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 3ge4_1_K DATA FIRST_RESID 6 DATA SEQUENCE SMHATRNDLP SNTKTTMIAL LNENLAATID LALITKQAHW NLKGPQFIAV DATA SEQUENCE HEMLDGFRAE LDDHVDTIAE RAVQIGGTAY GTTQVVVKES RLKPYPTDIY DATA SEQUENCE AVHDHLVALI ERYGDVANLV RKSIKDADDA GDDDTADIFT AASRSLDKAL DATA SEQUENCE WFLEAHVQES N 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.634 174.600 0.057 0.000 1.055 6 S CA 0.000 58.244 58.200 0.074 0.000 1.107 6 S CB 0.000 63.298 63.200 0.163 0.000 0.593 7 M N 2.248 121.834 119.600 -0.023 0.000 2.472 7 M HA 0.627 5.107 4.480 0.000 0.000 0.331 7 M C -0.818 175.387 176.300 -0.157 0.000 1.170 7 M CA 0.049 55.342 55.300 -0.012 0.000 1.009 7 M CB 1.011 33.603 32.600 -0.013 0.000 1.672 7 M HN 0.332 nan 8.290 nan 0.000 0.453 8 H N -0.430 118.638 119.070 -0.002 0.000 2.821 8 H HA 0.699 5.255 4.556 0.000 0.000 0.373 8 H C -0.419 174.906 175.328 -0.005 0.000 1.165 8 H CA -0.600 55.444 56.048 -0.005 0.000 1.154 8 H CB 1.644 31.399 29.762 -0.012 0.000 1.765 8 H HN 0.850 nan 8.280 nan 0.000 0.549 9 A N 1.541 124.420 122.820 0.098 0.000 2.462 9 A HA 0.472 4.792 4.320 0.000 0.000 0.243 9 A C 0.185 177.801 177.584 0.054 0.000 1.076 9 A CA 0.356 52.424 52.037 0.052 0.000 0.773 9 A CB 0.135 19.155 19.000 0.033 0.000 1.010 9 A HN 0.591 nan 8.150 nan 0.000 0.493 10 T N 0.529 115.102 114.554 0.032 0.000 2.916 10 T HA 0.412 4.762 4.350 0.000 0.000 0.305 10 T C 0.834 175.541 174.700 0.012 0.000 1.119 10 T CA -0.746 61.366 62.100 0.021 0.000 1.008 10 T CB 0.964 69.842 68.868 0.017 0.000 1.129 10 T HN 0.566 nan 8.240 nan 0.000 0.480 11 R N 1.996 122.500 120.500 0.007 0.000 2.237 11 R HA 0.035 4.375 4.340 0.000 0.000 0.219 11 R C 0.862 177.163 176.300 0.001 0.000 1.080 11 R CA 0.112 56.214 56.100 0.003 0.000 0.995 11 R CB -0.695 29.606 30.300 0.001 0.000 0.875 11 R HN 0.573 nan 8.270 nan 0.000 0.462 12 N N 3.040 121.741 118.700 0.001 0.000 2.374 12 N HA -0.121 4.619 4.740 0.000 0.000 0.269 12 N C -0.049 175.462 175.510 0.000 0.000 1.310 12 N CA 0.432 53.481 53.050 -0.002 0.000 0.877 12 N CB 0.645 39.130 38.487 -0.003 0.000 1.096 12 N HN 0.121 nan 8.380 nan 0.000 0.484 13 D N 3.792 124.191 120.400 -0.001 0.000 2.395 13 D HA 0.029 4.669 4.640 0.000 0.000 0.226 13 D C 0.652 176.952 176.300 0.001 0.000 1.146 13 D CA -0.281 53.719 54.000 0.001 0.000 0.830 13 D CB -0.441 40.359 40.800 0.000 0.000 0.958 13 D HN 0.391 nan 8.370 nan 0.000 0.501 14 L N 0.762 121.985 121.223 0.000 0.000 2.559 14 L HA 0.095 4.436 4.340 0.000 0.000 0.282 14 L C -1.804 175.068 176.870 0.004 0.000 1.232 14 L CA -1.093 53.748 54.840 0.002 0.000 0.885 14 L CB 0.106 42.166 42.059 0.001 0.000 1.131 14 L HN -0.122 nan 8.230 nan 0.000 0.498 15 P HA 0.029 nan 4.420 nan 0.000 0.267 15 P C 0.294 177.599 177.300 0.008 0.000 1.200 15 P CA 0.005 63.108 63.100 0.006 0.000 0.772 15 P CB 0.733 32.437 31.700 0.006 0.000 0.855 16 S N 1.882 117.586 115.700 0.008 0.000 2.383 16 S HA -0.194 4.276 4.470 0.000 0.000 0.229 16 S C 1.538 176.145 174.600 0.012 0.000 1.030 16 S CA 1.936 60.141 58.200 0.009 0.000 1.002 16 S CB -0.892 62.313 63.200 0.007 0.000 0.829 16 S