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 1m6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTNLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.856 174.900 -0.074 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 L N 1.767 122.915 121.223 -0.124 0.000 2.344 2 L HA 0.743 5.083 4.340 -0.001 0.000 0.272 2 L C 1.214 177.979 176.870 -0.176 0.000 1.035 2 L CA -0.603 54.022 54.840 -0.358 0.000 0.807 2 L CB 1.755 43.144 42.059 -1.117 0.000 1.237 2 L HN 0.375 nan 8.230 nan 0.000 0.442 3 S N -0.314 115.294 115.700 -0.153 0.000 2.608 3 S HA 0.135 4.605 4.470 -0.001 0.000 0.261 3 S C 0.548 175.177 174.600 0.049 0.000 1.314 3 S CA -0.453 57.730 58.200 -0.027 0.000 0.992 3 S CB 0.591 63.772 63.200 -0.032 0.000 0.935 3 S HN 0.599 nan 8.310 nan 0.000 0.564 4 D N 1.543 122.015 120.400 0.121 0.000 2.097 4 D HA 0.022 4.661 4.640 -0.001 0.000 0.195 4 D C 2.207 178.589 176.300 0.136 0.000 0.989 4 D CA 1.758 55.868 54.000 0.184 0.000 0.827 4 D CB -1.193 39.681 40.800 0.124 0.000 0.966 4 D HN 0.754 nan 8.370 nan 0.000 0.456 5 G N 0.790 109.628 108.800 0.063 0.000 2.513 5 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.219 5 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.219 5 G C 1.530 176.440 174.900 0.016 0.000 1.160 5 G CA 0.992 46.114 45.100 0.037 0.000 0.767 5 G HN 0.317 nan 8.290 nan 0.000 0.571 6 E N -0.497 119.671 120.200 -0.054 0.000 2.072 6 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 6 E C 2.234 178.762 176.600 -0.120 0.000 0.985 6 E CA 0.736 57.050 56.400 -0.142 0.000 0.801 6 E CB -0.216 29.314 29.700 -0.284 0.000 0.750 6 E HN 0.726 nan 8.360 nan 0.000 0.452 7 W N 1.196 122.503 121.300 0.012 0.000 2.338 7 W HA -0.236 4.424 4.660 -0.001 0.000 0.304 7 W C 2.659 179.192 176.519 0.024 0.000 1.212 7 W CA 0.889 58.241 57.345 0.012 0.000 1.264 7 W CB -0.123 29.338 29.460 0.002 0.000 1.142 7 W HN 0.136 nan 8.180 nan 0.000 0.512 8 Q N 0.659 120.606 119.800 0.246 0.000 2.124 8 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 8 Q C 1.918 177.998 176.000 0.134 0.000 0.977 8 Q CA 1.714 57.616 55.803 0.165 0.000 0.850 8 Q CB -0.630 28.176 28.738 0.114 0.000 0.901 8 Q HN 0.362 nan 8.270 nan 0.000 0.429 9 L N -1.034 120.250 121.223 0.103 0.000 2.093 9 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 9 L C 2.210 179.164 176.870 0.140 0.000 1.085 9 L CA 0.697 55.593 54.840 0.092 0.000 0.755 9 L CB -0.409 41.675 42.059 0.043 0.000 0.904 9 L HN 0.129 nan 8.230 nan 0.000 0.435 10 V N 0.168 120.176 119.914 0.156 0.000 2.261 10 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 10 V C 2.338 178.589 176.094 0.260 0.000 1.047 10 V CA 1.704 64.133 62.300 0.215 0.000 1.015 10 V CB -0.338 31.626 31.823 0.235 0.000 0.642 10 V HN 0.342 nan 8.190 nan 0.000 0.446 11 L N 0.171 121.544 121.223 0.249 0.000 2.201 11 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 11 L C 2.416 179.401 176.870 0.192 0.000 1.105 11 L CA 1.073 56.049 54.840 0.228 0.000 0.775 11 L CB -0.764 41.395 42.059 0.167 0.000 0.913 11 L HN 0.401 nan 8.230 nan 0.000 0.440 12 N N -0.026 118.762 118.700 0.147 0.000 2.069 12 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 12 N C 1.798 177.354 175.510 0.077 0.000 1.031 12 N CA 1.286 54.394 53.050 0.098 0.000 0.852 12 N CB -0.605 37.932 38.487 0.083 0.000 1.018 12 N HN 0.133 nan 8.380 nan 0.000 0.423 13 V N 0.319 120.304 119.914 0.118 0.000 2.548 13 V HA -0.087 4.032 4.120 -0.001 0.000 0.249 13 V C 1.818 177.905 176.094 -0.012 0.000 1.055 13 V CA 1.032 63.366 62.300 0.056 0.000 1.065 13 V CB -0.371 31.547 31.823 0.158 0.000 0.681 13 V HN 0.465 nan 8.190 nan 0.000 0.462 14 W N 0.870 122.135 121.300 -0.058 0.000 2.392 14 W HA -0.082 4.578 4.660 -0.000 0.000 0.279 14 W C 1.985 178.423 176.519 -0.136 0.000 1.225 14 W CA 1.183 58.468 57.345 -0.099 0.000 1.233 14 W CB -0.444 28.992 29.460 -0.040 0.000 1.122 14 W HN 0.439 nan 8.180 nan 0.000 0.561 15 G N 1.159 109.935 108.800 -0.041 0.000 2.469 15 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.220 15 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.220 15 G C 1.599 176.341 174.900 -0.263 0.000 1.136 15 G CA 0.905 45.939 45.100 -0.109 0.000 0.759 15 G HN 0.096 nan 8.290 nan 0.000 0.562 16 K N 0.246 120.417 120.400 -0.381 0.000 2.097 16 K HA 0.041 4.360 4.320 -0.001 0.000 0.205 16 K C 2.630 178.844 176.600 -0.644 0.000 1.050 16 K CA 0.637 56.615 56.287 -0.516 0.000 0.938 16 K CB -0.816 31.129 32.500 -0.925 0.000 0.718 16 K HN 0.304 nan 8.250 nan 0.000 0.442 17 V N 1.936 121.266 119.914 -0.973 0.000 2.295 17 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 17 V C 2.058 177.642 176.094 -0.851 0.000 1.049 17 V CA 1.719 63.162 62.300 -1.429 0.000 1.024 17 V CB -0.468 30.191 31.823 -1.940 0.000 0.648 17 V HN 0.372 nan 8.190 nan 0.000 0.447 18 E N 0.285 120.092 120.200 -0.654 0.000 2.267 18 E HA -0.162 4.188 4.350 -0.001 0.000 0.197 18 E C 2.052 178.539 176.600 -0.188 0.000 0.998 18 E CA 1.103 57.320 56.400 -0.306 0.000 0.830 18 E CB -0.267 29.352 29.700 -0.136 0.000 0.751 18 E HN 0.615 nan 8.360 nan 0.000 0.491 19 A N 1.090 123.793 122.820 -0.194 0.000 2.235 19 A HA -0.068 4.252 4.320 -0.001 0.000 0.208 19 A C 0.690 178.246 177.584 -0.046 0.000 1.172 19 A CA 0.722 52.703 52.037 -0.093 0.000 0.786 19 A CB 0.343 19.298 19.000 -0.074 0.000 0.804 19 A HN 0.125 nan 8.150 nan 0.000 0.479 20 D N -1.480 118.888 120.400 -0.053 0.000 3.250 20 D HA 0.157 4.796 4.640 -0.001 0.000 0.252 20 D C 