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 2opt_1_A DATA FIRST_RESID 27 DATA SEQUENCE AMAPLTQDRI VVTALGILDA EGLDALSMRR LAQELKTGHA SLYAHVGNRD DATA SEQUENCE ELLDLVFDIV LTEVEVPEPE PGRWAEQVKE MCRSLRRMFL AHRDLARIAI DATA SEQUENCE DRVPLGPNGM VGMERTMNLL RSGGLHDELA AYGGDLLSTF VTAEALEQSS DATA SEQUENCE RXXXXXXXXX XAGVFADQLH GYLKSLPATS FPNLVHLAGP ITSLDSDRRF DATA SEQUENCE ELGLEIIIAG LLAGAGEAA 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.579 177.584 -0.009 0.000 1.274 27 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 27 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 28 M N 1.214 120.809 119.600 -0.009 0.000 2.364 28 M HA 0.698 5.169 4.480 -0.014 0.000 0.342 28 M C 0.416 176.709 176.300 -0.013 0.000 1.601 28 M CA 0.048 55.341 55.300 -0.012 0.000 1.156 28 M CB -1.593 31.001 32.600 -0.011 0.000 1.912 28 M HN 2.089 nan 8.290 nan 0.000 0.460 29 A N 5.205 128.015 122.820 -0.017 0.000 2.371 29 A HA 0.743 5.055 4.320 -0.014 0.000 0.257 29 A C -1.689 175.881 177.584 -0.023 0.000 1.089 29 A CA -1.323 50.703 52.037 -0.018 0.000 0.794 29 A CB -0.613 18.374 19.000 -0.022 0.000 1.029 29 A HN 0.877 nan 8.150 nan 0.000 0.488 30 P HA 0.136 nan 4.420 nan 0.000 0.265 30 P C -0.400 176.863 177.300 -0.060 0.000 1.187 30 P CA -0.237 62.853 63.100 -0.017 0.000 0.766 30 P CB 0.126 31.831 31.700 0.007 0.000 0.820 31 L N 2.999 124.160 121.223 -0.104 0.000 2.514 31 L HA 0.130 4.462 4.340 -0.014 0.000 0.280 31 L C 1.009 177.657 176.870 -0.370 0.000 1.223 31 L CA 1.169 55.865 54.840 -0.240 0.000 0.864 31 L CB -0.291 41.577 42.059 -0.317 0.000 1.118 31 L HN 0.580 nan 8.230 nan 0.000 0.494 32 T N -0.098 114.264 114.554 -0.320 0.000 2.930 32 T HA 0.298 4.640 4.350 -0.014 0.000 0.290 32 T C 0.556 175.099 174.700 -0.262 0.000 1.052 32 T CA -0.609 61.336 62.100 -0.258 0.000 1.017 32 T CB 1.266 70.079 68.868 -0.092 0.000 1.137 32 T HN 0.619 nan 8.240 nan 0.000 0.511 33 Q N 0.177 119.922 119.800 -0.091 0.000 2.061 33 Q HA -0.233 4.099 4.340 -0.014 0.000 0.204 33 Q C 1.582 177.555 176.000 -0.044 0.000 0.984 33 Q CA 2.446 58.239 55.803 -0.017 0.000 0.846 33 Q CB -0.353 28.418 28.738 0.055 0.000 0.902 33 Q HN 0.881 nan 8.270 nan 0.000 0.421 34 D N -0.458 119.918 120.400 -0.040 0.000 2.117 34 D HA -0.210 4.422 4.640 -0.014 0.000 0.197 34 D C 1.971 178.243 176.300 -0.046 0.000 0.987 34 D CA 1.384 55.361 54.000 -0.038 0.000 0.829 34 D CB -0.057 40.724 40.800 -0.032 0.000 0.961 34 D HN 0.106 nan 8.370 nan 0.000 0.460 35 R N 0.387 120.850 120.500 -0.062 0.000 2.090 35 R HA 0.057 4.389 4.340 -0.014 0.000 0.228 35 R C 2.202 178.469 176.300 -0.054 0.000 1.110 35 R CA 1.121 57.187 56.100 -0.057 0.000 0.973 35 R CB -0.807 29.451 30.300 -0.070 0.000 0.869 35 R HN 0.305 nan 8.270 nan 0.000 0.440 36 I N -0.128 120.400 120.570 -0.071 0.000 2.179 36 I HA -0.263 3.899 4.170 -0.014 0.000 0.242 36 I C 2.034 178.133 176.117 -0.030 0.000 1.088 36 I CA 1.328 62.596 61.300 -0.053 0.000 1.357 36 I CB -0.289 37.675 38.000 -0.060 0.000 1.051 36 I HN -0.020 nan 8.210 nan 0.000 0.409 37 V N 0.237 120.134 119.914 -0.030 0.000 2.427 37 V HA -0.211 3.901 4.120 -0.014 0.000 0.248 37 V C 2.411 178.490 176.094 -0.024 0.000 1.051 37 V CA 1.357 63.643 62.300 -0.023 0.000 1.048 37 V CB -0.339 31.468 31.823 -0.025 0.000 0.666 37 V HN 0.240 nan 8.190 nan 0.000 0.456 38 V N -0.055 119.844 119.914 -0.026 0.000 2.343 38 V HA -0.271 3.841 4.120 -0.014 0.000 0.247 38 V C 2.592 178.679 176.094 -0.011 0.000 1.051 38 V CA 2.654 64.941 62.300 -0.020 0.000 1.036 38 V CB -0.929 30.882 31.823 -0.020 0.000 0.654 38 V HN 0.612 nan 8.190 nan 0.000 0.451 39 T N 0.406 114.952 114.554 -0.013 0.000 2.684 39 T HA -0.196 4.146 4.350 -0.014 0.000 0.267 39 T C 2.066 176.766 174.700 0.000 0.000 1.036 39 T CA 1.696 63.792 62.100 -0.006 0.000 1.148 39 T CB -0.473 68.389 68.868 -0.011 0.000 0.863 39 T HN 0.577 nan 8.240 nan 0.000 0.436 40 A N 1.332 124.151 122.820 -0.002 0.000 1.908 40 A HA -0.053 4.259 4.320 -0.014 0.000 0.218 40 A C 2.246 179.834 177.584 0.007 0.000 1.181 40 A CA 1.455 53.495 52.037 0.004 0.000 0.627 40 A CB -0.879 18.122 19.000 0.002 0.000 0.818 40 A HN 0.417 nan 8.150 nan 0.000 0.445 41 L N 0.158 121.381 121.223 0.000 0.000 2.131 41 L HA -0.033 4.299 4.340 -0.014 0.000 0.210 41 L C 2.316 179.208 176.870 0.035 0.000 1.092 41 L CA 2.194 57.036 54.840 0.004 0.000 0.759 41 L CB -0.962 41.078 42.059 -0.031 0.000 0.903 41 L HN 0.299 nan 8.230 nan 0.000 0.435 42 G N -0.437 108.380 108.800 0.028 0.000 2.402 42 G HA2 -0.219 3.733 3.960 -0.014 0.000 0.216 42 G HA3 -0.219 3.733 3.960 -0.014 0.000 0.216 42 G C 1.609 176.527 174.900 0.030 0.000 1.162 42 G CA 1.062 46.182 45.100 0.033 0.000 0.777 42 G HN 0.464 nan 8.290 nan 0.000 0.539 43 I N 0.206 120.789 120.570 0.022 0.000 2.142 43 I HA -0.121 4.040 4.170 -0.014 0.000 0.240 43 I C 2.713 178.845 176.117 0.025 0.000 1.078 43 I CA 0.585 61.897 61.300 0.019 0.000 1.343 43 I CB -0.258 37.751 38.000 0.015 0.000 1.046 43 I HN 0.092 nan 8.210 nan 0.000 0.405 44 L N 0.505 121.746 121.223 0.030 0.000 1.997 44 L HA -0.329 4.003 4.340 -0.014 0.000 0.216 44 L C 2.240 179.142 176.870 0.053 0.000 1.074 44 L CA 1.869 56.732 54.840 0.039 0.000 0.763 44 L CB -0.662 41.423 42.059 0.044 0.000 0.890 44 L HN 0.346 nan 8.230 nan 0.000 0.434 45 D N -0.514 119.930 120.400 0.073 0.000 2.144 45 D HA -0.146 4.485 4.640 -0.014 0.000 0.199 45 D C 1.974 178.297 176.300 0.037 0.000 0.984 45 D CA 1.520 55.568 54.000 0.080 0.000 0.834 45 D CB 0.111 40.973 40.800 0.104 0.000 0.955 45 D HN 0.417 nan 8.370 nan 0.000 0.465 46 A N -0.209 122.628 122.820 0.028 0.000 2.044 46 A HA 0.060 4.372 4.320 -0.014 0.000 0.213 46 A C 1.612 179.203 177.584 0.011 0.000 1.169 46 A CA 0.564 52.609 52.037 0.014 0.000 0.724 46 A CB 0.271 19.279 19.000 0.012 0.000 0.840 46 A HN 0.111 nan 8.150 nan 0.000 0.463 47 E N -1.815 118.393 120.200 0.014 0.000 2.639 47 E HA 0.381 4.723 4.350 -0.014 0.000 0.225 47 E C 0.470 177.074 176.600 0.008 0.000 0.921 47 E CA 0.157 56.562 56.400 0.008 0.000 1.184 47 E CB 1.087 30.792 29.700 0.008 0.000 1.160 47 E HN 0.651 nan 8.360 nan 0.000 0.547 48 G N 1.408 110.216 108.800 0.013 0.000 2.707 48 G HA2 -0.242 3.709 3.960 -0.014 0.000 0.686 48 G HA3 -0.242 3.709 3.960 -0.014 0.000 0.686 48 G C 0.128 175.034 174.900 0.009 0.000 1.315 48 G CA -0.296 44.811 45.100 0.011 0.000 0.832 48 G HN 0.079 nan 8.290 nan 0.000 0.573 49 L N 0.024 121.250 121.223 0.006 0.000 2.131 49 L HA 0.069 4.401 4.340 -0.014 0.000 0.210 49 L C 2.233 179.103 176.870 0.000 0.000 1.092 49 L CA 2.976 57.818 54.840 0.003 0.000 0.759 49 L CB -0.403 41.653 42.059 -0.006 0.000 0.903 49 L HN 0.625 nan 8.230 nan 0.000 0.435 50 D N -0.516 119.883 120.400 -0.003 0.000 2.234 50 D HA -0.006 4.625 4.640 -0.014 0.000 0.205 50 D C 2.165 178.466 176.300 0.001 0.000 0.962 50 D CA 1.154 55.152 54.000 -0.003 0.000 0.855 50 D CB 0.001 40.797 40.800 -0.007 0.000 0.951 50 D HN 0.450 nan 8.370 nan 0.000 0.500 51 A N 0.402 123.223 122.820 0.003 0.000 2.121 51 A HA -0.065 4.247 4.320 -0.014 0.000 0.218 51 A C 1.195 178.784 177.584 0.008 0.000 1.154 51 A CA 0.224 52.264 52.037 0.005 0.000 0.679 51 A CB -0.300 18.703 19.000 0.006 0.000 0.795 51 A HN 0.189 nan 8.150 nan 0.000 0.458 52 L N 1.933 123.161 121.223 0.009 0.000 2.358 52 L HA 