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 3c0v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKEFNTQTE LSVRLEALWA VLSKDFITVV PKVLPHIVKD VQLIEGDGGV DATA SEQUENCE GTILIFNFLP EVSPSYQREE ITEFDESSHE IGLQVIEGGY LSQGLSYYKT DATA SEQUENCE TFKLSEIEED KTLVNVKISY DHDSDIEEKV TPTKTSQSTL MYLRRLERYL DATA SEQUENCE S 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 0.000 176.167 176.300 -0.221 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 V N 4.529 124.266 119.914 -0.296 0.000 2.540 2 V HA 0.181 4.301 4.120 -0.000 0.000 0.297 2 V C 0.061 175.937 176.094 -0.364 0.000 1.024 2 V CA 0.444 62.496 62.300 -0.413 0.000 1.105 2 V CB 0.437 31.906 31.823 -0.590 0.000 0.938 2 V HN 0.700 nan 8.190 nan 0.000 0.482 3 K N 3.815 123.902 120.400 -0.522 0.000 2.238 3 K HA 0.681 5.001 4.320 -0.000 0.000 0.239 3 K C -0.604 175.795 176.600 -0.336 0.000 0.987 3 K CA -0.837 55.170 56.287 -0.466 0.000 0.857 3 K CB 2.121 34.220 32.500 -0.668 0.000 1.154 3 K HN 0.652 nan 8.250 nan 0.000 0.439 4 E N 0.679 120.855 120.200 -0.041 0.000 2.244 4 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 4 E C -1.697 175.109 176.600 0.342 0.000 0.914 4 E CA -0.738 55.747 56.400 0.142 0.000 0.794 4 E CB 1.733 31.459 29.700 0.044 0.000 1.210 4 E HN 0.309 nan 8.360 nan 0.000 0.414 5 F N 2.618 122.665 119.950 0.161 0.000 2.536 5 F HA 0.415 4.941 4.527 -0.001 0.000 0.322 5 F C -1.020 174.784 175.800 0.006 0.000 1.144 5 F CA -0.606 57.437 58.000 0.071 0.000 0.924 5 F CB 1.049 40.046 39.000 -0.005 0.000 1.181 5 F HN 0.291 nan 8.300 nan 0.000 0.438 6 N N 3.899 122.479 118.700 -0.200 0.000 2.314 6 N HA 0.449 5.189 4.740 -0.000 0.000 0.304 6 N C -1.065 174.359 175.510 -0.143 0.000 1.073 6 N CA -0.300 52.703 53.050 -0.078 0.000 0.822 6 N CB 2.357 40.793 38.487 -0.084 0.000 1.280 6 N HN 0.657 nan 8.380 nan 0.000 0.489 7 T N -0.146 114.422 114.554 0.024 0.000 2.754 7 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 7 T C -1.860 172.870 174.700 0.050 0.000 1.205 7 T CA -0.515 61.608 62.100 0.040 0.000 1.009 7 T CB 1.673 70.648 68.868 0.178 0.000 1.368 7 T HN 0.649 nan 8.240 nan 0.000 0.509 8 Q N 0.018 119.850 119.800 0.053 0.000 2.575 8 Q HA 0.701 5.041 4.340 -0.000 0.000 0.290 8 Q C -1.707 174.330 176.000 0.061 0.000 0.963 8 Q CA -0.960 54.877 55.803 0.057 0.000 0.783 8 Q CB 1.948 30.707 28.738 0.035 0.000 1.467 8 Q HN 0.599 nan 8.270 nan 0.000 0.402 9 T N -0.185 114.409 114.554 0.065 0.000 2.982 9 T HA 0.260 4.610 4.350 -0.000 0.000 0.321 9 T C -1.912 172.816 174.700 0.047 0.000 1.229 9 T CA -0.491 61.642 62.100 0.056 0.000 1.044 9 T CB 1.963 70.871 68.868 0.067 0.000 1.184 9 T HN 0.647 nan 8.240 nan 0.000 0.477 10 E N 4.546 124.767 120.200 0.035 0.000 2.115 10 E HA 0.527 4.877 4.350 -0.000 0.000 0.282 10 E C -0.836 175.779 176.600 0.024 0.000 0.987 10 E CA -0.531 55.885 56.400 0.027 0.000 0.797 10 E CB 0.579 30.291 29.700 0.019 0.000 1.086 10 E HN 0.516 nan 8.360 nan 0.000 0.397 11 L N 3.269 124.505 121.223 0.022 0.000 2.325 11 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 11 L C 0.234 177.111 176.870 0.012 0.000 1.023 11 L CA -0.915 53.935 54.840 0.017 0.000 0.811 11 L CB 1.904 43.971 42.059 0.014 0.000 1.249 11 L HN 0.550 nan 8.230 nan 0.000 0.431 12 S N 1.886 117.593 115.700 0.011 0.000 4.120 12 S HA 0.448 4.918 4.470 -0.000 0.000 0.196 12 S C -0.252 174.352 174.600 0.006 0.000 1.447 12 S CA -0.680 57.524 58.200 0.007 0.000 0.939 12 S CB -0.578 62.626 63.200 0.007 0.000 1.496 12 S HN 0.432 nan 8.310 nan 0.000 0.460 13 V N -1.035 118.882 119.914 0.006 0.000 3.049 13 V HA 0.677 4.796 4.120 -0.000 0.000 0.309 13 V C -0.333 175.763 176.094 0.003 0.000 1.148 13 V CA -1.672 60.631 62.300 0.006 0.000 0.990 13 V CB 1.777 33.606 31.823 0.011 0.000 1.039 13 V HN 0.712 nan 8.190 nan 0.000 0.430 14 R N 2.601 123.102 120.500 0.003 0.000 2.490 14 R HA 0.440 4.780 4.340 -0.000 0.000 0.280 14 R C 0.801 177.097 176.300 -0.007 0.000 1.077 14 R CA -0.293 55.805 56.100 -0.003 0.000 1.065 14 R CB 1.399 31.699 30.300 0.000 0.000 1.003 14 R HN 0.950 nan 8.270 nan 0.000 0.470 15 L N 1.119 122.321 121.223 -0.036 0.000 2.012 15 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 15 L C 1.935 178.777 176.870 -0.047 0.000 1.073 15 L CA 1.698 56.490 54.840 -0.079 0.000 0.748 15 L CB -0.109 41.840 42.059 -0.183 0.000 0.891 15 L HN 0.673 nan 8.230 nan 0.000 0.431 16 E N 0.178 120.365 120.200 -0.021 0.000 2.110 16 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 16 E C 2.185 178.856 176.600 0.118 0.000 0.988 16 E CA 1.326 57.769 56.400 0.071 0.000 0.804 16 E CB -0.385 29.360 29.700 0.075 0.000 0.745 16 E HN 0.667 nan 8.360 nan 0.000 0.458 17 A N 0.941 123.803 122.820 0.069 0.000 1.898 17 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 17 A C 2.236 179.862 177.584 0.070 0.000 1.181 17 A CA 1.156 53.231 52.037 0.063 0.000 0.620 17 A CB -0.513 18.510 19.000 0.039 0.000 0.819 17 A HN 0.247 nan 8.150 nan 0.000 0.442 18 L N -0.974 120.291 121.223 0.070 0.000 2.056 18 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 18 L C 2.253 179.185 176.870 0.104 0.000 1.078 18 L CA 1.918 56.795 54.840 0.062 0.000 0.749 18 L CB -0.645 41.441 42.059 0.045 0.000 0.901 18 L HN 0.702 nan 8.230 nan 0.000 0.433 19 W N 0.226 121.503 121.300 -0.038 0.000 2.388 19 W HA -0.212 4.448 4.660 0.000 0.000 0.294 19 W C 2.096 178.644 176.519 