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 3khe_1_B DATA FIRST_RESID 1 DATA SEQUENCE GKHALTGALG NMKKFQSSQK LAQAAMLFMG SKLTTLEETK ELTQIFRQLD DATA SEQUENCE NNGDGQLDRK ELIEGYRKLM QWKGDTVSDL DSSQIEAEVD HILQSVDFDR DATA SEQUENCE NGYIEYSEFV TVCMDKQLLL SRERLLAAFQ QFDSDGSGKI TNEELGRLFG DATA SEQUENCE VTEVDDETWH QVLQECDKNN DGEVDFEEFV EMMQKICDVK V 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 K N 0.667 121.043 120.400 -0.039 0.000 2.057 2 K HA -0.066 4.256 4.320 0.003 0.000 0.207 2 K C 2.050 178.603 176.600 -0.080 0.000 1.049 2 K CA 2.088 58.309 56.287 -0.110 0.000 0.931 2 K CB -1.405 30.949 32.500 -0.243 0.000 0.714 2 K HN 0.624 nan 8.250 nan 0.000 0.440 3 H N 0.087 119.092 119.070 -0.109 0.000 2.321 3 H HA 0.042 4.599 4.556 0.002 0.000 0.300 3 H C 2.274 177.568 175.328 -0.057 0.000 1.087 3 H CA 1.872 57.869 56.048 -0.085 0.000 1.319 3 H CB -0.141 29.584 29.762 -0.061 0.000 1.379 3 H HN 0.426 nan 8.280 nan 0.000 0.501 4 A N 1.187 124.013 122.820 0.012 0.000 1.930 4 A HA -0.103 4.219 4.320 0.003 0.000 0.217 4 A C 2.508 180.054 177.584 -0.064 0.000 1.175 4 A CA 1.217 53.239 52.037 -0.025 0.000 0.627 4 A CB -0.670 18.372 19.000 0.071 0.000 0.815 4 A HN 0.427 nan 8.150 nan 0.000 0.443 5 L N -0.232 120.957 121.223 -0.058 0.000 2.027 5 L HA -0.076 4.266 4.340 0.003 0.000 0.206 5 L C 2.401 179.191 176.870 -0.133 0.000 1.074 5 L CA 2.789 57.590 54.840 -0.065 0.000 0.745 5 L CB -1.236 40.777 42.059 -0.078 0.000 0.898 5 L HN 0.348 nan 8.230 nan 0.000 0.433 6 T N -0.328 114.120 114.554 -0.177 0.000 2.684 6 T HA -0.156 4.196 4.350 0.003 0.000 0.267 6 T C 1.708 176.295 174.700 -0.188 0.000 1.036 6 T CA 1.447 63.430 62.100 -0.196 0.000 1.148 6 T CB -1.018 67.726 68.868 -0.207 0.000 0.863 6 T HN 0.598 nan 8.240 nan 0.000 0.436 7 G N 0.911 109.564 108.800 -0.244 0.000 2.418 7 G HA2 -0.049 3.913 3.960 0.003 0.000 0.217 7 G HA3 -0.049 3.913 3.960 0.003 0.000 0.217 7 G C 1.795 176.619 174.900 -0.126 0.000 1.158 7 G CA 0.927 45.906 45.100 -0.202 0.000 0.771 7 G HN 0.599 nan 8.290 nan 0.000 0.545 8 A N 0.318 123.074 122.820 -0.107 0.000 1.929 8 A HA 0.228 4.550 4.320 0.003 0.000 0.216 8 A C 2.410 179.941 177.584 -0.087 0.000 1.176 8 A CA 0.939 52.911 52.037 -0.108 0.000 0.628 8 A CB -0.287 18.698 19.000 -0.026 0.000 0.816 8 A HN 0.342 nan 8.150 nan 0.000 0.444 9 L N -0.717 120.455 121.223 -0.085 0.000 2.093 9 L HA -0.083 4.259 4.340 0.003 0.000 0.208 9 L C 2.831 179.706 176.870 0.008 0.000 1.085 9 L CA 0.963 55.750 54.840 -0.088 0.000 0.755 9 L CB -0.858 40.994 42.059 -0.346 0.000 0.904 9 L HN 0.483 nan 8.230 nan 0.000 0.435 10 G N 0.214 109.001 108.800 -0.021 0.000 2.446 10 G HA2 -0.288 3.674 3.960 0.003 0.000 0.217 10 G HA3 -0.288 3.674 3.960 0.003 0.000 0.217 10 G C 1.388 176.306 174.900 0.029 0.000 1.168 10 G CA 0.818 45.926 45.100 0.013 0.000 0.771 10 G HN 0.311 nan 8.290 nan 0.000 0.551 11 N N 0.287 118.983 118.700 -0.005 0.000 2.188 11 N HA -0.017 4.725 4.740 0.003 0.000 0.184 11 N C 2.315 177.866 175.510 0.068 0.000 1.018 11 N CA 0.819 53.877 53.050 0.014 0.000 0.858 11 N CB -0.306 38.153 38.487 -0.047 0.000 0.989 11 N HN 0.322 nan 8.380 nan 0.000 0.426 12 M N 0.648 120.269 119.600 0.035 0.000 2.213 12 M HA -0.137 4.345 4.480 0.003 0.000 0.263 12 M C 2.123 178.581 176.300 0.264 0.000 1.062 12 M CA 1.218 56.572 55.300 0.090 0.000 1.105 12 M CB -0.167 32.463 32.600 0.050 0.000 1.385 12 M HN 0.079 nan 8.290 nan 0.000 0.417 13 K N 0.911 121.446 120.400 0.225 0.000 2.097 13 K HA -0.140 4.182 4.320 0.003 0.000 0.205 13 K C 1.732 178.402 176.600 0.116 0.000 1.050 13 K CA 1.284 57.690 56.287 0.198 0.000 0.938 13 K CB 0.119 32.690 32.500 0.117 0.000 0.718 13 K HN 0.206 nan 8.250 nan 0.000 0.442 14 K N -0.159 120.317 120.400 0.126 0.000 2.211 14 K HA -0.092 4.230 4.320 0.003 0.000 0.203 14 K C 0.452 177.152 176.600 0.166 0.000 1.050 14 K CA 0.264 56.607 56.287 0.094 0.000 0.945 14 K CB -0.155 32.390 32.500 0.074 0.000 0.732 14 K HN 0.050 nan 8.250 nan 0.000 0.451 15 F N 2.759 122.793 119.950 0.141 0.000 2.578 15 F HA -0.062 4.467 4.527 0.003 0.000 0.381 15 F C 0.194 176.123 175.800 0.214 0.000 1.069 15 F CA 0.292 58.377 58.000 0.143 0.000 1.231 15 F CB 0.399 39.456 39.000 0.095 0.000 1.086 15 F HN -0.043 nan 8.300 nan 0.000 0.564 16 Q N 3.730 123.246 119.800 -0.474 0.000 2.387 16 Q HA 0.363 4.705 4.340 0.003 0.000 0.273 16 Q C -0.274 175.462 176.000 -0.440 0.000 1.089 16 Q CA -0.864 54.797 55.803 -0.236 0.000 0.824 16 Q CB 1.950 30.612 28.738 -0.127 0.000 1.367 16 Q HN 0.628 nan 8.270 nan 0.000 0.443 17 S N 0.968 116.594 115.700 -0.124 0.000 2.584 17 S HA 0.384 4.856 4.470 0.003 0.000 0.270 17 S C 0.350 174.912 174.600 -0.062 0.000 1.346 17 S CA -0.248 57.937 58.200 -0.025 0.000 1.018 17 S CB 0.494 63.737 63.200 0.072 0.000 0.899 17 S HN 0.683 nan 8.310 nan 0.000 0.542 18 S N 0.474 116.182 115.700 0.013 0.000 2.661 18 S HA 0.562 5.034 4.470 0.003 0.000 0.285 18 S C -0.985 173.635 174.600 0.034 0.000 1.138 18 S CA -1.148 57.050 58.200 -0.002 0.000 0.855 18 S CB 0.822 64.011 63.200 -0.019 0.000 1.136 18 S HN 0.618 nan 8.310 nan 0.000 0.484 19 Q N 1.038 120.845 119.800 0.011 0.000 2.539 19 Q HA 0.352 4.694 4.340 0.003 0.000 0.268 19 Q C 0.357 176.386 176.000 0.048 0.000 1.109 19 Q CA 0.175 55.986 55.803 0.015 0.000 0.968 19 Q CB 0.094 28.826 28.738 -0.010 0.000 1.309 19 Q HN 0.674 nan 8.270 nan 0.000 0.497 20 K N 0.044 120.463 120.400 0.031 0.000 2.155 20 K HA -0.018 4.304 4.320 0.003 0.000 0.203 20 K C 1.545 178.268 176.600 0.204 0.000 1.052 20 K CA 0.799 57.113 56.287 0.045 0.000 0.948 20 K CB -0.227 32.117 32.500 -0.259 0.000 0.728 20 K HN 0.591 nan 8.250 nan 0.000 0.448 21 L N 0.616 121.958 121.223 0.197 0.000 2.017 21 L HA -0.080 4.262 4.340 0.003 0.000 0.208 21 L C 2.024 179.054 176.870 0.267 0.000 1.073 21 L CA 1.899 56.903 54.840 0.273 0.000 0.745 21 L CB -0.805 41.442 42.059 0.314 0.000 0.894 21 L HN 0.165 nan 8.230 nan 0.000 0.432 22 A N -1.097 121.813 122.820 0.150 0.000 1.933 22 A HA -0.292 4.030 4.320 0.003 0.000 0.218 22 A C 2.313 179.965 177.584 0.112 0.000 1.175 22 A CA 1.863 53.951 52.037 0.086 0.000 0.628 22 A CB -0.728 18.280 19.000 0.013 0.000 0.814 22 A HN 0.672 nan 8.150 nan 0.000 0.444 23 Q N -0.504 119.371 119.800 0.124 0.000 2.020 23 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 23 Q C 2.226 178.241 176.000 0.025 0.000 0.982 23 Q CA 1.814 57.655 55.803 0.063 0.000 0.838 23 Q CB -0.379 28.445 28.738 0.143 0.000 0.899 23 Q HN 0.588 nan 8.270 nan 0.000 0.423 24 A N 0.735 123.653 122.820 0.164 0.000 1.908 24 A HA -0.151 4.171 4.320 0.003 0.000 0.218 24 A C 2.272 180.055 177.584 0.333 0.000 1.181 24 A CA 1.787 53.878 52.037 0.090 0.000 0.627 24 A CB -1.030 17.930 19.000 -0.066 0.000 0.818 