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 2fwa_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAN LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.605 174.600 0.008 0.000 1.055 20 S CA 0.000 58.206 58.200 0.010 0.000 1.107 20 S CB 0.000 63.203 63.200 0.004 0.000 0.593 21 A N 4.022 126.849 122.820 0.011 0.000 2.440 21 A HA 0.581 4.901 4.320 -0.000 0.000 0.251 21 A C -2.349 175.249 177.584 0.023 0.000 1.089 21 A CA -0.859 51.184 52.037 0.011 0.000 0.779 21 A CB -0.308 18.698 19.000 0.010 0.000 1.022 21 A HN 0.451 nan 8.150 nan 0.000 0.492 22 P HA 0.087 nan 4.420 nan 0.000 0.265 22 P C 0.601 177.936 177.300 0.058 0.000 1.193 22 P CA 0.221 63.352 63.100 0.052 0.000 0.765 22 P CB 0.897 32.629 31.700 0.053 0.000 0.823 23 V N 0.989 120.950 119.914 0.079 0.000 3.605 23 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 23 V C 0.382 176.525 176.094 0.081 0.000 1.386 23 V CA 0.159 62.502 62.300 0.072 0.000 1.053 23 V CB 0.401 32.268 31.823 0.073 0.000 0.857 23 V HN 0.203 nan 8.190 nan 0.000 0.436 24 V N 1.039 121.017 119.914 0.107 0.000 2.686 24 V HA 0.869 4.989 4.120 -0.000 0.000 0.306 24 V C 0.321 176.512 176.094 0.162 0.000 1.065 24 V CA 0.038 62.404 62.300 0.110 0.000 0.894 24 V CB 1.574 33.440 31.823 0.071 0.000 1.004 24 V HN 0.383 nan 8.190 nan 0.000 0.424 25 G N 4.127 113.027 108.800 0.167 0.000 2.417 25 G HA2 0.735 4.695 3.960 -0.000 0.000 0.320 25 G HA3 0.735 4.695 3.960 -0.000 0.000 0.320 25 G C -0.909 174.106 174.900 0.191 0.000 1.204 25 G CA -0.476 44.766 45.100 0.237 0.000 0.923 25 G HN 0.610 nan 8.290 nan 0.000 0.466 26 I N 3.707 124.377 120.570 0.167 0.000 2.330 26 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 26 I C 0.105 176.256 176.117 0.056 0.000 1.001 26 I CA -0.642 60.731 61.300 0.122 0.000 1.193 26 I CB 1.355 39.453 38.000 0.164 0.000 1.345 26 I HN 0.433 nan 8.210 nan 0.000 0.461 27 I N 5.342 125.918 120.570 0.011 0.000 2.646 27 I HA 0.739 4.909 4.170 -0.000 0.000 0.299 27 I C -0.681 175.425 176.117 -0.019 0.000 1.036 27 I CA -0.833 60.418 61.300 -0.083 0.000 1.074 27 I CB 2.256 40.122 38.000 -0.223 0.000 1.258 27 I HN 0.583 nan 8.210 nan 0.000 0.430 28 M N 2.513 122.097 119.600 -0.027 0.000 2.531 28 M HA 0.549 5.029 4.480 -0.000 0.000 0.286 28 M C 0.272 176.564 176.300 -0.014 0.000 1.232 28 M CA -0.620 54.687 55.300 0.012 0.000 0.877 28 M CB 1.948 34.596 32.600 0.080 0.000 1.726 28 M HN 0.708 nan 8.290 nan 0.000 0.463 29 G N 1.469 110.267 108.800 -0.004 0.000 2.450 29 G HA2 0.057 4.017 3.960 -0.000 0.000 0.220 29 G HA3 0.057 4.017 3.960 -0.000 0.000 0.220 29 G C 0.405 175.304 174.900 -0.001 0.000 1.130 29 G CA 1.184 46.276 45.100 -0.015 0.000 0.760 29 G HN 1.117 nan 8.290 nan 0.000 0.557 30 S N -2.896 112.816 115.700 0.020 0.000 2.636 30 S HA 0.342 4.812 4.470 -0.000 0.000 0.266 30 S C 0.374 175.001 174.600 0.045 0.000 1.147 30 S CA 0.172 58.385 58.200 0.021 0.000 0.815 30 S CB 1.364 64.581 63.200 0.030 0.000 1.119 30 S HN -0.003 nan 8.310 nan 0.000 0.470 31 Q N 1.745 121.564 119.800 0.033 0.000 2.181 31 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 31 Q C 1.942 178.016 176.000 0.125 0.000 0.980 31 Q CA 2.844 58.681 55.803 0.056 0.000 0.862 31 Q CB -0.768 27.982 28.738 0.021 0.000 0.905 31 Q HN 0.903 nan 8.270 nan 0.000 0.429 32 S N -0.745 115.010 115.700 0.091 0.000 2.469 32 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 32 S C 1.024 175.687 174.600 0.106 0.000 0.998 32 S CA 1.119 59.374 58.200 0.092 0.000 0.957 32 S CB -0.158 63.079 63.200 0.062 0.000 0.764 32 S HN 0.399 nan 8.310 nan 0.000 0.514 33 D N 0.082 120.556 120.400 0.124 0.000 2.348 33 D HA 0.018 4.658 4.640 -0.000 0.000 0.211 33 D C 1.295 177.707 176.300 0.187 0.000 0.998 33 D CA 0.118 54.192 54.000 0.123 0.000 0.873 33 D CB -0.382 40.480 40.800 0.103 0.000 0.925 33 D HN 0.601 nan 8.370 nan 0.000 0.524 34 W N 2.130 123.432 121.300 0.002 0.000 2.338 34 W HA -0.252 4.408 4.660 -0.000 0.000 0.304 34 W C 1.842 178.357 176.519 -0.008 0.000 1.212 34 W CA 1.132 58.473 57.345 -0.006 0.000 1.264 34 W CB 0.299 29.751 29.460 -0.014 0.000 1.142 34 W HN -0.092 nan 8.180 nan 0.000 0.512 35 E N 0.195 120.352 120.200 -0.071 0.000 2.219 35 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 35 E C 1.862 178.362 176.600 -0.166 0.000 0.998 35 E CA 2.486 58.771 56.400 -0.190 0.000 0.818 35 E CB -0.524 29.157 29.700 -0.032 0.000 0.741 35 E HN 0.099 nan 8.360 nan 0.000 0.477 36 T N -0.136 114.383 114.554 -0.059 0.000 2.953 36 T HA 0.041 4.391 4.350 -0.000 0.000 0.247 36 T C 1.478 176.186 174.700 0.013 0.000 1.029 36 T CA 0.970 63.100 62.100 0.050 0.000 1.144 36 T CB -0.027 68.866 68.868 0.042 0.000 0.870 36 T HN 0.112 nan 8.240 nan 0.000 0.446 37 M N 2.230 121.800 119.600 -0.050 0.000 2.460 37 M HA 0.057 4.537 4.480 -0.000 0.000 0.263 37 M C 2.183 178.327 176.300 -0.259 0.000 1.071 37 M CA 0.906 56.189 55.300 -0.028 0.000 1.096 37 M CB -1.104 31.592 32.600 0.159 0.000 1.408 37 M HN 0.365 nan 8.290 nan 0.000 0.463 38 R N -0.569 119.411 120.500 -0.866 0.000 2.193 38 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 38 R C 1.565 177.502 176.300 -0.605 0.000 1.110 38 R CA 1.226 56.547 56.100 -1.299 0.000 0.988 38 R CB -0.843 28.369 30.300 -1.813 0.000 0.871 38 R HN 0.422 nan 8.270 nan 0.000 0.458 39 H N 0.712 119.600 119.070 -0.305 0.000 2.457 39 H HA 0.091 4.647 4.556 0.000 0.000 0.294 39 H C 2.127 177.381 175.328 -0.124 0.000 1.064 39 H CA 1.450 57.398 56.048 -0.168 0.000 1.330 39 H CB 0.110 29.794 29.762 -0.129 0.000 1.395 39 H HN 0.466 nan 8.280 nan 0.000 0.541 40 A N 0.981 123.791 122.820 -0.016 0.000 1.898 