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 1kce_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.656 176.600 0.093 0.000 0.988 2 K CA 0.000 56.347 56.287 0.100 0.000 0.838 2 K CB 0.000 32.543 32.500 0.071 0.000 1.064 3 Q N 0.418 120.277 119.800 0.099 0.000 2.297 3 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 3 Q C 1.725 177.799 176.000 0.122 0.000 0.962 3 Q CA 1.536 57.376 55.803 0.061 0.000 0.879 3 Q CB -0.438 28.252 28.738 -0.080 0.000 0.947 3 Q HN 0.567 nan 8.270 nan 0.000 0.462 4 Y N 1.718 122.059 120.300 0.068 0.000 2.184 4 Y HA -0.005 4.545 4.550 0.000 0.000 0.290 4 Y C 2.114 178.001 175.900 -0.022 0.000 1.129 4 Y CA 1.036 59.145 58.100 0.014 0.000 1.144 4 Y CB -0.196 38.269 38.460 0.009 0.000 0.995 4 Y HN -0.016 nan 8.280 nan 0.000 0.513 5 L N 0.159 121.401 121.223 0.032 0.000 2.131 5 L HA -0.188 4.152 4.340 0.000 0.000 0.210 5 L C 2.282 179.090 176.870 -0.103 0.000 1.092 5 L CA 1.607 56.411 54.840 -0.061 0.000 0.759 5 L CB -0.517 41.572 42.059 0.049 0.000 0.903 5 L HN 0.299 nan 8.230 nan 0.000 0.435 6 E N 0.024 120.191 120.200 -0.056 0.000 2.072 6 E HA -0.244 4.106 4.350 0.000 0.000 0.191 6 E C 2.099 178.632 176.600 -0.112 0.000 0.985 6 E CA 1.047 57.417 56.400 -0.050 0.000 0.801 6 E CB -0.119 29.580 29.700 -0.002 0.000 0.750 6 E HN 0.272 nan 8.360 nan 0.000 0.452 7 L N 0.683 121.797 121.223 -0.182 0.000 2.056 7 L HA -0.118 4.222 4.340 0.000 0.000 0.207 7 L C 2.239 178.919 176.870 -0.318 0.000 1.078 7 L CA 1.591 56.231 54.840 -0.332 0.000 0.749 7 L CB -0.345 41.461 42.059 -0.422 0.000 0.901 7 L HN 0.129 nan 8.230 nan 0.000 0.433 8 M N -1.068 118.315 119.600 -0.361 0.000 2.108 8 M HA -0.276 4.204 4.480 0.000 0.000 0.261 8 M C 2.300 178.493 176.300 -0.178 0.000 1.066 8 M CA 2.124 57.239 55.300 -0.309 0.000 1.107 8 M CB -0.097 32.281 32.600 -0.370 0.000 1.356 8 M HN 0.435 nan 8.290 nan 0.000 0.406 9 Q N 0.539 120.257 119.800 -0.138 0.000 2.123 9 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 9 Q C 1.852 177.810 176.000 -0.069 0.000 0.966 9 Q CA 1.839 57.596 55.803 -0.077 0.000 0.845 9 Q CB -0.236 28.475 28.738 -0.045 0.000 0.907 9 Q HN 0.474 nan 8.270 nan 0.000 0.439 10 K N -0.791 119.553 120.400 -0.093 0.000 2.057 10 K HA -0.111 4.210 4.320 0.000 0.000 0.207 10 K C 1.768 178.325 176.600 -0.073 0.000 1.049 10 K CA 1.474 57.714 56.287 -0.077 0.000 0.931 10 K CB -0.033 32.401 32.500 -0.108 0.000 0.714 10 K HN 0.156 nan 8.250 nan 0.000 0.440 11 V N 1.850 121.702 119.914 -0.103 0.000 2.343 11 V HA -0.256 3.864 4.120 0.000 0.000 0.247 11 V C 2.328 178.396 176.094 -0.043 0.000 1.051 11 V CA 1.559 63.816 62.300 -0.073 0.000 1.036 11 V CB -0.373 31.396 31.823 -0.089 0.000 0.654 11 V HN 0.329 nan 8.190 nan 0.000 0.451 12 L N -0.243 120.951 121.223 -0.050 0.000 2.093 12 L HA -0.148 4.192 4.340 0.000 0.000 0.208 12 L C 2.296 179.165 176.870 -0.002 0.000 1.085 12 L CA 1.473 56.298 54.840 -0.025 0.000 0.755 12 L CB -0.616 41.425 42.059 -0.029 0.000 0.904 12 L HN 0.348 nan 8.230 nan 0.000 0.435 13 D N -0.161 120.235 120.400 -0.006 0.000 2.162 13 D HA -0.110 4.530 4.640 0.000 0.000 0.203 13 D C 1.544 177.847 176.300 0.005 0.000 0.967 13 D CA 1.090 55.093 54.000 0.004 0.000 0.840 13 D CB 0.127 40.928 40.800 0.002 0.000 0.972 13 D HN 0.423 nan 8.370 nan 0.000 0.482 14 E N -0.034 120.167 120.200 0.001 0.000 2.562 14 E HA 0.257 4.607 4.350 0.000 0.000 0.214 14 E C 0.893 177.501 176.600 0.013 0.000 0.979 14 E CA -0.274 56.132 56.400 0.009 0.000 1.002 14 E CB 1.111 30.819 29.700 0.013 0.000 1.048 14 E HN -0.006 nan 8.360 nan 0.000 0.488 15 G N 1.145 109.949 108.800 0.007 0.000 2.491 15 G HA2 0.166 4.126 3.960 0.000 0.000 0.242 15 G HA3 0.166 4.126 3.960 0.000 0.000 0.242 15 G C -0.111 174.797 174.900 0.014 0.000 1.266 15 G CA -0.022 45.085 45.100 0.012 0.000 0.844 15 G HN -0.092 nan 8.290 nan 0.000 0.571 16 T N 1.854 116.418 114.554 0.016 0.000 2.829 16 T HA 0.342 4.692 4.350 0.000 0.000 0.282 16 T C 0.207 174.909 174.700 0.003 0.000 0.990 16 T CA -0.269 61.837 62.100 0.010 0.000 1.028 16 T CB 1.481 70.355 68.868 0.010 0.000 0.951 16 T HN 0.499 nan 8.240 nan 0.000 0.460 17 Q N 2.239 122.039 119.800 0.001 0.000 2.297 17 Q HA 0.336 4.676 4.340 0.000 0.000 0.267 17 Q C -0.330 175.665 176.000 -0.009 0.000 1.006 17 Q CA 0.535 56.336 55.803 -0.003 0.000 0.896 17 Q CB 0.522 29.261 28.738 0.001 0.000 1.186 17 Q HN 0.388 nan 8.270 nan 0.000 0.392 18 K N 1.908 122.297 120.400 -0.018 0.000 2.464 18 K HA 0.292 4.612 4.320 0.000 0.000 0.253 18 K C -0.992 175.597 176.600 -0.019 0.000 0.933 18 K CA -0.811 55.462 56.287 -0.023 0.000 0.801 18 K CB 1.802 34.280 32.500 -0.037 0.000 1.271 18 K HN 0.503 nan 8.250 nan 0.000 0.430 19 N N 3.578 122.273 118.700 -0.009 0.000 2.406 19 N HA 0.006 4.747 4.740 0.000 0.000 0.251 19 N C -1.103 174.409 175.510 0.003 0.000 1.069 19 N CA -0.084 52.968 53.050 0.004 0.000 0.947 19 N CB 0.735 39.227 38.487 0.008 0.000 1.111 19 N HN 0.656 nan 8.380 nan 0.000 0.497 20 D N 2.850 123.258 120.400 0.014 0.000 2.478 20 D HA 0.081 4.721 4.640 0.000 0.000 0.263 20 D C 1.042 177.374 176.300 0.053 0.000 1.153 20 D CA -0.557 53.454 54.000 0.019 0.000 1.038 20 D CB 1.222 42.023 40.800 0.002 0.000 1.120 20 D HN 0.453 nan 8.370 nan 0.000 0.564 21 R N -0.664 119.876 120.500 0.067 0.000 2.133 21 R HA -0.194 4.146 4.340 0.000 0.000 0.247 21 R C 1.917 178.270 176.300 0.088 0.000 1.151 21 R CA 2.504 58.654 56.100 0.082 0.000 0.971 21 R CB -0.704 29.660 30.300 0.106 0.000 0.866 21 R HN 0.717 nan 8.270 nan 0.000 0.447 22 T N -3.671 110.946 114.554 0.105 0.000 3.055 22 T HA 0.115 4.465 4.350 0.000 0.000 0.265 22 T C 1.396 176.125 174.700 0.049 0.000 1.111 22 T CA 0.817 62.964 62.100 0.079 0.000 1.118 22 T CB 0.108 69.011 68.868 0.059 0.000 0.909 22 T HN 0.492 nan 8.240 nan 0.000 0.501 23 G N 0.320 109.153 108.800 0.056 0.000 2.143 23 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 23 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 23 G C 0.770 175.691 174.900 0.035 0.000 0.981 23 G CA 0.619 45.742 45.100 0.038 0.000 0.665 23 G HN 0.563 nan 8.290 nan 0.000 0.528 24 T N -0.131 114.456 114.554 0.054 0.000 3.009 24 T HA 0.448 4.798 4.350 0.000 0.000 0.258 24 T C 1.574 176.324 174.700 0.085 0.000 1.063 24 T CA 1.613 63.744 62.100 0.050 0.000 1.139 24 T CB 0.055 68.933 68.868 0.016 0.000 0.890 24 T HN 2.187 nan 8.240 nan 0.000 0.471 25 G N 1.697 110.560 108.800 0.106 0.000 2.895 25 G HA2 0.120 4.080 3.960 0.000 0.000 0.686 25 G HA3 0.120 4.080 3.960 0.000 0.000 0.686 25 G C -0.234 174.700 174.900 0.057 0.000 1.108 25 G CA -0.549 44.587 45.100 0.059 0.000 0.761 25 G HN 0.745 nan 8.290 nan 0.000 0.611 26 T N -1.353 113.177 114.554 -0.040 0.000 2.865 26 T HA 0.786 5.136 4.350 0.000 0.000 0.294 26 T C -0.963 173.699 174.700 -0.064 0.000 1.119 26 T CA -0.961 61.062 62.100 -0.129 0.000 1.007 26 T CB 2.321 70.980 68.868 -0.349 0.000 1.225 26 T HN 1.526 nan 8.240 nan 0.000 0.515 27 L N 2.512 123.707 121.223 -0.047 0.000 2.325 27 L HA 0.769 5.109 4.340 0.000 0.000 0.281 27 L C -0.239 176.637 176.870 0.010 0.000 1.004 27 L CA 0.146 54.978 54.840 -0.012 0.000 0.823 27 L CB 1.492 43.546 42.059 -0.008 0.000 1.236 27 L HN 1.149 nan 8.230 nan 0.000 0.415 28 S N 5.159 120.874 115.700 0.025 0.000 2.588 28 S HA 0.871 5.341 4.470 0.000 0.000 0.275 28 S C -0.604 174.039 174.600 0.073 0.000 1.130 28 S CA -0.800 57.440 58.200 0.067 0.000 0.855 28 S CB 1.597 64.861 63.200 0.106 0.000 1.116 28 S HN 0.617 nan 8.310 nan 0.000 0.472 29 I N -1.200 119.429 120.570 0.097 0.000 3.067 29 I HA 0.867 5.037 4.170 0.000 0.000 0.312 29 I C -1.580 174.667 176.117 0.216 0.000 1.073 29 I CA -1.280 60.090 61.300 0.118 0.000 1.016 29 I CB 1.928 39.965 38.000 0.062 0.000 1.227 29 I HN 0.647 nan 8.210 nan 0.000 0.456 30 F N 2.212 122.182 119.950 0.033 0.000 2.507 30 F HA 0.747 5.274 4.527 -0.000 0.000 0.328 30 F C 0.190 176.009 175.800 0.032 0.000 1.136 30 F CA -0.236 57.782 58.000 0.030 0.000 0.930 30 F CB 1.470 40.483 39.000 0.022 0.000 1.166 30 F HN 0.957 nan 8.300 nan 0.000 0.436 31 G N 4.158 112.640 108.800 -0.531 0.000 3.405 31 G HA2 0.106 4.066 3.960 0.000 0.000 0.676 31 G HA3 0.106 4.066 3.960 0.000 0.000 0.676 31 G C -1.665 173.169 174.900 -0.109 0.000 1.039 31 G CA -0.176 44.653 45.100 -0.451 0.000 0.855 31 G HN 1.372 nan 8.290 nan 0.000 0.443 32 H N 0.673 119.614 119.070 -0.215 0.000 3.079 32 H HA 0.760 5.316 4.556 0.000 0.000 0.356 32 H C -0.728 174.559 175.328 -0.069 0.000 1.221 32 H CA -0.343 55.668 56.048 -0.062 0.000 1.185 32 H CB 1.995 31.811 29.762 0.090 0.000 1.882 32 H HN 0.737 nan 8.280 nan 0.000 0.543 33 Q N 3.853 123.286 119.800 -0.611 0.000 2.389 33 Q HA 0.617 4.957 4.340 0.000 0.000 0.277 33 Q C -1.642 174.159 176.000 -0.332 0.000 1.082 33 Q CA -0.932 54.674 55.803 -0.329 0.000 0.810 33 Q CB 2.086 30.651 28.738 -0.288 0.000 1.374 33 Q HN 0.713 nan 8.270 nan 0.000 0.422 34 M N 1.921 121.472 119.600 -0.081 0.000 2.575 34 M HA 0.575 5.055 4.480 0.000 0.000 0.284 34 M C -1.145 174.981 176.300 -0.290 0.000 1.253 34 M CA -0.749 54.437 55.300 -0.189 0.000 0.861 34 M CB 3.006 35.554 32.600 -0.086 0.000 1.733 34 M HN 0.530 nan 