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 3khb_1_B DATA FIRST_RESID 9 DATA SEQUENCE EPWQEPLAAG AVILRRFAFN AAEQLIRDIN DVASQSPFRQ MVTPGGYTMS DATA SEQUENCE VAMTNCGHLG WTTHRQGYLY SPIDPQTNKP WPAMPQSFHN LCQRAATAAG DATA SEQUENCE YPDFQPDACL INRYAPGAKL SLHQDKDEPD LRAPIVSVSL GLPAIFQFGG DATA SEQUENCE LKRNDPLKRL LLEHGDVVVW GGESRLFYHG IQPLKAGFHP LTIDCRYNLT DATA SEQUENCE FRQAGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.741 176.600 0.235 0.000 1.382 9 E CA 0.000 56.441 56.400 0.069 0.000 0.976 9 E CB 0.000 29.720 29.700 0.033 0.000 0.812 10 P HA 0.284 nan 4.420 nan 0.000 0.272 10 P C -0.954 176.564 177.300 0.364 0.000 1.240 10 P CA 0.080 63.257 63.100 0.128 0.000 0.791 10 P CB 0.113 31.804 31.700 -0.014 0.000 0.978 11 W N -2.724 118.600 121.300 0.041 0.000 3.025 11 W HA 0.633 5.293 4.660 -0.000 0.000 0.343 11 W C -1.070 175.474 176.519 0.043 0.000 1.246 11 W CA -0.910 56.455 57.345 0.034 0.000 1.178 11 W CB 0.113 29.577 29.460 0.007 0.000 1.463 11 W HN 0.546 nan 8.180 nan 0.000 0.578 12 Q N 0.749 120.647 119.800 0.163 0.000 2.205 12 Q HA 0.640 4.980 4.340 0.000 0.000 0.249 12 Q C -0.932 175.124 176.000 0.093 0.000 0.948 12 Q CA -0.580 55.242 55.803 0.033 0.000 0.895 12 Q CB 1.848 30.613 28.738 0.045 0.000 1.249 12 Q HN 0.686 nan 8.270 nan 0.000 0.458 13 E N 2.094 122.296 120.200 0.003 0.000 2.460 13 E HA 0.333 4.683 4.350 0.000 0.000 0.249 13 E C -2.673 173.927 176.600 -0.001 0.000 0.962 13 E CA -2.045 54.380 56.400 0.040 0.000 0.787 13 E CB 1.611 31.330 29.700 0.030 0.000 1.341 13 E HN 0.526 nan 8.360 nan 0.000 0.407 14 P HA -0.050 nan 4.420 nan 0.000 0.263 14 P C -0.194 177.104 177.300 -0.004 0.000 1.195 14 P CA -0.074 63.030 63.100 0.006 0.000 0.762 14 P CB 1.227 32.941 31.700 0.022 0.000 0.799 15 L N 4.459 125.664 121.223 -0.030 0.000 2.370 15 L HA 0.469 4.809 4.340 0.000 0.000 0.191 15 L C 1.005 177.901 176.870 0.044 0.000 1.203 15 L CA 1.442 56.247 54.840 -0.060 0.000 0.825 15 L CB -0.793 41.113 42.059 -0.255 0.000 1.048 15 L HN 0.495 nan 8.230 nan 0.000 0.487 16 A N -1.335 121.553 122.820 0.113 0.000 2.548 16 A HA 0.793 5.113 4.320 0.000 0.000 0.282 16 A C -0.881 176.821 177.584 0.196 0.000 1.288 16 A CA -0.184 51.992 52.037 0.231 0.000 0.748 16 A CB -0.112 19.175 19.000 0.477 0.000 1.339 16 A HN 0.337 nan 8.150 nan 0.000 0.475 17 A N -0.661 122.292 122.820 0.221 0.000 2.476 17 A HA 0.478 4.798 4.320 0.000 0.000 0.275 17 A C 1.368 179.029 177.584 0.129 0.000 1.133 17 A CA 0.889 53.012 52.037 0.144 0.000 0.797 17 A CB -1.458 17.622 19.000 0.134 0.000 1.081 17 A HN 2.729 nan 8.150 nan 0.000 0.510 18 G N 0.933 109.799 108.800 0.111 0.000 2.143 18 G HA2 0.197 4.157 3.960 0.000 0.000 0.248 18 G HA3 0.197 4.157 3.960 0.000 0.000 0.248 18 G C 0.280 175.329 174.900 0.248 0.000 0.991 18 G CA 0.439 45.639 45.100 0.167 0.000 0.689 18 G HN 2.284 nan 8.290 nan 0.000 0.522 19 A N -1.299 121.626 122.820 0.176 0.000 2.393 19 A HA 0.988 5.308 4.320 0.000 0.000 0.306 19 A C -0.508 177.079 177.584 0.005 0.000 1.050 19 A CA -0.036 52.079 52.037 0.130 0.000 0.724 19 A CB 2.708 21.769 19.000 0.102 0.000 1.248 19 A HN 1.782 nan 8.150 nan 0.000 0.424 20 V N 3.014 122.906 119.914 -0.037 0.000 3.120 20 V HA 0.607 4.727 4.120 0.000 0.000 0.303 20 V C -1.677 174.344 176.094 -0.122 0.000 1.238 20 V CA -0.685 61.571 62.300 -0.074 0.000 1.008 20 V CB 2.140 33.935 31.823 -0.046 0.000 1.064 20 V HN 0.781 nan 8.190 nan 0.000 0.434 21 I N 5.963 126.453 120.570 -0.134 0.000 2.328 21 I HA 0.391 4.561 4.170 0.000 0.000 0.287 21 I C -0.213 175.781 176.117 -0.205 0.000 1.012 21 I CA -0.344 60.855 61.300 -0.168 0.000 1.195 21 I CB 1.372 39.281 38.000 -0.153 0.000 1.350 21 I HN 0.387 nan 8.210 nan 0.000 0.464 22 L N 6.878 127.962 121.223 -0.231 0.000 2.384 22 L HA 0.254 4.594 4.340 0.000 0.000 0.258 22 L C 0.493 177.205 176.870 -0.263 0.000 1.266 22 L CA -0.552 54.151 54.840 -0.229 0.000 1.162 22 L CB -0.663 41.190 42.059 -0.343 0.000 1.375 22 L HN 0.496 nan 8.230 nan 0.000 0.420 23 R N 2.261 122.443 120.500 -0.531 0.000 2.537 23 R HA -0.066 4.274 4.340 0.000 0.000 0.281 23 R C 0.842 176.729 176.300 -0.688 0.000 0.988 23 R CA 0.049 55.657 56.100 -0.820 0.000 1.077 23 R CB -0.057 29.200 30.300 -1.738 0.000 0.932 23 R HN 0.391 nan 8.270 nan 0.000 0.409 24 R N 1.144 121.405 120.500 -0.397 0.000 4.000 24 R HA -0.243 4.098 4.340 0.000 0.000 0.362 24 R C 0.980 177.250 176.300 -0.050 0.000 1.183 24 R CA 0.918 56.908 56.100 -0.183 0.000 1.011 24 R CB -2.608 27.561 30.300 -0.217 0.000 1.501 24 R HN 0.692 nan 8.270 nan 0.000 0.553 25 F N -0.385 119.452 119.950 -0.188 0.000 2.154 25 F HA -0.205 4.322 4.527 0.000 0.000 0.301 25 F C 2.107 177.863 175.800 -0.074 0.000 1.087 25 F CA 2.083 60.008 58.000 -0.125 0.000 1.274 25 F CB -0.053 38.856 39.000 -0.151 0.000 1.009 25 F HN 0.249 nan 8.300 nan 0.000 0.485 26 A N -1.248 121.621 122.820 0.082 0.000 2.044 26 A HA 0.004 4.324 4.320 0.000 0.000 0.213 26 A C 1.900 179.463 177.584 -0.034 0.000 1.169 26 A CA 0.196 52.237 52.037 0.008 0.000 0.724 26 A CB -1.227 17.751 19.000 -0.036 0.000 0.840 26 A HN 0.431 nan 8.150 nan 0.000 0.463 27 F N 1.979 121.819 119.950 -0.183 0.000 2.050 27 F HA -0.325 4.202 4.527 -0.000 0.000 0.294 27 F C 1.572 177.356 175.800 -0.027 0.000 1.113 27 F CA 2.412 60.332 58.000 -0.134 0.000 1.225 27 F CB -0.183 38.786 39.000 -0.053 0.000 0.953 27 F HN 0.276 nan 8.300 nan 0.000 0.501 28 N N -0.048 118.818 118.700 0.278 0.000 2.523 28 N HA 0.127 4.867 4.740 0.000 0.000 0.208 28 N C 0.250 175.785 175.510 0.042 0.000 1.313 28 N CA 0.652 53.804 53.050 0.170 0.000 0.853 28 N CB 0.041 38.613 38.487 0.141 0.000 1.090 28 N HN 0.381 nan 8.380 nan 0.000 0.463 29 A N -0.961 121.863 122.820 0.006 0.000 2.631 29 A HA 0.430 4.751 4.320 0.000 0.000 0.258 29 A C 1.494 179.085 177.584 0.012 0.000 1.027 29 A CA -0.006 52.036 52.037 0.008 0.000 1.015 29 A CB 0.025 19.028 19.000 0.005 0.000 1.206 29 A HN 0.195 nan 8.150 nan 0.000 0.556 30 A N 0.676 123.481 122.820 -0.024 0.000 1.898 30 A HA -0.064 4.256 4.320 0.000 0.000 0.216 30 A C 1.689 179.311 177.584 0.064 0.000 1.181 30 A CA 1.803 53.843 52.037 0.006 0.000 0.620 30 A CB -0.389 18.612 19.000 0.001 0.000 0.819 30 A HN 0.537 nan 8.150 nan 0.000 0.442 31 E N -0.952 119.271 120.200 0.039 0.000 2.070 31 E HA -0.292 4.058 4.350 0.000 0.000 0.197 31 E C 2.272 178.909 176.600 0.062 0.000 1.004 31 E CA 1.630 58.056 56.400 0.044 0.000 0.805 31 E CB -0.116 29.597 29.700 0.022 0.000 0.744 31 E HN 0.629 nan 8.360 nan 0.000 0.451 32 Q N 0.714 120.555 119.800 0.068 0.000 2.084 32 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 32 Q C 1.995 178.079 176.000 0.140 0.000 0.978 32 Q CA 1.321 57.176 55.803 0.086 0.000 0.844 32 Q CB -0.218 28.569 28.738 0.082 0.000 0.898 32 Q HN 0.297 nan 8.270 nan 0.000 0.426 33 L N -0.525 120.807 121.223 0.182 0.000 1.989 33 L HA -0.213 4.127 4.340 0.000 0.000 0.211 33 L C 2.350 179.391 176.870 0.285 0.000 1.071 33 L CA 1.415 56.448 54.840 0.323 0.000 0.749 33 L CB -0.567 41.590 42.059 0.162 0.000 0.890 33 L HN 0.251 nan 8.230 nan 0.000 0.431 34 I N -0.880 119.775 