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 1y5n_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TXXXXXXXXL PIEVAQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.143 176.000 0.238 0.000 1.003 2 Q CA 0.000 55.918 55.803 0.191 0.000 1.022 2 Q CB 0.000 28.829 28.738 0.152 0.000 1.108 3 F N 1.471 121.498 119.950 0.128 0.000 2.084 3 F HA 0.148 4.676 4.527 0.000 0.000 0.296 3 F C 1.293 177.210 175.800 0.194 0.000 1.111 3 F CA 1.639 59.715 58.000 0.127 0.000 1.224 3 F CB -0.022 39.020 39.000 0.069 0.000 0.991 3 F HN 0.125 nan 8.300 nan 0.000 0.471 4 L N 0.689 122.084 121.223 0.286 0.000 2.549 4 L HA -0.131 4.209 4.340 0.000 0.000 0.229 4 L C 1.739 178.863 176.870 0.423 0.000 1.158 4 L CA 0.940 55.969 54.840 0.315 0.000 0.842 4 L CB -0.880 41.463 42.059 0.473 0.000 0.952 4 L HN 0.326 nan 8.230 nan 0.000 0.452 5 N N 0.561 119.458 118.700 0.328 0.000 2.278 5 N HA -0.071 4.669 4.740 0.000 0.000 0.181 5 N C 1.878 177.627 175.510 0.398 0.000 1.023 5 N CA 1.061 54.361 53.050 0.416 0.000 0.862 5 N CB 0.030 38.683 38.487 0.277 0.000 1.003 5 N HN 0.108 nan 8.380 nan 0.000 0.431 6 M N -0.739 118.996 119.600 0.225 0.000 2.319 6 M HA -0.012 4.468 4.480 0.000 0.000 0.265 6 M C 1.446 177.818 176.300 0.121 0.000 1.068 6 M CA 0.755 56.163 55.300 0.180 0.000 1.118 6 M CB -0.338 32.333 32.600 0.117 0.000 1.395 6 M HN 0.155 nan 8.290 nan 0.000 0.435 7 F N 1.362 121.221 119.950 -0.151 0.000 1.999 7 F HA -0.135 4.392 4.527 0.000 0.000 0.293 7 F C 1.844 177.523 175.800 -0.200 0.000 1.173 7 F CA 1.514 59.331 58.000 -0.305 0.000 1.162 7 F CB -0.893 37.720 39.000 -0.646 0.000 0.981 7 F HN -0.099 nan 8.300 nan 0.000 0.479 8 F N -0.714 118.947 119.950 -0.481 0.000 2.236 8 F HA -0.230 4.297 4.527 0.000 0.000 0.302 8 F C 1.530 176.809 175.800 -0.868 0.000 1.073 8 F CA 1.402 58.892 58.000 -0.849 0.000 1.336 8 F CB -0.518 37.894 39.000 -0.981 0.000 1.040 8 F HN -0.013 nan 8.300 nan 0.000 0.507 9 F N -2.209 117.849 119.950 0.181 0.000 2.706 9 F HA 0.185 4.712 4.527 0.000 0.000 0.313 9 F C 1.060 177.054 175.800 0.323 0.000 1.096 9 F CA -0.157 58.030 58.000 0.311 0.000 1.219 9 F CB 0.145 39.270 39.000 0.209 0.000 1.051 9 F HN -0.180 nan 8.300 nan 0.000 0.568 10 D N -1.026 119.523 120.400 0.248 0.000 2.449 10 D HA 0.324 4.964 4.640 0.000 0.000 0.255 10 D C 1.767 178.187 176.300 0.199 0.000 1.121 10 D CA 0.563 54.700 54.000 0.229 0.000 0.830 10 D CB 1.050 41.982 40.800 0.220 0.000 1.280 10 D HN 0.203 nan 8.370 nan 0.000 0.522 11 I N -0.739 119.857 120.570 0.044 0.000 3.650 11 I HA -0.049 4.121 4.170 0.000 0.000 0.261 11 I C 1.865 177.925 176.117 -0.095 0.000 1.154 11 I CA -0.133 61.190 61.300 0.039 0.000 1.418 11 I CB 0.206 38.220 38.000 0.024 0.000 1.539 11 I HN -0.176 nan 8.210 nan 0.000 0.449 12 Y N 4.271 124.214 120.300 -0.594 0.000 2.139 12 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 12 Y C -0.742 174.986 175.900 -0.288 0.000 1.179 12 Y CA 1.899 59.656 58.100 -0.572 0.000 1.161 12 Y CB -1.592 36.352 38.460 -0.861 0.000 0.970 12 Y HN 0.115 nan 8.280 nan 0.000 0.511 13 P HA -0.183 nan 4.420 nan 0.000 0.228 13 P C 0.670 177.606 177.300 -0.606 0.000 1.151 13 P CA 1.685 64.471 63.100 -0.523 0.000 0.770 13 P CB -0.297 31.098 31.700 -0.509 0.000 0.786 14 Y N -0.889 119.293 120.300 -0.197 0.000 2.509 14 Y HA 0.159 4.709 4.550 0.000 0.000 0.270 14 Y C 2.572 178.436 175.900 -0.061 0.000 1.103 14 Y CA 0.092 58.124 58.100 -0.112 0.000 1.278 14 Y CB -0.609 37.819 38.460 -0.052 0.000 1.087 14 Y HN -0.185 nan 8.280 nan 0.000 0.542 15 I N -0.548 120.030 120.570 0.014 0.000 2.162 15 I HA -0.248 3.922 4.170 0.000 0.000 0.238 15 I C 2.545 178.655 176.117 -0.011 0.000 1.076 15 I CA 1.263 62.581 61.300 0.029 0.000 1.353 15 I CB -0.647 37.370 38.000 0.028 0.000 1.063 15 I HN 0.124 nan 8.210 nan 0.000 0.408 16 A N 0.995 123.684 122.820 -0.219 0.000 1.978 16 A HA -0.149 4.171 4.320 0.000 0.000 0.220 16 A C 2.365 179.979 177.584 0.049 0.000 1.170 16 A CA 1.990 53.946 52.037 -0.136 0.000 0.636 16 A CB -1.389 17.376 19.000 -0.392 0.000 0.810 16 A HN 0.512 nan 8.150 nan 0.000 0.448 17 G N -1.071 107.714 108.800 -0.026 0.000 2.448 17 G HA2 0.130 4.090 3.960 0.000 0.000 0.218 17 G HA3 0.130 4.090 3.960 0.000 0.000 0.218 17 G C 1.591 176.651 174.900 0.267 0.000 1.135 17 G CA 1.189 46.342 45.100 0.087 0.000 0.784 17 G HN 0.737 nan 8.290 nan 0.000 0.543 18 A N 0.271 123.226 122.820 0.226 0.000 1.874 18 A HA 0.207 4.527 4.320 0.000 0.000 0.214 18 A C 2.497 180.234 177.584 0.255 0.000 1.189 18 A CA 1.386 53.567 52.037 0.241 0.000 0.615 18 A CB -0.498 18.621 19.000 0.198 0.000 0.830 18 A HN 0.194 nan 8.150 nan 0.000 0.443 19 V N -0.716 119.352 119.914 0.255 0.000 2.594 19 V HA -0.242 3.878 4.120 0.000 0.000 0.253 19 V C 2.260 178.539 176.094 0.309 0.000 1.069 19 V CA 2.067 64.541 62.300 0.290 0.000 1.082 19 V CB -1.041 30.977 31.823 0.326 0.000 0.680 19 V HN 0.640 nan 8.190 nan 0.000 0.469 20 F N 0.119 120.197 119.950 0.213 0.000 2.128 20 F HA -0.070 4.457 4.527 0.000 0.000 0.295 20 F C 1.957 177.935 175.800 0.296 0.000 1.100 20 F CA 1.572 59.721 58.000 0.248 0.000 1.260 20 F CB -0.125 39.031 39.000 0.260 0.000 1.009 20 F HN -0.005 nan 8.300 nan 0.000 0.476 21 L N -0.335 121.018 121.223 0.217 0.000 1.982 21 L HA -0.137 4.203 4.340 0.000 0.000 0.206 21 L C 2.463 179.417 176.870 0.139 0.000 1.078 21 L CA 1.250 56.162 54.840 0.120 0.000 0.749 21 L CB -0.990 41.236 42.059 0.277 0.000 0.894 21 L HN 0.166 nan 8.230 nan 0.000 0.436 22 I N 0.768 121.464 120.570 0.211 0.000 2.315 22 I HA -0.192 3.978 4.170 0.000 0.000 0.251 22 I C 2.227 178.435 176.117 0.152 0.000 1.125 22 I CA 1.462 62.882 61.300 0.201 0.000 1.392 22 I CB -0.634 37.453 38.000 0.144 0.000 1.065 22 I HN 0.183 nan 8.210 nan 0.000 0.424 23 G N -1.214 107.652 108.800 0.110 0.000 2.404 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 23 G C 1.693 176.606 174.900 0.022 0.000 1.174 23 G CA 0.821 45.933 45.100 0.020 0.000 0.780 23 G HN 0.452 nan 8.290 nan 0.000 0.537 24 S N -0.316 115.392 115.700 0.012 0.000 2.348 24 S HA -0.130 4.340 4.470 0.000 0.000 0.221 24 S C 1.848 176.507 174.600 0.099 0.000 1.033 24 S CA 1.153 59.383 58.200 0.050 0.000 1.010 24 S CB -0.391 62.687 63.200 -0.202 0.000 0.891 24 S HN 0.580 nan 8.310 nan 0.000 0.442 25 W N 2.481 123.677 121.300 -0.173 0.000 2.318 25 W HA -0.098 4.562 4.660 0.000 0.000 0.313 25 W C 1.733 178.238 176.519 -0.023 0.000 1.221 25 W CA 1.121 58.374 57.345 -0.154 0.000 1.266 25 W CB -1.013 28.377 29.460 -0.117 0.000 1.150 25 W HN 0.259 nan 8.180 nan 0.000 0.496 26 L N -0.067 121.309 121.223 0.256 0.000 2.141 26 L HA -0.136 4.204 4.340 0.000 0.000 0.209 26 L C 2.728 179.768 176.870 0.282 0.000 1.094 26 L CA 1.565 56.541 54.840 0.228 0.000 0.763 26 L CB -0.799 41.363 42.059 0.173 0.000 0.908 26 L HN -0.115 nan 8.230 nan 0.000 0.437 27 R N -1.083 119.570 120.500 0.255 0.000 2.193 27 R HA -0.175 4.165 4.340 0.000 0.000 0.213 27 R C 2.279 178.714 176.300 0.225 0.000 1.055 27 R CA 0.827 57.093 56.100 0.277 0.000 0.995 27 R CB -0.097 30.388 30.300 0.309 0.000 0.893 27 R HN 0.273 nan 8.270 nan 0.000 0.459 28 Y N 0.701 120.982 120.300 -0.032 0.000 2.286 28 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 28 Y C 1.290 177.018 175.900 -0.287 0.000 1.124 28 Y CA 1.717 59.560 58.100 -0.429 0.000 1.178 28 Y CB 0.198 38.227 38.460 -0.720 0.000 1.010 28 Y HN 0.089 nan 8.280 nan 0.000 0.536 29 D N -1.393 118.968 120.400 -0.066 0.000 2.162 29 D HA -0.101 4.539 4.640 0.000 0.000 0.203 29 D