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 1t9g_1_S DATA FIRST_RESID 4 DATA SEQUENCE LRVLVAVKRV IDYAVKIRVK PDRTGVVTDG VKHSMNPFCE IAVEEAVRLK DATA SEQUENCE EKKLVKEVIA VSCGPAQCQE TIRTALAMGA DRGIHVEVPP AEAERLGPLQ DATA SEQUENCE VARVLAKLAE KEKVDLVLLG KQAIDDDCNQ TGQMTAGFLD WPQGTFASQV DATA SEQUENCE TLEGDKLKVE REIDGGLETL RLKLPAVVTA DLRLNEPRYA TLPNIMKAKK DATA SEQUENCE KKIEVIKPGD LGVDLTSKLS VISVEDPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.874 176.870 0.007 0.000 1.165 4 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 4 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 5 R N 1.470 121.978 120.500 0.014 0.000 2.404 5 R HA 0.871 5.211 4.340 0.000 0.000 0.291 5 R C -0.618 175.710 176.300 0.047 0.000 1.025 5 R CA -0.409 55.709 56.100 0.031 0.000 0.991 5 R CB 1.473 31.796 30.300 0.038 0.000 1.053 5 R HN 0.393 nan 8.270 nan 0.000 0.479 6 V N 1.851 121.796 119.914 0.052 0.000 2.604 6 V HA 0.611 4.731 4.120 0.000 0.000 0.305 6 V C -0.798 175.338 176.094 0.069 0.000 1.043 6 V CA -1.123 61.216 62.300 0.065 0.000 0.888 6 V CB 1.614 33.469 31.823 0.053 0.000 0.995 6 V HN 0.775 nan 8.190 nan 0.000 0.429 7 L N 5.178 126.451 121.223 0.084 0.000 2.287 7 L HA 0.727 5.067 4.340 0.000 0.000 0.287 7 L C -0.518 176.389 176.870 0.061 0.000 1.022 7 L CA -0.029 54.853 54.840 0.071 0.000 0.814 7 L CB 1.600 43.705 42.059 0.076 0.000 1.217 7 L HN 0.521 nan 8.230 nan 0.000 0.420 8 V N 5.062 125.006 119.914 0.050 0.000 2.384 8 V HA 0.758 4.879 4.120 0.000 0.000 0.287 8 V C 0.324 176.443 176.094 0.040 0.000 1.020 8 V CA -0.648 61.679 62.300 0.046 0.000 0.850 8 V CB 1.220 33.069 31.823 0.043 0.000 0.987 8 V HN 0.938 nan 8.190 nan 0.000 0.436 9 A N 5.004 127.847 122.820 0.039 0.000 2.301 9 A HA 0.815 5.136 4.320 0.000 0.000 0.298 9 A C -0.235 177.372 177.584 0.038 0.000 1.185 9 A CA -0.410 51.647 52.037 0.034 0.000 0.830 9 A CB 0.993 20.010 19.000 0.028 0.000 1.112 9 A HN 1.471 nan 8.150 nan 0.000 0.508 10 V N 0.208 120.141 119.914 0.031 0.000 2.709 10 V HA 0.784 4.905 4.120 0.000 0.000 0.308 10 V C -0.641 175.470 176.094 0.028 0.000 1.062 10 V CA -0.879 61.441 62.300 0.034 0.000 0.901 10 V CB 1.584 33.424 31.823 0.028 0.000 1.003 10 V HN 0.920 nan 8.190 nan 0.000 0.425 11 K N 3.632 124.057 120.400 0.041 0.000 2.426 11 K HA 0.518 4.838 4.320 0.000 0.000 0.254 11 K C -0.439 176.196 176.600 0.059 0.000 0.936 11 K CA -0.791 55.521 56.287 0.043 0.000 0.801 11 K CB 1.970 34.499 32.500 0.049 0.000 1.139 11 K HN 0.956 nan 8.250 nan 0.000 0.424 12 R N 4.230 124.764 120.500 0.057 0.000 2.291 12 R HA 0.162 4.502 4.340 0.000 0.000 0.333 12 R C -0.528 175.886 176.300 0.190 0.000 1.082 12 R CA -0.341 55.818 56.100 0.099 0.000 0.948 12 R CB 0.161 30.490 30.300 0.049 0.000 1.009 12 R HN 0.440 nan 8.270 nan 0.000 0.460 13 V N 2.336 122.349 119.914 0.164 0.000 2.815 13 V HA 0.458 4.579 4.120 0.000 0.000 0.314 13 V C 0.119 176.128 176.094 -0.142 0.000 1.064 13 V CA -1.362 60.999 62.300 0.101 0.000 0.952 13 V CB 1.513 33.372 31.823 0.059 0.000 1.020 13 V HN 0.544 nan 8.190 nan 0.000 0.439 14 I N 3.600 123.912 120.570 -0.430 0.000 2.978 14 I HA -0.010 4.160 4.170 0.000 0.000 0.293 14 I C 1.006 176.965 176.117 -0.263 0.000 1.218 14 I CA 0.891 61.797 61.300 -0.657 0.000 1.393 14 I CB -0.908 36.874 38.000 -0.365 0.000 1.394 14 I HN 0.840 nan 8.210 nan 0.000 0.541 15 D N 6.020 126.285 120.400 -0.225 0.000 2.571 15 D HA -0.222 4.418 4.640 0.000 0.000 0.231 15 D C 1.130 177.369 176.300 -0.101 0.000 1.133 15 D CA 0.199 54.147 54.000 -0.087 0.000 0.862 15 D CB 0.554 41.293 40.800 -0.102 0.000 1.179 15 D HN 0.590 nan 8.370 nan 0.000 0.474 16 Y N 3.311 123.579 120.300 -0.053 0.000 2.333 16 Y HA -0.034 4.516 4.550 0.000 0.000 0.290 16 Y C 1.913 177.790 175.900 -0.037 0.000 1.144 16 Y CA 1.161 59.236 58.100 -0.042 0.000 1.228 16 Y CB -0.682 37.758 38.460 -0.033 0.000 0.985 16 Y HN 0.347 nan 8.280 nan 0.000 0.542 17 A N 1.490 123.594 122.820 -1.194 0.000 1.902 17 A HA -0.016 4.304 4.320 0.000 0.000 0.217 17 A C 1.170 178.539 177.584 -0.358 0.000 1.181 17 A CA 1.008 52.526 52.037 -0.864 0.000 0.623 17 A CB -1.308 17.253 19.000 -0.732 0.000 0.818 17 A HN 0.225 nan 8.150 nan 0.000 0.443 18 V N 2.342 122.095 119.914 -0.267 0.000 2.583 18 V HA -0.034 4.086 4.120 0.000 0.000 0.302 18 V C 0.134 176.160 176.094 -0.113 0.000 1.033 18 V CA 0.270 62.478 62.300 -0.153 0.000 1.194 18 V CB -0.406 31.338 31.823 -0.131 0.000 0.879 18 V HN 0.293 nan 8.190 nan 0.000 0.482 19 K N 5.247 125.600 120.400 -0.079 0.000 2.276 19 K HA 0.397 4.717 4.320 0.000 0.000 0.285 19 K C -0.189 176.391 176.600 -0.034 0.000 1.062 19 K CA -0.415 55.844 56.287 -0.047 0.000 0.918 19 K CB 1.289 33.767 32.500 -0.036 0.000 1.055 19 K HN 0.726 nan 8.250 nan 0.000 0.477 20 I N -0.972 119.584 120.570 -0.024 0.000 2.581 20 I HA 0.530 4.700 4.170 0.000 0.000 0.288 20 I C 0.288 176.399 176.117 -0.010 0.000 1.047 20 I CA -0.287 61.002 61.300 -0.019 0.000 1.374 20 I CB 1.025 39.016 38.000 -0.015 0.000 1.423 20 I HN 0.472 nan 8.210 nan 0.000 0.549 21 R N 4.728 125.225 120.500 -0.006 0.000 2.621 21 R HA 0.816 5.156 4.340 0.000 0.000 0.292 21 R C -1.271 175.031 176.300 0.003 0.000 0.969 21 R CA -0.479 55.620 56.100 -0.002 0.000 0.887 21 R CB 0.942 31.241 30.300 -0.002 0.000 1.180 21 R HN 0.761 nan 8.270 nan 0.000 0.450 22 V N 2.436 122.353 119.914 0.004 0.000 2.481 22 V HA 0.402 4.522 4.120 0.000 0.000 0.286 22 V C 0.430 176.527 176.094 0.007 0.000 1.042 22 V CA -1.297 61.007 62.300 0.006 0.000 0.928 22 V CB 1.406 33.232 31.823 0.005 0.000 0.986 22 V HN 0.853 nan 8.190 nan 0.000 0.462 23 K N 5.664 126.069 120.400 0.009 0.000 2.448 23 K HA 0.124 4.445 4.320 0.000 0.000 0.278 23 K C -1.287 175.316 176.600 0.006 0.000 1.009 23 K CA -0.992 55.300 56.287 0.008 0.000 0.995 23 K CB 0.825 33.331 32.500 0.010 0.000 0.917 23 K HN 0.482 nan 8.250 nan 0.000 0.481 24 P HA -0.260 nan 4.420 nan 0.000 0.212 24 P C 0.623 177.926 177.300 0.005 0.000 1.178 24 P CA 1.614 64.716 63.100 0.005 0.000 0.915 24 P CB -0.143 31.559 31.700 0.004 0.000 0.788 25 D N -0.343 120.061 120.400 0.005 0.000 2.421 25 D HA -0.206 4.434 4.640 0.000 0.000 0.223 25 D C 0.773 177.076 176.300 0.006 0.000 0.979 25 D CA 1.593 55.596 54.000 0.005 0.000 0.959 25 D CB -1.286 39.518 40.800 0.006 0.000 0.874 25 D HN 0.238 nan 8.370 nan 0.000 0.513 26 R N -0.135 120.368 120.500 0.006 0.000 3.266 26 R HA -0.196 4.144 4.340 0.000 0.000 0.245 26 R C 1.309 177.613 176.300 0.007 0.000 0.941 26 R CA 1.763 57.866 56.100 0.006 0.000 0.638 26 R CB -3.409 26.894 30.300 0.005 0.000 1.019 26 R HN 0.732 nan 8.270 nan 0.000 0.462 27 T N -4.761 109.798 114.554 0.008 0.000 3.023 27 T HA 0.516 4.866 4.350 0.000 0.000 0.249 27 T C 1.291 175.998 174.700 0.011 0.000 1.050 27 T CA 0.901 63.007 62.100 0.009 0.000 1.088 27 T CB 0.918 69.791 68.868 0.009 0.000 0.946 27 T HN 1.917 nan 8.240 nan 0.000 0.480 28 G N 1.016 109.824 108.800 0.012 0.000 2.435 28 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 28 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 28 G C -1.299 173.610 174.900 0.015 0.000 1.240 28 G CA -0.175 44.934 45.100 0.015 0.000 0.872 28 G HN 0.752 nan 8.290 nan 0.000 0.480 29 V N -1.785 118.141 119.914 0.020 0.000 3.093 29 V HA 0.837 4.957 4.120 0.000 0.000 0.320 29 V C 0.180 176.289 176.094 0.025 0.000 1.093 29 V CA -1.036 61.275 62.300 0.019 0.000 1.016 29 V CB 1.588 33.421 31.823 0.017 0.000 1.096 29 V HN 0.791 nan 8.190 nan 0.000 0.452 30 V N 2.495 122.423 119.914 0.023 0.000 2.387 30 V HA 0.261 4.381 4.120 0.000 0.000 0.260 30 V C 1.459 177.582 176.094 0.048 0.000 1.054 30 V CA 0.916 63.233 62.300 0.028 0.000 0.967 30 V CB 0.254 32.089 31.823 0.019 0.000 1.036 30 V HN 1.201 nan 8.190 nan 0.000 0.481 31 T N -0.093 114.498 114.554 0.062 0.000 3.092 31 T HA 0.171 4.521 4.350 0.000 0.000 0.258 31 T C 0.208 174.961 174.700 0.088 0.000 1.031 31 T CA -0.398 61.768 62.100 0.109 0.000 