120.570 0.141 0.000 2.361 34 I HA -0.263 3.907 4.170 0.000 0.000 0.251 34 I C 2.837 178.979 176.117 0.041 0.000 1.133 34 I CA 0.996 62.332 61.300 0.061 0.000 1.413 34 I CB -0.341 37.699 38.000 0.067 0.000 1.073 34 I HN 0.188 nan 8.210 nan 0.000 0.424 35 R N 1.223 121.760 120.500 0.061 0.000 2.083 35 R HA -0.230 4.110 4.340 0.000 0.000 0.237 35 R C 1.454 177.764 176.300 0.017 0.000 1.137 35 R CA 2.382 58.505 56.100 0.038 0.000 0.951 35 R CB -0.289 30.035 30.300 0.039 0.000 0.851 35 R HN 0.530 nan 8.270 nan 0.000 0.434 36 D N -1.015 119.394 120.400 0.016 0.000 2.340 36 D HA -0.005 4.635 4.640 0.000 0.000 0.220 36 D C 1.579 177.811 176.300 -0.114 0.000 1.039 36 D CA 0.205 54.153 54.000 -0.085 0.000 0.866 36 D CB -0.009 40.676 40.800 -0.192 0.000 0.913 36 D HN 0.285 nan 8.370 nan 0.000 0.523 37 I N 0.767 121.365 120.570 0.045 0.000 2.252 37 I HA -0.247 3.924 4.170 0.000 0.000 0.245 37 I C 1.549 177.682 176.117 0.027 0.000 1.102 37 I CA 1.129 62.473 61.300 0.073 0.000 1.385 37 I CB -0.297 37.672 38.000 -0.052 0.000 1.064 37 I HN -0.008 nan 8.210 nan 0.000 0.414 38 N N 0.381 119.083 118.700 0.002 0.000 2.223 38 N HA -0.226 4.514 4.740 0.000 0.000 0.185 38 N C 1.507 177.033 175.510 0.027 0.000 1.016 38 N CA 1.152 54.223 53.050 0.034 0.000 0.863 38 N CB -0.078 38.424 38.487 0.026 0.000 0.983 38 N HN 0.287 nan 8.380 nan 0.000 0.429 39 D N 0.397 120.790 120.400 -0.011 0.000 2.123 39 D HA -0.055 4.586 4.640 0.000 0.000 0.200 39 D C 1.860 178.140 176.300 -0.033 0.000 0.976 39 D CA 0.536 54.519 54.000 -0.028 0.000 0.831 39 D CB -0.029 40.736 40.800 -0.058 0.000 0.974 39 D HN -0.020 nan 8.370 nan 0.000 0.469 40 V N 1.100 120.980 119.914 -0.057 0.000 2.270 40 V HA -0.193 3.927 4.120 0.000 0.000 0.245 40 V C 2.640 178.731 176.094 -0.005 0.000 1.043 40 V CA 1.863 64.136 62.300 -0.045 0.000 1.014 40 V CB -0.923 30.854 31.823 -0.076 0.000 0.645 40 V HN 0.276 nan 8.190 nan 0.000 0.447 41 A N 0.584 123.417 122.820 0.023 0.000 2.019 41 A HA -0.209 4.111 4.320 0.000 0.000 0.219 41 A C 2.527 180.158 177.584 0.078 0.000 1.164 41 A CA 2.107 54.187 52.037 0.071 0.000 0.644 41 A CB -0.699 18.471 19.000 0.284 0.000 0.805 41 A HN 0.714 nan 8.150 nan 0.000 0.449 42 S N -0.557 115.176 115.700 0.055 0.000 2.368 42 S HA -0.297 4.174 4.470 0.000 0.000 0.225 42 S C 2.082 176.697 174.600 0.025 0.000 1.030 42 S CA 1.633 59.857 58.200 0.040 0.000 0.999 42 S CB -0.434 62.781 63.200 0.025 0.000 0.844 42 S HN 0.701 nan 8.310 nan 0.000 0.459 43 Q N 0.756 120.565 119.800 0.015 0.000 2.089 43 Q HA 0.192 4.532 4.340 0.000 0.000 0.195 43 Q C 0.116 176.116 176.000 0.000 0.000 0.963 43 Q CA 0.946 56.750 55.803 0.002 0.000 0.834 43 Q CB 0.204 28.941 28.738 -0.002 0.000 0.906 43 Q HN 0.501 nan 8.270 nan 0.000 0.452 44 S N 2.425 118.139 115.700 0.022 0.000 2.505 44 S HA 0.399 4.869 4.470 0.000 0.000 0.280 44 S C -2.577 172.035 174.600 0.019 0.000 1.197 44 S CA -1.283 56.936 58.200 0.032 0.000 1.138 44 S CB 1.426 64.713 63.200 0.145 0.000 1.010 44 S HN 0.200 nan 8.310 nan 0.000 0.480 45 P HA 0.063 nan 4.420 nan 0.000 0.267 45 P C -0.328 177.027 177.300 0.092 0.000 1.200 45 P CA -0.212 62.943 63.100 0.093 0.000 0.772 45 P CB 0.208 31.964 31.700 0.092 0.000 0.855 46 F N 3.214 123.221 119.950 0.095 0.000 2.590 46 F HA 0.017 4.545 4.527 0.001 0.000 0.389 46 F C 1.775 177.625 175.800 0.082 0.000 1.049 46 F CA 0.843 58.905 58.000 0.103 0.000 1.199 46 F CB 0.209 39.279 39.000 0.116 0.000 1.058 46 F HN 0.190 nan 8.300 nan 0.000 0.556 47 R N 3.329 123.952 120.500 0.204 0.000 2.854 47 R HA 0.486 4.827 4.340 0.000 0.000 0.271 47 R C -1.427 174.959 176.300 0.143 0.000 0.996 47 R CA -1.148 55.041 56.100 0.148 0.000 0.961 47 R CB 1.255 31.613 30.300 0.098 0.000 1.182 47 R HN 0.553 nan 8.270 nan 0.000 0.479 48 Q N 2.159 122.024 119.800 0.108 0.000 2.368 48 Q HA 0.315 4.655 4.340 0.000 0.000 0.256 48 Q C -0.251 175.800 176.000 0.085 0.000 0.980 48 Q CA -0.394 55.465 55.803 0.093 0.000 0.887 48 Q CB 1.261 30.043 28.738 0.074 0.000 1.221 48 Q HN 0.454 nan 8.270 nan 0.000 0.458 49 M N 1.949 121.610 119.600 0.102 0.000 2.245 49 M HA 0.167 4.647 4.480 0.000 0.000 0.330 49 M C -0.392 175.968 176.300 0.100 0.000 1.098 49 M CA -0.089 55.273 55.300 0.103 0.000 1.172 49 M CB 0.557 33.249 32.600 0.154 0.000 1.467 49 M HN 0.256 nan 8.290 nan 0.000 0.454 50 V N 1.556 121.516 119.914 0.076 0.000 2.409 50 V HA 0.242 4.362 4.120 0.000 0.000 0.291 50 V C 0.487 176.630 176.094 0.082 0.000 1.020 50 V CA -0.900 61.446 62.300 0.078 0.000 0.848 50 V CB 1.636 33.478 31.823 0.031 0.000 0.990 50 V HN 1.024 nan 8.190 nan 0.000 0.430 51 T N 3.087 117.730 114.554 0.149 0.000 2.903 51 T HA 0.153 4.503 4.350 0.000 0.000 0.314 51 T C -1.633 173.086 174.700 0.032 0.000 1.078 51 T CA -1.025 61.170 62.100 0.158 0.000 1.114 51 T CB 0.856 69.887 68.868 0.273 0.000 0.987 51 T HN 0.465 nan 8.240 nan 0.000 0.548 52 P HA 0.060 nan 4.420 nan 0.000 0.226 52 P C 1.565 178.847 177.300 -0.031 0.000 1.146 52 P CA 0.841 63.888 63.100 -0.087 0.000 0.773 52 P CB -0.334 31.272 31.700 -0.157 0.000 0.772 53 G N -1.256 107.561 108.800 0.029 0.000 2.572 53 G HA2 0.165 4.125 3.960 0.000 0.000 0.216 53 G HA3 0.165 4.125 3.960 0.000 0.000 0.216 53 G C 1.219 176.063 174.900 -0.092 0.000 1.133 53 G CA 0.649 45.764 45.100 0.025 0.000 0.791 53 G HN 0.396 nan 8.290 nan 0.000 0.538 54 G N -1.693 107.064 108.800 -0.071 0.000 2.231 54 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 54 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 54 G C 0.181 175.004 174.900 -0.129 0.000 0.996 54 G CA -0.166 44.852 45.100 -0.136 0.000 0.645 54 G HN 0.388 nan 8.290 nan 0.000 0.498 55 Y N 2.446 122.765 120.300 0.032 0.000 2.377 55 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 55 Y C 1.252 177.177 175.900 0.043 0.000 1.108 55 Y CA 0.461 58.584 58.100 0.038 0.000 1.308 55 Y CB 0.915 39.405 38.460 0.050 0.000 1.216 55 Y HN 0.030 nan 8.280 nan 0.000 0.518 56 T N 5.668 120.339 114.554 0.195 0.000 2.814 56 T HA 0.207 4.557 4.350 0.000 0.000 0.297 56 T C 0.257 175.038 174.700 0.136 0.000 0.956 56 T CA -0.473 61.707 62.100 0.134 0.000 1.123 56 T CB 0.134 69.056 68.868 0.090 0.000 0.902 56 T HN 0.471 nan 8.240 nan 0.000 0.528 57 M N 2.496 122.165 119.600 0.115 0.000 2.243 57 M HA 0.090 4.570 4.480 0.000 0.000 0.341 57 M C 1.924 178.248 176.300 0.040 0.000 1.130 57 M CA -0.303 55.042 55.300 0.076 0.000 1.162 57 M CB 0.908 33.556 32.600 0.081 0.000 1.497 57 M HN 0.861 nan 8.290 nan 0.000 0.456 58 S N 1.415 117.120 115.700 0.008 0.000 2.371 58 S HA -0.004 4.466 4.470 0.000 0.000 0.224 58 S C 0.658 175.218 174.600 -0.067 0.000 1.029 58 S CA 0.154 58.346 58.200 -0.012 0.000 0.978 58 S CB -0.418 62.778 63.200 -0.007 0.000 0.833 58 S HN 0.557 nan 8.310 nan 0.000 0.466 59 V N 3.201 123.029 119.914 -0.142 0.000 2.450 59 V HA 0.480 4.601 4.120 0.000 0.000 0.281 59 V C 0.805 176.843 176.094 -0.095 0.000 1.019 59 V CA -0.224 61.903 62.300 -0.289 0.000 1.062 59 V CB -0.618 30.926 31.823 -0.465 0.000 0.979 59 V HN 0.629 nan 8.190 nan 0.000 0.477 60 A N 7.517 130.318 122.820 -0.031 0.000 2.363 60 A HA 