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 1cf8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPTI MSVSPGEKVT LTcSASSVSS NYVYWYQQKP GSSPKVWIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAASYFcLQ WSSFPYTFGG DATA SEQUENCE GTKLELKRAD VAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 2 I N 0.921 121.489 120.570 -0.004 0.000 2.696 2 I HA 0.183 4.348 4.170 -0.009 0.000 0.284 2 I C 0.558 176.678 176.117 0.006 0.000 1.129 2 I CA -0.306 61.000 61.300 0.010 0.000 1.410 2 I CB 1.313 39.323 38.000 0.018 0.000 1.399 2 I HN -0.138 nan 8.210 nan 0.000 0.579 3 V N 7.182 127.106 119.914 0.017 0.000 2.439 3 V HA 0.347 4.462 4.120 -0.009 0.000 0.282 3 V C 0.018 176.131 176.094 0.031 0.000 1.039 3 V CA -0.653 61.661 62.300 0.022 0.000 0.913 3 V CB 1.203 33.041 31.823 0.026 0.000 0.983 3 V HN 0.384 nan 8.190 nan 0.000 0.460 4 L N 4.570 125.813 121.223 0.034 0.000 2.307 4 L HA 0.564 4.898 4.340 -0.009 0.000 0.284 4 L C 0.110 177.014 176.870 0.058 0.000 1.023 4 L CA -0.162 54.700 54.840 0.038 0.000 0.810 4 L CB 1.857 43.924 42.059 0.013 0.000 1.231 4 L HN 0.530 nan 8.230 nan 0.000 0.423 5 T N 2.633 117.226 114.554 0.066 0.000 2.786 5 T HA 0.369 4.713 4.350 -0.009 0.000 0.283 5 T C -0.460 174.295 174.700 0.092 0.000 0.992 5 T CA -0.570 61.574 62.100 0.074 0.000 0.954 5 T CB 1.257 70.165 68.868 0.067 0.000 0.934 5 T HN 0.473 nan 8.240 nan 0.000 0.440 6 Q N 1.975 121.833 119.800 0.096 0.000 2.282 6 Q HA 0.672 5.007 4.340 -0.009 0.000 0.260 6 Q C -0.480 175.582 176.000 0.103 0.000 0.964 6 Q CA -0.807 55.069 55.803 0.121 0.000 0.880 6 Q CB 1.815 30.630 28.738 0.129 0.000 1.286 6 Q HN 0.775 nan 8.270 nan 0.000 0.445 7 S N 1.409 117.177 115.700 0.115 0.000 2.536 7 S HA 0.692 5.157 4.470 -0.009 0.000 0.271 7 S C -2.796 171.856 174.600 0.088 0.000 1.134 7 S CA -1.327 56.925 58.200 0.086 0.000 0.897 7 S CB 2.083 65.326 63.200 0.072 0.000 1.094 7 S HN 0.346 nan 8.310 nan 0.000 0.473 8 P HA 0.276 nan 4.420 nan 0.000 0.276 8 P C 0.976 178.305 177.300 0.049 0.000 1.261 8 P CA -0.318 62.811 63.100 0.048 0.000 0.800 8 P CB 0.714 32.435 31.700 0.035 0.000 1.066 9 T N -2.030 112.546 114.554 0.036 0.000 2.978 9 T HA 0.089 4.433 4.350 -0.009 0.000 0.262 9 T C 0.875 175.586 174.700 0.018 0.000 1.063 9 T CA 0.659 62.776 62.100 0.028 0.000 1.140 9 T CB -0.276 68.606 68.868 0.023 0.000 0.886 9 T HN 0.324 nan 8.240 nan 0.000 0.470 10 I N 0.382 120.962 120.570 0.017 0.000 2.686 10 I HA 0.768 4.932 4.170 -0.009 0.000 0.295 10 I C -1.433 174.698 176.117 0.023 0.000 1.114 10 I CA -1.864 59.446 61.300 0.016 0.000 1.038 10 I CB 2.248 40.247 38.000 -0.001 0.000 1.238 10 I HN 0.428 nan 8.210 nan 0.000 0.420 11 M N 5.363 124.984 119.600 0.035 0.000 2.373 11 M HA 0.525 4.999 4.480 -0.009 0.000 0.290 11 M C -1.839 174.494 176.300 0.055 0.000 1.143 11 M CA 0.012 55.334 55.300 0.037 0.000 0.949 11 M CB 2.025 34.642 32.600 0.028 0.000 1.756 11 M HN 0.472 nan 8.290 nan 0.000 0.494 12 S N 2.783 118.522 115.700 0.065 0.000 2.480 12 S HA 0.790 5.254 4.470 -0.009 0.000 0.286 12 S C -1.033 173.608 174.600 0.068 0.000 1.180 12 S CA -0.646 57.612 58.200 0.097 0.000 1.075 12 S CB 1.377 64.664 63.200 0.144 0.000 0.996 12 S HN 0.524 nan 8.310 nan 0.000 0.487 13 V N 2.918 122.865 119.914 0.056 0.000 2.604 13 V HA 0.433 4.548 4.120 -0.009 0.000 0.305 13 V C 0.126 176.229 176.094 0.014 0.000 1.043 13 V CA -0.846 61.468 62.300 0.023 0.000 0.888 13 V CB 2.094 33.914 31.823 -0.005 0.000 0.995 13 V HN 0.852 nan 8.190 nan 0.000 0.429 14 S N 5.137 120.840 115.700 0.005 0.000 2.592 14 S HA 0.353 4.817 4.470 -0.009 0.000 0.271 14 S C -2.445 172.140 174.600 -0.026 0.000 1.326 14 S CA -0.716 57.480 58.200 -0.008 0.000 1.024 14 S CB 0.782 63.980 63.200 -0.003 0.000 0.921 14 S HN 0.593 nan 8.310 nan 0.000 0.527 15 P HA 0.217 nan 4.420 nan 0.000 0.267 15 P C 0.902 178.177 177.300 -0.040 0.000 1.205 15 P CA 0.854 63.929 63.100 -0.041 0.000 0.765 15 P CB 0.307 31.981 31.700 -0.044 0.000 0.828 16 G N 1.653 110.423 108.800 -0.049 0.000 2.195 16 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.246 16 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.246 16 G C 0.248 175.114 174.900 -0.056 0.000 0.984 16 G CA -0.153 44.916 45.100 -0.052 0.000 0.633 16 G HN 0.614 nan 8.290 nan 0.000 0.525 17 E N 0.865 121.033 120.200 -0.052 0.000 2.366 17 E HA 0.408 4.752 4.350 -0.009 0.000 0.266 17 E C 0.267 176.825 176.600 -0.071 0.000 1.051 17 E CA -0.506 55.864 56.400 -0.050 0.000 0.884 17 E CB 0.388 30.066 29.700 -0.036 0.000 1.006 17 E HN 0.301 nan 8.360 nan 0.000 0.417 18 K N 3.712 124.071 120.400 -0.069 0.000 2.276 18 K HA 0.243 4.557 4.320 -0.009 0.000 0.285 18 K C -1.234 175.318 176.600 -0.080 0.000 1.062 18 K CA -0.487 55.748 56.287 -0.086 0.000 0.918 18 K CB 1.233 33.689 32.500 -0.073 0.000 1.055 18 K HN 0.280 nan 8.250 nan 0.000 0.477 19 V N 3.804 123.655 119.914 -0.104 0.000 2.680 19 V HA 0.496 4.610 4.120 -0.009 0.000 0.309 19 V C -1.232 174.797 176.094 -0.108 0.000 1.052 19 V CA -0.266 61.979 62.300 -0.092 0.000 0.908 19 V CB 2.301 34.069 31.823 -0.091 0.000 1.001 19 V HN 0.908 nan 8.190 nan 0.000 0.431 20 T N 7.874 122.383 114.554 -0.075 0.000 2.812 20 T HA 0.578 4.922 4.350 -0.009 0.000 0.282 20 T C -0.522 174.154 174.700 -0.040 0.000 0.990 20 T CA -0.285 61.773 62.100 -0.071 0.000 0.960 20 T CB 0.990 69.835 68.868 -0.038 0.000 0.948 20 T HN 0.566 nan 8.240 nan 0.000 0.438 21 L N 2.552 123.738 121.223 -0.060 0.000 2.343 21 L HA 0.685 5.020 4.340 -0.009 0.000 0.275 21 L C 0.411 177.383 176.870 0.169 0.000 1.056 21 L CA -0.827 54.038 54.840 0.041 0.000 0.804 21 L CB 1.469 43.535 42.059 0.012 0.000 1.203 21 L HN 0.542 nan 8.230 nan 0.000 0.440 22 T N 0.127 114.841 114.554 0.266 0.000 2.916 22 T HA 0.380 4.724 4.350 -0.009 0.000 0.292 22 T C -1.129 173.799 174.700 0.381 0.000 1.055 22 T CA -0.415 61.876 62.100 0.319 0.000 1.009 22 T CB 2.011 70.991 68.868 0.187 0.000 1.118 22 T HN 0.681 nan 8.240 nan 0.000 0.497 23 c N 2.804 121.624 118.600 0.366 0.000 2.660 23 c HA 0.628 5.193 4.570 -0.009 0.000 0.336 23 c C -0.258 173.960 174.090 0.212 0.000 1.058 23 c CA -0.490 55.972 56.329 0.222 0.000 1.368 23 c CB -0.982 41.558 42.510 0.051 0.000 1.884 23 c HN 0.864 nan 8.230 nan 0.000 0.454 24 S N 3.631 119.425 115.700 0.156 0.000 2.499 24 S HA 0.749 5.214 4.470 -0.009 0.000 0.279 24 S C 0.241 174.909 174.600 0.113 0.000 1.219 24 S CA -0.277 58.010 58.200 0.144 0.000 1.062 24 S CB 1.408 64.673 63.200 0.109 0.000 0.978 24 S HN 1.089 nan 8.310 nan 0.000 0.489 25 A N 2.039 124.935 122.820 0.127 0.000 2.306 25 A HA 0.575 4.890 4.320 -0.009 0.000 0.330 25 A C 0.932 178.561 177.584 0.075 0.000 1.146 25 A CA -0.664 51.427 52.037 0.089 0.000 0.827 25 A CB 0.593 19.652 19.000 0.098 0.000 1.178 25 A HN 0.682 nan 8.150 nan 0.000 0.490 26 S N 0.698 116.431 115.700 0.055 0.000 2.603 26 S HA 0.009 4.474 4.470 -0.009 0.000 0.229 26 S C 0.846 175.475 174.600 0.048 0.000 0.972 26 S CA 0.494 58.721 58.200 0.046 0.000 0.935 26 S CB -0.277 62.944 63.200 0.034 0.000 0.769 26 S HN 0.660 nan 8.310 nan 0.000 0.536 27 S N 1.622 117.369 115.700 0.078 0.000 2.565 27 S HA 0.475 4.939 4.470 -0.009 0.000 0.274 27 S C -0.025 174.637 174.600 0.103 0.000 1.309 27 S CA -0.647 57.614 58.200 0.102 0.000 1.043 27 S CB 1.350 64.600 63.200 0.083 0.000 0.939 27 S HN 0.309 nan 8.310 nan 0.000 0.504 28 V N 0.087 120.087 119.914 0.143 0.000 2.971 28 V HA 0.678 4.792 4.120 -0.009 0.000 0.309 28 