24 A HN 0.588 nan 8.150 nan 0.000 0.445 25 A N -0.596 122.517 122.820 0.488 0.000 1.858 25 A HA -0.158 4.164 4.320 0.003 0.000 0.216 25 A C 2.291 180.057 177.584 0.303 0.000 1.190 25 A CA 1.948 54.322 52.037 0.562 0.000 0.617 25 A CB -0.585 18.687 19.000 0.453 0.000 0.827 25 A HN 0.517 nan 8.150 nan 0.000 0.443 26 M N -1.377 118.312 119.600 0.149 0.000 2.080 26 M HA -0.160 4.322 4.480 0.003 0.000 0.260 26 M C 2.244 178.568 176.300 0.039 0.000 1.068 26 M CA 1.879 57.221 55.300 0.070 0.000 1.109 26 M CB -0.372 32.254 32.600 0.043 0.000 1.342 26 M HN 0.502 nan 8.290 nan 0.000 0.405 27 L N -0.344 120.857 121.223 -0.036 0.000 2.056 27 L HA -0.161 4.181 4.340 0.003 0.000 0.207 27 L C 2.156 179.074 176.870 0.079 0.000 1.078 27 L CA 1.709 56.507 54.840 -0.071 0.000 0.749 27 L CB -0.743 41.165 42.059 -0.251 0.000 0.901 27 L HN 0.197 nan 8.230 nan 0.000 0.433 28 F N -0.065 119.912 119.950 0.045 0.000 2.095 28 F HA -0.277 4.252 4.527 0.004 0.000 0.298 28 F C 2.263 178.085 175.800 0.037 0.000 1.104 28 F CA 2.167 60.213 58.000 0.076 0.000 1.232 28 F CB -0.247 38.868 39.000 0.191 0.000 0.987 28 F HN 0.077 nan 8.300 nan 0.000 0.475 29 M N -0.325 119.338 119.600 0.105 0.000 2.117 29 M HA -0.145 4.337 4.480 0.003 0.000 0.262 29 M C 2.438 178.689 176.300 -0.083 0.000 1.065 29 M CA 1.855 57.148 55.300 -0.012 0.000 1.114 29 M CB -1.226 31.426 32.600 0.086 0.000 1.361 29 M HN 0.340 nan 8.290 nan 0.000 0.408 30 G N -0.562 108.209 108.800 -0.049 0.000 2.430 30 G HA2 -0.140 3.822 3.960 0.003 0.000 0.216 30 G HA3 -0.140 3.822 3.960 0.003 0.000 0.216 30 G C 1.650 176.490 174.900 -0.101 0.000 1.146 30 G CA 0.977 46.038 45.100 -0.066 0.000 0.793 30 G HN 0.551 nan 8.290 nan 0.000 0.537 31 S N -0.368 115.266 115.700 -0.109 0.000 2.456 31 S HA 0.177 4.649 4.470 0.003 0.000 0.224 31 S C 1.913 176.426 174.600 -0.145 0.000 1.035 31 S CA 0.602 58.741 58.200 -0.102 0.000 0.940 31 S CB 0.191 63.361 63.200 -0.051 0.000 0.799 31 S HN 0.142 nan 8.310 nan 0.000 0.508 32 K N 0.590 120.816 120.400 -0.289 0.000 2.399 32 K HA 0.450 4.772 4.320 0.003 0.000 0.196 32 K C 1.144 177.550 176.600 -0.323 0.000 1.117 32 K CA 0.212 56.279 56.287 -0.368 0.000 0.965 32 K CB 0.097 32.183 32.500 -0.690 0.000 0.983 32 K HN 0.358 nan 8.250 nan 0.000 0.531 33 L N 2.060 123.100 121.223 -0.304 0.000 2.857 33 L HA 0.139 4.481 4.340 0.003 0.000 0.249 33 L C 0.189 177.000 176.870 -0.098 0.000 1.172 33 L CA -0.079 54.645 54.840 -0.193 0.000 0.980 33 L CB 0.536 42.490 42.059 -0.176 0.000 1.299 33 L HN 0.019 nan 8.230 nan 0.000 0.535 34 T N -2.562 111.940 114.554 -0.087 0.000 2.859 34 T HA 0.444 4.796 4.350 0.003 0.000 0.281 34 T C 0.315 174.999 174.700 -0.026 0.000 1.005 34 T CA -0.597 61.477 62.100 -0.044 0.000 1.025 34 T CB 1.826 70.671 68.868 -0.038 0.000 0.977 34 T HN 0.112 nan 8.240 nan 0.000 0.458 35 T N 0.684 115.232 114.554 -0.010 0.000 2.899 35 T HA 0.381 4.733 4.350 0.003 0.000 0.284 35 T C 1.422 176.134 174.700 0.020 0.000 1.004 35 T CA -1.038 61.062 62.100 0.000 0.000 1.043 35 T CB 0.482 69.351 68.868 0.001 0.000 1.013 35 T HN 0.553 nan 8.240 nan 0.000 0.518 36 L N 0.252 121.491 121.223 0.026 0.000 2.201 36 L HA -0.009 4.333 4.340 0.003 0.000 0.212 36 L C 2.880 179.774 176.870 0.041 0.000 1.105 36 L CA 1.180 56.048 54.840 0.046 0.000 0.775 36 L CB -0.548 41.528 42.059 0.028 0.000 0.913 36 L HN 0.776 nan 8.230 nan 0.000 0.440 37 E N 0.982 121.196 120.200 0.025 0.000 2.051 37 E HA -0.247 4.105 4.350 0.003 0.000 0.192 37 E C 1.957 178.574 176.600 0.029 0.000 0.991 37 E CA 1.524 57.938 56.400 0.023 0.000 0.799 37 E CB 0.014 29.723 29.700 0.014 0.000 0.748 37 E HN 0.388 nan 8.360 nan 0.000 0.449 38 E N -0.997 119.218 120.200 0.025 0.000 2.153 38 E HA -0.120 4.232 4.350 0.003 0.000 0.194 38 E C 1.263 177.884 176.600 0.036 0.000 0.988 38 E CA 1.540 57.955 56.400 0.025 0.000 0.811 38 E CB -0.045 29.664 29.700 0.015 0.000 0.746 38 E HN 0.420 nan 8.360 nan 0.000 0.466 39 T N -1.441 113.145 114.554 0.053 0.000 3.145 39 T HA 0.112 4.464 4.350 0.003 0.000 0.255 39 T C 1.395 176.165 174.700 0.117 0.000 1.039 39 T CA -0.328 61.820 62.100 0.081 0.000 0.928 39 T CB 0.194 69.121 68.868 0.099 0.000 1.029 39 T HN 0.093 nan 8.240 nan 0.000 0.554 40 K N 2.021 122.473 120.400 0.086 0.000 2.097 40 K HA -0.193 4.129 4.320 0.003 0.000 0.206 40 K C 2.012 178.671 176.600 0.098 0.000 1.049 40 K CA 1.730 58.067 56.287 0.084 0.000 0.933 40 K CB -0.283 32.249 32.500 0.053 0.000 0.717 40 K HN 0.564 nan 8.250 nan 0.000 0.442 41 E N 1.345 121.601 120.200 0.093 0.000 2.152 41 E HA -0.125 4.227 4.350 0.003 0.000 0.192 41 E C 2.153 178.843 176.600 0.152 0.000 0.983 41 E CA 0.552 57.012 56.400 0.101 0.000 0.818 41 E CB -0.099 29.649 29.700 0.080 0.000 0.758 41 E HN 0.414 nan 8.360 nan 0.000 0.467 42 L N 0.700 122.031 121.223 0.180 0.000 2.093 42 L HA -0.122 4.219 4.340 0.003 0.000 0.208 42 L C 2.572 179.678 176.870 0.395 0.000 1.085 42 L CA 1.487 56.514 54.840 0.311 0.000 0.755 42 L CB -0.558 41.652 42.059 0.252 0.000 0.904 42 L HN 0.207 nan 8.230 nan 0.000 0.435 43 T N -0.930 113.809 114.554 0.308 0.000 2.708 43 T HA -0.244 4.108 4.350 0.003 0.000 0.266 43 T C 1.900 176.712 174.700 0.186 0.000 1.037 43 T CA 1.295 63.555 62.100 0.266 0.000 1.146 43 T CB -0.193 68.758 68.868 0.139 0.000 0.865 43 T HN 0.357 nan 8.240 nan 0.000 0.435 44 Q N 0.192 120.076 119.800 0.140 0.000 2.061 44 Q HA -0.090 4.252 4.340 0.003 0.000 0.204 44 Q C 2.379 178.437 176.000 0.096 0.000 0.984 44 Q CA 1.449 57.310 55.803 0.097 0.000 0.846 44 Q CB -0.453 28.332 28.738 0.078 0.000 0.902 44 Q HN 0.550 nan 8.270 nan 0.000 0.421 45 I N -0.280 120.377 120.570 0.145 0.000 2.142 45 I HA -0.283 3.889 4.170 0.003 0.000 0.240 45 I C 2.134 178.253 176.117 0.003 0.000 1.078 45 I CA 1.140 62.517 61.300 0.129 0.000 1.343 45 I CB -0.377 37.788 38.000 0.275 0.000 1.046 45 I HN 0.150 nan 8.210 nan 0.000 0.405 46 F N 1.903 121.725 119.950 -0.214 0.000 2.091 46 F HA -0.262 4.267 4.527 0.004 0.000 0.299 46 F C 2.738 178.399 175.800 -0.231 0.000 1.103 46 F CA 1.749 59.464 58.000 -0.475 0.000 1.228 46 F CB -0.241 38.524 39.000 -0.391 0.000 0.984 46 F HN -0.131 nan 8.300 nan 0.000 0.477 47 R N -0.512 120.018 120.500 0.050 0.000 2.152 47 R HA -0.173 4.169 4.340 0.003 0.000 0.232 47 R C 1.958 178.197 176.300 -0.102 0.000 1.117 47 R CA 1.250 57.344 56.100 -0.010 0.000 0.981 47 R CB -0.292 30.028 30.300 0.033 0.000 0.870 47 R HN 0.339 nan 8.270 nan 0.000 0.451 48 Q N 0.115 119.852 119.800 -0.105 0.000 2.245 48 Q HA 0.032 4.374 4.340 0.003 0.000 0.201 48 Q C 1.980 177.892 176.000 -0.147 0.000 0.955 48 Q CA 0.925 56.673 55.803 -0.091 0.000 0.870 48 Q CB 0.034 28.742 28.738 -0.050 0.000 0.945 48 Q HN 0.334 nan 8.270 nan 0.000 0.461 49 L N 0.133 121.201 