0.774 5.094 4.320 0.000 0.000 0.270 60 A C -0.139 177.652 177.584 0.344 0.000 1.121 60 A CA -0.279 51.862 52.037 0.175 0.000 0.800 60 A CB 0.308 19.433 19.000 0.208 0.000 1.052 60 A HN 0.849 nan 8.150 nan 0.000 0.493 61 M N 1.132 120.901 119.600 0.281 0.000 2.572 61 M HA 0.591 5.071 4.480 0.000 0.000 0.299 61 M C -0.202 176.015 176.300 -0.139 0.000 1.205 61 M CA -0.317 55.053 55.300 0.117 0.000 0.876 61 M CB 2.816 35.481 32.600 0.109 0.000 1.728 61 M HN 0.798 nan 8.290 nan 0.000 0.458 62 T N 0.297 114.664 114.554 -0.312 0.000 2.762 62 T HA 0.581 4.931 4.350 0.000 0.000 0.301 62 T C -1.855 172.687 174.700 -0.263 0.000 1.299 62 T CA -0.758 61.168 62.100 -0.291 0.000 1.005 62 T CB 1.655 70.198 68.868 -0.542 0.000 1.377 62 T HN 0.745 nan 8.240 nan 0.000 0.504 63 N N -0.267 118.249 118.700 -0.308 0.000 2.509 63 N HA 0.784 5.524 4.740 0.000 0.000 0.280 63 N C -1.114 174.244 175.510 -0.253 0.000 1.306 63 N CA -0.310 52.418 53.050 -0.537 0.000 0.782 63 N CB 1.822 39.470 38.487 -1.398 0.000 1.493 63 N HN 1.036 nan 8.380 nan 0.000 0.498 64 C N -2.330 116.843 119.300 -0.211 0.000 3.311 64 C HA 0.947 5.407 4.460 0.000 0.000 0.325 64 C C 0.457 175.452 174.990 0.008 0.000 1.352 64 C CA -0.172 58.839 59.018 -0.011 0.000 1.308 64 C CB 0.860 28.610 27.740 0.017 0.000 1.619 64 C HN 1.039 nan 8.230 nan 0.000 0.469 65 G N 0.390 109.245 108.800 0.091 0.000 2.728 65 G HA2 -0.000 3.960 3.960 0.000 0.000 0.294 65 G HA3 -0.000 3.960 3.960 0.000 0.000 0.294 65 G C -0.045 174.950 174.900 0.157 0.000 1.342 65 G CA 1.061 46.236 45.100 0.125 0.000 0.866 65 G HN 1.921 nan 8.290 nan 0.000 0.534 66 H N -0.530 118.596 119.070 0.093 0.000 2.251 66 H HA 0.090 4.646 4.556 0.000 0.000 0.294 66 H C 1.500 176.934 175.328 0.177 0.000 1.078 66 H CA 2.241 58.361 56.048 0.120 0.000 1.246 66 H CB -0.121 29.683 29.762 0.070 0.000 1.358 66 H HN 0.436 nan 8.280 nan 0.000 0.488 67 L N 0.349 121.727 121.223 0.258 0.000 2.317 67 L HA 0.462 4.803 4.340 0.000 0.000 0.281 67 L C 0.304 177.197 176.870 0.037 0.000 1.024 67 L CA -0.377 54.606 54.840 0.239 0.000 0.810 67 L CB 2.118 44.367 42.059 0.317 0.000 1.240 67 L HN 0.351 nan 8.230 nan 0.000 0.427 68 G N 1.174 109.888 108.800 -0.144 0.000 2.530 68 G HA2 0.322 4.282 3.960 0.000 0.000 0.316 68 G HA3 0.322 4.282 3.960 0.000 0.000 0.316 68 G C -2.054 172.695 174.900 -0.253 0.000 1.298 68 G CA -0.456 44.233 45.100 -0.685 0.000 0.948 68 G HN 0.602 nan 8.290 nan 0.000 0.486 69 W N 2.947 123.935 121.300 -0.519 0.000 2.356 69 W HA 0.549 5.209 4.660 0.000 0.000 0.311 69 W C 0.175 176.529 176.519 -0.274 0.000 1.328 69 W CA 0.026 56.977 57.345 -0.656 0.000 1.251 69 W CB 1.271 30.307 29.460 -0.706 0.000 1.280 69 W HN 0.523 nan 8.180 nan 0.000 0.524 70 T N 4.516 118.644 114.554 -0.711 0.000 2.912 70 T HA 0.380 4.730 4.350 0.000 0.000 0.299 70 T C -0.285 174.045 174.700 -0.618 0.000 1.052 70 T CA -0.569 61.248 62.100 -0.471 0.000 0.996 70 T CB 0.832 69.681 68.868 -0.031 0.000 1.070 70 T HN 0.422 nan 8.240 nan 0.000 0.465 71 T N 2.203 116.506 114.554 -0.417 0.000 2.832 71 T HA 0.406 4.757 4.350 0.000 0.000 0.296 71 T C -0.144 174.440 174.700 -0.193 0.000 0.968 71 T CA -0.491 61.452 62.100 -0.262 0.000 1.107 71 T CB 0.499 69.317 68.868 -0.084 0.000 0.916 71 T HN 0.695 nan 8.240 nan 0.000 0.517 72 H N 2.293 121.174 119.070 -0.315 0.000 2.676 72 H HA 0.400 4.956 4.556 0.000 0.000 0.352 72 H C 1.225 176.425 175.328 -0.213 0.000 1.193 72 H CA -1.067 54.850 56.048 -0.217 0.000 1.243 72 H CB 1.929 31.580 29.762 -0.184 0.000 1.751 72 H HN 0.746 nan 8.280 nan 0.000 0.567 73 R N 0.601 120.980 120.500 -0.203 0.000 2.091 73 R HA -0.133 4.207 4.340 0.000 0.000 0.238 73 R C 1.636 177.970 176.300 0.056 0.000 1.136 73 R CA 1.400 57.468 56.100 -0.053 0.000 0.959 73 R CB 0.076 30.337 30.300 -0.067 0.000 0.856 73 R HN 0.660 nan 8.270 nan 0.000 0.437 74 Q N -1.093 118.867 119.800 0.267 0.000 2.020 74 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 74 Q C 1.390 177.334 176.000 -0.093 0.000 0.982 74 Q CA 1.909 57.728 55.803 0.028 0.000 0.838 74 Q CB 0.087 28.746 28.738 -0.132 0.000 0.899 74 Q HN 0.605 nan 8.270 nan 0.000 0.423 75 G N -2.046 106.643 108.800 -0.184 0.000 2.440 75 G HA2 0.124 4.085 3.960 0.000 0.000 0.114 75 G HA3 0.124 4.085 3.960 0.000 0.000 0.114 75 G C -1.313 173.097 174.900 -0.816 0.000 0.940 75 G CA -0.462 44.355 45.100 -0.473 0.000 1.305 75 G HN 0.149 nan 8.290 nan 0.000 0.525 76 Y N 0.791 121.046 120.300 -0.075 0.000 2.513 76 Y HA 0.748 5.298 4.550 0.000 0.000 0.340 76 Y C -0.216 175.560 175.900 -0.206 0.000 1.055 76 Y CA -0.930 57.011 58.100 -0.264 0.000 1.020 76 Y CB 2.170 40.490 38.460 -0.233 0.000 1.301 76 Y HN 0.709 nan 8.280 nan 0.000 0.453 77 L N -0.476 120.641 121.223 -0.177 0.000 2.505 77 L HA 0.665 5.005 4.340 0.000 0.000 0.259 77 L C -2.072 174.732 176.870 -0.109 0.000 0.952 77 L CA -1.136 53.673 54.840 -0.052 0.000 0.840 77 L CB 2.180 44.225 42.059 -0.023 0.000 1.358 77 L HN 0.543 nan 8.230 nan 0.000 0.409 78 Y N 1.490 121.829 120.300 0.067 0.000 2.480 78 Y HA 0.419 4.969 4.550 0.000 0.000 0.341 78 Y C 0.857 176.834 175.900 0.129 0.000 1.031 78 Y CA 0.637 58.803 58.100 0.110 0.000 1.295 78 Y CB 1.374 39.915 38.460 0.135 0.000 1.162 78 Y HN 0.697 nan 8.280 nan 0.000 0.523 79 S N 4.763 120.634 115.700 0.286 0.000 2.503 79 S HA 0.423 4.894 4.470 0.000 0.000 0.301 79 S C -2.043 172.828 174.600 0.452 0.000 1.087 79 S CA -1.974 56.406 58.200 0.299 0.000 1.042 79 S CB 1.325 64.669 63.200 0.239 0.000 1.043 79 S HN 0.355 nan 8.310 nan 0.000 0.489 80 P HA 0.231 nan 4.420 nan 0.000 0.236 80 P C -0.524 176.808 177.300 0.053 0.000 1.177 80 P CA 0.387 63.590 63.100 0.172 0.000 0.773 80 P CB -0.039 31.611 31.700 -0.082 0.000 0.878 81 I N -0.430 120.091 120.570 -0.082 0.000 2.460 81 I HA 0.293 4.463 4.170 0.000 0.000 0.298 81 I C 0.315 175.946 176.117 -0.810 0.000 0.989 81 I CA -1.005 60.055 61.300 -0.401 0.000 1.173 81 I CB 0.892 38.758 38.000 -0.223 0.000 1.338 81 I HN -0.313 nan 8.210 nan 0.000 0.456 82 D N 6.454 126.099 120.400 -1.258 0.000 2.295 82 D HA 0.253 4.893 4.640 0.000 0.000 0.248 82 D C -1.890 174.068 176.300 -0.570 0.000 1.154 82 D CA -2.178 50.987 54.000 -1.391 0.000 0.857 82 D CB 1.663 41.628 40.800 -1.391 0.000 1.117 82 D HN 0.163 nan 8.370 nan 0.000 0.468 83 P HA -0.121 nan 4.420 nan 0.000 0.218 83 P C 1.096 178.300 177.300 -0.160 0.000 1.149 83 P CA 1.000 63.990 63.100 -0.183 0.000 0.817 83 P CB 0.268 31.905 31.700 -0.106 0.000 0.785 84 Q N -0.354 119.350 119.800 -0.160 0.000 2.187 84 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 84 Q C 1.669 177.596 176.000 -0.121 0.000 0.957 84 Q CA 1.962 57.700 55.803 -0.107 0.000 0.857 84 Q CB -0.353 28.348 28.738 -0.062 0.000 0.929 84 Q HN 0.256 nan 8.270 nan 0.000 0.453 85 T N -2.962 111.484 114.554 -0.181 0.000 3.037 85 T HA 0.124 4.474 4.350 0.000 0.000 0.251 85 T C 0.589 175.190 174.700 -0.165 0.000 1.079 85 T CA 0.277 62.280 62.100 -0.161 0.000 1.067 85 T CB 0.090 68.850 68.868 -0.181 0.000 0.948 85 T HN 0.325 nan 8.240 nan 0.000 0.496 86 N N 1.008 119.588 118.700 -0.200 0.000 2.714 86 N