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 3cue_1_U DATA FIRST_RESID 1 DATA SEQUENCE MGIYSFWIFD RHCNCIFDRE WXXXXXXXXX XXXXKQNEED AKLLYGMIFS DATA SEQUENCE LRSITQKLSK GSVKNDIRSI STGKYRVHTY CTASGLWFVL LSDFKQQSYT DATA SEQUENCE QVLQYIYSHI YVKYVSNNLL SPYDFAENEN EMRGQGTRKI TNRNFISVLE DATA SEQUENCE SFLAPM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.104 176.300 -0.327 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 G N 1.064 109.721 108.800 -0.238 0.000 2.594 2 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.297 2 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.297 2 G C -0.142 174.491 174.900 -0.445 0.000 1.273 2 G CA 0.217 45.163 45.100 -0.256 0.000 0.974 2 G HN 1.538 nan 8.290 nan 0.000 0.552 3 I N -1.563 118.730 120.570 -0.460 0.000 2.440 3 I HA 0.560 4.730 4.170 -0.000 0.000 0.294 3 I C 0.939 176.826 176.117 -0.383 0.000 0.995 3 I CA -0.880 60.158 61.300 -0.437 0.000 1.306 3 I CB 1.047 38.875 38.000 -0.286 0.000 1.407 3 I HN 0.637 nan 8.210 nan 0.000 0.501 4 Y N 3.007 123.184 120.300 -0.205 0.000 2.347 4 Y HA 0.052 4.602 4.550 -0.000 0.000 0.294 4 Y C 0.930 176.840 175.900 0.016 0.000 1.117 4 Y CA 0.099 58.116 58.100 -0.139 0.000 1.184 4 Y CB 0.527 38.951 38.460 -0.061 0.000 1.047 4 Y HN 0.828 nan 8.280 nan 0.000 0.546 5 S N -1.019 114.842 115.700 0.269 0.000 2.558 5 S HA 0.324 4.794 4.470 -0.000 0.000 0.277 5 S C -1.538 173.214 174.600 0.253 0.000 1.143 5 S CA -0.905 57.377 58.200 0.137 0.000 0.865 5 S CB 1.660 64.834 63.200 -0.044 0.000 1.102 5 S HN 0.080 nan 8.310 nan 0.000 0.454 6 F N 2.155 122.033 119.950 -0.120 0.000 2.469 6 F HA 0.819 5.346 4.527 -0.000 0.000 0.332 6 F C -1.397 174.325 175.800 -0.131 0.000 1.103 6 F CA -1.097 56.953 58.000 0.084 0.000 0.979 6 F CB 1.052 40.175 39.000 0.205 0.000 1.137 6 F HN 0.716 nan 8.300 nan 0.000 0.463 7 W N 8.169 129.214 121.300 -0.426 0.000 2.957 7 W HA 0.512 5.172 4.660 -0.000 0.000 0.336 7 W C -1.340 174.660 176.519 -0.864 0.000 1.087 7 W CA -0.903 56.084 57.345 -0.596 0.000 1.235 7 W CB 2.167 31.444 29.460 -0.306 0.000 1.399 7 W HN 0.284 nan 8.180 nan 0.000 0.480 8 I N 3.283 123.442 120.570 -0.684 0.000 2.493 8 I HA 0.428 4.598 4.170 -0.000 0.000 0.298 8 I C -0.926 174.809 176.117 -0.636 0.000 0.998 8 I CA -0.864 60.085 61.300 -0.586 0.000 1.137 8 I CB 1.461 39.243 38.000 -0.364 0.000 1.310 8 I HN 0.088 nan 8.210 nan 0.000 0.445 9 F N 3.317 123.125 119.950 -0.236 0.000 2.460 9 F HA 0.262 4.789 4.527 -0.000 0.000 0.341 9 F C 0.466 176.075 175.800 -0.319 0.000 1.130 9 F CA -0.744 57.093 58.000 -0.271 0.000 0.962 9 F CB 1.184 39.979 39.000 -0.342 0.000 1.171 9 F HN 0.427 nan 8.300 nan 0.000 0.436 10 D N 1.852 122.149 120.400 -0.173 0.000 2.261 10 D HA -0.086 4.554 4.640 -0.000 0.000 0.233 10 D C 1.145 177.294 176.300 -0.251 0.000 1.348 10 D CA 0.431 54.307 54.000 -0.205 0.000 0.886 10 D CB 0.737 41.416 40.800 -0.201 0.000 1.227 10 D HN 0.695 nan 8.370 nan 0.000 0.498 11 R N 0.226 120.552 120.500 -0.290 0.000 2.427 11 R HA 0.157 4.497 4.340 -0.000 0.000 0.262 11 R C 0.246 176.348 176.300 -0.329 0.000 0.943 11 R CA 0.055 56.021 56.100 -0.223 0.000 1.081 11 R CB 0.090 30.277 30.300 -0.188 0.000 1.166 11 R HN 0.311 nan 8.270 nan 0.000 0.534 12 H N -0.241 118.682 119.070 -0.246 0.000 2.674 12 H HA 0.262 4.818 4.556 -0.000 0.000 0.274 12 H C 0.120 175.218 175.328 -0.385 0.000 1.121 12 H CA -0.942 54.935 56.048 -0.284 0.000 1.132 12 H CB 0.424 30.005 29.762 -0.303 0.000 1.606 12 H HN 0.299 nan 8.280 nan 0.000 0.558 13 C N 0.621 119.627 119.300 -0.490 0.000 4.552 13 C HA -0.174 4.285 4.460 -0.000 0.000 0.268 13 C C 0.790 175.236 174.990 -0.906 0.000 1.288 13 C CA -0.092 58.331 59.018 -0.991 0.000 1.776 13 C CB -2.491 24.887 27.740 -0.603 0.000 1.415 13 C HN 0.550 nan 8.230 nan 0.000 0.729 14 N N -0.256 118.144 118.700 -0.501 0.000 2.492 14 N HA 0.512 5.252 4.740 -0.000 0.000 0.289 14 N C -0.308 175.085 175.510 -0.195 0.000 1.133 14 N CA 0.022 52.899 53.050 -0.288 0.000 0.961 14 N CB 1.551 39.948 38.487 -0.151 0.000 1.186 14 N HN 0.578 nan 8.380 nan 0.000 0.493 15 C N 4.258 123.488 119.300 -0.117 0.000 2.265 15 C HA 0.481 4.941 4.460 -0.000 0.000 0.332 15 C C 1.834 176.744 174.990 -0.134 0.000 1.248 15 C CA -0.566 58.362 59.018 -0.149 0.000 1.727 15 C CB -1.605 26.086 27.740 -0.082 0.000 2.348 15 C HN 0.724 nan 8.230 nan 0.000 0.519 16 I N 3.388 123.858 120.570 -0.167 0.000 2.556 16 I HA 0.234 4.404 4.170 -0.000 0.000 0.251 16 I C 0.076 176.230 176.117 0.061 0.000 1.105 16 I CA 0.715 61.983 61.300 -0.054 0.000 1.436 16 I CB 0.047 38.019 38.000 -0.048 0.000 1.139 16 I HN 0.474 nan 8.210 nan 0.000 0.438 17 F N 0.893 120.675 119.950 -0.279 0.000 2.569 17 F HA 0.369 4.896 4.527 -0.000 0.000 0.312 17 F C -1.017 174.547 175.800 -0.393 0.000 1.109 17 F CA -1.114 56.741 58.000 -0.242 0.000 0.919 17 F CB 1.262 40.190 39.000 -0.120 0.000 1.211 17 F HN -0.113 nan 8.300 nan 0.000 0.446 18 D N 3.469 123.344 120.400 -0.876 0.000 2.592 18 D HA 0.678 5.318 4.640 -0.000 0.000 0.259 18 D C -0.914 174.862 176.300 -0.873 0.000 