121.223 -0.258 0.000 2.270 49 L HA 0.001 4.343 4.340 0.003 0.000 0.210 49 L C 0.604 177.267 176.870 -0.345 0.000 1.104 49 L CA 0.293 54.949 54.840 -0.306 0.000 0.804 49 L CB 0.087 41.899 42.059 -0.412 0.000 0.937 49 L HN 0.057 nan 8.230 nan 0.000 0.450 50 D N 0.110 120.248 120.400 -0.436 0.000 2.508 50 D HA -0.035 4.607 4.640 0.003 0.000 0.224 50 D C 0.907 177.109 176.300 -0.163 0.000 1.171 50 D CA 0.080 53.866 54.000 -0.357 0.000 1.006 50 D CB 0.255 40.838 40.800 -0.362 0.000 1.073 50 D HN -0.024 nan 8.370 nan 0.000 0.513 51 N N 2.655 121.281 118.700 -0.123 0.000 2.188 51 N HA -0.194 4.548 4.740 0.003 0.000 0.184 51 N C 1.070 176.552 175.510 -0.046 0.000 1.018 51 N CA 1.128 54.136 53.050 -0.070 0.000 0.858 51 N CB 0.072 38.529 38.487 -0.050 0.000 0.989 51 N HN 0.347 nan 8.380 nan 0.000 0.426 52 N N -0.639 118.036 118.700 -0.041 0.000 2.270 52 N HA 0.124 4.866 4.740 0.003 0.000 0.198 52 N C 0.675 176.171 175.510 -0.024 0.000 1.117 52 N CA 0.598 53.632 53.050 -0.026 0.000 0.845 52 N CB -0.348 38.129 38.487 -0.017 0.000 0.980 52 N HN 0.159 nan 8.380 nan 0.000 0.486 53 G N 1.702 110.485 108.800 -0.028 0.000 2.305 53 G HA2 -0.306 3.656 3.960 0.003 0.000 0.287 53 G HA3 -0.306 3.656 3.960 0.003 0.000 0.287 53 G C 0.037 174.939 174.900 0.004 0.000 1.036 53 G CA 0.671 45.766 45.100 -0.009 0.000 0.887 53 G HN 0.690 nan 8.290 nan 0.000 0.505 54 D N -1.415 118.991 120.400 0.010 0.000 2.395 54 D HA 0.379 5.021 4.640 0.003 0.000 0.213 54 D C 1.681 178.004 176.300 0.037 0.000 1.110 54 D CA 0.239 54.239 54.000 0.000 0.000 0.835 54 D CB -0.368 40.411 40.800 -0.036 0.000 0.965 54 D HN 1.433 nan 8.370 nan 0.000 0.505 55 G N 0.672 109.553 108.800 0.135 0.000 2.159 55 G HA2 -0.268 3.694 3.960 0.003 0.000 0.256 55 G HA3 -0.268 3.694 3.960 0.003 0.000 0.256 55 G C -0.070 175.002 174.900 0.288 0.000 0.977 55 G CA 0.431 45.645 45.100 0.189 0.000 0.652 55 G HN 0.771 nan 8.290 nan 0.000 0.531 56 Q N -0.735 119.251 119.800 0.310 0.000 2.377 56 Q HA 0.729 5.071 4.340 0.003 0.000 0.279 56 Q C -1.157 174.965 176.000 0.204 0.000 1.049 56 Q CA -1.265 54.719 55.803 0.303 0.000 0.825 56 Q CB 1.510 30.304 28.738 0.094 0.000 1.401 56 Q HN 0.334 nan 8.270 nan 0.000 0.404 57 L N 2.942 124.282 121.223 0.196 0.000 2.272 57 L HA 0.415 4.757 4.340 0.003 0.000 0.289 57 L C -0.423 176.567 176.870 0.200 0.000 1.032 57 L CA -0.785 54.089 54.840 0.057 0.000 0.810 57 L CB 0.942 42.959 42.059 -0.071 0.000 1.205 57 L HN 0.761 nan 8.230 nan 0.000 0.422 58 D N 1.493 122.020 120.400 0.212 0.000 2.432 58 D HA 0.179 4.821 4.640 0.003 0.000 0.258 58 D C 1.018 177.354 176.300 0.061 0.000 1.146 58 D CA -0.768 53.364 54.000 0.219 0.000 1.015 58 D CB 0.932 41.929 40.800 0.327 0.000 1.107 58 D HN 0.320 nan 8.370 nan 0.000 0.529 59 R N -0.055 120.443 120.500 -0.003 0.000 2.096 59 R HA -0.213 4.129 4.340 0.003 0.000 0.240 59 R C 1.691 178.003 176.300 0.021 0.000 1.139 59 R CA 1.726 57.822 56.100 -0.007 0.000 0.952 59 R CB -0.118 30.160 30.300 -0.036 0.000 0.854 59 R HN 0.445 nan 8.270 nan 0.000 0.436 60 K N 0.186 120.601 120.400 0.025 0.000 2.063 60 K HA -0.173 4.148 4.320 0.003 0.000 0.208 60 K C 2.054 178.670 176.600 0.026 0.000 1.048 60 K CA 2.032 58.335 56.287 0.026 0.000 0.928 60 K CB -0.053 32.462 32.500 0.026 0.000 0.713 60 K HN 0.327 nan 8.250 nan 0.000 0.442 61 E N 0.499 120.709 120.200 0.018 0.000 2.077 61 E HA -0.181 4.171 4.350 0.003 0.000 0.193 61 E C 1.948 178.547 176.600 -0.002 0.000 0.989 61 E CA 1.034 57.427 56.400 -0.012 0.000 0.800 61 E CB -0.031 29.639 29.700 -0.050 0.000 0.746 61 E HN 0.220 nan 8.360 nan 0.000 0.452 62 L N 0.419 121.660 121.223 0.030 0.000 2.072 62 L HA -0.137 4.205 4.340 0.003 0.000 0.205 62 L C 2.387 179.351 176.870 0.157 0.000 1.079 62 L CA 0.731 55.620 54.840 0.082 0.000 0.752 62 L CB -0.263 41.857 42.059 0.102 0.000 0.906 62 L HN 0.149 nan 8.230 nan 0.000 0.436 63 I N -0.363 120.277 120.570 0.116 0.000 2.127 63 I HA -0.286 3.886 4.170 0.003 0.000 0.241 63 I C 2.608 178.802 176.117 0.129 0.000 1.075 63 I CA 1.209 62.581 61.300 0.120 0.000 1.334 63 I CB -0.326 37.708 38.000 0.056 0.000 1.040 63 I HN 0.288 nan 8.210 nan 0.000 0.405 64 E N 0.829 121.075 120.200 0.076 0.000 2.153 64 E HA -0.170 4.182 4.350 0.003 0.000 0.194 64 E C 2.226 178.858 176.600 0.054 0.000 0.988 64 E CA 1.320 57.754 56.400 0.057 0.000 0.811 64 E CB -0.541 29.175 29.700 0.026 0.000 0.746 64 E HN 0.599 nan 8.360 nan 0.000 0.466 65 G N -0.038 108.783 108.800 0.035 0.000 2.446 65 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 65 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 65 G C 1.484 176.363 174.900 -0.034 0.000 1.168 65 G CA 0.760 45.841 45.100 -0.031 0.000 0.771 65 G HN 0.275 nan 8.290 nan 0.000 0.551 66 Y N 0.711 121.020 120.300 0.015 0.000 2.163 66 Y HA -0.046 4.506 4.550 0.004 0.000 0.288 66 Y C 3.216 179.136 175.900 0.034 0.000 1.136 66 Y CA 1.589 59.702 58.100 0.022 0.000 1.147 66 Y CB -0.042 38.432 38.460 0.023 0.000 0.987 66 Y HN 0.044 nan 8.280 nan 0.000 0.509 67 R N 0.142 120.761 120.500 0.199 0.000 2.081 67 R HA -0.186 4.156 4.340 0.003 0.000 0.235 67 R C 2.274 178.643 176.300 0.115 0.000 1.131 67 R CA 1.552 57.732 56.100 0.133 0.000 0.960 67 R CB -0.323 30.034 30.300 0.095 0.000 0.856 67 R HN 0.250 nan 8.270 nan 0.000 0.436 68 K N 1.250 121.704 120.400 0.090 0.000 2.015 68 K HA -0.202 4.120 4.320 0.003 0.000 0.216 68 K C 2.125 178.797 176.600 0.120 0.000 1.052 68 K CA 1.530 57.867 56.287 0.084 0.000 0.937 68 K CB -0.232 32.293 32.500 0.042 0.000 0.719 68 K HN 0.134 nan 8.250 nan 0.000 0.446 69 L N 0.402 121.670 121.223 0.075 0.000 1.990 69 L HA -0.269 4.073 4.340 0.003 0.000 0.213 69 L C 2.682 179.665 176.870 0.189 0.000 1.072 69 L CA 1.756 56.627 54.840 0.052 0.000 0.755 69 L CB -0.264 41.773 42.059 -0.036 0.000 0.889 69 L HN 0.428 nan 8.230 nan 0.000 0.432 70 M N -1.538 118.184 119.600 0.204 0.000 2.319 70 M HA -0.192 4.290 4.480 0.003 0.000 0.265 70 M C 1.645 178.128 176.300 0.306 0.000 1.068 70 M CA 1.376 56.836 55.300 0.266 0.000 1.118 70 M CB -0.190 32.521 32.600 0.186 0.000 1.395 70 M HN 0.315 nan 8.290 nan 0.000 0.435 71 Q N -0.685 119.254 119.800 0.231 0.000 2.280 71 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 71 Q C 1.483 177.572 176.000 0.148 0.000 0.903 71 Q CA 0.072 55.962 55.803 0.145 0.000 0.948 71 Q CB -0.033 28.762 28.738 0.095 0.000 1.058 71 Q HN 0.731 nan 8.270 nan 0.000 0.493 72 W N 0.595 121.905 121.300 0.017 0.000 2.425 72 W HA -0.141 4.521 4.660 0.005 0.000 0.277 72 W C 1.553 178.080 176.519 0.013 0.000 1.231 72 W CA 1.429 58.783 57.345 0.014 0.000 1.248 72 W CB -0.043 29.425 29.460 0.014 0.000 1.117 72 W HN -0.120 nan 8.180 nan 0.000 0.568 73 K N 1.201 121.046 120.400 -0.925 0.000 2.410 73 