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 3fdu_1_D DATA FIRST_RESID 9 DATA SEQUENCE LHPHLNANLE GGVLTLAINR PEAKNALYGE LYLWIAKALD EADQNKDVRV DATA SEQUENCE VVLRGAEHDF TAGNDMKDFX XXXXXXXXGP AGQVPPFVLL KSAARLSKPL DATA SEQUENCE IIAVKGVAIG IGVTILLQAD LVFADNTALF QIPFVSLGLS PEGGASQLLV DATA SEQUENCE KQAGYHKAAE LLFTAKKFNA ETALQAGLVN EIVEDAYATA QATAQHLTAL DATA SEQUENCE PLASLKQTKA LMKHDLDQII ECIDHEAEIF MQRV 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.401 176.870 -0.782 0.000 1.165 9 L CA 0.000 54.499 54.840 -0.569 0.000 0.813 9 L CB 0.000 41.881 42.059 -0.296 0.000 0.961 10 H N 2.606 121.501 119.070 -0.292 0.000 2.600 10 H HA 0.346 4.902 4.556 -0.000 0.000 0.357 10 H C -2.080 173.147 175.328 -0.168 0.000 1.106 10 H CA -1.849 53.995 56.048 -0.340 0.000 1.193 10 H CB 2.082 31.486 29.762 -0.595 0.000 1.594 10 H HN 0.292 nan 8.280 nan 0.000 0.526 11 P HA -0.071 nan 4.420 nan 0.000 0.220 11 P C 0.738 178.072 177.300 0.057 0.000 1.148 11 P CA 1.282 64.347 63.100 -0.058 0.000 0.803 11 P CB 0.194 31.814 31.700 -0.135 0.000 0.782 12 H N -2.159 117.017 119.070 0.177 0.000 2.547 12 H HA 0.191 4.747 4.556 -0.000 0.000 0.266 12 H C 0.175 175.585 175.328 0.137 0.000 0.988 12 H CA -0.378 55.774 56.048 0.173 0.000 1.147 12 H CB 0.194 30.113 29.762 0.260 0.000 1.365 12 H HN 0.019 nan 8.280 nan 0.000 0.589 13 L N 1.630 122.998 121.223 0.241 0.000 2.457 13 L HA 0.246 4.586 4.340 -0.000 0.000 0.266 13 L C -0.948 175.980 176.870 0.097 0.000 0.979 13 L CA -0.562 54.378 54.840 0.168 0.000 0.857 13 L CB 1.192 43.384 42.059 0.222 0.000 1.213 13 L HN 0.102 nan 8.230 nan 0.000 0.418 14 N N 3.607 122.342 118.700 0.060 0.000 2.479 14 N HA 0.707 5.447 4.740 -0.000 0.000 0.285 14 N C -1.042 174.480 175.510 0.020 0.000 1.075 14 N CA -0.006 53.059 53.050 0.025 0.000 0.967 14 N CB 1.716 40.208 38.487 0.009 0.000 1.137 14 N HN 0.749 nan 8.380 nan 0.000 0.472 15 A N 2.675 125.499 122.820 0.007 0.000 2.355 15 A HA 0.503 4.823 4.320 -0.000 0.000 0.324 15 A C -0.796 176.784 177.584 -0.006 0.000 1.117 15 A CA -0.774 51.266 52.037 0.005 0.000 0.785 15 A CB 1.002 20.007 19.000 0.008 0.000 1.254 15 A HN 0.865 nan 8.150 nan 0.000 0.453 16 N N 0.274 118.971 118.700 -0.005 0.000 2.425 16 N HA 0.502 5.242 4.740 -0.000 0.000 0.289 16 N C -1.954 173.554 175.510 -0.003 0.000 1.074 16 N CA -0.417 52.629 53.050 -0.007 0.000 0.905 16 N CB 1.513 39.994 38.487 -0.010 0.000 1.586 16 N HN 0.598 nan 8.380 nan 0.000 0.490 17 L N 2.206 123.427 121.223 -0.003 0.000 2.343 17 L HA 0.876 5.216 4.340 -0.000 0.000 0.278 17 L C -0.890 175.980 176.870 -0.000 0.000 0.996 17 L CA -0.049 54.791 54.840 -0.000 0.000 0.831 17 L CB 0.959 43.018 42.059 0.000 0.000 1.232 17 L HN 0.717 nan 8.230 nan 0.000 0.413 18 E N 2.793 122.994 120.200 0.002 0.000 2.274 18 E HA 0.538 4.888 4.350 -0.000 0.000 0.269 18 E C 0.458 177.061 176.600 0.004 0.000 0.891 18 E CA -0.552 55.849 56.400 0.002 0.000 0.784 18 E CB 1.233 30.934 29.700 0.002 0.000 1.225 18 E HN 1.722 nan 8.360 nan 0.000 0.412 19 G N 0.536 109.339 108.800 0.004 0.000 2.305 19 G HA2 0.144 4.104 3.960 -0.000 0.000 0.287 19 G HA3 0.144 4.104 3.960 -0.000 0.000 0.287 19 G C 1.505 176.408 174.900 0.005 0.000 1.036 19 G CA 1.753 46.856 45.100 0.004 0.000 0.887 19 G HN 2.390 nan 8.290 nan 0.000 0.505 20 G N -3.278 105.524 108.800 0.005 0.000 2.199 20 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.254 20 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.254 20 G C 0.404 175.309 174.900 0.008 0.000 0.982 20 G CA 0.440 45.543 45.100 0.005 0.000 0.632 20 G HN 1.660 nan 8.290 nan 0.000 0.529 21 V N 1.942 121.863 119.914 0.010 0.000 2.364 21 V HA 0.603 4.723 4.120 -0.000 0.000 0.272 21 V C 0.471 176.572 176.094 0.011 0.000 1.036 21 V CA -0.558 61.751 62.300 0.014 0.000 0.880 21 V CB 1.423 33.257 31.823 0.017 0.000 0.991 21 V HN 0.485 nan 8.190 nan 0.000 0.460 22 L N 6.081 127.312 121.223 0.014 0.000 2.281 22 L HA 0.506 4.846 4.340 -0.000 0.000 0.285 22 L C 0.361 177.238 176.870 0.012 0.000 1.074 22 L CA 0.864 55.712 54.840 0.013 0.000 0.817 22 L CB 1.132 43.201 42.059 0.017 0.000 1.168 22 L HN 0.685 nan 8.230 nan 0.000 0.434 23 T N 6.874 121.430 114.554 0.003 0.000 2.749 23 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 23 T C -0.180 174.517 174.700 -0.004 0.000 0.970 23 T CA -0.240 61.855 62.100 -0.008 0.000 0.980 23 T CB 0.610 69.462 68.868 -0.028 0.000 0.924 23 T HN 0.448 nan 8.240 nan 0.000 0.456 24 L N 3.068 124.294 121.223 0.005 0.000 2.298 24 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 24 L C 0.081 176.958 176.870 0.012 0.000 1.013 24 L CA -0.911 53.942 54.840 0.022 0.000 0.824 24 L CB 1.212 43.299 42.059 0.047 0.000 1.221 24 L HN 0.686 nan 8.230 nan 0.000 0.418 25 A N 5.258 128.081 122.820 0.005 0.000 2.304 25 A HA 0.679 4.999 4.320 -0.000 0.000 0.314 25 A C -0.415 177.184 177.584 0.025 0.000 1.187 25 A CA -0.503 51.527 52.037 -0.011 0.000 0.810 25 A CB 0.614 19.581 19.000 -0.055 0.000 1.183 25 A HN 0.675 nan 8.150 nan 0.000 0.487 26 I N 2.458 123.047 120.570 0.031 0.000 2.452 26 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 26 I C 0.348 176.483 176.117 0.030 0.000 1.079 26 I CA 0.061 61.372 61.300 0.018 0.000 1.387 26 I CB 0.688 38.660 38.000 -0.047 0.000 1.404 26 I HN 0.673 nan 8.210 nan 0.000 0.522 27 N N 7.000 125.742 118.700 0.070 0.000 2.904 27 N HA 0.232 4.972 4.740 -0.000 0.000 0.257 27 N C -0.576 175.010 175.510 0.126 0.000 1.363 27 N CA -0.389 52.715 53.050 0.089 0.000 0.856 27 N CB 0.357 38.908 38.487 0.106 0.000 1.166 27 N HN 0.473 nan 8.380 nan 0.000 0.499 28 R N 2.867 123.374 120.500 0.013 0.000 2.638 28 R HA 0.275 4.615 4.340 -0.000 0.000 0.261 28 R C -2.011 174.256 176.300 -0.056 0.000 1.515 28 R CA -1.211 54.837 56.100 -0.088 0.000 1.623 28 R CB 0.782 30.863 30.300 -0.365 0.000 1.347 28 R HN 0.266 nan 8.270 nan 0.000 0.705 29 P HA -0.062 nan 4.420 nan 0.000 0.226 29 P C 1.010 178.313 177.300 0.005 0.000 1.153 29 P CA 1.233 64.339 63.100 0.010 0.000 0.777 29 P CB 0.356 32.074 31.700 0.030 0.000 0.794 30 E N 0.370 120.571 120.200 0.002 0.000 2.409 30 E HA 0.098 4.448 4.350 -0.000 0.000 0.198 30 E C 1.784 178.372 176.600 -0.020 0.000 1.024 30 E CA 1.189 57.590 56.400 0.002 0.000 0.861 30 E CB -0.834 28.878 29.700 0.020 0.000 0.788 30 E HN 0.412 nan 8.360 nan 0.000 0.521 31 A N -0.718 122.076 122.820 -0.043 0.000 2.610 31 A HA 0.497 4.817 4.320 -0.000 0.000 0.291 31 A C 0.795 178.349 177.584 -0.050 0.000 1.116 31 A CA 0.465 52.474 52.037 -0.047 0.000 0.963 31 A CB -0.095 18.867 19.000 -0.063 0.000 1.220 31 A HN 0.220 nan 8.150 nan 0.000 0.530 32 K N 0.404 120.781 120.400 -0.038 0.000 3.012 32 K HA -0.238 4.082 4.320 -0.000 0.000 0.259 32 K C 0.000 176.561 176.600 -0.066 0.000 0.989 32 K CA 0.658 56.924 56.287 -0.035 0.000 0.728 32 K CB -1.242 31.242 32.500 -0.028 0.000 1.260 32 K HN 0.587 nan 8.250 nan 0.000 0.480 33 N N -3.176 115.471 118.700 -0.089 0.000 2.782 33 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 33 N C -0.124 175.279 175.510 -0.179 0.000 1.101 33 N CA 1.199 54.166 53.050 -0.137 0.000 0.764 33 N CB -1.306 37.103 38.487 -0.130 0.000 1.122 33 N HN 0.620 nan 8.380 nan 0.000 0.561 34 A N 0.172 122.912 122.820 -0.134 0.000 2.561 34 A HA 0.301 4.621 4.320 -0.000 0.000 0.234 34 A C 0.613 178.086 177.584 -0.185 0.000 1.055 34 A CA 0.381 52.340 52.037 -0.129 0.000 0.756 34 A CB 0.222 19.185 19.000 -0.062 0.000 0.986 34 A HN 0.315 nan 8.150 nan 0.000 0.505 35 L N 2.648 123.701 121.223 -0.285 0.000 2.295 35 L HA 0.545 4.884 4.340 -0.000 0.000 0.285 35 L C -0.330 176.244 176.870 -0.493 0.000 1.035 35 L CA -0.712 53.758 54.840 -0.616 0.000 0.806 35 L CB 1.050 42.464 42.059 -1.074 0.000 1.214 35 L HN 0.855 nan 8.230 nan 0.000 0.426 36 Y N -0.072 119.919 120.300 -0.514 0.000 2.587 36 Y HA 0.668 5.218 4.550 -0.000 0.000 0.337 36 Y C 1.222 176.985 175.900 -0.228 0.000 1.065 36 Y CA -0.895 57.055 58.100 -0.251 0.000 1.126 36 Y CB 0.899 39.259 38.460 -0.168 0.000 1.279 36 Y HN 0.576 nan 8.280 nan 0.000 0.489 