0.925 31 T CB -0.098 68.835 68.868 0.109 0.000 1.036 31 T HN 0.500 nan 8.240 nan 0.000 0.544 32 D N 1.527 121.959 120.400 0.053 0.000 2.232 32 D HA 0.531 5.171 4.640 0.000 0.000 0.242 32 D C 1.077 177.399 176.300 0.037 0.000 1.093 32 D CA 0.414 54.435 54.000 0.034 0.000 0.845 32 D CB 1.025 41.837 40.800 0.020 0.000 1.124 32 D HN 0.399 nan 8.370 nan 0.000 0.467 33 G N 1.479 110.300 108.800 0.034 0.000 2.314 33 G HA2 -0.170 3.790 3.960 0.000 0.000 0.292 33 G HA3 -0.170 3.790 3.960 0.000 0.000 0.292 33 G C -0.233 174.696 174.900 0.050 0.000 1.059 33 G CA -0.125 44.995 45.100 0.034 0.000 0.982 33 G HN 0.444 nan 8.290 nan 0.000 0.505 34 V N -0.147 119.823 119.914 0.094 0.000 2.447 34 V HA 0.763 4.883 4.120 0.000 0.000 0.292 34 V C 0.735 176.940 176.094 0.184 0.000 1.021 34 V CA -0.465 61.899 62.300 0.107 0.000 0.850 34 V CB 1.298 33.192 31.823 0.118 0.000 1.005 34 V HN 0.954 nan 8.190 nan 0.000 0.426 35 K N 2.359 122.806 120.400 0.079 0.000 2.524 35 K HA 0.249 4.569 4.320 0.000 0.000 0.279 35 K C -0.491 176.151 176.600 0.070 0.000 0.993 35 K CA 0.556 56.892 56.287 0.082 0.000 1.030 35 K CB -0.175 32.330 32.500 0.007 0.000 0.891 35 K HN 0.878 nan 8.250 nan 0.000 0.488 36 H N -0.279 118.790 119.070 -0.002 0.000 2.689 36 H HA 0.489 5.045 4.556 0.000 0.000 0.346 36 H C -0.052 175.284 175.328 0.014 0.000 1.037 36 H CA 0.140 56.192 56.048 0.007 0.000 1.234 36 H CB 2.103 31.869 29.762 0.006 0.000 1.572 36 H HN 0.858 nan 8.280 nan 0.000 0.524 37 S N 2.262 118.023 115.700 0.102 0.000 2.837 37 S HA 0.446 4.916 4.470 0.000 0.000 0.314 37 S C -0.023 174.627 174.600 0.083 0.000 1.098 37 S CA -1.149 57.102 58.200 0.085 0.000 0.903 37 S CB 1.267 64.509 63.200 0.071 0.000 1.310 37 S HN 0.583 nan 8.310 nan 0.000 0.581 38 M N 2.871 122.510 119.600 0.066 0.000 2.188 38 M HA 0.184 4.664 4.480 0.000 0.000 0.354 38 M C 0.293 176.632 176.300 0.065 0.000 1.342 38 M CA -0.142 55.194 55.300 0.059 0.000 1.117 38 M CB 0.106 32.732 32.600 0.043 0.000 1.670 38 M HN 0.840 nan 8.290 nan 0.000 0.466 39 N N 6.465 125.212 118.700 0.078 0.000 2.219 39 N HA -0.055 4.685 4.740 0.000 0.000 0.263 39 N C -1.988 173.567 175.510 0.076 0.000 1.269 39 N CA -0.661 52.448 53.050 0.098 0.000 0.831 39 N CB 0.785 39.347 38.487 0.125 0.000 1.059 39 N HN 0.466 nan 8.380 nan 0.000 0.475 40 P HA -0.083 nan 4.420 nan 0.000 0.221 40 P C 0.500 177.699 177.300 -0.169 0.000 1.145 40 P CA 1.200 64.228 63.100 -0.120 0.000 0.795 40 P CB 0.042 31.584 31.700 -0.264 0.000 0.775 41 F N -1.221 118.714 119.950 -0.025 0.000 2.335 41 F HA -0.083 4.444 4.527 0.000 0.000 0.296 41 F C 2.391 178.189 175.800 -0.004 0.000 1.091 41 F CA 0.729 58.719 58.000 -0.016 0.000 1.399 41 F CB -1.229 37.766 39.000 -0.008 0.000 1.067 41 F HN -0.050 nan 8.300 nan 0.000 0.520 42 C N 0.024 119.436 119.300 0.187 0.000 2.429 42 C HA -0.170 4.291 4.460 0.000 0.000 0.277 42 C C 2.638 177.665 174.990 0.062 0.000 1.262 42 C CA 0.790 59.873 59.018 0.107 0.000 1.733 42 C CB -1.004 26.787 27.740 0.084 0.000 2.010 42 C HN 0.464 nan 8.230 nan 0.000 0.483 43 E N 0.621 120.841 120.200 0.033 0.000 2.114 43 E HA -0.235 4.115 4.350 0.000 0.000 0.199 43 E C 1.898 178.493 176.600 -0.009 0.000 1.008 43 E CA 1.480 57.878 56.400 -0.004 0.000 0.810 43 E CB -0.227 29.446 29.700 -0.045 0.000 0.739 43 E HN 0.689 nan 8.360 nan 0.000 0.456 44 I N 0.440 121.009 120.570 -0.002 0.000 2.353 44 I HA -0.209 3.961 4.170 0.000 0.000 0.248 44 I C 2.505 178.642 176.117 0.033 0.000 1.119 44 I CA 0.729 62.029 61.300 0.001 0.000 1.417 44 I CB -0.263 37.739 38.000 0.003 0.000 1.078 44 I HN 0.065 nan 8.210 nan 0.000 0.421 45 A N 0.798 123.654 122.820 0.060 0.000 1.854 45 A HA -0.109 4.211 4.320 0.000 0.000 0.214 45 A C 2.417 180.026 177.584 0.041 0.000 1.192 45 A CA 1.431 53.503 52.037 0.059 0.000 0.611 45 A CB -0.970 18.073 19.000 0.072 0.000 0.832 45 A HN 0.179 nan 8.150 nan 0.000 0.442 46 V N 0.523 120.458 119.914 0.036 0.000 2.278 46 V HA -0.347 3.773 4.120 0.000 0.000 0.251 46 V C 2.584 178.690 176.094 0.020 0.000 1.062 46 V CA 2.665 64.981 62.300 0.028 0.000 1.038 46 V CB -1.023 30.815 31.823 0.024 0.000 0.646 46 V HN 0.730 nan 8.190 nan 0.000 0.447 47 E N 0.543 120.749 120.200 0.010 0.000 2.114 47 E HA -0.283 4.067 4.350 0.000 0.000 0.199 47 E C 2.067 178.673 176.600 0.010 0.000 1.008 47 E CA 1.931 58.332 56.400 0.002 0.000 0.810 47 E CB -0.331 29.361 29.700 -0.014 0.000 0.739 47 E HN 0.596 nan 8.360 nan 0.000 0.456 48 E N -0.479 119.732 120.200 0.018 0.000 2.152 48 E HA 0.007 4.357 4.350 0.000 0.000 0.192 48 E C 1.720 178.334 176.600 0.024 0.000 0.983 48 E CA 1.099 57.512 56.400 0.022 0.000 0.818 48 E CB -0.474 29.244 29.700 0.030 0.000 0.758 48 E HN 0.348 nan 8.360 nan 0.000 0.467 49 A N -0.081 122.755 122.820 0.027 0.000 1.858 49 A HA -0.163 4.157 4.320 0.000 0.000 0.216 49 A C 2.471 180.069 177.584 0.023 0.000 1.190 49 A CA 1.747 53.801 52.037 0.028 0.000 0.617 49 A CB -0.898 18.121 19.000 0.032 0.000 0.827 49 A HN 0.171 nan 8.150 nan 0.000 0.443 50 V N 0.337 120.263 119.914 0.020 0.000 2.343 50 V HA -0.284 3.836 4.120 0.000 0.000 0.247 50 V C 2.657 178.759 176.094 0.014 0.000 1.051 50 V CA 2.259 64.569 62.300 0.017 0.000 1.036 50 V CB -0.886 30.947 31.823 0.016 0.000 0.654 50 V HN 0.516 nan 8.190 nan 0.000 0.451 51 R N -0.434 120.074 120.500 0.012 0.000 2.096 51 R HA -0.085 4.255 4.340 0.000 0.000 0.235 51 R C 2.269 178.575 176.300 0.010 0.000 1.127 51 R CA 1.277 57.383 56.100 0.010 0.000 0.968 51 R CB -0.420 29.885 30.300 0.008 0.000 0.861 51 R HN 0.433 nan 8.270 nan 0.000 0.440 52 L N 0.719 121.950 121.223 0.012 0.000 2.027 52 L HA -0.143 4.197 4.340 0.000 0.000 0.206 52 L C 2.612 179.488 176.870 0.011 0.000 1.074 52 L CA 1.277 56.124 54.840 0.011 0.000 0.745 52 L CB -0.423 41.644 42.059 0.013 0.000 0.898 52 L HN 0.119 nan 8.230 nan 0.000 0.433 53 K N 0.339 120.747 120.400 0.013 0.000 2.218 53 K HA -0.240 4.080 4.320 0.000 0.000 0.205 53 K C 1.868 178.474 176.600 0.011 0.000 1.046 53 K CA 1.486 57.781 56.287 0.013 0.000 0.933 53 K CB 0.105 32.615 32.500 0.016 0.000 0.728 53 K HN 0.291 nan 8.250 nan 0.000 0.454 54 E N 0.022 120.229 120.200 0.011 0.000 2.086 54 E HA -0.057 4.293 4.350 0.000 0.000 0.190 54 E C 1.119 177.724 176.600 0.008 0.000 0.975 54 E CA 0.784 57.190 56.400 0.010 0.000 0.813 54 E CB 0.285 29.991 29.700 0.010 0.000 0.768 54 E HN 0.135 nan 8.360 nan 0.000 0.457 55 K N 0.985 121.389 120.400 0.007 0.000 2.589 55 K HA 0.001 4.321 4.320 0.000 0.000 0.192 55 K C -0.667 175.935 176.600 0.004 0.000 1.029 55 K CA 0.179 56.469 56.287 0.005 0.000 1.031 55 K CB 0.055 32.557 32.500 0.005 0.000 0.821 55 K HN -0.007 nan 8.250 nan 0.000 0.502 56 K N 0.536 120.939 120.400 0.005 0.000 4.418 56 K HA -0.210 4.111 4.320 0.000 0.000 0.285 56 K C 0.007 176.609 176.600 0.003 0.000 0.874 56 K CA 0.439 56.729 56.287 0.005 0.000 0.844 56 K CB -1.251 31.252 32.500 0.004 0.000 1.691 56 K HN 0.296 nan 8.250 nan 0.000 0.433 57 L N -0.232 120.993 121.223 0.003 0.000 3.327 57 L HA 0.153 4.493 4.340 0.000 0.000 0.299 57 L C -0.245 176.626 176.870 0.001 0.000 1.201 57 L CA -0.297 54.543 54.840 0.000 0.000 1.059 57 L CB 1.349 43.407 42.059 -0.000 0.000 1.488 57 L HN 0.070 nan 8.230 nan 0.000 0.609 58 V N 0.401 120.319 119.914 0.005 0.000 2.531 58 V HA 0.095 4.216 4.120 0.000 0.000 0.301 58 V C 0.843 176.943 176.094 0.010 0.000 1.034 58 V CA -0.376 61.929 62.300 0.009 0.000 0.865 58 V CB 1.880 33.711 31.823 0.014 0.000 0.995 58 V HN 0.165 nan 8.190 nan 0.000 0.424 59 K N 2.507 122.913 120.400 0.010 0.000 2.400 59 K HA 0.308 4.628 4.320 0.000 0.000 0.194 59 K C 0.306 176.915 176.600 0.014 0.000 1.033 59 K CA 0.746 57.039 56.287 0.011 0.000 1.021 59 K CB 0.343 32.848 32.500 0.008 0.000 0.808 59 K HN 0.791 nan 8.250 nan 0.000 0.505 60 E N -0.924 119.287 120.200 0.018 0.000 2.389 60 E HA 0.346 4.697 4.350 0.000 0.000 0.281 60 E C -2.126 174.490 176.600 0.027 0.000 1.072 60 E CA -0.600 55.813 56.400 0.022 0.000 0.845 60 E CB 2.524 32.237 29.700 0.022 0.000 1.239 60 E HN 0.045 nan 8.360 nan 0.000 0.434 61 V N 4.190 124.121 119.914 0.029 0.000 2.482 61 V HA 0.451 4.571 4.120 0.000 0.000 0.295 61 V C -0.359 175.756 176.094 0.035 0.000 1.026 61 V CA -0.548 61.772 62.300 0.033 0.000 0.856 61 V CB 1.352 33.193 31.823 0.030 0.000 1.001 61 V HN 0.482 nan 8.190 nan 0.000 0.424 62 I N 3.550 124.144 120.570 0.040 0.000 2.498 62 I HA 0.805 4.975 4.170 0.000 0.000 0.301 62 I C 0.440 176.581 176.117 0.040 0.000 0.984 62 I CA -0.375 60.949 61.300 0.040 0.000 1.204 62 I CB 1.817 39.843 38.000 0.043 0.000 1.362 62 I HN 0.656 nan 8.210 nan 0.000 0.471 63 A N 5.477 128.319 122.820 0.038 0.000 2.311 63 A HA 0.748 5.068 4.320 0.000 0.000 0.306 63 A C -0.586 177.020 177.584 0.037 0.000 1.189 63 A CA -0.597 51.461 52.037 0.036 0.000 0.791 63 A CB 1.038 20.057 19.000 0.031 0.000 1.172 63 A HN 0.630 nan 8.150 nan 0.000 0.481 64 V N 0.530 120.465 119.914 0.036 0.000 2.667 64 V HA 0.948 5.068 4.120 0.000 0.000 0.308 64 V C -0.109 176.000 176.094 0.026 0.000 1.048 64 V CA -0.350 61.972 62.300 0.038 0.000 0.928 64 V CB 1.488 33.335 31.823 0.040 0.000 1.004 64 V HN 1.040 nan 8.190 nan 0.000 0.444 65 S N 2.340 118.052 115.700 0.020 0.000 2.546 65 S HA 0.706 5.176 4.470 0.000 0.000 0.274 65 S C -1.060 173.543 174.600 0.004 0.000 1.121 65 S CA -0.429 57.763 58.200 -0.014 0.000 0.887 65 S CB 1.609 64.765 63.200 -0.074 0.000 1.094 65 S HN 1.119 nan 8.310 nan 0.000 0.474 66 C N 3.386 122.689 119.300 0.005 0.000 2.356 66 C HA 0.940 5.400 4.460 0.000 0.000 0.324 66 C C 0.892 175.898 174.990 0.026 0.000 1.167 66 C CA 0.049 59.093 59.018 0.043 0.000 1.420 66 C CB -0.254 27.514 27.740 0.046 0.000 2.036 66 C HN 1.155 nan 8.230 nan 0.000 0.435 67 G N 4.351 113.182 108.800 0.051 0.000 2.435 67 G HA2 0.499 4.459 3.960 0.000 0.000 0.228 67 G HA3 0.499 4.459 3.960 0.000 0.000 0.228 67 G C -3.146 171.820 174.900 0.111 0.000 1.198 67 G CA -0.422 44.707 45.100 0.048 0.000 0.948 67 G HN 0.305 nan 8.290 nan 0.000 0.487 68 P HA 0.200 nan 4.420 nan 0.000 0.282 68 P C 0.994 178.384 177.300 0.150 0.000 1.273 68 P CA 1.168 64.309 63.100 0.069 0.000 0.809 68 P CB 0.305 32.001 31.700 -0.007 0.000 1.246 69 A N -1.022 121.883 122.820 0.142 0.000 2.119 69 A HA -0.123 4.197 4.320 0.000 0.000 0.216 69 A C 2.020 179.630 177.584 0.043 0.000 1.152 69 A CA 1.095 53.272 52.037 0.232 0.000 0.708 69 A CB -0.984 18.101 19.000 0.143 0.000 0.805 69 A HN 0.393 nan 8.150 nan 0.000 0.460 70 Q N -0.850 118.930 119.800 -0.034 0.000 2.437 70 Q HA -0.044 4.296 4.340 0.000 0.000 0.210 70 Q C 1.603 177.543 176.000 -0.101 0.000 0.972 70 Q CA 1.078 56.841 55.803 -0.067 0.000 0.903 70 Q CB -0.998 27.679 28.738 -0.101 0.000 0.967 70 Q HN 0.724 nan 8.270 nan 0.000 0.486 71 C N 0.334 119.522 119.300 -0.186 0.000 2.485 71 C HA -0.037 4.423 4.460 0.000 0.000 0.283 71 C C 2.234 177.071 174.990 -0.255 0.000 1.478 71 C CA -0.072 58.790 59.018 -0.259 0.000 1.741 71 C CB -0.939 26.548 27.740 -0.422 0.000 1.675 71 C HN 0.475 nan 8.230 nan 0.000 0.573 72 Q N 1.501 121.207 119.800 -0.156 0.000 1.990 72 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 72 Q C 2.194 178.179 176.000 -0.026 0.000 0.980 72 Q CA 1.584 57.365 55.803 -0.037 0.000 0.832 72 Q CB -0.187 28.571 28.738 0.033 0.000 0.897 72 Q HN 0.621 nan 8.270 nan 0.000 0.427 73 E N -0.658 119.528 120.200 -0.022 0.000 2.086 73 E HA -0.264 4.086 4.350 0.000 0.000 0.205 73 E C 1.961 178.561 176.600 -0.001 0.000 1.027 73 E CA 1.888 58.286 56.400 -0.004 0.000 0.830 73 E CB -0.382 29.319 29.700 0.001 0.000 0.751 73 E HN 0.416 nan 8.360 nan 0.000 0.456 74 T N 1.623 116.167 114.554 -0.016 0.000 2.674 74 T HA -0.129 4.221 4.350 0.000 0.000 0.265 74 T C 2.152 176.849 174.700 -0.004 0.000 1.039 74 T CA 1.286 63.383 62.100 -0.005 0.000 1.150 74 T CB -0.322 68.535 68.868 -0.017 0.000 0.864 74 T HN 0.105 nan 8.240 nan 0.000 0.427 75 I N 0.664 121.222 120.570 -0.021 0.000 2.163 75 I HA -0.184 3.986 4.170 0.000 0.000 0.243 75 I C 2.860 178.984 176.117 0.012 0.000 1.085 75 I CA 1.157 62.456 61.300 -0.002 0.000 1.347 75 I CB -0.393 37.606 38.000 -0.003 0.000 1.044 75 I HN 0.031 nan 8.210 nan 0.000 0.408 76 R N 0.484 120.992 120.500 0.013 0.000 2.117 76 R HA -0.156 4.184 4.340 0.000 0.000 0.243 76 R C 2.312 178.626 176.300 0.023 0.000 1.143 76 R CA 2.018 58.130 56.100 0.019 0.000 0.968 76 R CB -1.177 29.134 30.300 0.019 0.000 0.863 76 R HN 0.409 nan 8.270 nan 0.000 0.444 77 T N 0.925 115.493 114.554 0.023 0.000 2.777 77 T HA -0.082 4.269 4.350 0.000 0.000 0.266 77 T C 1.931 176.648 174.700 0.028 0.000 1.040 77 T CA 1.399 63.516 62.100 0.029 0.000 1.141 77 T CB -0.248 68.639 68.868 0.032 0.000 0.868 77 T HN 0.374 nan 8.240 nan 0.000 0.444 78 A N 1.536 124.371 122.820 0.025 0.000 1.883 78 A HA -0.062 4.258 4.320 0.000 0.000 0.217 78 A C 2.313 179.912 177.584 0.025 0.000 1.186 78 A CA 1.401 53.453 52.037 0.024 0.000 0.624 78 A CB -1.047 17.967 19.000 0.024 0.000 0.822 78 A HN 0.476 nan 8.150 nan 0.000 0.444 79 L N -0.823 120.415 121.223 0.025 0.000 2.043 79 L HA -0.269 4.071 4.340 0.000 0.000 0.212 79 L C 3.017 179.903 176.870 0.026 0.000 1.075 79 L CA 1.245 56.100 54.840 0.025 0.000 0.752 79 L CB -0.503 41.571 42.059 0.025 0.000 0.891 79 L HN 0.463 nan 8.230 nan 0.000 0.432 80 A N -0.868 121.969 122.820 0.028 0.000 2.067 80 A HA -0.144 4.176 4.320 0.000 0.000 0.219 80 A C 2.206 179.811 177.584 0.034 0.000 1.158 80 A CA 1.372 53.427 52.037 0.031 0.000 0.661 80 A CB -0.380 18.641 19.000 0.035 0.000 0.801 80 A HN 0.401 nan 8.150 nan 0.000 0.452 81 M N -2.147 117.472 119.600 0.031 0.000 2.476 81 M HA 0.172 4.653 4.480 0.000 0.000 0.262 81 M C 1.477 177.793 176.300 0.026 0.000 1.111 81 M CA 1.163 56.481 55.300 0.029 0.000 1.127 81 M CB 0.499 33.113 32.600 0.023 0.000 1.376 81 M HN 0.551 nan 8.290 nan 0.000 0.465 82 G N -0.580 108.235 108.800 0.025 0.000 3.254 82 G HA2 0.048 4.009 3.960 0.000 0.000 0.219 82 G HA3 0.048 4.009 3.960 0.000 0.000 0.219 82 G C 0.115 175.029 174.900 0.023 0.000 0.964 82 G CA -0.257 44.856 45.100 0.023 0.000 0.823 82 G HN 0.521 nan 8.290 nan 0.000 0.579 83 A N 0.956 123.791 122.820 0.024 0.000 2.540 83 A HA 0.465 4.785 4.320 0.000 0.000 0.239 83 A C 1.135 178.734 177.584 0.025 0.000 1.061 83 A CA 1.130 53.183 52.037 0.026 0.000 0.758 83 A CB 0.217 19.233 19.000 0.027 0.000 0.991 83 A HN 0.278 nan 8.150 nan 0.000 0.502 84 D N 1.580 121.995 120.400 0.025 0.000 2.202 84 D HA 0.015 4.655 4.640 0.000 0.000 0.214 84 D C 0.587 176.902 176.300 0.025 0.000 0.967 84 D CA 1.072 55.086 54.000 0.024 0.000 0.871 84 D CB 0.169 40.983 40.800 0.022 0.000 1.020 84 D HN 0.793 nan 8.370 nan 0.000 0.474 85 R N 0.029 120.545 120.500 0.027 0.000 2.837 85 R HA 0.689 5.029 4.340 0.000 0.000 0.271 85 R C -0.182 176.138 176.300 0.033 0.000 0.993 85 R CA -1.020 55.097 56.100 0.029 0.000 0.931 85 R CB 1.657 31.973 30.300 0.028 0.000 1.206 85 R HN -0.095 nan 8.270 nan 0.000 0.474 86 G N 1.160 109.982 108.800 0.037 0.000 2.448 86 G HA2 0.659 4.619 3.960 0.000 0.000 0.324 86 G HA3 0.659 4.619 3.960 0.000 0.000 0.324 86 G C -0.769 174.163 174.900 0.053 0.000 1.203 86 G CA -1.004 44.122 45.100 0.043 0.000 0.954 86 G HN 0.445 nan 8.290 nan 0.000 0.480 87 I N 0.838 121.444 120.570 0.060 0.000 2.418 87 I HA 0.251 4.421 4.170 0.000 0.000 0.287 87 I C -0.395 175.797 176.117 0.124 0.000 1.008 87 I CA -0.727 60.620 61.300 0.079 0.000 1.104 87 I CB 2.044 40.080 38.000 0.060 0.000 1.264 87 I HN 0.617 nan 8.210 nan 0.000 0.438 88 H N 6.127 125.204 119.070 0.013 0.000 2.552 88 H HA 0.525 5.081 4.556 0.000 0.000 0.311 88 H C -1.291 174.042 175.328 0.008 0.000 1.071 88 H CA -0.759 55.295 56.048 0.011 0.000 1.307 88 H CB 1.450 31.217 29.762 0.009 0.000 1.416 88 H HN 0.331 nan 8.280 nan 0.000 0.464 89 V N 5.401 125.521 119.914 0.343 0.000 2.383 89 V HA 0.039 4.159 4.120 0.000 0.000 0.275 89 