K HA 0.533 4.855 4.320 0.003 0.000 0.200 73 K C 1.367 177.712 176.600 -0.425 0.000 1.023 73 K CA 0.709 56.403 56.287 -0.988 0.000 1.149 73 K CB -0.779 30.955 32.500 -1.276 0.000 0.859 73 K HN 0.892 nan 8.250 nan 0.000 0.514 74 G N 0.725 109.379 108.800 -0.244 0.000 2.179 74 G HA2 -0.196 3.766 3.960 0.003 0.000 0.260 74 G HA3 -0.196 3.766 3.960 0.003 0.000 0.260 74 G C -0.264 174.581 174.900 -0.092 0.000 0.977 74 G CA 0.138 45.161 45.100 -0.129 0.000 0.641 74 G HN 0.579 nan 8.290 nan 0.000 0.533 75 D N 0.728 121.069 120.400 -0.099 0.000 2.255 75 D HA 0.464 5.106 4.640 0.003 0.000 0.249 75 D C 0.629 176.925 176.300 -0.006 0.000 1.078 75 D CA 0.230 54.200 54.000 -0.051 0.000 0.896 75 D CB 1.340 42.111 40.800 -0.048 0.000 1.194 75 D HN 0.031 nan 8.370 nan 0.000 0.429 76 T N 0.728 115.282 114.554 0.000 0.000 2.898 76 T HA 0.150 4.502 4.350 0.003 0.000 0.301 76 T C 0.122 174.840 174.700 0.030 0.000 1.049 76 T CA -0.440 61.669 62.100 0.015 0.000 1.095 76 T CB 0.614 69.486 68.868 0.007 0.000 0.976 76 T HN -0.021 nan 8.240 nan 0.000 0.539 77 V N 5.059 124.995 119.914 0.038 0.000 2.488 77 V HA 0.283 4.405 4.120 0.003 0.000 0.277 77 V C 0.836 176.947 176.094 0.029 0.000 1.046 77 V CA -0.585 61.742 62.300 0.044 0.000 0.986 77 V CB 1.111 32.965 31.823 0.052 0.000 0.989 77 V HN 1.099 nan 8.190 nan 0.000 0.475 78 S N 3.163 118.879 115.700 0.027 0.000 2.589 78 S HA 0.075 4.547 4.470 0.003 0.000 0.265 78 S C 0.836 175.443 174.600 0.012 0.000 1.342 78 S CA -0.325 57.885 58.200 0.017 0.000 1.005 78 S CB 0.724 63.933 63.200 0.016 0.000 0.909 78 S HN 0.702 nan 8.310 nan 0.000 0.555 79 D N 0.941 121.345 120.400 0.007 0.000 2.117 79 D HA -0.067 4.575 4.640 0.003 0.000 0.197 79 D C 1.931 178.230 176.300 -0.002 0.000 0.987 79 D CA 1.184 55.185 54.000 0.003 0.000 0.829 79 D CB -0.346 40.455 40.800 0.001 0.000 0.961 79 D HN 0.513 nan 8.370 nan 0.000 0.460 80 L N 1.008 122.230 121.223 -0.001 0.000 1.989 80 L HA -0.195 4.147 4.340 0.003 0.000 0.211 80 L C 2.110 178.975 176.870 -0.009 0.000 1.071 80 L CA 1.166 56.004 54.840 -0.005 0.000 0.749 80 L CB -0.370 41.688 42.059 -0.002 0.000 0.890 80 L HN -0.079 nan 8.230 nan 0.000 0.431 81 D N -0.789 119.610 120.400 -0.001 0.000 2.149 81 D HA -0.183 4.459 4.640 0.003 0.000 0.198 81 D C 2.362 178.651 176.300 -0.018 0.000 0.990 81 D CA 1.442 55.440 54.000 -0.003 0.000 0.839 81 D CB -0.049 40.764 40.800 0.020 0.000 0.948 81 D HN 0.137 nan 8.370 nan 0.000 0.460 82 S N 0.194 115.888 115.700 -0.009 0.000 2.356 82 S HA -0.159 4.313 4.470 0.003 0.000 0.223 82 S C 2.121 176.701 174.600 -0.033 0.000 1.032 82 S CA 1.916 60.107 58.200 -0.014 0.000 1.005 82 S CB -0.143 63.057 63.200 -0.001 0.000 0.867 82 S HN 0.372 nan 8.310 nan 0.000 0.449 83 S N 0.372 116.055 115.700 -0.028 0.000 2.402 83 S HA -0.113 4.359 4.470 0.003 0.000 0.229 83 S C 1.908 176.476 174.600 -0.053 0.000 1.021 83 S CA 1.250 59.429 58.200 -0.034 0.000 0.974 83 S CB -0.648 62.538 63.200 -0.023 0.000 0.800 83 S HN 0.492 nan 8.310 nan 0.000 0.484 84 Q N 1.583 121.346 119.800 -0.062 0.000 2.119 84 Q HA 0.110 4.452 4.340 0.003 0.000 0.201 84 Q C 1.864 177.768 176.000 -0.161 0.000 0.972 84 Q CA 1.606 57.356 55.803 -0.089 0.000 0.847 84 Q CB -0.732 27.962 28.738 -0.075 0.000 0.903 84 Q HN 0.718 nan 8.270 nan 0.000 0.433 85 I N 0.552 121.008 120.570 -0.190 0.000 2.163 85 I HA -0.275 3.897 4.170 0.003 0.000 0.243 85 I C 2.112 178.095 176.117 -0.223 0.000 1.085 85 I CA 1.283 62.389 61.300 -0.323 0.000 1.347 85 I CB -0.346 37.528 38.000 -0.209 0.000 1.044 85 I HN 0.232 nan 8.210 nan 0.000 0.408 86 E N 0.961 121.093 120.200 -0.114 0.000 2.097 86 E HA -0.268 4.084 4.350 0.003 0.000 0.196 86 E C 2.335 178.896 176.600 -0.065 0.000 1.000 86 E CA 1.652 58.011 56.400 -0.068 0.000 0.804 86 E CB -0.393 29.282 29.700 -0.041 0.000 0.740 86 E HN 0.554 nan 8.360 nan 0.000 0.454 87 A N 1.842 124.618 122.820 -0.073 0.000 1.877 87 A HA -0.201 4.121 4.320 0.003 0.000 0.216 87 A C 2.041 179.605 177.584 -0.033 0.000 1.186 87 A CA 1.436 53.445 52.037 -0.047 0.000 0.620 87 A CB -0.326 18.642 19.000 -0.053 0.000 0.822 87 A HN 0.083 nan 8.150 nan 0.000 0.443 88 E N -0.097 120.038 120.200 -0.108 0.000 2.085 88 E HA -0.134 4.218 4.350 0.003 0.000 0.194 88 E C 2.158 178.777 176.600 0.031 0.000 0.994 88 E CA 1.420 57.773 56.400 -0.078 0.000 0.801 88 E CB -0.682 28.808 29.700 -0.349 0.000 0.743 88 E HN 0.412 nan 8.360 nan 0.000 0.453 89 V N 1.987 121.888 119.914 -0.022 0.000 2.488 89 V HA -0.179 3.943 4.120 0.003 0.000 0.246 89 V C 1.794 177.904 176.094 0.028 0.000 1.046 89 V CA 1.562 63.884 62.300 0.037 0.000 1.053 89 V CB -0.405 31.434 31.823 0.027 0.000 0.679 89 V HN 0.092 nan 8.190 nan 0.000 0.458 90 D N -0.352 120.058 120.400 0.018 0.000 2.104 90 D HA -0.233 4.409 4.640 0.003 0.000 0.194 90 D C 2.023 178.348 176.300 0.041 0.000 0.994 90 D CA 2.058 56.069 54.000 0.018 0.000 0.830 90 D CB -0.342 40.468 40.800 0.018 0.000 0.959 90 D HN 0.630 nan 8.370 nan 0.000 0.452 91 H N 0.677 119.746 119.070 -0.002 0.000 2.319 91 H HA -0.071 4.487 4.556 0.003 0.000 0.299 91 H C 2.178 177.527 175.328 0.034 0.000 1.092 91 H CA 1.487 57.545 56.048 0.017 0.000 1.302 91 H CB -0.479 29.295 29.762 0.021 0.000 1.373 91 H HN 0.098 nan 8.280 nan 0.000 0.497 92 I N -0.062 120.458 120.570 -0.083 0.000 2.226 92 I HA -0.265 3.907 4.170 0.003 0.000 0.245 92 I C 2.175 178.204 176.117 -0.147 0.000 1.100 92 I CA 1.193 62.418 61.300 -0.125 0.000 1.374 92 I CB -0.209 37.813 38.000 0.036 0.000 1.057 92 I HN 0.282 nan 8.210 nan 0.000 0.413 93 L N 0.120 121.290 121.223 -0.089 0.000 2.376 93 L HA -0.163 4.179 4.340 0.003 0.000 0.219 93 L C 2.567 179.378 176.870 -0.097 0.000 1.133 93 L CA 0.645 55.433 54.840 -0.086 0.000 0.816 93 L CB -0.499 41.520 42.059 -0.068 0.000 0.933 93 L HN 0.395 nan 8.230 nan 0.000 0.449 94 Q N 0.297 120.030 119.800 -0.111 0.000 2.008 94 Q HA -0.150 4.192 4.340 0.003 0.000 0.196 94 Q C 2.318 178.256 176.000 -0.103 0.000 0.973 94 Q CA 2.216 57.969 55.803 -0.084 0.000 0.826 94 Q CB 0.079 28.783 28.738 -0.056 0.000 0.894 94 Q HN 0.511 nan 8.270 nan 0.000 0.439 95 S N -0.944 114.641 115.700 -0.192 0.000 2.421 95 S HA 0.015 4.487 4.470 0.003 0.000 0.224 95 S C 1.980 176.495 174.600 -0.142 0.000 1.035 95 S CA 0.839 58.994 58.200 -0.075 0.000 0.953 95 S CB -0.194 62.964 63.200 -0.071 0.000 0.810 95 S HN 0.162 nan 8.310 nan 0.000 0.497 96 V N 2.161 121.875 119.914 -0.334 0.000 2.788 96 V HA 0.093 4.215 4.120 0.003 0.000 0.251 96 V C 0.979 176.601 176.094 -0.786 0.000 1.068 96 V CA 1.097 62.994 62.300 -0.671 0.000 1.090 96 V CB -0.717 30.868 31.823 -0.396 0.000 0.710 96 V HN 0.453 nan 8.190 nan 0.000 0.467 97 D N 0.359 120.521 120.400 -0.397 0.000 2.545 97 D HA 0.062 4.704 4.640 0.003 