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 2o99_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRNLLAIVHP ILRNLXEESG ETVNXAVLDQ SDHEAIIIDQ VQCTHLXRXS DATA SEQUENCE APIGGKLPXH ASGAGKAFLA QLSEEQVTKL LHRKGLHAYT HATLVSPVHL DATA SEQUENCE KEDLAQTRKR GYSFDDEEHA LGLRCLAACI FDEHREPFAA ISISGPISRI DATA SEQUENCE TDDRVTEFGA XVIKAAKEVT LAYGGXR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.632 174.600 0.053 0.000 1.055 4 S CA 0.000 58.232 58.200 0.053 0.000 1.107 4 S CB 0.000 63.234 63.200 0.057 0.000 0.593 5 R N 0.021 120.554 120.500 0.055 0.000 3.812 5 R HA 0.393 4.763 4.340 0.049 0.000 0.036 5 R C 1.027 177.350 176.300 0.038 0.000 0.803 5 R CA 0.881 57.005 56.100 0.039 0.000 2.637 5 R CB -1.126 29.189 30.300 0.025 0.000 1.197 5 R HN 0.418 nan 8.270 nan 0.000 0.488 6 N N 1.117 119.838 118.700 0.035 0.000 2.309 6 N HA -0.093 4.677 4.740 0.049 0.000 0.182 6 N C 1.405 176.949 175.510 0.056 0.000 1.018 6 N CA 1.115 54.186 53.050 0.036 0.000 0.876 6 N CB -0.043 38.458 38.487 0.023 0.000 0.972 6 N HN 0.159 nan 8.380 nan 0.000 0.434 7 L N 1.096 122.365 121.223 0.076 0.000 2.005 7 L HA 0.011 4.381 4.340 0.049 0.000 0.207 7 L C 2.022 178.963 176.870 0.117 0.000 1.072 7 L CA 1.268 56.178 54.840 0.117 0.000 0.744 7 L CB -0.914 41.243 42.059 0.163 0.000 0.895 7 L HN 0.075 nan 8.230 nan 0.000 0.433 8 L N -0.474 120.811 121.223 0.103 0.000 2.043 8 L HA -0.274 4.096 4.340 0.049 0.000 0.212 8 L C 2.650 179.581 176.870 0.102 0.000 1.075 8 L CA 1.462 56.362 54.840 0.101 0.000 0.752 8 L CB -0.935 41.169 42.059 0.075 0.000 0.891 8 L HN 0.409 nan 8.230 nan 0.000 0.432 9 A N -0.014 122.850 122.820 0.074 0.000 1.908 9 A HA -0.214 4.136 4.320 0.049 0.000 0.218 9 A C 2.184 179.823 177.584 0.092 0.000 1.181 9 A CA 1.807 53.885 52.037 0.069 0.000 0.627 9 A CB -0.674 18.350 19.000 0.040 0.000 0.818 9 A HN 0.348 nan 8.150 nan 0.000 0.445 10 I N -0.841 119.780 120.570 0.085 0.000 2.252 10 I HA -0.189 4.011 4.170 0.049 0.000 0.245 10 I C 2.371 178.542 176.117 0.091 0.000 1.102 10 I CA 0.898 62.247 61.300 0.082 0.000 1.385 10 I CB -0.135 37.912 38.000 0.079 0.000 1.064 10 I HN 0.153 nan 8.210 nan 0.000 0.414 11 V N 0.157 120.134 119.914 0.106 0.000 2.332 11 V HA -0.371 3.779 4.120 0.049 0.000 0.248 11 V C 2.454 178.596 176.094 0.080 0.000 1.055 11 V CA 2.347 64.701 62.300 0.090 0.000 1.038 11 V CB -0.786 31.099 31.823 0.102 0.000 0.651 11 V HN 0.501 nan 8.190 nan 0.000 0.450 12 H N 0.758 119.848 119.070 0.032 0.000 2.319 12 H HA -0.113 4.473 4.556 0.050 0.000 0.299 12 H C -0.241 175.098 175.328 0.019 0.000 1.092 12 H CA 2.465 58.528 56.048 0.024 0.000 1.302 12 H CB -1.102 28.674 29.762 0.023 0.000 1.373 12 H HN 0.369 nan 8.280 nan 0.000 0.497 13 P HA -0.092 nan 4.420 nan 0.000 0.220 13 P C 1.338 178.608 177.300 -0.050 0.000 1.148 13 P CA 1.275 64.369 63.100 -0.010 0.000 0.803 13 P CB 0.001 31.724 31.700 0.038 0.000 0.782 14 I N -1.536 119.014 120.570 -0.033 0.000 2.226 14 I HA -0.230 3.970 4.170 0.049 0.000 0.245 14 I C 1.906 177.983 176.117 -0.066 0.000 1.100 14 I CA 1.193 62.473 61.300 -0.033 0.000 1.374 14 I CB -0.685 37.311 38.000 -0.006 0.000 1.057 14 I HN -0.102 nan 8.210 nan 0.000 0.413 15 L N 0.510 121.668 121.223 -0.109 0.000 2.012 15 L HA -0.193 4.177 4.340 0.049 0.000 0.210 15 L C 2.591 179.367 176.870 -0.157 0.000 1.073 15 L CA 1.775 56.531 54.840 -0.139 0.000 0.748 15 L CB -1.025 40.923 42.059 -0.185 0.000 0.891 15 L HN 0.134 nan 8.230 nan 0.000 0.431 16 R N -0.535 119.830 120.500 -0.225 0.000 2.083 16 R HA -0.192 4.177 4.340 0.049 0.000 0.237 16 R C 2.031 178.285 176.300 -0.077 0.000 1.137 16 R CA 1.656 57.665 56.100 -0.153 0.000 0.951 16 R CB -0.567 29.653 30.300 -0.133 0.000 0.851 16 R HN 0.410 nan 8.270 nan 0.000 0.434 17 N N 0.579 119.241 118.700 -0.064 0.000 2.166 17 N HA -0.099 4.671 4.740 0.049 0.000 0.186 17 N C 0.777 176.264 175.510 -0.039 0.000 1.019 17 N CA 0.521 53.546 53.050 -0.042 0.000 0.856 17 N CB -0.324 38.143 38.487 -0.034 0.000 0.993 17 N HN 0.028 nan 8.380 nan 0.000 0.426 21 E N 1.589 121.772 120.200 -0.028 0.000 2.106 21 E HA -0.100 4.280 4.350 0.049 0.000 0.192 21 E C 1.769 178.327 176.600 -0.070 0.000 0.984 21 E CA 1.789 58.157 56.400 -0.053 0.000 0.806 21 E CB 0.227 29.888 29.700 -0.066 0.000 0.750 21 E HN 0.163 nan 8.360 nan 0.000 0.458 22 S N -1.245 114.445 115.700 -0.017 0.000 2.439 22 S HA 0.151 4.651 4.470 0.049 0.000 0.224 22 S C 1.738 176.452 174.600 0.190 0.000 1.029 22 S CA 0.659 58.890 58.200 0.053 0.000 0.946 22 S CB 0.316 63.663 63.200 0.245 0.000 0.797 22 S HN 0.490 nan 8.310 nan 0.000 0.504 23 G N 0.772 109.656 108.800 0.141 0.000 2.162 23 G HA2 -0.189 3.800 3.960 0.049 0.000 0.260 23 G HA3 -0.189 3.800 3.960 0.049 0.000 0.260 23 G C -0.171 174.882 174.900 0.255 0.000 0.976 23 G CA 0.506 45.722 45.100 0.195 0.000 0.655 23 G HN 0.558 nan 8.290 nan 0.000 0.533 24 E N -0.021 120.299 120.200 0.200 0.000 2.320 24 E HA 0.538 4.918 4.350 0.049 0.000 0.264 24 E C 0.208 176.864 176.600 0.093 0.000 0.923 24 E CA -0.473 56.019 56.400 0.153 0.000 0.796 24 E CB 0.897 30.660 29.700 0.104 0.000 1.262 24 E HN 0.081 nan 8.360 nan 0.000 0.428 25 T N 0.678 115.272 114.554 0.066 0.000 2.946 25 T HA 0.207 4.587 4.350 0.049 0.000 0.311 25 T C 0.078 174.794 174.700 0.027 0.000 1.063 25 T CA 0.027 62.150 62.100 0.038 0.000 1.139 25 T CB 0.239 69.125 68.868 0.030 0.000 0.994 25 T HN 0.087 nan 8.240 nan 0.000 0.547 26 V N 4.874 124.797 119.914 0.016 0.000 2.656 26 V HA 0.512 4.662 4.120 0.049 0.000 0.307 26 V C -0.079 176.017 