C 0.680 176.638 176.300 -0.569 0.000 0.967 29 D CA 1.431 55.228 54.000 -0.338 0.000 0.840 29 D CB -0.107 40.439 40.800 -0.423 0.000 0.972 29 D HN 0.420 nan 8.370 nan 0.000 0.482 30 Y N -1.310 118.992 120.300 0.004 0.000 2.584 30 Y HA 0.478 5.028 4.550 0.000 0.000 0.254 30 Y C 1.455 177.370 175.900 0.026 0.000 1.177 30 Y CA -0.337 57.768 58.100 0.008 0.000 1.216 30 Y CB 1.252 39.725 38.460 0.021 0.000 1.172 30 Y HN -0.085 nan 8.280 nan 0.000 0.529 31 G N -0.815 108.044 108.800 0.097 0.000 4.773 31 G HA2 0.035 3.995 3.960 0.000 0.000 0.269 31 G HA3 0.035 3.995 3.960 0.000 0.000 0.269 31 G C 0.843 175.796 174.900 0.088 0.000 0.992 31 G CA -0.146 45.034 45.100 0.132 0.000 0.775 31 G HN -0.081 nan 8.290 nan 0.000 0.471 32 Q N 0.093 119.860 119.800 -0.056 0.000 2.082 32 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 32 Q C 1.715 177.767 176.000 0.085 0.000 1.002 32 Q CA 1.577 57.309 55.803 -0.117 0.000 0.868 32 Q CB -0.338 28.287 28.738 -0.189 0.000 0.931 32 Q HN 0.734 nan 8.270 nan 0.000 0.414 33 Y N 1.110 121.406 120.300 -0.007 0.000 2.384 33 Y HA -0.210 4.340 4.550 0.000 0.000 0.289 33 Y C 2.188 178.121 175.900 0.054 0.000 1.152 33 Y CA 1.637 59.749 58.100 0.019 0.000 1.258 33 Y CB 0.207 38.674 38.460 0.011 0.000 0.979 33 Y HN 0.294 nan 8.280 nan 0.000 0.549 34 T N -3.185 111.419 114.554 0.083 0.000 3.107 34 T HA -0.088 4.262 4.350 0.000 0.000 0.249 34 T C 0.324 175.064 174.700 0.067 0.000 1.096 34 T CA -0.390 61.720 62.100 0.016 0.000 1.012 34 T CB -0.409 68.507 68.868 0.081 0.000 0.977 34 T HN 0.385 nan 8.240 nan 0.000 0.527 35 W N 4.894 126.139 121.300 -0.093 0.000 2.228 35 W HA 0.433 5.093 4.660 0.000 0.000 0.364 35 W C -0.498 175.984 176.519 -0.063 0.000 0.917 35 W CA -0.840 56.468 57.345 -0.062 0.000 1.513 35 W CB 0.139 29.560 29.460 -0.066 0.000 1.494 35 W HN 0.272 nan 8.180 nan 0.000 0.346 36 R N 2.679 123.149 120.500 -0.050 0.000 2.752 36 R HA 0.553 4.893 4.340 0.000 0.000 0.271 36 R C -0.194 176.010 176.300 -0.160 0.000 1.026 36 R CA -0.132 55.933 56.100 -0.059 0.000 0.901 36 R CB 0.498 30.748 30.300 -0.082 0.000 1.243 36 R HN 0.136 nan 8.270 nan 0.000 0.463 37 A N 0.812 123.539 122.820 -0.155 0.000 2.119 37 A HA 0.335 4.655 4.320 0.000 0.000 0.217 37 A C 1.028 178.424 177.584 -0.312 0.000 1.153 37 A CA 1.256 53.106 52.037 -0.313 0.000 0.692 37 A CB -0.785 18.050 19.000 -0.275 0.000 0.799 37 A HN 1.881 nan 8.150 nan 0.000 0.458 38 A N -0.386 122.308 122.820 -0.210 0.000 2.546 38 A HA -0.061 4.259 4.320 0.000 0.000 0.295 38 A C 0.635 178.119 177.584 -0.168 0.000 1.455 38 A CA 0.801 52.730 52.037 -0.180 0.000 0.730 38 A CB -2.421 16.468 19.000 -0.184 0.000 1.111 38 A HN 1.649 nan 8.150 nan 0.000 0.411 39 S N 0.000 115.614 115.700 -0.144 0.000 2.573 39 S HA 0.502 4.972 4.470 0.000 0.000 0.277 39 S C 1.350 175.889 174.600 -0.101 0.000 1.346 39 S CA 0.722 58.848 58.200 -0.123 0.000 1.034 39 S CB 0.495 63.635 63.200 -0.099 0.000 0.879 39 S HN 2.008 nan 8.310 nan 0.000 0.528 40 S N 2.406 118.052 115.700 -0.090 0.000 2.817 40 S HA 0.180 4.650 4.470 0.000 0.000 0.262 40 S C 1.252 175.817 174.600 -0.057 0.000 1.051 40 S CA -0.196 57.960 58.200 -0.074 0.000 1.185 40 S CB -0.211 62.941 63.200 -0.081 0.000 1.152 40 S HN 0.773 nan 8.310 nan 0.000 0.653 41 Q N 1.344 121.111 119.800 -0.056 0.000 2.061 41 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 41 Q C 2.084 178.065 176.000 -0.033 0.000 0.984 41 Q CA 1.911 57.689 55.803 -0.041 0.000 0.846 41 Q CB -0.280 28.433 28.738 -0.042 0.000 0.902 41 Q HN 0.745 nan 8.270 nan 0.000 0.421 42 M N 0.157 119.737 119.600 -0.034 0.000 2.108 42 M HA -0.214 4.266 4.480 0.000 0.000 0.261 42 M C 1.749 178.035 176.300 -0.023 0.000 1.066 42 M CA 1.485 56.769 55.300 -0.027 0.000 1.107 42 M CB -0.045 32.539 32.600 -0.027 0.000 1.356 42 M HN 0.287 nan 8.290 nan 0.000 0.406 43 L N -0.698 120.509 121.223 -0.027 0.000 2.275 43 L HA -0.071 4.269 4.340 0.000 0.000 0.215 43 L C 0.526 177.385 176.870 -0.018 0.000 1.119 43 L CA 0.681 55.507 54.840 -0.023 0.000 0.790 43 L CB -0.299 41.744 42.059 -0.028 0.000 0.919 43 L HN 0.359 nan 8.230 nan 0.000 0.443 44 D N -1.042 119.346 120.400 -0.019 0.000 2.362 44 D HA 0.081 4.721 4.640 0.000 0.000 0.232 44 D C 0.683 176.976 176.300 -0.012 0.000 1.329 44 D CA -0.220 53.772 54.000 -0.013 0.000 0.944 44 D CB 0.811 41.604 40.800 -0.011 0.000 1.471 44 D HN -0.096 nan 8.370 nan 0.000 0.533 45 R N 1.418 121.912 120.500 -0.009 0.000 2.115 45 R HA -0.040 4.300 4.340 0.000 0.000 0.230 45 R C 1.042 177.341 176.300 -0.002 0.000 1.111 45 R CA 0.531 56.627 56.100 -0.007 0.000 0.976 45 R CB 0.131 30.427 30.300 -0.006 0.000 0.870 45 R HN 0.220 nan 8.270 nan 0.000 0.445 46 K N 0.510 120.910 120.400 0.001 0.000 2.511 46 K HA -0.152 4.168 4.320 0.000 0.000 0.277 46 K C 0.510 177.116 176.600 0.009 0.000 1.025 46 K CA 0.957 57.247 56.287 0.006 0.000 1.112 46 K CB 0.112 32.617 32.500 0.008 0.000 0.859 46 K HN 0.386 nan 8.250 nan 0.000 0.485 47 G N 4.261 113.069 108.800 0.013 0.000 2.186 47 G HA2 -0.291 3.669 3.960 0.000 0.000 0.266 47 G HA3 -0.291 3.669 3.960 0.000 0.000 0.266 47 G C 0.737 175.648 174.900 0.019 0.000 0.982 47 G CA 0.555 45.665 45.100 0.018 0.000 0.670 47 G HN 0.602 nan 8.290 nan 0.000 0.533 48 M N -0.390 119.217 119.600 0.012 0.000 2.236 48 M HA 0.038 4.518 4.480 0.000 0.000 0.266 48 M C 2.308 178.622 176.300 0.023 0.000 1.070 48 M CA 1.619 56.925 55.300 0.011 0.000 1.137 48 M CB -1.034 31.564 32.600 -0.003 0.000 1.378 48 M HN 0.359 nan 8.290 nan 0.000 0.426 49 N N 0.632 119.345 118.700 0.022 0.000 2.043 49 N HA -0.145 4.595 4.740 0.000 0.000 0.193 49 N C 1.682 177.218 175.510 0.044 0.000 1.037 49 N CA 1.049 54.116 53.050 0.028 0.000 0.851 49 N CB -0.408 38.093 38.487 0.022 0.000 1.027 49 N HN 0.163 nan 8.380 nan 0.000 0.422 50 L N 0.963 122.212 121.223 0.042 0.000 1.961 50 L HA -0.085 4.255 4.340 0.000 0.000 0.210 50 L C 2.036 178.949 176.870 0.071 0.000 1.072 50 L CA 1.966 56.837 54.840 0.051 0.000 0.749 50 L CB -1.404 40.681 42.059 0.042 0.000 0.889 50 L HN 0.209 nan 8.230 nan 0.000 0.432 51 A N -0.754 122.107 122.820 0.067 0.000 1.869 51 A HA -0.306 4.014 4.320 0.000 0.000 0.218 51 A C 2.549 180.214 177.584 0.135 0.000 1.203 51 A CA 2.652 54.740 52.037 0.085 0.000 0.638 51 A CB -1.239 17.793 19.000 0.052 0.000 0.831 51 A HN 0.575 nan 8.150 nan 0.000 0.450 52 S N -0.560 115.214 115.700 0.123 0.000 2.382 52 S HA -0.152 4.318 4.470 0.000 0.000 0.228 52 S C 1.954 176.740 174.600 0.310 0.000 1.027 52 S CA 1.387 59.718 58.200 0.219 0.000 0.991 52 S CB -0.590 62.694 63.200 0.140 0.000 0.823 52 S HN 0.649 nan 8.310 nan 0.000 0.469 53 N N 1.211 120.021 118.700 0.184 0.000 2.216 53 N HA 0.039 4.779 4.740 0.000 0.000 0.183 53 N C 1.801 177.410 175.510 0.165 0.000 1.017 53 N CA 0.895 54.041 53.050 0.161 0.000 0.861 53 N CB -0.418 38.126 38.487 0.095 0.000 0.986 53 N HN 0.385 nan 8.380 nan 0.000 0.428 54 L N 0.008 121.319 121.223 0.147 0.000 1.970 54 L HA -0.189 4.151 4.340 0.000 0.000 0.212 54 L C 2.321 179.267 176.870 0.125 0.000 1.071 54 L CA 1.322 56.231 54.840 0.115 0.000 0.751 54 L CB -0.658 41.464 42.059 0.104 0.000 0.889 54 L HN 0.056 nan 8.230 nan 0.000 0.432 55 F N 0.576 120.543 119.950 0.028 0.000 2.043 55 F HA -0.324 4.203 4.527 0.000 0.000 0.297 55 F C 2.526 178.280 175.800 -0.076 0.000 1.121 55 F CA 2.209 60.186 58.000 -0.039 0.000 1.199 55 F CB -0.434 38.515 39.000 -0.085 0.000 0.968 55 F HN 0.095 nan 8.300 nan 0.000 0.478 56 H N -0.246 118.997 119.070 0.288 0.000 