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 2xee_1_B DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTPFDL AIDNGNEDIA DATA SEQUENCE EVLQKAA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.304 176.300 0.007 0.000 2.045 13 D CA 0.000 54.004 54.000 0.007 0.000 0.868 13 D CB 0.000 40.806 40.800 0.009 0.000 0.688 14 L N 2.794 124.022 121.223 0.007 0.000 2.046 14 L HA 0.138 4.478 4.340 0.000 0.000 0.208 14 L C 2.601 179.477 176.870 0.010 0.000 1.077 14 L CA 2.399 57.244 54.840 0.007 0.000 0.747 14 L CB -0.438 41.625 42.059 0.007 0.000 0.896 14 L HN 0.628 nan 8.230 nan 0.000 0.432 15 G N -0.453 108.355 108.800 0.014 0.000 2.446 15 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 15 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 15 G C 1.660 176.573 174.900 0.021 0.000 1.168 15 G CA 1.054 46.166 45.100 0.020 0.000 0.771 15 G HN 0.453 nan 8.290 nan 0.000 0.551 16 K N 0.676 121.087 120.400 0.018 0.000 2.103 16 K HA -0.094 4.226 4.320 0.000 0.000 0.207 16 K C 2.310 178.918 176.600 0.012 0.000 1.048 16 K CA 1.639 57.937 56.287 0.017 0.000 0.930 16 K CB -0.186 32.322 32.500 0.014 0.000 0.716 16 K HN 0.288 nan 8.250 nan 0.000 0.444 17 K N 0.141 120.545 120.400 0.008 0.000 2.076 17 K HA -0.072 4.248 4.320 0.000 0.000 0.204 17 K C 2.104 178.704 176.600 -0.000 0.000 1.051 17 K CA 0.988 57.276 56.287 0.001 0.000 0.949 17 K CB -0.187 32.313 32.500 -0.001 0.000 0.726 17 K HN 0.078 nan 8.250 nan 0.000 0.443 18 L N 1.783 123.009 121.223 0.005 0.000 2.012 18 L HA -0.176 4.164 4.340 0.000 0.000 0.210 18 L C 1.918 178.794 176.870 0.009 0.000 1.073 18 L CA 1.548 56.391 54.840 0.006 0.000 0.748 18 L CB -0.406 41.661 42.059 0.014 0.000 0.891 18 L HN 0.122 nan 8.230 nan 0.000 0.431 19 L N -0.681 120.554 121.223 0.020 0.000 2.013 19 L HA -0.242 4.099 4.340 0.000 0.000 0.212 19 L C 2.694 179.567 176.870 0.006 0.000 1.073 19 L CA 1.800 56.656 54.840 0.026 0.000 0.753 19 L CB -0.784 41.298 42.059 0.038 0.000 0.890 19 L HN 0.399 nan 8.230 nan 0.000 0.432 20 E N 0.284 120.483 120.200 -0.002 0.000 2.106 20 E HA -0.194 4.156 4.350 0.000 0.000 0.192 20 E C 2.166 178.749 176.600 -0.028 0.000 0.984 20 E CA 1.249 57.641 56.400 -0.014 0.000 0.806 20 E CB 0.107 29.800 29.700 -0.011 0.000 0.750 20 E HN 0.449 nan 8.360 nan 0.000 0.458 21 A N 0.844 123.646 122.820 -0.030 0.000 1.969 21 A HA 0.004 4.325 4.320 0.000 0.000 0.218 21 A C 2.282 179.819 177.584 -0.079 0.000 1.169 21 A CA 1.644 53.650 52.037 -0.051 0.000 0.635 21 A CB -0.330 18.647 19.000 -0.039 0.000 0.810 21 A HN 0.320 nan 8.150 nan 0.000 0.445 22 A N -0.674 122.118 122.820 -0.047 0.000 1.935 22 A HA 0.025 4.345 4.320 0.000 0.000 0.214 22 A C 2.212 179.788 177.584 -0.013 0.000 1.178 22 A CA 1.187 53.201 52.037 -0.038 0.000 0.640 22 A CB -0.386 18.620 19.000 0.011 0.000 0.825 22 A HN 0.470 nan 8.150 nan 0.000 0.447 23 R N -0.332 120.169 120.500 0.002 0.000 2.075 23 R HA -0.085 4.256 4.340 0.000 0.000 0.232 23 R C 2.255 178.596 176.300 0.068 0.000 1.126 23 R CA 1.338 57.463 56.100 0.041 0.000 0.963 23 R CB -0.291 30.000 30.300 -0.015 0.000 0.858 23 R HN 0.449 nan 8.270 nan 0.000 0.435 24 A N -0.467 122.330 122.820 -0.038 0.000 1.968 24 A HA 0.095 4.415 4.320 0.000 0.000 0.217 24 A C 1.314 178.736 177.584 -0.270 0.000 1.169 24 A CA 1.239 53.238 52.037 -0.063 0.000 0.638 24 A CB -0.256 18.705 19.000 -0.065 0.000 0.812 24 A HN 0.569 nan 8.150 nan 0.000 0.446 25 G N -1.008 107.439 108.800 -0.589 0.000 2.207 25 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 25 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 25 G C -0.243 174.399 174.900 -0.430 0.000 1.053 25 G CA 0.078 44.523 45.100 -1.092 0.000 0.764 25 G HN 0.562 nan 8.290 nan 0.000 0.495 26 Q N 0.446 120.092 119.800 -0.255 0.000 2.566 26 Q HA 0.345 4.686 4.340 0.000 0.000 0.221 26 Q C 0.895 176.829 176.000 -0.111 0.000 1.195 26 Q CA -0.578 55.139 55.803 -0.142 0.000 0.967 26 Q CB 0.634 29.314 28.738 -0.096 0.000 1.337 26 Q HN 0.364 nan 8.270 nan 0.000 0.553 27 D N 1.783 122.123 120.400 -0.101 0.000 2.156 27 D HA -0.234 4.406 4.640 0.000 0.000 0.190 27 D C 0.988 177.260 176.300 -0.047 0.000 0.998 27 D CA 1.561 55.521 54.000 -0.067 0.000 0.842 27 D CB 0.155 40.926 40.800 -0.048 0.000 0.974 27 D HN 0.451 nan 8.370 nan 0.000 0.447 28 D N 0.452 120.828 120.400 -0.039 0.000 2.133 28 D HA -0.159 4.481 4.640 0.000 0.000 0.192 28 D C 1.988 178.271 176.300 -0.028 0.000 1.001 28 D CA 0.921 54.904 54.000 -0.028 0.000 0.844 28 D CB -0.321 40.465 40.800 -0.024 0.000 0.944 28 D HN 0.424 nan 8.370 nan 0.000 0.447 29 E N 0.153 120.332 120.200 -0.034 0.000 2.058 29 E HA -0.139 4.211 4.350 0.000 0.000 0.194 29 E C 2.353 178.937 176.600 -0.027 0.000 0.997 29 E CA 0.804 57.186 56.400 -0.030 0.000 0.801 29 E CB 0.016 29.695 29.700 -0.036 0.000 0.746 29 E HN 0.124 nan 8.360 nan 0.000 0.450 30 V N 1.434 121.328 119.914 -0.033 0.000 2.255 30 V HA -0.315 3.806 4.120 0.000 0.000 0.247 30 V C 2.299 178.383 176.094 -0.017 0.000 1.051 30 V CA 2.062 64.347 62.300 -0.026 0.000 1.018 30 V CB -0.624 31.180 31.823 -0.031 0.000 0.641 30 V HN 0.235 nan 8.190 nan 0.000 0.445 31 R N -0.432 120.058 120.500 -0.017 0.000 2.103 31 R HA -0.166 4.174 4.340 0.000 0.000 0.242 31 R C 2.238 178.532 176.300 -0.010 0.000 1.142 31 R CA 1.618 57.711 56.100 -0.012 0.000 0.960 31 R CB -0.492 29.800 30.300 -0.013 0.000 0.858 31 R HN 0.384 nan 8.270 nan 0.000 0.439 32 I N 1.146 121.709 120.570 -0.011 0.000 2.113 32 I HA -0.245 3.925 4.170 0.000 