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 3kw1_1_C DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.064 176.300 -0.393 0.000 1.140 5 M CA 0.000 54.778 55.300 -0.871 0.000 0.988 5 M CB 0.000 31.822 32.600 -1.297 0.000 1.302 6 R N 3.430 123.774 120.500 -0.261 0.000 2.343 6 R HA 0.771 5.111 4.340 0.001 0.000 0.320 6 R C -0.778 175.430 176.300 -0.153 0.000 0.956 6 R CA -0.449 55.559 56.100 -0.153 0.000 0.836 6 R CB 1.111 31.372 30.300 -0.066 0.000 1.151 6 R HN 0.676 nan 8.270 nan 0.000 0.450 7 V N 2.384 122.202 119.914 -0.160 0.000 2.742 7 V HA 0.228 4.348 4.120 0.001 0.000 0.302 7 V C 1.915 177.956 176.094 -0.089 0.000 1.133 7 V CA 2.490 64.701 62.300 -0.148 0.000 1.284 7 V CB 0.580 32.330 31.823 -0.122 0.000 0.850 7 V HN 1.655 nan 8.190 nan 0.000 0.494 8 G N 3.221 111.975 108.800 -0.076 0.000 2.217 8 G HA2 -0.252 3.708 3.960 0.001 0.000 0.246 8 G HA3 -0.252 3.708 3.960 0.001 0.000 0.246 8 G C 0.234 175.146 174.900 0.019 0.000 0.990 8 G CA 0.267 45.355 45.100 -0.019 0.000 0.627 8 G HN 0.822 nan 8.290 nan 0.000 0.522 9 E N 0.921 121.127 120.200 0.010 0.000 2.465 9 E HA 0.374 4.724 4.350 0.001 0.000 0.260 9 E C 0.566 177.267 176.600 0.168 0.000 0.980 9 E CA 0.087 56.535 56.400 0.079 0.000 0.927 9 E CB 0.247 29.985 29.700 0.064 0.000 0.934 9 E HN 0.476 nan 8.360 nan 0.000 0.459 10 R N 2.875 123.493 120.500 0.197 0.000 2.711 10 R HA 0.493 4.833 4.340 0.001 0.000 0.284 10 R C -1.230 175.265 176.300 0.325 0.000 0.968 10 R CA -0.753 55.492 56.100 0.242 0.000 0.924 10 R CB 1.304 31.695 30.300 0.152 0.000 1.162 10 R HN 0.383 nan 8.270 nan 0.000 0.465 11 F N 0.424 120.458 119.950 0.140 0.000 2.569 11 F HA 0.453 4.981 4.527 0.001 0.000 0.312 11 F C -1.074 174.752 175.800 0.043 0.000 1.109 11 F CA -0.475 57.571 58.000 0.076 0.000 0.919 11 F CB 2.308 41.340 39.000 0.055 0.000 1.211 11 F HN 0.335 nan 8.300 nan 0.000 0.446 12 T N 5.019 119.120 114.554 -0.756 0.000 2.797 12 T HA 0.288 4.638 4.350 0.001 0.000 0.279 12 T C -1.575 172.526 174.700 -0.998 0.000 0.991 12 T CA -0.307 61.410 62.100 -0.638 0.000 0.979 12 T CB 0.690 69.387 68.868 -0.285 0.000 0.943 12 T HN 0.505 nan 8.240 nan 0.000 0.444 13 H N 2.764 121.382 119.070 -0.753 0.000 2.646 13 H HA 0.362 4.918 4.556 0.000 0.000 0.328 13 H C -1.075 174.037 175.328 -0.359 0.000 0.998 13 H CA -0.993 54.702 56.048 -0.589 0.000 1.225 13 H CB 0.772 30.230 29.762 -0.507 0.000 1.457 13 H HN 0.537 nan 8.280 nan 0.000 0.505 14 D N 4.170 124.564 120.400 -0.010 0.000 2.175 14 D HA 0.208 4.849 4.640 0.001 0.000 0.248 14 D C -0.646 175.667 176.300 0.022 0.000 1.047 14 D CA -0.199 53.764 54.000 -0.062 0.000 0.883 14 D CB 1.825 42.576 40.800 -0.082 0.000 1.180 14 D HN 0.321 nan 8.370 nan 0.000 0.438 15 F N 1.546 121.345 119.950 -0.252 0.000 2.787 15 F HA 0.182 4.709 4.527 0.001 0.000 0.340 15 F C -1.187 174.464 175.800 -0.247 0.000 1.232 15 F CA -0.812 57.034 58.000 -0.256 0.000 1.051 15 F CB 1.053 39.841 39.000 -0.354 0.000 1.330 15 F HN 0.022 nan 8.300 nan 0.000 0.522 16 V N 6.505 126.045 119.914 -0.623 0.000 2.479 16 V HA 0.116 4.237 4.120 0.001 0.000 0.281 16 V C 0.122 175.621 176.094 -0.991 0.000 1.031 16 V CA -0.334 61.586 62.300 -0.633 0.000 1.038 16 V CB 0.824 32.407 31.823 -0.400 0.000 0.981 16 V HN 0.514 nan 8.190 nan 0.000 0.478 17 V N 9.644 129.125 119.914 -0.721 0.000 2.470 17 V HA 0.194 4.314 4.120 0.001 0.000 0.276 17 V C -1.515 174.272 176.094 -0.511 0.000 1.040 17 V CA -0.944 60.935 62.300 -0.700 0.000 1.008 17 V CB 0.930 32.391 31.823 -0.604 0.000 0.990 17 V HN 0.791 nan 8.190 nan 0.000 0.477 18 P HA 0.375 nan 4.420 nan 0.000 0.281 18 P C -2.441 174.638 177.300 -0.369 0.000 1.281 18 P CA -2.131 60.716 63.100 -0.421 0.000 0.811 18 P CB 0.751 32.148 31.700 -0.506 0.000 1.154 19 P HA -0.083 nan 4.420 nan 0.000 0.223 19 P C 0.707 177.846 177.300 -0.269 0.000 1.151 19 P CA 1.482 64.498 63.100 -0.139 0.000 0.787 19 P CB -0.662 31.019 31.700 -0.033 0.000 0.788 20 H N -2.909 115.911 119.070 -0.416 0.000 2.567 20 H HA 0.318 4.874 4.556 0.000 0.000 0.294 20 H C 0.613 175.616 175.328 -0.542 0.000 1.050 20 H CA -0.159 55.396 56.048 -0.822 0.000 1.168 20 H CB -0.192 29.249 29.762 -0.535 0.000 1.422 20 H HN -0.206 nan 8.280 nan 0.000 0.562 21 K N 1.627 121.731 120.400 -0.494 0.000 2.832 21 K HA 0.121 4.441 4.320 0.001 0.000 0.211 21 K C 0.124 176.794 176.600 0.117 0.000 1.112 21 K CA 0.089 56.077 56.287 -0.499 0.000 1.108 21 K CB 0.455 32.760 32.500 -0.325 0.000 0.899 21 K HN 0.601 nan 8.250 nan 0.000 0.464 22 T N -3.695 111.050 