37 G N 0.879 109.773 108.800 0.156 0.000 2.681 37 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 37 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 37 G C 1.233 176.030 174.900 -0.171 0.000 1.210 37 G CA 1.628 46.792 45.100 0.107 0.000 0.783 37 G HN 0.799 nan 8.290 nan 0.000 0.609 38 E N -0.002 120.005 120.200 -0.321 0.000 2.077 38 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 38 E C 2.540 178.162 176.600 -1.630 0.000 0.989 38 E CA 0.995 56.885 56.400 -0.850 0.000 0.800 38 E CB -0.341 28.906 29.700 -0.754 0.000 0.746 38 E HN 0.399 nan 8.360 nan 0.000 0.452 39 L N 0.376 120.597 121.223 -1.670 0.000 2.093 39 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 39 L C 2.050 178.462 176.870 -0.764 0.000 1.085 39 L CA 1.457 55.467 54.840 -1.383 0.000 0.755 39 L CB -0.724 40.456 42.059 -1.466 0.000 0.904 39 L HN -0.001 nan 8.230 nan 0.000 0.435 40 Y N -0.145 119.802 120.300 -0.589 0.000 2.102 40 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 40 Y C 2.450 178.184 175.900 -0.276 0.000 1.178 40 Y CA 2.143 60.032 58.100 -0.352 0.000 1.146 40 Y CB -0.856 37.429 38.460 -0.291 0.000 0.968 40 Y HN 0.143 nan 8.280 nan 0.000 0.504 41 L N -2.177 118.939 121.223 -0.177 0.000 2.093 41 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 41 L C 2.242 179.117 176.870 0.009 0.000 1.085 41 L CA 0.835 55.613 54.840 -0.104 0.000 0.755 41 L CB -0.654 41.338 42.059 -0.112 0.000 0.904 41 L HN 0.355 nan 8.230 nan 0.000 0.435 42 W N 0.572 121.820 121.300 -0.086 0.000 2.388 42 W HA -0.086 4.574 4.660 -0.000 0.000 0.294 42 W C 2.358 178.864 176.519 -0.023 0.000 1.212 42 W CA 0.428 57.730 57.345 -0.071 0.000 1.271 42 W CB -1.029 28.306 29.460 -0.208 0.000 1.126 42 W HN 0.133 nan 8.180 nan 0.000 0.535 43 I N 0.700 121.353 120.570 0.138 0.000 2.179 43 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 43 I C 2.665 178.833 176.117 0.085 0.000 1.088 43 I CA 1.688 63.044 61.300 0.092 0.000 1.357 43 I CB -1.092 36.926 38.000 0.030 0.000 1.051 43 I HN -0.159 nan 8.210 nan 0.000 0.409 44 A N 0.862 123.723 122.820 0.069 0.000 1.883 44 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 44 A C 2.408 180.036 177.584 0.074 0.000 1.186 44 A CA 2.146 54.219 52.037 0.060 0.000 0.624 44 A CB -0.617 18.408 19.000 0.042 0.000 0.822 44 A HN 0.384 nan 8.150 nan 0.000 0.444 45 K N -0.376 120.085 120.400 0.102 0.000 2.057 45 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 45 K C 2.156 178.813 176.600 0.094 0.000 1.049 45 K CA 1.278 57.629 56.287 0.107 0.000 0.931 45 K CB -0.351 32.242 32.500 0.154 0.000 0.714 45 K HN 0.369 nan 8.250 nan 0.000 0.440 46 A N 1.478 124.362 122.820 0.106 0.000 1.877 46 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 46 A C 2.137 179.758 177.584 0.062 0.000 1.186 46 A CA 1.471 53.558 52.037 0.084 0.000 0.620 46 A CB -0.705 18.352 19.000 0.095 0.000 0.822 46 A HN 0.323 nan 8.150 nan 0.000 0.443 47 L N -0.342 120.919 121.223 0.062 0.000 2.012 47 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 47 L C 2.238 179.134 176.870 0.043 0.000 1.073 47 L CA 1.714 56.584 54.840 0.050 0.000 0.748 47 L CB -0.928 41.161 42.059 0.050 0.000 0.891 47 L HN 0.318 nan 8.230 nan 0.000 0.431 48 D N 0.062 120.489 120.400 0.045 0.000 2.123 48 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 48 D C 2.134 178.455 176.300 0.035 0.000 0.992 48 D CA 1.313 55.337 54.000 0.039 0.000 0.833 48 D CB -0.159 40.666 40.800 0.041 0.000 0.954 48 D HN 0.438 nan 8.370 nan 0.000 0.455 49 E N 0.460 120.684 120.200 0.039 0.000 2.106 49 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 49 E C 2.107 178.723 176.600 0.027 0.000 0.984 49 E CA 0.808 57.228 56.400 0.033 0.000 0.806 49 E CB -0.025 29.696 29.700 0.035 0.000 0.750 49 E HN 0.198 nan 8.360 nan 0.000 0.458 50 A N 1.545 124.383 122.820 0.029 0.000 1.933 50 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 50 A C 1.890 179.487 177.584 0.022 0.000 1.175 50 A CA 1.693 53.745 52.037 0.025 0.000 0.628 50 A CB -0.355 18.662 19.000 0.028 0.000 0.814 50 A HN 0.115 nan 8.150 nan 0.000 0.444 51 D N -0.650 119.764 120.400 0.023 0.000 2.144 51 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 51 D C 1.909 178.220 176.300 0.017 0.000 0.984 51 D CA 1.094 55.106 54.000 0.020 0.000 0.834 51 D CB -0.039 40.773 40.800 0.021 0.000 0.955 51 D HN 0.375 nan 8.370 nan 0.000 0.465 52 Q N -0.032 119.779 119.800 0.018 0.000 2.432 52 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 52 Q C 0.456 176.464 176.000 0.013 0.000 0.945 52 Q CA 0.060 55.872 55.803 0.015 0.000 0.924 52 Q CB -0.440 28.308 28.738 0.016 0.000 1.016 52 Q HN 0.181 nan 8.270 nan 0.000 0.503 53 N N 1.861 120.568 118.700 0.013 0.000 2.405 53 N HA 0.037 4.777 4.740 -0.000 0.000 0.260 53 N C 0.929 176.444 175.510 0.008 0.000 1.152 53 N CA 0.408 53.464 53.050 0.010 0.000 0.948 53 N CB 1.051 39.544 38.487 0.011 0.000 1.111 53 N HN 0.112 nan 8.380 nan 0.000 0.485 54 K N 2.642 123.046 120.400 0.006 0.000 2.211 54 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 54 K C 0.931 177.534 176.600 0.004 0.000 1.047 54 K CA 1.627 57.916 56.287 0.005 0.000 0.935 54 K CB -0.259 32.243 32.500 0.004 0.000 0.728 54 K HN 0.656 nan 8.250 nan 0.000 0.452 55 D N -0.450 119.952 120.400 0.004 0.000 2.350 55 D HA 0.089 4.729 4.640 -0.000 0.000 0.213 55 D C -0.399 175.904 176.300 0.004 0.000 1.031 55 D CA 0.226 54.228 54.000 0.003 0.000 0.861 55 D CB 0.490 41.291 40.800 0.002 0.000 0.926 55 D HN 0.215 nan 8.370 nan 0.000 0.520 56 V N 2.068 121.986 119.914 0.007 0.000 2.394 56 V HA 0.221 4.340 4.120 -0.000 0.000 0.282 56 V C 1.247 177.346 176.094 0.008 0.000 1.031 56 V CA -0.411 61.895 62.300 0.009 0.000 0.881 56 V CB 2.154 33.984 31.823 0.012 0.000 0.982 56 V HN -0.040 nan 8.190 nan 0.000 0.451 57 R N 3.164 123.668 120.500 0.008 0.000 2.191 57 R HA 0.354 4.694 4.340 -0.000 0.000 0.196 57 R C -0.330 175.976 176.300 0.010 0.000 0.991 57 R CA 0.527 56.630 56.100 0.005 0.000 1.075 57 R CB 0.726 31.026 30.300 -0.000 0.000 1.040 57 R HN 0.488 nan 8.270 nan 0.000 0.526 58 V N 1.480 121.403 119.914 0.015 0.000 2.925 58 V HA 0.373 4.493 4.120 -0.000 0.000 0.311 58 V C -0.668 175.441 176.094 0.026 0.000 1.104 58 V CA -0.923 61.391 62.300 0.023 0.000 0.954 58 V CB 3.004 34.844 31.823 0.029 0.000 1.022 58 V HN -0.192 nan 8.190 nan 0.000 0.427 59 V N 3.551 123.484 119.914 0.031 0.000 2.495 59 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 59 V C -0.432 175.685 176.094 0.038 0.000 1.031 59 V CA -0.663 61.656 62.300 0.032 0.000 0.871 59 V CB 1.936 33.780 31.823 0.034 0.000 0.988 59 V HN 0.586 nan 8.190 nan 0.000 0.432 60 V N 5.725 125.659 119.914 0.033 0.000 2.417 60 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 60 V C -0.460 175.649 176.094 0.024 0.000 1.024 60 V CA -0.550 61.769 62.300 0.032 0.000 0.861 60 V CB 1.657 33.494 31.823 0.024 0.000 0.985 60 V HN 0.668 nan 8.190 nan 0.000 0.436 61 L N 7.328 128.572 121.223 0.035 0.000 2.322 61 L HA 0.880 5.220 4.340 -0.000 0.000 0.281 61 L C -0.173 176.734 176.870 0.062 0.000 1.014 61 L CA 0.102 54.985 54.840 0.072 0.000 0.815 61 L CB 1.148 43.283 42.059 0.128 0.000 1.247 61 L HN 0.879 nan 8.230 nan 0.000 0.421 62 R N 2.735 123.287 120.500 0.088 0.000 2.762 62 R HA 0.773 5.113 4.340 -0.000 0.000 0.271 62 R C -0.605 175.795 176.300 0.168 0.000 1.038 62 R CA -0.789 55.357 56.100 0.076 0.000 0.906 62 R CB 0.392 30.546 30.300 -0.242 0.000 1.259 62 R HN 0.709 nan 8.270 nan 0.000 0.457 63 G N -0.775 108.171 108.800 0.244 0.000 2.539 63 G HA2 0.408 4.368 3.960 -0.000 0.000 0.258 63 G HA3 0.408 4.368 3.960 -0.000 0.000 0.258 63 G C 0.653 175.556 174.900 0.006 0.000 1.202 63 G CA -0.313 44.890 45.100 0.171 0.000 0.851 63 G HN 0.715 nan 8.290 nan 0.000 0.556 64 A N 0.051 122.883 122.820 0.019 0.000 2.014 64 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 64 A C 1.596 179.214 177.584 0.056 0.000 1.163 64 A CA 1.778 53.808 52.037 -0.011 0.000 0.652 64 A CB -0.108 18.894 19.000 0.003 0.000 0.808 64 A HN 0.743 nan 8.150 nan 0.000 