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 2bet_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.999 3.960 0.065 0.000 0.244 3 G C 0.000 174.936 174.900 0.060 0.000 0.946 3 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 4 M N 1.202 120.907 119.600 0.175 0.000 2.365 4 M HA 0.420 4.939 4.480 0.065 0.000 0.287 4 M C -0.222 176.112 176.300 0.056 0.000 1.154 4 M CA -0.801 54.570 55.300 0.119 0.000 0.941 4 M CB 3.176 35.845 32.600 0.114 0.000 1.704 4 M HN 0.475 nan 8.290 nan 0.000 0.479 5 R N 1.358 121.848 120.500 -0.017 0.000 2.389 5 R HA 0.499 4.878 4.340 0.065 0.000 0.295 5 R C -1.059 175.138 176.300 -0.171 0.000 1.075 5 R CA -0.187 55.832 56.100 -0.135 0.000 1.005 5 R CB 0.698 30.890 30.300 -0.181 0.000 0.987 5 R HN 0.375 nan 8.270 nan 0.000 0.452 6 V N 5.066 124.840 119.914 -0.233 0.000 2.443 6 V HA 0.220 4.379 4.120 0.065 0.000 0.293 6 V C -0.993 174.990 176.094 -0.186 0.000 1.021 6 V CA -0.925 61.300 62.300 -0.125 0.000 0.848 6 V CB 1.103 32.892 31.823 -0.055 0.000 0.998 6 V HN 0.607 nan 8.190 nan 0.000 0.424 7 Y N 5.254 125.585 120.300 0.052 0.000 2.365 7 Y HA 0.618 5.207 4.550 0.064 0.000 0.340 7 Y C -0.005 175.925 175.900 0.049 0.000 1.016 7 Y CA -0.427 57.703 58.100 0.050 0.000 1.196 7 Y CB 1.065 39.557 38.460 0.054 0.000 1.167 7 Y HN 0.461 nan 8.280 nan 0.000 0.509 8 L N 3.331 124.648 121.223 0.156 0.000 2.322 8 L HA 0.802 5.181 4.340 0.065 0.000 0.281 8 L C 0.408 177.335 176.870 0.096 0.000 1.014 8 L CA -0.330 54.567 54.840 0.095 0.000 0.815 8 L CB 1.904 43.986 42.059 0.037 0.000 1.247 8 L HN 0.773 nan 8.230 nan 0.000 0.421 9 G N 1.598 110.450 108.800 0.087 0.000 2.524 9 G HA2 0.890 4.889 3.960 0.065 0.000 0.310 9 G HA3 0.890 4.889 3.960 0.065 0.000 0.310 9 G C -1.693 173.232 174.900 0.041 0.000 1.279 9 G CA -0.437 44.719 45.100 0.093 0.000 0.974 9 G HN 0.821 nan 8.290 nan 0.000 0.484 10 A N 1.433 124.228 122.820 -0.043 0.000 2.594 10 A HA 0.643 5.002 4.320 0.065 0.000 0.296 10 A C -0.801 176.709 177.584 -0.123 0.000 1.056 10 A CA -0.585 51.431 52.037 -0.035 0.000 0.693 10 A CB 1.409 20.394 19.000 -0.024 0.000 1.278 10 A HN 0.926 nan 8.150 nan 0.000 0.408 11 D N 0.582 120.997 120.400 0.024 0.000 2.478 11 D HA 0.159 4.838 4.640 0.065 0.000 0.274 11 D C 1.444 177.693 176.300 -0.084 0.000 1.234 11 D CA 0.309 54.314 54.000 0.007 0.000 1.069 11 D CB -0.150 40.660 40.800 0.016 0.000 1.113 11 D HN 0.758 nan 8.370 nan 0.000 0.571 12 H N -1.175 117.896 119.070 0.001 0.000 2.390 12 H HA -0.145 4.450 4.556 0.066 0.000 0.298 12 H C 1.564 177.006 175.328 0.190 0.000 1.106 12 H CA 1.761 57.772 56.048 -0.062 0.000 1.297 12 H CB -0.751 28.793 29.762 -0.362 0.000 1.375 12 H HN 0.455 nan 8.280 nan 0.000 0.509 13 A N 1.103 123.814 122.820 -0.182 0.000 1.969 13 A HA 0.048 4.407 4.320 0.065 0.000 0.218 13 A C 2.619 180.240 177.584 0.062 0.000 1.169 13 A CA 1.248 53.300 52.037 0.026 0.000 0.635 13 A CB -0.725 18.221 19.000 -0.089 0.000 0.810 13 A HN 0.606 nan 8.150 nan 0.000 0.445 14 G N -2.917 105.902 108.800 0.031 0.000 3.277 14 G HA2 0.201 4.200 3.960 0.065 0.000 0.243 14 G HA3 0.201 4.200 3.960 0.065 0.000 0.243 14 G C 0.973 175.920 174.900 0.078 0.000 1.107 14 G CA 0.524 45.648 45.100 0.041 0.000 0.771 14 G HN 0.455 nan 8.290 nan 0.000 0.544 15 Y N 1.559 121.881 120.300 0.037 0.000 2.163 15 Y HA -0.079 4.510 4.550 0.065 0.000 0.288 15 Y C 2.451 178.381 175.900 0.050 0.000 1.136 15 Y CA 1.808 59.936 58.100 0.046 0.000 1.147 15 Y CB 0.271 38.819 38.460 0.146 0.000 0.987 15 Y HN 0.178 nan 8.280 nan 0.000 0.509 16 E N -0.005 120.187 120.200 -0.014 0.000 2.150 16 E HA -0.162 4.227 4.350 0.065 0.000 0.193 16 E C 2.140 178.658 176.600 -0.137 0.000 0.985 16 E CA 1.035 57.354 56.400 -0.135 0.000 0.814 16 E CB -0.496 29.208 29.700 0.007 0.000 0.752 16 E HN 0.478 nan 8.360 nan 0.000 0.466 17 L N 1.513 122.693 121.223 -0.071 0.000 2.156 17 L HA -0.062 4.317 4.340 0.065 0.000 0.208 17 L C 2.232 179.051 176.870 -0.086 0.000 1.095 17 L CA 1.641 56.445 54.840 -0.059 0.000 0.770 17 L CB -0.317 41.731 42.059 -0.019 0.000 0.914 17 L HN -0.075 nan 8.230 nan 0.000 0.439 18 K N -1.230 119.099 120.400 -0.117 0.000 2.097 18 K HA -0.182 4.177 4.320 0.065 0.000 0.205 18 K C 1.951 178.463 176.600 -0.147 0.000 1.050 18 K CA 1.307 57.524 56.287 -0.116 0.000 0.938 18 K CB 0.017 32.450 32.500 -0.112 0.000 0.718 18 K HN 0.319 nan 8.250 nan 0.000 0.442 19 Q N 0.487 120.137 119.800 -0.249 0.000 2.167 19 Q HA -0.107 4.272 4.340 0.065 0.000 0.202 19 Q C 2.051 177.985 176.000 -0.111 0.000 0.970 19 Q CA 1.332 57.006 55.803 -0.214 0.000 0.855 19 Q CB -0.185 28.363 28.738 -0.316 0.000 0.911 19 Q HN 0.319 nan 8.270 nan 0.000 0.438 20 R N -0.073 120.369 120.500 -0.096 0.000 2.115 20 R HA 0.069 4.448 4.340 0.065 0.000 0.226 20 R C 2.230 178.527 176.300 -0.005 0.000 1.100 20 R CA 0.667 56.740 56.100 -0.046 0.000 0.980 20 R CB -0.067 30.203 30.300 -0.051 0.000 0.875 20 R HN 0.210 nan 8.270 nan 0.000 0.445 21 I N -0.017 120.544 120.570 -0.015 0.000 2.500 21 I HA -0.202 4.007 4.170 0.065 0.000 0.252 21 I C 1.844 177.992 176.117 0.053 0.000 1.142 21 I CA 0.947 62.265 61.300 0.029 0.000 1.451 21 I CB -0.003 37.996 38.000 -0.001 0.000 1.093 21 I HN 0.132 nan 8.210 nan 0.000 0.430 22 I N 0.595 121.169 120.570 0.008 0.000 2.226 22 I HA -0.272 3.937 4.170 0.065 0.000 0.245 22 I C 2.565 178.692 176.117 0.018 0.000 1.100 22 I CA 1.268 62.570 61.300 0.004 