2.321 56 H HA -0.081 4.475 4.556 0.000 0.000 0.300 56 H C 2.341 177.677 175.328 0.013 0.000 1.087 56 H CA 2.286 58.427 56.048 0.155 0.000 1.319 56 H CB -0.359 29.520 29.762 0.195 0.000 1.379 56 H HN 0.297 nan 8.280 nan 0.000 0.501 57 I N -0.109 120.548 120.570 0.145 0.000 2.361 57 I HA -0.202 3.968 4.170 0.000 0.000 0.251 57 I C 2.581 178.709 176.117 0.017 0.000 1.133 57 I CA 1.197 62.544 61.300 0.078 0.000 1.413 57 I CB -0.371 37.675 38.000 0.076 0.000 1.073 57 I HN 0.374 nan 8.210 nan 0.000 0.424 58 G N 0.954 109.729 108.800 -0.042 0.000 2.404 58 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 58 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 58 G C 1.625 176.443 174.900 -0.138 0.000 1.189 58 G CA 0.359 45.408 45.100 -0.084 0.000 0.789 58 G HN 0.272 nan 8.290 nan 0.000 0.533 59 I N 0.720 121.113 120.570 -0.294 0.000 2.399 59 I HA -0.105 4.065 4.170 0.000 0.000 0.254 59 I C 2.478 178.529 176.117 -0.109 0.000 1.146 59 I CA 0.956 62.068 61.300 -0.314 0.000 1.412 59 I CB 0.002 37.654 38.000 -0.580 0.000 1.076 59 I HN 0.127 nan 8.210 nan 0.000 0.432 60 L N -0.540 120.658 121.223 -0.042 0.000 2.131 60 L HA -0.011 4.329 4.340 0.000 0.000 0.206 60 L C 2.520 179.459 176.870 0.115 0.000 1.087 60 L CA 1.062 55.933 54.840 0.052 0.000 0.767 60 L CB -1.227 40.865 42.059 0.055 0.000 0.917 60 L HN 0.362 nan 8.230 nan 0.000 0.441 61 G N 0.651 109.492 108.800 0.069 0.000 2.459 61 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 61 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 61 G C 1.566 176.532 174.900 0.111 0.000 1.183 61 G CA 0.773 45.929 45.100 0.092 0.000 0.776 61 G HN 0.268 nan 8.290 nan 0.000 0.552 62 I N -0.295 120.308 120.570 0.056 0.000 2.208 62 I HA -0.163 4.007 4.170 0.000 0.000 0.245 62 I C 2.440 178.569 176.117 0.020 0.000 1.097 62 I CA 1.156 62.469 61.300 0.022 0.000 1.363 62 I CB -0.284 37.635 38.000 -0.135 0.000 1.051 62 I HN 0.200 nan 8.210 nan 0.000 0.413 63 F N 1.336 121.239 119.950 -0.080 0.000 2.102 63 F HA -0.199 4.328 4.527 0.000 0.000 0.298 63 F C 2.355 178.213 175.800 0.096 0.000 1.105 63 F CA 1.649 59.625 58.000 -0.041 0.000 1.239 63 F CB -0.305 38.638 39.000 -0.096 0.000 0.991 63 F HN -0.239 nan 8.300 nan 0.000 0.474 64 V N 0.582 120.633 119.914 0.228 0.000 2.295 64 V HA -0.258 3.862 4.120 0.000 0.000 0.246 64 V C 2.780 179.028 176.094 0.257 0.000 1.049 64 V CA 1.985 64.448 62.300 0.271 0.000 1.024 64 V CB -1.787 30.253 31.823 0.362 0.000 0.648 64 V HN 0.549 nan 8.190 nan 0.000 0.447 65 G N -1.114 107.820 108.800 0.223 0.000 2.459 65 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 65 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 65 G C 1.363 176.372 174.900 0.182 0.000 1.183 65 G CA 1.267 46.496 45.100 0.215 0.000 0.776 65 G HN 0.581 nan 8.290 nan 0.000 0.552 66 H N -0.787 118.270 119.070 -0.020 0.000 2.321 66 H HA 0.003 4.559 4.556 0.000 0.000 0.300 66 H C 2.043 177.284 175.328 -0.144 0.000 1.087 66 H CA 1.258 57.269 56.048 -0.061 0.000 1.319 66 H CB -0.582 29.147 29.762 -0.055 0.000 1.379 66 H HN 0.387 nan 8.280 nan 0.000 0.501 67 F N -0.027 119.718 119.950 -0.342 0.000 2.026 67 F HA -0.250 4.277 4.527 0.000 0.000 0.296 67 F C 1.844 177.438 175.800 -0.344 0.000 1.133 67 F CA 1.371 59.054 58.000 -0.528 0.000 1.188 67 F CB -0.387 38.038 39.000 -0.959 0.000 0.968 67 F HN 0.035 nan 8.300 nan 0.000 0.476 68 F N 0.785 120.603 119.950 -0.220 0.000 2.293 68 F HA 0.007 4.534 4.527 0.000 0.000 0.300 68 F C 2.516 178.189 175.800 -0.210 0.000 1.086 68 F CA 1.124 58.969 58.000 -0.259 0.000 1.375 68 F CB -1.389 37.574 39.000 -0.062 0.000 1.045 68 F HN 0.085 nan 8.300 nan 0.000 0.516 69 G N -0.615 108.192 108.800 0.011 0.000 2.394 69 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 69 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 69 G C 1.476 176.312 174.900 -0.108 0.000 1.165 69 G CA 0.517 45.595 45.100 -0.037 0.000 0.784 69 G HN 0.313 nan 8.290 nan 0.000 0.535 70 M N -0.142 119.361 119.600 -0.162 0.000 2.333 70 M HA 0.429 4.909 4.480 0.000 0.000 0.257 70 M C 1.107 177.264 176.300 -0.237 0.000 1.078 70 M CA 0.146 55.340 55.300 -0.177 0.000 1.005 70 M CB 0.773 33.284 32.600 -0.148 0.000 1.444 70 M HN 0.050 nan 8.290 nan 0.000 0.496 71 L N -0.948 120.082 121.223 -0.322 0.000 2.858 71 L HA 0.256 4.596 4.340 0.000 0.000 0.251 71 L C 0.332 177.025 176.870 -0.294 0.000 1.149 71 L CA 0.131 54.745 54.840 -0.375 0.000 0.955 71 L CB 0.379 42.057 42.059 -0.636 0.000 1.289 71 L HN 0.091 nan 8.230 nan 0.000 0.542 82 P HA 0.441 nan 4.420 nan 0.000 0.281 82 P C 0.934 178.224 177.300 -0.016 0.000 1.264 82 P CA -0.686 62.403 63.100 -0.018 0.000 0.824 82 P CB 2.336 34.027 31.700 -0.016 0.000 1.092 83 I N 1.590 122.150 120.570 -0.016 0.000 2.087 83 I HA -0.339 3.831 4.170 0.000 0.000 0.240 83 I C 2.249 178.362 176.117 -0.005 0.000 1.054 83 I CA 2.437 63.728 61.300 -0.015 0.000 1.311 83 I CB -0.726 37.264 38.000 -0.017 0.000 1.024 83 I HN 0.705 nan 8.210 nan 0.000 0.402 84 E N -0.594 119.606 120.200 0.000 0.000 2.209 84 E HA -0.190 4.160 4.350 0.000 0.000 0.196 84 E C 1.898 178.505 176.600 0.013 0.000 0.993 84 E CA 1.772 58.178 56.400 0.011 0.000 0.819 84 E CB -0.755 28.951 29.700 0.009 0.000 0.745 84 E HN 0.418 nan 8.360 nan 0.000 0.477 85 V N 1.727 121.642 119.914 0.001 0.000 2.244 85 V HA -0.251 3.869 4.120 0.000 0.000 0.244 85 V C 2.661 178.760 176.094 0.009 0.000 1.042 85 V CA 1.833 64.130 62.300 -0.003 0.000 1.006 85 V CB -1.006 30.809 31.823 -0.014 0.000 0.641 85 V HN 0.525 nan 8.190 nan 0.000 0.446 86 A N -0.553 122.270 122.820 0.005 0.000 1.903 86 A HA -0.394 3.926 4.320 0.000 0.000 0.219 86 A C 2.271 179.873 177.584 0.031 0.000 1.191 86 A CA 2.669 54.712 52.037 0.011 0.000 0.638 86 A CB -0.757 18.240 19.000 -0.005 0.000 0.823 86 A HN 0.647 nan 8.150 nan 0.000 0.451 87 Q N -0.489 119.330 119.800 0.032 0.000 2.135 87 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 87 Q C 2.001 178.066 176.000 0.109 0.000 0.981 87 Q CA 1.852 57.688 55.803 0.055 0.000 0.856 87 Q CB -0.133 28.634 28.738 0.048 0.000 0.902 87 Q HN 0.691 nan 8.270 nan 0.000 0.425 88 K N -0.281 120.186 120.400 0.113 0.000 2.147 88 K HA -0.111 4.209 4.320 0.000 0.000 0.205 88 K C 2.088 178.841 176.600 0.254 0.000 1.049 88 K CA 1.424 57.825 56.287 0.190 0.000 0.936 88 K CB -0.031 32.498 32.500 0.047 0.000 0.722 88 K HN 0.341 nan 8.250 nan 0.000 0.446 89 M N 0.039 119.721 119.600 0.137 0.000 2.123 89 M HA -0.112 4.368 4.480 0.000 0.000 0.263 89 M C 2.451 178.844 176.300 0.156 0.000 1.069 89 M CA 1.462 56.842 55.300 0.133 0.000 1.133 89 M CB -0.348 32.294 32.600 0.071 0.000 1.356 89 M HN 0.151 nan 8.290 nan 0.000 0.415 90 A N 0.645 123.535 122.820 0.116 0.000 1.892 90 A HA -0.220 4.100 4.320 0.000 0.000 0.218 90 A C 2.130 179.768 177.584 0.089 0.000 1.188 90 A CA 2.019 54.112 52.037 0.093 0.000 0.631 90 A CB -0.741 18.292 19.000 0.055 0.000 0.822 90 A HN 0.502 nan 8.150 nan 0.000 0.447 91 M N -2.410 117.252 119.600 0.102 0.000 2.175 91 M HA -0.020 4.460 4.480 0.000 0.000 0.264 91 M C 1.839 178.046 176.300 -0.155 0.000 1.063 91 M CA 1.391 56.679 55.300 -0.019 0.000 1.119 91 M CB -0.295 32.285 32.600 -0.032 0.000 1.377 91 M HN 0.455 nan 8.290 nan 0.000 0.415 92 F N -0.233 119.732 119.950 0.025 0.000 2.243 92 F HA 0.216 4.744 4.527 0.000 0.000 0.287 92 F C 2.586 178.401 175.800 0.025 0.000 1.067 92 F CA 0.830 58.842 58.000 0.021 0.000 1.304 92 F CB -1.040 37.970 39.000 0.017 0.000 1.087 92 F HN 0.001 nan 8.300 nan 0.000 0.513 93 A N 