0.449 65 E N -2.285 117.963 120.200 0.080 0.000 3.931 65 E HA 0.147 4.497 4.350 -0.000 0.000 0.213 65 E C 0.671 177.280 176.600 0.016 0.000 1.154 65 E CA -0.391 55.995 56.400 -0.023 0.000 0.808 65 E CB -0.409 29.065 29.700 -0.377 0.000 2.975 65 E HN 0.392 nan 8.360 nan 0.000 0.546 66 H N 0.671 119.802 119.070 0.101 0.000 2.548 66 H HA 0.346 4.902 4.556 -0.000 0.000 0.265 66 H C -0.353 174.998 175.328 0.039 0.000 0.969 66 H CA 0.493 56.561 56.048 0.033 0.000 1.155 66 H CB 0.459 30.223 29.762 0.004 0.000 1.394 66 H HN 0.211 nan 8.280 nan 0.000 0.570 67 D N -0.766 119.735 120.400 0.169 0.000 2.671 67 D HA 0.030 4.670 4.640 -0.000 0.000 0.232 67 D C 0.246 176.666 176.300 0.200 0.000 1.114 67 D CA -0.550 53.527 54.000 0.128 0.000 0.858 67 D CB 2.305 43.143 40.800 0.063 0.000 1.544 67 D HN -0.070 nan 8.370 nan 0.000 0.471 68 F N 1.321 121.275 119.950 0.007 0.000 2.138 68 F HA 0.109 4.636 4.527 -0.000 0.000 0.283 68 F C 0.617 176.407 175.800 -0.017 0.000 1.100 68 F CA 0.985 58.994 58.000 0.015 0.000 1.189 68 F CB 0.278 39.282 39.000 0.008 0.000 1.060 68 F HN 0.311 nan 8.300 nan 0.000 0.492 69 T N -0.537 113.867 114.554 -0.250 0.000 3.435 69 T HA 0.516 4.866 4.350 -0.000 0.000 0.344 69 T C 0.052 174.640 174.700 -0.187 0.000 1.211 69 T CA -0.154 61.738 62.100 -0.347 0.000 1.104 69 T CB 1.026 69.513 68.868 -0.634 0.000 1.196 69 T HN 0.346 nan 8.240 nan 0.000 0.471 70 A N 2.722 125.457 122.820 -0.140 0.000 2.239 70 A HA 0.596 4.916 4.320 -0.000 0.000 0.209 70 A C 1.543 179.073 177.584 -0.089 0.000 1.171 70 A CA 1.285 53.264 52.037 -0.097 0.000 0.768 70 A CB -1.240 17.716 19.000 -0.073 0.000 0.790 70 A HN 2.092 nan 8.150 nan 0.000 0.478 71 G N -0.442 108.291 108.800 -0.113 0.000 2.512 71 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.210 71 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.210 71 G C -0.322 174.551 174.900 -0.044 0.000 1.295 71 G CA -0.231 44.831 45.100 -0.063 0.000 0.934 71 G HN 0.735 nan 8.290 nan 0.000 0.554 72 N N 0.815 119.527 118.700 0.020 0.000 2.447 72 N HA 0.354 5.094 4.740 -0.000 0.000 0.263 72 N C -0.090 175.433 175.510 0.021 0.000 1.226 72 N CA 0.634 53.717 53.050 0.054 0.000 0.906 72 N CB 0.772 39.268 38.487 0.015 0.000 1.060 72 N HN 0.730 nan 8.380 nan 0.000 0.468 73 D N 3.580 124.011 120.400 0.052 0.000 2.401 73 D HA -0.034 4.606 4.640 -0.000 0.000 0.254 73 D C 1.268 177.648 176.300 0.133 0.000 1.192 73 D CA -0.197 53.845 54.000 0.070 0.000 0.885 73 D CB 0.469 41.325 40.800 0.094 0.000 1.147 73 D HN 0.368 nan 8.370 nan 0.000 0.478 74 M N 3.423 123.088 119.600 0.108 0.000 2.059 74 M HA -0.118 4.362 4.480 -0.000 0.000 0.259 74 M C 1.786 178.198 176.300 0.187 0.000 1.072 74 M CA 1.700 57.104 55.300 0.175 0.000 1.117 74 M CB -0.847 31.820 32.600 0.111 0.000 1.320 74 M HN 0.356 nan 8.290 nan 0.000 0.408 75 K N 0.599 121.059 120.400 0.100 0.000 2.001 75 K HA -0.244 4.076 4.320 -0.000 0.000 0.223 75 K C 1.688 178.336 176.600 0.079 0.000 1.055 75 K CA 2.346 58.670 56.287 0.063 0.000 0.965 75 K CB -0.851 31.660 32.500 0.017 0.000 0.730 75 K HN 0.394 nan 8.250 nan 0.000 0.449 76 D N -1.160 119.294 120.400 0.091 0.000 2.265 76 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 76 D C 0.472 176.877 176.300 0.175 0.000 0.977 76 D CA 0.409 54.474 54.000 0.108 0.000 0.871 76 D CB 0.049 40.933 40.800 0.141 0.000 0.925 76 D HN 0.075 nan 8.370 nan 0.000 0.485 88 P HA 0.502 nan 4.420 nan 0.000 0.271 88 P C 0.914 178.200 177.300 -0.023 0.000 1.216 88 P CA 0.370 63.462 63.100 -0.014 0.000 0.771 88 P CB 1.389 33.080 31.700 -0.014 0.000 0.864 89 A N 3.105 125.891 122.820 -0.056 0.000 1.986 89 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 89 A C 2.119 179.596 177.584 -0.179 0.000 1.171 89 A CA 1.916 53.886 52.037 -0.112 0.000 0.640 89 A CB -1.373 17.518 19.000 -0.180 0.000 0.811 89 A HN 0.688 nan 8.150 nan 0.000 0.451 90 G N -1.967 106.745 108.800 -0.146 0.000 2.598 90 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.215 90 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.215 90 G C 1.242 176.143 174.900 0.000 0.000 1.131 90 G CA 0.578 45.612 45.100 -0.111 0.000 0.785 90 G HN 0.464 nan 8.290 nan 0.000 0.539 91 Q N -0.091 119.720 119.800 0.018 0.000 2.247 91 Q HA 0.213 4.553 4.340 -0.000 0.000 0.211 91 Q C 0.552 176.587 176.000 0.059 0.000 0.861 91 Q CA -0.128 55.697 55.803 0.037 0.000 0.949 91 Q CB 0.953 29.704 28.738 0.021 0.000 1.115 91 Q HN 0.272 nan 8.270 nan 0.000 0.507 92 V N 3.159 123.146 119.914 0.121 0.000 2.585 92 V HA -0.009 4.111 4.120 -0.000 0.000 0.296 92 V C -1.308 174.797 176.094 0.019 0.000 1.035 92 V CA -0.650 61.727 62.300 0.129 0.000 1.084 92 V CB 0.853 32.832 31.823 0.261 0.000 0.953 92 V HN 0.082 nan 8.190 nan 0.000 0.483 93 P HA -0.131 nan 4.420 nan 0.000 0.216 93 P C -1.296 175.675 177.300 -0.547 0.000 1.157 93 P CA 1.611 64.580 63.100 -0.219 0.000 0.880 93 P CB -0.847 30.784 31.700 -0.114 0.000 0.791 94 P HA -0.145 nan 4.420 nan 0.000 0.218 94 P C 1.151 177.979 177.300 -0.787 0.000 1.149 94 P CA 1.379 63.689 63.100 -1.317 0.000 0.817 94 P CB -0.590 30.192 31.700 -1.530 0.000 0.785 95 F N -0.541 119.202 119.950 -0.345 0.000 2.259 95 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 95 F C 2.490 178.201 175.800 -0.149 0.000 1.088 95 F CA 0.648 58.510 58.000 -0.229 0.000 1.358 95 F CB -1.788 37.086 39.000 -0.210 0.000 1.040 95 F HN -0.285 nan 8.300 nan 0.000 0.505 96 V N 0.313 120.226 119.914 -0.001 0.000 2.295 96 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 96 V C 2.399 178.481 176.094 -0.019 0.000 1.049 96 V CA 1.690 63.987 62.300 -0.006 0.000 1.024 96 V CB -0.743 31.071 31.823 -0.014 0.000 0.648 96 V HN 0.316 nan 8.190 nan 0.000 0.447 97 L N -0.342 120.845 121.223 -0.061 0.000 2.017 97 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 97 L C 2.213 179.076 176.870 -0.012 0.000 1.073 97 L CA 1.836 56.666 54.840 -0.017 0.000 0.745 97 L CB -0.585 41.485 42.059 0.017 0.000 0.894 97 L HN 0.186 nan 8.230 nan 0.000 0.432 98 L N -0.573 120.621 121.223 -0.048 0.000 2.042 98 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 98 L C 2.624 179.503 176.870 0.015 0.000 1.076 98 L CA 1.696 56.528 54.840 -0.014 0.000 0.749 98 L CB -0.537 41.504 42.059 -0.029 0.000 0.893 98 L HN 0.264 nan 8.230 nan 0.000 0.432 99 K N -0.724 119.688 120.400 0.020 0.000 2.057 99 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 99 K C 2.277 178.889 176.600 0.021 0.000 1.050 99 K CA 1.470 57.771 56.287 0.023 0.000 0.935 99 K CB -0.175 32.340 32.500 0.026 0.000 0.715 99 K HN 0.142 nan 8.250 nan 0.000 0.439 100 S N 1.118 116.831 115.700 0.022 0.000 2.370 100 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 100 S C 2.154 176.772 174.600 0.030 0.000 1.033 100 S CA 1.407 59.623 58.200 0.027 0.000 1.011 100 S CB -0.297 62.922 63.200 0.033 0.000 0.852 100 S HN 0.456 nan 8.310 nan 0.000 0.457 101 A N 1.520 124.360 122.820 0.032 0.000 1.902 101 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 101 A C 2.374 179.974 177.584 0.028 0.000 1.181 101 A CA 1.748 53.806 52.037 0.036 0.000 0.623 101 A CB -1.125 17.902 19.000 0.046 0.000 0.818 101 A HN 0.529 nan 8.150 nan 0.000 0.443 102 A N -0.280 122.554 122.820 0.023 0.000 1.933 102 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 102 A C 2.197 179.788 177.584 0.012 0.000 1.175 102 A CA 1.528 53.575 52.037 0.016 0.000 0.628 102 A CB -0.392 18.616 19.000 0.013 0.000 0.814 102 A HN 0.555 nan 8.150 nan 0.000 0.444 103 R N -1.350 119.159 120.500 0.015 0.000 2.275 103 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 103 R C 0.070 176.380 176.300 0.017 0.000 0.989 103 R CA -0.280 55.829 56.100 0.014 0.000 1.016 103 R CB -0.355 29.953 30.300 0.015 0.000 0.918 103 R HN 0.418 nan 8.270 nan 0.000 0.473 104 L N 2.097 123.332 121.223 0.020 0.000 2.615 104 L HA -0.080 4.260 4.340 -0.000 0.000 0.271 104 L C 1.272 178.153 176.870 0.018 0.000 1.183 104 L CA 0.480 55.333 54.840 0.021 0.000 0.933 104 L CB 0.924 42.999 42.059 0.026 0.000 1.199 104 L HN 0.054 nan 