HA -0.148 4.592 4.740 0.000 0.000 0.250 86 N C -0.055 175.348 175.510 -0.179 0.000 1.117 86 N CA 1.620 54.565 53.050 -0.175 0.000 0.719 86 N CB -1.652 36.764 38.487 -0.118 0.000 1.081 86 N HN 0.960 nan 8.380 nan 0.000 0.557 87 K N 0.090 120.348 120.400 -0.236 0.000 2.482 87 K HA 0.645 4.965 4.320 0.000 0.000 0.257 87 K C -2.849 173.569 176.600 -0.303 0.000 0.969 87 K CA -1.382 54.779 56.287 -0.209 0.000 0.842 87 K CB 1.364 33.773 32.500 -0.151 0.000 1.359 87 K HN -0.168 nan 8.250 nan 0.000 0.441 88 P HA 0.023 nan 4.420 nan 0.000 0.267 88 P C -0.682 176.499 177.300 -0.198 0.000 1.200 88 P CA -0.195 62.770 63.100 -0.225 0.000 0.772 88 P CB 0.096 31.734 31.700 -0.103 0.000 0.855 89 W N 2.738 124.003 121.300 -0.059 0.000 2.160 89 W HA 0.109 4.769 4.660 0.000 0.000 0.352 89 W C -1.518 174.975 176.519 -0.044 0.000 1.288 89 W CA -1.187 56.130 57.345 -0.046 0.000 1.279 89 W CB -1.603 27.840 29.460 -0.028 0.000 1.181 89 W HN 0.345 nan 8.180 nan 0.000 0.593 90 P HA 0.090 nan 4.420 nan 0.000 0.267 90 P C -0.330 177.022 177.300 0.086 0.000 1.200 90 P CA -0.065 63.094 63.100 0.098 0.000 0.772 90 P CB 0.311 32.044 31.700 0.056 0.000 0.855 91 A N 3.170 126.013 122.820 0.037 0.000 2.536 91 A HA 0.111 4.431 4.320 0.000 0.000 0.234 91 A C 0.508 178.097 177.584 0.008 0.000 1.076 91 A CA -0.015 52.038 52.037 0.027 0.000 0.769 91 A CB -0.506 18.494 19.000 0.002 0.000 1.020 91 A HN 0.603 nan 8.150 nan 0.000 0.508 92 M N 2.922 122.541 119.600 0.032 0.000 2.435 92 M HA 0.278 4.758 4.480 0.000 0.000 0.338 92 M C -2.197 174.110 176.300 0.013 0.000 1.628 92 M CA -1.393 53.946 55.300 0.065 0.000 1.215 92 M CB -0.163 32.504 32.600 0.111 0.000 1.905 92 M HN 0.323 nan 8.290 nan 0.000 0.457 93 P HA 0.015 nan 4.420 nan 0.000 0.266 93 P C -0.201 177.133 177.300 0.057 0.000 1.195 93 P CA -0.032 62.959 63.100 -0.181 0.000 0.768 93 P CB 0.654 31.912 31.700 -0.736 0.000 0.838 94 Q N 2.161 121.995 119.800 0.057 0.000 2.079 94 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 94 Q C 1.984 178.099 176.000 0.192 0.000 0.974 94 Q CA 2.299 58.179 55.803 0.128 0.000 0.840 94 Q CB -0.857 27.926 28.738 0.076 0.000 0.898 94 Q HN 0.584 nan 8.270 nan 0.000 0.430 95 S N -0.842 114.976 115.700 0.196 0.000 2.399 95 S HA -0.125 4.345 4.470 0.000 0.000 0.231 95 S C 1.700 176.539 174.600 0.399 0.000 1.022 95 S CA 0.959 59.313 58.200 0.256 0.000 0.983 95 S CB -0.540 62.816 63.200 0.261 0.000 0.803 95 S HN 0.264 nan 8.310 nan 0.000 0.480 96 F N 2.098 122.147 119.950 0.165 0.000 2.074 96 F HA 0.082 4.609 4.527 0.000 0.000 0.293 96 F C 2.807 178.650 175.800 0.073 0.000 1.116 96 F CA 0.920 59.095 58.000 0.291 0.000 1.212 96 F CB -1.460 37.797 39.000 0.428 0.000 0.998 96 F HN 0.357 nan 8.300 nan 0.000 0.471 97 H N 0.495 119.713 119.070 0.246 0.000 2.352 97 H HA -0.141 4.415 4.556 0.000 0.000 0.299 97 H C 1.830 177.130 175.328 -0.047 0.000 1.097 97 H CA 1.874 57.952 56.048 0.051 0.000 1.311 97 H CB -0.248 29.573 29.762 0.099 0.000 1.377 97 H HN 0.314 nan 8.280 nan 0.000 0.504 98 N N 0.478 119.180 118.700 0.003 0.000 2.080 98 N HA -0.137 4.603 4.740 0.000 0.000 0.189 98 N C 2.361 177.809 175.510 -0.103 0.000 1.036 98 N CA 0.865 53.883 53.050 -0.055 0.000 0.846 98 N CB -0.023 38.495 38.487 0.051 0.000 1.015 98 N HN 0.265 nan 8.380 nan 0.000 0.423 99 L N 1.067 122.253 121.223 -0.062 0.000 2.013 99 L HA -0.235 4.105 4.340 0.000 0.000 0.212 99 L C 2.845 179.601 176.870 -0.190 0.000 1.073 99 L CA 1.403 56.220 54.840 -0.038 0.000 0.753 99 L CB -0.396 41.666 42.059 0.004 0.000 0.890 99 L HN 0.296 nan 8.230 nan 0.000 0.432 100 C N -0.350 118.656 119.300 -0.490 0.000 2.413 100 C HA -0.215 4.246 4.460 0.000 0.000 0.276 100 C C 2.774 177.450 174.990 -0.523 0.000 1.236 100 C CA 1.499 60.068 59.018 -0.748 0.000 1.735 100 C CB -0.633 26.273 27.740 -1.390 0.000 2.031 100 C HN 0.676 nan 8.230 nan 0.000 0.474 101 Q N 0.198 119.754 119.800 -0.407 0.000 2.061 101 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 101 Q C 2.496 178.392 176.000 -0.173 0.000 0.984 101 Q CA 2.076 57.721 55.803 -0.263 0.000 0.846 101 Q CB -0.183 28.398 28.738 -0.263 0.000 0.902 101 Q HN 0.651 nan 8.270 nan 0.000 0.421 102 R N -0.774 119.662 120.500 -0.108 0.000 2.073 102 R HA -0.096 4.244 4.340 0.000 0.000 0.234 102 R C 2.260 178.534 176.300 -0.044 0.000 1.134 102 R CA 1.204 57.318 56.100 0.023 0.000 0.952 102 R CB -0.516 29.885 30.300 0.169 0.000 0.850 102 R HN 0.284 nan 8.270 nan 0.000 0.433 103 A N 1.315 123.981 122.820 -0.257 0.000 1.902 103 A HA -0.105 4.215 4.320 0.000 0.000 0.217 103 A C 2.385 179.670 177.584 -0.497 0.000 1.181 103 A CA 1.676 53.268 52.037 -0.742 0.000 0.623 103 A CB -0.601 17.919 19.000 -0.799 0.000 0.818 103 A HN 0.409 nan 8.150 nan 0.000 0.443 104 A N -0.951 121.620 122.820 -0.414 0.000 1.902 104 A HA -0.088 4.233 4.320 0.000 0.000 0.217 104 A C 2.301 179.821 177.584 -0.106 0.000 1.181 104 A CA 2.286 54.130 52.037 -0.322 0.000 0.623 104 A CB -1.286 17.428 19.000 -0.477 0.000 0.818 104 A HN 0.426 nan 8.150 nan 0.000 0.443 105 T N 0.329 114.822 114.554 -0.102 0.000 2.788 105 T HA 0.002 4.353 4.350 0.000 0.000 0.268 105 T C 2.123 176.786 174.700 -0.061 0.000 1.044 105 T CA 1.421 63.492 62.100 -0.049 0.000 1.139 105 T CB -0.378 68.475 68.868 -0.026 0.000 0.867 105 T HN 0.585 nan 8.240 nan 0.000 0.454 106 A N 1.053 123.818 122.820 -0.092 0.000 2.015 106 A HA 0.309 4.629 4.320 0.000 0.000 0.219 106 A C 2.422 179.942 177.584 -0.107 0.000 1.163 106 A CA 1.439 53.430 52.037 -0.077 0.000 0.646 106 A CB -0.631 18.316 19.000 -0.089 0.000 0.806 106 A HN 0.498 nan 8.150 nan 0.000 0.448 107 A N -1.982 120.764 122.820 -0.123 0.000 2.178 107 A HA 0.432 4.752 4.320 0.000 0.000 0.211 107 A C 1.616 179.105 177.584 -0.158 0.000 1.157 107 A CA 1.172 53.165 52.037 -0.073 0.000 0.780 107 A CB -0.521 18.499 19.000 0.033 0.000 0.828 107 A HN 1.811 nan 8.150 nan 0.000 0.476 108 G N -2.068 106.619 108.800 -0.189 0.000 2.145 108 G HA2 -0.207 3.754 3.960 0.000 0.000 0.176 108 G HA3 -0.207 3.754 3.960 0.000 0.000 0.176 108 G C -0.324 174.263 174.900 -0.521 0.000 1.013 108 G CA -0.010 44.895 45.100 -0.324 0.000 0.689 108 G HN 0.424 nan 8.290 nan 0.000 0.506 109 Y N -0.330 119.923 120.300 -0.078 0.000 2.842 109 Y HA 0.418 4.969 4.550 0.000 0.000 0.334 109 Y C -1.246 174.636 175.900 -0.030 0.000 1.019 109 Y CA -2.152 55.919 58.100 -0.049 0.000 1.258 109 Y CB 1.557 39.980 38.460 -0.061 0.000 1.106 109 Y HN 0.053 nan 8.280 nan 0.000 0.545 110 P HA -0.133 nan 4.420 nan 0.000 0.217 110 P C -0.106 177.231 177.300 0.061 0.000 1.150 110 P CA 1.495 64.616 63.100 0.034 0.000 0.832 110 P CB 0.503 32.207 31.700 0.007 0.000 0.787 111 D N -0.786 119.668 120.400 0.089 0.000 2.453 111 D HA 0.282 4.922 4.640 0.000 0.000 0.238 111 D C -1.269 175.113 176.300 0.136 0.000 1.088 111 D CA -0.380 53.669 54.000 0.082 0.000 0.854 111 D CB 0.745 41.568 40.800 0.038 0.000 1.076 111 D HN -0.072 nan 8.370 nan 0.000 0.533 112 F N 2.471 122.394 119.950 -0.044 0.000 2.518 112 F HA 0.233 4.761 4.527 0.000 0.000 0.323 112 F C -0.691 175.071 175.800 -0.064 0.000 1.129 112 F CA -0.607 