HN 0.688 nan 8.310 nan 0.000 0.467 17 N N 1.402 120.108 118.700 0.011 0.000 2.270 17 N HA -0.058 4.682 4.740 0.000 0.000 0.181 17 N C 1.342 176.862 175.510 0.016 0.000 1.016 17 N CA 1.646 54.703 53.050 0.013 0.000 0.870 17 N CB -1.343 37.150 38.487 0.010 0.000 0.979 17 N HN 0.229 nan 8.380 nan 0.000 0.431 18 T N 0.971 115.534 114.554 0.015 0.000 2.708 18 T HA -0.089 4.261 4.350 0.000 0.000 0.266 18 T C 1.568 176.281 174.700 0.022 0.000 1.037 18 T CA 1.499 63.611 62.100 0.019 0.000 1.146 18 T CB -0.182 68.695 68.868 0.015 0.000 0.865 18 T HN 0.341 nan 8.240 nan 0.000 0.435 19 K N 0.614 121.025 120.400 0.019 0.000 2.020 19 K HA -0.127 4.193 4.320 0.000 0.000 0.212 19 K C 2.633 179.251 176.600 0.031 0.000 1.050 19 K CA 1.772 58.072 56.287 0.022 0.000 0.929 19 K CB -0.540 31.971 32.500 0.019 0.000 0.714 19 K HN 0.243 nan 8.250 nan 0.000 0.443 20 T N 0.594 115.165 114.554 0.029 0.000 2.708 20 T HA -0.152 4.198 4.350 0.000 0.000 0.266 20 T C 2.121 176.844 174.700 0.039 0.000 1.037 20 T CA 2.049 64.169 62.100 0.033 0.000 1.146 20 T CB -0.471 68.412 68.868 0.025 0.000 0.865 20 T HN 0.541 nan 8.240 nan 0.000 0.435 21 T N 0.252 114.827 114.554 0.035 0.000 2.904 21 T HA 0.048 4.398 4.350 0.000 0.000 0.267 21 T C 1.971 176.705 174.700 0.056 0.000 1.059 21 T CA 0.592 62.715 62.100 0.039 0.000 1.137 21 T CB -0.238 68.649 68.868 0.031 0.000 0.879 21 T HN 0.077 nan 8.240 nan 0.000 0.467 22 M N 0.853 120.488 119.600 0.058 0.000 2.200 22 M HA 0.277 4.757 4.480 0.000 0.000 0.265 22 M C 2.331 178.681 176.300 0.083 0.000 1.066 22 M CA 0.730 56.077 55.300 0.077 0.000 1.127 22 M CB -1.014 31.617 32.600 0.052 0.000 1.379 22 M HN 0.315 nan 8.290 nan 0.000 0.420 23 I N 0.355 120.965 120.570 0.067 0.000 2.208 23 I HA -0.276 3.894 4.170 0.000 0.000 0.245 23 I C 2.605 178.784 176.117 0.103 0.000 1.097 23 I CA 1.332 62.681 61.300 0.080 0.000 1.363 23 I CB -0.609 37.438 38.000 0.079 0.000 1.051 23 I HN 0.207 nan 8.210 nan 0.000 0.413 24 A N 0.604 123.475 122.820 0.086 0.000 1.877 24 A HA -0.214 4.106 4.320 0.000 0.000 0.216 24 A C 2.253 179.887 177.584 0.082 0.000 1.186 24 A CA 1.577 53.659 52.037 0.074 0.000 0.620 24 A CB -0.817 18.210 19.000 0.044 0.000 0.822 24 A HN 0.380 nan 8.150 nan 0.000 0.443 25 L N -0.281 121.001 121.223 0.099 0.000 2.046 25 L HA -0.088 4.252 4.340 0.000 0.000 0.208 25 L C 2.287 179.284 176.870 0.211 0.000 1.077 25 L CA 1.621 56.533 54.840 0.119 0.000 0.747 25 L CB -0.540 41.609 42.059 0.149 0.000 0.896 25 L HN 0.398 nan 8.230 nan 0.000 0.432 26 L N -0.399 120.978 121.223 0.257 0.000 2.017 26 L HA -0.231 4.109 4.340 0.000 0.000 0.208 26 L C 2.386 179.367 176.870 0.186 0.000 1.073 26 L CA 1.407 56.410 54.840 0.272 0.000 0.745 26 L CB -0.809 41.323 42.059 0.121 0.000 0.894 26 L HN 0.371 nan 8.230 nan 0.000 0.432 27 N N -0.310 118.480 118.700 0.149 0.000 2.223 27 N HA -0.221 4.519 4.740 0.000 0.000 0.185 27 N C 1.772 177.341 175.510 0.098 0.000 1.016 27 N CA 1.158 54.294 53.050 0.144 0.000 0.863 27 N CB -0.050 38.554 38.487 0.195 0.000 0.983 27 N HN 0.442 nan 8.380 nan 0.000 0.429 28 E N 0.999 121.241 120.200 0.070 0.000 2.051 