8.290 nan 0.000 0.462 35 R N 1.286 121.492 120.500 -0.490 0.000 2.628 35 R HA 0.717 5.057 4.340 0.000 0.000 0.288 35 R C -2.229 173.748 176.300 -0.538 0.000 0.980 35 R CA -0.367 55.517 56.100 -0.360 0.000 0.891 35 R CB 1.559 31.733 30.300 -0.210 0.000 1.188 35 R HN 0.621 nan 8.270 nan 0.000 0.450 36 F N 2.729 122.699 119.950 0.034 0.000 2.499 36 F HA 0.298 4.825 4.527 0.000 0.000 0.333 36 F C 0.264 176.116 175.800 0.087 0.000 1.138 36 F CA -0.970 57.078 58.000 0.080 0.000 0.945 36 F CB 1.641 40.729 39.000 0.146 0.000 1.181 36 F HN 0.386 nan 8.300 nan 0.000 0.435 37 N N 4.323 123.140 118.700 0.195 0.000 2.399 37 N HA 0.126 4.866 4.740 0.000 0.000 0.259 37 N C 0.782 176.398 175.510 0.176 0.000 1.160 37 N CA 0.181 53.320 53.050 0.149 0.000 0.946 37 N CB 0.702 39.245 38.487 0.094 0.000 1.156 37 N HN 0.752 nan 8.380 nan 0.000 0.489 38 L N 2.286 123.615 121.223 0.177 0.000 2.456 38 L HA -0.120 4.220 4.340 0.000 0.000 0.224 38 L C 1.911 178.882 176.870 0.168 0.000 1.148 38 L CA 0.622 55.569 54.840 0.178 0.000 0.825 38 L CB -0.112 42.031 42.059 0.141 0.000 0.937 38 L HN 0.555 nan 8.230 nan 0.000 0.450 39 Q N 0.150 120.025 119.800 0.125 0.000 2.172 39 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 39 Q C 1.452 177.520 176.000 0.114 0.000 0.964 39 Q CA 1.148 57.016 55.803 0.109 0.000 0.855 39 Q CB 0.167 28.953 28.738 0.081 0.000 0.918 39 Q HN 0.349 nan 8.270 nan 0.000 0.444 40 D N -0.575 119.895 120.400 0.116 0.000 2.371 40 D HA 0.149 4.790 4.640 0.000 0.000 0.221 40 D C 0.342 176.714 176.300 0.119 0.000 0.986 40 D CA 1.159 55.224 54.000 0.107 0.000 0.899 40 D CB 0.362 41.224 40.800 0.103 0.000 0.902 40 D HN 0.320 nan 8.370 nan 0.000 0.530 41 G N -0.088 108.800 108.800 0.146 0.000 2.334 41 G HA2 -0.043 3.917 3.960 0.000 0.000 0.566 41 G HA3 -0.043 3.917 3.960 0.000 0.000 0.566 41 G C -1.386 173.621 174.900 0.179 0.000 1.413 41 G CA -1.168 44.026 45.100 0.157 0.000 0.993 41 G HN 0.012 nan 8.290 nan 0.000 0.642 42 F N 3.314 123.259 119.950 -0.007 0.000 2.506 42 F HA 0.487 5.014 4.527 0.000 0.000 0.371 42 F C -1.036 174.693 175.800 -0.118 0.000 1.078 42 F CA -1.776 56.173 58.000 -0.085 0.000 1.195 42 F CB 1.224 40.109 39.000 -0.192 0.000 1.099 42 F HN 0.193 nan 8.300 nan 0.000 0.548 43 P HA 0.020 nan 4.420 nan 0.000 0.235 43 P C -0.819 176.152 177.300 -0.549 0.000 1.765 43 P CA 0.086 62.884 63.100 -0.503 0.000 1.034 43 P CB 0.076 31.334 31.700 -0.736 0.000 1.984 44 L N 3.042 124.082 121.223 -0.306 0.000 2.287 44 L HA 0.245 4.585 4.340 0.000 0.000 0.287 44 L C -0.055 176.720 176.870 -0.157 0.000 1.022 44 L CA -0.791 53.884 54.840 -0.275 0.000 0.814 44 L CB 1.668 43.560 42.059 -0.278 0.000 1.217 44 L HN -0.140 nan 8.230 nan 0.000 0.420 45 V N 4.461 124.256 119.914 -0.200 0.000 2.681 45 V HA -0.028 4.092 4.120 0.000 0.000 0.306 45 V C 1.499 177.656 176.094 0.105 0.000 1.077 45 V CA 1.273 63.489 62.300 -0.139 0.000 1.224 45 V CB 0.555 32.171 31.823 -0.344 0.000 0.879 45 V HN 1.019 nan 8.190 nan 0.000 0.494 46 T N -0.808 113.823 114.554 0.129 0.000 2.990 46 T HA -0.055 4.295 4.350 0.000 0.000 0.250 46 T C 1.473 176.282 174.700 0.182 0.000 1.041 46 T CA 0.508 62.729 62.100 0.201 0.000 1.010 46 T CB -0.093 68.894 68.868 0.199 0.000 1.003 46 T HN 0.772 nan 8.240 nan 0.000 0.499 47 T N 0.377 114.981 114.554 0.083 0.000 3.163 47 T HA 0.153 4.503 4.350 0.000 0.000 0.260 47 T C 0.414 175.116 174.700 0.003 0.000 1.156 47 T CA 0.069 62.148 62.100 -0.036 0.000 1.072 47 T CB -0.624 68.202 68.868 -0.070 0.000 0.937 47 T HN 0.817 nan 8.240 nan 0.000 0.528 48 K N -0.159 120.271 120.400 0.050 0.000 2.572 48 K HA 0.368 4.688 4.320 0.000 0.000 0.263 48 K C -1.275 175.357 176.600 0.054 0.000 0.932 48 K CA -1.057 55.259 56.287 0.048 0.000 0.838 48 K CB 1.493 33.993 32.500 -0.000 0.000 1.366 48 K HN -0.025 nan 8.250 nan 0.000 0.425 49 R N 2.706 123.235 120.500 0.050 0.000 2.370 49 R HA 0.204 4.544 4.340 0.000 0.000 0.309 49 R C -1.031 175.344 176.300 0.124 0.000 1.059 49 R CA -0.164 55.980 56.100 0.073 0.000 0.981 49 R CB 0.146 30.457 30.300 0.019 0.000 0.972 49 R HN 0.681 nan 8.270 nan 0.000 0.437 50 C N 4.086 123.516 119.300 0.216 0.000 2.366 50 C HA 0.340 4.800 4.460 0.000 0.000 0.345 50 C C -0.094 175.005 174.990 0.181 0.000 1.209 50 C CA -0.682 58.415 59.018 0.131 0.000 2.050 50 C CB 0.782 28.515 27.740 -0.012 0.000 2.359 50 C HN 0.946 nan 8.230 nan 0.000 0.527 51 H N 2.231 121.284 119.070 -0.029 0.000 2.597 51 H HA 0.334 4.890 4.556 0.000 0.000 0.303 51 H C 0.589 175.828 175.328 -0.148 0.000 1.057 51 H CA -0.971 55.061 56.048 -0.028 0.000 1.261 51 H CB 0.467 30.250 29.762 0.035 0.000 1.397 51 H HN 0.424 nan 8.280 nan 0.000 0.461 52 L N 3.963 125.073 121.223 -0.188 0.000 2.079 52 L HA -0.198 4.142 4.340 0.000 0.000 0.210 52 L C 2.755 179.454 176.870 -0.285 0.000 1.081 52 L CA 1.995 56.671 54.840 -0.274 0.000 0.752 52 L CB -1.048 40.914 42.059 -0.163 0.000 0.896 52 L HN 0.843 nan 8.230 nan 0.000 0.433 53 R N -0.773 119.599 120.500 -0.214 0.000 2.117 53 R HA -0.147 4.194 4.340 0.000 0.000 0.243 53 R C 2.099 178.228 176.300 -0.284 0.000 1.143 53 R CA 1.991 57.970 56.100 -0.201 0.000 0.968 53 R CB -0.527 29.636 30.300 -0.229 0.000 0.863 53 R HN 0.157 nan 8.270 nan 0.000 0.444 54 S N 0.847 116.138 115.700 -0.681 0.000 2.371 54 S HA 0.028 4.499 4.470 0.000 0.000 0.224 54 S C 1.951 176.454 174.600 -0.162 0.000 1.029 54 S CA 1.224 59.230 58.200 -0.322 0.000 0.978 54 S CB -0.155 62.983 63.200 -0.104 0.000 0.833 54 S HN 0.273 nan 8.310 nan 0.000 0.466 55 I N 1.416 121.726 120.570 -0.434 0.000 2.179 55 I HA -0.176 3.994 4.170 0.000 0.000 0.242 55 I C 2.075 178.036 176.117 -0.259 0.000 1.088 55 I CA 1.229 62.293 61.300 -0.395 0.000 1.357 55 I CB -0.409 37.232 38.000 -0.599 0.000 1.051 55 I HN 0.234 nan 8.210 nan 0.000 0.409 56 I N -0.004 120.401 120.570 -0.274 0.000 2.142 56 I HA -0.328 3.842 4.170 0.000 0.000 0.240 56 I C 2.663 178.687 176.117 -0.155 0.000 1.078 56 I CA 1.424 62.567 61.300 -0.263 0.000 1.343 56 I CB -0.716 37.177 38.000 -0.178 0.000 1.046 56 I HN 0.317 nan 8.210 nan 0.000 0.405 57 H N 0.238 119.300 119.070 -0.012 0.000 2.387 57 H HA -0.169 4.387 4.556 0.000 0.000 0.299 57 H C 2.100 177.506 175.328 0.129 0.000 1.090 57 H CA 1.470 57.580 56.048 0.103 0.000 1.332 57 H CB -0.133 29.607 29.762 -0.036 0.000 1.386 57 H HN 0.462 nan 8.280 nan 0.000 0.516 58 E N 0.573 120.820 120.200 0.079 0.000 2.077 58 E HA -0.143 4.207 4.350 0.000 0.000 0.193 58 E C 2.226 178.584 176.600 -0.404 0.000 0.989 58 E CA 0.572 56.929 56.400 -0.070 0.000 0.800 58 E CB 0.020 29.680 29.700 -0.067 0.000 0.746 58 E HN 0.166 nan 8.360 nan 0.000 0.452 59 L N 1.026 122.081 121.223 -0.281 0.000 2.046 59 L HA -0.140 4.200 4.340 0.000 0.000 0.208 59 L C 2.173 179.067 176.870 0.040 0.000 1.077 59 L CA 1.478 56.223 54.840 -0.159 0.000 0.747 59 L CB -0.377 41.618 42.059 -0.106 0.000 0.896 59 L HN 0.203 nan 8.230 nan 0.000 0.432 60 L N -2.136 119.137 121.223 0.083 0.000 2.141 60 L HA -0.214 4.126 4.340 0.000 0.000 0.209 60 L C 2.351 179.288 176.870 0.112 0.000 1.094 60 L CA 1.306 56.243 54.840 0.161 0.000 0.763 60 L CB -0.739 41.456 42.059 0.227 0.000 0.908 60 L HN 0.524 nan 8.230 nan 0.000 0.437 61 W N 0.619 121.833 121.300 -0.143 0.000 2.381 61 W HA -0.189 4.471 4.660 0.001 0.000 0.301 61 W C 2.236 178.733 176.519 -0.036 0.000 1.205 61 W CA 1.067 58.276 57.345 -0.226 0.000 1.285 61 W CB -0.306 29.105 29.460 -0.082 0.000 1.133 61 W HN -0.029 nan 8.180 nan 0.000 0.521 62 F N 0.665 120.535 119.950 -0.133 0.000 2.069 62 F HA -0.195 4.332 4.527 0.000 0.000 0.298 62 F C 2.356 178.057 175.800 -0.166 0.000 1.113 62 F CA 1.455 59.188 58.000 -0.445 0.000 1.214 62 F CB -1.564 37.057 39.000 -0.631 0.000 0.978 62 F HN -0.166 nan 8.300 nan 0.000 0.474 63 L N -0.571 120.861 121.223 0.347 0.000 2.261 63 L HA -0.239 4.101 4.340 0.000 0.000 0.216 63 L C 2.237 179.287 176.870 0.299 0.000 1.114 63 L CA 1.092 56.219 54.840 0.477 0.000 0.777 63 L CB -0.660 41.709 42.059 0.517 0.000 0.910 63 L HN 0.255 nan 8.230 nan 0.000 0.440 64 Q N -0.362 119.497 119.800 0.098 0.000 2.369 64 Q HA -0.018 4.322 4.340 0.000 0.000 0.206 64 Q C 1.474 177.414 176.000 -0.101 0.000 0.963 64 Q CA 0.710 56.496 55.803 -0.030 0.000 0.894 64 Q CB 0.160 28.835 28.738 -0.106 0.000 0.965 64 Q HN 0.607 nan 8.270 nan 0.000 0.475 65 G N 1.576 110.309 108.800 -0.112 0.000 2.136 65 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 65 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 65 G C -0.460 174.298 174.900 -0.237 0.000 0.989 65 G CA 0.192 45.206 45.100 -0.142 0.000 0.682 65 G HN 0.316 nan 8.290 nan 0.000 0.522 66 D N 0.232 120.414 120.400 -0.363 0.000 2.256 66 D HA 0.602 5.242 4.640 0.000 0.000 0.250 66 D C 1.591 177.485 176.300 -0.676 0.000 1.093 66 D CA 0.595 54.361 54.000 -0.390 0.000 0.882 66 D CB 1.051 41.695 40.800 -0.261 0.000 1.185 66 D HN 0.291 nan 8.370 nan 0.000 0.437 67 T N -0.194 114.190 114.554 -0.284 0.000 3.111 67 T HA 0.183 4.534 4.350 0.000 0.000 0.284 67 T C 0.416 175.229 174.700 0.189 0.000 0.983 67 T CA -0.659 61.318 62.100 -0.204 0.000 0.900 67 T CB -0.086 68.669 68.868 -0.189 0.000 1.132 67 T HN 