V C -0.024 176.167 176.094 0.161 0.000 1.130 28 V CA -1.030 61.338 62.300 0.113 0.000 0.964 28 V CB 1.693 33.544 31.823 0.047 0.000 1.029 28 V HN 0.692 nan 8.190 nan 0.000 0.427 29 S N 2.159 117.951 115.700 0.153 0.000 2.481 29 S HA 0.168 4.632 4.470 -0.009 0.000 0.282 29 S C 1.669 176.331 174.600 0.103 0.000 1.243 29 S CA 0.229 58.526 58.200 0.161 0.000 1.078 29 S CB 0.509 63.860 63.200 0.252 0.000 0.916 29 S HN 1.825 nan 8.310 nan 0.000 0.495 30 S N 5.080 120.877 115.700 0.162 0.000 2.400 30 S HA -0.294 4.170 4.470 -0.009 0.000 0.234 30 S C 1.420 176.016 174.600 -0.006 0.000 1.049 30 S CA 2.112 60.444 58.200 0.219 0.000 1.039 30 S CB -1.051 62.288 63.200 0.232 0.000 0.856 30 S HN 0.907 nan 8.310 nan 0.000 0.465 31 N N 0.898 119.466 118.700 -0.219 0.000 2.137 31 N HA -0.132 4.603 4.740 -0.009 0.000 0.190 31 N C 0.342 175.492 175.510 -0.601 0.000 1.017 31 N CA 1.755 54.507 53.050 -0.497 0.000 0.859 31 N CB -0.373 37.560 38.487 -0.923 0.000 1.002 31 N HN 0.639 nan 8.380 nan 0.000 0.428 32 Y N -0.106 120.045 120.300 -0.248 0.000 2.746 32 Y HA 0.368 4.913 4.550 -0.009 0.000 0.312 32 Y C -0.422 175.361 175.900 -0.195 0.000 1.117 32 Y CA -0.470 57.268 58.100 -0.604 0.000 1.324 32 Y CB 0.177 37.940 38.460 -1.162 0.000 1.173 32 Y HN -0.200 nan 8.280 nan 0.000 0.529 33 V N 1.500 121.495 119.914 0.136 0.000 2.313 33 V HA 0.270 4.385 4.120 -0.009 0.000 0.278 33 V C -0.704 175.643 176.094 0.422 0.000 1.017 33 V CA -1.029 61.315 62.300 0.073 0.000 0.823 33 V CB -0.082 31.525 31.823 -0.359 0.000 1.010 33 V HN 0.086 nan 8.190 nan 0.000 0.443 34 Y N 2.458 122.826 120.300 0.114 0.000 2.496 34 Y HA 0.635 5.180 4.550 -0.009 0.000 0.331 34 Y C -0.285 175.668 175.900 0.088 0.000 1.140 34 Y CA -2.093 56.111 58.100 0.173 0.000 1.166 34 Y CB 1.586 40.178 38.460 0.219 0.000 1.249 34 Y HN 0.560 nan 8.280 nan 0.000 0.479 35 W N 1.114 122.501 121.300 0.146 0.000 2.736 35 W HA 0.591 5.245 4.660 -0.009 0.000 0.335 35 W C -1.564 174.990 176.519 0.058 0.000 1.059 35 W CA -0.648 56.845 57.345 0.246 0.000 1.226 35 W CB 1.252 30.871 29.460 0.266 0.000 1.416 35 W HN 0.252 nan 8.180 nan 0.000 0.505 36 Y N 1.470 122.157 120.300 0.645 0.000 2.425 36 Y HA 0.325 4.870 4.550 -0.009 0.000 0.344 36 Y C -0.009 176.034 175.900 0.240 0.000 0.969 36 Y CA -1.293 57.080 58.100 0.455 0.000 1.052 36 Y CB 2.070 40.775 38.460 0.409 0.000 1.215 36 Y HN 0.237 nan 8.280 nan 0.000 0.451 37 Q N 3.305 123.138 119.800 0.055 0.000 2.293 37 Q HA 0.360 4.694 4.340 -0.009 0.000 0.261 37 Q C -1.461 174.388 176.000 -0.253 0.000 0.960 37 Q CA -0.785 54.673 55.803 -0.575 0.000 0.882 37 Q CB 1.841 29.780 28.738 -1.331 0.000 1.275 37 Q HN 0.855 nan 8.270 nan 0.000 0.445 38 Q N 3.781 123.447 119.800 -0.224 0.000 2.303 38 Q HA 0.312 4.646 4.340 -0.009 0.000 0.267 38 Q C -1.317 174.620 176.000 -0.106 0.000 1.011 38 Q CA -0.714 55.059 55.803 -0.050 0.000 0.740 38 Q CB 1.269 30.115 28.738 0.181 0.000 1.250 38 Q HN 0.384 nan 8.270 nan 0.000 0.458 39 K N 4.260 124.597 120.400 -0.106 0.000 2.143 39 K HA 0.418 4.733 4.320 -0.009 0.000 0.272 39 K C -2.393 174.190 176.600 -0.029 0.000 1.001 39 K CA -1.851 54.390 56.287 -0.076 0.000 0.915 39 K CB 1.147 33.605 32.500 -0.070 0.000 1.047 39 K HN 0.559 nan 8.250 nan 0.000 0.458 40 P HA -0.056 nan 4.420 nan 0.000 0.262 40 P C 0.635 177.934 177.300 -0.002 0.000 1.182 40 P CA 0.681 63.783 63.100 0.004 0.000 0.761 40 P CB 0.500 32.210 31.700 0.017 0.000 0.795 41 G N 1.703 110.501 108.800 -0.003 0.000 2.254 41 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.225 41 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.225 41 G C 0.273 175.167 174.900 -0.010 0.000 1.003 41 G CA 0.080 45.177 45.100 -0.005 0.000 0.622 41 G HN 0.669 nan 8.290 nan 0.000 0.507 42 S N -0.060 115.632 115.700 -0.013 0.000 2.648 42 S HA 0.781 5.245 4.470 -0.009 0.000 0.305 42 S C 0.427 175.012 174.600 -0.026 0.000 1.094 42 S CA 0.203 58.395 58.200 -0.014 0.000 0.983 42 S CB 1.761 64.957 63.200 -0.007 0.000 1.101 42 S HN 1.327 nan 8.310 nan 0.000 0.514 43 S N 1.456 117.141 115.700 -0.025 0.000 2.632 43 S HA 0.535 4.999 4.470 -0.009 0.000 0.267 43 S C -2.874 171.713 174.600 -0.020 0.000 1.276 43 S CA -1.170 57.000 58.200 -0.049 0.000 0.998 43 S CB -0.282 62.893 63.200 -0.043 0.000 0.953 43 S HN 0.348 nan 8.310 nan 0.000 0.547 44 P HA 0.269 nan 4.420 nan 0.000 0.269 44 P C -0.637 176.785 177.300 0.204 0.000 1.215 44 P CA -0.290 62.853 63.100 0.072 0.000 0.780 44 P CB 0.390 32.075 31.700 -0.025 0.000 0.898 45 K N 2.325 122.893 120.400 0.281 0.000 2.324 45 K HA 0.316 4.631 4.320 -0.009 0.000 0.253 45 K C -1.133 175.696 176.600 0.382 0.000 0.932 45 K CA -0.971 55.501 56.287 0.308 0.000 0.799 45 K CB 1.908 34.563 32.500 0.259 0.000 1.154 45 K HN 0.227 nan 8.250 nan 0.000 0.425 46 V N 6.456 126.528 119.914 0.264 0.000 2.540 46 V HA -0.022 4.093 4.120 -0.009 0.000 0.297 46 V C 0.680 176.885 176.094 0.185 0.000 1.024 46 V CA 0.671 62.950 62.300 -0.035 0.000 1.105 46 V CB 0.121 31.929 31.823 -0.025 0.000 0.938 46 V HN 0.858 nan 8.190 nan 0.000 0.482 47 W N 5.864 127.082 121.300 -0.137 0.000 2.699 47 W HA 0.372 5.027 4.660 -0.008 0.000 0.267 47 W C 0.312 176.778 176.519 -0.088 0.000 1.182 47 W CA -0.199 57.086 57.345 -0.099 0.000 1.453 47 W CB 0.529 29.948 29.460 -0.068 0.000 1.054 47 W HN 0.402 nan 8.180 nan 0.000 0.595 48 I N 0.931 121.557 120.570 0.094 0.000 2.607 48 I HA 0.186 4.351 4.170 -0.009 0.000 0.290 48 I C -1.197 174.870 176.117 -0.083 0.000 1.129 48 I CA -1.131 60.149 61.300 -0.033 0.000 1.042 48 I CB 2.071 40.089 38.000 0.029 0.000 1.242 48 I HN -0.184 nan 8.210 nan 0.000 0.421 49 Y N 2.041 122.120 120.300 -0.368 0.000 2.524 49 Y HA 0.615 5.160 4.550 -0.009 0.000 0.344 49 Y C 0.576 176.241 175.900 -0.393 0.000 1.012 49 Y CA -1.432 56.139 58.100 -0.881 0.000 1.068 49 Y CB 1.603 39.334 38.460 -1.216 0.000 1.249 49 Y HN 0.583 nan 8.280 nan 0.000 0.468 50 S N 1.430 117.045 115.700 -0.141 0.000 3.682 50 S HA -0.290 4.175 4.470 -0.009 0.000 0.354 50 S C 0.804 175.389 174.600 -0.025 0.000 1.034 50 S CA 1.153 59.347 58.200 -0.011 0.000 1.084 50 S CB -2.285 60.895 63.200 -0.034 0.000 0.903 50 S HN 1.221 nan 8.310 nan 0.000 0.470 51 T N -1.232 113.383 114.554 0.101 0.000 12.481 51 T HA -0.354 3.990 4.350 -0.009 0.000 0.418 51 T C 1.190 175.963 174.700 0.121 0.000 1.450 51 T CA 2.724 64.967 62.100 0.238 0.000 2.393 51 T CB -1.797 67.261 68.868 0.317 0.000 2.837 51 T HN 1.477 nan 8.240 nan 0.000 0.792 52 S N 0.229 115.903 115.700 -0.043 0.000 2.666 52 S HA 0.282 4.746 4.470 -0.009 0.000 0.239 52 S C 0.085 174.549 174.600 -0.227 0.000 1.031 52 S CA -0.543 57.597 58.200 -0.099 0.000 1.015 52 S CB 0.389 63.552 63.200 -0.063 0.000 0.981 52 S HN 0.545 nan 8.310 nan 0.000 0.547 53 N N 2.520 120.959 118.700 -0.434 0.000 2.422 53 N HA 0.355 5.090 4.740 -0.009 0.000 0.264 53 N C -0.837 174.272 175.510 -0.668 0.000 1.063 53 N CA -0.114 52.543 53.050 -0.655 0.000 0.959 53 N CB 1.202 39.011 38.487 -1.129 0.000 1.087 53 N HN 0.365 nan 8.380 nan 0.000 0.483 54 L N 2.060 123.064 121.223 -0.366 0.000 2.367 54 L HA 0.262 4.596 4.340 -0.009 0.000 0.275 54 L C 1.175 177.959 176.870 -0.144 0.000 1.129 54 L CA -0.476 54.197 54.840 -0.277 0.000 0.839 54 L CB 0.576 42.502 42.059 -0.223 0.000 1.133 54 L HN 0.442 nan 8.230 nan 0.000 0.453 55 A N 3.055 125.797 122.820 -0.130 0.000 2.327 55 A HA 0.340 4.655 4.320 -0.009 0.000 0.255 55 A C 0.470 177.977 177.584 -0.127 0.000 1.099 