0.000 1.374 22 I CB -0.161 37.826 38.000 -0.022 0.000 1.057 22 I HN 0.184 nan 8.210 nan 0.000 0.413 23 E N 0.396 120.609 120.200 0.022 0.000 2.106 23 E HA -0.293 4.096 4.350 0.065 0.000 0.192 23 E C 2.082 178.716 176.600 0.056 0.000 0.984 23 E CA 1.519 57.936 56.400 0.028 0.000 0.806 23 E CB -0.208 29.504 29.700 0.021 0.000 0.750 23 E HN 0.520 nan 8.360 nan 0.000 0.458 24 H N -0.532 118.535 119.070 -0.004 0.000 2.423 24 H HA 0.052 4.646 4.556 0.064 0.000 0.297 24 H C 1.768 177.119 175.328 0.039 0.000 1.075 24 H CA 1.639 57.693 56.048 0.010 0.000 1.342 24 H CB -0.062 29.702 29.762 0.004 0.000 1.395 24 H HN 0.193 nan 8.280 nan 0.000 0.530 25 L N -0.161 121.066 121.223 0.008 0.000 2.179 25 L HA -0.064 4.315 4.340 0.065 0.000 0.208 25 L C 2.377 179.257 176.870 0.017 0.000 1.096 25 L CA 1.006 55.861 54.840 0.025 0.000 0.779 25 L CB -0.166 41.924 42.059 0.052 0.000 0.922 25 L HN 0.202 nan 8.230 nan 0.000 0.443 26 K N -0.187 120.206 120.400 -0.012 0.000 2.097 26 K HA -0.186 4.173 4.320 0.065 0.000 0.206 26 K C 2.043 178.607 176.600 -0.059 0.000 1.049 26 K CA 1.262 57.533 56.287 -0.026 0.000 0.933 26 K CB -0.053 32.436 32.500 -0.018 0.000 0.717 26 K HN 0.348 nan 8.250 nan 0.000 0.442 27 Q N -0.260 119.489 119.800 -0.084 0.000 2.435 27 Q HA -0.043 4.336 4.340 0.065 0.000 0.207 27 Q C 1.037 176.951 176.000 -0.143 0.000 0.956 27 Q CA 1.276 57.020 55.803 -0.099 0.000 0.917 27 Q CB 0.424 29.116 28.738 -0.078 0.000 0.997 27 Q HN 0.362 nan 8.270 nan 0.000 0.497 28 T N -4.361 110.081 114.554 -0.186 0.000 3.134 28 T HA 0.395 4.784 4.350 0.065 0.000 0.260 28 T C 1.113 175.646 174.700 -0.278 0.000 1.027 28 T CA 0.221 62.207 62.100 -0.191 0.000 0.913 28 T CB 0.858 69.615 68.868 -0.185 0.000 1.046 28 T HN 0.305 nan 8.240 nan 0.000 0.553 29 G N 1.020 109.678 108.800 -0.237 0.000 2.157 29 G HA2 -0.208 3.792 3.960 0.065 0.000 0.239 29 G HA3 -0.208 3.792 3.960 0.065 0.000 0.239 29 G C -0.148 174.548 174.900 -0.340 0.000 0.982 29 G CA -0.047 44.885 45.100 -0.280 0.000 0.650 29 G HN 0.743 nan 8.290 nan 0.000 0.527 30 H N -0.228 118.799 119.070 -0.071 0.000 2.523 30 H HA 0.677 5.272 4.556 0.065 0.000 0.345 30 H C 0.112 175.401 175.328 -0.065 0.000 1.261 30 H CA -0.341 55.669 56.048 -0.063 0.000 1.343 30 H CB 1.202 30.929 29.762 -0.059 0.000 1.650 30 H HN 0.141 nan 8.280 nan 0.000 0.591 31 E N 2.649 122.892 120.200 0.071 0.000 2.489 31 E HA 0.202 4.591 4.350 0.065 0.000 0.232 31 E C -2.695 173.870 176.600 -0.059 0.000 0.990 31 E CA -2.192 54.202 56.400 -0.011 0.000 0.768 31 E CB 0.691 30.370 29.700 -0.036 0.000 1.270 31 E HN 0.393 nan 8.360 nan 0.000 0.423 32 P HA 0.204 nan 4.420 nan 0.000 0.276 32 P C -0.423 176.821 177.300 -0.094 0.000 1.230 32 P CA -0.039 63.018 63.100 -0.072 0.000 0.776 32 P CB 1.056 32.739 31.700 -0.028 0.000 0.888 33 I N 2.494 122.979 120.570 -0.142 0.000 2.410 33 I HA 0.220 4.429 4.170 0.065 0.000 0.286 33 I C 0.224 176.349 176.117 0.014 0.000 1.009 33 I CA -0.595 60.650 61.300 -0.092 0.000 1.111 33 I CB 1.620 39.493 38.000 -0.211 0.000 1.262 33 I HN 0.153 nan 8.210 nan 0.000 0.443 34 D N 5.359 125.784 120.400 0.041 0.000 2.339 34 D HA 0.175 4.854 4.640 0.065 0.000 0.241 34 D C 0.473 176.836 176.300 0.106 0.000 1.183 34 D CA -0.211 53.825 54.000 0.061 0.000 0.859 34 D CB 1.219 42.044 40.800 0.041 0.000 1.067 34 D HN 0.560 nan 8.370 nan 0.000 0.484 35 C N 2.990 122.372 119.300 0.137 0.000 2.618 35 C HA 0.519 5.018 4.460 0.065 0.000 0.264 35 C C 1.194 176.307 174.990 0.205 0.000 1.334 35 C CA 0.334 59.462 59.018 0.183 0.000 1.731 35 C CB -1.281 26.588 27.740 0.215 0.000 1.852 35 C HN 0.831 nan 8.230 nan 0.000 0.566 36 G N 0.002 108.838 108.800 0.060 0.000 2.539 36 G HA2 0.400 4.399 3.960 0.065 0.000 0.686 36 G HA3 0.400 4.399 3.960 0.065 0.000 0.686 36 G C -0.667 173.760 174.900 -0.789 0.000 1.258 36 G CA -0.488 44.507 45.100 -0.175 0.000 0.846 36 G HN 0.698 nan 8.290 nan 0.000 0.647 37 A N 0.173 122.318 122.820 -1.126 0.000 2.388 37 A HA 0.718 5.077 4.320 0.065 0.000 0.257 37 A C 1.567 179.091 177.584 -0.099 0.000 1.095 37 A CA 0.089 51.708 52.037 -0.695 0.000 0.791 37 A CB 0.445 19.094 19.000 -0.585 0.000 1.029 37 A HN 1.281 nan 8.150 nan 0.000 0.489 38 L N 0.760 121.982 121.223 -0.002 0.000 2.209 38 L HA 0.073 4.452 4.340 0.065 0.000 0.207 38 L C 1.355 178.316 176.870 0.152 0.000 1.094 38 L CA 0.849 55.757 54.840 0.112 0.000 0.790 38 L CB -0.440 41.670 42.059 0.084 0.000 0.932 38 L HN 0.899 nan 8.230 nan 0.000 0.447 39 R N -1.905 118.555 120.500 -0.067 0.000 2.912 39 R HA 0.306 4.685 4.340 0.065 0.000 0.262 39 R C -1.075 174.779 176.300 -0.744 0.000 1.057 39 R CA -0.818 55.128 56.100 -0.256 0.000 0.981 39 R CB 0.499 30.751 30.300 -0.080 0.000 1.201 39 R HN -0.183 nan 8.270 nan 0.000 0.484 40 Y N 1.425 121.194 120.300 -0.885 0.000 2.480 40 Y HA 0.219 4.807 4.550 0.064 0.000 0.341 40 Y C -0.906 174.831 175.900 -0.272 0.000 1.031 40 Y CA 0.074 57.762 58.100 -0.687 0.000 1.295 40 Y CB 0.786 39.023 38.460 -0.372 0.000 1.162 40 Y HN 0.642 nan 8.280 nan 0.000 0.523 41 D N 5.001 125.030 120.400 -0.618 0.000 2.505 41 D HA 0.325 5.004 4.640 0.065 0.000 0.250 41 D C 0.348 176.291 176.300 -0.596 0.000 1.164 41 D CA -0.068 53.676 54.000 -0.427 0.000 0.870 41 D CB 1.665 42.359 40.800 -0.178 0.000 1.160 41 D HN 0.711 nan 8.370 nan 0.000 0.549 42 A N 3.444 125.867 122.820 -0.662 0.000 2.070 42 A HA -0.103 4.256 4.320 0.065 0.000 0.220 42 