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 1ynk_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPLS LPVSLGDQAS IScRPSSNGN TYLHWYLQKP GQSPKLLIYR DATA SEQUENCE VSNRFSGVPD RFSGSGSGTA FTLKISRVEA EDLGVYFcSQ GTHVPYTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 L N 2.549 123.776 121.223 0.008 0.000 2.433 2 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 2 L C -0.281 176.601 176.870 0.021 0.000 1.120 2 L CA -0.073 54.779 54.840 0.019 0.000 0.879 2 L CB 0.491 42.576 42.059 0.045 0.000 1.232 2 L HN 0.343 nan 8.230 nan 0.000 0.454 3 V N 5.846 125.774 119.914 0.023 0.000 2.461 3 V HA 0.298 4.417 4.120 -0.000 0.000 0.275 3 V C 0.595 176.709 176.094 0.033 0.000 1.047 3 V CA -0.509 61.811 62.300 0.033 0.000 0.955 3 V CB 1.455 33.297 31.823 0.033 0.000 0.988 3 V HN 0.560 nan 8.190 nan 0.000 0.471 4 M N 4.044 123.667 119.600 0.038 0.000 2.066 4 M HA 0.340 4.820 4.480 -0.000 0.000 0.340 4 M C -0.113 176.222 176.300 0.058 0.000 1.053 4 M CA -0.130 55.187 55.300 0.028 0.000 0.983 4 M CB 0.889 33.489 32.600 0.000 0.000 1.520 4 M HN 0.530 nan 8.290 nan 0.000 0.428 5 T N 3.900 118.492 114.554 0.062 0.000 2.753 5 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 5 T C 0.174 174.928 174.700 0.090 0.000 0.981 5 T CA -0.432 61.711 62.100 0.072 0.000 0.956 5 T CB 0.820 69.726 68.868 0.063 0.000 0.936 5 T HN 0.484 nan 8.240 nan 0.000 0.463 6 Q N 2.210 122.070 119.800 0.099 0.000 2.293 6 Q HA 0.598 4.937 4.340 -0.000 0.000 0.261 6 Q C -0.443 175.622 176.000 0.108 0.000 0.960 6 Q CA -0.739 55.145 55.803 0.134 0.000 0.882 6 Q CB 1.548 30.375 28.738 0.150 0.000 1.275 6 Q HN 0.769 nan 8.270 nan 0.000 0.445 7 S N 1.894 117.663 115.700 0.115 0.000 2.538 7 S HA 0.744 5.214 4.470 -0.000 0.000 0.288 7 S C -2.749 171.893 174.600 0.071 0.000 1.108 7 S CA -1.548 56.697 58.200 0.074 0.000 0.971 7 S CB 2.026 65.261 63.200 0.057 0.000 1.041 7 S HN 0.325 nan 8.310 nan 0.000 0.483 8 P HA 0.422 nan 4.420 nan 0.000 0.283 8 P C 0.610 177.926 177.300 0.027 0.000 1.271 8 P CA -0.976 62.141 63.100 0.028 0.000 0.841 8 P CB 0.947 32.655 31.700 0.014 0.000 1.122 9 L N -0.809 120.420 121.223 0.011 0.000 2.201 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 9 L C 1.304 178.167 176.870 -0.013 0.000 1.105 9 L CA 1.538 56.375 54.840 -0.005 0.000 0.775 9 L CB -0.386 41.661 42.059 -0.021 0.000 0.913 9 L HN 0.427 nan 8.230 nan 0.000 0.440 10 S N -0.231 115.464 115.700 -0.008 0.000 2.594 10 S HA 0.457 4.927 4.470 -0.000 0.000 0.296 10 S C -0.895 173.717 174.600 0.020 0.000 1.124 10 S CA -0.577 57.623 58.200 -0.001 0.000 1.011 10 S CB 1.624 64.805 63.200 -0.032 0.000 1.016 10 S HN 0.126 nan 8.310 nan 0.000 0.485 11 L N 7.033 128.280 121.223 0.039 0.000 2.356 11 L HA 0.497 4.837 4.340 -0.000 0.000 0.264 11 L C -2.272 174.640 176.870 0.069 0.000 1.029 11 L CA -2.266 52.596 54.840 0.036 0.000 0.897 11 L CB 1.779 43.840 42.059 0.003 0.000 1.256 11 L HN 0.514 nan 8.230 nan 0.000 0.444 12 P HA 0.126 nan 4.420 nan 0.000 0.271 12 P C -0.935 176.415 177.300 0.084 0.000 1.220 12 P CA 0.109 63.296 63.100 0.145 0.000 0.768 12 P CB 1.462 33.301 31.700 0.232 0.000 0.848 13 V N 0.037 119.990 119.914 0.065 0.000 3.159 13 V HA 0.568 4.688 4.120 -0.000 0.000 0.308 13 V C -0.080 176.023 176.094 0.015 0.000 1.190 13 V CA -1.019 61.297 62.300 0.026 0.000 1.037 13 V CB 1.748 33.572 31.823 0.003 0.000 1.060 13 V HN 0.387 nan 8.190 nan 0.000 0.437 14 S N 1.874 117.573 115.700 -0.002 0.000 2.586 14 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 14 S C -0.059 174.533 174.600 -0.014 0.000 1.281 14 S CA -0.577 57.616 58.200 -0.012 0.000 1.035 14 S CB 0.937 64.127 63.200 -0.017 0.000 0.962 14 S HN 0.640 nan 8.310 nan 0.000 0.512 15 L N 2.331 123.547 121.223 -0.012 0.000 2.525 15 L HA 0.250 4.590 4.340 -0.000 0.000 0.278 15 L C 1.588 178.446 176.870 -0.020 0.000 1.218 15 L CA 0.744 55.577 54.840 -0.011 0.000 0.878 15 L CB -0.310 41.745 42.059 -0.006 0.000 1.127 15 L HN 1.076 nan 8.230 nan 0.000 0.492 16 G N 1.478 110.260 108.800 -0.029 0.000 2.258 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.233 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.233 16 G C 0.130 175.003 174.900 -0.046 0.000 1.006 16 G CA -0.205 44.874 45.100 -0.036 0.000 0.620 16 G HN 0.601 nan 8.290 nan 0.000 0.511 17 D N 1.212 121.585 120.400 -0.044 0.000 2.399 17 D HA 0.409 5.049 4.640 -0.000 0.000 0.241 17 D C 0.845 177.098 176.300 -0.077 0.000 1.133 17 D CA 0.131 54.101 54.000 -0.051 0.000 0.890 17 D CB 0.685 41.462 40.800 -0.039 0.000 1.201 17 D HN 0.583 nan 8.370 nan 0.000 0.432 18 Q N 0.189 119.940 119.800 -0.081 0.000 2.421 18 Q HA 0.403 4.743 4.340 -0.000 0.000 0.255 18 Q C -1.328 174.601 176.000 -0.120 0.000 1.013 18 Q CA -0.339 55.398 55.803 -0.108 0.000 0.895 18 Q CB 0.608 29.291 28.738 -0.092 0.000 1.271 18 Q HN 0.482 nan 8.270 nan 0.000 0.460 19 A N 2.325 125.044 122.820 -0.168 0.000 2.422 19 A HA 0.634 4.954 4.320 -0.000 0.000 0.302 19 A C -1.336 176.121 177.584 -0.212 0.000 1.041 19 A CA -0.598 51.331 52.037 -0.179 0.000 0.708 19 A CB 2.189 21.062 19.000 -0.212 0.000 1.257 19 A HN 0.596 nan 8.150 nan 0.000 0.414 20 S N 1.322 116.918 115.700 -0.173 0.000 2.594 20 S HA 0.677 5.146 4.470 -0.000 0.000 0.296 20 S C -0.736 173.771 174.600 -0.154 0.000 1.124 20 S CA -0.288 57.809 58.200 -0.172 0.000 1.011 20 S CB 0.866 64.003 63.200 -0.106 0.000 1.016 20 S HN 0.553 nan 8.310 nan 0.000 0.485 21 I N 2.268 122.715 120.570 -0.204 0.000 2.433 21 I HA 0.471 4.640 4.170 -0.000 0.000 0.292 21 I C 0.115 176.284 176.117 0.087 0.000 1.001 21 I CA -0.572 60.675 61.300 -0.090 0.000 1.119 21 I CB 2.077 39.980 38.000 -0.161 0.000 1.289 21 I HN 0.554 nan 8.210 nan 0.000 0.438 22 S N 5.264 121.083 115.700 0.198 0.000 2.525 22 S HA 0.547 5.017 4.470 -0.000 0.000 0.290 22 S C -0.861 173.974 174.600 0.391 0.000 1.152 22 S CA -0.446 57.916 58.200 0.270 0.000 1.072 22 S CB 1.515 64.801 63.200 0.143 0.000 1.027 22 S HN 0.791 nan 8.310 nan 0.000 0.500 23 c N 5.547 124.396 118.600 0.415 0.000 2.397 23 c HA 0.648 5.218 4.570 -0.000 0.000 0.325 23 c C -0.603 173.634 174.090 0.245 0.000 1.201 23 c CA -0.588 55.889 56.329 0.247 0.000 1.377 23 c CB 0.083 42.584 42.510 -0.015 0.000 2.038 23 c HN 1.043 nan 8.230 nan 0.000 0.457 24 R N 6.241 126.837 120.500 0.160 0.000 2.310 24 R HA 0.404 4.744 4.340 -0.000 0.000 0.316 24 R C -2.529 173.841 176.300 0.116 0.000 1.004 24 R CA -1.274 54.914 56.100 0.146 0.000 0.900 24 R CB 1.752 32.109 30.300 0.096 0.000 1.152 24 R HN 0.631 nan 8.270 nan 0.000 0.513 25 P HA 0.026 nan 4.420 nan 0.000 0.276 25 P C 0.324 177.672 177.300 0.080 0.000 1.244 25 P CA -0.231 62.920 63.100 0.086 0.000 0.801 25 P CB 1.442 33.195 31.700 0.087 0.000 1.006 26 S N 0.200 115.931 115.700 0.053 0.000 2.446 26 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 26 S C 1.360 175.981 174.600 0.035 0.000 1.016 26 S CA 0.943 59.166 58.200 0.039 0.000 0.943 26 S CB -0.465 62.750 63.200 0.025 0.000 0.786 26 S HN 0.477 nan 8.310 nan 0.000 0.508 27 S N 1.792 117.533 115.700 0.068 0.000 2.918 27 S HA 0.107 4.577 4.470 -0.000 0.000 0.264 27 S C 1.278 175.914 174.600 0.059 0.000 1.078 27 S CA 0.192 58.429 58.200 0.061 0.000 0.918 27 S CB -0.221 63.012 63.200 0.054 0.000 0.882 27 S HN 0.711 nan 8.310 nan 0.000 0.466 28 N N 2.320 121.065 118.700 0.074 0.000 2.609 28 N HA 0.093 4.833 4.740 -0.000 0.000 0.190 28 N C 1.193 176.739 175.510 0.060 0.000 1.157 28 N CA 1.390 54.484 53.050 0.075 0.000 0.918 28 N CB -0.700 37.848 38.487 0.101 0.000 