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 40 A C 2.197 179.731 177.584 -0.084 0.000 1.183 40 A CA 1.550 53.560 52.037 -0.044 0.000 0.622 40 A CB -0.318 18.671 19.000 -0.018 0.000 0.824 40 A HN 0.380 nan 8.150 nan 0.000 0.444 41 D N 0.099 120.485 120.400 -0.023 0.000 2.097 41 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 41 D C 1.991 178.308 176.300 0.028 0.000 0.989 41 D CA 1.826 55.870 54.000 0.073 0.000 0.827 41 D CB -0.214 40.782 40.800 0.327 0.000 0.966 41 D HN 0.306 nan 8.370 nan 0.000 0.456 42 A N 0.562 123.378 122.820 -0.006 0.000 1.940 42 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 42 A C 2.257 179.839 177.584 -0.003 0.000 1.176 42 A CA 1.221 53.264 52.037 0.010 0.000 0.631 42 A CB -0.885 18.104 19.000 -0.019 0.000 0.814 42 A HN 0.441 nan 8.150 nan 0.000 0.446 43 L N -0.157 121.034 121.223 -0.053 0.000 2.027 43 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 43 L C 2.335 179.107 176.870 -0.162 0.000 1.074 43 L CA 1.785 56.558 54.840 -0.111 0.000 0.745 43 L CB -0.996 40.957 42.059 -0.177 0.000 0.898 43 L HN 0.452 nan 8.230 nan 0.000 0.433 44 L N -0.725 120.364 121.223 -0.223 0.000 2.083 44 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 44 L C 2.408 179.219 176.870 -0.099 0.000 1.083 44 L CA 1.597 56.270 54.840 -0.279 0.000 0.752 44 L CB -0.878 40.779 42.059 -0.671 0.000 0.899 44 L HN 0.255 nan 8.230 nan 0.000 0.433 45 T N -1.046 113.517 114.554 0.015 0.000 2.821 45 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 45 T C 1.772 176.518 174.700 0.075 0.000 1.046 45 T CA 1.371 63.557 62.100 0.142 0.000 1.139 45 T CB -0.062 68.914 68.868 0.180 0.000 0.871 45 T HN 0.379 nan 8.240 nan 0.000 0.454 46 E N 0.711 120.940 120.200 0.049 0.000 2.077 46 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 46 E C 1.605 178.243 176.600 0.062 0.000 0.989 46 E CA 0.868 57.312 56.400 0.073 0.000 0.800 46 E CB -0.152 29.615 29.700 0.111 0.000 0.746 46 E HN 0.426 nan 8.360 nan 0.000 0.452 47 L N 0.638 121.861 121.223 -0.001 0.000 2.612 47 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 47 L C -0.079 176.795 176.870 0.007 0.000 1.140 47 L CA 0.214 55.046 54.840 -0.013 0.000 0.896 47 L CB -0.149 41.846 42.059 -0.107 0.000 1.065 47 L HN 0.151 nan 8.230 nan 0.000 0.447 48 E N 0.641 120.861 120.200 0.032 0.000 2.320 48 E HA -0.217 4.133 4.350 -0.000 0.000 0.234 48 E C -0.237 176.393 176.600 0.049 0.000 1.183 48 E CA 0.238 56.668 56.400 0.049 0.000 0.713 48 E CB -1.332 28.392 29.700 0.041 0.000 1.226 48 E HN 0.451 nan 8.360 nan 0.000 0.382 49 I N 1.016 121.621 120.570 0.058 0.000 2.307 49 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 49 I C -2.106 174.126 176.117 0.191 0.000 1.021 49 I CA -2.292 59.047 61.300 0.065 0.000 1.224 49 I CB 0.911 38.906 38.000 -0.009 0.000 1.376 49 I HN -0.187 nan 8.210 nan 0.000 0.470 50 P HA 0.036 nan 4.420 nan 0.000 0.264 50 P C -0.973 176.449 177.300 0.204 0.000 1.193 50 P CA 0.596 63.776 63.100 0.133 0.000 0.763 50 P CB 0.285 32.023 31.700 0.064 0.000 0.810 51 H N 0.859 119.947 119.070 0.030 0.000 2.981 51 H HA 0.492 5.048 4.556 0.000 0.000 0.327 51 H C -1.253 174.103 175.328 0.046 0.000 1.342 51 H CA -1.077 54.996 56.048 0.041 0.000 1.123 51 H CB 1.469 31.257 29.762 0.044 0.000 1.851 51 H HN 0.437 nan 8.280 nan 0.000 0.531 52 E N 0.921 121.178 120.200 0.096 0.000 2.212 52 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 52 E C -1.161 175.504 176.600 0.109 0.000 0.902 52 E CA -1.171 55.248 56.400 0.032 0.000 0.779 52 E CB 2.383 32.128 29.700 0.075 0.000 1.172 52 E HN 0.496 nan 8.360 nan 0.000 0.409 53 T N 3.304 117.881 114.554 0.039 0.000 2.833 53 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 53 T C -0.463 174.197 174.700 -0.067 0.000 1.015 53 T CA -0.529 61.601 62.100 0.049 0.000 0.963 53 T CB 0.260 69.178 68.868 0.084 0.000 0.955 53 T HN 0.366 nan 8.240 nan 0.000 0.449 54 L N 2.505 123.677 121.223 -0.084 0.000 2.303 54 L HA 0.693 5.032 4.340 -0.000 0.000 0.256 54 L C -0.769 176.009 176.870 -0.154 0.000 1.034 54 L CA -1.321 53.429 54.840 -0.151 0.000 0.832 54 L CB 2.071 44.009 42.059 -0.202 0.000 1.403 54 L HN 0.477 nan 8.230 nan 0.000 0.419 55 I N 1.613 122.090 120.570 -0.156 0.000 2.339 55 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 55 I C -1.075 174.956 176.117 -0.143 0.000 0.994 55 I CA -0.642 60.584 61.300 -0.122 0.000 1.191 55 I CB 1.769 39.710 38.000 -0.099 0.000 1.343 55 I HN 0.134 nan 8.210 nan 0.000 0.458 56 V N 4.943 124.772 119.914 -0.143 0.000 2.567 56 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 56 V C -0.225 175.816 176.094 -0.088 0.000 1.047 56 V CA -0.532 61.681 62.300 -0.145 0.000 0.880 56 V CB 1.840 33.516 31.823 -0.245 0.000 1.009 56 V HN 0.741 nan 8.190 nan 0.000 0.429 57 S N 3.325 118.989 115.700 -0.058 0.000 2.429 57 S HA 0.622 5.092 4.470 -0.000 0.000 0.302 57 S C 1.216 175.792 174.600 -0.039 0.000 1.115 57 S CA 0.195 58.368 58.200 -0.044 0.000 1.095 57 S CB 1.649 64.843 63.200 -0.009 0.000 0.987 57 S HN 1.012 nan 8.310 nan 0.000 0.474 58 A N 4.099 126.859 122.820 -0.099 0.000 1.969 58 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 58 A C 1.557 179.137 177.584 -0.007 0.000 1.169 58 A CA 1.450 53.442 52.037 -0.074 0.000 0.635 58 A CB -0.801 18.097 19.000 -0.171 0.000 0.810 58 A HN 1.015 nan 8.150 nan 0.000 0.445 59 H N -1.677 117.421 119.070 0.048 0.000 2.399 59 H HA 0.137 4.693 4.556 -0.000 0.000 0.300 59 H C 2.293 177.639 175.328 0.030 0.000 1.048 59 H CA 0.823 56.894 56.048 0.040 0.000 1.370 59 H CB 0.185 29.965 29.762 0.031 0.000 1.428 59 H HN 0.339 nan 8.280 nan 0.000 0.534 