0.252 nan 8.240 nan 0.000 0.531 68 N N 1.905 120.809 118.700 0.339 0.000 2.400 68 N HA 0.296 5.036 4.740 0.000 0.000 0.288 68 N C 1.113 176.855 175.510 0.386 0.000 1.024 68 N CA -0.549 52.684 53.050 0.304 0.000 0.894 68 N CB 1.875 40.467 38.487 0.176 0.000 1.173 68 N HN 0.411 nan 8.380 nan 0.000 0.487 69 I N 1.126 121.768 120.570 0.120 0.000 3.241 69 I HA -0.002 4.168 4.170 0.000 0.000 0.280 69 I C 1.649 177.606 176.117 -0.266 0.000 1.320 69 I CA 0.406 61.580 61.300 -0.210 0.000 1.413 69 I CB -0.201 37.589 38.000 -0.350 0.000 1.060 69 I HN 0.374 nan 8.210 nan 0.000 0.500 70 A N 2.142 124.939 122.820 -0.038 0.000 1.869 70 A HA -0.319 4.001 4.320 0.000 0.000 0.218 70 A C 2.314 179.915 177.584 0.028 0.000 1.203 70 A CA 2.279 54.330 52.037 0.023 0.000 0.638 70 A CB -1.392 17.666 19.000 0.096 0.000 0.831 70 A HN 0.694 nan 8.150 nan 0.000 0.450 71 Y N 0.559 120.853 120.300 -0.009 0.000 2.114 71 Y HA -0.242 4.309 4.550 0.000 0.000 0.282 71 Y C 2.002 177.814 175.900 -0.147 0.000 1.165 71 Y CA 2.124 60.217 58.100 -0.011 0.000 1.148 71 Y CB -0.407 38.134 38.460 0.134 0.000 0.972 71 Y HN 0.232 nan 8.280 nan 0.000 0.504 72 L N -0.806 120.225 121.223 -0.320 0.000 2.127 72 L HA -0.288 4.052 4.340 0.000 0.000 0.211 72 L C 2.384 179.097 176.870 -0.263 0.000 1.089 72 L CA 1.811 56.395 54.840 -0.427 0.000 0.757 72 L CB -0.726 41.022 42.059 -0.519 0.000 0.899 72 L HN 0.418 nan 8.230 nan 0.000 0.434 73 H N -0.537 118.383 119.070 -0.249 0.000 2.395 73 H HA -0.111 4.445 4.556 0.000 0.000 0.299 73 H C 2.034 177.229 175.328 -0.223 0.000 1.070 73 H CA 0.760 56.696 56.048 -0.188 0.000 1.356 73 H CB 0.314 30.014 29.762 -0.103 0.000 1.401 73 H HN 0.401 nan 8.280 nan 0.000 0.524 74 E N 0.620 120.738 120.200 -0.137 0.000 2.204 74 E HA -0.142 4.208 4.350 0.000 0.000 0.195 74 E C 0.698 177.119 176.600 -0.298 0.000 0.990 74 E CA 1.000 57.286 56.400 -0.189 0.000 0.821 74 E CB -0.001 29.580 29.700 -0.198 0.000 0.750 74 E HN 0.527 nan 8.360 nan 0.000 0.477 75 N N 0.544 118.964 118.700 -0.468 0.000 2.273 75 N HA 0.096 4.836 4.740 0.000 0.000 0.231 75 N C -0.741 174.502 175.510 -0.445 0.000 1.134 75 N CA -0.131 52.552 53.050 -0.611 0.000 0.856 75 N CB 0.604 38.339 38.487 -1.254 0.000 1.068 75 N HN 0.004 nan 8.380 nan 0.000 0.510 76 N N -0.228 118.315 118.700 -0.261 0.000 2.725 76 N HA -0.147 4.593 4.740 0.000 0.000 0.249 76 N C -1.144 174.306 175.510 -0.099 0.000 1.103 76 N CA 0.521 53.476 53.050 -0.158 0.000 0.707 76 N CB -1.211 37.195 38.487 -0.135 0.000 1.043 76 N HN 0.045 nan 8.380 nan 0.000 0.553 77 V N 1.208 121.061 119.914 -0.102 0.000 2.350 77 V HA 0.309 4.429 4.120 0.000 0.000 0.276 77 V C 1.447 177.585 176.094 0.072 0.000 1.028 77 V CA 0.208 62.498 62.300 -0.017 0.000 0.860 77 V CB 1.547 33.319 31.823 -0.086 0.000 0.990 77 V HN 0.400 nan 8.190 nan 0.000 0.453 78 T N 0.846 115.455 114.554 0.093 0.000 3.085 78 T HA 0.132 4.482 4.350 0.000 0.000 0.264 78 T C 1.496 176.251 174.700 0.092 0.000 1.019 78 T CA 0.342 62.520 62.100 0.129 0.000 0.910 78 T CB -0.304 68.608 68.868 0.073 0.000 1.059 78 T HN 0.582 nan 8.240 nan 0.000 0.542 79 I N -2.671 117.921 120.570 0.038 0.000 2.315 79 I HA 0.001 4.171 4.170 0.000 0.000 0.251 79 I C 1.576 177.627 176.117 -0.110 0.000 1.125 79 I CA 1.205 62.449 61.300 -0.094 0.000 1.392 79 I CB -0.597 37.264 38.000 -0.231 0.000 1.065 79 I HN 0.219 nan 8.210 nan 0.000 0.424 80 W N 1.470 122.873 121.300 0.172 0.000 3.239 80 W HA 0.165 4.825 4.660 0.001 0.000 0.348 80 W C 1.555 178.256 176.519 0.303 0.000 1.183 80 W CA -0.485 57.051 57.345 0.319 0.000 1.819 80 W CB 0.052 29.613 29.460 0.168 0.000 1.091 80 W HN 0.049 nan 8.180 nan 0.000 0.629 81 D N 0.888 121.478 120.400 0.316 0.000 2.123 81 D HA -0.204 4.436 4.640 0.000 0.000 0.196 81 D C 1.399 177.723 176.300 0.042 0.000 0.992 81 D CA 1.530 55.638 54.000 0.180 0.000 0.833 81 D CB -0.230 40.655 40.800 0.141 0.000 0.954 81 D HN 0.241 nan 8.370 nan 0.000 0.455 82 E N -0.874 119.195 120.200 -0.218 0.000 2.472 82 E HA -0.087 4.263 4.350 0.000 0.000 0.200 82 E C 1.227 177.366 176.600 -0.770 0.000 1.046 82 E CA 0.430 56.418 56.400 -0.687 0.000 0.871 82 E CB -0.077 28.859 29.700 -1.273 0.000 0.806 82 E HN 0.511 nan 8.360 nan 0.000 0.533 83 W N -0.345 121.078 121.300 0.204 0.000 2.871 83 W HA 0.493 5.153 4.660 0.000 0.000 0.340 83 W C 0.386 177.014 176.519 0.182 0.000 1.058 83 W CA -0.489 56.990 57.345 0.223 0.000 1.633 83 W CB 0.148 29.823 29.460 0.359 0.000 1.067 83 W HN -0.092 nan 8.180 nan 0.000 0.554 84 A N 2.185 125.193 122.820 0.312 0.000 2.322 84 A HA 0.311 4.631 4.320 0.000 0.000 0.269 84 A C 0.305 177.962 177.584 0.122 0.000 1.094 84 A CA -0.095 52.066 52.037 0.208 0.000 0.807 84 A CB 0.332 19.438 19.000 0.177 0.000 1.047 84 A HN 0.143 nan 8.150 nan 0.000 0.487 85 D N 0.056 120.514 120.400 0.096 0.000 2.440 85 D HA 0.001 4.641 4.640 0.000 0.000 0.269 85 D C 0.968 177.300 176.300 0.053 0.000 1.249 85 D CA 0.043 54.081 54.000 0.064 0.000 1.055 85 D CB 0.059 40.890 40.800 0.052 0.000 1.104 85 D HN 0.659 nan 8.370 nan 0.000 0.561 86 E N -0.626 119.598 120.200 0.039 0.000 2.171 86 E HA -0.273 4.077 4.350 0.000 0.000 0.197 86 E C 0.648 177.272 176.600 0.040 0.000 0.997 86 E CA 1.274 57.695 56.400 0.034 0.000 0.810 86 E CB -0.213 29.502 29.700 0.025 0.000 0.738 86 E HN 0.486 nan 8.360 nan 0.000 0.467 87 N N -0.998 117.727 118.700 0.041 0.000 2.322 87 N HA 0.136 4.876 4.740 0.000 0.000 0.194 87 N C 0.646 176.188 175.510 0.052 0.000 1.126 87 N CA 0.538 53.614 53.050 0.043 0.000 0.845 87 N CB 1.104 39.613 38.487 0.035 0.000 0.976 87 N HN 0.282 nan 8.380 nan 0.000 0.475 88 G N 0.055 108.890 108.800 0.059 0.000 2.162 88 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 88 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 88 G C -0.572 174.374 174.900 0.077 0.000 0.976 88 G CA -0.103 45.032 45.100 0.059 0.000 0.655 88 G HN 0.310 nan 8.290 nan 0.000 0.533 89 D N -0.338 120.106 120.400 0.075 0.000 2.304 89 D HA 0.474 5.114 4.640 0.000 0.000 0.247 89 D C 1.430 177.780 176.300 0.084 0.000 1.089 89 D CA -0.238 53.806 54.000 0.074 0.000 0.910 89 D CB 1.414 42.239 40.800 0.042 0.000 1.199 89 D HN 0.139 nan 8.370 nan 0.000 0.426 90 L N 0.892 122.156 121.223 0.068 0.000 2.638 90 L HA 0.242 4.582 4.340 0.000 0.000 0.232 90 L C 1.223 178.078 176.870 -0.025 0.000 1.099 90 L CA 0.129 54.998 54.840 0.048 0.000 0.883 90 L CB 0.224 42.283 42.059 -0.000 0.000 1.136 90 L HN 0.665 nan 8.230 nan 0.000 0.492 91 G N 1.042 109.815 108.800 -0.046 0.000 2.549 91 G HA2 -0.147 3.813 3.960 0.000 0.000 0.404 91 G HA3 -0.147 3.813 3.960 0.000 0.000 0.404 91 G C -2.652 172.162 174.900 -0.143 0.000 1.292 91 G CA -0.598 44.452 45.100 -0.085 0.000 0.935 91 G HN -0.082 nan 8.290 nan 0.000 0.512 92 P HA 0.335 nan 4.420 nan 0.000 0.225 92 P C 1.018 178.150 177.300 -0.279 0.000 1.768 92 P CA 0.497 63.474 63.100 -0.204 0.000 0.943 92 P CB -0.314 31.270 31.700 -0.193 0.000 1.936 93 V N -1.386 118.332 119.914 -0.328 0.000 3.751 93 V HA 0.057 4.177 4.120 0.000 0.000 0.274 93 V C 1.641 177.442 176.094 -0.489 0.000 0.960 93 V CA -0.227 61.784 62.300 -0.482 0.000 0.960 93 V CB -1.190 30.309 31.823 -0.539 0.000 1.244 93 V HN 0.086 nan 8.190 nan 0.000 0.417 94 Y N 1.320 121.322 120.300 -0.496 0.000 2.024 94 Y HA -0.285 4.266 4.550 0.000 0.000 0.257 94 Y C 2.767 178.118 175.900 -0.916 0.000 1.233 94 Y CA 2.732 60.356 58.100 -0.795 0.000 1.087 94 Y CB -1.830 35.785 38.460 -1.408 0.000 0.905 94 Y HN 0.758 nan 8.280 nan 0.000 0.503 95 G N -0.355 108.038 108.800 -0.678 0.000 2.491 95 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 95 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 95 G C 1.762 176.518 174.900 -0.239 0.000 1.180 95 G CA 1.391 46.186 45.100 -0.509 0.000 0.774 95 G HN 0.270 nan 8.290 nan 0.000 0.562 96 K N -0.006 120.259 120.400 -0.225 0.000 2.057 96 K HA -0.088 4.232 4.320 0.000 0.000 0.207 96 K C 2.599 179.209 176.600 0.016 0.000 1.049 96 K CA 1.254 57.474 56.287 -0.111 0.000 0.931 96 K CB -0.239 32.175 32.500 -0.143 0.000 0.714 96 K HN 0.247 nan 8.250 nan 0.000 0.440 97 Q N -0.749 119.071 119.800 0.033 0.000 2.167 97 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 97 Q C 2.008 178.290 176.000 0.470 0.000 0.970 97 Q CA 1.057 57.000 55.803 0.233 0.000 0.855 97 Q CB -0.347 28.524 28.738 0.221 0.000 0.911 97 Q HN 0.380 nan 8.270 nan 0.000 0.438 98 W N 1.265 122.641 121.300 0.127 0.000 2.379 98 W HA -0.056 4.604 4.660 0.000 0.000 0.307 98 W C 2.063 178.666 176.519 0.140 0.000 1.200 98 W CA 0.659 58.096 57.345 0.153 0.000 1.297 98 W CB -0.251 29.311 29.460 0.169 0.000 1.140 98 W HN 0.119 nan 8.180 nan 0.000 0.507 99 R N -0.862 119.837 120.500 0.332 0.000 2.265 99 R HA 0.333 4.673 4.340 0.000 0.000 0.194 99 R C 0.367 176.751 176.300 0.140 0.000 0.931 99 R CA 0.827 57.038 56.100 0.186 0.000 1.032 99 R CB -0.258 30.084 30.300 0.069 0.000 0.980 99 R HN 0.014 nan 8.270 nan 0.000 0.497 100 A N 0.576 123.502 122.820 0.178 0.000 3.422 100 A HA 0.128 4.448 4.320 0.000 0.000 0.271 100 A C -1.158 176.635 177.584 0.348 0.000 1.104 100 A CA -0.680 51.489 52.037 0.221 0.000 0.899 100 A CB -0.108 18.912 19.000 0.033 