0.978 28 N HN 0.502 nan 8.380 nan 0.000 0.448 29 G N -1.175 107.656 108.800 0.051 0.000 2.199 29 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 29 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 29 G C -0.139 174.753 174.900 -0.015 0.000 0.982 29 G CA 0.195 45.310 45.100 0.024 0.000 0.632 29 G HN 0.527 nan 8.290 nan 0.000 0.529 30 N N 0.480 119.157 118.700 -0.038 0.000 2.463 30 N HA 0.564 5.304 4.740 -0.000 0.000 0.270 30 N C -0.298 175.025 175.510 -0.311 0.000 1.205 30 N CA 0.374 53.286 53.050 -0.230 0.000 0.974 30 N CB 0.956 39.188 38.487 -0.424 0.000 1.197 30 N HN 0.103 nan 8.380 nan 0.000 0.504 31 T N 1.747 116.049 114.554 -0.420 0.000 2.842 31 T HA 0.270 4.620 4.350 -0.000 0.000 0.308 31 T C -0.527 173.871 174.700 -0.503 0.000 1.041 31 T CA -0.282 61.636 62.100 -0.304 0.000 0.964 31 T CB -0.204 68.591 68.868 -0.122 0.000 0.972 31 T HN 0.249 nan 8.240 nan 0.000 0.460 32 Y N 3.507 123.647 120.300 -0.266 0.000 2.812 32 Y HA 0.361 4.911 4.550 -0.000 0.000 0.354 32 Y C 0.228 175.607 175.900 -0.868 0.000 1.276 32 Y CA -0.886 56.942 58.100 -0.453 0.000 1.639 32 Y CB 0.251 38.561 38.460 -0.251 0.000 1.741 32 Y HN 0.333 nan 8.280 nan 0.000 0.479 33 L N 4.416 125.158 121.223 -0.801 0.000 2.287 33 L HA 0.475 4.814 4.340 -0.000 0.000 0.287 33 L C -0.915 175.495 176.870 -0.767 0.000 1.022 33 L CA -0.126 54.196 54.840 -0.862 0.000 0.814 33 L CB 0.389 41.816 42.059 -1.055 0.000 1.217 33 L HN 0.475 nan 8.230 nan 0.000 0.420 34 H N 3.104 121.974 119.070 -0.332 0.000 2.907 34 H HA 0.443 4.999 4.556 -0.000 0.000 0.361 34 H C -1.547 173.556 175.328 -0.375 0.000 1.194 34 H CA -0.507 55.400 56.048 -0.236 0.000 1.152 34 H CB 1.564 31.220 29.762 -0.178 0.000 1.867 34 H HN 0.579 nan 8.280 nan 0.000 0.561 35 W N 0.346 121.628 121.300 -0.031 0.000 3.022 35 W HA 0.474 5.133 4.660 -0.000 0.000 0.335 35 W C -1.214 175.199 176.519 -0.176 0.000 1.133 35 W CA -0.414 56.975 57.345 0.073 0.000 1.219 35 W CB 1.359 30.910 29.460 0.152 0.000 1.409 35 W HN 0.355 nan 8.180 nan 0.000 0.507 36 Y N 2.041 122.661 120.300 0.534 0.000 2.605 36 Y HA 0.720 5.270 4.550 -0.000 0.000 0.343 36 Y C -0.769 175.298 175.900 0.279 0.000 1.036 36 Y CA -1.412 56.893 58.100 0.342 0.000 1.065 36 Y CB 1.759 40.404 38.460 0.309 0.000 1.288 36 Y HN 0.195 nan 8.280 nan 0.000 0.481 37 L N 1.889 123.250 121.223 0.229 0.000 2.386 37 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 37 L C -1.169 175.745 176.870 0.073 0.000 0.993 37 L CA -0.555 54.236 54.840 -0.081 0.000 0.819 37 L CB 2.103 43.938 42.059 -0.372 0.000 1.294 37 L HN 0.730 nan 8.230 nan 0.000 0.414 38 Q N 3.956 123.818 119.800 0.104 0.000 2.333 38 Q HA 0.455 4.795 4.340 -0.000 0.000 0.268 38 Q C -1.144 174.878 176.000 0.037 0.000 1.007 38 Q CA -0.697 55.164 55.803 0.097 0.000 0.810 38 Q CB 1.372 30.217 28.738 0.178 0.000 1.264 38 Q HN 0.648 nan 8.270 nan 0.000 0.452 39 K N 3.959 124.372 120.400 0.021 0.000 2.126 39 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 39 K C -2.292 174.332 176.600 0.040 0.000 1.007 39 K CA -1.803 54.499 56.287 0.026 0.000 0.928 39 K CB 0.512 33.026 32.500 0.023 0.000 1.013 39 K HN 0.516 nan 8.250 nan 0.000 0.473 40 P HA -0.100 nan 4.420 nan 0.000 0.265 40 P C 0.524 177.846 177.300 0.036 0.000 1.193 40 P CA 0.726 63.854 63.100 0.048 0.000 0.765 40 P CB 0.494 32.227 31.700 0.054 0.000 0.823 41 G N 1.648 110.467 108.800 0.032 0.000 2.179 41 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 41 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 41 G C 0.032 174.942 174.900 0.016 0.000 0.977 41 G CA -0.047 45.067 45.100 0.023 0.000 0.641 41 G HN 0.644 nan 8.290 nan 0.000 0.533 42 Q N -0.224 119.586 119.800 0.018 0.000 2.496 42 Q HA 0.650 4.990 4.340 -0.000 0.000 0.286 42 Q C 0.089 176.092 176.000 0.005 0.000 1.103 42 Q CA -0.184 55.627 55.803 0.013 0.000 0.813 42 Q CB 1.961 30.711 28.738 0.019 0.000 1.444 42 Q HN 0.573 nan 8.270 nan 0.000 0.443 43 S N 0.339 116.038 115.700 -0.003 0.000 2.632 43 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 43 S C -2.459 172.136 174.600 -0.009 0.000 1.260 43 S CA -1.152 57.034 58.200 -0.024 0.000 1.010 43 S CB 0.747 63.929 63.200 -0.030 0.000 0.965 43 S HN 0.217 nan 8.310 nan 0.000 0.534 44 P HA 0.266 nan 4.420 nan 0.000 0.269 44 P C -0.870 176.482 177.300 0.087 0.000 1.217 44 P CA -0.201 62.907 63.100 0.013 0.000 0.783 44 P CB 0.295 31.913 31.700 -0.137 0.000 0.898 45 K N 0.903 121.415 120.400 0.187 0.000 2.422 45 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 45 K C -0.977 175.780 176.600 0.262 0.000 0.933 45 K CA -1.128 55.273 56.287 0.190 0.000 0.798 45 K CB 1.759 34.324 32.500 0.109 0.000 1.238 45 K HN 0.228 nan 8.250 nan 0.000 0.428 46 L N 3.852 125.145 121.223 0.117 0.000 2.455 46 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 46 L C 0.247 177.078 176.870 -0.065 0.000 1.174 46 L CA 0.727 55.400 54.840 -0.277 0.000 0.869 46 L CB 0.168 41.852 42.059 -0.626 0.000 1.130 46 L HN 0.732 nan 8.230 nan 0.000 0.474 47 L N 5.097 126.271 121.223 -0.082 0.000 2.526 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.210 47 L C -0.234 176.726 176.870 0.151 0.000 1.048 47 L CA -0.034 54.833 54.840 0.045 0.000 0.852 47 L CB 0.288 42.356 42.059 0.015 0.000 1.128 47 L HN 0.409 nan 8.230 nan 0.000 0.482 48 I N 0.178 120.850 120.570 0.170 0.000 2.571 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 48 I C -1.216 175.042 176.117 0.235 0.000 1.115 48 I CA -0.604 60.827 61.300 0.217 0.000 1.045 48 I CB 1.798 39.983 38.000 0.308 0.000 1.238 48 I HN 0.010 nan 8.210 nan 0.000 0.424 49 Y N 3.566 123.948 120.300 0.137 0.000 2.468 49 Y HA 0.696 5.246 4.550 -0.000 0.000 0.342 49 Y C 0.622 176.643 175.900 0.202 0.000 1.021 49 Y CA -1.439 56.785 58.100 0.206 0.000 1.079 49 Y CB 1.149 39.608 38.460 -0.002 0.000 1.226 49 Y HN 0.591 nan 8.280 nan 0.000 0.460 50 R N 2.658 123.352 120.500 0.324 0.000 3.158 50 R HA -0.223 4.117 4.340 -0.000 0.000 0.244 50 R C 0.016 176.262 176.300 -0.089 0.000 0.900 50 R CA 0.888 56.969 56.100 -0.032 0.000 0.618 50 R CB -1.610 28.674 30.300 -0.027 0.000 1.061 50 R HN 0.977 nan 8.270 nan 0.000 0.471 51 V N -3.465 116.421 119.914 -0.046 0.000 0.458 51 V HA -0.435 3.685 4.120 -0.000 0.000 0.092 51 V C 1.129 177.303 176.094 0.134 0.000 2.493 51 V CA 2.498 64.841 62.300 0.073 0.000 3.690 51 V CB -1.313 30.590 31.823 0.132 0.000 0.966 51 V HN 0.782 nan 8.190 nan 0.000 1.014 52 S N -1.768 113.938 115.700 0.009 0.000 2.817 52 S HA 0.274 4.744 4.470 -0.000 0.000 0.262 52 S C 0.061 174.599 174.600 -0.103 0.000 1.051 52 S CA 0.046 58.242 58.200 -0.008 0.000 1.185 52 S CB 0.233 63.432 63.200 -0.001 0.000 1.152 52 S HN 0.639 nan 8.310 nan 0.000 0.653 53 N N 3.468 121.993 118.700 -0.292 0.000 2.444 53 N HA 0.227 4.966 4.740 -0.000 0.000 0.271 53 N C -0.370 174.919 175.510 -0.369 0.000 1.069 53 N CA -0.229 52.519 53.050 -0.502 0.000 0.965 53 N CB 1.416 39.141 38.487 -1.269 0.000 1.092 53 N HN 0.552 nan 8.380 nan 0.000 0.476 54 R N 2.333 122.781 120.500 -0.086 0.000 2.254 54 R HA 0.229 4.569 4.340 -0.000 0.000 0.318 54 R C -0.511 175.964 176.300 0.291 0.000 1.031 54 R CA -0.471 55.692 56.100 0.105 0.000 0.905 54 R CB 0.404 30.762 30.300 0.097 0.000 1.050 54 R HN 0.276 nan 8.270 nan 0.000 0.456 55 F N 3.322 123.404 119.950 0.220 0.000 2.444 55 F HA 0.154 4.681 4.527 -0.000 0.000 0.331 55 F C 0.322 176.194 175.800 0.119 0.000 1.167 55 F CA -0.174 57.982 58.000 0.261 0.000 1.262 55 F CB 1.061 40.154 39.000 0.155 0.000 1.196 55 F HN 0.783 nan 8.300 nan 