57.348 58.000 -0.075 0.000 0.920 112 F CB 1.577 40.503 39.000 -0.123 0.000 1.160 112 F HN -0.020 nan 8.300 nan 0.000 0.440 113 Q N 7.441 126.904 119.800 -0.562 0.000 2.462 113 Q HA 0.347 4.687 4.340 0.000 0.000 0.247 113 Q C -2.565 173.139 176.000 -0.494 0.000 1.044 113 Q CA -2.363 53.229 55.803 -0.350 0.000 0.803 113 Q CB 1.363 29.971 28.738 -0.217 0.000 1.190 113 Q HN 0.328 nan 8.270 nan 0.000 0.507 114 P HA 0.105 nan 4.420 nan 0.000 0.284 114 P C -0.118 177.224 177.300 0.069 0.000 1.343 114 P CA -0.237 62.870 63.100 0.011 0.000 0.826 114 P CB 0.666 32.592 31.700 0.376 0.000 0.956 115 D N 2.148 122.537 120.400 -0.019 0.000 2.346 115 D HA 0.195 4.835 4.640 0.000 0.000 0.206 115 D C 0.310 176.669 176.300 0.099 0.000 1.001 115 D CA 0.089 54.103 54.000 0.024 0.000 0.871 115 D CB 0.122 40.886 40.800 -0.060 0.000 0.943 115 D HN 0.266 nan 8.370 nan 0.000 0.518 116 A N -0.702 122.177 122.820 0.098 0.000 2.475 116 A HA 0.666 4.986 4.320 0.000 0.000 0.301 116 A C -1.375 176.284 177.584 0.124 0.000 1.059 116 A CA -0.823 51.279 52.037 0.108 0.000 0.710 116 A CB 1.952 21.023 19.000 0.120 0.000 1.288 116 A HN 0.335 nan 8.150 nan 0.000 0.408 117 C N 3.452 122.766 119.300 0.024 0.000 2.892 117 C HA 0.576 5.037 4.460 0.000 0.000 0.360 117 C C -1.028 173.854 174.990 -0.179 0.000 1.054 117 C CA -0.519 58.432 59.018 -0.112 0.000 1.326 117 C CB -0.789 26.905 27.740 -0.076 0.000 1.806 117 C HN 1.082 nan 8.230 nan 0.000 0.490 118 L N 6.626 127.740 121.223 -0.182 0.000 2.380 118 L HA 0.641 4.981 4.340 0.000 0.000 0.273 118 L C -0.387 176.385 176.870 -0.164 0.000 1.138 118 L CA 0.525 55.264 54.840 -0.168 0.000 0.832 118 L CB 0.628 42.602 42.059 -0.143 0.000 1.124 118 L HN 0.632 nan 8.230 nan 0.000 0.454 119 I N 5.087 125.594 120.570 -0.105 0.000 2.382 119 I HA 0.374 4.544 4.170 0.000 0.000 0.286 119 I C -0.560 175.642 176.117 0.141 0.000 1.002 119 I CA -0.624 60.678 61.300 0.003 0.000 1.135 119 I CB 1.312 39.328 38.000 0.027 0.000 1.288 119 I HN 0.600 nan 8.210 nan 0.000 0.448 120 N N 5.563 124.404 118.700 0.236 0.000 2.477 120 N HA 0.586 5.327 4.740 0.000 0.000 0.284 120 N C -0.709 175.064 175.510 0.438 0.000 1.182 120 N CA -0.751 52.464 53.050 0.275 0.000 0.949 120 N CB 1.550 40.148 38.487 0.185 0.000 1.204 120 N HN 0.506 nan 8.380 nan 0.000 0.526 121 R N 0.965 121.583 120.500 0.196 0.000 2.564 121 R HA 0.360 4.700 4.340 0.000 0.000 0.284 121 R C -1.700 174.477 176.300 -0.204 0.000 1.031 121 R CA -0.503 55.575 56.100 -0.038 0.000 0.904 121 R CB 0.704 30.814 30.300 -0.316 0.000 1.199 121 R HN 0.527 nan 8.270 nan 0.000 0.443 122 Y N 2.069 122.265 120.300 -0.172 0.000 2.326 122 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 122 Y C 0.370 176.184 175.900 -0.144 0.000 0.962 122 Y CA -0.486 57.549 58.100 -0.110 0.000 1.167 122 Y CB 2.166 40.584 38.460 -0.071 0.000 1.148 122 Y HN 0.715 nan 8.280 nan 0.000 0.463 123 A N 4.737 127.564 122.820 0.012 0.000 2.252 123 A HA 0.725 5.045 4.320 0.000 0.000 0.305 123 A C -2.642 174.966 177.584 0.040 0.000 1.097 123 A CA -2.033 50.002 52.037 -0.004 0.000 0.849 123 A CB 0.079 19.066 19.000 -0.021 0.000 1.142 123 A HN 0.489 nan 8.150 nan 0.000 0.499 124 P HA 0.240 nan 4.420 nan 0.000 0.262 124 P C 0.944 178.270 177.300 0.042 0.000 1.182 124 P CA 2.097 65.218 63.100 0.036 0.000 0.761 124 P CB 0.551 32.268 31.700 0.028 0.000 0.795 125 G N 1.987 110.817 108.800 0.051 0.000 2.258 125 G HA2 -0.205 3.756 3.960 0.000 0.000 0.233 125 G HA3 -0.205 3.756 3.960 0.000 0.000 0.233 125 G C 0.434 175.376 174.900 0.071 0.000 1.006 125 G CA -0.020 45.110 45.100 0.050 0.000 0.620 125 G HN 0.847 nan 8.290 nan 0.000 0.511 126 A N 0.782 123.663 122.820 0.102 0.000 2.477 126 A HA 0.604 4.924 4.320 0.000 0.000 0.246 126 A C 0.523 178.260 177.584 0.254 0.000 1.078 126 A CA 1.313 53.434 52.037 0.139 0.000 0.770 126 A CB 0.214 19.285 19.000 0.118 0.000 1.011 126 A HN 1.398 nan 8.150 nan 0.000 0.494 127 K N 1.052 121.570 120.400 0.197 0.000 2.444 127 K HA 0.783 5.103 4.320 0.000 0.000 0.252 127 K C -1.701 175.045 176.600 0.242 0.000 0.993 127 K CA -0.887 55.545 56.287 0.242 0.000 0.847 127 K CB 1.507 34.080 32.500 0.121 0.000 1.340 127 K HN 0.407 nan 8.250 nan 0.000 0.446 128 L N 1.842 123.239 121.223 0.291 0.000 2.353 128 L HA 0.301 4.641 4.340 0.000 0.000 0.270 128 L C -0.440 176.515 176.870 0.142 0.000 1.003 128 L CA -0.039 54.908 54.840 0.178 0.000 0.862 128 L CB 1.478 43.686 42.059 0.248 0.000 1.221 128 L HN 0.878 nan 8.230 nan 0.000 0.430 129 S N 4.220 119.964 115.700 0.073 0.000 2.554 129 S HA 0.098 4.568 4.470 0.000 0.000 0.290 129 S C 0.424 175.102 174.600 0.130 0.000 1.309 129 S CA -0.562 57.678 58.200 0.066 0.000 1.047 129 S CB 0.201 63.413 63.200 0.021 0.000 0.828 129 S HN 0.544 nan 8.310 nan 0.000 0.509 130 L N 6.581 127.862 121.223 0.097 0.000 2.706 130 L HA 0.035 4.375 4.340 0.000 0.000 0.282 130 L C 0.836 177.813 176.870 0.178 0.000 1.219 130 L CA 1.332 56.232 54.840 0.100 0.000 0.935 130 L CB -1.319 40.760 42.059 0.033 0.000 1.204 130 L HN 0.903 nan 8.230 nan 0.000 0.491 131 H N 3.269 122.279 119.070 -0.100 0.000 2.942 131 H HA 0.496 5.052 4.556 0.000 0.000 0.316 131 H C -1.379 173.601 175.328 -0.580 0.000 1.323 131 H CA -0.989 54.930 56.048 -0.214 0.000 1.144 131 H CB 2.052 31.688 29.762 -0.210 0.000 1.866 131 H HN 0.530 nan 8.280 nan 0.000 0.545 132 Q N 0.932 120.377 119.800 -0.591 0.000 2.290 132 Q HA 0.221 4.561 4.340 0.000 0.000 0.269 132 Q C -1.560 174.350 176.000 -0.149 0.000 1.016 132 Q CA -0.780 54.647 55.803 -0.627 0.000 0.754 132 Q CB 1.509 29.727 28.738 -0.867 0.000 1.247 132 Q HN 0.547 nan 8.270 nan 0.000 0.451 133 D N 3.646 124.114 120.400 0.114 0.000 2.429 133 D HA -0.000 4.640 4.640 0.000 0.000 0.253 133 D C 0.469 176.836 176.300 0.110 0.000 1.294 133 D CA 0.552 54.673 54.000 0.202 0.000 1.063 133 D CB 0.491 41.482 40.800 0.318 0.000 1.096 133 D HN 0.473 nan 8.370 nan 0.000 0.516 134 K N 0.100 120.553 120.400 0.087 0.000 2.438 134 K HA 0.140 4.460 4.320 0.000 0.000 0.206 134 K C 0.388 177.061 176.600 0.121 0.000 1.081 134 K CA -0.355 55.978 56.287 0.077 0.000 1.053 134 K CB 0.678 33.206 32.500 0.046 0.000 0.908 134 K HN -0.139 nan 8.250 nan 0.000 0.556 135 D N 1.958 122.471 120.400 0.187 0.000 2.363 135 D HA 0.005 4.645 4.640 0.000 0.000 0.226 135 D C -0.624 175.812 176.300 0.227 0.000 1.020 135 D CA 0.690 54.860 54.000 0.283 0.000 0.892 135 D CB 0.219 41.316 40.800 0.495 0.000 0.900 135 D HN 0.303 nan 8.370 nan 0.000 0.531 136 E N 0.136 120.399 120.200 0.105 0.000 2.197 136 E HA 0.176 4.526 4.350 0.000 0.000 0.281 136 E C -1.429 175.161 176.600 -0.017 0.000 0.995 136 E CA -1.646 54.746 56.400 -0.014 0.000 0.808 136 E CB 1.450 31.110 29.700 -0.067 0.000 1.093 136 E HN -0.033 nan 8.360 nan 0.000 0.394 137 P HA -0.024 nan 4.420 nan 0.000 0.231 137 P C -0.383 176.893 177.300 -0.040 0.000 1.168 137 P CA 0.667 63.751 63.100 -0.026 0.000 0.779 137 P CB 0.546 32.229 31.700 -0.029 0.000 0.844 138 D N 0.425 120.785 120.400 -0.067 0.000 2.434 138 D HA 0.184 4.824 4.640 0.000 0.000 0.275 138 D C 0.635 176.893 176.300 -0.070 0.000 