176.094 0.004 0.000 1.051 26 V CA -0.985 61.319 62.300 0.007 0.000 0.893 26 V CB 2.132 33.951 31.823 -0.008 0.000 0.999 26 V HN 0.848 nan 8.190 nan 0.000 0.426 30 V N -1.050 118.944 119.914 0.133 0.000 3.046 30 V HA 0.917 5.067 4.120 0.049 0.000 0.316 30 V C -0.405 175.553 176.094 -0.226 0.000 1.104 30 V CA -1.016 61.329 62.300 0.075 0.000 1.006 30 V CB 1.595 33.449 31.823 0.052 0.000 1.058 30 V HN 1.500 nan 8.190 nan 0.000 0.440 31 L N 2.235 123.109 121.223 -0.582 0.000 2.290 31 L HA 0.502 4.872 4.340 0.049 0.000 0.284 31 L C 0.084 176.702 176.870 -0.420 0.000 1.078 31 L CA 0.340 54.693 54.840 -0.812 0.000 0.815 31 L CB 0.720 42.059 42.059 -1.200 0.000 1.162 31 L HN 0.917 nan 8.230 nan 0.000 0.435 32 D N 3.728 123.932 120.400 -0.328 0.000 2.344 32 D HA 0.005 4.675 4.640 0.049 0.000 0.253 32 D C 0.670 176.772 176.300 -0.330 0.000 1.255 32 D CA 0.041 53.899 54.000 -0.236 0.000 0.894 32 D CB 1.032 41.748 40.800 -0.139 0.000 1.067 32 D HN 0.554 nan 8.370 nan 0.000 0.492 33 Q N 1.959 121.572 119.800 -0.312 0.000 2.226 33 Q HA -0.125 4.245 4.340 0.049 0.000 0.204 33 Q C 1.890 177.754 176.000 -0.228 0.000 0.975 33 Q CA 0.722 56.299 55.803 -0.377 0.000 0.866 33 Q CB -0.032 28.574 28.738 -0.219 0.000 0.915 33 Q HN 0.651 nan 8.270 nan 0.000 0.440 34 S N 2.108 117.740 115.700 -0.115 0.000 2.361 34 S HA -0.169 4.331 4.470 0.049 0.000 0.214 34 S C 1.398 176.031 174.600 0.054 0.000 1.034 34 S CA 1.622 59.810 58.200 -0.020 0.000 1.025 34 S CB -0.497 62.693 63.200 -0.018 0.000 0.996 34 S HN 0.413 nan 8.310 nan 0.000 0.422 35 D N -0.479 119.941 120.400 0.033 0.000 2.339 35 D HA 0.022 4.691 4.640 0.049 0.000 0.217 35 D C 0.468 176.875 176.300 0.177 0.000 1.050 35 D CA 0.376 54.433 54.000 0.095 0.000 0.856 35 D CB -1.084 39.747 40.800 0.051 0.000 0.922 35 D HN 0.750 nan 8.370 nan 0.000 0.518 36 H N -0.588 118.451 119.070 -0.052 0.000 3.047 36 H HA -0.149 4.437 4.556 0.049 0.000 0.263 36 H C -0.635 174.654 175.328 -0.064 0.000 1.168 36 H CA 1.081 57.084 56.048 -0.075 0.000 1.152 36 H CB -1.593 28.149 29.762 -0.034 0.000 1.278 36 H HN 0.480 nan 8.280 nan 0.000 0.339 37 E N 0.527 120.732 120.200 0.009 0.000 2.398 37 E HA 0.466 4.846 4.350 0.049 0.000 0.263 37 E C 0.482 177.030 176.600 -0.086 0.000 1.046 37 E CA 0.277 56.664 56.400 -0.021 0.000 0.908 37 E CB 0.927 30.620 29.700 -0.012 0.000 0.963 37 E HN 0.374 nan 8.360 nan 0.000 0.431 38 A N 3.579 126.377 122.820 -0.037 0.000 2.274 38 A HA 0.411 4.760 4.320 0.049 0.000 0.309 38 A C -0.144 177.437 177.584 -0.005 0.000 1.226 38 A CA -0.561 51.468 52.037 -0.013 0.000 0.853 38 A CB 0.162 19.253 19.000 0.152 0.000 1.146 38 A HN 0.515 nan 8.150 nan 0.000 0.518 39 I N 3.536 124.095 120.570 -0.019 0.000 2.331 39 I HA 0.216 4.416 4.170 0.049 0.000 0.292 39 I C -0.189 175.943 176.117 0.025 0.000 0.998 39 I CA -0.321 60.977 61.300 -0.004 0.000 1.267 39 I CB 1.242 39.230 38.000 -0.021 0.000 1.386 39 I HN 0.509 nan 8.210 nan 0.000 0.476 40 I N 7.093 127.680 120.570 0.029 0.000 2.581 40 I HA -0.002 4.197 4.170 0.049 0.000 0.285 40 I C 1.319 177.458 176.117 0.036 0.000 1.129 40 I CA 0.424 61.746 61.300 0.037 0.000 1.397 40 I CB 0.470 38.490 38.000 0.033 0.000 1.399 40 I HN 0.680 nan 8.210 nan 0.000 0.537 41 I N 0.998 121.595 120.570 0.046 0.000 4.187 41 I HA 0.434 4.633 4.170 0.049 0.000 0.326 41 I C 0.135 176.287 176.117 0.057 0.000 1.302 41 I CA 0.214 61.542 61.300 0.047 0.000 1.196 41 I CB 0.525 38.556 38.000 0.052 0.000 1.095 41 I HN 0.414 nan 8.210 nan 0.000 0.411 42 D N 0.454 120.893 120.400 0.065 0.000 2.599 42 D HA 0.478 5.148 4.640 0.049 0.000 0.252 42 D C -1.580 174.764 176.300 0.074 0.000 1.232 42 D CA -0.269 53.784 54.000 0.087 0.000 0.819 42 D CB 2.200 43.077 40.800 0.129 0.000 1.401 42 D HN 0.250 nan 8.370 nan 0.000 0.429 43 Q N 0.799 120.653 119.800 0.091 0.000 2.438 43 Q HA 0.528 4.897 4.340 0.049 0.000 0.272 43 Q C -2.121 173.919 176.000 0.066 0.000 0.994 43 Q CA -0.699 55.138 55.803 0.058 0.000 0.887 43 Q CB 1.942 30.709 28.738 0.049 0.000 1.432 43 Q HN 0.258 nan 8.270 nan 0.000 0.392 44 V N 3.779 123.701 119.914 0.014 0.000 2.409 44 V HA 0.324 4.474 4.120 0.049 0.000 0.290 44 V C -0.451 175.648 176.094 0.009 0.000 1.017 44 V CA -0.693 61.608 62.300 0.002 0.000 0.841 44 V CB 1.538 33.308 31.823 -0.088 0.000 1.003 44 V HN 0.737 nan 8.190 nan 0.000 0.426 45 Q N 2.391 122.204 119.800 0.023 0.000 2.299 45 Q HA 0.375 4.744 4.340 0.049 0.000 0.246 45 Q C 0.391 176.402 176.000 0.017 0.000 0.935 45 Q CA -0.470 55.347 55.803 0.024 0.000 0.887 45 Q CB 1.687 30.441 28.738 0.026 0.000 1.223 45 Q HN 0.975 nan 8.270 nan 0.000 0.439 46 C N -0.429 118.889 119.300 0.030 0.000 2.641 46 C HA 0.408 4.897 4.460 0.049 0.000 0.318 46 C C 1.748 176.726 174.990 -0.021 0.000 1.490 46 C CA 0.072 59.095 59.018 0.009 0.000 2.260 46 C CB -0.105 27.678 27.740 0.073 0.000 2.103 46 C HN 0.997 nan 8.230 nan 0.000 0.641 47 T N -3.181 111.308 114.554 -0.107 0.000 3.092 47 T HA 0.172 4.552 4.350 0.049 0.000 0.258 47 T C 0.495 175.133 174.700 -0.103 0.000 1.031 47 T CA 0.010 62.052 62.100 -0.096 0.000 0.925 47 T CB -0.741 68.064 68.868 -0.105 0.000 1.036 47 T HN 0.785 nan 8.240 nan 0.000 0.544 48 H N 1.599 120.674 119.070 0.009 0.000 3.001 48 H HA 0.182 4.768 4.556 0.050 0.000 0.334 48 H C 1.055 176.386 175.328 0.004 0.000 1.034 48 H CA -0.179 55.874 56.048 0.008 0.000 1.420 48 H CB 0.469 30.236 29.762 0.008 0.000 1.405 48 H HN 0.295 nan 8.280 nan 0.000 0.593 54 A N 3.027 125.848 122.820 0.003 0.000 2.483 54 A HA 0.625 4.975 4.320 