114.554 0.318 0.000 2.912 22 T HA 0.238 4.589 4.350 0.001 0.000 0.280 22 T C 1.758 176.668 174.700 0.350 0.000 0.989 22 T CA -0.739 61.591 62.100 0.382 0.000 0.995 22 T CB 1.401 70.485 68.868 0.360 0.000 1.077 22 T HN -0.161 nan 8.240 nan 0.000 0.531 23 V N 2.097 122.079 119.914 0.114 0.000 2.252 23 V HA -0.360 3.760 4.120 0.001 0.000 0.255 23 V C 2.926 178.868 176.094 -0.252 0.000 1.071 23 V CA 2.739 64.906 62.300 -0.221 0.000 1.050 23 V CB -1.416 30.249 31.823 -0.263 0.000 0.654 23 V HN 0.994 nan 8.190 nan 0.000 0.448 24 R N -0.373 120.063 120.500 -0.106 0.000 2.189 24 R HA -0.124 4.216 4.340 0.001 0.000 0.223 24 R C 1.982 178.181 176.300 -0.167 0.000 1.092 24 R CA 1.753 57.774 56.100 -0.132 0.000 0.989 24 R CB -0.705 29.493 30.300 -0.171 0.000 0.876 24 R HN 0.638 nan 8.270 nan 0.000 0.457 25 H N 0.014 119.170 119.070 0.143 0.000 2.544 25 H HA 0.070 4.626 4.556 0.000 0.000 0.269 25 H C 1.816 177.276 175.328 0.220 0.000 0.970 25 H CA 0.427 56.595 56.048 0.200 0.000 1.219 25 H CB 0.304 30.208 29.762 0.236 0.000 1.421 25 H HN 0.126 nan 8.280 nan 0.000 0.555 26 L N 0.043 121.391 121.223 0.209 0.000 2.056 26 L HA -0.089 4.251 4.340 0.001 0.000 0.207 26 L C -0.095 176.574 176.870 -0.334 0.000 1.078 26 L CA 1.613 56.324 54.840 -0.215 0.000 0.749 26 L CB -0.052 41.733 42.059 -0.456 0.000 0.901 26 L HN 0.034 nan 8.230 nan 0.000 0.433 27 Y N -1.052 119.237 120.300 -0.018 0.000 2.628 27 Y HA 0.330 4.880 4.550 0.000 0.000 0.354 27 Y C -1.853 174.099 175.900 0.087 0.000 1.061 27 Y CA -1.970 56.172 58.100 0.071 0.000 1.251 27 Y CB 0.723 39.296 38.460 0.188 0.000 1.098 27 Y HN 0.040 nan 8.280 nan 0.000 0.626 28 P HA -0.103 nan 4.420 nan 0.000 0.222 28 P C 0.798 178.165 177.300 0.112 0.000 1.147 28 P CA 1.203 64.358 63.100 0.092 0.000 0.790 28 P CB 0.477 32.216 31.700 0.065 0.000 0.780 29 E N -0.747 119.544 120.200 0.152 0.000 2.401 29 E HA -0.052 4.298 4.350 0.001 0.000 0.199 29 E C 0.705 177.362 176.600 0.096 0.000 1.023 29 E CA 0.551 57.027 56.400 0.128 0.000 0.859 29 E CB -0.402 29.399 29.700 0.168 0.000 0.780 29 E HN 0.069 nan 8.360 nan 0.000 0.523 30 S N 0.562 116.339 115.700 0.127 0.000 2.422 30 S HA 0.197 4.667 4.470 0.001 0.000 0.298 30 S C -1.944 172.666 174.600 0.016 0.000 1.118 30 S CA -1.880 56.334 58.200 0.023 0.000 1.083 30 S CB 0.787 63.989 63.200 0.003 0.000 0.971 30 S HN -0.165 nan 8.310 nan 0.000 0.478 31 P HA 0.016 nan 4.420 nan 0.000 0.221 31 P C 0.714 178.010 177.300 -0.007 0.000 1.150 31 P CA 0.795 63.894 63.100 -0.001 0.000 0.800 31 P CB 0.167 31.860 31.700 -0.012 0.000 0.787 32 E N -1.399 118.736 120.200 -0.108 0.000 2.204 32 E HA -0.093 4.257 4.350 0.001 0.000 0.194 32 E C 1.154 177.753 176.600 -0.001 0.000 0.989 32 E CA 1.003 57.327 56.400 -0.126 0.000 0.824 32 E CB -0.658 28.860 29.700 -0.304 0.000 0.756 32 E HN 0.271 nan 8.360 nan 0.000 0.477 33 F N -0.572 119.349 119.950 -0.050 0.000 2.731 33 F HA 0.379 4.906 4.527 0.000 0.000 0.298 33 F C 1.975 177.796 175.800 0.034 0.000 1.106 33 F CA -0.101 57.758 58.000 -0.235 0.000 1.329 33 F CB -0.543 38.233 39.000 -0.375 0.000 1.100 33 F HN -0.020 nan 8.300 nan 0.000 0.592 34 A N 0.009 122.973 122.820 0.239 0.000 1.948 34 A HA -0.183 4.137 4.320 0.001 0.000 0.220 34 A C 1.894 179.589 177.584 0.184 0.000 1.177 34 A CA 1.782 53.914 52.037 0.158 0.000 0.636 34 A CB -0.422 18.639 19.000 0.101 0.000 0.815 34 A HN 0.246 nan 8.150 nan 0.000 0.449 35 E N -1.203 119.146 120.200 0.249 0.000 2.444 35 E HA 0.175 4.525 4.350 0.001 0.000 0.191 35 E C -0.688 176.067 176.600 0.258 0.000 1.041 35 E CA -0.407 56.115 56.400 0.203 0.000 0.883 35 E CB -0.088 29.688 29.700 0.127 0.000 1.024 35 E HN 0.520 nan 8.360 nan 0.000 0.470 36 F N 2.011 122.019 119.950 0.097 0.000 2.490 36 F HA 0.143 4.671 4.527 0.001 0.000 0.336 36 F C -1.439 174.399 175.800 0.062 0.000 1.178 36 F CA -2.100 55.954 58.000 0.090 0.000 1.301 36 F CB -0.306 38.758 39.000 0.107 0.000 1.175 36 F HN -0.135 nan 8.300 nan 0.000 0.593 37 P HA -0.059 nan 4.420 nan 0.000 0.266 37 P C -0.639 176.756 177.300 0.159 0.000 1.186 37 P CA 0.247 63.406 63.100 0.099 0.000 0.767 37 P CB 0.373 32.102 31.700 0.047 0.000 0.820 38 E N 1.830 122.105 120.200 0.125 0.000 1.979 38 E HA 0.175 4.526 4.350 0.001 0.000 0.285 38 E C -0.214 176.466 176.600 0.132 0.000 1.188 38 E CA -0.067 56.418 56.400 0.143 0.000 1.214 38 E CB -0.112 29.660 29.700 0.120 0.000 1.210 38 E HN 0.211 nan 8.360 nan 0.000 0.477 39 V N -1.296 118.713 119.914 0.159 0.000 2.914 39 V HA 0.458 4.579 4.120 0.001 0.000 0.314 39 