60 R N 0.303 120.885 120.500 0.136 0.000 2.189 60 R HA 0.034 4.374 4.340 -0.000 0.000 0.203 60 R C 0.454 176.780 176.300 0.043 0.000 1.012 60 R CA 1.341 57.487 56.100 0.076 0.000 1.015 60 R CB 0.593 30.925 30.300 0.054 0.000 0.938 60 R HN 0.204 nan 8.270 nan 0.000 0.472 61 T N -1.734 112.838 114.554 0.030 0.000 3.585 61 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 61 T C -2.087 172.617 174.700 0.007 0.000 1.382 61 T CA -1.546 60.559 62.100 0.007 0.000 1.584 61 T CB 1.239 70.096 68.868 -0.018 0.000 0.892 61 T HN -0.120 nan 8.240 nan 0.000 0.671 62 P HA -0.102 nan 4.420 nan 0.000 0.215 62 P C 0.790 178.076 177.300 -0.022 0.000 1.153 62 P CA 1.168 64.304 63.100 0.060 0.000 0.853 62 P CB 0.301 32.070 31.700 0.116 0.000 0.788 63 D N -0.511 119.866 120.400 -0.038 0.000 2.183 63 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 63 D C 2.232 178.451 176.300 -0.134 0.000 0.969 63 D CA 0.681 54.621 54.000 -0.099 0.000 0.842 63 D CB -0.392 40.376 40.800 -0.054 0.000 0.957 63 D HN 0.218 nan 8.370 nan 0.000 0.484 64 R N 0.550 121.000 120.500 -0.083 0.000 2.081 64 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 64 R C 2.271 178.526 176.300 -0.076 0.000 1.131 64 R CA 0.758 56.818 56.100 -0.068 0.000 0.960 64 R CB -0.296 29.974 30.300 -0.051 0.000 0.856 64 R HN 0.110 nan 8.270 nan 0.000 0.436 65 L N 0.826 121.991 121.223 -0.097 0.000 2.027 65 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 65 L C 2.315 179.014 176.870 -0.285 0.000 1.074 65 L CA 2.160 56.954 54.840 -0.077 0.000 0.745 65 L CB -0.808 41.257 42.059 0.010 0.000 0.898 65 L HN 0.216 nan 8.230 nan 0.000 0.433 66 A N -0.520 121.876 122.820 -0.707 0.000 1.892 66 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 66 A C 2.118 179.234 177.584 -0.780 0.000 1.188 66 A CA 2.209 53.350 52.037 -1.493 0.000 0.631 66 A CB -1.230 16.956 19.000 -1.358 0.000 0.822 66 A HN 0.630 nan 8.150 nan 0.000 0.447 67 D N -2.332 117.826 120.400 -0.404 0.000 2.117 67 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 67 D C 1.766 177.984 176.300 -0.138 0.000 0.987 67 D CA 1.524 55.390 54.000 -0.225 0.000 0.829 67 D CB -0.288 40.434 40.800 -0.131 0.000 0.961 67 D HN 0.504 nan 8.370 nan 0.000 0.460 68 Y N 0.742 120.936 120.300 -0.177 0.000 2.097 68 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 68 Y C 2.215 178.071 175.900 -0.073 0.000 1.152 68 Y CA 2.213 60.252 58.100 -0.101 0.000 1.136 68 Y CB -0.688 37.727 38.460 -0.074 0.000 0.975 68 Y HN 0.052 nan 8.280 nan 0.000 0.498 69 A N 0.413 123.243 122.820 0.017 0.000 1.898 69 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 69 A C 2.370 179.937 177.584 -0.028 0.000 1.181 69 A CA 1.691 53.753 52.037 0.041 0.000 0.620 69 A CB -0.839 18.308 19.000 0.245 0.000 0.819 69 A HN 0.548 nan 8.150 nan 0.000 0.442 70 R N -0.154 120.283 120.500 -0.104 0.000 2.091 70 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 70 R C 1.956 178.207 176.300 -0.081 0.000 1.136 70 R CA 2.178 58.235 56.100 -0.071 0.000 0.959 70 R CB -0.420 29.783 30.300 -0.163 0.000 0.856 70 R HN 0.616 nan 8.270 nan 0.000 0.437 71 T N -3.040 111.430 114.554 -0.139 0.000 3.086 71 T HA 0.312 4.662 4.350 -0.000 0.000 0.250 71 T C 1.742 176.335 174.700 -0.179 0.000 1.074 71 T CA 0.325 62.342 62.100 -0.137 0.000 0.988 71 T CB 0.447 69.234 68.868 -0.134 0.000 0.988 71 T HN 0.278 nan 8.240 nan 0.000 0.530 72 A N 2.354 125.024 122.820 -0.249 0.000 1.869 72 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 72 A C 2.813 180.312 177.584 -0.142 0.000 1.203 72 A CA 2.367 54.237 52.037 -0.278 0.000 0.638 72 A CB -1.600 17.241 19.000 -0.265 0.000 0.831 72 A HN 0.803 nan 8.150 nan 0.000 0.450 73 A N -0.532 122.236 122.820 -0.087 0.000 1.883 73 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 73 A C 1.906 179.460 177.584 -0.051 0.000 1.186 73 A CA 1.889 53.895 52.037 -0.052 0.000 0.624 73 A CB -0.732 18.249 19.000 -0.032 0.000 0.822 73 A HN 0.676 nan 8.150 nan 0.000 0.444 74 E N -0.569 119.597 120.200 -0.056 0.000 2.118 74 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 74 E C 2.063 178.634 176.600 -0.050 0.000 0.992 74 E CA 1.208 57.580 56.400 -0.048 0.000 0.804 74 E CB -0.190 29.480 29.700 -0.049 0.000 0.741 74 E HN 0.519 nan 8.360 nan 0.000 0.458 75 R N -0.634 119.824 120.500 -0.069 0.000 2.339 75 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 75 R C 1.128 177.402 176.300 -0.042 0.000 1.018 75 R CA 0.544 56.606 56.100 -0.062 0.000 1.036 75 R CB 0.254 30.498 30.300 -0.093 0.000 0.899 75 R HN 0.327 nan 8.270 nan 0.000 0.473 76 G N 0.511 109.289 108.800 -0.036 0.000 2.176 76 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 76 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 76 G C 0.142 175.040 174.900 -0.004 0.000 0.986 76 G CA -0.456 44.635 45.100 -0.015 0.000 0.643 76 G HN 0.151 nan 8.290 nan 0.000 0.522 77 L N 0.274 121.485 121.223 -0.019 0.000 2.456 77 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 77 L C 1.377 178.257 176.870 0.018 0.000 1.189 77 L CA -0.124 54.717 54.840 0.002 0.000 0.846 77 L CB 0.630 42.673 42.059 -0.026 0.000 1.111 77 L HN 0.101 nan 8.230 nan 0.000 0.475 78 N N 0.538 119.268 118.700 0.050 0.000 2.463 78 N HA 0.153 4.893 4.740 -0.000 0.000 0.183 78 N C -0.740 174.813 175.510 0.071 0.000 1.064 78 N CA 0.322 53.414 53.050 0.070 0.000 0.879 78 N CB 0.845 39.412 38.487 0.134 0.000 1.148 78 N HN 0.263 nan 8.380 nan 0.000 0.451 79 V N 1.120 121.075 119.914 0.069 0.000 2.888 79 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 79 V C -0.919 175.220 176.094 0.074 0.000 1.114 79 V CA -0.816 61.523 62.300 0.064 0.000 