0.530 123.483 122.820 0.220 0.000 1.828 93 A HA -0.021 4.299 4.320 0.000 0.000 0.215 93 A C 2.496 180.138 177.584 0.097 0.000 1.203 93 A CA 1.883 54.001 52.037 0.135 0.000 0.614 93 A CB -1.641 17.429 19.000 0.117 0.000 0.844 93 A HN 0.380 nan 8.150 nan 0.000 0.445 94 G N -0.968 107.890 108.800 0.096 0.000 2.448 94 G HA2 0.046 4.006 3.960 0.000 0.000 0.219 94 G HA3 0.046 4.006 3.960 0.000 0.000 0.219 94 G C 1.433 176.361 174.900 0.045 0.000 1.127 94 G CA 1.316 46.467 45.100 0.085 0.000 0.766 94 G HN 0.787 nan 8.290 nan 0.000 0.552 95 G N 0.971 109.781 108.800 0.016 0.000 2.422 95 G HA2 0.067 4.027 3.960 0.000 0.000 0.218 95 G HA3 0.067 4.027 3.960 0.000 0.000 0.218 95 G C 1.982 176.869 174.900 -0.022 0.000 1.146 95 G CA 1.444 46.524 45.100 -0.034 0.000 0.769 95 G HN 0.599 nan 8.290 nan 0.000 0.547 96 A N 0.718 123.541 122.820 0.005 0.000 1.873 96 A HA 0.071 4.391 4.320 0.000 0.000 0.215 96 A C 2.686 180.276 177.584 0.010 0.000 1.186 96 A CA 2.093 54.139 52.037 0.014 0.000 0.616 96 A CB -0.704 18.320 19.000 0.041 0.000 0.823 96 A HN 0.279 nan 8.150 nan 0.000 0.442 97 S N -0.316 115.395 115.700 0.017 0.000 2.370 97 S HA -0.116 4.354 4.470 0.000 0.000 0.226 97 S C 2.027 176.610 174.600 -0.028 0.000 1.033 97 S CA 1.274 59.475 58.200 0.001 0.000 1.011 97 S CB -0.644 62.564 63.200 0.014 0.000 0.852 97 S HN 0.784 nan 8.310 nan 0.000 0.457 98 G N 0.950 109.738 108.800 -0.020 0.000 2.422 98 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 98 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 98 G C 1.403 176.284 174.900 -0.031 0.000 1.146 98 G CA 1.009 46.089 45.100 -0.033 0.000 0.769 98 G HN 0.455 nan 8.290 nan 0.000 0.547 99 V N 0.460 120.363 119.914 -0.019 0.000 2.427 99 V HA -0.070 4.050 4.120 0.000 0.000 0.248 99 V C 2.774 178.866 176.094 -0.004 0.000 1.051 99 V CA 1.009 63.303 62.300 -0.010 0.000 1.048 99 V CB -0.323 31.496 31.823 -0.008 0.000 0.666 99 V HN 0.205 nan 8.190 nan 0.000 0.456 100 L N -0.403 120.815 121.223 -0.008 0.000 2.044 100 L HA -0.107 4.233 4.340 0.000 0.000 0.205 100 L C 2.599 179.459 176.870 -0.016 0.000 1.075 100 L CA 2.015 56.855 54.840 0.000 0.000 0.747 100 L CB -1.279 40.782 42.059 0.002 0.000 0.903 100 L HN 0.497 nan 8.230 nan 0.000 0.435 101 C N -0.500 118.748 119.300 -0.085 0.000 2.413 101 C HA -0.179 4.281 4.460 0.000 0.000 0.276 101 C C 2.845 177.797 174.990 -0.063 0.000 1.236 101 C CA 0.946 59.841 59.018 -0.205 0.000 1.735 101 C CB -0.979 26.557 27.740 -0.340 0.000 2.031 101 C HN 0.545 nan 8.230 nan 0.000 0.474 102 L N 1.027 122.234 121.223 -0.026 0.000 2.079 102 L HA -0.045 4.295 4.340 0.000 0.000 0.210 102 L C 2.183 179.091 176.870 0.064 0.000 1.081 102 L CA 2.015 56.872 54.840 0.028 0.000 0.752 102 L CB -0.797 41.271 42.059 0.014 0.000 0.896 102 L HN 0.442 nan 8.230 nan 0.000 0.433 103 I N -0.951 119.651 120.570 0.053 0.000 2.233 103 I HA -0.162 4.008 4.170 0.000 0.000 0.243 103 I C 2.462 178.636 176.117 0.096 0.000 1.093 103 I CA 1.175 62.512 61.300 0.063 0.000 1.380 103 I CB -1.045 36.983 38.000 0.047 0.000 1.067 103 I HN 0.388 nan 8.210 nan 0.000 0.413 104 G N 0.553 109.430 108.800 0.129 0.000 2.421 104 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 104 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 104 G C 1.722 176.761 174.900 0.232 0.000 1.171 104 G CA 0.852 46.066 45.100 0.189 0.000 0.775 104 G HN 0.487 nan 8.290 nan 0.000 0.543 105 G N 0.463 109.494 108.800 0.384 0.000 2.491 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 105 G C 1.808 176.785 174.900 0.129 0.000 1.180 105 G CA 1.354 46.665 45.100 0.351 0.000 0.774 105 G HN 0.326 nan 8.290 nan 0.000 0.562 106 V N 0.820 120.802 119.914 0.114 0.000 2.332 106 V HA -0.151 3.969 4.120 0.000 0.000 0.248 106 V C 2.959 179.093 176.094 0.067 0.000 1.055 106 V CA 1.656 64.003 62.300 0.078 0.000 1.038 106 V CB -0.403 31.462 31.823 0.070 0.000 0.651 106 V HN 0.358 nan 8.190 nan 0.000 0.450 107 L N -0.947 120.316 121.223 0.068 0.000 2.046 107 L HA -0.193 4.147 4.340 0.000 0.000 0.208 107 L C 2.369 179.259 176.870 0.032 0.000 1.077 107 L CA 1.525 56.398 54.840 0.055 0.000 0.747 107 L CB -0.458 41.635 42.059 0.056 0.000 0.896 107 L HN 0.300 nan 8.230 nan 0.000 0.432 108 L N -0.960 120.264 121.223 0.003 0.000 2.131 108 L HA -0.226 4.114 4.340 0.000 0.000 0.210 108 L C 2.467 179.302 176.870 -0.059 0.000 1.092 108 L CA 0.608 55.412 54.840 -0.059 0.000 0.759 108 L CB -0.370 41.586 42.059 -0.171 0.000 0.903 108 L HN 0.270 nan 8.230 nan 0.000 0.435 109 L N 0.173 121.376 121.223 -0.032 0.000 2.156 109 L HA -0.166 4.174 4.340 0.000 0.000 0.208 109 L C 2.509 179.373 176.870 -0.009 0.000 1.095 109 L CA 1.665 56.485 54.840 -0.034 0.000 0.770 109 L CB -0.693 41.364 42.059 -0.005 0.000 0.914 109 L HN 0.139 nan 8.230 nan 0.000 0.439 110 K N -0.210 120.232 120.400 0.070 0.000 2.057 110 K HA -0.236 4.084 4.320 0.000 0.000 0.206 110 K C 2.359 179.057 176.600 0.163 0.000 1.050 110 K CA 1.486 57.894 56.287 0.201 0.000 0.935 110 K CB -0.112 32.498 32.500 0.183 0.000 0.715 110 K HN 0.322 nan 8.250 nan 0.000 0.439 111 R N 0.837 121.375 120.500 0.063 0.000 2.070 111 R HA -0.126 4.214 4.340 0.000 0.000 0.233 111 R C 2.501 178.784 176.300 -0.027 0.000 1.137 111 R CA 1.679 57.797 56.100 0.030 0.000 0.945 111 R CB -0.256 30.046 30.300 0.002 0.000 0.845 111 R HN 0.112 nan 8.270 nan 0.000 0.430 112 R N 0.111 120.566 120.500 -0.074 0.000 2.193 112 R HA -0.070 4.270 4.340 0.000 0.000 0.229 112 R C 1.822 178.013 176.300 -0.181 0.000 1.110 112 R CA 1.276 57.307 56.100 -0.114 0.000 0.988 112 R CB -0.012 30.215 30.300 -0.121 0.000 0.871 112 R HN 0.326 nan 8.270 nan 0.000 0.458 113 L N -1.646 119.401 121.223 -0.293 0.000 2.357 113 L HA 0.137 4.477 4.340 0.000 0.000 0.211 113 L C 0.893 177.331 176.870 -0.720 0.000 1.075 113 L CA 0.301 54.789 54.840 -0.586 0.000 0.830 113 L CB 0.179 41.692 42.059 -0.910 0.000 0.996 113 L HN 0.116 nan 8.230 nan 0.000 0.467 114 F N -1.714 118.228 119.950 -0.013 0.000 2.706 114 F HA 0.220 4.747 4.527 0.000 0.000 0.308 114 F C 1.278 177.071 175.800 -0.011 0.000 1.095 114 F CA -0.338 57.656 58.000 -0.010 0.000 1.244 114 F CB 0.194 39.190 39.000 -0.007 0.000 1.063 114 F HN -0.237 nan 8.300 nan 0.000 0.582 115 S N 3.637 119.390 115.700 0.088 0.000 2.422 115 S HA 0.162 4.632 4.470 0.000 0.000 0.283 115 S C -1.109 173.503 174.600 0.021 0.000 1.163 115 S CA -1.638 56.595 58.200 0.055 0.000 1.054 115 S CB 0.545 63.761 63.200 0.027 0.000 0.967 115 S HN -0.091 nan 8.310 nan 0.000 0.499 116 P HA -0.274 nan 4.420 nan 0.000 0.219 116 P C 1.101 178.399 177.300 -0.004 0.000 1.159 116 P CA 1.676 64.785 63.100 0.015 0.000 0.944 116 P CB 0.044 31.755 31.700 0.018 0.000 0.792 117 R N -0.592 119.904 120.500 -0.006 0.000 2.081 117 R HA -0.052 4.288 4.340 0.000 0.000 0.235 117 R C 2.510 178.794 176.300 -0.026 0.000 1.131 117 R CA 1.338 57.429 56.100 -0.015 0.000 0.960 117 R CB -1.051 29.241 30.300 -0.013 0.000 0.856 117 R HN 0.139 nan 8.270 nan 0.000 0.436 118 V N 0.948 120.843 119.914 -0.030 0.000 2.358 118 V HA -0.204 3.916 4.120 0.000 0.000 0.246 118 V C 2.317 178.377 176.094 -0.058 0.000 1.047 118 V CA 1.748 64.020 62.300 -0.046 0.000 1.035 118 V CB -0.467 31.327 31.823 -0.049 0.000 0.658 118 V HN 0.187 nan 8.190 nan 0.000 0.452 119 R N 1.314 121.778 120.500 -0.060 0.000 2.115 119 R HA 0.023 4.363 4.340 0.000 0.000 0.226 119 R C 2.053 178.319 176.300 -0.056 0.000 1.100 119 R CA 1.704 57.758 56.100 -0.076 0.000 0.980 119 R CB -0.906 29.338 30.300 -0.092 0.000 