0.000 0.583 56 S N 2.723 117.953 115.700 -0.782 0.000 2.558 56 S HA 0.393 4.863 4.470 -0.000 0.000 0.288 56 S C 0.964 175.303 174.600 -0.435 0.000 1.318 56 S CA 0.053 57.934 58.200 -0.532 0.000 1.056 56 S CB 0.323 63.187 63.200 -0.560 0.000 0.853 56 S HN 2.014 nan 8.310 nan 0.000 0.505 57 G N 1.480 110.162 108.800 -0.197 0.000 2.205 57 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.261 57 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.261 57 G C 0.104 174.972 174.900 -0.054 0.000 0.980 57 G CA 0.009 45.041 45.100 -0.114 0.000 0.632 57 G HN 1.263 nan 8.290 nan 0.000 0.533 58 V N 2.631 122.521 119.914 -0.040 0.000 2.508 58 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 58 V C -1.200 174.920 176.094 0.043 0.000 1.041 58 V CA -1.096 61.188 62.300 -0.027 0.000 1.016 58 V CB 1.138 32.960 31.823 -0.001 0.000 0.984 58 V HN 0.155 nan 8.190 nan 0.000 0.478 59 P HA -0.015 nan 4.420 nan 0.000 0.264 59 P C 0.594 178.058 177.300 0.273 0.000 1.183 59 P CA 0.256 63.492 63.100 0.228 0.000 0.763 59 P CB 0.444 32.371 31.700 0.380 0.000 0.807 60 D N 2.503 122.995 120.400 0.153 0.000 2.228 60 D HA -0.215 4.425 4.640 -0.000 0.000 0.203 60 D C 1.723 178.074 176.300 0.085 0.000 0.988 60 D CA 1.186 55.250 54.000 0.107 0.000 0.864 60 D CB 0.053 40.887 40.800 0.056 0.000 0.928 60 D HN 0.390 nan 8.370 nan 0.000 0.469 61 R N -0.915 119.620 120.500 0.059 0.000 2.341 61 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 61 R C -0.102 176.045 176.300 -0.255 0.000 1.082 61 R CA 0.396 56.431 56.100 -0.107 0.000 1.017 61 R CB -0.524 29.671 30.300 -0.176 0.000 0.860 61 R HN 0.105 nan 8.270 nan 0.000 0.473 62 F N 1.837 121.773 119.950 -0.023 0.000 2.410 62 F HA 0.320 4.847 4.527 -0.000 0.000 0.349 62 F C 0.375 176.146 175.800 -0.049 0.000 1.117 62 F CA -0.299 57.677 58.000 -0.040 0.000 1.104 62 F CB 1.636 40.643 39.000 0.012 0.000 1.122 62 F HN 0.081 nan 8.300 nan 0.000 0.483 63 S N 1.468 117.189 115.700 0.035 0.000 2.579 63 S HA 0.939 5.408 4.470 -0.000 0.000 0.272 63 S C -0.684 173.898 174.600 -0.030 0.000 1.141 63 S CA -0.876 57.333 58.200 0.015 0.000 0.843 63 S CB 1.752 64.941 63.200 -0.018 0.000 1.122 63 S HN 0.872 nan 8.310 nan 0.000 0.468 64 G N 0.127 108.933 108.800 0.009 0.000 2.533 64 G HA2 0.784 4.744 3.960 -0.000 0.000 0.304 64 G HA3 0.784 4.744 3.960 -0.000 0.000 0.304 64 G C -0.774 174.174 174.900 0.080 0.000 1.263 64 G CA -0.457 44.664 45.100 0.035 0.000 0.964 64 G HN 1.633 nan 8.290 nan 0.000 0.479 65 S N -1.241 114.538 115.700 0.133 0.000 2.625 65 S HA 0.970 5.439 4.470 -0.000 0.000 0.271 65 S C -0.109 174.598 174.600 0.178 0.000 1.161 65 S CA 0.057 58.325 58.200 0.115 0.000 0.820 65 S CB 1.772 64.992 63.200 0.034 0.000 1.137 65 S HN 2.588 nan 8.310 nan 0.000 0.470 66 G N -0.049 108.783 108.800 0.052 0.000 2.359 66 G HA2 0.525 4.485 3.960 -0.000 0.000 0.303 66 G HA3 0.525 4.485 3.960 -0.000 0.000 0.303 66 G C -0.647 174.017 174.900 -0.393 0.000 1.293 66 G CA 0.371 45.329 45.100 -0.236 0.000 0.964 66 G HN 2.451 nan 8.290 nan 0.000 0.531 67 S N -2.290 112.887 115.700 -0.871 0.000 2.683 67 S HA 0.823 5.293 4.470 -0.000 0.000 0.264 67 S C 1.277 175.583 174.600 -0.491 0.000 1.066 67 S CA 0.692 58.617 58.200 -0.459 0.000 0.846 67 S CB 0.825 63.939 63.200 -0.143 0.000 1.114 67 S HN 3.025 nan 8.310 nan 0.000 0.476 68 G N 1.478 110.202 108.800 -0.128 0.000 2.665 68 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.326 68 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.326 68 G C 0.727 175.617 174.900 -0.015 0.000 1.231 68 G CA 1.959 47.028 45.100 -0.053 0.000 0.992 68 G HN 2.397 nan 8.290 nan 0.000 0.549 69 T N -2.257 112.253 114.554 -0.074 0.000 3.296 69 T HA 0.747 5.097 4.350 -0.000 0.000 0.285 69 T C 0.069 174.745 174.700 -0.039 0.000 1.014 69 T CA 1.091 63.218 62.100 0.044 0.000 0.920 69 T CB 0.616 69.519 68.868 0.058 0.000 1.143 69 T HN 2.047 nan 8.240 nan 0.000 0.522 70 A N 1.167 123.783 122.820 -0.341 0.000 2.385 70 A HA 0.768 5.088 4.320 -0.000 0.000 0.290 70 A C -1.334 175.941 177.584 -0.514 0.000 1.094 70 A CA -0.733 51.164 52.037 -0.233 0.000 0.729 70 A CB 0.961 19.880 19.000 -0.135 0.000 1.194 70 A HN 0.390 nan 8.150 nan 0.000 0.442 71 F N 0.757 120.780 119.950 0.122 0.000 2.565 71 F HA 0.718 5.245 4.527 -0.000 0.000 0.313 71 F C 0.395 176.396 175.800 0.335 0.000 1.091 71 F CA -0.283 57.842 58.000 0.209 0.000 0.915 71 F CB 3.080 42.207 39.000 0.211 0.000 1.208 71 F HN 0.408 nan 8.300 nan 0.000 0.453 72 T N 3.517 118.334 114.554 0.440 0.000 2.881 72 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 72 T C -1.406 173.264 174.700 -0.050 0.000 1.000 72 T CA -0.515 61.706 62.100 0.201 0.000 0.978 72 T CB 1.833 70.726 68.868 0.042 0.000 0.997 72 T HN 0.430 nan 8.240 nan 0.000 0.443 73 L N 2.832 123.693 121.223 -0.603 0.000 2.307 73 L HA 0.731 5.071 4.340 -0.000 0.000 0.282 73 L C -0.282 176.282 176.870 -0.509 0.000 1.051 73 L CA -0.131 54.142 54.840 -0.946 0.000 0.804 73 L CB 0.867 41.811 42.059 -1.858 0.000 1.197 73 L HN 0.562 nan 8.230 nan 0.000 0.431 74 K N 5.352 125.530 120.400 -0.369 0.000 2.422 74 K HA 0.594 4.914 4.320 -0.000 0.000 0.251 74 K C -1.719 174.673 176.600 -0.347 0.000 0.933 74 K CA -0.601 55.510 56.287 -0.295 0.000 0.798 74 K CB 1.449 33.836 32.500 -0.189 0.000 1.238 74 K HN 0.698 nan 8.250 nan 0.000 0.428 75 I N 3.791 124.123 120.570 -0.396 0.000 2.448 75 I HA 0.068 4.238 4.170 -0.000 0.000 0.281 75 I C 1.188 177.102 176.117 -0.339 0.000 1.027 75 I CA -0.524 60.448 61.300 -0.546 0.000 1.111 75 I CB 1.903 39.511 38.000 -0.653 0.000 1.236 75 I HN 0.765 nan 8.210 nan 0.000 0.452 76 S N 5.261 120.796 115.700 -0.275 0.000 2.399 76 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 76 S C 0.930 175.439 174.600 -0.152 0.000 1.022 76 S CA 0.715 58.811 58.200 -0.173 0.000 0.983 76 S CB 0.022 63.144 63.200 -0.129 0.000 0.803 76 S HN 0.674 nan 8.310 nan 0.000 0.480 77 R N 0.356 120.751 120.500 -0.175 0.000 2.531 77 R HA 0.467 4.807 4.340 -0.000 0.000 0.293 77 R C -1.872 174.347 176.300 -0.136 0.000 1.124 77 R CA -0.417 55.609 56.100 -0.124 0.000 0.945 77 R CB 2.246 32.495 30.300 -0.085 0.000 1.195 77 R HN 0.078 nan 8.270 nan 0.000 0.433 78 V N 3.808 123.656 119.914 -0.111 0.000 2.555 78 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 78 V C 0.396 176.471 176.094 -0.032 0.000 1.044 78 V CA 0.142 62.388 62.300 -0.089 0.000 1.026 78 V CB 1.111 32.898 31.823 -0.060 0.000 0.981 78 V HN 0.586 nan 8.190 nan 0.000 0.480 79 E N 2.611 122.815 120.200 0.006 0.000 2.249 79 E HA 0.556 4.906 4.350 -0.000 0.000 0.263 79 E C 1.015 177.654 176.600 0.066 0.000 0.950 79 E CA -0.221 56.200 56.400 0.036 0.000 0.827 79 E CB 1.887 31.618 29.700 0.052 0.000 1.220 79 E HN 0.554 nan 8.360 nan 0.000 0.411 80 A N 1.473 124.326 122.820 0.055 0.000 1.917 80 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 80 A C 1.508 179.144 177.584 0.086 0.000 1.182 80 A CA 1.859 53.932 52.037 0.060 0.000 0.633 80 A CB -0.436 18.588 19.000 0.041 0.000 0.819 80 A HN 0.513 nan 8.150 nan 0.000 0.448 81 E N 0.345 120.603 120.200 0.097 0.000 2.472 81 E HA -0.063 4.286 4.350 -0.000 0.000 0.200 81 E C 0.590 177.289 176.600 0.164 0.000 1.046 81 E CA 0.945 57.411 56.400 0.110 0.000 0.871 81 E CB -0.131 29.630 29.700 0.102 0.000 0.806 81 E HN 0.579 nan 8.360 nan 0.000 0.533 82 D N -0.705 119.826 120.400 0.218 0.000 2.360 82 D HA 0.036 4.676 4.640 -0.000 0.000 0.210 82 D C -0.200 176.305 176.300 0.341 0.000 1.047 82 D CA -0.105 54.117 54.000 0.371 0.000 0.854 82 D