0.357 4.689 4.340 -0.014 0.000 0.274 52 L C 0.316 177.194 176.870 0.014 0.000 1.136 52 L CA -0.103 54.744 54.840 0.012 0.000 0.970 52 L CB -0.141 41.926 42.059 0.013 0.000 1.314 52 L HN 0.265 nan 8.230 nan 0.000 0.427 53 S N 3.379 119.088 115.700 0.016 0.000 2.681 53 S HA 0.449 4.911 4.470 -0.014 0.000 0.299 53 S C 1.137 175.753 174.600 0.027 0.000 1.113 53 S CA -0.912 57.300 58.200 0.019 0.000 1.013 53 S CB 1.399 64.609 63.200 0.016 0.000 1.076 53 S HN 0.436 nan 8.310 nan 0.000 0.534 54 M N 0.923 120.544 119.600 0.036 0.000 2.159 54 M HA 0.017 4.489 4.480 -0.014 0.000 0.263 54 M C 2.146 178.478 176.300 0.053 0.000 1.063 54 M CA 1.403 56.734 55.300 0.052 0.000 1.110 54 M CB -1.526 31.117 32.600 0.073 0.000 1.374 54 M HN 0.787 nan 8.290 nan 0.000 0.411 55 R N -0.335 120.190 120.500 0.042 0.000 2.073 55 R HA -0.180 4.152 4.340 -0.014 0.000 0.234 55 R C 2.329 178.650 176.300 0.035 0.000 1.134 55 R CA 1.620 57.744 56.100 0.040 0.000 0.952 55 R CB -0.272 30.044 30.300 0.026 0.000 0.850 55 R HN 0.155 nan 8.270 nan 0.000 0.433 56 R N 1.050 121.566 120.500 0.027 0.000 2.081 56 R HA -0.124 4.208 4.340 -0.014 0.000 0.235 56 R C 2.028 178.342 176.300 0.022 0.000 1.131 56 R CA 1.290 57.403 56.100 0.021 0.000 0.960 56 R CB -0.861 29.449 30.300 0.016 0.000 0.856 56 R HN 0.187 nan 8.270 nan 0.000 0.436 57 L N 0.208 121.447 121.223 0.026 0.000 2.056 57 L HA 0.101 4.432 4.340 -0.014 0.000 0.207 57 L C 2.103 178.989 176.870 0.027 0.000 1.078 57 L CA 2.214 57.068 54.840 0.024 0.000 0.749 57 L CB -1.098 40.976 42.059 0.026 0.000 0.901 57 L HN 0.262 nan 8.230 nan 0.000 0.433 58 A N -1.030 121.815 122.820 0.041 0.000 1.902 58 A HA -0.281 4.030 4.320 -0.014 0.000 0.217 58 A C 2.311 179.914 177.584 0.032 0.000 1.181 58 A CA 1.736 53.800 52.037 0.045 0.000 0.623 58 A CB -0.724 18.321 19.000 0.074 0.000 0.818 58 A HN 0.667 nan 8.150 nan 0.000 0.443 59 Q N -0.661 119.157 119.800 0.031 0.000 2.061 59 Q HA -0.285 4.047 4.340 -0.014 0.000 0.204 59 Q C 1.987 177.996 176.000 0.014 0.000 0.984 59 Q CA 2.139 57.955 55.803 0.022 0.000 0.846 59 Q CB -0.194 28.556 28.738 0.021 0.000 0.902 59 Q HN 0.606 nan 8.270 nan 0.000 0.421 60 E N 0.194 120.401 120.200 0.013 0.000 2.110 60 E HA -0.114 4.227 4.350 -0.014 0.000 0.193 60 E C 1.795 178.396 176.600 0.002 0.000 0.988 60 E CA 1.040 57.444 56.400 0.007 0.000 0.804 60 E CB -0.079 29.625 29.700 0.007 0.000 0.745 60 E HN 0.460 nan 8.360 nan 0.000 0.458 61 L N -0.355 120.869 121.223 0.002 0.000 2.418 61 L HA 0.104 4.436 4.340 -0.014 0.000 0.218 61 L C 0.444 177.311 176.870 -0.005 0.000 1.125 61 L CA 0.245 55.082 54.840 -0.006 0.000 0.835 61 L CB -0.058 41.995 42.059 -0.009 0.000 0.953 61 L HN 0.011 nan 8.230 nan 0.000 0.454 62 K N 0.269 120.670 120.400 0.002 0.000 3.162 62 K HA -0.174 4.138 4.320 -0.014 0.000 0.268 62 K C 0.077 176.677 176.600 -0.001 0.000 1.062 62 K CA 0.722 57.010 56.287 0.002 0.000 0.769 62 K CB -1.457 31.042 32.500 -0.002 0.000 1.274 62 K HN 0.296 nan 8.250 nan 0.000 0.478 63 T N -1.671 112.884 114.554 0.003 0.000 2.888 63 T HA 0.718 5.059 4.350 -0.014 0.000 0.288 63 T C 0.312 175.010 174.700 -0.004 0.000 1.063 63 T CA -0.114 61.984 62.100 -0.003 0.000 1.010 63 T CB 1.461 70.329 68.868 0.000 0.000 1.214 63 T HN 0.312 nan 8.240 nan 0.000 0.533 64 G N 0.078 108.858 108.800 -0.034 0.000 2.537 64 G HA2 0.311 4.263 3.960 -0.014 0.000 0.273 64 G HA3 0.311 4.263 3.960 -0.014 0.000 0.273 64 G C 1.013 175.878 174.900 -0.058 0.000 1.189 64 G CA -0.235 44.800 45.100 -0.108 0.000 0.881 64 G HN 0.963 nan 8.290 nan 0.000 0.535 65 H N -0.173 118.925 119.070 0.047 0.000 2.457 65 H HA -0.009 4.538 4.556 -0.014 0.000 0.294 65 H C 2.268 177.652 175.328 0.095 0.000 1.064 65 H CA 1.033 57.120 56.048 0.064 0.000 1.330 65 H CB -0.237 29.549 29.762 0.041 0.000 1.395 65 H HN 0.437 nan 8.280 nan 0.000 0.541 66 A N 1.990 124.804 122.820 -0.011 0.000 1.855 66 A HA -0.184 4.128 4.320 -0.014 0.000 0.215 66 A C 2.785 180.449 177.584 0.133 0.000 1.191 66 A CA 2.053 54.143 52.037 0.089 0.000 0.613 66 A CB -0.816 18.181 19.000 -0.005 0.000 0.829 66 A HN 0.610 nan 8.150 nan 0.000 0.442 67 S N -0.394 115.359 115.700 0.088 0.000 2.423 67 S HA -0.114 4.348 4.470 -0.014 0.000 0.231 67 S C 1.825 176.565 174.600 0.234 0.000 1.014 67 S CA 1.355 59.646 58.200 0.151 0.000 0.965 67 S CB -0.545 62.720 63.200 0.110 0.000 0.785 67 S HN 0.406 nan 8.310 nan 0.000 0.495 68 L N 0.487 121.814 121.223 0.173 0.000 2.027 68 L HA 0.086 4.418 4.340 -0.014 0.000 0.206 68 L C 2.313 179.292 176.870 0.181 0.000 1.074 68 L CA 1.749 56.686 54.840 0.162 0.000 0.745 68 L CB -1.133 41.006 42.059 0.133 0.000 0.898 68 L HN 0.373 nan 8.230 nan 0.000 0.433 69 Y N 0.182 120.539 120.300 0.095 0.000 2.242 69 Y HA -0.108 4.434 4.550 -0.013 0.000 0.291 69 Y C 2.392 178.318 175.900 0.044 0.000 1.137 69 Y CA 1.440 59.583 58.100 0.071 0.000 1.181 69 Y CB -0.534 37.967 38.460 0.069 0.000 0.989 69 Y HN 0.265 nan 8.280 nan 0.000 0.527 70 A N -0.470 122.474 122.820 0.207 0.000 1.958 70 A HA -0.296 4.016 4.320 -0.014 0.000 0.221 70 A C 1.734 179.213 177.584 -0.175 0.000 1.178 70 A CA 2.447 54.493 52.037 0.015 0.000 0.642 70 A CB -1.049 17.927 19.000 -0.039 0.000 0.816 70 A HN 0.724 nan 8.150 nan 0.000 0.453 71 H N -2.150 116.894 119.070 -0.044 0.000 2.451 71 H HA 0.143 4.691 4.556 -0.014 0.000 0.294 71 H C 1.711 176.980 175.328 -0.100 0.000 1.028 71 H CA 1.655 57.669 56.048 -0.057 0.000 1.349 71 H CB 0.486 30.231 29.762 -0.028 0.000 1.444 71 H HN 0.457 nan 8.280 nan 0.000 0.538 72 V N -4.060 115.831 119.914 -0.038 0.000 3.382 72 V HA 0.584 4.696 4.120 -0.014 0.000 0.296 72 V C 1.013 176.977 176.094 -0.217 0.000 1.529 72 V CA 0.305 62.553 62.300 -0.087 0.000 1.048 72 V CB 0.283 32.091 31.823 -0.026 0.000 0.878 72 V HN 0.554 nan 8.190 nan 0.000 0.442 73 G N 2.816 111.313 108.800 -0.505 0.000 2.553 73 G HA2 -0.274 3.678 3.960 -0.014 0.000 0.242 73 G HA3 -0.274 3.678 3.960 -0.014 0.000 0.242 73 G C -0.190 174.467 174.900 -0.405 0.000 1.277 73 G CA 0.273 44.892 45.100 -0.802 0.000 0.910 73 G HN 1.321 nan 8.290 nan 0.000 0.576 74 N N -0.299 118.338 118.700 -0.105 0.000 2.322 74 N HA 0.399 5.131 4.740 -0.014 0.000 0.270 74 N C 1.500 177.031 175.510 0.035 0.000 1.286 74 N CA 0.438 53.541 53.050 0.089 0.000 0.948 74 N CB 0.262 38.834 38.487 0.142 0.000 1.164 74 N HN 0.870 nan 8.380 nan 0.000 0.551 75 R N -1.055 119.476 120.500 0.050 0.000 2.092 75 R HA -0.105 4.226 4.340 -0.014 0.000 0.231 75 R C 0.443 176.755 176.300 0.019 0.000 1.119 75 R CA 1.445 57.564 56.100 0.031 0.000 0.970 75 R CB -0.272 30.047 30.300 0.030 0.000 0.864 75 R HN 0.589 nan 8.270 nan 0.000 0.440 76 D N 0.460 120.872 120.400 0.021 0.000 2.144 76 D HA -0.153 4.479 4.640 -0.014 0.000 0.199 76 D C 1.584 177.892 176.300 0.013 0.000 0.984 76 D CA 1.301 55.310 54.000 0.015 0.000 0.834 76 D CB -0.048 40.763 40.800 0.017 0.000 0.955 76 D HN 0.438 nan 8.370 nan 0.000 0.465 77 E N 0.323 120.524 120.200 0.002 0.000 2.107 77 E HA -0.080 4.262 4.350 -0.014 0.000 0.191 77 E C 2.109 178.705 176.600 -0.006 0.000 0.982 77 E CA -0.016 56.378 56.400 -0.010 0.000 0.809 77 E CB 0.037 29.708 29.700 -0.048 0.000 0.756 77 E HN 0.138 nan 8.360 nan 0.000 0.459 78 L N 1.252 122.470 121.223 -0.008 0.000 1.989 78 L HA -0.194 4.138 4.340 -0.014 0.000 