0.000 1.309 100 A HN 0.314 nan 8.150 nan 0.000 0.580 101 W N 4.183 125.562 121.300 0.132 0.000 2.469 101 W HA 0.258 4.917 4.660 -0.000 0.000 0.321 101 W C -2.841 173.693 176.519 0.024 0.000 1.415 101 W CA -1.547 55.842 57.345 0.073 0.000 1.308 101 W CB 0.825 30.311 29.460 0.042 0.000 1.368 101 W HN 0.343 nan 8.180 nan 0.000 0.546 102 P HA 0.036 nan 4.420 nan 0.000 0.282 102 P C 0.104 177.348 177.300 -0.093 0.000 1.262 102 P CA 0.196 63.139 63.100 -0.262 0.000 0.773 102 P CB 1.040 32.571 31.700 -0.283 0.000 0.879 103 T N 1.253 115.776 114.554 -0.053 0.000 2.882 103 T HA 0.278 4.628 4.350 0.000 0.000 0.287 103 T C -1.624 173.063 174.700 -0.023 0.000 1.014 103 T CA -1.696 60.435 62.100 0.052 0.000 1.049 103 T CB -0.065 68.821 68.868 0.031 0.000 1.001 103 T HN 0.142 nan 8.240 nan 0.000 0.525 104 P HA -0.023 nan 4.420 nan 0.000 0.219 104 P C 0.498 177.784 177.300 -0.023 0.000 1.146 104 P CA 1.046 64.141 63.100 -0.008 0.000 0.808 104 P CB -0.187 31.522 31.700 0.015 0.000 0.779 105 D N -2.892 117.495 120.400 -0.021 0.000 2.358 105 D HA 0.286 4.926 4.640 0.000 0.000 0.224 105 D C 1.305 177.585 176.300 -0.033 0.000 1.123 105 D CA 0.193 54.181 54.000 -0.020 0.000 0.833 105 D CB -0.505 40.291 40.800 -0.007 0.000 0.946 105 D HN 0.146 nan 8.370 nan 0.000 0.505 106 G N -0.006 108.752 108.800 -0.069 0.000 2.234 106 G HA2 -0.313 3.647 3.960 0.000 0.000 0.235 106 G HA3 -0.313 3.647 3.960 0.000 0.000 0.235 106 G C 0.569 175.390 174.900 -0.132 0.000 0.997 106 G CA -0.238 44.812 45.100 -0.084 0.000 0.623 106 G HN 0.395 nan 8.290 nan 0.000 0.514 107 R N -0.223 120.210 120.500 -0.111 0.000 2.747 107 R HA 0.631 4.972 4.340 0.000 0.000 0.278 107 R C -0.245 175.900 176.300 -0.258 0.000 1.153 107 R CA -0.102 55.959 56.100 -0.066 0.000 1.206 107 R CB 0.219 30.520 30.300 0.001 0.000 1.161 107 R HN 0.509 nan 8.270 nan 0.000 0.589 108 H N -0.606 118.502 119.070 0.063 0.000 2.771 108 H HA 0.350 4.906 4.556 0.000 0.000 0.361 108 H C -0.852 174.533 175.328 0.095 0.000 1.108 108 H CA -0.597 55.504 56.048 0.088 0.000 1.201 108 H CB 1.386 31.181 29.762 0.055 0.000 1.681 108 H HN 0.173 nan 8.280 nan 0.000 0.534 109 I N 2.013 122.726 120.570 0.240 0.000 2.354 109 I HA 0.110 4.280 4.170 0.000 0.000 0.292 109 I C 0.009 176.225 176.117 0.165 0.000 0.989 109 I CA -0.607 60.784 61.300 0.151 0.000 1.188 109 I CB 1.363 39.405 38.000 0.070 0.000 1.342 109 I HN 0.656 nan 8.210 nan 0.000 0.457 110 D N 5.846 126.315 120.400 0.115 0.000 2.456 110 D HA 0.198 4.838 4.640 0.000 0.000 0.219 110 D C 0.964 177.323 176.300 0.099 0.000 1.126 110 D CA -0.149 53.924 54.000 0.123 0.000 0.890 110 D CB 0.892 41.753 40.800 0.101 0.000 1.025 110 D HN 0.434 nan 8.370 nan 0.000 0.511 111 Q N 2.659 122.517 119.800 0.095 0.000 2.170 111 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 111 Q C 1.542 177.554 176.000 0.020 0.000 0.976 111 Q CA 0.789 56.595 55.803 0.006 0.000 0.858 111 Q CB 0.429 29.129 28.738 -0.062 0.000 0.907 111 Q HN 0.601 nan 8.270 nan 0.000 0.433 112 I N 0.345 120.991 120.570 0.128 0.000 2.286 112 I HA -0.174 3.996 4.170 0.000 0.000 0.245 112 I C 2.139 178.342 176.117 0.143 0.000 1.104 112 I CA 1.374 62.770 61.300 0.161 0.000 1.397 112 I CB -1.391 36.828 38.000 0.364 0.000 1.072 112 I HN 0.155 nan 8.210 nan 0.000 0.417 113 T N 0.779 115.466 114.554 0.222 0.000 2.746 113 T HA -0.140 4.210 4.350 0.000 0.000 0.267 113 T C 1.938 176.677 174.700 0.065 0.000 1.039 113 T CA 2.006 64.209 62.100 0.172 0.000 1.142 113 T CB -0.287 68.698 68.868 0.194 0.000 0.866 113 T HN 0.334 nan 8.240 nan 0.000 0.444 114 T N 1.794 116.373 114.554 0.041 0.000 2.684 114 T HA -0.094 4.256 4.350 0.000 0.000 0.267 114 T C 2.146 176.829 174.700 -0.027 0.000 1.036 114 T CA 1.055 63.153 62.100 -0.003 0.000 1.148 114 T CB -0.606 68.246 68.868 -0.027 0.000 0.863 114 T HN 0.127 nan 8.240 nan 0.000 0.436 115 V N 1.281 121.172 119.914 -0.039 0.000 2.343 115 V HA -0.127 3.993 4.120 0.000 0.000 0.247 115 V C 2.492 178.518 176.094 -0.113 0.000 1.051 115 V CA 1.423 63.680 62.300 -0.071 0.000 1.036 115 V CB -0.615 31.170 31.823 -0.063 0.000 0.654 115 V HN 0.419 nan 8.190 nan 0.000 0.451 116 L N 0.089 121.254 121.223 -0.098 0.000 2.012 116 L HA -0.215 4.125 4.340 0.000 0.000 0.210 116 L C 2.463 179.288 176.870 -0.075 0.000 1.073 116 L CA 1.762 56.537 54.840 -0.108 0.000 0.748 116 L CB -0.617 41.395 42.059 -0.078 0.000 0.891 116 L HN 0.409 nan 8.230 nan 0.000 0.431 117 N N -0.496 118.179 118.700 -0.041 0.000 2.309 117 N HA -0.183 4.558 4.740 0.000 0.000 0.182 117 N C 1.802 177.289 175.510 -0.038 0.000 1.018 117 N CA 1.017 54.050 53.050 -0.030 0.000 0.876 117 N CB -0.100 38.381 38.487 -0.011 0.000 0.972 117 N HN 0.489 nan 8.380 nan 0.000 0.434 118 Q N 0.274 120.046 119.800 -0.047 0.000 2.083 118 Q HA 0.079 4.419 4.340 0.000 0.000 0.198 118 Q C 2.130 178.097 176.000 -0.054 0.000 0.969 118 Q CA 0.649 56.425 55.803 -0.044 0.000 0.838 118 Q CB -0.010 28.704 28.738 -0.039 0.000 0.900 118 Q HN 0.324 nan 8.270 nan 0.000 0.436 119 L N 0.540 121.715 121.223 -0.081 0.000 2.131 119 L HA -0.192 4.148 4.340 0.000 0.000 0.210 119 L C 2.147 178.974 176.870 -0.071 0.000 1.092 119 L CA 1.192 55.977 54.840 -0.091 0.000 0.759 119 L CB -0.190 41.778 42.059 -0.152 0.000 0.903 119 L HN 0.138 nan 8.230 nan 0.000 0.435 120 K N -0.702 119.661 120.400 -0.062 0.000 2.211 120 K HA 0.029 4.349 4.320 0.000 0.000 0.201 120 K C 1.498 178.076 176.600 -0.037 0.000 1.052 120 K CA 0.639 56.897 56.287 -0.047 0.000 0.973 120 K CB 0.138 32.613 32.500 -0.041 0.000 0.766 120 K HN 0.319 nan 8.250 nan 0.000 0.466 121 N N 0.343 119.022 118.700 -0.034 0.000 2.368 121 N HA -0.053 4.687 4.740 0.000 0.000 0.178 121 N C -0.337 175.156 175.510 -0.029 0.000 1.076 121 N CA 0.677 53.710 53.050 -0.028 0.000 0.889 121 N CB 0.744 39.218 38.487 -0.022 0.000 1.040 121 N HN 0.040 nan 8.380 nan 0.000 0.463 122 D N 0.099 120.479 120.400 -0.033 0.000 3.118 122 D HA 0.144 4.784 4.640 0.000 0.000 0.286 122 D C -1.935 174.342 176.300 -0.039 0.000 1.255 122 D CA -1.316 52.665 54.000 -0.032 0.000 0.748 122 D CB 0.854 41.638 40.800 -0.026 0.000 1.332 122 D HN -0.055 nan 8.370 nan 0.000 0.575 123 P HA -0.091 nan 4.420 nan 0.000 0.219 123 P C 0.472 177.723 177.300 -0.083 0.000 1.146 123 P CA 0.820 63.882 63.100 -0.063 0.000 0.808 123 P CB 0.487 32.145 31.700 -0.069 0.000 0.779 124 D N -0.372 119.984 120.400 -0.074 0.000 2.363 124 D HA -0.008 4.632 4.640 0.000 0.000 0.226 124 D C 0.865 177.136 176.300 -0.047 0.000 1.020 124 D CA 0.410 54.359 54.000 -0.084 0.000 0.892 124 D CB -0.189 40.574 40.800 -0.062 0.000 0.900 124 D HN 0.136 nan 8.370 nan 0.000 0.531 125 S N 0.339 116.022 115.700 -0.028 0.000 2.558 125 S HA 0.009 4.479 4.470 0.000 0.000 0.288 125 S C 1.123 175.739 174.600 0.027 0.000 1.318 125 S CA -0.087 58.111 58.200 -0.003 0.000 1.056 125 S CB 0.658 63.854 63.200 -0.006 0.000 0.853 125 S HN 0.108 nan 8.310 nan 0.000 0.505 126 R N 2.583 123.105 120.500 0.037 0.000 2.427 126 R HA 0.227 4.567 4.340 0.000 0.000 0.262 126 R C 0.803 177.133 176.300 0.050 0.000 0.943 126 R CA 0.042 56.183 56.100 0.068 0.000 1.081 126 R CB 0.263 30.600 30.300 0.061 0.000 1.166 126 R HN 0.531 nan 8.270 nan 0.000 0.534 127 R N 0.531 121.047 120.500 0.025 0.000 2.577 127 R HA 0.281 4.621 4.340 0.000 0.000 0.344 127 R C -0.183 176.104 176.300 -0.022 0.000 1.037 127 R CA -0.134 55.964 56.100 -0.004 0.000 1.102 127 R CB 0.592 30.879 30.300 -0.021 0.000 1.313 127 R HN 0.056 nan 8.270 nan 0.000 0.561 128 I N 2.285 122.868 120.570 0.022 0.000 2.349 128 I HA 0.151 4.321 4.170 0.000 0.000 0.302 128 I C -0.134 175.987 176.117 0.007 0.000 1.180 128 I CA 0.522 61.849 61.300 0.045 0.000 1.405 128 I CB -0.120 37.961 38.000 0.135 0.000 1.474 128 I HN 0.010 nan 8.210 nan 0.000 0.632 129 I N 5.053 125.534 120.570 -0.147 0.000 2.730 129 I HA 0.505 4.675 4.170 0.000 0.000 0.298 129 I C -0.661 175.136 176.117 -0.533 0.000 1.089 129 I CA -0.984 60.085 61.300 -0.386 0.000 1.041 129 I CB 2.865 40.594 38.000 -0.452 0.000 1.235 129 I HN -0.020 nan 8.210 nan 0.000 0.423 130 V N 3.354 122.729 119.914 -0.898 0.000 2.531 130 V HA 0.454 4.574 4.120 0.000 0.000 0.301 130 V C -0.465 175.090 176.094 -0.900 0.000 1.034 130 V CA -0.453 61.274 62.300 -0.955 0.000 0.865 130 V CB 1.894 32.830 31.823 -1.477 0.000 0.995 130 V HN 0.747 nan 8.190 nan 0.000 0.424 131 S N 2.892 118.326 115.700 -0.444 0.000 2.521 131 S HA 0.749 5.219 4.470 0.000 0.000 0.295 131 S C 0.553 175.382 174.600 0.382 0.000 1.098 131 S CA 0.270 58.427 58.200 -0.072 0.000 0.999 131 S CB 1.934 65.119 63.200 -0.024 0.000 1.034 131 S HN 0.993 nan 8.310 nan 0.000 0.483 132 A N 4.172 127.311 122.820 0.532 0.000 2.343 132 A HA 0.257 4.577 4.320 0.000 0.000 0.223 132 A C 0.587 178.408 177.584 0.396 0.000 1.214 132 A CA -0.419 51.926 52.037 0.512 0.000 0.900 132 A CB -0.014 19.302 19.000 0.527 0.000 0.942 132 A HN 0.860 nan 8.150 nan 0.000 0.507 133 W N 2.643 124.154 121.300 0.350 0.000 1.828 133 W HA 0.157 4.816 4.660 -0.000 0.000 0.470 133 W C -0.427 176.250 176.519 0.264 0.000 0.786 133 W CA -0.373 57.125 57.345 0.255 0.000 1.816 133 W CB -0.061 29.560 29.460 0.269 