V C 0.069 176.321 176.094 0.264 0.000 1.084 39 V CA -1.369 61.033 62.300 0.169 0.000 0.963 39 V CB 1.535 33.429 31.823 0.118 0.000 1.025 39 V HN 0.169 nan 8.190 nan 0.000 0.432 40 F N 3.376 123.388 119.950 0.103 0.000 2.580 40 F HA 0.428 4.955 4.527 0.001 0.000 0.398 40 F C 0.938 176.883 175.800 0.241 0.000 1.023 40 F CA 0.378 58.474 58.000 0.160 0.000 1.188 40 F CB -0.262 38.834 39.000 0.159 0.000 1.005 40 F HN 1.025 nan 8.300 nan 0.000 0.546 41 A N 5.167 128.041 122.820 0.090 0.000 2.386 41 A HA 0.286 4.607 4.320 0.001 0.000 0.248 41 A C 1.302 178.788 177.584 -0.165 0.000 1.082 41 A CA 0.206 52.236 52.037 -0.011 0.000 0.789 41 A CB 0.140 19.134 19.000 -0.009 0.000 1.025 41 A HN 0.886 nan 8.150 nan 0.000 0.490 42 T N 2.074 116.607 114.554 -0.035 0.000 2.746 42 T HA -0.092 4.259 4.350 0.001 0.000 0.267 42 T C 2.012 176.579 174.700 -0.221 0.000 1.039 42 T CA 1.949 64.013 62.100 -0.060 0.000 1.142 42 T CB -0.382 68.534 68.868 0.081 0.000 0.866 42 T HN 0.901 nan 8.240 nan 0.000 0.444 43 G N 0.280 108.928 108.800 -0.253 0.000 2.422 43 G HA2 -0.104 3.857 3.960 0.001 0.000 0.218 43 G HA3 -0.104 3.857 3.960 0.001 0.000 0.218 43 G C 1.176 175.856 174.900 -0.367 0.000 1.140 43 G CA 0.215 45.129 45.100 -0.309 0.000 0.775 43 G HN 0.402 nan 8.290 nan 0.000 0.545 44 F N 0.125 119.885 119.950 -0.318 0.000 2.206 44 F HA 0.183 4.710 4.527 0.001 0.000 0.298 44 F C 2.656 178.177 175.800 -0.466 0.000 1.090 44 F CA 0.946 58.739 58.000 -0.345 0.000 1.323 44 F CB -0.348 38.456 39.000 -0.326 0.000 1.028 44 F HN 0.097 nan 8.300 nan 0.000 0.492 45 M N -0.526 118.716 119.600 -0.596 0.000 2.117 45 M HA -0.176 4.304 4.480 0.001 0.000 0.262 45 M C 2.029 178.216 176.300 -0.188 0.000 1.065 45 M CA 1.543 56.604 55.300 -0.398 0.000 1.114 45 M CB -0.269 32.040 32.600 -0.486 0.000 1.361 45 M HN -0.018 nan 8.290 nan 0.000 0.408 46 V N 0.525 120.308 119.914 -0.218 0.000 2.343 46 V HA -0.220 3.901 4.120 0.001 0.000 0.247 46 V C 2.584 178.579 176.094 -0.164 0.000 1.051 46 V CA 2.164 64.354 62.300 -0.184 0.000 1.036 46 V CB -1.575 30.148 31.823 -0.167 0.000 0.654 46 V HN 0.749 nan 8.190 nan 0.000 0.451 47 G N -0.480 108.253 108.800 -0.112 0.000 2.432 47 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 47 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 47 G C 1.557 176.468 174.900 0.019 0.000 1.135 47 G CA 1.021 46.088 45.100 -0.056 0.000 0.767 47 G HN 0.456 nan 8.290 nan 0.000 0.550 48 L N 0.191 121.434 121.223 0.034 0.000 2.093 48 L HA 0.190 4.530 4.340 0.001 0.000 0.208 48 L C 2.755 179.589 176.870 -0.061 0.000 1.085 48 L CA 1.512 56.361 54.840 0.015 0.000 0.755 48 L CB -0.348 41.708 42.059 -0.005 0.000 0.904 48 L HN 0.223 nan 8.230 nan 0.000 0.435 49 M N -0.941 118.602 119.600 -0.095 0.000 2.132 49 M HA -0.180 4.301 4.480 0.001 0.000 0.263 49 M C 2.090 178.290 176.300 -0.167 0.000 1.065 49 M CA 1.699 56.920 55.300 -0.132 0.000 1.122 49 M CB -0.343 32.165 32.600 -0.154 0.000 1.365 49 M HN 0.268 nan 8.290 nan 0.000 0.411 50 E N -0.685 119.372 120.200 -0.239 0.000 2.110 50 E HA -0.239 4.112 4.350 0.001 0.000 0.193 50 E C 1.763 178.390 176.600 0.045 0.000 0.988 50 E CA 1.138 57.410 56.400 -0.214 0.000 0.804 50 E CB -0.238 29.358 29.700 -0.174 0.000 0.745 50 E HN 0.598 nan 8.360 nan 0.000 0.458 51 W N 1.799 123.033 121.300 -0.110 0.000 2.381 51 W HA -0.053 4.607 4.660 0.000 0.000 0.301 51 W C 2.299 178.883 176.519 0.109 0.000 1.205 51 W CA 1.417 58.757 57.345 -0.009 0.000 1.285 51 W CB -0.768 28.682 29.460 -0.017 0.000 1.133 51 W HN 0.009 nan 8.180 nan 0.000 0.521 52 A N 0.255 123.243 122.820 0.281 0.000 1.884 52 A HA -0.312 4.008 4.320 0.001 0.000 0.219 52 A C 2.186 179.791 177.584 0.034 0.000 1.197 52 A CA 2.698 54.894 52.037 0.266 0.000 0.637 52 A CB -1.493 17.563 19.000 0.094 0.000 0.827 52 A HN 0.357 nan 8.150 nan 0.000 0.450 53 C N -1.428 117.718 119.300 -0.255 0.000 2.435 53 C HA 0.020 4.480 4.460 0.001 0.000 0.279 53 C C 2.681 177.409 174.990 -0.436 0.000 1.321 53 C CA 0.642 59.178 59.018 -0.804 0.000 1.752 53 C CB -1.346 25.672 27.740 -1.203 0.000 1.959 53 C HN 0.447 nan 8.230 nan 0.000 0.500 54 V N 1.218 121.059 119.914 -0.121 0.000 2.332 54 V HA -0.235 3.885 4.120 0.001 0.000 0.248 54 V C 2.646 178.721 176.094 -0.032 0.000 1.055 54 V CA 1.935 64.229 62.300 -0.010 0.000 1.038 54 V CB -0.599 31.270 31.823 0.077 0.000 0.651 54 V HN 0.529 nan 8.190 nan 0.000 0.450 55 R N -0.022 120.442 120.500 -0.060 0.000 2.092 55 R HA -0.045 4.295 4.340 0.001 0.000 0.231 55 R C 2.448 178.517 176.300 -0.386 