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 5yas_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.547 177.584 -0.062 0.000 1.274 2 A CA 0.000 51.895 52.037 -0.236 0.000 0.836 2 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 3 F N 0.421 120.420 119.950 0.082 0.000 2.450 3 F HA 0.851 5.379 4.527 0.001 0.000 0.332 3 F C 0.764 176.667 175.800 0.172 0.000 1.093 3 F CA -0.412 57.681 58.000 0.155 0.000 1.003 3 F CB 1.968 40.983 39.000 0.025 0.000 1.151 3 F HN 0.998 nan 8.300 nan 0.000 0.474 4 A N 1.106 124.192 122.820 0.444 0.000 2.485 4 A HA 0.564 4.885 4.320 0.001 0.000 0.292 4 A C -1.695 175.844 177.584 -0.073 0.000 1.147 4 A CA -0.649 51.364 52.037 -0.039 0.000 0.750 4 A CB 1.285 19.958 19.000 -0.546 0.000 1.331 4 A HN 0.905 nan 8.150 nan 0.000 0.419 5 H N 0.482 119.387 119.070 -0.276 0.000 2.623 5 H HA 0.552 5.109 4.556 0.001 0.000 0.299 5 H C -1.547 173.600 175.328 -0.301 0.000 1.052 5 H CA -0.625 55.328 56.048 -0.158 0.000 1.231 5 H CB 0.221 29.963 29.762 -0.033 0.000 1.389 5 H HN 0.427 nan 8.280 nan 0.000 0.469 6 F N 4.429 124.451 119.950 0.120 0.000 2.420 6 F HA 0.194 4.722 4.527 0.003 0.000 0.352 6 F C -0.056 175.650 175.800 -0.157 0.000 1.108 6 F CA -0.576 57.370 58.000 -0.090 0.000 1.162 6 F CB 1.234 40.124 39.000 -0.184 0.000 1.118 6 F HN 0.230 nan 8.300 nan 0.000 0.510 7 V N 5.755 125.591 119.914 -0.131 0.000 2.334 7 V HA 0.299 4.419 4.120 0.001 0.000 0.281 7 V C -0.060 175.814 176.094 -0.367 0.000 1.016 7 V CA -0.756 61.358 62.300 -0.310 0.000 0.832 7 V CB 1.023 32.616 31.823 -0.382 0.000 0.999 7 V HN 0.516 nan 8.190 nan 0.000 0.439 8 L N 6.387 127.290 121.223 -0.533 0.000 2.276 8 L HA 0.586 4.926 4.340 0.001 0.000 0.286 8 L C -0.503 176.057 176.870 -0.516 0.000 1.061 8 L CA -0.222 54.060 54.840 -0.929 0.000 0.807 8 L CB 1.097 42.124 42.059 -1.721 0.000 1.177 8 L HN 0.489 nan 8.230 nan 0.000 0.429 9 I N 3.131 123.580 120.570 -0.201 0.000 2.411 9 I HA 0.227 4.397 4.170 0.001 0.000 0.284 9 I C 0.374 176.654 176.117 0.271 0.000 1.012 9 I CA -0.711 60.590 61.300 0.002 0.000 1.119 9 I CB 0.995 38.929 38.000 -0.110 0.000 1.261 9 I HN 0.621 nan 8.210 nan 0.000 0.448 10 H N 2.869 122.141 119.070 0.337 0.000 2.703 10 H HA 0.268 4.825 4.556 0.001 0.000 0.377 10 H C -0.289 175.086 175.328 0.078 0.000 1.392 10 H CA -0.375 55.720 56.048 0.078 0.000 1.458 10 H CB 0.789 30.506 29.762 -0.075 0.000 1.529 10 H HN 0.431 nan 8.280 nan 0.000 0.619 11 T N -0.032 114.589 114.554 0.112 0.000 2.862 11 T HA 0.406 4.757 4.350 0.001 0.000 0.276 11 T C 0.684 175.637 174.700 0.422 0.000 0.974 11 T CA -0.623 61.586 62.100 0.182 0.000 0.966 11 T CB 0.166 69.018 68.868 -0.026 0.000 1.072 11 T HN 0.551 nan 8.240 nan 0.000 0.538 12 I N -0.193 120.622 120.570 0.408 0.000 2.779 12 I HA 0.311 4.482 4.170 0.001 0.000 0.285 12 I C 1.013 177.389 176.117 0.431 0.000 1.134 12 I CA -0.518 61.000 61.300 0.363 0.000 1.398 12 I CB -0.185 37.875 38.000 0.101 0.000 1.404 12 I HN 0.817 nan 8.210 nan 0.000 0.587 13 C N 1.324 120.833 119.300 0.349 0.000 4.784 13 C HA -0.199 4.262 4.460 0.001 0.000 0.261 13 C C 0.670 175.829 174.990 0.280 0.000 1.492 13 C CA 1.255 60.452 59.018 0.298 0.000 1.622 13 C CB -3.761 24.145 27.740 0.277 0.000 1.855 13 C HN 1.002 nan 8.230 nan 0.000 0.662 14 H N -0.876 118.323 119.070 0.214 0.000 3.117 14 H HA 0.776 5.333 4.556 0.001 0.000 0.288 14 H C 0.662 175.769 175.328 -0.368 0.000 1.604 14 H CA 0.711 56.773 56.048 0.022 0.000 1.488 14 H CB 0.665 30.292 29.762 -0.224 0.000 1.813 14 H HN 0.436 nan 8.280 nan 0.000 0.817 15 G N -1.634 106.672 108.800 -0.823 0.000 2.682 15 G HA2 0.459 4.420 3.960 0.001 0.000 0.303 15 G HA3 0.459 4.420 3.960 0.001 0.000 0.303 15 G C 0.212 174.647 174.900 -0.774 0.000 1.341 15 G CA -0.237 44.258 45.100 -1.008 0.000 0.784 15 G HN 0.667 nan 8.290 nan 0.000 0.497 16 A N -0.201 122.499 122.820 -0.200 0.000 1.986 16 A HA -0.047 4.274 4.320 0.001 0.000 0.220 16 A C 2.007 179.654 177.584 0.105 0.000 1.171 16 A CA 2.256 54.375 52.037 0.137 0.000 0.640 16 A CB -1.100 18.009 19.000 0.181 0.000 0.811 16 A HN 1.100 nan 8.150 nan 0.000 0.451 17 W N 0.703 122.047 121.300 0.074 0.000 2.341 17 W HA -0.193 4.468 4.660 0.002 0.000 0.283 17 W C 1.128 177.713 176.519 0.110 0.000 1.215 17 W CA 1.259 58.641 57.345 0.061 0.000 1.211 17 W CB -1.125 28.310 29.460 -0.040 0.000 1.131 17 W HN 0.376 nan 8.180 nan 0.000 0.552 18 I N -1.495 118.725 120.570 -0.583 0.000 2.756 18 I HA -0.096 4.075 4.170 0.001 0.000 0.262 18 I C 1.594 177.515 176.117 -0.326 0.000 1.225 18 I CA 0.819 61.837 61.300 -0.470 0.000 1.472 18 I CB -1.366 36.100 38.000 -0.889 0.000 1.094 18 I HN -0.127 nan 8.210 nan 0.000 0.454 19 W N 1.859 123.133 121.300 -0.043 0.000 3.345 19 W HA 0.100 4.761 4.660 0.002 0.000 0.282 19 W C 2.371 178.900 176.519 0.016 0.000 1.302 19 W CA -0.017 57.294 57.345 -0.057 0.000 1.724 19 W CB -0.574 28.834 29.460 -0.085 0.000 1.104 19 W HN 0.314 nan 8.180 nan 0.000 0.694 20 H N 0.070 119.252 119.070 0.187 0.000 2.518 20 H HA -0.017 4.539 4.556 0.001 0.000 0.289 20 H C 1.186 176.584 175.328 0.117 0.000 1.051 20 H CA 1.231 57.373 56.048 0.156 0.000 1.280 20 H CB -0.162 29.697 29.762 0.161 0.000 1.380 20 H HN 0.236 nan 8.280 nan 0.000 0.566 21 K N -0.200 119.998 120.400 -0.337 0.000 2.202 21 K HA 0.054 4.374 4.320 0.001 0.000 0.201 21 K C 2.240 178.803 176.600 -0.061 0.000 1.051 21 K CA 0.468 56.614 56.287 -0.235 0.000 0.977 21 K CB 0.238 32.568 32.500 -0.284 0.000 0.792 21 K HN 0.069 nan 8.250 nan 0.000 0.469 22 L N 2.193 123.423 121.223 0.011 0.000 2.109 22 L HA -0.075 4.266 4.340 0.001 0.000 0.207 22 L C 2.184 179.056 176.870 0.003 0.000 1.086 22 L CA 1.770 56.630 54.840 0.033 0.000 0.760 22 L CB -0.269 41.874 42.059 0.140 0.000 0.910 22 L HN -0.014 nan 8.230 nan 0.000 0.437 23 K N -0.088 120.335 120.400 0.039 0.000 2.026 23 K HA -0.105 4.216 4.320 0.001 0.000 0.208 23 K C -0.624 175.981 176.600 0.009 0.000 1.048 23 K CA 1.670 57.961 56.287 0.007 0.000 0.929 23 K CB -1.018 31.509 32.500 0.044 0.000 0.713 23 K HN 0.312 nan 8.250 nan 0.000 0.439 24 P HA -0.173 nan 4.420 nan 0.000 0.218 24 P C 1.476 178.777 177.300 0.002 0.000 1.149 24 P CA 1.182 64.289 63.100 0.012 0.000 0.817 24 P CB -0.028 31.684 31.700 0.019 0.000 0.785 25 L N -0.929 120.290 121.223 -0.005 0.000 2.056 25 L HA -0.119 4.222 4.340 0.001 0.000 0.207 25 L C 2.796 179.672 176.870 0.010 0.000 1.078 25 L CA 1.364 56.200 54.840 -0.006 0.000 0.749 25 L CB -0.895 41.153 42.059 -0.018 0.000 0.901 25 L HN -0.049 nan 8.230 nan 0.000 0.433 26 L N -0.521 120.702 121.223 0.000 0.000 2.083 26 L HA -0.213 4.128 4.340 0.001 0.000 0.209 26 L C 2.418 179.372 176.870 0.140 0.000 1.083 26 L CA 1.270 56.156 54.840 0.077 0.000 0.752 26 L CB -0.491 41.528 42.059 -0.067 0.000 0.899 26 L HN 0.292 nan 8.230 nan 0.000 0.433 27 E N 0.273 120.501 120.200 0.047 0.000 2.153 27 E HA -0.177 4.174 4.350 0.001 0.000 0.194 27 E C 2.184 178.752 176.600 -0.055 0.000 0.988 27 E CA 1.030 57.426 56.400 -0.008 0.000 0.811 27 E CB -0.131 29.558 29.700 -0.017 0.000 0.746 27 E HN 0.481 nan 8.360 nan 0.000 0.466 28 A N 0.396 123.200 122.820 -0.027 0.000 2.168 28 A HA -0.071 4.250 4.320 0.001 0.000 0.215 28 A C 1.770 179.329 177.584 -0.042 0.000 1.152 28 A CA 0.642 52.657 52.037 -0.036 0.000 0.716 28 A CB 0.021 19.013 19.000 -0.013 0.000 0.794 28 A HN 0.104 nan 8.150 nan 0.000 0.465 29 L N -1.795 119.404 121.223 -0.040 0.000 2.567 29 L HA 0.291 4.632 4.340 0.001 0.000 0.225 29 L C 1.676 178.389 176.870 -0.263 0.000 1.119 29 L CA 1.167 55.971 54.840 -0.060 0.000 0.871 29 L CB -0.202 41.897 42.059 0.067 0.000 1.036 29 L HN 0.606 nan 8.230 nan 0.000 0.459 30 G N -2.014 106.539 108.800 -0.411 0.000 2.179 30 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 30 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 30 G C 0.419 174.780 174.900 -0.898 0.000 0.990 30 G CA -0.165 44.387 45.100 -0.914 0.000 0.646 30 G HN 0.388 nan 8.290 nan 0.000 0.517 31 H N 0.483 119.443 119.070 -0.184 0.000 2.551 31 H HA 0.446 5.003 4.556 0.001 0.000 0.358 31 H C 0.473 175.778 175.328 -0.039 0.000 1.151 31 H CA 0.276 56.331 56.048 0.010 0.000 1.374 31 H CB 1.298 31.243 29.762 0.304 0.000 1.473 31 H HN 0.332 nan 8.280 nan 0.000 0.574 32 K N 1.402 121.864 120.400 0.103 0.000 2.143 32 K HA 0.404 4.724 4.320 0.001 0.000 0.272 32 K C -1.205 175.448 176.600 0.088 0.000 1.001 32 K CA -0.518 55.744 56.287 -0.041 0.000 0.915 32 K CB 0.692 33.023 32.500 -0.281 0.000 1.047 32 K HN 0.250 nan 8.250 nan 0.000 0.458 33 V N 2.933 122.877 119.914 0.050 0.000 2.577 33 V HA 0.292 4.412 4.120 0.001 0.000 0.303 33 V C -0.791 175.327 176.094 0.039 0.000 1.042 33 V CA -0.848 61.510 62.300 0.097 0.000 0.872 33 V CB 2.062 33.906 31.823 0.034 0.000 0.998 33 V HN 0.862 nan 8.190 nan 0.000 0.423 34 T N 3.917 118.485 114.554 0.023 0.000 2.792 34 T HA 0.689 5.040 4.350 0.001 0.000 0.280 34 T C -0.086 