0.211 78 L C 2.093 178.974 176.870 0.018 0.000 1.071 78 L CA 1.698 56.538 54.840 -0.000 0.000 0.749 78 L CB -0.619 41.442 42.059 0.004 0.000 0.890 78 L HN 0.252 nan 8.230 nan 0.000 0.431 79 L N -0.145 121.092 121.223 0.024 0.000 2.079 79 L HA -0.255 4.077 4.340 -0.014 0.000 0.210 79 L C 2.350 179.268 176.870 0.080 0.000 1.081 79 L CA 1.341 56.203 54.840 0.037 0.000 0.752 79 L CB -0.741 41.329 42.059 0.018 0.000 0.896 79 L HN 0.293 nan 8.230 nan 0.000 0.433 80 D N 0.168 120.614 120.400 0.077 0.000 2.149 80 D HA -0.167 4.464 4.640 -0.014 0.000 0.198 80 D C 2.352 178.718 176.300 0.109 0.000 0.990 80 D CA 1.234 55.308 54.000 0.124 0.000 0.839 80 D CB -0.076 40.769 40.800 0.075 0.000 0.948 80 D HN 0.313 nan 8.370 nan 0.000 0.460 81 L N 0.079 121.333 121.223 0.053 0.000 2.109 81 L HA -0.087 4.245 4.340 -0.014 0.000 0.207 81 L C 2.516 179.395 176.870 0.016 0.000 1.086 81 L CA 0.358 55.210 54.840 0.019 0.000 0.760 81 L CB -0.196 41.863 42.059 0.001 0.000 0.910 81 L HN -0.080 nan 8.230 nan 0.000 0.437 82 V N -0.359 119.578 119.914 0.039 0.000 2.358 82 V HA -0.299 3.813 4.120 -0.014 0.000 0.246 82 V C 2.298 178.436 176.094 0.073 0.000 1.047 82 V CA 1.720 64.035 62.300 0.026 0.000 1.035 82 V CB -0.587 31.253 31.823 0.028 0.000 0.658 82 V HN 0.330 nan 8.190 nan 0.000 0.452 83 F N 1.810 121.731 119.950 -0.049 0.000 2.095 83 F HA -0.212 4.307 4.527 -0.014 0.000 0.298 83 F C 2.125 177.886 175.800 -0.065 0.000 1.104 83 F CA 2.176 60.150 58.000 -0.045 0.000 1.232 83 F CB -0.711 38.285 39.000 -0.008 0.000 0.987 83 F HN 0.300 nan 8.300 nan 0.000 0.475 84 D N -0.130 120.171 120.400 -0.166 0.000 2.178 84 D HA -0.166 4.466 4.640 -0.014 0.000 0.202 84 D C 2.421 178.596 176.300 -0.208 0.000 0.974 84 D CA 1.073 54.898 54.000 -0.291 0.000 0.841 84 D CB -0.295 40.398 40.800 -0.178 0.000 0.953 84 D HN 0.437 nan 8.370 nan 0.000 0.478 85 I N -0.085 120.405 120.570 -0.132 0.000 2.315 85 I HA -0.195 3.967 4.170 -0.014 0.000 0.248 85 I C 1.966 177.996 176.117 -0.145 0.000 1.117 85 I CA 0.843 62.072 61.300 -0.119 0.000 1.404 85 I CB 0.100 38.048 38.000 -0.086 0.000 1.071 85 I HN 0.058 nan 8.210 nan 0.000 0.419 86 V N -1.636 118.166 119.914 -0.186 0.000 2.809 86 V HA -0.140 3.972 4.120 -0.014 0.000 0.256 86 V C 2.107 178.091 176.094 -0.182 0.000 1.080 86 V CA 1.066 63.230 62.300 -0.225 0.000 1.102 86 V CB -0.914 30.694 31.823 -0.359 0.000 0.705 86 V HN 0.346 nan 8.190 nan 0.000 0.475 87 L N 0.604 121.694 121.223 -0.222 0.000 2.362 87 L HA -0.114 4.218 4.340 -0.014 0.000 0.219 87 L C 2.762 179.539 176.870 -0.156 0.000 1.134 87 L CA 1.725 56.429 54.840 -0.228 0.000 0.807 87 L CB -0.915 40.954 42.059 -0.316 0.000 0.927 87 L HN 0.441 nan 8.230 nan 0.000 0.447 88 T N -0.194 114.282 114.554 -0.128 0.000 2.822 88 T HA -0.211 4.130 4.350 -0.014 0.000 0.270 88 T C 1.580 176.236 174.700 -0.073 0.000 1.064 88 T CA 1.491 63.537 62.100 -0.090 0.000 1.131 88 T CB -0.099 68.726 68.868 -0.072 0.000 0.858 88 T HN 0.467 nan 8.240 nan 0.000 0.483 89 E N 0.040 120.196 120.200 -0.074 0.000 2.347 89 E HA 0.022 4.363 4.350 -0.014 0.000 0.196 89 E C 0.253 176.816 176.600 -0.061 0.000 1.008 89 E CA 0.113 56.483 56.400 -0.050 0.000 0.852 89 E CB 0.242 29.929 29.700 -0.021 0.000 0.783 89 E HN 0.302 nan 8.360 nan 0.000 0.505 90 V N 2.568 122.433 119.914 -0.083 0.000 2.408 90 V HA 0.066 4.178 4.120 -0.014 0.000 0.267 90 V C 0.248 176.308 176.094 -0.057 0.000 1.047 90 V CA -0.190 62.064 62.300 -0.077 0.000 0.937 90 V CB 1.203 32.968 31.823 -0.097 0.000 0.999 90 V HN 0.064 nan 8.190 nan 0.000 0.472 91 E N 4.196 124.370 120.200 -0.042 0.000 2.109 91 E HA 0.353 4.695 4.350 -0.014 0.000 0.278 91 E C -1.266 175.315 176.600 -0.032 0.000 0.954 91 E CA -0.339 56.040 56.400 -0.034 0.000 0.779 91 E CB 1.835 31.518 29.700 -0.027 0.000 1.093 91 E HN 0.469 nan 8.360 nan 0.000 0.401 92 V N 7.624 127.519 119.914 -0.032 0.000 2.350 92 V HA 0.286 4.398 4.120 -0.014 0.000 0.276 92 V C -1.919 174.160 176.094 -0.026 0.000 1.028 92 V CA -1.587 60.694 62.300 -0.032 0.000 0.860 92 V CB 1.193 32.999 31.823 -0.029 0.000 0.990 92 V HN 0.563 nan 8.190 nan 0.000 0.453 93 P HA 0.230 nan 4.420 nan 0.000 0.274 93 P C -0.447 176.848 177.300 -0.009 0.000 1.237 93 P CA -0.447 62.642 63.100 -0.019 0.000 0.793 93 P CB 1.108 32.794 31.700 -0.023 0.000 0.977 94 E N 2.412 122.612 120.200 -0.000 0.000 2.384 94 E HA 0.171 4.513 4.350 -0.014 0.000 0.266 94 E C -2.076 174.536 176.600 0.021 0.000 1.012 94 E CA -1.787 54.619 56.400 0.011 0.000 0.901 94 E CB -0.784 28.922 29.700 0.010 0.000 0.967 94 E HN 0.276 nan 8.360 nan 0.000 0.435 95 P HA -0.000 nan 4.420 nan 0.000 0.264 95 P C -1.090 176.245 177.300 0.059 0.000 1.193 95 P CA 0.481 63.620 63.100 0.065 0.000 0.763 95 P CB 0.446 32.203 31.700 0.094 0.000 0.810 96 E N 4.746 124.985 120.200 0.065 0.000 2.114 96 E HA 0.262 4.604 4.350 -0.014 0.000 0.266 96 E C -2.229 174.418 176.600 0.079 0.000 0.896 96 E CA -2.297 54.138 56.400 0.057 0.000 0.750 96 E CB 0.578 30.303 29.700 0.041 0.000 1.121 96 E HN 0.335 nan 8.360 nan 0.000 0.413 97 P HA -0.065 nan 4.420 nan 0.000 0.261 97 P C 0.720 178.060 177.300 0.067 0.000 1.173 97 P CA 1.006 64.147 63.100 0.067 0.000 0.760 97 P CB 0.538 32.263 31.700 0.043 0.000 0.783 98 G N 3.232 112.081 108.800 0.081 0.000 2.205 98 G HA2 -0.308 3.644 3.960 -0.014 0.000 0.261 98 G HA3 -0.308 3.644 3.960 -0.014 0.000 0.261 98 G C 0.816 175.772 174.900 0.094 0.000 0.980 98 G CA -0.216 44.929 45.100 0.076 0.000 0.632 98 G HN 0.574 nan 8.290 nan 0.000 0.533 99 R N -1.235 119.332 120.500 0.112 0.000 2.613 99 R HA 0.239 4.571 4.340 -0.014 0.000 0.361 99 R C 1.573 177.954 176.300 0.134 0.000 1.072 99 R CA -0.101 56.059 56.100 0.099 0.000 1.089 99 R CB -0.105 30.228 30.300 0.055 0.000 1.343 99 R HN 0.455 nan 8.270 nan 0.000 0.571 100 W N 1.751 123.054 121.300 0.005 0.000 2.317 100 W HA -0.274 4.389 4.660 0.005 0.000 0.318 100 W C 2.021 178.541 176.519 0.003 0.000 1.227 100 W CA 2.530 59.878 57.345 0.004 0.000 1.269 100 W CB -0.114 29.347 29.460 0.002 0.000 1.155 100 W HN 0.164 nan 8.180 nan 0.000 0.484 101 A N -0.180 122.756 122.820 0.192 0.000 1.902 101 A HA -0.247 4.064 4.320 -0.014 0.000 0.217 101 A C 1.824 179.331 177.584 -0.129 0.000 1.181 101 A CA 2.136 54.175 52.037 0.005 0.000 0.623 101 A CB -1.059 18.036 19.000 0.159 0.000 0.818 101 A HN 0.423 nan 8.150 nan 0.000 0.443 102 E N -0.074 120.095 120.200 -0.051 0.000 2.208 102 E HA -0.147 4.195 4.350 -0.014 0.000 0.193 102 E C 2.048 178.591 176.600 -0.094 0.000 0.988 102 E CA 1.347 57.715 56.400 -0.053 0.000 0.828 102 E CB -0.267 29.427 29.700 -0.009 0.000 0.763 102 E HN 0.708 nan 8.360 nan 0.000 0.478 103 Q N -0.445 119.272 119.800 -0.139 0.000 2.123 103 Q HA -0.084 4.247 4.340 -0.014 0.000 0.199 103 Q C 2.190 178.053 176.000 -0.228 0.000 0.966 103 Q CA 1.450 57.160 55.803 -0.155 0.000 0.845 103 Q CB 0.171 28.823 28.738 -0.144 0.000 0.907 103 Q HN 0.248 nan 8.270 nan 0.000 0.439 104 V N 1.426 121.098 119.914 -0.403 0.000 2.261 104 V HA -0.287 3.825 4.120 -0.014 0.000 0.246 104 V C 2.081 178.053 176.094 -0.204 0.000 1.047 104 V CA 1.809 63.865 62.300 -0.407 0.000 1.015 104 V CB -0.540 30.849 31.823 -0.723 0.000 0.642 104 V HN 0.304 nan 8.190 nan 0.000 0.446 105 K N 0.018 120.318 120.400 -0.167 0.000 2.052 105 K HA -0.305 4.007 4.320 -0.014 0.000 0.215 105 K C 2.162 178.768 176.600 0.010 0.000 1.053 105 K CA 2.350 58.605 56.287 -0.053 0.000 0.934 105 K CB -0.331 32.148 32.500 -0.035 0.000 0.717 105 K HN 0.562 nan 8.250 nan 0.000 0.450 106 E N 0.501 120.687 120.200 -0.022 0.000 2.085 106 E HA -0.216 4.126 4.350 -0.014 0.000 0.194 106 E C 2.021 178.626 176.600 0.008 0.000 0.994 106 E CA 1.469 57.869 56.400 -0.000 0.000 0.801 106 E CB -0.098 29.589 29.700 -0.022 0.000 0.743 106 E HN 0.333 nan 8.360 nan 0.000 0.453 107 M N 0.324 119.911 119.600 -0.022 0.000 2.159 107 M HA -0.161 4.311 4.480 -0.014 0.000 0.263 107 M C 1.953 178.277 176.300 0.039 0.000 1.063 107 M CA 1.455 56.748 55.300 -0.013 0.000 1.110 107 M CB -0.135 32.436 32.600 -0.048 0.000 1.374 107 M HN 0.209 nan 8.290 nan 0.000 0.411 108 C N 0.579 119.927 119.300 0.081 0.000 2.457 108 C HA -0.017 4.434 4.460 -0.014 0.000 0.278 108 C C 2.687 177.866 174.990 0.314 0.000 1.309 108 C CA 0.713 59.857 59.018 0.211 0.000 1.735 108 C CB -1.155 26.717 27.740 0.220 0.000 1.992 108 C HN 0.583 nan 8.230 nan 0.000 0.493 109 R N 0.337 120.992 120.500 0.258 0.000 2.120 109 R HA -0.122 4.209 4.340 -0.014 0.000 0.234 109 R C 2.471 178.792 176.300 0.035 0.000 1.123 109 R CA 1.440 57.640 56.100 0.167 0.000 0.975 109 R CB -0.466 29.918 30.300 0.140 0.000 0.866 109 R HN 0.464 nan 8.270 nan 0.000 0.446 110 S N 0.872 116.592 115.700 0.033 0.000 2.368 110 S HA -0.107 4.355 4.470 -0.014 0.000 0.225 110 S C 1.827 176.405 174.600 -0.037 0.000 1.030 110 S CA 0.874 59.067 58.200 -0.012 0.000 0.999 110 S CB -0.113 63.077 63.200 -0.016 0.000 0.844 110 S HN 0.171 nan 8.310 nan 0.000 0.459 111 L N 2.317 123.535 121.223 -0.009 0.000 2.046 111 L HA 0.031 4.363 4.340 -0.014 0.000 0.208 111 L C 2.431 179.283 176.870 -0.029 0.000 1.077 111 L CA 1.893 56.703 54.840 -0.051 0.000 0.747 111 L CB -0.759 41.341 42.059 0.069 0.000 0.896 111 L HN 0.276 nan 8.230 nan 0.000 0.432 112 R N -0.615 119.906 120.500 0.035 0.000 2.081 112 R HA -0.210 4.122 4.340 -0.014 0.000 0.235 112 R C 2.521 178.790 176.300 -0.052 0.000 1.131 112 R CA 1.621 57.703 56.100 -0.031 0.000 0.960 112 R CB -0.292 29.730 30.300 -0.464 0.000 0.856 112 R HN 0.344 nan 8.270 nan 0.000 0.436 113 R N 0.135 120.583 120.500 -0.086 0.000 2.083 113 R HA -0.171 4.161 4.340 -0.014 0.000 0.237 113 R C 2.423 178.686 176.300 -0.061 0.000 1.137 113 R CA 1.929 57.982 56.100 -0.078 0.000 0.951 113 R CB -0.267 29.992 30.300 -0.068 0.000 0.851 113 R HN 0.257 nan 8.270 nan 0.000 0.434 114 M N -0.019 119.531 119.600 -0.083 0.000 2.067 114 M HA -0.164 4.307 4.480 -0.014 0.000 0.260 114 M C 1.678 177.981 176.300 0.004 0.000 1.069 114 M CA 1.761 57.020 55.300 -0.069 0.000 1.117 114 M CB -0.561 31.924 32.600 -0.192 0.000 1.334 114 M HN 0.116 nan 8.290 nan 0.000 0.407 115 F N 1.083 121.067 119.950 0.055 0.000 2.120 115 F HA -0.223 4.295 4.527 -0.015 0.000 0.300 115 F C 2.389 178.179 175.800 -0.016 0.000 1.095 115 F CA 1.354 59.375 58.000 0.035 0.000 1.249 115 F CB -1.271 37.722 39.000 -0.013 0.000 0.995 115 F HN 0.169 nan 8.300 nan 0.000 0.480 116 L N -0.915 120.378 121.223 0.117 0.000 2.275 116 L HA -0.153 4.179 4.340 -0.014 0.000 0.215 116 L C 2.484 179.319 176.870 -0.058 0.000 1.119 116 L CA 0.962 55.805 54.840 0.005 0.000 0.790 116 L CB -0.922 41.110 42.059 -0.046 0.000 0.919 116 L HN 0.141 nan 8.230 nan 0.000 0.443 117 A N -1.811 120.933 122.820 -0.125 0.000 2.072 117 A HA -0.035 4.277 4.320 -0.014 0.000 0.216 117 A C 0.654 177.944 177.584 -0.490 0.000 1.156 117 A CA 0.624 52.457 52.037 -0.341 0.000 0.701 117 A CB -0.140 18.575 19.000 -0.476 0.000 0.816 117 A HN 0.348 nan 8.150 nan 0.000 0.458 118 H N -0.201 118.890 119.070 0.035 0.000 2.887 118 H HA 0.259 4.807 4.556 -0.014 0.000 0.300 118 H C -0.367 174.997 175.328 0.061 0.000 1.038 118 H CA -0.690 55.385 56.048 0.045 0.000 1.352 118 H CB 0.569 30.361 29.762 0.050 0.000 1.473 118 H HN 0.382 nan 8.280 nan 0.000 0.503 119 R N 2.448 123.016 120.500 0.113 0.000 2.485 119 R HA -0.122 4.209 4.340 -0.014 0.000 0.304 119 R C -0.344 176.003 176.300 0.079 0.000 0.934 119 R CA 0.868 57.009 56.100 0.069 0.000 1.102 119 R CB -0.078 30.247 30.300 0.042 0.000 0.906 119 R HN 0.684 nan 8.270 nan 0.000 0.407 120 D N 2.088 122.518 120.400 0.050 0.000 2.981 120 D HA -0.205 4.427 4.640 -0.014 0.000 0.203 120 D C 0.600 176.922 176.300 0.036 0.000 1.049 120 D CA 1.200 55.213 54.000 0.022 0.000 1.003 120 D CB -0.909 39.900 40.800 0.015 0.000 1.085 120 D HN 0.486 nan 8.370 nan 0.000 0.432 121 L N 0.265 121.556 121.223 0.113 0.000 2.131 121 L HA 0.259 4.591 4.340 -0.014 0.000 0.206 121 L C 2.350 179.311 176.870 0.151 0.000 1.087 121 L CA 2.374 57.322 54.840 0.181 0.000 0.767 121 L CB -0.479 41.782 42.059 0.335 0.000 0.917 121 L HN 0.104 nan 8.230 nan 0.000 0.441 122 A N -0.563 122.270 122.820 0.021 0.000 2.019 122 A HA -0.198 4.114 4.320 -0.014 0.000 0.219 122 A C 2.428 179.876 177.584 -0.226 0.000 1.164 122 A CA 1.514 53.348 52.037 -0.339 0.000 0.644 122 A CB -0.542 18.074 19.000 -0.639 0.000 0.805 122 A HN 0.471 nan 8.150 nan 0.000 0.449 123 R N -0.732 119.684 120.500 -0.139 0.000 2.092 123 R HA -0.002 4.330 4.340 -0.014 0.000 0.231 123 R C 1.869 178.088 176.300 -0.135 0.000 1.119 123 R CA 1.523 57.550 56.100 -0.121 0.000 0.970 123 R CB -0.331 29.922 30.300 -0.079 0.000 0.864 123 R HN 0.597 nan 8.270 nan 0.000 0.440 124 I N -0.010 120.477 120.570 -0.138 0.000 2.286 124 I HA -0.173 3.989 4.170 -0.014 0.000 0.245 124 I C 2.471 178.357 176.117 -0.385 0.000 1.104 124 I CA 0.969 62.154 61.300 -0.192 0.000 1.397 124 I CB -0.285 37.633 38.000 -0.137 0.000 1.072 124 I HN 0.155 nan 8.210 nan 0.000 0.417 125 A N 0.811 123.324 122.820 -0.511 0.000 1.972 125 A HA -0.187 4.125 4.320 -0.014 0.000 0.219 125 A C 2.306 179.647 177.584 -0.406 0.000 1.169 125 A CA 1.168 52.704 52.037 -0.834 0.000 0.635 125 A CB -0.627 18.149 19.000 -0.373 0.000 0.810 125 A HN 0.357 nan 8.150 nan 0.000 0.446 126 I N 0.107 120.526 120.570 -0.252 0.000 2.361 126 I HA -0.139 4.023 4.170 -0.014 0.000 0.251 126 I C 0.566 176.622 176.117 -0.101 0.000 1.133 126 I CA 1.587 62.795 61.300 -0.153 0.000 1.413 126 I CB -0.544 37.370 38.000 -0.143 0.000 1.073 126 I HN 0.259 nan 8.210 nan 0.000 0.424 127 D N 0.456 120.790 120.400 -0.110 0.000 2.501 127 D HA 0.154 4.786 4.640 -0.014 0.000 0.226 127 D C 0.197 176.472 176.300 -0.042 0.000 1.198 127 D CA -0.023 53.942 54.000 -0.058 0.000 0.830 127 D CB 0.647 41.419 40.800 -0.046 0.000 1.014 127 D HN 0.274 nan 8.370 nan 0.000 0.496 128 R N -0.150 120.310 120.500 -0.066 0.000 2.778 128 R HA 0.544 4.876 4.340 -0.014 0.000 0.277 128 R C -0.600 175.794 176.300 0.156 0.000 0.977 128 R CA -0.791 55.323 56.100 0.024 0.000 0.950 128 R CB 2.762 33.037 30.300 -0.041 0.000 1.165 128 R HN -0.208 nan 8.270 nan 0.000 0.474 129 V N 3.817 123.843 119.914 0.186 0.000 2.370 129 V HA 0.234 4.346 4.120 -0.014 0.000 0.279 129 V C -1.909 174.316 176.094 0.218 0.000 1.029 129 V CA -1.653 60.754 62.300 0.179 0.000 0.870 129 V CB 1.483 33.365 31.823 0.099 0.000 0.984 129 V HN 0.694 nan 8.190 nan 0.000 0.451 130 P HA 0.185 nan 4.420 nan 0.000 0.237 130 P C -0.347 176.921 177.300 -0.053 0.000 1.788 130 P CA -0.093 62.990 63.100 -0.027 0.000 1.061 130 P CB 0.325 31.941 31.700 -0.140 