0.000 1.119 55 R CA 1.306 57.282 56.100 -0.208 0.000 0.970 55 R CB -0.600 29.524 30.300 -0.292 0.000 0.864 55 R HN 0.521 nan 8.270 nan 0.000 0.440 56 A N 1.920 124.467 122.820 -0.455 0.000 1.940 56 A HA -0.194 4.126 4.320 0.001 0.000 0.219 56 A C 2.167 179.817 177.584 0.109 0.000 1.176 56 A CA 1.854 53.724 52.037 -0.279 0.000 0.631 56 A CB -0.511 18.413 19.000 -0.126 0.000 0.814 56 A HN 0.455 nan 8.150 nan 0.000 0.446 57 M N -2.340 117.350 119.600 0.150 0.000 2.509 57 M HA 0.430 4.910 4.480 0.001 0.000 0.250 57 M C 1.858 178.307 176.300 0.248 0.000 1.132 57 M CA 0.959 56.466 55.300 0.344 0.000 1.080 57 M CB -0.154 32.674 32.600 0.380 0.000 1.408 57 M HN 0.189 nan 8.290 nan 0.000 0.484 58 A N 2.751 125.617 122.820 0.076 0.000 1.892 58 A HA -0.070 4.251 4.320 0.001 0.000 0.218 58 A C -0.103 177.468 177.584 -0.022 0.000 1.188 58 A CA 1.640 53.686 52.037 0.014 0.000 0.631 58 A CB -2.078 16.898 19.000 -0.041 0.000 0.822 58 A HN 0.564 nan 8.150 nan 0.000 0.447 59 P HA -0.090 nan 4.420 nan 0.000 0.234 59 P C -0.027 177.020 177.300 -0.423 0.000 1.167 59 P CA 0.958 63.860 63.100 -0.330 0.000 0.763 59 P CB -0.237 31.154 31.700 -0.515 0.000 0.835 60 Y N -1.142 119.162 120.300 0.007 0.000 2.531 60 Y HA 0.282 4.832 4.550 0.000 0.000 0.249 60 Y C 1.322 177.229 175.900 0.012 0.000 1.168 60 Y CA -0.568 57.539 58.100 0.012 0.000 1.226 60 Y CB -0.095 38.379 38.460 0.022 0.000 1.177 60 Y HN -0.207 nan 8.280 nan 0.000 0.527 61 L N 1.391 122.689 121.223 0.125 0.000 2.417 61 L HA 0.195 4.536 4.340 0.001 0.000 0.268 61 L C 0.319 177.216 176.870 0.045 0.000 1.158 61 L CA -0.467 54.420 54.840 0.077 0.000 0.819 61 L CB 0.611 42.702 42.059 0.053 0.000 1.112 61 L HN 0.100 nan 8.230 nan 0.000 0.458 62 E N 2.148 122.371 120.200 0.039 0.000 2.314 62 E HA 0.326 4.676 4.350 0.001 0.000 0.262 62 E C -2.236 174.374 176.600 0.017 0.000 1.093 62 E CA -2.239 54.176 56.400 0.025 0.000 0.908 62 E CB 0.113 29.828 29.700 0.025 0.000 1.091 62 E HN 0.272 nan 8.360 nan 0.000 0.425 63 P HA -0.036 nan 4.420 nan 0.000 0.261 63 P C 0.678 177.986 177.300 0.014 0.000 1.165 63 P CA 1.518 64.624 63.100 0.010 0.000 0.759 63 P CB 0.193 31.898 31.700 0.008 0.000 0.772 64 G N 1.832 110.641 108.800 0.014 0.000 2.179 64 G HA2 -0.249 3.711 3.960 0.001 0.000 0.260 64 G HA3 -0.249 3.711 3.960 0.001 0.000 0.260 64 G C -0.006 174.906 174.900 0.019 0.000 0.977 64 G CA -0.206 44.905 45.100 0.018 0.000 0.641 64 G HN 0.569 nan 8.290 nan 0.000 0.533 65 E N 0.240 120.449 120.200 0.015 0.000 2.266 65 E HA 0.566 4.917 4.350 0.001 0.000 0.277 65 E C 0.728 177.327 176.600 -0.001 0.000 1.018 65 E CA 0.043 56.449 56.400 0.010 0.000 0.840 65 E CB 1.498 31.208 29.700 0.018 0.000 1.082 65 E HN 0.420 nan 8.360 nan 0.000 0.395 66 G N 0.634 109.420 108.800 -0.024 0.000 3.176 66 G HA2 0.609 4.569 3.960 0.001 0.000 0.272 66 G HA3 0.609 4.569 3.960 0.001 0.000 0.272 66 G C -1.021 173.843 174.900 -0.060 0.000 1.349 66 G CA -0.497 44.576 45.100 -0.045 0.000 0.953 66 G HN 0.500 nan 8.290 nan 0.000 0.559 67 S N -1.503 114.149 115.700 -0.080 0.000 2.579 67 S HA 0.796 5.266 4.470 0.001 0.000 0.272 67 S C -1.363 173.166 174.600 -0.118 0.000 1.141 67 S CA -0.752 57.402 58.200 -0.076 0.000 0.843 67 S CB 1.687 64.887 63.200 0.001 0.000 1.122 67 S HN 0.644 nan 8.310 nan 0.000 0.468 68 L N 1.051 122.205 121.223 -0.114 0.000 2.371 68 L HA 0.715 5.055 4.340 0.001 0.000 0.262 68 L C 0.666 177.524 176.870 -0.020 0.000 1.006 68 L CA -1.058 53.722 54.840 -0.100 0.000 0.818 68 L CB 2.214 44.158 42.059 -0.192 0.000 1.354 68 L HN 1.038 nan 8.230 nan 0.000 0.415 69 G N -0.503 108.326 108.800 0.049 0.000 2.406 69 G HA2 0.383 4.344 3.960 0.001 0.000 0.251 69 G HA3 0.383 4.344 3.960 0.001 0.000 0.251 69 G C 0.603 175.538 174.900 0.058 0.000 1.271 69 G CA 0.307 45.482 45.100 0.124 0.000 0.859 69 G HN 0.767 nan 8.290 nan 0.000 0.540 70 T N -1.676 112.881 114.554 0.005 0.000 2.975 70 T HA 0.608 4.958 4.350 0.001 0.000 0.261 70 T C 0.594 175.315 174.700 0.034 0.000 0.984 70 T CA 0.640 62.751 62.100 0.019 0.000 0.911 70 T CB 0.543 69.410 68.868 -0.002 0.000 1.127 70 T HN 1.296 nan 8.240 nan 0.000 0.514 71 A N 0.522 123.369 122.820 0.045 0.000 2.594 71 A HA 0.811 5.132 4.320 0.001 0.000 0.295 71 A C -2.067 175.638 177.584 0.202 0.000 1.071 71 A CA -0.776 51.313 52.037 0.088 0.000 0.685 71 A CB 1.645 20.678 19.000 0.054 0.000 1.285 71 A HN 0.324 nan 8.150 nan 0.000 0.405 72 I N 0.565 121.232 120.570 0.163 0.000 2.569 72 I HA 0.663 4.833 4.170 0.001 0.000 0.290 72 I C -1.238 174.931 