174.479 174.700 -0.225 0.000 0.990 34 T CA -0.277 61.758 62.100 -0.108 0.000 0.960 34 T CB 1.530 70.213 68.868 -0.309 0.000 0.939 34 T HN 0.914 nan 8.240 nan 0.000 0.439 35 A N 4.676 127.406 122.820 -0.151 0.000 2.399 35 A HA 0.660 4.981 4.320 0.001 0.000 0.327 35 A C -0.085 177.480 177.584 -0.032 0.000 1.367 35 A CA -0.613 51.354 52.037 -0.117 0.000 0.842 35 A CB -0.002 19.007 19.000 0.014 0.000 1.142 35 A HN 0.838 nan 8.150 nan 0.000 0.495 36 L N 1.460 122.639 121.223 -0.073 0.000 2.436 36 L HA 0.282 4.623 4.340 0.001 0.000 0.265 36 L C -0.257 176.717 176.870 0.172 0.000 1.168 36 L CA -0.499 54.336 54.840 -0.008 0.000 0.815 36 L CB 0.698 42.693 42.059 -0.107 0.000 1.109 36 L HN 0.511 nan 8.230 nan 0.000 0.462 37 D N 2.497 122.991 120.400 0.157 0.000 2.233 37 D HA 0.446 5.086 4.640 0.001 0.000 0.240 37 D C -0.007 176.432 176.300 0.232 0.000 1.074 37 D CA -0.249 53.898 54.000 0.244 0.000 0.838 37 D CB 1.728 42.611 40.800 0.138 0.000 1.124 37 D HN 0.234 nan 8.370 nan 0.000 0.475 38 L N 0.942 122.378 121.223 0.354 0.000 2.490 38 L HA 0.450 4.790 4.340 0.001 0.000 0.245 38 L C 0.993 177.921 176.870 0.097 0.000 1.185 38 L CA -0.942 53.900 54.840 0.004 0.000 0.813 38 L CB 0.330 42.124 42.059 -0.442 0.000 1.233 38 L HN 0.327 nan 8.230 nan 0.000 0.489 39 A N 0.681 123.526 122.820 0.041 0.000 2.511 39 A HA 0.378 4.699 4.320 0.001 0.000 0.242 39 A C 0.971 178.748 177.584 0.322 0.000 1.069 39 A CA 0.323 52.469 52.037 0.182 0.000 0.763 39 A CB -0.240 18.869 19.000 0.182 0.000 1.001 39 A HN 1.286 nan 8.150 nan 0.000 0.498 40 A N 2.210 125.164 122.820 0.222 0.000 2.799 40 A HA -0.071 4.250 4.320 0.001 0.000 0.287 40 A C 0.607 178.326 177.584 0.224 0.000 1.484 40 A CA 1.231 53.387 52.037 0.198 0.000 0.813 40 A CB -2.314 16.801 19.000 0.192 0.000 1.009 40 A HN 1.573 nan 8.150 nan 0.000 0.545 41 S N -1.587 114.257 115.700 0.240 0.000 2.542 41 S HA 0.789 5.260 4.470 0.001 0.000 0.293 41 S C 1.155 175.835 174.600 0.132 0.000 1.089 41 S CA 0.238 58.574 58.200 0.227 0.000 0.961 41 S CB 1.752 65.181 63.200 0.381 0.000 1.062 41 S HN 2.352 nan 8.310 nan 0.000 0.483 42 G N 1.219 110.097 108.800 0.130 0.000 2.629 42 G HA2 -0.306 3.654 3.960 0.001 0.000 0.313 42 G HA3 -0.306 3.654 3.960 0.001 0.000 0.313 42 G C 0.733 175.703 174.900 0.117 0.000 1.217 42 G CA 0.635 45.843 45.100 0.181 0.000 0.994 42 G HN 1.735 nan 8.290 nan 0.000 0.549 43 V N -0.694 119.280 119.914 0.099 0.000 3.249 43 V HA 0.506 4.627 4.120 0.001 0.000 0.338 43 V C 0.552 176.685 176.094 0.065 0.000 1.363 43 V CA 0.850 63.189 62.300 0.064 0.000 1.205 43 V CB -0.067 31.786 31.823 0.049 0.000 1.164 43 V HN 0.698 nan 8.190 nan 0.000 0.458 44 D N 2.647 123.096 120.400 0.083 0.000 2.455 44 D HA 0.159 4.800 4.640 0.001 0.000 0.241 44 D C -0.548 175.792 176.300 0.068 0.000 1.138 44 D CA -0.972 53.077 54.000 0.082 0.000 0.877 44 D CB 1.384 42.249 40.800 0.108 0.000 1.187 44 D HN 0.227 nan 8.370 nan 0.000 0.451 45 P HA -0.074 nan 4.420 nan 0.000 0.226 45 P C -0.069 177.256 177.300 0.042 0.000 1.153 45 P CA 0.570 63.695 63.100 0.042 0.000 0.777 45 P CB 0.365 32.086 31.700 0.036 0.000 0.794 46 R N 0.227 120.761 120.500 0.057 0.000 2.582 46 R HA 0.265 4.606 4.340 0.001 0.000 0.271 46 R C 0.676 177.009 176.300 0.054 0.000 1.078 46 R CA -0.333 55.801 56.100 0.057 0.000 1.127 46 R CB 0.370 30.716 30.300 0.077 0.000 1.038 46 R HN 0.097 nan 8.270 nan 0.000 0.500 47 Q N 1.246 121.064 119.800 0.030 0.000 2.215 47 Q HA 0.128 4.469 4.340 0.001 0.000 0.256 47 Q C 0.845 176.848 176.000 0.004 0.000 0.972 47 Q CA -0.519 55.288 55.803 0.008 0.000 0.889 47 Q CB 1.531 30.248 28.738 -0.035 0.000 1.281 47 Q HN 0.499 nan 8.270 nan 0.000 0.456 48 I N 1.542 122.110 120.570 -0.003 0.000 2.454 48 I HA -0.232 3.938 4.170 0.001 0.000 0.254 48 I C 1.187 177.154 176.117 -0.250 0.000 1.156 48 I CA 1.425 62.727 61.300 0.003 0.000 1.433 48 I CB 0.112 38.156 38.000 0.073 0.000 1.082 48 I HN 0.600 nan 8.210 nan 0.000 0.432 49 E N 0.367 120.274 120.200 -0.488 0.000 2.409 49 E HA -0.176 4.175 4.350 0.001 0.000 0.198 49 E C 1.793 178.257 176.600 -0.226 0.000 1.024 49 E CA 0.776 56.685 56.400 -0.818 0.000 0.861 49 E CB -0.182 29.241 29.700 -0.462 0.000 0.788 49 E HN 0.587 nan 8.360 nan 0.000 0.521 50 E N -0.144 120.021 120.200 -0.059 0.000 2.435 50 E HA 0.001 4.351 4.350 0.001 0.000 0.195 50 E C -0.076 176.599 176.600 0.125 0.000 1.029 50 E CA 0.117 56.548 56.400 0.051 0.000 0.865 50 E CB 0.399 30.127 29.700 0.045 0.000 0.833 50 E HN 0.152 nan 8.360 nan 0.000 0.510 51 I N 0.636 121.322 120.570 0.193 0.000 2.321 51 I HA 0.164 4.335 4.170 0.001 0.000 0.291 51 I C 1.203 177.539 176.117 0.365 0.000 0.998 51 I CA -0.118 61.330 61.300 0.247 0.000 1.227 51 I CB 1.116 39.309 38.000 0.321 0.000 1.368 51 I HN -0.073 nan 8.210 nan 0.000 0.466 52 G N 4.109 113.009 108.800 0.167 0.000 3.044 52 G HA2 0.243 4.204 3.960 0.001 0.000 0.223 52 G HA3 0.243 4.204 3.960 0.001 0.000 0.223 52 G C 0.310 175.196 174.900 -0.024 0.000 1.123 52 G CA 0.362 45.565 45.100 0.172 0.000 0.765 52 G HN 0.657 nan 8.290 nan 0.000 0.546 53 S N -1.978 113.463 115.700 -0.432 0.000 2.611 53 S HA 0.453 4.924 4.470 0.001 0.000 0.268 53 S C 0.097 174.110 174.600 -0.978 0.000 1.156 53 S CA -0.630 57.212 58.200 -0.597 0.000 0.817 53 S CB 0.708 63.822 63.200 -0.144 0.000 1.122 53 S HN -0.120 nan 8.310 nan 0.000 0.466 54 F N 1.512 121.096 119.950 -0.610 0.000 2.216 54 F HA 0.015 4.543 4.527 0.001 0.000 0.300 54 F C 1.642 177.450 175.800 0.015 0.000 1.085 54 F CA 1.899 59.817 58.000 -0.136 0.000 1.326 54 F CB -0.419 38.674 39.000 0.155 0.000 1.027 54 F HN 0.745 nan 8.300 nan 0.000 0.497 55 D N -0.389 120.112 120.400 0.168 0.000 2.117 55 D HA -0.161 4.480 4.640 0.001 0.000 0.198 55 D C 2.100 178.438 176.300 0.063 0.000 0.982 55 D CA 1.505 55.587 54.000 0.136 0.000 0.828 55 D CB -0.197 40.665 40.800 0.103 0.000 0.967 55 D HN 0.348 nan 8.370 nan 0.000 0.464 56 E N -0.572 119.625 120.200 -0.005 0.000 2.106 56 E HA -0.198 4.152 4.350 0.001 0.000 0.192 56 E C 1.751 178.369 176.600 0.030 0.000 0.984 56 E CA 0.538 56.941 56.400 0.005 0.000 0.806 56 E CB -0.161 29.531 29.700 -0.013 0.000 0.750 56 E HN 0.377 nan 8.360 nan 0.000 0.458 57 Y N 1.497 121.701 120.300 -0.161 0.000 2.256 57 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 57 Y C 1.951 177.837 175.900 -0.024 0.000 1.155 57 Y CA 1.339 59.373 58.100 -0.110 0.000 1.203 57 Y CB -0.101 38.187 38.460 -0.286 0.000 0.980 57 Y HN -0.142 nan 8.280 nan 0.000 0.530 58 S N 0.686 116.299 115.700 -0.145 0.000 2.603 58 S HA -0.088 4.383 4.470 0.001 0.000 0.220 58 S C 1.766 176.335 174.600 -0.053 0.000 0.967 58 S CA 0.513 58.631 58.200 -0.137 0.000 0.920 58 S CB -0.279 62.951 63.200 0.050 0.000 0.773 58 S HN 0.529 nan 8.310 nan 0.000 0.529 59 E N 2.587 122.777 120.200 -0.017 0.000 2.086 59 E HA -0.173 4.177 4.350 0.001 0.000 0.200 59 E C -1.144 175.472 176.600 0.026 0.000 1.012 59 E CA 1.827 58.243 56.400 0.027 0.000 0.812 59 E CB -1.271 28.453 29.700 0.039 0.000 0.743 59 E HN 0.313 nan 8.360 nan 0.000 0.453 60 P HA -0.152 nan 4.420 nan 0.000 0.216 60 P C 1.723 179.048 177.300 0.042 0.000 1.150 60 P CA 1.175 64.291 63.100 0.027 0.000 0.843 60 P CB -0.197 31.510 31.700 0.012 0.000 0.787 61 L N -1.181 120.042 121.223 -0.001 0.000 2.072 61 L HA -0.078 4.263 4.340 0.001 0.000 0.205 61 L C 2.109 179.027 176.870 0.080 0.000 1.079 61 L CA 1.685 56.539 54.840 0.023 0.000 0.752 61 L CB -1.271 40.768 42.059 -0.033 0.000 0.906 61 L HN -0.137 nan 8.230 nan 0.000 0.436 62 L N -1.036 120.237 121.223 0.082 0.000 2.083 62 L HA -0.182 4.158 4.340 0.001 0.000 0.209 62 L C 2.312 179.194 176.870 0.021 0.000 1.083 62 L CA 1.654 56.570 54.840 0.127 0.000 0.752 62 L CB -1.128 41.054 42.059 0.205 0.000 0.899 62 L HN 0.264 nan 8.230 nan 0.000 0.433 63 T N -0.386 114.194 114.554 0.043 0.000 2.857 63 T HA -0.170 4.180 4.350 0.001 0.000 0.266 63 T C 1.591 176.272 174.700 -0.032 0.000 1.048 63 T CA 1.133 63.242 62.100 0.014 0.000 1.139 63 T CB -0.291 68.606 68.868 0.049 0.000 0.874 63 T HN 0.225 nan 8.240 nan 0.000 0.455 64 F N 1.893 121.778 119.950 -0.108 0.000 2.102 64 F HA -0.030 4.499 4.527 0.003 0.000 0.298 64 F C 1.851 177.524 175.800 -0.212 0.000 1.105 64 F CA 1.216 59.142 58.000 -0.123 0.000 1.239 64 F CB -0.466 38.472 39.000 -0.103 0.000 0.991 64 F HN 0.039 nan 8.300 nan 0.000 0.474 65 L N -0.031 120.991 121.223 -0.335 0.000 2.093 65 L HA -0.171 4.170 4.340 0.001 0.000 0.208 65 L C 2.392 178.765 176.870 -0.828 0.000 1.085 65 L CA 1.545 56.008 54.840 -0.627 0.000 0.755 65 L CB -0.790 40.869 42.059 -0.667 0.000 0.904 65 L HN 0.153 nan 8.230 nan 0.000 0.435 66 E N 0.877 120.627 120.200 -0.750 0.000 2.153 66 E HA -0.192 4.159 4.350 0.001 0.000 0.194 66 E C 2.036 178.480 176.600 -0.260 0.000 0.988 66 E CA 1.409 57.565 56.400 -0.407 0.000 0.811 66 E CB -0.065 29.561 29.700 -0.123 0.000 0.746 66 E HN 0.369 nan 8.360 