1.144 18 D CA -0.529 52.910 54.000 -0.935 0.000 1.080 18 D CB 1.072 41.503 40.800 -0.616 0.000 1.225 18 D HN 0.267 nan 8.370 nan 0.000 0.619 19 R N 0.057 120.103 120.500 -0.756 0.000 4.287 19 R HA 0.141 4.481 4.340 -0.000 0.000 0.240 19 R C -1.212 174.907 176.300 -0.301 0.000 1.008 19 R CA -0.272 55.598 56.100 -0.384 0.000 1.248 19 R CB 1.100 31.335 30.300 -0.108 0.000 1.227 19 R HN 0.530 nan 8.270 nan 0.000 0.590 20 E N 1.247 121.390 120.200 -0.095 0.000 2.762 20 E HA 0.537 4.887 4.350 -0.000 0.000 0.193 20 E C -0.290 176.455 176.600 0.242 0.000 0.700 20 E CA -0.253 56.160 56.400 0.022 0.000 1.196 20 E CB 1.423 31.123 29.700 0.000 0.000 1.804 20 E HN 0.485 nan 8.360 nan 0.000 0.381 36 Q N 0.880 120.689 119.800 0.016 0.000 2.119 36 Q HA 0.068 4.408 4.340 -0.000 0.000 0.201 36 Q C 1.185 177.209 176.000 0.040 0.000 0.972 36 Q CA 1.304 57.120 55.803 0.022 0.000 0.847 36 Q CB -0.083 28.667 28.738 0.019 0.000 0.903 36 Q HN 0.270 nan 8.270 nan 0.000 0.433 37 N N 1.333 120.062 118.700 0.048 0.000 2.166 37 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 37 N C 1.739 177.324 175.510 0.126 0.000 1.019 37 N CA 1.522 54.627 53.050 0.091 0.000 0.856 37 N CB -0.087 38.440 38.487 0.066 0.000 0.993 37 N HN 0.509 nan 8.380 nan 0.000 0.426 38 E N 1.796 122.045 120.200 0.080 0.000 2.118 38 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 38 E C 1.789 178.438 176.600 0.080 0.000 0.992 38 E CA 1.233 57.681 56.400 0.080 0.000 0.804 38 E CB -0.393 29.328 29.700 0.036 0.000 0.741 38 E HN 0.560 nan 8.360 nan 0.000 0.458 39 E N 1.522 121.757 120.200 0.059 0.000 2.106 39 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 39 E C 1.208 177.835 176.600 0.045 0.000 0.984 39 E CA 1.552 57.978 56.400 0.043 0.000 0.806 39 E CB -0.198 29.519 29.700 0.028 0.000 0.750 39 E HN 0.185 nan 8.360 nan 0.000 0.458 40 D N 1.195 121.630 120.400 0.058 0.000 2.149 40 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 40 D C 1.939 178.222 176.300 -0.028 0.000 0.990 40 D CA 1.765 55.780 54.000 0.024 0.000 0.839 40 D CB -0.235 40.605 40.800 0.065 0.000 0.948 40 D HN 0.405 nan 8.370 nan 0.000 0.460 41 A N 0.641 123.492 122.820 0.052 0.000 1.930 41 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 41 A C 1.965 179.635 177.584 0.144 0.000 1.175 41 A CA 1.266 53.337 52.037 0.057 0.000 0.627 41 A CB -0.300 18.851 19.000 0.250 0.000 0.815 41 A HN 0.126 nan 8.150 nan 0.000 0.443 42 K N -0.364 120.098 120.400 0.102 0.000 2.032 42 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 42 K C 1.905 178.535 176.600 0.051 0.000 1.048 42 K CA 1.674 58.016 56.287 0.091 0.000 0.927 42 K CB -0.541 31.988 32.500 0.048 0.000 0.712 42 K HN 0.592 nan 8.250 nan 0.000 0.441 43 L N -0.230 120.993 121.223 -0.001 0.000 2.072 43 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 43 L C 2.066 178.880 176.870 -0.094 0.000 1.079 43 L CA 1.384 56.201 54.840 -0.039 0.000 0.752 43 L CB -1.045 40.994 42.059 -0.034 0.000 0.906 43 L HN 0.041 nan 8.230 nan 0.000 0.436 44 L N -1.564 119.583 121.223 -0.127 0.000 2.079 44 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 44 L C 2.742 179.425 176.870 -0.311 0.000 1.081 44 L CA 1.353 56.068 54.840 -0.209 0.000 0.752 44 L CB -0.464 41.389 42.059 -0.344 0.000 0.896 44 L HN 0.475 nan 8.230 nan 0.000 0.433 45 Y N 0.446 120.460 120.300 -0.477 0.000 2.207 45 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 45 Y C 2.105 177.774 175.900 -0.384 0.000 1.156 45 Y CA 1.465 59.079 58.100 -0.809 0.000 1.182 45 Y CB -0.848 37.240 38.460 -0.619 0.000 0.979 45 Y HN 0.146 nan 8.280 nan 0.000 0.521 46 G N 0.299 108.847 108.800 -0.420 0.000 2.394 46 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.215 46 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.215 46 G C 1.761 176.543 174.900 -0.197 0.000 1.165 46 G CA 0.870 45.788 45.100 -0.303 0.000 0.784 46 G HN 0.532 nan 8.290 nan 0.000 0.535 47 M N 0.385 119.885 119.600 -0.167 0.000 2.108 47 M HA -0.019 4.461 4.480 -0.000 0.000 0.261 47 M C 2.105 178.338 176.300 -0.111 0.000 1.066 47 M CA 1.518 56.752 55.300 -0.110 0.000 1.107 47 M CB -0.146 32.407 32.600 -0.077 0.000 1.356 47 M HN 0.091 nan 8.290 nan 0.000 0.406 48 I N -0.203 120.285 120.570 -0.137 0.000 2.353 48 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 48 I C 2.399 178.510 176.117 -0.010 0.000 1.119 48 I CA 1.355 62.630 61.300 -0.041 0.000 1.417 48 I CB -1.762 36.250 38.000 0.020 0.000 1.078 48 I HN 0.374 nan 8.210 nan 0.000 0.421 49 F N 2.502 122.243 119.950 -0.349 0.000 2.128 49 F HA -0.197 4.330 4.527 -0.000 0.000 0.295 49 F C 2.796 178.499 175.800 -0.162 0.000 1.100 49 F CA 1.602 59.415 58.000 -0.311 0.000 1.260 49 F CB -0.443 38.149 39.000 -0.681 0.000 1.009 49 F HN 0.129 nan 8.300 nan 0.000 0.476 50 S N 0.624 116.113 115.700 -0.352 0.000 2.355 50 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 50 S C 2.206 176.626 174.600 -0.301 0.000 1.031 50 S CA 1.439 59.408 58.200 -0.385 0.000 0.993 50 S CB -1.182 61.910 63.200 -0.180 0.000 0.859 50 S HN 0.454 nan 8.310 nan 0.000 0.453 51 L