0.000 1.967 131 L N 1.236 122.449 121.223 -0.017 0.000 3.218 131 L HA 0.397 4.728 4.340 -0.014 0.000 0.279 131 L C 1.243 178.093 176.870 -0.033 0.000 1.287 131 L CA -0.329 54.498 54.840 -0.021 0.000 1.024 131 L CB 0.090 42.154 42.059 0.008 0.000 1.409 131 L HN 0.172 nan 8.230 nan 0.000 0.580 132 G N -0.261 108.498 108.800 -0.067 0.000 2.535 132 G HA2 0.384 4.336 3.960 -0.014 0.000 0.282 132 G HA3 0.384 4.336 3.960 -0.014 0.000 0.282 132 G C -1.647 173.207 174.900 -0.076 0.000 1.350 132 G CA -0.673 44.388 45.100 -0.065 0.000 1.039 132 G HN 0.120 nan 8.290 nan 0.000 0.509 133 P HA -0.158 nan 4.420 nan 0.000 0.213 133 P C 1.620 178.873 177.300 -0.078 0.000 1.176 133 P CA 1.327 64.390 63.100 -0.061 0.000 0.919 133 P CB 0.123 31.790 31.700 -0.055 0.000 0.791 134 N N -0.908 117.729 118.700 -0.105 0.000 2.244 134 N HA -0.071 4.660 4.740 -0.014 0.000 0.183 134 N C 1.989 177.416 175.510 -0.138 0.000 1.016 134 N CA 1.589 54.567 53.050 -0.119 0.000 0.866 134 N CB -1.074 37.328 38.487 -0.142 0.000 0.980 134 N HN 0.197 nan 8.380 nan 0.000 0.430 135 G N 1.161 109.857 108.800 -0.174 0.000 2.404 135 G HA2 -0.183 3.769 3.960 -0.014 0.000 0.215 135 G HA3 -0.183 3.769 3.960 -0.014 0.000 0.215 135 G C 1.629 176.469 174.900 -0.099 0.000 1.174 135 G CA 0.354 45.346 45.100 -0.179 0.000 0.780 135 G HN 0.162 nan 8.290 nan 0.000 0.537 136 M N 0.062 119.617 119.600 -0.074 0.000 2.080 136 M HA -0.110 4.361 4.480 -0.014 0.000 0.260 136 M C 2.738 179.015 176.300 -0.037 0.000 1.068 136 M CA 1.215 56.490 55.300 -0.043 0.000 1.109 136 M CB -0.309 32.271 32.600 -0.034 0.000 1.342 136 M HN 0.142 nan 8.290 nan 0.000 0.405 137 V N -0.144 119.743 119.914 -0.045 0.000 2.343 137 V HA -0.218 3.893 4.120 -0.014 0.000 0.247 137 V C 2.517 178.589 176.094 -0.037 0.000 1.051 137 V CA 2.152 64.430 62.300 -0.037 0.000 1.036 137 V CB -1.622 30.177 31.823 -0.041 0.000 0.654 137 V HN 0.658 nan 8.190 nan 0.000 0.451 138 G N -1.190 107.578 108.800 -0.053 0.000 2.422 138 G HA2 -0.304 3.648 3.960 -0.014 0.000 0.218 138 G HA3 -0.304 3.648 3.960 -0.014 0.000 0.218 138 G C 1.647 176.528 174.900 -0.031 0.000 1.146 138 G CA 1.105 46.174 45.100 -0.050 0.000 0.769 138 G HN 0.437 nan 8.290 nan 0.000 0.547 139 M N -0.144 119.440 119.600 -0.028 0.000 2.156 139 M HA 0.042 4.514 4.480 -0.014 0.000 0.264 139 M C 2.460 178.759 176.300 -0.001 0.000 1.067 139 M CA 1.769 57.064 55.300 -0.010 0.000 1.131 139 M CB 0.007 32.604 32.600 -0.006 0.000 1.368 139 M HN 0.265 nan 8.290 nan 0.000 0.416 140 E N 0.751 120.948 120.200 -0.004 0.000 2.049 140 E HA -0.228 4.114 4.350 -0.014 0.000 0.198 140 E C 1.825 178.430 176.600 0.007 0.000 1.007 140 E CA 2.020 58.422 56.400 0.003 0.000 0.809 140 E CB -0.147 29.553 29.700 -0.001 0.000 0.749 140 E HN 0.451 nan 8.360 nan 0.000 0.450 141 R N -0.614 119.886 120.500 -0.001 0.000 2.081 141 R HA -0.072 4.260 4.340 -0.014 0.000 0.235 141 R C 2.534 178.839 176.300 0.007 0.000 1.131 141 R CA 1.730 57.831 56.100 0.002 0.000 0.960 141 R CB -0.631 29.663 30.300 -0.009 0.000 0.856 141 R HN 0.215 nan 8.270 nan 0.000 0.436 142 T N 1.175 115.730 114.554 0.002 0.000 2.652 142 T HA -0.147 4.195 4.350 -0.014 0.000 0.267 142 T C 1.852 176.570 174.700 0.030 0.000 1.039 142 T CA 1.321 63.424 62.100 0.005 0.000 1.153 142 T CB -0.058 68.811 68.868 0.001 0.000 0.863 142 T HN 0.082 nan 8.240 nan 0.000 0.428 143 M N 1.330 120.950 119.600 0.033 0.000 2.159 143 M HA -0.024 4.448 4.480 -0.014 0.000 0.263 143 M C 2.187 178.526 176.300 0.065 0.000 1.063 143 M CA 1.152 56.482 55.300 0.050 0.000 1.110 143 M CB -1.560 31.063 32.600 0.038 0.000 1.374 143 M HN 0.198 nan 8.290 nan 0.000 0.411 144 N N 0.932 119.663 118.700 0.052 0.000 2.061 144 N HA -0.177 4.555 4.740 -0.014 0.000 0.193 144 N C 1.541 177.109 175.510 0.097 0.000 1.030 144 N CA 1.228 54.314 53.050 0.060 0.000 0.856 144 N CB -0.251 38.261 38.487 0.041 0.000 1.023 144 N HN 0.172 nan 8.380 nan 0.000 0.424 145 L N 0.470 121.750 121.223 0.096 0.000 2.027 145 L HA 0.015 4.347 4.340 -0.014 0.000 0.206 145 L C 1.978 179.055 176.870 0.344 0.000 1.074 145 L CA 1.390 56.317 54.840 0.144 0.000 0.745 145 L CB -0.752 41.320 42.059 0.022 0.000 0.898 145 L HN 0.270 nan 8.230 nan 0.000 0.433 146 L N -0.828 120.564 121.223 0.282 0.000 1.989 146 L HA -0.220 4.112 4.340 -0.014 0.000 0.211 146 L C 2.787 179.848 176.870 0.319 0.000 1.071 146 L CA 1.390 56.488 54.840 0.431 0.000 0.749 146 L CB -0.666 41.536 42.059 0.239 0.000 0.890 146 L HN 0.222 nan 8.230 nan 0.000 0.431 147 R N 0.060 120.658 120.500 0.164 0.000 2.105 147 R HA -0.148 4.184 4.340 -0.014 0.000 0.239 147 R C 2.515 178.842 176.300 0.045 0.000 1.135 147 R CA 1.677 57.821 56.100 0.074 0.000 0.967 147 R CB -0.739 29.594 30.300 0.056 0.000 0.861 147 R HN 0.531 nan 8.270 nan 0.000 0.442 148 S N 0.109 115.875 115.700 0.110 0.000 2.440 148 S HA -0.085 4.377 4.470 -0.014 0.000 0.238 148 S C 1.848 176.422 174.600 -0.043 0.000 1.010 148 S CA 1.209 59.457 58.200 0.080 0.000 0.972 148 S CB -0.257 63.038 63.200 0.158 0.000 0.774 148 S HN 0.435 nan 8.310 nan 0.000 0.501 149 G N -0.137 108.520 108.800 -0.239 0.000 3.181 149 G HA2 0.440 4.392 3.960 -0.014 0.000 0.219 149 G HA3 0.440 4.392 3.960 -0.014 0.000 0.219 149 G C 1.004 175.529 174.900 -0.625 0.000 1.182 149 G CA -0.059 44.468 45.100 -0.955 0.000 0.791 149 G HN 1.392 nan 8.290 nan 0.000 0.537 150 G N -0.622 107.999 108.800 -0.298 0.000 2.143 150 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.249 150 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.249 150 G C 0.225 175.035 174.900 -0.151 0.000 0.981 150 G CA -0.030 44.956 45.100 -0.190 0.000 0.665 150 G HN 0.351 nan 8.290 nan 0.000 0.528 151 L N 3.177 124.295 121.223 -0.174 0.000 2.410 151 L HA 0.318 4.650 4.340 -0.014 0.000 0.273 151 L C 1.605 178.428 176.870 -0.079 0.000 1.144 151 L CA -0.748 54.009 54.840 -0.138 0.000 0.863 151 L CB 0.106 42.101 42.059 -0.108 0.000 1.140 151 L HN 0.489 nan 8.230 nan 0.000 0.463 152 H N 1.298 120.359 119.070 -0.014 0.000 2.745 152 H HA 0.068 4.612 4.556 -0.020 0.000 0.373 152 H C -0.003 175.339 175.328 0.023 0.000 1.226 152 H CA -0.619 55.429 56.048 0.000 0.000 1.435 152 H CB 0.646 30.406 29.762 -0.003 0.000 1.461 152 H HN 0.574 nan 8.280 nan 0.000 0.616 153 D N 1.068 121.551 120.400 0.139 0.000 2.106 153 D HA -0.179 4.453 4.640 -0.014 0.000 0.191 153 D C 1.845 178.178 176.300 0.055 0.000 0.997 153 D CA 1.733 55.780 54.000 0.078 0.000 0.834 153 D CB -0.164 40.692 40.800 0.092 0.000 0.956 153 D HN 0.697 nan 8.370 nan 0.000 0.448 154 E N -0.424 119.847 120.200 0.118 0.000 2.106 154 E HA -0.127 4.215 4.350 -0.014 0.000 0.192 154 E C 2.084 178.695 176.600 0.019 0.000 0.984 154 E CA 0.232 56.691 56.400 0.099 0.000 0.806 154 E CB -0.055 29.742 29.700 0.163 0.000 0.750 154 E HN 0.126 nan 8.360 nan 0.000 0.458 155 L N 0.617 121.691 121.223 -0.249 0.000 2.156 155 L HA -0.025 4.307 4.340 -0.014 0.000 0.208 155 L C 2.092 178.921 176.870 -0.068 0.000 1.095 155 L CA 1.628 56.327 54.840 -0.236 0.000 0.770 155 L CB -0.360 41.309 42.059 -0.651 0.000 0.914 155 L HN -0.017 nan 8.230 nan 0.000 0.439 156 A N -0.260 122.508 122.820 -0.086 0.000 1.855 156 A HA -0.033 4.279 4.320 -0.014 0.000 0.215 156 A C 2.457 180.066 177.584 0.043 0.000 1.191 156 A CA 1.731 53.774 52.037 0.011 