55 A CA -0.320 51.721 52.037 0.006 0.000 0.801 55 A CB 0.323 19.295 19.000 -0.047 0.000 1.062 55 A HN 0.683 nan 8.150 nan 0.000 0.496 56 S N -0.802 114.851 115.700 -0.077 0.000 2.568 56 S HA 0.407 4.872 4.470 -0.009 0.000 0.282 56 S C 1.497 176.009 174.600 -0.146 0.000 1.338 56 S CA 1.007 59.154 58.200 -0.088 0.000 1.045 56 S CB 0.499 63.671 63.200 -0.046 0.000 0.873 56 S HN 2.163 nan 8.310 nan 0.000 0.516 57 G N 1.538 110.263 108.800 -0.126 0.000 2.284 57 G HA2 -0.260 3.694 3.960 -0.009 0.000 0.261 57 G HA3 -0.260 3.694 3.960 -0.009 0.000 0.261 57 G C 0.215 174.973 174.900 -0.236 0.000 0.997 57 G CA 0.184 45.212 45.100 -0.120 0.000 0.621 57 G HN 0.743 nan 8.290 nan 0.000 0.534 58 V N 4.290 123.930 119.914 -0.456 0.000 2.521 58 V HA 0.377 4.491 4.120 -0.009 0.000 0.286 58 V C -0.673 175.275 176.094 -0.244 0.000 1.034 58 V CA -0.785 61.087 62.300 -0.715 0.000 1.045 58 V CB 1.064 32.185 31.823 -1.170 0.000 0.974 58 V HN 0.347 nan 8.190 nan 0.000 0.480 59 P HA 0.176 nan 4.420 nan 0.000 0.274 59 P C 0.488 177.877 177.300 0.148 0.000 1.237 59 P CA -0.310 62.867 63.100 0.128 0.000 0.793 59 P CB 1.138 32.971 31.700 0.221 0.000 0.977 60 A N 3.137 125.989 122.820 0.054 0.000 2.076 60 A HA -0.203 4.112 4.320 -0.009 0.000 0.220 60 A C 2.010 179.591 177.584 -0.005 0.000 1.160 60 A CA 1.281 53.328 52.037 0.017 0.000 0.653 60 A CB -0.924 18.069 19.000 -0.011 0.000 0.801 60 A HN 0.688 nan 8.150 nan 0.000 0.455 61 R N -1.780 118.692 120.500 -0.048 0.000 2.285 61 R HA 0.048 4.383 4.340 -0.009 0.000 0.213 61 R C -0.402 175.728 176.300 -0.284 0.000 1.068 61 R CA 0.346 56.333 56.100 -0.188 0.000 1.004 61 R CB -0.496 29.641 30.300 -0.272 0.000 0.873 61 R HN 0.388 nan 8.270 nan 0.000 0.467 62 F N 1.463 121.389 119.950 -0.041 0.000 2.399 62 F HA 0.370 4.892 4.527 -0.009 0.000 0.328 62 F C 0.452 176.188 175.800 -0.107 0.000 1.084 62 F CA -0.243 57.722 58.000 -0.058 0.000 1.053 62 F CB 1.823 40.812 39.000 -0.018 0.000 1.209 62 F HN 0.087 nan 8.300 nan 0.000 0.502 63 S N 0.347 116.099 115.700 0.087 0.000 2.586 63 S HA 0.752 5.216 4.470 -0.009 0.000 0.277 63 S C -0.961 173.594 174.600 -0.075 0.000 1.131 63 S CA -0.933 57.254 58.200 -0.022 0.000 0.848 63 S CB 1.192 64.367 63.200 -0.041 0.000 1.091 63 S HN 1.002 nan 8.310 nan 0.000 0.453 64 G N -0.183 108.571 108.800 -0.077 0.000 2.498 64 G HA2 0.794 4.749 3.960 -0.009 0.000 0.312 64 G HA3 0.794 4.749 3.960 -0.009 0.000 0.312 64 G C -1.153 173.752 174.900 0.009 0.000 1.230 64 G CA -0.814 44.252 45.100 -0.056 0.000 0.968 64 G HN 1.014 nan 8.290 nan 0.000 0.481 65 S N -1.661 114.082 115.700 0.072 0.000 2.547 65 S HA 0.892 5.357 4.470 -0.009 0.000 0.270 65 S C -0.225 174.409 174.600 0.057 0.000 1.150 65 S CA 0.357 58.583 58.200 0.042 0.000 0.850 65 S CB 1.612 64.810 63.200 -0.003 0.000 1.118 65 S HN 2.263 nan 8.310 nan 0.000 0.461 66 G N 1.083 109.833 108.800 -0.082 0.000 2.352 66 G HA2 0.505 4.460 3.960 -0.009 0.000 0.302 66 G HA3 0.505 4.460 3.960 -0.009 0.000 0.302 66 G C -1.156 173.409 174.900 -0.559 0.000 1.370 66 G CA 0.209 45.051 45.100 -0.429 0.000 0.918 66 G HN 1.918 nan 8.290 nan 0.000 0.610 67 S N -1.649 113.478 115.700 -0.955 0.000 2.714 67 S HA 0.771 5.236 4.470 -0.009 0.000 0.284 67 S C 0.892 175.289 174.600 -0.338 0.000 1.019 67 S CA 0.651 58.580 58.200 -0.452 0.000 0.856 67 S CB 1.002 64.101 63.200 -0.167 0.000 1.075 67 S HN 3.065 nan 8.310 nan 0.000 0.455 68 G N 1.894 110.688 108.800 -0.010 0.000 2.687 68 G HA2 -0.341 3.614 3.960 -0.009 0.000 0.303 68 G HA3 -0.341 3.614 3.960 -0.009 0.000 0.303 68 G C 0.861 175.873 174.900 0.188 0.000 1.209 68 G CA 1.291 46.434 45.100 0.071 0.000 0.968 68 G HN 1.747 nan 8.290 nan 0.000 0.549 69 T N 0.531 115.151 114.554 0.109 0.000 3.034 69 T HA 0.438 4.783 4.350 -0.009 0.000 0.248 69 T C 1.080 175.906 174.700 0.210 0.000 1.040 69 T CA 1.238 63.438 62.100 0.168 0.000 1.107 69 T CB 0.197 69.122 68.868 0.096 0.000 0.932 69 T HN 0.479 nan 8.240 nan 0.000 0.474 70 S N 1.290 117.025 115.700 0.059 0.000 2.457 70 S HA 0.632 5.096 4.470 -0.009 0.000 0.289 70 S C -1.470 173.093 174.600 -0.062 0.000 1.163 70 S CA -0.509 57.734 58.200 0.072 0.000 1.078 70 S CB 0.366 63.580 63.200 0.024 0.000 0.987 70 S HN 0.289 nan 8.310 nan 0.000 0.482 71 Y N 1.006 121.410 120.300 0.174 0.000 2.477 71 Y HA 0.539 5.084 4.550 -0.009 0.000 0.347 71 Y C 0.294 176.433 175.900 0.397 0.000 0.981 71 Y CA -0.756 57.505 58.100 0.268 0.000 1.033 71 Y CB 2.017 40.650 38.460 0.288 0.000 1.245 71 Y HN 0.657 nan 8.280 nan 0.000 0.455 72 S N 2.527 118.519 115.700 0.487 0.000 2.569 72 S HA 0.799 5.263 4.470 -0.009 0.000 0.280 72 S C -1.665 172.925 174.600 -0.016 0.000 1.111 72 S CA -0.913 57.473 58.200 0.309 0.000 0.887 72 S CB 2.126 65.404 63.200 0.130 0.000 1.095 72 S HN 0.708 nan 8.310 nan 0.000 0.476 73 L N 1.391 122.367 121.223 -0.412 0.000 2.329 73 L HA 0.801 5.136 4.340 -0.009 0.000 0.279 73 L C -1.042 175.634 176.870 -0.322 0.000 1.014 73 L CA 0.041 54.464 54.840 -0.697 0.000 0.814 73 L CB 2.056 43.301 42.059 -1.357 0.000 1.257 73 L HN 0.910 nan 8.230 nan 0.000 0.424 74 T N 5.489 119.920 114.554 -0.205 0.000 2.876 74 T HA 0.608 4.953 4.350 -0.009 0.000 0.289 74 T C -0.606 173.996 174.700 -0.164 0.000 1.014 74 T CA -0.320 61.688 62.100 -0.153 0.000 0.986 74 T CB 1.530 70.331 68.868 -0.111 0.000 1.021 74 T HN 0.388 nan 8.240 nan 0.000 0.458 75 I N 2.334 122.764 120.570 -0.234 0.000 2.447 75 I HA 0.234 4.399 4.170 -0.009 0.000 0.287 75 I C 1.308 177.270 176.117 -0.258 0.000 1.023 75 I CA -0.744 60.327 61.300 -0.383 0.000 1.083 75 I CB 2.177 39.913 38.000 -0.438 0.000 1.245 75 I HN 0.775 nan 8.210 nan 0.000 0.434 76 S N 2.805 118.360 115.700 -0.242 0.000 2.377 76 S HA -0.016 4.449 4.470 -0.009 0.000 0.223 76 S C 0.923 175.438 174.600 -0.141 0.000 1.030 76 S CA 0.259 58.364 58.200 -0.158 0.000 0.970 76 S CB 0.128 63.251 63.200 -0.128 0.000 0.830 76 S HN 0.561 nan 8.310 nan 0.000 0.473 77 S N 1.017 116.618 115.700 -0.165 0.000 2.746 77 S HA 0.552 5.017 4.470 -0.009 0.000 0.273 77 S C -0.610 173.904 174.600 -0.144 0.000 1.172 77 S CA -0.690 57.435 58.200 -0.125 0.000 1.116 77 S CB 0.439 63.583 63.200 -0.095 0.000 1.057 77 S HN 0.439 nan 8.310 nan 0.000 0.483 78 M N 4.215 123.737 119.600 -0.129 0.000 2.261 78 M HA 0.213 4.688 4.480 -0.009 0.000 0.350 78 M C -0.056 176.200 176.300 -0.073 0.000 1.343 78 M CA 1.236 56.468 55.300 -0.113 0.000 1.003 78 M CB 0.022 32.573 32.600 -0.081 0.000 1.848 78 M HN 0.644 nan 8.290 nan 0.000 0.456 79 E N 2.504 122.673 120.200 -0.051 0.000 2.320 79 E HA 0.610 4.955 4.350 -0.009 0.000 0.264 79 E C 0.319 176.922 176.600 0.004 0.000 0.923 79 E CA -0.232 56.157 56.400 -0.018 0.000 0.796 79 E CB 1.589 31.291 29.700 0.003 0.000 1.262 79 E HN 0.835 nan 8.360 nan 0.000 0.428 80 A N 1.554 124.373 122.820 -0.001 0.000 1.972 80 A HA -0.202 4.113 4.320 -0.009 0.000 0.219 80 A C 1.687 179.286 177.584 0.024 0.000 1.169 80 A CA 1.777 53.811 52.037 -0.004 0.000 0.635 80 A CB -0.472 18.514 19.000 -0.024 0.000 0.810 80 A HN 0.706 nan 8.150 nan 0.000 0.446 81 E N -0.173 120.057 120.200 0.050 0.000 2.482 81 E HA -0.139 4.205 4.350 -0.009 0.000 0.196 81 E C -0.108 176.566 176.600 0.124 0.000 1.047 81 E CA 0.978 57.425 56.400 0.077 0.000 0.869 81 E CB -0.324 29.433 29.700 0.096 0.000 0.836 81 E HN 0.501 nan 8.360 nan 0.000 0.520 82 D N 1.495 121.983 120.400 0.147 0.000 2.340 82 D HA 0.111 4.746 4.640 -0.009 0.000 0.220 82 D C 0.118 176.551 