0.592 176.928 176.300 0.060 0.000 1.342 20 D CA -0.171 53.855 54.000 0.043 0.000 0.807 20 D CB -0.240 40.637 40.800 0.128 0.000 1.449 20 D HN -0.145 nan 8.370 nan 0.000 0.610 21 V N 1.239 121.128 119.914 -0.042 0.000 2.287 21 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 21 V C 2.653 178.762 176.094 0.026 0.000 1.053 21 V CA 2.394 64.658 62.300 -0.059 0.000 1.027 21 V CB -0.746 31.053 31.823 -0.040 0.000 0.646 21 V HN 0.553 nan 8.190 nan 0.000 0.447 22 A N 0.353 123.192 122.820 0.030 0.000 1.930 22 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 22 A C 2.399 179.997 177.584 0.024 0.000 1.175 22 A CA 1.837 53.893 52.037 0.031 0.000 0.627 22 A CB -1.133 17.881 19.000 0.023 0.000 0.815 22 A HN 0.538 nan 8.150 nan 0.000 0.443 23 G N -1.231 107.585 108.800 0.027 0.000 2.402 23 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 23 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 23 G C 1.366 176.226 174.900 -0.068 0.000 1.162 23 G CA 1.230 46.311 45.100 -0.031 0.000 0.777 23 G HN 0.668 nan 8.290 nan 0.000 0.539 24 H N 0.184 119.200 119.070 -0.090 0.000 2.387 24 H HA 0.039 4.594 4.556 -0.001 0.000 0.299 24 H C 2.785 178.061 175.328 -0.087 0.000 1.090 24 H CA 1.288 57.272 56.048 -0.107 0.000 1.332 24 H CB -0.292 29.372 29.762 -0.164 0.000 1.386 24 H HN 0.353 nan 8.280 nan 0.000 0.516 25 G N -0.152 108.688 108.800 0.065 0.000 2.402 25 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.216 25 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.216 25 G C 1.573 176.461 174.900 -0.019 0.000 1.162 25 G CA 0.656 45.778 45.100 0.035 0.000 0.777 25 G HN 0.426 nan 8.290 nan 0.000 0.539 26 Q N 0.197 119.979 119.800 -0.031 0.000 2.084 26 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 26 Q C 2.356 178.292 176.000 -0.107 0.000 0.978 26 Q CA 1.587 57.346 55.803 -0.073 0.000 0.844 26 Q CB -0.167 28.531 28.738 -0.066 0.000 0.898 26 Q HN 0.631 nan 8.270 nan 0.000 0.426 27 E N -0.402 119.736 120.200 -0.104 0.000 2.110 27 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 27 E C 2.120 178.648 176.600 -0.119 0.000 0.988 27 E CA 1.294 57.621 56.400 -0.121 0.000 0.804 27 E CB 0.077 29.687 29.700 -0.151 0.000 0.745 27 E HN 0.198 nan 8.360 nan 0.000 0.458 28 V N 1.657 121.514 119.914 -0.095 0.000 2.255 28 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 28 V C 2.337 178.318 176.094 -0.189 0.000 1.051 28 V CA 1.552 63.798 62.300 -0.090 0.000 1.018 28 V CB -0.426 31.380 31.823 -0.029 0.000 0.641 28 V HN 0.296 nan 8.190 nan 0.000 0.445 29 L N -0.850 120.215 121.223 -0.263 0.000 2.083 29 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 29 L C 2.364 178.811 176.870 -0.705 0.000 1.083 29 L CA 1.640 56.116 54.840 -0.607 0.000 0.752 29 L CB -0.445 41.309 42.059 -0.508 0.000 0.899 29 L HN 0.299 nan 8.230 nan 0.000 0.433 30 I N -0.901 119.469 120.570 -0.333 0.000 2.286 30 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 30 I C 2.744 178.785 176.117 -0.128 0.000 1.115 30 I CA 0.752 61.952 61.300 -0.167 0.000 1.392 30 I CB -0.257 37.679 38.000 -0.107 0.000 1.065 30 I HN 0.243 nan 8.210 nan 0.000 0.418 31 R N 0.413 120.828 120.500 -0.142 0.000 2.073 31 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 31 R C 2.123 178.385 176.300 -0.063 0.000 1.120 31 R CA 1.130 57.179 56.100 -0.084 0.000 0.967 31 R CB -1.105 29.158 30.300 -0.062 0.000 0.862 31 R HN 0.239 nan 8.270 nan 0.000 0.436 32 L N 0.357 121.505 121.223 -0.125 0.000 1.956 32 L HA -0.166 4.174 4.340 -0.001 0.000 0.216 32 L C 2.005 178.890 176.870 0.026 0.000 1.073 32 L CA 1.913 56.708 54.840 -0.075 0.000 0.762 32 L CB -0.893 41.012 42.059 -0.258 0.000 0.889 32 L HN 0.002 nan 8.230 nan 0.000 0.433 33 F N 0.138 120.086 119.950 -0.004 0.000 2.134 33 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 33 F C 2.378 178.143 175.800 -0.060 0.000 1.097 33 F CA 1.088 59.069 58.000 -0.031 0.000 1.264 33 F CB -1.129 37.837 39.000 -0.057 0.000 1.001 33 F HN 0.111 nan 8.300 nan 0.000 0.479 34 K N -0.138 120.320 120.400 0.096 0.000 2.296 34 K HA 0.092 4.411 4.320 -0.001 0.000 0.200 34 K C 2.287 178.841 176.600 -0.078 0.000 1.048 34 K CA 0.962 57.251 56.287 0.003 0.000 0.966 34 K CB -0.804 31.687 32.500 -0.016 0.000 0.754 34 K HN 0.367 nan 8.250 nan 0.000 0.466 35 G N 0.137 108.867 108.800 -0.117 0.000 2.510 35 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.212 35 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.212 35 G C 0.479 174.990 174.900 -0.647 0.000 1.151 35 G CA 0.054 44.951 45.100 -0.339 0.000 0.817 35 G HN 0.283 nan 8.290 nan 0.000 0.534 36 H N 0.082 119.040 119.070 -0.186 0.000 2.607 36 H HA 0.206 4.762 4.556 -0.001 0.000 0.248 36 H C -2.061 173.205 175.328 -0.104 0.000 1.355 36 H CA -1.350 54.531 56.048 -0.277 0.000 1.524 36 H CB 2.159 31.530 29.762 -0.651 0.000 1.563 36 H HN 0.083 nan 8.280 nan 0.000 0.509 37 P HA -0.232 nan 4.420 nan 0.000 0.217 37 P C 1.818 179.139 177.300 0.035 0.000 1.148 37 P CA 1.266 64.379 63.100 0.022 0.000 0.828 37 P CB 0.403 32.096 31.700 -0.011 0.000 0.783 38 E N -0.041 120.190 120.200 0.053 0.000 2.204 38 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 38 E C 1.467 178.118 176.600 0.085 0.000 0.990 38 E CA 2.113 58.572 56.400 0.098 0.000 0.821 38 E CB -1.659 28.155 29.700 0.190 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.242 114.301 114.554 -0.020 0.000 2.867 39 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 39 T C 2.003 176.850 174.700 0.245 