0.000 0.238 32 I C 2.467 178.580 176.117 -0.007 0.000 1.070 32 I CA 1.428 62.723 61.300 -0.009 0.000 1.332 32 I CB -1.069 36.924 38.000 -0.010 0.000 1.044 32 I HN 0.173 nan 8.210 nan 0.000 0.402 33 L N -0.327 120.891 121.223 -0.007 0.000 2.043 33 L HA -0.274 4.066 4.340 0.000 0.000 0.212 33 L C 2.791 179.660 176.870 -0.001 0.000 1.075 33 L CA 1.276 56.114 54.840 -0.004 0.000 0.752 33 L CB -0.552 41.504 42.059 -0.005 0.000 0.891 33 L HN 0.232 nan 8.230 nan 0.000 0.432 34 M N -0.536 119.063 119.600 -0.002 0.000 2.073 34 M HA -0.228 4.252 4.480 0.000 0.000 0.258 34 M C 2.547 178.848 176.300 0.001 0.000 1.070 34 M CA 2.184 57.484 55.300 0.001 0.000 1.103 34 M CB -1.230 31.369 32.600 -0.001 0.000 1.321 34 M HN 0.347 nan 8.290 nan 0.000 0.405 35 A N 0.011 122.831 122.820 -0.001 0.000 2.125 35 A HA -0.130 4.190 4.320 0.000 0.000 0.219 35 A C 1.603 179.187 177.584 -0.000 0.000 1.156 35 A CA 1.449 53.485 52.037 -0.001 0.000 0.671 35 A CB -0.625 18.373 19.000 -0.002 0.000 0.794 35 A HN 0.516 nan 8.150 nan 0.000 0.459 36 N N -1.260 117.440 118.700 0.000 0.000 2.230 36 N HA 0.261 5.001 4.740 0.000 0.000 0.202 36 N C 0.935 176.446 175.510 0.002 0.000 1.119 36 N CA 0.939 53.990 53.050 0.001 0.000 0.851 36 N CB 0.747 39.233 38.487 -0.000 0.000 0.990 36 N HN 0.556 nan 8.380 nan 0.000 0.497 37 G N -0.450 108.352 108.800 0.003 0.000 2.159 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.227 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.227 37 G C 0.264 175.168 174.900 0.007 0.000 0.986 37 G CA -0.065 45.038 45.100 0.005 0.000 0.651 37 G HN 0.538 nan 8.290 nan 0.000 0.523 38 A N 0.306 123.130 122.820 0.007 0.000 2.548 38 A HA 0.448 4.769 4.320 0.000 0.000 0.247 38 A C 0.459 178.051 177.584 0.012 0.000 1.067 38 A CA 0.924 52.966 52.037 0.009 0.000 0.757 38 A CB 0.163 19.168 19.000 0.008 0.000 0.996 38 A HN 0.587 nan 8.150 nan 0.000 0.504 39 D N 2.102 122.511 120.400 0.016 0.000 2.401 39 D HA 0.187 4.827 4.640 0.000 0.000 0.254 39 D C 1.438 177.753 176.300 0.025 0.000 1.192 39 D CA 0.572 54.584 54.000 0.020 0.000 0.885 39 D CB 0.902 41.715 40.800 0.021 0.000 1.147 39 D HN 0.439 nan 8.370 nan 0.000 0.478 40 V N 2.024 121.953 119.914 0.024 0.000 2.515 40 V HA -0.069 4.051 4.120 0.000 0.000 0.250 40 V C 0.837 176.956 176.094 0.042 0.000 1.058 40 V CA 1.076 63.393 62.300 0.029 0.000 1.064 40 V CB -0.378 31.458 31.823 0.023 0.000 0.675 40 V HN 0.470 nan 8.190 nan 0.000 0.461 41 N N 1.886 120.611 118.700 0.042 0.000 2.558 41 N HA 0.503 5.243 4.740 0.000 0.000 0.281 41 N C 0.104 175.648 175.510 0.057 0.000 1.219 41 N CA 0.630 53.712 53.050 0.054 0.000 0.942 41 N CB 0.902 39.416 38.487 0.045 0.000 1.241 41 N HN 0.665 nan 8.380 nan 0.000 0.511 42 A N 0.834 123.688 122.820 0.058 0.000 2.276 42 A HA 0.337 4.657 4.320 0.000 0.000 0.300 42 A C 0.454 178.080 177.584 0.071 0.000 1.235 42 A CA -0.324 51.745 52.037 0.054 0.000 0.867 42 A CB 0.944 19.971 19.000 0.044 0.000 1.137 42 A HN 0.110 nan 8.150 nan 0.000 0.527 43 K N 1.431 121.868 120.400 0.061 0.000 2.095 43 K HA 0.407 4.727 4.320 0.000 0.000 0.252 43 K C -0.501 176.134 176.600 0.058 0.000 0.977 43 K CA -0.653 55.672 56.287 0.063 0.000 0.900 43 K CB 1.050 33.570 32.500 0.033 0.000 1.060 43 K HN 0.887 nan 8.250 nan 0.000 0.449 44 D N 0.044 120.489 120.400 0.076 0.000 2.589 44 D HA 0.028 4.669 4.640 0.000 0.000 0.268 44 D C 0.812 177.143 176.300 0.052 0.000 1.182 44 D CA -0.489 53.555 54.000 0.073 0.000 1.087 44 D CB 0.097 40.960 40.800 0.106 0.000 1.186 44 D HN 0.434 nan 8.370 nan 0.000 0.620 45 K N -0.789 119.646 120.400 0.057 0.000 2.209 45 K HA -0.141 4.179 4.320 0.000 0.000 0.204 45 K C -0.116 176.498 176.600 0.023 0.000 1.048 45 K CA 1.352 57.662 56.287 0.037 0.000 0.940 45 K CB -0.255 32.270 32.500 0.043 0.000 0.729 45 K HN 0.237 nan 8.250 nan 0.000 0.451 46 D N 0.064 120.490 120.400 0.044 0.000 2.395 46 D HA 0.125 4.765 4.640 0.000 0.000 0.213 46 D C 0.732 176.901 176.300 -0.219 0.000 1.110 46 D CA 0.675 54.649 54.000 -0.044 0.000 0.835 46 D CB 0.900 41.735 40.800 0.059 0.000 0.965 46 D HN 0.509 nan 8.370 nan 0.000 0.505 47 G N 0.750 109.474 108.800 -0.126 0.000 2.159 47 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 47 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 47 G C 0.114 174.878 174.900 -0.226 0.000 0.977 47 G CA -0.234 44.764 45.100 -0.169 0.000 0.652 47 G HN 0.370 nan 8.290 nan 0.000 0.531 48 Y N 1.834 122.071 120.300 -0.106 0.000 2.497 48 Y HA 0.406 4.956 4.550 0.001 0.000 0.334 48 Y C 1.561 177.472 175.900 0.018 0.000 1.199 48 Y CA 0.806 58.840 58.100 -0.111 0.000 1.425 48 Y CB 0.884 39.326 38.460 -0.031 0.000 1.291 48 Y HN 0.308 nan 8.280 nan 0.000 0.562 49 T N 0.250 115.017 114.554 0.356 0.000 2.950 49 T HA 0.325 4.675 4.350 0.000 0.000 0.288 49 T C -2.217 172.634 174.700 0.252 0.000 1.035 49 T CA -2.491 59.789 62.100 0.301 0.000 1.028 49 T CB 1.937 71.008 68.868 0.339 0.000 1.109 49 T HN 0.225 nan 8.240 nan 0.000 0.514 50 P HA -0.080 nan 4.420 nan 0.000 0.216 50 P C 1.653 179.012 177.300 0.097 0.000 1.150 50 P CA 0.401 63.560 63.100 0.098 0.000 0.843 50 P CB -0.027 31.710 31.700 0.062 0.000 0.787 51 L N -1.093 120.182 121.223 0.087 0.000 2.017 51 L HA -0.200 4.140 4.340 0.000 0.000 0.208 51 L C 2.238 179.133 176.870 0.042 0.000 1.073 51 L CA 2.056 56.914 54.840 0.030 0.000 0.745 51 L CB -1.517 40.524 42.059 -0.030 0.000 0.894 51 L HN 0.022 nan 8.230 nan 0.000 0.432 52 H N -1.092 118.049 119.070 0.119 0.000 2.319 52 H HA -0.196 