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 3hzn_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXDIVSVALQ RYSTKAFDPS KKLTAEEADK IKTLLQYSPS STNSQPWHFI DATA SEQUENCE VASTEEGKAR VAKSAAGNYT FNERKXLDAS HVVVFCAKTA XDDAWLERVV DATA SEQUENCE DQEDADGRFA TPEAKAANDK GRRFFADXHR VSLKDDHQWX AKQVYLNVGN DATA SEQUENCE FLLGVAAXGL DAVPIEGFDA EVLDAEFGLK EKGYTSLVVV PVGHHSVEDF DATA SEQUENCE NAGLPKSRLP LETTLTEV 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 0.000 177.579 177.584 -0.008 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 I N 2.619 123.184 120.570 -0.009 0.000 2.876 3 I HA -0.009 4.162 4.170 0.002 0.000 0.264 3 I C 1.734 177.846 176.117 -0.007 0.000 1.204 3 I CA 0.952 62.246 61.300 -0.011 0.000 1.485 3 I CB 0.364 38.358 38.000 -0.011 0.000 1.103 3 I HN 0.346 nan 8.210 nan 0.000 0.446 4 V N 0.011 119.922 119.914 -0.004 0.000 2.358 4 V HA -0.232 3.889 4.120 0.002 0.000 0.246 4 V C 2.495 178.589 176.094 -0.001 0.000 1.047 4 V CA 2.041 64.341 62.300 -0.001 0.000 1.035 4 V CB -0.902 30.921 31.823 0.000 0.000 0.658 4 V HN 0.434 nan 8.190 nan 0.000 0.452 5 S N 0.080 115.779 115.700 -0.002 0.000 2.382 5 S HA -0.165 4.306 4.470 0.002 0.000 0.228 5 S C 2.028 176.628 174.600 0.001 0.000 1.027 5 S CA 1.432 59.632 58.200 -0.001 0.000 0.991 5 S CB -0.297 62.902 63.200 -0.002 0.000 0.823 5 S HN 0.403 nan 8.310 nan 0.000 0.469 6 V N 2.119 122.031 119.914 -0.003 0.000 2.343 6 V HA -0.211 3.910 4.120 0.002 0.000 0.247 6 V C 2.691 178.783 176.094 -0.002 0.000 1.051 6 V CA 1.742 64.038 62.300 -0.006 0.000 1.036 6 V CB -1.239 30.573 31.823 -0.018 0.000 0.654 6 V HN 0.569 nan 8.190 nan 0.000 0.451 7 A N -0.531 122.288 122.820 -0.002 0.000 1.969 7 A HA -0.060 4.261 4.320 0.002 0.000 0.218 7 A C 2.143 179.734 177.584 0.012 0.000 1.169 7 A CA 1.452 53.490 52.037 0.003 0.000 0.635 7 A CB -0.405 18.596 19.000 0.002 0.000 0.810 7 A HN 0.531 nan 8.150 nan 0.000 0.445 8 L N -1.087 120.142 121.223 0.010 0.000 2.341 8 L HA -0.053 4.288 4.340 0.002 0.000 0.214 8 L C 2.377 179.258 176.870 0.018 0.000 1.115 8 L CA 0.489 55.336 54.840 0.011 0.000 0.820 8 L CB -0.162 41.898 42.059 0.003 0.000 0.944 8 L HN 0.297 nan 8.230 nan 0.000 0.452 9 Q N 0.473 120.288 119.800 0.025 0.000 2.376 9 Q HA 0.050 4.391 4.340 0.002 0.000 0.206 9 Q C 0.750 176.813 176.000 0.105 0.000 0.921 9 Q CA 0.223 56.051 55.803 0.043 0.000 0.911 9 Q CB 0.155 28.912 28.738 0.032 0.000 1.032 9 Q HN 0.551 nan 8.270 nan 0.000 0.510 10 R N 0.245 120.793 120.500 0.079 0.000 2.707 10 R HA 0.327 4.668 4.340 0.002 0.000 0.270 10 R C -0.374 176.026 176.300 0.166 0.000 1.083 10 R CA -0.303 55.843 56.100 0.075 0.000 1.182 10 R CB 0.256 30.547 30.300 -0.015 0.000 1.084 10 R HN -0.043 nan 8.270 nan 0.000 0.528 11 Y N -3.192 117.084 120.300 -0.040 0.000 2.779 11 Y HA 0.365 4.916 4.550 0.002 0.000 0.340 11 Y C -1.540 174.346 175.900 -0.023 0.000 1.252 11 Y CA -1.367 56.711 58.100 -0.036 0.000 1.072 11 Y CB 0.833 39.255 38.460 -0.064 0.000 1.343 11 Y HN 0.577 nan 8.280 nan 0.000 0.450 12 S N 1.804 117.495 115.700 -0.014 0.000 2.414 12 S HA 0.247 4.718 4.470 0.002 0.000 0.290 12 S C -0.319 174.236 174.600 -0.074 0.000 1.160 12 S CA -0.321 57.845 58.200 -0.056 0.000 1.069 12 S CB 0.047 63.298 63.200 0.085 0.000 1.012 12 S HN 0.581 nan 8.310 nan 0.000 0.510 13 T N 4.681 119.026 114.554 -0.347 0.000 2.870 13 T HA 0.136 4.487 4.350 0.002 0.000 0.300 13 T C 1.148 175.739 174.700 -0.181 0.000 0.989 13 T CA -0.322 61.586 62.100 -0.320 0.000 1.139 13 T CB 0.503 68.935 68.868 -0.726 0.000 0.920 13 T HN 0.373 nan 8.240 nan 0.000 0.537 14 K N 1.290 121.660 120.400 -0.050 0.000 2.335 14 K HA 0.363 4.684 4.320 0.002 0.000 0.195 14 K C 0.525 177.168 176.600 0.071 0.000 1.058 14 K CA 0.166 56.500 56.287 0.078 0.000 0.988 14 K CB 0.675 33.269 32.500 0.157 0.000 0.880 14 K HN 0.587 nan 8.250 nan 0.000 0.513 15 A N 1.091 123.882 122.820 -0.050 0.000 2.353 15 A HA 0.694 5.015 4.320 0.002 0.000 0.299 15 A C -1.188 176.341 177.584 -0.092 0.000 1.089 15 A CA -0.601 51.462 52.037 0.043 0.000 0.736 15 A CB 0.487 19.547 19.000 0.100 0.000 1.195 15 A HN 0.029 nan 8.150 nan 0.000 0.447 16 F N 1.221 121.238 119.950 0.112 0.000 2.422 16 F HA 0.337 4.865 4.527 0.002 0.000 0.333 16 F C 0.624 176.471 175.800 0.078 0.000 1.095 16 F CA -0.353 57.705 58.000 0.098 0.000 1.038 16 F CB 1.479 40.519 39.000 0.068 0.000 1.156 16 F HN 0.582 nan 8.300 nan 0.000 0.483 17 D N 4.901 125.438 120.400 0.229 0.000 2.358 17 D HA 0.088 4.729 4.640 0.002 0.000 0.258 17 D C -1.654 174.737 176.300 0.151 0.000 1.223 17 D CA -2.032 52.055 54.000 0.144 0.000 0.886 17 D CB 1.285 42.133 40.800 0.078 0.000 1.120 17 D HN 0.175 nan 8.370 nan 0.000 0.482 18 P HA -0.056 nan 4.420 nan 0.000 0.242 18 P C 0.660 177.997 177.300 0.063 0.000 1.197 18 P CA 0.465 63.616 63.100 0.085 0.000 0.765 18 P CB 0.157 31.896 31.700 0.066 0.000 0.936 19 S N -2.285 113.453 115.700 0.064 0.000 2.523 19 S HA 0.196 4.667 4.470 0.002 0.000 0.217 19 S C 0.737 175.370 174.600 0.056 0.000 0.996 19 S CA -0.312 57.916 58.200 0.046 0.000 0.921 19 S CB -0.191 63.027 63.200 0.030 0.000 0.829 19 S HN 0.003 nan 8.310 nan 0.000 0.495 20 K N 2.179 122.633 120.400 0.091 0.000 2.253 20 K HA 0.412 4.733 4.320 0.002 0.000 0.277 20 K C -0.656 176.060 176.600 0.194 0.000 1.053 20 K CA -0.469 55.896 56.287 0.130 0.000 0.892 20 K CB 0.772 33.360 32.500 0.146 0.000 1.102 20 K HN 0.035 nan 8.250 nan 0.000 0.469 21 K N 2.433 122.929 120.400 0.161 0.000 2.208 21 K HA 0.349 4.670 4.320 0.002 0.000 0.247 21 K C -0.118 176.588 176.600 0.177 0.000 0.953 21 K CA -1.161 55.219 56.287 0.157 0.000 0.837 21 K CB 1.288 33.852 32.500 0.108 0.000 1.131 21 K HN 0.261 nan 8.250 nan 0.000 0.431 22 L N 1.519 122.829 121.223 0.145 0.000 2.483 22 L HA 0.017 4.358 4.340 0.002 0.000 0.276 22 L C 1.087 177.991 176.870 0.056 0.000 1.213 22 L CA 0.648 55.516 54.840 0.047 0.000 0.843 22 L CB -0.044 41.918 42.059 -0.162 0.000 1.107 22 L HN 0.762 nan 8.230 nan 0.000 0.487 23 T N -0.183 114.387 114.554 0.027 0.000 2.860 23 T HA 0.368 4.719 4.350 0.002 0.000 0.299 23 T C 1.342 176.038 174.700 -0.007 0.000 1.045 23 T CA -0.283 61.827 62.100 0.016 0.000 1.071 23 T CB 0.837 69.709 68.868 0.006 0.000 0.985 23 T HN 0.664 nan 8.240 nan 0.000 0.537 24 A N 0.824 123.646 122.820 0.003 0.000 1.927 24 A HA -0.177 4.144 4.320 0.002 0.000 0.220 24 A C 2.297 179.863 177.584 -0.030 0.000 1.185 24 A CA 2.219 54.254 52.037 -0.004 0.000 0.639 24 A CB -1.176 17.825 19.000 0.002 0.000 0.820 24 A HN 0.951 nan 8.150 nan 0.000 0.451 25 E N -0.012 120.169 120.200 -0.031 0.000 2.047 25 E HA -0.150 4.201 4.350 0.002 0.000 0.191 25 E C 1.926 178.487 176.600 -0.065 0.000 0.987 25 E CA 1.684 58.059 56.400 -0.041 0.000 0.799 25 E CB -0.365 29.315 29.700 -0.033 0.000 0.752 25 E HN 0.711 nan 8.360 nan 0.000 0.449 26 E N -0.317 119.840 120.200 -0.072 0.000 2.097 26 E HA -0.232 4.119 4.350 0.002 0.000 0.196 26 E C 1.932 178.431 176.600 -0.168 0.000 1.000 26 E CA 1.152 57.487 56.400 -0.109 0.000 0.804 