V C 0.023 176.252 176.094 0.225 0.000 1.036 89 V CA -0.420 61.984 62.300 0.174 0.000 0.889 89 V CB 1.179 33.061 31.823 0.099 0.000 0.985 89 V HN 0.788 nan 8.190 nan 0.000 0.459 90 E N 4.679 124.878 120.200 -0.002 0.000 2.200 90 E HA 0.562 4.913 4.350 0.000 0.000 0.283 90 E C -1.275 175.340 176.600 0.025 0.000 1.015 90 E CA -0.179 56.193 56.400 -0.047 0.000 0.819 90 E CB 1.460 31.019 29.700 -0.236 0.000 1.081 90 E HN 0.407 nan 8.360 nan 0.000 0.397 91 V N 7.770 127.728 119.914 0.074 0.000 2.567 91 V HA 0.366 4.486 4.120 0.000 0.000 0.298 91 V C -2.277 173.843 176.094 0.043 0.000 1.047 91 V CA -1.754 60.573 62.300 0.044 0.000 0.880 91 V CB 1.747 33.596 31.823 0.045 0.000 1.009 91 V HN 0.772 nan 8.190 nan 0.000 0.429 92 P HA 0.134 nan 4.420 nan 0.000 0.267 92 P C -2.161 175.148 177.300 0.016 0.000 1.200 92 P CA -1.178 61.933 63.100 0.018 0.000 0.772 92 P CB 0.259 31.964 31.700 0.008 0.000 0.855 93 P HA -0.109 nan 4.420 nan 0.000 0.240 93 P C 0.891 178.195 177.300 0.006 0.000 1.186 93 P CA 0.932 64.034 63.100 0.004 0.000 0.755 93 P CB -0.324 31.372 31.700 -0.006 0.000 0.870 94 A N 0.982 123.807 122.820 0.007 0.000 1.859 94 A HA -0.061 4.259 4.320 0.000 0.000 0.212 94 A C 2.106 179.696 177.584 0.009 0.000 1.238 94 A CA 0.835 52.876 52.037 0.007 0.000 0.613 94 A CB -0.938 18.065 19.000 0.005 0.000 0.904 94 A HN 0.077 nan 8.150 nan 0.000 0.457 95 E N 0.414 120.620 120.200 0.010 0.000 2.338 95 E HA 0.034 4.384 4.350 0.000 0.000 0.197 95 E C 1.961 178.571 176.600 0.016 0.000 1.007 95 E CA 0.685 57.092 56.400 0.011 0.000 0.849 95 E CB -0.233 29.473 29.700 0.010 0.000 0.774 95 E HN 0.592 nan 8.360 nan 0.000 0.506 96 A N 1.563 124.393 122.820 0.017 0.000 1.883 96 A HA -0.288 4.032 4.320 0.000 0.000 0.217 96 A C 2.344 179.940 177.584 0.021 0.000 1.186 96 A CA 2.213 54.262 52.037 0.020 0.000 0.624 96 A CB -1.198 17.813 19.000 0.017 0.000 0.822 96 A HN 0.368 nan 8.150 nan 0.000 0.444 97 E N -0.813 119.399 120.200 0.019 0.000 2.068 97 E HA -0.276 4.074 4.350 0.000 0.000 0.207 97 E C 2.048 178.659 176.600 0.019 0.000 1.032 97 E CA 2.882 59.294 56.400 0.020 0.000 0.839 97 E CB -1.271 nan 29.700 nan 0.000 0.758 97 E HN 1.020 nan 8.360 nan 0.000 0.457 98 R N -0.465 120.045 120.500 0.016 0.000 2.555 98 R HA 0.654 4.995 4.340 0.000 0.000 0.272 98 R C 0.635 176.946 176.300 0.017 0.000 1.089 98 R CA 0.548 56.657 56.100 0.015 0.000 1.126 98 R CB -1.131 29.176 30.300 0.012 0.000 1.250 98 R HN 0.553 nan 8.270 nan 0.000 0.551 99 L N -0.395 120.839 121.223 0.020 0.000 2.325 99 L HA 0.891 5.231 4.340 0.000 0.000 0.278 99 L C 0.385 177.269 176.870 0.024 0.000 1.023 99 L CA -0.307 54.546 54.840 0.022 0.000 0.811 99 L CB 2.213 44.287 42.059 0.024 0.000 1.249 99 L HN 0.262 nan 8.230 nan 0.000 0.431 100 G N 3.061 111.876 108.800 0.026 0.000 2.870 100 G HA2 0.427 4.387 3.960 0.000 0.000 0.299 100 G HA3 0.427 4.387 3.960 0.000 0.000 0.299 100 G C -2.631 172.286 174.900 0.029 0.000 1.324 100 G CA -0.597 44.518 45.100 0.025 0.000 0.808 100 G HN 0.382 nan 8.290 nan 0.000 0.535 101 P HA -0.040 nan 4.420 nan 0.000 0.216 101 P C 2.114 179.441 177.300 0.046 0.000 1.150 101 P CA 0.508 63.620 63.100 0.020 0.000 0.837 101 P CB 0.228 31.929 31.700 0.000 0.000 0.786 102 L N -0.447 120.814 121.223 0.063 0.000 1.976 102 L HA -0.247 4.093 4.340 0.000 0.000 0.209 102 L C 2.216 179.172 176.870 0.143 0.000 1.071 102 L CA 2.101 57.019 54.840 0.129 0.000 0.746 102 L CB -1.452 40.674 42.059 0.112 0.000 0.890 102 L HN -0.177 nan 8.230 nan 0.000 0.432 103 Q N -0.374 119.471 119.800 0.075 0.000 2.012 103 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 103 Q C 2.143 178.179 176.000 0.059 0.000 1.009 103 Q CA 2.707 58.538 55.803 0.047 0.000 0.866 103 Q CB -1.224 27.532 28.738 0.030 0.000 0.945 103 Q HN 0.489 nan 8.270 nan 0.000 0.414 104 V N 0.573 120.522 119.914 0.057 0.000 2.332 104 V HA -0.302 3.819 4.120 0.000 0.000 0.248 104 V C 2.150 178.286 176.094 0.069 0.000 1.055 104 V CA 1.830 64.160 62.300 0.050 0.000 1.038 104 V CB -1.366 30.479 31.823 0.036 0.000 0.651 104 V HN 0.466 nan 8.190 nan 0.000 0.450 105 A N -0.056 122.830 122.820 0.111 0.000 1.877 105 A HA -0.218 4.102 4.320 0.000 0.000 0.216 105 A C 2.371 180.119 177.584 0.274 0.000 1.186 105 A CA 1.862 53.989 52.037 0.152 0.000 0.620 105 A CB -0.534 18.523 19.000 0.094 0.000 0.822 105 A HN 0.484 nan 8.150 nan 0.000 0.443 106 R N -0.633 120.052 120.500 0.308 0.000 2.143 106 R HA -0.195 4.146 4.340 0.000 0.000 0.239 106 R C 2.073 178.359 176.300 -0.023 0.000 1.126 106 R CA 1.993 58.072 56.100 -0.034 0.000 0.927 106 R CB -1.116 29.087 30.300 -0.162 0.000 0.860 106 R HN 0.373 nan 8.270 nan 0.000 0.433 107 V N 1.594 121.509 119.914 0.002 0.000 2.218 107 V HA -0.330 3.790 4.120 0.000 0.000 0.251 107 V C 2.408 178.505 176.094 0.006 0.000 1.057 107 V CA 2.297 64.598 62.300 0.002 0.000 1.022 107 V CB -0.603 31.231 31.823 0.018 0.000 0.645 107 V HN 0.340 nan 8.190 nan 0.000 0.451 108 L N -0.507 120.728 121.223 0.020 0.000 2.191 108 L HA -0.173 4.167 4.340 0.000 0.000 0.212 108 L C 2.586 179.438 176.870 -0.030 0.000 1.103 108 L CA 1.335 56.176 54.840 0.002 0.000 0.769 108 L CB -0.675 41.383 42.059 -0.001 0.000 0.908 108 L HN 0.426 nan 8.230 nan 0.000 0.438 109 A N 0.434 123.242 122.820 -0.020 0.000 1.854 109 A HA -0.192 4.128 4.320 0.000 0.000 0.214 109 A C 2.693 180.239 177.584 -0.063 0.000 1.192 109 A CA 2.154 54.147 52.037 -0.074 0.000 0.611 109 A CB -0.750 18.258 19.000 0.013 0.000 0.832 109 A HN 0.294 nan 8.150 nan 0.000 0.442 110 K N 0.130 120.503 120.400 -0.046 0.000 2.020 110 K HA -0.102 4.218 4.320 0.000 0.000 0.212 110 K C 2.001 178.593 176.600 -0.012 0.000 1.050 110 K CA 1.776 58.042 56.287 -0.036 0.000 0.929 110 K CB -1.526 30.947 32.500 -0.045 0.000 0.714 110 K HN 0.464 nan 8.250 nan 0.000 0.443 111 L N -0.215 121.003 121.223 -0.007 0.000 2.103 111 L HA -0.284 4.056 4.340 0.000 0.000 0.215 111 L C 3.063 179.947 176.870 0.023 0.000 1.080 111 L CA 1.615 56.461 54.840 0.010 0.000 0.764 111 L CB -0.548 41.519 42.059 0.013 0.000 0.890 111 L HN 0.592 nan 8.230 nan 0.000 0.435 112 A N 0.145 122.967 122.820 0.004 0.000 1.872 112 A HA -0.204 4.116 4.320 0.000 0.000 0.214 112 A C 2.215 179.863 177.584 0.106 0.000 1.187 112 A CA 1.426 53.488 52.037 0.041 0.000 0.614 112 A CB -0.493 18.458 19.000 -0.081 0.000 0.826 112 A HN 0.604 nan 8.150 nan 0.000 0.442 113 E N 0.485 120.731 120.200 0.077 0.000 2.072 113 E HA -0.275 4.075 4.350 0.000 0.000 0.191 113 E C 2.015 178.667 176.600 0.087 0.000 0.985 113 E CA 1.517 57.988 56.400 0.118 0.000 0.801 113 E CB -0.498 29.256 29.700 0.091 0.000 0.750 113 E HN 0.623 nan 8.360 nan 0.000 0.452 114 K N 0.961 121.393 120.400 0.054 0.000 2.001 114 K HA -0.190 4.130 4.320 0.000 0.000 0.214 114 K C 1.794 178.423 176.600 0.049 0.000 1.050 114 K CA 1.869 58.182 56.287 0.042 0.000 0.934 114 K CB -0.038 32.478 32.500 0.026 0.000 0.718 114 K HN 0.063 nan 8.250 nan 0.000 0.443 115 E N 0.929 121.162 120.200 0.056 0.000 2.494 115 E HA -0.035 4.315 4.350 0.000 0.000 0.193 115 E C -0.491 176.150 176.600 0.067 0.000 1.074 115 E CA 0.265 56.698 56.400 0.055 0.000 0.867 115 E CB 0.129 29.862 29.700 0.055 0.000 0.924 115 E HN 0.296 nan 8.360 nan 0.000 0.502 116 K N 0.152 120.602 120.400 0.084 0.000 3.393 116 K HA -0.150 4.170 4.320 0.000 0.000 0.272 116 K C -0.020 176.636 176.600 0.092 0.000 1.004 116 K CA 0.390 56.727 56.287 0.085 0.000 0.764 116 K CB -1.982 30.549 32.500 0.052 0.000 1.373 116 K HN 0.077 nan 8.250 nan 0.000 0.458 117 V N -2.270 117.735 119.914 0.152 0.000 2.973 117 V HA 0.441 4.561 4.120 0.000 0.000 0.314 117 V C 0.866 177.039 176.094 0.131 0.000 1.066 117 V CA -0.418 61.974 62.300 0.154 0.000 1.021 117 V CB 1.746 33.680 31.823 0.185 0.000 1.076 117 V HN 0.252 nan 8.190 nan 0.000 0.462 118 D N 0.353 120.783 120.400 0.049 0.000 2.469 118 D HA 0.440 5.080 4.640 0.000 0.000 0.213 118 D C -0.376 175.876 176.300 -0.080 0.000 1.135 118 D CA 0.256 54.181 54.000 -0.126 0.000 0.834 118 D CB 1.356 42.083 40.800 -0.122 0.000 1.009 118 D HN 0.375 nan 8.370 nan 0.000 0.507 119 L N 0.688 122.004 121.223 0.155 0.000 2.666 119 L HA 0.263 4.604 4.340 0.000 0.000 0.259 119 L C -1.819 175.200 176.870 0.249 0.000 0.919 119 L CA -0.656 54.309 54.840 0.209 0.000 0.927 119 L CB 2.391 44.507 42.059 0.095 0.000 1.423 119 L HN -0.266 nan 8.230 nan 0.000 0.426 120 V N 5.250 125.321 119.914 0.261 0.000 2.384 120 V HA 0.517 4.637 4.120 0.000 0.000 0.287 120 V C -0.201 175.952 176.094 0.099 0.000 1.020 120 V CA -0.539 61.845 62.300 0.140 0.000 0.850 120 V CB 1.573 33.436 31.823 0.066 0.000 0.987 120 V HN 0.544 nan 8.190 nan 0.000 0.436 121 L N 6.164 127.432 121.223 0.075 0.000 2.272 121 L HA 0.620 4.960 4.340 0.000 0.000 0.289 121 L C -0.860 176.041 176.870 0.052 0.000 1.032 121 L CA -0.248 54.629 54.840 0.061 0.000 0.810 121 L CB 1.441 43.535 42.059 0.059 0.000 1.205 121 L HN 0.490 nan 8.230 nan 0.000 0.422 122 L N 2.505 123.757 121.223 0.048 0.000 2.333 122 L HA 0.692 5.032 4.340 0.000 0.000 0.263 122 L C 0.586 177.495 176.870 0.065 0.000 1.014 122 L CA -0.338 54.529 54.840 0.045 0.000 0.820 122 L CB 1.559 43.631 42.059 0.022 0.000 1.352 122 L HN 0.485 nan 8.230 nan 0.000 0.421 123 G N -0.231 108.619 108.800 0.083 0.000 2.544 123 G HA2 0.264 4.224 3.960 0.000 0.000 0.242 123 G HA3 0.264 4.224 3.960 0.000 0.000 0.242 123 G C 0.631 175.522 174.900 -0.016 0.000 1.247 123 G CA -0.053 45.117 45.100 0.117 0.000 0.840 123 G HN 0.877 nan 8.290 nan 0.000 0.578 124 K N -0.720 119.601 120.400 -0.132 0.000 2.155 124 K HA -0.016 4.304 4.320 0.000 0.000 0.203 124 K C 0.909 177.309 176.600 -0.333 0.000 1.052 124 K CA 1.367 57.545 56.287 -0.181 0.000 0.948 124 K CB 0.003 32.444 32.500 -0.097 0.000 0.728 124 K HN 0.668 nan 8.250 nan 0.000 0.448 125 Q N -0.374 119.034 119.800 -0.654 0.000 2.426 125 Q HA 0.546 4.886 4.340 0.000 0.000 0.278 125 Q C -1.809 174.014 176.000 -0.295 0.000 1.007 125 Q CA -1.015 54.532 55.803 -0.427 0.000 0.850 125 Q CB 1.735 30.230 28.738 -0.405 0.000 1.427 125 Q HN 0.103 nan 8.270 nan 0.000 0.391 126 A N 2.984 125.749 122.820 -0.091 0.000 2.328 126 A HA 0.414 4.734 4.320 0.000 0.000 0.284 126 A C 1.020 178.633 177.584 0.049 0.000 1.160 126 A CA -0.761 51.290 52.037 0.024 0.000 0.818 126 A CB -0.186 18.828 19.000 0.023 0.000 1.087 126 A HN 0.905 nan 8.150 nan 0.000 0.504 127 I N 0.209 120.850 120.570 0.119 0.000 2.614 127 I HA -0.142 4.028 4.170 0.000 0.000 0.258 127 I C 1.365 177.519 176.117 0.061 0.000 1.189 127 I CA 1.750 63.115 61.300 0.107 0.000 1.462 127 I CB -0.605 37.477 38.000 0.136 0.000 1.092 127 I HN 0.690 nan 8.210 nan 0.000 0.442 128 D N 2.956 123.386 120.400 0.050 0.000 2.083 128 D HA -0.290 4.350 4.640 0.000 0.000 0.199 128 D C 1.591 177.906 176.300 0.025 0.000 0.980 128 D CA 1.931 55.951 54.000 0.034 0.000 0.851 128 D CB -0.879 39.943 40.800 0.038 0.000 0.997 128 D HN 0.616 nan 8.370 nan 0.000 0.449 129 D N -1.635 118.778 120.400 0.020 0.000 2.349 129 D HA -0.031 4.609 4.640 0.000 0.000 0.215 129 D C 0.060 176.360 176.300 -0.001 0.000 1.016 129 D CA 0.204 54.211 54.000 0.011 0.000 0.870 129 D CB -0.427 40.380 40.800 0.011 0.000 0.917 129 D HN 0.107 nan 8.370 nan 0.000 0.524 130 D N -1.146 119.250 120.400 -0.007 0.000 2.811 130 D HA -0.204 4.436 4.640 0.000 0.000 0.231 130 D C 0.749 177.024 176.300 -0.042 0.000 1.157 130 D CA 0.519 54.503 54.000 -0.028 0.000 0.716 130 D CB -1.510 39.279 40.800 -0.018 0.000 1.077 130 D HN 0.386 nan 8.370 nan 0.000 0.428 131 C N 0.147 119.424 119.300 -0.038 0.000 2.476 131 C HA -0.032 4.428 4.460 0.000 0.000 0.278 131 C C 1.478 176.443 174.990 -0.043 0.000 1.274 131 C CA 0.843 59.841 59.018 -0.033 0.000 1.713 131 C CB -1.059 26.668 27.740 -0.021 0.000 2.039 131 C HN 0.749 nan 8.230 nan 0.000 0.484 132 N N 0.050 118.713 118.700 -0.063 0.000 2.614 132 N HA -0.221 4.519 4.740 0.000 0.000 0.276 132 N C 0.250 175.752 175.510 -0.013 0.000 1.119 132 N CA 0.364 53.384 53.050 -0.050 0.000 0.742 132 N CB -0.354 38.095 38.487 -0.063 0.000 0.900 132 N HN 0.741 nan 8.380 nan 0.000 0.549 133 Q N -0.922 118.861 119.800 -0.027 0.000 2.010 133 Q HA 0.013 4.353 4.340 0.000 0.000 0.215 133 Q C 1.266 177.232 176.000 -0.057 0.000 0.697 133 Q CA 0.436 56.216 55.803 -0.038 0.000 0.855 133 Q CB 0.202 28.921 28.738 -0.032 0.000 1.235 133 Q HN 0.493 nan 8.270 nan 0.000 0.442 134 T N 0.318 114.845 114.554 -0.045 0.000 2.701 134 T HA -0.111 4.239 4.350 0.000 0.000 0.263 134 T C 1.685 176.343 174.700 -0.070 0.000 1.040 134 T CA 1.563 63.636 62.100 -0.045 0.000 1.147 134 T CB -0.572 68.283 68.868 -0.022 0.000 0.865 134 T HN 0.460 nan 8.240 nan 0.000 0.426 135 G N 1.224 109.989 108.800 -0.058 0.000 2.459 135 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 135 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 135 G C 1.586 176.421 174.900 -0.108 0.000 1.183 135 G CA 1.024 46.084 45.100 -0.067 0.000 0.776 135 G HN 0.400 nan 8.290 nan 0.000 0.552 136 Q N -0.074 119.658 119.800 -0.114 0.000 2.061 136 Q HA 0.024 4.365 4.340 0.000 0.000 0.204 136 Q C 2.674 178.549 176.000 -0.210 0.000 0.984 136 Q CA 1.542 57.259 55.803 -0.144 0.000 0.846 136 Q CB -0.352 28.313 28.738 -0.121 0.000 0.902 136 Q HN 0.507 nan 8.270 nan 0.000 0.421 137 M N -0.537 118.920 119.600 -0.240 0.000 2.229 137 M HA -0.126 4.354 4.480 0.000 0.000 0.264 137 M C 1.753 177.710 176.300 -0.571 0.000 1.063 137 M CA 1.402 56.446 55.300 -0.428 0.000 1.114 137 M CB -0.239 32.157 32.600 -0.340 0.000 1.387 137 M HN 0.215 nan 8.290 nan 0.000 0.420 138 T N 0.679 115.050 114.554 -0.305 0.000 2.812 138 T HA 0.006 4.356 4.350 0.000 0.000 0.264 138 T C 1.967 176.497 174.700 -0.284 0.000 1.042 138 T CA 1.318 63.284 62.100 -0.225 0.000 1.140 138 T CB -0.274 68.512 68.868 -0.137 0.000 0.870 138 T HN 0.470 nan 8.240 nan 0.000 0.445 139 A N 1.600 124.274 122.820 -0.244 0.000 1.940 139 A HA 0.074 4.394 4.320 0.000 0.000 0.219 139 A C 2.569 180.025 177.584 -0.214 0.000 1.176 139 A CA 1.915 53.830 52.037 -0.203 0.000 0.631 139 A CB -1.425 17.514 19.000 -0.102 0.000 0.814 139 A HN 0.503 nan 8.150 nan 0.000 0.446 140 G N -0.729 107.900 108.800 -0.285 0.000 2.480 140 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 140 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 140 G C 1.284 176.051 174.900 -0.221 0.000 1.200 140 G CA 1.209 46.127 45.100 -0.302 0.000 0.782 140 G HN 0.410 nan 8.290 nan 0.000 0.554 141 F N 0.918 120.792 119.950 -0.126 0.000 2.171 141 F HA 0.087 4.614 4.527 0.000 0.000 0.300 141 F C 2.497 178.189 175.800 -0.180 0.000 1.090 141 F CA 0.363 58.285 58.000 -0.131 0.000 1.293 141 F CB -0.784 38.142 39.000 -0.123 0.000 1.013 141 F HN 0.015 nan 8.300 nan 0.000 0.486 142 L N 0.072 121.191 121.223 -0.174 0.000 2.610 142 L HA -0.057 4.284 4.340 0.000 0.000 0.232 142 L C 0.007 176.798 176.870 -0.133 0.000 1.149 142 L CA 0.326 54.942 54.840 -0.373 0.000 0.872 142 L CB -0.992 40.282 42.059 -1.307 0.000 0.992 142 L HN 0.146 nan 8.230 nan 0.000 0.447 143 D N -0.502 119.883 120.400 -0.025 0.000 2.720 143 D HA -0.213 4.427 4.640 0.000 0.000 0.229 143 D C -0.659 175.806 176.300 0.275 0.000 1.198 143 D CA 0.802 54.855 54.000 0.088 0.000 0.639 143 D CB -0.883 39.988 40.800 0.119 0.000 1.003 143 D HN 0.278 nan 8.370 nan 0.000 0.411 144 W N -0.431 120.865 121.300 -0.007 0.000 2.576 144 W HA 0.462 5.122 4.660 0.000 0.000 0.360 144 W C -1.892 174.609 176.519 -0.030 0.000 1.109 144 W CA -2.517 54.819 57.345 -0.014 0.000 1.237 144 W CB -1.074 28.381 29.460 -0.010 0.000 1.369 144 W HN -0.179 nan 8.180 nan 0.000 0.609 145 P HA 0.149 nan 4.420 nan 0.000 0.274 145 P C -0.918 176.436 177.300 0.090 0.000 1.246 145 P CA -0.221 62.940 63.100 0.101 0.000 0.795 145 P CB 0.589 32.326 31.700 0.061 0.000 1.006 146 Q N -0.152 119.657 119.800 0.016 0.000 2.285 146 Q HA 0.625 4.965 4.340 0.000 0.000 