4.360 4.556 0.000 0.000 0.297 52 H C 2.149 177.546 175.328 0.114 0.000 1.097 52 H CA 2.443 58.594 56.048 0.170 0.000 1.285 52 H CB -0.230 29.720 29.762 0.314 0.000 1.368 52 H HN 0.301 nan 8.280 nan 0.000 0.495 53 L N -0.516 120.825 121.223 0.196 0.000 2.005 53 L HA -0.126 4.214 4.340 0.000 0.000 0.207 53 L C 2.828 179.730 176.870 0.053 0.000 1.072 53 L CA 0.899 55.764 54.840 0.041 0.000 0.744 53 L CB -0.578 41.480 42.059 -0.001 0.000 0.895 53 L HN 0.323 nan 8.230 nan 0.000 0.433 54 A N 0.164 123.034 122.820 0.084 0.000 1.940 54 A HA -0.180 4.140 4.320 0.000 0.000 0.219 54 A C 2.498 180.073 177.584 -0.015 0.000 1.176 54 A CA 1.863 53.966 52.037 0.111 0.000 0.631 54 A CB -0.718 18.337 19.000 0.092 0.000 0.814 54 A HN 0.416 nan 8.150 nan 0.000 0.446 55 A N -0.761 122.054 122.820 -0.008 0.000 1.968 55 A HA -0.091 4.229 4.320 0.000 0.000 0.217 55 A C 2.244 179.815 177.584 -0.023 0.000 1.169 55 A CA 1.483 53.499 52.037 -0.035 0.000 0.638 55 A CB -0.410 18.594 19.000 0.007 0.000 0.812 55 A HN 0.528 nan 8.150 nan 0.000 0.446 56 R N -0.428 120.079 120.500 0.012 0.000 2.119 56 R HA -0.050 4.290 4.340 0.000 0.000 0.222 56 R C 0.917 177.213 176.300 -0.007 0.000 1.088 56 R CA 1.188 57.312 56.100 0.040 0.000 0.984 56 R CB -0.003 30.311 30.300 0.023 0.000 0.884 56 R HN 0.373 nan 8.270 nan 0.000 0.447 57 E N -0.515 119.588 120.200 -0.161 0.000 2.479 57 E HA 0.068 4.418 4.350 0.000 0.000 0.193 57 E C 0.559 176.700 176.600 -0.765 0.000 1.049 57 E CA 0.648 56.846 56.400 -0.337 0.000 0.870 57 E CB 0.750 30.286 29.700 -0.273 0.000 0.944 57 E HN 0.558 nan 8.360 nan 0.000 0.492 58 G N 2.574 110.837 108.800 -0.894 0.000 2.246 58 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 58 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 58 G C -0.179 174.302 174.900 -0.699 0.000 1.055 58 G CA -0.081 44.235 45.100 -1.307 0.000 0.851 58 G HN 0.326 nan 8.290 nan 0.000 0.500 59 H N -0.192 118.728 119.070 -0.250 0.000 2.788 59 H HA 0.303 4.859 4.556 -0.000 0.000 0.254 59 H C 1.559 176.820 175.328 -0.113 0.000 1.541 59 H CA -0.227 55.736 56.048 -0.141 0.000 1.295 59 H CB 0.822 30.527 29.762 -0.095 0.000 1.592 59 H HN 0.267 nan 8.280 nan 0.000 0.545 60 L N 2.303 123.507 121.223 -0.031 0.000 1.989 60 L HA -0.183 4.157 4.340 0.000 0.000 0.211 60 L C 2.334 179.203 176.870 -0.000 0.000 1.071 60 L CA 1.927 56.750 54.840 -0.028 0.000 0.749 60 L CB -0.258 41.783 42.059 -0.030 0.000 0.890 60 L HN 0.510 nan 8.230 nan 0.000 0.431 61 E N -0.692 119.514 120.200 0.010 0.000 2.160 61 E HA -0.240 4.111 4.350 0.000 0.000 0.195 61 E C 2.188 178.790 176.600 0.003 0.000 0.991 61 E CA 1.528 57.931 56.400 0.005 0.000 0.810 61 E CB -0.162 29.539 29.700 0.002 0.000 0.742 61 E HN 0.662 nan 8.360 nan 0.000 0.466 62 I N -0.174 120.404 120.570 0.014 0.000 2.333 62 I HA -0.203 3.967 4.170 0.000 0.000 0.246 62 I C 2.249 178.372 176.117 0.010 0.000 1.106 62 I CA 0.323 61.627 61.300 0.007 0.000 1.411 62 I CB -0.101 37.903 38.000 0.008 0.000 1.082 62 I HN 0.051 nan 8.210 nan 0.000 0.420 63 V N 1.380 121.302 119.914 0.014 0.000 2.252 63 V HA -0.333 3.787 4.120 0.000 0.000 0.249 63 V C 2.360 178.454 176.094 -0.001 0.000 1.056 63 V CA 2.223 64.524 62.300 0.003 0.000 1.022 63 V CB -0.728 31.089 31.823 -0.009 0.000 0.641 63 V HN 0.478 nan 8.190 nan 0.000 0.445 64 E N -0.420 119.779 120.200 -0.002 0.000 2.106 64 E HA -0.156 4.194 4.350 0.000 0.000 0.192 64 E C 2.212 178.811 176.600 -0.001 0.000 0.984 64 E CA 1.279 57.678 56.400 -0.002 0.000 0.806 64 E CB -0.271 29.428 29.700 -0.002 0.000 0.750 64 E HN 0.455 nan 8.360 nan 0.000 0.458 65 V N 1.676 121.589 119.914 -0.001 0.000 2.332 65 V HA -0.268 3.852 4.120 0.000 0.000 0.248 65 V C 2.244 178.338 176.094 0.001 0.000 1.055 65 V CA 1.574 63.873 62.300 -0.002 0.000 1.038 65 V CB -0.412 31.408 31.823 -0.005 0.000 0.651 65 V HN 0.273 nan 8.190 nan 0.000 0.450 66 L N -1.143 120.081 121.223 0.003 0.000 2.109 66 L HA -0.120 4.220 4.340 0.000 0.000 0.207 66 L C 2.360 179.232 176.870 0.004 0.000 1.086 66 L CA 1.238 56.081 54.840 0.006 0.000 0.760 66 L CB -0.481 41.584 42.059 0.010 0.000 0.910 66 L HN 0.285 nan 8.230 nan 0.000 0.437 67 L N -0.202 121.022 121.223 0.001 0.000 2.093 67 L HA -0.192 4.148 4.340 0.000 0.000 0.208 67 L C 2.535 179.406 176.870 0.002 0.000 1.085 67 L CA 1.327 56.167 54.840 0.000 0.000 0.755 67 L CB -0.389 41.668 42.059 -0.002 0.000 0.904 67 L HN 0.212 nan 8.230 nan 0.000 0.435 68 K N -0.095 120.306 120.400 0.002 0.000 2.365 68 K HA -0.034 4.287 4.320 0.000 0.000 0.199 68 K C 1.845 178.447 176.600 0.003 0.000 1.045 68 K CA 1.007 57.295 56.287 0.002 0.000 0.962 68 K CB -0.039 32.461 32.500 0.001 0.000 0.759 68 K HN 0.257 nan 8.250 nan 0.000 0.469 69 A N 0.465 123.288 122.820 0.004 0.000 2.218 69 A HA 0.223 4.543 4.320 0.000 0.000 0.209 69 A C 1.214 178.802 177.584 0.007 0.000 1.168 69 A CA 0.724 52.764 52.037 0.005 0.000 0.804 69 A CB 0.038 19.041 19.000 0.006 0.000 0.834 69 A HN 0.354 nan 8.150 nan 0.000 0.482 70 G N -1.639 107.165 108.800 0.007 0.000 2.141 70 G HA2 0.185 4.145 3.960 0.000 0.000 0.195 70 G HA3 0.185 4.145 3.960 0.000 0.000 0.195 70 G C 0.275 175.182 174.900 0.012 0.000 1.012 70 G CA 0.087 45.193 45.100 0.009 0.000 0.696 70 G HN 1.463 nan 8.290 nan 0.000 0.508 71 A N 0.069 122.895 122.820 0.011 0.000 2.477 71 A HA 0.506 4.826 4.320 0.000 0.000 0.246 71 A C 0.509 178.100 177.584 0.011 0.000 1.078 71 A CA 0.385 52.430 52.037 0.015 0.000 0.770 71 A CB 0.418 19.425 19.000 0.013 0.000 