nan 0.000 0.466 67 A N 0.136 122.770 122.820 -0.310 0.000 2.167 67 A HA 0.104 4.425 4.320 0.001 0.000 0.214 67 A C 0.756 178.159 177.584 -0.302 0.000 1.151 67 A CA 0.006 51.886 52.037 -0.261 0.000 0.735 67 A CB -0.434 18.414 19.000 -0.253 0.000 0.802 67 A HN 0.228 nan 8.150 nan 0.000 0.467 68 L N 1.197 122.182 121.223 -0.396 0.000 2.462 68 L HA 0.181 4.522 4.340 0.001 0.000 0.272 68 L C -2.255 174.518 176.870 -0.160 0.000 1.166 68 L CA -1.728 52.934 54.840 -0.297 0.000 0.880 68 L CB 0.309 42.180 42.059 -0.314 0.000 1.142 68 L HN 0.049 nan 8.230 nan 0.000 0.473 69 P HA 0.069 nan 4.420 nan 0.000 0.267 69 P C -2.404 174.872 177.300 -0.040 0.000 1.200 69 P CA -0.858 62.208 63.100 -0.057 0.000 0.772 69 P CB -0.086 31.590 31.700 -0.040 0.000 0.855 70 P HA 0.008 nan 4.420 nan 0.000 0.260 70 P C 0.976 178.274 177.300 -0.004 0.000 1.172 70 P CA 1.587 64.684 63.100 -0.006 0.000 0.760 70 P CB -0.112 31.589 31.700 0.001 0.000 0.773 71 G N 2.070 110.870 108.800 0.001 0.000 2.194 71 G HA2 -0.226 3.735 3.960 0.001 0.000 0.236 71 G HA3 -0.226 3.735 3.960 0.001 0.000 0.236 71 G C 0.029 174.931 174.900 0.003 0.000 0.987 71 G CA -0.420 44.683 45.100 0.005 0.000 0.635 71 G HN 0.552 nan 8.290 nan 0.000 0.520 72 E N 1.204 121.401 120.200 -0.006 0.000 2.223 72 E HA 0.442 4.793 4.350 0.001 0.000 0.282 72 E C 0.109 176.700 176.600 -0.014 0.000 1.046 72 E CA 0.007 56.406 56.400 -0.002 0.000 0.857 72 E CB 0.705 30.400 29.700 -0.008 0.000 1.055 72 E HN 0.315 nan 8.360 nan 0.000 0.409 73 K N 1.615 122.012 120.400 -0.006 0.000 2.203 73 K HA 0.495 4.816 4.320 0.001 0.000 0.251 73 K C -0.500 176.069 176.600 -0.052 0.000 0.944 73 K CA -0.819 55.455 56.287 -0.023 0.000 0.829 73 K CB 1.931 34.426 32.500 -0.009 0.000 1.125 73 K HN 0.297 nan 8.250 nan 0.000 0.430 74 V N -0.958 118.900 119.914 -0.093 0.000 2.960 74 V HA 0.605 4.726 4.120 0.001 0.000 0.315 74 V C -0.439 175.558 176.094 -0.160 0.000 1.087 74 V CA -1.077 61.121 62.300 -0.171 0.000 0.982 74 V CB 1.582 33.261 31.823 -0.240 0.000 1.039 74 V HN 0.635 nan 8.190 nan 0.000 0.437 75 I N 3.209 123.634 120.570 -0.241 0.000 2.330 75 I HA 0.382 4.553 4.170 0.001 0.000 0.289 75 I C -0.295 175.759 176.117 -0.105 0.000 1.001 75 I CA -0.381 60.815 61.300 -0.174 0.000 1.193 75 I CB 1.366 39.208 38.000 -0.264 0.000 1.345 75 I HN 0.465 nan 8.210 nan 0.000 0.461 76 L N 6.999 128.159 121.223 -0.106 0.000 2.349 76 L HA 0.432 4.773 4.340 0.001 0.000 0.275 76 L C -0.403 176.370 176.870 -0.163 0.000 1.115 76 L CA -0.606 54.148 54.840 -0.142 0.000 0.820 76 L CB 1.161 43.134 42.059 -0.143 0.000 1.135 76 L HN 0.295 nan 8.230 nan 0.000 0.445 77 V N 1.968 121.754 119.914 -0.213 0.000 2.447 77 V HA 0.584 4.705 4.120 0.001 0.000 0.292 77 V C 0.297 176.263 176.094 -0.213 0.000 1.021 77 V CA -0.497 61.664 62.300 -0.231 0.000 0.850 77 V CB 1.551 33.181 31.823 -0.323 0.000 1.005 77 V HN 0.891 nan 8.190 nan 0.000 0.426 78 G N 3.590 112.303 108.800 -0.146 0.000 2.461 78 G HA2 0.733 4.693 3.960 0.001 0.000 0.323 78 G HA3 0.733 4.693 3.960 0.001 0.000 0.323 78 G C -0.761 174.190 174.900 0.084 0.000 1.229 78 G CA -0.542 44.545 45.100 -0.021 0.000 0.941 78 G HN 0.802 nan 8.290 nan 0.000 0.477 79 E N 1.516 121.779 120.200 0.105 0.000 2.202 79 E HA 0.645 4.995 4.350 0.001 0.000 0.272 79 E C 0.814 177.406 176.600 -0.014 0.000 0.951 79 E CA -0.109 56.271 56.400 -0.034 0.000 0.813 79 E CB 1.863 31.326 29.700 -0.395 0.000 1.151 79 E HN 0.516 nan 8.360 nan 0.000 0.398 80 S N 1.747 117.416 115.700 -0.053 0.000 4.150 80 S HA -0.378 4.092 4.470 0.001 0.000 0.541 80 S C 1.228 176.053 174.600 0.374 0.000 1.860 80 S CA 1.606 59.801 58.200 -0.008 0.000 4.226 80 S CB -1.591 61.523 63.200 -0.144 0.000 0.445 80 S HN 0.854 nan 8.310 nan 0.000 0.470 81 C N 2.871 122.419 119.300 0.415 0.000 2.511 81 C HA 0.288 4.749 4.460 0.001 0.000 0.277 81 C C 2.617 177.872 174.990 0.442 0.000 1.451 81 C CA 0.347 59.661 59.018 0.493 0.000 1.735 81 C CB -2.039 26.053 27.740 0.587 0.000 1.704 81 C HN 0.867 nan 8.230 nan 0.000 0.571 82 G N 1.279 110.267 108.800 0.314 0.000 2.462 82 G HA2 -0.060 3.901 3.960 0.001 0.000 0.220 82 G HA3 -0.060 3.901 3.960 0.001 0.000 0.220 82 G C 1.748 176.750 174.900 0.169 0.000 1.121 82 G CA 1.040 46.269 45.100 0.215 0.000 0.758 82 G HN 0.557 nan 8.290 nan 0.000 0.559 83 G N 0.791 109.738 108.800 0.244 0.000 2.450 83 G HA2 -0.158 3.803 3.960 0.001 0.000 0.220 83 G HA3 -0.158 3.803 3.960 0.001 0.000 0.220 83 G C 1.732 176.702 174.900 0.117 0.000 1.130 83 G CA 0.670 45.958 45.100 0.314 0.000 0.760 83 G HN 0.454 nan 8.290 nan 0.000 0.557 84 L N 0.382 121.623 121.223 0.030 0.000 2.156 84 L HA -0.009 4.332 4.340 0.001 0.000 0.208 84 L C 2.618 179.421 176.870 -0.110 0.000 1.095 84 L CA 0.589 55.294 54.840 -0.226 0.000 0.770 84 L CB -0.255 41.425 42.059 -0.633 0.000 0.914 84 L HN 0.165 nan 8.230 nan 0.000 0.439 85 N N 0.203 118.997 118.700 0.157 0.000 2.188 85 N HA -0.125 4.616 4.740 0.001 0.000 0.184 85 N C 1.923 177.437 175.510 0.008 0.000 1.018 85 N CA 1.301 54.448 53.050 0.162 0.000 0.858 85 N CB -0.040 38.529 38.487 0.136 0.000 0.989 85 N HN 0.359 nan 8.380 nan 0.000 0.426 86 I N 1.489 122.030 120.570 -0.048 0.000 2.179 86 I HA -0.243 3.928 4.170 0.001 0.000 0.242 86 I C 2.457 178.496 176.117 -0.131 0.000 1.088 86 I CA 0.985 62.241 61.300 -0.073 0.000 1.357 86 I CB -0.306 37.620 38.000 -0.123 0.000 1.051 86 I HN 0.061 nan 8.210 nan 0.000 0.409 87 A N 0.884 123.434 122.820 -0.451 0.000 1.902 87 A HA -0.170 4.151 4.320 0.001 0.000 0.217 87 A C 2.287 179.509 177.584 -0.604 0.000 1.181 87 A CA 1.452 52.823 52.037 -1.110 0.000 0.623 87 A CB -0.776 16.847 19.000 -2.294 0.000 0.818 87 A HN 0.380 nan 8.150 nan 0.000 0.443 88 I N -0.355 120.058 120.570 -0.262 0.000 2.179 88 I HA -0.278 3.893 4.170 0.001 0.000 0.242 88 I C 2.970 179.145 176.117 0.097 0.000 1.088 88 I CA 1.112 62.468 61.300 0.093 0.000 1.357 88 I CB -0.304 37.807 38.000 0.184 0.000 1.051 88 I HN 0.360 nan 8.210 nan 0.000 0.409 89 A N 0.573 123.443 122.820 0.083 0.000 1.930 89 A HA -0.113 4.208 4.320 0.001 0.000 0.217 89 A C 2.485 180.173 177.584 0.174 0.000 1.175 89 A CA 1.678 53.813 52.037 0.164 0.000 0.627 89 A CB -0.758 18.324 19.000 0.136 0.000 0.815 89 A HN 0.432 nan 8.150 nan 0.000 0.443 90 A N -0.503 122.396 122.820 0.132 0.000 2.067 90 A HA -0.103 4.218 4.320 0.001 0.000 0.219 90 A C 1.546 179.220 177.584 0.151 0.000 1.158 90 A CA 1.657 53.797 52.037 0.171 0.000 0.661 90 A CB -0.389 18.779 19.000 0.279 0.000 0.801 90 A HN 0.390 nan 8.150 nan 0.000 0.452 91 D N -0.978 119.504 120.400 0.136 0.000 2.349 91 D HA 0.038 4.679 4.640 0.001 0.000 0.224 91 D C 1.690 177.992 176.300 0.003 0.000 1.029 91 D CA 0.712 54.782 54.000 0.117 0.000 0.879 91 D CB 0.193 41.106 40.800 0.188 0.000 0.906 91 D HN 0.402 nan 8.370 nan 0.000 0.528 92 K N -0.877 119.471 120.400 -0.087 0.000 2.424 92 K HA 0.076 4.397 4.320 0.001 0.000 0.198 92 K C -0.002 176.188 176.600 -0.683 0.000 1.190 92 K CA 0.244 56.291 56.287 -0.401 0.000 0.935 92 K CB 1.031 33.228 32.500 -0.504 0.000 1.087 92 K HN 0.080 nan 8.250 nan 0.000 0.524 93 Y N -0.039 120.290 120.300 0.049 0.000 2.666 93 Y HA 0.047 4.598 4.550 0.000 0.000 0.264 93 Y C 1.411 177.331 175.900 0.033 0.000 1.054 93 Y CA -1.088 57.031 58.100 0.032 0.000 1.121 93 Y CB -0.664 37.808 38.460 0.019 0.000 1.190 93 Y HN 0.105 nan 8.280 nan 0.000 0.587 94 C N -1.618 117.749 119.300 0.111 0.000 2.413 94 C HA -0.189 4.272 4.460 0.001 0.000 0.277 94 C C 2.133 177.171 174.990 0.081 0.000 1.265 94 C CA 1.408 60.484 59.018 0.097 0.000 1.752 94 C CB -0.773 27.013 27.740 0.077 0.000 1.998 94 C HN 0.567 nan 8.230 nan 0.000 0.489 95 E N 2.033 122.279 120.200 0.077 0.000 2.204 95 E HA -0.123 4.228 4.350 0.001 0.000 0.195 95 E C 1.713 178.348 176.600 0.059 0.000 0.990 95 E CA 1.163 57.600 56.400 0.062 0.000 0.821 95 E CB -0.690 29.044 29.700 0.057 0.000 0.750 95 E HN 0.732 nan 8.360 nan 0.000 0.477 96 K N 0.199 120.648 120.400 0.082 0.000 2.404 96 K HA 0.240 4.560 4.320 0.001 0.000 0.194 96 K C -0.021 176.591 176.600 0.020 0.000 1.023 96 K CA 0.055 56.367 56.287 0.043 0.000 1.094 96 K CB 0.334 32.856 32.500 0.037 0.000 0.841 96 K HN 0.169 nan 8.250 nan 0.000 0.523 97 I N 0.873 121.464 120.570 0.036 0.000 2.354 97 I HA 0.129 4.300 4.170 0.001 0.000 0.286 97 I C 0.938 177.059 176.117 0.005 0.000 1.007 97 I CA -0.389 60.919 61.300 0.013 0.000 1.167 97 I CB 1.762 39.785 38.000 0.038 0.000 1.320 97 I HN -0.021 nan 8.210 nan 0.000 0.458 98 A N 5.257 128.070 122.820 -0.012 0.000 1.929 98 A HA 0.496 4.816 4.320 0.001 0.000 0.216 98 A C 1.044 178.626 177.584 -0.003 0.000 1.176 98 A CA 1.380 53.423 52.037 0.009 0.000 0.628 98 A CB 0.029 19.032 19.000 0.005 0.000 0.816 98 A HN 0.808 nan 8.150 nan 0.000 0.444 99 A N -2.898 119.894 122.820 -0.046 0.000 2.567 99 A HA 0.659 4.979 4.320 0.001 0.000 0.291 99 A C -0.876 176.661 177.584 -0.080 0.000 1.048 