1.172 138 D CA -0.451 53.507 54.000 -0.069 0.000 0.916 138 D CB 0.202 40.945 40.800 -0.094 0.000 1.041 138 D HN -0.033 nan 8.370 nan 0.000 0.501 139 L N 2.416 123.612 121.223 -0.044 0.000 2.762 139 L HA 0.134 4.474 4.340 0.000 0.000 0.250 139 L C 2.104 178.949 176.870 -0.041 0.000 1.160 139 L CA 0.222 55.037 54.840 -0.041 0.000 0.951 139 L CB -0.060 41.989 42.059 -0.018 0.000 1.148 139 L HN 0.107 nan 8.230 nan 0.000 0.424 140 R N -0.005 120.468 120.500 -0.045 0.000 2.265 140 R HA 0.224 4.564 4.340 0.000 0.000 0.194 140 R C 0.753 177.035 176.300 -0.030 0.000 0.931 140 R CA 0.157 56.244 56.100 -0.022 0.000 1.032 140 R CB 0.440 30.729 30.300 -0.018 0.000 0.980 140 R HN 0.278 nan 8.270 nan 0.000 0.497 141 A N 2.321 125.092 122.820 -0.081 0.000 2.309 141 A HA 0.482 4.802 4.320 0.000 0.000 0.298 141 A C -2.357 175.153 177.584 -0.123 0.000 1.165 141 A CA -1.710 50.276 52.037 -0.085 0.000 0.821 141 A CB 0.589 19.465 19.000 -0.207 0.000 1.102 141 A HN 0.069 nan 8.150 nan 0.000 0.500 142 P HA 0.356 nan 4.420 nan 0.000 0.289 142 P C -0.732 176.306 177.300 -0.437 0.000 1.299 142 P CA -0.209 62.550 63.100 -0.568 0.000 0.766 142 P CB 0.639 31.617 31.700 -1.204 0.000 1.226 143 I N 0.248 120.303 120.570 -0.859 0.000 2.389 143 I HA 0.224 4.394 4.170 0.000 0.000 0.288 143 I C -0.242 175.340 176.117 -0.891 0.000 0.999 143 I CA -0.866 59.876 61.300 -0.930 0.000 1.129 143 I CB 1.485 38.512 38.000 -1.621 0.000 1.288 143 I HN -0.018 nan 8.210 nan 0.000 0.444 144 V N 5.666 125.257 119.914 -0.538 0.000 2.313 144 V HA 0.307 4.427 4.120 0.000 0.000 0.278 144 V C 0.405 176.433 176.094 -0.110 0.000 1.017 144 V CA -0.438 61.639 62.300 -0.372 0.000 0.823 144 V CB 1.317 32.852 31.823 -0.479 0.000 1.010 144 V HN 0.874 nan 8.190 nan 0.000 0.443 145 S N 4.979 120.604 115.700 -0.125 0.000 2.449 145 S HA 0.791 5.261 4.470 0.000 0.000 0.310 145 S C -0.678 173.864 174.600 -0.097 0.000 1.096 145 S CA -0.639 57.512 58.200 -0.081 0.000 1.095 145 S CB 1.698 64.871 63.200 -0.047 0.000 1.007 145 S HN 0.337 nan 8.310 nan 0.000 0.474 146 V N 2.819 122.683 119.914 -0.083 0.000 2.713 146 V HA 0.640 4.760 4.120 0.000 0.000 0.307 146 V C 0.249 176.279 176.094 -0.106 0.000 1.052 146 V CA -0.725 61.521 62.300 -0.090 0.000 0.967 146 V CB 1.807 33.596 31.823 -0.056 0.000 1.019 146 V HN 0.975 nan 8.190 nan 0.000 0.459 147 S N 3.639 119.272 115.700 -0.112 0.000 2.473 147 S HA 0.794 5.264 4.470 0.000 0.000 0.307 147 S C -0.774 173.776 174.600 -0.083 0.000 1.094 147 S CA -0.478 57.664 58.200 -0.097 0.000 1.070 147 S CB 1.007 64.137 63.200 -0.116 0.000 1.019 147 S HN 0.515 nan 8.310 nan 0.000 0.480 148 L N 2.521 123.736 121.223 -0.013 0.000 2.410 148 L HA 0.744 5.084 4.340 0.000 0.000 0.270 148 L C 0.736 177.617 176.870 0.018 0.000 0.983 148 L CA -0.412 54.483 54.840 0.092 0.000 0.822 148 L CB 1.652 43.791 42.059 0.134 0.000 1.285 148 L HN 0.941 nan 8.230 nan 0.000 0.409 149 G N 2.298 111.025 108.800 -0.122 0.000 2.520 149 G HA2 -0.235 3.726 3.960 0.000 0.000 0.248 149 G HA3 -0.235 3.726 3.960 0.000 0.000 0.248 149 G C -0.568 174.014 174.900 -0.530 0.000 1.161 149 G CA -0.731 43.868 45.100 -0.835 0.000 0.946 149 G HN 0.383 nan 8.290 nan 0.000 0.565 150 L N 3.614 124.663 121.223 -0.291 0.000 2.559 150 L HA 0.336 4.676 4.340 0.000 0.000 0.282 150 L C -1.504 175.319 176.870 -0.078 0.000 1.232 150 L CA -0.055 54.715 54.840 -0.117 0.000 0.885 150 L CB 0.003 42.010 42.059 -0.086 0.000 1.131 150 L HN 0.363 nan 8.230 nan 0.000 0.498 151 P HA 0.201 nan 4.420 nan 0.000 0.265 151 P C -1.138 176.138 177.300 -0.039 0.000 1.193 151 P CA 0.100 63.196 63.100 -0.006 0.000 0.765 151 P CB 0.736 32.453 31.700 0.028 0.000 0.823 152 A N 3.548 126.338 122.820 -0.050 0.000 2.539 152 A HA 0.665 4.985 4.320 0.000 0.000 0.296 152 A C -1.186 176.387 177.584 -0.018 0.000 1.073 152 A CA -0.701 51.290 52.037 -0.076 0.000 0.700 152 A CB 1.093 19.986 19.000 -0.179 0.000 1.296 152 A HN 0.556 nan 8.150 nan 0.000 0.405 153 I N 1.876 122.444 120.570 -0.003 0.000 2.330 153 I HA 0.508 4.679 4.170 0.000 0.000 0.286 153 I C -1.269 174.902 176.117 0.090 0.000 1.025 153 I CA -0.669 60.654 61.300 0.038 0.000 1.197 153 I CB 0.132 38.142 38.000 0.017 0.000 1.358 153 I HN 0.574 nan 8.210 nan 0.000 0.467 154 F N 8.266 128.192 119.950 -0.040 0.000 2.404 154 F HA 0.427 4.954 4.527 0.000 0.000 0.345 154 F C -0.220 175.586 175.800 0.010 0.000 1.110 154 F CA -0.304 57.687 58.000 -0.017 0.000 1.130 154 F CB 0.910 39.890 39.000 -0.034 0.000 1.129 154 F HN 0.497 nan 8.300 nan 0.000 0.500 155 Q N 5.158 124.589 119.800 -0.614 0.000 2.266 155 Q HA 0.466 4.807 4.340 0.000 0.000 0.261 155 Q C -2.009 173.532 176.000 -0.764 0.000 0.985 155 Q CA -0.784 54.711 55.803 -0.513 0.000 0.873 155 Q CB 2.686 31.266 28.738 -0.263 0.000 1.306 155 Q HN 0.698 nan 8.270 nan 0.000 0.447 156 F N 0.843 120.439 119.950 -0.591 0.000 2.539 156 F HA 0.575 5.102 4.527 0.000 0.000 0.328 156 F C -0.041 175.593 175.800 -0.278 0.000 1.148 156 F CA -0.336 57.383 58.000 -0.468 0.000 0.940 156 F CB 1.790 40.576 39.000 -0.357 0.000 1.194 156 F HN 0.808 nan 8.300 nan 0.000 0.438 157 G N 2.371 110.855 108.800 -0.526 0.000 3.365 157 G HA2 0.643 4.603 3.960 0.000 0.000 0.185 157 G HA3 0.643 4.603 3.960 0.000 0.000 0.185 157 G C -0.072 174.418 174.900 -0.683 0.000 1.565 157 G CA -0.009 44.833 45.100 -0.430 0.000 0.984 157 G HN 0.966 nan 8.290 nan 0.000 0.604 158 G N -1.948 106.468 108.800 -0.640 0.000 3.058 158 G HA2 0.422 4.382 3.960 0.000 0.000 0.282 158 G HA3 0.422 4.382 3.960 0.000 0.000 0.282 158 G C 0.370 175.037 174.900 -0.388 0.000 1.248 158 G CA -0.439 44.020 45.100 -1.068 0.000 0.822 158 G HN 0.376 nan 8.290 nan 0.000 0.579 159 L N 0.354 121.493 121.223 -0.139 0.000 2.156 159 L HA 0.248 4.589 4.340 0.000 0.000 0.208 159 L C 2.034 179.052 176.870 0.246 0.000 1.095 159 L CA 1.528 56.504 54.840 0.226 0.000 0.770 159 L CB -0.324 41.884 42.059 0.249 0.000 0.914 159 L HN 0.602 nan 8.230 nan 0.000 0.439 160 K N 0.115 120.563 120.400 0.079 0.000 2.118 160 K HA 0.320 4.640 4.320 0.000 0.000 0.254 160 K C 0.964 177.366 176.600 -0.330 0.000 0.961 160 K CA -0.416 55.870 56.287 -0.003 0.000 0.876 160 K CB 0.442 32.912 32.500 -0.051 0.000 1.077 160 K HN 0.238 nan 8.250 nan 0.000 0.440 161 R N 0.266 120.361 120.500 -0.676 0.000 2.193 161 R HA -0.165 4.175 4.340 0.000 0.000 0.229 161 R C 0.991 176.972 176.300 -0.531 0.000 1.110 161 R CA 1.876 57.323 56.100 -1.087 0.000 0.988 161 R CB -0.301 29.475 30.300 -0.873 0.000 0.871 161 R HN 0.793 nan 8.270 nan 0.000 0.458 162 N N 0.959 119.463 118.700 -0.327 0.000 2.446 162 N HA -0.066 4.675 4.740 0.000 0.000 0.179 162 N C -0.583 174.809 175.510 -0.196 0.000 1.054 162 N CA 0.309 53.229 53.050 -0.217 0.000 0.905 162 N CB -0.125 38.273 38.487 -0.147 0.000 0.973 162 N HN 0.193 nan 8.380 nan 0.000 0.448 163 D N 1.968 122.235 120.400 -0.222 0.000 2.493 163 D HA 0.105 4.745 4.640 0.000 0.000 0.240 163 D C -2.165 174.012 176.300 -0.205 0.000 1.142 163 D CA -0.744 53.133 54.000 -0.206 0.000 0.872 163 D CB 0.314 40.964 40.800 -0.251 0.000 1.173 163 D HN 0.182 nan 8.370 nan 0.000 