28 E HA -0.123 4.227 4.350 0.000 0.000 0.192 28 E C 1.384 177.993 176.600 0.016 0.000 0.991 28 E CA 0.925 57.340 56.400 0.025 0.000 0.799 28 E CB 0.058 29.757 29.700 -0.001 0.000 0.748 28 E HN 0.330 nan 8.360 nan 0.000 0.449 29 N N 0.539 119.261 118.700 0.036 0.000 2.270 29 N HA -0.136 4.604 4.740 0.000 0.000 0.181 29 N C 1.993 177.541 175.510 0.064 0.000 1.016 29 N CA 0.545 53.612 53.050 0.028 0.000 0.870 29 N CB -0.088 38.444 38.487 0.075 0.000 0.979 29 N HN 0.175 nan 8.380 nan 0.000 0.431 30 L N 1.645 122.924 121.223 0.093 0.000 2.017 30 L HA -0.062 4.278 4.340 0.000 0.000 0.208 30 L C 2.276 179.173 176.870 0.046 0.000 1.073 30 L CA 1.502 56.387 54.840 0.075 0.000 0.745 30 L CB -0.837 41.274 42.059 0.087 0.000 0.894 30 L HN 0.044 nan 8.230 nan 0.000 0.432 31 A N -0.520 122.326 122.820 0.044 0.000 1.902 31 A HA -0.120 4.200 4.320 0.000 0.000 0.217 31 A C 2.453 180.038 177.584 0.001 0.000 1.181 31 A CA 1.918 53.971 52.037 0.027 0.000 0.623 31 A CB -1.224 17.791 19.000 0.025 0.000 0.818 31 A HN 0.578 nan 8.150 nan 0.000 0.443 32 A N -0.298 122.514 122.820 -0.014 0.000 1.902 32 A HA -0.121 4.199 4.320 0.000 0.000 0.217 32 A C 2.453 179.997 177.584 -0.066 0.000 1.181 32 A CA 2.652 54.663 52.037 -0.044 0.000 0.623 32 A CB -1.361 17.603 19.000 -0.061 0.000 0.818 32 A HN 0.768 nan 8.150 nan 0.000 0.443 33 T N -1.894 112.630 114.554 -0.049 0.000 2.896 33 T HA 0.029 4.379 4.350 0.000 0.000 0.263 33 T C 1.840 176.509 174.700 -0.051 0.000 1.050 33 T CA 1.219 63.281 62.100 -0.062 0.000 1.140 33 T CB -0.503 68.355 68.868 -0.017 0.000 0.877 33 T HN 0.318 nan 8.240 nan 0.000 0.457 34 I N 1.853 122.410 120.570 -0.021 0.000 2.179 34 I HA -0.126 4.044 4.170 0.000 0.000 0.242 34 I C 2.673 178.774 176.117 -0.028 0.000 1.088 34 I CA 1.711 63.003 61.300 -0.014 0.000 1.357 34 I CB -0.439 37.566 38.000 0.009 0.000 1.051 34 I HN 0.212 nan 8.210 nan 0.000 0.409 35 D N 0.926 121.309 120.400 -0.029 0.000 2.104 35 D HA -0.206 4.434 4.640 0.000 0.000 0.194 35 D C 2.045 178.304 176.300 -0.069 0.000 0.994 35 D CA 1.273 55.254 54.000 -0.031 0.000 0.830 35 D CB -0.096 40.693 40.800 -0.019 0.000 0.959 35 D HN 0.102 nan 8.370 nan 0.000 0.452 36 L N 0.392 121.547 121.223 -0.113 0.000 2.083 36 L HA -0.048 4.293 4.340 0.000 0.000 0.209 36 L C 2.217 178.991 176.870 -0.159 0.000 1.083 36 L CA 1.900 56.625 54.840 -0.192 0.000 0.752 36 L CB -0.874 40.984 42.059 -0.336 0.000 0.899 36 L HN 0.065 nan 8.230 nan 0.000 0.433 37 A N -0.855 121.897 122.820 -0.112 0.000 1.883 37 A HA -0.218 4.102 4.320 0.000 0.000 0.217 37 A C 2.141 179.660 177.584 -0.108 0.000 1.186 37 A CA 2.134 54.120 52.037 -0.085 0.000 0.624 37 A CB -0.879 18.089 19.000 -0.054 0.000 0.822 37 A HN 0.393 nan 8.150 nan 0.000 0.444 38 L N -0.400 120.771 121.223 -0.086 0.000 2.093 38 L HA -0.083 4.257 4.340 0.000 0.000 0.208 38 L C 2.382 179.161 176.870 -0.152 0.000 1.085 38 L CA 1.353 56.144 54.840 -0.081 0.000 0.755 38 L CB -0.558 41.496 42.059 -0.009 0.000 0.904 38 L HN 0.393 nan 8.230 nan 0.000 0.435 39 I N -1.123 119.342 120.570 -0.174 0.000 2.208 39 I HA -0.344 3.826 4.170 0.000 0.000 0.245 