99 A CA 0.021 51.992 52.037 -0.109 0.000 0.661 99 A CB -0.070 18.820 19.000 -0.182 0.000 1.288 99 A HN 1.639 nan 8.150 nan 0.000 0.424 100 A N 0.315 123.089 122.820 -0.077 0.000 2.356 100 A HA 0.711 5.032 4.320 0.001 0.000 0.310 100 A C -0.964 176.541 177.584 -0.131 0.000 1.075 100 A CA -0.474 51.477 52.037 -0.144 0.000 0.746 100 A CB 1.219 20.121 19.000 -0.163 0.000 1.221 100 A HN 1.609 nan 8.150 nan 0.000 0.443 101 V N 2.516 122.312 119.914 -0.197 0.000 2.417 101 V HA 0.479 4.599 4.120 0.001 0.000 0.291 101 V C -0.986 174.968 176.094 -0.233 0.000 1.024 101 V CA -0.263 62.007 62.300 -0.049 0.000 0.861 101 V CB 0.929 32.763 31.823 0.019 0.000 0.985 101 V HN 0.703 nan 8.190 nan 0.000 0.436 102 F N 3.766 123.755 119.950 0.065 0.000 2.415 102 F HA 0.453 4.981 4.527 0.001 0.000 0.348 102 F C 0.376 176.154 175.800 -0.037 0.000 1.119 102 F CA -0.378 57.635 58.000 0.023 0.000 1.069 102 F CB 1.020 40.025 39.000 0.009 0.000 1.124 102 F HN 0.536 nan 8.300 nan 0.000 0.472 103 H N 5.298 124.375 119.070 0.012 0.000 2.786 103 H HA 0.243 4.800 4.556 0.001 0.000 0.284 103 H C -0.130 175.128 175.328 -0.117 0.000 1.104 103 H CA -0.639 55.382 56.048 -0.046 0.000 1.339 103 H CB 0.189 29.957 29.762 0.010 0.000 1.427 103 H HN 0.696 nan 8.280 nan 0.000 0.497 104 N N 2.320 120.965 118.700 -0.091 0.000 2.716 104 N HA -0.223 4.518 4.740 0.001 0.000 0.250 104 N C -0.586 174.963 175.510 0.065 0.000 1.033 104 N CA 1.237 54.275 53.050 -0.021 0.000 0.727 104 N CB -0.886 37.459 38.487 -0.238 0.000 0.950 104 N HN 0.589 nan 8.380 nan 0.000 0.541 105 S N -0.861 114.970 115.700 0.218 0.000 2.578 105 S HA 0.639 5.110 4.470 0.001 0.000 0.301 105 S C 0.537 175.541 174.600 0.672 0.000 1.091 105 S CA -0.532 57.943 58.200 0.459 0.000 1.032 105 S CB 1.688 65.133 63.200 0.408 0.000 1.064 105 S HN 0.294 nan 8.310 nan 0.000 0.508 106 V N 2.787 123.156 119.914 0.759 0.000 2.788 106 V HA 0.432 4.553 4.120 0.001 0.000 0.307 106 V C -0.246 176.090 176.094 0.402 0.000 1.069 106 V CA -0.249 62.386 62.300 0.558 0.000 1.173 106 V CB 0.290 32.390 31.823 0.461 0.000 0.925 106 V HN 0.705 nan 8.190 nan 0.000 0.492 107 L N 7.061 128.417 121.223 0.222 0.000 2.384 107 L HA 0.684 5.025 4.340 0.001 0.000 0.261 107 L C -2.442 174.467 176.870 0.064 0.000 1.024 107 L CA -1.929 52.930 54.840 0.032 0.000 0.899 107 L CB 1.013 43.023 42.059 -0.082 0.000 1.243 107 L HN 0.574 nan 8.230 nan 0.000 0.449 108 P HA 0.246 nan 4.420 nan 0.000 0.270 108 P C -1.289 175.964 177.300 -0.078 0.000 1.223 108 P CA -0.030 63.085 63.100 0.025 0.000 0.785 108 P CB 0.610 32.218 31.700 -0.152 0.000 0.923 109 D N -1.668 118.637 120.400 -0.159 0.000 2.727 109 D HA 0.307 4.948 4.640 0.001 0.000 0.264 109 D C 0.428 176.649 176.300 -0.131 0.000 1.101 109 D CA -0.468 53.141 54.000 -0.653 0.000 1.122 109 D CB -0.295 40.119 40.800 -0.643 0.000 1.390 109 D HN 0.338 nan 8.370 nan 0.000 0.606 110 T N -3.956 110.517 114.554 -0.136 0.000 3.023 110 T HA 0.154 4.505 4.350 0.001 0.000 0.253 110 T C 0.683 175.446 174.700 0.105 0.000 1.038 110 T CA -0.060 62.111 62.100 0.118 0.000 0.962 110 T CB 0.103 69.085 68.868 0.191 0.000 1.018 110 T HN 0.240 nan 8.240 nan 0.000 0.521 111 E N 0.974 121.150 120.200 -0.038 0.000 2.400 111 E HA 0.189 4.540 4.350 0.001 0.000 0.195 111 E C -0.108 176.289 176.600 -0.338 0.000 1.012 111 E CA 0.494 56.815 56.400 -0.132 0.000 0.875 111 E CB 0.181 29.727 29.700 -0.256 0.000 0.859 111 E HN 0.724 nan 8.360 nan 0.000 0.498 112 H N -1.230 117.624 119.070 -0.361 0.000 2.797 112 H HA 0.319 4.876 4.556 0.001 0.000 0.362 112 H C 0.301 174.941 175.328 -1.146 0.000 1.183 112 H CA -1.059 54.600 56.048 -0.648 0.000 1.197 112 H CB 0.780 29.924 29.762 -1.030 0.000 1.835 112 H HN 0.045 nan 8.280 nan 0.000 0.567 113 C N 0.556 119.259 119.300 -0.995 0.000 2.727 113 C HA 0.094 4.555 4.460 0.001 0.000 0.401 113 C C -1.128 173.567 174.990 -0.491 0.000 1.294 113 C CA -1.010 57.387 59.018 -1.034 0.000 2.134 113 C CB 0.400 27.917 27.740 -0.371 0.000 2.724 113 C HN 0.661 nan 8.230 nan 0.000 0.677 114 P HA -0.141 nan 4.420 nan 0.000 0.218 114 P C 1.726 179.020 177.300 -0.011 0.000 1.146 114 P CA 2.538 65.491 63.100 -0.244 0.000 0.813 114 P CB -0.096 31.311 31.700 -0.488 0.000 0.778 115 S N -2.966 112.722 115.700 -0.019 0.000 2.527 115 S HA -0.119 4.352 4.470 0.001 0.000 0.222 115 S C 1.866 176.521 174.600 0.093 0.000 0.985 115 S CA -0.100 58.124 58.200 0.041 0.000 0.921 115 S CB -1.430 61.787 63.200 0.027 0.000 0.772 115 S HN 0.067 nan 8.310 nan 0.000 0.529 116 Y N 2.422 122.703 120.300 -0.032 0.000 2.062 116 Y HA -0.218 4.333 4.550 0.001 0.000 0.276 116 Y C 2.340 178.286 175.900 0.077 0.000 1.189 116 Y CA 1.825 59.923 58.100 -0.005 0.000 1.130 116 Y CB -0.813 37.625 38.460 -0.038 0.000 0.959 116 Y HN 0.201 nan 8.280 nan 0.000 0.499 117 V N -1.055 118.942 119.914 0.137 0.000 2.667 117 V HA -0.216 3.905 4.120 0.001 0.000 0.252 117 V C 2.144 178.334 176.094 0.159 0.000 1.065 117 V CA 1.555 63.974 62.300 0.198 0.000 1.083 117 V CB -0.275 31.725 31.823 0.295 0.000 0.692 117 V HN 0.381 nan 8.190 nan 0.000 0.468 118 V N -0.279 119.681 119.914 0.076 0.000 2.488 118 V HA -0.140 3.980 4.120 0.001 0.000 0.246 118 V C 2.181 178.230 176.094 -0.076 0.000 1.046 118 V CA 1.785 64.094 62.300 0.015 0.000 1.053 118 V CB -0.550 31.306 31.823 0.056 0.000 0.679 118 V HN 0.545 nan 8.190 nan 0.000 0.458 119 D N 0.292 120.636 120.400 -0.094 0.000 2.117 119 D HA -0.171 4.470 4.640 0.001 0.000 0.197 119 D C 2.151 178.310 176.300 -0.235 0.000 0.987 119 D CA 1.248 55.164 54.000 -0.140 0.000 0.829 119 D CB -0.107 40.625 40.800 -0.114 0.000 0.961 119 D HN 0.292 nan 8.370 nan 0.000 0.460 120 K N 0.728 120.918 120.400 -0.350 0.000 2.103 120 K HA -0.062 4.259 4.320 0.001 0.000 0.204 120 K C 1.922 178.290 176.600 -0.388 0.000 1.052 120 K CA 0.375 56.359 56.287 -0.506 0.000 0.945 120 K CB -0.517 31.377 32.500 -1.010 0.000 0.722 120 K HN 0.044 nan 8.250 nan 0.000 0.443 121 L N 0.201 121.168 121.223 -0.427 0.000 2.083 121 L HA -0.084 4.257 4.340 0.001 0.000 0.209 121 L C 1.761 178.439 176.870 -0.319 0.000 1.083 121 L CA 1.737 56.089 54.840 -0.813 0.000 0.752 121 L CB -0.424 41.073 42.059 -0.937 0.000 0.899 121 L HN 0.211 nan 8.230 nan 0.000 0.433 122 M N -0.781 118.727 119.600 -0.153 0.000 2.374 122 M HA -0.132 4.349 4.480 0.001 0.000 0.264 122 M C 2.129 178.400 176.300 -0.048 0.000 1.067 122 M CA 1.219 56.508 55.300 -0.018 0.000 1.103 122 M CB -1.168 31.387 32.600 -0.074 0.000 1.402 122 M HN 0.493 nan 8.290 nan 0.000 0.444 123 E N 0.147 120.269 120.200 -0.130 0.000 2.112 123 E HA -0.089 4.262 4.350 0.001 0.000 0.190 123 E C 1.874 178.409 176.600 -0.109 0.000 0.979 123 E CA 0.875 57.197 56.400 -0.130 0.000 0.814 123 E CB 0.416 30.005 29.700 -0.185 0.000 0.762 123 E HN 0.253 nan 8.360 nan 0.000 0.460 124 V N 0.392 120.229 119.914 -0.128 0.000 2.488 124 V HA -0.086 4.035 4.120 0.001 0.000 0.246 124 V C 0.817 176.929 176.094 0.029 0.000 1.046 124 V CA 1.020 63.282 62.300 -0.063 0.000 1.053 124 V CB -0.146 31.633 31.823 -0.073 0.000 0.679 124 V HN 0.205 nan 8.190 nan 0.000 0.458 125 F N 2.573 122.450 119.950 -0.121 0.000 2.564 125 F HA 0.465 4.993 4.527 0.002 0.000 0.361 125 F C -1.761 174.109 175.800 0.117 0.000 1.161 125 F CA -2.235 55.728 58.000 -0.062 0.000 1.198 125 F CB 1.649 40.545 39.000 -0.174 0.000 1.424 125 F HN -0.006 nan 8.300 nan 0.000 0.517 126 P HA -0.008 nan 4.420 nan 0.000 0.234 126 P C -0.156 177.189 177.300 0.075 0.000 1.175 126 P CA 0.618 63.733 63.100 0.025 0.000 0.801 126 P CB 0.436 32.103 31.700 -0.054 0.000 0.891 127 D N -0.327 119.967 120.400 -0.176 0.000 2.412 127 D HA 0.116 4.756 4.640 0.001 0.000 0.224 127 D C -0.524 175.762 176.300 -0.023 0.000 1.093 127 D CA -0.623 53.336 54.000 -0.069 0.000 0.850 127 D CB 0.020 40.718 40.800 -0.171 0.000 1.046 127 D HN -0.128 nan 8.370 nan 0.000 0.507 128 W N 4.669 125.986 121.300 0.029 0.000 3.391 128 W HA 0.251 4.912 4.660 0.001 0.000 0.372 128 W C 1.413 178.028 176.519 0.161 0.000 1.171 128 W CA -0.520 56.955 57.345 0.217 0.000 1.862 128 W CB -0.411 29.227 29.460 0.295 0.000 1.048 128 W HN 0.477 nan 8.180 nan 0.000 0.726 129 K N 0.323 120.861 120.400 0.229 0.000 1.804 129 K HA -0.332 3.989 4.320 0.001 0.000 0.138 129 K C 0.896 177.589 176.600 0.155 0.000 0.925 129 K CA 2.276 58.655 56.287 0.152 0.000 0.308 129 K CB -1.485 31.093 32.500 0.131 0.000 0.710 129 K HN 0.205 nan 8.250 nan 0.000 0.806 130 D N 1.425 121.906 120.400 0.134 0.000 2.325 130 D HA 0.032 4.673 4.640 0.001 0.000 0.225 130 D C -0.113 176.225 176.300 0.065 0.000 1.096 130 D CA 0.254 54.307 54.000 0.090 0.000 0.844 130 D CB -0.281 40.559 40.800 0.066 0.000 0.925 130 D HN 0.213 nan 8.370 nan 0.000 0.513 131 T N 1.426 116.048 114.554 0.113 0.000 2.934 131 T HA 0.236 4.587 4.350 0.001 0.000 0.306 131 T C 0.578 175.183 174.700 -0.158 0.000 1.042 131 T CA 0.295 62.397 62.100 0.003 0.000 