0.000 1.057 39 T CA 0.937 63.017 62.100 -0.033 0.000 1.136 39 T CB -0.443 68.409 68.868 -0.027 0.000 0.874 39 T HN 0.112 nan 8.240 nan 0.000 0.466 40 L N 1.898 123.168 121.223 0.077 0.000 2.129 40 L HA -0.056 4.283 4.340 -0.001 0.000 0.212 40 L C 2.326 179.163 176.870 -0.055 0.000 1.087 40 L CA 1.721 56.375 54.840 -0.309 0.000 0.757 40 L CB -0.730 41.049 42.059 -0.466 0.000 0.896 40 L HN 0.373 nan 8.230 nan 0.000 0.434 41 E N -1.051 119.162 120.200 0.021 0.000 2.338 41 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 41 E C 1.542 178.166 176.600 0.041 0.000 1.007 41 E CA 0.427 56.844 56.400 0.029 0.000 0.849 41 E CB -0.037 29.695 29.700 0.053 0.000 0.774 41 E HN 0.377 nan 8.360 nan 0.000 0.506 42 K N 0.229 120.674 120.400 0.075 0.000 2.486 42 K HA 0.037 4.356 4.320 -0.001 0.000 0.194 42 K C -0.148 176.286 176.600 -0.276 0.000 1.033 42 K CA 0.383 56.629 56.287 -0.067 0.000 1.004 42 K CB 0.156 32.625 32.500 -0.053 0.000 0.798 42 K HN 0.085 nan 8.250 nan 0.000 0.495 43 F N 1.622 121.487 119.950 -0.141 0.000 2.293 43 F HA 0.162 4.688 4.527 -0.001 0.000 0.370 43 F C 1.017 176.612 175.800 -0.340 0.000 1.090 43 F CA -0.790 57.005 58.000 -0.342 0.000 1.133 43 F CB 1.097 39.732 39.000 -0.608 0.000 1.360 43 F HN -0.156 nan 8.300 nan 0.000 0.489 44 D N 1.782 122.102 120.400 -0.134 0.000 2.182 44 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 44 D C 1.645 177.893 176.300 -0.087 0.000 0.986 44 D CA 1.404 55.350 54.000 -0.090 0.000 0.847 44 D CB 0.099 40.866 40.800 -0.055 0.000 0.942 44 D HN 0.476 nan 8.370 nan 0.000 0.467 45 K N -0.271 120.033 120.400 -0.160 0.000 2.504 45 K HA -0.020 4.299 4.320 -0.001 0.000 0.195 45 K C 0.445 177.118 176.600 0.123 0.000 1.036 45 K CA 0.387 56.663 56.287 -0.018 0.000 0.984 45 K CB 0.102 32.559 32.500 -0.072 0.000 0.788 45 K HN 0.104 nan 8.250 nan 0.000 0.488 46 F N 0.565 120.409 119.950 -0.176 0.000 2.708 46 F HA 0.213 4.740 4.527 -0.001 0.000 0.300 46 F C 0.905 176.277 175.800 -0.714 0.000 1.118 46 F CA -0.630 57.116 58.000 -0.424 0.000 1.307 46 F CB 0.429 39.201 39.000 -0.380 0.000 0.986 46 F HN -0.195 nan 8.300 nan 0.000 0.522 47 K N -0.081 119.985 120.400 -0.558 0.000 2.148 47 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 47 K C 1.655 178.010 176.600 -0.409 0.000 1.050 47 K CA 1.168 57.227 56.287 -0.382 0.000 0.942 47 K CB -0.881 31.515 32.500 -0.173 0.000 0.724 47 K HN 0.494 nan 8.250 nan 0.000 0.446 48 H N 0.027 119.107 119.070 0.017 0.000 2.547 48 H HA 0.134 4.689 4.556 -0.001 0.000 0.266 48 H C 0.323 175.643 175.328 -0.013 0.000 0.988 48 H CA -0.104 55.946 56.048 0.004 0.000 1.147 48 H CB -0.433 29.337 29.762 0.013 0.000 1.365 48 H HN 0.002 nan 8.280 nan 0.000 0.589 49 L N 2.586 123.735 121.223 -0.122 0.000 2.404 49 L HA 0.088 4.428 4.340 -0.001 0.000 0.277 49 L C 0.481 177.317 176.870 -0.057 0.000 1.184 49 L CA -0.258 54.572 54.840 -0.017 0.000 1.013 49 L CB 0.418 42.417 42.059 -0.100 0.000 1.318 49 L HN -0.067 nan 8.230 nan 0.000 0.435 50 K N 0.898 121.289 120.400 -0.015 0.000 2.458 50 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 50 K C 0.450 177.036 176.600 -0.023 0.000 1.024 50 K CA 0.023 56.295 56.287 -0.024 0.000 1.108 50 K CB 0.047 32.543 32.500 -0.007 0.000 0.846 50 K HN 0.624 nan 8.250 nan 0.000 0.518 51 S N -2.329 113.356 115.700 -0.025 0.000 2.615 51 S HA 0.249 4.719 4.470 -0.001 0.000 0.269 51 S C 0.813 175.397 174.600 -0.026 0.000 1.161 51 S CA -0.828 57.358 58.200 -0.023 0.000 0.817 51 S CB 1.758 64.947 63.200 -0.019 0.000 1.131 51 S HN 0.037 nan 8.310 nan 0.000 0.467 52 E N 0.473 120.658 120.200 -0.025 0.000 2.110 52 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 52 E C 0.837 177.416 176.600 -0.035 0.000 0.988 52 E CA 1.725 58.108 56.400 -0.028 0.000 0.804 52 E CB -0.218 29.464 29.700 -0.030 0.000 0.745 52 E HN 0.658 nan 8.360 nan 0.000 0.458 53 D N 0.571 120.952 120.400 -0.031 0.000 2.123 53 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 53 D C 1.735 178.016 176.300 -0.033 0.000 0.992 53 D CA 1.171 55.153 54.000 -0.031 0.000 0.833 53 D CB -0.087 40.698 40.800 -0.025 0.000 0.954 53 D HN 0.382 nan 8.370 nan 0.000 0.455 54 E N -0.044 120.139 120.200 -0.028 0.000 2.072 54 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 54 E C 2.301 178.871 176.600 -0.049 0.000 0.985 54 E CA 0.629 57.014 56.400 -0.025 0.000 0.801 54 E CB -0.050 29.647 29.700 -0.004 0.000 0.750 54 E HN 0.286 nan 8.360 nan 0.000 0.452 55 M N 0.644 120.206 119.600 -0.063 0.000 2.080 55 M HA -0.201 4.278 4.480 -0.001 0.000 0.260 55 M C 2.156 178.396 176.300 -0.100 0.000 1.068 55 M CA 1.540 56.780 55.300 -0.100 0.000 1.109 55 M CB -0.244 32.319 32.600 -0.062 0.000 1.342 55 M HN -0.054 nan 8.290 nan 0.000 0.405 56 K N 0.099 120.456 120.400 -0.072 0.000 2.209 56 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 56 K C 1.906 178.470 176.600 -0.060 0.000 1.048 56 K CA 1.283 57.530 56.287 -0.067 0.000 0.940 56 K CB -0.137 32.330 32.500 -0.055 0.000 0.729 56 K HN 0.311 nan 8.250 nan 0.000 0.451 57 A N 0.797 123.585 122.820 -0.053 0.000 2.123 57 A HA -0.006 4.314 4.320 -0.001 0.000 0.214 57 A C 1.123 178.681 177.584 -0.044 0.000 1.152 57 A CA 0.137 52.150 52.037 -0.041 0.000 0.728 57 A CB 0.075 19.056 19.000 -0.032 0.000 0.814 57 A HN 0.153 nan 8.150 nan 0.000 0.464 58 S N 1.035 116.695 115.700 -0.068 0.000 2.466 58 S HA 0.059 4.529 4.470 -0.001 0.000 0.286 58 S C 1.123 175.697 174.600 -0.044 0.000 1.221 58 S CA 0.231 58.389 58.200 -0.070 0.000 1.091 58 S CB 0.002 63.104 63.200 -0.163 0.000 0.956 58 S HN 0.603 nan 8.310 nan 0.000 0.501 59 E N 3.129 123.330 120.200 0.002 0.000 2.150 59 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 59 E C 1.023 177.672 176.600 0.082 0.000 0.985 59 E CA 0.898 57.316 56.400 0.030 0.000 0.814 59 E CB -0.166 29.555 29.700 0.036 0.000 0.752 59 E HN 0.660 nan 8.360 nan 0.000 0.466 60 D N 1.355 121.837 120.400 0.137 0.000 2.117 60 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 60 D C 1.979 178.484 176.300 0.343 0.000 0.982 60 D CA 0.519 54.706 54.000 0.312 0.000 0.828 60 D CB -0.059 40.993 40.800 0.419 0.000 0.967 60 D HN 0.204 nan 8.370 nan 0.000 0.464 61 L N 0.395 121.581 121.223 -0.062 0.000 2.046 61 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 61 L C 2.335 179.200 176.870 -0.007 0.000 1.077 61 L CA 1.589 56.231 54.840 -0.330 0.000 0.747 61 L CB -0.263 41.422 42.059 -0.624 0.000 0.896 61 L HN -0.053 nan 8.230 nan 0.000 0.432 62 K N -0.241 120.157 120.400 -0.002 0.000 2.097 62 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 62 K C 2.035 178.686 176.600 0.085 0.000 1.049 62 K CA 1.371 57.672 56.287 0.023 0.000 0.933 62 K CB 0.058 32.558 32.500 0.000 0.000 0.717 62 K HN 0.337 nan 8.250 nan 0.000 0.442 63 K N -0.509 119.973 120.400 0.136 0.000 2.057 63 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 63 K C 2.070 178.752 176.600 0.137 0.000 1.050 63 K CA 1.132 57.491 56.287 0.121 0.000 0.935 63 K CB -0.284 32.285 32.500 0.115 0.000 0.715 63 K HN 0.403 nan 8.250 nan 0.000 0.439 64 H N 0.027 119.193 119.070 0.160 0.000 2.389 64 H HA -0.044 4.512 4.556 -0.001 0.000 0.299 64 H C 2.321 177.738 175.328 0.147 0.000 1.081 64 H CA 1.381 57.550 56.048 0.202 0.000 1.345 64 H CB 0.043 30.006 29.762 0.336 0.000 1.393 64 H HN 0.363 nan 8.280 nan 0.000 0.520 65 G N 0.787 109.714 108.800 0.212 0.000 2.408 65 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 65 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 65 G C 1.600 176.561 174.900 0.102 0.000 1.150 65 G CA 0.492 45.661 45.100 0.114 0.000 0.776 65 G HN 0.411 nan 8.290 nan 0.000 0.542 66 N N 0.198 118.951 118.700 0.089 0.000 2.084 66 N HA -0.130 4.610 4.740 -0.001 0.000 0.190 66 N C 2.149 177.707 175.510 0.079 0.000 1.030 66 N CA 1.779 54.872 53.050 0.071 0.000 0.849 66 N CB -0.181 38.339 38.487 0.055 0.000 1.012 66 N HN 0.204 nan 8.380 nan 0.000 0.423 67 T N 1.399 115.999 114.554 0.075 0.000 2.684 67 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 67 T C 1.713 176.474 174.700 0.101 0.000 1.036 67 T CA 1.239 63.381 62.100 0.070 0.000 1.148 67 T CB -0.557 68.329 68.868 0.029 0.000 0.863 67 T HN 0.365 nan 8.240 nan 0.000 0.436 68 N N 1.528 120.308 118.700 0.133 0.000 2.025 68 N HA -0.077 4.663 4.740 -0.001 0.000 0.194 68 N C 1.855 177.431 175.510 0.110 0.000 1.044 68 N CA 1.568 54.701 53.050 0.139 0.000 0.851 68 N CB -0.576 38.015 38.487 0.173 0.000 1.036 68 N HN 0.373 nan 8.380 nan 0.000 0.422 69 L N 0.188 121.493 121.223 0.136 0.000 2.201 69 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 69 L C 2.266 179.278 176.870 0.236 0.000 1.105 69 L CA 1.022 55.994 54.840 0.219 0.000 0.775 69 L CB -0.770 41.420 42.059 0.217 0.000 0.913 69 L HN 0.198 nan 8.230 nan 0.000 0.440 70 T N 0.248 114.892 114.554 0.150 0.000 2.720 70 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 70 T C 2.041 176.793 174.700 0.086 0.000 1.037 70 T CA 1.445 63.623 62.100 0.131 0.000 1.144 70 T CB -0.134 68.784 68.868 0.084 0.000 0.864 70 T HN 0.466 nan 8.240 nan 0.000 0.444 71 A N 1.076 123.931 122.820 0.058 0.000 1.898 71 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 71 A C 2.219 179.761 177.584 -0.070 0.000 1.181 71 A CA 1.133 53.178 52.037 0.013 0.000 0.620 71 A CB -0.729 18.294 19.000 0.038 0.000 0.819 71 A HN 0.413 nan 8.150 nan 0.000 0.442 72 L N 0.188 121.343 121.223 -0.112 0.000 2.046 72 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 72 L C 2.354 178.946 176.870 -0.463 0.000 1.077 72 L CA 2.271 56.913 54.840 -0.330 0.000 0.747 72 L CB -1.010 40.849 42.059 -0.332 0.000 0.896 72 L HN 0.290 nan 8.230 nan 0.000 0.432 73 G N -1.084 107.521 108.800 -0.325 0.000 2.422 73 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 73 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 73 G C 1.529 176.252 174.900 -0.294 0.000 1.146 73 G CA 0.557 45.355 45.100 -0.503 0.000 0.769 73 G HN 0.591 nan 8.290 nan 0.000 0.547 74 G N 0.962 109.681 108.800 -0.135 0.000 2.442 74 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.219 74 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.219 74 G C 1.762 176.585 174.900 -0.128 0.000 1.141 74 G CA 0.823 45.867 45.100 -0.094 0.000 0.763 74 G HN 0.451 nan 8.290 nan 0.000 0.554 75 I N 0.280 120.750 120.570 -0.166 0.000 2.202 75 I HA -0.092 4.077 4.170 -0.001 0.000 0.242 75 I C 2.699 178.722 176.117 -0.155 0.000 1.091 75 I CA 0.614 61.831 61.300 -0.139 0.000 1.368 75 I CB -0.198 37.689 38.000 -0.188 0.000 1.058 75 I HN 0.120 nan 8.210 nan 0.000 0.410 76 L N 0.464 121.508 121.223 -0.299 0.000 2.042 76 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 76 L C 2.424 179.130 176.870 -0.273 0.000 1.076 76 L CA 1.506 56.190 54.840 -0.260 0.000 0.749 76 L CB -0.649 41.115 42.059 -0.490 0.000 0.893 76 L HN 0.188 nan 8.230 nan 0.000 0.432 77 K N -0.155 120.089 120.400 -0.260 0.000 2.280 77 K HA -0.124 4.196 4.320 -0.001 0.000 0.202 77 K C 1.688 178.152 176.600 -0.228 