26 E CB -0.218 29.424 29.700 -0.097 0.000 0.740 26 E HN 0.352 nan 8.360 nan 0.000 0.454 27 A N 1.022 123.728 122.820 -0.191 0.000 1.969 27 A HA -0.218 4.103 4.320 0.002 0.000 0.218 27 A C 1.823 179.316 177.584 -0.151 0.000 1.169 27 A CA 1.742 53.615 52.037 -0.272 0.000 0.635 27 A CB -0.340 18.534 19.000 -0.210 0.000 0.810 27 A HN 0.199 nan 8.150 nan 0.000 0.445 28 D N -0.579 119.765 120.400 -0.095 0.000 2.144 28 D HA -0.095 4.546 4.640 0.002 0.000 0.200 28 D C 1.962 178.219 176.300 -0.073 0.000 0.978 28 D CA 1.314 55.274 54.000 -0.067 0.000 0.833 28 D CB -0.033 40.739 40.800 -0.046 0.000 0.961 28 D HN 0.426 nan 8.370 nan 0.000 0.470 29 K N 0.038 120.385 120.400 -0.088 0.000 2.148 29 K HA -0.039 4.282 4.320 0.002 0.000 0.204 29 K C 2.285 178.834 176.600 -0.085 0.000 1.050 29 K CA 1.130 57.365 56.287 -0.086 0.000 0.942 29 K CB -0.206 32.235 32.500 -0.098 0.000 0.724 29 K HN 0.430 nan 8.250 nan 0.000 0.446 30 I N -1.118 119.393 120.570 -0.097 0.000 2.493 30 I HA -0.203 3.968 4.170 0.002 0.000 0.254 30 I C 1.576 177.694 176.117 0.001 0.000 1.160 30 I CA 1.290 62.583 61.300 -0.012 0.000 1.445 30 I CB -0.179 37.833 38.000 0.019 0.000 1.086 30 I HN -0.033 nan 8.210 nan 0.000 0.433 31 K N 1.234 121.578 120.400 -0.093 0.000 2.062 31 K HA -0.050 4.271 4.320 0.002 0.000 0.205 31 K C 2.118 178.651 176.600 -0.111 0.000 1.051 31 K CA 1.922 58.113 56.287 -0.161 0.000 0.941 31 K CB -0.440 31.987 32.500 -0.121 0.000 0.719 31 K HN 0.334 nan 8.250 nan 0.000 0.440 32 T N 2.537 117.075 114.554 -0.026 0.000 2.699 32 T HA -0.145 4.206 4.350 0.002 0.000 0.268 32 T C 1.927 176.682 174.700 0.092 0.000 1.036 32 T CA 1.188 63.332 62.100 0.074 0.000 1.147 32 T CB -0.271 68.603 68.868 0.009 0.000 0.862 32 T HN 0.109 nan 8.240 nan 0.000 0.446 33 L N 0.259 121.492 121.223 0.016 0.000 2.012 33 L HA -0.089 4.252 4.340 0.002 0.000 0.210 33 L C 2.539 179.391 176.870 -0.030 0.000 1.073 33 L CA 1.247 56.110 54.840 0.037 0.000 0.748 33 L CB -0.658 41.436 42.059 0.057 0.000 0.891 33 L HN 0.266 nan 8.230 nan 0.000 0.431 34 L N -0.674 120.411 121.223 -0.230 0.000 2.012 34 L HA -0.279 4.062 4.340 0.002 0.000 0.210 34 L C 2.729 179.225 176.870 -0.623 0.000 1.073 34 L CA 1.520 55.898 54.840 -0.770 0.000 0.748 34 L CB -0.569 40.549 42.059 -1.569 0.000 0.891 34 L HN 0.393 nan 8.230 nan 0.000 0.431 35 Q N -0.501 119.112 119.800 -0.311 0.000 2.079 35 Q HA -0.195 4.146 4.340 0.002 0.000 0.200 35 Q C 1.506 177.442 176.000 -0.107 0.000 0.974 35 Q CA 1.592 57.318 55.803 -0.127 0.000 0.840 35 Q CB 0.028 28.703 28.738 -0.106 0.000 0.898 35 Q HN 0.512 nan 8.270 nan 0.000 0.430 36 Y N 0.376 120.690 120.300 0.023 0.000 2.493 36 Y HA 0.213 4.764 4.550 0.002 0.000 0.275 36 Y C 0.636 176.594 175.900 0.096 0.000 1.183 36 Y CA -0.194 57.949 58.100 0.073 0.000 1.258 36 Y CB 0.607 39.084 38.460 0.029 0.000 1.108 36 Y HN -0.008 nan 8.280 nan 0.000 0.521 37 S N 1.824 117.619 115.700 0.159 0.000 2.568 37 S HA 0.143 4.614 4.470 0.002 0.000 0.282 37 S C -2.256 172.534 174.600 0.316 0.000 1.338 37 S CA -1.288 57.010 58.200 0.163 0.000 1.045 37 S CB 0.550 63.742 63.200 -0.014 0.000 0.873 37 S HN 0.029 nan 8.310 nan 0.000 0.516 38 P HA 0.362 nan 4.420 nan 0.000 0.274 38 P C -1.075 176.419 177.300 0.324 0.000 1.256 38 P CA -0.408 62.835 63.100 0.239 0.000 0.795 38 P CB 0.713 32.505 31.700 0.154 0.000 1.038 39 S N -1.899 113.902 115.700 0.167 0.000 2.565 39 S HA 0.350 4.821 4.470 0.002 0.000 0.274 39 S C -0.685 173.891 174.600 -0.039 0.000 1.144 39 S CA -0.880 57.350 58.200 0.049 0.000 0.849 39 S CB 0.576 63.676 63.200 -0.166 0.000 1.103 39 S HN 0.359 nan 8.310 nan 0.000 0.455 40 S N 2.080 117.727 115.700 -0.088 0.000 2.546 40 S HA 0.350 4.821 4.470 0.002 0.000 0.290 40 S C 1.382 175.965 174.600 -0.027 0.000 1.262 40 S CA 1.356 59.537 58.200 -0.032 0.000 1.083 40 S CB -1.104 62.171 63.200 0.124 0.000 0.859 40 S HN 2.521 nan 8.310 nan 0.000 0.495 41 T N 2.001 116.533 114.554 -0.038 0.000 5.060 41 T HA -0.324 4.027 4.350 0.002 0.000 0.309 41 T C 0.333 175.052 174.700 0.031 0.000 1.248 41 T CA 1.648 63.762 62.100 0.023 0.000 2.322 41 T CB -2.768 66.173 68.868 0.121 0.000 1.982 41 T HN 1.416 nan 8.240 nan 0.000 0.955 42 N N -0.233 118.461 118.700 -0.011 0.000 2.735 42 N HA -0.229 4.512 4.740 0.002 0.000 0.248 42 N C 0.987 176.442 175.510 -0.092 0.000 1.083 42 N CA 1.908 54.939 53.050 -0.032 0.000 0.703 42 N CB -1.428 37.066 38.487 0.012 0.000 1.005 42 N HN 1.244 nan 8.380 nan 0.000 0.550 43 S N -0.975 114.639 115.700 -0.143 0.000 2.453 43 S HA -0.098 4.373 4.470 0.002 0.000 0.231 43 S C 0.652 175.127 174.600 -0.208 0.000 1.005 43 S CA 0.909 59.038 58.200 -0.118 0.000 0.949 43 S CB -0.148 62.961 63.200 -0.152 0.000 0.774 43 S HN 0.509 nan 8.310 nan 0.000 0.510 44 Q N 1.330 120.757 119.800 -0.621 0.000 2.431 44 Q HA -0.104 4.237 4.340 0.002 0.000 0.344 44 Q C -2.397 172.980 176.000 -1.039 0.000 1.384 44 Q CA 0.434 55.444 55.803 -1.322 0.000 0.984 44 Q CB -1.503 26.892 28.738 -0.572 0.000 1.204 44 Q HN 0.554 nan 8.270 nan 0.000 0.392 45 P HA 0.086 nan 4.420 nan 0.000 0.212 45 P C -1.018 176.093 177.300 -0.317 0.000 1.816 45 P CA 0.250 63.023 63.100 -0.545 0.000 0.944 45 P CB -0.703 30.705 31.700 -0.488 0.000 1.896 46 W N -0.505 120.726 121.300 -0.115 0.000 3.047 46 W HA 0.716 5.377 4.660 0.001 0.000 0.341 46 W C -1.642 174.591 176.519 -0.476 0.000 1.225 46 W CA -1.373 55.810 57.345 -0.270 0.000 1.150 46 W CB 0.303 29.541 29.460 -0.370 0.000 1.470 46 W HN 0.011 nan 8.180 nan 0.000 0.578 47 H N -0.244 118.446 119.070 -0.635 0.000 2.974 47 H HA 0.664 5.221 4.556 0.002 0.000 0.366 47 H C -1.845 172.811 175.328 -1.120 0.000 1.155 47 H CA -1.091 54.389 56.048 -0.946 0.000 1.186 47 H CB 1.544 30.544 29.762 -1.271 0.000 1.799 47 H HN 0.292 nan 8.280 nan 0.000 0.541 48 F N 3.740 123.268 119.950 -0.703 0.000 2.508 48 F HA 0.496 5.024 4.527 0.002 0.000 0.325 48 F C -0.427 175.034 175.800 -0.565 0.000 1.090 48 F CA -0.820 56.785 58.000 -0.659 0.000 0.945 48 F CB 1.296 39.845 39.000 -0.751 0.000 1.156 48 F HN 0.267 nan 8.300 nan 0.000 0.463 49 I N 3.038 123.411 120.570 -0.328 0.000 2.378 49 I HA 0.456 4.627 4.170 0.002 0.000 0.291 49 I C -0.993 174.923 176.117 -0.334 0.000 0.992 49 I CA -0.857 60.228 61.300 -0.358 0.000 1.154 49 I CB 1.734 39.393 38.000 -0.568 0.000 1.315 49 I HN 0.243 nan 8.210 nan 0.000 0.448 50 V N 6.026 125.787 119.914 -0.254 0.000 2.334 50 V HA 0.561 4.682 4.120 0.002 0.000 0.281 50 V C 0.298 176.300 176.094 -0.153 0.000 1.016 50 V CA -0.605 61.576 62.300 -0.198 0.000 0.832 50 V CB 1.348 33.088 31.823 -0.138 0.000 0.999 50 V HN 0.805 nan 8.190 nan 0.000 0.439 51 A N 3.640 126.362 122.820 -0.163 0.000 2.260 51 A HA 0.656 4.977 4.320 0.002 0.000 0.308 51 A C 0.860 178.315 177.584 -0.216 0.000 1.254 51 A CA 0.162 52.113 52.037 -0.143 0.000 0.874 51 A CB 0.833 19.770 19.000 -0.106 0.000 1.153 51 A HN 1.027 nan 8.150 nan 0.000 0.527 52 S N 0.908 116.454 115.700 -0.257 0.000 2.589 52 S HA 0.107 4.578 4.470 0.002 0.000 0.235 52 S C 