42.059 -0.038 0.000 1.002 148 L HN 0.759 nan 8.230 nan 0.000 0.468 149 A N -0.833 121.990 122.820 0.004 0.000 2.567 149 A HA 0.623 4.943 4.320 0.000 0.000 0.291 149 A C -1.064 176.538 177.584 0.030 0.000 1.048 149 A CA -0.062 51.985 52.037 0.017 0.000 0.661 149 A CB 1.169 20.182 19.000 0.021 0.000 1.288 149 A HN -0.010 nan 8.150 nan 0.000 0.424 150 S N -0.443 115.257 115.700 -0.001 0.000 2.607 150 S HA 0.991 5.461 4.470 0.000 0.000 0.273 150 S C -0.584 173.959 174.600 -0.095 0.000 1.148 150 S CA -0.069 58.075 58.200 -0.092 0.000 0.833 150 S CB 1.634 64.767 63.200 -0.110 0.000 1.130 150 S HN 2.577 nan 8.310 nan 0.000 0.470 151 A N 0.919 123.646 122.820 -0.155 0.000 2.520 151 A HA 0.930 5.251 4.320 0.000 0.000 0.298 151 A C -0.374 177.154 177.584 -0.094 0.000 1.051 151 A CA -0.315 51.671 52.037 -0.085 0.000 0.690 151 A CB 1.442 20.412 19.000 -0.049 0.000 1.281 151 A HN 2.089 nan 8.150 nan 0.000 0.402 152 S N 0.472 116.158 115.700 -0.025 0.000 2.651 152 S HA 0.883 5.353 4.470 0.000 0.000 0.279 152 S C -0.999 173.642 174.600 0.069 0.000 1.148 152 S CA -0.638 57.574 58.200 0.020 0.000 0.837 152 S CB 1.278 64.495 63.200 0.029 0.000 1.138 152 S HN 0.761 nan 8.310 nan 0.000 0.478 153 I N 1.174 121.824 120.570 0.133 0.000 2.533 153 I HA 0.420 4.590 4.170 0.000 0.000 0.290 153 I C -0.864 175.396 176.117 0.238 0.000 1.056 153 I CA -0.420 60.968 61.300 0.147 0.000 1.057 153 I CB 2.623 40.690 38.000 0.111 0.000 1.240 153 I HN 0.671 nan 8.210 nan 0.000 0.423 154 T N 5.098 119.766 114.554 0.189 0.000 2.779 154 T HA 0.739 5.089 4.350 0.000 0.000 0.280 154 T C -0.090 174.746 174.700 0.227 0.000 0.987 154 T CA -0.449 61.781 62.100 0.218 0.000 0.966 154 T CB 1.723 70.672 68.868 0.136 0.000 0.933 154 T HN 0.667 nan 8.240 nan 0.000 0.442 158 S N 0.000 115.269 115.700 -0.719 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 57.525 58.200 -1.125 0.000 1.107 158 S CB 0.000 62.736 63.200 -0.773 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517