0.000 1.047 77 K CA 0.711 56.881 56.287 -0.195 0.000 0.942 77 K CB 0.045 32.474 32.500 -0.117 0.000 0.739 77 K HN 0.096 nan 8.250 nan 0.000 0.457 78 K N 1.231 121.496 120.400 -0.225 0.000 2.487 78 K HA 0.049 4.368 4.320 -0.001 0.000 0.192 78 K C 0.333 176.685 176.600 -0.413 0.000 1.027 78 K CA 0.327 56.489 56.287 -0.209 0.000 1.054 78 K CB 0.087 32.546 32.500 -0.069 0.000 0.824 78 K HN 0.176 nan 8.250 nan 0.000 0.510 79 K N -1.422 118.501 120.400 -0.796 0.000 1.779 79 K HA -0.260 4.059 4.320 -0.001 0.000 0.128 79 K C 1.293 177.233 176.600 -1.100 0.000 1.288 79 K CA 1.545 56.754 56.287 -1.796 0.000 0.398 79 K CB -1.719 29.765 32.500 -1.694 0.000 0.609 79 K HN 0.355 nan 8.250 nan 0.000 0.874 80 G N 1.021 109.366 108.800 -0.758 0.000 2.956 80 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.207 80 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.207 80 G C -0.098 174.297 174.900 -0.842 0.000 1.162 80 G CA 0.667 45.446 45.100 -0.535 0.000 0.796 80 G HN 0.465 nan 8.290 nan 0.000 0.527 81 H N -0.984 117.873 119.070 -0.354 0.000 2.439 81 H HA 0.235 4.790 4.556 -0.001 0.000 0.228 81 H C 0.355 175.610 175.328 -0.121 0.000 1.423 81 H CA -0.602 55.317 56.048 -0.214 0.000 1.386 81 H CB 0.052 29.727 29.762 -0.145 0.000 1.641 81 H HN 0.594 nan 8.280 nan 0.000 0.508 82 H N -0.681 118.388 119.070 -0.001 0.000 2.785 82 H HA 0.167 4.723 4.556 -0.001 0.000 0.268 82 H C 1.295 176.636 175.328 0.022 0.000 1.153 82 H CA -0.124 55.918 56.048 -0.009 0.000 1.111 82 H CB 0.797 30.543 29.762 -0.027 0.000 1.633 82 H HN 0.332 nan 8.280 nan 0.000 0.576 83 E N 2.516 122.857 120.200 0.235 0.000 2.070 83 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 83 E C 2.104 178.775 176.600 0.119 0.000 1.004 83 E CA 1.663 58.173 56.400 0.183 0.000 0.805 83 E CB -0.078 29.691 29.700 0.115 0.000 0.744 83 E HN 0.590 nan 8.360 nan 0.000 0.451 84 A N 0.767 123.642 122.820 0.092 0.000 1.908 84 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 84 A C 2.007 179.626 177.584 0.058 0.000 1.181 84 A CA 1.955 54.029 52.037 0.063 0.000 0.627 84 A CB -0.468 18.559 19.000 0.046 0.000 0.818 84 A HN 0.257 nan 8.150 nan 0.000 0.445 85 E N -0.611 119.626 120.200 0.062 0.000 2.158 85 E HA 0.003 4.352 4.350 -0.001 0.000 0.191 85 E C 1.881 178.505 176.600 0.040 0.000 0.982 85 E CA 0.709 57.135 56.400 0.042 0.000 0.823 85 E CB -0.259 29.456 29.700 0.024 0.000 0.766 85 E HN 0.595 nan 8.360 nan 0.000 0.468 86 L N 0.276 121.518 121.223 0.032 0.000 2.072 86 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 86 L C 1.957 178.854 176.870 0.044 0.000 1.079 86 L CA 1.279 56.123 54.840 0.006 0.000 0.752 86 L CB -0.362 41.644 42.059 -0.090 0.000 0.906 86 L HN 0.131 nan 8.230 nan 0.000 0.436 87 T N 0.952 115.542 114.554 0.060 0.000 2.597 87 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 87 T C -0.667 174.079 174.700 0.077 0.000 1.053 87 T CA 2.078 64.219 62.100 0.069 0.000 1.165 87 T CB -1.452 67.454 68.868 0.064 0.000 0.863 87 T HN 0.354 nan 8.240 nan 0.000 0.427 88 P HA -0.017 nan 4.420 nan 0.000 0.218 88 P C 1.680 179.054 177.300 0.123 0.000 1.148 88 P CA 0.775 63.924 63.100 0.081 0.000 0.822 88 P CB -0.182 31.561 31.700 0.071 0.000 0.784 89 L N -0.291 121.016 121.223 0.140 0.000 2.072 89 L HA 0.018 4.357 4.340 -0.001 0.000 0.205 89 L C 2.473 179.497 176.870 0.256 0.000 1.079 89 L CA 1.827 56.796 54.840 0.214 0.000 0.752 89 L CB -1.359 40.778 42.059 0.128 0.000 0.906 89 L HN -0.116 nan 8.230 nan 0.000 0.436 90 A N -1.222 121.699 122.820 0.168 0.000 1.930 90 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 90 A C 2.139 179.829 177.584 0.176 0.000 1.175 90 A CA 1.606 53.795 52.037 0.254 0.000 0.627 90 A CB -0.511 18.612 19.000 0.205 0.000 0.815 90 A HN 0.611 nan 8.150 nan 0.000 0.443 91 Q N 0.173 120.035 119.800 0.103 0.000 1.985 91 Q HA -0.216 4.123 4.340 -0.001 0.000 0.207 91 Q C 2.571 178.529 176.000 -0.069 0.000 0.996 91 Q CA 2.477 58.292 55.803 0.020 0.000 0.851 91 Q CB -0.409 28.346 28.738 0.029 0.000 0.921 91 Q HN 0.843 nan 8.270 nan 0.000 0.418 92 S N -0.056 115.625 115.700 -0.032 0.000 2.370 92 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 92 S C 1.645 175.999 174.600 -0.410 0.000 1.033 92 S CA 1.595 59.650 58.200 -0.243 0.000 1.011 92 S CB -0.511 62.605 63.200 -0.141 0.000 0.852 92 S HN 0.405 nan 8.310 nan 0.000 0.457 93 H N 1.578 120.613 119.070 -0.059 0.000 2.428 93 H HA 0.378 4.933 4.556 -0.001 0.000 0.296 93 H C 2.429 177.637 175.328 -0.201 0.000 1.062 93 H CA 1.258 57.340 56.048 0.056 0.000 1.350 93 H CB -0.444 29.464 29.762 0.243 0.000 1.403 93 H HN 0.598 nan 8.280 nan 0.000 0.533 94 A N -0.150 122.412 122.820 -0.431 0.000 1.903 94 A HA -0.100 4.219 4.320 -0.001 0.000 0.213 94 A C 2.408 179.364 177.584 -1.047 0.000 1.185 94 A CA 1.690 53.061 52.037 -1.111 0.000 0.628 94 A CB -0.675 17.425 19.000 -1.500 0.000 0.830 94 A HN 0.545 nan 8.150 nan 0.000 0.446 95 T N -2.145 111.996 114.554 -0.688 0.000 2.914 95 T HA 0.051 4.401 4.350 -0.001 0.000 0.240 95 T C 1.892 176.373 174.700 -0.365 0.000 1.025 95 T CA 1.228 63.050 62.100 -0.463 0.000 1.198 95 T CB -0.337 68.407 68.868 -0.207 0.000 0.892 95 T HN 0.303 nan 8.240 nan 0.000 0.417 96 K N 0.328 120.474 120.400 -0.422 0.000 2.057 96 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 96 K C 2.414 178.788 176.600 -0.378 0.000 1.050 96 K CA 1.447 57.474 56.287 -0.432 0.000 0.935 96 K CB -0.139 31.970 32.500 -0.651 0.000 0.715 96 K HN 0.534 nan 8.250 nan 