0.898 175.341 174.600 -0.262 0.000 1.051 52 S CA 0.589 58.520 58.200 -0.450 0.000 0.978 52 S CB -0.548 62.231 63.200 -0.702 0.000 0.929 52 S HN 1.050 nan 8.310 nan 0.000 0.523 53 T N 0.470 114.933 114.554 -0.151 0.000 2.874 53 T HA 0.439 4.790 4.350 0.002 0.000 0.281 53 T C 0.789 175.445 174.700 -0.075 0.000 0.994 53 T CA -0.509 61.535 62.100 -0.093 0.000 1.015 53 T CB 0.845 69.680 68.868 -0.055 0.000 1.028 53 T HN -0.072 nan 8.240 nan 0.000 0.523 54 E N 0.999 121.167 120.200 -0.052 0.000 2.106 54 E HA -0.099 4.252 4.350 0.002 0.000 0.192 54 E C 1.974 178.559 176.600 -0.026 0.000 0.984 54 E CA 1.272 57.649 56.400 -0.038 0.000 0.806 54 E CB -0.292 29.392 29.700 -0.026 0.000 0.750 54 E HN 0.813 nan 8.360 nan 0.000 0.458 55 E N 0.365 120.552 120.200 -0.022 0.000 2.077 55 E HA -0.097 4.254 4.350 0.002 0.000 0.193 55 E C 2.166 178.765 176.600 -0.002 0.000 0.989 55 E CA 1.250 57.641 56.400 -0.014 0.000 0.800 55 E CB -0.734 28.959 29.700 -0.013 0.000 0.746 55 E HN 0.336 nan 8.360 nan 0.000 0.452 56 G N 1.188 109.989 108.800 0.003 0.000 2.404 56 G HA2 -0.279 3.682 3.960 0.002 0.000 0.215 56 G HA3 -0.279 3.682 3.960 0.002 0.000 0.215 56 G C 1.397 176.322 174.900 0.042 0.000 1.174 56 G CA 0.747 45.872 45.100 0.042 0.000 0.780 56 G HN 0.157 nan 8.290 nan 0.000 0.537 57 K N 0.586 120.976 120.400 -0.016 0.000 2.148 57 K HA 0.132 4.453 4.320 0.002 0.000 0.204 57 K C 2.893 179.489 176.600 -0.007 0.000 1.050 57 K CA 0.779 57.048 56.287 -0.031 0.000 0.942 57 K CB -0.134 32.323 32.500 -0.071 0.000 0.724 57 K HN 0.266 nan 8.250 nan 0.000 0.446 58 A N 1.825 124.642 122.820 -0.005 0.000 1.902 58 A HA -0.177 4.144 4.320 0.002 0.000 0.217 58 A C 2.052 179.637 177.584 0.002 0.000 1.181 58 A CA 1.233 53.268 52.037 -0.004 0.000 0.623 58 A CB -0.367 18.627 19.000 -0.010 0.000 0.818 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 R N -0.661 119.843 120.500 0.008 0.000 2.083 59 R HA -0.121 4.220 4.340 0.002 0.000 0.237 59 R C 2.010 178.353 176.300 0.071 0.000 1.137 59 R CA 1.635 57.722 56.100 -0.022 0.000 0.951 59 R CB -0.720 29.522 30.300 -0.096 0.000 0.851 59 R HN 0.384 nan 8.270 nan 0.000 0.434 60 V N 1.054 121.072 119.914 0.172 0.000 2.407 60 V HA -0.216 3.905 4.120 0.002 0.000 0.248 60 V C 2.378 178.505 176.094 0.055 0.000 1.055 60 V CA 1.861 64.256 62.300 0.158 0.000 1.049 60 V CB -0.668 31.175 31.823 0.034 0.000 0.662 60 V HN 0.429 nan 8.190 nan 0.000 0.455 61 A N -0.384 122.451 122.820 0.025 0.000 2.070 61 A HA -0.217 4.104 4.320 0.002 0.000 0.220 61 A C 2.201 179.804 177.584 0.032 0.000 1.159 61 A CA 1.624 53.668 52.037 0.011 0.000 0.656 61 A CB -0.446 18.555 19.000 0.001 0.000 0.800 61 A HN 0.549 nan 8.150 nan 0.000 0.453 62 K N 0.584 121.005 120.400 0.035 0.000 2.211 62 K HA -0.145 4.176 4.320 0.002 0.000 0.204 62 K C 2.149 178.794 176.600 0.075 0.000 1.047 62 K CA 1.568 57.878 56.287 0.039 0.000 0.935 62 K CB -0.179 32.329 32.500 0.014 0.000 0.728 62 K HN 0.685 nan 8.250 nan 0.000 0.452 63 S N 0.219 115.983 115.700 0.106 0.000 2.515 63 S HA 0.023 4.495 4.470 0.002 0.000 0.231 63 S C 1.191 175.910 174.600 0.198 0.000 0.987 63 S CA 0.387 58.696 58.200 0.182 0.000 0.936 63 S CB 0.056 63.416 63.200 0.267 0.000 0.766 63 S HN 0.191 nan 8.310 nan 0.000 0.528 64 A N 1.312 124.207 122.820 0.125 0.000 3.056 64 A HA 0.774 5.095 4.320 0.002 0.000 0.274 64 A C 0.453 178.103 177.584 0.109 0.000 1.661 64 A CA -0.092 52.008 52.037 0.105 0.000 1.363 64 A CB -1.017 17.997 19.000 0.023 0.000 1.139 64 A HN 0.779 nan 8.150 nan 0.000 0.598 65 A N -0.131 122.781 122.820 0.154 0.000 2.486 65 A HA 0.928 5.249 4.320 0.002 0.000 0.289 65 A C 0.994 178.616 177.584 0.064 0.000 1.176 65 A CA 0.080 52.175 52.037 0.095 0.000 0.757 65 A CB 0.307 19.354 19.000 0.077 0.000 1.337 65 A HN 2.302 nan 8.150 nan 0.000 0.423 66 G N 0.701 109.510 108.800 0.015 0.000 2.596 66 G HA2 -0.396 3.565 3.960 0.002 0.000 0.304 66 G HA3 -0.396 3.565 3.960 0.002 0.000 0.304 66 G C 0.714 175.562 174.900 -0.085 0.000 1.189 66 G CA 1.130 46.202 45.100 -0.047 0.000 0.986 66 G HN 1.044 nan 8.290 nan 0.000 0.548 67 N N -0.168 118.375 118.700 -0.261 0.000 2.453 67 N HA 0.041 4.782 4.740 0.002 0.000 0.183 67 N C 1.424 176.893 175.510 -0.069 0.000 1.041 67 N CA 1.451 54.349 53.050 -0.255 0.000 0.900 67 N CB -0.088 38.114 38.487 -0.474 0.000 0.961 67 N HN 0.501 nan 8.380 nan 0.000 0.443 68 Y N -0.446 119.913 120.300 0.098 0.000 2.485 68 Y HA 0.147 4.698 4.550 0.002 0.000 0.260 68 Y C 2.050 177.832 175.900 -0.198 0.000 1.173 68 Y CA -0.256 57.789 58.100 -0.093 0.000 1.252 68 Y CB -0.874 37.516 38.460 -0.117 0.000 1.123 68 Y HN 0.084 nan 8.280 nan 0.000 0.524 69 T N -1.583 113.036 114.554 0.107 0.000 2.802 69 T HA -0.344 4.007 4.350 0.002 0.000 0.269 69 T C 1.708 176.461 174.700 0.088 0.000 1.062 69 T CA 1.780 63.931 62.100 0.085 0.000 1.133 69 T CB -1.248 67.683 68.868 0.105 0.000 0.852 69 T HN 0.496 nan 8.240 nan 0.000 0.485 70 F N 2.138 122.161 119.950 0.122 0.000 2.307 70 F HA 0.131 4.659 4.527 0.002 0.000 0.301 70 F C 1.704 177.580 175.800 0.127 0.000 1.076 70 F CA 0.551 58.617 58.000 0.110 0.000 1.383 70 F CB -0.959 38.103 39.000 0.103 0.000 1.055 70 F HN 0.037 nan 8.300 nan 0.000 0.526 71 N N 0.841 119.251 118.700 -0.483 0.000 2.412 71 N HA -0.086 4.655 4.740 0.002 0.000 0.184 71 N C 1.724 177.190 175.510 -0.073 0.000 1.101 71 N CA 0.657 53.535 53.050 -0.287 0.000 0.881 71 N CB -0.287 37.951 38.487 -0.415 0.000 0.969 71 N HN 0.615 nan 8.380 nan 0.000 0.459 72 E N 1.019 121.202 120.200 -0.029 0.000 2.085 72 E HA -0.214 4.137 4.350 0.002 0.000 0.194 72 E C 1.852 178.469 176.600 0.029 0.000 0.994 72 E CA 0.978 57.383 56.400 0.008 0.000 0.801 72 E CB 0.217 29.934 29.700 0.028 0.000 0.743 72 E HN 0.032 nan 8.360 nan 0.000 0.453 73 R N 1.389 121.928 120.500 0.065 0.000 2.075 73 R HA -0.013 4.328 4.340 0.002 0.000 0.232 73 R C 0.595 176.960 176.300 0.108 0.000 1.126 73 R CA 1.060 57.212 56.100 0.087 0.000 0.963 73 R CB -0.194 30.172 30.300 0.111 0.000 0.858 73 R HN -0.043 nan 8.270 nan 0.000 0.435 77 D N 1.849 122.249 120.400 0.001 0.000 2.183 77 D HA 0.182 4.823 4.640 0.002 0.000 0.205 77 D C 1.194 177.491 176.300 -0.005 0.000 0.962 77 D CA 0.995 55.021 54.000 0.044 0.000 0.849 77 D CB 0.143 41.031 40.800 0.147 0.000 0.978 77 D HN 0.301 nan 8.370 nan 0.000 0.488 78 A N 0.454 123.160 122.820 -0.189 0.000 2.492 78 A HA 0.102 4.423 4.320 0.002 0.000 0.236 78 A C 1.707 179.187 177.584 -0.173 0.000 1.078 78 A CA 0.567 52.371 52.037 -0.388 0.000 0.773 78 A CB 0.415 18.878 19.000 -0.895 0.000 1.023 78 A HN 0.097 nan 8.150 nan 0.000 0.504 79 S N 0.191 115.840 115.700 -0.085 0.000 2.345 79 S HA -0.051 4.420 4.470 0.002 0.000 0.220 79 S C 0.526 175.081 174.600 -0.075 0.000 1.031 79 S CA 1.450 59.661 58.200 0.018 0.000 0.996 79 S CB -0.363 62.947 63.200 0.183 0.000 0.882 79 S HN 0.804 nan 8.310 nan 0.000 0.445 80 H N -0.945 118.039 119.070 -0.143 0.000 2.679 80 H HA 0.612 5.169 4.556 0.002 0.000 0.360 80 H C -1.325 173.899 175.328 -0.172 0.000 