0.875 119 R HN 0.426 nan 8.270 nan 0.000 0.445 120 A N -0.755 122.042 122.820 -0.039 0.000 2.014 120 A HA -0.066 4.254 4.320 0.000 0.000 0.218 120 A C 1.724 179.290 177.584 -0.031 0.000 1.163 120 A CA 1.634 53.654 52.037 -0.029 0.000 0.652 120 A CB -0.565 18.424 19.000 -0.019 0.000 0.808 120 A HN 0.533 nan 8.150 nan 0.000 0.449 121 T N -4.237 110.296 114.554 -0.036 0.000 3.092 121 T HA 0.242 4.592 4.350 0.000 0.000 0.258 121 T C 0.611 175.284 174.700 -0.046 0.000 1.031 121 T CA 0.515 62.593 62.100 -0.037 0.000 0.925 121 T CB -0.286 68.560 68.868 -0.036 0.000 1.036 121 T HN 0.184 nan 8.240 nan 0.000 0.544 122 T N 2.900 117.422 114.554 -0.053 0.000 2.816 122 T HA 0.521 4.871 4.350 0.000 0.000 0.282 122 T C 0.229 174.898 174.700 -0.051 0.000 0.993 122 T CA -0.099 61.964 62.100 -0.061 0.000 0.994 122 T CB 1.042 69.865 68.868 -0.074 0.000 1.025 122 T HN 0.586 nan 8.240 nan 0.000 0.529 123 T N -0.215 114.307 114.554 -0.053 0.000 2.950 123 T HA 0.581 4.931 4.350 0.000 0.000 0.288 123 T C 1.482 176.158 174.700 -0.041 0.000 1.035 123 T CA -0.256 61.820 62.100 -0.040 0.000 1.028 123 T CB 1.307 70.153 68.868 -0.036 0.000 1.109 123 T HN 0.572 nan 8.240 nan 0.000 0.514 124 G N 0.128 108.911 108.800 -0.028 0.000 2.408 124 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 124 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 124 G C 1.696 176.584 174.900 -0.020 0.000 1.150 124 G CA 0.607 45.692 45.100 -0.025 0.000 0.776 124 G HN 1.120 nan 8.290 nan 0.000 0.542 125 A N 1.142 123.954 122.820 -0.013 0.000 2.024 125 A HA -0.080 4.240 4.320 0.000 0.000 0.220 125 A C 2.000 179.569 177.584 -0.026 0.000 1.164 125 A CA 2.054 54.089 52.037 -0.004 0.000 0.643 125 A CB -0.260 18.745 19.000 0.008 0.000 0.806 125 A HN 0.321 nan 8.150 nan 0.000 0.451 126 D N -0.321 120.050 120.400 -0.048 0.000 2.194 126 D HA -0.002 4.638 4.640 0.000 0.000 0.204 126 D C 1.856 178.114 176.300 -0.071 0.000 0.964 126 D CA 0.807 54.764 54.000 -0.071 0.000 0.846 126 D CB -0.172 40.575 40.800 -0.089 0.000 0.962 126 D HN 0.531 nan 8.370 nan 0.000 0.490 127 I N 0.428 120.962 120.570 -0.061 0.000 2.333 127 I HA -0.172 3.998 4.170 0.000 0.000 0.246 127 I C 2.290 178.384 176.117 -0.037 0.000 1.106 127 I CA 0.211 61.474 61.300 -0.062 0.000 1.411 127 I CB -0.002 37.958 38.000 -0.067 0.000 1.082 127 I HN -0.043 nan 8.210 nan 0.000 0.420 128 L N 1.103 122.314 121.223 -0.020 0.000 1.944 128 L HA -0.256 4.084 4.340 0.000 0.000 0.218 128 L C 2.360 179.236 176.870 0.009 0.000 1.075 128 L CA 2.037 56.878 54.840 0.002 0.000 0.767 128 L CB -0.611 41.458 42.059 0.018 0.000 0.890 128 L HN 0.048 nan 8.230 nan 0.000 0.434 129 I N -0.985 119.590 120.570 0.008 0.000 2.194 129 I HA -0.302 3.868 4.170 0.000 0.000 0.246 129 I C 2.283 178.406 176.117 0.010 0.000 1.093 129 I CA 1.478 62.788 61.300 0.015 0.000 1.355 129 I CB -0.570 37.429 38.000 -0.002 0.000 1.046 129 I HN 0.402 nan 8.210 nan 0.000 0.413 130 L N -0.672 120.537 121.223 -0.024 0.000 2.056 130 L HA -0.165 4.175 4.340 0.000 0.000 0.207 130 L C 2.558 179.433 176.870 0.009 0.000 1.078 130 L CA 1.804 56.622 54.840 -0.036 0.000 0.749 130 L CB -0.758 41.243 42.059 -0.097 0.000 0.901 130 L HN 0.134 nan 8.230 nan 0.000 0.433 131 S N -0.344 115.357 115.700 0.002 0.000 2.356 131 S HA -0.148 4.322 4.470 0.000 0.000 0.223 131 S C 1.904 176.525 174.600 0.035 0.000 1.032 131 S CA 1.728 59.938 58.200 0.017 0.000 1.005 131 S CB -0.477 62.727 63.200 0.007 0.000 0.867 131 S HN 0.461 nan 8.310 nan 0.000 0.449 132 L N 1.062 122.307 121.223 0.038 0.000 2.012 132 L HA -0.146 4.194 4.340 0.000 0.000 0.210 132 L C 2.350 179.251 176.870 0.051 0.000 1.073 132 L CA 1.174 56.040 54.840 0.044 0.000 0.748 132 L CB -0.785 41.305 42.059 0.052 0.000 0.891 132 L HN 0.288 nan 8.230 nan 0.000 0.431 133 L N -0.702 120.563 121.223 0.069 0.000 2.012 133 L HA -0.230 4.110 4.340 0.000 0.000 0.210 133 L C 2.629 179.556 176.870 0.095 0.000 1.073 133 L CA 1.094 55.990 54.840 0.092 0.000 0.748 133 L CB -0.568 41.593 42.059 0.170 0.000 0.891 133 L HN 0.060 nan 8.230 nan 0.000 0.431 134 V N 0.142 120.121 119.914 0.110 0.000 2.332 134 V HA -0.327 3.793 4.120 0.000 0.000 0.248 134 V C 2.276 178.408 176.094 0.063 0.000 1.055 134 V CA 1.961 64.319 62.300 0.097 0.000 1.038 134 V CB -0.268 31.607 31.823 0.086 0.000 0.651 134 V HN 0.323 nan 8.190 nan 0.000 0.450 135 I N -0.572 120.029 120.570 0.052 0.000 2.233 135 I HA -0.246 3.924 4.170 0.000 0.000 0.243 135 I C 2.576 178.720 176.117 0.045 0.000 1.093 135 I CA 1.535 62.858 61.300 0.040 0.000 1.380 135 I CB -0.273 37.745 38.000 0.030 0.000 1.067 135 I HN 0.329 nan 8.210 nan 0.000 0.413 136 Q N 0.106 119.934 119.800 0.046 0.000 2.226 136 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 136 Q C 2.214 178.297 176.000 0.137 0.000 0.975 136 Q CA 1.763 57.599 55.803 0.056 0.000 0.866 136 Q CB -0.468 28.264 28.738 -0.010 0.000 0.915 136 Q HN 0.572 nan 8.270 nan 0.000 0.440 137 C N -0.987 118.362 119.300 0.083 0.000 2.505 137 C HA 0.286 4.746 4.460 0.000 0.000 0.279 137 C C 2.608 177.624 174.990 0.044 0.000 1.316 137 C CA 0.819 59.874 59.018 0.062 0.000 1.720 137 C CB -1.188 26.561 27.740 0.015 0.000 2.050 137 C HN 0.666 nan 8.230 nan 0.000 0.493 138 A N 0.414 123.257 122.820 0.038 0.000 1.898 138 A HA -0.015 4.305 4.320 0.000 0.000 0.216 138 A C 2.165 179.752 177.584 0.005 0.000 1.181 138 A CA 1.516 53.564 52.037 0.018 0.000 0.620 138 A CB -0.738 18.275 19.000 0.022 0.000 0.819 138 A HN 0.635 nan 8.150 nan 0.000 0.442 139 L N -0.644 120.595 121.223 0.026 0.000 2.079 139 L HA -0.175 4.165 4.340 0.000 0.000 0.210 139 L C 2.805 179.634 176.870 -0.068 0.000 1.081 139 L CA 1.181 56.022 54.840 0.002 0.000 0.752 139 L CB -0.843 41.257 42.059 0.068 0.000 0.896 139 L HN 0.525 nan 8.230 nan 0.000 0.433 140 G N 0.097 108.885 108.800 -0.020 0.000 2.421 140 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 140 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 140 G C 1.580 176.364 174.900 -0.194 0.000 1.171 140 G CA 0.406 45.340 45.100 -0.276 0.000 0.775 140 G HN 0.245 nan 8.290 nan 0.000 0.543 141 L N -0.206 120.966 121.223 -0.086 0.000 2.261 141 L HA -0.043 4.297 4.340 0.000 0.000 0.216 141 L C 2.513 179.342 176.870 -0.068 0.000 1.114 141 L CA 0.128 54.928 54.840 -0.067 0.000 0.777 141 L CB -0.293 41.743 42.059 -0.038 0.000 0.910 141 L HN 0.136 nan 8.230 nan 0.000 0.440 142 L N -0.476 120.700 121.223 -0.078 0.000 2.395 142 L HA -0.081 4.259 4.340 0.000 0.000 0.218 142 L C 2.713 179.578 176.870 -0.008 0.000 1.130 142 L CA 1.802 56.627 54.840 -0.026 0.000 0.826 142 L CB -1.063 40.980 42.059 -0.026 0.000 0.941 142 L HN 0.376 nan 8.230 nan 0.000 0.451 143 T N -4.112 110.317 114.554 -0.208 0.000 3.055 143 T HA -0.032 4.318 4.350 0.000 0.000 0.265 143 T C 1.957 176.632 174.700 -0.042 0.000 1.111 143 T CA 0.516 62.391 62.100 -0.374 0.000 1.118 143 T CB -0.329 68.109 68.868 -0.717 0.000 0.909 143 T HN 0.207 nan 8.240 nan 0.000 0.501 144 I N 2.582 123.138 120.570 -0.024 0.000 2.127 144 I HA -0.072 4.098 4.170 0.000 0.000 0.241 144 I C -0.133 175.999 176.117 0.024 0.000 1.075 144 I CA 1.357 62.658 61.300 0.001 0.000 1.334 144 I CB -1.125 36.837 38.000 -0.064 0.000 1.040 144 I HN 0.257 nan 8.210 nan 0.000 0.405 145 P HA -0.153 nan 4.420 nan 0.000 0.225 145 P C 1.513 178.743 177.300 -0.117 0.000 1.148 145 P CA 1.569 64.618 63.100 -0.085 0.000 0.779 145 P CB -0.084 31.525 31.700 -0.153 0.000 0.780 146 F N 0.619 120.563 119.950 -0.010 0.000 2.270 146 F HA -0.007 