0.000 0.227 97 D C 0.959 177.174 176.300 -0.143 0.000 1.150 97 D CA -0.179 53.692 54.000 -0.215 0.000 1.046 97 D CB -0.173 40.576 40.800 -0.085 0.000 1.098 97 D HN 0.204 nan 8.370 nan 0.000 0.502 98 F N 1.076 121.078 119.950 0.086 0.000 2.126 98 F HA -0.143 4.385 4.527 0.003 0.000 0.299 98 F C 2.206 178.083 175.800 0.128 0.000 1.096 98 F CA 1.118 59.188 58.000 0.117 0.000 1.255 98 F CB -0.434 38.636 39.000 0.117 0.000 0.997 98 F HN 0.365 nan 8.300 nan 0.000 0.479 99 D N 0.517 121.074 120.400 0.262 0.000 2.328 99 D HA -0.067 4.575 4.640 0.003 0.000 0.221 99 D C 0.805 177.194 176.300 0.149 0.000 1.072 99 D CA 0.124 54.244 54.000 0.201 0.000 0.850 99 D CB -0.619 40.281 40.800 0.167 0.000 0.922 99 D HN 0.432 nan 8.370 nan 0.000 0.516 100 R N 0.543 121.116 120.500 0.121 0.000 3.627 100 R HA -0.268 4.074 4.340 0.003 0.000 0.281 100 R C -0.052 176.292 176.300 0.073 0.000 1.140 100 R CA 1.283 57.429 56.100 0.077 0.000 0.761 100 R CB -3.311 27.033 30.300 0.075 0.000 1.181 100 R HN 0.414 nan 8.270 nan 0.000 0.472 101 N N 0.393 119.155 118.700 0.103 0.000 2.463 101 N HA 0.026 4.768 4.740 0.003 0.000 0.181 101 N C 1.369 176.943 175.510 0.105 0.000 1.078 101 N CA 1.154 54.288 53.050 0.139 0.000 0.902 101 N CB 0.187 38.797 38.487 0.205 0.000 0.970 101 N HN 0.708 nan 8.380 nan 0.000 0.451 102 G N -1.441 107.354 108.800 -0.008 0.000 2.179 102 G HA2 -0.213 3.749 3.960 0.003 0.000 0.220 102 G HA3 -0.213 3.749 3.960 0.003 0.000 0.220 102 G C -0.593 173.998 174.900 -0.515 0.000 0.990 102 G CA 0.159 45.106 45.100 -0.253 0.000 0.646 102 G HN 0.398 nan 8.290 nan 0.000 0.517 103 Y N -0.477 119.842 120.300 0.032 0.000 2.602 103 Y HA 0.724 5.276 4.550 0.003 0.000 0.342 103 Y C 0.311 176.239 175.900 0.048 0.000 1.029 103 Y CA -1.583 56.543 58.100 0.042 0.000 1.080 103 Y CB 1.282 39.776 38.460 0.057 0.000 1.284 103 Y HN -0.031 nan 8.280 nan 0.000 0.485 104 I N 2.311 123.018 120.570 0.228 0.000 2.287 104 I HA 0.240 4.412 4.170 0.003 0.000 0.290 104 I C -0.176 176.116 176.117 0.293 0.000 1.069 104 I CA -0.907 60.513 61.300 0.201 0.000 1.237 104 I CB 0.031 38.143 38.000 0.187 0.000 1.418 104 I HN 0.652 nan 8.210 nan 0.000 0.481 105 E N 3.351 123.689 120.200 0.230 0.000 2.392 105 E HA -0.006 4.346 4.350 0.003 0.000 0.259 105 E C 0.776 177.457 176.600 0.135 0.000 1.108 105 E CA -0.100 56.421 56.400 0.202 0.000 0.916 105 E CB 0.641 30.421 29.700 0.134 0.000 0.989 105 E HN 0.418 nan 8.360 nan 0.000 0.432 106 Y N 1.746 121.897 120.300 -0.248 0.000 2.030 106 Y HA -0.347 4.204 4.550 0.001 0.000 0.272 106 Y C 2.036 177.821 175.900 -0.191 0.000 1.185 106 Y CA 2.493 60.170 58.100 -0.706 0.000 1.120 106 Y CB -0.492 37.496 38.460 -0.787 0.000 0.955 106 Y HN 0.460 nan 8.280 nan 0.000 0.495 107 S N -0.024 115.521 115.700 -0.259 0.000 2.447 107 S HA -0.152 4.320 4.470 0.003 0.000 0.233 107 S C 1.718 176.270 174.600 -0.079 0.000 1.006 107 S CA 1.219 59.265 58.200 -0.258 0.000 0.957 107 S CB -0.285 62.871 63.200 -0.074 0.000 0.773 107 S HN 0.608 nan 8.310 nan 0.000 0.507 108 E N 0.178 120.408 120.200 0.050 0.000 2.072 108 E HA -0.104 4.248 4.350 0.003 0.000 0.191 108 E C 1.700 178.334 176.600 0.058 0.000 0.985 108 E CA 0.959 57.450 56.400 0.151 0.000 0.801 108 E CB -0.201 29.561 29.700 0.104 0.000 0.750 108 E HN 0.580 nan 8.360 nan 0.000 0.452 109 F N 1.770 121.666 119.950 -0.090 0.000 2.102 109 F HA -0.246 4.282 4.527 0.002 0.000 0.298 109 F C 2.224 177.939 175.800 -0.141 0.000 1.105 109 F CA 1.579 59.541 58.000 -0.063 0.000 1.239 109 F CB -0.215 38.867 39.000 0.137 0.000 0.991 109 F HN -0.107 nan 8.300 nan 0.000 0.474 110 V N -2.302 117.557 119.914 -0.093 0.000 2.343 110 V HA -0.243 3.879 4.120 0.003 0.000 0.247 110 V C 2.155 178.132 176.094 -0.196 0.000 1.051 110 V CA 2.301 64.470 62.300 -0.218 0.000 1.036 110 V CB -1.824 29.782 31.823 -0.362 0.000 0.654 110 V HN 0.424 nan 8.190 nan 0.000 0.451 111 T N 0.689 115.164 114.554 -0.131 0.000 2.684 111 T HA -0.164 4.188 4.350 0.003 0.000 0.267 111 T C 1.987 176.617 174.700 -0.117 0.000 1.036 111 T CA 2.101 64.160 62.100 -0.069 0.000 1.148 111 T CB -0.387 68.503 68.868 0.037 0.000 0.863 111 T HN 0.357 nan 8.240 nan 0.000 0.436 112 V N 0.432 120.208 119.914 -0.231 0.000 2.379 112 V HA -0.133 3.989 4.120 0.003 0.000 0.245 112 V C 2.590 178.513 176.094 -0.286 0.000 1.044 112 V CA 1.331 63.388 62.300 -0.405 0.000 1.036 112 V CB -0.439 30.982 31.823 -0.670 0.000 0.664 112 V HN 0.594 nan 8.190 nan 0.000 0.453 113 C N -0.915 118.155 119.300 -0.383 0.000 2.563 113 C HA 0.257 4.719 4.460 0.003 0.000 0.268 113 C C 1.307 176.170 174.990 -0.212 0.000 1.365 113 C CA -0.480 58.316 59.018 -0.370 0.000 1.754 113 C CB -0.921 26.402 27.740 -0.694 0.000 1.932 113 C HN 0.521 nan 8.230 nan 0.000 0.536 114 M N 2.057 121.561 119.600 -0.159 0.000 2.228 114 M HA 0.129 4.611 4.480 0.003 0.000 0.351 114 M C -0.101 176.172 176.300 -0.044 0.000 1.233 114 M CA 0.217 55.467 55.300 -0.083 0.000 1.129 114 M CB 0.282 32.844 32.600 -0.064 0.000 1.604 114 M HN 0.132 nan 8.290 nan 0.000 0.457 115 D N 4.027 124.411 120.400 -0.025 0.000 2.581 115 D HA -0.060 4.582 4.640 0.003 0.000 0.238 115 D C 0.492 176.792 176.300 0.001 0.000 1.145 115 D CA 0.486 54.482 54.000 -0.007 0.000 0.866 115 D CB 0.829 41.628 40.800 -0.001 0.000 1.151 115 D HN 0.489 nan 8.370 nan 0.000 0.500 116 K N 3.307 123.713 120.400 0.010 0.000 2.296 116 K HA -0.129 4.193 4.320 0.003 0.000 0.200 116 K C 1.591 178.197 176.600 0.009 0.000 1.048 116 K CA 0.475 56.771 56.287 0.015 0.000 0.966 116 K CB -0.006 32.510 32.500 0.027 0.000 0.754 116 K HN 0.479 nan 8.250 nan 0.000 0.466 117 Q N 0.879 120.683 119.800 0.007 0.000 2.170 117 Q HA -0.088 4.254 4.340 0.003 0.000 0.203 117 Q C 1.865 177.870 176.000 0.009 0.000 0.976 117 Q CA 0.994 56.800 55.803 0.006 0.000 0.858 117 Q CB -0.075 28.666 28.738 0.005 0.000 0.907 117 Q HN 0.172 nan 8.270 nan 0.000 0.433 118 L N -0.793 120.435 121.223 0.008 0.000 2.162 118 L HA 0.031 4.373 4.340 0.003 0.000 0.205 118 L C 1.849 178.725 176.870 0.010 0.000 1.086 118 L CA 0.994 55.840 54.840 0.009 0.000 0.778 118 L CB -0.524 41.539 42.059 0.007 0.000 0.928 118 L HN 0.367 nan 8.230 nan 0.000 0.446 119 L N -0.470 120.758 121.223 0.009 0.000 2.017 119 L HA -0.089 4.253 4.340 0.003 0.000 0.208 119 L C 1.165 178.049 176.870 0.024 0.000 1.073 119 L CA 1.611 56.458 54.840 0.011 0.000 0.745 119 L CB -0.599 41.465 42.059 0.008 0.000 0.894 119 L HN 0.145 nan 8.230 nan 0.000 0.432 120 L N 0.936 122.173 121.223 0.022 0.000 2.821 120 L HA 0.165 4.507 4.340 0.003 0.000 0.239 120 L C 0.826 177.718 176.870 0.037 0.000 1.391 120 L CA 0.125 54.981 54.840 0.028 0.000 1.231 120 L CB -1.732 40.330 42.059 0.005 0.000 1.598 120 L HN 0.311 nan 8.230 nan 0.000 0.428 121 S N -1.442 114.285 115.700 0.045 0.000 2.593 121 S HA 0.223 4.695 4.470 0.003 0.000 0.269 121 S C 1.464 176.114 174.600 0.083 0.000 1.334 121 S CA -0.545 57.685 58.200 0.050 0.000 1.015 121 S CB 0.954 64.178 63.200 0.041 0.000 0.912 121 S HN 0.451 nan 8.310 nan 0.000 0.541 122 R N 0.935 121.488 120.500 0.088 0.000 2.096 122 R HA -0.107 4.235 4.340 0.003 0.000 0.235 122 R C 1.995 178.377 176.300 0.138 0.000 1.127 122 R CA 1.761 57.944 56.100 0.138 0.000 0.968 122 R CB -0.418 29.952 30.300 0.116 0.000 0.861 122 R HN 0.712 nan 8.270 nan 0.000 0.440 123 E N 0.311 120.561 120.200 0.083 0.000 2.077 123 E HA -0.113 4.239 4.350 0.003 0.000 0.193 123 E C 2.016 178.666 176.600 0.084 0.000 0.989 123 E CA 1.132 57.569 56.400 0.061 0.000 0.800 123 E CB 0.002 29.723 29.700 0.036 0.000 0.746 123 E HN 0.200 nan 8.360 nan 0.000 0.452 124 R N -0.055 120.500 120.500 0.092 0.000 2.075 124 R HA -0.036 4.306 4.340 0.003 0.000 0.232 124 R C 2.396 178.806 176.300 0.182 0.000 1.126 124 R CA 0.889 57.052 56.100 0.106 0.000 0.963 124 R CB -0.375 29.970 30.300 0.076 0.000 0.858 124 R HN 0.188 nan 8.270 nan 0.000 0.435 125 L N 0.353 121.717 121.223 0.235 0.000 2.046 125 L HA -0.209 4.133 4.340 0.003 0.000 0.208 125 L C 2.336 179.505 176.870 0.500 0.000 1.077 125 L CA 0.820 55.906 54.840 0.410 0.000 0.747 125 L CB -0.328 41.957 42.059 0.377 0.000 0.896 125 L HN 0.180 nan 8.230 nan 0.000 0.432 126 L N -0.437 120.978 121.223 0.320 0.000 2.179 126 L HA -0.012 4.330 4.340 0.003 0.000 0.208 126 L C 2.531 179.434 176.870 0.054 0.000 1.096 126 L CA 1.758 56.636 54.840 0.063 0.000 0.779 126 L CB -0.677 41.260 42.059 -0.204 0.000 0.922 126 L HN 0.122 nan 8.230 nan 0.000 0.443 127 A N -0.304 122.563 122.820 0.079 0.000 1.877 127 A HA -0.094 4.228 4.320 0.003 0.000 0.216 127 A C 2.477 180.073 177.584 0.020 0.000 1.186 127 A CA 1.765 53.841 52.037 0.066 0.000 0.620 127 A CB -1.187 17.878 19.000 0.108 0.000 0.822 127 A HN 0.524 nan 8.150 nan 0.000 0.443 128 A N -0.998 121.847 122.820 0.041 0.000 1.892 128 A HA -0.156 4.166 4.320 0.003 0.000 0.218 128 A C 2.091 179.220 177.584 -0.759 0.000 1.188 128 A CA 1.841 53.676 52.037 -0.336 0.000 0.631 128 A CB -0.870 18.117 19.000 -0.023 0.000 0.822 128 A HN 0.717 nan 8.150 nan 0.000 0.447 129 F N 0.519 120.148 119.950 -0.536 0.000 2.095 129 F HA -0.237 4.292 4.527 0.002 0.000 0.298 129 F C 2.579 178.143 175.800 -0.393 0.000 1.104 129 F CA 2.394 60.004 58.000 -0.651 0.000 1.232 129 F CB -0.343 38.443 39.000 -0.358 0.000 0.987 129 F HN 0.324 nan 8.300 nan 0.000 0.475 130 Q N -0.564 119.125 119.800 -0.185 0.000 2.119 130 Q HA -0.202 4.140 4.340 0.003 0.000 0.201 130 Q C 2.179 178.039 176.000 -0.234 0.000 0.972 130 Q CA 1.362 57.065 55.803 -0.166 0.000 0.847 130 Q CB -0.167 28.537 28.738 -0.057 0.000 0.903 130 Q HN 0.477 nan 8.270 nan 0.000 0.433 131 Q N -0.233 119.395 119.800 -0.288 0.000 2.084 131 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 131 Q C 1.878 177.805 176.000 -0.122 0.000 0.978 131 Q CA 1.195 56.852 55.803 -0.244 0.000 0.844 131 Q CB -0.307 28.169 28.738 -0.435 0.000 0.898 131 Q HN 0.363 nan 8.270 nan 0.000 0.426 132 F N 1.318 121.015 119.950 -0.422 0.000 2.206 132 F HA -0.039 4.492 4.527 0.007 0.000 0.298 132 F C 1.123 176.691 175.800 -0.387 0.000 1.090 132 F CA 0.100 57.867 58.000 -0.390 0.000 1.323 132 F CB -0.886 37.882 39.000 -0.387 0.000 1.028 132 F HN 0.077 nan 8.300 nan 0.000 0.492 133 D N 0.617 120.811 120.400 -0.343 0.000 2.662 133 D HA -0.007 4.635 4.640 0.003 0.000 0.228 133 D C 1.448 177.639 176.300 -0.181 0.000 1.093 133 D CA 0.272 54.066 54.000 -0.343 0.000 1.075 133 D CB -0.026 40.434 40.800 -0.566 0.000 1.122 133 D HN 0.124 nan 8.370 nan 0.000 0.475 134 S N 1.377 117.001 115.700 -0.125 0.000 2.447 134 S HA -0.199 4.273 4.470 0.003 0.000 0.233 134 S C 1.289 175.848 174.600 -0.067 0.000 1.006 134 S CA 0.699 58.846 58.200 -0.088 0.000 0.957 134 S CB -0.078 63.077 63.200 -0.076 0.000 0.773 134 S HN 0.457 nan 8.310 nan 0.000 0.507 135 D N 0.480 120.842 120.400 -0.063 0.000 2.339 135 D HA 0.209 4.851 4.640 0.003 0.000 0.217 135 D C 1.351 177.633 176.300 -0.031 0.000 1.050 135 D CA 0.474 54.449 54.000 -0.042 0.000 0.856 135 D CB -0.859 39.920 40.800 -0.035 0.000 0.922 135 D HN 0.534 nan 8.370 nan 0.000 0.518 136 G N 0.896 109.673 108.800 -0.038 0.000 2.203 136 G HA2 -0.368 3.594 3.960 0.003 0.000 0.263 136 G HA3 -0.368 3.594 3.960 0.003 0.000 0.263 136 G C 1.057 175.964 174.900 0.012 0.000 1.012 136 G CA 0.980 46.072 45.100 -0.014 0.000 0.749 136 G HN 0.662 nan 8.290 nan 0.000 0.512 137 S N -1.165 114.543 115.700 0.013 0.000 2.515 137 S HA 0.348 4.820 4.470 0.003 0.000 0.231 137 S C 2.327 176.974 174.600 0.078 0.000 0.987 137 S CA 1.353 59.574 58.200 0.035 0.000 0.936 137 S CB 0.031 63.248 63.200 0.028 0.000 0.766 137 S HN 2.363 nan 8.310 nan 0.000 0.528 138 G N 0.627 109.502 108.800 0.125 0.000 2.176 138 G HA2 -0.220 3.741 3.960 0.003 0.000 0.253 138 G HA3 -0.220 3.741 3.960 0.003 0.000 0.253 138 G C -0.145 174.971 174.900 0.359 0.000 0.979 138 G CA 0.267 45.513 45.100 0.243 0.000 0.641 138 G HN 0.650 nan 8.290 nan 0.000 0.530 139 K N -0.276 120.269 120.400 0.242 0.000 2.501 139 K HA 0.625 4.947 4.320 0.003 0.000 0.252 139 K C -0.483 176.187 176.600 0.117 0.000 0.934 139 K CA -0.999 55.448 56.287 0.266 0.000 0.797 139 K CB 2.306 34.926 32.500 0.201 0.000 1.270 139 K HN 0.129 nan 8.250 nan 0.000 0.431 140 I N 2.760 123.411 120.570 0.135 0.000 2.352 140 I HA 0.086 4.258 4.170 0.003 0.000 0.290 140 I C 0.873 177.130 176.117 0.234 0.000 1.036 140 I CA -0.154 61.194 61.300 0.080 0.000 1.336 140 I CB 1.122 39.177 38.000 0.092 0.000 1.407 140 I HN 0.704 nan 8.210 nan 0.000 0.497 141 T N 1.370 115.946 114.554 0.036 0.000 2.897 141 T HA 0.158 4.510 4.350 0.003 0.000 0.278 141 T C 1.029 175.304 174.700 -0.708 0.000 0.981 141 T CA -0.745 61.271 62.100 -0.140 0.000 0.973 141 T CB 1.444 70.222 68.868 -0.151 0.000 1.092 141 T HN 0.570 nan 8.240 nan 0.000 0.543 142 N N 0.772 118.671 118.700 -1.336 0.000 2.061 142 N HA -0.192 4.550 4.740 0.003 0.000 0.193 142 N C 1.486 176.587 175.510 -0.682 0.000 1.030 142 N CA 2.063 54.157 53.050 -1.593 0.000 0.856 142 N CB -0.524 37.105 38.487 -1.428 0.000 1.023 142 N HN 0.720 nan 8.380 nan 0.000 0.424 143 E N 0.626 120.562 120.200 -0.439 0.000 2.118 143 E HA -0.122 4.230 4.350 0.003 0.000 0.195 143 E C 1.956 178.433 176.600 -0.205 0.000 0.992 143 E CA 1.198 57.445 56.400 -0.255 0.000 0.804 143 E CB -0.141 29.449 29.700 -0.184 0.000 0.741 143 E HN 0.578 nan 8.360 nan 0.000 0.458 144 E N -0.122 119.948 120.200 -0.216 0.000 2.106 144 E HA -0.146 4.206 4.350 0.003 0.000 0.192 144 E C 1.916 178.412 176.600 -0.173 0.000 0.984 144 E CA 0.516 56.816 56.400 -0.168 