A C 1.060 178.192 177.584 -0.753 0.000 1.159 42 A CA 1.096 52.699 52.037 -0.724 0.000 0.656 42 A CB 0.104 18.922 19.000 -0.303 0.000 0.800 42 A HN 0.536 nan 8.150 nan 0.000 0.453 43 D N 0.115 120.290 120.400 -0.376 0.000 2.395 43 D HA 0.064 4.743 4.640 0.065 0.000 0.213 43 D C -0.389 175.878 176.300 -0.056 0.000 1.110 43 D CA -0.037 53.835 54.000 -0.212 0.000 0.835 43 D CB 0.015 40.740 40.800 -0.125 0.000 0.965 43 D HN 0.633 nan 8.370 nan 0.000 0.505 44 D N 0.455 120.876 120.400 0.036 0.000 2.358 44 D HA 0.105 4.784 4.640 0.065 0.000 0.244 44 D C -0.078 176.354 176.300 0.219 0.000 1.163 44 D CA -0.068 54.017 54.000 0.142 0.000 0.945 44 D CB 1.044 41.974 40.800 0.216 0.000 1.152 44 D HN -0.260 nan 8.370 nan 0.000 0.451 45 D N -0.044 120.412 120.400 0.092 0.000 2.217 45 D HA 0.078 4.757 4.640 0.065 0.000 0.243 45 D C 0.617 176.901 176.300 -0.026 0.000 1.054 45 D CA -0.479 53.506 54.000 -0.025 0.000 0.838 45 D CB 1.004 41.703 40.800 -0.168 0.000 1.162 45 D HN 0.570 nan 8.370 nan 0.000 0.472 46 Y N 1.316 121.665 120.300 0.082 0.000 2.242 46 Y HA 0.070 4.660 4.550 0.066 0.000 0.291 46 Y C -1.134 174.801 175.900 0.058 0.000 1.137 46 Y CA 0.543 58.725 58.100 0.136 0.000 1.181 46 Y CB -2.026 36.476 38.460 0.071 0.000 0.989 46 Y HN 0.246 nan 8.280 nan 0.000 0.527 47 P HA -0.249 nan 4.420 nan 0.000 0.216 47 P C 1.745 178.994 177.300 -0.086 0.000 1.157 47 P CA 2.849 65.862 63.100 -0.144 0.000 0.880 47 P CB -0.203 31.314 31.700 -0.304 0.000 0.791 48 A N -1.659 121.018 122.820 -0.238 0.000 1.933 48 A HA -0.157 4.202 4.320 0.065 0.000 0.218 48 A C 2.027 179.498 177.584 -0.189 0.000 1.175 48 A CA 1.355 53.228 52.037 -0.274 0.000 0.628 48 A CB -1.758 16.978 19.000 -0.439 0.000 0.814 48 A HN 0.146 nan 8.150 nan 0.000 0.444 49 F N -0.644 119.330 119.950 0.039 0.000 2.206 49 F HA -0.187 4.379 4.527 0.064 0.000 0.298 49 F C 2.548 178.387 175.800 0.065 0.000 1.090 49 F CA 0.861 58.896 58.000 0.058 0.000 1.323 49 F CB -0.436 38.609 39.000 0.076 0.000 1.028 49 F HN 0.235 nan 8.300 nan 0.000 0.492 50 C N 0.060 119.509 119.300 0.248 0.000 2.467 50 C HA -0.020 4.479 4.460 0.065 0.000 0.279 50 C C 2.662 177.714 174.990 0.103 0.000 1.347 50 C CA 0.239 59.361 59.018 0.172 0.000 1.748 50 C CB -0.970 26.883 27.740 0.189 0.000 1.977 50 C HN 0.421 nan 8.230 nan 0.000 0.501 51 I N 1.537 122.150 120.570 0.070 0.000 2.439 51 I HA -0.140 4.069 4.170 0.065 0.000 0.251 51 I C 2.703 178.829 176.117 0.016 0.000 1.139 51 I CA 1.410 62.727 61.300 0.028 0.000 1.438 51 I CB -0.353 37.646 38.000 -0.003 0.000 1.085 51 I HN 0.262 nan 8.210 nan 0.000 0.427 52 A N 0.578 123.420 122.820 0.036 0.000 1.897 52 A HA -0.059 4.300 4.320 0.065 0.000 0.215 52 A C 2.511 180.103 177.584 0.013 0.000 1.181 52 A CA 1.577 53.632 52.037 0.030 0.000 0.620 52 A CB -0.715 18.333 19.000 0.079 0.000 0.821 52 A HN 0.389 nan 8.150 nan 0.000 0.443 53 A N -0.243 122.615 122.820 0.064 0.000 1.930 53 A HA 0.255 4.614 4.320 0.065 0.000 0.217 53 A C 2.439 180.016 177.584 -0.011 0.000 1.175 53 A CA 1.821 53.895 52.037 0.062 0.000 0.627 53 A CB -0.823 18.258 19.000 0.135 0.000 0.815 53 A HN 0.948 nan 8.150 nan 0.000 0.443 54 A N -1.148 121.675 122.820 0.005 0.000 1.929 54 A HA 0.001 4.360 4.320 0.065 0.000 0.216 54 A C 2.267 179.818 177.584 -0.054 0.000 1.176 54 A CA 2.050 54.083 52.037 -0.008 0.000 0.628 54 A CB -1.050 17.959 19.000 0.015 0.000 0.816 54 A HN 0.395 nan 8.150 nan 0.000 0.444 55 T N -0.140 114.374 114.554 -0.067 0.000 2.737 55 T HA -0.121 4.268 4.350 0.065 0.000 0.265 55 T C 2.053 176.660 174.700 -0.156 0.000 1.038 55 T CA 1.636 63.685 62.100 -0.085 0.000 1.144 55 T CB -0.208 68.622 68.868 -0.064 0.000 0.866 55 T HN 0.510 nan 8.240 nan 0.000 0.434 56 R N 0.441 120.780 120.500 -0.269 0.000 2.148 56 R HA 0.013 4.392 4.340 0.065 0.000 0.223 56 R C 2.644 178.555 176.300 -0.648 0.000 1.088 56 R CA 1.254 57.047 56.100 -0.513 0.000 0.985 56 R CB -0.374 29.456 30.300 -0.784 0.000 0.880 56 R HN 0.290 nan 8.270 nan 0.000 0.451 57 T N 0.375 114.664 114.554 -0.441 0.000 2.812 57 T HA -0.062 4.327 4.350 0.065 0.000 0.264 57 T C 1.943 176.608 174.700 -0.059 0.000 1.042 57 T CA 1.080 63.091 62.100 -0.148 0.000 1.140 57 T CB -0.054 68.829 68.868 0.025 0.000 0.870 57 T HN -0.021 nan 8.240 nan 0.000 0.445 58 V N 1.658 121.530 119.914 -0.070 0.000 2.427 58 V HA -0.053 4.106 4.120 0.065 0.000 0.248 58 V C 2.651 178.720 176.094 -0.041 0.000 1.051 58 V CA 1.538 63.813 62.300 -0.041 0.000 1.048 58 V CB -0.906 30.894 31.823 -0.039 0.000 0.666 58 V HN 0.513 nan 8.190 nan 0.000 0.456 59 A N -0.798 121.983 122.820 -0.065 0.000 2.238 59 A HA 0.024 4.383 4.320 0.065 0.000 0.208 59 A C 0.837 178.408 177.584 -0.021 0.000 1.177 59 A CA 0.601 52.610 52.037 -0.046 0.000 0.804 59 A CB -0.210 18.753 19.000 -0.062 0.000 0.823 59 A HN 0.482 nan 8.150 nan 0.000 0.482 60 D N 0.181 120.578 120.400 -0.005 0.000 2.420 60 D HA 0.395 5.074 4.640 0.065 0.000 0.255 60 D C -3.097 173.244 176.300 0.069 0.000 1.185 60 D CA -2.234 51.802 54.000 0.059 0.000 0.904 60 D CB 1.277 42.167 40.800 0.149 0.000 1.102 60 D HN -0.063 nan 8.370 nan 0.000 0.534 61 P HA 0.246 nan 4.420 nan 0.000 0.264 61 P C 0.934 178.264 177.300 0.050 0.000 1.193 61 P CA 0.427 63.551 63.100 0.041 0.000 0.763 61 P CB 0.955 32.675 31.700 0.033 0.000 0.810 62 G N 1.858 110.683 108.800 0.042 0.000 2.225 62 G HA2 -0.249 3.750 3.960 0.065 0.000 0.254 62 G HA3 -0.249 