0.049 0.000 0.238 54 A C -1.999 175.593 177.584 0.015 0.000 1.070 54 A CA -0.698 51.343 52.037 0.007 0.000 0.770 54 A CB -0.325 18.683 19.000 0.014 0.000 1.008 54 A HN 0.298 nan 8.150 nan 0.000 0.497 55 P HA 0.272 nan 4.420 nan 0.000 0.281 55 P C -0.309 177.004 177.300 0.021 0.000 1.249 55 P CA -0.489 62.621 63.100 0.018 0.000 0.810 55 P CB 0.567 32.276 31.700 0.015 0.000 1.008 56 I N 0.980 121.564 120.570 0.023 0.000 2.826 56 I HA -0.027 4.173 4.170 0.049 0.000 0.295 56 I C 1.918 178.047 176.117 0.020 0.000 1.213 56 I CA 1.582 62.897 61.300 0.025 0.000 1.436 56 I CB -1.361 36.655 38.000 0.026 0.000 1.348 56 I HN 0.891 nan 8.210 nan 0.000 0.570 57 G N 4.516 113.328 108.800 0.019 0.000 2.234 57 G HA2 -0.205 3.785 3.960 0.049 0.000 0.260 57 G HA3 -0.205 3.785 3.960 0.049 0.000 0.260 57 G C 0.745 175.653 174.900 0.014 0.000 0.987 57 G CA 0.114 45.222 45.100 0.014 0.000 0.625 57 G HN 1.092 nan 8.290 nan 0.000 0.532 58 G N 0.241 109.052 108.800 0.018 0.000 2.484 58 G HA2 0.408 4.398 3.960 0.049 0.000 0.235 58 G HA3 0.408 4.398 3.960 0.049 0.000 0.235 58 G C 0.060 174.972 174.900 0.020 0.000 1.282 58 G CA 0.217 45.330 45.100 0.022 0.000 0.857 58 G HN 0.475 nan 8.290 nan 0.000 0.571 59 K N 1.305 121.718 120.400 0.022 0.000 2.244 59 K HA 0.390 4.740 4.320 0.049 0.000 0.260 59 K C -0.542 176.054 176.600 -0.007 0.000 0.951 59 K CA -0.519 55.772 56.287 0.006 0.000 0.826 59 K CB 2.242 34.742 32.500 0.000 0.000 1.108 59 K HN 0.281 nan 8.250 nan 0.000 0.433 60 L N 4.789 125.987 121.223 -0.042 0.000 2.295 60 L HA 0.403 4.773 4.340 0.049 0.000 0.285 60 L C -1.909 174.841 176.870 -0.201 0.000 1.035 60 L CA -2.150 52.602 54.840 -0.147 0.000 0.806 60 L CB 1.215 43.224 42.059 -0.083 0.000 1.214 60 L HN 0.396 nan 8.230 nan 0.000 0.426 64 A N 1.003 123.575 122.820 -0.414 0.000 2.671 64 A HA 0.440 4.790 4.320 0.049 0.000 0.265 64 A C 0.474 177.844 177.584 -0.356 0.000 1.148 64 A CA 0.506 52.282 52.037 -0.435 0.000 0.977 64 A CB 0.371 19.004 19.000 -0.612 0.000 1.242 64 A HN 0.457 nan 8.150 nan 0.000 0.591 65 S N -1.995 113.533 115.700 -0.287 0.000 2.638 65 S HA 0.637 5.136 4.470 0.049 0.000 0.302 65 S C 1.191 175.743 174.600 -0.080 0.000 1.096 65 S CA 0.065 58.146 58.200 -0.199 0.000 0.953 65 S CB 1.260 64.319 63.200 -0.235 0.000 1.107 65 S HN 0.659 nan 8.310 nan 0.000 0.503 66 G N 0.865 109.644 108.800 -0.034 0.000 2.459 66 G HA2 -0.006 3.983 3.960 0.049 0.000 0.217 66 G HA3 -0.006 3.983 3.960 0.049 0.000 0.217 66 G C 1.493 176.396 174.900 0.005 0.000 1.183 66 G CA 0.917 46.026 45.100 0.015 0.000 0.776 66 G HN 1.141 nan 8.290 nan 0.000 0.552 67 A N 0.884 123.706 122.820 0.003 0.000 1.877 67 A HA 0.160 4.509 4.320 0.049 0.000 0.216 67 A C 2.741 180.406 177.584 0.135 0.000 1.186 67 A CA 2.176 54.225 52.037 0.021 0.000 0.620 67 A CB -1.266 17.775 19.000 0.068 0.000 0.822 67 A HN 0.611 nan 8.150 nan 0.000 0.443 68 G N -0.081 108.788 108.800 0.114 0.000 2.553 68 G HA2 -0.313 3.677 3.960 0.049 0.000 0.218 68 G HA3 -0.313 3.677 3.960 0.049 0.000 0.218 68 G C 1.670 176.658 174.900 0.148 0.000 1.195 68 G CA 1.286 46.467 45.100 0.135 0.000 0.779 68 G HN 0.578 nan 8.290 nan 0.000 0.577 69 K N 0.639 121.081 120.400 0.069 0.000 2.217 69 K HA 0.166 4.515 4.320 0.049 0.000 0.202 69 K C 2.942 179.577 176.600 0.058 0.000 1.051 69 K CA 0.679 57.005 56.287 0.065 0.000 0.952 69 K CB -0.149 32.371 32.500 0.034 0.000 0.736 69 K HN 0.287 nan 8.250 nan 0.000 0.453 70 A N 1.237 124.065 122.820 0.013 0.000 1.883 70 A HA -0.170 4.180 4.320 0.049 0.000 0.217 70 A C 1.905 179.443 177.584 -0.077 0.000 1.186 70 A CA 1.374 53.368 52.037 -0.071 0.000 0.624 70 A CB -0.681 18.206 19.000 -0.188 0.000 0.822 70 A HN 0.153 nan 8.150 nan 0.000 0.444 71 F N -0.891 119.048 119.950 -0.018 0.000 2.102 71 F HA -0.114 4.444 4.527 0.051 0.000 0.298 71 F C 2.078 177.902 175.800 0.040 0.000 1.105 71 F CA 1.445 59.437 58.000 -0.013 0.000 1.239 71 F CB -0.733 38.260 39.000 -0.011 0.000 0.991 71 F HN 0.199 nan 8.300 nan 0.000 0.474 72 L N 0.239 121.612 121.223 0.250 0.000 2.127 72 L HA -0.146 4.224 4.340 0.049 0.000 0.211 72 L C 2.340 179.276 176.870 0.111 0.000 1.089 72 L CA 1.759 56.693 54.840 0.157 0.000 0.757 72 L CB -1.122 41.008 42.059 0.119 0.000 0.899 72 L HN 0.096 nan 8.230 nan 0.000 0.434 73 A N -1.678 121.201 122.820 0.099 0.000 2.121 73 A HA -0.159 4.190 4.320 0.049 0.000 0.218 73 A C 1.966 179.607 177.584 0.095 0.000 1.154 73 A CA 1.146 53.228 52.037 0.075 0.000 0.679 73 A CB -0.329 18.704 19.000 0.054 0.000 0.795 73 A HN 0.545 nan 8.150 nan 0.000 0.458 74 Q N -0.411 119.468 119.800 0.133 0.000 2.424 74 Q HA 0.247 4.617 4.340 0.049 0.000 0.204 74 Q C 0.548 176.632 176.000 0.140 0.000 0.933 74 Q CA 0.288 56.193 55.803 0.171 0.000 0.929 74 Q CB -0.246 28.632 28.738 0.233 0.000 1.037 74 Q HN 0.614 nan 8.270 nan 0.000 0.511 75 L N 1.207 122.498 121.223 0.113 0.000 2.439 75 L HA 0.226 4.596 4.340 0.049 0.000 0.259 75 L C 0.922 177.823 176.870 0.053 0.000 1.129 75 L CA -0.536 54.355 54.840 0.084 0.000 0.803 75 L CB 0.725 42.823 42.059 0.065 0.000 1.161 75 L HN 0.029 nan 8.230 nan 0.000 0.462 76 S N -0.287 115.435 115.700 0.037 0.000 2.624 76 S HA 0.098 4.598 4.470 0.049 0.000 0.263 76 S C 0.873 175.474 174.600 0.001 0.000 1.287 76 S CA -0.688 57.524 58.200 0.020 0.000 0.990 76 S CB 1.085 64.295 63.200 0.017 0.000 0.950 76 S HN 0.601 nan 8.310 nan 0.000 0.561 77 E N 0.962 121.159 120.200 -0.005 0.000 2.070 77 E HA -0.189 4.191 4.350 0.049 0.000 0.197 77 E C 1.883 178.457 176.600 -0.042 0.000 