39 I C 2.262 178.132 176.117 -0.411 0.000 1.097 39 I CA 1.560 62.654 61.300 -0.344 0.000 1.363 39 I CB -0.563 37.250 38.000 -0.312 0.000 1.051 39 I HN 0.279 nan 8.210 nan 0.000 0.413 40 T N 0.506 114.921 114.554 -0.231 0.000 2.708 40 T HA -0.167 4.184 4.350 0.000 0.000 0.266 40 T C 1.989 176.485 174.700 -0.341 0.000 1.037 40 T CA 1.100 63.103 62.100 -0.161 0.000 1.146 40 T CB -0.097 68.782 68.868 0.018 0.000 0.865 40 T HN 0.179 nan 8.240 nan 0.000 0.435 41 K N 0.855 120.969 120.400 -0.478 0.000 2.057 41 K HA -0.049 4.271 4.320 0.000 0.000 0.206 41 K C 2.473 178.440 176.600 -1.056 0.000 1.050 41 K CA 1.112 56.849 56.287 -0.918 0.000 0.935 41 K CB -0.440 31.428 32.500 -1.053 0.000 0.715 41 K HN 0.296 nan 8.250 nan 0.000 0.439 42 Q N 0.980 120.450 119.800 -0.550 0.000 2.077 42 Q HA -0.156 4.185 4.340 0.000 0.000 0.206 42 Q C 1.835 177.782 176.000 -0.089 0.000 0.989 42 Q CA 2.367 58.098 55.803 -0.120 0.000 0.853 42 Q CB -0.400 28.327 28.738 -0.018 0.000 0.907 42 Q HN 0.272 nan 8.270 nan 0.000 0.418 43 A N -0.656 122.015 122.820 -0.248 0.000 1.877 43 A HA -0.225 4.095 4.320 0.000 0.000 0.216 43 A C 2.018 179.401 177.584 -0.334 0.000 1.186 43 A CA 1.843 53.672 52.037 -0.346 0.000 0.620 43 A CB -1.206 17.657 19.000 -0.227 0.000 0.822 43 A HN 0.757 nan 8.150 nan 0.000 0.443 44 H N -1.742 117.090 119.070 -0.397 0.000 2.353 44 H HA -0.224 4.333 4.556 0.000 0.000 0.298 44 H C 1.774 177.117 175.328 0.025 0.000 1.103 44 H CA 2.504 58.352 56.048 -0.334 0.000 1.293 44 H CB -0.208 29.201 29.762 -0.588 0.000 1.372 44 H HN 0.626 nan 8.280 nan 0.000 0.501 45 W N 0.371 121.692 121.300 0.034 0.000 2.453 45 W HA 0.047 4.707 4.660 0.000 0.000 0.289 45 W C 1.433 178.010 176.519 0.097 0.000 1.215 45 W CA 0.558 57.938 57.345 0.060 0.000 1.297 45 W CB -0.450 29.076 29.460 0.110 0.000 1.113 45 W HN 0.365 nan 8.180 nan 0.000 0.551 46 N N 0.560 119.431 118.700 0.286 0.000 2.236 46 N HA 0.049 4.790 4.740 0.000 0.000 0.196 46 N C 0.790 176.474 175.510 0.291 0.000 1.114 46 N CA 0.068 53.303 53.050 0.308 0.000 0.859 46 N CB 0.491 39.180 38.487 0.337 0.000 0.982 46 N HN 0.134 nan 8.380 nan 0.000 0.493 47 L N -0.466 120.822 121.223 0.109 0.000 2.452 47 L HA 0.402 4.742 4.340 0.000 0.000 0.267 47 L C -0.406 176.692 176.870 0.379 0.000 1.188 47 L CA -0.023 54.933 54.840 0.194 0.000 0.821 47 L CB 0.510 42.577 42.059 0.013 0.000 1.102 47 L HN -0.231 nan 8.230 nan 0.000 0.470 48 K N 1.955 122.559 120.400 0.340 0.000 2.523 48 K HA 0.798 5.118 4.320 0.000 0.000 0.257 48 K C -0.585 176.133 176.600 0.196 0.000 0.932 48 K CA -0.362 56.056 56.287 0.218 0.000 0.812 48 K CB 2.202 34.791 32.500 0.149 0.000 1.326 48 K HN 1.116 nan 8.250 nan 0.000 0.433 49 G N 1.539 110.424 108.800 0.141 0.000 2.361 49 G HA2 -0.042 3.918 3.960 0.000 0.000 0.331 49 G HA3 -0.042 3.918 3.960 0.000 0.000 0.331 49 G C -2.581 172.394 174.900 0.125 0.000 1.324 49 G CA -1.044 44.128 45.100 0.120 0.000 0.984 49 G HN 0.333 nan 8.290 nan 0.000 0.586 50 P HA -0.070 nan 4.420 nan 0.000 0.217 50 P C 1.320 178.677 177.300 0.095 0.000 1.148 50 P CA 1.367 64.515 63.100 0.080 0.000 0.828 50 P CB 0.075 