3.750 3.960 0.065 0.000 0.254 62 G C 0.415 175.340 174.900 0.041 0.000 0.988 62 G CA 0.316 45.439 45.100 0.038 0.000 0.625 62 G HN 0.827 nan 8.290 nan 0.000 0.527 63 S N 0.068 115.814 115.700 0.077 0.000 2.617 63 S HA 0.833 5.342 4.470 0.065 0.000 0.269 63 S C 0.324 174.982 174.600 0.096 0.000 1.292 63 S CA -0.384 57.884 58.200 0.114 0.000 1.010 63 S CB 1.980 65.346 63.200 0.276 0.000 0.944 63 S HN 0.716 nan 8.310 nan 0.000 0.536 64 L N 0.412 121.695 121.223 0.100 0.000 2.211 64 L HA 0.906 5.285 4.340 0.065 0.000 0.259 64 L C 0.508 177.535 176.870 0.262 0.000 1.031 64 L CA -0.995 53.926 54.840 0.135 0.000 0.877 64 L CB 1.949 43.996 42.059 -0.020 0.000 1.457 64 L HN 0.942 nan 8.230 nan 0.000 0.466 65 G N 0.161 109.163 108.800 0.337 0.000 2.733 65 G HA2 0.726 4.725 3.960 0.065 0.000 0.297 65 G HA3 0.726 4.725 3.960 0.065 0.000 0.297 65 G C -1.778 173.224 174.900 0.170 0.000 1.422 65 G CA -0.336 44.921 45.100 0.261 0.000 0.942 65 G HN 0.350 nan 8.290 nan 0.000 0.510 66 I N 0.950 121.573 120.570 0.088 0.000 2.534 66 I HA 0.447 4.656 4.170 0.065 0.000 0.288 66 I C -0.230 175.887 176.117 0.000 0.000 1.077 66 I CA -1.256 60.027 61.300 -0.028 0.000 1.051 66 I CB 2.384 40.359 38.000 -0.041 0.000 1.234 66 I HN 0.436 nan 8.210 nan 0.000 0.425 67 V N 4.905 124.804 119.914 -0.025 0.000 2.459 67 V HA 0.642 4.801 4.120 0.065 0.000 0.295 67 V C -0.746 175.333 176.094 -0.024 0.000 1.029 67 V CA -0.616 61.686 62.300 0.004 0.000 0.874 67 V CB 1.787 33.627 31.823 0.028 0.000 0.985 67 V HN 0.420 nan 8.190 nan 0.000 0.438 68 L N 4.619 125.834 121.223 -0.013 0.000 2.346 68 L HA 1.002 5.381 4.340 0.065 0.000 0.274 68 L C 0.609 177.458 176.870 -0.036 0.000 1.007 68 L CA 0.347 55.173 54.840 -0.024 0.000 0.818 68 L CB 1.174 43.222 42.059 -0.017 0.000 1.284 68 L HN 1.062 nan 8.230 nan 0.000 0.424 69 G N 0.545 109.311 108.800 -0.057 0.000 2.947 69 G HA2 0.500 4.499 3.960 0.065 0.000 0.293 69 G HA3 0.500 4.499 3.960 0.065 0.000 0.293 69 G C 0.478 175.339 174.900 -0.064 0.000 1.243 69 G CA 0.187 45.233 45.100 -0.091 0.000 0.802 69 G HN 0.643 nan 8.290 nan 0.000 0.560 70 G N -0.085 108.668 108.800 -0.078 0.000 2.454 70 G HA2 0.050 4.049 3.960 0.065 0.000 0.214 70 G HA3 0.050 4.049 3.960 0.065 0.000 0.214 70 G C 1.954 176.821 174.900 -0.055 0.000 1.217 70 G CA 2.498 47.571 45.100 -0.045 0.000 0.799 70 G HN 1.367 nan 8.290 nan 0.000 0.538 71 S N -1.280 114.374 115.700 -0.076 0.000 2.492 71 S HA 0.382 4.891 4.470 0.065 0.000 0.218 71 S C 1.920 176.482 174.600 -0.064 0.000 1.016 71 S CA 1.038 59.192 58.200 -0.076 0.000 0.916 71 S CB 0.353 63.503 63.200 -0.084 0.000 0.791 71 S HN 1.652 nan 8.310 nan 0.000 0.513 72 G N 1.835 110.579 108.800 -0.093 0.000 2.199 72 G HA2 -0.297 3.702 3.960 0.065 0.000 0.254 72 G HA3 -0.297 3.702 3.960 0.065 0.000 0.254 72 G C 0.905 175.737 174.900 -0.114 0.000 0.982 72 G CA 0.390 45.436 45.100 -0.090 0.000 0.632 72 G HN 0.452 nan 8.290 nan 0.000 0.529 73 N N 0.843 119.468 118.700 -0.125 0.000 2.207 73 N HA -0.027 4.752 4.740 0.065 0.000 0.182 73 N C 2.412 177.834 175.510 -0.146 0.000 1.020 73 N CA 1.660 54.648 53.050 -0.104 0.000 0.858 73 N CB -0.689 37.750 38.487 -0.079 0.000 0.991 73 N HN 0.500 nan 8.380 nan 0.000 0.427 74 G N 0.875 109.511 108.800 -0.274 0.000 2.450 74 G HA2 -0.219 3.780 3.960 0.065 0.000 0.220 74 G HA3 -0.219 3.780 3.960 0.065 0.000 0.220 74 G C 1.509 176.159 174.900 -0.417 0.000 1.130 74 G CA 0.793 45.638 45.100 -0.425 0.000 0.760 74 G HN 0.298 nan 8.290 nan 0.000 0.557 75 E N 0.445 120.410 120.200 -0.392 0.000 2.051 75 E HA -0.054 4.335 4.350 0.065 0.000 0.189 75 E C 2.645 179.229 176.600 -0.027 0.000 0.979 75 E CA 1.422 57.726 56.400 -0.159 0.000 0.803 75 E CB -0.311 29.310 29.700 -0.131 0.000 0.761 75 E HN 0.674 nan 8.360 nan 0.000 0.451 76 Q N 0.583 120.355 119.800 -0.046 0.000 2.170 76 Q HA -0.087 4.292 4.340 0.065 0.000 0.203 76 Q C 1.918 177.925 176.000 0.013 0.000 0.976 76 Q CA 1.420 57.215 55.803 -0.013 0.000 0.858 76 Q CB -0.553 28.173 28.738 -0.020 0.000 0.907 76 Q HN 0.285 nan 8.270 nan 0.000 0.433 77 I N 1.058 121.636 120.570 0.013 0.000 2.226 77 I HA -0.270 3.939 4.170 0.065 0.000 0.245 77 I C 2.445 178.604 176.117 0.071 0.000 1.100 77 I CA 1.175 62.500 61.300 0.042 0.000 1.374 77 I CB -0.484 37.543 38.000 0.045 0.000 1.057 77 I HN 0.431 nan 8.210 nan 0.000 0.413 78 A N 0.503 123.390 122.820 0.110 0.000 1.898 78 A HA -0.110 4.249 4.320 0.065 0.000 0.216 78 A C 2.504 180.136 177.584 0.080 0.000 1.181 78 A CA 1.671 53.783 52.037 0.126 0.000 0.620 78 A CB -0.782 18.349 19.000 0.218 0.000 0.819 78 A HN 0.423 nan 8.150 nan 0.000 0.442 79 A N -0.050 122.811 122.820 0.068 0.000 1.969 79 A HA -0.143 4.216 4.320 0.065 0.000 0.218 79 A C 1.849 179.456 177.584 0.038 0.000 1.169 79 A CA 1.508 53.573 52.037 0.048 0.000 0.635 79 A CB -0.508 18.516 19.000 0.040 0.000 0.810 79 A HN 0.525 nan 8.150 nan 0.000 0.445 80 N N -0.238 118.486 118.700 0.040 0.000 2.457 80 N HA -0.056 4.723 4.740 0.065 0.000 0.180 80 N C 1.030 176.568 175.510 0.048 0.000 1.050 80 N CA 0.611 53.686 53.050 0.041 0.000 0.906 80 N CB -0.005 38.507 38.487 0.042 0.000 0.968 80 N HN 0.288 nan 8.380 nan 0.000 0.445 81 K N 0.525 120.954 120.400 0.048 0.000 2.366 81 K HA 0.101 4.460 4.320 0.065 0.000 0.198 81 K C 0.364 176.984 176.600 0.034 0.000 1.044 81 K CA 0.010 56.325 56.287 0.047 0.000 0.973 81 K CB -0.235 32.290 32.500 0.042 0.000 