1.004 77 E CA 1.550 57.937 56.400 -0.021 0.000 0.805 77 E CB -0.227 29.463 29.700 -0.017 0.000 0.744 77 E HN 0.678 nan 8.360 nan 0.000 0.451 78 E N 0.952 121.133 120.200 -0.033 0.000 2.028 78 E HA -0.134 4.246 4.350 0.049 0.000 0.190 78 E C 2.181 178.748 176.600 -0.054 0.000 0.984 78 E CA 0.671 57.045 56.400 -0.043 0.000 0.800 78 E CB -0.383 29.305 29.700 -0.020 0.000 0.758 78 E HN 0.363 nan 8.360 nan 0.000 0.448 79 Q N 0.384 120.163 119.800 -0.035 0.000 2.096 79 Q HA -0.165 4.205 4.340 0.049 0.000 0.208 79 Q C 2.324 178.272 176.000 -0.086 0.000 0.993 79 Q CA 1.802 57.579 55.803 -0.044 0.000 0.862 79 Q CB -0.178 28.551 28.738 -0.014 0.000 0.915 79 Q HN 0.104 nan 8.270 nan 0.000 0.416 80 V N 0.087 119.954 119.914 -0.080 0.000 2.379 80 V HA -0.210 3.940 4.120 0.049 0.000 0.245 80 V C 2.172 178.178 176.094 -0.146 0.000 1.044 80 V CA 1.985 64.225 62.300 -0.100 0.000 1.036 80 V CB -0.719 31.069 31.823 -0.058 0.000 0.664 80 V HN 0.429 nan 8.190 nan 0.000 0.453 81 T N -0.045 114.407 114.554 -0.171 0.000 2.699 81 T HA -0.244 4.136 4.350 0.049 0.000 0.268 81 T C 1.911 176.355 174.700 -0.426 0.000 1.036 81 T CA 1.625 63.529 62.100 -0.326 0.000 1.147 81 T CB -0.209 68.484 68.868 -0.291 0.000 0.862 81 T HN 0.492 nan 8.240 nan 0.000 0.446 82 K N 0.606 120.883 120.400 -0.204 0.000 2.031 82 K HA 0.088 4.437 4.320 0.049 0.000 0.205 82 K C 2.358 178.919 176.600 -0.065 0.000 1.049 82 K CA 0.895 57.132 56.287 -0.083 0.000 0.939 82 K CB -0.416 32.064 32.500 -0.033 0.000 0.717 82 K HN 0.299 nan 8.250 nan 0.000 0.438 83 L N 1.220 122.369 121.223 -0.123 0.000 2.046 83 L HA -0.193 4.176 4.340 0.049 0.000 0.208 83 L C 2.374 179.189 176.870 -0.092 0.000 1.077 83 L CA 1.104 55.859 54.840 -0.141 0.000 0.747 83 L CB -0.480 41.416 42.059 -0.272 0.000 0.896 83 L HN 0.158 nan 8.230 nan 0.000 0.432 84 L N -1.530 119.628 121.223 -0.107 0.000 2.056 84 L HA -0.225 4.145 4.340 0.049 0.000 0.207 84 L C 2.447 179.324 176.870 0.012 0.000 1.078 84 L CA 1.286 56.078 54.840 -0.079 0.000 0.749 84 L CB -0.955 41.038 42.059 -0.109 0.000 0.901 84 L HN 0.329 nan 8.230 nan 0.000 0.433 85 H N -0.565 118.472 119.070 -0.056 0.000 2.422 85 H HA -0.157 4.429 4.556 0.050 0.000 0.298 85 H C 2.426 177.730 175.328 -0.041 0.000 1.098 85 H CA 1.005 57.026 56.048 -0.045 0.000 1.315 85 H CB 0.255 29.995 29.762 -0.037 0.000 1.382 85 H HN 0.202 nan 8.280 nan 0.000 0.523 86 R N -0.048 120.500 120.500 0.081 0.000 2.206 86 R HA -0.000 4.369 4.340 0.049 0.000 0.198 86 R C 1.252 177.558 176.300 0.011 0.000 0.986 86 R CA 0.368 56.487 56.100 0.033 0.000 1.029 86 R CB 0.527 30.841 30.300 0.023 0.000 0.966 86 R HN 0.049 nan 8.270 nan 0.000 0.487 87 K N -0.625 119.773 120.400 -0.003 0.000 2.399 87 K HA 0.218 4.567 4.320 0.049 0.000 0.196 87 K C 0.448 177.029 176.600 -0.033 0.000 1.103 87 K CA 0.772 57.053 56.287 -0.010 0.000 0.986 87 K CB 1.027 33.523 32.500 -0.007 0.000 0.952 87 K HN 0.300 nan 8.250 nan 0.000 0.541 88 G N 1.623 110.391 108.800 -0.052 0.000 2.888 88 G HA2 -0.257 3.732 3.960 0.049 0.000 0.441 88 G HA3 -0.257 3.732 3.960 0.049 0.000 0.441 88 G C -0.476 174.296 174.900 -0.214 0.000 1.461 88 G CA -0.537 44.511 45.100 -0.087 0.000 0.897 88 G HN 0.172 nan 8.290 nan 0.000 0.547 89 L N 0.975 122.046 121.223 -0.253 0.000 2.581 89 L HA 0.258 4.627 4.340 0.049 0.000 0.241 89 L C 0.680 177.432 176.870 -0.196 0.000 1.265 89 L CA -0.913 53.620 54.840 -0.510 0.000 0.954 89 L CB 0.765 42.636 42.059 -0.313 0.000 1.269 89 L HN 0.784 nan 8.230 nan 0.000 0.475 90 H N 2.116 121.081 119.070 -0.175 0.000 3.140 90 H HA 0.086 4.671 4.556 0.049 0.000 0.316 90 H C 0.365 175.704 175.328 0.019 0.000 0.986 90 H CA 0.383 56.381 56.048 -0.083 0.000 1.397 90 H CB 0.886 30.536 29.762 -0.186 0.000 1.377 90 H HN 0.561 nan 8.280 nan 0.000 0.585 91 A N 5.941 128.420 122.820 -0.570 0.000 2.506 91 A HA 0.166 4.516 4.320 0.049 0.000 0.320 91 A C 0.047 177.423 177.584 -0.346 0.000 1.424 91 A CA -0.570 51.306 52.037 -0.267 0.000 1.044 91 A CB -0.425 18.472 19.000 -0.172 0.000 1.140 91 A HN 0.903 nan 8.150 nan 0.000 0.538 92 Y N 2.165 122.489 120.300 0.041 0.000 2.242 92 Y HA -0.041 4.539 4.550 0.049 0.000 0.291 92 Y C 1.863 177.774 175.900 0.018 0.000 1.137 92 Y CA 1.906 60.085 58.100 0.132 0.000 1.181 92 Y CB 0.142 38.731 38.460 0.215 0.000 0.989 92 Y HN 0.692 nan 8.280 nan 0.000 0.527 93 T N -4.104 110.520 114.554 0.118 0.000 2.812 93 T HA 0.142 4.522 4.350 0.049 0.000 0.294 93 T C 0.616 175.277 174.700 -0.065 0.000 1.159 93 T CA -0.438 61.640 62.100 -0.037 0.000 1.008 93 T CB 0.967 69.730 68.868 -0.175 0.000 1.289 93 T HN 0.422 nan 8.240 nan 0.000 0.514 94 H N -0.290 118.797 119.070 0.028 0.000 2.545 94 H HA 0.186 4.769 4.556 0.046 0.000 0.282 94 H C 1.519 176.858 175.328 0.018 0.000 1.020 94 H CA 0.912 56.970 56.048 0.017 0.000 1.243 94 H CB -0.266 29.500 29.762 0.007 0.000 1.377 94 H HN 0.687 nan 8.280 nan 0.000 0.581 95 A N 1.372 124.073 122.820 -0.198 0.000 2.147 95 A HA 0.082 4.431 4.320 0.049 0.000 0.211 95 A C 1.066 178.642 177.584 -0.014 0.000 1.160 95 A CA -0.010 51.995 52.037 -0.053 0.000 0.781 95 A CB -0.279 18.641 19.000 -0.134 0.000 0.842 95 A HN 0.341 nan 8.150 nan 0.000 0.475 96 T N 1.726 116.287 114.554 0.011 0.000 2.891 96 T HA 0.187 4.566 4.350 0.049 0.000 0.296 96 T C 0.140 174.908 174.700 0.113 0.000 1.025 96 T CA 0.389 62.539 62.100 0.082 0.000 1.149 96 T CB -0.019 68.950 68.868 0.168 0.000 1.007 96 T HN 0.260 nan 8.240 nan 0.000 0.528 97 L N 4.395 125.698 121.223 0.134 0.000 2.433 97 L HA 0.175 4.544 