176.117 0.087 0.000 1.088 72 I CA -0.385 61.010 61.300 0.159 0.000 1.047 72 I CB 1.753 39.805 38.000 0.087 0.000 1.237 72 I HN 0.861 nan 8.210 nan 0.000 0.421 73 C N 8.709 128.058 119.300 0.082 0.000 2.571 73 C HA 0.871 5.332 4.460 0.001 0.000 0.343 73 C C -1.033 173.987 174.990 0.049 0.000 1.082 73 C CA -0.179 58.873 59.018 0.058 0.000 1.339 73 C CB -0.268 27.507 27.740 0.059 0.000 1.893 73 C HN 0.750 nan 8.230 nan 0.000 0.445 74 V N 3.420 123.353 119.914 0.032 0.000 3.159 74 V HA 0.906 5.027 4.120 0.001 0.000 0.308 74 V C -0.156 175.957 176.094 0.032 0.000 1.190 74 V CA -0.336 61.977 62.300 0.022 0.000 1.037 74 V CB 1.637 33.449 31.823 -0.018 0.000 1.060 74 V HN 0.812 nan 8.190 nan 0.000 0.437 75 T N -0.931 113.648 114.554 0.042 0.000 2.929 75 T HA 0.604 4.954 4.350 0.001 0.000 0.284 75 T C -0.567 174.193 174.700 0.100 0.000 1.014 75 T CA -0.258 61.885 62.100 0.072 0.000 1.051 75 T CB 1.127 70.038 68.868 0.071 0.000 1.028 75 T HN 1.070 nan 8.240 nan 0.000 0.485 76 H N 1.044 120.135 119.070 0.035 0.000 2.792 76 H HA 0.388 4.945 4.556 0.001 0.000 0.298 76 H C 0.862 176.219 175.328 0.048 0.000 1.042 76 H CA -0.661 55.412 56.048 0.042 0.000 1.300 76 H CB 0.883 30.664 29.762 0.032 0.000 1.431 76 H HN 0.935 nan 8.280 nan 0.000 0.496 77 T N 1.032 115.733 114.554 0.246 0.000 3.023 77 T HA 0.493 4.843 4.350 0.001 0.000 0.253 77 T C 0.527 175.283 174.700 0.094 0.000 1.038 77 T CA 0.147 62.323 62.100 0.127 0.000 0.962 77 T CB 0.624 69.554 68.868 0.103 0.000 1.018 77 T HN 0.419 nan 8.240 nan 0.000 0.521 78 A N 0.441 123.334 122.820 0.122 0.000 2.606 78 A HA 0.878 5.199 4.320 0.001 0.000 0.293 78 A C -0.913 176.700 177.584 0.048 0.000 1.082 78 A CA -0.728 51.352 52.037 0.071 0.000 0.685 78 A CB 1.059 20.110 19.000 0.086 0.000 1.284 78 A HN 0.670 nan 8.150 nan 0.000 0.408 79 A N 0.476 123.308 122.820 0.020 0.000 2.301 79 A HA 0.751 5.072 4.320 0.001 0.000 0.312 79 A C -0.078 177.552 177.584 0.077 0.000 1.182 79 A CA -0.247 51.799 52.037 0.015 0.000 0.826 79 A CB 0.304 19.302 19.000 -0.003 0.000 1.134 79 A HN 0.951 nan 8.150 nan 0.000 0.501 80 T N 5.048 119.680 114.554 0.130 0.000 2.815 80 T HA 0.568 4.919 4.350 0.001 0.000 0.289 80 T C -2.789 171.960 174.700 0.082 0.000 1.000 80 T CA -0.964 61.200 62.100 0.106 0.000 0.958 80 T CB 1.432 70.372 68.868 0.120 0.000 0.944 80 T HN 0.572 nan 8.240 nan 0.000 0.442 81 P HA 0.367 nan 4.420 nan 0.000 0.276 81 P C -2.779 174.497 177.300 -0.039 0.000 1.244 81 P CA -2.026 61.084 63.100 0.017 0.000 0.801 81 P CB -0.337 31.368 31.700 0.008 0.000 1.006 82 P HA -0.006 nan 4.420 nan 0.000 0.264 82 P C 1.095 178.319 177.300 -0.126 0.000 1.179 82 P CA 1.335 64.365 63.100 -0.116 0.000 0.763 82 P CB -0.254 31.393 31.700 -0.089 0.000 0.806 83 G N 1.058 109.749 108.800 -0.182 0.000 2.254 83 G HA2 -0.198 3.762 3.960 0.001 0.000 0.225 83 G HA3 -0.198 3.762 3.960 0.001 0.000 0.225 83 G C -0.019 174.786 174.900 -0.158 0.000 1.003 83 G CA -0.303 44.702 45.100 -0.157 0.000 0.622 83 G HN 0.472 nan 8.290 nan 0.000 0.507 84 L N 1.703 122.829 121.223 -0.162 0.000 2.439 84 L HA 0.494 4.835 4.340 0.001 0.000 0.261 84 L C 0.574 177.318 176.870 -0.210 0.000 1.153 84 L CA -0.256 54.497 54.840 -0.145 0.000 0.808 84 L CB 1.080 43.078 42.059 -0.103 0.000 1.126 84 L HN 0.105 nan 8.230 nan 0.000 0.460 85 T N 1.809 116.260 114.554 -0.170 0.000 2.727 85 T HA 0.260 4.610 4.350 0.001 0.000 0.298 85 T C -0.014 174.565 174.700 -0.201 0.000 0.942 85 T CA -0.420 61.563 62.100 -0.195 0.000 0.997 85 T CB 0.866 69.650 68.868 -0.141 0.000 0.917 85 T HN 0.175 nan 8.240 nan 0.000 0.487 86 V N 4.864 124.635 119.914 -0.239 0.000 2.432 86 V HA 0.238 4.359 4.120 0.001 0.000 0.271 86 V C 0.705 176.641 176.094 -0.263 0.000 1.046 86 V CA -0.321 61.839 62.300 -0.233 0.000 0.945 86 V CB 1.010 32.711 31.823 -0.204 0.000 0.992 86 V HN 0.901 nan 8.190 nan 0.000 0.471 87 T N 5.299 119.593 114.554 -0.433 0.000 2.756 87 T HA 0.449 4.799 4.350 0.001 0.000 0.290 87 T C -0.190 174.315 174.700 -0.325 0.000 0.985 87 T CA -0.266 61.587 62.100 -0.411 0.000 0.955 87 T CB 1.240 69.773 68.868 -0.560 0.000 0.930 87 T HN 0.338 nan 8.240 nan 0.000 0.451 88 V N 4.330 124.107 119.914 -0.229 0.000 2.439 88 V HA 0.411 4.531 4.120 0.001 0.000 0.282 88 V C 0.514 176.529 176.094 -0.132 0.000 1.039 88 V CA -0.571 61.636 62.300 -0.154 0.000 0.913 88 V CB 1.663 33.390 31.823 -0.161 0.000 0.983 88 V HN 0.906 nan 8.190 nan 0.000 0.460 89 T N 4.371 118.891 114.554 -0.056 0.000 2.794 89 T HA 0.696 5.046 4.350 0.001 0.000 0.280 89 T