1.145 131 T CB 0.794 69.728 68.868 0.110 0.000 0.982 131 T HN 0.370 nan 8.240 nan 0.000 0.544 132 T N 1.202 115.605 114.554 -0.252 0.000 2.925 132 T HA 0.695 5.045 4.350 0.001 0.000 0.285 132 T C -1.052 173.414 174.700 -0.390 0.000 1.021 132 T CA -0.813 61.175 62.100 -0.186 0.000 1.042 132 T CB 0.863 69.701 68.868 -0.050 0.000 1.037 132 T HN 0.457 nan 8.240 nan 0.000 0.481 133 Y N 0.653 121.006 120.300 0.090 0.000 2.570 133 Y HA 0.733 5.284 4.550 0.001 0.000 0.345 133 Y C -0.385 175.621 175.900 0.177 0.000 1.014 133 Y CA -1.345 56.781 58.100 0.043 0.000 1.063 133 Y CB 2.013 40.429 38.460 -0.074 0.000 1.272 133 Y HN 0.913 nan 8.280 nan 0.000 0.477 134 F N -1.777 118.258 119.950 0.141 0.000 2.711 134 F HA 0.879 5.407 4.527 0.001 0.000 0.313 134 F C -0.985 174.866 175.800 0.086 0.000 1.141 134 F CA -1.216 56.840 58.000 0.094 0.000 0.941 134 F CB 1.335 40.381 39.000 0.077 0.000 1.349 134 F HN 0.398 nan 8.300 nan 0.000 0.464 135 T N -0.690 114.007 114.554 0.239 0.000 2.907 135 T HA 0.811 5.162 4.350 0.001 0.000 0.292 135 T C -1.472 173.403 174.700 0.291 0.000 1.043 135 T CA -0.687 61.456 62.100 0.073 0.000 1.003 135 T CB 2.047 70.908 68.868 -0.012 0.000 1.084 135 T HN 1.317 nan 8.240 nan 0.000 0.483 136 Y N -1.703 118.658 120.300 0.102 0.000 2.625 136 Y HA 0.783 5.333 4.550 0.001 0.000 0.338 136 Y C -0.928 175.019 175.900 0.079 0.000 1.123 136 Y CA -1.249 56.925 58.100 0.123 0.000 1.046 136 Y CB 1.027 39.599 38.460 0.187 0.000 1.299 136 Y HN 0.675 nan 8.280 nan 0.000 0.464 137 T N 3.256 117.945 114.554 0.226 0.000 2.797 137 T HA 0.521 4.872 4.350 0.001 0.000 0.279 137 T C -1.092 173.739 174.700 0.218 0.000 0.991 137 T CA -0.804 61.367 62.100 0.118 0.000 0.979 137 T CB 0.990 69.910 68.868 0.087 0.000 0.943 137 T HN 0.443 nan 8.240 nan 0.000 0.444 138 K N 2.465 122.962 120.400 0.162 0.000 2.553 138 K HA 0.225 4.546 4.320 0.001 0.000 0.250 138 K C -0.989 175.680 176.600 0.116 0.000 0.953 138 K CA -0.551 55.850 56.287 0.191 0.000 0.800 138 K CB 1.586 34.269 32.500 0.304 0.000 1.243 138 K HN 0.654 nan 8.250 nan 0.000 0.435 139 D N 2.406 122.862 120.400 0.094 0.000 2.686 139 D HA -0.200 4.441 4.640 0.001 0.000 0.235 139 D C 0.702 177.032 176.300 0.051 0.000 1.160 139 D CA 1.871 55.911 54.000 0.067 0.000 0.645 139 D CB -1.025 39.814 40.800 0.065 0.000 1.039 139 D HN 1.023 nan 8.370 nan 0.000 0.423 140 G N -0.569 108.260 108.800 0.049 0.000 2.155 140 G HA2 -0.380 3.581 3.960 0.001 0.000 0.257 140 G HA3 -0.380 3.581 3.960 0.001 0.000 0.257 140 G C 0.264 175.179 174.900 0.024 0.000 0.983 140 G CA 0.881 46.001 45.100 0.034 0.000 0.676 140 G HN 0.515 nan 8.290 nan 0.000 0.528 141 K N 0.294 120.708 120.400 0.024 0.000 2.270 141 K HA 0.435 4.756 4.320 0.001 0.000 0.255 141 K C -0.216 176.362 176.600 -0.036 0.000 0.936 141 K CA -0.672 55.616 56.287 0.002 0.000 0.809 141 K CB 1.820 34.330 32.500 0.017 0.000 1.131 141 K HN 0.250 nan 8.250 nan 0.000 0.427 142 E N 4.296 124.459 120.200 -0.062 0.000 2.223 142 E HA 0.166 4.516 4.350 0.001 0.000 0.282 142 E C -0.942 175.537 176.600 -0.200 0.000 1.046 142 E CA -0.304 56.024 56.400 -0.120 0.000 0.857 142 E CB 0.556 30.206 29.700 -0.084 0.000 1.055 142 E HN 0.412 nan 8.360 nan 0.000 0.409 143 I N 3.586 123.916 120.570 -0.399 0.000 2.404 143 I HA 0.158 4.329 4.170 0.001 0.000 0.293 143 I C -0.074 175.693 176.117 -0.583 0.000 0.992 143 I CA -0.680 60.316 61.300 -0.507 0.000 1.149 143 I CB 2.130 39.718 38.000 -0.687 0.000 1.315 143 I HN 0.392 nan 8.210 nan 0.000 0.446 144 T N 4.977 119.278 114.554 -0.423 0.000 2.723 144 T HA 0.355 4.706 4.350 0.001 0.000 0.297 144 T C 0.442 174.832 174.700 -0.516 0.000 0.925 144 T CA -0.511 61.350 62.100 -0.398 0.000 1.030 144 T CB 0.784 69.486 68.868 -0.277 0.000 0.905 144 T HN 0.784 nan 8.240 nan 0.000 0.502 145 G N 2.640 110.949 108.800 -0.819 0.000 2.477 145 G HA2 0.731 4.692 3.960 0.001 0.000 0.304 145 G HA3 0.731 4.692 3.960 0.001 0.000 0.304 145 G C -0.644 173.725 174.900 -0.885 0.000 1.175 145 G CA -0.836 43.589 45.100 -1.126 0.000 0.907 145 G HN 0.857 nan 8.290 nan 0.000 0.509 146 L N -1.986 118.979 121.223 -0.430 0.000 2.469 146 L HA 0.890 5.231 4.340 0.001 0.000 0.256 146 L C -1.084 175.799 176.870 0.022 0.000 1.006 146 L CA -1.270 53.422 54.840 -0.247 0.000 0.832 146 L CB 2.598 44.446 42.059 -0.352 0.000 1.421 146 L HN 0.483 nan 8.230 nan 0.000 0.410 147 K N 2.570 122.957 120.400 -0.021 0.000 2.545 147 K HA 0.534 4.855 4.320 0.001 0.000 0.252 147 K C -1.189 175.409 176.600 -0.003 0.000 0.948 147 K CA -0.665 55.646 56.287 0.040 0.000 0.827 147 K CB 1.728 34.249 32.500 0.034 0.000 1.128 147 K HN 0.750 nan 8.250 nan 0.000 0.429 148 L N 3.226 124.510 121.223 0.103 0.000 2.559 148 L HA 0.084 4.425 4.340 0.001 0.000 0.274 148 L C 1.130 178.092 176.870 0.153 0.000 1.205 148 L CA -0.012 54.938 54.840 0.183 0.000 0.907 148 L CB 0.211 42.436 42.059 0.277 0.000 1.153 148 L HN 0.765 nan 8.230 nan 0.000 0.490 149 G N 1.981 110.871 108.800 0.151 0.000 2.483 149 G HA2 0.137 4.098 3.960 0.001 0.000 0.248 149 G HA3 0.137 4.098 3.960 0.001 0.000 0.248 149 G C 0.578 175.660 174.900 0.302 0.000 1.248 149 G CA -0.509 44.662 45.100 0.118 0.000 0.838 149 G HN 0.497 nan 8.290 nan 0.000 0.566 150 F N 0.923 120.930 119.950 0.095 0.000 2.216 150 F HA -0.044 4.484 4.527 0.001 0.000 0.300 150 F C 2.923 178.846 175.800 0.204 0.000 1.085 150 F CA 1.371 59.455 58.000 0.140 0.000 1.326 150 F CB -0.943 38.110 39.000 0.089 0.000 1.027 150 F HN 0.378 nan 8.300 nan 0.000 0.497 151 T N 0.406 115.151 114.554 0.318 0.000 2.896 151 T HA -0.105 4.245 4.350 0.001 0.000 0.263 151 T C 2.133 176.932 174.700 0.166 0.000 1.050 151 T CA 0.667 62.884 62.100 0.195 0.000 1.140 151 T CB -0.511 68.441 68.868 0.140 0.000 0.877 151 T HN 0.119 nan 8.240 nan 0.000 0.457 152 L N 0.957 122.295 121.223 0.192 0.000 2.042 152 L HA -0.025 4.316 4.340 0.001 0.000 0.210 152 L C 2.049 179.034 176.870 0.191 0.000 1.076 152 L CA 1.443 56.387 54.840 0.173 0.000 0.749 152 L CB -0.672 41.500 42.059 0.187 0.000 0.893 152 L HN 0.105 nan 8.230 nan 0.000 0.432 153 L N -0.407 120.991 121.223 0.291 0.000 1.989 153 L HA -0.207 4.134 4.340 0.001 0.000 0.211 153 L C 2.778 179.841 176.870 0.321 0.000 1.071 153 L CA 1.751 56.831 54.840 0.401 0.000 0.749 153 L CB -1.155 41.156 42.059 0.420 0.000 0.890 153 L HN 0.342 nan 8.230 nan 0.000 0.431 154 R N 0.221 120.776 120.500 0.092 0.000 2.073 154 R HA -0.134 4.207 4.340 0.001 0.000 0.234 154 R C 2.115 178.334 176.300 -0.135 0.000 1.134 154 R CA 1.825 57.694 56.100 -0.385 0.000 0.952 154 R CB -0.335 29.643 30.300 -0.536 0.000 0.850 154 R HN 0.544 nan 8.270 nan 0.000 0.433 155 E N -1.345 118.844 120.200 -0.019 0.000 2.166 155 E HA 0.046 4.397 4.350 0.001 0.000 0.192 155 E C 1.333 177.946 176.600 0.021 0.000 0.967 155 E CA 1.015 57.416 56.400 0.001 0.000 0.840 155 E CB 0.118 29.834 29.700 0.026 0.000 0.795 155 E HN 0.430 nan 8.360 nan 0.000 0.470 156 N N -0.437 118.280 118.700 0.028 0.000 2.463 156 N HA 0.053 4.794 4.740 0.001 0.000 0.183 156 N C 1.184 176.628 175.510 -0.109 0.000 1.064 156 N CA 0.245 53.265 53.050 -0.050 0.000 0.879 156 N CB 0.435 38.861 38.487 -0.102 0.000 1.148 156 N HN -0.059 nan 8.380 nan 0.000 0.451 157 L N -1.063 120.160 121.223 0.001 0.000 2.286 157 L HA 0.181 4.522 4.340 0.001 0.000 0.203 157 L C 0.206 177.044 176.870 -0.053 0.000 1.068 157 L CA 1.034 55.868 54.840 -0.010 0.000 0.811 157 L CB -0.105 42.047 42.059 0.155 0.000 0.989 157 L HN 0.148 nan 8.230 nan 0.000 0.467 158 Y N -0.705 119.635 120.300 0.066 0.000 2.751 158 Y HA 0.162 4.713 4.550 0.001 0.000 0.289 158 Y C 1.900 177.793 175.900 -0.012 0.000 1.110 158 Y CA -0.366 57.774 58.100 0.067 0.000 1.251 158 Y CB -0.786 37.773 38.460 0.164 0.000 1.178 158 Y HN 0.020 nan 8.280 nan 0.000 0.540 159 T N 0.166 114.760 114.554 0.067 0.000 2.624 159 T HA -0.232 4.119 4.350 0.001 0.000 0.266 159 T C 1.342 176.045 174.700 0.005 0.000 1.050 159 T CA 1.602 63.710 62.100 0.014 0.000 1.163 159 T CB -0.149 68.721 68.868 0.004 0.000 0.861 159 T HN 0.141 nan 8.240 nan 0.000 0.443 160 L N 0.186 121.418 121.223 0.016 0.000 2.769 160 L HA 0.330 4.671 4.340 0.001 0.000 0.240 160 L C 0.440 177.332 176.870 0.036 0.000 1.163 160 L CA -0.390 54.458 54.840 0.013 0.000 0.962 160 L CB -0.620 41.438 42.059 -0.001 0.000 1.258 160 L HN 0.331 nan 8.230 nan 0.000 0.513 161 C N 0.099 119.448 119.300 0.083 0.000 2.604 161 C HA 0.603 5.064 4.460 0.001 0.000 0.396 161 C C 1.530 176.589 174.990 0.115 0.000 1.282 161 C CA -1.041 58.056 59.018 0.132 0.000 2.292 161 C CB 0.243 28.152 27.740 0.281 0.000 2.633 161 C HN 0.583 nan 8.230 nan 0.000 0.620 162 G N 2.352 111.218 108.800 0.110 0.000 2.636 162 G HA2 0.295 4.256 3.960 0.001 0.000 0.246 162 G HA3 0.295 4.256 3.960 0.001 0.000 0.246 162 G C -0.934 174.033 174.900 0.111 0.000 1.216 162 G CA -0.454 44.699 45.100 0.087 0.000 0.854 162 G HN 0.625 nan 8.290 nan 