0.000 0.806 144 E CB -0.067 29.550 29.700 -0.139 0.000 0.750 144 E HN 0.109 nan 8.360 nan 0.000 0.458 145 L N 0.835 121.951 121.223 -0.178 0.000 2.046 145 L HA -0.062 4.280 4.340 0.003 0.000 0.208 145 L C 2.162 179.042 176.870 0.017 0.000 1.077 145 L CA 2.230 57.028 54.840 -0.070 0.000 0.747 145 L CB -1.003 41.081 42.059 0.042 0.000 0.896 145 L HN 0.101 nan 8.230 nan 0.000 0.432 146 G N -0.656 108.110 108.800 -0.057 0.000 2.476 146 G HA2 -0.382 3.580 3.960 0.003 0.000 0.218 146 G HA3 -0.382 3.580 3.960 0.003 0.000 0.218 146 G C 1.807 176.719 174.900 0.019 0.000 1.164 146 G CA 0.925 46.022 45.100 -0.005 0.000 0.768 146 G HN 0.457 nan 8.290 nan 0.000 0.560 147 R N 0.129 120.595 120.500 -0.057 0.000 2.117 147 R HA -0.038 4.304 4.340 0.003 0.000 0.243 147 R C 2.541 178.778 176.300 -0.105 0.000 1.143 147 R CA 1.284 57.339 56.100 -0.075 0.000 0.968 147 R CB -0.374 29.865 30.300 -0.100 0.000 0.863 147 R HN 0.447 nan 8.270 nan 0.000 0.444 148 L N -0.686 120.437 121.223 -0.168 0.000 2.191 148 L HA -0.110 4.232 4.340 0.003 0.000 0.212 148 L C 1.168 177.762 176.870 -0.460 0.000 1.103 148 L CA 0.989 55.608 54.840 -0.370 0.000 0.769 148 L CB -0.175 41.514 42.059 -0.617 0.000 0.908 148 L HN 0.141 nan 8.230 nan 0.000 0.438 149 F N -0.392 119.499 119.950 -0.098 0.000 2.647 149 F HA 0.344 4.873 4.527 0.004 0.000 0.300 149 F C 1.599 177.376 175.800 -0.037 0.000 1.106 149 F CA 0.201 58.170 58.000 -0.051 0.000 1.313 149 F CB 0.304 39.279 39.000 -0.041 0.000 1.007 149 F HN 0.087 nan 8.300 nan 0.000 0.536 150 G N 1.096 109.927 108.800 0.052 0.000 2.153 150 G HA2 -0.225 3.737 3.960 0.003 0.000 0.252 150 G HA3 -0.225 3.737 3.960 0.003 0.000 0.252 150 G C -0.008 174.910 174.900 0.031 0.000 0.994 150 G CA 0.331 45.447 45.100 0.027 0.000 0.698 150 G HN 0.504 nan 8.290 nan 0.000 0.521 151 V N -3.454 116.483 119.914 0.038 0.000 2.960 151 V HA 0.891 5.013 4.120 0.003 0.000 0.315 151 V C 1.342 177.426 176.094 -0.016 0.000 1.087 151 V CA 0.457 62.766 62.300 0.014 0.000 0.982 151 V CB 1.345 33.180 31.823 0.021 0.000 1.039 151 V HN 0.771 nan 8.190 nan 0.000 0.437 152 T N -1.383 113.153 114.554 -0.029 0.000 3.023 152 T HA 0.137 4.489 4.350 0.003 0.000 0.266 152 T C 0.424 175.079 174.700 -0.076 0.000 1.093 152 T CA 1.156 63.227 62.100 -0.049 0.000 1.129 152 T CB -0.434 68.409 68.868 -0.042 0.000 0.899 152 T HN 1.092 nan 8.240 nan 0.000 0.491 153 E N -0.537 119.617 120.200 -0.075 0.000 2.445 153 E HA 0.593 4.945 4.350 0.003 0.000 0.279 153 E C -1.882 174.663 176.600 -0.092 0.000 1.018 153 E CA -1.078 55.254 56.400 -0.114 0.000 0.816 153 E CB 1.713 31.344 29.700 -0.116 0.000 1.356 153 E HN -0.028 nan 8.360 nan 0.000 0.462 154 V N 1.626 121.467 119.914 -0.121 0.000 2.612 154 V HA 0.160 4.282 4.120 0.003 0.000 0.301 154 V C -0.489 175.584 176.094 -0.035 0.000 1.046 154 V CA -0.282 61.974 62.300 -0.075 0.000 0.946 154 V CB 1.608 33.391 31.823 -0.066 0.000 1.003 154 V HN 0.844 nan 8.190 nan 0.000 0.459 155 D N 2.575 122.970 120.400 -0.010 0.000 2.368 155 D HA -0.003 4.639 4.640 0.003 0.000 0.240 155 D C 0.655 176.999 176.300 0.073 0.000 1.169 155 D CA -0.246 53.763 54.000 0.016 0.000 0.906 155 D CB 0.532 41.335 40.800 0.005 0.000 1.187 155 D HN 0.424 nan 8.370 nan 0.000 0.435 156 D N 0.143 120.589 120.400 0.077 0.000 2.149 156 D HA -0.197 4.444 4.640 0.003 0.000 0.198 156 D C 1.508 177.902 176.300 0.157 0.000 0.990 156 D CA 1.284 55.364 54.000 0.133 0.000 0.839 156 D CB -0.102 40.750 40.800 0.087 0.000 0.948 156 D HN 0.789 nan 8.370 nan 0.000 0.460 157 E N -0.028 120.226 120.200 0.091 0.000 2.072 157 E HA -0.128 4.224 4.350 0.003 0.000 0.191 157 E C 1.721 178.391 176.600 0.117 0.000 0.985 157 E CA 1.236 57.684 56.400 0.081 0.000 0.801 157 E CB 0.158 29.874 29.700 0.027 0.000 0.750 157 E HN 0.074 nan 8.360 nan 0.000 0.452 158 T N 0.462 115.076 114.554 0.100 0.000 2.652 158 T HA -0.206 4.146 4.350 0.003 0.000 0.267 158 T C 1.245 176.061 174.700 0.193 0.000 1.039 158 T CA 1.334 63.490 62.100 0.095 0.000 1.153 158 T CB -0.571 68.320 68.868 0.039 0.000 0.863 158 T HN 0.444 nan 8.240 nan 0.000 0.428 159 W N 0.986 122.292 121.300 0.010 0.000 2.363 159 W HA -0.210 4.452 4.660 0.002 0.000 0.296 159 W C 2.364 178.906 176.519 0.038 0.000 1.212 159 W CA 1.439 58.796 57.345 0.020 0.000 1.260 159 W CB -0.284 29.189 29.460 0.021 0.000 1.131 159 W HN 0.475 nan 8.180 nan 0.000 0.530 160 H N 0.511 119.596 119.070 0.024 0.000 2.352 160 H HA -0.210 4.348 4.556 0.004 0.000 0.299 160 H C 2.350 177.602 175.328 -0.126 0.000 1.097 160 H CA 2.819 58.822 56.048 -0.076 0.000 1.311 160 H CB -0.361 29.394 29.762 -0.012 0.000 1.377 160 H HN 0.183 nan 8.280 nan 0.000 0.504 161 Q N -0.593 119.208 119.800 0.002 0.000 2.096 161 Q HA -0.131 4.211 4.340 0.003 0.000 0.204 161 Q C 2.496 178.398 176.000 -0.164 0.000 0.982 161 Q CA 1.725 57.497 55.803 -0.051 0.000 0.850 161 Q CB 0.045 28.785 28.738 0.004 0.000 0.901 161 Q HN 0.348 nan 8.270 nan 0.000 0.422 162 V N 0.944 120.721 119.914 -0.229 0.000 2.307 162 V HA -0.236 3.886 4.120 0.003 0.000 0.245 162 V C 2.154 177.991 176.094 -0.429 0.000 1.045 162 V CA 1.487 63.600 62.300 -0.312 0.000 1.024 162 V CB -0.486 31.081 31.823 -0.426 0.000 0.651 162 V HN 0.340 nan 8.190 nan 0.000 0.449 163 L N 0.529 121.379 121.223 -0.622 0.000 2.083 163 L HA -0.235 4.107 4.340 0.003 0.000 0.209 163 L C 2.817 179.463 176.870 -0.373 0.000 1.083 163 L CA 1.965 56.482 54.840 -0.538 0.000 0.752 163 L CB -0.806 40.898 42.059 -0.592 0.000 0.899 163 L HN 0.539 nan 8.230 nan 0.000 0.433 164 Q N 0.280 119.836 119.800 -0.407 0.000 2.167 164 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 164 Q C 1.585 177.473 176.000 -0.187 0.000 0.970 164 Q CA 1.525 57.149 55.803 -0.298 0.000 0.855 164 Q CB -0.281 28.277 28.738 -0.300 0.000 0.911 164 Q HN 0.560 nan 8.270 nan 0.000 0.438 165 E N 0.028 120.121 120.200 -0.179 0.000 2.285 165 E HA -0.053 4.299 4.350 0.003 0.000 0.194 165 E C 1.550 178.079 176.600 -0.119 0.000 0.997 165 E CA 1.126 57.448 56.400 -0.129 0.000 0.845 165 E CB 0.428 30.058 29.700 -0.116 0.000 0.782 165 E HN 0.719 nan 8.360 nan 0.000 0.491 166 C N -1.768 117.450 119.300 -0.137 0.000 4.150 166 C HA 0.208 4.670 4.460 0.003 0.000 0.330 166 C C 0.349 175.286 174.990 -0.089 0.000 1.905 166 C CA -0.708 58.250 59.018 -0.101 0.000 1.724 166 C CB -0.362 27.331 27.740 -0.079 0.000 3.096 166 C HN -0.018 nan 8.230 nan 0.000 0.601 167 D N 2.947 123.272 120.400 -0.125 0.000 2.619 167 D HA 0.155 4.797 4.640 0.003 0.000 0.224 167 D C 1.553 177.814 176.300 -0.065 0.000 1.133 167 D CA 0.216 54.160 54.000 -0.095 0.000 1.017 167 D CB 0.313 41.028 40.800 -0.143 0.000 1.077 167 D HN 0.767 nan 8.370 nan 0.000 0.503 168 K N 1.090 121.463 120.400 -0.045 0.000 2.211 168 K