0.000 0.613 156 A CB -1.264 17.746 19.000 0.016 0.000 0.829 156 A HN 0.537 nan 8.150 nan 0.000 0.442 157 A N -1.399 121.451 122.820 0.050 0.000 1.851 157 A HA -0.169 4.143 4.320 -0.014 0.000 0.216 157 A C 2.209 179.839 177.584 0.077 0.000 1.195 157 A CA 1.824 53.900 52.037 0.065 0.000 0.622 157 A CB -1.059 17.989 19.000 0.079 0.000 0.831 157 A HN 0.744 nan 8.150 nan 0.000 0.444 158 Y N 0.875 121.183 120.300 0.013 0.000 2.224 158 Y HA -0.074 4.466 4.550 -0.016 0.000 0.289 158 Y C 2.447 178.362 175.900 0.026 0.000 1.146 158 Y CA 1.421 59.533 58.100 0.021 0.000 1.182 158 Y CB -0.664 37.806 38.460 0.017 0.000 0.983 158 Y HN 0.238 nan 8.280 nan 0.000 0.524 159 G N -0.657 108.142 108.800 -0.002 0.000 2.418 159 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.217 159 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.217 159 G C 1.927 176.775 174.900 -0.085 0.000 1.158 159 G CA 0.711 45.786 45.100 -0.041 0.000 0.771 159 G HN 0.593 nan 8.290 nan 0.000 0.545 160 G N 0.667 109.441 108.800 -0.043 0.000 2.469 160 G HA2 -0.274 3.677 3.960 -0.014 0.000 0.219 160 G HA3 -0.274 3.677 3.960 -0.014 0.000 0.219 160 G C 1.485 176.346 174.900 -0.066 0.000 1.150 160 G CA 1.476 46.557 45.100 -0.031 0.000 0.763 160 G HN 0.454 nan 8.290 nan 0.000 0.561 161 D N -0.228 120.088 120.400 -0.140 0.000 2.084 161 D HA -0.099 4.533 4.640 -0.014 0.000 0.194 161 D C 2.358 178.539 176.300 -0.198 0.000 0.990 161 D CA 0.799 54.701 54.000 -0.164 0.000 0.826 161 D CB -0.274 40.382 40.800 -0.241 0.000 0.971 161 D HN 0.155 nan 8.370 nan 0.000 0.453 162 L N -0.062 120.931 121.223 -0.383 0.000 2.083 162 L HA -0.075 4.257 4.340 -0.014 0.000 0.209 162 L C 1.893 178.735 176.870 -0.046 0.000 1.083 162 L CA 1.302 55.980 54.840 -0.270 0.000 0.752 162 L CB -0.521 41.325 42.059 -0.355 0.000 0.899 162 L HN 0.118 nan 8.230 nan 0.000 0.433 163 L N -0.484 120.718 121.223 -0.035 0.000 2.027 163 L HA -0.131 4.201 4.340 -0.014 0.000 0.206 163 L C 2.898 179.867 176.870 0.165 0.000 1.074 163 L CA 2.033 56.915 54.840 0.071 0.000 0.745 163 L CB -1.631 40.440 42.059 0.021 0.000 0.898 163 L HN 0.628 nan 8.230 nan 0.000 0.433 164 S N -2.203 113.558 115.700 0.102 0.000 2.368 164 S HA -0.178 4.284 4.470 -0.014 0.000 0.224 164 S C 1.965 176.646 174.600 0.134 0.000 1.029 164 S CA 1.645 59.928 58.200 0.139 0.000 0.988 164 S CB -0.788 62.483 63.200 0.118 0.000 0.838 164 S HN 0.404 nan 8.310 nan 0.000 0.462 165 T N 1.729 116.336 114.554 0.088 0.000 2.720 165 T HA -0.032 4.310 4.350 -0.014 0.000 0.268 165 T C 1.277 176.032 174.700 0.092 0.000 1.037 165 T CA 1.634 63.775 62.100 0.067 0.000 1.144 165 T CB -0.567 68.323 68.868 0.036 0.000 0.864 165 T HN 0.569 nan 8.240 nan 0.000 0.444 166 F N 1.698 121.652 119.950 0.007 0.000 2.128 166 F HA -0.019 4.503 4.527 -0.010 0.000 0.295 166 F C 2.156 178.002 175.800 0.077 0.000 1.100 166 F CA 0.592 58.600 58.000 0.014 0.000 1.260 166 F CB -0.718 38.268 39.000 -0.023 0.000 1.009 166 F HN -0.098 nan 8.300 nan 0.000 0.476 167 V N 0.499 120.353 119.914 -0.100 0.000 2.332 167 V HA -0.326 3.786 4.120 -0.014 0.000 0.248 167 V C 2.361 178.399 176.094 -0.094 0.000 1.055 167 V CA 2.497 64.783 62.300 -0.024 0.000 1.038 167 V CB -1.262 30.744 31.823 0.305 0.000 0.651 167 V HN 0.484 nan 8.190 nan 0.000 0.450 168 T N 0.288 114.791 114.554 -0.085 0.000 2.777 168 T HA -0.127 4.215 4.350 -0.014 0.000 0.266 168 T C 2.086 176.570 174.700 -0.360 0.000 1.040 168 T CA 1.534 63.427 62.100 -0.344 0.000 1.141 168 T CB -0.452 68.304 68.868 -0.187 0.000 0.868 168 T HN 0.569 nan 8.240 nan 0.000 0.444 169 A N 1.939 124.625 122.820 -0.224 0.000 1.883 169 A HA -0.162 4.149 4.320 -0.014 0.000 0.217 169 A C 2.331 179.791 177.584 -0.207 0.000 1.186 169 A CA 1.409 53.336 52.037 -0.183 0.000 0.624 169 A CB -0.508 18.434 19.000 -0.097 0.000 0.822 169 A HN 0.324 nan 8.150 nan 0.000 0.444 170 E N -0.076 119.960 120.200 -0.273 0.000 2.070 170 E HA -0.206 4.136 4.350 -0.014 0.000 0.197 170 E C 2.385 178.874 176.600 -0.185 0.000 1.004 170 E CA 1.382 57.652 56.400 -0.218 0.000 0.805 170 E CB -0.697 28.850 29.700 -0.255 0.000 0.744 170 E HN 0.578 nan 8.360 nan 0.000 0.451 171 A N 1.306 123.979 122.820 -0.246 0.000 1.883 171 A HA -0.180 4.131 4.320 -0.014 0.000 0.217 171 A C 2.253 179.695 177.584 -0.237 0.000 1.186 171 A CA 1.432 53.319 52.037 -0.251 0.000 0.624 171 A CB -0.672 18.078 19.000 -0.418 0.000 0.822 171 A HN 0.249 nan 8.150 nan 0.000 0.444 172 L N 0.474 121.529 121.223 -0.280 0.000 2.079 172 L HA -0.179 4.153 4.340 -0.014 0.000 0.210 172 L C 2.277 179.062 176.870 -0.141 0.000 1.081 172 L CA 2.814 57.525 54.840 -0.215 0.000 0.752 172 L CB -0.610 41.323 42.059 -0.210 0.000 0.896 172 L HN 0.714 nan 8.230 nan 0.000 0.433 173 E N -1.624 118.500 120.200 -0.126 0.000 2.250 173 E HA -0.219 4.123 4.350 -0.014 0.000 0.192 173 E C 2.079 178.638 176.600 -0.068 0.000 0.986 173 E CA 0.663 57.012 56.400 -0.085 0.000 0.849 173 E CB -0.383 29.278 29.700 -0.066 0.000 0.797 173 E HN 0.644 nan 8.360 nan 0.000 0.482 174 Q N 0.591 120.345 119.800 -0.077 0.000 2.170 174 Q HA -0.122 4.210 4.340 -0.014 0.000 0.203 174 Q C 1.689 177.656 176.000 -0.055 0.000 0.976 174 Q CA 2.028 57.795 55.803 -0.059 0.000 0.858 174 Q CB -0.045 28.649 28.738 -0.072 0.000 0.907 174 Q HN 0.250 nan 8.270 nan 0.000 0.433 175 S N -0.274 115.386 115.700 -0.067 0.000 2.414 175 S HA 0.011 4.473 4.470 -0.014 0.000 0.227 175 S C 1.620 176.185 174.600 -0.058 0.000 1.022 175 S CA 0.770 58.936 58.200 -0.058 0.000 0.958 175 S CB 0.118 63.282 63.200 -0.060 0.000 0.797 175 S HN 0.282 nan 8.310 nan 0.000 0.493 176 S N 1.678 117.337 115.700 -0.068 0.000 2.727 176 S HA 0.087 4.549 4.470 -0.014 0.000 0.226 176 S C 0.645 175.204 174.600 -0.068 0.000 0.963 176 S CA 0.029 58.186 58.200 -0.072 0.000 0.950 176 S CB -0.210 62.941 63.200 -0.081 0.000 0.779 176 S HN 0.510 nan 8.310 nan 0.000 0.532 189 G N 0.762 109.598 108.800 0.060 0.000 2.448 189 G HA2 0.213 4.164 3.960 -0.014 0.000 0.219 189 G HA3 0.213 4.164 3.960 -0.014 0.000 0.219 189 G C 1.489 176.416 174.900 0.046 0.000 1.127 189 G CA 2.248 47.375 45.100 0.045 0.000 0.766 189 G HN 1.370 nan 8.290 nan 0.000 0.552 190 V N 0.701 120.652 119.914 0.062 0.000 2.229 190 V HA 0.041 4.153 4.120 -0.014 0.000 0.243 190 V C 2.455 178.600 176.094 0.086 0.000 1.042 190 V CA 2.265 64.601 62.300 0.060 0.000 1.000 190 V CB -0.829 31.033 31.823 0.065 0.000 0.637 190 V HN 0.251 nan 8.190 nan 0.000 0.446 191 F N 1.449 121.398 119.950 -0.001 0.000 2.120 191 F HA -0.160 4.359 4.527 -0.014 0.000 0.300 191 F C 2.421 178.232 175.800 0.018 0.000 1.095 191 F CA 1.979 59.980 58.000 0.002 0.000 1.249 191 F CB -0.409 38.588 39.000 -0.004 0.000 0.995 191 F HN 0.252 nan 8.300 nan 0.000 0.480 192 A N -0.225 122.639 122.820 0.072 0.000 1.898 192 A HA -0.179 4.133 4.320 -0.014 0.000 0.216 192 A C 1.855 179.420 177.584 -0.031 0.000 1.181 192 A CA 1.897 53.939 52.037 0.008 0.000 0.620 192 A CB -0.974 18.082 19.000 0.092 0.000 0.819 192 A HN 0.414 nan 8.150 nan 0.000 0.442 193 D N -0.440 119.941 120.400 -0.033 0.000 2.264 193 D HA -0.091 4.540 4.640 -0.014 0.000 0.208 193 D C 2.196 178.473 176.300 -0.039 0.000 0.966 193 D CA 0.777 54.748 54.000 -0.048 0.000 0.864 193 D CB -0.122 40.638 40.800 -0.067 0.000 0.933 193 D HN 0.495 nan 8.370 