0.000 0.439 97 H N 0.204 119.118 119.070 -0.260 0.000 2.592 97 H HA 0.198 4.754 4.556 -0.001 0.000 0.265 97 H C -0.114 175.089 175.328 -0.208 0.000 0.955 97 H CA 0.295 56.182 56.048 -0.268 0.000 1.175 97 H CB 0.361 29.884 29.762 -0.397 0.000 1.433 97 H HN 0.040 nan 8.280 nan 0.000 0.537 98 K N 0.871 121.184 120.400 -0.145 0.000 3.244 98 K HA -0.121 4.199 4.320 -0.001 0.000 0.270 98 K C -0.862 175.696 176.600 -0.070 0.000 1.016 98 K CA 0.130 56.326 56.287 -0.152 0.000 0.754 98 K CB -1.195 31.235 32.500 -0.116 0.000 1.326 98 K HN 0.133 nan 8.250 nan 0.000 0.465 99 I N 1.729 122.303 120.570 0.007 0.000 2.307 99 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 99 I C -1.568 174.611 176.117 0.103 0.000 1.021 99 I CA -2.885 58.485 61.300 0.115 0.000 1.224 99 I CB 0.099 38.281 38.000 0.303 0.000 1.376 99 I HN -0.019 nan 8.210 nan 0.000 0.470 100 P HA 0.132 nan 4.420 nan 0.000 0.272 100 P C 1.237 178.481 177.300 -0.093 0.000 1.223 100 P CA -0.259 62.775 63.100 -0.111 0.000 0.784 100 P CB 1.520 33.013 31.700 -0.345 0.000 0.923 101 V N 2.624 122.475 119.914 -0.104 0.000 2.324 101 V HA -0.285 3.835 4.120 -0.001 0.000 0.250 101 V C 2.645 178.616 176.094 -0.205 0.000 1.060 101 V CA 2.430 64.600 62.300 -0.216 0.000 1.042 101 V CB -1.177 30.502 31.823 -0.241 0.000 0.650 101 V HN 0.723 nan 8.190 nan 0.000 0.450 102 K N -0.955 119.303 120.400 -0.235 0.000 2.113 102 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 102 K C 2.130 178.435 176.600 -0.493 0.000 1.047 102 K CA 1.963 58.028 56.287 -0.369 0.000 0.928 102 K CB -0.236 32.067 32.500 -0.328 0.000 0.716 102 K HN 0.476 nan 8.250 nan 0.000 0.446 103 Y N 0.801 120.883 120.300 -0.363 0.000 2.373 103 Y HA -0.044 4.505 4.550 -0.001 0.000 0.293 103 Y C 1.873 177.702 175.900 -0.118 0.000 1.129 103 Y CA 0.463 58.437 58.100 -0.211 0.000 1.226 103 Y CB -0.366 38.142 38.460 0.080 0.000 1.000 103 Y HN 0.039 nan 8.280 nan 0.000 0.549 104 L N -0.409 120.840 121.223 0.043 0.000 2.131 104 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 104 L C 2.112 178.990 176.870 0.014 0.000 1.092 104 L CA 1.357 56.224 54.840 0.046 0.000 0.759 104 L CB -0.492 41.532 42.059 -0.058 0.000 0.903 104 L HN 0.196 nan 8.230 nan 0.000 0.435 105 E N -0.072 120.055 120.200 -0.122 0.000 2.051 105 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 105 E C 2.163 178.755 176.600 -0.013 0.000 0.991 105 E CA 1.165 57.505 56.400 -0.101 0.000 0.799 105 E CB -0.148 29.426 29.700 -0.210 0.000 0.748 105 E HN 0.323 nan 8.360 nan 0.000 0.449 106 F N 0.860 120.780 119.950 -0.049 0.000 2.134 106 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 106 F C 2.291 178.070 175.800 -0.034 0.000 1.097 106 F CA 0.583 58.475 58.000 -0.179 0.000 1.264 106 F CB -0.679 38.018 39.000 -0.504 0.000 1.001 106 F HN 0.020 nan 8.300 nan 0.000 0.479 107 I N -0.949 119.737 120.570 0.193 0.000 2.439 107 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 107 I C 2.224 178.419 176.117 0.130 0.000 1.139 107 I CA 0.836 62.224 61.300 0.146 0.000 1.438 107 I CB -0.199 37.890 38.000 0.148 0.000 1.085 107 I HN 0.008 nan 8.210 nan 0.000 0.427 108 S N 0.527 116.309 115.700 0.136 0.000 2.368 108 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 108 S C 1.768 176.447 174.600 0.132 0.000 1.030 108 S CA 1.352 59.630 58.200 0.130 0.000 0.999 108 S CB -0.257 63.021 63.200 0.131 0.000 0.844 108 S HN 0.508 nan 8.310 nan 0.000 0.459 109 E N 0.964 121.253 120.200 0.148 0.000 2.110 109 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 109 E C 2.340 179.020 176.600 0.134 0.000 0.988 109 E CA 1.029 57.522 56.400 0.155 0.000 0.804 109 E CB -0.215 29.608 29.700 0.204 0.000 0.745 109 E HN 0.514 nan 8.360 nan 0.000 0.458 110 A N 1.062 123.954 122.820 0.121 0.000 1.930 110 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 110 A C 2.134 179.751 177.584 0.055 0.000 1.175 110 A CA 0.854 52.935 52.037 0.074 0.000 0.627 110 A CB -0.475 18.549 19.000 0.040 0.000 0.815 110 A HN 0.121 nan 8.150 nan 0.000 0.443 111 I N 0.069 120.684 120.570 0.075 0.000 2.226 111 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 111 I C 2.164 178.315 176.117 0.057 0.000 1.100 111 I CA 0.895 62.238 61.300 0.073 0.000 1.374 111 I CB -0.239 37.826 38.000 0.109 0.000 1.057 111 I HN 0.247 nan 8.210 nan 0.000 0.413 112 I N 0.535 121.170 120.570 0.108 0.000 2.179 112 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 112 I C 2.566 178.753 176.117 0.116 0.000 1.088 112 I CA 1.745 63.147 61.300 0.169 0.000 1.357 112 I CB -1.365 36.783 38.000 0.247 0.000 1.051 112 I HN 0.384 nan 8.210 nan 0.000 0.409 113 Q N 0.101 119.956 119.800 0.093 0.000 2.096 113 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 113 Q C 2.423 178.421 176.000 -0.002 0.000 0.982 113 Q CA 1.442 57.281 55.803 0.060 0.000 0.850 113 Q CB -0.258 28.506 28.738 0.044 0.000 0.901 113 Q HN 0.337 nan 8.270 nan 0.000 0.422 114 V N 1.142 121.037 119.914 -0.032 0.000 2.295 114 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 114 V C 2.183 178.198 176.094 -0.132 0.000 1.049 114 V CA 1.615 63.864 62.300 -0.085 0.000 1.024 114 V CB -0.531 31.251 31.823 -0.068 0.000 0.648 114 V HN 0.352 nan 8.190 nan 0.000 0.447 115 L N -0.388 120.729 121.223 -0.178 0.000 2.046 115 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 115 L C 2.656 179.336 176.870 -0.318 0.000 1.077 115 L CA 1.896 56.523 54.840 -0.355 0.000 0.747 115 L CB -0.618 40.845 42.059 -0.994 0.000 0.896 115 L HN 0.368 