1.011 71 A HN 0.430 nan 8.150 nan 0.000 0.494 72 D N 2.541 122.952 120.400 0.019 0.000 2.342 72 D HA 0.051 4.692 4.640 0.000 0.000 0.260 72 D C 1.093 177.391 176.300 -0.003 0.000 1.278 72 D CA 0.231 54.242 54.000 0.018 0.000 0.910 72 D CB 1.015 41.837 40.800 0.036 0.000 1.079 72 D HN 0.218 nan 8.370 nan 0.000 0.496 73 V N 4.653 124.563 119.914 -0.008 0.000 2.626 73 V HA -0.125 3.996 4.120 0.000 0.000 0.252 73 V C 0.910 176.989 176.094 -0.025 0.000 1.067 73 V CA 1.330 63.614 62.300 -0.026 0.000 1.081 73 V CB -0.216 31.600 31.823 -0.011 0.000 0.686 73 V HN 0.478 nan 8.190 nan 0.000 0.468 74 N N 1.096 119.802 118.700 0.009 0.000 2.376 74 N HA 0.342 5.083 4.740 0.000 0.000 0.249 74 N C 0.170 175.724 175.510 0.073 0.000 1.140 74 N CA 0.600 53.675 53.050 0.042 0.000 0.870 74 N CB 0.547 39.062 38.487 0.046 0.000 1.124 74 N HN 0.541 nan 8.380 nan 0.000 0.505 75 A N 0.814 123.679 122.820 0.074 0.000 2.425 75 A HA 0.265 4.585 4.320 0.000 0.000 0.242 75 A C 0.373 178.161 177.584 0.341 0.000 1.077 75 A CA 0.261 52.416 52.037 0.197 0.000 0.781 75 A CB 0.605 19.764 19.000 0.264 0.000 1.020 75 A HN 0.145 nan 8.150 nan 0.000 0.494 76 K N 1.341 121.872 120.400 0.218 0.000 2.471 76 K HA 0.317 4.637 4.320 0.000 0.000 0.252 76 K C -1.150 175.409 176.600 -0.068 0.000 0.938 76 K CA -0.714 55.635 56.287 0.104 0.000 0.796 76 K CB 1.624 34.146 32.500 0.036 0.000 1.161 76 K HN 0.881 nan 8.250 nan 0.000 0.425 77 D N 1.201 121.453 120.400 -0.247 0.000 2.398 77 D HA -0.037 4.604 4.640 0.000 0.000 0.264 77 D C 0.606 176.775 176.300 -0.217 0.000 1.263 77 D CA -0.394 53.403 54.000 -0.340 0.000 1.037 77 D CB 0.512 40.937 40.800 -0.624 0.000 1.101 77 D HN 0.443 nan 8.370 nan 0.000 0.551 78 K N -1.352 118.921 120.400 -0.212 0.000 2.569 78 K HA 0.037 4.357 4.320 0.000 0.000 0.193 78 K C -0.317 176.196 176.600 -0.145 0.000 1.026 78 K CA 0.345 56.545 56.287 -0.145 0.000 1.093 78 K CB -0.004 32.429 32.500 -0.111 0.000 0.849 78 K HN 0.141 nan 8.250 nan 0.000 0.509 79 D N 0.014 120.306 120.400 -0.180 0.000 2.469 79 D HA 0.120 4.760 4.640 0.000 0.000 0.213 79 D C 0.926 177.005 176.300 -0.368 0.000 1.135 79 D CA 0.691 54.567 54.000 -0.207 0.000 0.834 79 D CB 1.142 41.890 40.800 -0.087 0.000 1.009 79 D HN 0.394 nan 8.370 nan 0.000 0.507 80 G N 0.315 108.942 108.800 -0.289 0.000 2.176 80 G HA2 -0.299 3.662 3.960 0.000 0.000 0.253 80 G HA3 -0.299 3.662 3.960 0.000 0.000 0.253 80 G C -0.080 174.611 174.900 -0.348 0.000 0.979 80 G CA -0.285 44.636 45.100 -0.299 0.000 0.641 80 G HN 0.245 nan 8.290 nan 0.000 0.530 81 Y N 2.224 122.395 120.300 -0.217 0.000 2.425 81 Y HA 0.475 5.026 4.550 0.001 0.000 0.331 81 Y C 1.470 177.440 175.900 0.116 0.000 1.157 81 Y CA 0.374 58.347 58.100 -0.212 0.000 1.372 81 Y CB 0.914 39.327 38.460 -0.079 0.000 1.253 81 Y HN 0.318 nan 8.280 nan 0.000 0.536 82 T N 0.537 115.374 114.554 0.471 0.000 2.944 82 T HA 0.342 4.692 4.350 0.000 0.000 0.284 82 T C -2.095 172.805 174.700 0.334 0.000 1.010 82 T CA -2.472 59.908 62.100 0.466 0.000 1.025 82 T CB 1.889 70.969 68.868 0.354 0.000 1.079 82 T HN 0.240 nan 8.240 nan 0.000 0.516 83 P HA -0.068 nan 4.420 nan 0.000 0.217 83 P C 1.524 178.867 177.300 0.071 0.000 1.148 83 P CA 0.365 63.421 63.100 -0.073 0.000 0.828 83 P CB -0.024 31.544 31.700 -0.220 0.000 0.783 84 L N -1.658 119.617 121.223 0.088 0.000 2.141 84 L HA -0.141 4.199 4.340 0.000 0.000 0.209 84 L C 2.135 179.043 176.870 0.064 0.000 1.094 84 L CA 1.950 56.821 54.840 0.052 0.000 0.763 84 L CB -1.223 40.843 42.059 0.013 0.000 0.908 84 L HN 0.010 nan 8.230 nan 0.000 0.437 85 H N -0.991 118.165 119.070 0.144 0.000 2.270 85 H HA -0.115 4.441 4.556 0.000 0.000 0.299 85 H C 2.158 177.529 175.328 0.072 0.000 1.077 85 H CA 2.423 58.580 56.048 0.181 0.000 1.294 85 H CB -0.258 29.741 29.762 0.393 0.000 1.371 85 H HN 0.246 nan 8.280 nan 0.000 0.491 86 L N -0.272 121.061 121.223 0.183 0.000 2.046 86 L HA -0.185 4.156 4.340 0.000 0.000 0.208 86 L C 2.754 179.656 176.870 0.053 0.000 1.077 86 L CA 0.935 55.811 54.840 0.060 0.000 0.747 86 L CB -0.596 41.524 42.059 0.102 0.000 0.896 86 L HN 0.339 nan 8.230 nan 0.000 0.432 87 A N 0.241 123.106 122.820 0.074 0.000 1.877 87 A HA -0.161 4.159 4.320 0.000 0.000 0.216 87 A C 2.546 180.107 177.584 -0.039 0.000 1.186 87 A CA 1.820 53.895 52.037 0.064 0.000 0.620 87 A CB -0.742 18.291 19.000 0.056 0.000 0.822 87 A HN 0.393 nan 8.150 nan 0.000 0.443 88 A N -0.725 122.078 122.820 -0.028 0.000 1.969 88 A HA -0.115 4.205 4.320 0.000 0.000 0.218 88 A C 2.251 179.796 177.584 -0.065 0.000 1.169 88 A CA 1.594 53.596 52.037 -0.057 0.000 0.635 88 A CB -0.438 18.553 19.000 -0.016 0.000 0.810 88 A HN 0.547 nan 8.150 nan 0.000 0.445 89 R N -0.414 120.074 120.500 -0.020 0.000 2.062 89 R HA -0.087 4.254 4.340 0.000 0.000 0.229 89 R C 1.512 177.790 176.300 -0.037 0.000 1.128 89 R CA 1.412 57.519 56.100 0.013 0.000 0.960 89 R CB -0.119 30.176 30.300 -0.007 0.000 0.855 89 R HN 0.405 nan 8.270 nan 0.000 0.432 90 E N -0.511 119.598 120.200 -0.152 0.000 2.427 90 E HA 0.022 4.372 4.350 0.000 0.000 0.196 90 E C 0.563 176.771 176.600 -0.653 0.000 1.028 90 E CA 0.856 57.096 56.400 -0.267 0.000 0.864 90 E CB 0.296 29.879 29.700 -0.195 0.000 0.813 90 E HN 0.592 nan 8.360 nan 0.000 0.514 91 G N 2.489 110.763 108.800 -0.877 0.000 2.401 91 G HA2 -0.207 3.753 3.960 0.000 0.000 0.283 91 G HA3 -0.207 3.753 3.960 0.000 0.000 0.283 91 G C -0.430 174.038 174.900 -0.721 0.000 1.117 91 G CA -0.229 44.144 45.100 -1.211 0.000 1.051 91 