176.300 0.220 0.000 1.039 82 D CA 0.321 54.468 54.000 0.246 0.000 0.866 82 D CB 0.382 41.293 40.800 0.185 0.000 0.913 82 D HN 0.238 nan 8.370 nan 0.000 0.523 83 A N 0.767 123.661 122.820 0.124 0.000 2.350 83 A HA 0.604 4.919 4.320 -0.009 0.000 0.293 83 A C 0.314 177.948 177.584 0.084 0.000 1.231 83 A CA 0.091 52.193 52.037 0.108 0.000 0.883 83 A CB 0.189 19.222 19.000 0.055 0.000 1.133 83 A HN 0.174 nan 8.150 nan 0.000 0.533 84 A N 1.980 124.872 122.820 0.120 0.000 2.457 84 A HA 0.730 5.045 4.320 -0.009 0.000 0.305 84 A C -0.334 177.212 177.584 -0.064 0.000 1.110 84 A CA -0.421 51.588 52.037 -0.046 0.000 0.616 84 A CB 0.039 18.884 19.000 -0.257 0.000 1.371 84 A HN 0.956 nan 8.150 nan 0.000 0.525 85 S N -0.315 115.236 115.700 -0.248 0.000 2.489 85 S HA 0.679 5.144 4.470 -0.009 0.000 0.291 85 S C -1.628 172.603 174.600 -0.615 0.000 1.151 85 S CA 0.037 58.040 58.200 -0.328 0.000 1.082 85 S CB 0.392 63.384 63.200 -0.345 0.000 1.019 85 S HN 0.402 nan 8.310 nan 0.000 0.492 86 Y N 1.894 121.997 120.300 -0.327 0.000 2.328 86 Y HA 0.492 5.037 4.550 -0.008 0.000 0.333 86 Y C -0.657 175.210 175.900 -0.055 0.000 0.958 86 Y CA -0.903 57.177 58.100 -0.034 0.000 1.167 86 Y CB 0.597 39.143 38.460 0.144 0.000 1.151 86 Y HN 0.521 nan 8.280 nan 0.000 0.470 87 F N 2.630 122.824 119.950 0.406 0.000 2.436 87 F HA 0.541 5.063 4.527 -0.009 0.000 0.340 87 F C 0.208 176.211 175.800 0.338 0.000 1.113 87 F CA -1.211 56.987 58.000 0.331 0.000 1.022 87 F CB 0.983 40.113 39.000 0.216 0.000 1.128 87 F HN 0.473 nan 8.300 nan 0.000 0.466 88 c N 3.986 122.646 118.600 0.100 0.000 2.341 88 c HA 0.897 5.462 4.570 -0.009 0.000 0.338 88 c C -0.457 173.617 174.090 -0.027 0.000 1.257 88 c CA -0.990 55.063 56.329 -0.460 0.000 1.883 88 c CB 0.367 42.116 42.510 -1.268 0.000 2.334 88 c HN 0.879 nan 8.230 nan 0.000 0.524 89 L N 3.037 124.262 121.223 0.003 0.000 2.323 89 L HA 0.845 5.180 4.340 -0.009 0.000 0.265 89 L C -0.659 176.144 176.870 -0.113 0.000 1.012 89 L CA -0.276 54.477 54.840 -0.146 0.000 0.820 89 L CB 2.156 44.071 42.059 -0.241 0.000 1.334 89 L HN 0.959 nan 8.230 nan 0.000 0.427 90 Q N 3.208 122.921 119.800 -0.144 0.000 2.274 90 Q HA 0.425 4.760 4.340 -0.009 0.000 0.268 90 Q C -1.599 174.460 176.000 0.099 0.000 1.015 90 Q CA -0.550 55.237 55.803 -0.026 0.000 0.775 90 Q CB 1.254 29.949 28.738 -0.073 0.000 1.256 90 Q HN 0.741 nan 8.270 nan 0.000 0.442 91 W N 3.259 124.440 121.300 -0.198 0.000 1.903 91 W HA 0.474 5.129 4.660 -0.008 0.000 0.349 91 W C -0.473 175.928 176.519 -0.197 0.000 0.814 91 W CA -0.532 56.634 57.345 -0.299 0.000 2.728 91 W CB -0.366 28.519 29.460 -0.958 0.000 1.621 91 W HN 0.659 nan 8.180 nan 0.000 0.644 92 S N 1.269 116.935 115.700 -0.057 0.000 2.371 92 S HA 0.099 4.564 4.470 -0.009 0.000 0.219 92 S C 0.841 175.418 174.600 -0.040 0.000 1.040 92 S CA 1.094 59.197 58.200 -0.162 0.000 0.958 92 S CB -0.094 63.115 63.200 0.015 0.000 0.860 92 S HN 0.148 nan 8.310 nan 0.000 0.487 93 S N -0.034 115.717 115.700 0.085 0.000 2.718 93 S HA 0.638 5.102 4.470 -0.009 0.000 0.300 93 S C -1.165 173.577 174.600 0.236 0.000 1.117 93 S CA -0.549 57.727 58.200 0.126 0.000 1.002 93 S CB 1.221 64.465 63.200 0.074 0.000 1.092 93 S HN 0.414 nan 8.310 nan 0.000 0.542 94 F N 3.086 123.030 119.950 -0.010 0.000 2.495 94 F HA 0.540 5.062 4.527 -0.009 0.000 0.327 94 F C -2.130 173.596 175.800 -0.124 0.000 1.103 94 F CA -1.865 56.054 58.000 -0.134 0.000 0.949 94 F CB 1.390 40.292 39.000 -0.163 0.000 1.142 94 F HN 0.349 nan 8.300 nan 0.000 0.457 95 P HA 0.130 nan 4.420 nan 0.000 0.276 95 P C -1.530 175.379 177.300 -0.652 0.000 1.252 95 P CA -0.219 62.074 63.100 -1.344 0.000 0.802 95 P CB 0.672 31.794 31.700 -0.963 0.000 1.035 96 Y N -0.107 119.907 120.300 -0.477 0.000 2.425 96 Y HA 0.359 4.904 4.550 -0.009 0.000 0.331 96 Y C 1.418 177.140 175.900 -0.297 0.000 1.157 96 Y CA -0.299 57.637 58.100 -0.273 0.000 1.372 96 Y CB -0.292 38.021 38.460 -0.244 0.000 1.253 96 Y HN 0.293 nan 8.280 nan 0.000 0.536 97 T N 0.167 114.653 114.554 -0.114 0.000 2.893 97 T HA 0.765 5.110 4.350 -0.009 0.000 0.291 97 T C -0.872 173.705 174.700 -0.205 0.000 1.028 97 T CA -0.906 61.120 62.100 -0.124 0.000 0.995 97 T CB 1.308 70.146 68.868 -0.051 0.000 1.051 97 T HN 0.274 nan 8.240 nan 0.000 0.470 98 F N 0.193 120.126 119.950 -0.028 0.000 2.497 98 F HA 0.719 5.241 4.527 -0.008 0.000 0.331 98 F C 1.280 177.095 175.800 0.025 0.000 1.060 98 F CA -0.516 57.477 58.000 -0.012 0.000 0.989 98 F CB 1.550 40.517 39.000 -0.055 0.000 1.245 98 F HN 0.979 nan 8.300 nan 0.000 0.486 99 G N -0.340 108.644 108.800 0.306 0.000 2.522 99 G HA2 0.404 4.358 3.960 -0.009 0.000 0.304 99 G HA3 0.404 4.358 3.960 -0.009 0.000 0.304 99 G C 0.878 175.936 174.900 0.263 0.000 1.210 99 G CA -0.327 44.895 45.100 0.203 0.000 0.960 99 G HN 0.890 nan 8.290 nan 0.000 0.497 100 G N -1.420 107.489 108.800 0.180 0.000 2.509 100 G HA2 0.436 4.391 3.960 -0.009 0.000 0.218 100 G HA3 0.436 4.391 3.960 -0.009 0.000 0.218 100 G C 1.031 176.044 174.900 0.187 0.000 1.124 100 G CA 1.068 46.271 45.100 0.171 0.000 0.776 100 G HN 2.003 nan 8.290 nan 0.000 0.547 101 G N -2.303 106.558 108.800 0.102 0.000 2.612 101 G HA2 0.235 4.189 3.960 -0.009 0.000 0.686 101 G HA3 0.235 4.189 3.960 -0.009 0.000 0.686 101 G C -0.660 174.155 174.900 -0.141 0.000 1.274 101 G CA -0.327 44.596 45.100 -0.295 0.000 0.849 101 G HN 0.738 nan 8.290 nan 0.000 0.595 102 T N 0.842 115.282 114.554 -0.191 0.000 3.143 102 T HA 0.473 4.818 4.350 -0.009 0.000 0.312 102 T C -0.196 174.494 174.700 -0.016 0.000 0.986 102 T CA -0.621 61.470 62.100 -0.016 0.000 1.024 102 T CB 1.538 70.467 68.868 0.102 0.000 1.030 102 T HN 0.709 nan 8.240 nan 0.000 0.448 103 K N 4.172 124.568 120.400 -0.008 0.000 2.227 103 K HA 0.544 4.858 4.320 -0.009 0.000 0.280 103 K C -0.850 175.789 176.600 0.064 0.000 1.041 103 K CA -0.612 55.686 56.287 0.017 0.000 0.905 103 K CB 0.625 33.130 32.500 0.008 0.000 1.068 103 K HN 0.516 nan 8.250 nan 0.000 0.470 104 L N 4.576 125.863 121.223 0.105 0.000 2.296 104 L HA 0.323 4.657 4.340 -0.009 0.000 0.286 104 L C -0.162 176.768 176.870 0.100 0.000 1.023 104 L CA -0.694 54.206 54.840 0.101 0.000 0.812 104 L CB 1.547 43.678 42.059 0.121 0.000 1.223 104 L HN 0.611 nan 8.230 nan 0.000 0.421 105 E N 4.084 124.345 120.200 0.101 0.000 2.191 105 E HA 0.350 4.695 4.350 -0.009 0.000 0.274 105 E C -0.939 175.724 176.600 0.105 0.000 0.948 105 E CA -0.743 55.737 56.400 0.133 0.000 0.802 105 E CB 3.131 32.952 29.700 0.201 0.000 1.137 105 E HN 0.304 nan 8.360 nan 0.000 0.397 106 L N 2.692 123.958 121.223 0.072 0.000 2.272 106 L HA 0.305 4.639 4.340 -0.009 0.000 0.289 106 L C -0.092 176.750 176.870 -0.047 0.000 1.032 106 L CA -0.329 54.515 54.840 0.007 0.000 0.810 106 L CB 0.615 42.654 42.059 -0.033 0.000 1.205 106 L HN 0.358 nan 8.230 nan 0.000 0.422 107 K N 4.656 125.032 120.400 -0.039 0.000 2.326 107 K HA 0.347 4.662 4.320 -0.009 0.000 0.275 107 K C -0.468 175.940 176.600 -0.320 0.000 1.018 107 K CA -0.293 55.912 56.287 -0.138 0.000 0.962 107 K CB 1.039 33.556 32.500 0.029 0.000 0.953 107 K HN 0.621 nan 8.250 nan 0.000 0.475 108 R N 0.093 120.221 120.500 -0.621 0.000 2.781 108 R HA 0.531 4.866 4.340 -0.009 0.000 0.269 108 R C -1.393 174.739 176.300 -0.282 0.000 1.025 108 R CA -1.008 54.842 56.100 -0.417 0.000 0.914 108 R CB 0.470 30.507 30.300 -0.437 0.000 1.236 108 R HN 0.480 nan 8.270 nan 0.000 0.465 109 A N 1.322 124.071 122.820 -0.119 0.000 