1.105 80 H CA -0.538 55.431 56.048 -0.132 0.000 1.196 80 H CB 1.894 31.598 29.762 -0.097 0.000 1.636 80 H HN 0.030 nan 8.280 nan 0.000 0.531 81 V N 4.077 123.931 119.914 -0.100 0.000 2.378 81 V HA 0.298 4.419 4.120 0.002 0.000 0.288 81 V C -0.391 175.598 176.094 -0.175 0.000 1.016 81 V CA -0.776 61.433 62.300 -0.150 0.000 0.840 81 V CB 1.619 33.337 31.823 -0.175 0.000 0.994 81 V HN 0.507 nan 8.190 nan 0.000 0.431 82 V N 5.832 125.628 119.914 -0.197 0.000 2.407 82 V HA 0.425 4.546 4.120 0.002 0.000 0.278 82 V C -0.018 175.871 176.094 -0.343 0.000 1.037 82 V CA -0.533 61.558 62.300 -0.350 0.000 0.900 82 V CB 1.826 33.316 31.823 -0.556 0.000 0.983 82 V HN 0.602 nan 8.190 nan 0.000 0.459 83 V N 5.705 125.380 119.914 -0.399 0.000 2.370 83 V HA 0.437 4.558 4.120 0.002 0.000 0.283 83 V C -0.391 175.500 176.094 -0.338 0.000 1.023 83 V CA -0.435 61.669 62.300 -0.327 0.000 0.857 83 V CB 1.135 32.749 31.823 -0.349 0.000 0.985 83 V HN 0.644 nan 8.190 nan 0.000 0.443 84 F N 3.516 123.330 119.950 -0.227 0.000 2.411 84 F HA 0.498 5.026 4.527 0.002 0.000 0.350 84 F C 0.512 176.229 175.800 -0.138 0.000 1.114 84 F CA -0.148 57.752 58.000 -0.167 0.000 1.135 84 F CB 0.957 39.837 39.000 -0.200 0.000 1.120 84 F HN 0.400 nan 8.300 nan 0.000 0.495 85 C N 2.815 122.088 119.300 -0.044 0.000 2.498 85 C HA 0.833 5.294 4.460 0.002 0.000 0.316 85 C C 0.191 175.226 174.990 0.076 0.000 1.209 85 C CA -1.134 57.892 59.018 0.013 0.000 1.518 85 C CB 0.714 28.415 27.740 -0.064 0.000 2.147 85 C HN 0.942 nan 8.230 nan 0.000 0.483 86 A N 2.604 125.506 122.820 0.135 0.000 2.304 86 A HA 0.590 4.911 4.320 0.002 0.000 0.301 86 A C -0.069 177.589 177.584 0.123 0.000 1.132 86 A CA -0.401 51.708 52.037 0.120 0.000 0.819 86 A CB 0.373 19.426 19.000 0.089 0.000 1.094 86 A HN 0.893 nan 8.150 nan 0.000 0.492 87 K N 0.379 120.764 120.400 -0.026 0.000 2.414 87 K HA 0.148 4.469 4.320 0.002 0.000 0.272 87 K C 1.147 177.630 176.600 -0.194 0.000 0.993 87 K CA 0.752 56.856 56.287 -0.305 0.000 0.964 87 K CB 0.477 32.652 32.500 -0.543 0.000 0.925 87 K HN 0.842 nan 8.250 nan 0.000 0.487 88 T N -1.422 112.989 114.554 -0.237 0.000 3.067 88 T HA 0.231 4.582 4.350 0.002 0.000 0.257 88 T C 0.552 175.196 174.700 -0.093 0.000 1.105 88 T CA 0.103 62.135 62.100 -0.113 0.000 1.104 88 T CB 0.264 69.066 68.868 -0.110 0.000 0.925 88 T HN 0.569 nan 8.240 nan 0.000 0.498 92 D N 0.671 121.129 120.400 0.097 0.000 2.149 92 D HA -0.120 4.521 4.640 0.002 0.000 0.198 92 D C 2.002 178.370 176.300 0.112 0.000 0.990 92 D CA 2.105 56.165 54.000 0.099 0.000 0.839 92 D CB -0.214 40.625 40.800 0.066 0.000 0.948 92 D HN 0.574 nan 8.370 nan 0.000 0.460 93 A N 0.649 123.538 122.820 0.115 0.000 1.933 93 A HA -0.183 4.138 4.320 0.002 0.000 0.218 93 A C 2.148 179.823 177.584 0.151 0.000 1.175 93 A CA 1.006 53.111 52.037 0.112 0.000 0.628 93 A CB -1.059 18.005 19.000 0.107 0.000 0.814 93 A HN 0.423 nan 8.150 nan 0.000 0.444 94 W N 0.423 121.723 121.300 0.000 0.000 2.409 94 W HA -0.093 4.568 4.660 0.002 0.000 0.299 94 W C 1.638 178.161 176.519 0.006 0.000 1.203 94 W CA 1.364 58.706 57.345 -0.005 0.000 1.298 94 W CB -0.193 29.250 29.460 -0.027 0.000 1.127 94 W HN 0.309 nan 8.180 nan 0.000 0.528 95 L N 0.238 121.582 121.223 0.201 0.000 2.083 95 L HA -0.222 4.119 4.340 0.002 0.000 0.209 95 L C 2.489 179.376 176.870 0.030 0.000 1.083 95 L CA 1.696 56.608 54.840 0.119 0.000 0.752 95 L CB -0.870 41.279 42.059 0.150 0.000 0.899 95 L HN 0.007 nan 8.230 nan 0.000 0.433 96 E N 0.501 120.714 120.200 0.023 0.000 2.107 96 E HA -0.234 4.117 4.350 0.002 0.000 0.191 96 E C 2.352 178.919 176.600 -0.055 0.000 0.982 96 E CA 0.586 56.984 56.400 -0.002 0.000 0.809 96 E CB 0.115 29.822 29.700 0.013 0.000 0.756 96 E HN 0.300 nan 8.360 nan 0.000 0.459 97 R N 0.420 120.845 120.500 -0.125 0.000 2.083 97 R HA -0.141 4.200 4.340 0.002 0.000 0.237 97 R C 2.231 178.374 176.300 -0.262 0.000 1.137 97 R CA 1.640 57.603 56.100 -0.229 0.000 0.951 97 R CB -0.249 29.811 30.300 -0.401 0.000 0.851 97 R HN 0.100 nan 8.270 nan 0.000 0.434 98 V N 0.350 120.076 119.914 -0.315 0.000 2.237 98 V HA -0.237 3.884 4.120 0.002 0.000 0.245 98 V C 2.343 178.403 176.094 -0.057 0.000 1.046 98 V CA 1.864 64.028 62.300 -0.227 0.000 1.007 98 V CB -0.575 31.133 31.823 -0.191 0.000 0.638 98 V HN 0.300 nan 8.190 nan 0.000 0.445 99 V N 0.297 120.219 119.914 0.014 0.000 2.392 99 V HA -0.278 3.843 4.120 0.002 0.000 0.249 99 V C 2.247 178.439 176.094 0.164 0.000 1.059 99 V CA 2.544 64.924 62.300 0.133 0.000 1.051 99 V CB -0.558 31.316 31.823 0.085 0.000 0.658 99 V HN 0.623 nan 8.190 nan 0.000 0.455 100 D N -0.805 119.629 120.400 0.057 0.000 2.144 100 D HA -0.185 4.456 4.640 0.002 0.000 0.199 100 D C 2.094 178.412 176.300 0.031 0.000 0.984 100 D CA 1.549 55.580 54.000 0.053 0.000 0.834 100 D CB -0.226 40.576 40.800 0.004 0.000 0.955 100 D HN 0.554 nan 8.370 nan 0.000 0.465 101 Q N 1.089 120.875 119.800 -0.023 0.000 2.119 101 Q HA -0.124 4.217 4.340 0.002 0.000 0.201 101 Q C 1.730 177.701 176.000 -0.048 0.000 0.972 101 Q CA 1.338 57.111 55.803 -0.050 0.000 0.847 101 Q CB -0.051 28.626 28.738 -0.101 0.000 0.903 101 Q HN 0.292 nan 8.270 nan 0.000 0.433 102 E N -0.150 120.033 120.200 -0.028 0.000 2.106 102 E HA -0.186 4.165 4.350 0.002 0.000 0.192 102 E C 1.427 177.848 176.600 -0.298 0.000 0.984 102 E CA 1.191 57.491 56.400 -0.167 0.000 0.806 102 E CB -0.080 29.542 29.700 -0.129 0.000 0.750 102 E HN 0.484 nan 8.360 nan 0.000 0.458 103 D N 0.580 120.993 120.400 0.023 0.000 2.117 103 D HA -0.087 4.554 4.640 0.002 0.000 0.198 103 D C 1.863 178.169 176.300 0.011 0.000 0.982 103 D CA 1.408 55.488 54.000 0.133 0.000 0.828 103 D CB -0.051 40.954 40.800 0.341 0.000 0.967 103 D HN 0.098 nan 8.370 nan 0.000 0.464 104 A N 0.040 122.862 122.820 0.004 0.000 2.067 104 A HA -0.113 4.208 4.320 0.002 0.000 0.219 104 A C 1.637 179.201 177.584 -0.033 0.000 1.158 104 A CA 1.439 53.471 52.037 -0.008 0.000 0.661 104 A CB -0.288 18.708 19.000 -0.007 0.000 0.801 104 A HN 0.164 nan 8.150 nan 0.000 0.452 105 D N -0.980 119.378 120.400 -0.070 0.000 2.340 105 D HA 0.236 4.877 4.640 0.002 0.000 0.220 105 D C 1.233 177.473 176.300 -0.099 0.000 1.039 105 D CA 1.002 54.958 54.000 -0.073 0.000 0.866 105 D CB -0.014 40.740 40.800 -0.077 0.000 0.913 105 D HN 0.548 nan 8.370 nan 0.000 0.523 106 G N 1.838 110.567 108.800 -0.118 0.000 2.198 106 G HA2 -0.324 3.637 3.960 0.002 0.000 0.257 106 G HA3 -0.324 3.637 3.960 0.002 0.000 0.257 106 G C 1.098 175.884 174.900 -0.190 0.000 1.042 106 G CA -0.126 44.908 45.100 -0.110 0.000 0.791 106 G HN 0.266 nan 8.290 nan 0.000 0.502 107 R N -1.123 119.125 120.500 -0.421 0.000 2.275 107 R HA 0.161 4.502 4.340 0.002 0.000 0.199 107 R C 0.051 176.066 176.300 -0.474 0.000 0.989 107 R CA 0.635 56.414 56.100 -0.534 0.000 1.016 107 R CB 0.105 29.921 30.300 -0.807 0.000 0.918 107 R HN 0.446 nan 8.270 nan 0.000 0.473 108 F N -0.521 119.438 119.950 0.015 0.000 2.427 108 F HA 0.418 4.946 4.527 0.001 0.000 0.348 108 F C 1.027 176.834 