4.520 4.527 0.000 0.000 0.295 146 F C 2.582 178.481 175.800 0.165 0.000 1.087 146 F CA 1.150 59.185 58.000 0.058 0.000 1.365 146 F CB -0.761 38.217 39.000 -0.036 0.000 1.056 146 F HN -0.140 nan 8.300 nan 0.000 0.506 147 S N 0.091 116.013 115.700 0.371 0.000 2.423 147 S HA -0.130 4.340 4.470 0.000 0.000 0.231 147 S C 2.328 177.047 174.600 0.199 0.000 1.014 147 S CA 0.798 59.165 58.200 0.279 0.000 0.965 147 S CB -0.585 62.758 63.200 0.238 0.000 0.785 147 S HN 0.350 nan 8.310 nan 0.000 0.495 148 A N 1.860 124.766 122.820 0.144 0.000 1.917 148 A HA -0.237 4.083 4.320 0.000 0.000 0.219 148 A C 2.036 179.693 177.584 0.121 0.000 1.182 148 A CA 1.576 53.672 52.037 0.098 0.000 0.633 148 A CB -0.744 18.274 19.000 0.030 0.000 0.819 148 A HN 0.557 nan 8.150 nan 0.000 0.448 149 Q N -0.967 118.934 119.800 0.168 0.000 2.368 149 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 149 Q C -0.075 176.009 176.000 0.139 0.000 0.982 149 Q CA 1.090 57.000 55.803 0.179 0.000 0.884 149 Q CB -0.167 28.743 28.738 0.286 0.000 0.933 149 Q HN 0.858 nan 8.270 nan 0.000 0.460 150 H N -0.908 118.189 119.070 0.046 0.000 2.439 150 H HA 0.174 4.730 4.556 0.000 0.000 0.230 150 H C 0.461 175.805 175.328 0.027 0.000 1.420 150 H CA -0.458 55.608 56.048 0.030 0.000 1.305 150 H CB 0.602 30.378 29.762 0.023 0.000 1.667 150 H HN 0.162 nan 8.280 nan 0.000 0.515 151 M N 0.999 120.663 119.600 0.107 0.000 2.623 151 M HA -0.116 4.364 4.480 0.000 0.000 0.258 151 M C 1.507 177.842 176.300 0.059 0.000 1.067 151 M CA 0.983 56.332 55.300 0.082 0.000 1.068 151 M CB -0.602 32.035 32.600 0.062 0.000 1.409 151 M HN 0.550 nan 8.290 nan 0.000 0.504 152 D N -1.010 119.422 120.400 0.053 0.000 2.347 152 D HA 0.016 4.656 4.640 0.000 0.000 0.213 152 D C 1.298 177.618 176.300 0.034 0.000 0.985 152 D CA 1.047 55.066 54.000 0.033 0.000 0.879 152 D CB -0.077 40.734 40.800 0.020 0.000 0.919 152 D HN 0.446 nan 8.370 nan 0.000 0.526 153 G N 1.017 109.846 108.800 0.048 0.000 2.132 153 G HA2 -0.362 3.598 3.960 0.000 0.000 0.234 153 G HA3 -0.362 3.598 3.960 0.000 0.000 0.234 153 G C 1.095 175.997 174.900 0.004 0.000 0.989 153 G CA 0.846 45.957 45.100 0.018 0.000 0.676 153 G HN 0.522 nan 8.290 nan 0.000 0.522 154 S N -0.205 115.522 115.700 0.045 0.000 2.348 154 S HA -0.084 4.386 4.470 0.000 0.000 0.221 154 S C 1.828 176.399 174.600 -0.048 0.000 1.033 154 S CA 1.629 59.852 58.200 0.037 0.000 1.010 154 S CB -0.213 63.068 63.200 0.136 0.000 0.891 154 S HN 0.414 nan 8.310 nan 0.000 0.442 155 E N 1.245 121.374 120.200 -0.118 0.000 2.038 155 E HA -0.160 4.190 4.350 0.000 0.000 0.195 155 E C 2.078 178.489 176.600 -0.315 0.000 1.000 155 E CA 1.407 57.615 56.400 -0.319 0.000 0.803 155 E CB -0.505 28.907 29.700 -0.480 0.000 0.750 155 E HN 0.657 nan 8.360 nan 0.000 0.448 156 M N -0.045 119.422 119.600 -0.221 0.000 2.149 156 M HA -0.226 4.254 4.480 0.000 0.000 0.261 156 M C 2.319 178.535 176.300 -0.140 0.000 1.064 156 M CA 1.338 56.528 55.300 -0.183 0.000 1.102 156 M CB -0.037 32.502 32.600 -0.102 0.000 1.369 156 M HN 0.066 nan 8.290 nan 0.000 0.408 157 M N 0.694 120.233 119.600 -0.101 0.000 2.108 157 M HA -0.208 4.272 4.480 0.000 0.000 0.261 157 M C 1.754 178.014 176.300 -0.066 0.000 1.066 157 M CA 1.988 57.246 55.300 -0.069 0.000 1.107 157 M CB -0.236 32.342 32.600 -0.038 0.000 1.356 157 M HN 0.146 nan 8.290 nan 0.000 0.406 158 K N -0.571 119.779 120.400 -0.082 0.000 2.002 158 K HA -0.139 4.181 4.320 0.000 0.000 0.209 158 K C 1.878 178.447 176.600 -0.051 0.000 1.048 158 K CA 1.278 57.535 56.287 -0.049 0.000 0.930 158 K CB -0.496 31.937 32.500 -0.112 0.000 0.714 158 K HN 0.264 nan 8.250 nan 0.000 0.438 159 L N 0.918 122.056 121.223 -0.143 0.000 1.989 159 L HA -0.177 4.163 4.340 0.000 0.000 0.211 159 L C 2.445 179.324 176.870 0.015 0.000 1.071 159 L CA 1.609 56.393 54.840 -0.092 0.000 0.749 159 L CB -1.176 40.758 42.059 -0.210 0.000 0.890 159 L HN 0.027 nan 8.230 nan 0.000 0.431 160 V N 0.100 119.973 119.914 -0.069 0.000 2.594 160 V HA -0.181 3.939 4.120 0.000 0.000 0.253 160 V C 2.628 178.629 176.094 -0.156 0.000 1.069 160 V CA 1.591 63.834 62.300 -0.095 0.000 1.082 160 V CB -1.227 30.529 31.823 -0.112 0.000 0.680 160 V HN 0.568 nan 8.190 nan 0.000 0.469 161 G N -1.161 107.530 108.800 -0.182 0.000 2.402 161 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 161 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 161 G C 1.299 175.805 174.900 -0.658 0.000 1.162 161 G CA 0.689 45.516 45.100 -0.454 0.000 0.777 161 G HN 0.641 nan 8.290 nan 0.000 0.539 162 W N 1.864 122.920 121.300 -0.407 0.000 2.353 162 W HA 0.055 4.715 4.660 0.000 0.000 0.319 162 W C 2.715 179.103 176.519 -0.219 0.000 1.207 162 W CA 2.479 59.691 57.345 -0.222 0.000 1.291 162 W CB -0.513 28.883 29.460 -0.106 0.000 1.159 162 W HN 0.260 nan 8.180 nan 0.000 0.478 163 A N 0.589 123.257 122.820 -0.253 0.000 1.869 163 A HA -0.364 3.956 4.320 0.000 0.000 0.218 163 A C 1.918 179.165 177.584 -0.563 0.000 1.203 163 A CA 2.455 54.142 52.037 -0.584 0.000 0.638 163 A CB -1.275 17.616 19.000 -0.181 0.000 0.831 163 A HN 0.612 nan 8.150 nan 0.000 0.450 164 Q N -0.285 119.277 119.800 -0.396 0.000 2.364 164 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 164 Q C 2.280 178.077 176.000 -0.339 0.000 0.977 164 Q CA 1.315 56.914 55.803 -0.339 0.000 0.885 164 Q CB -0.148 28.422 28.738 -0.279 0.000 0.941 164 Q HN 0.732 nan 8.270 nan 0.000 0.464 165 S N -0.001 115.460 115.700 -0.399 0.000 2.377 165 S HA -0.079 4.391 4.470 0.000 0.000 0.223 165 S C 2.142 176.601 174.600 -0.235 0.000 1.030 165 S CA 0.771 58.822 58.200 -0.249 0.000 0.970 165 S CB -0.138 62.973 63.200 -0.147 0.000 0.830 165 S HN 0.126 nan 8.310 nan 0.000 0.473 166 V N 2.704 122.322 119.914 -0.492 0.000 2.233 166 V HA -0.175 3.945 4.120 0.000 0.000 0.247 166 V C 2.561 178.322 176.094 -0.556 0.000 1.050 166 V CA 1.925 63.873 62.300 -0.587 0.000 1.010 166 V CB -1.130 30.096 31.823 -0.995 0.000 0.637 166 V HN 0.577 nan 8.190 nan 0.000 0.444 167 V N -0.186 119.433 119.914 -0.491 0.000 3.186 167 V HA -0.121 3.999 4.120 0.000 0.000 0.270 167 V C 1.823 177.843 176.094 -0.123 0.000 1.149 167 V CA 2.146 64.240 62.300 -0.343 0.000 1.160 167 V CB -1.386 30.287 31.823 -0.250 0.000 0.758 167 V HN 0.744 nan 8.190 nan 0.000 0.516 168 T N -5.306 109.223 114.554 -0.042 0.000 3.044 168 T HA 0.342 4.692 4.350 0.000 0.000 0.260 168 T C 0.456 175.474 174.700 0.530 0.000 1.019 168 T CA 0.102 62.378 62.100 0.294 0.000 0.921 168 T CB -0.386 68.623 68.868 0.236 0.000 1.053 168 T HN 0.549 nan 8.240 nan 0.000 0.533 169 F N 0.741 120.789 119.950 0.164 0.000 3.056 169 F HA -0.144 4.383 4.527 0.000 0.000 0.301 169 F C -0.104 175.709 175.800 0.023 0.000 0.907 169 F CA -0.147 57.904 58.000 0.084 0.000 1.113 169 F CB -2.995 35.981 39.000 -0.039 0.000 1.123 169 F HN 0.420 nan 8.300 nan 0.000 0.661 170 H N -0.036 119.087 119.070 0.089 0.000 2.597 170 H HA 0.561 5.117 4.556 0.000 0.000 0.303 170 H C 0.965 176.340 175.328 0.078 0.000 1.057 170 H CA -0.074 56.021 56.048 0.078 0.000 1.261 170 H CB 0.750 30.551 29.762 0.065 0.000 1.397 170 H HN 0.352 nan 8.280 nan 0.000 0.461 171 G N 1.440 110.322 108.800 0.137 0.000 2.750 171 G HA2 0.303 4.263 3.960 0.000 0.000 0.250 171 G HA3 0.303 4.263 3.960 0.000 0.000 0.250 171 G C 0.919 175.907 174.900 0.147 0.000 1.230 171 G CA -0.101 45.075 45.100 0.127 0.000 0.883 171 G HN 1.016 nan 8.290 nan 0.000 0.573 172 G N -1.640 107.245 108.800 0.142 0.000 2.198 172 G HA2 0.060 4.020 3.960 0.000 0.000 0.260 172 G