0.467 164 P HA -0.083 nan 4.420 nan 0.000 0.261 164 P C -0.502 176.706 177.300 -0.153 0.000 1.165 164 P CA 0.423 63.442 63.100 -0.135 0.000 0.759 164 P CB 0.431 32.069 31.700 -0.103 0.000 0.772 165 L N 3.188 124.329 121.223 -0.137 0.000 2.421 165 L HA 0.390 4.730 4.340 0.000 0.000 0.263 165 L C 0.916 177.729 176.870 -0.096 0.000 1.122 165 L CA -0.332 54.424 54.840 -0.139 0.000 0.804 165 L CB 0.713 42.690 42.059 -0.137 0.000 1.150 165 L HN 0.272 nan 8.230 nan 0.000 0.457 166 K N 1.791 122.141 120.400 -0.083 0.000 2.559 166 K HA 0.383 4.703 4.320 0.000 0.000 0.249 166 K C -0.930 175.633 176.600 -0.061 0.000 0.958 166 K CA -0.763 55.498 56.287 -0.044 0.000 0.901 166 K CB 1.007 33.510 32.500 0.005 0.000 1.124 166 K HN 0.327 nan 8.250 nan 0.000 0.437 167 R N 2.992 123.462 120.500 -0.050 0.000 2.316 167 R HA 0.289 4.629 4.340 0.000 0.000 0.314 167 R C -0.757 175.537 176.300 -0.009 0.000 1.069 167 R CA -0.069 56.007 56.100 -0.041 0.000 0.959 167 R CB 0.422 30.705 30.300 -0.028 0.000 0.987 167 R HN 0.343 nan 8.270 nan 0.000 0.446 168 L N 4.349 125.580 121.223 0.014 0.000 2.409 168 L HA 0.364 4.704 4.340 0.000 0.000 0.272 168 L C -0.879 176.031 176.870 0.067 0.000 0.980 168 L CA -0.899 53.970 54.840 0.048 0.000 0.826 168 L CB 1.587 43.690 42.059 0.073 0.000 1.268 168 L HN 0.530 nan 8.230 nan 0.000 0.407 169 L N 4.706 125.957 121.223 0.047 0.000 2.385 169 L HA 0.263 4.604 4.340 0.000 0.000 0.281 169 L C -0.387 176.504 176.870 0.035 0.000 1.106 169 L CA 0.339 55.204 54.840 0.042 0.000 0.856 169 L CB 0.160 42.243 42.059 0.041 0.000 1.186 169 L HN 0.439 nan 8.230 nan 0.000 0.453 170 L N 5.697 126.936 121.223 0.025 0.000 2.305 170 L HA 0.421 4.761 4.340 0.000 0.000 0.281 170 L C 0.192 177.058 176.870 -0.008 0.000 1.085 170 L CA -0.277 54.556 54.840 -0.013 0.000 0.813 170 L CB 0.951 42.979 42.059 -0.050 0.000 1.157 170 L HN 0.644 nan 8.230 nan 0.000 0.436 171 E N 0.294 120.494 120.200 -0.000 0.000 2.320 171 E HA 0.192 4.542 4.350 0.000 0.000 0.264 171 E C -1.034 175.601 176.600 0.058 0.000 0.923 171 E CA -1.102 55.328 56.400 0.051 0.000 0.796 171 E CB 1.806 31.563 29.700 0.095 0.000 1.262 171 E HN 0.446 nan 8.360 nan 0.000 0.428 172 H N 0.017 119.097 119.070 0.017 0.000 3.237 172 H HA 0.054 4.610 4.556 0.001 0.000 0.270 172 H C 0.875 176.267 175.328 0.107 0.000 0.900 172 H CA 1.899 57.945 56.048 -0.004 0.000 1.415 172 H CB -0.366 29.389 29.762 -0.012 0.000 1.484 172 H HN 0.740 nan 8.280 nan 0.000 0.540 173 G N 3.844 112.424 108.800 -0.367 0.000 2.184 173 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 173 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 173 G C -0.352 174.483 174.900 -0.109 0.000 0.995 173 G CA -0.044 44.904 45.100 -0.253 0.000 0.651 173 G HN 0.674 nan 8.290 nan 0.000 0.511 174 D N 0.582 120.912 120.400 -0.117 0.000 2.308 174 D HA 0.517 5.157 4.640 0.000 0.000 0.251 174 D C 0.288 176.506 176.300 -0.136 0.000 1.127 174 D CA 0.094 54.013 54.000 -0.135 0.000 0.876 174 D CB 1.947 42.663 40.800 -0.139 0.000 1.176 174 D HN 0.153 nan 8.370 nan 0.000 0.446 175 V N 2.818 122.642 119.914 -0.149 0.000 2.417 175 V HA 0.313 4.434 4.120 0.000 0.000 0.291 175 V C 0.031 176.001 176.094 -0.206 0.000 1.024 175 V CA -0.823 61.367 62.300 -0.183 0.000 0.861 175 V CB 2.002 33.677 31.823 -0.247 0.000 0.985 175 V HN 0.235 nan 8.190 nan 0.000 0.436 176 V N 5.815 125.626 119.914 -0.172 0.000 2.357 176 V HA 0.473 4.593 4.120 0.000 0.000 0.284 176 V C -0.204 175.899 176.094 0.015 0.000 1.018 176 V CA -0.518 61.722 62.300 -0.100 0.000 0.841 176 V CB 1.701 33.427 31.823 -0.162 0.000 0.991 176 V HN 0.611 nan 8.190 nan 0.000 0.437 177 V N 5.316 125.217 119.914 -0.021 0.000 2.417 177 V HA 0.667 4.788 4.120 0.000 0.000 0.291 177 V C -0.664 175.509 176.094 0.131 0.000 1.024 177 V CA -0.570 61.675 62.300 -0.091 0.000 0.861 177 V CB 1.446 33.146 31.823 -0.205 0.000 0.985 177 V HN 1.048 nan 8.190 nan 0.000 0.436 178 W N 3.393 124.579 121.300 -0.190 0.000 3.256 178 W HA 0.915 5.575 4.660 0.000 0.000 0.324 178 W C -0.196 176.203 176.519 -0.200 0.000 1.196 178 W CA -0.080 57.211 57.345 -0.089 0.000 1.206 178 W CB 1.335 30.842 29.460 0.079 0.000 1.385 178 W HN 0.868 nan 8.180 nan 0.000 0.522 179 G N 0.545 109.341 108.800 -0.008 0.000 2.791 179 G HA2 0.579 4.539 3.960 0.000 0.000 0.158 179 G HA3 0.579 4.539 3.960 0.000 0.000 0.158 179 G C 0.562 175.525 174.900 0.104 0.000 1.193 179 G CA 0.120 45.143 45.100 -0.128 0.000 1.032 179 G HN 1.862 nan 8.290 nan 0.000 0.557 180 G N 0.240 109.145 108.800 0.174 0.000 2.690 180 G HA2 -0.368 3.592 3.960 0.000 0.000 0.334 180 G HA3 -0.368 3.592 3.960 0.000 0.000 0.334 180 G C 1.068 175.977 174.900 0.015 0.000 1.250 180 G CA 1.498 46.677 45.100 0.131 0.000 0.994 180 G HN 0.842 nan 8.290 nan 0.000 0.549 181 E N 0.731 120.919 120.200 -0.020 0.000 2.158 181 E HA 0.054 4.404 4.350 0.000 0.000 0.191 181 E C 2.888 179.218 176.600 -0.450 0.000 0.982 181 E CA 1.147 57.483 56.400 -0.106 0.000 0.823 181 E CB -0.106 29.588 29.700 -0.009 0.000 0.766 181 E HN 0.560 nan 8.360 nan 0.000 0.468 182 S N 0.947 116.334 115.700 -0.523 0.000 2.515 182 S HA -0.092 4.378 4.470 0.000 0.000 0.231 182 S C 1.805 176.128 174.600 -0.462 0.000 0.987 182 S CA 0.435 57.975 58.200 -1.100 0.000 0.936 182 S CB -0.012 63.118 63.200 -0.116 0.000 0.766 182 S HN 0.005 nan 8.310 nan 0.000 0.528 183 R N 1.591 122.004 120.500 -0.144 0.000 2.153 183 R HA 0.004 4.344 4.340 0.000 0.000 0.252 183 R C 1.127 177.497 176.300 0.117 0.000 1.158 183 R CA 1.668 57.781 56.100 0.021 0.000 0.975 183 R CB -1.034 29.237 30.300 -0.048 0.000 0.871 183 R HN 0.580 nan 8.270 nan 0.000 0.450 184 L N -0.045 121.201 121.223 0.037 0.000 3.017 184 L HA 0.338 4.678 4.340 0.000 0.000 0.255 184 L C -0.279 176.698 176.870 0.179 0.000 1.247 184 L CA -0.592 54.313 54.840 0.109 0.000 1.038 184 L CB 0.110 42.205 42.059 0.060 0.000 1.380 184 L HN -0.008 nan 8.230 nan 0.000 0.548 185 F N -0.653 119.295 119.950 -0.003 0.000 2.459 185 F HA 0.117 4.644 4.527 0.000 0.000 0.346 185 F C 0.625 176.275 175.800 -0.251 0.000 1.128 185 F CA -0.834 57.029 58.000 -0.228 0.000 1.268 185 F CB 0.553 39.201 39.000 -0.586 0.000 1.161 185 F HN -0.070 nan 8.300 nan 0.000 0.583 186 Y N 2.492 122.688 120.300 -0.173 0.000 2.497 186 Y HA 0.107 4.657 4.550 0.000 0.000 0.334 186 Y C 0.655 176.306 175.900 -0.416 0.000 1.199 186 Y CA 0.248 58.157 58.100 -0.319 0.000 1.425 186 Y CB 0.297 38.583 38.460 -0.291 0.000 1.291 186 Y HN 0.394 nan 8.280 nan 0.000 0.562 187 H N 0.036 118.910 119.070 -0.327 0.000 3.003 187 H HA 0.768 5.324 4.556 0.000 0.000 0.327 187 H C -0.818 174.401 175.328 -0.181 0.000 1.353 187 H CA -1.016 54.795 56.048 -0.396 0.000 1.142 187 H CB 1.401 30.955 29.762 -0.348 0.000 1.864 187 H HN 0.819 nan 8.280 nan 0.000 0.529 188 G N 0.157 108.967 108.800 0.016 0.000 2.349 188 G HA2 0.398 4.358 3.960 0.000 0.000 0.294 188 G HA3 0.398 4.358 3.960 0.000 0.000 0.294 188 G C -1.983 173.061 174.900 0.240 0.000 1.380 188 G CA -0.767 44.476 45.100 0.240 0.000 0.811 188 G HN 0.451 nan 8.290 nan 0.000 0.519 189 I N 0.927 121.646 120.570 0.247 