nan 0.000 0.499 194 Q N -0.192 119.545 119.800 -0.105 0.000 1.994 194 Q HA -0.068 4.264 4.340 -0.014 0.000 0.198 194 Q C 2.202 178.111 176.000 -0.152 0.000 0.976 194 Q CA 0.521 56.239 55.803 -0.141 0.000 0.828 194 Q CB -0.457 28.146 28.738 -0.225 0.000 0.894 194 Q HN 0.262 nan 8.270 nan 0.000 0.432 195 L N 0.551 121.588 121.223 -0.310 0.000 2.046 195 L HA -0.196 4.136 4.340 -0.014 0.000 0.208 195 L C 2.362 179.223 176.870 -0.014 0.000 1.077 195 L CA 2.119 56.834 54.840 -0.210 0.000 0.747 195 L CB -0.895 40.956 42.059 -0.346 0.000 0.896 195 L HN 0.309 nan 8.230 nan 0.000 0.432 196 H N -1.342 117.674 119.070 -0.089 0.000 2.352 196 H HA -0.121 4.427 4.556 -0.014 0.000 0.299 196 H C 2.019 177.325 175.328 -0.037 0.000 1.097 196 H CA 1.823 57.841 56.048 -0.049 0.000 1.311 196 H CB -0.222 29.514 29.762 -0.044 0.000 1.377 196 H HN 0.430 nan 8.280 nan 0.000 0.504 197 G N -1.241 107.669 108.800 0.184 0.000 2.430 197 G HA2 -0.274 3.678 3.960 -0.014 0.000 0.216 197 G HA3 -0.274 3.678 3.960 -0.014 0.000 0.216 197 G C 1.457 176.403 174.900 0.077 0.000 1.146 197 G CA 0.599 45.776 45.100 0.128 0.000 0.793 197 G HN 0.479 nan 8.290 nan 0.000 0.537 198 Y N 1.229 121.489 120.300 -0.067 0.000 2.089 198 Y HA -0.036 4.506 4.550 -0.014 0.000 0.282 198 Y C 2.599 178.432 175.900 -0.111 0.000 1.139 198 Y CA 1.286 59.329 58.100 -0.095 0.000 1.123 198 Y CB -0.464 37.920 38.460 -0.127 0.000 0.980 198 Y HN 0.075 nan 8.280 nan 0.000 0.493 199 L N 0.272 121.396 121.223 -0.166 0.000 1.989 199 L HA -0.274 4.058 4.340 -0.014 0.000 0.211 199 L C 2.524 179.249 176.870 -0.241 0.000 1.071 199 L CA 2.243 56.921 54.840 -0.270 0.000 0.749 199 L CB -0.754 41.198 42.059 -0.178 0.000 0.890 199 L HN 0.199 nan 8.230 nan 0.000 0.431 200 K N 0.565 120.850 120.400 -0.192 0.000 2.152 200 K HA -0.178 4.134 4.320 -0.014 0.000 0.206 200 K C 1.778 178.326 176.600 -0.087 0.000 1.048 200 K CA 1.746 57.953 56.287 -0.133 0.000 0.933 200 K CB -0.104 32.358 32.500 -0.064 0.000 0.721 200 K HN 0.313 nan 8.250 nan 0.000 0.447 201 S N 0.102 115.739 115.700 -0.105 0.000 2.614 201 S HA 0.185 4.647 4.470 -0.014 0.000 0.230 201 S C 0.143 174.653 174.600 -0.149 0.000 0.952 201 S CA -0.839 57.308 58.200 -0.089 0.000 0.949 201 S CB -0.134 63.040 63.200 -0.045 0.000 0.786 201 S HN 0.079 nan 8.310 nan 0.000 0.478 202 L N 2.808 123.895 121.223 -0.228 0.000 2.467 202 L HA 0.432 4.763 4.340 -0.014 0.000 0.270 202 L C -2.300 174.551 176.870 -0.031 0.000 1.205 202 L CA -1.862 52.847 54.840 -0.219 0.000 0.828 202 L CB -0.385 41.485 42.059 -0.315 0.000 1.101 202 L HN 0.084 nan 8.230 nan 0.000 0.479 203 P HA 0.077 nan 4.420 nan 0.000 0.264 203 P C 0.007 177.364 177.300 0.095 0.000 1.229 203 P CA -0.025 63.120 63.100 0.074 0.000 0.780 203 P CB 0.490 32.244 31.700 0.090 0.000 0.808 204 A N 3.807 126.656 122.820 0.048 0.000 2.076 204 A HA -0.181 4.131 4.320 -0.014 0.000 0.220 204 A C 1.947 179.540 177.584 0.015 0.000 1.160 204 A CA 2.210 54.271 52.037 0.040 0.000 0.653 204 A CB -1.433 17.582 19.000 0.025 0.000 0.801 204 A HN 0.551 nan 8.150 nan 0.000 0.455 205 T N -3.718 110.835 114.554 -0.001 0.000 2.904 205 T HA -0.029 4.312 4.350 -0.014 0.000 0.267 205 T C 1.930 176.576 174.700 -0.090 0.000 1.059 205 T CA 1.684 63.763 62.100 -0.035 0.000 1.137 205 T CB -0.239 68.612 68.868 -0.029 0.000 0.879 205 T HN 0.259 nan 8.240 nan 0.000 0.467 206 S N 0.384 116.020 115.700 -0.106 0.000 2.441 206 S HA 0.344 4.806 4.470 -0.014 0.000 0.224 206 S C 0.127 174.330 174.600 -0.662 0.000 1.043 206 S CA 0.055 58.038 58.200 -0.362 0.000 0.948 206 S CB -0.070 62.959 63.200 -0.284 0.000 0.810 206 S HN 0.557 nan 8.310 nan 0.000 0.504 207 F N 1.358 121.286 119.950 -0.038 0.000 2.564 207 F HA 0.367 4.885 4.527 -0.014 0.000 0.329 207 F C -2.011 173.771 175.800 -0.031 0.000 1.458 207 F CA -2.008 55.969 58.000 -0.038 0.000 1.117 207 F CB 1.181 40.145 39.000 -0.060 0.000 1.383 207 F HN 0.015 nan 8.300 nan 0.000 0.571 208 P HA -0.176 nan 4.420 nan 0.000 0.215 208 P C 1.031 178.374 177.300 0.071 0.000 1.153 208 P CA 1.599 64.725 63.100 0.044 0.000 0.853 208 P CB 0.387 32.081 31.700 -0.010 0.000 0.788 209 N N -0.091 118.648 118.700 0.065 0.000 2.142 209 N HA -0.041 4.690 4.740 -0.014 0.000 0.186 209 N C 2.043 177.617 175.510 0.108 0.000 1.023 209 N CA 0.976 54.074 53.050 0.080 0.000 0.852 209 N CB -0.526 37.993 38.487 0.054 0.000 0.998 209 N HN 0.213 nan 8.380 nan 0.000 0.424 210 L N 0.892 122.184 121.223 0.115 0.000 2.056 210 L HA -0.099 4.233 4.340 -0.014 0.000 0.207 210 L C 2.393 179.268 176.870 0.007 0.000 1.078 210 L CA 0.746 55.623 54.840 0.061 0.000 0.749 210 L CB -0.541 41.546 42.059 0.046 0.000 0.901 210 L HN -0.054 nan 8.230 nan 0.000 0.433 211 V N -0.362 119.573 119.914 0.036 0.000 2.295 211 V HA -0.343 3.769 4.120 -0.014 0.000 0.246 211 V C 2.458 178.554 176.094 0.005 0.000 1.049 211 V CA 2.314 64.611 62.300 -0.005 0.000 1.024 211 V CB -0.763 31.076 31.823 0.027 0.000 0.648 211 V HN 0.535 nan 8.190 nan 0.000 0.447 212 H N -0.214 118.840 119.070 -0.027 0.000 2.389 212 H HA 0.003 4.550 4.556 -0.014 0.000 0.299 212 H C 1.706 177.016 175.328 -0.030 0.000 1.081 212 H CA 1.483 57.518 56.048 -0.022 0.000 1.345 212 H CB -0.031 29.728 29.762 -0.006 0.000 1.393 212 H HN 0.370 nan 8.280 nan 0.000 0.520 213 L N 0.169 121.418 121.223 0.042 0.000 2.628 213 L HA 0.292 4.624 4.340 -0.014 0.000 0.229 213 L C 2.385 179.203 176.870 -0.086 0.000 1.137 213 L CA 0.258 55.088 54.840 -0.016 0.000 0.909 213 L CB -0.099 42.000 42.059 0.066 0.000 1.137 213 L HN 0.365 nan 8.230 nan 0.000 0.470 214 A N 1.135 123.856 122.820 -0.165 0.000 1.903 214 A HA -0.211 4.101 4.320 -0.014 0.000 0.219 214 A C 2.363 179.739 177.584 -0.346 0.000 1.191 214 A CA 2.192 54.042 52.037 -0.311 0.000 0.638 214 A CB -1.059 17.639 19.000 -0.504 0.000 0.823 214 A HN 0.453 nan 8.150 nan 0.000 0.451 215 G N -0.196 108.451 108.800 -0.255 0.000 2.552 215 G HA2 -0.139 3.813 3.960 -0.014 0.000 0.216 215 G HA3 -0.139 3.813 3.960 -0.014 0.000 0.216 215 G C -0.217 174.700 174.900 0.029 0.000 1.240 215 G CA 1.290 46.395 45.100 0.009 0.000 0.796 215 G HN 0.496 nan 8.290 nan 0.000 0.568 216 P HA -0.047 nan 4.420 nan 0.000 0.215 216 P C 1.872 179.191 177.300 0.031 0.000 1.153 216 P CA 0.862 63.976 63.100 0.023 0.000 0.853 216 P CB -0.086 31.624 31.700 0.016 0.000 0.788 217 I N -1.997 118.580 120.570 0.012 0.000 2.493 217 I HA -0.175 3.986 4.170 -0.014 0.000 0.254 217 I C 1.864 178.004 176.117 0.039 0.000 1.160 217 I CA 1.459 62.773 61.300 0.023 0.000 1.445 217 I CB -0.556 37.449 38.000 0.007 0.000 1.086 217 I HN 0.016 nan 8.210 nan 0.000 0.433 218 T N -1.152 113.426 114.554 0.040 0.000 3.038 218 T HA 0.050 4.392 4.350 -0.014 0.000 0.244 218 T C 2.024 176.784 174.700 0.100 0.000 1.016 218 T CA 0.620 62.764 62.100 0.074 0.000 1.098 218 T CB 0.315 69.232 68.868 0.082 0.000 0.954 218 T HN 0.175 nan 8.240 nan 0.000 0.469 219 S N 1.330 117.091 115.700 0.102 0.000 2.329 219 S HA 0.197 4.659 4.470 -0.014 0.000 0.215 219 S C 0.787 175.431 174.600 0.073 0.000 1.031 219 S CA 0.231 58.486 58.200 0.092 0.000 0.985 219 S CB -0.534 62.719 63.200 0.088 0.000 0.917 219 S HN 0.380 nan 8.310 nan 0.000 0.441 220 L N 4.237 125.500 121.223 0.068 0.000 2.999 220 L HA -0.130 4.202 4.340 -0.014 0.000 0.304 220 L C 0.396 