G HN 0.277 nan 8.290 nan 0.000 0.510 92 H N 0.388 119.313 119.070 -0.242 0.000 2.439 92 H HA 0.273 4.829 4.556 -0.000 0.000 0.239 92 H C 1.606 176.871 175.328 -0.104 0.000 1.432 92 H CA -0.289 55.674 56.048 -0.141 0.000 1.373 92 H CB 0.872 30.565 29.762 -0.116 0.000 1.463 92 H HN 0.331 nan 8.280 nan 0.000 0.530 93 L N 1.881 123.097 121.223 -0.012 0.000 1.991 93 L HA -0.268 4.072 4.340 0.000 0.000 0.221 93 L C 2.070 178.946 176.870 0.010 0.000 1.079 93 L CA 1.940 56.774 54.840 -0.009 0.000 0.778 93 L CB 0.086 42.142 42.059 -0.006 0.000 0.893 93 L HN 0.386 nan 8.230 nan 0.000 0.437 94 E N -0.210 120.001 120.200 0.020 0.000 2.118 94 E HA -0.235 4.116 4.350 0.000 0.000 0.195 94 E C 2.335 178.938 176.600 0.006 0.000 0.992 94 E CA 1.975 58.381 56.400 0.011 0.000 0.804 94 E CB -0.417 29.288 29.700 0.008 0.000 0.741 94 E HN 0.664 nan 8.360 nan 0.000 0.458 95 I N 0.591 121.168 120.570 0.012 0.000 2.353 95 I HA -0.187 3.983 4.170 0.000 0.000 0.248 95 I C 2.400 178.520 176.117 0.005 0.000 1.119 95 I CA 0.491 61.791 61.300 0.000 0.000 1.417 95 I CB -0.243 37.750 38.000 -0.011 0.000 1.078 95 I HN -0.074 nan 8.210 nan 0.000 0.421 96 V N 1.110 121.030 119.914 0.010 0.000 2.295 96 V HA -0.272 3.848 4.120 0.000 0.000 0.246 96 V C 2.364 178.458 176.094 -0.001 0.000 1.049 96 V CA 1.936 64.236 62.300 0.001 0.000 1.024 96 V CB -0.678 31.141 31.823 -0.008 0.000 0.648 96 V HN 0.445 nan 8.190 nan 0.000 0.447 97 E N -0.179 120.021 120.200 0.000 0.000 2.077 97 E HA -0.172 4.179 4.350 0.000 0.000 0.193 97 E C 2.261 178.861 176.600 -0.000 0.000 0.989 97 E CA 1.456 57.856 56.400 0.000 0.000 0.800 97 E CB -0.244 29.456 29.700 0.001 0.000 0.746 97 E HN 0.453 nan 8.360 nan 0.000 0.452 98 V N 1.620 121.534 119.914 -0.001 0.000 2.343 98 V HA -0.247 3.873 4.120 0.000 0.000 0.247 98 V C 2.307 178.399 176.094 -0.003 0.000 1.051 98 V CA 1.443 63.741 62.300 -0.002 0.000 1.036 98 V CB -0.408 31.412 31.823 -0.004 0.000 0.654 98 V HN 0.263 nan 8.190 nan 0.000 0.451 99 L N -0.902 120.318 121.223 -0.004 0.000 2.046 99 L HA -0.168 4.172 4.340 0.000 0.000 0.208 99 L C 2.389 179.258 176.870 -0.002 0.000 1.077 99 L CA 1.456 56.293 54.840 -0.005 0.000 0.747 99 L CB -0.482 41.574 42.059 -0.006 0.000 0.896 99 L HN 0.301 nan 8.230 nan 0.000 0.432 100 L N -0.213 121.009 121.223 -0.001 0.000 2.141 100 L HA -0.193 4.147 4.340 0.000 0.000 0.209 100 L C 2.495 179.366 176.870 0.002 0.000 1.094 100 L CA 1.153 55.994 54.840 0.001 0.000 0.763 100 L CB -0.289 41.770 42.059 0.000 0.000 0.908 100 L HN 0.222 nan 8.230 nan 0.000 0.437 101 K N 0.002 120.403 120.400 0.001 0.000 2.486 101 K HA 0.001 4.321 4.320 0.000 0.000 0.194 101 K C 1.730 178.332 176.600 0.002 0.000 1.033 101 K CA 0.674 56.962 56.287 0.002 0.000 1.004 101 K CB 0.197 32.698 32.500 0.001 0.000 0.798 101 K HN 0.242 nan 8.250 nan 0.000 0.495 102 A N -0.197 122.623 122.820 0.001 0.000 2.147 102 A HA 0.256 4.577 4.320 0.000 0.000 0.211 102 A C 1.163 178.749 177.584 0.003 0.000 1.160 102 A CA 0.693 52.731 52.037 0.001 0.000 0.781 102 A CB 0.168 19.168 19.000 -0.001 0.000 0.842 102 A HN 0.390 nan 8.150 nan 0.000 0.475 103 G N -1.843 106.959 108.800 0.005 0.000 2.147 103 G HA2 0.248 4.209 3.960 0.000 0.000 0.128 103 G HA3 0.248 4.209 3.960 0.000 0.000 0.128 103 G C 0.215 175.122 174.900 0.010 0.000 1.026 103 G CA -0.057 45.047 45.100 0.008 0.000 0.693 103 G HN 1.355 nan 8.290 nan 0.000 0.499 104 A N 0.673 123.498 122.820 0.009 0.000 2.491 104 A HA 0.468 4.789 4.320 0.000 0.000 0.261 104 A C 0.613 178.208 177.584 0.019 0.000 1.101 104 A CA 0.468 52.514 52.037 0.014 0.000 0.772 104 A CB 0.282 19.287 19.000 0.008 0.000 1.043 104 A HN 0.441 nan 8.150 nan 0.000 0.501 105 D N 3.147 123.566 120.400 0.030 0.000 2.383 105 D HA -0.053 4.588 4.640 0.000 0.000 0.275 105 D C 1.190 177.508 176.300 0.029 0.000 1.344 105 D CA 0.427 54.447 54.000 0.035 0.000 0.984 105 D CB 0.697 41.528 40.800 0.050 0.000 1.104 105 D HN 0.266 nan 8.370 nan 0.000 0.524 106 V N 4.657 124.582 119.914 0.019 0.000 2.594 106 V HA -0.184 3.936 4.120 0.000 0.000 0.253 106 V C 1.003 177.105 176.094 0.013 0.000 1.069 106 V CA 1.463 63.768 62.300 0.008 0.000 1.082 106 V CB -0.206 31.622 31.823 0.009 0.000 0.680 106 V HN 0.484 nan 8.190 nan 0.000 0.469 107 N N 0.766 119.487 118.700 0.035 0.000 2.380 107 N HA 0.352 5.093 4.740 0.000 0.000 0.255 107 N C 0.032 175.593 175.510 0.085 0.000 1.158 107 N CA 0.557 53.643 53.050 0.059 0.000 0.878 107 N CB 0.593 39.115 38.487 0.058 0.000 1.138 107 N HN 0.499 nan 8.380 nan 0.000 0.509 108 A N 0.890 123.769 122.820 0.098 0.000 2.462 108 A HA 0.274 4.594 4.320 0.000 0.000 0.243 108 A C 0.318 178.088 177.584 0.310 0.000 1.076 108 A CA 0.215 52.362 52.037 0.184 0.000 0.773 108 A CB 0.467 19.607 19.000 0.234 0.000 1.010 108 A HN 0.178 nan 8.150 nan 0.000 0.493 109 K N 1.719 122.244 120.400 0.208 0.000 2.318 109 K HA 0.425 4.746 4.320 0.000 0.000 0.249 109 K C -0.871 175.704 176.600 -0.041 0.000 0.942 109 K CA -0.922 55.448 56.287 0.138 0.000 0.808 109 K CB 1.721 34.234 32.500 0.022 0.000 1.189 109 K HN 0.835 nan 8.250 nan 0.000 0.428 110 D N 1.242 121.523 120.400 -0.199 0.000 2.507 110 D HA 0.103 4.743 4.640 0.000 0.000 0.280 110 D C 0.599 176.721 176.300 -0.297 0.000 1.219 110 D CA -0.333 53.432 54.000 -0.391 0.000 1.085 110 D CB 0.480 40.819 40.800 -0.769 0.000 1.134 110 D HN 0.334 nan 8.370 nan 0.000 0.583 111 K N -0.707 119.504 120.400 -0.315 0.000 2.009 111 K HA -0.142 4.179 4.320 0.000 0.000 0.210 111 K C 