2.566 109 A HA 0.102 4.417 4.320 -0.009 0.000 0.245 109 A C -0.457 177.175 177.584 0.080 0.000 1.056 109 A CA 0.250 52.284 52.037 -0.005 0.000 0.757 109 A CB -0.494 18.507 19.000 0.002 0.000 0.979 109 A HN 0.605 nan 8.150 nan 0.000 0.508 110 D N 0.034 120.542 120.400 0.180 0.000 2.443 110 D HA 0.314 4.949 4.640 -0.009 0.000 0.234 110 D C -0.143 176.310 176.300 0.254 0.000 1.172 110 D CA 0.815 54.997 54.000 0.303 0.000 0.878 110 D CB 1.103 42.039 40.800 0.227 0.000 1.204 110 D HN 0.512 nan 8.370 nan 0.000 0.453 111 V N 0.301 120.424 119.914 0.348 0.000 2.852 111 V HA 0.564 4.679 4.120 -0.009 0.000 0.300 111 V C -1.190 175.101 176.094 0.328 0.000 1.205 111 V CA -0.672 61.794 62.300 0.277 0.000 0.940 111 V CB 1.785 33.732 31.823 0.207 0.000 1.047 111 V HN 0.678 nan 8.190 nan 0.000 0.429 112 A N 8.591 131.554 122.820 0.237 0.000 2.371 112 A HA 0.794 5.109 4.320 -0.009 0.000 0.257 112 A C -2.441 175.208 177.584 0.110 0.000 1.089 112 A CA -1.095 51.052 52.037 0.183 0.000 0.794 112 A CB 0.265 19.345 19.000 0.133 0.000 1.029 112 A HN 0.734 nan 8.150 nan 0.000 0.488 113 P HA 0.199 nan 4.420 nan 0.000 0.278 113 P C -0.504 176.818 177.300 0.036 0.000 1.238 113 P CA -0.054 63.076 63.100 0.050 0.000 0.794 113 P CB 0.842 32.426 31.700 -0.194 0.000 0.955 114 T N 2.330 116.931 114.554 0.078 0.000 2.747 114 T HA 0.238 4.583 4.350 -0.009 0.000 0.301 114 T C 0.346 175.079 174.700 0.054 0.000 0.952 114 T CA -0.185 61.948 62.100 0.055 0.000 0.983 114 T CB -0.076 68.831 68.868 0.065 0.000 0.930 114 T HN 0.085 nan 8.240 nan 0.000 0.494 115 V N 3.671 123.591 119.914 0.010 0.000 2.686 115 V HA 0.505 4.620 4.120 -0.009 0.000 0.295 115 V C 0.435 176.526 176.094 -0.005 0.000 1.057 115 V CA -0.403 61.893 62.300 -0.005 0.000 1.012 115 V CB 1.729 33.508 31.823 -0.074 0.000 1.006 115 V HN 0.844 nan 8.190 nan 0.000 0.477 116 S N 3.676 119.382 115.700 0.011 0.000 2.571 116 S HA 0.655 5.120 4.470 -0.009 0.000 0.284 116 S C -0.818 173.635 174.600 -0.246 0.000 1.128 116 S CA -0.380 57.750 58.200 -0.116 0.000 0.970 116 S CB 1.646 64.895 63.200 0.082 0.000 1.039 116 S HN 0.651 nan 8.310 nan 0.000 0.485 117 I N 3.278 123.578 120.570 -0.450 0.000 2.465 117 I HA 0.634 4.798 4.170 -0.009 0.000 0.291 117 I C -1.905 173.841 176.117 -0.618 0.000 1.014 117 I CA -0.973 60.153 61.300 -0.290 0.000 1.093 117 I CB 0.865 38.863 38.000 -0.002 0.000 1.267 117 I HN 0.537 nan 8.210 nan 0.000 0.431 118 F N 8.039 127.911 119.950 -0.130 0.000 2.529 118 F HA 0.582 5.105 4.527 -0.006 0.000 0.320 118 F C -2.172 173.382 175.800 -0.410 0.000 1.118 118 F CA -2.133 55.710 58.000 -0.262 0.000 0.915 118 F CB 1.446 40.337 39.000 -0.181 0.000 1.161 118 F HN 0.258 nan 8.300 nan 0.000 0.445 119 P HA 0.286 nan 4.420 nan 0.000 0.276 119 P C -2.727 174.422 177.300 -0.252 0.000 1.261 119 P CA -1.602 61.125 63.100 -0.623 0.000 0.800 119 P CB 0.345 31.578 31.700 -0.778 0.000 1.066 120 P HA 0.056 nan 4.420 nan 0.000 0.269 120 P C 0.099 177.302 177.300 -0.161 0.000 1.215 120 P CA 0.196 63.137 63.100 -0.265 0.000 0.780 120 P CB 0.148 31.574 31.700 -0.458 0.000 0.898 121 S N -0.010 115.614 115.700 -0.127 0.000 2.632 121 S HA 0.211 4.675 4.470 -0.009 0.000 0.271 121 S C 1.172 175.729 174.600 -0.070 0.000 1.260 121 S CA -0.388 57.764 58.200 -0.080 0.000 1.010 121 S CB 0.788 63.947 63.200 -0.068 0.000 0.965 121 S HN 0.300 nan 8.310 nan 0.000 0.534 122 S N 1.346 117.022 115.700 -0.040 0.000 2.370 122 S HA -0.149 4.316 4.470 -0.009 0.000 0.226 122 S C 1.678 176.259 174.600 -0.033 0.000 1.033 122 S CA 1.731 59.915 58.200 -0.026 0.000 1.011 122 S CB -0.657 62.537 63.200 -0.010 0.000 0.852 122 S HN 0.851 nan 8.310 nan 0.000 0.457 123 E N 1.222 121.400 120.200 -0.036 0.000 2.114 123 E HA -0.242 4.103 4.350 -0.009 0.000 0.199 123 E C 2.161 178.735 176.600 -0.043 0.000 1.008 123 E CA 1.474 57.853 56.400 -0.035 0.000 0.810 123 E CB -0.192 29.486 29.700 -0.036 0.000 0.739 123 E HN 0.588 nan 8.360 nan 0.000 0.456 124 Q N -0.324 119.439 119.800 -0.062 0.000 2.096 124 Q HA -0.119 4.216 4.340 -0.009 0.000 0.197 124 Q C 1.832 177.788 176.000 -0.073 0.000 0.964 124 Q CA 0.630 56.388 55.803 -0.075 0.000 0.838 124 Q CB 0.077 28.752 28.738 -0.105 0.000 0.906 124 Q HN 0.201 nan 8.270 nan 0.000 0.444 125 L N 0.647 121.824 121.223 -0.078 0.000 2.079 125 L HA -0.152 4.183 4.340 -0.009 0.000 0.210 125 L C 2.308 179.163 176.870 -0.024 0.000 1.081 125 L CA 1.848 56.655 54.840 -0.056 0.000 0.752 125 L CB -1.447 40.592 42.059 -0.034 0.000 0.896 125 L HN 0.275 nan 8.230 nan 0.000 0.433 126 T N -1.192 113.348 114.554 -0.022 0.000 2.849 126 T HA -0.140 4.205 4.350 -0.009 0.000 0.270 126 T C 1.806 176.497 174.700 -0.014 0.000 1.066 126 T CA 1.459 63.551 62.100 -0.013 0.000 1.130 126 T CB -0.104 68.757 68.868 -0.013 0.000 0.864 126 T HN 0.221 nan 8.240 nan 0.000 0.481 127 S N -0.334 115.352 115.700 -0.023 0.000 2.605 127 S HA 0.387 4.852 4.470 -0.009 0.000 0.217 127 S C 1.679 176.265 174.600 -0.022 0.000 0.958 127 S CA 0.344 58.530 58.200 -0.023 0.000 0.919 127 S CB 0.032 63.215 63.200 -0.029 0.000 0.780 127 S HN 0.729 nan 8.310 nan 0.000 0.507 128 G N 1.139 109.928 108.800 -0.019 0.000 2.168 128 G HA2 -0.196 3.759 3.960 -0.009 0.000 0.263 128 G HA3 -0.196 3.759 3.960 -0.009 0.000 0.263 128 G C 0.268 175.153 174.900 -0.025 0.000 0.977 128 G CA -0.030 45.062 45.100 -0.013 0.000 0.659 128 G HN 0.798 nan 8.290 nan 0.000 0.533 129 G N -1.152 107.618 108.800 -0.049 0.000 2.471 129 G HA2 0.873 4.828 3.960 -0.009 0.000 0.332 129 G HA3 0.873 4.828 3.960 -0.009 0.000 0.332 129 G C -0.316 174.506 174.900 -0.130 0.000 1.176 129 G CA -0.139 44.918 45.100 -0.073 0.000 0.949 129 G HN 1.690 nan 8.290 nan 0.000 0.488 130 A N 0.573 123.292 122.820 -0.169 0.000 2.611 130 A HA 0.672 4.987 4.320 -0.009 0.000 0.282 130 A C -0.315 177.094 177.584 -0.293 0.000 1.114 130 A CA -0.425 51.420 52.037 -0.320 0.000 0.800 130 A CB 0.992 19.730 19.000 -0.438 0.000 1.325 130 A HN 0.697 nan 8.150 nan 0.000 0.411 131 S N 0.513 116.048 115.700 -0.275 0.000 2.525 131 S HA 0.674 5.139 4.470 -0.009 0.000 0.290 131 S C -0.269 174.188 174.600 -0.239 0.000 1.152 131 S CA -0.486 57.574 58.200 -0.233 0.000 1.072 131 S CB 1.611 64.708 63.200 -0.172 0.000 1.027 131 S HN 0.714 nan 8.310 nan 0.000 0.500 132 V N 3.695 123.472 119.914 -0.228 0.000 2.376 132 V HA 0.397 4.512 4.120 -0.009 0.000 0.287 132 V C -0.444 175.672 176.094 0.037 0.000 1.015 132 V CA -0.643 61.612 62.300 -0.075 0.000 0.834 132 V CB 1.484 33.288 31.823 -0.030 0.000 1.001 132 V HN 0.674 nan 8.190 nan 0.000 0.428 133 V N 3.718 123.692 119.914 0.100 0.000 2.472 133 V HA 0.477 4.591 4.120 -0.009 0.000 0.290 133 V C -0.055 176.119 176.094 0.134 0.000 1.037 133 V CA -0.438 61.883 62.300 0.035 0.000 0.908 133 V CB 1.758 33.413 31.823 -0.281 0.000 0.985 133 V HN 0.959 nan 8.190 nan 0.000 0.454 134 c N 5.930 124.552 118.600 0.037 0.000 2.396 134 c HA 0.721 5.286 4.570 -0.009 0.000 0.321 134 c C -0.956 173.059 174.090 -0.124 0.000 1.233 134 c CA -0.649 55.652 56.329 -0.047 0.000 1.440 134 c CB 0.160 42.575 42.510 -0.158 0.000 2.110 134 c HN 0.688 nan 8.230 nan 0.000 0.473 135 F N 6.063 126.105 119.950 0.153 0.000 2.426 135 F HA 0.615 5.135 4.527 -0.012 0.000 0.348 135 F C -0.111 175.714 175.800 0.043 0.000 1.124 135 F CA -0.937 57.130 58.000 0.112 0.000 1.008 135 F CB 1.364 40.477 39.000 0.187 0.000 1.139 135 F HN 0.285 nan 8.300 nan 0.000 0.452 136 L N 4.570 125.923 121.223 0.216 0.000 