CB 0.200 41.217 40.800 0.362 0.000 0.936 82 D HN 0.086 nan 8.370 nan 0.000 0.514 83 L N 0.605 121.953 121.223 0.209 0.000 2.455 83 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 83 L C 1.284 178.234 176.870 0.134 0.000 1.174 83 L CA 0.799 55.749 54.840 0.183 0.000 0.869 83 L CB 0.441 42.573 42.059 0.120 0.000 1.130 83 L HN 0.166 nan 8.230 nan 0.000 0.474 84 G N 2.146 111.030 108.800 0.141 0.000 2.350 84 G HA2 0.253 4.213 3.960 -0.000 0.000 0.276 84 G HA3 0.253 4.213 3.960 -0.000 0.000 0.276 84 G C -1.853 173.067 174.900 0.034 0.000 1.313 84 G CA -0.623 44.502 45.100 0.042 0.000 0.903 84 G HN 0.304 nan 8.290 nan 0.000 0.490 85 V N 1.089 120.967 119.914 -0.061 0.000 2.347 85 V HA 0.540 4.659 4.120 -0.000 0.000 0.280 85 V C -0.906 175.056 176.094 -0.220 0.000 1.021 85 V CA -0.547 61.683 62.300 -0.117 0.000 0.847 85 V CB 0.669 32.398 31.823 -0.156 0.000 0.990 85 V HN 0.541 nan 8.190 nan 0.000 0.444 86 Y N 4.464 124.705 120.300 -0.098 0.000 2.308 86 Y HA 0.637 5.187 4.550 -0.000 0.000 0.329 86 Y C -0.251 175.631 175.900 -0.029 0.000 1.111 86 Y CA -0.346 57.826 58.100 0.120 0.000 1.179 86 Y CB 1.399 39.991 38.460 0.219 0.000 1.201 86 Y HN 0.515 nan 8.280 nan 0.000 0.483 87 F N 2.197 122.483 119.950 0.560 0.000 2.539 87 F HA 0.442 4.969 4.527 -0.000 0.000 0.318 87 F C -0.016 176.024 175.800 0.400 0.000 1.135 87 F CA -1.240 57.029 58.000 0.447 0.000 0.915 87 F CB 0.936 40.191 39.000 0.426 0.000 1.176 87 F HN 0.568 nan 8.300 nan 0.000 0.440 88 c N 0.723 119.406 118.600 0.138 0.000 2.480 88 c HA 0.887 5.457 4.570 -0.000 0.000 0.358 88 c C 0.278 174.300 174.090 -0.113 0.000 1.309 88 c CA -0.661 55.389 56.329 -0.465 0.000 2.465 88 c CB 1.100 42.928 42.510 -1.136 0.000 2.379 88 c HN 0.879 nan 8.230 nan 0.000 0.642 89 S N 0.661 116.174 115.700 -0.311 0.000 2.548 89 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 89 S C -1.524 172.836 174.600 -0.401 0.000 1.150 89 S CA -0.368 57.594 58.200 -0.396 0.000 0.907 89 S CB 1.354 64.258 63.200 -0.494 0.000 1.108 89 S HN 1.149 nan 8.310 nan 0.000 0.459 90 Q N 2.411 121.999 119.800 -0.353 0.000 2.307 90 Q HA 0.706 5.046 4.340 -0.000 0.000 0.262 90 Q C 0.447 176.332 176.000 -0.192 0.000 0.961 90 Q CA -0.333 55.295 55.803 -0.292 0.000 0.882 90 Q CB 1.171 29.799 28.738 -0.183 0.000 1.264 90 Q HN 0.655 nan 8.270 nan 0.000 0.446 91 G N 1.800 110.466 108.800 -0.224 0.000 3.393 91 G HA2 0.061 4.021 3.960 -0.000 0.000 0.255 91 G HA3 0.061 4.021 3.960 -0.000 0.000 0.255 91 G C 0.390 175.086 174.900 -0.341 0.000 1.097 91 G CA 0.118 44.972 45.100 -0.410 0.000 0.780 91 G HN 0.660 nan 8.290 nan 0.000 0.540 92 T N 0.266 114.737 114.554 -0.139 0.000 2.809 92 T HA 0.053 4.402 4.350 -0.000 0.000 0.260 92 T C 0.442 174.922 174.700 -0.365 0.000 1.039 92 T CA 0.827 62.790 62.100 -0.228 0.000 1.141 92 T CB -0.075 68.664 68.868 -0.215 0.000 0.869 92 T HN 0.428 nan 8.240 nan 0.000 0.437 93 H N -0.442 118.715 119.070 0.145 0.000 2.495 93 H HA 0.558 5.114 4.556 -0.000 0.000 0.348 93 H C -0.829 174.556 175.328 0.095 0.000 1.113 93 H CA -0.787 55.327 56.048 0.110 0.000 1.195 93 H CB 1.416 31.205 29.762 0.045 0.000 1.521 93 H HN -0.079 nan 8.280 nan 0.000 0.509 94 V N 5.417 125.364 119.914 0.054 0.000 2.488 94 V HA 0.161 4.281 4.120 -0.000 0.000 0.277 94 V C -1.654 174.368 176.094 -0.120 0.000 1.046 94 V CA -1.152 60.991 62.300 -0.260 0.000 0.986 94 V CB 0.618 32.290 31.823 -0.251 0.000 0.989 94 V HN 0.733 nan 8.190 nan 0.000 0.475 95 P HA 0.372 nan 4.420 nan 0.000 0.286 95 P C -1.308 175.876 177.300 -0.193 0.000 1.261 95 P CA -0.612 62.308 63.100 -0.300 0.000 0.821 95 P CB 0.648 32.251 31.700 -0.162 0.000 1.013 96 Y N 0.496 120.777 120.300 -0.032 0.000 2.411 96 Y HA 0.362 4.912 4.550 -0.000 0.000 0.333 96 Y C 1.601 177.439 175.900 -0.102 0.000 1.186 96 Y CA -0.098 57.943 58.100 -0.098 0.000 1.381 96 Y CB -0.040 38.346 38.460 -0.124 0.000 1.273 96 Y HN 0.362 nan 8.280 nan 0.000 0.546 97 T N -0.551 113.969 114.554 -0.055 0.000 2.907 97 T HA 0.828 5.178 4.350 -0.000 0.000 0.290 97 T C -1.181 173.317 174.700 -0.337 0.000 1.066 97 T CA -0.977 61.089 62.100 -0.057 0.000 1.012 97 T CB 1.669 70.541 68.868 0.006 0.000 1.184 97 T HN 0.248 nan 8.240 nan 0.000 0.522 98 F N -0.342 119.619 119.950 0.019 0.000 2.576 98 F HA 0.660 5.187 4.527 -0.000 0.000 0.313 98 F C 1.037 176.906 175.800 0.115 0.000 1.078 98 F CA -0.725 57.304 58.000 0.048 0.000 0.921 98 F CB 2.032 40.999 39.000 -0.056 0.000 1.232 98 F HN 1.051 nan 8.300 nan 0.000 0.459 99 G N 0.415 109.400 108.800 0.309 0.000 2.699 99 G HA2 0.327 4.287 3.960 -0.000 0.000 0.246 99 G HA3 0.327 4.287 3.960 -0.000 0.000 0.246 99 G C 1.034 176.171 174.900 0.395 0.000 1.219 99 G CA -0.087 45.176 45.100 0.271 0.000 0.866 99 G HN 0.986 nan 8.290 nan 0.000 0.572 100 G N -1.141 107.799 108.800 0.234 0.000 2.598 100 G HA2 0.464 4.424 3.960 -0.000 0.000 0.215 100 G HA3 0.464 4.424 3.960 -0.000 0.000 0.215 100 G C 0.981 175.957 174.900 0.127 0.000 1.131 100 G CA 0.962 46.188 45.100 0.210 0.000 0.785 100 G HN 2.017 nan 8.290 nan 0.000 0.539 101 G N -2.208 106.538 108.800 -0.091 0.000 2.697 101 G HA2 0.239 4.199 3.960 -0.000 0.000 0.686 101 G HA3 0.239 4.199 3.960 -0.000 0.000 0.686 101 G C -0.703 174.077 174.900 -0.199 0.000 1.179 101 G CA -0.382 44.374 45.100 -0.574 0.000 0.765 101 G HN 0.608 nan 8.290 nan 0.000 0.649 102 T N 1.335 115.804 114.554 -0.142 0.000 2.928 102 T HA 0.543 4.892 4.350 -0.000 0.000 0.296 102 T C -0.057 174.677 174.700 0.056 0.000 1.000 102 T CA -0.633 61.476 62.100 0.014 0.000 0.989 102 T CB 1.733 70.661 68.868 0.100 0.000 1.005 102 T HN 0.722 nan 8.240 nan 0.000 0.442 103 K N 3.587 124.012 120.400 0.041 0.000 2.264 103 K HA 0.509 4.829 4.320 -0.000 0.000 0.277 103 K C -0.867 175.809 176.600 0.126 0.000 1.067 103 K CA -0.772 55.560 56.287 0.075 0.000 0.900 103 K CB 0.469 32.988 32.500 0.031 0.000 1.124 103 K HN 0.328 nan 8.250 nan 0.000 0.469 104 L N 5.454 126.799 121.223 0.204 0.000 2.264 104 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 104 L C -0.696 176.276 176.870 0.170 0.000 1.044 104 L CA 0.469 55.419 54.840 0.184 0.000 0.807 104 L CB 0.705 42.934 42.059 0.284 0.000 1.192 104 L HN 0.833 nan 8.230 nan 0.000 0.425 105 E N 4.193 124.483 120.200 0.151 0.000 2.456 105 E HA 0.437 4.786 4.350 -0.000 0.000 0.276 105 E C -1.502 175.184 176.600 0.144 0.000 0.981 105 E CA -1.121 55.379 56.400 0.167 0.000 0.814 105 E CB 0.927 30.772 29.700 0.242 0.000 1.382 105 E HN 0.224 nan 8.360 nan 0.000 0.459 106 L N 1.863 123.155 121.223 0.116 0.000 2.380 106 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 106 L C 0.427 177.319 176.870 0.037 0.000 1.138 106 L CA 0.063 54.933 54.840 0.050 0.000 0.832 106 L CB 0.074 42.122 42.059 -0.018 0.000 1.124 106 L HN 0.651 nan 8.230 nan 0.000 0.454 107 K N 4.067 124.464 120.400 -0.005 0.000 2.172 107 K HA 0.737 5.057 4.320 -0.000 0.000 0.276 107 K C -0.359 176.088 176.600 -0.254 0.000 1.013 107 K CA -0.752 55.511 56.287 -0.040 0.000 0.913 107 K CB 1.512 34.054 32.500 0.070 0.000 1.055 107 K HN 0.740 nan 8.250 nan 0.000 0.461 108 R N 0.999 121.161 120.500 -0.563 0.000 2.846 108 R HA 0.623 4.963 4.340 -0.000 0.000 0.263 108 R C -1.203 174.937 176.300 -0.266 0.000 1.080 108 R CA -1.118 54.724 56.100 -0.431 0.000 0.961 108 R CB 0.748 30.737 30.300 -0.518 0.000 1.231 108 R HN 0.584 nan 8.270 nan 0.000 0.465 109 A N 1.129 123.885 122.820 -0.106 0.000 2.511 109 A HA 0.152 4.472 4.320 -0.000 0.000 0.242 109 A C -0.577 177.099 177.584 0.152 0.000 1.069 109 A CA -0.115 51.942 52.037 0.032 0.000 0.763 109 A CB -0.271 18.746 19.000 0.028 0.000 1.001 109 A HN 0.636 nan 8.150 nan 0.000 0.498 110 D N 0.844 121.396 120.400 0.253 0.000 2.583 110 D HA 0.348 4.987 4.640 -0.000 0.000 0.232 110 D C 0.228 176.702 176.300 0.290 0.000 1.128 110 D CA 1.730 55.940 54.000 0.350 0.000 0.859 110 D CB 0.559 41.503 40.800 0.240 0.000 1.169 110 D HN 0.742 nan 8.370 nan 0.000 0.481 111 A N 1.496 124.541 122.820 0.375 0.000 2.374 111 A HA 0.691 5.011 4.320 -0.000 0.000 0.305 111 A C -0.298 177.457 177.584 0.284 0.000 1.053 111 A CA -0.698 51.502 52.037 0.273 0.000 0.726 111 A CB 1.481 20.618 19.000 0.229 0.000 1.229 111 A HN 0.551 nan 8.150 nan 0.000 0.431 112 A N 3.864 126.793 122.820 0.181 0.000 2.388 112 A HA 0.701 5.021 4.320 -0.000 0.000 0.257 112 A C -2.273 175.343 177.584 0.053 0.000 1.095 112 A CA -1.384 50.703 52.037 0.083 0.000 0.791 112 A CB -0.325 18.724 19.000 0.082 0.000 1.029 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.112 nan 4.420 nan 0.000 0.271 113 P C -0.379 176.933 177.300 0.020 0.000 1.216 113 P CA 0.199 63.309 63.100 0.015 0.000 0.771 113 P CB 0.323 31.893 31.700 -0.216 0.000 0.864 114 T N 2.908 117.503 114.554 0.068 0.000 2.738 114 T HA 0.204 4.554 4.350 -0.000 0.000 0.294 114 T C 0.401 175.137 174.700 0.059 0.000 0.914 114 T CA -0.217 61.916 62.100 0.056 0.000 1.052 114 T CB -0.230 68.682 68.868 0.074 0.000 0.897 114 T HN 0.105 nan 8.240 nan 0.000 0.522 115 V N 3.984 123.906 119.914 0.014 0.000 2.406 115 V HA 0.384 4.504 4.120 -0.000 0.000 0.272 115 V C 0.386 176.482 176.094 0.003 0.000 1.043 115 V CA -0.560 61.739 62.300 -0.003 0.000 0.915 115 V CB 1.231 33.011 31.823 -0.072 0.000 0.988 115 V HN 0.847 nan 8.190 nan 0.000 0.466 116 S N 5.517 121.248 115.700 0.050 0.000 2.519 116 S HA 0.657 5.126 4.470 -0.000 0.000 0.309 116 S C -0.512 173.988 174.600 -0.168 0.000 1.100 116 S CA -0.392 57.775 58.200 -0.055 0.000 1.059 116 S CB 1.578 64.878 63.200 0.166 0.000 1.008 116 S HN 0.678 nan 8.310 nan 0.000 0.478 117 I N 3.481 123.843 120.570 -0.348 0.000 2.441 117 I HA 0.604 4.774 4.170 -0.000 0.000 0.295 117 I C -1.808 174.029 176.117 -0.467 0.000 0.994 117 I CA -1.044 60.172 61.300 -0.141 0.000 1.144 117 I CB 0.864 38.925 38.000 0.101 0.000 1.314 117 I HN 0.506 nan 8.210 nan 0.000 0.445 118 F N 7.404 127.382 119.950 0.047 0.000 2.529 118 F HA 0.555 5.082 4.527 -0.000 0.000 0.320 118 F C -2.266 173.402 175.800 -0.220 0.000 1.118 118 F CA -2.609 55.321 58.000 -0.116 0.000 0.915 118 F CB 1.168 40.084 39.000 -0.141 0.000 1.161 118 F HN 0.252 nan 8.300 nan 0.000 0.445 119 P HA 0.216 nan 4.420 nan 0.000 0.274 119 P C -2.627 174.466 177.300 -0.344 0.000 1.237 119 P CA -1.508 61.187 63.100 -0.675 0.000 0.793 119 P CB -0.039 30.990 31.700 -1.117 0.000 0.977 120 P HA -0.068 nan 4.420 nan 0.000 0.263 120 P C 0.248 177.391 177.300 -0.261 0.000 1.168 120 P CA 0.697 63.548 63.100 -0.415 0.000 0.759 120 P CB -0.042 31.230 31.700 -0.713 0.000 0.782 121 S N 1.202 116.792 115.700 -0.183 0.000 2.592 121 S HA 0.114 4.583 4.470 -0.000 0.000 0.271 121 S C 1.469 176.009 174.600 -0.101 0.000 1.326 121 S CA 0.179 58.307 58.200 -0.118 0.000 1.024 121 S CB 0.563 63.705 63.200 -0.097 0.000 0.921 121 S HN 0.470 nan 8.310 nan 0.000 0.527 122 S N 1.480 117.141 115.700 -0.065 0.000 2.399 122 S HA -0.166 4.303 4.470 -0.000 0.000 0.231 122 S C 1.338 175.913 174.600 -0.042 0.000 1.022 122 S CA 1.186 59.361 58.200 -0.042 0.000 0.983 122 S CB -0.853 62.332 63.200 -0.024 0.000 0.803 122 S HN 0.810 nan 8.310 nan 0.000 0.480 123 E N 1.589 121.762 120.200 -0.046 0.000 2.130 123 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 123 E C 2.179 178.749 176.600 -0.050 0.000 0.998 123 E CA 1.607 57.982 56.400 -0.042 0.000 0.806 123 E CB -0.363 29.312 29.700 -0.042 0.000 0.738 123 E HN 0.806 nan 8.360 nan 0.000 0.459 124 Q N -0.090 119.668 119.800 -0.070 0.000 2.123 124 Q HA -0.017 4.323 4.340 -0.000 0.000 0.196 124 Q C 2.126 178.081 176.000 -0.074 0.000 0.958 124 Q CA 0.521 56.276 55.803 -0.080 0.000 0.841 124 Q CB 0.040 28.709 28.738 -0.115 0.000 0.915 124 Q HN 0.285 nan 8.270 nan 0.000 0.455 125 L N 0.267 121.442 121.223 -0.080 0.000 2.046 125 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 125 L C 2.432 179.290 176.870 -0.020 0.000 1.077 125 L CA 1.500 56.309 54.840 -0.052 0.000 0.747 125 L CB -0.680 41.357 42.059 -0.036 0.000 0.896 125 L HN 0.247 nan 8.230 nan 0.000 0.432 126 T N -0.744 113.798 114.554 -0.020 0.000 2.792 126 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 126 T C 1.769 176.461 174.700 -0.014 0.000 1.059 126 T CA 1.789 63.882 62.100 -0.013 0.000 1.136 126 T CB -0.231 68.627 68.868 -0.016 0.000 0.846 126 T HN 0.573 nan 8.240 nan 0.000 0.489 127 S N -0.732 114.955 115.700 -0.022 0.000 2.539 127 S HA 0.452 4.921 4.470 -0.000 0.000 0.221 127 S C 1.560 176.150 174.600 -0.016 0.000 0.987 127 S CA 0.538 58.727 58.200 -0.019 0.000 0.929 127 S CB 0.433 63.617 63.200 -0.025 0.000 0.832 127 S HN 0.677 nan 8.310 nan 0.000 0.492 128 G N -0.052 108.740 108.800 -0.013 0.000 2.141 128 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.242 128 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.242 128 G C 0.320 175.211 174.900 -0.014 0.000 0.982 128 G CA -0.217 44.880 45.100 -0.005 0.000 0.662 128 G HN 1.175 nan 8.290 nan 0.000 0.527 129 G N -1.083 107.694 108.800 -0.038 0.000 2.473 129 G HA2 0.908 4.868 3.960 -0.000 0.000 0.321 129 G HA3 0.908 4.868 3.960 -0.000 0.000 0.321 129 G C -0.422 174.410 174.900 -0.112 0.000 1.200 129 G CA -0.141 44.922 45.100 -0.061 0.000 0.963 129 G HN 1.697 nan 8.290 nan 0.000 0.483 130 A N 0.630 123.357 122.820 -0.156 0.000 2.547 130 A HA 0.671 4.991 4.320 -0.000 0.000 0.279 130 A C -0.344 177.054 177.584 -0.309 0.000 1.088 130 A CA -0.461 51.386 52.037 -0.316 0.000 0.796 130 A CB 1.063 19.794 19.000 -0.449 0.000 1.308 130 A HN 0.717 nan 8.150 nan 0.000 0.415 131 S N 1.151 116.678 115.700 -0.288 0.000 2.442 131 S HA 0.542 5.011 4.470 -0.000 0.000 0.297 131 S C 0.015 174.454 174.600 -0.269 0.000 1.131 131 S CA -0.476 57.577 58.200 -0.245 0.000 1.092 131 S CB 1.289 64.383 63.200 -0.176 0.000 0.998 131 S HN 0.650 nan 8.310 nan 0.000 0.478 132 V N 4.196 123.944 119.914 -0.277 0.000 2.394 132 V HA 0.449 4.568 4.120 -0.000 0.000 0.282 132 V C -0.106 175.951 176.094 -0.062 0.000 1.031 132 V CA -0.673 61.542 62.300 -0.142 0.000 0.881 132 V CB 1.212 32.983 31.823 -0.086 0.000 0.982 132 V HN 0.645 nan 8.190 nan 0.000 0.451 133 V N 3.688 123.680 119.914 0.130 0.000 2.513 133 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 133 V C -0.220 176.031 176.094 0.261 0.000 1.035 133 V CA -0.475 61.879 62.300 0.091 0.000 0.889 133 V CB 1.825 33.497 31.823 -0.252 0.000 0.988 133 V HN 0.997 nan 8.190 nan 0.000 0.440 134 c N 6.121 124.834 118.600 0.190 0.000 2.346 134 c HA 0.671 5.241 4.570 -0.000 0.000 0.326 134 c C -0.659 173.423 174.090 -0.013 0.000 1.224 134 c CA -0.716 55.655 56.329 0.070 0.000 1.408 134 c CB -0.340 42.147 42.510 -0.039 0.000 2.089 134 c HN 0.671 nan 8.230 nan 0.000 0.456 135 F N 6.138 126.218 119.950 0.217 0.000 2.420 135 F HA 0.565 5.092 4.527 -0.000 0.000 0.352 135 F C 0.087 175.923 175.800 0.060 0.000 1.108 135 F CA -0.766 57.318 58.000 0.139 0.000 1.162 135 F CB 0.906 40.024 39.000 0.197 0.000 1.118 135 F HN 0.274 nan 8.300 nan 0.000 0.510 136 L N 5.036 126.391 121.223 0.220 0.000 2.337 136 L HA 0.389 4.728 4.340 -0.000 0.000 0.269 136 L C -0.431 176.594 176.870 0.259 0.000 1.018 136 