N 1.193 122.300 121.223 -0.193 0.000 2.093 51 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 51 L C 3.147 179.929 176.870 -0.147 0.000 1.085 51 L CA 1.340 56.097 54.840 -0.138 0.000 0.755 51 L CB -0.460 41.547 42.059 -0.087 0.000 0.904 51 L HN 0.365 nan 8.230 nan 0.000 0.435 52 R N -0.479 119.927 120.500 -0.157 0.000 2.073 52 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 52 R C 2.481 178.674 176.300 -0.178 0.000 1.134 52 R CA 1.925 57.946 56.100 -0.132 0.000 0.952 52 R CB -0.221 30.045 30.300 -0.056 0.000 0.850 52 R HN 0.147 nan 8.270 nan 0.000 0.433 53 S N 0.385 115.900 115.700 -0.308 0.000 2.387 53 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 53 S C 1.903 176.393 174.600 -0.183 0.000 1.026 53 S CA 0.842 58.878 58.200 -0.273 0.000 0.972 53 S CB -0.177 62.763 63.200 -0.433 0.000 0.814 53 S HN 0.424 nan 8.310 nan 0.000 0.477 54 I N 0.896 121.355 120.570 -0.186 0.000 2.208 54 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 54 I C 2.046 178.106 176.117 -0.095 0.000 1.097 54 I CA 1.515 62.739 61.300 -0.126 0.000 1.363 54 I CB -0.341 37.588 38.000 -0.118 0.000 1.051 54 I HN 0.307 nan 8.210 nan 0.000 0.413 55 T N 0.403 114.899 114.554 -0.097 0.000 2.857 55 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 55 T C 1.772 176.433 174.700 -0.064 0.000 1.048 55 T CA 1.131 63.188 62.100 -0.072 0.000 1.139 55 T CB -0.131 68.697 68.868 -0.067 0.000 0.874 55 T HN 0.470 nan 8.240 nan 0.000 0.455 56 Q N 0.495 120.250 119.800 -0.076 0.000 2.050 56 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 56 Q C 2.457 178.429 176.000 -0.047 0.000 0.980 56 Q CA 0.896 56.664 55.803 -0.058 0.000 0.840 56 Q CB -0.084 28.618 28.738 -0.059 0.000 0.898 56 Q HN 0.191 nan 8.270 nan 0.000 0.424 57 K N 0.796 121.163 120.400 -0.054 0.000 2.103 57 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 57 K C 1.222 177.801 176.600 -0.036 0.000 1.052 57 K CA 0.442 56.704 56.287 -0.041 0.000 0.945 57 K CB -0.253 32.220 32.500 -0.046 0.000 0.722 57 K HN 0.110 nan 8.250 nan 0.000 0.443 58 L N 2.245 123.443 121.223 -0.041 0.000 2.930 58 L HA 0.043 4.383 4.340 -0.000 0.000 0.250 58 L C -0.342 176.510 176.870 -0.030 0.000 1.320 58 L CA 0.100 54.919 54.840 -0.035 0.000 1.163 58 L CB -1.087 40.948 42.059 -0.040 0.000 1.542 58 L HN 0.018 nan 8.230 nan 0.000 0.428 59 S N -0.788 114.896 115.700 -0.026 0.000 2.549 59 S HA 0.754 5.224 4.470 -0.000 0.000 0.280 59 S C -0.696 173.894 174.600 -0.017 0.000 1.109 59 S CA -0.989 57.198 58.200 -0.022 0.000 0.905 59 S CB 1.869 65.055 63.200 -0.024 0.000 1.081 59 S HN 0.272 nan 8.310 nan 0.000 0.477 60 K N 1.351 121.743 120.400 -0.014 0.000 2.413 60 K HA 0.812 5.132 4.320 -0.000 0.000 0.257 60 K C 0.167 176.762 176.600 -0.009 0.000 0.946 60 K CA -0.364 55.917 56.287 -0.011 0.000 0.823 60 K CB 1.689 34.182 32.500 -0.010 0.000 1.109 60 K HN 1.191 nan 8.250 nan 0.000 0.427 61 G N 0.003 108.799 108.800 -0.007 0.000 2.320 61 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.274 61 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.274 61 G C -0.608 174.290 174.900 -0.004 0.000 1.324 61 G CA -0.359 44.738 45.100 -0.005 0.000 0.957 61 G HN 0.330 nan 8.290 nan 0.000 0.481 62 S N -1.318 114.381 115.700 -0.002 0.000 2.603 62 S HA 0.340 4.810 4.470 -0.000 0.000 0.232 62 S C 1.799 176.399 174.600 0.000 0.000 1.016 62 S CA 1.169 59.369 58.200 -0.000 0.000 0.976 62 S CB 0.222 63.423 63.200 0.002 0.000 0.921 62 S HN 0.835 nan 8.310 nan 0.000 0.516 63 V N 1.489 121.402 119.914 -0.002 0.000 2.500 63 V HA 0.228 4.348 4.120 -0.000 0.000 0.243 63 V C 0.223 176.314 176.094 -0.005 0.000 1.039 63 V CA 0.470 62.769 62.300 -0.002 0.000 1.053 63 V CB -0.484 31.337 31.823 -0.003 0.000 0.695 63 V HN 0.396 nan 8.190 nan 0.000 0.463 64 K N 1.445 121.839 120.400 -0.009 0.000 4.215 64 K HA -0.153 4.167 4.320 -0.000 0.000 0.318 64 K C -0.188 176.399 176.600 -0.021 0.000 1.077 64 K CA 0.336 56.614 56.287 -0.014 0.000 0.979 64 K CB -1.905 30.588 32.500 -0.011 0.000 1.497 64 K HN 0.615 nan 8.250 nan 0.000 0.436 65 N N 1.722 120.409 118.700 -0.022 0.000 2.237 65 N HA -0.064 4.676 4.740 -0.000 0.000 0.245 65 N C -0.536 174.952 175.510 -0.037 0.000 1.239 65 N CA 1.008 54.043 53.050 -0.025 0.000 0.842 65 N CB 0.498 38.970 38.487 -0.025 0.000 1.089 65 N HN 0.214 nan 8.380 nan 0.000 0.454 66 D N 0.661 121.040 120.400 -0.036 0.000 2.547 66 D HA 0.294 4.934 4.640 -0.000 0.000 0.231 66 D C -0.483 175.795 176.300 -0.037 0.000 1.099 66 D CA -0.481 53.487 54.000 -0.053 0.000 0.901 66 D CB 0.958 41.721 40.800 -0.062 0.000 1.478 66 D HN 0.414 nan 8.370 nan 0.000 0.471 67 I N 0.407 120.948 120.570 -0.047 0.000 2.691 67 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 67 I C 1.681 177.805 176.117 0.013 0.000 1.143 67 I CA 0.136 61.422 61.300 -0.022 0.000 1.364 67 I CB -0.396 37.591 38.000 -0.022 0.000 1.435 67 I HN 0.301 nan 8.210 nan 0.000 0.551 68 R N 3.493 124.003 120.500 0.017 0.000 2.072 68 R HA 0.087 4.427 4.340 -0.000 0.000 0.221 68 R C 0.796 177.135 176.300 0.066 0.000 1.166 68 R CA 1.173 