2.335 136 L HA 0.381 4.715 4.340 -0.009 0.000 0.268 136 L C -0.335 176.725 176.870 0.316 0.000 1.037 136 L CA -0.116 54.782 54.840 0.098 0.000 0.895 136 L CB 0.278 42.235 42.059 -0.171 0.000 1.266 136 L HN 0.499 nan 8.230 nan 0.000 0.439 137 N N 1.626 120.487 118.700 0.269 0.000 2.489 137 N HA 0.367 5.101 4.740 -0.009 0.000 0.284 137 N C -0.355 175.311 175.510 0.260 0.000 1.158 137 N CA -0.958 52.241 53.050 0.248 0.000 0.965 137 N CB 0.579 39.136 38.487 0.117 0.000 1.195 137 N HN 0.486 nan 8.380 nan 0.000 0.506 138 N N -0.008 118.772 118.700 0.133 0.000 2.688 138 N HA -0.222 4.513 4.740 -0.009 0.000 0.258 138 N C -1.445 174.159 175.510 0.157 0.000 1.016 138 N CA 0.430 53.522 53.050 0.070 0.000 0.747 138 N CB -1.379 37.142 38.487 0.056 0.000 0.895 138 N HN 0.374 nan 8.380 nan 0.000 0.543 139 F N -1.856 118.155 119.950 0.103 0.000 2.618 139 F HA 0.853 5.374 4.527 -0.010 0.000 0.332 139 F C -0.428 175.558 175.800 0.310 0.000 1.061 139 F CA -1.487 56.575 58.000 0.103 0.000 0.974 139 F CB 1.301 40.217 39.000 -0.139 0.000 1.310 139 F HN -0.007 nan 8.300 nan 0.000 0.491 140 Y N 1.091 121.665 120.300 0.455 0.000 2.474 140 Y HA 0.490 5.034 4.550 -0.009 0.000 0.326 140 Y C -3.048 173.207 175.900 0.590 0.000 1.160 140 Y CA -2.185 56.191 58.100 0.460 0.000 1.056 140 Y CB 2.321 40.917 38.460 0.228 0.000 1.330 140 Y HN 0.435 nan 8.280 nan 0.000 0.447 141 P HA 0.140 nan 4.420 nan 0.000 0.275 141 P C -0.324 177.063 177.300 0.146 0.000 1.270 141 P CA 0.086 62.872 63.100 -0.523 0.000 0.791 141 P CB 0.672 32.185 31.700 -0.311 0.000 1.089 142 K N 0.118 120.475 120.400 -0.072 0.000 2.361 142 K HA 0.006 4.320 4.320 -0.009 0.000 0.196 142 K C 0.047 176.776 176.600 0.214 0.000 1.039 142 K CA 0.566 56.862 56.287 0.015 0.000 1.001 142 K CB -0.321 31.672 32.500 -0.845 0.000 0.795 142 K HN 0.325 nan 8.250 nan 0.000 0.495 143 D N 2.638 123.092 120.400 0.090 0.000 2.455 143 D HA 0.043 4.678 4.640 -0.009 0.000 0.234 143 D C -0.289 176.132 176.300 0.201 0.000 1.224 143 D CA -0.095 53.963 54.000 0.095 0.000 0.999 143 D CB 0.262 41.061 40.800 -0.002 0.000 1.072 143 D HN 0.369 nan 8.370 nan 0.000 0.514 144 I N 0.797 121.536 120.570 0.282 0.000 2.646 144 I HA 0.372 4.536 4.170 -0.009 0.000 0.299 144 I C -1.385 174.813 176.117 0.135 0.000 1.036 144 I CA -1.015 60.407 61.300 0.204 0.000 1.074 144 I CB 2.193 40.139 38.000 -0.089 0.000 1.258 144 I HN 0.007 nan 8.210 nan 0.000 0.430 145 N N 5.487 124.222 118.700 0.060 0.000 2.392 145 N HA 0.440 5.174 4.740 -0.009 0.000 0.283 145 N C -1.629 173.866 175.510 -0.025 0.000 1.003 145 N CA -0.328 52.750 53.050 0.047 0.000 0.892 145 N CB 1.875 40.386 38.487 0.040 0.000 1.193 145 N HN 0.336 nan 8.380 nan 0.000 0.487 146 V N 3.707 123.604 119.914 -0.029 0.000 2.357 146 V HA 0.418 4.533 4.120 -0.009 0.000 0.284 146 V C -0.181 175.873 176.094 -0.067 0.000 1.018 146 V CA -0.649 61.585 62.300 -0.110 0.000 0.841 146 V CB 1.009 32.729 31.823 -0.173 0.000 0.991 146 V HN 0.539 nan 8.190 nan 0.000 0.437 147 K N 3.580 123.912 120.400 -0.113 0.000 2.164 147 K HA 0.542 4.857 4.320 -0.009 0.000 0.258 147 K C -1.339 175.202 176.600 -0.098 0.000 0.951 147 K CA -0.180 56.088 56.287 -0.032 0.000 0.844 147 K CB 1.548 34.039 32.500 -0.016 0.000 1.099 147 K HN 0.582 nan 8.250 nan 0.000 0.435 148 W N 2.608 123.905 121.300 -0.005 0.000 2.361 148 W HA 0.396 5.051 4.660 -0.008 0.000 0.314 148 W C -0.111 176.400 176.519 -0.015 0.000 1.041 148 W CA -0.516 56.831 57.345 0.004 0.000 1.241 148 W CB 1.249 30.724 29.460 0.025 0.000 1.279 148 W HN 0.207 nan 8.180 nan 0.000 0.436 149 K N 3.968 124.488 120.400 0.201 0.000 2.123 149 K HA 0.705 5.020 4.320 -0.009 0.000 0.259 149 K C -0.662 175.958 176.600 0.034 0.000 0.960 149 K CA -0.830 55.499 56.287 0.071 0.000 0.872 149 K CB 1.773 34.267 32.500 -0.010 0.000 1.079 149 K HN 0.353 nan 8.250 nan 0.000 0.440 150 I N 2.530 123.035 120.570 -0.109 0.000 2.540 150 I HA 0.092 4.256 4.170 -0.009 0.000 0.280 150 I C -1.028 174.874 176.117 -0.359 0.000 1.083 150 I CA -0.479 60.630 61.300 -0.318 0.000 1.080 150 I CB 1.633 39.415 38.000 -0.363 0.000 1.205 150 I HN 0.641 nan 8.210 nan 0.000 0.459 151 D N 5.012 125.213 120.400 -0.332 0.000 2.746 151 D HA -0.180 4.454 4.640 -0.009 0.000 0.236 151 D C 1.184 177.383 176.300 -0.167 0.000 1.129 151 D CA 1.794 55.650 54.000 -0.240 0.000 0.691 151 D CB -0.853 39.802 40.800 -0.242 0.000 1.077 151 D HN 1.137 nan 8.370 nan 0.000 0.432 152 G N -1.569 107.148 108.800 -0.138 0.000 2.320 152 G HA2 -0.341 3.614 3.960 -0.009 0.000 0.242 152 G HA3 -0.341 3.614 3.960 -0.009 0.000 0.242 152 G C 0.644 175.493 174.900 -0.084 0.000 1.033 152 G CA 0.570 45.614 45.100 -0.095 0.000 0.620 152 G HN 0.601 nan 8.290 nan 0.000 0.517 153 S N 0.523 116.156 115.700 -0.111 0.000 2.603 153 S HA 0.494 4.959 4.470 -0.009 0.000 0.268 153 S C 0.136 174.702 174.600 -0.056 0.000 1.317 153 S CA 0.035 58.182 58.200 -0.089 0.000 1.012 153 S CB 1.643 64.768 63.200 -0.125 0.000 0.926 153 S HN 0.543 nan 8.310 nan 0.000 0.539 154 E N 0.762 120.947 120.200 -0.025 0.000 2.166 154 E HA 0.393 4.738 4.350 -0.009 0.000 0.275 154 E C -0.606 176.009 176.600 0.025 0.000 0.941 154 E CA -0.632 55.779 56.400 0.017 0.000 0.784 154 E CB 0.832 30.545 29.700 0.021 0.000 1.115 154 E HN 0.418 nan 8.360 nan 0.000 0.399 155 R N 3.649 124.189 120.500 0.067 0.000 2.360 155 R HA 0.186 4.521 4.340 -0.009 0.000 0.318 155 R C 0.184 176.531 176.300 0.078 0.000 0.950 155 R CA 0.003 56.134 56.100 0.051 0.000 0.837 155 R CB 0.865 31.182 30.300 0.028 0.000 1.165 155 R HN 0.654 nan 8.270 nan 0.000 0.458 156 Q N 1.578 121.410 119.800 0.053 0.000 2.394 156 Q HA 0.114 4.449 4.340 -0.009 0.000 0.218 156 Q C 0.046 176.068 176.000 0.037 0.000 0.907 156 Q CA 0.150 55.990 55.803 0.062 0.000 0.919 156 Q CB 0.491 29.263 28.738 0.056 0.000 1.051 156 Q HN 0.595 nan 8.270 nan 0.000 0.538 157 N N -0.257 118.453 118.700 0.018 0.000 2.530 157 N HA 0.179 4.914 4.740 -0.009 0.000 0.273 157 N C 0.124 175.622 175.510 -0.019 0.000 1.173 157 N CA 0.618 53.672 53.050 0.006 0.000 0.967 157 N CB 0.585 39.076 38.487 0.007 0.000 1.109 157 N HN 0.327 nan 8.380 nan 0.000 0.453 158 G N 1.162 109.949 108.800 -0.022 0.000 2.149 158 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.235 158 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.235 158 G C -0.428 174.421 174.900 -0.086 0.000 1.018 158 G CA -0.166 44.904 45.100 -0.050 0.000 0.728 158 G HN 0.465 nan 8.290 nan 0.000 0.508 159 V N 0.831 120.716 119.914 -0.048 0.000 2.370 159 V HA 0.672 4.787 4.120 -0.009 0.000 0.283 159 V C 0.382 176.486 176.094 0.017 0.000 1.023 159 V CA -0.651 61.623 62.300 -0.044 0.000 0.857 159 V CB 1.817 33.658 31.823 0.030 0.000 0.985 159 V HN 0.482 nan 8.190 nan 0.000 0.443 160 L N 5.685 126.914 121.223 0.011 0.000 2.318 160 L HA 0.642 4.976 4.340 -0.009 0.000 0.277 160 L C -0.423 176.485 176.870 0.064 0.000 1.008 160 L CA -0.183 54.683 54.840 0.043 0.000 0.846 160 L CB 0.978 43.049 42.059 0.020 0.000 1.220 160 L HN 0.564 nan 8.230 nan 0.000 0.423 161 N N 2.284 121.041 118.700 0.094 0.000 2.489 161 N HA 0.612 5.346 4.740 -0.009 0.000 0.284 161 N C -1.220 174.357 175.510 0.112 0.000 1.158 161 N CA -0.453 52.620 53.050 0.040 0.000 0.965 161 N CB 1.993 40.471 38.487 -0.016 0.000 1.195 161 N HN 0.488 nan 8.380 nan 0.000 0.506 162 S N -0.014 115.693 115.700 0.013 0.000 2.562 162 S HA 0.456 4.921 4.470 -0.009 0.000 0.274 162 S C -1.899 172.812 174.600 0.185 