0.048 0.000 1.212 19 W CA 1.521 58.864 57.345 -0.003 0.000 1.271 19 W CB -0.106 29.356 29.460 0.004 0.000 1.126 19 W HN 0.350 nan 8.180 nan 0.000 0.535 20 A N 1.127 123.946 122.820 -0.002 0.000 1.851 20 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 20 A C 2.122 179.628 177.584 -0.130 0.000 1.195 20 A CA 3.313 55.294 52.037 -0.094 0.000 0.622 20 A CB -1.445 17.567 19.000 0.019 0.000 0.831 20 A HN 0.336 nan 8.150 nan 0.000 0.444 21 V N -2.030 117.854 119.914 -0.050 0.000 2.358 21 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 21 V C 2.387 178.459 176.094 -0.037 0.000 1.047 21 V CA 1.953 64.235 62.300 -0.030 0.000 1.035 21 V CB -1.156 30.683 31.823 0.025 0.000 0.658 21 V HN 0.376 nan 8.190 nan 0.000 0.452 22 L N 2.016 123.181 121.223 -0.097 0.000 2.056 22 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 22 L C 2.618 179.440 176.870 -0.081 0.000 1.078 22 L CA 2.507 57.279 54.840 -0.112 0.000 0.749 22 L CB -0.466 41.477 42.059 -0.193 0.000 0.901 22 L HN 0.626 nan 8.230 nan 0.000 0.433 23 S N -2.742 112.740 115.700 -0.364 0.000 2.503 23 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 23 S C 1.692 176.344 174.600 0.087 0.000 1.003 23 S CA 0.227 58.193 58.200 -0.391 0.000 0.910 23 S CB 0.061 62.302 63.200 -1.599 0.000 0.790 23 S HN 0.495 nan 8.310 nan 0.000 0.514 24 K N -0.177 120.166 120.400 -0.095 0.000 2.550 24 K HA 0.244 4.564 4.320 -0.000 0.000 0.205 24 K C -0.108 176.191 176.600 -0.502 0.000 1.429 24 K CA 0.443 56.593 56.287 -0.227 0.000 0.997 24 K CB 0.581 32.991 32.500 -0.151 0.000 1.328 24 K HN 0.097 nan 8.250 nan 0.000 0.546 25 D N 0.589 120.784 120.400 -0.341 0.000 2.402 25 D HA 0.049 4.689 4.640 -0.000 0.000 0.216 25 D C 0.969 177.111 176.300 -0.262 0.000 1.128 25 D CA -0.091 53.730 54.000 -0.297 0.000 0.833 25 D CB 0.112 40.842 40.800 -0.116 0.000 0.971 25 D HN 0.135 nan 8.370 nan 0.000 0.503 26 F N -0.201 119.742 119.950 -0.011 0.000 2.269 26 F HA -0.081 4.445 4.527 -0.001 0.000 0.301 26 F C 1.766 177.567 175.800 0.002 0.000 1.082 26 F CA 0.376 58.392 58.000 0.027 0.000 1.360 26 F CB -0.777 38.271 39.000 0.079 0.000 1.041 26 F HN -0.108 nan 8.300 nan 0.000 0.512 27 I N 1.005 121.510 120.570 -0.108 0.000 2.208 27 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 27 I C 2.222 178.327 176.117 -0.021 0.000 1.097 27 I CA 1.755 63.051 61.300 -0.007 0.000 1.363 27 I CB -1.687 36.236 38.000 -0.128 0.000 1.051 27 I HN 0.293 nan 8.210 nan 0.000 0.413 28 T N 0.260 114.779 114.554 -0.059 0.000 2.939 28 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 28 T C 2.098 176.776 174.700 -0.036 0.000 1.041 28 T CA 0.633 62.708 62.100 -0.042 0.000 1.142 28 T CB 0.030 68.869 68.868 -0.048 0.000 0.874 28 T HN 0.059 nan 8.240 nan 0.000 0.452 29 V N 1.389 121.272 119.914 -0.051 0.000 2.488 29 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 29 V C 2.606 178.664 176.094 -0.061 0.000 1.046 29 V CA 0.915 63.123 62.300 -0.153 0.000 1.053 29 V CB -0.519 31.177 31.823 -0.212 0.000 0.679 29 V HN 0.270 nan 8.190 nan 0.000 0.458 30 V N 0.638 120.603 119.914 0.085 0.000 2.255 30 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 30 V C 0.096 176.237 176.094 0.079 0.000 1.051 30 V CA 2.670 65.050 62.300 0.133 0.000 1.018 30 V CB -1.767 30.177 31.823 0.202 0.000 0.641 30 V HN 0.513 nan 8.190 nan 0.000 0.445 31 P HA -0.124 nan 4.420 nan 0.000 0.218 31 P C 1.544 178.847 177.300 0.005 0.000 1.149 31 P CA 1.167 64.290 63.100 0.038 0.000 0.817 31 P CB 0.021 31.734 31.700 0.021 0.000 0.785 32 K N 0.344 120.733 120.400 -0.018 0.000 2.097 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 32 K C 1.640 178.230 176.600 -0.016 0.000 1.050 32 K CA 1.427 57.700 56.287 -0.024 0.000 0.938 32 K CB -0.987 31.489 32.500 -0.041 0.000 0.718 32 K HN 0.094 nan 8.250 nan 0.000 0.442 33 V N -2.022 117.871 119.914 -0.034 0.000 3.471 33 V HA 0.277 4.397 4.120 -0.000 0.000 0.258 33 V C 0.724 176.868 176.094 0.084 0.000 1.192 33 V CA 0.311 62.621 62.300 0.017 0.000 1.116 33 V CB -0.207 31.603 31.823 -0.021 0.000 0.792 33 V HN 0.056 nan 8.190 nan 0.000 0.459 34 L N 2.097 123.367 121.223 0.079 0.000 2.935 34 L HA 0.418 4.758 4.340 -0.000 0.000 0.243 34 L C -1.537 175.355 176.870 0.037 0.000 1.313 34 L CA -1.129 53.760 54.840 0.082 0.000 0.969 34 L CB 0.981 43.090 42.059 0.083 0.000 1.320 34 L HN 0.124 nan 8.230 nan 0.000 0.511 35 P HA -0.141 nan 4.420 nan 0.000 0.230 35 P C 0.815 177.918 177.300 -0.329 0.000 1.158 35 P CA 1.207 64.204 63.100 -0.172 0.000 0.769 35 P CB 0.157 31.714 31.700 -0.238 0.000 0.807 36 H N -1.510 117.586 119.070 0.044 0.000 2.549 36 H HA 0.325 4.880 4.556 -0.000 0.000 0.279 36 H C 1.627 176.973 175.328 0.030 0.000 1.018 36 H CA 0.200 56.268 56.048 0.034 0.000 1.175 36 H CB 0.631 30.406 29.762 0.021 0.000 1.485 36 H HN 0.249 nan 8.280 nan 0.000 0.543 37 I N -0.681 119.945 120.570 0.094 0.000 3.878 37 I HA 0.034 4.204 4.170 -0.000 0.000 0.273 37 I C 0.187 176.429 176.117 0.208 0.000 1.165 37 I CA 0.265 61.611 61.300 0.077 0.000 1.360 37 I CB 0.997 39.001 38.000 0.006 0.000 1.539 37 I HN -0.196 nan 8.210 nan 0.000 0.447 38 V N 2.808 122.841 119.914 0.199 0.000 2.370 38 V HA 0.161 4.281 4.120 -0.000 0.000 0.279 38 V C 0.973 177.142 176.094 0.126 0.000 1.029 38 V CA -0.264 62.190 62.300 0.257 0.000 0.870 38 V CB 1.449 33.416 31.823 0.241 0.000 0.984 38 V HN 0.224 nan 