175.800 0.012 0.000 1.125 108 F CA -1.400 56.609 58.000 0.014 0.000 0.989 108 F CB 1.421 40.428 39.000 0.013 0.000 1.165 108 F HN -0.182 nan 8.300 nan 0.000 0.442 109 A N 1.752 124.683 122.820 0.186 0.000 2.014 109 A HA 0.142 4.463 4.320 0.002 0.000 0.218 109 A C 1.032 178.673 177.584 0.095 0.000 1.163 109 A CA 1.644 53.744 52.037 0.105 0.000 0.652 109 A CB -0.511 18.534 19.000 0.075 0.000 0.808 109 A HN 0.730 nan 8.150 nan 0.000 0.449 110 T N -6.730 107.888 114.554 0.107 0.000 2.841 110 T HA 0.540 4.891 4.350 0.002 0.000 0.296 110 T C -2.657 172.068 174.700 0.041 0.000 1.166 110 T CA -1.180 60.957 62.100 0.062 0.000 1.007 110 T CB 1.455 70.345 68.868 0.037 0.000 1.253 110 T HN -0.132 nan 8.240 nan 0.000 0.511 111 P HA 0.003 nan 4.420 nan 0.000 0.219 111 P C 1.376 178.636 177.300 -0.067 0.000 1.150 111 P CA 0.961 64.048 63.100 -0.023 0.000 0.814 111 P CB 0.138 31.830 31.700 -0.013 0.000 0.787 112 E N 0.607 120.779 120.200 -0.047 0.000 2.106 112 E HA -0.152 4.199 4.350 0.002 0.000 0.192 112 E C 1.894 178.435 176.600 -0.099 0.000 0.984 112 E CA 1.497 57.861 56.400 -0.061 0.000 0.806 112 E CB -1.119 28.563 29.700 -0.031 0.000 0.750 112 E HN 0.078 nan 8.360 nan 0.000 0.458 113 A N 1.091 123.861 122.820 -0.083 0.000 1.902 113 A HA -0.205 4.116 4.320 0.002 0.000 0.217 113 A C 2.216 179.529 177.584 -0.452 0.000 1.181 113 A CA 1.813 53.789 52.037 -0.102 0.000 0.623 113 A CB -0.638 18.413 19.000 0.085 0.000 0.818 113 A HN 0.286 nan 8.150 nan 0.000 0.443 114 K N -0.363 119.655 120.400 -0.637 0.000 2.002 114 K HA -0.125 4.196 4.320 0.002 0.000 0.209 114 K C 2.220 178.480 176.600 -0.567 0.000 1.048 114 K CA 1.324 56.958 56.287 -1.088 0.000 0.930 114 K CB -0.359 31.816 32.500 -0.542 0.000 0.714 114 K HN 0.362 nan 8.250 nan 0.000 0.438 115 A N 0.955 123.598 122.820 -0.294 0.000 1.902 115 A HA -0.130 4.191 4.320 0.002 0.000 0.217 115 A C 2.299 179.796 177.584 -0.144 0.000 1.181 115 A CA 2.007 53.942 52.037 -0.171 0.000 0.623 115 A CB -0.770 18.167 19.000 -0.104 0.000 0.818 115 A HN 0.509 nan 8.150 nan 0.000 0.443 116 A N 0.129 122.860 122.820 -0.148 0.000 1.898 116 A HA -0.204 4.117 4.320 0.002 0.000 0.216 116 A C 2.086 179.630 177.584 -0.067 0.000 1.181 116 A CA 1.671 53.657 52.037 -0.086 0.000 0.620 116 A CB -0.719 18.244 19.000 -0.061 0.000 0.819 116 A HN 0.658 nan 8.150 nan 0.000 0.442 117 N N 0.003 118.619 118.700 -0.140 0.000 2.069 117 N HA -0.231 4.510 4.740 0.002 0.000 0.191 117 N C 1.493 177.006 175.510 0.006 0.000 1.031 117 N CA 1.921 54.945 53.050 -0.043 0.000 0.852 117 N CB -0.306 38.125 38.487 -0.094 0.000 1.018 117 N HN 0.414 nan 8.380 nan 0.000 0.423 118 D N 0.721 121.081 120.400 -0.066 0.000 2.104 118 D HA -0.116 4.525 4.640 0.002 0.000 0.194 118 D C 1.772 178.101 176.300 0.049 0.000 0.994 118 D CA 1.244 55.243 54.000 -0.003 0.000 0.830 118 D CB -0.012 40.759 40.800 -0.049 0.000 0.959 118 D HN 0.306 nan 8.370 nan 0.000 0.452 119 K N -0.413 120.003 120.400 0.027 0.000 2.097 119 K HA -0.043 4.278 4.320 0.002 0.000 0.206 119 K C 2.170 178.840 176.600 0.117 0.000 1.049 119 K CA 1.079 57.398 56.287 0.054 0.000 0.933 119 K CB -0.271 32.236 32.500 0.010 0.000 0.717 119 K HN 0.154 nan 8.250 nan 0.000 0.442 120 G N 1.374 110.248 108.800 0.123 0.000 2.408 120 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 120 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 120 G C 1.502 176.632 174.900 0.383 0.000 1.150 120 G CA 0.580 45.814 45.100 0.222 0.000 0.776 120 G HN 0.229 nan 8.290 nan 0.000 0.542 121 R N 0.256 120.933 120.500 0.295 0.000 2.075 121 R HA 0.039 4.380 4.340 0.002 0.000 0.232 121 R C 2.681 179.177 176.300 0.327 0.000 1.126 121 R CA 0.990 57.291 56.100 0.335 0.000 0.963 121 R CB -0.199 30.241 30.300 0.233 0.000 0.858 121 R HN 0.260 nan 8.270 nan 0.000 0.435 122 R N -0.568 120.071 120.500 0.231 0.000 2.115 122 R HA -0.113 4.228 4.340 0.002 0.000 0.230 122 R C 2.094 178.482 176.300 0.147 0.000 1.111 122 R CA 1.224 57.426 56.100 0.171 0.000 0.976 122 R CB -0.432 29.939 30.300 0.119 0.000 0.870 122 R HN 0.215 nan 8.270 nan 0.000 0.445 123 F N 1.065 121.022 119.950 0.013 0.000 2.065 123 F HA -0.256 4.272 4.527 0.002 0.000 0.298 123 F C 1.601 177.280 175.800 -0.202 0.000 1.112 123 F CA 1.494 59.419 58.000 -0.125 0.000 1.212 123 F CB -0.418 38.465 39.000 -0.196 0.000 0.975 123 F HN -0.152 nan 8.300 nan 0.000 0.476 124 F N 0.385 120.216 119.950 -0.199 0.000 2.113 124 F HA -0.024 4.503 4.527 0.001 0.000 0.297 124 F C 2.642 178.215 175.800 -0.378 0.000 1.103 124 F CA 1.383 59.167 58.000 -0.359 0.000 1.248 124 F CB -1.408 37.565 39.000 -0.045 0.000 0.999 124 F HN 0.074 nan 8.300 nan 0.000 0.475 125 A N -0.673 122.186 122.820 0.065 0.000 1.908 125 A HA -0.143 4.178 4.320 0.002 0.000 0.218 125 A C 1.181 178.728 177.584 -0.062 0.000 1.181 125 A CA 1.458 53.531 52.037 0.059 0.000 0.627 125 A CB -0.799 18.342 19.000 0.235 0.000 0.818 125 A HN 0.194 nan 8.150 nan 0.000 0.445 129 R N 1.406 121.931 120.500 0.042 0.000 2.280 129 R HA 0.290 4.631 4.340 0.002 0.000 0.195 129 R C 1.072 177.381 176.300 0.016 0.000 0.935 129 R CA 0.948 57.087 56.100 0.065 0.000 1.033 129 R CB 0.315 30.668 30.300 0.089 0.000 0.964 129 R HN -0.022 nan 8.270 nan 0.000 0.489 130 V N -0.013 119.884 119.914 -0.028 0.000 2.721 130 V HA -0.037 4.084 4.120 0.002 0.000 0.236 130 V C 2.241 178.304 176.094 -0.051 0.000 1.116 130 V CA 1.401 63.680 62.300 -0.035 0.000 1.148 130 V CB 0.673 32.471 31.823 -0.042 0.000 0.886 130 V HN 0.408 nan 8.190 nan 0.000 0.490 131 S N 0.022 115.666 115.700 -0.093 0.000 2.336 131 S HA -0.014 4.457 4.470 0.002 0.000 0.216 131 S C 1.873 176.426 174.600 -0.078 0.000 1.032 131 S CA 1.458 59.599 58.200 -0.098 0.000 0.973 131 S CB -0.268 62.843 63.200 -0.149 0.000 0.888 131 S HN 0.420 nan 8.310 nan 0.000 0.455 132 L N 0.350 121.516 121.223 -0.095 0.000 2.341 132 L HA 0.289 4.630 4.340 0.002 0.000 0.214 132 L C 0.924 177.806 176.870 0.021 0.000 1.115 132 L CA 0.323 55.137 54.840 -0.044 0.000 0.820 132 L CB -0.406 41.618 42.059 -0.059 0.000 0.944 132 L HN 0.284 nan 8.230 nan 0.000 0.452 133 K N 1.311 121.733 120.400 0.036 0.000 3.148 133 K HA -0.202 4.119 4.320 0.002 0.000 0.267 133 K C -0.154 176.565 176.600 0.198 0.000 0.996 133 K CA 0.828 57.171 56.287 0.094 0.000 0.737 133 K CB -1.063 31.474 32.500 0.061 0.000 1.308 133 K HN 0.542 nan 8.250 nan 0.000 0.470 134 D N -1.295 119.224 120.400 0.198 0.000 2.650 134 D HA -0.021 4.620 4.640 0.002 0.000 0.265 134 D C 0.765 177.168 176.300 0.171 0.000 1.339 134 D CA 0.092 54.186 54.000 0.157 0.000 0.816 134 D CB 0.185 41.024 40.800 0.065 0.000 1.091 134 D HN 0.253 nan 8.370 nan 0.000 0.483 135 D N 1.515 122.113 120.400 0.329 0.000 2.123 135 D HA -0.312 4.329 4.640 0.002 0.000 0.196 135 D C 1.839 178.320 176.300 0.302 0.000 0.992 135 D CA 1.626 55.840 54.000 0.357 0.000 0.833 135 D CB -0.893 40.106 40.800 0.331 0.000 0.954 135 D HN 0.473 nan 8.370 nan 0.000 0.455 136 H N 1.140 120.268 119.070 0.096 0.000 2.319 136 H HA -0.117 4.440 4.556 