57.298 56.100 0.042 0.000 0.917 68 R CB 0.066 30.380 30.300 0.024 0.000 0.815 68 R HN 0.741 nan 8.270 nan 0.000 0.444 69 S N -0.713 115.008 115.700 0.035 0.000 2.566 69 S HA 0.551 5.021 4.470 -0.000 0.000 0.298 69 S C -0.830 173.746 174.600 -0.041 0.000 1.083 69 S CA -0.833 57.366 58.200 -0.002 0.000 0.978 69 S CB 1.306 64.493 63.200 -0.021 0.000 1.073 69 S HN 0.218 nan 8.310 nan 0.000 0.491 70 I N 2.884 123.408 120.570 -0.077 0.000 2.447 70 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 70 I C -0.555 175.495 176.117 -0.112 0.000 1.023 70 I CA -0.229 61.030 61.300 -0.068 0.000 1.083 70 I CB 2.297 40.275 38.000 -0.037 0.000 1.245 70 I HN 0.540 nan 8.210 nan 0.000 0.434 71 S N 3.280 118.934 115.700 -0.077 0.000 2.532 71 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 71 S C -0.303 174.240 174.600 -0.095 0.000 1.083 71 S CA -0.590 57.599 58.200 -0.018 0.000 1.025 71 S CB 2.292 65.605 63.200 0.188 0.000 1.056 71 S HN 0.611 nan 8.310 nan 0.000 0.494 72 T N 0.396 114.833 114.554 -0.194 0.000 2.724 72 T HA 0.569 4.919 4.350 -0.000 0.000 0.274 72 T C 1.488 176.044 174.700 -0.241 0.000 0.984 72 T CA 0.052 61.970 62.100 -0.305 0.000 1.024 72 T CB 0.901 69.365 68.868 -0.673 0.000 1.320 72 T HN 0.651 nan 8.240 nan 0.000 0.555 73 G N 0.592 109.275 108.800 -0.196 0.000 2.422 73 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 73 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 73 G C 1.014 175.799 174.900 -0.192 0.000 1.146 73 G CA 0.769 45.759 45.100 -0.183 0.000 0.769 73 G HN 0.471 nan 8.290 nan 0.000 0.547 74 K N -0.932 119.437 120.400 -0.052 0.000 2.501 74 K HA 0.264 4.584 4.320 -0.000 0.000 0.204 74 K C -0.545 176.266 176.600 0.351 0.000 1.067 74 K CA -0.341 56.003 56.287 0.096 0.000 1.060 74 K CB 0.855 33.456 32.500 0.168 0.000 0.873 74 K HN 0.622 nan 8.250 nan 0.000 0.540 75 Y N -1.823 118.623 120.300 0.242 0.000 2.930 75 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 75 Y C -1.689 174.404 175.900 0.322 0.000 1.416 75 Y CA -1.570 56.725 58.100 0.324 0.000 1.091 75 Y CB 0.971 39.578 38.460 0.245 0.000 1.631 75 Y HN -0.146 nan 8.280 nan 0.000 0.436 76 R N 0.638 121.313 120.500 0.292 0.000 2.629 76 R HA 0.629 4.968 4.340 -0.000 0.000 0.266 76 R C -2.021 174.265 176.300 -0.023 0.000 1.051 76 R CA -0.600 55.457 56.100 -0.071 0.000 0.895 76 R CB 2.407 32.428 30.300 -0.465 0.000 1.246 76 R HN 1.167 nan 8.270 nan 0.000 0.459 77 V N 1.178 121.047 119.914 -0.075 0.000 2.294 77 V HA 0.451 4.571 4.120 -0.000 0.000 0.258 77 V C -0.148 175.964 176.094 0.029 0.000 1.080 77 V CA -0.724 61.615 62.300 0.066 0.000 1.128 77 V CB 0.230 32.156 31.823 0.171 0.000 1.323 77 V HN 0.707 nan 8.190 nan 0.000 0.498 78 H N 1.701 120.845 119.070 0.123 0.000 3.125 78 H HA 0.176 4.732 4.556 -0.000 0.000 0.310 78 H C 0.385 175.852 175.328 0.233 0.000 0.980 78 H CA 0.830 56.965 56.048 0.146 0.000 1.422 78 H CB 0.674 30.529 29.762 0.155 0.000 1.432 78 H HN 0.595 nan 8.280 nan 0.000 0.577 79 T N 3.537 118.277 114.554 0.311 0.000 2.940 79 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 79 T C -0.653 174.278 174.700 0.384 0.000 1.033 79 T CA -0.684 61.616 62.100 0.334 0.000 1.033 79 T CB 1.643 70.642 68.868 0.219 0.000 1.079 79 T HN 0.644 nan 8.240 nan 0.000 0.496 80 Y N 0.811 121.242 120.300 0.218 0.000 2.274 80 Y HA 0.437 4.987 4.550 -0.000 0.000 0.323 80 Y C -1.250 174.708 175.900 0.098 0.000 1.171 80 Y CA -1.040 57.149 58.100 0.148 0.000 1.163 80 Y CB 0.632 39.210 38.460 0.196 0.000 1.183 80 Y HN 0.658 nan 8.280 nan 0.000 0.424 81 C N 3.403 122.706 119.300 0.005 0.000 2.391 81 C HA 0.594 5.054 4.460 -0.000 0.000 0.339 81 C C 0.492 175.241 174.990 -0.402 0.000 1.205 81 C CA -0.278 58.534 59.018 -0.342 0.000 1.937 81 C CB 1.537 28.922 27.740 -0.591 0.000 2.341 81 C HN 0.835 nan 8.230 nan 0.000 0.516 82 T N 1.330 115.640 114.554 -0.405 0.000 2.849 82 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 82 T C 0.933 175.527 174.700 -0.177 0.000 1.004 82 T CA -0.123 61.794 62.100 -0.304 0.000 1.021 82 T CB 1.147 69.884 68.868 -0.218 0.000 1.013 82 T HN 0.831 nan 8.240 nan 0.000 0.527 83 A N 0.641 123.413 122.820 -0.082 0.000 2.267 83 A HA 0.189 4.509 4.320 -0.000 0.000 0.213 83 A C 2.053 179.644 177.584 0.010 0.000 1.192 83 A CA 0.461 52.480 52.037 -0.029 0.000 0.851 83 A CB -0.301 18.702 19.000 0.006 0.000 0.881 83 A HN 0.735 nan 8.150 nan 0.000 0.494 84 S N -1.701 114.011 115.700 0.020 0.000 2.511 84 S HA 0.427 4.897 4.470 -0.000 0.000 0.214 84 S C 1.026 175.663 174.600 0.061 0.000 0.997 84 S CA 0.781 59.014 58.200 0.053 0.000 0.908 84 S CB -0.081 63.169 63.200 0.084 0.000 0.803 84 S HN 1.870 nan 8.310 nan 0.000 0.504 85 G N 1.043 109.874 108.800 0.051 0.000 2.871 85 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.262 85 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.262 85 G C -0.984 174.079 174.900 0.272 0.000 1.126 85 G CA -0.332 44.888 45.100 0.201 0.000 1.130 85 G HN 0.487 nan 8.290 nan 0.000 0.549 86 L N 1.029 122.345 121.223 0.154 0.000 2.518 86 L HA 0.425 4.765 4.340 -0.000 0.000 0.262 86 L C 0.224 177.132 176.870 0.062 0.000 0.982 86 L CA -0.864 54.014 54.840 0.062 0.000 0.873 86 L CB 1.000 42.941 42.059 -0.198 0.000 1.198 86 L HN 0.457 nan 8.230 nan 0.000 0.427 87 W N 3.569 124.770 121.300 -0.166 0.000 2.419 87 W HA 0.256 4.916 4.660 -0.000 0.000 0.312 87 W C -0.486 175.982 176.519 -0.085 0.000 1.323 87 W CA -0.372 56.975 57.345 0.003 0.000 1.293 87 W CB 0.695 30.268 29.460 0.189 0.000 1.324 87 W HN 0.347 nan 8.180 nan 0.000 0.512 88 F N 3.082 123.252 119.950 0.368 0.000 2.334 88 F HA 0.327 4.854 4.527 -0.000 0.000 0.367 88 F C 0.316 176.438 175.800 0.537 0.000 1.115 88 F CA -0.409 57.853 58.000 0.437 0.000 1.116 88 F CB 0.732 39.995 39.000 0.437 0.000 1.230 88 F HN -0.112 nan 8.300 nan 0.000 0.484 89 V N 5.582 125.885 119.914 0.649 0.000 2.667 89 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 89 V C -1.235 175.290 176.094 0.717 0.000 1.048 89 V CA -0.717 61.973 62.300 0.649 0.000 0.928 89 V CB 2.101 34.328 31.823 0.675 0.000 1.004 89 V HN 0.518 nan 8.190 nan 0.000 0.444 90 L N 6.289 127.880 121.223 0.614 0.000 2.526 90 L HA 0.584 4.924 4.340 -0.000 0.000 0.263 90 L C -1.534 175.566 176.870 0.384 0.000 0.943 90 L CA -0.223 54.953 54.840 0.559 0.000 0.859 90 L CB 2.093 44.434 42.059 0.470 0.000 1.313 90 L HN 0.529 nan 8.230 nan 0.000 0.406 91 L N 4.444 125.887 121.223 0.366 0.000 2.262 91 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 91 L C 0.870 177.782 176.870 0.069 0.000 1.035 91 L CA -0.432 54.573 54.840 0.274 0.000 0.820 91 L CB 1.296 43.558 42.059 0.338 0.000 1.204 91 L HN 0.881 nan 8.230 nan 0.000 0.424 92 S N 1.665 117.346 115.700 -0.033 0.000 2.484 92 S HA 0.134 4.604 4.470 -0.000 0.000 0.256 92 S C 0.391 174.730 174.600 -0.434 0.000 1.223 92 S CA 0.259 58.308 58.200 -0.251 0.000 1.002 92 S CB 0.782 63.961 63.200 -0.035 0.000 1.043 92 S HN 0.822 nan 8.310 nan 0.000 0.517 93 D N -1.991 118.187 120.400 -0.371 0.000 2.740 93 D HA 0.081 4.721 4.640 -0.000 0.000 0.305 93 D C -0.472 175.873 176.300 0.075 0.000 1.583 93 D CA -0.492 53.285 54.000 -0.372 0.000 0.790 93 D CB -1.168 39.162 40.800 -0.783 0.000 1.187 93 D HN 0.417 nan 8.370 nan 0.000 0.447 94 F N 0.617 120.554 119.950 -0.022 0.000 2.667 94 F HA -0.274 4.253 4.527 -0.000 0.000 0.250 94 F C 1.023 176.840 175.800 0.029 0.000 1.029 94 F CA 1.028 59.048 58.000 0.034 0.000 0.944 94 F CB -0.727 38.287 39.000 0.023 0.000 0.994 94 F HN 0.205 nan 8.300 nan 0.000 0.842 95 K N -0.227 120.235 120.400 0.104 0.000 2.755 95 K HA 0.189 4.509 4.320 -0.000 0.000 0.214 95 K C 0.611 177.231 176.600 0.034 0.000 1.572 95 K CA -0.167 56.166 56.287 0.076 0.000 1.020 95 K CB 0.296 32.821 32.500 0.042 0.000 1.905 95 K HN 0.354 nan 8.250 nan 0.000 0.467 96 Q N 1.406 121.226 119.800 0.035 0.000 2.318 96 Q HA 0.081 4.421 4.340 -0.000 0.000 0.222 96 Q C -0.498 175.443 176.000 -0.099 0.000 1.003 96 Q CA -0.331 55.413 55.803 -0.098 0.000 0.936 96 Q CB 1.183 29.726 28.738 -0.326 0.000 1.204 96 Q HN 0.210 nan 8.270 nan 0.000 0.524 97 Q N -0.223 119.447 119.800 -0.216 0.000 2.527 97 Q HA 0.205 4.545 4.340 -0.000 0.000 0.189 97 Q C -0.329 175.525 176.000 -0.242 0.000 1.116 97 Q CA -0.359 55.349 55.803 -0.158 0.000 1.169 97 Q CB 0.040 28.685 28.738 -0.155 0.000 1.211 97 Q HN 0.593 nan 8.270 nan 0.000 0.649 98 S N -0.192 115.434 115.700 -0.123 0.000 2.555 98 S HA -0.040 4.430 4.470 -0.000 0.000 0.293 98 S C -0.435 174.010 174.600 -0.259 0.000 1.248 98 S CA -0.455 57.672 58.200 -0.122 0.000 1.096 98 S CB -0.307 62.919 63.200 0.043 0.000 0.881 98 S HN 0.514 nan 8.310 nan 0.000 0.498 99 Y N 3.068 123.013 120.300 -0.591 0.000 2.685 99 Y HA 0.087 4.637 4.550 -0.000 0.000 0.365 99 Y C 2.273 178.100 175.900 -0.121 0.000 1.113 99 Y CA -0.096 57.821 58.100 -0.305 0.000 1.470 99 Y CB -1.690 36.597 38.460 -0.288 0.000 1.361 99 Y HN 0.939 nan 8.280 nan 0.000 0.490 100 T N -3.919 110.634 114.554 -0.002 0.000 2.788 100 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 100 T C 1.791 176.444 174.700 -0.078 0.000 1.044 100 T CA 1.488 63.563 62.100 -0.041 0.000 1.139 100 T CB -0.028 68.775 68.868 -0.108 0.000 0.867 100 T HN 0.383 nan 8.240 nan 0.000 0.454 101 Q N 0.303 120.068 119.800 -0.058 0.000 2.083 101 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 101 Q C 2.538 178.592 176.000 0.091 0.000 0.969 101 Q CA 1.213 57.005 55.803 -0.019 0.000 0.838 101 Q CB -0.303 28.410 28.738 -0.041 0.000 0.900 101 Q HN 0.424 nan 8.270 nan 0.000 0.436 102 V N 0.468 120.444 119.914 0.104 0.000 2.295 102 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 102 V C 2.100 178.374 176.094 0.300 0.000 1.049 102 V CA 1.475 63.918 62.300 0.238 0.000 1.024 102 V CB -0.415 31.503 31.823 0.157 0.000 0.648 102 V HN 0.329 nan 8.190 nan 0.000 0.447 103 L N -0.499 120.867 121.223 0.239 0.000 2.027 103 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 103 L C 2.598 179.610 176.870 0.236 0.000 1.074 103 L CA 2.091 57.092 54.840 0.268 0.000 0.745 103 L CB -0.629 41.670 42.059 0.400 0.000 0.898 103 L HN 0.369 nan 8.230 nan 0.000 0.433 104 Q