0.000 2.436 189 I HA 0.355 4.525 4.170 0.000 0.000 0.289 189 I C 0.286 176.467 176.117 0.107 0.000 1.010 189 I CA -0.552 60.849 61.300 0.168 0.000 1.098 189 I CB 1.381 39.439 38.000 0.097 0.000 1.266 189 I HN 0.573 nan 8.210 nan 0.000 0.434 190 Q N 6.264 126.096 119.800 0.052 0.000 2.394 190 Q HA 0.218 4.558 4.340 0.000 0.000 0.248 190 Q C -2.163 173.865 176.000 0.047 0.000 0.992 190 Q CA -1.319 54.507 55.803 0.038 0.000 0.888 190 Q CB 0.443 29.190 28.738 0.014 0.000 1.257 190 Q HN 0.301 nan 8.270 nan 0.000 0.462 191 P HA -0.128 nan 4.420 nan 0.000 0.256 191 P C -0.776 176.552 177.300 0.047 0.000 1.173 191 P CA 0.389 63.529 63.100 0.065 0.000 0.768 191 P CB 0.175 31.903 31.700 0.047 0.000 0.758 192 L N 3.032 124.291 121.223 0.060 0.000 2.540 192 L HA 0.237 4.577 4.340 0.000 0.000 0.276 192 L C 0.751 177.639 176.870 0.030 0.000 1.212 192 L CA 0.563 55.419 54.840 0.027 0.000 0.893 192 L CB -0.072 42.010 42.059 0.038 0.000 1.138 192 L HN 0.262 nan 8.230 nan 0.000 0.491 193 K N 5.032 125.444 120.400 0.020 0.000 2.521 193 K HA 0.727 5.047 4.320 0.000 0.000 0.248 193 K C 0.200 176.816 176.600 0.026 0.000 0.978 193 K CA 0.057 56.358 56.287 0.024 0.000 0.947 193 K CB 0.722 33.235 32.500 0.021 0.000 1.165 193 K HN 1.444 nan 8.250 nan 0.000 0.445 194 A N 0.575 123.414 122.820 0.031 0.000 6.484 194 A HA 0.404 4.724 4.320 0.000 0.000 0.261 194 A C 1.152 178.765 177.584 0.049 0.000 2.084 194 A CA 0.942 53.003 52.037 0.040 0.000 0.721 194 A CB -1.704 17.320 19.000 0.040 0.000 1.059 194 A HN 3.047 nan 8.150 nan 0.000 0.382 195 G N -3.442 105.403 108.800 0.074 0.000 2.640 195 G HA2 0.542 4.502 3.960 0.000 0.000 0.686 195 G HA3 0.542 4.502 3.960 0.000 0.000 0.686 195 G C -0.706 174.291 174.900 0.161 0.000 1.229 195 G CA 0.100 45.262 45.100 0.104 0.000 0.796 195 G HN 2.354 nan 8.290 nan 0.000 0.654 196 F N 3.023 122.994 119.950 0.035 0.000 2.470 196 F HA 0.868 5.395 4.527 0.001 0.000 0.329 196 F C 0.017 175.865 175.800 0.081 0.000 1.072 196 F CA -0.779 57.245 58.000 0.038 0.000 0.989 196 F CB 1.874 40.881 39.000 0.011 0.000 1.193 196 F HN 0.750 nan 8.300 nan 0.000 0.481 197 H N 5.040 123.352 119.070 -1.262 0.000 2.806 197 H HA 0.296 4.853 4.556 0.001 0.000 0.367 197 H C -2.319 172.201 175.328 -1.347 0.000 1.136 197 H CA -1.852 53.570 56.048 -1.043 0.000 1.178 197 H CB 2.811 32.265 29.762 -0.514 0.000 1.718 197 H HN 0.310 nan 8.280 nan 0.000 0.540 198 P HA -0.146 nan 4.420 nan 0.000 0.220 198 P C 0.995 178.158 177.300 -0.228 0.000 1.144 198 P CA 1.004 63.814 63.100 -0.483 0.000 0.800 198 P CB 0.549 31.998 31.700 -0.418 0.000 0.772 199 L N -2.506 118.668 121.223 -0.082 0.000 2.586 199 L HA 0.125 4.466 4.340 0.000 0.000 0.204 199 L C 1.965 178.861 176.870 0.043 0.000 1.053 199 L CA 1.918 56.771 54.840 0.022 0.000 0.856 199 L CB -1.832 40.247 42.059 0.033 0.000 1.192 199 L HN 0.050 nan 8.230 nan 0.000 0.484 200 T N -3.470 111.094 114.554 0.017 0.000 3.060 200 T HA 0.252 4.602 4.350 0.000 0.000 0.249 200 T C 1.435 176.098 174.700 -0.062 0.000 1.079 200 T CA 0.347 62.452 62.100 0.008 0.000 1.013 200 T CB 0.528 69.344 68.868 -0.087 0.000 0.975 200 T HN 0.020 nan 8.240 nan 0.000 0.518 201 I N 2.289 122.763 120.570 -0.160 0.000 4.817 201 I HA -0.399 3.771 4.170 0.000 0.000 0.041 201 I C 1.286 177.392 176.117 -0.019 0.000 0.632 201 I CA 2.450 63.674 61.300 -0.127 0.000 0.510 201 I CB -1.099 36.985 38.000 0.140 0.000 0.512 201 I HN 0.596 nan 8.210 nan 0.000 0.153 202 D N 0.009 120.414 120.400 0.010 0.000 2.500 202 D HA 0.238 4.878 4.640 0.000 0.000 0.217 202 D C 0.484 176.753 176.300 -0.052 0.000 1.159 202 D CA 0.643 54.659 54.000 0.026 0.000 0.828 202 D CB 0.200 41.030 40.800 0.051 0.000 1.039 202 D HN 0.667 nan 8.370 nan 0.000 0.512 203 C N -0.109 119.106 119.300 -0.141 0.000 3.028 203 C HA 0.845 5.305 4.460 0.000 0.000 0.338 203 C C -0.458 174.365 174.990 -0.279 0.000 1.366 203 C CA -1.036 57.844 59.018 -0.230 0.000 1.610 203 C CB 2.236 29.740 27.740 -0.392 0.000 2.063 203 C HN 0.179 nan 8.230 nan 0.000 0.463 204 R N 0.630 120.965 120.500 -0.276 0.000 2.513 204 R HA 0.562 4.903 4.340 0.000 0.000 0.301 204 R C -1.925 174.246 176.300 -0.214 0.000 0.968 204 R CA -0.301 55.664 56.100 -0.225 0.000 0.872 204 R CB 1.119 31.329 30.300 -0.150 0.000 1.177 204 R HN 0.874 nan 8.270 nan 0.000 0.444 205 Y N 2.154 122.472 120.300 0.030 0.000 2.352 205 Y HA 0.320 4.870 4.550 -0.000 0.000 0.326 205 Y C 0.365 176.298 175.900 0.055 0.000 1.166 205 Y CA -0.462 57.687 58.100 0.081 0.000 1.182 205 Y CB 1.655 40.158 38.460 0.073 0.000 1.216 205 Y HN 0.661 nan 8.280 nan 0.000 0.474 206 N N 1.961 120.817 118.700 0.260 0.000 2.336 206 N HA 0.462 5.202 4.740 0.000 0.000 0.290 206 N C -2.271 173.238 175.510 -0.001 0.000 1.058 206 N CA -0.608 52.498 53.050 0.094 0.000 0.865 206 N CB 1.121 39.674 38.487 0.110 0.000 1.581 206 N HN 0.593 nan 8.380 nan 0.000 0.480 207 L N 2.430 123.551 121.223 -0.170 0.000 2.295 207 L HA 0.474 4.814 4.340 0.000 0.000 0.281 207 L C -0.389 176.185 176.870 -0.494 0.000 1.018 207 L CA -0.836 53.751 54.840 -0.421 0.000 0.841 207 L CB 1.438 43.058 42.059 -0.731 0.000 1.218 207 L HN 0.510 nan 8.230 nan 0.000 0.424 208 T N 2.957 117.274 114.554 -0.395 0.000 2.727 208 T HA 0.471 4.821 4.350 0.000 0.000 0.298 208 T C -0.271 174.207 174.700 -0.370 0.000 0.942 208 T CA -0.058 61.871 62.100 -0.285 0.000 0.997 208 T CB 0.031 68.819 68.868 -0.133 0.000 0.917 208 T HN 0.100 nan 8.240 nan 0.000 0.487 209 F N 4.375 124.265 119.950 -0.100 0.000 2.410 209 F HA 0.571 5.098 4.527 0.000 0.000 0.349 209 F C 1.081 176.899 175.800 0.030 0.000 1.117 209 F CA -0.921 57.074 58.000 -0.007 0.000 1.104 209 F CB 1.030 40.020 39.000 -0.018 0.000 1.122 209 F HN 0.397 nan 8.300 nan 0.000 0.483 210 R N 2.644 123.296 120.500 0.254 0.000 2.563 210 R HA 0.248 4.588 4.340 0.000 0.000 0.262 210 R C -1.593 174.697 176.300 -0.017 0.000 1.128 210 R CA -0.986 55.202 56.100 0.146 0.000 0.969 210 R CB 1.417 31.715 30.300 -0.003 0.000 1.251 210 R HN 0.673 nan 8.270 nan 0.000 0.442 211 Q N 2.415 122.104 119.800 -0.186 0.000 2.281 211 Q HA 0.350 4.691 4.340 0.000 0.000 0.267 211 Q C -0.958 174.874 176.000 -0.280 0.000 1.053 211 Q CA 0.150 55.773 55.803 -0.300 0.000 0.905 211 Q CB 1.015 29.484 28.738 -0.448 0.000 1.195 211 Q HN 0.712 nan 8.270 nan 0.000 0.398 212 A N 4.165 126.770 122.820 -0.359 0.000 2.978 212 A HA 0.697 5.018 4.320 0.000 0.000 0.341 212 A C -0.096 177.272 177.584 -0.360 0.000 1.105 212 A CA 0.238 51.968 52.037 -0.513 0.000 0.819 212 A CB 0.462 18.692 19.000 -1.283 0.000 1.080 212 A HN 0.935 nan 8.150 nan 0.000 0.476 213 G N 0.442 109.112 108.800 -0.217 0.000 2.368 213 G HA2 0.438 4.398 3.960 0.000 0.000 0.269 213 G HA3 0.438 4.398 3.960 0.000 0.000 0.269 213 G C -1.648 173.177 174.900 -0.126 0.000 1.291 213 G CA -0.454 44.564 45.100 -0.136 0.000 0.903 213 G HN 0.525 nan 8.290 nan 0.000 0.483 214 K N 0.000 120.335 120.400 -0.108 0.000 2.780 214 K HA 0.000 4.320 4.320 0.000 0.000 0.191 214 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 214 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543