8.190 nan 0.000 0.451 39 K N 3.232 123.694 120.400 0.103 0.000 2.021 39 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 39 K C 0.191 176.795 176.600 0.007 0.000 1.047 39 K CA 1.678 57.989 56.287 0.040 0.000 0.943 39 K CB 0.354 32.874 32.500 0.032 0.000 0.725 39 K HN 1.005 nan 8.250 nan 0.000 0.439 40 D N -2.265 118.125 120.400 -0.016 0.000 2.671 40 D HA 0.239 4.879 4.640 -0.000 0.000 0.273 40 D C -1.530 174.697 176.300 -0.121 0.000 1.264 40 D CA -0.898 53.070 54.000 -0.054 0.000 0.788 40 D CB 1.789 42.550 40.800 -0.066 0.000 1.324 40 D HN -0.150 nan 8.370 nan 0.000 0.424 41 V N 0.884 120.696 119.914 -0.170 0.000 2.443 41 V HA 0.454 4.574 4.120 -0.000 0.000 0.293 41 V C -0.751 175.184 176.094 -0.265 0.000 1.021 41 V CA -0.786 61.305 62.300 -0.349 0.000 0.848 41 V CB 1.279 32.863 31.823 -0.399 0.000 0.998 41 V HN 0.475 nan 8.190 nan 0.000 0.424 42 Q N 3.714 123.343 119.800 -0.285 0.000 2.256 42 Q HA 0.501 4.841 4.340 -0.000 0.000 0.254 42 Q C -0.599 175.295 176.000 -0.176 0.000 0.916 42 Q CA -0.392 55.296 55.803 -0.191 0.000 0.932 42 Q CB 2.676 31.311 28.738 -0.171 0.000 1.207 42 Q HN 0.721 nan 8.270 nan 0.000 0.426 43 L N 4.161 125.318 121.223 -0.111 0.000 2.255 43 L HA 0.150 4.490 4.340 -0.000 0.000 0.289 43 L C 0.574 177.405 176.870 -0.065 0.000 1.046 43 L CA -0.214 54.585 54.840 -0.069 0.000 0.816 43 L CB 0.374 42.415 42.059 -0.030 0.000 1.197 43 L HN 0.580 nan 8.230 nan 0.000 0.427 44 I N 2.887 123.420 120.570 -0.062 0.000 2.731 44 I HA 0.204 4.374 4.170 -0.000 0.000 0.260 44 I C 0.731 176.826 176.117 -0.037 0.000 1.138 44 I CA 0.818 62.085 61.300 -0.056 0.000 1.461 44 I CB -0.589 37.377 38.000 -0.058 0.000 1.128 44 I HN 0.655 nan 8.210 nan 0.000 0.438 45 E N -0.577 119.608 120.200 -0.025 0.000 2.388 45 E HA 0.460 4.810 4.350 -0.000 0.000 0.280 45 E C -0.471 176.124 176.600 -0.008 0.000 1.019 45 E CA 0.041 56.431 56.400 -0.016 0.000 0.806 45 E CB 1.946 31.639 29.700 -0.012 0.000 1.246 45 E HN 0.206 nan 8.360 nan 0.000 0.443 46 G N 2.443 111.238 108.800 -0.010 0.000 2.760 46 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.246 46 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.246 46 G C -0.273 174.617 174.900 -0.015 0.000 1.359 46 G CA 0.080 45.175 45.100 -0.009 0.000 0.861 46 G HN 0.769 nan 8.290 nan 0.000 0.541 47 D N -1.164 119.220 120.400 -0.026 0.000 2.623 47 D HA 0.491 5.131 4.640 -0.000 0.000 0.252 47 D C 1.508 177.773 176.300 -0.059 0.000 1.294 47 D CA 0.954 54.929 54.000 -0.042 0.000 0.824 47 D CB 0.018 40.787 40.800 -0.051 0.000 1.070 47 D HN 2.240 nan 8.370 nan 0.000 0.487 48 G N -1.184 107.602 108.800 -0.024 0.000 2.213 48 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.236 48 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.236 48 G C 0.662 175.482 174.900 -0.133 0.000 0.991 48 G CA -0.009 45.087 45.100 -0.006 0.000 0.629 48 G HN 0.833 nan 8.290 nan 0.000 0.517 49 G N -0.739 107.928 108.800 -0.221 0.000 2.857 49 G HA2 0.623 4.583 3.960 -0.000 0.000 0.217 49 G HA3 0.623 4.583 3.960 -0.000 0.000 0.217 49 G C 0.274 175.127 174.900 -0.079 0.000 1.357 49 G CA 0.066 44.938 45.100 -0.379 0.000 1.033 49 G HN 0.922 nan 8.290 nan 0.000 0.571 50 V N 0.866 120.778 119.914 -0.004 0.000 2.644 50 V HA 0.346 4.466 4.120 -0.000 0.000 0.305 50 V C 1.629 177.749 176.094 0.042 0.000 1.053 50 V CA 2.192 64.540 62.300 0.080 0.000 1.186 50 V CB 0.323 32.206 31.823 0.100 0.000 0.895 50 V HN 1.902 nan 8.190 nan 0.000 0.490 51 G N 3.585 112.418 108.800 0.054 0.000 2.194 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 51 G C 0.306 175.223 174.900 0.029 0.000 0.987 51 G CA 0.040 45.162 45.100 0.036 0.000 0.635 51 G HN 0.764 nan 8.290 nan 0.000 0.520 52 T N 2.614 117.189 114.554 0.036 0.000 2.901 52 T HA 0.517 4.867 4.350 -0.000 0.000 0.301 52 T C 0.493 175.212 174.700 0.031 0.000 1.012 52 T CA 0.313 62.435 62.100 0.036 0.000 1.135 52 T CB 1.112 70.020 68.868 0.067 0.000 0.936 52 T HN 0.255 nan 8.240 nan 0.000 0.539 53 I N 4.178 124.756 120.570 0.014 0.000 2.404 53 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 53 I C -0.155 175.946 176.117 -0.027 0.000 0.992 53 I CA -0.724 60.578 61.300 0.003 0.000 1.149 53 I CB 1.324 39.322 38.000 -0.002 0.000 1.315 53 I HN 0.478 nan 8.210 nan 0.000 0.446 54 L N 6.200 127.395 121.223 -0.045 0.000 2.381 54 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 54 L C -0.595 176.173 176.870 -0.169 0.000 0.997 54 L CA -0.667 54.073 54.840 -0.166 0.000 0.818 54 L CB 2.992 44.889 42.059 -0.271 0.000 1.310 54 L HN 0.377 nan 8.230 nan 0.000 0.416 55 I N 1.934 122.339 120.570 -0.275 0.000 2.389 55 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 55 I C -1.009 174.869 176.117 -0.399 0.000 0.999 55 I CA -0.287 60.893 61.300 -0.200 0.000 1.129 55 I CB 1.533 39.434 38.000 -0.167 0.000 1.288 55 I HN 0.339 nan 8.210 nan 0.000 0.444 56 F N 5.138 124.955 119.950 -0.223 0.000 2.390 56 F HA 0.309 4.836 4.527 -0.001 0.000 0.361 56 F C 0.703 176.153 175.800 -0.583 0.000 1.124 56 F CA -0.527 57.257 58.000 -0.360 0.000 1.149 56 F CB 0.399 39.154 39.000 -0.408 0.000 1.160 56 F HN 0.407 nan 8.300 nan 0.000 0.501 57 N N 3.865 122.393 118.700 -0.286 0.000 2.472 57 N HA 0.256 4.996 4.740 -0.000 0.000 0.277 57 N C -0.642 174.742 175.510 -0.210 0.000 1.081 57 N CA -0.131 52.766 53.050 -0.256 0.000 0.973 57 N CB 0.978 39.392 38.487 -0.122 0.000 1.105 57 N HN 0.225 nan 8.380 nan 0.000 0.470 58 F N 0.959 120.957 119.950 0.080 0.000 2.411 58 F HA 0.383 4.910 4.527 -0.001 0.000 0.324 58 F C 0.834 176.653 175.800 0.031 0.000 1.086 58 F CA -0.883 57.142 58.000 0.041 0.000 1.028 58 F CB 0.289 39.297 39.000 0.012 0.000 1.284 58 F HN 0.159 nan 8.300 nan 0.000 0.501 59 L N 3.259 124.629 121.223 0.245 0.000 2.467 59 L HA 0.136 4.476 4.340 -0.000 0.000 0.270 59 L C -1.147 175.794 176.870 0.119 0.000 1.205 59 L CA -0.899 54.022 54.840 0.135 0.000 0.828 59 L CB -0.095 42.026 42.059 0.103 0.000 1.101 59 L HN 0.382 nan 8.230 nan 0.000 0.479 60 P HA -0.177 nan 4.420 nan 0.000 0.219 60 P C 0.723 178.060 177.300 0.060 0.000 1.146 60 P CA 1.102 64.244 63.100 0.070 0.000 0.808 60 P CB 0.279 32.009 31.700 0.050 0.000 0.779 61 E N -0.353 119.879 120.200 0.053 0.000 2.478 61 E HA 0.028 4.378 4.350 -0.000 0.000 0.198 61 E C 0.398 177.012 176.600 0.023 0.000 1.046 61 E CA 0.219 56.640 56.400 0.035 0.000 0.870 61 E CB -0.040 29.677 29.700 0.029 0.000 0.818 61 E HN 0.162 nan 8.360 nan 0.000 0.527 62 V N 1.004 120.941 119.914 0.038 0.000 2.439 62 V HA 0.251 4.371 4.120 -0.000 0.000 0.282 62 V C 0.127 176.241 176.094 0.033 0.000 1.039 62 V CA -0.437 61.862 62.300 -0.002 0.000 0.913 62 V CB 1.633 33.435 31.823 -0.036 0.000 0.983 62 V HN -0.070 nan 8.190 nan 0.000 0.460 63 S N 5.546 121.241 115.700 -0.008 0.000 2.614 63 S HA 0.673 5.143 4.470 -0.000 0.000 0.288 63 S C -2.564 172.020 174.600 -0.027 0.000 1.137 63 S CA -1.126 57.081 58.200 0.012 0.000 0.992 63 S CB 1.589 64.798 63.200 0.014 0.000 1.026 63 S HN 0.647 nan 8.310 nan 0.000 0.486 64 P HA 0.129 nan 4.420 nan 0.000 0.267 64 P C 0.398 177.784 177.300 0.142 0.000 1.201 64 P CA -0.145 62.957 63.100 0.003 0.000 0.775 64 P CB 0.501 32.143 31.700 -0.097 0.000 0.854 65 S N 0.328 116.138 115.700 0.183 0.000 2.575 65 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 65 S C 0.176 174.962 174.600 0.310 0.000 0.966 65 S CA -0.111 58.276 58.200 0.310 0.000 0.911 65 S CB -0.825 62.511 63.200 0.228 0.000 0.780 65 S HN 0.584 nan 8.310 nan 0.000 0.514 66 Y N -1.198 119.121 120.300 0.032 0.000 2.725 66 Y HA 0.737 5.287 4.550 -0.000 0.000 0.333 66 Y C -1.177 174.598 175.900 -0.209 0.000 1.242 66 Y CA -1.392 56.478 58.100 -0.384 0.000 1.059 66 Y CB 0.836 39.152 38.460 -0.240 0.000 1.306 66 Y HN 0.072 nan 8.280 nan 0.000 0.454 67 Q N 2.023 121.669 119.800 -0.256 0.000 2.284 67 Q HA 0.416 4.756 4.340 -0.000 0.000 0.269 67 Q C -1.789 174.286 176.000 0.124 0.000 1.026 67 Q CA -0.969 54.752 55.803 -0.137 0.000 0.831 67 Q CB 2.344 31.020 28.738 -0.103 0.000 1.322 67 Q HN 0.847 nan 8.270 nan 0.000 0.419 68 R N 2.967 123.553 120.500 0.144 0.000 2.346 68 R HA 0.406 4.746 4.340 -0.000 0.000 0.311 68 R C -1.032 175.333 176.300 0.108 0.000 0.983 68 R CA -0.039 56.154 56.100 0.155 0.000 0.880 68 R CB 1.143 31.542 30.300 0.165 0.000 1.100 68 R HN 0.676 nan 8.270 nan 0.000 0.453 69 E N 2.449 122.728 120.200 0.132 0.000 2.317 69 E HA 0.158 4.508 4.350 -0.000 0.000 0.270 69 E C -1.489 175.160 176.600 0.082 0.000 0.885 69 E CA -0.804 55.664 56.400 0.114 0.000 0.760 69 E CB 2.733 32.542 29.700 0.181 0.000 1.227 69 E HN 0.554 nan 8.360 nan 0.000 0.434 70 E N 2.742 122.979 120.200 0.060 0.000 2.210 70 E HA 0.315 4.665 4.350 -0.000 0.000 0.266 70 E C -0.889 175.750 176.600 0.066 0.000 0.883 70 E CA -0.640 55.792 56.400 0.052 0.000 0.761 70 E CB 1.157 30.883 29.700 0.043 0.000 1.156 70 E HN 0.429 nan 8.360 nan 0.000 0.412 71 I N 4.849 125.464 120.570 0.074 0.000 2.494 71 I HA -0.002 4.168 4.170 -0.000 0.000 0.289 71 I C 1.268 177.461 176.117 0.126 0.000 1.106 71 I CA 0.286 61.657 61.300 0.120 0.000 1.369 71 I CB 0.697 38.794 38.000 0.163 0.000 1.410 71 I HN 0.704 nan 8.210 nan 0.000 0.523 72 T N 1.574 116.205 114.554 0.128 0.000 3.015 72 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 72 T C 0.432 175.216 174.700 0.141 0.000 1.057 72 T CA -0.083 62.086 62.100 0.114 0.000 1.066 72 T CB 0.207 69.129 68.868 0.090 0.000 0.959 72 T HN 0.609 nan 8.240 nan 0.000 0.488 73 E N 0.322 120.630 120.200 0.180 0.000 2.383 73 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 73 E C -1.923 174.867 176.600 0.317 0.000 0.918 73 E CA -1.226 55.301 56.400 0.211 0.000 0.764 73 E CB 2.097 31.890 29.700 0.154 0.000 1.252 73 E HN 0.262 nan 8.360 nan 0.000 0.449 74 F N 1.366 121.411 119.950 0.159 0.000 2.839 74 F HA 0.265 4.793 4.527 0.001 0.000 0.344 74 F C -1.842 174.077 175.800 0.198 0.000 1.242 74 F CA -0.574 57.561 58.000 0.224 0.000 1.091 74 F CB 1.597 40.713 39.000 0.194 0.000 1.374 74 F HN 0.386 nan 8.300 nan 0.000 0.553 75 D N 5.215 125.698 120.400 0.137 0.000 2.402 75 D HA 0.189 4.829 4.640 -0.000 0.000 0.252 75 D C 0.728 176.962 176.300 -0.110 0.000 1.294 75 D CA -0.130 53.920 54.000 0.083 0.000 0.948 75 D CB 1.200 41.999 40.800 -0.003 0.000 1.202 75 D HN 0.544 nan 8.370 nan 0.000 0.561 76 E N 1.065 121.310 120.200 0.076 0.000 2.070 76 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 76 E C 1.687 177.949 176.600 -0.564 0.000 1.004 76 E CA 1.338 57.698 56.400 -0.066 0.000 0.805 76 E CB 0.018 29.839 29.700 0.202 0.000 0.744 76 E HN 0.568 nan 8.360 nan 0.000 0.451 77 S N 0.330 115.815 115.700 -0.358 0.000 2.406 77 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 77 S C 2.039 176.311 174.600 -0.545 0.000 1.020 