31.812 31.700 0.062 0.000 0.783 51 Q N -2.246 117.613 119.800 0.098 0.000 2.280 51 Q HA 0.077 4.417 4.340 0.000 0.000 0.202 51 Q C 1.411 177.446 176.000 0.059 0.000 0.903 51 Q CA -0.318 55.524 55.803 0.066 0.000 0.948 51 Q CB -0.572 28.188 28.738 0.037 0.000 1.058 51 Q HN 0.164 nan 8.270 nan 0.000 0.493 52 F N 1.391 121.335 119.950 -0.010 0.000 2.027 52 F HA -0.338 4.190 4.527 0.000 0.000 0.297 52 F C 1.722 177.512 175.800 -0.017 0.000 1.129 52 F CA 1.735 59.719 58.000 -0.027 0.000 1.195 52 F CB -0.185 38.784 39.000 -0.052 0.000 0.960 52 F HN 0.193 nan 8.300 nan 0.000 0.485 53 I N 0.613 121.087 120.570 -0.160 0.000 2.353 53 I HA -0.063 4.107 4.170 0.000 0.000 0.248 53 I C 2.402 178.394 176.117 -0.207 0.000 1.119 53 I CA 1.531 62.666 61.300 -0.275 0.000 1.417 53 I CB -1.180 36.844 38.000 0.040 0.000 1.078 53 I HN 0.258 nan 8.210 nan 0.000 0.421 54 A N -0.421 122.323 122.820 -0.127 0.000 1.877 54 A HA -0.152 4.168 4.320 0.000 0.000 0.216 54 A C 2.360 179.836 177.584 -0.181 0.000 1.186 54 A CA 2.228 54.196 52.037 -0.114 0.000 0.620 54 A CB -1.169 17.795 19.000 -0.059 0.000 0.822 54 A HN 0.290 nan 8.150 nan 0.000 0.443 55 V N -0.713 119.064 119.914 -0.228 0.000 2.453 55 V HA -0.208 3.912 4.120 0.000 0.000 0.247 55 V C 2.397 178.306 176.094 -0.308 0.000 1.048 55 V CA 2.262 64.381 62.300 -0.302 0.000 1.049 55 V CB -1.025 30.610 31.823 -0.313 0.000 0.672 55 V HN 0.830 nan 8.190 nan 0.000 0.457 56 H N 1.094 119.866 119.070 -0.497 0.000 2.289 56 H HA -0.214 4.343 4.556 0.000 0.000 0.296 56 H C 2.287 177.511 175.328 -0.174 0.000 1.091 56 H CA 2.536 58.295 56.048 -0.482 0.000 1.274 56 H CB -0.007 29.149 29.762 -1.010 0.000 1.364 56 H HN 0.519 nan 8.280 nan 0.000 0.490 57 E N -0.304 119.777 120.200 -0.199 0.000 2.072 57 E HA -0.186 4.164 4.350 0.000 0.000 0.191 57 E C 2.421 178.872 176.600 -0.249 0.000 0.985 57 E CA 0.993 57.285 56.400 -0.180 0.000 0.801 57 E CB -0.156 29.490 29.700 -0.091 0.000 0.750 57 E HN 0.536 nan 8.360 nan 0.000 0.452 58 M N 0.882 120.302 119.600 -0.300 0.000 2.082 58 M HA -0.217 4.263 4.480 0.000 0.000 0.258 58 M C 2.046 177.923 176.300 -0.706 0.000 1.069 58 M CA 1.552 56.596 55.300 -0.427 0.000 1.102 58 M CB -0.037 32.289 32.600 -0.456 0.000 1.336 58 M HN 0.102 nan 8.290 nan 0.000 0.404 59 L N -0.255 120.581 121.223 -0.645 0.000 2.131 59 L HA -0.224 4.116 4.340 0.000 0.000 0.210 59 L C 1.865 178.465 176.870 -0.450 0.000 1.092 59 L CA 0.905 55.378 54.840 -0.612 0.000 0.759 59 L CB -0.909 40.916 42.059 -0.389 0.000 0.903 59 L HN 0.281 nan 8.230 nan 0.000 0.435 60 D N 0.261 120.372 120.400 -0.480 0.000 2.144 60 D HA -0.132 4.509 4.640 0.000 0.000 0.199 60 D C 2.156 178.335 176.300 -0.203 0.000 0.984 60 D CA 1.407 55.153 54.000 -0.423 0.000 0.834 60 D CB -0.229 40.327 40.800 -0.408 0.000 0.955 60 D HN 0.303 nan 8.370 nan 0.000 0.465 61 G N -0.033 108.675 108.800 -0.154 0.000 2.418 61 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 61 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 61 G C 1.375 176.366 174.900 0.153 0.000 1.158 61 G CA 0.254 45.353 45.100 -0.002 0.000 0.771 61 G HN 0.150 nan 8.290 