4.340 0.049 0.000 0.284 97 L C 1.401 178.383 176.870 0.186 0.000 1.120 97 L CA -0.432 54.505 54.840 0.161 0.000 0.879 97 L CB 0.057 42.200 42.059 0.140 0.000 1.232 97 L HN 0.627 nan 8.230 nan 0.000 0.454 98 V N -0.944 119.053 119.914 0.138 0.000 3.578 98 V HA 0.152 4.302 4.120 0.049 0.000 0.290 98 V C 0.925 177.024 176.094 0.009 0.000 1.376 98 V CA -0.089 62.252 62.300 0.068 0.000 1.083 98 V CB 0.750 32.600 31.823 0.045 0.000 0.911 98 V HN 0.620 nan 8.190 nan 0.000 0.433 99 S N 1.157 116.859 115.700 0.003 0.000 2.480 99 S HA 0.538 5.038 4.470 0.049 0.000 0.286 99 S C -1.477 173.059 174.600 -0.106 0.000 1.180 99 S CA -1.029 57.084 58.200 -0.145 0.000 1.075 99 S CB 1.661 64.561 63.200 -0.501 0.000 0.996 99 S HN 0.191 nan 8.310 nan 0.000 0.487 100 P HA -0.081 nan 4.420 nan 0.000 0.219 100 P C 1.641 178.908 177.300 -0.055 0.000 1.150 100 P CA 0.592 63.654 63.100 -0.064 0.000 0.814 100 P CB 0.005 31.664 31.700 -0.069 0.000 0.787 101 V N -0.771 119.083 119.914 -0.100 0.000 2.358 101 V HA -0.289 3.861 4.120 0.049 0.000 0.246 101 V C 1.949 178.071 176.094 0.047 0.000 1.047 101 V CA 1.957 64.228 62.300 -0.048 0.000 1.035 101 V CB -1.361 30.427 31.823 -0.058 0.000 0.658 101 V HN 0.185 nan 8.190 nan 0.000 0.452 102 H N -0.645 118.430 119.070 0.009 0.000 2.321 102 H HA -0.121 4.469 4.556 0.057 0.000 0.300 102 H C 2.217 177.555 175.328 0.016 0.000 1.087 102 H CA 1.588 57.644 56.048 0.014 0.000 1.319 102 H CB 0.007 29.780 29.762 0.018 0.000 1.379 102 H HN 0.469 nan 8.280 nan 0.000 0.501 103 L N 1.615 122.924 121.223 0.144 0.000 2.017 103 L HA -0.172 4.198 4.340 0.049 0.000 0.208 103 L C 1.927 178.833 176.870 0.061 0.000 1.073 103 L CA 1.761 56.656 54.840 0.092 0.000 0.745 103 L CB -0.305 41.799 42.059 0.075 0.000 0.894 103 L HN 0.028 nan 8.230 nan 0.000 0.432 104 K N -0.748 119.677 120.400 0.041 0.000 2.103 104 K HA -0.239 4.110 4.320 0.049 0.000 0.207 104 K C 2.071 178.691 176.600 0.033 0.000 1.048 104 K CA 1.455 57.757 56.287 0.025 0.000 0.930 104 K CB -0.192 32.311 32.500 0.006 0.000 0.716 104 K HN 0.259 nan 8.250 nan 0.000 0.444 105 E N 1.663 121.893 120.200 0.050 0.000 2.077 105 E HA -0.227 4.153 4.350 0.049 0.000 0.193 105 E C 1.515 178.133 176.600 0.031 0.000 0.989 105 E CA 1.784 58.211 56.400 0.044 0.000 0.800 105 E CB -0.336 29.402 29.700 0.063 0.000 0.746 105 E HN 0.227 nan 8.360 nan 0.000 0.452 106 D N -0.782 119.642 120.400 0.040 0.000 2.117 106 D HA -0.124 4.546 4.640 0.049 0.000 0.197 106 D C 1.992 178.302 176.300 0.017 0.000 0.987 106 D CA 1.347 55.364 54.000 0.028 0.000 0.829 106 D CB -0.085 40.736 40.800 0.035 0.000 0.961 106 D HN 0.254 nan 8.370 nan 0.000 0.460 107 L N -0.011 121.227 121.223 0.024 0.000 2.046 107 L HA -0.106 4.264 4.340 0.049 0.000 0.208 107 L C 2.636 179.511 176.870 0.009 0.000 1.077 107 L CA 1.035 55.887 54.840 0.021 0.000 0.747 107 L CB -0.707 41.370 42.059 0.030 0.000 0.896 107 L HN 0.081 nan 8.230 nan 0.000 0.432 108 A N -0.372 122.453 122.820 0.008 0.000 1.883 108 A HA -0.237 4.112 4.320 0.049 0.000 0.217 108 A C 2.277 179.851 177.584 -0.016 0.000 1.186 108 A CA 1.465 53.502 52.037 0.000 0.000 0.624 108 A CB -0.457 18.546 19.000 0.005 0.000 0.822 108 A HN 0.376 nan 8.150 nan 0.000 0.444 109 Q N -0.489 119.298 119.800 -0.021 0.000 2.124 109 Q HA -0.117 4.253 4.340 0.049 0.000 0.202 109 Q C 2.217 178.159 176.000 -0.096 0.000 0.977 109 Q CA 1.966 57.740 55.803 -0.048 0.000 0.850 109 Q CB -1.179 27.538 28.738 -0.036 0.000 0.901 109 Q HN 0.690 nan 8.270 nan 0.000 0.429 110 T N 0.905 115.412 114.554 -0.079 0.000 2.708 110 T HA -0.124 4.255 4.350 0.049 0.000 0.266 110 T C 1.885 176.534 174.700 -0.086 0.000 1.037 110 T CA 1.186 63.221 62.100 -0.109 0.000 1.146 110 T CB -0.068 68.777 68.868 -0.038 0.000 0.865 110 T HN 0.285 nan 8.240 nan 0.000 0.435 111 R N 0.723 121.201 120.500 -0.037 0.000 2.081 111 R HA -0.029 4.340 4.340 0.049 0.000 0.235 111 R C 2.582 178.862 176.300 -0.034 0.000 1.131 111 R CA 1.231 57.322 56.100 -0.015 0.000 0.960 111 R CB -0.175 30.126 30.300 0.002 0.000 0.856 111 R HN 0.327 nan 8.270 nan 0.000 0.436 112 K N 1.276 121.647 120.400 -0.048 0.000 2.025 112 K HA -0.168 4.181 4.320 0.049 0.000 0.207 112 K C 2.117 178.681 176.600 -0.060 0.000 1.049 112 K CA 1.576 57.835 56.287 -0.046 0.000 0.933 112 K CB 0.058 32.532 32.500 -0.043 0.000 0.714 112 K HN 0.145 nan 8.250 nan 0.000 0.438 113 R N -1.207 119.218 120.500 -0.125 0.000 2.276 113 R HA 0.108 4.477 4.340 0.049 0.000 0.196 113 R C 1.065 177.323 176.300 -0.071 0.000 0.961 113 R CA 0.929 56.938 56.100 -0.151 0.000 1.024 113 R CB 0.235 30.314 30.300 -0.369 0.000 0.940 113 R HN 0.318 nan 8.270 nan 0.000 0.480 114 G N 0.653 109.417 108.800 -0.061 0.000 2.176 114 G HA2 -0.311 3.679 3.960 0.049 0.000 0.253 114 G HA3 -0.311 3.679 3.960 0.049 0.000 0.253 114 G C -0.196 174.794 174.900 0.149 0.000 0.979 114 G CA 0.531 45.667 45.100 0.060 0.000 0.641 114 G HN 0.629 nan 8.290 nan 0.000 0.530 115 Y N -0.135 120.179 120.300 0.023 0.000 2.544 115 Y HA 0.766 5.334 4.550 0.031 0.000 0.342 115 Y C -0.041 175.888 175.900 0.049 0.000 1.062 115 Y CA -1.092 57.022 58.100 0.024 0.000 1.023 115 Y CB 0.735 39.203 38.460 0.015 0.000 1.308 115 Y HN 0.646 nan 8.280 nan 0.000 0.457 116 S N 2.459 118.262 115.700 0.173 0.000 2.632 116 S HA 0.709 5.209 4.470 0.049 0.000 0.271 116 S C -1.212 173.607 174.600 0.365 0.000 1.260 116 S CA -0.440 57.847 58.200 0.145 0.000 1.010 116 S CB 1.577 64.827 63.200 0.083 0.000 0.965 116 S HN 0.820 nan 8.310 nan 0.000 0.534 117 F N 1.858 