0.940 79 V CB 2.795 34.650 31.823 0.053 0.000 1.021 79 V HN -0.063 nan 8.190 nan 0.000 0.426 80 I N 4.362 124.980 120.570 0.080 0.000 2.433 80 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 80 I C -0.859 175.310 176.117 0.087 0.000 1.001 80 I CA -0.478 60.890 61.300 0.113 0.000 1.119 80 I CB 2.006 40.097 38.000 0.151 0.000 1.289 80 I HN 0.419 nan 8.210 nan 0.000 0.438 81 I N 5.665 126.285 120.570 0.084 0.000 2.355 81 I HA 0.544 4.714 4.170 -0.000 0.000 0.288 81 I C -0.046 176.108 176.117 0.062 0.000 0.999 81 I CA -0.345 60.989 61.300 0.056 0.000 1.163 81 I CB 1.656 39.678 38.000 0.036 0.000 1.316 81 I HN 0.593 nan 8.210 nan 0.000 0.454 82 A N 4.905 127.756 122.820 0.051 0.000 2.343 82 A HA 0.875 5.195 4.320 -0.000 0.000 0.316 82 A C -0.197 177.406 177.584 0.032 0.000 1.104 82 A CA -0.515 51.547 52.037 0.042 0.000 0.768 82 A CB 1.424 20.452 19.000 0.046 0.000 1.213 82 A HN 0.779 nan 8.150 nan 0.000 0.456 83 G N 0.129 108.948 108.800 0.032 0.000 2.542 83 G HA2 0.858 4.818 3.960 -0.000 0.000 0.311 83 G HA3 0.858 4.818 3.960 -0.000 0.000 0.311 83 G C -0.600 174.316 174.900 0.025 0.000 1.298 83 G CA 0.022 45.142 45.100 0.032 0.000 0.973 83 G HN 1.869 nan 8.290 nan 0.000 0.487 84 A N 0.105 122.938 122.820 0.022 0.000 2.586 84 A HA 0.945 5.265 4.320 -0.000 0.000 0.291 84 A C -0.245 177.354 177.584 0.025 0.000 1.062 84 A CA -0.055 51.992 52.037 0.018 0.000 0.666 84 A CB 1.305 20.301 19.000 -0.006 0.000 1.281 84 A HN 1.884 nan 8.150 nan 0.000 0.421 85 G N -1.183 107.637 108.800 0.033 0.000 2.537 85 G HA2 0.816 4.776 3.960 -0.000 0.000 0.308 85 G HA3 0.816 4.776 3.960 -0.000 0.000 0.308 85 G C 0.637 175.567 174.900 0.050 0.000 1.237 85 G CA 0.328 45.451 45.100 0.037 0.000 0.968 85 G HN 2.486 nan 8.290 nan 0.000 0.481 86 G N -0.023 108.804 108.800 0.045 0.000 2.536 86 G HA2 0.218 4.178 3.960 -0.000 0.000 0.280 86 G HA3 0.218 4.178 3.960 -0.000 0.000 0.280 86 G C 0.899 175.839 174.900 0.065 0.000 1.152 86 G CA 0.575 45.707 45.100 0.053 0.000 0.970 86 G HN 2.132 nan 8.290 nan 0.000 0.549 87 A N 0.808 123.687 122.820 0.099 0.000 2.981 87 A HA 0.688 5.008 4.320 -0.000 0.000 0.280 87 A C 1.033 178.705 177.584 0.147 0.000 1.743 87 A CA 1.431 53.543 52.037 0.126 0.000 1.430 87 A CB -0.858 18.234 19.000 0.153 0.000 1.085 87 A HN 2.336 nan 8.150 nan 0.000 0.597 88 A N 2.747 125.610 122.820 0.071 0.000 3.026 88 A HA 0.226 4.546 4.320 -0.000 0.000 0.272 88 A C 1.132 178.720 177.584 0.007 0.000 1.782 88 A CA -0.020 52.033 52.037 0.028 0.000 1.451 88 A CB -0.609 18.405 19.000 0.023 0.000 1.081 88 A HN 0.841 nan 8.150 nan 0.000 0.611 89 N N 1.468 120.155 118.700 -0.022 0.000 2.398 89 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 89 N C 1.070 176.554 175.510 -0.044 0.000 1.122 89 N CA 0.228 53.266 53.050 -0.020 0.000 0.866 89 N CB -0.302 38.199 38.487 0.023 0.000 0.970 89 N HN 0.428 nan 8.380 nan 0.000 0.462 90 L N 1.716 122.896 121.223 -0.072 0.000 1.990 90 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 90 L C -0.790 176.093 176.870 0.022 0.000 1.072 90 L CA 2.161 56.981 54.840 -0.034 0.000 0.755 90 L CB -1.532 40.500 42.059 -0.044 0.000 0.889 90 L HN 0.034 nan 8.230 nan 0.000 0.432 91 P HA -0.100 nan 4.420 nan 0.000 0.215 91 P C 1.635 178.959 177.300 0.040 0.000 1.157 91 P CA 1.846 64.968 63.100 0.038 0.000 0.868 91 P CB -0.424 31.292 31.700 0.026 0.000 0.788 92 G N -0.625 108.187 108.800 0.020 0.000 2.446 92 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 92 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 92 G C 1.425 176.322 174.900 -0.005 0.000 1.168 92 G CA 0.970 46.072 45.100 0.004 0.000 0.771 92 G HN 0.102 nan 8.290 nan 0.000 0.551 93 M N 0.168 119.776 119.600 0.014 0.000 2.229 93 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 93 M C 2.647 179.047 176.300 0.167 0.000 1.063 93 M CA 0.328 55.635 55.300 0.012 0.000 1.114 93 M CB -1.452 31.204 32.600 0.094 0.000 1.387 93 M HN 0.402 nan 8.290 nan 0.000 0.420 94 C N 0.626 120.047 119.300 0.202 0.000 2.446 94 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 94 C C 2.909 178.024 174.990 0.209 0.000 1.275 94 C CA 1.331 60.513 59.018 0.272 0.000 1.727 94 C CB -1.101 26.759 27.740 0.201 0.000 2.010 94 C HN 0.583 nan 8.230 nan 0.000 0.486 95 A N 0.131 123.017 122.820 0.109 0.000 2.019 95 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 95 A C 2.395 179.995 177.584 0.027 0.000 1.164 95 A CA 1.891 53.967 52.037 0.065 0.000 0.644 95 A CB -0.898 18.120 19.000 0.032 0.000 0.805 95 A HN 0.849 nan 8.150 nan 0.000 0.449 96 A N -1.836 120.961 122.820 -0.038 0.000 2.015 96 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 96 A C 1.861 179.337 177.584 -0.180 0.000 1.163 96 A CA 1.116 53.036 52.037 -0.195 0.000 0.646 96 A CB -0.502 18.241 19.000 -0.428 0.000 0.806 96 A HN 0.777 nan 8.150 nan 0.000 0.448 97 W N -0.903 120.407 121.300 0.016 0.000 3.107 97 W HA 0.250 4.910 4.660 0.000 0.000 0.293 97 W C 0.621 177.142 176.519 0.003 0.000 1.239 97 W CA 0.568 57.920 57.345 0.012 0.000 1.653 97 W CB -0.120 29.352 29.460 0.019 0.000 1.068 97 W HN 0.212 nan 8.180 nan 0.000 0.615 98 T N -0.135 114.540 114.554 0.203 0.000 2.908 98 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 98 T C 0.609 175.349 174.700 0.067 0.000 1.034 98 T CA -0.332 61.836 62.100 0.114 0.000 1.010 98 T CB 1.962 70.885 68.868 0.091 0.000 1.068 98 T HN -0.303 nan 8.240 nan 0.000 0.481 99 R N 1.745 122.270 120.500 0.042 0.000 2.280 99 R HA 0.409 4.749 4.340 -0.000 0.000 0.195 99 R C 0.386 176.699 176.300 0.021 0.000 0.935 99 R CA 0.122 56.237 56.100 0.025 0.000 1.033 99 R CB -0.477 