0.002 0.000 0.299 136 H C 1.908 177.270 175.328 0.058 0.000 1.092 136 H CA 1.752 57.829 56.048 0.048 0.000 1.302 136 H CB -1.082 28.696 29.762 0.026 0.000 1.373 136 H HN 0.289 nan 8.280 nan 0.000 0.497 137 Q N -0.121 119.419 119.800 -0.433 0.000 2.124 137 Q HA -0.063 4.278 4.340 0.002 0.000 0.202 137 Q C 0.927 176.905 176.000 -0.037 0.000 0.977 137 Q CA 0.905 56.568 55.803 -0.233 0.000 0.850 137 Q CB -0.142 28.426 28.738 -0.283 0.000 0.901 137 Q HN 0.437 nan 8.270 nan 0.000 0.429 141 K N 0.601 121.022 120.400 0.035 0.000 2.032 141 K HA -0.160 4.161 4.320 0.002 0.000 0.209 141 K C 1.939 178.589 176.600 0.083 0.000 1.048 141 K CA 1.723 58.040 56.287 0.050 0.000 0.927 141 K CB -0.127 32.383 32.500 0.016 0.000 0.712 141 K HN 0.462 nan 8.250 nan 0.000 0.441 142 Q N 0.521 120.304 119.800 -0.028 0.000 2.135 142 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 142 Q C 2.298 178.479 176.000 0.302 0.000 0.981 142 Q CA 1.247 57.085 55.803 0.059 0.000 0.856 142 Q CB -0.674 27.971 28.738 -0.155 0.000 0.902 142 Q HN 0.175 nan 8.270 nan 0.000 0.425 143 V N 0.165 120.253 119.914 0.290 0.000 2.343 143 V HA -0.258 3.863 4.120 0.002 0.000 0.247 143 V C 1.986 178.122 176.094 0.071 0.000 1.051 143 V CA 1.656 64.130 62.300 0.289 0.000 1.036 143 V CB -0.790 31.175 31.823 0.237 0.000 0.654 143 V HN 0.229 nan 8.190 nan 0.000 0.451 144 Y N -0.448 119.853 120.300 0.001 0.000 2.274 144 Y HA -0.185 4.366 4.550 0.002 0.000 0.290 144 Y C 2.270 178.140 175.900 -0.050 0.000 1.145 144 Y CA 1.535 59.594 58.100 -0.068 0.000 1.203 144 Y CB -0.286 38.151 38.460 -0.038 0.000 0.984 144 Y HN 0.142 nan 8.280 nan 0.000 0.533 145 L N 0.005 121.323 121.223 0.158 0.000 2.012 145 L HA -0.302 4.039 4.340 0.002 0.000 0.210 145 L C 2.469 179.377 176.870 0.064 0.000 1.073 145 L CA 1.695 56.606 54.840 0.118 0.000 0.748 145 L CB -0.447 41.702 42.059 0.151 0.000 0.891 145 L HN 0.266 nan 8.230 nan 0.000 0.431 146 N N -0.217 118.515 118.700 0.053 0.000 2.104 146 N HA -0.182 4.559 4.740 0.002 0.000 0.190 146 N C 1.752 177.194 175.510 -0.113 0.000 1.024 146 N CA 1.896 54.923 53.050 -0.039 0.000 0.853 146 N CB -0.210 38.179 38.487 -0.163 0.000 1.008 146 N HN 0.235 nan 8.380 nan 0.000 0.424 147 V N 0.785 120.466 119.914 -0.389 0.000 2.287 147 V HA -0.191 3.930 4.120 0.002 0.000 0.248 147 V C 2.522 178.500 176.094 -0.192 0.000 1.053 147 V CA 2.075 63.997 62.300 -0.629 0.000 1.027 147 V CB -1.307 29.963 31.823 -0.921 0.000 0.646 147 V HN 0.454 nan 8.190 nan 0.000 0.447 148 G N -0.206 108.537 108.800 -0.095 0.000 2.446 148 G HA2 -0.367 3.594 3.960 0.002 0.000 0.217 148 G HA3 -0.367 3.594 3.960 0.002 0.000 0.217 148 G C 1.530 176.435 174.900 0.009 0.000 1.168 148 G CA 1.066 46.158 45.100 -0.014 0.000 0.771 148 G HN 0.532 nan 8.290 nan 0.000 0.551 149 N N -0.177 118.538 118.700 0.026 0.000 2.069 149 N HA -0.168 4.573 4.740 0.002 0.000 0.191 149 N C 2.041 177.585 175.510 0.057 0.000 1.031 149 N CA 1.436 54.511 53.050 0.042 0.000 0.852 149 N CB -0.263 38.259 38.487 0.059 0.000 1.018 149 N HN 0.293 nan 8.380 nan 0.000 0.423 150 F N 1.823 121.724 119.950 -0.081 0.000 2.113 150 F HA -0.014 4.514 4.527 0.002 0.000 0.297 150 F C 2.332 178.092 175.800 -0.066 0.000 1.103 150 F CA 0.954 58.917 58.000 -0.062 0.000 1.248 150 F CB -0.476 38.533 39.000 0.014 0.000 0.999 150 F HN -0.013 nan 8.300 nan 0.000 0.475 151 L N -0.416 120.825 121.223 0.031 0.000 2.079 151 L HA -0.230 4.111 4.340 0.002 0.000 0.210 151 L C 2.356 179.146 176.870 -0.133 0.000 1.081 151 L CA 1.079 55.879 54.840 -0.067 0.000 0.752 151 L CB -0.765 41.287 42.059 -0.012 0.000 0.896 151 L HN 0.294 nan 8.230 nan 0.000 0.433 152 L N -0.238 120.927 121.223 -0.097 0.000 2.127 152 L HA 0.073 4.414 4.340 0.002 0.000 0.203 152 L C 2.375 179.168 176.870 -0.129 0.000 1.080 152 L CA 1.742 56.530 54.840 -0.088 0.000 0.768 152 L CB -0.954 41.078 42.059 -0.045 0.000 0.924 152 L HN 0.087 nan 8.230 nan 0.000 0.444 153 G N -0.164 108.538 108.800 -0.164 0.000 2.553 153 G HA2 -0.320 3.641 3.960 0.002 0.000 0.218 153 G HA3 -0.320 3.641 3.960 0.002 0.000 0.218 153 G C 1.577 176.309 174.900 -0.280 0.000 1.195 153 G CA 2.092 47.066 45.100 -0.211 0.000 0.779 153 G HN 0.487 nan 8.290 nan 0.000 0.577 154 V N -1.048 118.603 119.914 -0.438 0.000 2.515 154 V HA 0.190 4.311 4.120 0.002 0.000 0.250 154 V C 2.949 178.902 176.094 -0.235 0.000 1.058 154 V CA 1.798 63.855 62.300 -0.406 0.000 1.064 154 V CB -1.000 30.479 31.823 -0.573 0.000 0.675 154 V HN 0.457 nan 8.190 nan 0.000 0.461 155 A N 1.271 123.976 122.820 -0.193 0.000 1.902 155 A HA 0.272 4.593 4.320 0.002 0.000 0.217 155 A C 1.832 179.364 177.584 -0.088 0.000 1.181 155 A CA 1.418 53.384 52.037 -0.118 0.000 0.623 155 A CB -0.987 17.957 19.000 -0.094 0.000 0.818 155 A HN 1.085 nan 8.150 nan 0.000 0.443 159 L N 0.950 122.136 121.223 -0.063 0.000 2.344 159 L HA 0.589 4.930 4.340 0.002 0.000 0.272 159 L C -0.612 176.194 176.870 -0.107 0.000 1.035 159 L CA -1.059 53.686 54.840 -0.158 0.000 0.807 159 L CB 1.484 43.409 42.059 -0.222 0.000 1.237 159 L HN -0.052 nan 8.230 nan 0.000 0.442 160 D N 0.799 121.149 120.400 -0.082 0.000 2.229 160 D HA 0.744 5.385 4.640 0.002 0.000 0.249 160 D C -0.473 175.878 176.300 0.086 0.000 1.027 160 D CA -0.046 53.927 54.000 -0.044 0.000 0.923 160 D CB 2.234 43.031 40.800 -0.005 0.000 1.174 160 D HN 0.629 nan 8.370 nan 0.000 0.443 161 A N 0.281 123.115 122.820 0.024 0.000 2.557 161 A HA 0.720 5.041 4.320 0.002 0.000 0.292 161 A C -1.679 175.986 177.584 0.136 0.000 1.139 161 A CA -0.653 51.493 52.037 0.181 0.000 0.665 161 A CB 1.773 20.815 19.000 0.069 0.000 1.285 161 A HN 0.398 nan 8.150 nan 0.000 0.433 162 V N 0.898 120.927 119.914 0.193 0.000 2.950 162 V HA 0.661 4.782 4.120 0.002 0.000 0.295 162 V C -3.009 173.144 176.094 0.098 0.000 1.297 162 V CA -1.512 60.864 62.300 0.126 0.000 0.962 162 V CB 2.850 34.778 31.823 0.176 0.000 1.081 162 V HN 0.795 nan 8.190 nan 0.000 0.432 163 P HA 0.423 nan 4.420 nan 0.000 0.292 163 P C -1.053 176.277 177.300 0.051 0.000 1.326 163 P CA -0.229 62.883 63.100 0.020 0.000 0.787 163 P CB 0.842 32.533 31.700 -0.015 0.000 0.903 164 I N 4.019 124.612 120.570 0.038 0.000 2.330 164 I HA 0.226 4.397 4.170 0.002 0.000 0.289 164 I C 1.297 177.530 176.117 0.193 0.000 1.001 164 I CA -0.308 61.041 61.300 0.081 0.000 1.193 164 I CB 0.967 38.981 38.000 0.024 0.000 1.345 164 I HN 0.393 nan 8.210 nan 0.000 0.461 165 E N 3.711 124.014 120.200 0.172 0.000 2.460 165 E HA 0.096 4.447 4.350 0.002 0.000 0.200 165 E C 1.242 177.753 176.600 -0.148 0.000 1.011 165 E CA -0.050 56.439 56.400 0.147 0.000 0.912 165 E CB 0.620 30.376 29.700 0.094 0.000 0.953 165 E HN 0.782 nan 8.360 nan 0.000 0.494 166 G N 2.127 110.810 108.800 -0.196 0.000 3.101 166 G HA2 0.339 4.300 3.960 0.002 0.000 0.272 166 G HA3 0.339 4.300 3.960 0.002 0.000 0.272 166 G C -0.470 173.860 174.900 -0.951 0.000 0.801 166 G CA -0.110 44.479 45.100 -0.852 0.000 1.978 166 G HN 0.101 nan 8.290 nan 0.000 0.591 167 F N -1.093 118.291 119.950 -0.944 