C -0.075 174.653 174.700 0.048 0.000 0.987 89 T CA -0.303 61.788 62.100 -0.015 0.000 0.993 89 T CB 1.497 70.384 68.868 0.032 0.000 0.939 89 T HN 0.888 nan 8.240 nan 0.000 0.449 90 A N 3.046 125.929 122.820 0.105 0.000 2.319 90 A HA 0.659 4.980 4.320 0.001 0.000 0.310 90 A C -0.329 177.486 177.584 0.386 0.000 1.152 90 A CA -0.755 51.420 52.037 0.231 0.000 0.783 90 A CB 0.807 19.888 19.000 0.135 0.000 1.184 90 A HN 0.832 nan 8.150 nan 0.000 0.474 91 E N 3.024 123.457 120.200 0.389 0.000 2.176 91 E HA 0.462 4.812 4.350 0.001 0.000 0.267 91 E C -1.342 175.394 176.600 0.226 0.000 0.893 91 E CA -0.771 55.809 56.400 0.299 0.000 0.761 91 E CB 1.209 31.006 29.700 0.162 0.000 1.133 91 E HN 0.602 nan 8.360 nan 0.000 0.409 92 L N 5.177 126.383 121.223 -0.028 0.000 2.462 92 L HA 0.145 4.485 4.340 0.001 0.000 0.272 92 L C 0.867 177.571 176.870 -0.277 0.000 1.166 92 L CA 0.496 55.028 54.840 -0.512 0.000 0.880 92 L CB 0.437 42.025 42.059 -0.786 0.000 1.142 92 L HN 0.659 nan 8.230 nan 0.000 0.473 93 R N 1.782 122.118 120.500 -0.273 0.000 2.191 93 R HA 0.301 4.642 4.340 0.001 0.000 0.196 93 R C -0.161 176.040 176.300 -0.166 0.000 0.991 93 R CA 0.773 56.783 56.100 -0.150 0.000 1.075 93 R CB 0.167 30.425 30.300 -0.071 0.000 1.040 93 R HN 0.786 nan 8.270 nan 0.000 0.526 94 S N -0.689 114.879 115.700 -0.220 0.000 2.556 94 S HA 0.583 5.053 4.470 0.001 0.000 0.271 94 S C -0.767 173.699 174.600 -0.224 0.000 1.135 94 S CA -0.828 57.264 58.200 -0.179 0.000 0.858 94 S CB 2.768 65.899 63.200 -0.116 0.000 1.114 94 S HN -0.153 nan 8.310 nan 0.000 0.468 95 V N 0.573 120.382 119.914 -0.176 0.000 2.462 95 V HA 0.815 4.935 4.120 0.001 0.000 0.288 95 V C -0.187 175.844 176.094 -0.104 0.000 1.020 95 V CA -0.155 62.051 62.300 -0.157 0.000 0.857 95 V CB 0.848 32.568 31.823 -0.172 0.000 1.013 95 V HN 1.189 nan 8.190 nan 0.000 0.431 96 E N 2.562 122.713 120.200 -0.081 0.000 2.182 96 E HA 0.734 5.085 4.350 0.001 0.000 0.258 96 E C 0.672 177.245 176.600 -0.045 0.000 0.879 96 E CA 0.265 56.630 56.400 -0.057 0.000 0.754 96 E CB 1.374 31.046 29.700 -0.046 0.000 1.162 96 E HN 1.942 nan 8.360 nan 0.000 0.419 97 G N 0.864 109.640 108.800 -0.040 0.000 2.554 97 G HA2 -0.029 3.932 3.960 0.001 0.000 0.253 97 G HA3 -0.029 3.932 3.960 0.001 0.000 0.253 97 G C 1.405 176.288 174.900 -0.029 0.000 1.172 97 G CA 1.653 46.736 45.100 -0.028 0.000 0.950 97 G HN 1.733 nan 8.290 nan 0.000 0.557 98 R N 0.251 120.739 120.500 -0.020 0.000 2.280 98 R HA 0.732 5.073 4.340 0.001 0.000 0.195 98 R C 1.690 177.978 176.300 -0.019 0.000 0.935 98 R CA 2.332 58.423 56.100 -0.014 0.000 1.033 98 R CB -0.843 29.455 30.300 -0.003 0.000 0.964 98 R HN 2.053 nan 8.270 nan 0.000 0.489 99 R N 0.757 121.239 120.500 -0.031 0.000 2.254 99 R HA 0.703 5.044 4.340 0.001 0.000 0.318 99 R C -0.723 175.535 176.300 -0.071 0.000 1.031 99 R CA -0.423 55.654 56.100 -0.038 0.000 0.905 99 R CB -0.048 30.231 30.300 -0.035 0.000 1.050 99 R HN 0.280 nan 8.270 nan 0.000 0.456 100 L N 0.953 122.135 121.223 -0.068 0.000 2.346 100 L HA 0.695 5.035 4.340 0.001 0.000 0.274 100 L C 0.419 177.190 176.870 -0.165 0.000 1.007 100 L CA -0.648 54.087 54.840 -0.174 0.000 0.818 100 L CB 2.409 44.365 42.059 -0.171 0.000 1.284 100 L HN 0.658 nan 8.230 nan 0.000 0.424 101 S N 1.490 117.018 115.700 -0.288 0.000 2.561 101 S HA 0.726 5.196 4.470 0.001 0.000 0.303 101 S C -1.820 172.648 174.600 -0.220 0.000 1.110 101 S CA -0.442 57.676 58.200 -0.138 0.000 1.034 101 S CB 0.490 63.639 63.200 -0.084 0.000 1.010 101 S HN 0.406 nan 8.310 nan 0.000 0.482 102 W N 3.180 124.486 121.300 0.010 0.000 2.632 102 W HA 0.583 5.244 4.660 0.000 0.000 0.328 102 W C 0.130 176.687 176.519 0.064 0.000 1.044 102 W CA -0.965 56.411 57.345 0.051 0.000 1.225 102 W CB 0.992 30.513 29.460 0.101 0.000 1.396 102 W HN 0.635 nan 8.180 nan 0.000 0.499 103 R N 2.512 123.171 120.500 0.265 0.000 2.265 103 R HA 0.547 4.887 4.340 0.001 0.000 0.314 103 R C -0.934 175.498 176.300 0.221 0.000 1.053 103 R CA -0.322 55.894 56.100 0.193 0.000 0.931 103 R CB 0.484 30.858 30.300 0.125 0.000 1.024 103 R HN 0.423 nan 8.270 nan 0.000 0.457 104 V N 1.858 121.873 119.914 0.168 0.000 2.628 104 V HA 0.867 4.987 4.120 0.001 0.000 0.306 104 V C -0.621 175.517 176.094 0.073 0.000 1.045 104 V CA -0.450 61.920 62.300 0.117 0.000 0.905 104 V CB 1.667 33.543 31.823 0.089 0.000 0.997 104 V HN 0.950 nan 8.190 nan 0.000 0.436 105 S N 2.146 117.878 115.700 0.052 0.000 2.607 105 S HA 0.987 5.458 4.470 0.001 0.000 0.273 105 S C -0.594 174.020 174.600 0.024 