N -1.639 118.311 119.800 0.249 0.000 2.061 104 Q HA -0.300 4.039 4.340 -0.000 0.000 0.204 104 Q C 2.318 178.429 176.000 0.184 0.000 0.984 104 Q CA 2.222 58.216 55.803 0.319 0.000 0.846 104 Q CB -0.377 28.405 28.738 0.075 0.000 0.902 104 Q HN 0.626 nan 8.270 nan 0.000 0.421 105 Y N 0.444 120.730 120.300 -0.022 0.000 2.242 105 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 105 Y C 1.870 177.624 175.900 -0.243 0.000 1.137 105 Y CA 1.463 59.448 58.100 -0.192 0.000 1.181 105 Y CB -0.112 38.268 38.460 -0.133 0.000 0.989 105 Y HN 0.106 nan 8.280 nan 0.000 0.527 106 I N -0.371 120.211 120.570 0.020 0.000 2.163 106 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 106 I C 2.305 178.291 176.117 -0.219 0.000 1.085 106 I CA 2.020 63.225 61.300 -0.158 0.000 1.347 106 I CB -0.525 37.440 38.000 -0.059 0.000 1.044 106 I HN 0.407 nan 8.210 nan 0.000 0.408 107 Y N 1.727 121.747 120.300 -0.466 0.000 2.184 107 Y HA -0.264 4.286 4.550 -0.000 0.000 0.290 107 Y C 2.780 178.583 175.900 -0.162 0.000 1.129 107 Y CA 1.834 59.643 58.100 -0.484 0.000 1.144 107 Y CB -0.461 37.395 38.460 -1.007 0.000 0.995 107 Y HN 0.210 nan 8.280 nan 0.000 0.513 108 S N -0.895 114.638 115.700 -0.278 0.000 2.357 108 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 108 S C 1.729 176.145 174.600 -0.306 0.000 1.031 108 S CA 1.498 59.455 58.200 -0.404 0.000 0.982 108 S CB -1.142 61.896 63.200 -0.270 0.000 0.853 108 S HN 0.734 nan 8.310 nan 0.000 0.458 109 H N 1.113 119.848 119.070 -0.559 0.000 2.333 109 H HA 0.187 4.743 4.556 -0.000 0.000 0.302 109 H C 2.144 177.228 175.328 -0.408 0.000 1.075 109 H CA 1.384 57.085 56.048 -0.578 0.000 1.348 109 H CB -0.108 29.040 29.762 -1.023 0.000 1.393 109 H HN 0.309 nan 8.280 nan 0.000 0.509 110 I N -0.149 120.184 120.570 -0.394 0.000 2.233 110 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 110 I C 2.208 178.324 176.117 -0.001 0.000 1.093 110 I CA 1.244 62.301 61.300 -0.405 0.000 1.380 110 I CB -0.313 37.280 38.000 -0.678 0.000 1.067 110 I HN 0.258 nan 8.210 nan 0.000 0.413 111 Y N 1.409 121.771 120.300 0.103 0.000 2.184 111 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 111 Y C 2.496 178.496 175.900 0.167 0.000 1.129 111 Y CA 1.561 59.870 58.100 0.349 0.000 1.144 111 Y CB -0.033 38.652 38.460 0.375 0.000 0.995 111 Y HN -0.177 nan 8.280 nan 0.000 0.513 112 V N 0.731 120.755 119.914 0.183 0.000 2.323 112 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 112 V C 2.014 178.139 176.094 0.052 0.000 1.041 112 V CA 2.315 64.674 62.300 0.098 0.000 1.025 112 V CB -0.568 31.254 31.823 -0.001 0.000 0.656 112 V HN 0.340 nan 8.190 nan 0.000 0.451 113 K N -0.705 119.762 120.400 0.111 0.000 2.031 113 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 113 K C 2.206 178.789 176.600 -0.028 0.000 1.049 113 K CA 1.683 57.991 56.287 0.035 0.000 0.939 113 K CB -0.410 32.096 32.500 0.010 0.000 0.717 113 K HN 0.427 nan 8.250 nan 0.000 0.438 114 Y N 1.078 121.351 120.300 -0.045 0.000 2.184 114 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 114 Y C 2.426 178.262 175.900 -0.105 0.000 1.129 114 Y CA 0.410 58.493 58.100 -0.028 0.000 1.144 114 Y CB -0.877 37.634 38.460 0.085 0.000 0.995 114 Y HN -0.222 nan 8.280 nan 0.000 0.513 115 V N -0.511 119.373 119.914 -0.050 0.000 2.323 115 V HA -0.154 3.965 4.120 -0.000 0.000 0.244 115 V C 1.170 177.109 176.094 -0.259 0.000 1.041 115 V CA 1.936 64.026 62.300 -0.350 0.000 1.025 115 V CB -0.733 30.483 31.823 -1.012 0.000 0.656 115 V HN 0.483 nan 8.190 nan 0.000 0.451 116 S N -1.559 114.035 115.700 -0.178 0.000 2.794 116 S HA 0.363 4.833 4.470 -0.000 0.000 0.244 116 S C 0.345 174.917 174.600 -0.047 0.000 1.045 116 S CA -0.523 57.640 58.200 -0.062 0.000 1.114 116 S CB 0.016 63.286 63.200 0.117 0.000 1.085 116 S HN 0.431 nan 8.310 nan 0.000 0.488 117 N N 2.281 120.932 118.700 -0.081 0.000 2.166 117 N HA 0.071 4.811 4.740 -0.000 0.000 0.222 117 N C -0.665 174.786 175.510 -0.099 0.000 1.282 117 N CA 0.165 53.169 53.050 -0.075 0.000 0.890 117 N CB 0.517 38.962 38.487 -0.070 0.000 1.114 117 N HN 0.692 nan 8.380 nan 0.000 0.494 118 N N 2.710 121.341 118.700 -0.115 0.000 2.678 118 N HA 0.081 4.821 4.740 -0.000 0.000 0.231 118 N C 0.643 176.077 175.510 -0.126 0.000 1.038 118 N CA -0.263 52.718 53.050 -0.114 0.000 0.932 118 N CB 0.414 38.833 38.487 -0.113 0.000 1.176 118 N HN 0.132 nan 8.380 nan 0.000 0.511 119 L N -0.368 120.779 121.223 -0.127 0.000 2.762 119 L HA 0.151 4.490 4.340 -0.000 0.000 0.250 119 L C 1.077 177.872 176.870 -0.125 0.000 1.160 119 L CA 0.039 54.787 54.840 -0.153 0.000 0.951 119 L CB -0.463 41.510 42.059 -0.144 0.000 1.148 119 L HN 0.341 nan 8.230 nan 0.000 0.424 120 L N 0.019 121.180 121.223 -0.103 0.000 2.307 120 L HA 0.079 4.419 4.340 -0.000 0.000 0.211 120 L C 0.616 177.441 176.870 -0.074 0.000 1.099 120 L CA 0.457 55.250 54.840 -0.079 0.000 0.816 120 L CB 0.159 42.180 42.059 -0.064 0.000 0.952 120 L HN 0.507 nan 8.230 nan 0.000 0.455 121 S N 0.088 115.736 115.700 -0.086 0.000 2.539 121 S HA 0.410 4.880 4.470 -0.000 0.000 0.235 