0.000 2.686 167 F HA 0.566 5.094 4.527 0.002 0.000 0.311 167 F C -1.237 174.468 175.800 -0.158 0.000 1.128 167 F CA -1.932 55.830 58.000 -0.396 0.000 0.946 167 F CB 1.549 40.437 39.000 -0.187 0.000 1.336 167 F HN 0.018 nan 8.300 nan 0.000 0.457 168 D N 1.594 122.063 120.400 0.114 0.000 2.380 168 D HA 0.405 5.046 4.640 0.002 0.000 0.230 168 D C 0.901 177.253 176.300 0.087 0.000 1.154 168 D CA 0.276 54.316 54.000 0.066 0.000 0.859 168 D CB 1.813 42.709 40.800 0.161 0.000 1.045 168 D HN 0.827 nan 8.370 nan 0.000 0.495 169 A N 4.340 127.095 122.820 -0.108 0.000 1.972 169 A HA -0.162 4.159 4.320 0.002 0.000 0.219 169 A C 1.860 179.525 177.584 0.136 0.000 1.169 169 A CA 1.183 53.276 52.037 0.092 0.000 0.635 169 A CB -0.212 18.778 19.000 -0.017 0.000 0.810 169 A HN 0.680 nan 8.150 nan 0.000 0.446 170 E N -0.364 119.883 120.200 0.077 0.000 2.051 170 E HA -0.127 4.224 4.350 0.002 0.000 0.192 170 E C 2.002 178.654 176.600 0.088 0.000 0.991 170 E CA 1.317 57.761 56.400 0.073 0.000 0.799 170 E CB -0.292 29.437 29.700 0.048 0.000 0.748 170 E HN 0.396 nan 8.360 nan 0.000 0.449 171 V N 1.412 121.386 119.914 0.099 0.000 2.287 171 V HA -0.254 3.867 4.120 0.002 0.000 0.248 171 V C 2.314 178.477 176.094 0.116 0.000 1.053 171 V CA 1.469 63.825 62.300 0.092 0.000 1.027 171 V CB -0.429 31.453 31.823 0.098 0.000 0.646 171 V HN 0.220 nan 8.190 nan 0.000 0.447 172 L N 0.453 121.788 121.223 0.188 0.000 2.017 172 L HA -0.172 4.169 4.340 0.002 0.000 0.208 172 L C 2.104 179.120 176.870 0.243 0.000 1.073 172 L CA 2.092 57.076 54.840 0.240 0.000 0.745 172 L CB -1.033 41.205 42.059 0.298 0.000 0.894 172 L HN 0.318 nan 8.230 nan 0.000 0.432 173 D N -0.208 120.309 120.400 0.195 0.000 2.116 173 D HA -0.204 4.437 4.640 0.002 0.000 0.193 173 D C 2.194 178.568 176.300 0.124 0.000 0.998 173 D CA 1.677 55.773 54.000 0.160 0.000 0.836 173 D CB -0.315 40.557 40.800 0.120 0.000 0.951 173 D HN 0.486 nan 8.370 nan 0.000 0.449 174 A N 0.648 123.517 122.820 0.082 0.000 1.877 174 A HA -0.197 4.124 4.320 0.002 0.000 0.216 174 A C 2.134 179.712 177.584 -0.010 0.000 1.186 174 A CA 1.917 53.974 52.037 0.034 0.000 0.620 174 A CB -0.617 18.395 19.000 0.020 0.000 0.822 174 A HN 0.179 nan 8.150 nan 0.000 0.443 175 E N -0.706 119.468 120.200 -0.043 0.000 2.160 175 E HA -0.162 4.189 4.350 0.002 0.000 0.195 175 E C 0.851 177.193 176.600 -0.430 0.000 0.991 175 E CA 1.457 57.710 56.400 -0.244 0.000 0.810 175 E CB -0.369 29.145 29.700 -0.310 0.000 0.742 175 E HN 0.598 nan 8.360 nan 0.000 0.466 176 F N -0.906 119.045 119.950 0.001 0.000 2.639 176 F HA 0.374 4.902 4.527 0.002 0.000 0.302 176 F C 1.345 177.140 175.800 -0.009 0.000 1.097 176 F CA 0.247 58.241 58.000 -0.009 0.000 1.294 176 F CB 0.831 39.820 39.000 -0.018 0.000 1.027 176 F HN 0.127 nan 8.300 nan 0.000 0.550 177 G N 1.199 110.060 108.800 0.102 0.000 2.305 177 G HA2 -0.304 3.657 3.960 0.002 0.000 0.287 177 G HA3 -0.304 3.657 3.960 0.002 0.000 0.287 177 G C 1.064 176.012 174.900 0.079 0.000 1.036 177 G CA 0.591 45.730 45.100 0.066 0.000 0.887 177 G HN 0.466 nan 8.290 nan 0.000 0.505 178 L N -0.842 120.444 121.223 0.106 0.000 2.109 178 L HA -0.017 4.324 4.340 0.002 0.000 0.207 178 L C 2.854 179.769 176.870 0.073 0.000 1.086 178 L CA 1.846 56.749 54.840 0.105 0.000 0.760 178 L CB -0.444 41.689 42.059 0.124 0.000 0.910 178 L HN 0.409 nan 8.230 nan 0.000 0.437 179 K N 0.772 121.201 120.400 0.048 0.000 2.009 179 K HA -0.281 4.040 4.320 0.002 0.000 0.210 179 K C 2.063 178.654 176.600 -0.015 0.000 1.049 179 K CA 2.021 58.314 56.287 0.010 0.000 0.929 179 K CB -0.063 32.443 32.500 0.010 0.000 0.714 179 K HN 0.266 nan 8.250 nan 0.000 0.440 180 E N 0.596 120.795 120.200 -0.001 0.000 2.118 180 E HA -0.199 4.152 4.350 0.002 0.000 0.195 180 E C 1.540 178.126 176.600 -0.023 0.000 0.992 180 E CA 1.395 57.788 56.400 -0.012 0.000 0.804 180 E CB 0.157 29.857 29.700 0.001 0.000 0.741 180 E HN 0.248 nan 8.360 nan 0.000 0.458 181 K N -1.097 119.303 120.400 0.001 0.000 2.439 181 K HA 0.005 4.326 4.320 0.002 0.000 0.197 181 K C 0.978 177.495 176.600 -0.139 0.000 1.041 181 K CA 0.554 56.848 56.287 0.011 0.000 0.970 181 K CB 0.280 32.838 32.500 0.097 0.000 0.773 181 K HN 0.319 nan 8.250 nan 0.000 0.479 182 G N 0.384 109.058 108.800 -0.209 0.000 2.140 182 G HA2 -0.235 3.726 3.960 0.002 0.000 0.211 182 G HA3 -0.235 3.726 3.960 0.002 0.000 0.211 182 G C -0.629 173.853 174.900 -0.697 0.000 1.013 182 G CA -0.370 44.462 45.100 -0.446 0.000 0.705 182 G HN 0.203 nan 8.290 nan 0.000 0.508 183 Y N -1.094 119.133 120.300 -0.122 0.000 2.605 183 Y HA 0.817 5.368 4.550 0.002 0.000 0.343 183 Y C 0.356 176.226 175.900 -0.050 0.000 1.036 183 Y CA -0.421 57.611 58.100 -0.113 0.000 1.065 183 Y CB 2.291 40.659 38.460 -0.152 0.000 1.288 183 Y HN 0.225 nan 8.280 nan 0.000 0.481 184 T N 0.877 115.524 114.554 0.155 0.000 2.933 184 T HA 0.509 4.860 4.350 0.002 0.000 0.305 184 T C -0.973 173.813 174.700 0.143 0.000 1.092 184 T CA -0.796 61.380 62.100 0.127 0.000 1.008 184 T CB 0.602 69.528 68.868 0.097 0.000 1.102 184 T HN 0.744 nan 8.240 nan 0.000 0.469 185 S N 4.085 119.885 115.700 0.167 0.000 2.580 185 S HA 0.563 5.034 4.470 0.002 0.000 0.274 185 S C 0.738 175.522 174.600 0.306 0.000 1.329 185 S CA -0.716 57.604 58.200 0.200 0.000 1.036 185 S CB 0.941 64.273 63.200 0.221 0.000 0.919 185 S HN 0.700 nan 8.310 nan 0.000 0.515 186 L N 1.225 122.635 121.223 0.312 0.000 2.713 186 L HA 0.393 4.734 4.340 0.002 0.000 0.223 186 L C -0.749 176.360 176.870 0.397 0.000 1.040 186 L CA 0.000 55.040 54.840 0.333 0.000 0.894 186 L CB 0.625 42.811 42.059 0.210 0.000 1.361 186 L HN 0.520 nan 8.230 nan 0.000 0.490 187 V N 0.311 120.321 119.914 0.161 0.000 2.888 187 V HA 0.421 4.542 4.120 0.002 0.000 0.309 187 V C -0.822 175.182 176.094 -0.150 0.000 1.114 187 V CA -0.705 61.600 62.300 0.008 0.000 0.940 187 V CB 2.837 34.476 31.823 -0.305 0.000 1.021 187 V HN -0.239 nan 8.190 nan 0.000 0.426 188 V N 4.183 123.909 119.914 -0.313 0.000 2.417 188 V HA 0.537 4.658 4.120 0.002 0.000 0.291 188 V C -0.466 175.551 176.094 -0.128 0.000 1.024 188 V CA -0.528 61.578 62.300 -0.323 0.000 0.861 188 V CB 1.990 33.474 31.823 -0.565 0.000 0.985 188 V HN 0.615 nan 8.190 nan 0.000 0.436 189 V N 7.699 127.585 119.914 -0.046 0.000 2.305 189 V HA 0.345 4.466 4.120 0.002 0.000 0.275 189 V C -2.464 173.621 176.094 -0.015 0.000 1.020 189 V CA -1.841 60.477 62.300 0.030 0.000 0.811 189 V CB 1.673 33.605 31.823 0.182 0.000 1.031 189 V HN 0.722 nan 8.190 nan 0.000 0.439 190 P HA 0.304 nan 4.420 nan 0.000 0.271 190 P C -0.817 176.338 177.300 -0.242 0.000 1.216 190 P CA 0.048 62.976 63.100 -0.287 0.000 0.776 190 P CB 1.049 32.440 31.700 -0.516 0.000 0.881 191 V N 2.222 121.972 119.914 -0.273 0.000 2.760 191 V HA 0.879 5.000 4.120 0.002 0.000 0.309 191 V C 0.503 176.524 176.094 -0.122 0.000 1.077 191 V CA 0.013 62.264 62.300 -0.082 0.000 0.910 191 V CB 1.645 33.479 31.823 0.018 0.000 1.008 191 V HN 0.903 nan 8.190 nan 0.000 0.424 192 G N 2.845 111.648 108.800 