L CA -0.390 54.503 54.840 0.088 0.000 0.876 136 L CB 0.365 42.322 42.059 -0.169 0.000 1.236 136 L HN 0.393 nan 8.230 nan 0.000 0.436 137 N N 2.158 121.005 118.700 0.246 0.000 2.443 137 N HA 0.353 5.093 4.740 -0.000 0.000 0.295 137 N C -0.112 175.556 175.510 0.262 0.000 1.076 137 N CA -0.651 52.541 53.050 0.237 0.000 0.919 137 N CB 1.165 39.723 38.487 0.119 0.000 1.176 137 N HN 0.424 nan 8.380 nan 0.000 0.487 138 N N -0.277 118.518 118.700 0.159 0.000 2.756 138 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 138 N C -1.266 174.334 175.510 0.151 0.000 1.062 138 N CA 0.531 53.621 53.050 0.067 0.000 0.696 138 N CB -1.580 36.940 38.487 0.056 0.000 0.946 138 N HN 0.490 nan 8.380 nan 0.000 0.548 139 F N -1.849 118.159 119.950 0.096 0.000 2.541 139 F HA 0.849 5.376 4.527 -0.000 0.000 0.331 139 F C -0.245 175.732 175.800 0.294 0.000 1.057 139 F CA -1.370 56.669 58.000 0.065 0.000 0.975 139 F CB 1.183 40.061 39.000 -0.203 0.000 1.246 139 F HN -0.000 nan 8.300 nan 0.000 0.484 140 Y N 1.834 122.389 120.300 0.425 0.000 2.474 140 Y HA 0.458 5.008 4.550 -0.000 0.000 0.326 140 Y C -2.938 173.294 175.900 0.553 0.000 1.160 140 Y CA -2.319 56.032 58.100 0.419 0.000 1.056 140 Y CB 2.199 40.788 38.460 0.215 0.000 1.330 140 Y HN 0.505 nan 8.280 nan 0.000 0.447 141 P HA 0.079 nan 4.420 nan 0.000 0.275 141 P C -0.132 177.145 177.300 -0.039 0.000 1.270 141 P CA 0.036 62.686 63.100 -0.751 0.000 0.791 141 P CB 0.880 32.302 31.700 -0.464 0.000 1.089 142 K N -0.749 119.497 120.400 -0.256 0.000 2.147 142 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 142 K C -0.072 176.668 176.600 0.233 0.000 1.049 142 K CA 1.148 57.283 56.287 -0.254 0.000 0.936 142 K CB -0.863 31.098 32.500 -0.898 0.000 0.722 142 K HN 0.215 nan 8.250 nan 0.000 0.446 143 D N 1.122 121.585 120.400 0.105 0.000 2.434 143 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 143 D C -0.858 175.628 176.300 0.312 0.000 1.185 143 D CA 0.562 54.646 54.000 0.140 0.000 0.886 143 D CB 0.567 41.367 40.800 0.000 0.000 1.148 143 D HN 0.225 nan 8.370 nan 0.000 0.483 144 I N 2.341 123.101 120.570 0.316 0.000 2.775 144 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 144 I C -1.396 174.816 176.117 0.160 0.000 1.287 144 I CA -0.808 60.602 61.300 0.185 0.000 1.029 144 I CB 1.706 39.616 38.000 -0.150 0.000 1.282 144 I HN 0.271 nan 8.210 nan 0.000 0.426 145 N N 4.941 123.677 118.700 0.059 0.000 2.314 145 N HA 0.574 5.314 4.740 -0.000 0.000 0.294 145 N C -1.433 174.056 175.510 -0.035 0.000 1.029 145 N CA -0.471 52.609 53.050 0.051 0.000 0.845 145 N CB 2.896 41.412 38.487 0.048 0.000 1.321 145 N HN 0.218 nan 8.380 nan 0.000 0.481 146 V N 1.950 121.841 119.914 -0.038 0.000 2.448 146 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 146 V C -0.952 175.082 176.094 -0.101 0.000 1.025 146 V CA -0.564 61.652 62.300 -0.140 0.000 0.859 146 V CB 1.197 32.891 31.823 -0.215 0.000 0.988 146 V HN 0.630 nan 8.190 nan 0.000 0.431 147 K N 6.291 126.587 120.400 -0.172 0.000 2.323 147 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 147 K C -1.606 174.876 176.600 -0.197 0.000 0.947 147 K CA -0.628 55.604 56.287 -0.091 0.000 0.819 147 K CB 1.167 33.630 32.500 -0.062 0.000 1.109 147 K HN 0.734 nan 8.250 nan 0.000 0.429 148 W N 3.699 124.985 121.300 -0.024 0.000 2.365 148 W HA 0.355 5.015 4.660 -0.000 0.000 0.316 148 W C -0.092 176.393 176.519 -0.057 0.000 1.164 148 W CA -0.511 56.817 57.345 -0.029 0.000 1.204 148 W CB 1.266 30.726 29.460 -0.001 0.000 1.213 148 W HN 0.285 nan 8.180 nan 0.000 0.539 149 K N 4.033 124.517 120.400 0.139 0.000 2.345 149 K HA 0.571 4.891 4.320 -0.000 0.000 0.255 149 K C -0.931 175.622 176.600 -0.079 0.000 0.934 149 K CA -0.779 55.508 56.287 -0.000 0.000 0.801 149 K CB 1.825 34.290 32.500 -0.058 0.000 1.137 149 K HN 0.343 nan 8.250 nan 0.000 0.424 150 I N 2.908 123.361 120.570 -0.194 0.000 2.382 150 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 150 I C -0.573 175.315 176.117 -0.382 0.000 1.007 150 I CA -0.587 60.438 61.300 -0.457 0.000 1.142 150 I CB 1.498 39.186 38.000 -0.521 0.000 1.289 150 I HN 0.632 nan 8.210 nan 0.000 0.453 151 D N 5.743 125.932 120.400 -0.351 0.000 2.704 151 D HA -0.203 4.437 4.640 -0.000 0.000 0.232 151 D C 1.234 177.456 176.300 -0.131 0.000 1.183 151 D CA 1.620 55.511 54.000 -0.182 0.000 0.647 151 D CB -0.734 40.027 40.800 -0.065 0.000 1.013 151 D HN 1.156 nan 8.370 nan 0.000 0.415 152 G N -1.001 107.718 108.800 -0.134 0.000 2.189 152 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 152 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 152 G C 0.338 175.193 174.900 -0.074 0.000 0.975 152 G CA 0.627 45.673 45.100 -0.090 0.000 0.644 152 G HN 0.628 nan 8.290 nan 0.000 0.537 153 S N 0.384 116.031 115.700 -0.088 0.000 2.437 153 S HA 0.519 4.989 4.470 -0.000 0.000 0.305 153 S C 0.001 174.567 174.600 -0.056 0.000 1.109 153 S CA -0.617 57.544 58.200 -0.066 0.000 1.099 153 S CB 2.220 65.379 63.200 -0.069 0.000 1.004 153 S HN 0.461 nan 8.310 nan 0.000 0.475 154 E N 1.659 121.844 120.200 -0.025 0.000 2.414 154 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 154 E C -0.134 176.475 176.600 0.015 0.000 1.000 154 E CA -0.124 56.281 56.400 0.007 0.000 0.914 154 E CB 0.462 30.172 29.700 0.016 0.000 0.948 154 E HN 0.366 nan 8.360 nan 0.000 0.444 155 R N 3.015 123.551 120.500 0.059 0.000 2.360 155 R HA 0.113 4.453 4.340 -0.000 0.000 0.318 155 R C 0.365 176.717 176.300 0.086 0.000 0.950 155 R CA -0.071 56.057 56.100 0.048 0.000 0.837 155 R CB 0.844 31.158 30.300 0.024 0.000 1.165 155 R HN 0.579 nan 8.270 nan 0.000 0.458 156 Q N 1.950 121.783 119.800 0.054 0.000 2.324 156 Q HA 0.164 4.504 4.340 -0.000 0.000 0.207 156 Q C -0.324 175.701 176.000 0.042 0.000 0.928 156 Q CA 0.281 56.124 55.803 0.067 0.000 0.890 156 Q CB 0.149 28.919 28.738 0.054 0.000 1.001 156 Q HN 0.490 nan 8.270 nan 0.000 0.517 157 N N 0.624 119.334 118.700 0.016 0.000 2.514 157 N HA 0.365 5.105 4.740 -0.000 0.000 0.277 157 N C 0.498 175.990 175.510 -0.029 0.000 1.126 157 N CA 0.919 53.970 53.050 0.001 0.000 0.978 157 N CB 1.183 39.672 38.487 0.003 0.000 1.106 157 N HN 0.364 nan 8.380 nan 0.000 0.461 158 G N -0.436 108.345 108.800 -0.032 0.000 2.176 158 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 158 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 158 G C -0.446 174.397 174.900 -0.095 0.000 0.986 158 G CA -0.096 44.964 45.100 -0.068 0.000 0.643 158 G HN 0.471 nan 8.290 nan 0.000 0.522 159 V N 1.551 121.435 119.914 -0.049 0.000 2.394 159 V HA 0.727 4.847 4.120 -0.000 0.000 0.282 159 V C 0.381 176.499 176.094 0.040 0.000 1.031 159 V CA -0.550 61.731 62.300 -0.031 0.000 0.881 159 V CB 1.679 33.537 31.823 0.059 0.000 0.982 159 V HN 0.285 nan 8.190 nan 0.000 0.451 160 L N 5.207 126.454 121.223 0.041 0.000 2.376 160 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 160 L C -0.574 176.353 176.870 0.095 0.000 0.987 160 L CA -0.425 54.459 54.840 0.073 0.000 0.828 160 L CB 1.978 44.065 42.059 0.046 0.000 1.249 160 L HN 0.581 nan 8.230 nan 0.000 0.409 161 N N 1.587 120.364 118.700 0.127 0.000 2.362 161 N HA 0.424 5.164 4.740 -0.000 0.000 0.298 161 N C -1.109 174.479 175.510 0.131 0.000 1.048 161 N CA -0.354 52.726 53.050 0.049 0.000 0.858 161 N CB 2.365 40.861 38.487 0.016 0.000 1.218 161 N HN 0.371 nan 8.380 nan 0.000 0.488 162 S N 1.992 117.708 115.700 0.026 0.000 2.647 162 S HA 0.472 4.942 4.470 -0.000 0.000 0.300 162 S C -1.214 173.505 174.600 0.198 0.000 1.129 162 S CA -0.768 57.562 58.200 0.217 