29.831 30.300 0.014 0.000 0.964 99 R HN 0.524 nan 8.270 nan 0.000 0.489 100 L N 1.595 122.833 121.223 0.026 0.000 2.464 100 L HA 0.237 4.577 4.340 -0.000 0.000 0.264 100 L C -1.885 175.007 176.870 0.037 0.000 1.199 100 L CA -1.964 52.892 54.840 0.027 0.000 0.818 100 L CB 0.148 42.223 42.059 0.027 0.000 1.102 100 L HN -0.150 nan 8.230 nan 0.000 0.473 101 P HA 0.113 nan 4.420 nan 0.000 0.271 101 P C -1.020 176.308 177.300 0.046 0.000 1.220 101 P CA -0.108 63.016 63.100 0.040 0.000 0.768 101 P CB 0.855 32.581 31.700 0.043 0.000 0.848 102 V N 5.176 125.117 119.914 0.044 0.000 2.448 102 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 102 V C 0.081 176.198 176.094 0.038 0.000 1.025 102 V CA -0.550 61.781 62.300 0.052 0.000 0.859 102 V CB 1.337 33.196 31.823 0.060 0.000 0.988 102 V HN 0.350 nan 8.190 nan 0.000 0.431 103 L N 4.304 125.549 121.223 0.036 0.000 2.307 103 L HA 0.797 5.137 4.340 -0.000 0.000 0.284 103 L C 0.644 177.529 176.870 0.025 0.000 1.023 103 L CA -0.400 54.454 54.840 0.023 0.000 0.810 103 L CB 1.738 43.805 42.059 0.013 0.000 1.231 103 L HN 0.739 nan 8.230 nan 0.000 0.423 104 G N 2.145 110.956 108.800 0.018 0.000 2.379 104 G HA2 0.580 4.540 3.960 -0.000 0.000 0.327 104 G HA3 0.580 4.540 3.960 -0.000 0.000 0.327 104 G C -0.955 173.953 174.900 0.012 0.000 1.145 104 G CA -0.354 44.757 45.100 0.018 0.000 0.905 104 G HN 0.293 nan 8.290 nan 0.000 0.466 105 V N 3.953 123.876 119.914 0.015 0.000 2.350 105 V HA 0.313 4.433 4.120 -0.000 0.000 0.285 105 V C -2.219 173.883 176.094 0.013 0.000 1.014 105 V CA -1.659 60.648 62.300 0.011 0.000 0.831 105 V CB 1.988 33.820 31.823 0.015 0.000 1.000 105 V HN 0.576 nan 8.190 nan 0.000 0.433 106 P HA 0.216 nan 4.420 nan 0.000 0.281 106 P C -0.349 176.959 177.300 0.012 0.000 1.286 106 P CA -0.038 63.069 63.100 0.011 0.000 0.772 106 P CB 0.841 32.546 31.700 0.008 0.000 0.862 107 V N 3.816 123.741 119.914 0.019 0.000 2.583 107 V HA 0.076 4.196 4.120 -0.000 0.000 0.287 107 V C 0.964 177.069 176.094 0.018 0.000 1.051 107 V CA -0.393 61.920 62.300 0.021 0.000 1.010 107 V CB 0.630 32.472 31.823 0.031 0.000 0.988 107 V HN 0.542 nan 8.190 nan 0.000 0.478 108 E N 3.113 123.321 120.200 0.014 0.000 2.351 108 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 108 E C 0.175 176.786 176.600 0.017 0.000 1.031 108 E CA -0.278 56.129 56.400 0.011 0.000 0.911 108 E CB 0.537 30.240 29.700 0.006 0.000 0.986 108 E HN 0.861 nan 8.360 nan 0.000 0.446 109 S N 4.002 119.712 115.700 0.017 0.000 2.632 109 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 109 S C 1.042 175.652 174.600 0.017 0.000 1.260 109 S CA -0.890 57.322 58.200 0.020 0.000 1.010 109 S CB 2.084 65.298 63.200 0.022 0.000 0.965 109 S HN 0.708 nan 8.310 nan 0.000 0.534 110 R N 0.818 121.329 120.500 0.018 0.000 2.082 110 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 110 R C 2.207 178.514 176.300 0.012 0.000 1.136 110 R CA 1.808 57.916 56.100 0.015 0.000 0.935 110 R CB -1.053 29.257 30.300 0.016 0.000 0.842 110 R HN 0.858 nan 8.270 nan 0.000 0.430 111 A N 0.749 123.577 122.820 0.012 0.000 1.843 111 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 111 A C 1.995 179.585 177.584 0.009 0.000 1.202 111 A CA 0.802 52.845 52.037 0.010 0.000 0.607 111 A CB -0.292 18.714 19.000 0.010 0.000 0.847 111 A HN 0.344 nan 8.150 nan 0.000 0.445 112 L N -0.670 120.559 121.223 0.010 0.000 2.629 112 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 112 L C -0.002 176.873 176.870 0.008 0.000 1.151 112 L CA -0.148 54.698 54.840 0.009 0.000 0.924 112 L CB -0.113 41.952 42.059 0.010 0.000 1.137 112 L HN 0.227 nan 8.230 nan 0.000 0.457 113 K N 0.566 120.971 120.400 0.008 0.000 2.975 113 K HA -0.254 4.066 4.320 -0.000 0.000 0.257 113 K C 1.108 177.712 176.600 0.006 0.000 1.005 113 K CA 0.814 57.105 56.287 0.006 0.000 0.738 113 K CB -2.278 30.224 32.500 0.004 0.000 1.236 113 K HN 0.685 nan 8.250 nan 0.000 0.483 114 G N -0.565 108.241 108.800 0.010 0.000 2.176 114 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.253 114 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.253 114 G C 0.724 175.630 174.900 0.009 0.000 0.979 114 G CA 0.726 45.832 45.100 0.010 0.000 0.641 114 G HN 0.347 nan 8.290 nan 0.000 0.530 115 M N 1.919 121.524 119.600 0.009 0.000 2.175 115 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 115 M C 2.111 178.417 176.300 0.011 0.000 1.063 115 M CA 2.652 57.956 55.300 0.008 0.000 1.119 115 M CB -0.408 32.196 32.600 0.007 0.000 1.377 115 M HN 0.360 nan 8.290 nan 0.000 0.415 116 D N -1.215 119.194 120.400 0.014 0.000 2.117 116 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 116 D C 1.672 177.985 176.300 0.022 0.000 0.982 116 D CA 1.690 55.701 54.000 0.018 0.000 0.828 116 D CB -1.050 39.763 40.800 0.021 0.000 0.967 116 D HN 0.367 nan 8.370 nan 0.000 0.464 117 S N 0.454 116.167 115.700 0.022 0.000 2.356 117 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 117 S C 1.821 176.431 174.600 0.017 0.000 1.032 117 S CA 0.903 59.117 58.200 0.022 0.000 1.005 117 S CB -0.513 62.700 63.200 0.020 0.000 0.867 117 S HN 0.264 nan 8.310 nan 0.000 0.449 118 L N 2.090 123.321 121.223 0.013 0.000 1.989 118 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 118 L C 2.014 178.890 176.870 0.010 0.000 1.071 118 L CA 1.710 56.556 54.840 0.009 0.000 0.749 118 L CB -0.783 41.280 42.059 0.006 0.000 0.890 118 L HN 0.281 nan 8.230 nan 0.000 0.431 119 L N -1.015 120.214 121.223 0.011 0.000 2.131 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 119 L C 2.370 179.248 176.870 0.013 0.000 1.092 119 L CA 1.240 56.086 54.840 0.010 0.000 