nan 0.000 0.545 62 F N 1.205 121.120 119.950 -0.059 0.000 2.102 62 F HA 0.002 4.529 4.527 0.000 0.000 0.298 62 F C 2.661 178.455 175.800 -0.009 0.000 1.105 62 F CA 1.165 59.161 58.000 -0.007 0.000 1.239 62 F CB -0.933 38.080 39.000 0.020 0.000 0.991 62 F HN 0.115 nan 8.300 nan 0.000 0.474 63 R N 1.033 121.605 120.500 0.120 0.000 2.081 63 R HA -0.061 4.280 4.340 0.000 0.000 0.235 63 R C 2.170 178.466 176.300 -0.008 0.000 1.131 63 R CA 1.576 57.680 56.100 0.006 0.000 0.960 63 R CB -1.058 29.165 30.300 -0.129 0.000 0.856 63 R HN 0.143 nan 8.270 nan 0.000 0.436 64 A N 0.702 123.512 122.820 -0.017 0.000 1.908 64 A HA -0.196 4.124 4.320 0.000 0.000 0.218 64 A C 2.027 179.599 177.584 -0.019 0.000 1.181 64 A CA 1.859 53.881 52.037 -0.024 0.000 0.627 64 A CB -0.548 18.436 19.000 -0.026 0.000 0.818 64 A HN 0.570 nan 8.150 nan 0.000 0.445 65 E N -0.315 119.897 120.200 0.020 0.000 2.072 65 E HA -0.110 4.241 4.350 0.000 0.000 0.191 65 E C 1.994 178.611 176.600 0.029 0.000 0.985 65 E CA 0.993 57.398 56.400 0.008 0.000 0.801 65 E CB -0.281 29.470 29.700 0.084 0.000 0.750 65 E HN 0.616 nan 8.360 nan 0.000 0.452 66 L N 1.326 122.593 121.223 0.074 0.000 2.046 66 L HA -0.223 4.117 4.340 0.000 0.000 0.208 66 L C 2.009 178.894 176.870 0.026 0.000 1.077 66 L CA 0.974 55.858 54.840 0.074 0.000 0.747 66 L CB -0.380 41.693 42.059 0.023 0.000 0.896 66 L HN 0.087 nan 8.230 nan 0.000 0.432 67 D N 0.040 120.432 120.400 -0.013 0.000 2.123 67 D HA -0.198 4.442 4.640 0.000 0.000 0.196 67 D C 1.786 178.052 176.300 -0.056 0.000 0.992 67 D CA 1.298 55.281 54.000 -0.029 0.000 0.833 67 D CB -0.228 40.551 40.800 -0.036 0.000 0.954 67 D HN 0.306 nan 8.370 nan 0.000 0.455 68 D N -0.391 119.936 120.400 -0.122 0.000 2.117 68 D HA -0.113 4.528 4.640 0.000 0.000 0.198 68 D C 1.986 178.161 176.300 -0.208 0.000 0.982 68 D CA 0.844 54.724 54.000 -0.199 0.000 0.828 68 D CB -0.281 40.337 40.800 -0.303 0.000 0.967 68 D HN 0.401 nan 8.370 nan 0.000 0.464 69 H N 0.089 119.149 119.070 -0.016 0.000 2.395 69 H HA 0.012 4.569 4.556 0.000 0.000 0.299 69 H C 2.393 177.717 175.328 -0.008 0.000 1.070 69 H CA 0.346 56.387 56.048 -0.011 0.000 1.356 69 H CB -0.281 29.479 29.762 -0.004 0.000 1.401 69 H HN 0.006 nan 8.280 nan 0.000 0.524 70 V N 1.248 121.215 119.914 0.089 0.000 2.255 70 V HA -0.273 3.848 4.120 0.000 0.000 0.247 70 V C 2.268 178.375 176.094 0.022 0.000 1.051 70 V CA 2.310 64.639 62.300 0.048 0.000 1.018 70 V CB -0.480 31.357 31.823 0.023 0.000 0.641 70 V HN 0.354 nan 8.190 nan 0.000 0.445 71 D N -0.666 119.732 120.400 -0.003 0.000 2.117 71 D HA -0.164 4.476 4.640 0.000 0.000 0.197 71 D C 2.183 178.471 176.300 -0.021 0.000 0.987 71 D CA 1.833 55.822 54.000 -0.019 0.000 0.829 71 D CB -0.074 40.705 40.800 -0.034 0.000 0.961 71 D HN 0.420 nan 8.370 nan 0.000 0.460 72 T N -0.151 114.393 114.554 -0.016 0.000 2.746 72 T HA -0.092 4.258 4.350 0.000 0.000 0.267 72 T C 2.044 176.722 174.700 -0.037 0.000 1.039 72 T CA 0.852 62.938 62.100 -0.023 0.000 1.142 72 T CB -0.209 68.659 68.868 -0.001 0.000 0.866 72 T HN 0.183 nan 8.240 nan 0.000 0.444 73 I N 1.259 121.823 120.570 -0.011 