121.863 119.950 0.092 0.000 2.745 117 F HA 0.390 4.930 4.527 0.022 0.000 0.343 117 F C -1.234 174.589 175.800 0.040 0.000 1.196 117 F CA -1.625 56.444 58.000 0.115 0.000 1.021 117 F CB 1.352 40.457 39.000 0.174 0.000 1.297 117 F HN 0.742 nan 8.300 nan 0.000 0.486 118 D N 4.148 124.496 120.400 -0.087 0.000 2.339 118 D HA 0.141 4.811 4.640 0.049 0.000 0.241 118 D C -0.957 175.007 176.300 -0.560 0.000 1.183 118 D CA 0.215 54.049 54.000 -0.277 0.000 0.859 118 D CB 0.657 41.386 40.800 -0.117 0.000 1.067 118 D HN 0.445 nan 8.370 nan 0.000 0.484 119 D N 3.796 123.760 120.400 -0.726 0.000 2.505 119 D HA 0.108 4.778 4.640 0.049 0.000 0.242 119 D C -0.242 175.866 176.300 -0.320 0.000 1.136 119 D CA -0.274 53.296 54.000 -0.716 0.000 0.954 119 D CB -0.206 40.037 40.800 -0.928 0.000 1.002 119 D HN 0.527 nan 8.370 nan 0.000 0.512 120 E N 1.102 121.168 120.200 -0.223 0.000 2.539 120 E HA -0.283 4.097 4.350 0.049 0.000 0.253 120 E C 0.402 176.901 176.600 -0.168 0.000 1.145 120 E CA 0.527 56.828 56.400 -0.165 0.000 0.738 120 E CB -0.790 28.825 29.700 -0.142 0.000 1.308 120 E HN 0.643 nan 8.360 nan 0.000 0.409 121 E N -0.762 119.346 120.200 -0.154 0.000 2.299 121 E HA -0.107 4.273 4.350 0.049 0.000 0.193 121 E C 1.741 178.317 176.600 -0.039 0.000 0.998 121 E CA 0.799 57.138 56.400 -0.101 0.000 0.851 121 E CB 0.038 29.667 29.700 -0.118 0.000 0.795 121 E HN 0.324 nan 8.360 nan 0.000 0.492 122 H N -0.145 118.791 119.070 -0.223 0.000 2.506 122 H HA 0.432 5.017 4.556 0.048 0.000 0.289 122 H C -0.531 174.673 175.328 -0.206 0.000 1.009 122 H CA 0.828 56.663 56.048 -0.355 0.000 1.303 122 H CB 0.712 30.235 29.762 -0.398 0.000 1.453 122 H HN 0.042 nan 8.280 nan 0.000 0.526 123 A N 0.341 123.065 122.820 -0.160 0.000 2.547 123 A HA 0.439 4.789 4.320 0.049 0.000 0.297 123 A C -1.334 176.175 177.584 -0.126 0.000 1.056 123 A CA -0.738 51.193 52.037 -0.176 0.000 0.688 123 A CB 0.607 19.435 19.000 -0.287 0.000 1.282 123 A HN 0.168 nan 8.150 nan 0.000 0.400 124 L N 1.724 122.888 121.223 -0.099 0.000 2.559 124 L HA 0.346 4.716 4.340 0.049 0.000 0.282 124 L C 1.630 178.461 176.870 -0.064 0.000 1.232 124 L CA 2.594 57.386 54.840 -0.079 0.000 0.885 124 L CB 0.578 42.616 42.059 -0.036 0.000 1.131 124 L HN 1.778 nan 8.230 nan 0.000 0.498 125 G N 2.773 111.542 108.800 -0.052 0.000 2.234 125 G HA2 -0.295 3.694 3.960 0.049 0.000 0.260 125 G HA3 -0.295 3.694 3.960 0.049 0.000 0.260 125 G C -0.255 174.610 174.900 -0.059 0.000 0.987 125 G CA 0.206 45.279 45.100 -0.045 0.000 0.625 125 G HN 0.540 nan 8.290 nan 0.000 0.532 126 L N 1.320 122.496 121.223 -0.078 0.000 2.272 126 L HA 0.841 5.210 4.340 0.049 0.000 0.289 126 L C 0.281 177.104 176.870 -0.079 0.000 1.032 126 L CA -1.030 53.761 54.840 -0.082 0.000 0.810 126 L CB 0.991 42.987 42.059 -0.104 0.000 1.205 126 L HN 0.229 nan 8.230 nan 0.000 0.422 127 R N 3.763 124.229 120.500 -0.058 0.000 2.711 127 R HA 0.806 5.176 4.340 0.049 0.000 0.284 127 R C -1.357 174.940 176.300 -0.004 0.000 0.968 127 R CA -0.568 55.520 56.100 -0.020 0.000 0.924 127 R CB 1.657 32.000 30.300 0.071 0.000 1.162 127 R HN 0.700 nan 8.270 nan 0.000 0.465 128 C N 2.528 121.859 119.300 0.052 0.000 2.888 128 C HA 0.602 5.092 4.460 0.049 0.000 0.308 128 C C -1.246 173.853 174.990 0.182 0.000 1.213 128 C CA -0.952 58.102 59.018 0.060 0.000 1.461 128 C CB 1.403 29.158 27.740 0.026 0.000 1.934 128 C HN 0.585 nan 8.230 nan 0.000 0.474 129 L N 2.314 123.609 121.223 0.121 0.000 2.386 129 L HA 0.882 5.252 4.340 0.049 0.000 0.271 129 L C 0.141 177.068 176.870 0.095 0.000 0.993 129 L CA 0.077 55.010 54.840 0.155 0.000 0.819 129 L CB 1.652 43.721 42.059 0.017 0.000 1.294 129 L HN 0.975 nan 8.230 nan 0.000 0.414 130 A N 2.220 125.113 122.820 0.122 0.000 2.572 130 A HA 1.013 5.362 4.320 0.049 0.000 0.295 130 A C -1.545 176.060 177.584 0.035 0.000 1.072 130 A CA -0.187 51.871 52.037 0.036 0.000 0.691 130 A CB 1.906 20.900 19.000 -0.010 0.000 1.291 130 A HN 0.843 nan 8.150 nan 0.000 0.404 131 A N 0.061 122.854 122.820 -0.046 0.000 2.515 131 A HA 0.654 5.004 4.320 0.049 0.000 0.298 131 A C -0.393 177.059 177.584 -0.220 0.000 1.059 131 A CA -0.412 51.590 52.037 -0.058 0.000 0.698 131 A CB 0.651 19.665 19.000 0.022 0.000 1.289 131 A HN 1.310 nan 8.150 nan 0.000 0.404 132 C N 0.790 119.913 119.300 -0.296 0.000 2.580 132 C HA 0.582 5.072 4.460 0.049 0.000 0.371 132 C C 0.343 174.991 174.990 -0.570 0.000 1.308 132 C CA -0.024 58.611 59.018 -0.637 0.000 2.428 132 C CB -0.377 26.798 27.740 -0.942 0.000 2.529 132 C HN 0.606 nan 8.230 nan 0.000 0.657 133 I N 1.361 121.445 120.570 -0.810 0.000 2.433 133 I HA 0.458 4.658 4.170 0.049 0.000 0.292 133 I C -0.798 174.766 176.117 -0.922 0.000 1.001 133 I CA -0.015 60.876 61.300 -0.681 0.000 1.119 133 I CB 1.007 38.574 38.000 -0.722 0.000 1.289 133 I HN 0.441 nan 8.210 nan 0.000 0.438 134 F N 3.592 123.393 119.950 -0.249 0.000 2.508 134 F HA 0.357 4.912 4.527 0.046 0.000 0.325 134 F C 0.344 176.238 175.800 0.156 0.000 1.090 134 F CA -0.738 57.248 58.000 -0.022 0.000 0.945 134 F CB 1.362 40.372 39.000 0.015 0.000 1.156 134 F HN 0.477 nan 8.300 nan 0.000 0.463 135 D N 0.562 121.200 120.400 0.397 0.000 2.507 135 D HA 0.074 4.744 4.640 0.049 0.000 0.280 135 D C 0.929 177.369 176.300 0.234 0.000 1.219 135 D CA -0.349 53.757 54.000 0.176 0.000 1.085 135 D CB 0.139 40.890 40.800 -0.080 0.000 1.134 135 D HN 0.592 nan 8.370 nan 0.000 0.583 136 E N -0.538 119.746 120.200 0.141 0.000 2.418 136 E HA -0.196 4.184 4.350 0.049 0.000 0.197 136 E C 0.740 177.277 