0.767 81 K HN -0.035 nan 8.250 nan 0.000 0.475 82 V N 4.445 124.374 119.914 0.025 0.000 2.521 82 V HA 0.045 4.204 4.120 0.065 0.000 0.286 82 V C -2.216 173.883 176.094 0.008 0.000 1.034 82 V CA -1.507 60.799 62.300 0.010 0.000 1.045 82 V CB 0.390 32.215 31.823 0.003 0.000 0.974 82 V HN 0.042 nan 8.190 nan 0.000 0.480 83 P HA 0.191 nan 4.420 nan 0.000 0.263 83 P C 1.008 178.300 177.300 -0.014 0.000 1.195 83 P CA 1.419 64.512 63.100 -0.011 0.000 0.762 83 P CB 0.512 32.196 31.700 -0.027 0.000 0.799 84 G N 2.086 110.880 108.800 -0.010 0.000 2.268 84 G HA2 -0.220 3.779 3.960 0.065 0.000 0.240 84 G HA3 -0.220 3.779 3.960 0.065 0.000 0.240 84 G C 0.457 175.348 174.900 -0.014 0.000 1.010 84 G CA 0.040 45.131 45.100 -0.015 0.000 0.618 84 G HN 0.863 nan 8.290 nan 0.000 0.516 85 A N 0.244 123.061 122.820 -0.005 0.000 2.371 85 A HA 0.774 5.133 4.320 0.065 0.000 0.257 85 A C 0.571 178.158 177.584 0.005 0.000 1.089 85 A CA 0.278 52.315 52.037 -0.000 0.000 0.794 85 A CB 0.367 19.371 19.000 0.008 0.000 1.029 85 A HN 0.553 nan 8.150 nan 0.000 0.488 86 R N 0.871 121.373 120.500 0.002 0.000 2.507 86 R HA 0.384 4.763 4.340 0.065 0.000 0.298 86 R C -1.711 174.599 176.300 0.016 0.000 1.087 86 R CA -0.238 55.864 56.100 0.003 0.000 0.917 86 R CB 1.562 31.847 30.300 -0.025 0.000 1.173 86 R HN 0.653 nan 8.270 nan 0.000 0.472 87 C N 3.573 122.882 119.300 0.016 0.000 2.291 87 C HA 0.706 5.205 4.460 0.065 0.000 0.322 87 C C 0.566 175.556 174.990 -0.001 0.000 1.205 87 C CA -0.273 58.748 59.018 0.006 0.000 1.495 87 C CB -0.184 27.558 27.740 0.004 0.000 2.127 87 C HN 0.917 nan 8.230 nan 0.000 0.452 88 A N 5.697 128.511 122.820 -0.010 0.000 2.304 88 A HA 0.575 4.934 4.320 0.065 0.000 0.271 88 A C -0.317 177.254 177.584 -0.023 0.000 1.091 88 A CA -0.397 51.638 52.037 -0.004 0.000 0.812 88 A CB 0.420 19.422 19.000 0.003 0.000 1.056 88 A HN 0.926 nan 8.150 nan 0.000 0.489 89 L N 2.192 123.431 121.223 0.027 0.000 2.268 89 L HA 0.496 4.875 4.340 0.065 0.000 0.289 89 L C 0.298 177.232 176.870 0.107 0.000 1.064 89 L CA -0.121 54.755 54.840 0.060 0.000 0.824 89 L CB 0.431 42.549 42.059 0.098 0.000 1.202 89 L HN 0.784 nan 8.230 nan 0.000 0.433 90 A N 7.093 129.920 122.820 0.013 0.000 2.279 90 A HA 0.323 4.682 4.320 0.065 0.000 0.306 90 A C 0.325 177.959 177.584 0.083 0.000 1.300 90 A CA -0.668 51.339 52.037 -0.050 0.000 0.925 90 A CB 0.013 18.909 19.000 -0.174 0.000 1.152 90 A HN 0.901 nan 8.150 nan 0.000 0.544 91 W N 2.512 123.818 121.300 0.010 0.000 2.862 91 W HA 0.404 5.110 4.660 0.078 0.000 0.376 91 W C -0.212 176.348 176.519 0.068 0.000 1.028 91 W CA 0.284 57.707 57.345 0.130 0.000 1.757 91 W CB -1.125 28.418 29.460 0.139 0.000 1.128 91 W HN 0.871 nan 8.180 nan 0.000 0.566 92 S N -1.445 113.996 115.700 -0.431 0.000 2.636 92 S HA 0.339 4.848 4.470 0.065 0.000 0.268 92 S C 0.132 174.526 174.600 -0.342 0.000 1.159 92 S CA -0.378 57.567 58.200 -0.425 0.000 0.815 92 S CB 2.163 64.934 63.200 -0.715 0.000 1.130 92 S HN -0.200 nan 8.310 nan 0.000 0.471 93 V N 1.452 121.220 119.914 -0.243 0.000 2.407 93 V HA -0.158 4.001 4.120 0.065 0.000 0.248 93 V C 2.858 178.843 176.094 -0.182 0.000 1.055 93 V CA 2.417 64.615 62.300 -0.169 0.000 1.049 93 V CB -0.980 30.775 31.823 -0.114 0.000 0.662 93 V HN 0.951 nan 8.190 nan 0.000 0.455 94 Q N 0.469 120.123 119.800 -0.244 0.000 2.079 94 Q HA -0.203 4.176 4.340 0.065 0.000 0.200 94 Q C 2.276 178.122 176.000 -0.257 0.000 0.974 94 Q CA 2.309 57.975 55.803 -0.229 0.000 0.840 94 Q CB -0.150 28.445 28.738 -0.239 0.000 0.898 94 Q HN 0.788 nan 8.270 nan 0.000 0.430 95 T N -2.188 112.138 114.554 -0.380 0.000 3.023 95 T HA 0.161 4.550 4.350 0.065 0.000 0.266 95 T C 1.804 176.391 174.700 -0.189 0.000 1.093 95 T CA 0.666 62.572 62.100 -0.324 0.000 1.129 95 T CB -0.142 68.414 68.868 -0.519 0.000 0.899 95 T HN 0.326 nan 8.240 nan 0.000 0.491 96 A N 1.700 124.419 122.820 -0.168 0.000 1.897 96 A HA 0.469 4.828 4.320 0.065 0.000 0.215 96 A C 2.733 180.349 177.584 0.054 0.000 1.181 96 A CA 1.423 53.438 52.037 -0.037 0.000 0.620 96 A CB -1.212 17.768 19.000 -0.034 0.000 0.821 96 A HN 0.658 nan 8.150 nan 0.000 0.443 97 A N -0.388 122.417 122.820 -0.024 0.000 1.897 97 A HA 0.089 4.448 4.320 0.065 0.000 0.215 97 A C 2.110 179.669 177.584 -0.042 0.000 1.181 97 A CA 1.243 53.270 52.037 -0.017 0.000 0.620 97 A CB -0.519 18.453 19.000 -0.046 0.000 0.821 97 A HN 0.433 nan 8.150 nan 0.000 0.443 98 L N -0.680 120.471 121.223 -0.119 0.000 2.141 98 L HA -0.150 4.229 4.340 0.065 0.000 0.209 98 L C 3.039 179.846 176.870 -0.105 0.000 1.094 98 L CA 0.795 55.499 54.840 -0.226 0.000 0.763 98 L CB -0.448 41.424 42.059 -0.313 0.000 0.908 98 L HN 0.438 nan 8.230 nan 0.000 0.437 99 A N -0.027 122.781 122.820 -0.020 0.000 1.908 99 A HA -0.195 4.164 4.320 0.065 0.000 0.218 99 A C 2.398 180.038 177.584 0.093 0.000 1.181 99 A CA 1.396 53.463 52.037 0.050 0.000 0.627 99 A CB -0.329 18.724 19.000 0.088 0.000 0.818 99 A HN 0.249 nan 8.150 nan 0.000 0.445 100 R N -0.575 119.996 120.500 0.117 0.000 2.057 100 R HA -0.062 4.317 4.340 0.065 0.000 0.229 100 R C 2.169 178.618 176.300 0.249 0.000 1.136 100 R CA 1.388 57.561 56.100 0.122 0.000 0.952 100 R CB -0.917 29.417 30.300 0.056 0.000 0.848 100 R HN 0.804 nan 8.270 nan 0.000 0.430 101 E N 0.004 120.322 120.200 0.198 0.000 2.077 101 E HA -0.182 4.207 4.350 0.065 0.000 0.193 101 E C 1.677 178.498 176.600 0.369 0.000 0.989 101 E