0.269 146 Q C -0.817 175.145 176.000 -0.062 0.000 1.030 146 Q CA -1.051 54.740 55.803 -0.020 0.000 0.788 146 Q CB 1.668 30.365 28.738 -0.067 0.000 1.266 146 Q HN 0.485 nan 8.270 nan 0.000 0.438 147 G N 2.513 111.282 108.800 -0.052 0.000 2.741 147 G HA2 0.387 4.347 3.960 0.000 0.000 0.336 147 G HA3 0.387 4.347 3.960 0.000 0.000 0.336 147 G C -0.012 174.816 174.900 -0.119 0.000 1.022 147 G CA -0.341 44.712 45.100 -0.078 0.000 1.193 147 G HN 0.670 nan 8.290 nan 0.000 0.455 148 T N -0.518 113.873 114.554 -0.271 0.000 2.909 148 T HA 0.454 4.804 4.350 0.000 0.000 0.289 148 T C 0.329 174.789 174.700 -0.400 0.000 1.005 148 T CA -0.559 61.276 62.100 -0.443 0.000 1.084 148 T CB 0.789 69.114 68.868 -0.904 0.000 0.975 148 T HN 0.898 nan 8.240 nan 0.000 0.509 149 F N -1.871 118.073 119.950 -0.011 0.000 3.071 149 F HA -0.131 4.396 4.527 0.000 0.000 0.295 149 F C 0.951 176.762 175.800 0.018 0.000 0.919 149 F CA -0.591 57.410 58.000 0.002 0.000 1.050 149 F CB -2.796 36.201 39.000 -0.005 0.000 1.040 149 F HN 1.058 nan 8.300 nan 0.000 0.692 150 A N 0.458 123.369 122.820 0.152 0.000 2.498 150 A HA 0.503 4.823 4.320 0.000 0.000 0.239 150 A C 1.264 178.910 177.584 0.104 0.000 1.068 150 A CA 0.544 52.637 52.037 0.093 0.000 0.766 150 A CB 0.361 19.398 19.000 0.062 0.000 1.003 150 A HN 1.136 nan 8.150 nan 0.000 0.497 151 S N 0.333 116.079 115.700 0.076 0.000 2.604 151 S HA 0.314 4.784 4.470 0.000 0.000 0.235 151 S C 0.143 174.767 174.600 0.040 0.000 1.043 151 S CA 0.398 58.635 58.200 0.062 0.000 0.997 151 S CB -0.075 63.160 63.200 0.059 0.000 0.956 151 S HN 1.041 nan 8.310 nan 0.000 0.535 152 Q N 0.120 119.941 119.800 0.036 0.000 2.386 152 Q HA 0.693 5.033 4.340 0.000 0.000 0.274 152 Q C -2.213 173.800 176.000 0.022 0.000 1.011 152 Q CA -0.609 55.209 55.803 0.025 0.000 0.867 152 Q CB 2.155 30.904 28.738 0.019 0.000 1.409 152 Q HN 0.142 nan 8.270 nan 0.000 0.395 153 V N 1.656 121.581 119.914 0.018 0.000 3.078 153 V HA 0.850 4.971 4.120 0.000 0.000 0.311 153 V C -1.271 174.829 176.094 0.010 0.000 1.138 153 V CA -0.341 61.968 62.300 0.015 0.000 1.007 153 V CB 2.835 34.670 31.823 0.020 0.000 1.045 153 V HN 0.977 nan 8.190 nan 0.000 0.432 154 T N 2.244 116.801 114.554 0.006 0.000 3.933 154 T HA 0.384 4.734 4.350 0.000 0.000 0.379 154 T C -1.096 173.602 174.700 -0.002 0.000 1.232 154 T CA -0.500 61.601 62.100 0.002 0.000 1.122 154 T CB 0.846 69.714 68.868 0.001 0.000 1.239 154 T HN 0.391 nan 8.240 nan 0.000 0.475 155 L N 2.522 123.742 121.223 -0.004 0.000 2.367 155 L HA 0.404 4.744 4.340 0.000 0.000 0.275 155 L C 0.504 177.368 176.870 -0.012 0.000 1.129 155 L CA 0.318 55.152 54.840 -0.010 0.000 0.839 155 L CB 0.542 42.595 42.059 -0.010 0.000 1.133 155 L HN 0.690 nan 8.230 nan 0.000 0.453 156 E N 3.061 123.252 120.200 -0.016 0.000 2.873 156 E HA 0.289 4.639 4.350 0.000 0.000 0.232 156 E C 0.662 177.249 176.600 -0.021 0.000 1.123 156 E CA 0.272 56.662 56.400 -0.016 0.000 0.809 156 E CB 1.093 30.785 29.700 -0.014 0.000 1.366 156 E HN 0.875 nan 8.360 nan 0.000 0.400 157 G N 3.821 112.608 108.800 -0.021 0.000 4.862 157 G HA2 -0.453 3.507 3.960 0.000 0.000 0.344 157 G HA3 -0.453 3.507 3.960 0.000 0.000 0.344 157 G C 0.647 175.526 174.900 -0.035 0.000 1.365 157 G CA 1.218 46.303 45.100 -0.025 0.000 1.066 157 G HN 0.617 nan 8.290 nan 0.000 0.808 158 D N 0.045 120.421 120.400 -0.040 0.000 2.527 158 D HA 0.392 5.032 4.640 0.000 0.000 0.224 158 D C 0.516 176.781 176.300 -0.058 0.000 1.217 158 D CA 0.089 54.056 54.000 -0.056 0.000 0.819 158 D CB 0.344 41.111 40.800 -0.055 0.000 1.061 158 D HN 0.578 nan 8.370 nan 0.000 0.515 159 K N 0.565 120.940 120.400 -0.043 0.000 2.270 159 K HA 0.511 4.831 4.320 0.000 0.000 0.255 159 K C -0.880 175.702 176.600 -0.030 0.000 0.936 159 K CA -0.687 55.577 56.287 -0.038 0.000 0.809 159 K CB 2.623 35.105 32.500 -0.029 0.000 1.131 159 K HN -0.019 nan 8.250 nan 0.000 0.427 160 L N 2.635 123.842 121.223 -0.027 0.000 2.307 160 L HA 0.363 4.703 4.340 0.000 0.000 0.282 160 L C -0.179 176.684 176.870 -0.012 0.000 1.051 160 L CA -0.574 54.256 54.840 -0.017 0.000 0.804 160 L CB 1.328 43.380 42.059 -0.011 0.000 1.197 160 L HN 0.493 nan 8.230 nan 0.000 0.431 161 K N 3.358 123.753 120.400 -0.007 0.000 2.293 161 K HA 0.441 4.761 4.320 0.000 0.000 0.267 161 K C -1.463 175.136 176.600 -0.000 0.000 1.010 161 K CA -0.495 55.789 56.287 -0.005 0.000 0.875 161 K CB 1.460 33.958 32.500 -0.004 0.000 1.106 161 K HN 0.323 nan 8.250 nan 0.000 0.450 162 V N 4.387 124.300 119.914 -0.002 0.000 2.384 162 V HA 0.212 4.332 4.120 0.000 0.000 0.287 162 V C -0.152 175.945 176.094 0.005 0.000 1.020 162 V CA -0.778 61.523 62.300 0.002 0.000 0.850 162 V CB 1.332 33.153 31.823 -0.004 0.000 0.987 162 V HN 0.779 nan 8.190 nan 0.000 0.436 163 E N 5.765 125.973 120.200 0.014 0.000 2.197 163 E HA 0.630 4.980 4.350 0.000 0.000 0.281 163 E C -0.303 176.317 176.600 0.033 0.000 0.995 163 E CA -0.681 55.731 56.400 0.020 0.000 0.808 163 E CB 0.990 30.702 29.700 0.021 0.000 1.093 163 E HN 0.780 nan 8.360 nan 0.000 0.394 164 R N 2.450 122.973 120.500 0.039 0.000 2.930 164 R HA 0.499 4.839 4.340 0.000 0.000 0.257 164 R C -0.837 175.526 176.300 0.105 0.000 1.107 164 R CA -1.021 55.122 56.100 0.073 0.000 0.999 164 R CB 0.990 31.307 30.300 0.028 0.000 1.209 164 R HN 0.269 nan 8.270 nan 0.000 0.486 165 E N 1.652 121.963 120.200 0.186 0.000 2.102 165 E HA 0.304 4.654 4.350 0.000 0.000 0.263 165 E C -0.462 176.251 176.600 0.188 0.000 0.894 165 E CA -0.457 56.035 56.400 0.152 0.000 0.746 165 E CB 1.511 31.286 29.700 0.125 0.000 1.129 165 E HN 0.542 nan 8.360 nan 0.000 0.416 166 I N -1.535 119.106 120.570 0.118 0.000 3.023 166 I HA 0.409 4.579 4.170 0.000 0.000 0.312 166 I C 0.887 177.041 176.117 0.062 0.000 1.056 166 I CA -0.831 60.537 61.300 0.114 0.000 1.033 166 I CB 1.361 39.413 38.000 0.087 0.000 1.233 166 I HN 0.022 nan 8.210 nan 0.000 0.462 167 D N 2.942 123.372 120.400 0.051 0.000 2.160 167 D HA -0.198 4.442 4.640 0.000 0.000 0.189 167 D C 1.945 178.255 176.300 0.017 0.000 1.003 167 D CA 2.488 56.502 54.000 0.024 0.000 0.846 167 D CB -0.417 40.395 40.800 0.020 0.000 0.949 167 D HN 0.930 nan 8.370 nan 0.000 0.446 168 G N -0.397 108.415 108.800 0.019 0.000 2.402 168 G HA2 0.159 4.119 3.960 0.000 0.000 0.216 168 G HA3 0.159 4.119 3.960 0.000 0.000 0.216 168 G C 0.896 175.804 174.900 0.014 0.000 1.162 168 G CA 1.311 46.419 45.100 0.014 0.000 0.777 168 G HN 0.586 nan 8.290 nan 0.000 0.539 169 G N -1.074 107.739 108.800 0.020 0.000 2.899 169 G HA2 0.469 4.429 3.960 0.000 0.000 0.137 169 G HA3 0.469 4.429 3.960 0.000 0.000 0.137 169 G C -1.416 173.501 174.900 0.029 0.000 1.198 169 G CA -0.724 44.388 45.100 0.020 0.000 1.126 169 G HN 0.262 nan 8.290 nan 0.000 0.589 170 L N 0.899 122.138 121.223 0.027 0.000 2.331 170 L HA 0.705 5.045 4.340 0.000 0.000 0.275 170 L C -0.003 176.884 176.870 0.027 0.000 1.022 170 L CA -0.651 54.209 54.840 0.032 0.000 0.812 170 L CB 2.054 44.130 42.059 0.027 0.000 1.257 170 L HN 0.679 nan 8.230 nan 0.000 0.435 171 E N 0.651 120.868 120.200 0.030 0.000 2.263 171 E HA 0.622 4.972 4.350 0.000 0.000 0.264 171 E C -1.442 175.166 176.600 0.013 0.000 0.923 171 E CA -0.610 55.801 56.400 0.018 0.000 0.802 171 E CB 2.037 31.748 29.700 0.018 0.000 1.228 171 E HN 0.606 nan 8.360 nan 0.000 0.417 172 T N 3.187 117.745 114.554 0.005 0.000 2.881 172 T HA 0.412 4.762 4.350 0.000 0.000 0.291 172 T C -0.429 174.268 174.700 -0.004 0.000 0.990 172 T CA -0.622 61.480 62.100 0.002 0.000 0.976 172 T CB 0.469 69.339 68.868 0.004 0.000 0.970 172 T HN 0.322 nan 8.240 nan 0.000 0.438 173 L N 2.298 123.516 121.223 -0.008 0.000 2.322 173 L HA 0.677 5.017 4.340 0.000 0.000 0.269 173 L C 0.325 177.189 176.870 -0.010 0.000 1.012 173 L CA -1.166 53.667 54.840 -0.012 0.000 0.815 173 L CB 1.897 43.943 42.059 -0.021 0.000 1.295 173 L HN 0.349 nan 8.230 nan 0.000 0.438 174 R N 1.703 122.196 120.500 -0.012 0.000 