0.000 2.163 73 I HA -0.165 4.005 4.170 0.000 0.000 0.240 73 I C 2.943 179.049 176.117 -0.017 0.000 1.081 73 I CA 1.126 62.410 61.300 -0.027 0.000 1.353 73 I CB -0.501 37.538 38.000 0.064 0.000 1.054 73 I HN 0.186 nan 8.210 nan 0.000 0.407 74 A N 0.466 123.286 122.820 -0.000 0.000 1.883 74 A HA -0.256 4.064 4.320 0.000 0.000 0.217 74 A C 2.209 179.774 177.584 -0.031 0.000 1.186 74 A CA 1.916 53.948 52.037 -0.009 0.000 0.624 74 A CB -0.693 18.301 19.000 -0.010 0.000 0.822 74 A HN 0.463 nan 8.150 nan 0.000 0.444 75 E N -1.182 118.995 120.200 -0.037 0.000 2.150 75 E HA -0.207 4.144 4.350 0.000 0.000 0.193 75 E C 2.261 178.831 176.600 -0.049 0.000 0.985 75 E CA 1.110 57.483 56.400 -0.045 0.000 0.814 75 E CB -0.108 29.566 29.700 -0.044 0.000 0.752 75 E HN 0.468 nan 8.360 nan 0.000 0.466 76 R N 1.287 121.751 120.500 -0.059 0.000 2.096 76 R HA -0.085 4.255 4.340 0.000 0.000 0.235 76 R C 1.995 178.265 176.300 -0.050 0.000 1.127 76 R CA 1.575 57.633 56.100 -0.071 0.000 0.968 76 R CB -0.639 29.588 30.300 -0.122 0.000 0.861 76 R HN 0.135 nan 8.270 nan 0.000 0.440 77 A N -0.321 122.478 122.820 -0.035 0.000 1.940 77 A HA -0.106 4.214 4.320 0.000 0.000 0.219 77 A C 2.278 179.854 177.584 -0.014 0.000 1.176 77 A CA 1.841 53.873 52.037 -0.009 0.000 0.631 77 A CB -0.637 18.372 19.000 0.014 0.000 0.814 77 A HN 0.190 nan 8.150 nan 0.000 0.446 78 V N -0.387 119.507 119.914 -0.032 0.000 2.379 78 V HA -0.280 3.840 4.120 0.000 0.000 0.245 78 V C 2.554 178.631 176.094 -0.029 0.000 1.044 78 V CA 2.078 64.354 62.300 -0.039 0.000 1.036 78 V CB -0.961 30.825 31.823 -0.062 0.000 0.664 78 V HN 0.627 nan 8.190 nan 0.000 0.453 79 Q N 0.113 119.894 119.800 -0.032 0.000 2.181 79 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 79 Q C 1.926 177.917 176.000 -0.015 0.000 0.980 79 Q CA 1.984 57.771 55.803 -0.027 0.000 0.862 79 Q CB -0.250 28.468 28.738 -0.034 0.000 0.905 79 Q HN 0.875 nan 8.270 nan 0.000 0.429 80 I N -4.469 116.095 120.570 -0.011 0.000 3.855 80 I HA 0.403 4.573 4.170 0.000 0.000 0.327 80 I C 0.744 176.870 176.117 0.015 0.000 1.359 80 I CA 0.495 61.794 61.300 -0.001 0.000 1.142 80 I CB 0.120 38.117 38.000 -0.004 0.000 1.041 80 I HN 0.180 nan 8.210 nan 0.000 0.403 81 G N 0.615 109.428 108.800 0.022 0.000 2.179 81 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 81 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 81 G C 0.381 175.320 174.900 0.065 0.000 0.990 81 G CA -0.335 44.794 45.100 0.049 0.000 0.646 81 G HN 0.826 nan 8.290 nan 0.000 0.517 82 G N -1.029 107.797 108.800 0.043 0.000 2.613 82 G HA2 0.663 4.623 3.960 0.000 0.000 0.303 82 G HA3 0.663 4.623 3.960 0.000 0.000 0.303 82 G C -0.315 174.589 174.900 0.007 0.000 1.312 82 G CA 0.308 45.437 45.100 0.048 0.000 1.036 82 G HN 0.513 nan 8.290 nan 0.000 0.513 83 T N 0.250 114.780 114.554 -0.040 0.000 2.829 83 T HA 0.593 4.943 4.350 0.000 0.000 0.282 83 T C 0.219 174.702 174.700 -0.362 0.000 0.990 83 T CA -0.020 61.926 62.100 -0.255 0.000 1.028 83 T CB 1.504 70.113 68.868 -0.432 0.000 0.951 83 T HN 0.788 nan 8.240 nan 0.000 0.460 84 A N 2.885 125.496 122.820 -0.349 0.000 2.289 