CA 1.250 57.810 56.400 0.267 0.000 0.800 101 E CB 0.114 29.907 29.700 0.155 0.000 0.746 101 E HN 0.547 nan 8.360 nan 0.000 0.452 102 H N -1.339 117.700 119.070 -0.051 0.000 2.406 102 H HA 0.130 4.699 4.556 0.022 0.000 0.304 102 H C 1.284 176.558 175.328 -0.089 0.000 1.042 102 H CA 0.780 56.570 56.048 -0.429 0.000 1.360 102 H CB 0.275 29.808 29.762 -0.382 0.000 1.448 102 H HN 0.161 nan 8.280 nan 0.000 0.553 103 N N 0.816 119.571 118.700 0.092 0.000 2.353 103 N HA -0.073 4.706 4.740 0.065 0.000 0.185 103 N C 0.095 175.481 175.510 -0.207 0.000 1.098 103 N CA -0.032 53.011 53.050 -0.012 0.000 0.872 103 N CB 0.334 38.829 38.487 0.014 0.000 0.970 103 N HN 0.159 nan 8.380 nan 0.000 0.467 104 N N 0.865 119.376 118.700 -0.316 0.000 2.716 104 N HA -0.220 4.559 4.740 0.065 0.000 0.250 104 N C -0.884 174.443 175.510 -0.305 0.000 1.033 104 N CA 0.534 53.207 53.050 -0.628 0.000 0.727 104 N CB -1.198 36.318 38.487 -1.619 0.000 0.950 104 N HN 0.389 nan 8.380 nan 0.000 0.541 105 A N 0.426 123.195 122.820 -0.085 0.000 2.454 105 A HA 0.242 4.601 4.320 0.065 0.000 0.260 105 A C 1.204 178.849 177.584 0.101 0.000 1.106 105 A CA 0.018 52.069 52.037 0.023 0.000 0.780 105 A CB 0.344 19.406 19.000 0.102 0.000 1.044 105 A HN 0.525 nan 8.150 nan 0.000 0.498 106 Q N 1.304 121.145 119.800 0.069 0.000 2.311 106 Q HA 0.210 4.589 4.340 0.065 0.000 0.203 106 Q C -0.475 175.702 176.000 0.295 0.000 0.954 106 Q CA 0.905 56.776 55.803 0.113 0.000 0.885 106 Q CB -0.136 28.630 28.738 0.046 0.000 0.963 106 Q HN 0.715 nan 8.270 nan 0.000 0.471 107 L N -0.186 121.186 121.223 0.249 0.000 2.350 107 L HA 0.582 4.961 4.340 0.065 0.000 0.260 107 L C -0.847 175.958 176.870 -0.109 0.000 1.015 107 L CA -1.106 53.822 54.840 0.146 0.000 0.821 107 L CB 2.052 44.148 42.059 0.062 0.000 1.370 107 L HN 0.022 nan 8.230 nan 0.000 0.416 108 I N -1.801 118.520 120.570 -0.415 0.000 2.769 108 I HA 0.904 5.113 4.170 0.065 0.000 0.298 108 I C -0.059 175.902 176.117 -0.260 0.000 1.128 108 I CA -0.702 60.338 61.300 -0.433 0.000 1.031 108 I CB 2.131 39.652 38.000 -0.798 0.000 1.235 108 I HN 0.513 nan 8.210 nan 0.000 0.423 109 G N 5.218 113.927 108.800 -0.151 0.000 2.367 109 G HA2 0.759 4.758 3.960 0.065 0.000 0.314 109 G HA3 0.759 4.758 3.960 0.065 0.000 0.314 109 G C -0.816 174.044 174.900 -0.068 0.000 1.130 109 G CA -0.695 44.350 45.100 -0.091 0.000 0.864 109 G HN 0.624 nan 8.290 nan 0.000 0.486 110 I N 0.918 121.463 120.570 -0.042 0.000 2.533 110 I HA 0.379 4.588 4.170 0.065 0.000 0.290 110 I C 0.505 176.651 176.117 0.049 0.000 1.056 110 I CA -1.012 60.302 61.300 0.023 0.000 1.057 110 I CB 2.554 40.544 38.000 -0.017 0.000 1.240 110 I HN 0.578 nan 8.210 nan 0.000 0.423 111 G N 3.197 112.060 108.800 0.106 0.000 2.356 111 G HA2 0.368 4.367 3.960 0.065 0.000 0.300 111 G HA3 0.368 4.367 3.960 0.065 0.000 0.300 111 G C 0.928 175.870 174.900 0.069 0.000 1.107 111 G CA -0.171 44.950 45.100 0.035 0.000 0.960 111 G HN 0.931 nan 8.290 nan 0.000 0.418 112 G N 2.289 111.114 108.800 0.042 0.000 2.432 112 G HA2 -0.192 3.807 3.960 0.065 0.000 0.219 112 G HA3 -0.192 3.807 3.960 0.065 0.000 0.219 112 G C 1.676 176.589 174.900 0.022 0.000 1.135 112 G CA 0.208 45.337 45.100 0.048 0.000 0.767 112 G HN 0.613 nan 8.290 nan 0.000 0.550 113 R N -0.637 119.856 120.500 -0.012 0.000 2.307 113 R HA 0.206 4.585 4.340 0.065 0.000 0.199 113 R C 1.966 178.214 176.300 -0.087 0.000 1.000 113 R CA 0.342 56.423 56.100 -0.031 0.000 1.023 113 R CB -0.000 30.285 30.300 -0.024 0.000 0.908 113 R HN 0.279 nan 8.270 nan 0.000 0.473 114 M N -0.516 118.976 119.600 -0.180 0.000 2.516 114 M HA 0.116 4.635 4.480 0.065 0.000 0.259 114 M C 0.272 176.274 176.300 -0.496 0.000 1.146 114 M CA 0.994 56.069 55.300 -0.375 0.000 1.122 114 M CB 0.040 32.314 32.600 -0.544 0.000 1.341 114 M HN 0.044 nan 8.290 nan 0.000 0.478 115 H N -0.610 118.468 119.070 0.014 0.000 2.855 115 H HA 0.423 5.018 4.556 0.065 0.000 0.363 115 H C 0.098 175.426 175.328 -0.000 0.000 1.185 115 H CA -0.556 55.500 56.048 0.013 0.000 1.174 115 H CB 0.819 30.589 29.762 0.012 0.000 1.857 115 H HN 0.035 nan 8.280 nan 0.000 0.565 116 T N -2.014 112.620 114.554 0.134 0.000 2.732 116 T HA 0.139 4.528 4.350 0.065 0.000 0.287 116 T C 1.562 176.290 174.700 0.047 0.000 0.993 116 T CA -0.576 61.561 62.100 0.062 0.000 0.966 116 T CB 0.388 69.278 68.868 0.037 0.000 1.047 116 T HN 0.246 nan 8.240 nan 0.000 0.527 117 V N 1.270 121.189 119.914 0.009 0.000 2.307 117 V HA -0.065 4.094 4.120 0.065 0.000 0.245 117 V C 3.140 179.201 176.094 -0.055 0.000 1.045 117 V CA 2.143 64.430 62.300 -0.023 0.000 1.024 117 V CB -1.676 30.129 31.823 -0.030 0.000 0.651 117 V HN 1.063 nan 8.190 nan 0.000 0.449 118 A N -0.386 122.407 122.820 -0.045 0.000 1.933 118 A HA -0.250 4.109 4.320 0.065 0.000 0.218 118 A C 2.173 179.712 177.584 -0.075 0.000 1.175 118 A CA 1.950 53.949 52.037 -0.064 0.000 0.628 118 A CB -0.448 18.530 19.000 -0.036 0.000 0.814 118 A HN 0.631 nan 8.150 nan 0.000 0.444 119 E N -0.415 119.757 120.200 -0.047 0.000 2.106 119 E HA -0.051 4.338 4.350 0.065 0.000 0.192 119 E C 2.300 178.799 176.600 -0.168 0.000 0.984 119 E CA 0.839 57.197 56.400 -0.069 0.000 0.806 119 E CB -0.247 29.460 29.700 0.012 0.000 0.750 119 E HN 0.620 nan 8.360 nan 0.000 0.458 120 A N 1.027 123.755 122.820 -0.153 0.000 1.930 120 A HA -0.118 4.241 4.320 0.065 0.000 0.217 120 A C 2.128 179.604 177.584 -0.179 0.000 1.175 