1.271 177.702 176.600 -0.281 0.000 1.049 111 K CA 1.771 57.911 56.287 -0.245 0.000 0.929 111 K CB -0.251 32.125 32.500 -0.207 0.000 0.714 111 K HN 0.379 nan 8.250 nan 0.000 0.440 112 D N -0.879 119.324 120.400 -0.329 0.000 2.371 112 D HA -0.005 4.635 4.640 0.000 0.000 0.221 112 D C 1.030 176.918 176.300 -0.686 0.000 0.986 112 D CA 1.059 54.763 54.000 -0.494 0.000 0.899 112 D CB 0.275 40.802 40.800 -0.455 0.000 0.902 112 D HN 0.499 nan 8.370 nan 0.000 0.530 113 G N -0.212 108.291 108.800 -0.496 0.000 2.141 113 G HA2 -0.286 3.674 3.960 0.000 0.000 0.231 113 G HA3 -0.286 3.674 3.960 0.000 0.000 0.231 113 G C -0.083 174.556 174.900 -0.434 0.000 0.984 113 G CA -0.405 44.452 45.100 -0.406 0.000 0.660 113 G HN 0.367 nan 8.290 nan 0.000 0.525 114 Y N 1.856 122.038 120.300 -0.198 0.000 2.359 114 Y HA 0.444 4.994 4.550 0.001 0.000 0.330 114 Y C 1.545 177.541 175.900 0.161 0.000 1.143 114 Y CA 0.323 58.315 58.100 -0.180 0.000 1.318 114 Y CB 0.912 39.410 38.460 0.064 0.000 1.234 114 Y HN 0.276 nan 8.280 nan 0.000 0.522 115 T N -0.273 114.537 114.554 0.427 0.000 2.936 115 T HA 0.270 4.621 4.350 0.000 0.000 0.282 115 T C -2.139 172.673 174.700 0.186 0.000 1.003 115 T CA -2.500 59.820 62.100 0.367 0.000 1.005 115 T CB 1.696 70.769 68.868 0.341 0.000 1.097 115 T HN 0.253 nan 8.240 nan 0.000 0.532 116 P HA -0.048 nan 4.420 nan 0.000 0.220 116 P C 1.395 178.708 177.300 0.021 0.000 1.144 116 P CA 0.314 63.311 63.100 -0.172 0.000 0.800 116 P CB -0.011 31.559 31.700 -0.217 0.000 0.772 117 L N -1.673 119.592 121.223 0.068 0.000 2.131 117 L HA -0.089 4.252 4.340 0.000 0.000 0.206 117 L C 2.083 178.983 176.870 0.050 0.000 1.087 117 L CA 1.936 56.801 54.840 0.042 0.000 0.767 117 L CB -1.177 40.882 42.059 0.001 0.000 0.917 117 L HN -0.004 nan 8.230 nan 0.000 0.441 118 H N -1.010 118.133 119.070 0.122 0.000 2.353 118 H HA -0.078 4.478 4.556 0.000 0.000 0.300 118 H C 2.083 177.453 175.328 0.071 0.000 1.090 118 H CA 2.218 58.355 56.048 0.150 0.000 1.327 118 H CB -0.136 29.811 29.762 0.307 0.000 1.383 118 H HN 0.267 nan 8.280 nan 0.000 0.508 119 L N -0.636 120.707 121.223 0.200 0.000 2.131 119 L HA 0.007 4.347 4.340 0.000 0.000 0.206 119 L C 2.679 179.606 176.870 0.095 0.000 1.087 119 L CA 0.778 55.681 54.840 0.105 0.000 0.767 119 L CB -0.512 41.636 42.059 0.148 0.000 0.917 119 L HN 0.286 nan 8.230 nan 0.000 0.441 120 A N 0.401 123.281 122.820 0.101 0.000 1.969 120 A HA -0.065 4.255 4.320 0.000 0.000 0.218 120 A C 2.514 180.148 177.584 0.083 0.000 1.169 120 A CA 1.638 53.746 52.037 0.118 0.000 0.635 120 A CB -0.482 18.565 19.000 0.078 0.000 0.810 120 A HN 0.382 nan 8.150 nan 0.000 0.445 121 A N -0.544 122.304 122.820 0.047 0.000 1.930 121 A HA -0.039 4.281 4.320 0.000 0.000 0.215 121 A C 2.236 179.814 177.584 -0.010 0.000 1.176 121 A CA 1.338 53.386 52.037 0.017 0.000 0.632 121 A CB -0.420 18.587 19.000 0.012 0.000 0.819 121 A HN 0.503 nan 8.150 nan 0.000 0.445 122 R N -0.268 120.230 120.500 -0.002 0.000 2.092 122 R HA -0.097 4.243 4.340 0.000 0.000 0.231 122 R C 1.236 177.499 176.300 -0.061 0.000 1.119 122 R CA 1.437 57.518 56.100 -0.031 0.000 0.970 122 R CB -0.091 30.188 30.300 -0.035 0.000 0.864 122 R HN 0.380 nan 8.270 nan 0.000 0.440 123 E N -0.616 119.551 120.200 -0.055 0.000 2.481 123 E HA 0.022 4.373 4.350 0.000 0.000 0.195 123 E C 0.800 177.192 176.600 -0.347 0.000 1.047 123 E CA 0.820 57.135 56.400 -0.142 0.000 0.867 123 E CB 0.424 30.122 29.700 -0.004 0.000 0.858 123 E HN 0.613 nan 8.360 nan 0.000 0.513 124 G N 2.251 110.913 108.800 -0.230 0.000 2.182 124 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 124 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 124 G C -0.182 174.550 174.900 -0.279 0.000 1.042 124 G CA -0.129 44.837 45.100 -0.223 0.000 0.775 124 G HN 0.317 nan 8.290 nan 0.000 0.501 125 H N 0.020 119.073 119.070 -0.029 0.000 2.908 125 H HA 0.302 4.858 4.556 0.000 0.000 0.269 125 H C 1.423 176.740 175.328 -0.019 0.000 1.303 125 H CA -0.255 55.775 56.048 -0.031 0.000 1.341 125 H CB 1.307 31.043 29.762 -0.043 0.000 1.519 125 H HN 0.207 nan 8.280 nan 0.000 0.505 126 L N 3.111 124.374 121.223 0.068 0.000 2.017 126 L HA -0.146 4.195 4.340 0.000 0.000 0.208 126 L C 2.005 178.903 176.870 0.046 0.000 1.073 126 L CA 1.676 56.542 54.840 0.043 0.000 0.745 126 L CB -0.170 41.903 42.059 0.023 0.000 0.894 126 L HN 0.464 nan 8.230 nan 0.000 0.432 127 E N 0.001 120.231 120.200 0.049 0.000 2.070 127 E HA -0.263 4.087 4.350 0.000 0.000 0.197 127 E C 2.339 178.955 176.600 0.027 0.000 1.004 127 E CA 2.046 58.465 56.400 0.032 0.000 0.805 127 E CB -0.500 29.217 29.700 0.027 0.000 0.744 127 E HN 0.596 nan 8.360 nan 0.000 0.451 128 I N 0.901 121.491 120.570 0.034 0.000 2.315 128 I HA -0.199 3.971 4.170 0.000 0.000 0.248 128 I C 2.502 178.632 176.117 0.022 0.000 1.117 128 I CA 0.498 61.808 61.300 0.016 0.000 1.404 128 I CB -0.318 37.681 38.000 -0.002 0.000 1.071 128 I HN -0.084 nan 8.210 nan 0.000 0.419 129 V N 1.133 121.069 119.914 0.036 0.000 2.255 129 V HA -0.309 3.811 4.120 0.000 0.000 0.247 129 V C 2.371 178.475 176.094 0.018 0.000 1.051 129 V CA 2.125 64.442 62.300 0.029 0.000 1.018 129 V CB -0.688 31.156 31.823 0.034 0.000 0.641 129 V HN 0.444 nan 8.190 nan 0.000 0.445 130 E N -0.369 119.842 120.200 0.018 0.000 2.153 130 E HA -0.162 4.189 4.350 0.000 0.000 0.194 130 E C 2.200 178.804 176.600 0.008 0.000 0.988 130 E CA 1.287 57.694 56.400 0.011 0.000 0.811 130 E CB -0.202 29.504 29.700 0.011 0.000 0.746 130 E HN 