121 S C -2.272 172.271 174.600 -0.095 0.000 1.326 121 S CA -1.358 56.800 58.200 -0.069 0.000 1.183 121 S CB 0.485 63.657 63.200 -0.047 0.000 1.073 121 S HN -0.023 nan 8.310 nan 0.000 0.480 122 P HA -0.119 nan 4.420 nan 0.000 0.272 122 P C -0.541 176.741 177.300 -0.030 0.000 1.194 122 P CA 0.045 63.034 63.100 -0.186 0.000 0.777 122 P CB 0.051 31.696 31.700 -0.091 0.000 0.814 123 Y N -1.169 119.136 120.300 0.009 0.000 2.442 123 Y HA 0.123 4.673 4.550 -0.000 0.000 0.330 123 Y C 1.224 177.205 175.900 0.135 0.000 1.129 123 Y CA -1.563 56.566 58.100 0.048 0.000 1.365 123 Y CB -1.043 37.463 38.460 0.077 0.000 1.233 123 Y HN 0.275 nan 8.280 nan 0.000 0.529 124 D N 2.389 122.961 120.400 0.287 0.000 2.434 124 D HA -0.287 4.353 4.640 -0.000 0.000 0.215 124 D C 1.425 177.875 176.300 0.250 0.000 0.981 124 D CA 0.985 55.107 54.000 0.204 0.000 0.995 124 D CB -0.349 40.518 40.800 0.111 0.000 0.854 124 D HN 0.690 nan 8.370 nan 0.000 0.490 125 F N 0.917 120.935 119.950 0.114 0.000 2.673 125 F HA -0.369 4.158 4.527 -0.000 0.000 0.298 125 F C 1.320 177.246 175.800 0.209 0.000 1.297 125 F CA 2.207 60.263 58.000 0.094 0.000 1.380 125 F CB -0.752 38.311 39.000 0.105 0.000 0.826 125 F HN 0.139 nan 8.300 nan 0.000 0.602 126 A N -1.804 121.100 122.820 0.140 0.000 2.806 126 A HA 0.561 4.881 4.320 -0.000 0.000 0.310 126 A C -0.456 177.142 177.584 0.023 0.000 1.169 126 A CA -0.087 51.915 52.037 -0.057 0.000 0.621 126 A CB 0.338 19.096 19.000 -0.403 0.000 1.412 126 A HN 0.302 nan 8.150 nan 0.000 0.576 127 E N 0.989 121.162 120.200 -0.045 0.000 2.815 127 E HA 0.244 4.594 4.350 -0.000 0.000 0.211 127 E C -0.010 176.578 176.600 -0.021 0.000 1.004 127 E CA -0.448 55.948 56.400 -0.008 0.000 1.173 127 E CB 0.162 29.850 29.700 -0.020 0.000 1.163 127 E HN 0.533 nan 8.360 nan 0.000 0.449 128 N N 0.755 119.443 118.700 -0.020 0.000 2.880 128 N HA -0.261 4.479 4.740 -0.000 0.000 0.226 128 N C -0.313 175.154 175.510 -0.071 0.000 0.813 128 N CA 1.476 54.515 53.050 -0.019 0.000 1.196 128 N CB -0.563 37.937 38.487 0.021 0.000 0.976 128 N HN 0.449 nan 8.380 nan 0.000 0.621 129 E N 1.375 121.528 120.200 -0.078 0.000 2.608 129 E HA -0.042 4.308 4.350 -0.000 0.000 0.259 129 E C 0.422 176.946 176.600 -0.126 0.000 0.951 129 E CA 0.131 56.480 56.400 -0.085 0.000 0.945 129 E CB 0.142 29.795 29.700 -0.078 0.000 0.916 129 E HN 0.218 nan 8.360 nan 0.000 0.477 130 N N 3.014 121.653 118.700 -0.101 0.000 2.482 130 N HA -0.075 4.665 4.740 -0.000 0.000 0.220 130 N C 0.230 175.669 175.510 -0.118 0.000 1.255 130 N CA 0.395 53.376 53.050 -0.114 0.000 0.850 130 N CB 0.242 38.683 38.487 -0.077 0.000 1.127 130 N HN 0.410 nan 8.380 nan 0.000 0.475 131 E N 0.068 120.189 120.200 -0.132 0.000 2.734 131 E HA 0.217 4.567 4.350 -0.000 0.000 0.211 131 E C 1.308 177.812 176.600 -0.161 0.000 0.991 131 E CA -0.108 56.219 56.400 -0.121 0.000 1.065 131 E CB 0.018 29.665 29.700 -0.089 0.000 1.047 131 E HN 0.130 nan 8.360 nan 0.000 0.470 132 M N -0.019 119.438 119.600 -0.238 0.000 2.152 132 M HA -0.361 4.119 4.480 -0.000 0.000 0.251 132 M C 1.638 177.794 176.300 -0.239 0.000 1.080 132 M CA 2.409 57.503 55.300 -0.343 0.000 1.079 132 M CB -0.360 31.884 32.600 -0.593 0.000 1.317 132 M HN 0.094 nan 8.290 nan 0.000 0.404 133 R N 0.175 120.559 120.500 -0.193 0.000 2.055 133 R HA 0.054 4.393 4.340 -0.000 0.000 0.228 133 R C 2.487 178.701 176.300 -0.144 0.000 1.143 133 R CA 1.613 57.607 56.100 -0.177 0.000 0.945 133 R CB -1.727 28.471 30.300 -0.171 0.000 0.841 133 R HN 0.473 nan 8.270 nan 0.000 0.429 134 G N 1.893 110.624 108.800 -0.114 0.000 2.484 134 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 134 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 134 G C 0.578 175.430 174.900 -0.080 0.000 1.219 134 G CA 0.789 45.839 45.100 -0.084 0.000 0.791 134 G HN 0.532 nan 8.290 nan 0.000 0.550 135 Q N -0.069 119.679 119.800 -0.087 0.000 3.159 135 Q HA 0.357 4.697 4.340 -0.000 0.000 0.197 135 Q C 0.592 176.546 176.000 -0.076 0.000 1.171 135 Q CA 0.027 55.783 55.803 -0.077 0.000 1.232 135 Q CB -0.444 28.242 28.738 -0.087 0.000 1.363 135 Q HN 1.280 nan 8.270 nan 0.000 0.699 136 G N -0.365 108.398 108.800 -0.061 0.000 2.977 136 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 136 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 136 G C -0.723 174.157 174.900 -0.032 0.000 1.088 136 G CA -0.079 44.995 45.100 -0.044 0.000 0.845 136 G HN 0.721 nan 8.290 nan 0.000 0.565 137 T N 1.783 116.327 114.554 -0.016 0.000 2.863 137 T HA 0.553 4.902 4.350 -0.000 0.000 0.285 137 T C 1.021 175.722 174.700 0.001 0.000 1.009 137 T CA -0.379 61.715 62.100 -0.010 0.000 0.989 137 T CB 1.128 69.993 68.868 -0.006 0.000 1.004 137 T HN 1.048 nan 8.240 nan 0.000 0.455 138 R N 2.310 122.810 120.500 0.000 0.000 4.147 138 R HA -0.069 4.271 4.340 -0.000 0.000 0.153 138 R C 0.575 176.903 176.300 0.046 0.000 1.702 138 R CA 0.580 56.693 56.100 0.022 0.000 1.241 138 R CB -0.830 29.478 30.300 0.014 0.000 1.210 138 R HN 0.532 nan 8.270 nan 0.000 0.648 139 K N 0.936 121.358 120.400 0.037 0.000 2.442 