2.437 174 R HA 0.725 5.065 4.340 0.000 0.000 0.310 174 R C -1.438 174.853 176.300 -0.015 0.000 0.955 174 R CA -0.579 55.514 56.100 -0.013 0.000 0.851 174 R CB 1.574 31.867 30.300 -0.012 0.000 1.161 174 R HN 0.519 nan 8.270 nan 0.000 0.446 175 L N 3.034 124.248 121.223 -0.016 0.000 2.354 175 L HA 0.534 4.874 4.340 0.000 0.000 0.269 175 L C -0.062 176.790 176.870 -0.030 0.000 1.005 175 L CA -1.055 53.776 54.840 -0.016 0.000 0.819 175 L CB 2.183 44.237 42.059 -0.008 0.000 1.311 175 L HN 0.419 nan 8.230 nan 0.000 0.423 176 K N 1.329 121.706 120.400 -0.037 0.000 2.107 176 K HA 0.362 4.682 4.320 0.000 0.000 0.251 176 K C -0.062 176.471 176.600 -0.113 0.000 1.012 176 K CA -0.413 55.835 56.287 -0.065 0.000 0.920 176 K CB 1.243 33.707 32.500 -0.059 0.000 1.033 176 K HN 0.467 nan 8.250 nan 0.000 0.478 177 L N 2.551 123.678 121.223 -0.159 0.000 3.141 177 L HA 0.229 4.569 4.340 0.000 0.000 0.267 177 L C -2.245 174.417 176.870 -0.346 0.000 1.281 177 L CA -1.488 53.233 54.840 -0.200 0.000 1.037 177 L CB 0.843 42.825 42.059 -0.129 0.000 1.407 177 L HN 0.345 nan 8.230 nan 0.000 0.566 178 P HA 0.426 nan 4.420 nan 0.000 0.292 178 P C -0.975 175.925 177.300 -0.667 0.000 1.287 178 P CA -0.120 62.281 63.100 -1.166 0.000 0.800 178 P CB 1.753 32.188 31.700 -2.108 0.000 0.945 179 A N 2.448 125.182 122.820 -0.144 0.000 2.587 179 A HA 0.720 5.040 4.320 0.000 0.000 0.293 179 A C -1.388 176.438 177.584 0.403 0.000 1.087 179 A CA -0.613 51.541 52.037 0.196 0.000 0.692 179 A CB 1.395 20.424 19.000 0.049 0.000 1.291 179 A HN 0.294 nan 8.150 nan 0.000 0.407 180 V N 0.762 120.837 119.914 0.270 0.000 2.604 180 V HA 0.672 4.792 4.120 0.000 0.000 0.305 180 V C -0.724 175.414 176.094 0.072 0.000 1.043 180 V CA -0.513 61.886 62.300 0.165 0.000 0.888 180 V CB 1.642 33.509 31.823 0.072 0.000 0.995 180 V HN 0.748 nan 8.190 nan 0.000 0.429 181 V N 3.352 123.300 119.914 0.058 0.000 2.638 181 V HA 0.631 4.752 4.120 0.000 0.000 0.306 181 V C -0.089 176.023 176.094 0.031 0.000 1.052 181 V CA -0.430 61.889 62.300 0.032 0.000 0.885 181 V CB 2.590 34.438 31.823 0.042 0.000 0.999 181 V HN 1.019 nan 8.190 nan 0.000 0.424 182 T N 2.200 116.767 114.554 0.021 0.000 2.792 182 T HA 0.823 5.173 4.350 0.000 0.000 0.280 182 T C -0.113 174.650 174.700 0.104 0.000 0.990 182 T CA -0.263 61.869 62.100 0.053 0.000 0.960 182 T CB 1.594 70.486 68.868 0.040 0.000 0.939 182 T HN 1.060 nan 8.240 nan 0.000 0.439 183 A N 3.046 125.940 122.820 0.124 0.000 2.388 183 A HA 0.579 4.899 4.320 0.000 0.000 0.257 183 A C 0.049 177.788 177.584 0.259 0.000 1.095 183 A CA -0.476 51.660 52.037 0.164 0.000 0.791 183 A CB 0.162 19.251 19.000 0.149 0.000 1.029 183 A HN 0.983 nan 8.150 nan 0.000 0.489 184 D N 0.828 121.376 120.400 0.247 0.000 2.423 184 D HA 0.502 5.142 4.640 0.000 0.000 0.235 184 D C 1.168 177.591 176.300 0.205 0.000 1.011 184 D CA -0.653 53.525 54.000 0.298 0.000 0.963 184 D CB 0.994 41.919 40.800 0.207 0.000 1.349 184 D HN 0.271 nan 8.370 nan 0.000 0.508 185 L N 0.761 122.088 121.223 0.174 0.000 2.010 185 L HA -0.254 4.086 4.340 0.000 0.000 0.219 185 L C 2.407 179.263 176.870 -0.024 0.000 1.077 185 L CA 1.337 56.156 54.840 -0.036 0.000 0.773 185 L CB -0.567 41.444 42.059 -0.081 0.000 0.892 185 L HN 0.276 nan 8.230 nan 0.000 0.436 186 R N -0.408 120.097 120.500 0.009 0.000 2.357 186 R HA -0.040 4.300 4.340 0.000 0.000 0.202 186 R C 1.775 178.080 176.300 0.008 0.000 1.047 186 R CA 0.580 56.680 56.100 0.000 0.000 1.034 186 R CB -1.326 28.979 30.300 0.009 0.000 0.875 186 R HN 0.272 nan 8.270 nan 0.000 0.473 187 L N 1.663 122.901 121.223 0.025 0.000 1.956 187 L HA -0.060 4.281 4.340 0.000 0.000 0.216 187 L C 0.733 177.606 176.870 0.006 0.000 1.073 187 L CA 2.078 56.935 54.840 0.028 0.000 0.762 187 L CB -0.400 41.688 42.059 0.049 0.000 0.889 187 L HN 0.636 nan 8.230 nan 0.000 0.433 188 N N -2.048 116.645 118.700 -0.012 0.000 2.934 188 N HA 0.096 4.836 4.740 0.000 0.000 0.253 188 N C -1.274 174.205 175.510 -0.051 0.000 1.466 188 N CA -0.781 52.255 53.050 -0.025 0.000 0.858 188 N CB 1.051 39.527 38.487 -0.017 0.000 1.459 188 N HN -0.148 nan 8.380 nan 0.000 0.532 189 E N 1.278 121.443 120.200 -0.058 0.000 2.014 189 E HA 0.389 4.739 4.350 0.000 0.000 0.275 189 E C -2.355 174.185 176.600 -0.099 0.000 0.997 189 E CA -1.674 54.673 56.400 -0.087 0.000 0.804 189 E CB 0.692 30.344 29.700 -0.080 0.000 1.090 189 E HN 0.369 nan 8.360 nan 0.000 0.401 190 P HA -0.010 nan 4.420 nan 0.000 0.264 190 P C 0.124 177.323 177.300 -0.167 0.000 1.193 190 P CA 0.137 63.168 63.100 -0.114 0.000 0.763 190 P CB 0.380 32.010 31.700 -0.116 0.000 0.810 191 R N 2.975 123.406 120.500 -0.115 0.000 2.726 191 R HA 0.206 4.547 4.340 0.000 0.000 0.272 191 R C -0.596 175.623 176.300 -0.134 0.000 1.097 191 R CA -0.186 55.846 56.100 -0.113 0.000 1.198 191 R CB 0.020 30.316 30.300 -0.008 0.000 1.114 191 R HN 0.275 nan 8.270 nan 0.000 0.550 192 Y N -0.362 119.939 120.300 0.001 0.000 2.307 192 Y HA 0.310 4.860 4.550 0.000 0.000 0.324 192 Y C 0.619 176.522 175.900 0.006 0.000 1.238 192 Y CA -0.191 57.911 58.100 0.004 0.000 1.280 192 Y CB 1.166 39.628 38.460 0.004 0.000 1.248 192 Y HN 0.768 nan 8.280 nan 0.000 0.508 193 A N 2.296 125.232 122.820 0.192 0.000 2.444 193 A HA 0.289 4.609 4.320 0.000 0.000 0.273 193 A C 0.151 177.799 177.584 0.107 0.000 1.136 193 A CA -0.270 51.836 52.037 0.115 0.000 0.799 193 A CB -0.537 18.514 19.000 0.086 0.000 1.081 193 A HN 0.726 nan 8.150 nan 0.000 0.509 194 T N 3.547 118.146 114.554 0.075 0.000 2.910 194 T HA 0.283 4.633 4.350 0.000 0.000 0.293 194 T C 1.792 176.505 174.700 0.022 0.000 1.015 194 T CA -0.422 61.701 62.100 0.039 0.000 1.094 194 T CB 0.622 69.512 68.868 0.037 0.000 0.968 194 T HN 0.481 nan 8.240 nan 0.000 0.521 195 L N 3.284 124.508 121.223 0.002 0.000 2.042 195 L HA -0.090 4.250 4.340 0.000 0.000 0.210 195 L C -0.585 176.290 176.870 0.007 0.000 1.076 195 L CA 1.579 56.420 54.840 0.002 0.000 0.749 195 L CB -1.860 40.194 42.059 -0.009 0.000 0.893 195 L HN 0.491 nan 8.230 nan 0.000 0.432 196 P HA -0.176 nan 4.420 nan 0.000 0.215 196 P C 0.952 178.261 177.300 0.014 0.000 1.157 196 P CA 1.693 64.799 63.100 0.009 0.000 0.874 196 P CB -0.159 31.546 31.700 0.008 0.000 0.790 197 N N -0.985 117.727 118.700 0.020 0.000 2.331 197 N HA -0.031 4.709 4.740 0.000 0.000 0.180 197 N C 1.659 177.183 175.510 0.023 0.000 1.019 197 N CA 0.572 53.636 53.050 0.023 0.000 0.881 197 N CB -0.574 37.930 38.487 0.028 0.000 0.972 197 N HN 0.130 nan 8.380 nan 0.000 0.435 198 I N 0.407 120.992 120.570 0.024 0.000 2.286 198 I HA -0.268 3.902 4.170 0.000 0.000 0.248 198 I C 2.069 178.197 176.117 0.019 0.000 1.115 198 I CA 1.125 62.439 61.300 0.024 0.000 1.392 198 I CB -0.189 37.826 38.000 0.024 0.000 1.065 198 I HN 0.201 nan 8.210 nan 0.000 0.418 199 M N 0.324 119.933 119.600 0.015 0.000 2.077 199 M HA -0.194 4.286 4.480 0.000 0.000 0.261 199 M C 2.287 178.596 176.300 0.014 0.000 1.070 199 M CA 1.878 57.185 55.300 0.013 0.000 1.125 199 M CB -0.303 32.303 32.600 0.010 0.000 1.339 199 M HN -0.044 nan 8.290 nan 0.000 0.409 200 K N 0.302 120.711 120.400 0.014 0.000 2.218 200 K HA -0.133 4.187 4.320 0.000 0.000 0.205 200 K C 1.837 178.447 176.600 0.017 0.000 1.046 200 K CA 1.459 57.755 56.287 0.015 0.000 0.933 200 K CB -0.285 32.224 32.500 0.015 0.000 0.728 200 K HN 0.342 nan 8.250 nan 0.000 0.454 201 A N 1.024 123.855 122.820 0.019 0.000 2.014 201 A HA -0.127 4.193 4.320 0.000 0.000 0.218 201 A C 1.763 179.358 177.584 0.019 0.000 1.163 201 A CA 1.088 53.137 52.037 0.020 0.000 0.652 201 A CB -0.180 18.834 19.000 0.023 0.000 0.808 201 A HN 0.154 nan 8.150 nan 0.000 0.449 202 K N -0.103 120.308 120.400 0.018 0.000 2.113 202 K HA -0.200 4.121 4.320 0.000 0.000 0.208 202 K C 1.810 178.420 176.600 0.017 0.000 1.047 202 K CA 1.528 57.826 56.287 0.017 0.000 0.928 202 K CB -0.064 32.445 32.500 0.015 0.000 0.716 202 K HN 0.215 nan 8.250 nan 0.000 0.446 