0.000 1.160 162 S CA -0.729 57.596 58.200 0.210 0.000 0.933 162 S CB 0.366 63.661 63.200 0.159 0.000 1.100 162 S HN 0.418 nan 8.310 nan 0.000 0.468 163 W N 3.000 124.366 121.300 0.110 0.000 2.639 163 W HA 0.425 5.080 4.660 -0.008 0.000 0.347 163 W C 0.603 177.184 176.519 0.103 0.000 1.067 163 W CA -0.829 56.586 57.345 0.117 0.000 1.218 163 W CB 1.983 31.484 29.460 0.068 0.000 1.393 163 W HN 0.768 nan 8.180 nan 0.000 0.557 164 T N -1.413 113.356 114.554 0.358 0.000 2.881 164 T HA 0.240 4.585 4.350 -0.009 0.000 0.278 164 T C -0.047 174.826 174.700 0.288 0.000 0.982 164 T CA -0.708 61.533 62.100 0.235 0.000 0.989 164 T CB 1.598 70.553 68.868 0.144 0.000 1.058 164 T HN 0.163 nan 8.240 nan 0.000 0.529 165 D N 0.475 120.994 120.400 0.198 0.000 2.377 165 D HA 0.136 4.771 4.640 -0.009 0.000 0.245 165 D C 0.362 176.762 176.300 0.167 0.000 1.196 165 D CA -0.283 53.848 54.000 0.218 0.000 0.962 165 D CB 0.571 41.443 40.800 0.120 0.000 1.127 165 D HN 0.688 nan 8.370 nan 0.000 0.471 166 Q N 0.777 120.644 119.800 0.111 0.000 2.304 166 Q HA -0.076 4.259 4.340 -0.009 0.000 0.301 166 Q C -0.172 175.714 176.000 -0.189 0.000 1.063 166 Q CA 0.343 55.937 55.803 -0.347 0.000 0.947 166 Q CB 0.560 29.117 28.738 -0.302 0.000 1.201 166 Q HN 0.305 nan 8.270 nan 0.000 0.389 167 D N 1.761 122.017 120.400 -0.240 0.000 2.382 167 D HA -0.002 4.633 4.640 -0.009 0.000 0.245 167 D C 0.102 176.338 176.300 -0.108 0.000 1.120 167 D CA 0.066 53.984 54.000 -0.137 0.000 0.890 167 D CB 1.188 41.907 40.800 -0.136 0.000 1.201 167 D HN 0.640 nan 8.370 nan 0.000 0.433 168 S N 2.943 118.603 115.700 -0.066 0.000 2.383 168 S HA -0.112 4.353 4.470 -0.009 0.000 0.227 168 S C 1.633 176.204 174.600 -0.049 0.000 1.026 168 S CA 0.700 58.871 58.200 -0.047 0.000 0.981 168 S CB 0.229 63.413 63.200 -0.027 0.000 0.818 168 S HN 0.481 nan 8.310 nan 0.000 0.472 169 K N 2.008 122.377 120.400 -0.052 0.000 1.991 169 K HA 0.004 4.318 4.320 -0.009 0.000 0.208 169 K C 1.410 177.974 176.600 -0.062 0.000 1.038 169 K CA 1.482 57.741 56.287 -0.047 0.000 0.943 169 K CB -0.989 31.487 32.500 -0.039 0.000 0.736 169 K HN 0.498 nan 8.250 nan 0.000 0.440 170 D N -0.484 119.870 120.400 -0.077 0.000 2.349 170 D HA 0.086 4.721 4.640 -0.009 0.000 0.214 170 D C -0.179 176.038 176.300 -0.139 0.000 1.063 170 D CA 0.034 53.980 54.000 -0.090 0.000 0.847 170 D CB 0.347 41.106 40.800 -0.067 0.000 0.933 170 D HN -0.020 nan 8.370 nan 0.000 0.513 171 S N -1.083 114.514 115.700 -0.171 0.000 3.270 171 S HA -0.199 4.265 4.470 -0.009 0.000 0.293 171 S C 0.656 175.054 174.600 -0.337 0.000 1.278 171 S CA 1.188 59.238 58.200 -0.249 0.000 1.038 171 S CB -2.417 60.631 63.200 -0.253 0.000 1.218 171 S HN 0.864 nan 8.310 nan 0.000 0.659 172 T N -1.436 112.948 114.554 -0.284 0.000 2.884 172 T HA 0.754 5.099 4.350 -0.009 0.000 0.277 172 T C -0.159 174.235 174.700 -0.511 0.000 0.976 172 T CA -0.562 61.371 62.100 -0.278 0.000 0.956 172 T CB 0.941 69.742 68.868 -0.111 0.000 1.113 172 T HN 0.140 nan 8.240 nan 0.000 0.554 173 Y N -0.840 119.257 120.300 -0.340 0.000 2.650 173 Y HA 0.685 5.229 4.550 -0.009 0.000 0.331 173 Y C 0.328 175.844 175.900 -0.640 0.000 1.082 173 Y CA -1.033 56.769 58.100 -0.497 0.000 1.171 173 Y CB 2.348 40.407 38.460 -0.668 0.000 1.326 173 Y HN 0.789 nan 8.280 nan 0.000 0.513 174 S N 1.463 117.102 115.700 -0.102 0.000 2.572 174 S HA 0.525 4.990 4.470 -0.009 0.000 0.274 174 S C -1.028 173.703 174.600 0.218 0.000 1.150 174 S CA -0.832 57.430 58.200 0.104 0.000 0.944 174 S CB 1.605 64.842 63.200 0.062 0.000 1.071 174 S HN 0.606 nan 8.310 nan 0.000 0.479 175 M N 1.747 121.528 119.600 0.301 0.000 2.849 175 M HA 0.725 5.199 4.480 -0.009 0.000 0.299 175 M C -1.066 175.260 176.300 0.042 0.000 1.223 175 M CA -0.499 54.747 55.300 -0.091 0.000 0.856 175 M CB 2.067 34.421 32.600 -0.411 0.000 1.680 175 M HN 0.647 nan 8.290 nan 0.000 0.506 176 S N 0.853 116.508 115.700 -0.076 0.000 2.599 176 S HA 0.439 4.903 4.470 -0.009 0.000 0.269 176 S C -1.753 172.846 174.600 -0.001 0.000 1.135 176 S CA -0.540 57.727 58.200 0.113 0.000 1.027 176 S CB 1.119 64.489 63.200 0.283 0.000 1.129 176 S HN 0.637 nan 8.310 nan 0.000 0.458 177 S N 3.356 119.081 115.700 0.042 0.000 2.437 177 S HA 0.610 5.075 4.470 -0.009 0.000 0.305 177 S C -0.548 174.204 174.600 0.255 0.000 1.109 177 S CA -0.519 57.793 58.200 0.186 0.000 1.099 177 S CB 1.618 65.041 63.200 0.373 0.000 1.004 177 S HN 0.684 nan 8.310 nan 0.000 0.475 178 T N 3.753 118.366 114.554 0.099 0.000 2.842 178 T HA 0.329 4.673 4.350 -0.009 0.000 0.308 178 T C -0.711 173.852 174.700 -0.228 0.000 1.041 178 T CA -0.422 61.649 62.100 -0.049 0.000 0.964 178 T CB 0.502 69.336 68.868 -0.058 0.000 0.972 178 T HN 0.391 nan 8.240 nan 0.000 0.460 179 L N 4.915 125.796 121.223 -0.570 0.000 2.261 179 L HA 0.497 4.832 4.340 -0.009 0.000 0.289 179 L C -0.097 176.522 176.870 -0.419 0.000 1.059 179 L CA 0.215 54.624 54.840 -0.718 0.000 0.816 179 L CB 0.346 41.528 42.059 -1.462 0.000 1.191 179 L HN 0.497 nan 8.230 nan 0.000 0.431 180 T N 6.561 120.963 114.554 -0.253 0.000 2.767 180 T HA 0.675 5.019 4.350 -0.009 0.000 0.284 180 T C -0.094 174.534 174.700 -0.121 0.000 0.973 180 T CA -0.321 61.675 62.100 -0.172 0.000 0.996 180 T CB 0.910 69.706 68.868 -0.119 0.000 0.927 180 T HN 0.479 nan 8.240 nan 0.000 0.456 181 L N 1.476 122.641 121.223 -0.096 0.000 2.277 181 L HA 0.600 4.935 4.340 -0.009 0.000 0.254 181 L C 0.480 177.340 176.870 -0.015 0.000 1.044 181 L CA -1.304 53.523 54.840 -0.022 0.000 0.842 181 L CB 2.022 44.115 42.059 0.057 0.000 1.422 181 L HN 0.551 nan 8.230 nan 0.000 0.422 182 T N -1.734 112.837 114.554 0.027 0.000 2.849 182 T HA 0.086 4.431 4.350 -0.009 0.000 0.284 182 T C 0.812 175.547 174.700 0.060 0.000 1.004 182 T CA -0.661 61.453 62.100 0.025 0.000 1.021 182 T CB 1.243 70.131 68.868 0.033 0.000 1.013 182 T HN 0.608 nan 8.240 nan 0.000 0.527 183 K N 0.179 120.606 120.400 0.046 0.000 2.280 183 K HA -0.159 4.156 4.320 -0.009 0.000 0.202 183 K C 0.986 177.677 176.600 0.151 0.000 1.047 183 K CA 1.317 57.660 56.287 0.094 0.000 0.942 183 K CB -0.047 32.485 32.500 0.053 0.000 0.739 183 K HN 0.456 nan 8.250 nan 0.000 0.457 184 D N 0.901 121.357 120.400 0.093 0.000 2.085 184 D HA -0.129 4.505 4.640 -0.009 0.000 0.199 184 D C 1.701 178.034 176.300 0.055 0.000 0.981 184 D CA 0.955 54.992 54.000 0.061 0.000 0.834 184 D CB -0.140 40.678 40.800 0.030 0.000 0.992 184 D HN 0.229 nan 8.370 nan 0.000 0.457 185 E N -0.366 119.887 120.200 0.087 0.000 2.268 185 E HA -0.154 4.191 4.350 -0.009 0.000 0.195 185 E C 1.853 178.560 176.600 0.178 0.000 0.995 185 E CA 0.225 56.679 56.400 0.090 0.000 0.836 185 E CB -0.009 29.792 29.700 0.168 0.000 0.763 185 E HN 0.355 nan 8.360 nan 0.000 0.491 186 Y N 1.957 122.327 120.300 0.117 0.000 2.133 186 Y HA -0.138 4.408 4.550 -0.005 0.000 0.287 186 Y C 1.937 177.936 175.900 0.165 0.000 1.134 186 Y CA 1.412 59.621 58.100 0.182 0.000 1.133 186 Y CB 0.054 38.539 38.460 0.041 0.000 0.987 186 Y HN -0.102 nan 8.280 nan 0.000 0.502 187 E N 0.425 120.633 120.200 0.013 0.000 2.515 187 E HA -0.163 4.181 4.350 -0.009 0.000 0.201 187 E C 1.610 178.129 176.600 -0.135 0.000 1.071 187 E CA 0.599 56.950 56.400 -0.082 0.000 0.880 187 E CB -0.186 29.530 29.700 0.028 0.000 0.828 187 E HN 0.490 nan 8.360 nan 0.000 0.540 188 R N 0.247 120.630 120.500 -0.195 0.000 2.362 188 R HA 0.026 4.361 4.340 -0.009 0.000 0.227 188 R C -0.011 175.930 176.300 -0.598 0.000 0.905 188 