nan 8.230 nan 0.000 0.432 116 Q N -0.195 119.530 119.800 -0.124 0.000 2.079 116 Q HA -0.200 4.140 4.340 -0.001 0.000 0.200 116 Q C 2.367 178.390 176.000 0.039 0.000 0.974 116 Q CA 2.223 58.142 55.803 0.192 0.000 0.840 116 Q CB -0.280 28.620 28.738 0.270 0.000 0.898 116 Q HN 0.345 nan 8.270 nan 0.000 0.430 117 S N -0.799 114.875 115.700 -0.044 0.000 2.387 117 S HA -0.079 4.390 4.470 -0.001 0.000 0.226 117 S C 1.595 176.089 174.600 -0.177 0.000 1.026 117 S CA 1.198 59.346 58.200 -0.087 0.000 0.972 117 S CB -0.071 63.074 63.200 -0.093 0.000 0.814 117 S HN 0.454 nan 8.310 nan 0.000 0.477 118 K N -0.567 119.640 120.400 -0.322 0.000 2.262 118 K HA 0.115 4.434 4.320 -0.001 0.000 0.200 118 K C 0.114 176.267 176.600 -0.745 0.000 1.049 118 K CA 0.561 56.495 56.287 -0.588 0.000 0.979 118 K CB 0.127 32.119 32.500 -0.847 0.000 0.773 118 K HN 0.487 nan 8.250 nan 0.000 0.474 119 H N -0.267 118.790 119.070 -0.022 0.000 2.716 119 H HA 0.154 4.709 4.556 -0.001 0.000 0.230 119 H C -2.215 173.169 175.328 0.093 0.000 1.401 119 H CA -1.653 54.406 56.048 0.019 0.000 1.168 119 H CB 0.703 30.468 29.762 0.005 0.000 1.935 119 H HN 0.023 nan 8.280 nan 0.000 0.538 120 P HA -0.146 nan 4.420 nan 0.000 0.216 120 P C 1.819 179.205 177.300 0.143 0.000 1.153 120 P CA 1.517 64.701 63.100 0.140 0.000 0.858 120 P CB -0.005 31.737 31.700 0.070 0.000 0.789 121 G N -0.547 108.324 108.800 0.118 0.000 2.448 121 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 121 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 121 G C 1.318 176.290 174.900 0.119 0.000 1.135 121 G CA 0.481 45.640 45.100 0.097 0.000 0.784 121 G HN 0.215 nan 8.290 nan 0.000 0.543 122 D N -0.911 119.591 120.400 0.170 0.000 2.350 122 D HA 0.070 4.710 4.640 -0.001 0.000 0.213 122 D C -0.305 176.154 176.300 0.265 0.000 1.031 122 D CA -0.073 54.029 54.000 0.169 0.000 0.861 122 D CB 0.336 41.214 40.800 0.129 0.000 0.926 122 D HN 0.233 nan 8.370 nan 0.000 0.520 123 F N 1.395 121.390 119.950 0.074 0.000 2.530 123 F HA 0.401 4.928 4.527 -0.001 0.000 0.318 123 F C 0.700 176.528 175.800 0.046 0.000 1.356 123 F CA -0.889 57.151 58.000 0.068 0.000 1.135 123 F CB 0.297 39.354 39.000 0.096 0.000 1.315 123 F HN -0.282 nan 8.300 nan 0.000 0.549 124 G N 0.777 109.558 108.800 -0.032 0.000 2.611 124 G HA2 0.354 4.313 3.960 -0.001 0.000 0.273 124 G HA3 0.354 4.313 3.960 -0.001 0.000 0.273 124 G C 1.034 175.819 174.900 -0.191 0.000 1.305 124 G CA -0.031 45.020 45.100 -0.081 0.000 1.010 124 G HN 0.593 nan 8.290 nan 0.000 0.509 125 A N -0.501 122.240 122.820 -0.131 0.000 1.883 125 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 125 A C 2.034 179.526 177.584 -0.152 0.000 1.186 125 A CA 2.403 54.355 52.037 -0.142 0.000 0.624 125 A CB -0.570 18.380 19.000 -0.083 0.000 0.822 125 A HN 0.526 nan 8.150 nan 0.000 0.444 126 D N -0.243 120.092 120.400 -0.108 0.000 2.117 126 D HA 0.019 4.659 4.640 -0.001 0.000 0.198 126 D C 2.222 178.455 176.300 -0.111 0.000 0.982 126 D CA 1.478 55.423 54.000 -0.092 0.000 0.828 126 D CB -0.409 40.359 40.800 -0.052 0.000 0.967 126 D HN 0.425 nan 8.370 nan 0.000 0.464 127 A N 0.531 123.277 122.820 -0.123 0.000 1.898 127 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 127 A C 2.103 179.539 177.584 -0.246 0.000 1.181 127 A CA 1.189 53.176 52.037 -0.082 0.000 0.620 127 A CB -0.493 18.533 19.000 0.044 0.000 0.819 127 A HN 0.107 nan 8.150 nan 0.000 0.442 128 Q N -0.515 118.898 119.800 -0.646 0.000 2.061 128 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 128 Q C 2.196 178.044 176.000 -0.254 0.000 0.984 128 Q CA 1.858 57.207 55.803 -0.757 0.000 0.846 128 Q CB -0.577 27.786 28.738 -0.624 0.000 0.902 128 Q HN 0.636 nan 8.270 nan 0.000 0.421 129 G N 0.242 108.929 108.800 -0.188 0.000 2.418 129 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 129 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 129 G C 1.483 176.326 174.900 -0.096 0.000 1.158 129 G CA 1.172 46.204 45.100 -0.112 0.000 0.771 129 G HN 0.482 nan 8.290 nan 0.000 0.545 130 A N 0.132 122.892 122.820 -0.100 0.000 1.930 130 A HA 0.064 4.384 4.320 -0.001 0.000 0.217 130 A C 2.304 179.835 177.584 -0.087 0.000 1.175 130 A CA 2.152 54.117 52.037 -0.121 0.000 0.627 130 A CB -0.335 18.604 19.000 -0.101 0.000 0.815 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 M N -0.278 119.341 119.600 0.032 0.000 2.175 131 M HA -0.047 4.433 4.480 -0.001 0.000 0.264 131 M C 2.198 178.550 176.300 0.086 0.000 1.063 131 M CA 2.018 57.398 55.300 0.132 0.000 1.119 131 M CB -0.646 32.182 32.600 0.380 0.000 1.377 131 M HN 0.330 nan 8.290 nan 0.000 0.415 132 S N -0.102 115.632 115.700 0.056 0.000 2.368 132 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 132 S C 1.930 176.532 174.600 0.003 0.000 1.030 132 S CA 1.571 59.796 58.200 0.041 0.000 0.999 132 S CB -0.193 63.016 63.200 0.014 0.000 0.844 132 S HN 0.598 nan 8.310 nan 0.000 0.459 133 K N 0.694 121.061 120.400 -0.055 0.000 2.097 133 K HA -0.002 4.317 4.320 -0.001 0.000 0.206 133 K C 2.368 178.910 176.600 -0.098 0.000 1.049 133 K CA 1.116 57.348 56.287 -0.092 0.000 0.933 133 K CB -0.337 32.056 32.500 -0.178 0.000 0.717 133 K HN 0.421 nan 8.250 nan 0.000 0.442 134 A N 1.435 124.175 122.820 -0.134 0.000 1.902 134 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 134 A C 2.094 179.737 177.584 0.099 0.000 1.181 134 A CA 1.201 53.192 52.037 -0.077 0.000 0.623 134 A CB -0.544 18.420 19.000 -0.060 0.000 0.818 134 A HN 0.146 nan 8.150 nan 