0.759 119 L CB -0.693 41.372 42.059 0.010 0.000 0.903 119 L HN 0.250 nan 8.230 nan 0.000 0.435 120 S N -0.301 115.410 115.700 0.018 0.000 2.474 120 S HA -0.000 4.470 4.470 -0.000 0.000 0.235 120 S C 1.811 176.422 174.600 0.018 0.000 0.997 120 S CA 0.952 59.165 58.200 0.023 0.000 0.949 120 S CB -0.006 63.215 63.200 0.034 0.000 0.766 120 S HN 0.332 nan 8.310 nan 0.000 0.517 121 I N -0.831 119.747 120.570 0.014 0.000 3.136 121 I HA 0.078 4.248 4.170 -0.000 0.000 0.262 121 I C 2.135 178.257 176.117 0.008 0.000 1.132 121 I CA 0.312 61.619 61.300 0.011 0.000 1.450 121 I CB -0.250 37.757 38.000 0.012 0.000 1.315 121 I HN 0.096 nan 8.210 nan 0.000 0.460 122 V N 0.950 120.868 119.914 0.007 0.000 2.427 122 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 122 V C 1.566 177.662 176.094 0.004 0.000 1.051 122 V CA 1.499 63.802 62.300 0.005 0.000 1.048 122 V CB -0.334 31.492 31.823 0.004 0.000 0.666 122 V HN 0.389 nan 8.190 nan 0.000 0.456 123 Q N 0.610 120.412 119.800 0.004 0.000 2.380 123 Q HA 0.145 4.485 4.340 -0.000 0.000 0.254 123 Q C 0.060 176.059 176.000 -0.000 0.000 0.927 123 Q CA 0.137 55.941 55.803 0.002 0.000 0.950 123 Q CB -0.310 28.430 28.738 0.003 0.000 1.206 123 Q HN 0.476 nan 8.270 nan 0.000 0.414 124 M N 1.455 121.054 119.600 -0.001 0.000 2.219 124 M HA 0.193 4.673 4.480 -0.000 0.000 0.353 124 M C -1.827 174.469 176.300 -0.008 0.000 1.304 124 M CA -1.643 53.654 55.300 -0.006 0.000 1.115 124 M CB -0.301 32.296 32.600 -0.006 0.000 1.664 124 M HN -0.044 nan 8.290 nan 0.000 0.459 125 P HA 0.184 nan 4.420 nan 0.000 0.272 125 P C 0.157 177.449 177.300 -0.013 0.000 1.230 125 P CA -0.269 62.823 63.100 -0.013 0.000 0.788 125 P CB 0.409 32.099 31.700 -0.016 0.000 0.949 126 G N 0.133 108.926 108.800 -0.011 0.000 2.353 126 G HA2 0.342 4.302 3.960 -0.000 0.000 0.239 126 G HA3 0.342 4.302 3.960 -0.000 0.000 0.239 126 G C 0.897 175.788 174.900 -0.015 0.000 1.295 126 G CA 0.314 45.407 45.100 -0.011 0.000 0.884 126 G HN 0.848 nan 8.290 nan 0.000 0.537 127 G N -0.245 108.547 108.800 -0.014 0.000 2.391 127 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.204 127 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.204 127 G C 0.026 174.914 174.900 -0.020 0.000 1.012 127 G CA 0.195 45.285 45.100 -0.018 0.000 0.651 127 G HN 1.575 nan 8.290 nan 0.000 0.494 128 V N 3.684 123.585 119.914 -0.021 0.000 2.445 128 V HA 0.536 4.656 4.120 -0.000 0.000 0.283 128 V C -2.115 173.972 176.094 -0.012 0.000 1.014 128 V CA -0.977 61.310 62.300 -0.022 0.000 0.852 128 V CB 2.046 33.844 31.823 -0.040 0.000 1.021 128 V HN 0.341 nan 8.190 nan 0.000 0.435 129 P HA 0.598 nan 4.420 nan 0.000 0.282 129 P C -1.156 176.149 177.300 0.008 0.000 1.259 129 P CA -0.517 62.584 63.100 0.002 0.000 0.826 129 P CB 2.621 34.323 31.700 0.004 0.000 1.064 130 V N 0.767 120.686 119.914 0.009 0.000 2.577 130 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 130 V C 0.492 176.593 176.094 0.012 0.000 1.052 130 V CA -0.664 61.645 62.300 0.014 0.000 0.891 130 V CB 1.753 33.585 31.823 0.014 0.000 1.017 130 V HN 0.826 nan 8.190 nan 0.000 0.436 131 G N 2.837 111.645 108.800 0.013 0.000 2.372 131 G HA2 0.451 4.411 3.960 -0.000 0.000 0.286 131 G HA3 0.451 4.411 3.960 -0.000 0.000 0.286 131 G C 0.091 174.996 174.900 0.007 0.000 1.153 131 G CA 0.061 45.166 45.100 0.009 0.000 0.985 131 G HN 0.580 nan 8.290 nan 0.000 0.429 132 T N 3.937 118.494 114.554 0.005 0.000 2.837 132 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 132 T C 0.288 174.988 174.700 -0.000 0.000 0.984 132 T CA -0.532 61.570 62.100 0.004 0.000 1.049 132 T CB 1.482 70.352 68.868 0.004 0.000 0.947 132 T HN 0.107 nan 8.240 nan 0.000 0.472 133 L N 1.471 122.692 121.223 -0.002 0.000 2.347 133 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 133 L C 0.966 177.831 176.870 -0.007 0.000 1.019 133 L CA -1.126 53.710 54.840 -0.007 0.000 0.806 133 L CB 0.615 42.666 42.059 -0.013 0.000 1.339 133 L HN 0.757 nan 8.230 nan 0.000 0.463 134 A N 0.418 123.231 122.820 -0.011 0.000 2.448 134 A HA 0.269 4.589 4.320 -0.000 0.000 0.239 134 A C 0.267 177.843 177.584 -0.014 0.000 1.080 134 A CA -0.177 51.853 52.037 -0.013 0.000 0.779 134 A CB -0.263 18.727 19.000 -0.017 0.000 1.026 134 A HN 0.549 nan 8.150 nan 0.000 0.499 135 I N 1.517 122.080 120.570 -0.012 0.000 2.648 135 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 135 I C 1.288 177.392 176.117 -0.021 0.000 1.153 135 I CA 1.594 62.888 61.300 -0.010 0.000 1.426 135 I CB -0.337 37.658 38.000 -0.007 0.000 1.381 135 I HN 1.172 nan 8.210 nan 0.000 0.571 136 G N 4.184 112.973 108.800 -0.018 0.000 2.584 136 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.229 136 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.229 136 G C 0.688 175.553 174.900 -0.058 0.000 1.320 136 G CA 0.049 45.130 45.100 -0.031 0.000 0.891 136 G HN 0.892 nan 8.290 nan 0.000 0.573 137 A N -0.956 121.794 122.820 -0.117 0.000 1.917 137 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 137 A C 2.829 180.277 177.584 -0.226 0.000 1.182 137 A CA 3.406 55.280 52.037 -0.270 0.000 0.633 137 A CB -0.982 17.656 19.000 -0.604 0.000 0.819 137 A HN 1.629 nan 8.150 nan 0.000 0.448 138 S N -0.581 115.025 115.700 -0.156 0.000 2.370 138 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 138 S C 2.066 176.629 174.600 -0.063 0.000 1.033 138 S CA 1.244 59.386 58.200 -0.097 0.000 1.011 138 S CB -0.720 62.443 63.200 -0.063 0.000 0.852 138 S HN 0.808 nan 8.310 nan 0.000 0.457 139 G N 1.077 109.846 108.800 -0.051 0.000 2.422 139 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.218 139 