176.600 -0.106 0.000 1.026 136 E CA 0.910 57.306 56.400 -0.007 0.000 0.862 136 E CB -0.785 28.858 29.700 -0.095 0.000 0.799 136 E HN 0.657 nan 8.360 nan 0.000 0.518 137 H N 0.662 119.828 119.070 0.160 0.000 2.524 137 H HA 0.308 4.893 4.556 0.049 0.000 0.280 137 H C 0.093 175.511 175.328 0.151 0.000 1.018 137 H CA -0.300 55.825 56.048 0.130 0.000 1.165 137 H CB 0.310 30.138 29.762 0.110 0.000 1.411 137 H HN -0.119 nan 8.280 nan 0.000 0.569 138 R N 1.179 121.834 120.500 0.258 0.000 3.758 138 R HA -0.147 4.222 4.340 0.049 0.000 0.299 138 R C -0.989 175.597 176.300 0.477 0.000 1.182 138 R CA 0.362 56.639 56.100 0.295 0.000 0.809 138 R CB -1.632 28.726 30.300 0.097 0.000 1.249 138 R HN 0.515 nan 8.270 nan 0.000 0.497 139 E N 1.456 121.900 120.200 0.407 0.000 2.259 139 E HA 0.227 4.606 4.350 0.049 0.000 0.281 139 E C -2.072 174.667 176.600 0.231 0.000 1.027 139 E CA -2.045 54.549 56.400 0.323 0.000 0.838 139 E CB 0.937 30.789 29.700 0.254 0.000 1.066 139 E HN 0.052 nan 8.360 nan 0.000 0.401 140 P HA 0.034 nan 4.420 nan 0.000 0.274 140 P C 0.023 177.325 177.300 0.003 0.000 1.291 140 P CA -0.050 62.796 63.100 -0.423 0.000 0.815 140 P CB -0.230 31.265 31.700 -0.342 0.000 0.897 141 F N 2.395 122.281 119.950 -0.107 0.000 2.721 141 F HA 0.674 5.232 4.527 0.052 0.000 0.301 141 F C 0.114 175.965 175.800 0.085 0.000 1.096 141 F CA -0.819 57.174 58.000 -0.012 0.000 1.308 141 F CB 0.173 39.099 39.000 -0.124 0.000 1.086 141 F HN 0.311 nan 8.300 nan 0.000 0.587 142 A N 0.509 123.080 122.820 -0.416 0.000 2.609 142 A HA 0.892 5.241 4.320 0.049 0.000 0.291 142 A C -1.477 175.820 177.584 -0.479 0.000 1.096 142 A CA -0.415 51.498 52.037 -0.206 0.000 0.684 142 A CB 0.773 19.557 19.000 -0.360 0.000 1.282 142 A HN 0.764 nan 8.150 nan 0.000 0.412 143 A N 0.372 122.975 122.820 -0.362 0.000 2.435 143 A HA 0.799 5.149 4.320 0.049 0.000 0.304 143 A C -0.966 176.490 177.584 -0.214 0.000 1.064 143 A CA -0.416 51.334 52.037 -0.479 0.000 0.727 143 A CB 0.839 19.430 19.000 -0.682 0.000 1.284 143 A HN 0.794 nan 8.150 nan 0.000 0.415 144 I N 1.835 122.300 120.570 -0.175 0.000 2.460 144 I HA 0.486 4.686 4.170 0.049 0.000 0.298 144 I C 0.440 176.520 176.117 -0.062 0.000 0.989 144 I CA -0.322 60.925 61.300 -0.088 0.000 1.173 144 I CB 2.132 40.091 38.000 -0.068 0.000 1.338 144 I HN 0.745 nan 8.210 nan 0.000 0.456 145 S N 6.214 121.896 115.700 -0.029 0.000 2.542 145 S HA 0.725 5.224 4.470 0.049 0.000 0.293 145 S C -0.802 173.802 174.600 0.006 0.000 1.089 145 S CA -0.825 57.371 58.200 -0.006 0.000 0.961 145 S CB 1.941 65.142 63.200 0.001 0.000 1.062 145 S HN 0.444 nan 8.310 nan 0.000 0.483 146 I N 2.203 122.783 120.570 0.017 0.000 2.354 146 I HA 0.456 4.656 4.170 0.049 0.000 0.292 146 I C -0.465 175.644 176.117 -0.014 0.000 0.989 146 I CA -0.376 60.937 61.300 0.023 0.000 1.188 146 I CB 1.898 39.944 38.000 0.077 0.000 1.342 146 I HN 0.645 nan 8.210 nan 0.000 0.457 147 S N 3.714 119.402 115.700 -0.020 0.000 2.614 147 S HA 0.892 5.391 4.470 0.049 0.000 0.288 147 S C -0.173 174.396 174.600 -0.051 0.000 1.137 147 S CA -0.740 57.440 58.200 -0.034 0.000 0.992 147 S CB 2.165 65.358 63.200 -0.012 0.000 1.026 147 S HN 0.951 nan 8.310 nan 0.000 0.486 148 G N 2.285 111.034 108.800 -0.084 0.000 2.495 148 G HA2 0.651 4.641 3.960 0.049 0.000 0.294 148 G HA3 0.651 4.641 3.960 0.049 0.000 0.294 148 G C -3.605 171.233 174.900 -0.104 0.000 1.397 148 G CA -0.951 44.094 45.100 -0.092 0.000 0.790 148 G HN 0.408 nan 8.290 nan 0.000 0.486 149 P HA 0.226 nan 4.420 nan 0.000 0.275 149 P C 1.474 178.721 177.300 -0.088 0.000 1.228 149 P CA -0.478 62.571 63.100 -0.086 0.000 0.786 149 P CB 1.053 32.702 31.700 -0.085 0.000 0.927 150 I N 0.507 121.042 120.570 -0.058 0.000 2.530 150 I HA -0.232 3.967 4.170 0.049 0.000 0.257 150 I C 1.816 177.913 176.117 -0.034 0.000 1.179 150 I CA 1.921 63.201 61.300 -0.034 0.000 1.440 150 I CB -1.110 36.884 38.000 -0.010 0.000 1.087 150 I HN 0.249 nan 8.210 nan 0.000 0.440 151 S N 1.315 116.988 115.700 -0.045 0.000 2.447 151 S HA -0.064 4.435 4.470 0.049 0.000 0.233 151 S C 2.051 176.621 174.600 -0.050 0.000 1.006 151 S CA 0.710 58.885 58.200 -0.042 0.000 0.957 151 S CB -0.295 62.877 63.200 -0.048 0.000 0.773 151 S HN 0.632 nan 8.310 nan 0.000 0.507 152 R N -0.145 120.310 120.500 -0.076 0.000 2.310 152 R HA 0.431 4.800 4.340 0.049 0.000 0.199 152 R C 0.170 176.443 176.300 -0.044 0.000 0.891 152 R CA 0.192 56.254 56.100 -0.063 0.000 1.060 152 R CB 0.179 30.402 30.300 -0.129 0.000 1.188 152 R HN 0.390 nan 8.270 nan 0.000 0.607 153 I N 3.656 124.135 120.570 -0.152 0.000 2.213 153 I HA 0.037 4.237 4.170 0.049 0.000 0.295 153 I C 0.370 176.440 176.117 -0.078 0.000 1.172 153 I CA -0.151 60.993 61.300 -0.261 0.000 1.443 153 I CB 0.094 37.815 38.000 -0.465 0.000 1.491 153 I HN 0.104 nan 8.210 nan 0.000 0.652 154 T N -1.386 113.170 114.554 0.003 0.000 2.874 154 T HA 0.193 4.572 4.350 0.049 0.000 0.281 154 T C 0.922 175.646 174.700 0.040 0.000 0.994 154 T CA -0.763 61.355 62.100 0.030 0.000 1.015 154 T CB 1.778 70.669 68.868 0.037 0.000 1.028 154 T HN 0.276 nan 8.240 nan 0.000 0.523 155 D N 0.894 121.322 120.400 0.047 0.000 2.149 155 D HA -0.143 4.527 4.640 0.049 0.000 0.198 155 D C 1.895 178.207 176.300 0.021 0.000 0.990 155 D CA 1.535 55.563 54.000 0.046 0.000 0.839 155 D CB -0.285 40.550 40.800 0.059 0.000 0.948 155 D HN 0.864 nan 8.370 nan 0.000 0.460 156 D N 0.236 120.652 120.400 0.027 0.000 2.350 156 D HA -0.156 4.514 4.640 0.049 0.000 0.216 156 D C 1.406 177.718 176.300 