0.000 1.798 133 W HN 0.214 nan 8.180 nan 0.000 0.252 134 N N 3.033 121.606 118.700 -0.210 0.000 2.521 134 N HA 0.012 4.752 4.740 0.000 0.000 0.236 134 N C 0.939 176.177 175.510 -0.453 0.000 1.067 134 N CA 0.081 52.833 53.050 -0.497 0.000 0.939 134 N CB 1.108 38.993 38.487 -1.003 0.000 1.201 134 N HN 0.093 nan 8.380 nan 0.000 0.511 135 V N 3.024 122.801 119.914 -0.228 0.000 2.380 135 V HA -0.193 3.927 4.120 0.000 0.000 0.251 135 V C 2.173 178.153 176.094 -0.189 0.000 1.063 135 V CA 2.260 64.447 62.300 -0.189 0.000 1.055 135 V CB -0.716 31.138 31.823 0.051 0.000 0.657 135 V HN 0.723 nan 8.190 nan 0.000 0.455 136 G N -1.202 107.486 108.800 -0.187 0.000 2.744 136 G HA2 -0.056 3.904 3.960 0.000 0.000 0.211 136 G HA3 -0.056 3.904 3.960 0.000 0.000 0.211 136 G C 1.115 175.888 174.900 -0.212 0.000 1.143 136 G CA 0.248 45.247 45.100 -0.168 0.000 0.788 136 G HN 0.591 nan 8.290 nan 0.000 0.534 137 E N -0.668 119.357 120.200 -0.291 0.000 2.676 137 E HA 0.157 4.507 4.350 0.000 0.000 0.222 137 E C 1.360 177.787 176.600 -0.289 0.000 0.968 137 E CA -0.438 55.794 56.400 -0.279 0.000 1.090 137 E CB 0.465 29.967 29.700 -0.330 0.000 1.066 137 E HN 0.139 nan 8.360 nan 0.000 0.496 138 L N 2.542 123.569 121.223 -0.326 0.000 2.042 138 L HA -0.194 4.147 4.340 0.000 0.000 0.210 138 L C 2.090 178.829 176.870 -0.219 0.000 1.076 138 L CA 2.010 56.637 54.840 -0.354 0.000 0.749 138 L CB -0.410 41.399 42.059 -0.417 0.000 0.893 138 L HN 0.259 nan 8.230 nan 0.000 0.432 139 D N -1.261 119.044 120.400 -0.158 0.000 2.378 139 D HA -0.206 4.434 4.640 0.000 0.000 0.222 139 D C 1.374 177.622 176.300 -0.087 0.000 0.980 139 D CA 0.783 54.724 54.000 -0.097 0.000 0.907 139 D CB -0.083 40.675 40.800 -0.071 0.000 0.899 139 D HN 0.329 nan 8.370 nan 0.000 0.527 140 K N -0.610 119.720 120.400 -0.117 0.000 2.372 140 K HA 0.256 4.576 4.320 0.000 0.000 0.200 140 K C 0.441 176.978 176.600 -0.105 0.000 1.022 140 K CA -0.167 56.061 56.287 -0.098 0.000 1.125 140 K CB 0.648 33.083 32.500 -0.108 0.000 0.855 140 K HN 0.128 nan 8.250 nan 0.000 0.524 141 M N 0.091 119.614 119.600 -0.127 0.000 2.264 141 M HA 0.253 4.733 4.480 0.000 0.000 0.352 141 M C 1.071 177.341 176.300 -0.051 0.000 1.173 141 M CA -0.353 54.867 55.300 -0.133 0.000 1.075 141 M CB 1.655 34.122 32.600 -0.222 0.000 1.621 141 M HN 0.030 nan 8.290 nan 0.000 0.457 142 A N 3.136 125.955 122.820 -0.002 0.000 1.978 142 A HA 0.025 4.345 4.320 0.000 0.000 0.220 142 A C 0.464 178.144 177.584 0.160 0.000 1.170 142 A CA 1.496 53.605 52.037 0.120 0.000 0.636 142 A CB 0.041 19.167 19.000 0.209 0.000 0.810 142 A HN 0.624 nan 8.150 nan 0.000 0.448 143 L N -2.603 118.660 121.223 0.066 0.000 2.513 143 L HA 0.644 4.984 4.340 0.000 0.000 0.261 143 L C -0.179 176.678 176.870 -0.022 0.000 0.945 143 L CA -0.205 54.674 54.840 0.065 0.000 0.848 143 L CB 1.309 43.396 42.059 0.046 0.000 1.334 143 L HN 0.231 nan 8.230 nan 0.000 0.407 144 A N 4.999 127.827 122.820 0.012 0.000 2.445 144 A HA 0.593 4.913 4.320 0.000 0.000 0.242 144 A C -2.333 175.283 177.584 0.053 0.000 1.075 144 A CA -0.824 51.192 52.037 -0.035 0.000 0.777 144 A CB -0.746 18.304 19.000 0.084 0.000 1.013 144 A HN 0.599 nan 8.150 nan 0.000 0.493 145 P HA 0.093 nan 4.420 nan 0.000 0.261 145 P C 0.237 177.784 177.300 0.411 0.000 1.183 145 P CA -0.173 62.942 63.100 0.025 0.000 0.761 145 P CB 0.378 32.092 31.700 0.024 0.000 0.785 146 C N 1.986 121.568 119.300 0.470 0.000 2.544 146 C HA -0.035 4.425 4.460 0.000 0.000 0.280 146 C C 1.141 176.421 174.990 0.484 0.000 1.295 146 C CA 0.522 59.819 59.018 0.465 0.000 1.702 146 C CB -1.709 26.330 27.740 0.498 0.000 2.090 146 C HN 0.674 nan 8.230 nan 0.000 0.493 147 H N -0.630 118.779 119.070 0.566 0.000 2.820 147 H HA 0.604 5.160 4.556 0.000 0.000 0.278 147 H C 0.314 176.040 175.328 0.663 0.000 1.142 147 H CA 0.172 56.507 56.048 0.478 0.000 1.346 147 H CB 0.462 30.500 29.762 0.460 0.000 1.438 147 H HN 0.224 nan 8.280 nan 0.000 0.473 148 A N 3.665 126.836 122.820 0.585 0.000 2.288 148 A HA 0.250 4.570 4.320 0.000 0.000 0.216 148 A C -0.260 177.740 177.584 0.694 0.000 1.199 148 A CA -0.062 52.361 52.037 0.644 0.000 0.891 148 A CB 0.157 19.533 19.000 0.626 0.000 0.923 148 A HN 0.613 nan 8.150 nan 0.000 0.500 149 F N 0.289 120.494 119.950 0.424 0.000 2.623 149 F HA 0.526 5.053 4.527 -0.000 0.000 0.323 149 F C -1.807 174.170 175.800 0.294 0.000 1.158 149 F CA -1.677 56.484 58.000 0.268 0.000 1.030 149 F CB 1.273 40.352 39.000 0.131 0.000 1.280 149 F HN 0.165 nan 8.300 nan 0.000 0.474 150 F N 3.308 123.182 119.950 -0.128 0.000 2.601 150 F HA 0.718 5.246 4.527 0.001 0.000 0.309 150 F C -1.510 174.093 175.800 -0.329 0.000 1.089 150 F CA -0.892 57.012 58.000 -0.159 0.000 0.940 150 F CB 1.781 40.684 39.000 -0.162 0.000 1.273 150 F HN 0.583 nan 8.300 nan 0.000 0.450 151 Q N 2.303 122.047 119.800 -0.093 0.000 2.375 151 Q HA 0.586 4.926 4.340 0.000 0.000 0.271 151 Q C -2.106 173.809 176.000 -0.142 0.000 1.074 151 Q CA -0.671 55.053 55.803 -0.132 0.000 0.808 151 Q CB 2.157 30.901 28.738 0.010 0.000 1.327 151 Q HN 0.725 nan 8.270 nan 0.000 0.441 152 F N 2.001 122.027 119.950 0.127 0.000 2.440 152 F HA 0.558 5.085 4.527 -0.000 0.000 0.328 152 F C -0.618 175.308 175.800 0.209 0.000 1.070 152 F CA -0.409 57.691 58.000 0.167 0.000 1.011 152 F CB 1.245 40.315 39.000 0.117 0.000 1.226 152 F HN 0.524 nan 8.300 nan 0.000 0.491 153 Y N 0.475 120.932 120.300 0.260 0.000 2.482 153 Y HA 0.651 5.201 4.550 0.000 0.000 0.334 153 Y C -2.010 173.961 175.900 0.118 0.000 1.091 153 Y CA -1.069 57.115 58.100 0.140 0.000 1.027 153 Y CB 1.539 40.055 38.460 0.094 0.000 1.306 153 Y HN 0.328 nan 8.280 nan 0.000 0.446 154 V N 4.812 124.534 119.914 -0.321 0.000 2.531 154 V HA 0.951 5.071 4.120 0.000 0.000 0.301 154 V C -0.740 175.087 176.094 -0.445 0.000 1.034 154 V CA -0.216 61.937 62.300 -0.245 0.000 0.865 154 V CB 1.161 32.901 31.823 -0.139 0.000 0.995 154 V HN 0.962 nan 8.190 nan 0.000 0.424 155 A N 2.874 125.556 122.820 -0.230 0.000 2.488 155 A HA 0.710 5.030 4.320 0.000 0.000 0.295 155 A C -0.333 177.233 177.584 -0.029 0.000 1.045 155 A CA -0.478 51.468 52.037 -0.152 0.000 0.703 155 A CB 1.093 20.053 19.000 -0.067 0.000 1.271 155 A HN 0.843 nan 8.150 nan 0.000 0.400 156 D N 1.469 121.853 120.400 -0.027 0.000 2.723 156 D HA -0.194 4.447 4.640 0.000 0.000 0.236 156 D C 1.111 177.410 176.300 -0.002 0.000 1.138 156 D CA 2.665 56.663 54.000 -0.004 0.000 0.676 156 D CB -1.331 39.480 40.800 0.018 0.000 1.069 156 D HN 2.221 nan 8.370 nan 0.000 0.430 157 G N -0.391 108.399 108.800 -0.017 0.000 2.168 157 G HA2 -0.370 3.590 3.960 0.000 0.000 0.257 157 G HA3 -0.370 3.590 3.960 0.000 0.000 0.257 157 G C 0.196 175.096 174.900 0.001 0.000 0.997 157 G CA 0.948 46.041 45.100 -0.012 0.000 0.708 157 G HN 0.494 nan 8.290 nan 0.000 0.520 158 K N -0.651 119.756 120.400 0.012 0.000 2.270 158 K HA 0.630 4.950 4.320 0.000 0.000 0.255 158 K C -0.734 175.904 176.600 0.063 0.000 0.936 158 K CA -1.076 55.234 56.287 0.039 0.000 0.809 158 K CB 2.281 34.816 32.500 0.059 0.000 1.131 158 K HN 0.096 nan 8.250 nan 0.000 0.427 159 L N 2.016 123.284 121.223 0.076 0.000 2.257 159 L HA 0.323 4.663 4.340 0.000 0.000 0.290 159 L C -0.775 176.222 176.870 0.211 0.000 1.044 159 L CA 0.358 55.278 54.840 0.133 0.000 0.810 159 L CB 1.301 43.414 42.059 0.090 0.000 1.193 159 L HN 0.497 nan 8.230 nan 0.000 0.425 160 S N 3.464 119.343 115.700 0.300 0.000 2.664 160 S HA 0.728 5.198 4.470 0.000 0.000 0.304 160 S C -1.203 173.596 174.600 0.332 0.000 1.099 160 S CA -0.600 57.776 58.200 0.292 0.000 1.003 160 S CB 1.643 64.997 63.200 0.257 0.000 1.092 160 S HN 0.834 nan 8.310 nan 0.000 0.525 161 C N 1.872 121.321 119.300 0.249 0.000 2.782 161 C HA 0.667 5.127 4.460 0.000 0.000 0.328 161 C C -1.325 173.712 174.990 0.078 0.000 1.145 161 C CA -0.351 58.745 59.018 0.130 0.000 1.358 161 C CB 0.967 28.783 27.740 0.127 0.000 1.841 161 C HN 0.972 nan 8.230 nan 0.000 0.477 162 Q N 3.744 123.530 119.800 -0.022 0.000 2.340 162 Q HA 0.736 5.076 4.340 0.000 0.000 0.268 162 Q C -1.675 174.300 176.000 -0.042 0.000 1.031 162 Q CA -0.637 55.106 55.803 -0.100 0.000 0.804 162 Q CB 1.848 30.527 28.738 -0.099 0.000 1.286 162 Q HN 0.811 nan 8.270 nan 0.000 0.448 163 L N 3.993 125.129 121.223 -0.145 0.000 2.334 163 L HA 0.502 4.842 4.340 0.000 0.000 0.276 163 L C -1.928 174.838 176.870 -0.173 0.000 1.014 163 L CA -0.528 54.244 54.840 -0.113 0.000 0.815 163 L CB 1.555 43.454 42.059 -0.266 0.000 1.268 163 L HN 0.717 nan 8.230 nan 0.000 0.428 164 Y N 3.737 123.974 120.300 -0.104 0.000 2.356 164 Y HA 0.464 5.014 4.550 0.001 0.000 0.334 164 Y C -0.563 175.258 175.900 -0.131 0.000 0.958 164 Y CA -0.276 57.703 58.100 -0.202 0.000 1.196 164 Y CB 1.029 39.412 38.460 -0.130 0.000 1.137 164 Y HN 0.724 nan 8.280 nan 0.000 0.485 165 Q N 6.153 125.519 119.800 -0.722 0.000 2.372 165 Q HA 0.262 4.602 4.340 0.000 0.000 0.259 165 Q C 0.746 176.486 176.000 -0.432 0.000 0.993 165 Q CA -0.687 54.939 55.803 -0.295 0.000 0.854 165 Q CB 0.902 29.597 28.738 -0.071 0.000 1.231 165 Q HN 0.957 nan 8.270 nan 0.000 0.462 166 R N 1.333 121.775 120.500 -0.097 0.000 2.115 166 R HA 0.085 