HA3 0.060 4.020 3.960 0.000 0.000 0.260 172 G C 1.254 176.257 174.900 0.172 0.000 1.025 172 G CA 1.164 46.344 45.100 0.133 0.000 0.769 172 G HN 1.702 nan 8.290 nan 0.000 0.507 173 A N 0.404 123.364 122.820 0.233 0.000 1.972 173 A HA 0.162 4.482 4.320 0.000 0.000 0.219 173 A C 2.644 180.519 177.584 0.485 0.000 1.169 173 A CA 2.422 54.660 52.037 0.335 0.000 0.635 173 A CB -0.667 18.395 19.000 0.102 0.000 0.810 173 A HN 1.776 nan 8.150 nan 0.000 0.446 174 S N -0.488 115.453 115.700 0.402 0.000 2.537 174 S HA -0.200 4.270 4.470 0.000 0.000 0.240 174 S C 1.665 176.344 174.600 0.132 0.000 0.981 174 S CA 1.254 59.636 58.200 0.302 0.000 0.948 174 S CB -0.413 62.964 63.200 0.295 0.000 0.759 174 S HN 0.721 nan 8.310 nan 0.000 0.531 175 Q N 0.381 120.248 119.800 0.112 0.000 2.083 175 Q HA -0.046 4.294 4.340 0.000 0.000 0.198 175 Q C 1.948 177.925 176.000 -0.038 0.000 0.969 175 Q CA 1.265 57.064 55.803 -0.007 0.000 0.838 175 Q CB -0.305 28.386 28.738 -0.077 0.000 0.900 175 Q HN 0.712 nan 8.270 nan 0.000 0.436 176 H N 0.467 119.572 119.070 0.058 0.000 2.460 176 H HA -0.126 4.430 4.556 0.000 0.000 0.297 176 H C 2.011 177.320 175.328 -0.033 0.000 1.103 176 H CA 1.076 57.142 56.048 0.030 0.000 1.292 176 H CB 0.053 29.865 29.762 0.083 0.000 1.376 176 H HN 0.257 nan 8.280 nan 0.000 0.531 177 L N 0.548 121.790 121.223 0.033 0.000 2.291 177 L HA -0.062 4.278 4.340 0.000 0.000 0.214 177 L C 0.369 177.151 176.870 -0.147 0.000 1.120 177 L CA 0.148 54.890 54.840 -0.164 0.000 0.799 177 L CB -0.260 41.547 42.059 -0.421 0.000 0.925 177 L HN 0.036 nan 8.230 nan 0.000 0.446 178 D N 1.310 121.659 120.400 -0.086 0.000 3.061 178 D HA -0.011 4.629 4.640 0.000 0.000 0.226 178 D C 1.143 177.406 176.300 -0.062 0.000 1.168 178 D CA 1.508 55.471 54.000 -0.062 0.000 0.822 178 D CB 0.682 41.460 40.800 -0.037 0.000 1.152 178 D HN 0.466 nan 8.370 nan 0.000 0.555 179 G N 1.623 110.389 108.800 -0.057 0.000 2.604 179 G HA2 -0.290 3.670 3.960 0.000 0.000 0.205 179 G HA3 -0.290 3.670 3.960 0.000 0.000 0.205 179 G C 0.500 175.364 174.900 -0.060 0.000 1.186 179 G CA -0.059 45.017 45.100 -0.041 0.000 0.753 179 G HN 0.689 nan 8.290 nan 0.000 0.526 180 V N 2.839 122.676 119.914 -0.128 0.000 2.992 180 V HA 0.317 4.437 4.120 0.000 0.000 0.294 180 V C 1.372 177.451 176.094 -0.024 0.000 1.254 180 V CA 1.151 63.350 62.300 -0.169 0.000 1.359 180 V CB 0.612 32.254 31.823 -0.301 0.000 0.914 180 V HN 1.996 nan 8.190 nan 0.000 0.519 181 A N 5.881 128.762 122.820 0.102 0.000 2.448 181 A HA 0.239 4.559 4.320 0.000 0.000 0.239 181 A C 0.624 178.265 177.584 0.096 0.000 1.080 181 A CA 0.445 52.567 52.037 0.142 0.000 0.779 181 A CB -0.202 18.882 19.000 0.140 0.000 1.026 181 A HN 1.091 nan 8.150 nan 0.000 0.499 182 F N 1.594 121.456 119.950 -0.145 0.000 2.134 182 F HA -0.167 4.360 4.527 0.000 0.000 0.299 182 F C 1.744 177.397 175.800 -0.245 0.000 1.097 182 F CA 1.818 59.720 58.000 -0.164 0.000 1.264 182 F CB -0.374 38.544 39.000 -0.137 0.000 1.001 182 F HN 0.540 nan 8.300 nan 0.000 0.479 183 I N -0.017 120.249 120.570 -0.506 0.000 2.181 183 I HA -0.368 3.802 4.170 0.000 0.000 0.247 183 I C 2.102 177.849 176.117 -0.617 0.000 1.081 183 I CA 1.799 62.672 61.300 -0.712 0.000 1.340 183 I CB -0.880 36.462 38.000 -1.096 0.000 1.036 183 I HN 0.096 nan 8.210 nan 0.000 0.417 184 F N 0.489 120.206 119.950 -0.389 0.000 2.234 184 F HA -0.131 4.396 4.527 0.000 0.000 0.299 184 F C 2.509 178.135 175.800 -0.290 0.000 1.087 184 F CA 1.114 58.940 58.000 -0.290 0.000 1.340 184 F CB -0.724 38.105 39.000 -0.284 0.000 1.031 184 F HN -0.015 nan 8.300 nan 0.000 0.500 185 R N 0.523 120.896 120.500 -0.210 0.000 2.080 185 R HA -0.155 4.185 4.340 0.000 0.000 0.236 185 R C 2.315 178.490 176.300 -0.209 0.000 1.137 185 R CA 1.343 57.317 56.100 -0.210 0.000 0.943 185 R CB -1.306 28.834 30.300 -0.266 0.000 0.846 185 R HN 0.348 nan 8.270 nan 0.000 0.431 186 L N -0.578 120.372 121.223 -0.455 0.000 1.956 186 L HA -0.267 4.073 4.340 0.000 0.000 0.216 186 L C 2.614 179.382 176.870 -0.171 0.000 1.073 186 L CA 1.941 56.557 54.840 -0.375 0.000 0.762 186 L CB -0.846 40.953 42.059 -0.432 0.000 0.889 186 L HN 0.265 nan 8.230 nan 0.000 0.433 187 H N 0.203 119.145 119.070 -0.213 0.000 2.321 187 H HA -0.212 4.344 4.556 0.000 0.000 0.295 187 H C 2.174 177.483 175.328 -0.032 0.000 1.102 187 H CA 1.941 57.927 56.048 -0.104 0.000 1.266 187 H CB -0.144 29.558 29.762 -0.099 0.000 1.363 187 H HN 0.155 nan 8.280 nan 0.000 0.492 188 L N -0.844 120.386 121.223 0.011 0.000 2.131 188 L HA -0.144 4.196 4.340 0.000 0.000 0.210 188 L C 2.377 179.244 176.870 -0.005 0.000 1.092 188 L CA 0.847 55.678 54.840 -0.015 0.000 0.759 188 L CB -0.333 41.653 42.059 -0.121 0.000 0.903 188 L HN 0.239 nan 8.230 nan 0.000 0.435 189 V N -0.264 119.611 119.914 -0.065 0.000 2.256 189 V HA -0.242 3.878 4.120 0.000 0.000 0.240 189 V C 2.293 178.406 176.094 0.033 0.000 1.036 189 V CA 1.274 63.530 62.300 -0.074 0.000 1.008 189 V CB -0.345 31.282 31.823 -0.326 0.000 0.648 189 V HN 0.272 nan 8.190 nan 0.000 0.453 190 L N 1.489 122.688 121.223 -0.040 0.000 2.043 190 L HA -0.112 4.228 4.340 0.000 0.000 0.212 190 L C 2.279 179.169 176.870 0.034 0.000 1.075 190 L CA 2.597 57.438 54.840 0.002 0.000 0.752 190 L CB -1.396 40.637 42.059 -0.044 0.000 0.891 190 L HN 0.306 nan 8.230 nan 0.000 0.432 191 G N -0.639 108.134 108.800 -0.044 0.000 2.491 191 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 191 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 191 G C 1.557 176.561 174.900 0.173 0.000 1.180 191 G CA 1.257 46.354 45.100 -0.004 0.000 0.774 191 G HN 0.461 nan 8.290 nan 0.000 0.562 192 M N 0.334 120.027 119.600 0.155 0.000 2.229 192 M HA -0.051 4.429 4.480 0.000 0.000 0.264 192 M C 2.729 179.150 176.300 0.202 0.000 1.063 192 M CA 1.465 56.842 55.300 0.128 0.000 1.114 192 M CB -0.468 32.136 32.600 0.006 0.000 1.387 192 M HN 0.134 nan 8.290 nan 0.000 0.420 193 T N 1.355 116.084 114.554 0.291 0.000 2.803 193 T HA -0.102 4.248 4.350 0.000 0.000 0.269 193 T C 1.750 176.605 174.700 0.259 0.000 1.052 193 T CA 1.051 63.347 62.100 0.328 0.000 1.136 193 T CB -0.293 68.758 68.868 0.305 0.000 0.864 193 T HN 0.361 nan 8.240 nan 0.000 0.467 194 L N -0.571 120.787 121.223 0.225 0.000 2.141 194 L HA 0.021 4.361 4.340 0.000 0.000 0.209 194 L C 2.050 179.036 176.870 0.192 0.000 1.094 194 L CA 1.056 56.004 54.840 0.179 0.000 0.763 194 L CB -0.491 41.627 42.059 0.099 0.000 0.908 194 L HN 0.223 nan 8.230 nan 0.000 0.437 195 F N -0.636 119.343 119.950 0.048 0.000 2.407 195 F HA -0.152 4.375 4.527 0.000 0.000 0.299 195 F C 2.102 178.027 175.800 0.209 0.000 1.097 195 F CA 0.824 58.810 58.000 -0.023 0.000 1.422 195 F CB -0.130 38.688 39.000 -0.304 0.000 1.067 195 F HN -0.017 nan 8.300 nan 0.000 0.539 196 L N -0.249 121.185 121.223 0.352 0.000 2.068 196 L HA -0.051 4.289 4.340 0.000 0.000 0.204 196 L C 1.816 178.958 176.870 0.454 0.000 1.076 196 L CA 1.748 56.798 54.840 0.350 0.000 0.753 196 L CB -0.523 41.694 42.059 0.262 0.000 0.910 196 L HN 0.045 nan 8.230 nan 0.000 0.439 197 L N -1.474 119.987 121.223 0.397 0.000 2.552 197 L HA -0.099 4.241 4.340 0.000 0.000 0.227 197 L C 2.202 179.276 176.870 0.341 0.000 1.146 197 L CA 0.270 55.356 54.840 0.409 0.000 0.858 197 L CB -0.659 41.563 42.059 0.272 0.000 0.969 197 L HN 0.251 nan 8.230 nan 0.000 0.451 198 F N 3.174 123.221 119.950 0.162 0.000 2.015 198 F HA -0.193 4.334 4.527 0.000 0.000 0.297 198 F C -0.201 175.586 175.800 -0.021 0.000 1.141 198 F CA 2.254 60.307 