77 S CA 1.407 59.366 58.200 -0.401 0.000 0.965 77 S CB -0.154 62.942 63.200 -0.173 0.000 0.798 77 S HN 0.185 nan 8.310 nan 0.000 0.488 78 S N -0.253 115.170 115.700 -0.462 0.000 2.556 78 S HA 0.191 4.660 4.470 -0.000 0.000 0.216 78 S C 0.055 174.397 174.600 -0.429 0.000 0.970 78 S CA 0.011 58.005 58.200 -0.342 0.000 0.912 78 S CB -0.906 62.195 63.200 -0.165 0.000 0.790 78 S HN 0.679 nan 8.310 nan 0.000 0.504 79 H N 0.776 119.423 119.070 -0.706 0.000 2.748 79 H HA -0.122 4.436 4.556 0.003 0.000 0.322 79 H C -0.220 174.710 175.328 -0.664 0.000 1.208 79 H CA 1.101 56.346 56.048 -1.338 0.000 1.151 79 H CB -1.683 27.479 29.762 -0.999 0.000 1.505 79 H HN 0.721 nan 8.280 nan 0.000 0.429 80 E N 1.014 121.013 120.200 -0.336 0.000 2.210 80 E HA 0.644 4.994 4.350 -0.000 0.000 0.266 80 E C -0.896 175.820 176.600 0.193 0.000 0.883 80 E CA -1.069 55.356 56.400 0.041 0.000 0.761 80 E CB 1.681 31.387 29.700 0.011 0.000 1.156 80 E HN 0.357 nan 8.360 nan 0.000 0.412 81 I N 3.311 124.064 120.570 0.305 0.000 2.534 81 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 81 I C -0.892 175.404 176.117 0.298 0.000 1.077 81 I CA -0.507 60.940 61.300 0.245 0.000 1.051 81 I CB 1.557 39.638 38.000 0.135 0.000 1.234 81 I HN 0.643 nan 8.210 nan 0.000 0.425 82 G N 7.448 116.386 108.800 0.230 0.000 2.461 82 G HA2 0.693 4.653 3.960 -0.000 0.000 0.323 82 G HA3 0.693 4.653 3.960 -0.000 0.000 0.323 82 G C -1.694 173.308 174.900 0.169 0.000 1.229 82 G CA -0.455 44.756 45.100 0.185 0.000 0.941 82 G HN 0.442 nan 8.290 nan 0.000 0.477 83 L N 1.059 122.371 121.223 0.148 0.000 2.356 83 L HA 0.473 4.813 4.340 -0.000 0.000 0.277 83 L C 0.037 176.953 176.870 0.076 0.000 0.996 83 L CA -0.496 54.413 54.840 0.114 0.000 0.822 83 L CB 2.391 44.524 42.059 0.123 0.000 1.256 83 L HN 0.590 nan 8.230 nan 0.000 0.413 84 Q N 2.026 121.854 119.800 0.047 0.000 2.282 84 Q HA 0.577 4.917 4.340 -0.000 0.000 0.260 84 Q C -1.242 174.766 176.000 0.013 0.000 0.964 84 Q CA -0.764 55.034 55.803 -0.008 0.000 0.880 84 Q CB 1.950 30.654 28.738 -0.056 0.000 1.286 84 Q HN 0.451 nan 8.270 nan 0.000 0.445 85 V N 6.679 126.610 119.914 0.030 0.000 2.508 85 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 85 V C 1.009 177.096 176.094 -0.011 0.000 1.041 85 V CA 0.343 62.658 62.300 0.026 0.000 1.016 85 V CB 0.515 32.365 31.823 0.045 0.000 0.984 85 V HN 0.845 nan 8.190 nan 0.000 0.478 86 I N 1.161 121.736 120.570 0.007 0.000 3.939 86 I HA 0.523 4.692 4.170 -0.000 0.000 0.313 86 I C 0.618 176.750 176.117 0.025 0.000 1.274 86 I CA 0.343 61.648 61.300 0.009 0.000 1.301 86 I CB 0.543 38.555 38.000 0.020 0.000 1.105 86 I HN 0.648 nan 8.210 nan 0.000 0.427 87 E N 1.064 121.282 120.200 0.030 0.000 2.375 87 E HA 0.472 4.822 4.350 -0.000 0.000 0.280 87 E C -0.102 176.474 176.600 -0.041 0.000 0.972 87 E CA -0.065 56.358 56.400 0.039 0.000 0.782 87 E CB 1.948 31.716 29.700 0.114 0.000 1.229 87 E HN 0.353 nan 8.360 nan 0.000 0.439 88 G N 1.659 110.377 108.800 -0.137 0.000 2.645 88 G HA2 0.063 4.023 3.960 -0.000 0.000 0.239 88 G HA3 0.063 4.023 3.960 -0.000 0.000 0.239 88 G C 0.759 175.476 174.900 -0.306 0.000 1.331 88 G CA 0.305 45.150 45.100 -0.425 0.000 0.890 88 G HN 1.742 nan 8.290 nan 0.000 0.572 89 G N -1.487 107.096 108.800 -0.363 0.000 2.634 89 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.309 89 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.309 89 G C 0.973 175.747 174.900 -0.208 0.000 1.265 89 G CA 1.710 46.642 45.100 -0.279 0.000 0.998 89 G HN 1.839 nan 8.290 nan 0.000 0.551 90 Y N -0.180 119.994 120.300 -0.209 0.000 2.274 90 Y HA 0.066 4.616 4.550 -0.001 0.000 0.290 90 Y C 2.911 178.735 175.900 -0.125 0.000 1.145 90 Y CA 1.358 59.319 58.100 -0.231 0.000 1.203 90 Y CB -0.667 37.517 38.460 -0.460 0.000 0.984 90 Y HN 0.237 nan 8.280 nan 0.000 0.533 91 L N -1.260 119.989 121.223 0.043 0.000 2.622 91 L HA -0.058 4.282 4.340 -0.000 0.000 0.233 91 L C 1.554 178.433 176.870 0.016 0.000 1.156 91 L CA 1.202 56.065 54.840 0.038 0.000 0.866 91 L CB -0.633 41.440 42.059 0.023 0.000 0.980 91 L HN -0.030 nan 8.230 nan 0.000 0.448 92 S N -1.628 114.065 115.700 -0.011 0.000 2.650 92 S HA 0.201 4.670 4.470 -0.000 0.000 0.240 92 S C 1.036 175.641 174.600 0.009 0.000 1.007 92 S CA -0.195 57.995 58.200 -0.016 0.000 0.984 92 S CB 0.273 63.431 63.200 -0.071 0.000 0.910 92 S HN 0.449 nan 8.310 nan 0.000 0.509 93 Q N 0.057 119.881 119.800 0.040 0.000 2.110 93 Q HA 0.347 4.687 4.340 -0.000 0.000 0.232 93 Q C 0.914 176.961 176.000 0.078 0.000 0.810 93 Q CA 0.056 55.891 55.803 0.052 0.000 1.083 93 Q CB 1.256 30.036 28.738 0.070 0.000 1.193 93 Q HN 0.470 nan 8.270 nan 0.000 0.471 94 G N 0.390 109.245 108.800 0.092 0.000 2.179 94 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 94 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 94 G C -0.022 174.996 174.900 0.197 0.000 0.990 94 G CA -0.564 44.615 45.100 0.131 0.000 0.646 94 G HN 0.210 nan 8.290 nan 0.000 0.517 95 L N 2.035 123.346 121.223 0.146 0.000 2.397 95 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 95 L C 1.879 178.815 176.870 0.109 0.000 1.148 95 L CA 1.241 56.136 54.840 0.091 0.000 0.825 95 L CB 1.204 43.319 42.059 0.092 0.000 1.117 95 L HN 0.450 nan 8.230 nan 0.000 0.456 96 S N 2.499 118.268 115.700 0.116 0.000 2.502 96 S HA 0.066 4.535 4.470 -0.000 0.000 0.215 96 S C 0.018 174.733 