203 K N 1.397 121.806 120.400 0.015 0.000 2.026 203 K HA -0.083 4.237 4.320 0.000 0.000 0.208 203 K C 0.526 177.135 176.600 0.016 0.000 1.048 203 K CA 1.247 57.543 56.287 0.015 0.000 0.929 203 K CB -0.333 32.175 32.500 0.013 0.000 0.713 203 K HN 0.161 nan 8.250 nan 0.000 0.439 204 K N 1.785 122.196 120.400 0.018 0.000 2.401 204 K HA 0.172 4.492 4.320 0.000 0.000 0.278 204 K C 0.403 177.017 176.600 0.022 0.000 1.018 204 K CA 0.149 56.448 56.287 0.020 0.000 0.981 204 K CB 0.403 32.915 32.500 0.021 0.000 0.933 204 K HN 0.063 nan 8.250 nan 0.000 0.477 205 K N 2.880 123.294 120.400 0.023 0.000 2.118 205 K HA 0.489 4.809 4.320 0.000 0.000 0.254 205 K C -0.159 176.460 176.600 0.031 0.000 0.961 205 K CA -0.659 55.643 56.287 0.025 0.000 0.876 205 K CB 0.409 32.921 32.500 0.020 0.000 1.077 205 K HN 0.687 nan 8.250 nan 0.000 0.440 206 I N 1.485 122.077 120.570 0.037 0.000 2.420 206 I HA 0.245 4.415 4.170 0.000 0.000 0.282 206 I C 0.228 176.374 176.117 0.049 0.000 1.019 206 I CA -0.711 60.620 61.300 0.051 0.000 1.130 206 I CB 1.773 39.817 38.000 0.072 0.000 1.262 206 I HN 0.782 nan 8.210 nan 0.000 0.454 207 E N 5.881 126.106 120.200 0.041 0.000 2.265 207 E HA 0.150 4.500 4.350 0.000 0.000 0.272 207 E C -0.811 175.803 176.600 0.024 0.000 1.067 207 E CA -0.315 56.100 56.400 0.025 0.000 0.900 207 E CB 1.145 30.856 29.700 0.020 0.000 1.017 207 E HN 0.423 nan 8.360 nan 0.000 0.431 208 V N 8.010 127.915 119.914 -0.015 0.000 2.372 208 V HA 0.166 4.286 4.120 0.000 0.000 0.261 208 V C 0.610 176.644 176.094 -0.100 0.000 1.055 208 V CA 0.046 62.284 62.300 -0.104 0.000 0.930 208 V CB -0.206 31.514 31.823 -0.172 0.000 1.031 208 V HN 0.519 nan 8.190 nan 0.000 0.479 209 I N 2.619 123.139 120.570 -0.083 0.000 3.436 209 I HA 1.004 5.174 4.170 0.000 0.000 0.296 209 I C -0.148 175.926 176.117 -0.072 0.000 1.143 209 I CA -0.961 60.302 61.300 -0.062 0.000 1.009 209 I CB 2.074 40.059 38.000 -0.024 0.000 1.301 209 I HN 0.433 nan 8.210 nan 0.000 0.503 210 K N 1.223 121.596 120.400 -0.045 0.000 2.350 210 K HA 0.683 5.003 4.320 0.000 0.000 0.241 210 K C -2.752 173.838 176.600 -0.018 0.000 0.994 210 K CA -1.456 54.810 56.287 -0.036 0.000 0.839 210 K CB 0.303 32.781 32.500 -0.038 0.000 1.244 210 K HN 0.575 nan 8.250 nan 0.000 0.443 211 P HA 0.016 nan 4.420 nan 0.000 0.219 211 P C 1.617 178.907 177.300 -0.018 0.000 1.154 211 P CA 1.237 64.331 63.100 -0.010 0.000 0.826 211 P CB 0.077 31.774 31.700 -0.005 0.000 0.795 212 G N 0.848 109.638 108.800 -0.018 0.000 2.556 212 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 212 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 212 G C 1.292 176.180 174.900 -0.020 0.000 1.156 212 G CA 1.377 46.465 45.100 -0.020 0.000 0.766 212 G HN 0.206 nan 8.290 nan 0.000 0.583 213 D N 0.443 120.831 120.400 -0.019 0.000 2.104 213 D HA -0.102 4.539 4.640 0.000 0.000 0.194 213 D C 2.926 179.216 176.300 -0.017 0.000 0.994 213 D CA 1.708 55.698 54.000 -0.017 0.000 0.830 213 D CB -0.530 40.260 40.800 -0.017 0.000 0.959 213 D HN 0.325 nan 8.370 nan 0.000 0.452 214 L N 0.180 121.393 121.223 -0.017 0.000 2.156 214 L HA 0.251 4.591 4.340 0.000 0.000 0.208 214 L C 1.998 178.852 176.870 -0.027 0.000 1.095 214 L CA 1.921 56.750 54.840 -0.018 0.000 0.770 214 L CB -1.204 40.846 42.059 -0.015 0.000 0.914 214 L HN 0.336 nan 8.230 nan 0.000 0.439 215 G N -2.202 106.579 108.800 -0.032 0.000 2.188 215 G HA2 0.235 4.195 3.960 0.000 0.000 0.112 215 G HA3 0.235 4.195 3.960 0.000 0.000 0.112 215 G C -0.313 174.555 174.900 -0.054 0.000 1.048 215 G CA 0.048 45.124 45.100 -0.040 0.000 0.720 215 G HN 1.054 nan 8.290 nan 0.000 0.487 216 V N 0.569 120.453 119.914 -0.049 0.000 2.656 216 V HA 0.669 4.789 4.120 0.000 0.000 0.307 216 V C -0.539 175.527 176.094 -0.045 0.000 1.051 216 V CA -0.697 61.567 62.300 -0.060 0.000 0.893 216 V CB 2.089 33.877 31.823 -0.058 0.000 0.999 216 V HN 0.376 nan 8.190 nan 0.000 0.426 217 D N 2.895 123.264 120.400 -0.051 0.000 2.175 217 D HA 0.423 5.064 4.640 0.000 0.000 0.248 217 D C 0.082 176.365 176.300 -0.028 0.000 1.047 217 D CA -0.329 53.650 54.000 -0.036 0.000 0.883 217 D CB 1.959 42.736 40.800 -0.038 0.000 1.180 217 D HN 0.255 nan 8.370 nan 0.000 0.438 218 L N 2.342 123.555 121.223 -0.016 0.000 2.667 218 L HA 0.219 4.560 4.340 0.000 0.000 0.232 218 L C 0.445 177.313 176.870 -0.002 0.000 1.138 218 L CA 0.192 55.028 54.840 -0.006 0.000 0.921 218 L CB -0.188 41.870 42.059 -0.001 0.000 1.180 218 L HN 0.416 nan 8.230 nan 0.000 0.487 219 T N -1.238 113.312 114.554 -0.005 0.000 2.851 219 T HA 0.245 4.595 4.350 0.000 0.000 0.298 219 T C 0.412 175.114 174.700 0.003 0.000 0.977 219 T CA -0.180 61.919 62.100 -0.002 0.000 1.126 219 T CB 1.192 70.058 68.868 -0.004 0.000 0.916 219 T HN 0.065 nan 8.240 nan 0.000 0.529 220 S N 1.722 117.426 115.700 0.006 0.000 2.669 220 S HA 0.294 4.764 4.470 0.000 0.000 0.315 220 S C 0.799 175.404 174.600 0.009 0.000 1.106 220 S CA -0.897 57.309 58.200 0.010 0.000 1.107 220 S CB 0.518 63.725 63.200 0.012 0.000 0.990 220 S HN 0.689 nan 8.310 nan 0.000 0.471 221 K N 3.549 123.955 120.400 0.009 0.000 2.525 221 K HA 0.218 4.538 4.320 0.000 0.000 0.192 221 K C 0.690 177.296 176.600 0.009 0.000 1.029 221 K CA 0.228 56.520 56.287 0.008 0.000 1.029 221 K CB 0.052 32.556 32.500 0.008 0.000 0.814 221 K HN 0.580 nan 8.250 nan 0.000 0.503 222 L N 0.274 121.503 121.223 0.010 0.000 2.475 222 L HA 0.156 4.496 4.340 0.000 0.000 0.250 222 L C 0.245 177.120 176.870 0.009 0.000 1.224 222 L CA 0.177 55.023 54.840 0.010 0.000 0.821 222 L CB 0.848 42.914 42.059 0.012 0.000 1.141 222 L HN 0.169 nan 8.230 nan 0.000 0.494 223 S N 0.299 116.004 115.700 0.008 0.000 2.596 223 S HA 0.412 4.882 4.470 0.000 0.000 0.305 223 S C -0.879 173.725 174.600 0.007 0.000 1.086 223 S CA -0.570 57.635 58.200 0.008 0.000 0.909 223 S CB 0.533 63.737 63.200 0.006 0.000 1.106 223 S HN 0.133 nan 8.310 nan 0.000 0.450 224 V N 4.877 124.796 119.914 0.008 0.000 2.572 224 V HA 0.208 4.328 4.120 0.000 0.000 0.291 224 V C 0.817 176.916 176.094 0.007 0.000 1.039 224 V CA -0.249 62.056 62.300 0.008 0.000 1.055 224 V CB 0.940 32.769 31.823 0.010 0.000 0.969 224 V HN 0.903 nan 8.190 nan 0.000 0.482 225 I N 3.161 123.735 120.570 0.006 0.000 2.628 225 I HA 0.105 4.275 4.170 0.000 0.000 0.255 225 I C 1.026 177.147 176.117 0.006 0.000 1.119 225 I CA 1.233 62.536 61.300 0.005 0.000 1.448 225 I CB 0.515 38.517 38.000 0.004 0.000 1.133 225 I HN 0.817 nan 8.210 nan 0.000 0.438 226 S N -0.384 115.319 115.700 0.006 0.000 2.588 226 S HA 0.691 5.161 4.470 0.000 0.000 0.269 226 S C -1.147 173.457 174.600 0.006 0.000 1.157 226 S CA -0.569 57.634 58.200 0.006 0.000 0.824 226 S CB 2.160 65.363 63.200 0.005 0.000 1.126 226 S HN -0.176 nan 8.310 nan 0.000 0.464 227 V N 0.660 120.578 119.914 0.006 0.000 2.808 227 V HA 0.948 5.069 4.120 0.000 0.000 0.308 227 V C 0.242 176.340 176.094 0.006 0.000 1.099 227 V CA 0.097 62.401 62.300 0.007 0.000 0.920 227 V CB 0.885 32.713 31.823 0.009 0.000 1.014 227 V HN 1.373 nan 8.190 nan 0.000 0.425 228 E N 1.281 121.484 120.200 0.005 0.000 2.447 228 E HA 0.661 5.011 4.350 0.000 0.000 0.258 228 E C -1.119 175.484 176.600 0.004 0.000 0.916 228 E CA -0.731 55.672 56.400 0.004 0.000 0.846 228 E CB 0.682 30.384 29.700 0.004 0.000 1.517 228 E HN 0.704 nan 8.360 nan 0.000 0.418 229 D N 0.780 121.182 120.400 0.004 0.000 2.411 229 D HA 0.442 5.082 4.640 0.000 0.000 0.251 229 D C -1.731 174.571 176.300 0.003 0.000 1.201 229 D CA -0.824 53.177 54.000 0.003 0.000 0.996 229 D CB 0.927 41.728 40.800 0.002 0.000 1.101 229 D HN 0.388 nan 8.370 nan 0.000 0.504 230 P HA 0.261 nan 4.420 nan 0.000 0.274 230 P C -2.248 175.053 177.300 0.002 0.000 1.256 230 P CA -0.733 62.369 63.100 0.003 0.000 0.795 230 P CB -0.647 31.055 31.700 0.003 0.000 1.038 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.101 63.100 0.001 0.000 0.800 231 P CB 0.000 31.701 31.700 0.001 0.000 0.726