8.230 nan 0.000 0.487 105 S N 3.194 118.904 115.700 0.017 0.000 2.527 105 S HA 0.079 4.549 4.470 -0.000 0.000 0.222 105 S C 0.748 175.357 174.600 0.015 0.000 0.985 105 S CA 0.090 58.299 58.200 0.015 0.000 0.921 105 S CB -0.180 63.029 63.200 0.015 0.000 0.772 105 S HN 0.694 nan 8.310 nan 0.000 0.529 106 K N 1.898 122.307 120.400 0.016 0.000 2.087 106 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 106 K C -2.990 173.620 176.600 0.018 0.000 0.988 106 K CA -2.621 53.675 56.287 0.015 0.000 0.915 106 K CB 0.283 32.792 32.500 0.016 0.000 1.043 106 K HN 0.021 nan 8.250 nan 0.000 0.457 107 P HA -0.041 nan 4.420 nan 0.000 0.264 107 P C -1.182 176.133 177.300 0.025 0.000 1.193 107 P CA -0.136 62.976 63.100 0.021 0.000 0.763 107 P CB 0.368 32.083 31.700 0.025 0.000 0.810 108 L N 5.494 126.730 121.223 0.021 0.000 2.325 108 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 108 L C -1.020 175.859 176.870 0.015 0.000 1.004 108 L CA -0.329 54.526 54.840 0.023 0.000 0.823 108 L CB 0.638 42.711 42.059 0.023 0.000 1.236 108 L HN 0.239 nan 8.230 nan 0.000 0.415 109 I N 6.108 126.695 120.570 0.029 0.000 2.404 109 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 109 I C -0.538 175.588 176.117 0.015 0.000 0.992 109 I CA -0.534 60.783 61.300 0.028 0.000 1.149 109 I CB 1.819 39.890 38.000 0.118 0.000 1.315 109 I HN 0.500 nan 8.210 nan 0.000 0.446 110 I N 4.935 125.479 120.570 -0.042 0.000 2.474 110 I HA 0.595 4.765 4.170 -0.000 0.000 0.294 110 I C -0.070 176.008 176.117 -0.065 0.000 1.005 110 I CA -0.577 60.666 61.300 -0.096 0.000 1.113 110 I CB 2.040 39.931 38.000 -0.181 0.000 1.289 110 I HN 0.604 nan 8.210 nan 0.000 0.436 111 A N 6.409 129.199 122.820 -0.049 0.000 2.304 111 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 111 A C -0.860 176.728 177.584 0.008 0.000 1.187 111 A CA -0.481 51.622 52.037 0.111 0.000 0.810 111 A CB 1.144 20.338 19.000 0.325 0.000 1.183 111 A HN 0.426 nan 8.150 nan 0.000 0.487 112 V N 3.373 123.281 119.914 -0.010 0.000 2.459 112 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 112 V C -0.074 176.026 176.094 0.010 0.000 1.029 112 V CA -0.448 61.808 62.300 -0.072 0.000 0.874 112 V CB 1.416 33.188 31.823 -0.085 0.000 0.985 112 V HN 0.936 nan 8.190 nan 0.000 0.438 113 K N 2.555 122.977 120.400 0.037 0.000 2.435 113 K HA 0.783 5.103 4.320 -0.000 0.000 0.251 113 K C 0.565 177.153 176.600 -0.019 0.000 0.954 113 K CA -0.206 56.059 56.287 -0.037 0.000 0.820 113 K CB 2.254 34.702 32.500 -0.087 0.000 1.292 113 K HN 0.948 nan 8.250 nan 0.000 0.436 114 G N 0.485 109.240 108.800 -0.075 0.000 2.582 114 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.288 114 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.288 114 G C -0.066 174.740 174.900 -0.156 0.000 1.247 114 G CA -0.011 45.037 45.100 -0.086 0.000 0.972 114 G HN 0.800 nan 8.290 nan 0.000 0.557 115 V N -1.602 118.249 119.914 -0.104 0.000 2.740 115 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 115 V C 0.702 176.730 176.094 -0.110 0.000 1.054 115 V CA 0.539 62.755 62.300 -0.140 0.000 1.106 115 V CB 0.935 32.702 31.823 -0.094 0.000 0.957 115 V HN 2.510 nan 8.190 nan 0.000 0.486 116 A N 6.491 129.213 122.820 -0.164 0.000 2.611 116 A HA 0.756 5.076 4.320 -0.000 0.000 0.282 116 A C -0.970 176.602 177.584 -0.021 0.000 1.114 116 A CA -0.443 51.593 52.037 -0.001 0.000 0.800 116 A CB 0.628 19.683 19.000 0.092 0.000 1.325 116 A HN 0.717 nan 8.150 nan 0.000 0.411 117 I N 2.124 122.673 120.570 -0.035 0.000 2.498 117 I HA 0.633 4.803 4.170 -0.000 0.000 0.290 117 I C 1.188 177.274 176.117 -0.052 0.000 1.032 117 I CA 0.744 62.007 61.300 -0.061 0.000 1.073 117 I CB 0.876 38.828 38.000 -0.081 0.000 1.251 117 I HN 1.120 nan 8.210 nan 0.000 0.426 118 G N 6.339 115.058 108.800 -0.135 0.000 2.815 118 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.326 118 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.326 118 G C 1.062 176.028 174.900 0.110 0.000 1.191 118 G CA 0.968 45.952 45.100 -0.193 0.000 0.965 118 G HN 0.643 nan 8.290 nan 0.000 0.564 119 I N 2.376 123.055 120.570 0.182 0.000 2.493 119 I HA 0.172 4.342 4.170 -0.000 0.000 0.254 119 I C 2.651 178.834 176.117 0.110 0.000 1.160 119 I CA 2.340 63.721 61.300 0.136 0.000 1.445 119 I CB -0.511 37.529 38.000 0.068 0.000 1.086 119 I HN 0.590 nan 8.210 nan 0.000 0.433 120 G N -0.204 108.634 108.800 0.064 0.000 2.498 120 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 120 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 120 G C 1.437 176.548 174.900 0.352 0.000 1.119 120 G CA 1.106 46.300 45.100 0.157 0.000 0.766 120 G HN 0.386 nan 8.290 nan 0.000 0.552 121 V N 0.901 120.957 119.914 0.236 0.000 2.581 121 V HA -0.057 4.063 4.120 -0.000 0.000 0.240 121 V C 3.141 179.348 176.094 0.188 0.000 1.054 121 V CA 2.036 64.482 62.300 0.243 0.000 1.076 121 V CB -0.320 31.624 31.823 0.202 0.000 0.748 121 V HN 0.546 nan 8.190 nan 0.000 0.474 122 T N -1.053 113.607 114.554 0.176 0.000 2.915 122 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 122 T C 1.866 176.639 174.700 0.122 0.000 1.071 122 T CA 1.558 63.748 62.100 0.150 0.000 1.132 122 T CB -0.461 68.516 68.868 0.181 0.000 0.878 122 T HN 0.353 nan 8.240 nan 0.000 0.479 123 I N 0.665 121.324 120.570 0.149 0.000 2.614 123 I HA 0.022 4.192 4.170 -0.000 0.000 0.258 123 I C 2.043 178.237 176.117 0.129 0.000 1.189 123 I CA 0.830 62.216 61.300 0.142 0.000 1.462 123 I CB -0.141 37.977 38.000 0.197 0.000 1.092 123 I HN 0.238 nan 8.210 nan 0.000 0.442 124 L N -0.098 121.207 121.223 0.136 0.000 2.191 124 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 124 L C 2.216 179.102 176.870 0.027 0.000 1.103 124 L CA 1.087 55.968 54.840 0.068 0.000 0.769 124 L CB -0.622 41.476 42.059 0.065 0.000 0.908 124 L HN 0.310 nan 8.230 nan 0.000 0.438 125 L N -0.577 120.670 121.223 0.041 0.000 2.478 125 L HA -0.103 4.237 4.340 -0.000 0.000 0.223 125 L C 2.366 179.247 176.870 0.018 0.000 1.140 125 L CA 0.341 55.194 54.840 0.021 0.000 0.842 125 L CB -0.261 41.817 42.059 0.031 0.000 0.953 125 L HN 0.349 nan 8.230 nan 0.000 0.452 126 Q N 0.057 119.875 119.800 0.030 0.000 2.402 126 Q HA 0.235 4.575 4.340 -0.000 0.000 0.206 126 Q C 0.949 176.959 176.000 0.016 0.000 0.919 126 Q CA 0.360 56.178 55.803 0.024 0.000 0.923 126 Q CB 0.029 28.788 28.738 0.035 0.000 1.048 126 Q HN 0.359 nan 8.270 nan 0.000 0.515 127 A N 1.736 124.562 122.820 0.011 0.000 2.351 127 A HA 0.143 4.463 4.320 -0.000 0.000 0.257 127 A C 0.483 178.050 177.584 -0.029 0.000 1.087 127 A CA -0.336 51.696 52.037 -0.008 0.000 0.798 127 A CB 0.449 19.434 19.000 -0.026 0.000 1.033 127 A HN -0.004 nan 8.150 nan 0.000 0.488 128 D N 0.016 120.398 120.400 -0.030 0.000 2.162 128 D HA 0.096 4.736 4.640 -0.000 0.000 0.203 128 D C -0.257 175.998 176.300 -0.076 0.000 0.967 128 D CA 1.383 55.363 54.000 -0.035 0.000 0.840 128 D CB 0.020 40.813 40.800 -0.012 0.000 0.972 128 D HN 0.321 nan 8.370 nan 0.000 0.482 129 L N 0.055 121.202 121.223 -0.126 0.000 2.422 129 L HA 0.380 4.720 4.340 -0.000 0.000 0.264 129 L C -0.808 175.815 176.870 -0.411 0.000 0.984 129 L CA -0.732 53.938 54.840 -0.282 0.000 0.819 129 L CB 2.968 44.860 42.059 -0.277 0.000 1.330 129 L HN -0.356 nan 8.230 nan 0.000 0.410 130 V N 2.151 121.720 119.914 -0.574 0.000 2.709 130 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 130 V C -1.189 174.531 176.094 -0.624 0.000 1.062 130 V CA -0.587 61.441 62.300 -0.453 0.000 0.901 130 V CB 1.959 33.653 31.823 -0.214 0.000 1.003 130 V HN 0.420 nan 8.190 nan 0.000 0.425 131 F N 2.214 122.170 119.950 0.010 0.000 2.556 131 F HA 0.893 5.420 4.527 -0.000 0.000 0.314 131 F C 0.305 176.127 175.800 0.036 0.000 1.106 131 F CA -0.562 57.454 58.000 0.027 0.000 0.911 131 F CB 2.201 41.219 39.000 0.031 0.000 1.190 131 F HN 0.648 nan 8.300 nan 0.000 0.448 132 A N 1.587 124.547 122.820 0.234 0.000 2.479 132 A HA 0.804 5.124 4.320 -0.000 0.000 0.296 132 A C -1.392 176.256 177.584 0.105 0.000 1.121 132 A CA -0.701 51.432 52.037 0.161 0.000 0.743 132 A CB 1.430 