174.600 0.191 0.000 1.009 96 S CA -0.090 58.188 58.200 0.130 0.000 0.908 96 S CB 0.144 63.414 63.200 0.117 0.000 0.801 96 S HN 0.560 nan 8.310 nan 0.000 0.505 97 Y N 0.024 120.362 120.300 0.065 0.000 2.442 97 Y HA 0.599 5.149 4.550 -0.001 0.000 0.330 97 Y C -2.006 173.988 175.900 0.156 0.000 1.100 97 Y CA -1.359 56.784 58.100 0.072 0.000 1.034 97 Y CB 1.471 39.931 38.460 0.001 0.000 1.285 97 Y HN 0.169 nan 8.280 nan 0.000 0.440 98 Y N 5.857 125.932 120.300 -0.375 0.000 2.399 98 Y HA 0.500 5.050 4.550 -0.000 0.000 0.327 98 Y C -1.650 174.108 175.900 -0.236 0.000 1.111 98 Y CA -0.864 57.162 58.100 -0.123 0.000 1.047 98 Y CB 1.391 39.866 38.460 0.026 0.000 1.259 98 Y HN 0.645 nan 8.280 nan 0.000 0.434 99 K N 3.636 123.803 120.400 -0.390 0.000 2.523 99 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 99 K C -1.813 174.659 176.600 -0.213 0.000 0.932 99 K CA -0.575 55.610 56.287 -0.170 0.000 0.812 99 K CB 2.075 34.518 32.500 -0.095 0.000 1.326 99 K HN 0.637 nan 8.250 nan 0.000 0.433 100 T N 2.338 116.847 114.554 -0.075 0.000 2.792 100 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 100 T C -0.999 173.607 174.700 -0.157 0.000 0.990 100 T CA -0.474 61.531 62.100 -0.159 0.000 0.960 100 T CB 1.542 70.342 68.868 -0.113 0.000 0.939 100 T HN 0.491 nan 8.240 nan 0.000 0.439 101 T N 3.718 118.145 114.554 -0.210 0.000 2.792 101 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 101 T C -0.703 173.879 174.700 -0.197 0.000 0.990 101 T CA -0.465 61.578 62.100 -0.094 0.000 0.960 101 T CB 0.291 69.159 68.868 -0.001 0.000 0.939 101 T HN 0.337 nan 8.240 nan 0.000 0.439 102 F N 2.543 122.561 119.950 0.113 0.000 2.420 102 F HA 0.648 5.174 4.527 -0.001 0.000 0.342 102 F C 0.447 176.320 175.800 0.122 0.000 1.113 102 F CA -1.022 57.054 58.000 0.127 0.000 1.059 102 F CB 1.555 40.653 39.000 0.163 0.000 1.128 102 F HN 0.296 nan 8.300 nan 0.000 0.475 103 K N 3.233 123.786 120.400 0.256 0.000 2.471 103 K HA 0.694 5.014 4.320 -0.000 0.000 0.252 103 K C -2.094 174.587 176.600 0.135 0.000 0.938 103 K CA -0.492 55.889 56.287 0.156 0.000 0.796 103 K CB 1.129 33.677 32.500 0.080 0.000 1.161 103 K HN 0.495 nan 8.250 nan 0.000 0.425 104 L N 2.956 124.239 121.223 0.100 0.000 2.325 104 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 104 L C -0.567 176.304 176.870 0.002 0.000 1.023 104 L CA -0.009 54.867 54.840 0.059 0.000 0.811 104 L CB 1.778 43.866 42.059 0.049 0.000 1.249 104 L HN 0.906 nan 8.230 nan 0.000 0.431 105 S N 0.378 116.073 115.700 -0.007 0.000 2.564 105 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 105 S C -0.839 173.742 174.600 -0.032 0.000 1.124 105 S CA -0.944 57.244 58.200 -0.020 0.000 0.869 105 S CB 1.736 64.936 63.200 0.000 0.000 1.105 105 S HN 0.572 nan 8.310 nan 0.000 0.472 106 E N 1.288 121.464 120.200 -0.039 0.000 2.259 106 E HA 0.251 4.601 4.350 -0.000 0.000 0.281 106 E C 0.023 176.613 176.600 -0.016 0.000 1.037 106 E CA -0.744 55.635 56.400 -0.035 0.000 0.854 106 E CB 0.372 30.049 29.700 -0.039 0.000 1.051 106 E HN 0.601 nan 8.360 nan 0.000 0.409 107 I N 3.155 123.718 120.570 -0.011 0.000 2.729 107 I HA 0.120 4.290 4.170 -0.000 0.000 0.256 107 I C 0.666 176.781 176.117 -0.005 0.000 1.115 107 I CA 0.958 62.255 61.300 -0.005 0.000 1.446 107 I CB -0.769 37.231 38.000 -0.000 0.000 1.176 107 I HN 0.580 nan 8.210 nan 0.000 0.446 108 E N -0.232 119.964 120.200 -0.006 0.000 2.450 108 E HA 0.164 4.514 4.350 -0.000 0.000 0.272 108 E C 0.350 176.945 176.600 -0.008 0.000 0.967 108 E CA -0.518 55.879 56.400 -0.005 0.000 0.818 108 E CB 1.660 31.358 29.700 -0.002 0.000 1.401 108 E HN 0.029 nan 8.360 nan 0.000 0.450 109 E N 0.823 121.020 120.200 -0.006 0.000 2.114 109 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 109 E C 0.297 176.893 176.600 -0.007 0.000 1.008 109 E CA 2.370 58.767 56.400 -0.006 0.000 0.810 109 E CB 0.014 29.712 29.700 -0.003 0.000 0.739 109 E HN 0.485 nan 8.360 nan 0.000 0.456 110 D N -0.707 119.690 120.400 -0.004 0.000 2.501 110 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 110 D C -0.629 175.670 176.300 -0.002 0.000 1.198 110 D CA -0.236 53.762 54.000 -0.003 0.000 0.830 110 D CB 0.326 41.125 40.800 -0.001 0.000 1.014 110 D HN -0.025 nan 8.370 nan 0.000 0.496 111 K N -0.166 120.232 120.400 -0.003 0.000 2.482 111 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 111 K C -1.106 175.492 176.600 -0.004 0.000 0.936 111 K CA -0.632 55.654 56.287 -0.001 0.000 0.791 111 K CB 2.365 34.866 32.500 0.002 0.000 1.213 111 K HN -0.147 nan 8.250 nan 0.000 0.428 112 T N 2.450 117.004 114.554 0.000 0.000 2.841 112 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 112 T C -0.937 173.772 174.700 0.014 0.000 0.991 112 T CA -0.678 61.421 62.100 -0.001 0.000 0.966 112 T CB 1.042 69.907 68.868 -0.004 0.000 0.962 112 T HN 0.327 nan 8.240 nan 0.000 0.438 113 L N 4.970 126.202 121.223 0.016 0.000 2.331 113 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 113 L C -0.776 176.125 176.870 0.051 0.000 1.106 113 L CA -0.035 54.823 54.840 0.030 0.000 0.824 113 L CB 0.646 42.719 42.059 0.023 0.000 1.142 113 L HN 0.441 nan 8.230 nan 0.000 0.443 114 V N 5.501 125.460 119.914 0.075 0.000 2.334 114 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 114 V C -0.134 176.029 176.094 0.116 0.000 1.016 114 V CA -0.692 61.682 62.300 0.125 0.000 0.832 114 V CB 1.223 