0.004 0.000 2.552 192 G HA2 0.313 4.274 3.960 0.002 0.000 0.137 192 G HA3 0.313 4.274 3.960 0.002 0.000 0.137 192 G C -1.507 173.294 174.900 -0.165 0.000 1.135 192 G CA -0.585 44.490 45.100 -0.042 0.000 1.047 192 G HN 0.629 nan 8.290 nan 0.000 0.501 193 H N 1.039 120.268 119.070 0.265 0.000 2.600 193 H HA 0.377 4.934 4.556 0.002 0.000 0.357 193 H C -0.300 175.072 175.328 0.072 0.000 1.106 193 H CA -0.388 55.733 56.048 0.121 0.000 1.193 193 H CB 1.461 31.224 29.762 0.002 0.000 1.594 193 H HN 0.791 nan 8.280 nan 0.000 0.526 194 H N 0.653 119.780 119.070 0.096 0.000 2.790 194 H HA 0.086 4.643 4.556 0.002 0.000 0.358 194 H C 0.083 175.437 175.328 0.042 0.000 1.103 194 H CA -0.170 55.844 56.048 -0.057 0.000 1.426 194 H CB 0.835 30.586 29.762 -0.018 0.000 1.424 194 H HN 0.401 nan 8.280 nan 0.000 0.599 195 S N 1.177 116.921 115.700 0.074 0.000 2.579 195 S HA 0.016 4.487 4.470 0.002 0.000 0.275 195 S C 1.773 176.452 174.600 0.131 0.000 1.345 195 S CA -0.244 57.998 58.200 0.070 0.000 1.031 195 S CB 0.340 63.598 63.200 0.097 0.000 0.892 195 S HN 0.619 nan 8.310 nan 0.000 0.529 196 V N 1.552 121.509 119.914 0.072 0.000 2.828 196 V HA -0.005 4.116 4.120 0.002 0.000 0.260 196 V C 1.419 177.581 176.094 0.114 0.000 1.101 196 V CA 1.792 64.150 62.300 0.097 0.000 1.123 196 V CB -0.984 30.869 31.823 0.050 0.000 0.704 196 V HN 0.873 nan 8.190 nan 0.000 0.493 197 E N 0.398 120.665 120.200 0.112 0.000 2.419 197 E HA 0.101 4.452 4.350 0.002 0.000 0.190 197 E C -0.047 176.637 176.600 0.139 0.000 1.040 197 E CA -0.149 56.319 56.400 0.113 0.000 0.900 197 E CB 0.123 29.880 29.700 0.095 0.000 1.054 197 E HN 0.569 nan 8.360 nan 0.000 0.462 198 D N 0.426 120.916 120.400 0.150 0.000 2.342 198 D HA -0.057 4.584 4.640 0.002 0.000 0.260 198 D C 0.535 176.896 176.300 0.101 0.000 1.278 198 D CA -0.057 54.024 54.000 0.136 0.000 0.910 198 D CB 0.182 41.070 40.800 0.146 0.000 1.079 198 D HN -0.041 nan 8.370 nan 0.000 0.496 199 F N 4.400 124.348 119.950 -0.003 0.000 2.095 199 F HA -0.206 4.322 4.527 0.002 0.000 0.298 199 F C 1.917 177.663 175.800 -0.090 0.000 1.104 199 F CA 1.330 59.310 58.000 -0.032 0.000 1.232 199 F CB -0.235 38.760 39.000 -0.010 0.000 0.987 199 F HN 0.377 nan 8.300 nan 0.000 0.475 200 N N 0.638 119.320 118.700 -0.031 0.000 2.272 200 N HA -0.144 4.597 4.740 0.002 0.000 0.185 200 N C 1.739 176.894 175.510 -0.592 0.000 1.014 200 N CA 1.152 54.091 53.050 -0.183 0.000 0.870 200 N CB -0.466 38.077 38.487 0.093 0.000 0.975 200 N HN 0.386 nan 8.380 nan 0.000 0.433 201 A N -0.545 121.858 122.820 -0.695 0.000 2.067 201 A HA 0.071 4.392 4.320 0.002 0.000 0.219 201 A C 1.964 179.183 177.584 -0.607 0.000 1.158 201 A CA 1.420 52.859 52.037 -0.997 0.000 0.661 201 A CB -0.708 17.856 19.000 -0.727 0.000 0.801 201 A HN 0.341 nan 8.150 nan 0.000 0.452 202 G N -1.077 107.424 108.800 -0.497 0.000 3.141 202 G HA2 0.428 4.389 3.960 0.002 0.000 0.218 202 G HA3 0.428 4.389 3.960 0.002 0.000 0.218 202 G C 0.223 174.872 174.900 -0.419 0.000 1.170 202 G CA -0.190 44.659 45.100 -0.417 0.000 0.769 202 G HN 0.346 nan 8.290 nan 0.000 0.546 203 L N 0.795 121.763 121.223 -0.426 0.000 2.346 203 L HA 0.417 4.758 4.340 0.002 0.000 0.274 203 L C -2.207 174.528 176.870 -0.224 0.000 1.007 203 L CA -2.097 52.556 54.840 -0.312 0.000 0.818 203 L CB 2.152 44.042 42.059 -0.281 0.000 1.284 203 L HN -0.119 nan 8.230 nan 0.000 0.424 204 P HA 0.184 nan 4.420 nan 0.000 0.271 204 P C -0.866 176.390 177.300 -0.073 0.000 1.218 204 P CA -0.431 62.607 63.100 -0.102 0.000 0.780 204 P CB 0.510 32.166 31.700 -0.073 0.000 0.901 205 K N 0.649 121.019 120.400 -0.050 0.000 2.219 205 K HA 0.417 4.738 4.320 0.002 0.000 0.258 205 K C 0.178 176.772 176.600 -0.009 0.000 1.008 205 K CA -0.084 56.193 56.287 -0.017 0.000 0.928 205 K CB 0.464 32.964 32.500 0.000 0.000 0.983 205 K HN 0.377 nan 8.250 nan 0.000 0.484 206 S N 1.327 117.031 115.700 0.005 0.000 2.619 206 S HA 0.463 4.934 4.470 0.002 0.000 0.280 206 S C -1.350 173.258 174.600 0.015 0.000 1.150 206 S CA -0.941 57.263 58.200 0.007 0.000 0.978 206 S CB 0.761 63.966 63.200 0.009 0.000 1.041 206 S HN 0.457 nan 8.310 nan 0.000 0.485 207 R N 2.957 123.464 120.500 0.012 0.000 2.725 207 R HA 0.465 4.806 4.340 0.002 0.000 0.277 207 R C -0.784 175.523 176.300 0.012 0.000 0.987 207 R CA -0.843 55.266 56.100 0.015 0.000 0.901 207 R CB 1.106 31.415 30.300 0.015 0.000 1.207 207 R HN 0.701 nan 8.270 nan 0.000 0.463 208 L N 3.770 125.001 121.223 0.014 0.000 2.506 208 L HA 0.119 4.460 4.340 0.002 0.000 0.281 208 L C -1.406 175.470 176.870 0.010 0.000 1.228 208 L CA -1.093 53.754 54.840 0.012 0.000 0.850 208 L CB -0.054 42.013 42.059 0.013 0.000 1.110 208 L HN 0.273 nan 8.230 nan 0.000 0.496 209 P HA 0.092 nan 4.420 nan 0.000 0.274 209 P C 0.736 178.042 177.300 0.009 0.000 1.231 209 P CA -0.419 62.685 63.100 0.008 0.000 0.790 209 P CB 0.934 32.638 31.700 0.006 0.000 0.951 210 L N 0.609 121.837 121.223 0.008 0.000 2.127 210 L HA -0.190 4.151 4.340 0.002 0.000 0.211 210 L C 2.571 179.446 176.870 0.009 0.000 1.089 210 L CA 1.518 56.364 54.840 0.009 0.000 0.757 210 L CB -0.714 41.351 42.059 0.009 0.000 0.899 210 L HN 0.569 nan 8.230 nan 0.000 0.434 211 E N 0.197 120.402 120.200 0.008 0.000 2.147 211 E HA -0.259 4.092 4.350 0.002 0.000 0.199 211 E C 1.755 178.360 176.600 0.008 0.000 1.005 211 E CA 2.162 58.566 56.400 0.007 0.000 0.810 211 E CB -0.031 29.672 29.700 0.006 0.000 0.736 211 E HN 0.466 nan 8.360 nan 0.000 0.460 212 T N -0.324 114.235 114.554 0.008 0.000 2.894 212 T HA -0.067 4.284 4.350 0.002 0.000 0.258 212 T C 1.876 176.582 174.700 0.010 0.000 1.043 212 T CA 1.820 63.925 62.100 0.009 0.000 1.141 212 T CB -0.172 68.701 68.868 0.009 0.000 0.873 212 T HN 0.418 nan 8.240 nan 0.000 0.449 213 T N -0.859 113.702 114.554 0.011 0.000 3.040 213 T HA 0.410 4.761 4.350 0.002 0.000 0.250 213 T C 0.154 174.862 174.700 0.013 0.000 1.058 213 T CA -0.369 61.738 62.100 0.012 0.000 0.988 213 T CB -0.065 68.811 68.868 0.013 0.000 0.993 213 T HN 0.167 nan 8.240 nan 0.000 0.519 214 L N 1.531 122.761 121.223 0.012 0.000 2.362 214 L HA 0.709 5.050 4.340 0.002 0.000 0.275 214 L C -1.289 175.589 176.870 0.012 0.000 0.998 214 L CA -0.234 54.614 54.840 0.013 0.000 0.820 214 L CB 2.378 44.444 42.059 0.013 0.000 1.270 214 L HN -0.056 nan 8.230 nan 0.000 0.415 215 T N 3.764 118.326 114.554 0.013 0.000 2.791 215 T HA 0.412 4.763 4.350 0.002 0.000 0.288 215 T C -0.711 173.997 174.700 0.013 0.000 0.999 215 T CA -0.410 61.697 62.100 0.012 0.000 0.952 215 T CB 0.732 69.608 68.868 0.013 0.000 0.938 215 T HN 0.621 nan 8.240 nan 0.000 0.444 216 E N 2.163 122.370 120.200 0.012 0.000 2.227 216 E HA 0.564 4.915 4.350 0.002 0.000 0.282 216 E C 0.081 176.688 176.600 0.012 0.000 1.015 216 E CA -0.747 55.660 56.400 0.012 0.000 0.823 216 E CB 1.299 31.006 29.700 0.011 0.000 1.081 216 E HN 0.477 nan 8.360 nan 0.000 0.396 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.121 4.120 0.002 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556