R CA 0.137 56.016 56.100 -0.369 0.000 1.067 188 R CB 0.365 30.404 30.300 -0.435 0.000 1.078 188 R HN 0.042 nan 8.270 nan 0.000 0.516 189 H N -1.682 117.324 119.070 -0.106 0.000 2.949 189 H HA 0.283 4.833 4.556 -0.009 0.000 0.356 189 H C -0.370 174.809 175.328 -0.249 0.000 1.212 189 H CA -0.760 55.164 56.048 -0.205 0.000 1.136 189 H CB 1.921 31.501 29.762 -0.304 0.000 1.869 189 H HN -0.046 nan 8.280 nan 0.000 0.556 190 N N -0.300 118.292 118.700 -0.180 0.000 2.765 190 N HA -0.013 4.722 4.740 -0.009 0.000 0.230 190 N C -0.180 175.170 175.510 -0.267 0.000 1.022 190 N CA 0.227 53.176 53.050 -0.168 0.000 1.106 190 N CB 0.302 38.725 38.487 -0.106 0.000 1.527 190 N HN 0.452 nan 8.380 nan 0.000 0.507 191 S N -0.053 115.436 115.700 -0.351 0.000 2.525 191 S HA 0.411 4.876 4.470 -0.009 0.000 0.278 191 S C -1.229 173.023 174.600 -0.581 0.000 1.234 191 S CA -0.563 57.431 58.200 -0.345 0.000 1.058 191 S CB 0.412 63.486 63.200 -0.209 0.000 0.983 191 S HN 0.169 nan 8.310 nan 0.000 0.495 192 Y N 0.629 120.699 120.300 -0.384 0.000 2.338 192 Y HA 0.409 4.956 4.550 -0.006 0.000 0.328 192 Y C 0.382 176.248 175.900 -0.057 0.000 0.965 192 Y CA -0.629 57.350 58.100 -0.201 0.000 1.208 192 Y CB 1.901 40.181 38.460 -0.300 0.000 1.132 192 Y HN 0.643 nan 8.280 nan 0.000 0.469 193 T N 2.702 117.328 114.554 0.120 0.000 2.794 193 T HA 0.259 4.604 4.350 -0.009 0.000 0.280 193 T C -0.897 173.746 174.700 -0.095 0.000 0.987 193 T CA -0.467 61.646 62.100 0.022 0.000 0.993 193 T CB 0.866 69.709 68.868 -0.040 0.000 0.939 193 T HN 0.735 nan 8.240 nan 0.000 0.449 194 c N 4.753 123.173 118.600 -0.300 0.000 2.250 194 c HA 0.487 5.052 4.570 -0.009 0.000 0.319 194 c C 0.250 174.099 174.090 -0.402 0.000 1.124 194 c CA -0.694 55.221 56.329 -0.691 0.000 1.527 194 c CB -1.340 40.680 42.510 -0.817 0.000 2.001 194 c HN 0.990 nan 8.230 nan 0.000 0.435 195 E N 3.890 123.886 120.200 -0.340 0.000 2.115 195 E HA 0.598 4.942 4.350 -0.009 0.000 0.282 195 E C -0.298 176.174 176.600 -0.214 0.000 0.987 195 E CA -0.166 56.107 56.400 -0.211 0.000 0.797 195 E CB 1.153 30.771 29.700 -0.136 0.000 1.086 195 E HN 0.867 nan 8.360 nan 0.000 0.397 196 A N 3.908 126.618 122.820 -0.183 0.000 2.260 196 A HA 0.389 4.704 4.320 -0.009 0.000 0.314 196 A C -0.435 177.089 177.584 -0.100 0.000 1.257 196 A CA -0.609 51.325 52.037 -0.173 0.000 0.871 196 A CB 1.102 19.977 19.000 -0.210 0.000 1.166 196 A HN 0.582 nan 8.150 nan 0.000 0.522 197 T N 3.108 117.621 114.554 -0.069 0.000 2.947 197 T HA 0.381 4.726 4.350 -0.009 0.000 0.337 197 T C -0.382 174.339 174.700 0.035 0.000 1.139 197 T CA 0.017 62.106 62.100 -0.018 0.000 0.992 197 T CB -0.222 68.635 68.868 -0.019 0.000 1.043 197 T HN 0.754 nan 8.240 nan 0.000 0.498 198 H N 1.468 120.489 119.070 -0.082 0.000 2.615 198 H HA 0.445 4.996 4.556 -0.008 0.000 0.346 198 H C 1.239 176.553 175.328 -0.022 0.000 1.200 198 H CA -1.102 54.906 56.048 -0.067 0.000 1.264 198 H CB 1.413 31.119 29.762 -0.093 0.000 1.699 198 H HN 0.356 nan 8.280 nan 0.000 0.567 199 K N 0.146 120.123 120.400 -0.705 0.000 2.283 199 K HA -0.102 4.213 4.320 -0.009 0.000 0.202 199 K C 0.879 177.317 176.600 -0.270 0.000 1.048 199 K CA 1.402 57.429 56.287 -0.433 0.000 0.948 199 K CB -0.058 32.173 32.500 -0.448 0.000 0.742 199 K HN 0.798 nan 8.250 nan 0.000 0.458 200 T N -1.204 113.203 114.554 -0.246 0.000 3.374 200 T HA -0.021 4.324 4.350 -0.009 0.000 0.212 200 T C 0.892 175.602 174.700 0.016 0.000 0.981 200 T CA 0.214 62.315 62.100 0.002 0.000 2.269 200 T CB -0.566 68.418 68.868 0.192 0.000 1.403 200 T HN -0.002 nan 8.240 nan 0.000 0.350 201 S N 1.495 117.225 115.700 0.051 0.000 2.558 201 S HA 0.120 4.585 4.470 -0.009 0.000 0.291 201 S C 1.512 176.118 174.600 0.009 0.000 1.306 201 S CA -0.110 58.107 58.200 0.028 0.000 1.056 201 S CB 0.579 63.798 63.200 0.031 0.000 0.836 201 S HN 0.620 nan 8.310 nan 0.000 0.504 202 T N 2.819 117.375 114.554 0.003 0.000 2.737 202 T HA -0.054 4.291 4.350 -0.009 0.000 0.265 202 T C 0.825 175.521 174.700 -0.006 0.000 1.038 202 T CA 0.986 63.084 62.100 -0.004 0.000 1.144 202 T CB -0.039 68.827 68.868 -0.003 0.000 0.866 202 T HN 0.553 nan 8.240 nan 0.000 0.434 203 S N 2.867 118.565 115.700 -0.004 0.000 2.448 203 S HA 0.313 4.778 4.470 -0.009 0.000 0.279 203 S C -2.292 172.301 174.600 -0.012 0.000 1.195 203 S CA -1.111 57.084 58.200 -0.009 0.000 1.051 203 S CB 0.774 63.968 63.200 -0.008 0.000 0.948 203 S HN 0.204 nan 8.310 nan 0.000 0.493 204 P HA 0.016 nan 4.420 nan 0.000 0.266 204 P C -0.476 176.801 177.300 -0.039 0.000 1.186 204 P CA -0.120 62.961 63.100 -0.031 0.000 0.767 204 P CB 0.290 31.964 31.700 -0.043 0.000 0.820 205 I N 3.247 123.787 120.570 -0.050 0.000 2.347 205 I HA 0.057 4.222 4.170 -0.009 0.000 0.294 205 I C 0.305 176.370 176.117 -0.087 0.000 1.090 205 I CA -0.153 61.112 61.300 -0.059 0.000 1.314 205 I CB -0.467 37.494 38.000 -0.065 0.000 1.423 205 I HN 0.043 nan 8.210 nan 0.000 0.503 206 V N 4.409 124.279 119.914 -0.072 0.000 2.435 206 V HA 0.752 4.866 4.120 -0.009 0.000 0.290 206 V C -0.240 175.810 176.094 -0.073 0.000 1.030 206 V CA -0.877 61.372 62.300 -0.085 0.000 0.881 206 V CB 1.999 33.782 31.823 -0.068 0.000 0.983 206 V HN 0.641 nan 8.190 nan 0.000 0.445 207 K N 3.136 123.483 120.400 -0.088 0.000 2.637 207 K HA 0.696 5.010 4.320 -0.009 0.000 0.248 207 K C -0.771 175.817 176.600 -0.021 0.000 0.971 207 K CA 0.014 56.267 56.287 -0.057 0.000 0.858 207 K CB 1.864 34.316 32.500 -0.079 0.000 1.170 207 K HN 1.148 nan 8.250 nan 0.000 0.443 208 S N 2.642 118.361 115.700 0.031 0.000 2.632 208 S HA 0.849 5.313 4.470 -0.009 0.000 0.289 208 S C -0.786 173.925 174.600 0.185 0.000 1.115 208 S CA -0.948 57.307 58.200 0.092 0.000 0.889 208 S CB 0.974 64.178 63.200 0.007 0.000 1.116 208 S HN 0.507 nan 8.310 nan 0.000 0.486 209 F N -0.664 119.342 119.950 0.094 0.000 2.629 209 F HA 0.860 5.383 4.527 -0.007 0.000 0.316 209 F C -1.390 174.508 175.800 0.164 0.000 1.081 209 F CA -1.091 56.968 58.000 0.097 0.000 0.954 209 F CB 1.016 40.067 39.000 0.085 0.000 1.337 209 F HN 0.526 nan 8.300 nan 0.000 0.474 210 N N -0.030 118.723 118.700 0.087 0.000 2.314 210 N HA 0.450 5.184 4.740 -0.009 0.000 0.304 210 N C -1.595 174.033 175.510 0.196 0.000 1.073 210 N CA -1.243 51.801 53.050 -0.010 0.000 0.822 210 N CB 1.714 40.214 38.487 0.022 0.000 1.280 210 N HN 0.691 nan 8.380 nan 0.000 0.489 211 R N 0.591 121.177 120.500 0.143 0.000 2.325 211 R HA 0.226 4.561 4.340 -0.009 0.000 0.323 211 R C -0.472 175.899 176.300 0.119 0.000 1.177 211 R CA -0.471 55.757 56.100 0.214 0.000 1.018 211 R CB -0.492 29.828 30.300 0.033 0.000 1.070 211 R HN 0.580 nan 8.270 nan 0.000 0.495 212 N N 2.682 121.470 118.700 0.146 0.000 2.251 212 N HA -0.032 4.703 4.740 -0.009 0.000 0.217 212 N C -0.316 175.244 175.510 0.083 0.000 1.124 212 N CA -0.396 52.709 53.050 0.090 0.000 0.843 212 N CB 0.111 38.650 38.487 0.087 0.000 1.024 212 N HN 0.672 nan 8.380 nan 0.000 0.501 213 E N -1.295 118.966 120.200 0.102 0.000 4.205 213 E HA -0.303 4.042 4.350 -0.009 0.000 0.310 213 E C 0.218 176.866 176.600 0.080 0.000 0.654 213 E CA 1.047 57.501 56.400 0.090 0.000 1.279 213 E CB -2.381 27.355 29.700 0.060 0.000 1.720 213 E HN 0.590 nan 8.360 nan 0.000 0.403 214 C N 0.000 119.345 119.300 0.075 0.000 2.653 214 C HA 0.000 4.455 4.460 -0.009 0.000 0.325 214 C CA 0.000 59.053 59.018 0.059 0.000 1.963 214 C CB 0.000 27.775 27.740 0.059 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568