20.570 19.000 0.234 0.000 1.323 132 A HN 0.708 nan 8.150 nan 0.000 0.415 133 D N -0.808 119.614 120.400 0.037 0.000 2.494 133 D HA 0.293 4.933 4.640 -0.000 0.000 0.259 133 D C 0.173 176.482 176.300 0.016 0.000 1.109 133 D CA -0.698 53.308 54.000 0.011 0.000 1.040 133 D CB 0.483 41.257 40.800 -0.043 0.000 1.175 133 D HN 0.270 nan 8.370 nan 0.000 0.584 134 N N -1.770 116.934 118.700 0.007 0.000 2.571 134 N HA -0.051 4.689 4.740 -0.000 0.000 0.189 134 N C 1.146 176.646 175.510 -0.017 0.000 1.154 134 N CA 1.000 54.057 53.050 0.013 0.000 0.907 134 N CB -0.090 38.404 38.487 0.011 0.000 0.977 134 N HN 0.579 nan 8.380 nan 0.000 0.449 135 T N -3.326 111.201 114.554 -0.045 0.000 3.088 135 T HA 0.232 4.582 4.350 -0.000 0.000 0.259 135 T C 0.800 175.431 174.700 -0.115 0.000 1.122 135 T CA -0.077 61.980 62.100 -0.072 0.000 1.095 135 T CB -0.189 68.632 68.868 -0.078 0.000 0.930 135 T HN 0.125 nan 8.240 nan 0.000 0.508 136 A N 2.240 124.973 122.820 -0.144 0.000 2.546 136 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 136 A C 0.058 177.385 177.584 -0.429 0.000 1.063 136 A CA -0.300 51.523 52.037 -0.356 0.000 0.757 136 A CB -0.122 18.626 19.000 -0.419 0.000 0.991 136 A HN 0.552 nan 8.150 nan 0.000 0.503 137 L N 3.803 124.700 121.223 -0.543 0.000 2.349 137 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 137 L C -1.549 174.956 176.870 -0.608 0.000 0.996 137 L CA -0.210 54.380 54.840 -0.417 0.000 0.825 137 L CB 0.923 42.843 42.059 -0.232 0.000 1.243 137 L HN 0.703 nan 8.230 nan 0.000 0.412 138 F N 3.267 122.915 119.950 -0.503 0.000 2.507 138 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 138 F C 0.267 175.668 175.800 -0.664 0.000 1.068 138 F CA -0.444 57.123 58.000 -0.721 0.000 0.965 138 F CB 1.776 39.933 39.000 -1.405 0.000 1.192 138 F HN 0.409 nan 8.300 nan 0.000 0.476 139 Q N 2.190 121.889 119.800 -0.169 0.000 2.438 139 Q HA 0.475 4.815 4.340 -0.000 0.000 0.272 139 Q C -1.896 174.087 176.000 -0.028 0.000 0.994 139 Q CA -0.479 55.311 55.803 -0.021 0.000 0.887 139 Q CB 2.406 31.117 28.738 -0.044 0.000 1.432 139 Q HN 0.730 nan 8.270 nan 0.000 0.392 140 I N 5.171 125.738 120.570 -0.004 0.000 2.412 140 I HA 0.296 4.466 4.170 -0.000 0.000 0.279 140 I C -1.831 174.090 176.117 -0.327 0.000 1.063 140 I CA -1.828 59.304 61.300 -0.279 0.000 1.193 140 I CB 1.255 39.178 38.000 -0.127 0.000 1.370 140 I HN 0.419 nan 8.210 nan 0.000 0.479 141 P HA 0.048 nan 4.420 nan 0.000 0.255 141 P C 1.341 178.609 177.300 -0.054 0.000 1.248 141 P CA 0.273 63.269 63.100 -0.173 0.000 0.807 141 P CB 0.106 31.737 31.700 -0.114 0.000 1.150 142 F N 0.596 120.593 119.950 0.078 0.000 2.063 142 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 142 F C 2.508 178.327 175.800 0.032 0.000 1.109 142 F CA 0.810 58.856 58.000 0.077 0.000 1.212 142 F CB -2.079 37.015 39.000 0.157 0.000 0.973 142 F HN -0.203 nan 8.300 nan 0.000 0.480 143 V N 0.317 120.355 119.914 0.206 0.000 2.332 143 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 143 V C 2.324 178.451 176.094 0.056 0.000 1.055 143 V CA 2.172 64.534 62.300 0.102 0.000 1.038 143 V CB -1.175 30.690 31.823 0.069 0.000 0.651 143 V HN 0.524 nan 8.190 nan 0.000 0.450 144 S N -0.581 115.151 115.700 0.054 0.000 2.555 144 S HA 0.047 4.517 4.470 -0.000 0.000 0.230 144 S C 1.538 176.158 174.600 0.033 0.000 0.978 144 S CA 0.831 59.050 58.200 0.033 0.000 0.934 144 S CB -0.390 62.827 63.200 0.027 0.000 0.766 144 S HN 0.550 nan 8.310 nan 0.000 0.533 145 L N 0.779 122.032 121.223 0.049 0.000 2.592 145 L HA 0.362 4.702 4.340 -0.000 0.000 0.227 145 L C 1.678 178.553 176.870 0.008 0.000 1.127 145 L CA 0.323 55.186 54.840 0.037 0.000 0.884 145 L CB -0.362 41.730 42.059 0.054 0.000 1.065 145 L HN 0.518 nan 8.230 nan 0.000 0.457 146 G N 0.208 109.009 108.800 0.002 0.000 2.137 146 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 146 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 146 G C 0.208 175.067 174.900 -0.068 0.000 1.002 146 G CA 0.316 45.400 45.100 -0.026 0.000 0.702 146 G HN 0.228 nan 8.290 nan 0.000 0.515 147 L N -0.487 120.694 121.223 -0.070 0.000 2.793 147 L HA 0.880 5.220 4.340 -0.000 0.000 0.188 147 L C 1.267 178.093 176.870 -0.073 0.000 1.949 147 L CA -0.131 54.589 54.840 -0.200 0.000 2.556 147 L CB 0.740 42.559 42.059 -0.400 0.000 2.898 147 L HN 0.584 nan 8.230 nan 0.000 0.621 148 S N -2.340 113.348 115.700 -0.020 0.000 2.672 148 S HA 0.549 5.019 4.470 -0.000 0.000 0.271 148 S C -2.978 171.748 174.600 0.210 0.000 1.171 148 S CA -1.207 57.054 58.200 0.101 0.000 0.817 148 S CB 1.135 64.360 63.200 0.042 0.000 1.150 148 S HN 0.127 nan 8.310 nan 0.000 0.478 149 P HA 0.366 nan 4.420 nan 0.000 0.269 149 P C -0.625 176.702 177.300 0.044 0.000 1.215 149 P CA 0.016 63.230 63.100 0.191 0.000 0.780 149 P CB 0.230 32.025 31.700 0.158 0.000 0.898 150 E N -0.127 120.046 120.200 -0.046 0.000 2.410 150 E HA 0.587 4.937 4.350 -0.000 0.000 0.269 150 E C 0.188 176.801 176.600 0.023 0.000 0.937 150 E CA -1.127 55.198 56.400 -0.125 0.000 0.793 150 E CB 0.637 29.997 29.700 -0.566 0.000 1.314 150 E HN 0.509 nan 8.360 nan 0.000 0.447 151 G N -0.335 108.487 108.800 0.037 0.000 2.168 151 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.257 151 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.257 151 G C 1.031 175.964 174.900 0.056 0.000 0.997 151 G CA 0.624 45.753 45.100 0.048 0.000 0.708 151 G HN 1.828 nan 8.290 nan 0.000 0.520 152 G N -1.357 107.474 108.800 0.053 0.000 2.148 152 G HA2 0.069 4.029 3.960 -0.000 0.000 0.254 152 G HA3 0.069 4.029 3.960 -0.000 0.000 0.254 152 G C 1.557 176.488 174.900 0.051 0.000 0.981 152 G CA 1.307 46.434 45.100 0.045 0.000 0.670 152 G HN 2.097 nan 8.290 nan 0.000 0.528 153 A N 0.653 123.517 122.820 0.073 0.000 1.972 153 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 153 A C 2.684 180.303 177.584 0.059 0.000 1.169 153 A CA 2.459 54.542 52.037 0.078 0.000 0.635 153 A CB -0.738 18.341 19.000 0.132 0.000 0.810 153 A HN 1.772 nan 8.150 nan 0.000 0.446 154 S N -0.662 115.079 115.700 0.069 0.000 2.440 154 S HA -0.245 4.225 4.470 -0.000 0.000 0.238 154 S C 1.754 176.380 174.600 0.043 0.000 1.010 154 S CA 1.629 59.866 58.200 0.060 0.000 0.972 154 S CB -0.314 62.932 63.200 0.077 0.000 0.774 154 S HN 0.749 nan 8.310 nan 0.000 0.501 155 Q N 0.152 119.976 119.800 0.040 0.000 2.499 155 Q HA 0.359 4.699 4.340 -0.000 0.000 0.213 155 Q C 2.287 178.296 176.000 0.016 0.000 0.929 155 Q CA 0.337 56.159 55.803 0.032 0.000 0.904 155 Q CB -0.170 28.588 28.738 0.034 0.000 1.052 155 Q HN 0.426 nan 8.270 nan 0.000 0.589 156 L N 0.821 122.053 121.223 0.015 0.000 2.083 156 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 156 L C 2.337 179.204 176.870 -0.005 0.000 1.083 156 L CA 0.679 55.523 54.840 0.006 0.000 0.752 156 L CB -0.344 41.721 42.059 0.012 0.000 0.899 156 L HN 0.201 nan 8.230 nan 0.000 0.433 157 L N -0.599 120.620 121.223 -0.006 0.000 2.109 157 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 157 L C 2.358 179.190 176.870 -0.063 0.000 1.086 157 L CA 1.354 56.174 54.840 -0.033 0.000 0.760 157 L CB -0.238 41.803 42.059 -0.031 0.000 0.910 157 L HN -0.103 nan 8.230 nan 0.000 0.437 158 V N -0.303 119.575 119.914 -0.061 0.000 2.332 158 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 158 V C 2.531 178.610 176.094 -0.026 0.000 1.055 158 V CA 2.073 64.334 62.300 -0.065 0.000 1.038 158 V CB -0.626 31.186 31.823 -0.020 0.000 0.651 158 V HN 0.455 nan 8.190 nan 0.000 0.450 159 K N -0.426 119.967 120.400 -0.012 0.000 2.097 159 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 159 K C 2.265 178.854 176.600 -0.018 0.000 1.050 159 K CA 1.507 57.790 56.287 -0.007 0.000 0.938 159 K CB -0.149 32.351 32.500 -0.000 0.000 0.718 159 K HN 0.357 nan 8.250 nan 0.000 0.442 160 Q N 0.571 120.354 119.800 -0.028 0.000 2.096 160 Q HA 0.008 4.348 4.340 -0.000 0.000 0.197 160 Q C 1.567 177.537 176.000 -0.049 0.000 0.964 160 Q CA 1.712 57.493 55.803 -0.036 0.000 0.838 160 Q CB 0.053 28.768 28.738 -0.038 0.000 0.906 160 Q HN 