0.000 1.148 105 S CA -0.299 57.928 58.200 0.045 0.000 0.833 105 S CB 1.814 65.052 63.200 0.065 0.000 1.130 105 S HN 2.372 nan 8.310 nan 0.000 0.470 106 A N 1.708 124.548 122.820 0.033 0.000 2.455 106 A HA 0.836 5.156 4.320 0.001 0.000 0.300 106 A C -0.779 176.847 177.584 0.069 0.000 1.040 106 A CA -0.747 51.291 52.037 0.001 0.000 0.697 106 A CB 1.135 20.134 19.000 -0.002 0.000 1.265 106 A HN 1.291 nan 8.150 nan 0.000 0.407 107 H N 0.473 119.550 119.070 0.013 0.000 2.865 107 H HA 0.596 5.153 4.556 0.001 0.000 0.372 107 H C -1.481 173.847 175.328 -0.000 0.000 1.173 107 H CA -0.341 55.717 56.048 0.016 0.000 1.147 107 H CB 2.261 32.027 29.762 0.006 0.000 1.805 107 H HN 0.536 nan 8.280 nan 0.000 0.553 108 D N 0.547 121.024 120.400 0.128 0.000 2.463 108 D HA 0.174 4.814 4.640 0.001 0.000 0.224 108 D C 1.430 177.794 176.300 0.105 0.000 1.174 108 D CA 0.132 54.150 54.000 0.031 0.000 0.829 108 D CB -0.009 40.802 40.800 0.018 0.000 0.993 108 D HN 1.031 nan 8.370 nan 0.000 0.497 109 G N -0.634 108.378 108.800 0.353 0.000 2.267 109 G HA2 -0.357 3.603 3.960 0.001 0.000 0.257 109 G HA3 -0.357 3.603 3.960 0.001 0.000 0.257 109 G C 0.908 175.858 174.900 0.084 0.000 0.998 109 G CA 0.522 45.749 45.100 0.211 0.000 0.620 109 G HN 0.378 nan 8.290 nan 0.000 0.529 110 V N -0.366 119.594 119.914 0.077 0.000 2.854 110 V HA 0.327 4.447 4.120 0.001 0.000 0.236 110 V C 0.588 176.701 176.094 0.033 0.000 1.157 110 V CA 1.460 63.781 62.300 0.034 0.000 1.187 110 V CB 0.363 32.201 31.823 0.026 0.000 0.949 110 V HN 0.318 nan 8.190 nan 0.000 0.488 111 D N 0.135 120.574 120.400 0.064 0.000 2.671 111 D HA 0.340 4.980 4.640 0.001 0.000 0.232 111 D C -0.768 175.596 176.300 0.107 0.000 1.114 111 D CA -0.513 53.525 54.000 0.062 0.000 0.858 111 D CB 1.694 42.532 40.800 0.063 0.000 1.544 111 D HN 0.090 nan 8.370 nan 0.000 0.471 112 E N 1.279 121.535 120.200 0.092 0.000 2.480 112 E HA 0.044 4.394 4.350 0.001 0.000 0.258 112 E C 1.077 177.753 176.600 0.128 0.000 0.984 112 E CA 0.225 56.698 56.400 0.122 0.000 0.930 112 E CB 0.890 30.640 29.700 0.084 0.000 0.936 112 E HN 0.503 nan 8.360 nan 0.000 0.466 113 I N -0.645 120.017 120.570 0.153 0.000 4.187 113 I HA 0.400 4.570 4.170 0.001 0.000 0.326 113 I C 0.823 177.060 176.117 0.201 0.000 1.302 113 I CA -0.054 61.371 61.300 0.208 0.000 1.196 113 I CB 0.831 38.982 38.000 0.251 0.000 1.095 113 I HN 0.395 nan 8.210 nan 0.000 0.411 114 G N 0.763 109.629 108.800 0.109 0.000 2.316 114 G HA2 0.466 4.427 3.960 0.001 0.000 0.296 114 G HA3 0.466 4.427 3.960 0.001 0.000 0.296 114 G C -1.416 173.508 174.900 0.040 0.000 1.399 114 G CA 0.051 45.190 45.100 0.064 0.000 0.833 114 G HN 0.509 nan 8.290 nan 0.000 0.565 115 S N -1.363 114.358 115.700 0.036 0.000 2.588 115 S HA 1.027 5.497 4.470 0.001 0.000 0.269 115 S C 0.064 174.690 174.600 0.043 0.000 1.157 115 S CA 0.557 58.782 58.200 0.042 0.000 0.824 115 S CB 1.637 64.869 63.200 0.053 0.000 1.126 115 S HN 2.806 nan 8.310 nan 0.000 0.464 116 G N 0.509 109.343 108.800 0.056 0.000 2.455 116 G HA2 0.527 4.487 3.960 0.001 0.000 0.223 116 G HA3 0.527 4.487 3.960 0.001 0.000 0.223 116 G C -0.735 174.220 174.900 0.092 0.000 1.226 116 G CA 0.240 45.378 45.100 0.064 0.000 0.948 116 G HN 1.972 nan 8.290 nan 0.000 0.478 117 T N -2.610 112.008 114.554 0.107 0.000 2.900 117 T HA 0.750 5.101 4.350 0.001 0.000 0.295 117 T C -1.116 173.714 174.700 0.217 0.000 1.044 117 T CA -0.483 61.708 62.100 0.151 0.000 0.995 117 T CB 2.212 71.147 68.868 0.112 0.000 1.072 117 T HN 1.025 nan 8.240 nan 0.000 0.473 118 H N 0.846 120.004 119.070 0.146 0.000 2.679 118 H HA 0.451 5.007 4.556 0.001 0.000 0.360 118 H C -1.225 174.239 175.328 0.225 0.000 1.105 118 H CA -0.665 55.469 56.048 0.143 0.000 1.196 118 H CB 1.898 31.724 29.762 0.107 0.000 1.636 118 H HN 0.782 nan 8.280 nan 0.000 0.531 119 E N 4.266 124.310 120.200 -0.260 0.000 2.212 119 E HA 0.440 4.790 4.350 0.001 0.000 0.268 119 E C -0.593 175.790 176.600 -0.361 0.000 0.902 119 E CA -0.988 55.297 56.400 -0.191 0.000 0.779 119 E CB 2.803 32.466 29.700 -0.062 0.000 1.172 119 E HN 0.480 nan 8.360 nan 0.000 0.409 120 R N 0.602 121.018 120.500 -0.139 0.000 2.837 120 R HA 0.729 5.069 4.340 0.001 0.000 0.271 120 R C -1.182 175.107 176.300 -0.018 0.000 0.993 120 R CA -0.987 55.065 56.100 -0.079 0.000 0.931 120 R CB 2.143 32.453 30.300 0.018 0.000 1.206 120 R HN 0.517 nan 8.270 nan 0.000 0.474 121 A N 1.670 124.476 122.820 -0.022 0.000 2.331 121 A HA 0.506 4.826 4.320 0.001 0.000 0.320 121 A C -0.361 177.209 177.584 -0.024 