4.426 4.340 0.000 0.000 0.230 166 R C 0.356 176.711 176.300 0.093 0.000 1.111 166 R CA 0.765 56.870 56.100 0.009 0.000 0.976 166 R CB 0.234 30.592 30.300 0.095 0.000 0.870 166 R HN 0.263 nan 8.270 nan 0.000 0.445 167 S N -0.898 114.902 115.700 0.167 0.000 2.571 167 S HA 0.505 4.975 4.470 0.000 0.000 0.284 167 S C -1.755 172.980 174.600 0.225 0.000 1.128 167 S CA -0.813 57.541 58.200 0.257 0.000 0.970 167 S CB 1.738 65.137 63.200 0.332 0.000 1.039 167 S HN 0.371 nan 8.310 nan 0.000 0.485 168 C N 4.836 124.167 119.300 0.051 0.000 2.432 168 C HA 0.550 5.011 4.460 0.000 0.000 0.334 168 C C -0.902 173.784 174.990 -0.506 0.000 1.155 168 C CA -0.718 58.284 59.018 -0.027 0.000 1.335 168 C CB 0.543 28.433 27.740 0.249 0.000 1.964 168 C HN 0.932 nan 8.230 nan 0.000 0.444 169 D N 4.565 124.891 120.400 -0.124 0.000 2.393 169 D HA 0.145 4.786 4.640 0.000 0.000 0.232 169 D C 1.183 177.532 176.300 0.081 0.000 1.192 169 D CA 0.080 54.103 54.000 0.038 0.000 0.882 169 D CB 1.340 42.383 40.800 0.404 0.000 1.038 169 D HN 0.480 nan 8.370 nan 0.000 0.499 170 V N 4.639 124.557 119.914 0.007 0.000 2.332 170 V HA -0.246 3.874 4.120 0.000 0.000 0.248 170 V C 2.036 178.243 176.094 0.188 0.000 1.055 170 V CA 1.484 63.805 62.300 0.036 0.000 1.038 170 V CB -0.775 30.998 31.823 -0.083 0.000 0.651 170 V HN 0.545 nan 8.190 nan 0.000 0.450 171 F N -0.317 119.724 119.950 0.151 0.000 2.098 171 F HA -0.055 4.472 4.527 0.000 0.000 0.294 171 F C 2.020 177.887 175.800 0.112 0.000 1.107 171 F CA 1.712 59.797 58.000 0.143 0.000 1.234 171 F CB -0.044 38.989 39.000 0.055 0.000 1.002 171 F HN -0.035 nan 8.300 nan 0.000 0.472 172 L N -1.026 120.316 121.223 0.198 0.000 2.130 172 L HA 0.088 4.428 4.340 0.000 0.000 0.200 172 L C 2.653 179.520 176.870 -0.005 0.000 1.075 172 L CA 1.176 56.046 54.840 0.050 0.000 0.768 172 L CB -1.274 40.881 42.059 0.160 0.000 0.933 172 L HN 0.265 nan 8.230 nan 0.000 0.451 173 G N -0.328 108.513 108.800 0.068 0.000 2.408 173 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 173 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 173 G C 1.507 176.476 174.900 0.115 0.000 1.156 173 G CA 0.177 45.312 45.100 0.058 0.000 0.793 173 G HN 0.115 nan 8.290 nan 0.000 0.535 174 L N 1.758 123.038 121.223 0.095 0.000 2.013 174 L HA 0.021 4.361 4.340 0.000 0.000 0.212 174 L C 0.042 176.881 176.870 -0.051 0.000 1.073 174 L CA 1.969 56.826 54.840 0.029 0.000 0.753 174 L CB -1.073 40.987 42.059 0.002 0.000 0.890 174 L HN 0.089 nan 8.230 nan 0.000 0.432 175 P HA -0.171 nan 4.420 nan 0.000 0.215 175 P C 1.627 178.865 177.300 -0.103 0.000 1.153 175 P CA 1.454 64.406 63.100 -0.246 0.000 0.853 175 P CB -0.126 31.404 31.700 -0.284 0.000 0.788 176 F N 0.117 119.976 119.950 -0.151 0.000 2.075 176 F HA -0.188 4.339 4.527 0.000 0.000 0.297 176 F C 2.058 177.795 175.800 -0.105 0.000 1.113 176 F CA 1.769 59.706 58.000 -0.106 0.000 1.218 176 F CB -1.400 37.572 39.000 -0.047 0.000 0.984 176 F HN -0.086 nan 8.300 nan 0.000 0.472 177 N N 0.247 119.050 118.700 0.172 0.000 2.061 177 N HA -0.220 4.520 4.740 0.000 0.000 0.193 177 N C 1.910 177.464 175.510 0.074 0.000 1.030 177 N CA 1.776 54.919 53.050 0.155 0.000 0.856 177 N CB -0.328 38.310 38.487 0.252 0.000 1.023 177 N HN 0.185 nan 8.380 nan 0.000 0.424 178 I N 0.850 121.376 120.570 -0.073 0.000 2.163 178 I HA -0.273 3.897 4.170 0.000 0.000 0.243 178 I C 2.430 178.222 176.117 -0.541 0.000 1.085 178 I CA 1.067 62.204 61.300 -0.272 0.000 1.347 178 I CB -0.413 37.344 38.000 -0.404 0.000 1.044 178 I HN 0.195 nan 8.210 nan 0.000 0.408 179 A N -0.439 122.100 122.820 -0.467 0.000 1.930 179 A HA -0.214 4.106 4.320 0.000 0.000 0.217 179 A C 2.480 179.847 177.584 -0.361 0.000 1.175 179 A CA 2.094 53.823 52.037 -0.513 0.000 0.627 179 A CB -0.703 18.079 19.000 -0.363 0.000 0.815 179 A HN 0.396 nan 8.150 nan 0.000 0.443 180 S N -1.772 113.751 115.700 -0.296 0.000 2.355 180 S HA -0.154 4.316 4.470 0.000 0.000 0.222 180 S C 1.887 176.240 174.600 -0.411 0.000 1.031 180 S CA 1.512 59.535 58.200 -0.295 0.000 0.993 180 S CB -0.480 62.583 63.200 -0.228 0.000 0.859 180 S HN 0.622 nan 8.310 nan 0.000 0.453 181 Y N 1.445 121.484 120.300 -0.436 0.000 2.263 181 Y HA 0.141 4.691 4.550 -0.000 0.000 0.292 181 Y C 2.640 178.187 175.900 -0.588 0.000 1.130 181 Y CA 0.773 58.540 58.100 -0.555 0.000 1.179 181 Y CB -0.616 37.400 38.460 -0.741 0.000 0.998 181 Y HN 0.361 nan 8.280 nan 0.000 0.532 182 A N -0.257 122.189 122.820 -0.624 0.000 1.902 182 A HA -0.191 4.129 4.320 0.000 0.000 0.217 182 A C 2.134 179.735 177.584 0.028 0.000 1.181 182 A CA 1.598 53.387 52.037 -0.413 0.000 0.623 182 A CB -1.005 17.517 19.000 -0.796 0.000 0.818 182 A HN 0.404 nan 8.150 nan 0.000 0.443 183 L N -0.725 120.498 121.223 0.000 0.000 2.017 183 L HA -0.125 4.215 4.340 0.000 0.000 0.208 183 L C 2.285 179.148 176.870 -0.012 0.000 1.073 183 L CA 2.089 56.956 54.840 0.045 0.000 0.745 183 L CB -0.737 41.220 42.059 -0.168 0.000 0.894 183 L HN 0.382 nan 8.230 nan 0.000 0.432 184 L N -1.206 119.966 121.223 -0.085 0.000 2.042 184 L HA -0.161 4.180 4.340 0.000 0.000 0.210 184 L C 2.378 179.296 176.870 0.080 0.000 1.076 184 L CA 1.783 56.604 54.840 -0.032 0.000 0.749 184 L CB -0.730 41.288 42.059 -0.070 0.000 0.893 184 L HN 0.119 nan 8.230 nan 0.000 0.432 185 V N -0.399 119.600 119.914 0.141 0.000 2.332 185 V HA -0.332 3.788 4.120 0.000 0.000 0.248 185 V C 2.562 178.705 176.094 0.082 0.000 1.055 185 V CA 2.022 64.437 62.300 0.192 0.000 1.038 185 V CB -1.037 30.897 31.823 0.184 0.000 0.651 185 V HN 0.582 nan 8.190 nan 0.000 0.450 186 H N -0.821 118.291 119.070 0.070 0.000 2.357 186 H HA -0.081 4.475 4.556 0.000 0.000 0.301 186 H C 2.381 177.730 175.328 0.035 0.000 1.082 186 H CA 1.971 58.063 56.048 0.072 0.000 1.342 186 H CB -0.020 29.804 29.762 0.103 0.000 1.389 186 H HN 0.391 nan 8.280 nan 0.000 0.511 187 M N -0.548 119.100 119.600 0.080 0.000 2.132 187 M HA -0.152 4.328 4.480 0.000 0.000 0.263 187 M C 2.426 178.707 176.300 -0.032 0.000 1.065 187 M CA 1.139 56.376 55.300 -0.104 0.000 1.122 187 M CB -0.023 32.326 32.600 -0.418 0.000 1.365 187 M HN 0.130 nan 8.290 nan 0.000 0.411 188 M N 0.151 119.724 119.600 -0.046 0.000 2.086 188 M HA -0.107 4.373 4.480 0.000 0.000 0.261 188 M C 2.554 178.811 176.300 -0.072 0.000 1.067 188 M CA 1.911 57.147 55.300 -0.105 0.000 1.116 188 M CB -1.305 31.166 32.600 -0.215 0.000 1.348 188 M HN 0.353 nan 8.290 nan 0.000 0.407 189 A N -0.467 122.333 122.820 -0.034 0.000 1.908 189 A HA -0.249 4.071 4.320 0.000 0.000 0.218 189 A C 2.126 179.714 177.584 0.006 0.000 1.181 189 A CA 2.027 54.051 52.037 -0.023 0.000 0.627 189 A CB -0.908 18.073 19.000 -0.032 0.000 0.818 189 A HN 0.638 nan 8.150 nan 0.000 0.445 190 Q N -1.251 118.579 119.800 0.050 0.000 2.084 190 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 190 Q C 1.965 178.000 176.000 0.059 0.000 0.978 190 Q CA 1.424 57.274 55.803 0.079 0.000 0.844 190 Q CB -0.093 28.738 28.738 0.156 0.000 0.898 190 Q HN 0.620 nan 8.270 nan 0.000 0.426 191 Q N -1.098 118.737 119.800 0.059 0.000 2.369 191 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 191 Q C 1.207 177.195 176.000 -0.020 0.000 0.963 191 Q CA 0.616 56.434 55.803 0.024 0.000 0.894 191 Q CB 0.358 29.109 28.738 0.021 0.000 0.965 191 Q HN 0.414 nan 8.270 nan 0.000 0.475 192 C N 0.907 120.188 119.300 -0.031 0.000 3.125 192 C HA 0.144 4.604 4.460 0.000 0.000 0.284 192 C C -0.147 174.825 174.990 -0.030 0.000 1.386 192 C CA -0.815 58.176 59.018 -0.045 0.000 1.763 192 C CB -0.377 27.317 27.740 -0.077 0.000 2.377 192 C HN 0.416 nan 8.230 nan 0.000 0.620 193 D N 1.590 121.981 120.400 -0.016 0.000 2.735 193 D HA -0.158 4.482 4.640 0.000 0.000 0.235 193 D C -0.387 175.906 176.300 -0.012 0.000 1.175 193 D CA 0.969 54.963 54.000 -0.009 0.000 0.683 193 D CB -0.775 40.018 40.800 -0.012 0.000 1.008 193 D HN 0.480 nan 8.370 nan 0.000 0.416 194 L N -0.164 121.053 121.223 -0.011 0.000 2.333 194 L HA 0.384 4.725 4.340 0.000 0.000 0.263 194 L C 0.773 177.640 176.870 -0.005 0.000 1.014 194 L CA -0.996 53.837 54.840 -0.011 0.000 0.820 194 L CB 2.020 44.067 42.059 -0.019 0.000 1.352 194 L HN -0.202 nan 8.230 nan 0.000 0.421 195 E N 0.831 121.031 120.200 -0.000 0.000 2.283 195 E HA 0.331 4.681 4.350 0.000 0.000 0.267 195 E C -0.823 175.771 176.600 -0.011 0.000 1.045 195 E CA -0.493 55.908 56.400 0.001 0.000 0.884 195 E CB 2.241 31.949 29.700 0.014 0.000 1.106 195 E HN 0.346 nan 8.360 nan 0.000 0.408 196 V N -0.537 119.351 119.914 -0.043 0.000 2.649 196 V HA 0.615 4.735 4.120 0.000 0.000 0.292 196 V C 0.629 176.731 176.094 0.014 0.000 1.055 196 V CA 0.026 62.282 62.300 -0.073 0.000 1.023 196 V CB 0.989 32.646 31.823 -0.278 0.000 0.992 196 V HN 0.717 nan 8.190 nan 0.000 0.480 197 G N 3.030 111.868 108.800 0.063 0.000 3.441 197 G HA2 0.394 4.354 3.960 0.000 0.000 0.195 197 G HA3 0.394 4.354 3.960 0.000 0.000 0.195 197 G C -0.592 174.384 174.900 0.127 0.000 1.633 197 G CA -0.296 44.865 45.100 0.103 0.000 0.895 197 G HN 0.711 nan 8.290 nan 0.000 0.654 198 D N -0.491 119.999 120.400 0.151 0.000 2.269 198 D HA 0.475 5.115 4.640 0.000 0.000 0.244 198 D C -1.517 174.931 176.300 