0.255 nan 8.270 nan 0.000 0.444 161 A N -0.995 121.786 122.820 -0.065 0.000 2.252 161 A HA 0.570 4.890 4.320 -0.000 0.000 0.213 161 A C 0.800 178.344 177.584 -0.067 0.000 1.188 161 A CA 0.541 52.529 52.037 -0.081 0.000 0.863 161 A CB -0.260 18.667 19.000 -0.122 0.000 0.893 161 A HN 0.559 nan 8.150 nan 0.000 0.495 162 G N -2.044 106.725 108.800 -0.052 0.000 2.712 162 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 162 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 162 G C 0.162 175.033 174.900 -0.047 0.000 1.321 162 G CA 0.056 45.136 45.100 -0.033 0.000 0.813 162 G HN 0.750 nan 8.290 nan 0.000 0.599 163 Y N 0.355 120.567 120.300 -0.147 0.000 2.114 163 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 163 Y C 2.849 178.660 175.900 -0.149 0.000 1.143 163 Y CA 2.868 60.863 58.100 -0.175 0.000 1.135 163 Y CB -0.267 38.050 38.460 -0.239 0.000 0.980 163 Y HN 0.789 nan 8.280 nan 0.000 0.499 164 H N -1.123 118.004 119.070 0.096 0.000 2.319 164 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 164 H C 2.127 177.354 175.328 -0.168 0.000 1.092 164 H CA 1.392 57.434 56.048 -0.010 0.000 1.302 164 H CB 0.005 29.778 29.762 0.017 0.000 1.373 164 H HN 0.081 nan 8.280 nan 0.000 0.497 165 K N 1.096 121.479 120.400 -0.028 0.000 2.057 165 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 165 K C 2.234 178.706 176.600 -0.214 0.000 1.050 165 K CA 1.144 57.355 56.287 -0.126 0.000 0.935 165 K CB -0.409 32.021 32.500 -0.118 0.000 0.715 165 K HN 0.241 nan 8.250 nan 0.000 0.439 166 A N 0.767 123.442 122.820 -0.241 0.000 1.873 166 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 166 A C 2.414 179.781 177.584 -0.363 0.000 1.193 166 A CA 2.457 54.323 52.037 -0.284 0.000 0.629 166 A CB -1.307 17.512 19.000 -0.302 0.000 0.826 166 A HN 0.428 nan 8.150 nan 0.000 0.447 167 A N -0.579 121.902 122.820 -0.564 0.000 1.908 167 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 167 A C 2.050 179.319 177.584 -0.525 0.000 1.181 167 A CA 1.996 53.544 52.037 -0.815 0.000 0.627 167 A CB -0.636 17.790 19.000 -0.957 0.000 0.818 167 A HN 0.711 nan 8.150 nan 0.000 0.445 168 E N -0.203 119.810 120.200 -0.311 0.000 2.058 168 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 168 E C 1.926 178.456 176.600 -0.116 0.000 0.997 168 E CA 1.409 57.708 56.400 -0.168 0.000 0.801 168 E CB -0.209 29.402 29.700 -0.148 0.000 0.746 168 E HN 0.648 nan 8.360 nan 0.000 0.450 169 L N 0.251 121.370 121.223 -0.173 0.000 2.109 169 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 169 L C 2.508 179.372 176.870 -0.011 0.000 1.086 169 L CA 0.529 55.281 54.840 -0.146 0.000 0.760 169 L CB -0.229 41.657 42.059 -0.288 0.000 0.910 169 L HN 0.229 nan 8.230 nan 0.000 0.437 170 L N -1.708 119.519 121.223 0.007 0.000 2.095 170 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 170 L C 2.521 179.554 176.870 0.273 0.000 1.080 170 L CA 0.822 55.742 54.840 0.133 0.000 0.759 170 L CB -0.411 41.734 42.059 0.142 0.000 0.914 170 L HN 0.084 nan 8.230 nan 0.000 0.439 171 F N 0.627 120.572 119.950 -0.009 0.000 2.113 171 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 171 F C 2.952 178.760 175.800 0.013 0.000 1.103 171 F CA 1.708 59.713 58.000 0.008 0.000 1.248 171 F CB -1.315 37.689 39.000 0.005 0.000 0.999 171 F HN 0.186 nan 8.300 nan 0.000 0.475 172 T N -2.374 112.302 114.554 0.204 0.000 3.067 172 T HA 0.319 4.669 4.350 -0.000 0.000 0.261 172 T C 1.487 176.240 174.700 0.088 0.000 1.110 172 T CA 0.523 62.694 62.100 0.118 0.000 1.113 172 T CB -0.461 68.458 68.868 0.085 0.000 0.917 172 T HN 0.391 nan 8.240 nan 0.000 0.499 173 A N 1.551 124.426 122.820 0.091 0.000 2.799 173 A HA -0.226 4.094 4.320 -0.000 0.000 0.287 173 A C 0.530 178.160 177.584 0.075 0.000 1.484 173 A CA 1.339 53.416 52.037 0.066 0.000 0.813 173 A CB -2.578 16.448 19.000 0.042 0.000 1.009 173 A HN 1.014 nan 8.150 nan 0.000 0.545 174 K N -0.350 120.112 120.400 0.103 0.000 2.258 174 K HA 0.514 4.834 4.320 -0.000 0.000 0.264 174 K C -0.012 176.711 176.600 0.205 0.000 1.007 174 K CA -0.314 56.047 56.287 0.124 0.000 0.941 174 K CB 0.764 33.331 32.500 0.111 0.000 0.966 174 K HN 0.300 nan 8.250 nan 0.000 0.480 175 K N 1.268 121.757 120.400 0.148 0.000 2.258 175 K HA 0.239 4.559 4.320 -0.000 0.000 0.264 175 K C -0.602 176.157 176.600 0.264 0.000 1.007 175 K CA -0.212 56.154 56.287 0.130 0.000 0.941 175 K CB 0.290 32.815 32.500 0.041 0.000 0.966 175 K HN 0.601 nan 8.250 nan 0.000 0.480 176 F N -0.864 119.145 119.950 0.099 0.000 2.686 176 F HA 0.458 4.985 4.527 0.000 0.000 0.311 176 F C -0.724 175.199 175.800 0.204 0.000 1.128 176 F CA -1.499 56.569 58.000 0.112 0.000 0.946 176 F CB 0.836 39.880 39.000 0.072 0.000 1.336 176 F HN 0.524 nan 8.300 nan 0.000 0.457 177 N N 0.979 119.879 118.700 0.333 0.000 2.566 177 N HA 0.603 5.343 4.740 -0.000 0.000 0.299 177 N C 0.620 176.367 175.510 0.394 0.000 1.277 177 N CA -0.240 52.967 53.050 0.261 0.000 0.965 177 N CB 0.353 38.933 38.487 0.155 0.000 1.142 177 N HN 0.889 nan 8.380 nan 0.000 0.596 178 A N -0.848 122.166 122.820 0.323 0.000 1.930 178 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 178 A C 1.962 179.663 177.584 0.195 0.000 1.175 178 A CA 1.829 54.073 52.037 0.345 0.000 0.627 178 A CB -1.075 18.066 19.000 0.235 0.000 0.815 178 A HN 0.819 nan 8.150 nan 0.000 0.443 179 E N 0.023 120.314 120.200 0.151 0.000 2.077 179 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 179 E C 1.981 178.632 176.600 0.086 0.000 0.989 179 E CA 2.123 58.581 56.400 0.097 0.000 0.800 179 E CB -0.721 29.024 29.700 0.076 0.000 0.746 179 E HN 0.491 nan 8.360 nan 0.000 0.452 180 T N 0.406 115.042 114.554 0.135 0.000 2.746 180 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 180 T C 1.835 176.550 174.700 0.025 0.000 1.039 180 T CA 1.594 63.747 62.100 0.088 0.000 1.142 180 T CB -0.593 68.367 68.868 0.153 0.000 0.866 180 T HN 0.358 nan 8.240 nan 0.000 0.444 181 A N 1.253 124.151 122.820 0.129 0.000 1.908 181 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 181 A C 2.265 179.791 177.584 -0.095 0.000 1.181 181 A CA 1.489 53.487 52.037 -0.065 0.000 0.627 181 A CB -0.878 17.809 19.000 -0.521 0.000 0.818 181 A HN 0.416 nan 8.150 nan 0.000 0.445 182 L N -0.346 120.857 121.223 -0.033 0.000 1.994 182 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 182 L C 2.564 179.415 176.870 -0.032 0.000 1.071 182 L CA 2.435 57.261 54.840 -0.022 0.000 0.745 182 L CB -0.695 41.374 42.059 0.018 0.000 0.892 182 L HN 0.507 nan 8.230 nan 0.000 0.431 183 Q N -0.650 119.133 119.800 -0.027 0.000 2.112 183 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 183 Q C 2.029 177.991 176.000 -0.064 0.000 0.987 183 Q CA 1.720 57.501 55.803 -0.038 0.000 0.858 183 Q CB -0.403 28.315 28.738 -0.034 0.000 0.905 183 Q HN 0.701 nan 8.270 nan 0.000 0.420 184 A N -0.289 122.472 122.820 -0.098 0.000 2.235 184 A HA 0.201 4.521 4.320 -0.000 0.000 0.208 184 A C 1.532 179.057 177.584 -0.099 0.000 1.172 184 A CA 0.868 52.831 52.037 -0.124 0.000 0.786 184 A CB -0.466 18.411 19.000 -0.206 0.000 0.804 184 A HN 0.512 nan 8.150 nan 0.000 0.479 185 G N -1.287 107.465 108.800 -0.080 0.000 2.162 185 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 185 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 185 G C 0.781 175.630 174.900 -0.085 0.000 0.976 185 G CA 0.566 45.623 45.100 -0.071 0.000 0.655 185 G HN 0.455 nan 8.290 nan 0.000 0.533 186 L N -0.809 120.348 121.223 -0.110 0.000 2.240 186 L HA 0.219 4.559 4.340 -0.000 0.000 0.211 186 L C 1.005 177.795 176.870 -0.133 0.000 1.106 186 L CA 0.811 55.575 54.840 -0.125 0.000 0.793 186 L CB 0.139 42.093 42.059 -0.174 0.000 0.927 186 L HN 0.197 nan 8.230 nan 0.000 0.446 187 V N -0.511 119.328 119.914 -0.125 0.000 2.540 187 V HA 0.157 4.277 4.120 -0.000 0.000 0.302 187 V C 0.219 176.261 176.094 -0.087 0.000 1.035 187 V CA -0.607 61.635 62.300 -0.098 0.000 0.873 187 V CB 1.861 33.660 31.823 -0.041 0.000 0.992 187 V HN 0.063 nan 8.190 nan 0.000 0.428 188 N N 2.216 120.831 118.700 -0.142 0.000 2.216 