139 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 139 K C 1.030 177.650 176.600 0.034 0.000 1.044 139 K CA 0.564 56.873 56.287 0.038 0.000 0.948 139 K CB -0.058 32.466 32.500 0.040 0.000 0.762 139 K HN 0.563 nan 8.250 nan 0.000 0.472 140 I N 1.632 122.222 120.570 0.033 0.000 2.578 140 I HA -0.143 4.027 4.170 -0.000 0.000 0.286 140 I C 0.839 176.983 176.117 0.046 0.000 1.126 140 I CA 0.856 62.132 61.300 -0.040 0.000 1.380 140 I CB 0.643 38.568 38.000 -0.125 0.000 1.408 140 I HN 0.017 nan 8.210 nan 0.000 0.532 141 T N 5.183 119.745 114.554 0.014 0.000 3.098 141 T HA 0.034 4.384 4.350 -0.000 0.000 0.256 141 T C 0.829 175.583 174.700 0.089 0.000 0.921 141 T CA -0.108 62.047 62.100 0.091 0.000 0.916 141 T CB -0.250 68.664 68.868 0.076 0.000 1.246 141 T HN 0.776 nan 8.240 nan 0.000 0.511 142 N N 2.112 120.836 118.700 0.040 0.000 1.437 142 N HA -0.202 4.538 4.740 -0.000 0.000 0.365 142 N C 1.230 176.827 175.510 0.145 0.000 1.215 142 N CA 0.071 53.169 53.050 0.080 0.000 0.804 142 N CB 0.307 38.841 38.487 0.077 0.000 1.029 142 N HN 0.421 nan 8.380 nan 0.000 0.526 143 R N 2.649 123.219 120.500 0.117 0.000 2.153 143 R HA -0.253 4.087 4.340 -0.000 0.000 0.252 143 R C 1.361 177.746 176.300 0.142 0.000 1.158 143 R CA 1.978 58.149 56.100 0.118 0.000 0.975 143 R CB -0.272 30.078 30.300 0.084 0.000 0.871 143 R HN 0.677 nan 8.270 nan 0.000 0.450 144 N N 0.170 118.980 118.700 0.184 0.000 2.135 144 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 144 N C 1.611 177.193 175.510 0.119 0.000 1.027 144 N CA 1.065 54.247 53.050 0.220 0.000 0.849 144 N CB -0.425 38.357 38.487 0.491 0.000 1.002 144 N HN 0.138 nan 8.380 nan 0.000 0.425 145 F N 2.781 122.729 119.950 -0.004 0.000 2.095 145 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 145 F C 2.275 178.023 175.800 -0.088 0.000 1.104 145 F CA 1.168 59.079 58.000 -0.149 0.000 1.232 145 F CB -0.208 38.700 39.000 -0.152 0.000 0.987 145 F HN -0.037 nan 8.300 nan 0.000 0.475 146 I N -1.367 119.368 120.570 0.275 0.000 2.286 146 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 146 I C 2.506 178.701 176.117 0.129 0.000 1.115 146 I CA 1.494 62.967 61.300 0.289 0.000 1.392 146 I CB -1.385 36.817 38.000 0.337 0.000 1.065 146 I HN 0.266 nan 8.210 nan 0.000 0.418 147 S N 1.379 117.123 115.700 0.074 0.000 2.357 147 S HA -0.132 4.338 4.470 -0.000 0.000 0.221 147 S C 2.150 176.738 174.600 -0.021 0.000 1.031 147 S CA 1.257 59.478 58.200 0.034 0.000 0.982 147 S CB -0.815 62.411 63.200 0.044 0.000 0.853 147 S HN 0.372 nan 8.310 nan 0.000 0.458 148 V N 1.045 120.890 119.914 -0.114 0.000 2.453 148 V HA 0.022 4.142 4.120 -0.000 0.000 0.247 148 V C 2.349 178.355 176.094 -0.146 0.000 1.048 148 V CA 1.766 63.964 62.300 -0.171 0.000 1.049 148 V CB -0.413 31.187 31.823 -0.372 0.000 0.672 148 V HN 0.586 nan 8.190 nan 0.000 0.457 149 L N 0.212 121.292 121.223 -0.239 0.000 2.044 149 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 149 L C 2.464 179.363 176.870 0.049 0.000 1.075 149 L CA 2.086 56.842 54.840 -0.141 0.000 0.747 149 L CB -0.880 41.021 42.059 -0.263 0.000 0.903 149 L HN 0.329 nan 8.230 nan 0.000 0.435 150 E N -0.521 119.714 120.200 0.059 0.000 2.118 150 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 150 E C 2.175 178.799 176.600 0.038 0.000 0.992 150 E CA 1.480 57.922 56.400 0.070 0.000 0.804 150 E CB -0.082 29.656 29.700 0.064 0.000 0.741 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 S N 0.548 116.274 115.700 0.042 0.000 2.371 151 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 151 S C 1.565 176.220 174.600 0.092 0.000 1.029 151 S CA 0.525 58.751 58.200 0.044 0.000 0.978 151 S CB -0.294 62.932 63.200 0.043 0.000 0.833 151 S HN 0.260 nan 8.310 nan 0.000 0.466 152 F N 2.401 122.330 119.950 -0.034 0.000 2.161 152 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 152 F C 1.094 176.890 175.800 -0.008 0.000 1.089 152 F CA 1.097 59.085 58.000 -0.020 0.000 1.282 152 F CB -0.272 38.727 39.000 -0.002 0.000 1.010 152 F HN 0.083 nan 8.300 nan 0.000 0.485 153 L N -0.218 120.981 121.223 -0.040 0.000 2.783 153 L HA 0.328 4.668 4.340 -0.000 0.000 0.236 153 L C 2.009 178.894 176.870 0.025 0.000 1.225 153 L CA 0.180 54.982 54.840 -0.062 0.000 1.026 153 L CB -1.040 41.067 42.059 0.081 0.000 1.314 153 L HN 0.104 nan 8.230 nan 0.000 0.489 154 A N 1.846 124.643 122.820 -0.039 0.000 1.859 154 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 154 A C 0.363 177.954 177.584 0.011 0.000 1.198 154 A CA 1.987 53.994 52.037 -0.050 0.000 0.629 154 A CB -1.493 17.478 19.000 -0.048 0.000 0.830 154 A HN 0.417 nan 8.150 nan 0.000 0.446 155 P HA 0.086 nan 4.420 nan 0.000 0.204 155 P C 1.169 178.625 177.300 0.260 0.000 1.214 155 P CA 0.727 63.901 63.100 0.124 0.000 0.902 155 P CB -0.501 31.216 31.700 0.027 0.000 0.733 156 M N 0.000 119.669 119.600 0.115 0.000 2.572 156 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 156 M CA 0.000 55.373 55.300 0.121 0.000 0.988 156 M CB 0.000 32.622 32.600 0.037 0.000 1.302 156 M HN 0.000 nan 8.290 nan 0.000 0.411