120 A CA 0.901 52.818 52.037 -0.201 0.000 0.627 120 A CB -0.470 18.476 19.000 -0.089 0.000 0.815 120 A HN 0.132 nan 8.150 nan 0.000 0.443 121 L N -1.018 120.091 121.223 -0.190 0.000 2.217 121 L HA -0.104 4.275 4.340 0.065 0.000 0.211 121 L C 2.937 179.685 176.870 -0.204 0.000 1.107 121 L CA 0.795 55.465 54.840 -0.282 0.000 0.783 121 L CB -0.443 41.319 42.059 -0.495 0.000 0.919 121 L HN 0.441 nan 8.230 nan 0.000 0.442 122 A N 0.186 122.916 122.820 -0.149 0.000 1.968 122 A HA -0.084 4.275 4.320 0.065 0.000 0.217 122 A C 2.177 179.712 177.584 -0.082 0.000 1.169 122 A CA 0.988 52.971 52.037 -0.090 0.000 0.638 122 A CB -0.402 18.549 19.000 -0.082 0.000 0.812 122 A HN 0.317 nan 8.150 nan 0.000 0.446 123 I N -0.571 119.921 120.570 -0.130 0.000 2.252 123 I HA -0.182 4.027 4.170 0.065 0.000 0.245 123 I C 2.263 178.352 176.117 -0.046 0.000 1.102 123 I CA 0.889 62.110 61.300 -0.131 0.000 1.385 123 I CB -0.135 37.724 38.000 -0.234 0.000 1.064 123 I HN 0.140 nan 8.210 nan 0.000 0.414 124 V N 0.566 120.460 119.914 -0.035 0.000 2.427 124 V HA -0.273 3.886 4.120 0.065 0.000 0.248 124 V C 2.021 178.184 176.094 0.116 0.000 1.051 124 V CA 1.829 64.164 62.300 0.058 0.000 1.048 124 V CB -0.635 31.215 31.823 0.045 0.000 0.666 124 V HN 0.393 nan 8.190 nan 0.000 0.456 125 D N 0.575 121.028 120.400 0.088 0.000 2.117 125 D HA -0.114 4.565 4.640 0.065 0.000 0.197 125 D C 2.243 178.585 176.300 0.071 0.000 0.987 125 D CA 1.670 55.735 54.000 0.108 0.000 0.829 125 D CB -0.295 40.574 40.800 0.114 0.000 0.961 125 D HN 0.435 nan 8.370 nan 0.000 0.460 126 A N 0.280 123.131 122.820 0.052 0.000 1.972 126 A HA -0.162 4.197 4.320 0.065 0.000 0.219 126 A C 2.045 179.676 177.584 0.079 0.000 1.169 126 A CA 0.853 52.914 52.037 0.040 0.000 0.635 126 A CB -0.821 18.182 19.000 0.004 0.000 0.810 126 A HN 0.233 nan 8.150 nan 0.000 0.446 127 F N 1.059 120.979 119.950 -0.050 0.000 2.113 127 F HA -0.122 4.440 4.527 0.059 0.000 0.297 127 F C 2.169 177.946 175.800 -0.039 0.000 1.103 127 F CA 1.976 59.947 58.000 -0.049 0.000 1.248 127 F CB -0.257 38.708 39.000 -0.059 0.000 0.999 127 F HN 0.120 nan 8.300 nan 0.000 0.475 128 V N -1.890 117.932 119.914 -0.153 0.000 3.461 128 V HA 0.047 4.206 4.120 0.065 0.000 0.267 128 V C 1.511 177.532 176.094 -0.122 0.000 1.186 128 V CA 1.643 63.779 62.300 -0.272 0.000 1.154 128 V CB -1.307 30.324 31.823 -0.320 0.000 0.802 128 V HN 0.517 nan 8.190 nan 0.000 0.474 129 T N -4.009 110.512 114.554 -0.054 0.000 2.985 129 T HA 0.185 4.574 4.350 0.065 0.000 0.254 129 T C 0.781 175.471 174.700 -0.017 0.000 1.021 129 T CA 0.410 62.506 62.100 -0.006 0.000 0.957 129 T CB -0.150 68.734 68.868 0.028 0.000 1.047 129 T HN 0.399 nan 8.240 nan 0.000 0.511 130 T N 5.610 120.143 114.554 -0.034 0.000 2.749 130 T HA 0.444 4.833 4.350 0.065 0.000 0.295 130 T C -2.493 172.206 174.700 -0.003 0.000 0.936 130 T CA -0.981 61.112 62.100 -0.011 0.000 1.060 130 T CB 1.210 70.078 68.868 0.000 0.000 0.904 130 T HN 0.261 nan 8.240 nan 0.000 0.500 131 P HA 0.101 nan 4.420 nan 0.000 0.277 131 P C -0.388 176.997 177.300 0.141 0.000 1.240 131 P CA -0.863 62.273 63.100 0.060 0.000 0.798 131 P CB 0.890 32.606 31.700 0.028 0.000 0.979 132 W N 3.541 124.829 121.300 -0.020 0.000 2.356 132 W HA 0.075 4.770 4.660 0.058 0.000 0.311 132 W C 0.811 177.347 176.519 0.028 0.000 1.328 132 W CA -0.224 57.123 57.345 0.003 0.000 1.251 132 W CB 0.758 30.218 29.460 -0.000 0.000 1.280 132 W HN 0.508 nan 8.180 nan 0.000 0.524 133 S N 4.486 119.949 115.700 -0.394 0.000 2.423 133 S HA -0.205 4.304 4.470 0.065 0.000 0.231 133 S C 1.014 175.120 174.600 -0.823 0.000 1.014 133 S CA 1.388 59.300 58.200 -0.481 0.000 0.965 133 S CB -0.245 62.839 63.200 -0.194 0.000 0.785 133 S HN 0.728 nan 8.310 nan 0.000 0.495 134 K N 0.230 119.551 120.400 -1.799 0.000 3.274 134 K HA -0.165 4.194 4.320 0.065 0.000 0.300 134 K C 0.335 176.618 176.600 -0.529 0.000 1.230 134 K CA 0.409 55.988 56.287 -1.179 0.000 0.884 134 K CB -2.741 29.397 32.500 -0.603 0.000 1.242 134 K HN 0.675 nan 8.250 nan 0.000 0.467 135 A N 1.269 123.821 122.820 -0.447 0.000 2.425 135 A HA 0.054 4.413 4.320 0.065 0.000 0.242 135 A C 1.483 178.979 177.584 -0.147 0.000 1.077 135 A CA 0.448 52.346 52.037 -0.231 0.000 0.781 135 A CB 0.587 19.451 19.000 -0.227 0.000 1.020 135 A HN 0.398 nan 8.150 nan 0.000 0.494 136 Q N 0.696 120.418 119.800 -0.131 0.000 2.050 136 Q HA -0.232 4.147 4.340 0.065 0.000 0.202 136 Q C 2.152 178.120 176.000 -0.053 0.000 0.980 136 Q CA 2.155 57.919 55.803 -0.066 0.000 0.840 136 Q CB -0.174 28.523 28.738 -0.067 0.000 0.898 136 Q HN 0.868 nan 8.270 nan 0.000 0.424 137 R N -1.127 119.282 120.500 -0.152 0.000 2.115 137 R HA -0.150 4.229 4.340 0.065 0.000 0.230 137 R C 1.786 178.063 176.300 -0.038 0.000 1.111 137 R CA 1.494 57.513 56.100 -0.136 0.000 0.976 137 R CB -0.651 29.514 30.300 -0.226 0.000 0.870 137 R HN 0.386 nan 8.270 nan 0.000 0.445 138 H N 0.703 119.808 119.070 0.059 0.000 2.357 138 H HA -0.081 4.502 4.556 0.045 0.000 0.301 138 H C 2.009 177.511 175.328 0.290 0.000 1.082 138 H CA 1.802 57.961 56.048 0.185 0.000 1.342 138 H CB -0.236 29.696 29.762 0.284 0.000 1.389 138 H HN 0.279 nan 8.280 nan 0.000 0.511 139 Q N 1.257 121.307 119.800 0.416 0.000 2.167 139 Q HA -0.077 4.302 4.340 0.065 0.000 0.202 139 Q C 2.428 178.539 176.000 0.184 0.000 0.970 139 Q CA 1.161 57.173 55.803 0.348 0.000 0.855 139 Q CB -0.033 28.888 28.738 