188 N HA 0.011 4.751 4.740 -0.000 0.000 0.183 188 N C 0.353 175.876 175.510 0.022 0.000 1.017 188 N CA 0.893 53.881 53.050 -0.104 0.000 0.861 188 N CB 0.340 38.682 38.487 -0.243 0.000 0.986 188 N HN 0.791 nan 8.380 nan 0.000 0.428 189 E N -0.572 119.688 120.200 0.100 0.000 2.378 189 E HA 0.251 4.601 4.350 -0.000 0.000 0.283 189 E C -1.566 175.145 176.600 0.185 0.000 0.979 189 E CA -0.429 56.072 56.400 0.167 0.000 0.795 189 E CB 1.254 31.105 29.700 0.251 0.000 1.221 189 E HN -0.075 nan 8.360 nan 0.000 0.428 190 I N 4.216 124.859 120.570 0.122 0.000 2.331 190 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 190 I C 0.127 176.291 176.117 0.077 0.000 0.998 190 I CA -0.618 60.746 61.300 0.106 0.000 1.267 190 I CB 1.148 39.197 38.000 0.082 0.000 1.386 190 I HN 0.317 nan 8.210 nan 0.000 0.476 191 V N 1.232 121.183 119.914 0.062 0.000 3.160 191 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 191 V C 0.580 176.670 176.094 -0.007 0.000 1.181 191 V CA -0.153 62.158 62.300 0.017 0.000 1.047 191 V CB 1.280 33.094 31.823 -0.016 0.000 1.068 191 V HN 0.729 nan 8.190 nan 0.000 0.441 192 E N 0.229 120.414 120.200 -0.025 0.000 2.047 192 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 192 E C 0.752 177.321 176.600 -0.052 0.000 0.987 192 E CA 1.756 58.136 56.400 -0.033 0.000 0.799 192 E CB -0.206 29.475 29.700 -0.031 0.000 0.752 192 E HN 0.981 nan 8.360 nan 0.000 0.449 193 D N -1.622 118.742 120.400 -0.060 0.000 2.408 193 D HA 0.595 5.235 4.640 -0.000 0.000 0.261 193 D C 0.778 177.034 176.300 -0.073 0.000 1.190 193 D CA 0.258 54.212 54.000 -0.076 0.000 0.910 193 D CB 0.756 41.526 40.800 -0.050 0.000 1.097 193 D HN 0.156 nan 8.370 nan 0.000 0.522 194 A N 3.362 126.124 122.820 -0.096 0.000 1.902 194 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 194 A C 1.382 179.059 177.584 0.156 0.000 1.181 194 A CA 1.232 53.273 52.037 0.007 0.000 0.623 194 A CB -0.657 18.345 19.000 0.003 0.000 0.818 194 A HN 0.598 nan 8.150 nan 0.000 0.443 195 Y N -0.241 120.057 120.300 -0.004 0.000 2.145 195 Y HA -0.067 4.483 4.550 -0.000 0.000 0.286 195 Y C 2.995 178.876 175.900 -0.030 0.000 1.145 195 Y CA 0.258 58.355 58.100 -0.004 0.000 1.148 195 Y CB -1.444 37.018 38.460 0.004 0.000 0.981 195 Y HN 0.333 nan 8.280 nan 0.000 0.507 196 A N -0.467 122.420 122.820 0.112 0.000 1.933 196 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 196 A C 2.369 179.920 177.584 -0.055 0.000 1.175 196 A CA 2.183 54.233 52.037 0.022 0.000 0.628 196 A CB -1.164 17.835 19.000 -0.002 0.000 0.814 196 A HN 0.430 nan 8.150 nan 0.000 0.444 197 T N 0.192 114.668 114.554 -0.129 0.000 2.737 197 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 197 T C 2.276 176.749 174.700 -0.377 0.000 1.038 197 T CA 1.514 63.413 62.100 -0.335 0.000 1.144 197 T CB -0.484 68.060 68.868 -0.540 0.000 0.866 197 T HN 0.601 nan 8.240 nan 0.000 0.434 198 A N 1.494 124.202 122.820 -0.187 0.000 1.873 198 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 198 A C 2.269 179.878 177.584 0.041 0.000 1.193 198 A CA 2.330 54.400 52.037 0.056 0.000 0.629 198 A CB -0.921 18.196 19.000 0.196 0.000 0.826 198 A HN 0.474 nan 8.150 nan 0.000 0.447 199 Q N -0.163 119.649 119.800 0.019 0.000 2.050 199 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 199 Q C 2.021 178.028 176.000 0.013 0.000 0.980 199 Q CA 2.477 58.292 55.803 0.021 0.000 0.840 199 Q CB -0.693 28.056 28.738 0.017 0.000 0.898 199 Q HN 0.560 nan 8.270 nan 0.000 0.424 200 A N -0.708 122.100 122.820 -0.021 0.000 1.933 200 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 200 A C 2.299 179.899 177.584 0.025 0.000 1.175 200 A CA 1.975 54.004 52.037 -0.013 0.000 0.628 200 A CB -1.015 17.952 19.000 -0.055 0.000 0.814 200 A HN 0.519 nan 8.150 nan 0.000 0.444 201 T N 0.241 114.802 114.554 0.013 0.000 2.777 201 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 201 T C 2.251 177.042 174.700 0.152 0.000 1.040 201 T CA 1.389 63.556 62.100 0.111 0.000 1.141 201 T CB -0.458 68.519 68.868 0.181 0.000 0.868 201 T HN 0.594 nan 8.240 nan 0.000 0.444 202 A N 1.872 124.759 122.820 0.112 0.000 1.883 202 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 202 A C 2.298 179.922 177.584 0.066 0.000 1.186 202 A CA 1.766 53.855 52.037 0.086 0.000 0.624 202 A CB -0.760 18.279 19.000 0.066 0.000 0.822 202 A HN 0.585 nan 8.150 nan 0.000 0.444 203 Q N -1.733 118.106 119.800 0.065 0.000 2.124 203 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 203 Q C 2.068 178.114 176.000 0.077 0.000 0.977 203 Q CA 1.698 57.534 55.803 0.055 0.000 0.850 203 Q CB -0.388 28.379 28.738 0.048 0.000 0.901 203 Q HN 0.939 nan 8.270 nan 0.000 0.429 204 H N 1.132 120.212 119.070 0.017 0.000 2.321 204 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 204 H C 1.831 177.173 175.328 0.024 0.000 1.087 204 H CA 1.564 57.623 56.048 0.020 0.000 1.319 204 H CB -0.224 29.551 29.762 0.022 0.000 1.379 204 H HN 0.112 nan 8.280 nan 0.000 0.501 205 L N 0.083 121.248 121.223 -0.097 0.000 2.083 205 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 205 L C 2.699 179.505 176.870 -0.106 0.000 1.083 205 L CA 1.713 56.468 54.840 -0.143 0.000 0.752 205 L CB -0.932 41.117 42.059 -0.017 0.000 0.899 205 L HN 0.545 nan 8.230 nan 0.000 0.433 206 T N -2.530 111.993 114.554 -0.051 0.000 2.881 206 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 206 T C 1.867 176.537 174.700 -0.050 0.000 1.068 206 T CA 0.913 62.992 62.100 -0.034 0.000 1.131 206 T CB -0.275 68.588 68.868 -0.009 0.000 0.871 206 T HN 0.317 nan 8.240 nan 0.000 0.479 207 A N 1.029 123.805 122.820 -0.073 0.000 2.119 207 A HA 0.389 4.709 4.320 -0.000 0.000 0.217 207 A C 1.160 178.694 177.584 -0.085 0.000 1.153 207 A CA 0.289 52.287 52.037 -0.064 0.000 0.692 207 A CB -0.580 18.395 19.000 -0.042 0.000 0.799 207 A HN 0.607 nan 8.150 nan 0.000 0.458 208 L N 0.234 121.379 121.223 -0.130 0.000 2.416 208 L HA 0.330 4.670 4.340 -0.000 0.000 0.262 208 L C -2.148 174.687 176.870 -0.059 0.000 1.093 208 L CA -2.364 52.413 54.840 -0.104 0.000 0.801 208 L CB 0.266 42.238 42.059 -0.145 0.000 1.191 208 L HN 0.000 nan 8.230 nan 0.000 0.459 209 P HA -0.010 nan 4.420 nan 0.000 0.267 209 P C 0.491 177.779 177.300 -0.021 0.000 1.209 209 P CA -0.014 63.072 63.100 -0.023 0.000 0.763 209 P CB 0.916 32.606 31.700 -0.015 0.000 0.816 210 L N 3.720 124.934 121.223 -0.015 0.000 2.141 210 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 210 L C 2.143 179.010 176.870 -0.005 0.000 1.094 210 L CA 1.908 56.742 54.840 -0.010 0.000 0.763 210 L CB -0.549 41.506 42.059 -0.006 0.000 0.908 210 L HN 0.374 nan 8.230 nan 0.000 0.437 211 A N -1.129 121.689 122.820 -0.004 0.000 2.015 211 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 211 A C 2.346 179.930 177.584 0.001 0.000 1.163 211 A CA 1.650 53.687 52.037 -0.000 0.000 0.646 211 A CB -0.599 18.401 19.000 0.000 0.000 0.806 211 A HN 0.524 nan 8.150 nan 0.000 0.448 212 S N -0.134 115.565 115.700 -0.002 0.000 2.368 212 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 212 S C 1.819 176.420 174.600 0.001 0.000 1.029 212 S CA 1.263 59.462 58.200 -0.001 0.000 0.988 212 S CB -0.384 62.814 63.200 -0.004 0.000 0.838 212 S HN 0.518 nan 8.310 nan 0.000 0.462 213 L N 1.333 122.555 121.223 -0.002 0.000 2.046 213 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 213 L C 2.568 179.442 176.870 0.007 0.000 1.077 213 L CA 1.284 56.124 54.840 0.001 0.000 0.747 213 L CB -0.368 41.688 42.059 -0.005 0.000 0.896 213 L HN 0.266 nan 8.230 nan 0.000 0.432 214 K N -0.130 120.274 120.400 0.006 0.000 2.026 214 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 214 K C 2.222 178.830 176.600 0.013 0.000 1.048 214 K CA 1.765 58.058 56.287 0.009 0.000 0.929 214 K CB -0.010 32.495 32.500 0.008 0.000 0.713 214 K HN 0.071 nan 8.250 nan 0.000 0.439 215 Q N 0.229 120.036 119.800 0.011 0.000 2.167 215 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 215 Q C 1.619 177.629 176.000 0.017 0.000 0.970 215 Q CA 2.152 57.963 55.803 0.013 0.000 0.855 215 Q CB -0.248 