0.000 0.572 163 P HA -0.125 nan 4.420 nan 0.000 0.220 163 P C 1.341 178.683 177.300 0.070 0.000 1.148 163 P CA 1.265 64.430 63.100 0.108 0.000 0.803 163 P CB 0.256 31.996 31.700 0.066 0.000 0.782 164 E N 0.414 120.643 120.200 0.047 0.000 2.285 164 E HA -0.139 4.212 4.350 0.001 0.000 0.194 164 E C 1.486 178.098 176.600 0.020 0.000 0.997 164 E CA 0.956 57.362 56.400 0.010 0.000 0.845 164 E CB -0.552 29.161 29.700 0.022 0.000 0.782 164 E HN 0.214 nan 8.360 nan 0.000 0.491 165 E N 0.349 120.610 120.200 0.101 0.000 2.086 165 E HA -0.094 4.257 4.350 0.001 0.000 0.190 165 E C 1.869 178.517 176.600 0.081 0.000 0.975 165 E CA 0.681 57.186 56.400 0.175 0.000 0.813 165 E CB -0.528 29.345 29.700 0.288 0.000 0.768 165 E HN 0.346 nan 8.360 nan 0.000 0.457 166 Y N 2.255 122.501 120.300 -0.089 0.000 2.293 166 Y HA -0.163 4.388 4.550 0.001 0.000 0.291 166 Y C 2.213 177.898 175.900 -0.357 0.000 1.137 166 Y CA 1.650 59.563 58.100 -0.311 0.000 1.202 166 Y CB 0.024 38.378 38.460 -0.176 0.000 0.990 166 Y HN -0.038 nan 8.280 nan 0.000 0.537 167 E N 0.401 120.369 120.200 -0.387 0.000 2.077 167 E HA -0.175 4.176 4.350 0.001 0.000 0.193 167 E C 2.130 178.423 176.600 -0.511 0.000 0.989 167 E CA 1.683 57.793 56.400 -0.483 0.000 0.800 167 E CB -0.588 28.949 29.700 -0.271 0.000 0.746 167 E HN 0.586 nan 8.360 nan 0.000 0.452 168 L N -0.231 120.747 121.223 -0.408 0.000 2.079 168 L HA -0.211 4.130 4.340 0.001 0.000 0.210 168 L C 2.418 178.831 176.870 -0.761 0.000 1.081 168 L CA 1.222 55.747 54.840 -0.525 0.000 0.752 168 L CB -0.499 41.325 42.059 -0.391 0.000 0.896 168 L HN 0.227 nan 8.230 nan 0.000 0.433 169 A N -0.026 122.405 122.820 -0.648 0.000 1.898 169 A HA -0.196 4.125 4.320 0.001 0.000 0.216 169 A C 2.287 179.509 177.584 -0.602 0.000 1.181 169 A CA 1.510 53.197 52.037 -0.584 0.000 0.620 169 A CB -0.270 18.254 19.000 -0.793 0.000 0.819 169 A HN 0.303 nan 8.150 nan 0.000 0.442 170 K N -0.866 119.032 120.400 -0.837 0.000 2.148 170 K HA -0.003 4.318 4.320 0.001 0.000 0.204 170 K C 1.944 178.235 176.600 -0.515 0.000 1.050 170 K CA 1.585 57.303 56.287 -0.948 0.000 0.942 170 K CB -0.225 31.418 32.500 -1.428 0.000 0.724 170 K HN 0.503 nan 8.250 nan 0.000 0.446 171 M N -0.142 119.157 119.600 -0.501 0.000 2.236 171 M HA -0.038 4.443 4.480 0.001 0.000 0.266 171 M C 1.600 177.682 176.300 -0.363 0.000 1.070 171 M CA 1.328 56.406 55.300 -0.370 0.000 1.137 171 M CB 0.222 32.593 32.600 -0.383 0.000 1.378 171 M HN 0.068 nan 8.290 nan 0.000 0.426 172 L N -0.973 119.927 121.223 -0.538 0.000 2.609 172 L HA 0.141 4.482 4.340 0.001 0.000 0.230 172 L C 0.857 177.577 176.870 -0.250 0.000 1.087 172 L CA -0.245 54.261 54.840 -0.556 0.000 0.874 172 L CB -0.060 41.249 42.059 -1.249 0.000 1.114 172 L HN 0.212 nan 8.230 nan 0.000 0.488 173 T N -0.270 114.190 114.554 -0.156 0.000 2.916 173 T HA 0.334 4.685 4.350 0.001 0.000 0.303 173 T C 0.183 174.910 174.700 0.044 0.000 1.025 173 T CA -0.327 61.787 62.100 0.023 0.000 1.142 173 T CB 1.212 70.075 68.868 -0.008 0.000 0.947 173 T HN 0.152 nan 8.240 nan 0.000 0.544 174 R N 1.148 121.701 120.500 0.089 0.000 2.923 174 R HA 0.461 4.802 4.340 0.001 0.000 0.252 174 R C -0.187 176.176 176.300 0.105 0.000 1.130 174 R CA -1.197 54.950 56.100 0.079 0.000 1.043 174 R CB 1.515 31.868 30.300 0.089 0.000 1.205 174 R HN 0.598 nan 8.270 nan 0.000 0.495 175 K N 0.377 120.836 120.400 0.099 0.000 2.451 175 K HA 0.173 4.493 4.320 0.001 0.000 0.280 175 K C 0.184 176.884 176.600 0.166 0.000 1.020 175 K CA 0.202 56.598 56.287 0.182 0.000 1.008 175 K CB 0.690 33.321 32.500 0.218 0.000 0.917 175 K HN 0.711 nan 8.250 nan 0.000 0.478 176 G N 0.166 109.036 108.800 0.117 0.000 3.021 176 G HA2 0.551 4.511 3.960 0.001 0.000 0.290 176 G HA3 0.551 4.511 3.960 0.001 0.000 0.290 176 G C -1.369 173.409 174.900 -0.204 0.000 1.291 176 G CA -0.463 44.626 45.100 -0.019 0.000 0.834 176 G HN 0.452 nan 8.290 nan 0.000 0.564 177 S N -1.708 113.710 115.700 -0.469 0.000 2.535 177 S HA 0.361 4.832 4.470 0.001 0.000 0.272 177 S C 0.339 174.507 174.600 -0.719 0.000 1.149 177 S CA -0.631 57.118 58.200 -0.751 0.000 0.888 177 S CB 1.328 63.737 63.200 -1.317 0.000 1.110 177 S HN 0.482 nan 8.310 nan 0.000 0.463 178 L N 3.324 124.340 121.223 -0.344 0.000 2.492 178 L HA 0.314 4.654 4.340 0.001 0.000 0.223 178 L C 0.151 177.166 176.870 0.242 0.000 1.132 178 L CA 0.302 55.181 54.840 0.066 0.000 0.850 178 L CB -0.513 41.598 42.059 0.088 0.000 0.966 178 L HN 0.868 nan 8.230 nan 0.000 0.454 179 F N -0.085 119.907 119.950 0.070 0.000 3.079 179 F HA -0.363 4.165 4.527 0.002 0.000 0.274 179 F C 1.822 177.686 175.800 0.107 0.000 0.940 179 F CA 0.925 58.976 58.000 0.085 0.000 0.932 179 F CB -2.147 36.955 39.000 0.170 0.000 0.891 179 F HN 0.247 nan 8.300 nan 0.000 0.722 180 Q N 1.325 121.211 119.800 0.142 0.000 2.096 180 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 180 Q C 2.052 178.089 176.000 0.062 0.000 0.982 180 Q CA 2.237 58.094 55.803 0.091 0.000 0.850 180 Q CB -0.112 28.627 28.738 0.001 0.000 0.901 180 Q HN 0.861 nan 8.270 nan 0.000 0.422 181 N N -0.777 117.944 118.700 0.035 0.000 2.396 181 N HA -0.111 4.630 4.740 0.001 0.000 0.180 181 N C 1.472 177.013 175.510 0.052 0.000 1.028 181 N CA 0.769 53.831 53.050 0.021 0.000 0.893 181 N CB -0.006 38.472 38.487 -0.015 0.000 0.967 181 N HN 0.181 nan 8.380 nan 0.000 0.440 182 I N 0.925 121.558 120.570 0.104 0.000 2.406 182 I HA -0.051 4.119 4.170 0.001 0.000 0.249 182 I C 2.167 178.343 176.117 0.097 0.000 1.122 182 I CA 0.661 62.028 61.300 0.112 0.000 1.431 182 I CB -1.061 37.044 38.000 0.175 0.000 1.087 182 I HN 0.248 nan 8.210 nan 0.000 0.424 183 L N 0.958 122.256 121.223 0.124 0.000 2.093 183 L HA -0.135 4.206 4.340 0.001 0.000 0.208 183 L C 2.770 179.640 176.870 -0.000 0.000 1.085 183 L CA 1.180 56.058 54.840 0.063 0.000 0.755 183 L CB -0.563 41.544 42.059 0.081 0.000 0.904 183 L HN 0.178 nan 8.230 nan 0.000 0.435 184 A N -0.032 122.800 122.820 0.021 0.000 1.972 184 A HA -0.191 4.130 4.320 0.001 0.000 0.219 184 A C 2.110 179.708 177.584 0.024 0.000 1.169 184 A CA 1.516 53.560 52.037 0.013 0.000 0.635 184 A CB -0.216 18.797 19.000 0.022 0.000 0.810 184 A HN 0.327 nan 8.150 nan 0.000 0.446 185 K N -0.901 119.517 120.400 0.029 0.000 2.372 185 K HA 0.122 4.443 4.320 0.001 0.000 0.200 185 K C 0.719 177.338 176.600 0.031 0.000 1.022 185 K CA -0.302 56.007 56.287 0.037 0.000 1.125 185 K CB 0.301 32.819 32.500 0.031 0.000 0.855 185 K HN 0.348 nan 8.250 nan 0.000 0.524 186 R N 2.521 123.024 120.500 0.006 0.000 2.441 186 R HA 0.134 4.474 4.340 0.001 0.000 0.284 186 R C -2.338 173.959 176.300 -0.004 0.000 1.070 186 R CA -1.679 54.407 56.100 -0.024 0.000 1.047 186 R CB 0.390 30.642 30.300 -0.080 0.000 1.016 186 R HN -0.114 nan 8.270 nan 0.000 0.477 187 P HA -0.099 nan 4.420 nan 0.000 0.266 187 P C -0.600 176.721 177.300 0.035 0.000 1.186 187 P CA 0.346 63.476 63.100 0.049 0.000 0.767 187 P CB 0.191 31.889 31.700 -0.004 0.000 0.820 188 F N 1.191 121.011 119.950 -0.216 0.000 2.506 188 F HA 0.134 4.661 4.527 0.001 0.000 0.351 188 F C 1.255 176.915 175.800 -0.234 0.000 1.136 188 F CA -0.235 57.605 58.000 -0.266 0.000 1.298 188 F CB -0.776 38.150 39.000 -0.123 0.000 1.145 188 F HN 0.144 nan 8.300 nan 0.000 0.593 189 F N 0.466 120.502 119.950 0.143 0.000 2.572 189 F HA 0.179 4.707 4.527 0.001 0.000 0.370 189 F C 1.093 177.008 175.800 0.191 0.000 1.103 189 F CA -0.691 57.379 58.000 0.116 0.000 1.286 189 F CB -0.191 38.825 39.000 0.026 0.000 1.105 189 F HN 0.405 nan 8.300 nan 0.000 0.583 190 T N -0.214 114.558 114.554 0.363 0.000 2.913 190 T HA 0.311 4.662 4.350 0.001 0.000 0.287 190 T C 0.916 175.758 174.700 0.237 0.000 1.008 190 T CA -0.893 61.352 62.100 0.241 0.000 1.067 190 T CB 1.375 70.339 68.868 0.160 0.000 0.996 190 T HN 0.482 nan 8.240 nan 0.000 0.513 191 K N 0.501 120.996 120.400 0.159 0.000 2.155 191 K HA 0.047 4.368 4.320 0.001 0.000 0.203 191 K C 2.246 178.900 176.600 0.091 0.000 1.052 191 K CA 0.925 57.285 56.287 0.122 0.000 0.948 191 K CB -0.012 32.538 32.500 0.084 0.000 0.728 191 K HN 0.553 nan 8.250 nan 0.000 0.448 192 E N -0.132 120.117 120.200 0.083 0.000 2.216 192 E HA 0.009 4.360 4.350 0.001 0.000 0.192 192 E C 1.764 178.408 176.600 0.073 0.000 0.988 192 E CA 0.963 57.400 56.400 0.062 0.000 0.834 192 E CB 0.078 29.806 29.700 0.046 0.000 0.772 192 E HN 0.404 nan 8.360 nan 0.000 0.479 193 G N 0.031 108.898 108.800 0.111 0.000 2.618 193 G HA2 -0.200 3.760 3.960 0.001 0.000 0.222 193 G HA3 -0.200 3.760 3.960 0.001 0.000 0.222 193 G C 1.360 176.363 174.900 0.172 0.000 1.520 193 G CA 0.246 45.423 45.100 0.128 0.000 0.930 193 G HN 0.208 nan 8.290 nan 0.000 0.547 194 Y N 2.163 122.523 120.300 0.100 0.000 2.165 194 Y HA -0.084 4.467 4.550 0.001 0.000 0.286 194 Y C 2.722 178.708 175.900 0.143 0.000 1.155 194 Y CA 1.782 59.943 58.100 0.102 0.000 1.164 194 Y CB -0.679 37.828 38.460 0.078 0.000 