0.248 0.000 0.992 198 D CA -0.265 53.836 54.000 0.169 0.000 0.894 198 D CB 2.494 43.349 40.800 0.090 0.000 1.248 198 D HN 0.063 nan 8.370 nan 0.000 0.468 199 F N 1.687 121.731 119.950 0.158 0.000 2.402 199 F HA 0.372 4.899 4.527 -0.000 0.000 0.355 199 F C -1.171 174.769 175.800 0.232 0.000 1.123 199 F CA -0.854 57.251 58.000 0.174 0.000 1.021 199 F CB 0.924 40.022 39.000 0.163 0.000 1.160 199 F HN -0.034 nan 8.300 nan 0.000 0.451 200 V N 6.846 126.467 119.914 -0.488 0.000 2.370 200 V HA 0.163 4.283 4.120 0.000 0.000 0.283 200 V C -0.962 174.738 176.094 -0.656 0.000 1.023 200 V CA -0.735 61.308 62.300 -0.429 0.000 0.857 200 V CB 1.026 32.700 31.823 -0.250 0.000 0.985 200 V HN 0.835 nan 8.190 nan 0.000 0.443 201 W N 4.642 125.560 121.300 -0.637 0.000 2.391 201 W HA 0.645 5.306 4.660 0.001 0.000 0.311 201 W C -0.182 176.183 176.519 -0.257 0.000 1.087 201 W CA -0.092 56.985 57.345 -0.447 0.000 1.209 201 W CB 1.577 30.945 29.460 -0.152 0.000 1.273 201 W HN 0.532 nan 8.180 nan 0.000 0.482 202 T N 5.091 119.086 114.554 -0.932 0.000 2.812 202 T HA 0.619 4.970 4.350 0.000 0.000 0.282 202 T C -0.091 173.643 174.700 -1.610 0.000 0.990 202 T CA -0.496 61.042 62.100 -0.936 0.000 0.960 202 T CB 1.336 69.905 68.868 -0.498 0.000 0.948 202 T HN 0.594 nan 8.240 nan 0.000 0.438 203 G N 0.861 108.765 108.800 -1.492 0.000 2.473 203 G HA2 0.653 4.613 3.960 0.000 0.000 0.321 203 G HA3 0.653 4.613 3.960 0.000 0.000 0.321 203 G C 0.412 174.861 174.900 -0.751 0.000 1.200 203 G CA -0.524 43.831 45.100 -1.242 0.000 0.963 203 G HN 0.803 nan 8.290 nan 0.000 0.483 204 G N -0.671 107.794 108.800 -0.558 0.000 2.756 204 G HA2 0.190 4.150 3.960 0.000 0.000 0.203 204 G HA3 0.190 4.150 3.960 0.000 0.000 0.203 204 G C -0.153 174.796 174.900 0.081 0.000 2.015 204 G CA 0.015 44.947 45.100 -0.280 0.000 0.835 204 G HN 0.553 nan 8.290 nan 0.000 0.648 205 D N 1.627 122.208 120.400 0.302 0.000 2.359 205 D HA 0.265 4.906 4.640 0.000 0.000 0.250 205 D C -0.506 175.947 176.300 0.254 0.000 1.264 205 D CA 0.253 54.467 54.000 0.356 0.000 0.911 205 D CB 0.188 41.180 40.800 0.320 0.000 1.056 205 D HN -0.026 nan 8.370 nan 0.000 0.499 206 T N 5.618 120.280 114.554 0.180 0.000 2.756 206 T HA 0.312 4.662 4.350 0.000 0.000 0.290 206 T C -0.019 174.692 174.700 0.019 0.000 0.985 206 T CA -0.689 61.441 62.100 0.050 0.000 0.955 206 T CB 0.835 69.777 68.868 0.124 0.000 0.930 206 T HN 0.433 nan 8.240 nan 0.000 0.451 207 H N 1.569 120.641 119.070 0.003 0.000 2.949 207 H HA 0.737 5.293 4.556 0.000 0.000 0.356 207 H C -1.874 173.390 175.328 -0.106 0.000 1.212 207 H CA -1.363 54.631 56.048 -0.089 0.000 1.136 207 H CB 1.426 31.072 29.762 -0.193 0.000 1.869 207 H HN 0.302 nan 8.280 nan 0.000 0.556 208 L N 1.948 123.193 121.223 0.036 0.000 2.376 208 L HA 0.304 4.644 4.340 0.000 0.000 0.275 208 L C -1.249 175.598 176.870 -0.039 0.000 0.987 208 L CA -0.704 54.163 54.840 0.044 0.000 0.828 208 L CB 0.892 42.965 42.059 0.025 0.000 1.249 208 L HN 0.535 nan 8.230 nan 0.000 0.409 209 Y N 1.740 122.064 120.300 0.039 0.000 2.397 209 Y HA 0.059 4.609 4.550 0.000 0.000 0.335 209 Y C 1.879 177.691 175.900 -0.147 0.000 1.213 209 Y CA 0.879 58.890 58.100 -0.148 0.000 1.391 209 Y CB 1.077 39.272 38.460 -0.441 0.000 1.293 209 Y HN 0.792 nan 8.280 nan 0.000 0.557 210 S N 0.519 116.263 115.700 0.073 0.000 2.400 210 S HA -0.232 4.239 4.470 0.000 0.000 0.232 210 S C 0.992 175.601 174.600 0.015 0.000 1.025 210 S CA 1.409 59.629 58.200 0.033 0.000 0.993 210 S CB -0.456 62.765 63.200 0.034 0.000 0.808 210 S HN 0.811 nan 8.310 nan 0.000 0.478 211 N N 0.598 119.285 118.700 -0.023 0.000 2.346 211 N HA 0.053 4.793 4.740 0.000 0.000 0.225 211 N C 0.126 175.686 175.510 0.085 0.000 1.144 211 N CA -0.072 52.975 53.050 -0.004 0.000 0.837 211 N CB -0.934 37.539 38.487 -0.023 0.000 1.069 211 N HN 0.702 nan 8.380 nan 0.000 0.487 212 H N -1.017 118.015 119.070 -0.064 0.000 3.078 212 H HA 0.276 4.832 4.556 0.000 0.000 0.263 212 H C 1.045 176.223 175.328 -0.250 0.000 1.177 212 H CA -0.495 55.411 56.048 -0.237 0.000 1.128 212 H CB 0.686 30.325 29.762 -0.206 0.000 1.623 212 H HN 0.006 nan 8.280 nan 0.000 0.592 213 M N 0.674 120.267 119.600 -0.012 0.000 2.117 213 M HA -0.143 4.337 4.480 0.000 0.000 0.262 213 M C 1.264 177.556 176.300 -0.013 0.000 1.065 213 M CA 1.370 56.642 55.300 -0.046 0.000 1.114 213 M CB -0.503 32.125 32.600 0.047 0.000 1.361 213 M HN 0.302 nan 8.290 nan 0.000 0.408 214 D N 0.202 120.623 120.400 0.035 0.000 2.097 214 D HA -0.156 4.484 4.640 0.000 0.000 0.195 214 D C 2.117 178.416 176.300 -0.002 0.000 0.989 214 D CA 1.237 55.278 54.000 0.069 0.000 0.827 214 D CB -0.334 40.484 40.800 0.030 0.000 0.966 214 D HN 0.354 nan 8.370 nan 0.000 0.456 215 Q N 0.081 119.792 119.800 -0.149 0.000 2.135 215 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 215 Q C 2.212 178.142 176.000 -0.117 0.000 0.981 215 Q CA 1.454 57.115 55.803 -0.236 0.000 0.856 215 Q CB -0.539 27.761 28.738 -0.729 0.000 0.902 215 Q HN 0.198 nan 8.270 nan 0.000 0.425 216 T N -0.127 114.312 114.554 -0.192 0.000 2.701 216 T HA -0.140 4.210 4.350 0.000 0.000 0.263 216 T C 1.395 176.065 174.700 -0.051 0.000 1.040 216 T CA 1.308 63.369 62.100 -0.064 0.000 1.147 216 T CB -0.298 68.463 68.868 -0.180 0.000 0.865 216 T HN 0.364 nan 8.240 nan 0.000 0.426 217 H N 0.725 119.805 119.070 0.017 0.000 2.387 217 H HA 0.028 4.585 4.556 0.000 0.000 0.299 217 H C 2.367 177.709 175.328 0.024 0.000 1.099 217 H CA 0.885 56.943 56.048 0.016 0.000 1.315 217 H CB -0.645 29.120 29.762 0.004 0.000 1.380 217 H HN 0.245 nan 8.280 nan 0.000 0.513 218 L N 0.499 121.806 121.223 0.141 0.000 1.976 218 L HA -0.248 4.092 4.340 0.000 0.000 0.209 218 L C 2.723 179.644 176.870 0.084 0.000 1.071 218 L CA 1.553 56.452 54.840 0.098 0.000 0.746 218 L CB -0.291 41.820 42.059 0.086 0.000 0.890 218 L HN 0.255 nan 8.230 nan 0.000 0.432 219 Q N -0.192 119.676 119.800 0.113 0.000 2.096 219 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 219 Q C 2.245 178.274 176.000 0.048 0.000 0.982 219 Q CA 1.711 57.572 55.803 0.098 0.000 0.850 219 Q CB -0.164 28.697 28.738 0.205 0.000 0.901 219 Q HN 0.569 nan 8.270 nan 0.000 0.422 220 L N 0.567 121.826 121.223 0.060 0.000 2.353 220 L HA -0.118 4.222 4.340 0.000 0.000 0.220 220 L C 2.137 179.026 176.870 0.031 0.000 1.133 220 L CA 1.094 55.959 54.840 0.041 0.000 0.798 220 L CB -0.268 41.821 42.059 0.049 0.000 0.922 220 L HN 0.318 nan 8.230 nan 0.000 0.445 221 S N -1.358 114.360 115.700 0.030 0.000 2.593 221 S HA 0.103 4.573 4.470 0.000 0.000 0.217 221 S C 0.784 175.377 174.600 -0.013 0.000 0.966 221 S CA -0.415 57.797 58.200 0.020 0.000 0.914 221 S CB -0.007 63.213 63.200 0.034 0.000 0.776 221 S HN 0.307 nan 8.310 nan 0.000 0.523 222 R N 1.691 122.145 120.500 -0.077 0.000 2.474 222 R HA 0.428 4.769 4.340 0.000 0.000 0.295 222 R C -0.589 175.620 176.300 -0.152 0.000 0.980 222 R CA -0.548 55.422 56.100 -0.216 0.000 0.934 222 R CB 0.734 30.688 30.300 -0.577 0.000 1.101 222 R HN 0.249 nan 8.270 nan 0.000 0.469 223 E N 4.365 124.538 120.200 -0.045 0.000 2.229 223 E HA 0.170 4.520 4.350 0.000 0.000 0.283 223 E C -2.064 174.600 176.600 0.106 0.000 1.030 223 E CA -1.939 54.492 56.400 0.052 0.000 0.836 223 E CB 1.023 30.782 29.700 0.097 0.000 1.068 223 E HN 0.341 nan 8.360 nan 0.000 0.401 224 P HA 0.085 nan 4.420 nan 0.000 0.269 224 P C -0.265 177.117 177.300 0.137 0.000 1.209 224 P CA 0.114 63.282 63.100 0.113 0.000 0.776 224 P CB 1.062 32.819 31.700 0.095 0.000 0.876 225 R N 1.997 122.585 120.500 0.147 0.000 2.856 225 R HA 0.560 4.900 4.340 0.000 0.000 0.258 225 R C -2.163 174.198 176.300 0.102 0.000 1.066 225 R CA -2.046 54.121 56.100 0.113 0.000 1.045 225 R CB -0.285 30.070 30.300 0.092 0.000 1.178 225 R HN 0.336 nan 8.270 nan 0.000 0.499 226 P HA -0.007 nan 4.420 nan 0.000 0.265 226 P C -0.515 176.849 177.300 0.107 0.000 1.193 226 P CA 0.236 63.387 63.100 0.085 0.000 0.765 226 P CB 0.415 32.155 31.700 0.067 0.000 0.823 227 L N 5.355 126.643 121.223 0.108 0.000 2.461 227 L HA 0.193 4.533 4.340 0.000 0.000 0.272 227 L C -1.331 175.613 176.870 0.122 0.000 1.197 227 L CA -1.560 53.352 54.840 0.120 0.000 0.836 227 L CB -0.155 41.967 42.059 0.106 0.000 1.105 227 L HN 0.341 nan 8.230 nan 0.000 0.477 228 P HA 0.134 nan 4.420 nan 0.000 0.286 228 P C -1.346 175.998 177.300 0.074 0.000 1.293 228 P CA -0.528 62.632 63.100 0.099 0.000 0.770 228 P CB 0.814 32.545 31.700 0.053 0.000 1.206 229 K N 0.085 120.490 120.400 0.009 0.000 2.443 229 K HA 0.436 4.756 4.320 0.000 0.000 0.252 229 K C -1.273 175.244 176.600 -0.138 0.000 0.933 229 K CA -0.888 55.392 56.287 -0.011 0.000 0.792 229 K CB 1.292 33.797 32.500 0.009 0.000 1.185 229 K HN 0.280 nan 8.250 nan 0.000 0.425 230 L N 5.435 126.521 121.223 -0.227 0.000 2.312 230 L HA 0.526 4.866 4.340 0.000 0.000 0.281 230 L C -0.897 175.845 176.870 -0.212 0.000 1.070 230 L CA -0.351 54.242 54.840 -0.412 0.000 0.805 230 L CB 1.136 42.722 42.059 -0.788 0.000 1.174 230 L HN 0.715 nan 8.230 nan 0.000 0.434 231 I N 5.272 125.738 120.570 -0.173 0.000 2.478 231 I HA 0.505 4.675 4.170 0.000 0.000 0.287 231 I C -1.342 174.717 176.117 -0.096 