0.000 0.443 135 L N -0.969 120.309 121.223 0.091 0.000 2.156 135 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 135 L C 2.617 179.596 176.870 0.183 0.000 1.095 135 L CA 1.549 56.483 54.840 0.157 0.000 0.770 135 L CB -0.469 41.663 42.059 0.122 0.000 0.914 135 L HN 0.611 nan 8.230 nan 0.000 0.439 136 E N 0.744 121.003 120.200 0.098 0.000 2.077 136 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 136 E C 2.243 178.880 176.600 0.063 0.000 0.989 136 E CA 1.089 57.523 56.400 0.057 0.000 0.800 136 E CB 0.015 29.727 29.700 0.020 0.000 0.746 136 E HN 0.283 nan 8.360 nan 0.000 0.452 137 L N 0.617 121.896 121.223 0.094 0.000 2.012 137 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 137 L C 2.186 179.172 176.870 0.193 0.000 1.073 137 L CA 1.896 56.821 54.840 0.142 0.000 0.748 137 L CB -0.880 41.301 42.059 0.203 0.000 0.891 137 L HN 0.287 nan 8.230 nan 0.000 0.431 138 F N 0.487 120.477 119.950 0.067 0.000 2.095 138 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 138 F C 2.540 178.295 175.800 -0.074 0.000 1.104 138 F CA 1.917 59.892 58.000 -0.041 0.000 1.232 138 F CB -0.389 38.568 39.000 -0.072 0.000 0.987 138 F HN 0.029 nan 8.300 nan 0.000 0.475 139 R N 0.415 120.797 120.500 -0.195 0.000 2.073 139 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 139 R C 2.089 178.208 176.300 -0.301 0.000 1.134 139 R CA 1.935 57.828 56.100 -0.345 0.000 0.952 139 R CB -0.965 29.257 30.300 -0.129 0.000 0.850 139 R HN 0.486 nan 8.270 nan 0.000 0.433 140 N N 0.254 118.862 118.700 -0.154 0.000 2.149 140 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 140 N C 1.058 176.498 175.510 -0.117 0.000 1.019 140 N CA 1.203 54.186 53.050 -0.111 0.000 0.857 140 N CB -0.064 38.397 38.487 -0.043 0.000 0.997 140 N HN 0.195 nan 8.380 nan 0.000 0.426 141 D N 0.342 120.680 120.400 -0.103 0.000 2.194 141 D HA -0.029 4.611 4.640 -0.001 0.000 0.204 141 D C 1.991 178.186 176.300 -0.175 0.000 0.964 141 D CA 0.667 54.631 54.000 -0.059 0.000 0.846 141 D CB -0.022 40.843 40.800 0.108 0.000 0.962 141 D HN 0.233 nan 8.370 nan 0.000 0.490 142 M N 0.534 119.903 119.600 -0.385 0.000 2.132 142 M HA -0.030 4.450 4.480 -0.001 0.000 0.263 142 M C 2.280 178.301 176.300 -0.464 0.000 1.065 142 M CA 0.711 55.723 55.300 -0.480 0.000 1.122 142 M CB -0.803 31.323 32.600 -0.789 0.000 1.365 142 M HN -0.038 nan 8.290 nan 0.000 0.411 143 A N 0.341 122.910 122.820 -0.419 0.000 1.902 143 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 143 A C 2.411 179.942 177.584 -0.089 0.000 1.181 143 A CA 2.140 53.993 52.037 -0.308 0.000 0.623 143 A CB -0.873 17.997 19.000 -0.217 0.000 0.818 143 A HN 0.482 nan 8.150 nan 0.000 0.443 144 A N -0.738 122.047 122.820 -0.060 0.000 1.898 144 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 144 A C 2.096 179.714 177.584 0.057 0.000 1.181 144 A CA 1.750 53.790 52.037 0.005 0.000 0.620 144 A CB -0.305 18.695 19.000 -0.001 0.000 0.819 144 A HN 0.305 nan 8.150 nan 0.000 0.442 145 K N -0.968 119.474 120.400 0.069 0.000 2.097 145 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 145 K C 1.777 178.531 176.600 0.257 0.000 1.050 145 K CA 1.101 57.468 56.287 0.134 0.000 0.938 145 K CB -0.682 31.895 32.500 0.128 0.000 0.718 145 K HN 0.574 nan 8.250 nan 0.000 0.442 146 Y N 1.843 122.170 120.300 0.044 0.000 2.114 146 Y HA -0.208 4.342 4.550 -0.001 0.000 0.282 146 Y C 2.178 178.162 175.900 0.139 0.000 1.165 146 Y CA 1.182 59.357 58.100 0.125 0.000 1.148 146 Y CB -0.381 38.118 38.460 0.065 0.000 0.972 146 Y HN 0.073 nan 8.280 nan 0.000 0.504 147 K N -0.155 120.381 120.400 0.226 0.000 2.057 147 K HA -0.243 4.076 4.320 -0.001 0.000 0.207 147 K C 2.069 178.703 176.600 0.056 0.000 1.049 147 K CA 1.654 58.008 56.287 0.111 0.000 0.931 147 K CB -0.284 32.256 32.500 0.067 0.000 0.714 147 K HN 0.337 nan 8.250 nan 0.000 0.440 148 E N 1.019 121.258 120.200 0.064 0.000 2.160 148 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 148 E C 1.584 178.185 176.600 0.002 0.000 0.991 148 E CA 0.807 57.226 56.400 0.031 0.000 0.810 148 E CB 0.094 29.825 29.700 0.052 0.000 0.742 148 E HN 0.219 nan 8.360 nan 0.000 0.466 149 L N -1.035 120.205 121.223 0.028 0.000 2.591 149 L HA 0.187 4.527 4.340 -0.001 0.000 0.228 149 L C 1.293 177.956 176.870 -0.346 0.000 1.133 149 L CA 0.483 55.305 54.840 -0.029 0.000 0.880 149 L CB 0.112 42.293 42.059 0.203 0.000 1.033 149 L HN 0.416 nan 8.230 nan 0.000 0.450 150 G N -0.152 108.470 108.800 -0.296 0.000 2.131 150 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.223 150 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.223 150 G C -0.083 174.491 174.900 -0.545 0.000 0.990 150 G CA -0.345 44.505 45.100 -0.416 0.000 0.671 150 G HN 0.184 nan 8.290 nan 0.000 0.521 151 F N -0.539 119.386 119.950 -0.043 0.000 2.572 151 F HA 0.731 5.257 4.527 -0.001 0.000 0.342 151 F C 0.667 176.479 175.800 0.020 0.000 1.064 151 F CA -1.145 56.822 58.000 -0.055 0.000 1.008 151 F CB 0.953 39.846 39.000 -0.178 0.000 1.303 151 F HN 0.045 nan 8.300 nan 0.000 0.492 152 Q N 0.648 120.609 119.800 0.268 0.000 2.296 152 Q HA 0.502 4.841 4.340 -0.001 0.000 0.262 152 Q C -0.138 175.998 176.000 0.226 0.000 0.981 152 Q CA -0.074 55.834 55.803 0.175 0.000 0.905 152 Q CB 1.007 29.812 28.738 0.112 0.000 1.186 152 Q HN 0.789 nan 8.270 nan 0.000 0.399 153 G N 0.000 108.881 108.800 0.135 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.136 45.100 0.060 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925