0.978 194 Y HN 0.149 nan 8.280 nan 0.000 0.513 195 G N -1.226 107.578 108.800 0.007 0.000 2.448 195 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 195 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 195 G C 1.771 176.626 174.900 -0.075 0.000 1.127 195 G CA 1.207 46.281 45.100 -0.044 0.000 0.766 195 G HN 0.542 nan 8.290 nan 0.000 0.552 196 S N 0.201 115.885 115.700 -0.027 0.000 2.489 196 S HA 0.149 4.620 4.470 0.001 0.000 0.228 196 S C 1.272 175.848 174.600 -0.041 0.000 0.995 196 S CA 0.059 58.245 58.200 -0.024 0.000 0.934 196 S CB -0.464 62.742 63.200 0.011 0.000 0.771 196 S HN 0.581 nan 8.310 nan 0.000 0.522 197 I N -0.812 119.725 120.570 -0.054 0.000 2.662 197 I HA 0.581 4.752 4.170 0.001 0.000 0.291 197 I C -0.260 175.802 176.117 -0.091 0.000 1.046 197 I CA -1.145 60.129 61.300 -0.043 0.000 1.361 197 I CB 0.578 38.587 38.000 0.015 0.000 1.429 197 I HN -0.270 nan 8.210 nan 0.000 0.558 198 K N 4.620 124.947 120.400 -0.122 0.000 2.412 198 K HA 0.259 4.580 4.320 0.001 0.000 0.281 198 K C -0.779 175.726 176.600 -0.159 0.000 1.027 198 K CA 0.127 56.273 56.287 -0.234 0.000 0.989 198 K CB 0.450 32.641 32.500 -0.516 0.000 0.935 198 K HN 0.477 nan 8.250 nan 0.000 0.475 199 K N 3.718 124.066 120.400 -0.087 0.000 2.426 199 K HA 0.412 4.733 4.320 0.001 0.000 0.254 199 K C -0.721 175.974 176.600 0.159 0.000 0.936 199 K CA -0.763 55.628 56.287 0.173 0.000 0.801 199 K CB 1.736 34.318 32.500 0.135 0.000 1.139 199 K HN 0.308 nan 8.250 nan 0.000 0.424 200 I N 2.443 123.198 120.570 0.309 0.000 2.406 200 I HA 0.238 4.408 4.170 0.001 0.000 0.290 200 I C -0.871 175.533 176.117 0.478 0.000 0.999 200 I CA -0.760 60.741 61.300 0.336 0.000 1.124 200 I CB 1.094 39.283 38.000 0.314 0.000 1.289 200 I HN 0.455 nan 8.210 nan 0.000 0.441 201 Y N 6.796 127.277 120.300 0.301 0.000 2.369 201 Y HA 0.661 5.212 4.550 0.001 0.000 0.337 201 Y C -0.750 175.378 175.900 0.380 0.000 0.961 201 Y CA -0.650 57.623 58.100 0.290 0.000 1.186 201 Y CB 1.007 39.515 38.460 0.081 0.000 1.139 201 Y HN 0.300 nan 8.280 nan 0.000 0.494 202 V N 7.264 127.262 119.914 0.140 0.000 2.483 202 V HA 0.454 4.575 4.120 0.001 0.000 0.295 202 V C -0.676 175.503 176.094 0.143 0.000 1.035 202 V CA -0.661 61.764 62.300 0.208 0.000 0.896 202 V CB 0.907 32.773 31.823 0.071 0.000 0.986 202 V HN 0.821 nan 8.190 nan 0.000 0.447 203 W N 2.524 123.808 121.300 -0.026 0.000 2.989 203 W HA 0.664 5.325 4.660 0.001 0.000 0.344 203 W C -1.522 175.007 176.519 0.017 0.000 1.233 203 W CA -0.934 56.401 57.345 -0.017 0.000 1.187 203 W CB 1.340 30.904 29.460 0.173 0.000 1.443 203 W HN 0.568 nan 8.180 nan 0.000 0.573 204 T N 1.043 115.508 114.554 -0.149 0.000 2.876 204 T HA 0.260 4.611 4.350 0.001 0.000 0.289 204 T C 0.384 174.894 174.700 -0.316 0.000 1.014 204 T CA -0.008 61.865 62.100 -0.379 0.000 0.986 204 T CB 1.077 69.830 68.868 -0.192 0.000 1.021 204 T HN 0.418 nan 8.240 nan 0.000 0.458 205 D N 2.857 122.952 120.400 -0.508 0.000 2.363 205 D HA -0.007 4.634 4.640 0.001 0.000 0.226 205 D C 1.265 177.571 176.300 0.010 0.000 1.020 205 D CA 0.550 54.462 54.000 -0.147 0.000 0.892 205 D CB 0.140 40.847 40.800 -0.155 0.000 0.900 205 D HN 0.471 nan 8.370 nan 0.000 0.531 206 Q N 0.045 119.824 119.800 -0.034 0.000 2.360 206 Q HA 0.058 4.399 4.340 0.001 0.000 0.202 206 Q C -0.229 175.792 176.000 0.036 0.000 0.915 206 Q CA -0.105 55.698 55.803 0.001 0.000 0.943 206 Q CB 0.142 28.860 28.738 -0.034 0.000 1.064 206 Q HN 0.182 nan 8.270 nan 0.000 0.511 207 D N 0.592 121.043 120.400 0.086 0.000 2.417 207 D HA -0.070 4.571 4.640 0.001 0.000 0.250 207 D C 0.215 176.567 176.300 0.086 0.000 1.166 207 D CA 0.360 54.428 54.000 0.114 0.000 0.881 207 D CB 0.953 41.893 40.800 0.233 0.000 1.164 207 D HN 0.097 nan 8.370 nan 0.000 0.467 208 E N 3.236 123.440 120.200 0.008 0.000 2.479 208 E HA 0.071 4.422 4.350 0.001 0.000 0.193 208 E C 1.109 177.613 176.600 -0.161 0.000 1.049 208 E CA 0.208 56.599 56.400 -0.014 0.000 0.870 208 E CB 0.458 30.156 29.700 -0.003 0.000 0.944 208 E HN 0.647 nan 8.360 nan 0.000 0.492 209 I N -2.361 117.997 120.570 -0.354 0.000 3.570 209 I HA 0.095 4.266 4.170 0.001 0.000 0.270 209 I C 0.338 176.268 176.117 -0.312 0.000 1.162 209 I CA -0.003 60.784 61.300 -0.856 0.000 1.413 209 I CB 0.079 37.465 38.000 -1.023 0.000 1.437 209 I HN -0.194 nan 8.210 nan 0.000 0.457 210 F N 4.640 124.412 119.950 -0.296 0.000 2.541 210 F HA 0.433 4.960 4.527 0.001 0.000 0.351 210 F C 0.382 176.317 175.800 0.225 0.000 1.209 210 F CA -1.289 56.752 58.000 0.069 0.000 1.277 210 F CB -0.634 38.560 39.000 0.324 0.000 1.632 210 F HN -0.073 nan 8.300 nan 0.000 0.619 211 L N 3.865 125.276 121.223 0.314 0.000 2.492 211 L HA 0.005 4.346 4.340 0.001 0.000 0.280 211 L C -0.895 176.192 176.870 0.362 0.000 1.240 211 L CA -1.312 53.703 54.840 0.292 0.000 0.831 211 L CB 0.186 42.381 42.059 0.226 0.000 1.100 211 L HN 0.198 nan 8.230 nan 0.000 0.505 212 P HA -0.209 nan 4.420 nan 0.000 0.216 212 P C 1.315 178.754 177.300 0.231 0.000 1.150 212 P CA 1.142 64.478 63.100 0.393 0.000 0.843 212 P CB 0.147 32.077 31.700 0.383 0.000 0.787 213 E N -1.408 118.915 120.200 0.204 0.000 2.085 213 E HA -0.232 4.119 4.350 0.001 0.000 0.194 213 E C 1.810 178.528 176.600 0.197 0.000 0.994 213 E CA 1.015 57.513 56.400 0.163 0.000 0.801 213 E CB -0.520 29.258 29.700 0.130 0.000 0.743 213 E HN 0.134 nan 8.360 nan 0.000 0.453 214 F N 1.534 121.523 119.950 0.064 0.000 2.146 214 F HA -0.114 4.414 4.527 0.001 0.000 0.298 214 F C 2.261 178.143 175.800 0.136 0.000 1.096 214 F CA 1.526 59.557 58.000 0.053 0.000 1.275 214 F CB -0.173 38.799 39.000 -0.047 0.000 1.008 214 F HN 0.010 nan 8.300 nan 0.000 0.480 215 Q N 0.104 119.902 119.800 -0.004 0.000 2.123 215 Q HA -0.113 4.228 4.340 0.001 0.000 0.199 215 Q C 2.378 178.058 176.000 -0.534 0.000 0.966 215 Q CA 1.539 57.197 55.803 -0.241 0.000 0.845 215 Q CB -0.260 28.447 28.738 -0.053 0.000 0.907 215 Q HN 0.457 nan 8.270 nan 0.000 0.439 216 L N -0.874 120.104 121.223 -0.409 0.000 2.141 216 L HA -0.145 4.196 4.340 0.001 0.000 0.209 216 L C 2.165 178.890 176.870 -0.242 0.000 1.094 216 L CA 0.841 55.462 54.840 -0.365 0.000 0.763 216 L CB -0.381 41.589 42.059 -0.149 0.000 0.908 216 L HN 0.350 nan 8.230 nan 0.000 0.437 217 W N 0.961 122.082 121.300 -0.298 0.000 2.381 217 W HA -0.195 4.466 4.660 0.002 0.000 0.301 217 W C 2.502 178.819 176.519 -0.336 0.000 1.205 217 W CA 1.351 58.543 57.345 -0.254 0.000 1.285 217 W CB -0.017 29.326 29.460 -0.196 0.000 1.133 217 W HN 0.099 nan 8.180 nan 0.000 0.521 218 Q N 0.007 119.550 119.800 -0.428 0.000 2.123 218 Q HA -0.164 4.177 4.340 0.001 0.000 0.199 218 Q C 2.226 177.839 176.000 -0.644 0.000 0.966 218 Q CA 1.809 57.245 55.803 -0.612 0.000 0.845 218 Q CB -0.382 28.049 28.738 -0.512 0.000 0.907 218 Q HN 0.411 nan 8.270 nan 0.000 0.439 219 I N 0.803 120.942 120.570 -0.719 0.000 2.226 219 I HA -0.262 3.908 4.170 0.001 0.000 0.245 219 I C 2.406 178.251 176.117 -0.453 0.000 1.100 219 I CA 1.196 62.095 61.300 -0.668 0.000 1.374 219 I CB -0.120 37.469 38.000 -0.684 0.000 1.057 219 I HN 0.197 nan 8.210 nan 0.000 0.413 220 E N 1.380 121.325 120.200 -0.424 0.000 2.152 220 E HA -0.229 4.122 4.350 0.001 0.000 0.192 220 E C 1.762 178.145 176.600 -0.360 0.000 0.983 220 E CA 1.405 57.604 56.400 -0.334 0.000 0.818 220 E CB -0.247 29.284 29.700 -0.282 0.000 0.758 220 E HN 0.363 nan 8.360 nan 0.000 0.467 221 N N -0.995 117.383 118.700 -0.536 0.000 2.142 221 N HA -0.167 4.574 4.740 0.001 0.000 0.186 221 N C -0.572 174.844 175.510 -0.156 0.000 1.023 221 N CA 0.988 53.758 53.050 -0.466 0.000 0.852 221 N CB 0.015 37.985 38.487 -0.863 0.000 0.998 221 N HN 0.219 nan 8.380 nan 0.000 0.424 222 Y N 0.356 120.455 120.300 -0.336 0.000 2.359 222 Y HA 0.376 4.927 4.550 0.001 0.000 0.336 222 Y C -1.282 174.456 175.900 -0.269 0.000 1.098 222 Y CA -1.270 56.687 58.100 -0.238 0.000 1.272 222 Y CB 0.298 38.645 38.460 -0.189 0.000 1.112 222 Y HN -0.244 nan 8.280 nan 0.000 0.481 223 K N 6.801 126.987 120.400 -0.355 0.000 2.430 223 K HA 0.172 4.493 4.320 0.001 0.000 0.280 223 K C -2.441 173.923 176.600 -0.394 0.000 1.063 223 K CA -1.082 54.999 56.287 -0.342 0.000 1.071 223 K CB -0.056 32.289 32.500 -0.258 0.000 0.899 223 K HN 0.387 nan 8.250 nan 0.000 0.473 224 P HA 0.049 nan 4.420 nan 0.000 0.272 224 P C 0.008 177.223 177.300 -0.142 0.000 1.223 224 P CA -0.283 62.692 63.100 -0.209 0.000 0.784 224 P CB 0.693 32.333 31.700 -0.101 0.000 0.923 225 D N 0.331 120.675 120.400 -0.093 0.000 2.224 225 D HA -0.061 4.580 4.640 0.001 0.000 0.205 225 D C 0.562 176.882 176.300 0.033 0.000 0.965 225 D CA 1.448 55.427 54.000 -0.034 0.000 0.852 225 D CB 0.388 41.174 40.800 -0.023 0.000 0.947 225 D HN 0.182 nan 8.370 nan 0.000 0.494 226 K N 0.442 120.877 120.400 0.059 0.000 2.542 226 K HA 0.365 4.686 4.320 0.001 0.000 0.259 226 K C -1.618 175.026 176.600 0.075 0.000 0.932 226 K CA -0.670 55.648 