0.000 1.042 231 I CA -0.269 60.973 61.300 -0.097 0.000 1.067 231 I CB 1.372 39.323 38.000 -0.083 0.000 1.233 231 I HN 0.498 nan 8.210 nan 0.000 0.431 232 I N 8.107 128.637 120.570 -0.068 0.000 2.297 232 I HA 0.339 4.509 4.170 0.000 0.000 0.291 232 I C 0.835 176.872 176.117 -0.134 0.000 1.033 232 I CA -0.458 60.765 61.300 -0.129 0.000 1.253 232 I CB 1.137 39.124 38.000 -0.021 0.000 1.396 232 I HN 0.638 nan 8.210 nan 0.000 0.476 233 K N 5.243 125.527 120.400 -0.192 0.000 2.432 233 K HA 0.083 4.403 4.320 0.000 0.000 0.196 233 K C 0.791 177.305 176.600 -0.144 0.000 1.038 233 K CA 0.526 56.723 56.287 -0.151 0.000 0.986 233 K CB 0.272 32.678 32.500 -0.155 0.000 0.782 233 K HN 0.509 nan 8.250 nan 0.000 0.485 234 R N 0.945 121.337 120.500 -0.179 0.000 2.774 234 R HA 0.231 4.571 4.340 0.000 0.000 0.272 234 R C -1.725 174.455 176.300 -0.199 0.000 1.000 234 R CA -0.718 55.277 56.100 -0.174 0.000 0.906 234 R CB 1.699 31.882 30.300 -0.195 0.000 1.227 234 R HN -0.196 nan 8.270 nan 0.000 0.468 235 K N 3.635 123.924 120.400 -0.184 0.000 2.449 235 K HA 0.414 4.735 4.320 0.000 0.000 0.257 235 K C -2.457 173.987 176.600 -0.259 0.000 0.989 235 K CA -1.786 54.380 56.287 -0.202 0.000 0.916 235 K CB 1.531 33.970 32.500 -0.102 0.000 1.136 235 K HN 0.333 nan 8.250 nan 0.000 0.439 236 P HA 0.050 nan 4.420 nan 0.000 0.272 236 P C 0.219 177.385 177.300 -0.222 0.000 1.240 236 P CA -0.366 62.508 63.100 -0.378 0.000 0.791 236 P CB 0.694 32.007 31.700 -0.644 0.000 0.978 237 E N -0.414 119.704 120.200 -0.136 0.000 2.268 237 E HA -0.040 4.310 4.350 0.000 0.000 0.195 237 E C 0.671 177.241 176.600 -0.050 0.000 0.995 237 E CA 1.071 57.430 56.400 -0.069 0.000 0.836 237 E CB -0.187 29.494 29.700 -0.031 0.000 0.763 237 E HN 0.545 nan 8.360 nan 0.000 0.491 238 S N -1.156 114.507 115.700 -0.062 0.000 2.615 238 S HA 0.277 4.748 4.470 0.000 0.000 0.269 238 S C 0.419 174.998 174.600 -0.034 0.000 1.161 238 S CA -0.764 57.414 58.200 -0.037 0.000 0.817 238 S CB 0.746 63.972 63.200 0.044 0.000 1.131 238 S HN -0.064 nan 8.310 nan 0.000 0.467 239 I N 0.372 120.866 120.570 -0.127 0.000 2.700 239 I HA 0.116 4.286 4.170 0.000 0.000 0.261 239 I C 0.651 176.721 176.117 -0.077 0.000 1.219 239 I CA 1.330 62.587 61.300 -0.072 0.000 1.463 239 I CB -0.429 37.327 38.000 -0.406 0.000 1.092 239 I HN 0.647 nan 8.210 nan 0.000 0.452 240 F N -0.397 119.689 119.950 0.227 0.000 2.765 240 F HA 0.158 4.685 4.527 -0.000 0.000 0.302 240 F C 1.530 177.432 175.800 0.170 0.000 1.111 240 F CA -0.008 58.106 58.000 0.191 0.000 1.359 240 F CB -0.425 38.649 39.000 0.124 0.000 1.097 240 F HN 0.063 nan 8.300 nan 0.000 0.577 241 D N -1.093 119.446 120.400 0.232 0.000 2.342 241 D HA 0.004 4.645 4.640 0.000 0.000 0.221 241 D C -0.074 176.247 176.300 0.034 0.000 1.101 241 D CA 0.182 54.242 54.000 0.101 0.000 0.837 241 D CB -0.139 40.656 40.800 -0.009 0.000 0.938 241 D HN 0.145 nan 8.370 nan 0.000 0.508 242 Y N 1.184 121.540 120.300 0.095 0.000 2.336 242 Y HA 0.240 4.790 4.550 -0.000 0.000 0.331 242 Y C 1.318 177.298 175.900 0.133 0.000 1.211 242 Y CA 0.061 58.205 58.100 0.074 0.000 1.346 242 Y CB 0.825 39.380 38.460 0.159 0.000 1.271 242 Y HN -0.375 nan 8.280 nan 0.000 0.538 243 R N 1.573 122.209 120.500 0.225 0.000 2.854 243 R HA 0.236 4.576 4.340 0.000 0.000 0.271 243 R C 0.337 176.803 176.300 0.276 0.000 0.996 243 R CA -0.866 55.378 56.100 0.241 0.000 0.961 243 R CB 0.899 31.284 30.300 0.142 0.000 1.182 243 R HN 0.688 nan 8.270 nan 0.000 0.479 244 F N 1.999 122.044 119.950 0.158 0.000 2.161 244 F HA -0.147 4.380 4.527 0.000 0.000 0.300 244 F C 1.350 177.218 175.800 0.113 0.000 1.089 244 F CA 1.827 59.884 58.000 0.094 0.000 1.282 244 F CB 0.148 39.098 39.000 -0.083 0.000 1.010 244 F HN 0.576 nan 8.300 nan 0.000 0.485 245 E N 0.251 120.407 120.200 -0.073 0.000 2.401 245 E HA -0.158 4.193 4.350 0.000 0.000 0.199 245 E C 1.532 177.975 176.600 -0.261 0.000 1.023 245 E CA 1.127 57.408 56.400 -0.198 0.000 0.859 245 E CB -0.428 29.250 29.700 -0.036 0.000 0.780 245 E HN 0.481 nan 8.360 nan 0.000 0.523 246 D N -0.737 119.467 120.400 -0.326 0.000 2.348 246 D HA -0.014 4.626 4.640 0.000 0.000 0.211 246 D C -0.295 175.609 176.300 -0.659 0.000 0.998 246 D CA 0.391 54.092 54.000 -0.499 0.000 0.873 246 D CB 0.157 40.597 40.800 -0.600 0.000 0.925 246 D HN 0.135 nan 8.370 nan 0.000 0.524 247 F N 0.836 120.631 119.950 -0.258 0.000 2.420 247 F HA 0.453 4.980 4.527 -0.000 0.000 0.342 247 F C 0.590 176.185 175.800 -0.342 0.000 1.113 247 F CA -0.909 56.912 58.000 -0.298 0.000 1.059 247 F CB 1.546 40.346 39.000 -0.333 0.000 1.128 247 F HN -0.393 nan 8.300 nan 0.000 0.475 248 E N 2.393 122.520 120.200 -0.122 0.000 2.293 248 E HA 0.579 4.929 4.350 0.000 0.000 0.270 248 E C -1.615 174.874 176.600 -0.185 0.000 0.879 248 E CA -0.471 55.836 56.400 -0.155 0.000 0.756 248 E CB 1.512 31.134 29.700 -0.131 0.000 1.208 248 E HN 0.384 nan 8.360 nan 0.000 0.428 249 I N 3.398 123.863 120.570 -0.176 0.000 2.389 249 I HA 0.307 4.477 4.170 0.000 0.000 0.288 249 I C -0.314 175.752 176.117 -0.085 0.000 0.999 249 I CA -0.488 60.694 61.300 -0.196 0.000 1.129 249 I CB 1.562 39.410 38.000 -0.253 0.000 1.288 249 I HN 0.600 nan 8.210 nan 0.000 0.444 250 E N 3.417 123.577 120.200 -0.066 0.000 2.214 250 E HA 0.507 4.857 4.350 0.000 0.000 0.274 250 E C 0.593 177.211 176.600 0.029 0.000 0.977 250 E CA -0.495 55.896 56.400 -0.014 0.000 0.827 250 E CB 1.537 31.226 29.700 -0.020 0.000 1.130 250 E HN 0.822 nan 8.360 nan 0.000 0.394 251 G N 2.067 110.895 108.800 0.047 0.000 2.249 251 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 251 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 251 G C -0.569 174.413 174.900 0.137 0.000 1.036 251 G CA 0.327 45.468 45.100 0.067 0.000 0.824 251 G HN 0.452 nan 8.290 nan 0.000 0.504 252 Y N 1.079 121.367 120.300 -0.019 0.000 2.535 252 Y HA 0.537 5.087 4.550 0.000 0.000 0.349 252 Y C -0.118 175.774 175.900 -0.013 0.000 0.992 252 Y CA -1.900 56.192 58.100 -0.013 0.000 1.248 252 Y CB 1.021 39.466 38.460 -0.025 0.000 1.124 252 Y HN 0.148 nan 8.280 nan 0.000 0.520 253 D N 8.762 129.054 120.400 -0.179 0.000 2.441 253 D HA 0.318 4.958 4.640 0.000 0.000 0.287 253 D C -2.866 173.242 176.300 -0.319 0.000 1.198 253 D CA -1.839 52.008 54.000 -0.256 0.000 0.894 253 D CB 0.961 41.690 40.800 -0.119 0.000 1.070 253 D HN 0.258 nan 8.370 nan 0.000 0.499 254 P HA 0.193 nan 4.420 nan 0.000 0.279 254 P C -0.226 176.961 177.300 -0.188 0.000 1.276 254 P CA -0.443 62.463 63.100 -0.323 0.000 0.801 254 P CB 1.232 32.625 31.700 -0.512 0.000 1.127 255 H N -0.095 118.915 119.070 -0.099 0.000 2.547 255 H HA 0.194 4.750 4.556 0.000 0.000 0.362 255 H C -1.654 173.645 175.328 -0.048 0.000 1.181 255 H CA -1.173 54.845 56.048 -0.050 0.000 1.376 255 H CB 0.096 29.853 29.762 -0.009 0.000 1.488 255 H HN 0.349 nan 8.280 nan 0.000 0.583 256 P HA -0.063 nan 4.420 nan 0.000 0.267 256 P C 0.400 177.738 177.300 0.064 0.000 1.201 256 P CA -0.064 63.064 63.100 0.047 0.000 0.775 256 P CB 0.383 32.110 31.700 0.045 0.000 0.854 257 G N 1.773 110.600 108.800 0.044 0.000 2.614 257 G HA2 0.398 4.359 3.960 0.000 0.000 0.239 257 G HA3 0.398 4.359 3.960 0.000 0.000 0.239 257 G C -0.352 174.593 174.900 0.075 0.000 1.240 257 G CA -0.561 44.571 45.100 0.053 0.000 0.842 257 G HN 0.451 nan 8.290 nan 0.000 0.584 258 I N 0.909 121.543 120.570 0.107 0.000 2.466 258 I HA 0.278 4.448 4.170 0.000 0.000 0.289 258 I C -0.096 176.128 176.117 0.178 0.000 1.026 258 I CA -0.871 60.528 61.300 0.166 0.000 1.078 258 I CB 2.192 40.374 38.000 0.303 0.000 1.249 258 I HN 0.216 nan 8.210 nan 0.000 0.429 259 K N 4.836 125.304 120.400 0.113 0.000 2.143 259 K HA 0.840 5.160 4.320 0.000 0.000 0.272 259 K C -0.633 176.008 176.600 0.069 0.000 1.001 259 K CA -0.500 55.836 56.287 0.083 0.000 0.915 259 K CB 2.197 34.721 32.500 0.040 0.000 1.047 259 K HN 0.745 nan 8.250 nan 0.000 0.458 260 A N 3.319 126.178 122.820 0.066 0.000 2.566 260 A HA 0.458 4.778 4.320 0.000 0.000 0.297 260 A C -2.687 174.943 177.584 0.077 0.000 1.059 260 A CA -1.217 50.823 52.037 0.005 0.000 0.691 260 A CB 1.091 19.953 19.000 -0.230 0.000 1.282 260 A HN 0.516 nan 8.150 nan 0.000 0.401 261 P HA 0.421 nan 4.420 nan 0.000 0.272 261 P C -0.388 177.014 177.300 0.170 0.000 1.223 261 P CA -0.033 63.128 63.100 0.102 0.000 0.784 261 P CB 0.896 32.630 31.700 0.056 0.000 0.923 262 V N 1.330 121.297 119.914 0.088 0.000 2.617 262 V HA 0.487 4.607 4.120 0.000 0.000 0.298 262 V C 0.703 176.791 176.094 -0.010 0.000 1.048 262 V CA -0.835 61.523 62.300 0.097 0.000 0.964 262 V CB 1.102 33.014 31.823 0.148 0.000 1.004 262 V HN 0.771 nan 8.190 nan 0.000 0.466 263 A N 5.441 128.189 122.820 -0.119 0.000 2.269 263 A HA 0.703 5.023 4.320 0.000 0.000 0.302 263 A C -0.168 177.466 177.584 0.084 0.000 1.266 263 A CA -0.331 51.567 52.037 -0.232 0.000 0.894 263 A CB -0.186 18.342 19.000 -0.787 0.000 1.147 263 A HN 0.741 nan 8.150 nan 0.000 0.537 264 I N 0.000 120.620 120.570 0.083 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.407 61.300 0.178 0.000 1.566 264 I CB 0.000 37.929 38.000 -0.119 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494