0.447 nan 8.360 nan 0.000 0.466 131 V N 1.306 121.225 119.914 0.008 0.000 2.343 131 V HA -0.262 3.858 4.120 0.000 0.000 0.247 131 V C 2.247 178.343 176.094 0.003 0.000 1.051 131 V CA 1.498 63.801 62.300 0.005 0.000 1.036 131 V CB -0.376 31.448 31.823 0.003 0.000 0.654 131 V HN 0.268 nan 8.190 nan 0.000 0.451 132 L N -0.821 120.404 121.223 0.004 0.000 2.017 132 L HA -0.174 4.166 4.340 0.000 0.000 0.208 132 L C 2.393 179.265 176.870 0.004 0.000 1.073 132 L CA 1.478 56.319 54.840 0.002 0.000 0.745 132 L CB -0.511 41.549 42.059 0.002 0.000 0.894 132 L HN 0.291 nan 8.230 nan 0.000 0.432 133 L N -0.554 120.671 121.223 0.004 0.000 2.083 133 L HA -0.204 4.136 4.340 0.000 0.000 0.209 133 L C 2.647 179.518 176.870 0.001 0.000 1.083 133 L CA 0.996 55.837 54.840 0.002 0.000 0.752 133 L CB -0.597 41.462 42.059 0.001 0.000 0.899 133 L HN 0.232 nan 8.230 nan 0.000 0.433 134 K N 0.380 120.781 120.400 0.002 0.000 2.211 134 K HA -0.051 4.270 4.320 0.000 0.000 0.203 134 K C 1.858 178.460 176.600 0.002 0.000 1.050 134 K CA 1.271 57.559 56.287 0.002 0.000 0.945 134 K CB -0.195 32.306 32.500 0.002 0.000 0.732 134 K HN 0.265 nan 8.250 nan 0.000 0.451 135 A N 0.080 122.901 122.820 0.003 0.000 2.251 135 A HA 0.288 4.609 4.320 0.000 0.000 0.209 135 A C 0.994 178.581 177.584 0.005 0.000 1.187 135 A CA 0.757 52.796 52.037 0.004 0.000 0.823 135 A CB -0.111 18.891 19.000 0.003 0.000 0.846 135 A HN 0.318 nan 8.150 nan 0.000 0.486 136 G N -1.396 107.407 108.800 0.005 0.000 2.203 136 G HA2 0.174 4.134 3.960 0.000 0.000 0.231 136 G HA3 0.174 4.134 3.960 0.000 0.000 0.231 136 G C 0.203 175.109 174.900 0.010 0.000 1.058 136 G CA 0.134 45.238 45.100 0.007 0.000 0.781 136 G HN 1.501 nan 8.290 nan 0.000 0.496 137 A N 0.007 122.833 122.820 0.010 0.000 2.363 137 A HA 0.574 4.894 4.320 0.000 0.000 0.270 137 A C 0.395 177.988 177.584 0.015 0.000 1.121 137 A CA 0.214 52.260 52.037 0.015 0.000 0.800 137 A CB 0.586 19.593 19.000 0.011 0.000 1.052 137 A HN 0.505 nan 8.150 nan 0.000 0.493 138 D N 2.112 122.529 120.400 0.028 0.000 2.343 138 D HA 0.190 4.830 4.640 0.000 0.000 0.255 138 D C 1.331 177.642 176.300 0.017 0.000 1.187 138 D CA 0.342 54.359 54.000 0.028 0.000 0.875 138 D CB 1.104 41.932 40.800 0.046 0.000 1.136 138 D HN 0.358 nan 8.370 nan 0.000 0.469 139 V N 2.207 122.122 119.914 0.003 0.000 2.719 139 V HA -0.035 4.085 4.120 0.000 0.000 0.252 139 V C 1.391 177.487 176.094 0.004 0.000 1.065 139 V CA 0.821 63.115 62.300 -0.010 0.000 1.086 139 V CB -0.415 31.395 31.823 -0.021 0.000 0.700 139 V HN 0.348 nan 8.190 nan 0.000 0.467 140 N N 1.760 120.473 118.700 0.021 0.000 2.494 140 N HA 0.216 4.956 4.740 0.000 0.000 0.182 140 N C 1.039 176.599 175.510 0.082 0.000 1.076 140 N CA 0.892 53.969 53.050 0.044 0.000 0.908 140 N CB -0.433 38.074 38.487 0.034 0.000 0.967 140 N HN 0.686 nan 8.380 nan 0.000 0.449 141 A N 1.190 124.069 122.820 0.098 0.000 2.591 141 A HA -0.079 4.241 4.320 0.000 0.000 0.244 141 A C 0.240 178.022 177.584 0.330 0.000 1.031 141 A CA 0.538 52.697 52.037 0.204 0.000 0.767 141 A CB -0.123 19.047 19.000 0.282 0.000 0.942 141 A HN 0.292 nan 8.150 nan 0.000 0.514 142 Q N 1.551 121.501 119.800 0.251 0.000 2.309 142 Q HA 0.427 4.767 4.340 0.000 0.000 0.264 142 Q C -0.635 175.399 176.000 0.056 0.000 1.008 142 Q CA -0.844 55.100 55.803 0.235 0.000 0.853 142 Q CB 1.705 30.515 28.738 0.121 0.000 1.314 142 Q HN 0.881 nan 8.270 nan 0.000 0.448 143 D N 0.244 120.635 120.400 -0.015 0.000 2.447 143 D HA -0.001 4.639 4.640 0.000 0.000 0.265 143 D C 0.627 176.773 176.300 -0.256 0.000 1.250 143 D CA -0.578 53.234 54.000 -0.313 0.000 1.046 143 D CB 0.570 41.128 40.800 -0.403 0.000 1.095 143 D HN 0.538 nan 8.370 nan 0.000 0.555 144 K N -0.829 119.287 120.400 -0.474 0.000 2.515 144 K HA -0.055 4.265 4.320 0.000 0.000 0.196 144 K C 0.623 176.908 176.600 -0.525 0.000 1.038 144 K CA 0.910 56.888 56.287 -0.514 0.000 0.967 144 K CB -0.462 31.637 32.500 -0.669 0.000 0.780 144 K HN 0.407 nan 8.250 nan 0.000 0.483 145 F N 0.278 120.174 119.950 -0.089 0.000 2.695 145 F HA 0.307 4.834 4.527 0.000 0.000 0.303 145 F C 1.445 177.248 175.800 0.004 0.000 1.091 145 F CA 0.170 58.155 58.000 -0.025 0.000 1.300 145 F CB 1.118 40.123 39.000 0.009 0.000 1.071 145 F HN 0.286 nan 8.300 nan 0.000 0.578 146 G N 0.171 109.046 108.800 0.125 0.000 2.175 146 G HA2 -0.233 3.728 3.960 0.000 0.000 0.244 146 G HA3 -0.233 3.728 3.960 0.000 0.000 0.244 146 G C 0.303 175.294 174.900 0.153 0.000 0.982 146 G CA -0.428 44.738 45.100 0.110 0.000 0.641 146 G HN 0.082 nan 8.290 nan 0.000 0.527 147 K N 1.870 122.398 120.400 0.213 0.000 2.218 147 K HA 0.500 4.820 4.320 0.000 0.000 0.276 147 K C 1.022 177.806 176.600 0.307 0.000 1.022 147 K CA 0.498 56.925 56.287 0.234 0.000 0.946 147 K CB 1.116 33.772 32.500 0.261 0.000 1.000 147 K HN 0.526 nan 8.250 nan 0.000 0.468 148 T N -0.834 113.859 114.554 0.230 0.000 2.912 148 T HA 0.284 4.634 4.350 0.000 0.000 0.280 148 T C -1.865 172.862 174.700 0.044 0.000 0.989 148 T CA -1.919 60.288 62.100 0.177 0.000 0.995 148 T CB 1.224 70.185 68.868 0.156 0.000 1.077 148 T HN 0.136 nan 8.240 nan 0.000 0.531 149 P HA -0.031 nan 4.420 nan 0.000 0.218 149 P C 1.153 178.463 177.300 0.017 0.000 1.148 149 P CA 0.574 63.545 63.100 -0.215 0.000 0.822 149 P CB -0.124 31.414 31.700 -0.270 0.000 0.784 150 F N 1.161 121.075 119.950 -0.060 0.000 2.146 150 F HA -0.141 4.387 4.527 0.000 0.000 0.298 150 F C 1.509 177.310 175.800 0.001 0.000 1.096 150 F CA 1.569 59.555 58.000 -0.023 0.000 1.275 150 F CB -0.790 38.201 39.000 -0.016 0.000 1.008 150 F HN -0.192 nan 8.300 nan 0.000 0.480 151 D N 0.736 121.068 120.400 -0.113 0.000 2.144 151 D HA -0.173 4.467 4.640 0.000 0.000 0.199 151 D C 2.400 178.606 176.300 -0.157 0.000 0.984 151 D CA 1.626 55.515 54.000 -0.185 0.000 0.834 151 D CB -0.521 40.283 40.800 0.008 0.000 0.955 151 D HN 0.347 nan 8.370 nan 0.000 0.465 152 L N 0.330 121.521 121.223 -0.054 0.000 2.156 152 L HA -0.040 4.301 4.340 0.000 0.000 0.208 152 L C 2.482 179.300 176.870 -0.086 0.000 1.095 152 L CA 0.785 55.607 54.840 -0.029 0.000 0.770 152 L CB -0.473 41.617 42.059 0.052 0.000 0.914 152 L HN -0.031 nan 8.230 nan 0.000 0.439 153 A N 1.550 124.296 122.820 -0.124 0.000 1.858 153 A HA -0.208 4.112 4.320 0.000 0.000 0.216 153 A C 2.163 179.651 177.584 -0.160 0.000 1.190 153 A CA 2.058 54.025 52.037 -0.117 0.000 0.617 153 A CB -0.629 18.327 19.000 -0.073 0.000 0.827 153 A HN 0.472 nan 8.150 nan 0.000 0.443 154 I N -1.618 118.784 120.570 -0.281 0.000 2.546 154 I HA -0.068 4.102 4.170 0.000 0.000 0.255 154 I C 1.640 177.665 176.117 -0.154 0.000 1.163 154 I CA 2.119 63.277 61.300 -0.236 0.000 1.457 154 I CB -0.642 37.150 38.000 -0.346 0.000 1.092 154 I HN 0.191 nan 8.210 nan 0.000 0.434 155 D N 1.196 121.510 120.400 -0.144 0.000 2.264 155 D HA -0.160 4.480 4.640 0.000 0.000 0.208 155 D C 1.600 177.854 176.300 -0.077 0.000 0.966 155 D CA 1.218 55.160 54.000 -0.096 0.000 0.864 155 D CB -0.268 40.484 40.800 -0.079 0.000 0.933 155 D HN 0.525 nan 8.370 nan 0.000 0.499 156 N N -1.081 117.572 118.700 -0.079 0.000 2.205 156 N HA 0.161 4.902 4.740 0.000 0.000 0.201 156 N C 0.771 176.241 175.510 -0.066 0.000 1.128 156 N CA 0.551 53.560 53.050 -0.068 0.000 0.867 156 N CB 1.267 39.713 38.487 -0.069 0.000 0.996 156 N HN 0.227 nan 8.380 nan 0.000 0.503 157 G N 1.897 110.656 108.800 -0.068 0.000 2.132 157 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 157 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 157 G C -0.447 174.420 174.900 -0.054 0.000 1.000 157 G CA -0.454 44.612 45.100 -0.057 0.000 0.693 157 G HN 0.248 nan 8.290 nan 0.000 0.515 158 N N 0.723 119.386 118.700 -0.061 0.000 2.801 158 N HA 0.419 5.159 4.740 0.000 0.000 0.235 158 N C 0.990 176.482 175.510 -0.030 0.000 1.069 158 N CA -0.222 52.799 53.050 -0.049 0.000 0.946 158 N CB 1.428 39.882 38.487 -0.055 0.000 1.212 158 N HN 0.335 nan 8.380 nan 0.000 0.509 159 E N 0.707 120.897 120.200 -0.017 0.000 2.046 159 E HA -0.056 4.294 4.350 0.000 0.000 0.190 159 E C 0.635 177.253 176.600 0.030 0.000 0.982 159 E CA 1.026 57.430 56.400 0.008 0.000 0.800 159 E CB 0.181 29.885 29.700 0.006 0.000 0.756 159 E HN 0.365 nan 8.360 nan 0.000 0.449 160 D N -0.310 120.100 120.400 0.016 0.000 2.378 160 D HA -0.055 4.585 4.640 0.000 0.000 0.222 160 D C 1.458 177.777 176.300 0.031 0.000 0.980 160 D CA 0.592 54.605 54.000 0.022 0.000 0.907 160 D CB 0.228 41.034 40.800 0.010 0.000 0.899 160 D HN 0.266 nan 8.370 nan 0.000 0.527 161 I N 0.067 120.658 120.570 0.034 0.000 3.172 161 I HA -0.010 4.160 4.170 0.000 0.000 0.278 161 I C 2.301 178.480 176.117 0.104 0.000 1.174 161 I CA 0.187 61.516 61.300 0.047 0.000 1.445 161 I CB 0.131 38.144 38.000 0.022 0.000 1.175 161 I HN -0.139 nan 8.210 nan 0.000 0.447 162 A N 0.641 123.538 122.820 0.128 0.000 1.930 162 A HA -0.225 4.095 4.320 0.000 0.000 0.217 162 A C 2.207 180.016 177.584 0.374 0.000 1.175 162 A CA 1.663 53.891 52.037 0.319 0.000 0.627 162 A CB -0.492 18.584 19.000 0.126 0.000 0.815 162 A HN 0.450 nan 8.150 nan 0.000 0.443 163 E N -0.081 120.232 120.200 0.188 0.000 2.051 163 E HA -0.152 4.198 4.350 0.000 0.000 0.192 163 E C 1.857 178.486 176.600 0.048 0.000 0.991 163 E CA 1.664 58.128 56.400 0.107 0.000 0.799 163 E CB -0.152 29.587 29.700 0.065 0.000 0.748 163 E HN 0.293 nan 8.360 nan 0.000 0.449 164 V N 1.265 121.208 119.914 0.049 0.000 2.295 164 V HA -0.258 3.863 4.120 0.000 0.000 0.246 164 V C 2.506 178.602 176.094 0.004 0.000 1.049 164 V CA 1.537 63.849 62.300 0.020 0.000 1.024 164 V CB -0.435 31.403 31.823 0.025 0.000 0.648 164 V HN 0.359 nan 8.190 nan 0.000 0.447 165 L N -0.402 120.846 121.223 0.043 0.000 2.191 165 L HA -0.242 4.099 4.340 0.000 0.000 0.212 165 L C 2.599 179.385 176.870 -0.140 0.000 1.103 165 L CA 1.669 56.520 54.840 0.019 0.000 0.769 165 L CB -0.360 41.794 42.059 0.159 0.000 0.908 165 L HN 0.436 nan 8.230 nan 0.000 0.438 166 Q N 0.024 119.674 119.800 -0.250 0.000 2.187 166 Q HA -0.179 4.161 4.340 0.000 0.000 0.199 166 Q C 2.087 177.947 176.000 -0.233 0.000 0.957 166 Q CA 1.113 56.639 55.803 -0.463 0.000 0.857 166 Q CB 0.229 28.655 28.738 -0.519 0.000 0.929 166 Q HN 0.413 nan 8.270 nan 0.000 0.453 167 K N -0.111 120.212 120.400 -0.129 0.000 2.057 167 K HA -0.055 4.266 4.320 0.000 0.000 0.206 167 K C 1.927 178.483 176.600 -0.073 0.000 1.050 167 K CA 1.121 57.358 56.287 -0.082 0.000 0.935 167 K CB -0.089 32.383 32.500 -0.047 0.000 0.715 167 K HN 0.162 nan 8.250 nan 0.000 0.439 168 A N 1.404 124.183 122.820 -0.068 0.000 2.168 168 A HA 0.145 4.465 4.320 0.000 0.000 0.215 168 A C 1.193 178.740 177.584 -0.062 0.000 1.152 168 A CA 0.716 52.723 52.037 -0.051 0.000 0.716 168 A CB -0.318 18.661 19.000 -0.035 0.000 0.794 168 A HN 0.317 nan 8.150 nan 0.000 0.465 169 A N 0.000 122.761 122.820 -0.099 0.000 2.254 169 A HA 0.000 4.320 4.320 0.000 0.000 0.244 169 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 169 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486