33.148 31.823 0.169 0.000 0.999 114 V HN 0.825 nan 8.190 nan 0.000 0.439 115 N N 2.925 121.688 118.700 0.105 0.000 2.499 115 N HA 0.572 5.312 4.740 -0.000 0.000 0.281 115 N C -0.866 174.685 175.510 0.069 0.000 1.098 115 N CA -0.311 52.782 53.050 0.072 0.000 0.979 115 N CB 1.928 40.444 38.487 0.048 0.000 1.121 115 N HN 0.454 nan 8.380 nan 0.000 0.466 116 V N 2.152 122.083 119.914 0.028 0.000 2.407 116 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 116 V C -0.240 175.832 176.094 -0.038 0.000 1.018 116 V CA -0.752 61.510 62.300 -0.064 0.000 0.842 116 V CB 1.285 33.083 31.823 -0.042 0.000 0.996 116 V HN 0.584 nan 8.190 nan 0.000 0.426 117 K N 5.691 126.045 120.400 -0.078 0.000 2.307 117 K HA 0.671 4.991 4.320 -0.000 0.000 0.263 117 K C -1.236 175.326 176.600 -0.063 0.000 0.973 117 K CA -0.555 55.715 56.287 -0.029 0.000 0.846 117 K CB 1.215 33.704 32.500 -0.018 0.000 1.100 117 K HN 0.643 nan 8.250 nan 0.000 0.438 118 I N 3.057 123.625 120.570 -0.003 0.000 2.339 118 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 118 I C -0.433 175.691 176.117 0.012 0.000 0.994 118 I CA -0.588 60.647 61.300 -0.109 0.000 1.191 118 I CB 2.019 39.931 38.000 -0.147 0.000 1.343 118 I HN 0.523 nan 8.210 nan 0.000 0.458 119 S N 6.099 121.775 115.700 -0.040 0.000 2.451 119 S HA 0.692 5.162 4.470 -0.000 0.000 0.301 119 S C -0.992 173.693 174.600 0.142 0.000 1.116 119 S CA -0.538 57.707 58.200 0.075 0.000 1.093 119 S CB 1.049 64.333 63.200 0.139 0.000 1.017 119 S HN 0.540 nan 8.310 nan 0.000 0.482 120 Y N -0.119 120.179 120.300 -0.003 0.000 2.609 120 Y HA 0.832 5.382 4.550 -0.001 0.000 0.336 120 Y C -1.483 174.415 175.900 -0.003 0.000 1.129 120 Y CA -1.077 57.032 58.100 0.016 0.000 1.040 120 Y CB 1.319 39.689 38.460 -0.150 0.000 1.310 120 Y HN 0.458 nan 8.280 nan 0.000 0.460 121 D N -0.276 120.117 120.400 -0.011 0.000 2.609 121 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 121 D C -1.864 174.386 176.300 -0.083 0.000 1.229 121 D CA -0.518 53.408 54.000 -0.123 0.000 0.808 121 D CB 1.972 42.720 40.800 -0.087 0.000 1.448 121 D HN 0.831 nan 8.370 nan 0.000 0.433 122 H N 0.148 119.300 119.070 0.138 0.000 2.499 122 H HA 0.336 4.892 4.556 -0.000 0.000 0.340 122 H C -0.596 174.781 175.328 0.082 0.000 1.148 122 H CA -0.713 55.413 56.048 0.129 0.000 1.215 122 H CB 1.504 31.339 29.762 0.121 0.000 1.529 122 H HN 0.099 nan 8.280 nan 0.000 0.510 123 D N 0.913 121.431 120.400 0.198 0.000 2.316 123 D HA -0.013 4.627 4.640 -0.000 0.000 0.245 123 D C 0.762 177.126 176.300 0.107 0.000 1.171 123 D CA -0.055 54.019 54.000 0.123 0.000 0.856 123 D CB 0.943 41.803 40.800 0.101 0.000 1.090 123 D HN 0.662 nan 8.370 nan 0.000 0.476 124 S N 2.463 118.211 115.700 0.080 0.000 2.507 124 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 124 S C 0.868 175.493 174.600 0.042 0.000 0.988 124 S CA 0.486 58.720 58.200 0.057 0.000 0.944 124 S CB 0.225 63.450 63.200 0.042 0.000 0.762 124 S HN 0.455 nan 8.310 nan 0.000 0.526 125 D N 0.878 121.304 120.400 0.044 0.000 2.350 125 D HA 0.306 4.946 4.640 -0.000 0.000 0.213 125 D C 0.186 176.506 176.300 0.034 0.000 1.031 125 D CA 0.178 54.199 54.000 0.034 0.000 0.861 125 D CB 0.250 41.069 40.800 0.032 0.000 0.926 125 D HN 0.460 nan 8.370 nan 0.000 0.520 126 I N 1.177 121.773 120.570 0.044 0.000 2.353 126 I HA 0.041 4.211 4.170 -0.000 0.000 0.293 126 I C 1.550 177.685 176.117 0.031 0.000 0.992 126 I CA -0.364 60.961 61.300 0.041 0.000 1.268 126 I CB 2.283 40.317 38.000 0.057 0.000 1.387 126 I HN -0.308 nan 8.210 nan 0.000 0.478 127 E N 4.546 124.758 120.200 0.019 0.000 2.072 127 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 127 E C 0.745 177.343 176.600 -0.003 0.000 0.982 127 E CA 0.912 57.315 56.400 0.005 0.000 0.803 127 E CB 0.145 29.847 29.700 0.003 0.000 0.755 127 E HN 0.568 nan 8.360 nan 0.000 0.453 128 E N 0.415 120.619 120.200 0.006 0.000 2.414 128 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 128 E C -0.709 175.889 176.600 -0.004 0.000 1.000 128 E CA 0.068 56.468 56.400 -0.000 0.000 0.914 128 E CB 0.401 30.108 29.700 0.012 0.000 0.948 128 E HN -0.165 nan 8.360 nan 0.000 0.444 129 K N 4.287 124.663 120.400 -0.041 0.000 2.626 129 K HA 0.239 4.559 4.320 -0.000 0.000 0.223 129 K C -1.958 174.589 176.600 -0.088 0.000 0.992 129 K CA -0.595 55.624 56.287 -0.113 0.000 1.024 129 K CB 1.093 33.491 32.500 -0.170 0.000 1.225 129 K HN 0.239 nan 8.250 nan 0.000 0.498 130 V N 4.370 124.279 119.914 -0.008 0.000 2.383 130 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 130 V C 0.349 176.423 176.094 -0.034 0.000 1.036 130 V CA -0.490 61.775 62.300 -0.057 0.000 0.889 130 V CB 1.100 32.858 31.823 -0.107 0.000 0.985 130 V HN 0.880 nan 8.190 nan 0.000 0.459 131 T N 3.873 118.347 114.554 -0.133 0.000 2.913 131 T HA 0.354 4.704 4.350 -0.000 0.000 0.287 131 T C -1.326 173.172 174.700 -0.337 0.000 1.008 131 T CA -1.830 60.174 62.100 -0.159 0.000 1.067 131 T CB 1.675 70.458 68.868 -0.142 0.000 0.996 131 T HN 0.486 nan 8.240 nan 0.000 0.513 132 P HA -0.037 nan 4.420 nan 0.000 0.223 132 P C 1.422 178.115 177.300 -1.011 0.000 1.151 132 P CA 0.804 63.418 63.100 -0.811 0.000 0.787 132 P CB -0.282 30.790 31.700 -1.047 0.000 0.788 133 T N 0.767 114.934 114.554 -0.645 0.000 2.684 133 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 133 T C 1.889 176.401 174.700 -0.314 0.000 1.036 