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.218 139 G C 1.530 176.413 174.900 -0.028 0.000 1.146 139 G CA 0.888 45.969 45.100 -0.032 0.000 0.769 139 G HN 0.576 nan 8.290 nan 0.000 0.547 140 A N 0.737 123.541 122.820 -0.026 0.000 1.898 140 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 140 A C 2.200 179.772 177.584 -0.019 0.000 1.181 140 A CA 2.080 54.113 52.037 -0.006 0.000 0.620 140 A CB -0.406 18.613 19.000 0.032 0.000 0.819 140 A HN 0.401 nan 8.150 nan 0.000 0.442 141 K N -0.467 119.916 120.400 -0.028 0.000 2.057 141 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 141 K C 1.582 178.131 176.600 -0.085 0.000 1.049 141 K CA 1.633 57.894 56.287 -0.044 0.000 0.931 141 K CB -0.195 32.288 32.500 -0.028 0.000 0.714 141 K HN 0.382 nan 8.250 nan 0.000 0.440 142 N N 0.638 119.300 118.700 -0.064 0.000 2.309 142 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 142 N C 1.505 176.971 175.510 -0.073 0.000 1.018 142 N CA 1.134 54.143 53.050 -0.069 0.000 0.876 142 N CB -0.241 38.223 38.487 -0.038 0.000 0.972 142 N HN 0.313 nan 8.380 nan 0.000 0.434 143 A N 0.802 123.588 122.820 -0.057 0.000 1.898 143 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 143 A C 2.327 179.866 177.584 -0.074 0.000 1.181 143 A CA 1.756 53.764 52.037 -0.047 0.000 0.620 143 A CB -0.735 18.250 19.000 -0.025 0.000 0.819 143 A HN 0.289 nan 8.150 nan 0.000 0.442 144 A N -0.313 122.445 122.820 -0.103 0.000 1.898 144 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 144 A C 2.162 179.630 177.584 -0.193 0.000 1.181 144 A CA 1.432 53.380 52.037 -0.148 0.000 0.620 144 A CB -0.574 18.321 19.000 -0.174 0.000 0.819 144 A HN 0.457 nan 8.150 nan 0.000 0.442 145 L N -1.073 120.013 121.223 -0.228 0.000 2.093 145 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 145 L C 2.522 179.288 176.870 -0.174 0.000 1.085 145 L CA 0.947 55.619 54.840 -0.281 0.000 0.755 145 L CB -0.398 41.470 42.059 -0.318 0.000 0.904 145 L HN 0.456 nan 8.230 nan 0.000 0.435 146 L N 0.060 121.212 121.223 -0.117 0.000 2.056 146 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 146 L C 2.609 179.438 176.870 -0.069 0.000 1.078 146 L CA 1.992 56.787 54.840 -0.074 0.000 0.749 146 L CB -0.786 41.245 42.059 -0.047 0.000 0.901 146 L HN 0.132 nan 8.230 nan 0.000 0.433 147 A N -0.511 122.265 122.820 -0.074 0.000 1.933 147 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 147 A C 2.436 179.968 177.584 -0.086 0.000 1.175 147 A CA 1.769 53.771 52.037 -0.058 0.000 0.628 147 A CB -1.073 17.895 19.000 -0.054 0.000 0.814 147 A HN 0.567 nan 8.150 nan 0.000 0.444 148 A N 0.322 123.067 122.820 -0.126 0.000 1.898 148 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 148 A C 2.488 179.987 177.584 -0.141 0.000 1.181 148 A CA 2.175 54.125 52.037 -0.146 0.000 0.620 148 A CB -0.959 17.926 19.000 -0.192 0.000 0.819 148 A HN 1.021 nan 8.150 nan 0.000 0.442 149 S N -0.185 115.443 115.700 -0.119 0.000 2.423 149 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 149 S C 1.807 176.344 174.600 -0.105 0.000 1.014 149 S CA 1.316 59.458 58.200 -0.097 0.000 0.965 149 S CB -0.635 62.526 63.200 -0.064 0.000 0.785 149 S HN 0.483 nan 8.310 nan 0.000 0.495 150 I N 1.079 121.591 120.570 -0.096 0.000 2.277 150 I HA -0.052 4.118 4.170 -0.000 0.000 0.243 150 I C 2.354 178.303 176.117 -0.280 0.000 1.094 150 I CA 0.973 62.232 61.300 -0.068 0.000 1.393 150 I CB -0.311 37.701 38.000 0.019 0.000 1.078 150 I HN 0.261 nan 8.210 nan 0.000 0.417 151 L N 0.662 121.700 121.223 -0.308 0.000 2.131 151 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 151 L C 2.750 179.198 176.870 -0.702 0.000 1.092 151 L CA 1.095 55.602 54.840 -0.555 0.000 0.759 151 L CB -0.724 41.201 42.059 -0.223 0.000 0.903 151 L HN 0.235 nan 8.230 nan 0.000 0.435 152 A N 0.113 122.695 122.820 -0.396 0.000 2.070 152 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 152 A C 2.218 179.630 177.584 -0.285 0.000 1.159 152 A CA 1.123 52.997 52.037 -0.272 0.000 0.656 152 A CB -0.600 18.309 19.000 -0.151 0.000 0.800 152 A HN 0.407 nan 8.150 nan 0.000 0.453 153 L N -1.862 119.123 121.223 -0.398 0.000 2.275 153 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 153 L C 1.569 178.431 176.870 -0.014 0.000 1.119 153 L CA 1.195 55.944 54.840 -0.152 0.000 0.790 153 L CB -0.418 41.672 42.059 0.052 0.000 0.919 153 L HN 0.794 nan 8.230 nan 0.000 0.443 154 Y N -3.997 116.304 120.300 0.002 0.000 2.675 154 Y HA 0.381 4.931 4.550 -0.000 0.000 0.248 154 Y C 0.430 176.332 175.900 0.004 0.000 1.161 154 Y CA -0.897 57.204 58.100 0.003 0.000 1.203 154 Y CB -0.051 38.410 38.460 0.002 0.000 1.262 154 Y HN -0.057 nan 8.280 nan 0.000 0.544 155 N N 2.178 120.822 118.700 -0.094 0.000 2.617 155 N HA 0.292 5.032 4.740 -0.000 0.000 0.263 155 N C -2.559 172.924 175.510 -0.045 0.000 1.074 155 N CA -2.266 50.756 53.050 -0.046 0.000 0.841 155 N CB 1.910 40.348 38.487 -0.081 0.000 1.221 155 N HN -0.083 nan 8.380 nan 0.000 0.529 156 P HA -0.087 nan 4.420 nan 0.000 0.215 156 P C 1.032 178.328 177.300 -0.007 0.000 1.153 156 P CA 1.364 64.460 63.100 -0.006 0.000 0.853 156 P CB 0.386 32.091 31.700 0.008 0.000 0.788 157 A N -0.563 122.255 122.820 -0.003 0.000 1.877 157 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 157 A C 2.152 179.733 177.584 -0.005 0.000 1.186 157 A CA 1.677 53.715 52.037 0.001 0.000 0.620 157 A CB -1.692 17.311 19.000 0.006 0.000 0.822 157 A HN 0.182 nan 8.150 nan 0.000 0.443 158 L N -0.175 121.036 121.223 -0.020 0.000 2.046 158 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 158 L C 2.616 179.466 176.870 -0.034 0.000 1.077 158 L CA 2.214 57.035 54.840 -0.031 