58.000 0.087 0.000 1.192 198 F CB -1.363 37.779 39.000 0.236 0.000 0.957 198 F HN 0.057 nan 8.300 nan 0.000 0.491 199 P HA -0.215 nan 4.420 nan 0.000 0.223 199 P C 0.705 177.666 177.300 -0.565 0.000 1.144 199 P CA 1.669 64.560 63.100 -0.348 0.000 0.783 199 P CB -0.537 30.857 31.700 -0.509 0.000 0.771 200 F N 0.026 120.020 119.950 0.073 0.000 2.684 200 F HA 0.198 4.725 4.527 0.000 0.000 0.298 200 F C 1.512 177.301 175.800 -0.018 0.000 1.120 200 F CA -0.462 57.562 58.000 0.040 0.000 1.332 200 F CB -0.016 39.027 39.000 0.071 0.000 0.986 200 F HN -0.030 nan 8.300 nan 0.000 0.524 201 S N -0.064 115.620 115.700 -0.026 0.000 2.900 201 S HA 0.433 4.903 4.470 0.000 0.000 0.320 201 S C 1.031 175.507 174.600 -0.207 0.000 1.130 201 S CA -0.927 57.224 58.200 -0.082 0.000 0.863 201 S CB 1.253 64.408 63.200 -0.074 0.000 1.295 201 S HN 0.281 nan 8.310 nan 0.000 0.596 202 R N 0.026 120.409 120.500 -0.195 0.000 2.240 202 R HA 0.303 4.643 4.340 0.000 0.000 0.203 202 R C 1.527 177.704 176.300 -0.205 0.000 1.011 202 R CA 0.454 56.423 56.100 -0.218 0.000 1.007 202 R CB -0.935 29.252 30.300 -0.188 0.000 0.911 202 R HN 0.581 nan 8.270 nan 0.000 0.468 203 L N 1.756 122.774 121.223 -0.342 0.000 2.263 203 L HA -0.180 4.160 4.340 0.000 0.000 0.216 203 L C 2.112 178.450 176.870 -0.887 0.000 1.111 203 L CA 0.994 55.497 54.840 -0.563 0.000 0.773 203 L CB -0.809 40.739 42.059 -0.851 0.000 0.906 203 L HN 0.303 nan 8.230 nan 0.000 0.439 204 I N -2.092 117.942 120.570 -0.893 0.000 2.530 204 I HA -0.294 3.876 4.170 0.000 0.000 0.257 204 I C 2.592 178.387 176.117 -0.536 0.000 1.179 204 I CA 1.554 62.362 61.300 -0.821 0.000 1.440 204 I CB -1.384 35.739 38.000 -1.462 0.000 1.087 204 I HN 0.318 nan 8.210 nan 0.000 0.440 205 H N 1.735 120.519 119.070 -0.476 0.000 2.457 205 H HA -0.125 4.431 4.556 0.000 0.000 0.297 205 H C 2.034 177.343 175.328 -0.032 0.000 1.092 205 H CA 1.911 57.824 56.048 -0.224 0.000 1.309 205 H CB -1.043 28.620 29.762 -0.165 0.000 1.382 205 H HN 0.457 nan 8.280 nan 0.000 0.535 206 I N 0.066 120.362 120.570 -0.456 0.000 2.151 206 I HA -0.299 3.871 4.170 0.000 0.000 0.243 206 I C 2.248 178.337 176.117 -0.046 0.000 1.080 206 I CA 1.758 62.855 61.300 -0.338 0.000 1.339 206 I CB -0.659 37.132 38.000 -0.348 0.000 1.039 206 I HN 0.199 nan 8.210 nan 0.000 0.409 207 W N 0.855 122.212 121.300 0.095 0.000 2.341 207 W HA -0.192 4.468 4.660 0.000 0.000 0.283 207 W C 2.497 179.132 176.519 0.192 0.000 1.215 207 W CA 0.936 58.400 57.345 0.199 0.000 1.211 207 W CB -0.460 29.270 29.460 0.451 0.000 1.131 207 W HN -0.002 nan 8.180 nan 0.000 0.552 208 S N -0.260 115.713 115.700 0.455 0.000 2.575 208 S HA 0.021 4.491 4.470 0.000 0.000 0.215 208 S C 0.612 175.323 174.600 0.185 0.000 0.966 208 S CA -0.248 58.165 58.200 0.355 0.000 0.911 208 S CB -0.310 63.166 63.200 0.459 0.000 0.780 208 S HN -0.005 nan 8.310 nan 0.000 0.514 209 V N 5.831 125.810 119.914 0.108 0.000 2.699 209 V HA 0.003 4.123 4.120 0.000 0.000 0.296 209 V C -1.809 174.326 176.094 0.068 0.000 1.030 209 V CA -1.106 61.224 62.300 0.050 0.000 1.219 209 V CB 0.277 32.091 31.823 -0.016 0.000 0.848 209 V HN 0.208 nan 8.190 nan 0.000 0.468 210 P HA -0.024 nan 4.420 nan 0.000 0.251 210 P C 1.050 178.415 177.300 0.108 0.000 1.624 210 P CA 0.789 63.933 63.100 0.074 0.000 0.907 210 P CB -0.103 31.612 31.700 0.025 0.000 1.867 211 V N -0.582 119.385 119.914 0.088 0.000 2.358 211 V HA -0.191 3.929 4.120 0.000 0.000 0.246 211 V C 2.333 178.483 176.094 0.093 0.000 1.047 211 V CA 1.849 64.199 62.300 0.083 0.000 1.035 211 V CB -1.268 30.588 31.823 0.056 0.000 0.658 211 V HN 0.266 nan 8.190 nan 0.000 0.452 212 E N 0.267 120.521 120.200 0.090 0.000 2.333 212 E HA -0.329 4.021 4.350 0.000 0.000 0.200 212 E C 1.937 178.605 176.600 0.114 0.000 1.010 212 E CA 1.880 58.328 56.400 0.079 0.000 0.841 212 E CB -0.668 29.073 29.700 0.067 0.000 0.757 212 E HN 0.850 nan 8.360 nan 0.000 0.508 213 Y N 0.911 121.212 120.300 0.002 0.000 2.352 213 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 213 Y C 2.197 178.079 175.900 -0.030 0.000 1.136 213 Y CA 0.936 59.033 58.100 -0.005 0.000 1.227 213 Y CB 0.022 38.493 38.460 0.017 0.000 0.991 213 Y HN -0.016 nan 8.280 nan 0.000 0.545 214 L N -0.247 120.938 121.223 -0.064 0.000 2.265 214 L HA -0.165 4.175 4.340 0.000 0.000 0.215 214 L C 1.953 178.701 176.870 -0.202 0.000 1.117 214 L CA 1.776 56.515 54.840 -0.169 0.000 0.782 214 L CB -0.589 41.439 42.059 -0.052 0.000 0.914 214 L HN 0.379 nan 8.230 nan 0.000 0.441 215 T N -4.601 109.865 114.554 -0.147 0.000 3.040 215 T HA 0.114 4.464 4.350 0.000 0.000 0.266 215 T C 0.804 175.416 174.700 -0.146 0.000 1.005 215 T CA -0.462 61.558 62.100 -0.134 0.000 0.906 215 T CB 0.202 69.029 68.868 -0.069 0.000 1.082 215 T HN 0.057 nan 8.240 nan 0.000 0.531 216 R N 2.017 122.414 120.500 -0.172 0.000 2.490 216 R HA 0.283 4.623 4.340 0.000 0.000 0.280 216 R C -0.260 175.922 176.300 -0.196 0.000 1.077 216 R CA -0.577 55.452 56.100 -0.118 0.000 1.065 216 R CB 0.512 30.812 30.300 0.001 0.000 1.003 216 R HN 0.073 nan 8.270 nan 0.000 0.470 217 K N 3.472 123.809 120.400 -0.106 0.000 2.382 217 K HA -0.067 4.253 4.320 0.000 0.000 0.275 217 K C 0.888 177.470 176.600 -0.030 0.000 1.009 217 K CA 0.380 56.609 56.287 -0.097 0.000 0.970 217 K CB 0.319 32.806 32.500 -0.021 0.000 0.934 217 K HN 0.631 nan 8.250 nan 0.000 0.479 218 Y N 0.784 121.087 120.300 0.005 0.000 2.070 218 Y HA -0.231 4.319 4.550 0.000 0.000 0.280 218 Y C 1.125 177.054 175.900 0.050 0.000 1.148 218 Y CA 1.001 59.123 58.100 0.036 0.000 1.125 218 Y CB 0.318 38.792 38.460 0.023 0.000 0.975 218 Y HN 0.406 nan 8.280 nan 0.000 0.492 219 Q N 1.160 121.086 119.800 0.210 0.000 2.286 219 Q HA 0.323 4.663 4.340 0.000 0.000 0.257 219 Q C -0.962 175.089 176.000 0.086 0.000 0.941 219 Q CA 0.249 56.124 55.803 0.122 0.000 0.912 219 Q CB 1.388 30.177 28.738 0.085 0.000 1.192 219 Q HN 0.339 nan 8.270 nan 0.000 0.410 220 L N 1.900 123.165 121.223 0.070 0.000 2.346 220 L HA 0.660 5.000 4.340 0.000 0.000 0.276 220 L C -0.551 176.338 176.870 0.031 0.000 1.006 220 L CA -1.015 53.853 54.840 0.048 0.000 0.817 220 L CB 2.022 44.110 42.059 0.048 0.000 1.272 220 L HN 0.197 nan 8.230 nan 0.000 0.421 221 V N 3.220 123.146 119.914 0.021 0.000 2.686 221 V HA 0.475 4.595 4.120 0.000 0.000 0.306 221 V C -0.402 175.695 176.094 0.004 0.000 1.065 221 V CA -0.655 61.654 62.300 0.014 0.000 0.894 221 V CB 2.439 34.272 31.823 0.016 0.000 1.004 221 V HN 0.685 nan 8.190 nan 0.000 0.424 222 R N 2.631 123.131 120.500 -0.000 0.000 2.393 222 R HA 0.773 5.113 4.340 0.000 0.000 0.310 222 R C 0.075 176.377 176.300 0.002 0.000 0.968 222 R CA -0.353 55.739 56.100 -0.013 0.000 0.867 222 R CB 2.015 32.300 30.300 -0.025 0.000 1.124 222 R HN 0.848 nan 8.270 nan 0.000 0.450 223 A N 3.171 125.994 122.820 0.006 0.000 2.310 223 A HA 0.263 4.583 4.320 0.000 0.000 0.260 223 A C 0.122 177.743 177.584 0.062 0.000 1.112 223 A CA -0.406 51.651 52.037 0.033 0.000 0.804 223 A CB 0.335 19.360 19.000 0.042 0.000 1.081 223 A HN 0.707 nan 8.150 nan 0.000 0.499 224 R N -0.162 120.378 120.500 0.067 0.000 2.640 224 R HA 0.336 4.676 4.340 0.000 0.000 0.270 224 R C -0.298 176.096 176.300 0.157 0.000 1.024 224 R CA 0.793 56.940 56.100 0.078 0.000 1.085 224 R CB 0.071 30.398 30.300 0.045 0.000 0.963 224 R HN 0.882 nan 8.270 nan 0.000 0.426 225 H N 0.000 119.068 119.070 -0.003 0.000 2.539 225 H HA 0.000 4.556 4.556 0.000 0.000 0.296 225 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496