0.000 1.029 162 S CB 0.544 63.847 63.200 0.172 0.000 1.007 162 S HN 0.399 nan 8.310 nan 0.000 0.484 163 W N 3.562 124.958 121.300 0.160 0.000 2.449 163 W HA 0.298 4.958 4.660 -0.000 0.000 0.331 163 W C 0.956 177.578 176.519 0.172 0.000 1.119 163 W CA -0.885 56.577 57.345 0.195 0.000 1.240 163 W CB 1.587 31.158 29.460 0.185 0.000 1.251 163 W HN 0.718 nan 8.180 nan 0.000 0.576 164 T N -1.162 113.627 114.554 0.392 0.000 2.788 164 T HA 0.081 4.431 4.350 -0.000 0.000 0.287 164 T C 0.026 174.944 174.700 0.363 0.000 1.007 164 T CA -0.538 61.725 62.100 0.272 0.000 1.005 164 T CB 1.638 70.592 68.868 0.142 0.000 1.012 164 T HN 0.246 nan 8.240 nan 0.000 0.530 165 D N -0.239 120.299 120.400 0.232 0.000 2.387 165 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 165 D C 0.205 176.487 176.300 -0.030 0.000 1.141 165 D CA -0.368 53.779 54.000 0.245 0.000 0.987 165 D CB 1.014 41.909 40.800 0.159 0.000 1.116 165 D HN 0.668 nan 8.370 nan 0.000 0.491 166 Q N 1.159 120.833 119.800 -0.209 0.000 2.283 166 Q HA -0.095 4.245 4.340 -0.000 0.000 0.301 166 Q C -0.750 175.034 176.000 -0.360 0.000 1.063 166 Q CA 0.278 55.652 55.803 -0.714 0.000 0.952 166 Q CB 0.413 28.930 28.738 -0.369 0.000 1.166 166 Q HN 0.289 nan 8.270 nan 0.000 0.381 167 D N 1.297 121.464 120.400 -0.387 0.000 2.424 167 D HA -0.042 4.598 4.640 -0.000 0.000 0.244 167 D C 1.013 177.227 176.300 -0.142 0.000 1.134 167 D CA 0.657 54.534 54.000 -0.204 0.000 0.881 167 D CB 0.916 41.609 40.800 -0.178 0.000 1.191 167 D HN 0.580 nan 8.370 nan 0.000 0.445 168 S N 3.407 119.052 115.700 -0.091 0.000 2.383 168 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 168 S C 1.427 175.991 174.600 -0.060 0.000 1.026 168 S CA 0.796 58.959 58.200 -0.061 0.000 0.981 168 S CB -0.128 63.049 63.200 -0.039 0.000 0.818 168 S HN 0.519 nan 8.310 nan 0.000 0.472 169 K N 1.444 121.806 120.400 -0.063 0.000 2.021 169 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 169 K C 1.432 177.992 176.600 -0.067 0.000 1.047 169 K CA 1.406 57.660 56.287 -0.056 0.000 0.943 169 K CB -0.210 32.262 32.500 -0.046 0.000 0.725 169 K HN 0.626 nan 8.250 nan 0.000 0.439 170 D N -1.071 119.279 120.400 -0.084 0.000 2.433 170 D HA 0.084 4.724 4.640 -0.000 0.000 0.211 170 D C -0.121 176.102 176.300 -0.127 0.000 1.114 170 D CA -0.064 53.883 54.000 -0.088 0.000 0.837 170 D CB 0.648 41.409 40.800 -0.064 0.000 0.984 170 D HN -0.086 nan 8.370 nan 0.000 0.505 171 S N -1.289 114.320 115.700 -0.152 0.000 3.382 171 S HA -0.164 4.305 4.470 -0.000 0.000 0.293 171 S C 0.395 174.876 174.600 -0.198 0.000 1.262 171 S CA 1.076 59.161 58.200 -0.192 0.000 0.969 171 S CB -2.055 61.015 63.200 -0.217 0.000 1.136 171 S HN 0.596 nan 8.310 nan 0.000 0.635 172 T N 0.090 114.522 114.554 -0.203 0.000 2.927 172 T HA 0.662 5.011 4.350 -0.000 0.000 0.281 172 T C -0.531 173.898 174.700 -0.453 0.000 0.998 172 T CA -0.146 61.866 62.100 -0.147 0.000 1.019 172 T CB 0.451 69.269 68.868 -0.083 0.000 1.061 172 T HN 0.198 nan 8.240 nan 0.000 0.518 173 Y N 0.278 120.378 120.300 -0.332 0.000 2.509 173 Y HA 0.580 5.130 4.550 -0.000 0.000 0.341 173 Y C 0.546 175.973 175.900 -0.789 0.000 1.038 173 Y CA -0.608 57.174 58.100 -0.530 0.000 1.089 173 Y CB 2.102 40.179 38.460 -0.638 0.000 1.241 173 Y HN 0.507 nan 8.280 nan 0.000 0.468 174 S N 2.595 118.247 115.700 -0.079 0.000 2.599 174 S HA 0.818 5.288 4.470 -0.000 0.000 0.294 174 S C -1.172 173.600 174.600 0.286 0.000 1.094 174 S CA -0.879 57.428 58.200 0.177 0.000 0.931 174 S CB 1.627 64.879 63.200 0.088 0.000 1.093 174 S HN 0.575 nan 8.310 nan 0.000 0.488 175 M N 0.284 120.038 119.600 0.256 0.000 2.421 175 M HA 0.695 5.175 4.480 -0.000 0.000 0.287 175 M C -0.825 175.490 176.300 0.025 0.000 1.183 175 M CA -0.602 54.645 55.300 -0.087 0.000 0.916 175 M CB 1.822 33.943 32.600 -0.799 0.000 1.701 175 M HN 0.405 nan 8.290 nan 0.000 0.470 176 S N 1.041 116.788 115.700 0.079 0.000 2.578 176 S HA 0.806 5.276 4.470 -0.000 0.000 0.283 176 S C -0.385 174.237 174.600 0.037 0.000 1.195 176 S CA -0.676 57.641 58.200 0.195 0.000 1.050 176 S CB 1.590 65.005 63.200 0.358 0.000 1.012 176 S HN 0.904 nan 8.310 nan 0.000 0.511 177 S N 1.532 117.287 115.700 0.091 0.000 2.659 177 S HA 0.542 5.012 4.470 -0.000 0.000 0.312 177 S C -0.897 173.881 174.600 0.297 0.000 1.114 177 S CA -0.527 57.790 58.200 0.194 0.000 1.063 177 S CB 0.641 64.010 63.200 0.282 0.000 0.996 177 S HN 0.762 nan 8.310 nan 0.000 0.478 178 T N 5.667 120.297 114.554 0.128 0.000 2.770 178 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 178 T C -0.535 174.031 174.700 -0.223 0.000 0.997 178 T CA -0.344 61.741 62.100 -0.025 0.000 0.949 178 T CB 0.653 69.495 68.868 -0.043 0.000 0.941 178 T HN 0.559 nan 8.240 nan 0.000 0.457 179 L N 4.937 125.808 121.223 -0.586 0.000 2.295 179 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 179 L C 0.006 176.636 176.870 -0.400 0.000 1.079 179 L CA 0.309 54.710 54.840 -0.731 0.000 0.830 179 L CB 0.269 41.447 42.059 -1.469 0.000 1.200 179 L HN 0.493 nan 8.230 nan 0.000 0.438 180 T N 6.741 121.145 114.554 -0.249 0.000 2.767 180 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 180 T C -0.118 174.516 174.700 -0.110 0.000 0.973 180 T CA -0.249 61.752 62.100 -0.164 0.000 0.996 180 T CB 0.618 69.418 68.868 -0.113 0.000 0.927 180 T HN 0.453 nan 8.240 nan 0.000 0.456 181 L N 1.935 123.108 121.223 -0.083 0.000 2.283 181 L HA 0.624 4.964 4.340 -0.000 0.000 0.259 181 L C 0.939 177.808 176.870 -0.002 0.000 1.027 181 L CA -1.376 53.459 54.840 -0.008 0.000 0.828 181 L CB 1.978 44.085 42.059 0.079 0.000 1.380 181 L HN 0.619 nan 8.230 nan 0.000 0.425 182 T N -3.041 111.534 114.554 0.034 0.000 2.860 182 T HA 0.089 4.439 4.350 -0.000 0.000 0.299 182 T C 0.857 175.606 174.700 0.082 0.000 1.045 182 T CA -0.390 61.733 62.100 0.039 0.000 1.071 182 T CB 1.205 70.099 68.868 0.043 0.000 0.985 182 T HN 0.720 nan 8.240 nan 0.000 0.537 183 K N 0.673 121.114 120.400 0.068 0.000 2.063 183 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 183 K C 1.534 178.231 176.600 0.162 0.000 1.048 183 K CA 2.082 58.439 56.287 0.117 0.000 0.928 183 K CB -0.364 32.177 32.500 0.068 0.000 0.713 183 K HN 0.701 nan 8.250 nan 0.000 0.442 184 D N 0.356 120.819 120.400 0.105 0.000 2.097 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 184 D C 1.706 178.073 176.300 0.110 0.000 0.989 184 D CA 1.328 55.381 54.000 0.088 0.000 0.827 184 D CB 0.087 40.921 40.800 0.056 0.000 0.966 184 D HN 0.336 nan 8.370 nan 0.000 0.456 185 E N -0.533 119.748 120.200 0.135 0.000 2.023 185 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 185 E C 1.971 178.737 176.600 0.276 0.000 1.003 185 E CA 0.928 57.440 56.400 0.186 0.000 0.809 185 E CB -0.326 29.471 29.700 0.161 0.000 0.755 185 E HN 0.372 nan 8.360 nan 0.000 0.449 186 Y N 1.951 122.336 120.300 0.141 0.000 2.053 186 Y HA -0.283 4.266 4.550 -0.000 0.000 0.277 186 Y C 2.137 178.166 175.900 0.215 0.000 1.159 186 Y CA 2.124 60.323 58.100 0.166 0.000 1.125 186 Y CB -0.246 38.217 38.460 0.005 0.000 0.969 186 Y HN -0.041 nan 8.280 nan 0.000 0.492 187 E N -0.239 120.002 120.200 0.070 0.000 2.409 187 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 187 E C 1.930 178.495 176.600 -0.058 0.000 1.024 187 E CA 0.564 56.937 56.400 -0.045 0.000 0.861 187 E CB -0.062 29.672 29.700 0.057 0.000 0.788 187 E HN 0.448 nan 8.360 nan 0.000 0.521 188 R N -0.407 120.075 120.500 -0.030 0.000 2.316 188 R HA 0.037 4.377 4.340 -0.000 0.000 0.202 188 R C 0.247 176.304 176.300 -0.406 0.000 1.029 188 R