0.000 0.747 158 L CB -0.881 41.142 42.059 -0.060 0.000 0.896 158 L HN 0.344 nan 8.230 nan 0.000 0.432 159 A N -0.270 122.524 122.820 -0.044 0.000 1.917 159 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 159 A C 2.465 180.046 177.584 -0.005 0.000 1.182 159 A CA 2.096 54.111 52.037 -0.036 0.000 0.633 159 A CB -1.221 17.757 19.000 -0.038 0.000 0.819 159 A HN 0.619 nan 8.150 nan 0.000 0.448 160 A N -0.412 122.410 122.820 0.003 0.000 1.898 160 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 160 A C 2.239 179.843 177.584 0.034 0.000 1.181 160 A CA 1.358 53.405 52.037 0.018 0.000 0.620 160 A CB -0.439 18.570 19.000 0.015 0.000 0.819 160 A HN 0.547 nan 8.150 nan 0.000 0.442 161 R N -1.138 119.383 120.500 0.034 0.000 2.115 161 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 161 R C 2.036 178.397 176.300 0.100 0.000 1.111 161 R CA 1.329 57.466 56.100 0.062 0.000 0.976 161 R CB -0.518 29.810 30.300 0.047 0.000 0.870 161 R HN 0.491 nan 8.270 nan 0.000 0.445 162 L N 1.475 122.735 121.223 0.061 0.000 2.093 162 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 162 L C 2.223 179.174 176.870 0.136 0.000 1.085 162 L CA 1.874 56.760 54.840 0.077 0.000 0.755 162 L CB -0.432 41.623 42.059 -0.006 0.000 0.904 162 L HN 0.019 nan 8.230 nan 0.000 0.435 163 E N -0.775 119.475 120.200 0.085 0.000 2.077 163 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 163 E C 1.963 178.617 176.600 0.090 0.000 0.989 163 E CA 2.162 58.608 56.400 0.076 0.000 0.800 163 E CB -0.547 29.179 29.700 0.043 0.000 0.746 163 E HN 0.490 nan 8.360 nan 0.000 0.452 164 T N -0.343 114.266 114.554 0.091 0.000 2.746 164 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 164 T C 1.202 175.953 174.700 0.086 0.000 1.039 164 T CA 1.344 63.486 62.100 0.070 0.000 1.142 164 T CB -0.638 68.269 68.868 0.064 0.000 0.866 164 T HN 0.425 nan 8.240 nan 0.000 0.444 165 W N 2.242 123.536 121.300 -0.010 0.000 2.355 165 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 165 W C 2.371 178.884 176.519 -0.011 0.000 1.206 165 W CA 0.926 58.265 57.345 -0.010 0.000 1.284 165 W CB 0.012 29.464 29.460 -0.013 0.000 1.145 165 W HN -0.060 nan 8.180 nan 0.000 0.502 166 R N 0.130 120.838 120.500 0.347 0.000 2.092 166 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 166 R C 2.171 178.480 176.300 0.014 0.000 1.119 166 R CA 1.508 57.740 56.100 0.220 0.000 0.970 166 R CB -1.612 28.812 30.300 0.208 0.000 0.864 166 R HN 0.336 nan 8.270 nan 0.000 0.440 167 A N 1.026 123.849 122.820 0.004 0.000 1.930 167 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 167 A C 2.153 179.681 177.584 -0.093 0.000 1.175 167 A CA 0.954 52.972 52.037 -0.032 0.000 0.627 167 A CB -0.408 18.585 19.000 -0.012 0.000 0.815 167 A HN 0.212 nan 8.150 nan 0.000 0.443 168 L N -0.113 121.017 121.223 -0.155 0.000 2.109 168 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 168 L C 2.469 179.171 176.870 -0.279 0.000 1.086 168 L CA 2.526 57.238 54.840 -0.213 0.000 0.760 168 L CB -0.743 41.156 42.059 -0.266 0.000 0.910 168 L HN 0.617 nan 8.230 nan 0.000 0.437 169 Q N -1.195 118.366 119.800 -0.398 0.000 2.050 169 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 169 Q C 1.871 177.759 176.000 -0.187 0.000 0.980 169 Q CA 2.571 58.144 55.803 -0.383 0.000 0.840 169 Q CB -0.175 28.295 28.738 -0.447 0.000 0.898 169 Q HN 0.535 nan 8.270 nan 0.000 0.424 170 T N 0.517 114.996 114.554 -0.126 0.000 2.708 170 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 170 T C 1.760 176.419 174.700 -0.069 0.000 1.037 170 T CA 1.314 63.372 62.100 -0.071 0.000 1.146 170 T CB -0.377 68.466 68.868 -0.040 0.000 0.865 170 T HN 0.486 nan 8.240 nan 0.000 0.435 171 A N 1.040 123.813 122.820 -0.078 0.000 2.015 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 171 A C 2.475 180.017 177.584 -0.069 0.000 1.163 171 A CA 1.430 53.428 52.037 -0.064 0.000 0.646 171 A CB -0.500 18.463 19.000 -0.062 0.000 0.806 171 A HN 0.429 nan 8.150 nan 0.000 0.448 172 S N -0.452 115.191 115.700 -0.094 0.000 2.489 172 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 172 S C 0.653 175.211 174.600 -0.071 0.000 0.995 172 S CA 0.100 58.246 58.200 -0.089 0.000 0.934 172 S CB -0.262 62.865 63.200 -0.122 0.000 0.771 172 S HN 0.270 nan 8.310 nan 0.000 0.522 173 V N 4.464 124.339 119.914 -0.066 0.000 2.493 173 V HA 0.084 4.204 4.120 -0.000 0.000 0.292 173 V C -1.938 174.133 176.094 -0.038 0.000 1.016 173 V CA -1.297 60.974 62.300 -0.049 0.000 1.097 173 V CB -0.407 31.391 31.823 -0.041 0.000 0.947 173 V HN 0.207 nan 8.190 nan 0.000 0.479 174 P HA 0.176 nan 4.420 nan 0.000 0.270 174 P C 0.674 177.961 177.300 -0.022 0.000 1.223 174 P CA -0.286 62.798 63.100 -0.027 0.000 0.785 174 P CB 0.503 32.189 31.700 -0.024 0.000 0.923 175 N N -0.731 117.957 118.700 -0.019 0.000 2.395 175 N HA -0.001 4.739 4.740 -0.000 0.000 0.175 175 N C 0.226 175.728 175.510 -0.014 0.000 1.029 175 N CA 0.694 53.734 53.050 -0.016 0.000 0.897 175 N CB 0.105 38.583 38.487 -0.015 0.000 0.991 175 N HN 0.517 nan 8.380 nan 0.000 0.441 176 S N 0.370 116.062 115.700 -0.014 0.000 2.564 176 S HA 0.592 5.062 4.470 -0.000 0.000 0.274 176 S C -2.922 171.670 174.600 -0.012 0.000 1.124 176 S CA -1.139 57.054 58.200 -0.012 0.000 0.869 176 S CB 2.392 65.586 63.200 -0.010 0.000 1.105 176 S HN -0.093 nan 8.310 nan 0.000 0.472 177 P HA 0.436 nan 4.420 nan 0.000 0.277 177 P C -0.533 176.761 177.300 -0.010 0.000 1.240 177 P CA -0.527 62.566 63.100 -0.011 0.000 0.798 177 P CB 0.438 32.132 31.700 -0.009 0.000 0.979 178 I N 0.000 120.564 120.570 -0.010 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494