HA -0.152 4.170 4.320 0.003 0.000 0.203 168 K C 1.042 177.628 176.600 -0.023 0.000 1.050 168 K CA 0.864 57.129 56.287 -0.037 0.000 0.945 168 K CB -0.102 32.378 32.500 -0.033 0.000 0.732 168 K HN 0.090 nan 8.250 nan 0.000 0.451 169 N N 1.159 119.852 118.700 -0.011 0.000 2.270 169 N HA -0.066 4.676 4.740 0.003 0.000 0.198 169 N C -0.928 174.584 175.510 0.003 0.000 1.117 169 N CA 0.454 53.504 53.050 -0.000 0.000 0.845 169 N CB -0.537 37.957 38.487 0.012 0.000 0.980 169 N HN 0.388 nan 8.380 nan 0.000 0.486 170 N N 0.559 119.254 118.700 -0.008 0.000 2.735 170 N HA -0.194 4.548 4.740 0.003 0.000 0.248 170 N C -0.820 174.702 175.510 0.019 0.000 1.083 170 N CA 0.944 53.990 53.050 -0.005 0.000 0.703 170 N CB -1.022 37.463 38.487 -0.004 0.000 1.005 170 N HN 0.565 nan 8.380 nan 0.000 0.550 171 D N -1.001 119.420 120.400 0.034 0.000 2.349 171 D HA 0.205 4.847 4.640 0.003 0.000 0.214 171 D C 1.446 177.803 176.300 0.095 0.000 1.063 171 D CA 0.572 54.608 54.000 0.059 0.000 0.847 171 D CB -0.164 40.673 40.800 0.061 0.000 0.933 171 D HN 0.454 nan 8.370 nan 0.000 0.513 172 G N -0.137 108.722 108.800 0.099 0.000 2.176 172 G HA2 -0.257 3.705 3.960 0.003 0.000 0.253 172 G HA3 -0.257 3.705 3.960 0.003 0.000 0.253 172 G C -0.018 175.093 174.900 0.352 0.000 0.979 172 G CA 0.286 45.507 45.100 0.201 0.000 0.641 172 G HN 0.496 nan 8.290 nan 0.000 0.530 173 E N -1.276 119.073 120.200 0.249 0.000 2.416 173 E HA 0.617 4.969 4.350 0.003 0.000 0.273 173 E C -1.006 175.729 176.600 0.225 0.000 0.935 173 E CA -1.037 55.562 56.400 0.332 0.000 0.784 173 E CB 2.730 32.576 29.700 0.244 0.000 1.301 173 E HN 0.159 nan 8.360 nan 0.000 0.454 174 V N 2.470 122.559 119.914 0.292 0.000 2.326 174 V HA 0.132 4.254 4.120 0.003 0.000 0.281 174 V C -0.447 175.870 176.094 0.371 0.000 1.015 174 V CA -0.737 61.725 62.300 0.271 0.000 0.823 174 V CB 0.673 32.681 31.823 0.309 0.000 1.009 174 V HN 0.694 nan 8.190 nan 0.000 0.436 175 D N 2.747 123.309 120.400 0.269 0.000 2.411 175 D HA 0.117 4.759 4.640 0.003 0.000 0.251 175 D C 0.990 177.343 176.300 0.088 0.000 1.201 175 D CA -0.614 53.537 54.000 0.251 0.000 0.996 175 D CB 0.726 41.606 40.800 0.134 0.000 1.101 175 D HN 0.240 nan 8.370 nan 0.000 0.504 176 F N 0.183 119.832 119.950 -0.502 0.000 2.171 176 F HA -0.071 4.457 4.527 0.002 0.000 0.300 176 F C 1.894 177.567 175.800 -0.212 0.000 1.090 176 F CA 1.525 59.016 58.000 -0.848 0.000 1.293 176 F CB -0.181 38.168 39.000 -1.085 0.000 1.013 176 F HN 0.339 nan 8.300 nan 0.000 0.486 177 E N 0.510 120.560 120.200 -0.251 0.000 2.077 177 E HA -0.192 4.160 4.350 0.003 0.000 0.193 177 E C 2.089 178.578 176.600 -0.186 0.000 0.989 177 E CA 1.785 58.042 56.400 -0.239 0.000 0.800 177 E CB -0.364 29.289 29.700 -0.079 0.000 0.746 177 E HN 0.544 nan 8.360 nan 0.000 0.452 178 E N -0.316 119.838 120.200 -0.076 0.000 2.110 178 E HA -0.177 4.175 4.350 0.003 0.000 0.193 178 E C 1.800 178.410 176.600 0.017 0.000 0.988 178 E CA 0.766 57.152 56.400 -0.022 0.000 0.804 178 E CB -0.213 29.506 29.700 0.032 0.000 0.745 178 E HN 0.213 nan 8.360 nan 0.000 0.458 179 F N 1.285 121.164 119.950 -0.118 0.000 2.102 179 F HA -0.224 4.304 4.527 0.001 0.000 0.298 179 F C 2.107 177.805 175.800 -0.169 0.000 1.105 179 F CA 1.090 59.061 58.000 -0.048 0.000 1.239 179 F CB -0.214 38.855 39.000 0.114 0.000 0.991 179 F HN -0.207 nan 8.300 nan 0.000 0.474 180 V N 0.378 120.127 119.914 -0.275 0.000 2.295 180 V HA -0.305 3.817 4.120 0.003 0.000 0.246 180 V C 2.357 178.306 176.094 -0.242 0.000 1.049 180 V CA 2.204 64.294 62.300 -0.351 0.000 1.024 180 V CB -0.781 30.754 31.823 -0.480 0.000 0.648 180 V HN 0.362 nan 8.190 nan 0.000 0.447 181 E N 0.257 120.345 120.200 -0.188 0.000 2.077 181 E HA -0.263 4.089 4.350 0.003 0.000 0.193 181 E C 2.175 178.694 176.600 -0.135 0.000 0.989 181 E CA 1.943 58.263 56.400 -0.135 0.000 0.800 181 E CB -0.459 29.179 29.700 -0.103 0.000 0.746 181 E HN 0.528 nan 8.360 nan 0.000 0.452 182 M N -0.570 118.941 119.600 -0.147 0.000 2.082 182 M HA -0.217 4.265 4.480 0.003 0.000 0.258 182 M C 1.632 177.827 176.300 -0.176 0.000 1.069 182 M CA 1.818 57.029 55.300 -0.148 0.000 1.102 182 M CB -0.088 32.430 32.600 -0.138 0.000 1.336 182 M HN 0.207 nan 8.290 nan 0.000 0.404 183 M N -0.083 119.363 119.600 -0.257 0.000 2.200 183 M HA -0.157 4.324 4.480 0.003 0.000 0.265 183 M C 1.984 178.201 176.300 -0.138 0.000 1.066 183 M CA 1.590 56.752 55.300 -0.229 0.000 1.127 183 M CB -1.444 30.962 32.600 -0.324 0.000 1.379 183 M HN 0.430 nan 8.290 nan 0.000 0.420 184 Q N 0.405 120.127 119.800 -0.130 0.000 2.096 184 Q HA -0.185 4.156 4.340 0.003 0.000 0.204 184 Q C 2.073 178.029 176.000 -0.073 0.000 0.982 184 Q CA 1.456 57.205 55.803 -0.089 0.000 0.850 184 Q CB -0.174 28.514 28.738 -0.085 0.000 0.901 184 Q HN 0.552 nan 8.270 nan 0.000 0.422 185 K N 0.111 120.462 120.400 -0.080 0.000 2.062 185 K HA -0.054 4.268 4.320 0.003 0.000 0.205 185 K C 2.103 178.664 176.600 -0.065 0.000 1.051 185 K CA 0.736 56.983 56.287 -0.068 0.000 0.941 185 K CB 0.040 32.498 32.500 -0.070 0.000 0.719 185 K HN 0.160 nan 8.250 nan 0.000 0.440 186 I N 1.014 121.539 120.570 -0.074 0.000 2.226 186 I HA -0.276 3.896 4.170 0.003 0.000 0.245 186 I C 1.931 178.019 176.117 -0.049 0.000 1.100 186 I CA 1.396 62.656 61.300 -0.067 0.000 1.374 186 I CB -0.705 37.255 38.000 -0.066 0.000 1.057 186 I HN 0.224 nan 8.210 nan 0.000 0.413 187 C N -0.021 119.256 119.300 -0.037 0.000 2.906 187 C HA 0.159 4.621 4.460 0.003 0.000 0.274 187 C C 0.932 175.914 174.990 -0.014 0.000 1.257 187 C CA -0.687 58.326 59.018 -0.009 0.000 1.695 187 C CB -1.211 26.532 27.740 0.005 0.000 1.958 187 C HN 0.565 nan 8.230 nan 0.000 0.619 188 D N 0.824 121.208 120.400 -0.028 0.000 2.737 188 D HA -0.170 4.472 4.640 0.003 0.000 0.238 188 D C -0.638 175.651 176.300 -0.020 0.000 1.157 188 D CA 0.536 54.522 54.000 -0.025 0.000 0.694 188 D CB -0.827 39.961 40.800 -0.020 0.000 1.021 188 D HN 0.281 nan 8.370 nan 0.000 0.420 189 V N 0.373 120.272 119.914 -0.025 0.000 2.888 189 V HA 0.429 4.551 4.120 0.003 0.000 0.309 189 V C -0.294 175.784 176.094 -0.028 0.000 1.114 189 V CA -0.836 61.452 62.300 -0.020 0.000 0.940 189 V CB 2.437 34.251 31.823 -0.015 0.000 1.021 189 V HN 0.007 nan 8.190 nan 0.000 0.426 190 K N 2.913 123.301 120.400 -0.022 0.000 2.234 190 K HA 0.634 4.956 4.320 0.003 0.000 0.277 190 K C -0.230 176.360 176.600 -0.018 0.000 1.038 190 K CA -0.247 56.026 56.287 -0.024 0.000 0.888 190 K CB 1.468 33.957 32.500 -0.019 0.000 1.091 190 K HN 0.530 nan 8.250 nan 0.000 0.467 191 V N 0.000 119.899 119.914 -0.024 0.000 2.409 191 V HA 0.000 4.122 4.120 0.003 0.000 0.244 191 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 191 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556