CA 0.522 56.513 56.100 -0.181 0.000 1.018 188 R CB 0.102 30.282 30.300 -0.200 0.000 0.888 188 R HN 0.206 nan 8.270 nan 0.000 0.471 189 H N -2.078 116.967 119.070 -0.042 0.000 2.946 189 H HA 0.151 4.707 4.556 -0.000 0.000 0.365 189 H C -0.043 175.256 175.328 -0.048 0.000 1.197 189 H CA -0.730 55.273 56.048 -0.074 0.000 1.131 189 H CB 2.026 31.702 29.762 -0.144 0.000 1.849 189 H HN -0.168 nan 8.280 nan 0.000 0.555 190 N N -0.153 118.564 118.700 0.028 0.000 2.571 190 N HA -0.078 4.662 4.740 -0.000 0.000 0.195 190 N C 0.047 175.556 175.510 -0.002 0.000 1.040 190 N CA 0.363 53.443 53.050 0.050 0.000 0.890 190 N CB 0.607 39.106 38.487 0.020 0.000 1.233 190 N HN 0.383 nan 8.380 nan 0.000 0.435 191 S N -0.116 115.435 115.700 -0.248 0.000 2.438 191 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 191 S C -1.468 172.731 174.600 -0.668 0.000 1.141 191 S CA -0.533 57.490 58.200 -0.296 0.000 1.080 191 S CB -0.058 63.037 63.200 -0.175 0.000 0.978 191 S HN 0.188 nan 8.310 nan 0.000 0.479 192 Y N 2.834 122.856 120.300 -0.464 0.000 2.326 192 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 192 Y C 0.391 176.051 175.900 -0.398 0.000 0.962 192 Y CA -0.523 57.266 58.100 -0.518 0.000 1.167 192 Y CB 2.257 40.070 38.460 -1.078 0.000 1.148 192 Y HN 0.606 nan 8.280 nan 0.000 0.463 193 T N 2.722 117.253 114.554 -0.039 0.000 2.881 193 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 193 T C -1.236 173.340 174.700 -0.206 0.000 1.000 193 T CA -0.538 61.496 62.100 -0.109 0.000 0.978 193 T CB 1.061 69.852 68.868 -0.129 0.000 0.997 193 T HN 0.677 nan 8.240 nan 0.000 0.443 194 c N 4.335 122.654 118.600 -0.469 0.000 2.255 194 c HA 0.499 5.069 4.570 -0.000 0.000 0.326 194 c C -0.040 173.760 174.090 -0.483 0.000 1.258 194 c CA -0.432 55.369 56.329 -0.879 0.000 1.676 194 c CB -1.046 40.967 42.510 -0.827 0.000 2.314 194 c HN 0.870 nan 8.230 nan 0.000 0.509 195 E N 4.230 124.174 120.200 -0.427 0.000 2.155 195 E HA 0.523 4.872 4.350 -0.000 0.000 0.264 195 E C -0.605 175.853 176.600 -0.236 0.000 0.886 195 E CA -0.224 56.022 56.400 -0.256 0.000 0.752 195 E CB 1.730 31.326 29.700 -0.173 0.000 1.133 195 E HN 0.795 nan 8.360 nan 0.000 0.414 196 A N 3.168 125.867 122.820 -0.201 0.000 2.252 196 A HA 0.383 4.703 4.320 -0.000 0.000 0.309 196 A C -0.075 177.444 177.584 -0.107 0.000 1.285 196 A CA -0.406 51.520 52.037 -0.185 0.000 0.900 196 A CB 0.656 19.520 19.000 -0.227 0.000 1.157 196 A HN 0.462 nan 8.150 nan 0.000 0.536 197 T N 3.476 117.988 114.554 -0.070 0.000 2.795 197 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 197 T C -0.460 174.274 174.700 0.057 0.000 0.980 197 T CA 0.061 62.154 62.100 -0.011 0.000 1.012 197 T CB 0.178 69.039 68.868 -0.012 0.000 0.936 197 T HN 0.756 nan 8.240 nan 0.000 0.457 198 H N 1.558 120.592 119.070 -0.060 0.000 3.014 198 H HA 0.275 4.831 4.556 -0.000 0.000 0.337 198 H C 0.772 176.095 175.328 -0.008 0.000 1.320 198 H CA -0.680 55.343 56.048 -0.042 0.000 1.128 198 H CB 1.756 31.473 29.762 -0.075 0.000 1.862 198 H HN 0.566 nan 8.280 nan 0.000 0.536 199 K N 0.377 120.497 120.400 -0.466 0.000 2.089 199 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 199 K C 1.286 177.841 176.600 -0.075 0.000 1.048 199 K CA 2.457 58.583 56.287 -0.269 0.000 0.926 199 K CB -0.294 31.998 32.500 -0.345 0.000 0.714 199 K HN 0.648 nan 8.250 nan 0.000 0.448 200 T N -1.826 112.762 114.554 0.056 0.000 3.228 200 T HA 0.018 4.368 4.350 -0.000 0.000 0.261 200 T C 0.549 175.310 174.700 0.102 0.000 1.171 200 T CA 0.128 62.319 62.100 0.151 0.000 1.056 200 T CB 0.050 69.089 68.868 0.285 0.000 0.938 200 T HN 0.036 nan 8.240 nan 0.000 0.539 201 S N 0.244 115.986 115.700 0.070 0.000 2.572 201 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 201 S C 0.677 175.289 174.600 0.020 0.000 1.150 201 S CA -0.618 57.609 58.200 0.046 0.000 0.944 201 S CB 1.638 64.871 63.200 0.054 0.000 1.071 201 S HN 0.391 nan 8.310 nan 0.000 0.479 202 T N 0.309 114.870 114.554 0.012 0.000 3.107 202 T HA 0.336 4.685 4.350 -0.000 0.000 0.249 202 T C 0.503 175.202 174.700 -0.002 0.000 1.096 202 T CA 0.028 62.130 62.100 0.003 0.000 1.012 202 T CB -0.046 68.823 68.868 0.002 0.000 0.977 202 T HN 0.536 nan 8.240 nan 0.000 0.527 203 S N 1.038 116.736 115.700 -0.002 0.000 2.542 203 S HA 0.513 4.983 4.470 -0.000 0.000 0.276 203 S C -3.267 171.324 174.600 -0.015 0.000 1.148 203 S CA -1.208 56.985 58.200 -0.011 0.000 0.886 203 S CB 1.407 64.601 63.200 -0.011 0.000 1.109 203 S HN -0.118 nan 8.310 nan 0.000 0.458 204 P HA 0.217 nan 4.420 nan 0.000 0.266 204 P C -0.644 176.627 177.300 -0.048 0.000 1.193 204 P CA -0.028 63.045 63.100 -0.045 0.000 0.770 204 P CB 0.132 31.793 31.700 -0.065 0.000 0.836 205 I N 1.970 122.504 120.570 -0.060 0.000 2.505 205 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 205 I C 0.073 176.130 176.117 -0.100 0.000 1.104 205 I CA 0.057 61.315 61.300 -0.070 0.000 1.387 205 I CB 0.305 38.260 38.000 -0.074 0.000 1.404 205 I HN -0.018 nan 8.210 nan 0.000 0.528 206 V N 7.352 127.214 119.914 -0.087 0.000 2.350 206 V HA 0.324 4.443 4.120 -0.000 0.000 0.276 206 V C 0.052 176.087 176.094 -0.100 0.000 1.028 206 V CA -0.565 61.672 62.300 -0.105 0.000 0.860 206 V CB 1.390 33.163 31.823 -0.083 0.000 0.990 206 V HN 0.568 nan 8.190 nan 0.000 0.453 207 K N 2.650 122.971 120.400 -0.131 0.000 2.270 207 K HA 0.759 5.079 4.320 -0.000 0.000 0.255 207 K C -0.764 175.782 176.600 -0.089 0.000 0.936 207 K CA -0.097 56.131 56.287 -0.099 0.000 0.809 207 K CB 1.936 34.375 32.500 -0.102 0.000 1.131 207 K HN 0.676 nan 8.250 nan 0.000 0.427 208 S N 2.663 118.346 115.700 -0.029 0.000 2.536 208 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 208 S C -1.842 172.807 174.600 0.082 0.000 1.134 208 S CA -0.745 57.432 58.200 -0.038 0.000 0.897 208 S CB 0.373 63.538 63.200 -0.058 0.000 1.094 208 S HN 0.465 nan 8.310 nan 0.000 0.473 209 F N 1.274 121.284 119.950 0.100 0.000 2.613 209 F HA 0.719 5.246 4.527 -0.000 0.000 0.314 209 F C -0.819 175.078 175.800 0.162 0.000 1.075 209 F CA -1.053 57.014 58.000 0.110 0.000 0.945 209 F CB 1.064 40.129 39.000 0.109 0.000 1.310 209 F HN 0.299 nan 8.300 nan 0.000 0.467 210 N N 2.293 121.198 118.700 0.342 0.000 2.446 210 N HA 0.304 5.044 4.740 -0.000 0.000 0.265 210 N C 0.693 176.453 175.510 0.417 0.000 0.975 210 N CA -0.596 52.618 53.050 0.274 0.000 0.928 210 N CB 2.183 40.751 38.487 0.134 0.000 1.160 210 N HN 0.811 nan 8.380 nan 0.000 0.495 211 R N 2.419 123.202 120.500 0.472 0.000 2.134 211 R HA -0.237 4.103 4.340 -0.000 0.000 0.248 211 R C 1.287 177.701 176.300 0.191 0.000 1.143 211 R CA 2.224 58.538 56.100 0.357 0.000 0.957 211 R CB -0.124 30.287 30.300 0.185 0.000 0.867 211 R HN 0.747 nan 8.270 nan 0.000 0.441 212 N N -0.491 118.289 118.700 0.133 0.000 2.609 212 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 212 N C 0.324 175.883 175.510 0.082 0.000 1.157 212 N CA 0.738 53.839 53.050 0.085 0.000 0.918 212 N CB 0.150 38.669 38.487 0.054 0.000 0.978 212 N HN 0.447 nan 8.380 nan 0.000 0.448 213 E N -0.654 119.611 120.200 0.109 0.000 2.526 213 E HA 0.172 4.522 4.350 -0.000 0.000 0.208 213 E C -0.202 176.443 176.600 0.074 0.000 0.997 213 E CA -0.420 56.031 56.400 0.085 0.000 0.961 213 E CB 0.605 30.360 29.700 0.091 0.000 1.030 213 E HN 0.339 nan 8.360 nan 0.000 0.483 214 C N 0.000 119.350 119.300 0.083 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.039 59.018 0.034 0.000 1.963 214 C CB 0.000 27.740 27.740 0.000 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568