28.495 28.738 0.009 0.000 0.911 215 Q HN 0.301 nan 8.270 nan 0.000 0.438 216 T N 0.144 114.707 114.554 0.015 0.000 2.812 216 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 216 T C 1.540 176.256 174.700 0.025 0.000 1.042 216 T CA 1.348 63.459 62.100 0.019 0.000 1.140 216 T CB -0.170 68.707 68.868 0.016 0.000 0.870 216 T HN 0.338 nan 8.240 nan 0.000 0.445 217 K N 1.010 121.424 120.400 0.023 0.000 2.097 217 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 217 K C 2.439 179.059 176.600 0.033 0.000 1.050 217 K CA 1.054 57.356 56.287 0.025 0.000 0.938 217 K CB -0.240 32.271 32.500 0.019 0.000 0.718 217 K HN 0.261 nan 8.250 nan 0.000 0.442 218 A N 1.212 124.051 122.820 0.032 0.000 1.898 218 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 218 A C 2.073 179.696 177.584 0.066 0.000 1.181 218 A CA 1.122 53.182 52.037 0.040 0.000 0.620 218 A CB -0.536 18.483 19.000 0.031 0.000 0.819 218 A HN 0.302 nan 8.150 nan 0.000 0.442 219 L N -1.170 120.090 121.223 0.062 0.000 2.046 219 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 219 L C 2.844 179.799 176.870 0.142 0.000 1.077 219 L CA 1.636 56.523 54.840 0.078 0.000 0.747 219 L CB -0.415 41.664 42.059 0.033 0.000 0.896 219 L HN 0.408 nan 8.230 nan 0.000 0.432 220 M N -0.745 118.919 119.600 0.106 0.000 2.213 220 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 220 M C 0.957 177.335 176.300 0.131 0.000 1.062 220 M CA 1.592 56.965 55.300 0.123 0.000 1.105 220 M CB -0.077 32.560 32.600 0.062 0.000 1.385 220 M HN 0.051 nan 8.290 nan 0.000 0.417 221 K N -0.102 120.343 120.400 0.075 0.000 2.965 221 K HA 0.114 4.434 4.320 -0.000 0.000 0.216 221 K C 0.623 177.196 176.600 -0.044 0.000 1.164 221 K CA -0.089 56.188 56.287 -0.017 0.000 1.153 221 K CB -0.172 32.320 32.500 -0.013 0.000 1.045 221 K HN 0.485 nan 8.250 nan 0.000 0.460 222 H N -0.095 118.978 119.070 0.005 0.000 2.489 222 H HA -0.121 4.435 4.556 -0.000 0.000 0.295 222 H C 0.871 176.201 175.328 0.004 0.000 1.082 222 H CA 1.557 57.608 56.048 0.004 0.000 1.295 222 H CB -0.096 29.668 29.762 0.003 0.000 1.380 222 H HN 0.212 nan 8.280 nan 0.000 0.548 223 D N 0.897 120.909 120.400 -0.647 0.000 2.460 223 D HA -0.038 4.602 4.640 -0.000 0.000 0.229 223 D C 1.658 177.854 176.300 -0.174 0.000 1.170 223 D CA -0.343 53.436 54.000 -0.368 0.000 0.827 223 D CB -0.143 40.397 40.800 -0.433 0.000 0.973 223 D HN 0.393 nan 8.370 nan 0.000 0.496 224 L N 0.887 122.040 121.223 -0.116 0.000 2.042 224 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 224 L C 1.277 178.122 176.870 -0.042 0.000 1.076 224 L CA 1.989 56.792 54.840 -0.062 0.000 0.749 224 L CB -0.525 41.515 42.059 -0.031 0.000 0.893 224 L HN -0.128 nan 8.230 nan 0.000 0.432 225 D N -0.839 119.541 120.400 -0.034 0.000 2.123 225 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 225 D C 2.182 178.467 176.300 -0.024 0.000 0.992 225 D CA 1.293 55.281 54.000 -0.022 0.000 0.833 225 D CB -0.101 40.691 40.800 -0.014 0.000 0.954 225 D HN 0.407 nan 8.370 nan 0.000 0.455 226 Q N 0.317 120.096 119.800 -0.035 0.000 2.124 226 Q HA -0.029 4.310 4.340 -0.000 0.000 0.202 226 Q C 2.398 178.385 176.000 -0.023 0.000 0.977 226 Q CA 0.546 56.331 55.803 -0.030 0.000 0.850 226 Q CB -0.331 28.384 28.738 -0.038 0.000 0.901 226 Q HN 0.420 nan 8.270 nan 0.000 0.429 227 I N -0.232 120.319 120.570 -0.032 0.000 2.226 227 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 227 I C 1.634 177.748 176.117 -0.005 0.000 1.100 227 I CA 0.762 62.051 61.300 -0.018 0.000 1.374 227 I CB -0.322 37.662 38.000 -0.027 0.000 1.057 227 I HN 0.202 nan 8.210 nan 0.000 0.413 228 I N 0.831 121.396 120.570 -0.008 0.000 2.252 228 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 228 I C 2.429 178.545 176.117 -0.003 0.000 1.102 228 I CA 1.630 62.929 61.300 -0.002 0.000 1.385 228 I CB -1.260 36.737 38.000 -0.004 0.000 1.064 228 I HN 0.319 nan 8.210 nan 0.000 0.414 229 E N 0.060 120.257 120.200 -0.005 0.000 2.058 229 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 229 E C 2.381 178.995 176.600 0.024 0.000 0.997 229 E CA 1.785 58.184 56.400 -0.002 0.000 0.801 229 E CB -0.285 29.405 29.700 -0.016 0.000 0.746 229 E HN 0.524 nan 8.360 nan 0.000 0.450 230 C N 0.615 119.932 119.300 0.028 0.000 2.429 230 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 230 C C 2.546 177.561 174.990 0.041 0.000 1.262 230 C CA 0.540 59.593 59.018 0.059 0.000 1.733 230 C CB -0.934 26.833 27.740 0.044 0.000 2.010 230 C HN 0.370 nan 8.230 nan 0.000 0.483 231 I N 1.050 121.630 120.570 0.016 0.000 2.208 231 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 231 I C 2.212 178.281 176.117 -0.079 0.000 1.097 231 I CA 2.082 63.381 61.300 -0.001 0.000 1.363 231 I CB -0.521 37.496 38.000 0.028 0.000 1.051 231 I HN 0.367 nan 8.210 nan 0.000 0.413 232 D N -0.733 119.627 120.400 -0.065 0.000 2.149 232 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 232 D C 2.005 178.251 176.300 -0.090 0.000 0.972 232 D CA 1.219 55.148 54.000 -0.118 0.000 0.835 232 D CB -0.299 40.466 40.800 -0.059 0.000 0.966 232 D HN 0.388 nan 8.370 nan 0.000 0.476 233 H N 1.489 120.493 119.070 -0.110 0.000 2.321 233 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 233 H C 1.713 176.985 175.328 -0.094 0.000 1.087 233 H CA 1.801 57.799 56.048 -0.084 0.000 1.319 233 H CB -0.011 29.723 29.762 -0.046 0.000 1.379 233 H HN 0.120 nan 8.280 nan 0.000 0.501 234 E N -0.154 119.929 120.200 -0.196 0.000 2.130 234 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 234 E C 2.330 178.770 176.600 -0.267 0.000 0.998 234 E CA 0.932 57.198 56.400 -0.222 0.000 0.806 234 E CB -0.203 29.437 29.700 -0.100 0.000 0.738 234 E HN 0.620 nan 8.360 nan 0.000 0.459 235 A N 1.908 124.454 122.820 -0.455 0.000 1.902 235 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 235 A C 2.091 179.426 177.584 -0.416 0.000 1.181 235 A CA 1.806 53.319 52.037 -0.873 0.000 0.623 235 A CB -0.601 17.579 19.000 -1.366 0.000 0.818 235 A HN 0.437 nan 8.150 nan 0.000 0.443 236 E N -0.029 120.013 120.200 -0.264 0.000 2.077 236 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 236 E C 1.855 178.398 176.600 -0.095 0.000 0.989 236 E CA 1.419 57.736 56.400 -0.139 0.000 0.800 236 E CB -0.528 29.130 29.700 -0.070 0.000 0.746 236 E HN 0.598 nan 8.360 nan 0.000 0.452 237 I N 0.382 120.870 120.570 -0.135 0.000 2.179 237 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 237 I C 2.431 178.537 176.117 -0.017 0.000 1.088 237 I CA 1.301 62.542 61.300 -0.098 0.000 1.357 237 I CB -0.343 37.553 38.000 -0.174 0.000 1.051 237 I HN 0.084 nan 8.210 nan 0.000 0.409 238 F N 1.006 120.864 119.950 -0.153 0.000 2.095 238 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 238 F C 2.509 178.288 175.800 -0.035 0.000 1.104 238 F CA 1.695 59.643 58.000 -0.086 0.000 1.232 238 F CB -0.061 38.904 39.000 -0.059 0.000 0.987 238 F HN -0.045 nan 8.300 nan 0.000 0.475 239 M N -0.244 119.471 119.600 0.191 0.000 2.394 239 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 239 M C 1.969 178.285 176.300 0.026 0.000 1.073 239 M CA 1.053 56.432 55.300 0.131 0.000 1.111 239 M CB -1.191 31.466 32.600 0.095 0.000 1.401 239 M HN 0.255 nan 8.290 nan 0.000 0.448 240 Q N 0.337 120.131 119.800 -0.010 0.000 2.226 240 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 240 Q C 2.087 178.061 176.000 -0.045 0.000 0.975 240 Q CA 1.261 57.048 55.803 -0.027 0.000 0.866 240 Q CB -0.142 28.577 28.738 -0.032 0.000 0.915 240 Q HN 0.600 nan 8.270 nan 0.000 0.440 241 R N -0.507 119.943 120.500 -0.084 0.000 2.057 241 R HA 0.079 4.419 4.340 -0.000 0.000 0.224 241 R C 1.397 177.646 176.300 -0.085 0.000 1.136 241 R CA 0.378 56.411 56.100 -0.112 0.000 0.968 241 R CB -0.248 29.936 30.300 -0.194 0.000 0.863 241 R HN -0.051 nan 8.270 nan 0.000 0.433 242 V N 0.000 119.858 119.914 -0.093 0.000 2.409 242 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 242 V CA 0.000 62.328 62.300 0.047 0.000 1.235 242 V CB 0.000 31.946 31.823 0.205 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556