0.000 1.138 121 A CA -0.676 51.350 52.037 -0.018 0.000 0.790 121 A CB 1.283 20.272 19.000 -0.019 0.000 1.206 121 A HN 0.398 nan 8.150 nan 0.000 0.470 122 V N 3.699 123.608 119.914 -0.008 0.000 2.637 122 V HA 0.297 4.417 4.120 0.001 0.000 0.296 122 V C 0.325 176.404 176.094 -0.025 0.000 1.046 122 V CA 0.365 62.660 62.300 -0.009 0.000 1.066 122 V CB 0.333 32.162 31.823 0.010 0.000 0.968 122 V HN 0.725 nan 8.190 nan 0.000 0.483 123 I N 0.107 120.648 120.570 -0.048 0.000 2.785 123 I HA 0.736 4.907 4.170 0.001 0.000 0.302 123 I C 0.187 176.302 176.117 -0.003 0.000 1.069 123 I CA -0.982 60.292 61.300 -0.042 0.000 1.045 123 I CB 1.685 39.585 38.000 -0.167 0.000 1.236 123 I HN 0.673 nan 8.210 nan 0.000 0.429 124 H N 4.405 123.501 119.070 0.043 0.000 2.934 124 H HA 0.477 5.034 4.556 0.001 0.000 0.273 124 H C 0.604 175.987 175.328 0.093 0.000 1.121 124 H CA -0.433 55.649 56.048 0.056 0.000 1.451 124 H CB 0.771 nan 29.762 nan 0.000 1.469 124 H HN 0.814 nan 8.280 nan 0.000 0.476 125 L N 1.784 123.048 121.223 0.069 0.000 2.012 125 L HA -0.210 4.131 4.340 0.001 0.000 0.210 125 L C 2.415 179.370 176.870 0.142 0.000 1.073 125 L CA 1.955 56.856 54.840 0.101 0.000 0.748 125 L CB -0.230 41.862 42.059 0.054 0.000 0.891 125 L HN 0.738 nan 8.230 nan 0.000 0.431 126 E N -0.166 120.089 120.200 0.092 0.000 2.077 126 E HA -0.244 4.106 4.350 0.001 0.000 0.193 126 E C 2.054 178.699 176.600 0.074 0.000 0.989 126 E CA 1.163 57.606 56.400 0.073 0.000 0.800 126 E CB -0.108 29.619 29.700 0.046 0.000 0.746 126 E HN 0.285 nan 8.360 nan 0.000 0.452 127 K N 0.100 120.550 120.400 0.083 0.000 2.002 127 K HA -0.176 4.144 4.320 0.001 0.000 0.209 127 K C 1.964 178.614 176.600 0.084 0.000 1.048 127 K CA 1.352 57.682 56.287 0.071 0.000 0.930 127 K CB -0.317 32.228 32.500 0.074 0.000 0.714 127 K HN 0.124 nan 8.250 nan 0.000 0.438 128 F N 2.049 122.002 119.950 0.006 0.000 2.095 128 F HA -0.264 4.263 4.527 0.000 0.000 0.298 128 F C 1.787 177.590 175.800 0.005 0.000 1.104 128 F CA 1.799 59.803 58.000 0.007 0.000 1.232 128 F CB -0.355 38.650 39.000 0.009 0.000 0.987 128 F HN 0.154 nan 8.300 nan 0.000 0.475 129 N N 0.880 119.642 118.700 0.102 0.000 2.149 129 N HA -0.177 4.563 4.740 0.001 0.000 0.188 129 N C 2.020 177.468 175.510 -0.103 0.000 1.019 129 N CA 1.406 54.449 53.050 -0.012 0.000 0.857 129 N CB -0.824 37.721 38.487 0.098 0.000 0.997 129 N HN 0.468 nan 8.380 nan 0.000 0.426 130 A N 1.752 124.533 122.820 -0.065 0.000 1.858 130 A HA -0.160 4.160 4.320 0.001 0.000 0.216 130 A C 2.194 179.711 177.584 -0.112 0.000 1.190 130 A CA 1.317 53.315 52.037 -0.066 0.000 0.617 130 A CB -0.472 18.508 19.000 -0.032 0.000 0.827 130 A HN 0.181 nan 8.150 nan 0.000 0.443 131 K N -0.531 119.776 120.400 -0.156 0.000 2.034 131 K HA -0.163 4.157 4.320 0.001 0.000 0.214 131 K C 1.963 178.411 176.600 -0.254 0.000 1.051 131 K CA 1.844 58.012 56.287 -0.197 0.000 0.931 131 K CB -0.526 31.830 32.500 -0.240 0.000 0.715 131 K HN 0.324 nan 8.250 nan 0.000 0.446 132 V N 1.331 121.008 119.914 -0.395 0.000 2.343 132 V HA -0.236 3.884 4.120 0.001 0.000 0.247 132 V C 2.330 178.326 176.094 -0.164 0.000 1.051 132 V CA 1.520 63.626 62.300 -0.324 0.000 1.036 132 V CB -0.451 31.135 31.823 -0.395 0.000 0.654 132 V HN 0.259 nan 8.190 nan 0.000 0.451 133 R N 0.909 121.331 120.500 -0.130 0.000 2.103 133 R HA -0.217 4.124 4.340 0.001 0.000 0.242 133 R C 2.367 178.628 176.300 -0.065 0.000 1.142 133 R CA 2.006 58.061 56.100 -0.076 0.000 0.960 133 R CB -1.101 29.165 30.300 -0.056 0.000 0.858 133 R HN 0.883 nan 8.270 nan 0.000 0.439 134 Q N 0.954 120.709 119.800 -0.075 0.000 2.291 134 Q HA -0.139 4.201 4.340 0.001 0.000 0.205 134 Q C 1.212 177.180 176.000 -0.052 0.000 0.970 134 Q CA 1.704 57.473 55.803 -0.057 0.000 0.876 134 Q CB -0.207 28.499 28.738 -0.054 0.000 0.935 134 Q HN 0.445 nan 8.270 nan 0.000 0.455 135 K N 0.248 120.610 120.400 -0.064 0.000 2.374 135 K HA 0.180 4.501 4.320 0.001 0.000 0.196 135 K C -0.274 176.302 176.600 -0.039 0.000 1.023 135 K CA -0.028 56.230 56.287 -0.048 0.000 1.103 135 K CB 0.390 32.860 32.500 -0.050 0.000 0.848 135 K HN -0.133 nan 8.250 nan 0.000 0.528 136 T N 4.890 119.419 114.554 -0.042 0.000 2.853 136 T HA 0.128 4.478 4.350 0.001 0.000 0.298 136 T C -1.750 172.938 174.700 -0.021 0.000 0.978 136 T CA -1.051 61.032 62.100 -0.030 0.000 1.152 136 T CB 0.733 69.584 68.868 -0.030 0.000 0.914 136 T HN 0.309 nan 8.240 nan 0.000 0.539 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 137 P CB 0.000 31.696 31.700 -0.007 0.000 0.726