56.287 0.050 0.000 0.820 226 K CB 2.776 35.369 32.500 0.154 0.000 1.345 226 K HN -0.292 nan 8.250 nan 0.000 0.432 227 V N 4.166 124.071 119.914 -0.015 0.000 2.487 227 V HA 0.482 4.603 4.120 0.001 0.000 0.298 227 V C -1.262 174.846 176.094 0.022 0.000 1.028 227 V CA -0.811 61.571 62.300 0.138 0.000 0.860 227 V CB 1.467 33.369 31.823 0.132 0.000 0.991 227 V HN 0.591 nan 8.190 nan 0.000 0.427 228 Y N 3.040 123.515 120.300 0.292 0.000 2.341 228 Y HA 0.527 5.078 4.550 0.001 0.000 0.338 228 Y C 0.225 176.244 175.900 0.199 0.000 0.965 228 Y CA -0.616 57.605 58.100 0.200 0.000 1.108 228 Y CB 1.866 40.405 38.460 0.132 0.000 1.180 228 Y HN 0.450 nan 8.280 nan 0.000 0.458 229 K N 3.392 123.907 120.400 0.191 0.000 2.339 229 K HA 0.571 4.892 4.320 0.001 0.000 0.264 229 K C -1.473 175.048 176.600 -0.131 0.000 0.986 229 K CA -0.551 55.645 56.287 -0.152 0.000 0.866 229 K CB 0.942 33.318 32.500 -0.207 0.000 1.103 229 K HN 0.513 nan 8.250 nan 0.000 0.441 230 V N 4.606 124.403 119.914 -0.196 0.000 2.461 230 V HA 0.116 4.237 4.120 0.001 0.000 0.275 230 V C 0.071 176.053 176.094 -0.186 0.000 1.047 230 V CA -0.647 61.566 62.300 -0.145 0.000 0.955 230 V CB 1.186 32.924 31.823 -0.142 0.000 0.988 230 V HN 0.723 nan 8.190 nan 0.000 0.471 231 E N 3.661 123.785 120.200 -0.127 0.000 2.290 231 E HA 0.474 4.825 4.350 0.001 0.000 0.277 231 E C 0.809 177.351 176.600 -0.097 0.000 1.035 231 E CA 1.065 57.395 56.400 -0.116 0.000 0.873 231 E CB 1.002 30.657 29.700 -0.075 0.000 1.029 231 E HN 1.007 nan 8.360 nan 0.000 0.419 232 G N 2.470 111.212 108.800 -0.097 0.000 2.553 232 G HA2 0.046 4.007 3.960 0.001 0.000 0.242 232 G HA3 0.046 4.007 3.960 0.001 0.000 0.242 232 G C 0.476 175.329 174.900 -0.079 0.000 1.277 232 G CA -0.180 44.877 45.100 -0.072 0.000 0.910 232 G HN 1.198 nan 8.290 nan 0.000 0.576 233 G N -0.803 107.961 108.800 -0.061 0.000 2.645 233 G HA2 0.400 4.360 3.960 0.001 0.000 0.246 233 G HA3 0.400 4.360 3.960 0.001 0.000 0.246 233 G C -0.081 174.786 174.900 -0.056 0.000 1.322 233 G CA 1.218 46.280 45.100 -0.064 0.000 0.898 233 G HN 2.809 nan 8.290 nan 0.000 0.573 234 D N -3.852 116.509 120.400 -0.066 0.000 2.958 234 D HA 0.482 5.122 4.640 0.001 0.000 0.306 234 D C 0.875 177.141 176.300 -0.057 0.000 1.226 234 D CA 0.173 54.147 54.000 -0.043 0.000 1.032 234 D CB -0.102 40.679 40.800 -0.032 0.000 1.400 234 D HN 0.561 nan 8.370 nan 0.000 0.587 235 H N -0.551 118.423 119.070 -0.160 0.000 2.422 235 H HA 0.071 4.628 4.556 0.001 0.000 0.298 235 H C 0.003 175.183 175.328 -0.246 0.000 1.098 235 H CA 1.335 57.250 56.048 -0.221 0.000 1.315 235 H CB 0.242 29.837 29.762 -0.279 0.000 1.382 235 H HN -0.034 nan 8.280 nan 0.000 0.523 236 K N 1.468 121.697 120.400 -0.286 0.000 2.363 236 K HA 0.091 4.412 4.320 0.001 0.000 0.240 236 K C 0.868 177.369 176.600 -0.165 0.000 1.169 236 K CA -0.034 56.059 56.287 -0.323 0.000 1.131 236 K CB -0.010 32.204 32.500 -0.477 0.000 1.771 236 K HN 0.391 nan 8.250 nan 0.000 0.380 237 L N 0.916 122.060 121.223 -0.132 0.000 2.201 237 L HA -0.205 4.136 4.340 0.001 0.000 0.212 237 L C 2.400 179.283 176.870 0.022 0.000 1.105 237 L CA 0.990 55.749 54.840 -0.136 0.000 0.775 237 L CB -0.154 41.683 42.059 -0.370 0.000 0.913 237 L HN 0.436 nan 8.230 nan 0.000 0.440 238 Q N 0.419 120.328 119.800 0.182 0.000 2.488 238 Q HA -0.112 4.229 4.340 0.001 0.000 0.211 238 Q C 1.657 177.638 176.000 -0.032 0.000 0.967 238 Q CA 1.342 57.197 55.803 0.088 0.000 0.926 238 Q CB -0.027 28.698 28.738 -0.022 0.000 0.992 238 Q HN 0.558 nan 8.270 nan 0.000 0.506 239 L N 0.504 121.692 121.223 -0.058 0.000 2.433 239 L HA 0.055 4.396 4.340 0.001 0.000 0.200 239 L C 2.302 179.159 176.870 -0.021 0.000 1.059 239 L CA 1.284 56.102 54.840 -0.037 0.000 0.835 239 L CB -0.283 41.779 42.059 0.005 0.000 1.076 239 L HN 0.219 nan 8.230 nan 0.000 0.481 240 T N -3.646 110.889 114.554 -0.032 0.000 3.054 240 T HA 0.066 4.417 4.350 0.001 0.000 0.259 240 T C 1.157 175.836 174.700 -0.035 0.000 1.092 240 T CA 0.406 62.490 62.100 -0.027 0.000 1.121 240 T CB 0.178 69.025 68.868 -0.034 0.000 0.912 240 T HN -0.053 nan 8.240 nan 0.000 0.489 241 K N 1.233 121.606 120.400 -0.045 0.000 3.165 241 K HA 0.297 4.618 4.320 0.001 0.000 0.206 241 K C 0.878 177.455 176.600 -0.038 0.000 1.123 241 K CA -0.059 56.199 56.287 -0.049 0.000 0.978 241 K CB 0.500 32.956 32.500 -0.075 0.000 0.749 241 K HN 0.245 nan 8.250 nan 0.000 0.454 242 T N 0.823 115.362 114.554 -0.026 0.000 2.665 242 T HA -0.224 4.127 4.350 0.001 0.000 0.268 242 T C 1.833 176.517 174.700 -0.027 0.000 1.035 242 T CA 1.578 63.668 62.100 -0.018 0.000 1.151 242 T CB 0.108 68.960 68.868 -0.027 0.000 0.862 242 T HN 0.380 nan 8.240 nan 0.000 0.438 243 K N 1.001 121.384 120.400 -0.028 0.000 2.063 243 K HA -0.215 4.106 4.320 0.001 0.000 0.208 243 K C 2.144 178.721 176.600 -0.037 0.000 1.048 243 K CA 1.733 58.004 56.287 -0.028 0.000 0.928 243 K CB -0.091 32.398 32.500 -0.020 0.000 0.713 243 K HN 0.228 nan 8.250 nan 0.000 0.442 244 E N 0.761 120.935 120.200 -0.043 0.000 2.072 244 E HA -0.126 4.225 4.350 0.001 0.000 0.191 244 E C 1.942 178.493 176.600 -0.083 0.000 0.985 244 E CA 0.995 57.361 56.400 -0.056 0.000 0.801 244 E CB -0.046 29.620 29.700 -0.057 0.000 0.750 244 E HN 0.295 nan 8.360 nan 0.000 0.452 245 I N 0.711 121.235 120.570 -0.075 0.000 2.252 245 I HA -0.188 3.982 4.170 0.001 0.000 0.245 245 I C 2.213 178.252 176.117 -0.129 0.000 1.102 245 I CA 1.288 62.537 61.300 -0.085 0.000 1.385 245 I CB -1.410 36.593 38.000 0.005 0.000 1.064 245 I HN 0.058 nan 8.210 nan 0.000 0.414 246 A N 0.504 123.257 122.820 -0.110 0.000 1.940 246 A HA -0.212 4.109 4.320 0.001 0.000 0.219 246 A C 2.230 179.757 177.584 -0.095 0.000 1.176 246 A CA 1.578 53.536 52.037 -0.130 0.000 0.631 246 A CB -0.582 18.375 19.000 -0.071 0.000 0.814 246 A HN 0.498 nan 8.150 nan 0.000 0.446 247 E N -0.418 119.740 120.200 -0.070 0.000 2.072 247 E HA -0.119 4.231 4.350 0.001 0.000 0.191 247 E C 1.846 178.391 176.600 -0.090 0.000 0.985 247 E CA 1.138 57.511 56.400 -0.045 0.000 0.801 247 E CB -0.257 29.424 29.700 -0.031 0.000 0.750 247 E HN 0.705 nan 8.360 nan 0.000 0.452 248 I N 0.970 121.424 120.570 -0.192 0.000 2.252 248 I HA -0.261 3.910 4.170 0.001 0.000 0.245 248 I C 2.230 178.195 176.117 -0.253 0.000 1.102 248 I CA 0.961 62.028 61.300 -0.390 0.000 1.385 248 I CB -0.104 37.558 38.000 -0.564 0.000 1.064 248 I HN 0.112 nan 8.210 nan 0.000 0.414 249 L N -0.007 121.092 121.223 -0.206 0.000 2.217 249 L HA -0.197 4.144 4.340 0.001 0.000 0.211 249 L C 2.573 179.457 176.870 0.024 0.000 1.107 249 L CA 0.834 55.566 54.840 -0.180 0.000 0.783 249 L CB -0.458 41.240 42.059 -0.601 0.000 0.919 249 L HN 0.279 nan 8.230 nan 0.000 0.442 250 Q N 0.753 120.572 119.800 0.032 0.000 2.079 250 Q HA -0.207 4.134 4.340 0.001 0.000 0.200 250 Q C 1.953 178.050 176.000 0.162 0.000 0.974 250 Q CA 1.653 57.571 55.803 0.193 0.000 0.840 250 Q CB -0.010 28.842 28.738 0.190 0.000 0.898 250 Q HN 0.421 nan 8.270 nan 0.000 0.430 251 E N -0.872 119.384 120.200 0.093 0.000 2.077 251 E HA -0.147 4.204 4.350 0.001 0.000 0.193 251 E C 1.955 178.641 176.600 0.143 0.000 0.989 251 E CA 1.404 57.868 56.400 0.107 0.000 0.800 251 E CB 0.027 29.799 29.700 0.120 0.000 0.746 251 E HN 0.218 nan 8.360 nan 0.000 0.452 252 V N 1.357 121.384 119.914 0.189 0.000 2.343 252 V HA -0.263 3.858 4.120 0.001 0.000 0.247 252 V C 2.347 178.596 176.094 0.259 0.000 1.051 252 V CA 1.796 64.284 62.300 0.314 0.000 1.036 252 V CB -0.686 31.334 31.823 0.328 0.000 0.654 252 V HN 0.303 nan 8.190 nan 0.000 0.451 253 A N -0.261 122.697 122.820 0.230 0.000 1.972 253 A HA -0.237 4.084 4.320 0.001 0.000 0.219 253 A C 1.903 179.548 177.584 0.103 0.000 1.169 253 A CA 1.968 54.096 52.037 0.152 0.000 0.635 253 A CB -0.479 18.666 19.000 0.243 0.000 0.810 253 A HN 0.553 nan 8.150 nan 0.000 0.446 254 D N -1.334 119.120 120.400 0.091 0.000 2.347 254 D HA 0.010 4.651 4.640 0.001 0.000 0.213 254 D C 1.413 177.684 176.300 -0.048 0.000 0.985 254 D CA 1.305 55.320 54.000 0.025 0.000 0.879 254 D CB 0.098 40.917 40.800 0.031 0.000 0.919 254 D HN 0.428 nan 8.370 nan 0.000 0.526 255 T N -0.901 113.587 114.554 -0.110 0.000 3.046 255 T HA 0.039 4.389 4.350 0.001 0.000 0.242 255 T C 0.095 174.512 174.700 -0.472 0.000 1.018 255 T CA 0.267 62.146 62.100 -0.368 0.000 1.131 255 T CB 0.327 68.839 68.868 -0.594 0.000 0.904 255 T HN -0.011 nan 8.240 nan 0.000 0.459 256 Y N 2.320 122.644 120.300 0.040 0.000 2.356 256 Y HA 0.487 5.038 4.550 0.001 0.000 0.334 256 Y C 0.492 176.392 175.900 0.001 0.000 0.958 256 Y CA -1.463 56.651 58.100 0.024 0.000 1.196 256 Y CB 0.560 39.041 38.460 0.035 0.000 1.137 256 Y HN 0.029 nan 8.280 nan 0.000 0.485 257 N N 0.000 118.776 118.700 0.127 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.088 53.050 0.063 0.000 0.885 257 N CB 0.000 38.507 38.487 0.033 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667