133 T CA 2.187 64.044 62.100 -0.405 0.000 1.148 133 T CB -0.449 68.367 68.868 -0.088 0.000 0.863 133 T HN 0.171 nan 8.240 nan 0.000 0.436 134 K N 1.027 121.266 120.400 -0.268 0.000 2.025 134 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 134 K C 2.491 178.955 176.600 -0.226 0.000 1.049 134 K CA 2.055 58.221 56.287 -0.201 0.000 0.933 134 K CB -0.762 31.631 32.500 -0.179 0.000 0.714 134 K HN 0.493 nan 8.250 nan 0.000 0.438 135 T N -1.649 112.701 114.554 -0.340 0.000 2.777 135 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 135 T C 2.069 176.667 174.700 -0.170 0.000 1.040 135 T CA 1.537 63.453 62.100 -0.306 0.000 1.141 135 T CB -0.827 67.701 68.868 -0.567 0.000 0.868 135 T HN 0.319 nan 8.240 nan 0.000 0.444 136 S N 1.585 117.102 115.700 -0.306 0.000 2.400 136 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 136 S C 2.218 176.789 174.600 -0.050 0.000 1.025 136 S CA 0.802 58.886 58.200 -0.193 0.000 0.993 136 S CB -0.704 62.276 63.200 -0.367 0.000 0.808 136 S HN 0.441 nan 8.310 nan 0.000 0.478 137 Q N 1.263 121.020 119.800 -0.072 0.000 2.124 137 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 137 Q C 2.527 178.541 176.000 0.025 0.000 0.977 137 Q CA 1.555 57.353 55.803 -0.007 0.000 0.850 137 Q CB -0.732 27.990 28.738 -0.026 0.000 0.901 137 Q HN 0.661 nan 8.270 nan 0.000 0.429 138 S N 0.259 115.967 115.700 0.015 0.000 2.383 138 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 138 S C 2.034 176.703 174.600 0.114 0.000 1.026 138 S CA 1.457 59.685 58.200 0.047 0.000 0.981 138 S CB -0.169 63.050 63.200 0.031 0.000 0.818 138 S HN 0.425 nan 8.310 nan 0.000 0.472 139 T N 2.779 117.413 114.554 0.134 0.000 2.777 139 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 139 T C 1.751 176.610 174.700 0.265 0.000 1.040 139 T CA 0.804 63.049 62.100 0.243 0.000 1.141 139 T CB -0.371 68.614 68.868 0.194 0.000 0.868 139 T HN 0.239 nan 8.240 nan 0.000 0.444 140 L N 0.746 122.070 121.223 0.169 0.000 2.079 140 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 140 L C 2.658 179.606 176.870 0.130 0.000 1.081 140 L CA 1.250 56.176 54.840 0.144 0.000 0.752 140 L CB -0.525 41.598 42.059 0.107 0.000 0.896 140 L HN 0.339 nan 8.230 nan 0.000 0.433 141 M N -1.230 118.447 119.600 0.130 0.000 2.132 141 M HA -0.276 4.204 4.480 -0.000 0.000 0.263 141 M C 2.457 178.853 176.300 0.159 0.000 1.065 141 M CA 1.837 57.207 55.300 0.117 0.000 1.122 141 M CB -0.306 32.353 32.600 0.098 0.000 1.365 141 M HN 0.211 nan 8.290 nan 0.000 0.411 142 Y N 1.561 121.900 120.300 0.066 0.000 2.097 142 Y HA -0.240 4.312 4.550 0.003 0.000 0.282 142 Y C 1.784 177.720 175.900 0.060 0.000 1.152 142 Y CA 2.055 60.189 58.100 0.057 0.000 1.136 142 Y CB -0.827 37.673 38.460 0.067 0.000 0.975 142 Y HN 0.266 nan 8.280 nan 0.000 0.498 143 L N -0.099 121.073 121.223 -0.085 0.000 2.042 143 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 143 L C 2.682 179.498 176.870 -0.090 0.000 1.076 143 L CA 1.683 56.418 54.840 -0.174 0.000 0.749 143 L CB -0.569 41.503 42.059 0.021 0.000 0.893 143 L HN 0.140 nan 8.230 nan 0.000 0.432 144 R N -0.568 119.929 120.500 -0.005 0.000 2.096 144 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 144 R C 2.458 178.766 176.300 0.013 0.000 1.127 144 R CA 0.844 56.953 56.100 0.015 0.000 0.968 144 R CB -0.221 30.103 30.300 0.040 0.000 0.861 144 R HN 0.264 nan 8.270 nan 0.000 0.440 145 R N 0.818 121.328 120.500 0.015 0.000 2.092 145 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 145 R C 2.284 178.595 176.300 0.018 0.000 1.119 145 R CA 1.012 57.137 56.100 0.041 0.000 0.970 145 R CB -0.627 29.723 30.300 0.084 0.000 0.864 145 R HN 0.293 nan 8.270 nan 0.000 0.440 146 L N 0.463 121.623 121.223 -0.104 0.000 2.056 146 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 146 L C 2.574 179.459 176.870 0.025 0.000 1.078 146 L CA 1.277 56.064 54.840 -0.088 0.000 0.749 146 L CB -0.461 41.428 42.059 -0.283 0.000 0.901 146 L HN 0.270 nan 8.230 nan 0.000 0.433 147 E N 0.687 120.884 120.200 -0.005 0.000 2.058 147 E HA -0.308 4.041 4.350 -0.000 0.000 0.194 147 E C 2.348 178.977 176.600 0.048 0.000 0.997 147 E CA 1.579 57.992 56.400 0.021 0.000 0.801 147 E CB 0.025 29.732 29.700 0.012 0.000 0.746 147 E HN 0.308 nan 8.360 nan 0.000 0.450 148 R N -0.758 119.780 120.500 0.063 0.000 2.075 148 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 148 R C 2.379 178.738 176.300 0.098 0.000 1.126 148 R CA 1.435 57.576 56.100 0.069 0.000 0.963 148 R CB -0.510 29.834 30.300 0.073 0.000 0.858 148 R HN 0.279 nan 8.270 nan 0.000 0.435 149 Y N 0.975 121.275 120.300 -0.001 0.000 2.207 149 Y HA -0.158 4.392 4.550 -0.001 0.000 0.287 149 Y C 1.577 177.475 175.900 -0.003 0.000 1.156 149 Y CA 1.719 59.821 58.100 0.003 0.000 1.182 149 Y CB 0.006 38.468 38.460 0.004 0.000 0.979 149 Y HN 0.072 nan 8.280 nan 0.000 0.521 150 L N -0.727 120.537 121.223 0.069 0.000 2.509 150 L HA 0.055 4.395 4.340 -0.000 0.000 0.222 150 L C 0.796 177.639 176.870 -0.046 0.000 1.123 150 L CA -0.038 54.789 54.840 -0.021 0.000 0.856 150 L CB -0.227 41.863 42.059 0.052 0.000 0.985 150 L HN 0.005 nan 8.230 nan 0.000 0.456 151 S N 0.000 115.684 115.700 -0.027 0.000 2.498 151 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 151 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 151 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517