177.305 176.870 0.064 0.000 1.104 220 L CA -0.075 54.804 54.840 0.065 0.000 0.911 220 L CB -0.390 41.711 42.059 0.070 0.000 1.341 220 L HN 0.529 nan 8.230 nan 0.000 0.487 221 D N 2.275 122.710 120.400 0.058 0.000 2.382 221 D HA -0.013 4.619 4.640 -0.014 0.000 0.240 221 D C 0.894 177.233 176.300 0.065 0.000 1.146 221 D CA -0.274 53.758 54.000 0.052 0.000 0.897 221 D CB 1.109 41.934 40.800 0.042 0.000 1.197 221 D HN 0.416 nan 8.370 nan 0.000 0.432 222 S N 1.211 116.943 115.700 0.053 0.000 2.372 222 S HA -0.204 4.258 4.470 -0.014 0.000 0.227 222 S C 1.194 175.858 174.600 0.106 0.000 1.044 222 S CA 1.572 59.808 58.200 0.061 0.000 1.050 222 S CB -0.245 62.963 63.200 0.013 0.000 0.901 222 S HN 0.557 nan 8.310 nan 0.000 0.447 223 D N 0.411 120.860 120.400 0.083 0.000 2.123 223 D HA -0.087 4.545 4.640 -0.014 0.000 0.196 223 D C 2.157 178.558 176.300 0.169 0.000 0.992 223 D CA 0.963 55.033 54.000 0.117 0.000 0.833 223 D CB -0.232 40.610 40.800 0.071 0.000 0.954 223 D HN 0.118 nan 8.370 nan 0.000 0.455 224 R N 1.013 121.587 120.500 0.123 0.000 2.066 224 R HA 0.049 4.381 4.340 -0.014 0.000 0.232 224 R C 2.150 178.532 176.300 0.137 0.000 1.131 224 R CA 1.294 57.461 56.100 0.112 0.000 0.955 224 R CB -0.269 30.079 30.300 0.079 0.000 0.851 224 R HN 0.059 nan 8.270 nan 0.000 0.432 225 R N -1.037 119.553 120.500 0.150 0.000 2.080 225 R HA -0.132 4.200 4.340 -0.014 0.000 0.236 225 R C 2.247 178.704 176.300 0.261 0.000 1.137 225 R CA 1.769 57.973 56.100 0.174 0.000 0.943 225 R CB -0.696 29.702 30.300 0.162 0.000 0.846 225 R HN 0.199 nan 8.270 nan 0.000 0.431 226 F N 2.365 122.401 119.950 0.144 0.000 2.091 226 F HA -0.276 4.245 4.527 -0.011 0.000 0.299 226 F C 2.446 178.397 175.800 0.252 0.000 1.103 226 F CA 2.210 60.342 58.000 0.220 0.000 1.228 226 F CB -0.213 38.845 39.000 0.096 0.000 0.984 226 F HN 0.142 nan 8.300 nan 0.000 0.477 227 E N -0.180 120.148 120.200 0.212 0.000 2.152 227 E HA -0.171 4.171 4.350 -0.014 0.000 0.192 227 E C 2.223 178.821 176.600 -0.004 0.000 0.983 227 E CA 1.280 57.731 56.400 0.085 0.000 0.818 227 E CB -0.773 29.005 29.700 0.130 0.000 0.758 227 E HN 0.507 nan 8.360 nan 0.000 0.467 228 L N 1.089 122.328 121.223 0.027 0.000 1.994 228 L HA -0.072 4.260 4.340 -0.014 0.000 0.208 228 L C 2.736 179.551 176.870 -0.092 0.000 1.071 228 L CA 1.502 56.336 54.840 -0.010 0.000 0.745 228 L CB -0.693 41.383 42.059 0.029 0.000 0.892 228 L HN 0.399 nan 8.230 nan 0.000 0.431 229 G N -0.426 108.315 108.800 -0.098 0.000 2.422 229 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.218 229 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.218 229 G C 1.533 175.988 174.900 -0.743 0.000 1.146 229 G CA 0.417 45.269 45.100 -0.413 0.000 0.769 229 G HN 0.138 nan 8.290 nan 0.000 0.547 230 L N 0.733 121.605 121.223 -0.585 0.000 1.989 230 L HA -0.052 4.279 4.340 -0.014 0.000 0.211 230 L C 2.664 179.364 176.870 -0.283 0.000 1.071 230 L CA 2.333 56.893 54.840 -0.466 0.000 0.749 230 L CB -0.605 41.241 42.059 -0.356 0.000 0.890 230 L HN 0.280 nan 8.230 nan 0.000 0.431 231 E N -0.511 119.578 120.200 -0.184 0.000 2.150 231 E HA -0.158 4.184 4.350 -0.014 0.000 0.193 231 E C 2.146 178.683 176.600 -0.105 0.000 0.985 231 E CA 1.200 57.537 56.400 -0.106 0.000 0.814 231 E CB -0.271 29.395 29.700 -0.056 0.000 0.752 231 E HN 0.564 nan 8.360 nan 0.000 0.466 232 I N 0.016 120.498 120.570 -0.147 0.000 2.142 232 I HA -0.272 3.890 4.170 -0.014 0.000 0.240 232 I C 2.234 178.274 176.117 -0.130 0.000 1.078 232 I CA 1.154 62.379 61.300 -0.125 0.000 1.343 232 I CB -0.261 37.657 38.000 -0.138 0.000 1.046 232 I HN 0.129 nan 8.210 nan 0.000 0.405 233 I N 0.431 120.869 120.570 -0.219 0.000 2.252 233 I HA -0.277 3.885 4.170 -0.014 0.000 0.245 233 I C 2.442 178.515 176.117 -0.073 0.000 1.102 233 I CA 1.528 62.723 61.300 -0.175 0.000 1.385 233 I CB -0.237 37.584 38.000 -0.297 0.000 1.064 233 I HN 0.159 nan 8.210 nan 0.000 0.414 234 I N 0.822 121.347 120.570 -0.076 0.000 2.179 234 I HA -0.276 3.885 4.170 -0.014 0.000 0.242 234 I C 2.832 179.006 176.117 0.095 0.000 1.088 234 I CA 1.362 62.679 61.300 0.029 0.000 1.357 234 I CB -0.475 37.510 38.000 -0.026 0.000 1.051 234 I HN 0.167 nan 8.210 nan 0.000 0.409 235 A N 0.835 123.676 122.820 0.036 0.000 1.908 235 A HA -0.178 4.134 4.320 -0.014 0.000 0.218 235 A C 2.404 180.011 177.584 0.039 0.000 1.181 235 A CA 2.108 54.169 52.037 0.041 0.000 0.627 235 A CB -1.446 17.561 19.000 0.011 0.000 0.818 235 A HN 0.491 nan 8.150 nan 0.000 0.445 236 G N -0.612 108.203 108.800 0.024 0.000 2.421 236 G HA2 -0.039 3.913 3.960 -0.014 0.000 0.217 236 G HA3 -0.039 3.913 3.960 -0.014 0.000 0.217 236 G C 1.544 176.473 174.900 0.048 0.000 1.143 236 G CA 0.830 45.946 45.100 0.027 0.000 0.784 236 G HN 0.425 nan 8.290 nan 0.000 0.541 237 L N -0.102 121.167 121.223 0.077 0.000 2.017 237 L HA -0.009 4.323 4.340 -0.014 0.000 0.208 237 L C 2.892 179.793 176.870 0.053 0.000 1.073 237 L CA 0.696 55.598 54.840 0.104 0.000 0.745 237 L CB -0.411 41.782 42.059 0.223 0.000 0.894 237 L HN 0.169 nan 8.230 nan 0.000 0.432 238 L N -0.484 120.779 121.223 0.068 0.000 2.083 238 L HA -0.216 4.116 4.340 -0.014 0.000 0.209 238 L C 2.856 179.715 176.870 -0.019 0.000 1.083 238 L CA 1.130 55.956 54.840 -0.023 0.000 0.752 238 L CB -0.700 41.377 42.059 0.031 0.000 0.899 238 L HN 0.262 nan 8.230 nan 0.000 0.433 239 A N 0.205 123.032 122.820 0.012 0.000 1.902 239 A HA -0.133 4.179 4.320 -0.014 0.000 0.217 239 A C 2.390 179.982 177.584 0.014 0.000 1.181 239 A CA 1.756 53.799 52.037 0.010 0.000 0.623 239 A CB -1.196 17.814 19.000 0.016 0.000 0.818 239 A HN 0.444 nan 8.150 nan 0.000 0.443 240 G N -0.876 107.940 108.800 0.026 0.000 2.422 240 G HA2 0.093 4.045 3.960 -0.014 0.000 0.218 240 G HA3 0.093 4.045 3.960 -0.014 0.000 0.218 240 G C 1.625 176.566 174.900 0.067 0.000 1.140 240 G CA 1.233 46.366 45.100 0.055 0.000 0.775 240 G HN 0.761 nan 8.290 nan 0.000 0.545 241 A N 0.754 123.577 122.820 0.005 0.000 1.930 241 A HA 0.279 4.591 4.320 -0.014 0.000 0.215 241 A C 2.638 180.212 177.584 -0.016 0.000 1.176 241 A CA 1.754 53.782 52.037 -0.015 0.000 0.632 241 A CB -0.762 18.152 19.000 -0.142 0.000 0.819 241 A HN 0.429 nan 8.150 nan 0.000 0.445 242 G N 0.666 109.448 108.800 -0.030 0.000 2.422 242 G HA2 -0.191 3.761 3.960 -0.014 0.000 0.218 242 G HA3 -0.191 3.761 3.960 -0.014 0.000 0.218 242 G C 1.441 176.334 174.900 -0.012 0.000 1.140 242 G CA 1.098 46.182 45.100 -0.027 0.000 0.775 242 G HN 0.798 nan 8.290 nan 0.000 0.545 243 E N 0.909 121.109 120.200 0.000 0.000 2.028 243 E HA 0.074 4.416 4.350 -0.014 0.000 0.190 243 E C 2.646 179.241 176.600 -0.009 0.000 0.984 243 E CA 0.970 57.369 56.400 -0.002 0.000 0.800 243 E CB -0.688 29.015 29.700 0.004 0.000 0.758 243 E HN 0.221 nan 8.360 nan 0.000 0.448 244 A N 2.569 125.392 122.820 0.005 0.000 1.883 244 A HA -0.282 4.030 4.320 -0.014 0.000 0.232 244 A C 1.779 179.349 177.584 -0.023 0.000 1.671 244 A CA 2.640 54.670 52.037 -0.012 0.000 0.748 244 A CB -1.458 17.588 19.000 0.077 0.000 0.850 244 A HN 0.594 nan 8.150 nan 0.000 0.488 245 A N 0.000 122.811 122.820 -0.014 0.000 2.254 245 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 245 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 245 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486