0.021 0.000 0.968 156 D CA 0.479 54.490 54.000 0.019 0.000 0.894 156 D CB -0.115 40.696 40.800 0.019 0.000 0.909 156 D HN 0.209 nan 8.370 nan 0.000 0.520 157 R N -0.028 120.505 120.500 0.056 0.000 2.397 157 R HA 0.177 4.546 4.340 0.049 0.000 0.241 157 R C 2.126 178.521 176.300 0.158 0.000 0.914 157 R CA -0.128 56.045 56.100 0.122 0.000 1.071 157 R CB 0.682 31.149 30.300 0.278 0.000 1.116 157 R HN 0.003 nan 8.270 nan 0.000 0.524 158 V N 0.532 120.439 119.914 -0.011 0.000 2.287 158 V HA -0.276 3.874 4.120 0.049 0.000 0.248 158 V C 2.054 178.007 176.094 -0.236 0.000 1.053 158 V CA 2.262 64.432 62.300 -0.217 0.000 1.027 158 V CB -0.409 31.110 31.823 -0.508 0.000 0.646 158 V HN 0.319 nan 8.190 nan 0.000 0.447 159 T N -0.767 113.704 114.554 -0.138 0.000 2.708 159 T HA -0.236 4.143 4.350 0.049 0.000 0.266 159 T C 1.909 176.495 174.700 -0.191 0.000 1.037 159 T CA 1.831 63.858 62.100 -0.122 0.000 1.146 159 T CB -0.221 68.635 68.868 -0.019 0.000 0.865 159 T HN 0.647 nan 8.240 nan 0.000 0.435 160 E N -0.176 119.939 120.200 -0.142 0.000 2.058 160 E HA -0.151 4.228 4.350 0.049 0.000 0.194 160 E C 1.863 178.307 176.600 -0.260 0.000 0.997 160 E CA 1.198 57.484 56.400 -0.191 0.000 0.801 160 E CB -0.212 29.363 29.700 -0.207 0.000 0.746 160 E HN 0.513 nan 8.360 nan 0.000 0.450 161 F N 0.441 120.244 119.950 -0.246 0.000 2.134 161 F HA -0.039 4.512 4.527 0.041 0.000 0.299 161 F C 2.421 177.995 175.800 -0.378 0.000 1.097 161 F CA 1.342 59.190 58.000 -0.254 0.000 1.264 161 F CB -0.740 38.127 39.000 -0.223 0.000 1.001 161 F HN 0.158 nan 8.300 nan 0.000 0.479 162 G N -0.217 108.274 108.800 -0.514 0.000 2.446 162 G HA2 -0.115 3.874 3.960 0.049 0.000 0.217 162 G HA3 -0.115 3.874 3.960 0.049 0.000 0.217 162 G C 1.184 175.819 174.900 -0.442 0.000 1.168 162 G CA 0.620 45.086 45.100 -1.057 0.000 0.771 162 G HN 0.518 nan 8.290 nan 0.000 0.551 166 I N 1.159 121.727 120.570 -0.002 0.000 2.151 166 I HA -0.280 3.920 4.170 0.049 0.000 0.243 166 I C 2.340 178.465 176.117 0.013 0.000 1.080 166 I CA 2.618 63.936 61.300 0.030 0.000 1.339 166 I CB -0.284 37.746 38.000 0.050 0.000 1.039 166 I HN 0.333 nan 8.210 nan 0.000 0.409 167 K N 1.089 121.485 120.400 -0.006 0.000 2.057 167 K HA -0.181 4.169 4.320 0.049 0.000 0.206 167 K C 2.216 178.813 176.600 -0.004 0.000 1.050 167 K CA 1.441 57.724 56.287 -0.007 0.000 0.935 167 K CB -0.112 32.375 32.500 -0.022 0.000 0.715 167 K HN 0.295 nan 8.250 nan 0.000 0.439 168 A N 1.188 124.000 122.820 -0.013 0.000 1.883 168 A HA -0.137 4.213 4.320 0.049 0.000 0.217 168 A C 2.344 179.921 177.584 -0.012 0.000 1.186 168 A CA 2.026 54.054 52.037 -0.015 0.000 0.624 168 A CB -0.870 18.116 19.000 -0.023 0.000 0.822 168 A HN 0.494 nan 8.150 nan 0.000 0.444 169 A N -0.201 122.609 122.820 -0.017 0.000 1.877 169 A HA -0.170 4.180 4.320 0.049 0.000 0.216 169 A C 2.135 179.724 177.584 0.008 0.000 1.186 169 A CA 2.059 54.077 52.037 -0.031 0.000 0.620 169 A CB -0.529 18.446 19.000 -0.041 0.000 0.822 169 A HN 0.588 nan 8.150 nan 0.000 0.443 170 K N 0.006 120.425 120.400 0.032 0.000 2.044 170 K HA -0.255 4.095 4.320 0.049 0.000 0.210 170 K C 1.860 178.490 176.600 0.050 0.000 1.049 170 K CA 2.018 58.335 56.287 0.050 0.000 0.927 170 K CB -0.279 32.243 32.500 0.037 0.000 0.713 170 K HN 0.627 nan 8.250 nan 0.000 0.443 171 E N -0.011 120.210 120.200 0.034 0.000 2.118 171 E HA -0.168 4.212 4.350 0.049 0.000 0.195 171 E C 1.991 178.627 176.600 0.060 0.000 0.992 171 E CA 1.461 57.885 56.400 0.039 0.000 0.804 171 E CB 0.059 29.773 29.700 0.023 0.000 0.741 171 E HN 0.170 nan 8.360 nan 0.000 0.458 172 V N 0.896 120.843 119.914 0.055 0.000 2.379 172 V HA -0.215 3.935 4.120 0.049 0.000 0.245 172 V C 2.289 178.476 176.094 0.154 0.000 1.044 172 V CA 1.985 64.337 62.300 0.086 0.000 1.036 172 V CB -0.730 31.114 31.823 0.035 0.000 0.664 172 V HN 0.296 nan 8.190 nan 0.000 0.453 173 T N 0.812 115.440 114.554 0.123 0.000 2.665 173 T HA -0.184 4.195 4.350 0.049 0.000 0.268 173 T C 1.896 176.736 174.700 0.234 0.000 1.035 173 T CA 1.765 63.986 62.100 0.203 0.000 1.151 173 T CB -0.335 68.642 68.868 0.182 0.000 0.862 173 T HN 0.289 nan 8.240 nan 0.000 0.438 174 L N 0.618 121.932 121.223 0.151 0.000 2.027 174 L HA -0.077 4.292 4.340 0.049 0.000 0.206 174 L C 3.110 180.051 176.870 0.118 0.000 1.074 174 L CA 1.201 56.112 54.840 0.118 0.000 0.745 174 L CB -0.807 41.297 42.059 0.075 0.000 0.898 174 L HN 0.244 nan 8.230 nan 0.000 0.433 175 A N -0.251 122.643 122.820 0.122 0.000 1.884 175 A HA -0.340 4.009 4.320 0.049 0.000 0.219 175 A C 2.225 179.892 177.584 0.139 0.000 1.197 175 A CA 2.198 54.303 52.037 0.114 0.000 0.637 175 A CB -1.166 17.903 19.000 0.115 0.000 0.827 175 A HN 0.518 nan 8.150 nan 0.000 0.450 176 Y N 0.763 121.130 120.300 0.111 0.000 2.165 176 Y HA -0.100 4.480 4.550 0.050 0.000 0.286 176 Y C 2.453 178.394 175.900 0.069 0.000 1.155 176 Y CA 1.637 59.807 58.100 0.115 0.000 1.164 176 Y CB -0.797 37.806 38.460 0.238 0.000 0.978 176 Y HN 0.224 nan 8.280 nan 0.000 0.513 177 G N -0.041 108.825 108.800 0.111 0.000 2.442 177 G HA2 -0.135 3.855 3.960 0.049 0.000 0.219 177 G HA3 -0.135 3.855 3.960 0.049 0.000 0.219 177 G C 1.160 176.007 174.900 -0.088 0.000 1.141 177 G CA 0.616 45.719 45.100 0.005 0.000 0.763 177 G HN 0.687 nan 8.290 nan 0.000 0.554 180 R N 0.000 120.288 120.500 -0.353 0.000 2.786 180 R HA 0.000 4.370 4.340 0.049 0.000 0.208 180 R CA 0.000 55.843 56.100 -0.429 0.000 0.921 180 R CB 0.000 29.798 30.300 -0.837 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535