0.305 0.000 0.911 139 Q HN 0.293 nan 8.270 nan 0.000 0.438 140 R N -0.582 119.995 120.500 0.130 0.000 2.092 140 R HA -0.064 4.315 4.340 0.065 0.000 0.231 140 R C 2.052 178.401 176.300 0.083 0.000 1.119 140 R CA 1.437 57.586 56.100 0.082 0.000 0.970 140 R CB 0.050 30.378 30.300 0.047 0.000 0.864 140 R HN 0.172 nan 8.270 nan 0.000 0.440 141 R N -0.214 120.348 120.500 0.102 0.000 2.090 141 R HA 0.017 4.396 4.340 0.065 0.000 0.228 141 R C 2.228 178.577 176.300 0.082 0.000 1.110 141 R CA 1.171 57.326 56.100 0.090 0.000 0.973 141 R CB -0.162 30.205 30.300 0.110 0.000 0.869 141 R HN 0.237 nan 8.270 nan 0.000 0.440 142 I N 0.857 121.481 120.570 0.091 0.000 2.286 142 I HA -0.251 3.958 4.170 0.065 0.000 0.248 142 I C 1.254 177.401 176.117 0.050 0.000 1.115 142 I CA 1.252 62.582 61.300 0.049 0.000 1.392 142 I CB -0.124 37.882 38.000 0.010 0.000 1.065 142 I HN 0.090 nan 8.210 nan 0.000 0.418 143 D N 0.617 121.056 120.400 0.065 0.000 2.183 143 D HA -0.062 4.617 4.640 0.065 0.000 0.203 143 D C 2.231 178.567 176.300 0.060 0.000 0.969 143 D CA 1.107 55.142 54.000 0.058 0.000 0.842 143 D CB -0.063 40.774 40.800 0.061 0.000 0.957 143 D HN 0.295 nan 8.370 nan 0.000 0.484 144 I N 0.210 120.818 120.570 0.064 0.000 2.252 144 I HA -0.214 3.995 4.170 0.065 0.000 0.245 144 I C 2.158 178.331 176.117 0.094 0.000 1.102 144 I CA 0.528 61.868 61.300 0.068 0.000 1.385 144 I CB -0.006 38.026 38.000 0.053 0.000 1.064 144 I HN 0.019 nan 8.210 nan 0.000 0.414 145 L N 0.906 122.182 121.223 0.088 0.000 2.156 145 L HA -0.041 4.338 4.340 0.065 0.000 0.208 145 L C 2.437 179.394 176.870 0.145 0.000 1.095 145 L CA 1.892 56.806 54.840 0.123 0.000 0.770 145 L CB -0.701 41.409 42.059 0.086 0.000 0.914 145 L HN 0.160 nan 8.230 nan 0.000 0.439 146 A N -0.968 121.904 122.820 0.086 0.000 1.968 146 A HA -0.167 4.192 4.320 0.065 0.000 0.217 146 A C 2.210 179.821 177.584 0.044 0.000 1.169 146 A CA 1.377 53.446 52.037 0.053 0.000 0.638 146 A CB -0.497 18.519 19.000 0.027 0.000 0.812 146 A HN 0.494 nan 8.150 nan 0.000 0.446 147 E N -1.078 119.162 120.200 0.067 0.000 2.152 147 E HA -0.175 4.214 4.350 0.065 0.000 0.192 147 E C 1.629 178.275 176.600 0.077 0.000 0.983 147 E CA 1.316 57.749 56.400 0.055 0.000 0.818 147 E CB -0.527 29.212 29.700 0.063 0.000 0.758 147 E HN 0.705 nan 8.360 nan 0.000 0.467 148 Y N 0.844 121.157 120.300 0.022 0.000 2.314 148 Y HA -0.037 4.553 4.550 0.066 0.000 0.293 148 Y C 1.870 177.800 175.900 0.050 0.000 1.129 148 Y CA 1.674 59.805 58.100 0.051 0.000 1.201 148 Y CB 0.168 38.669 38.460 0.069 0.000 0.999 148 Y HN 0.066 nan 8.280 nan 0.000 0.541 149 E N -0.044 120.114 120.200 -0.071 0.000 2.150 149 E HA -0.220 4.169 4.350 0.065 0.000 0.193 149 E C 2.223 178.616 176.600 -0.345 0.000 0.985 149 E CA 0.741 57.028 56.400 -0.189 0.000 0.814 149 E CB -0.063 29.613 29.700 -0.041 0.000 0.752 149 E HN 0.439 nan 8.360 nan 0.000 0.466 150 R N 0.083 120.445 120.500 -0.231 0.000 2.075 150 R HA -0.067 4.312 4.340 0.065 0.000 0.226 150 R C 2.202 178.343 176.300 -0.264 0.000 1.114 150 R CA 1.794 57.768 56.100 -0.209 0.000 0.972 150 R CB 0.096 30.334 30.300 -0.104 0.000 0.869 150 R HN 0.184 nan 8.270 nan 0.000 0.437 151 T N -4.522 109.893 114.554 -0.232 0.000 3.001 151 T HA 0.096 4.485 4.350 0.065 0.000 0.251 151 T C 0.229 174.845 174.700 -0.139 0.000 1.040 151 T CA 0.017 62.025 62.100 -0.154 0.000 0.985 151 T CB -0.092 68.747 68.868 -0.049 0.000 1.011 151 T HN 0.513 nan 8.240 nan 0.000 0.509 152 H N 1.514 120.390 119.070 -0.323 0.000 2.776 152 H HA -0.122 4.473 4.556 0.064 0.000 0.300 152 H C -0.649 174.629 175.328 -0.083 0.000 1.161 152 H CA 0.487 56.255 56.048 -0.466 0.000 1.147 152 H CB -1.385 28.197 29.762 -0.299 0.000 1.366 152 H HN 0.607 nan 8.280 nan 0.000 0.397 153 E N 0.754 121.045 120.200 0.153 0.000 2.046 153 E HA 0.472 4.861 4.350 0.065 0.000 0.279 153 E C 0.051 176.853 176.600 0.337 0.000 0.989 153 E CA -0.127 56.395 56.400 0.204 0.000 0.798 153 E CB 1.143 30.912 29.700 0.115 0.000 1.086 153 E HN 0.424 nan 8.360 nan 0.000 0.399 154 A N 5.820 128.821 122.820 0.302 0.000 2.545 154 A HA 0.148 4.507 4.320 0.065 0.000 0.253 154 A C -1.829 175.806 177.584 0.085 0.000 1.074 154 A CA -1.013 51.117 52.037 0.156 0.000 0.760 154 A CB -0.414 18.624 19.000 0.064 0.000 1.005 154 A HN 0.383 nan 8.150 nan 0.000 0.506 155 P HA 0.284 nan 4.420 nan 0.000 0.271 155 P C -2.499 174.809 177.300 0.013 0.000 1.216 155 P CA -0.975 62.147 63.100 0.037 0.000 0.776 155 P CB -0.142 31.575 31.700 0.028 0.000 0.881 156 P HA 0.091 nan 4.420 nan 0.000 0.271 156 P C -0.306 176.996 177.300 0.003 0.000 1.216 156 P CA -0.093 63.014 63.100 0.011 0.000 0.771 156 P CB 0.469 32.178 31.700 0.015 0.000 0.864 157 V N 5.768 125.681 119.914 -0.001 0.000 2.572 157 V HA 0.069 4.228 4.120 0.065 0.000 0.291 157 V C -1.668 174.427 176.094 0.002 0.000 1.039 157 V CA -1.052 61.246 62.300 -0.003 0.000 1.055 157 V CB -0.178 31.642 31.823 -0.005 0.000 0.969 157 V HN 0.603 nan 8.190 nan 0.000 0.482 158 P HA 0.246 nan 4.420 nan 0.000 0.255 158 P C 0.463 177.765 177.300 0.003 0.000 1.173 158 P CA 1.606 64.709 63.100 0.004 0.000 0.780 158 P CB -0.282 31.420 31.700 0.004 0.000 0.758 159 G N 0.000 108.802 108.800 0.004 0.000 5.446 159 G HA2 0.000 3.999 3.960 0.065 0.000 0.244 159 G HA3 0.000 3.999 3.960 0.065 0.000 0.244 159 G CA 0.000 45.102 45.100 0.004 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925