84 A HA 0.634 4.954 4.320 0.000 0.000 0.298 84 A C -1.211 176.160 177.584 -0.354 0.000 1.208 84 A CA -0.499 51.401 52.037 -0.227 0.000 0.845 84 A CB 0.047 18.983 19.000 -0.107 0.000 1.125 84 A HN 0.848 nan 8.150 nan 0.000 0.517 85 Y N 1.451 121.762 120.300 0.019 0.000 2.402 85 Y HA 0.506 5.056 4.550 0.000 0.000 0.332 85 Y C 1.147 177.056 175.900 0.016 0.000 0.960 85 Y CA 0.010 58.120 58.100 0.017 0.000 1.228 85 Y CB 1.966 40.438 38.460 0.018 0.000 1.120 85 Y HN 0.733 nan 8.280 nan 0.000 0.491 86 G N 1.066 109.935 108.800 0.116 0.000 4.165 86 G HA2 0.067 4.027 3.960 0.000 0.000 0.287 86 G HA3 0.067 4.027 3.960 0.000 0.000 0.287 86 G C 0.092 175.030 174.900 0.062 0.000 1.019 86 G CA -0.320 44.825 45.100 0.074 0.000 0.806 86 G HN 0.532 nan 8.290 nan 0.000 0.447 87 T N -2.041 112.560 114.554 0.077 0.000 2.828 87 T HA 0.333 4.683 4.350 0.000 0.000 0.290 87 T C 1.990 176.723 174.700 0.055 0.000 1.019 87 T CA 0.736 62.872 62.100 0.060 0.000 1.031 87 T CB 1.262 70.169 68.868 0.065 0.000 1.001 87 T HN 0.161 nan 8.240 nan 0.000 0.531 88 T N -0.390 114.191 114.554 0.046 0.000 2.759 88 T HA -0.222 4.128 4.350 0.000 0.000 0.269 88 T C 1.801 176.525 174.700 0.040 0.000 1.042 88 T CA 1.402 63.528 62.100 0.043 0.000 1.140 88 T CB -0.608 68.286 68.868 0.042 0.000 0.864 88 T HN 0.613 nan 8.240 nan 0.000 0.455 89 Q N 0.711 120.536 119.800 0.041 0.000 2.119 89 Q HA 0.098 4.438 4.340 0.000 0.000 0.201 89 Q C 2.578 178.597 176.000 0.031 0.000 0.972 89 Q CA 1.045 56.869 55.803 0.034 0.000 0.847 89 Q CB -0.703 28.055 28.738 0.033 0.000 0.903 89 Q HN 0.467 nan 8.270 nan 0.000 0.433 90 V N -0.485 119.455 119.914 0.044 0.000 2.307 90 V HA -0.201 3.919 4.120 0.000 0.000 0.245 90 V C 2.068 178.180 176.094 0.029 0.000 1.045 90 V CA 1.366 63.688 62.300 0.037 0.000 1.024 90 V CB -0.480 31.392 31.823 0.081 0.000 0.651 90 V HN 0.178 nan 8.190 nan 0.000 0.449 91 V N -0.526 119.412 119.914 0.039 0.000 2.343 91 V HA -0.217 3.903 4.120 0.000 0.000 0.247 91 V C 2.450 178.557 176.094 0.022 0.000 1.051 91 V CA 1.977 64.295 62.300 0.031 0.000 1.036 91 V CB -0.407 31.436 31.823 0.032 0.000 0.654 91 V HN 0.432 nan 8.190 nan 0.000 0.451 92 V N 0.328 120.256 119.914 0.024 0.000 2.594 92 V HA -0.236 3.885 4.120 0.000 0.000 0.253 92 V C 2.718 178.820 176.094 0.014 0.000 1.069 92 V CA 2.632 64.945 62.300 0.022 0.000 1.082 92 V CB -0.332 31.507 31.823 0.027 0.000 0.680 92 V HN 0.681 nan 8.190 nan 0.000 0.469 93 K N -1.100 119.305 120.400 0.008 0.000 2.098 93 K HA 0.003 4.323 4.320 0.000 0.000 0.203 93 K C 1.857 178.453 176.600 -0.008 0.000 1.051 93 K CA 1.191 57.476 56.287 -0.002 0.000 0.957 93 K CB -0.280 32.214 32.500 -0.011 0.000 0.738 93 K HN 0.560 nan 8.250 nan 0.000 0.447 94 E N 0.231 120.426 120.200 -0.007 0.000 2.415 94 E HA 0.077 4.427 4.350 0.000 0.000 0.197 94 E C 0.339 176.934 176.600 -0.007 0.000 1.007 94 E CA 0.131 56.523 56.400 -0.012 0.000 0.890 94 E CB 0.416 30.108 29.700 -0.014 0.000 0.891 94 E HN 0.380 nan 8.360 nan 0.000 0.496 95 S N 0.873 116.572 115.700 -0.002 0.000 2.528 95 S HA 0.156 4.626 4.470 0.000 0.000 0.277 95 S C 0.778 175.375 174.600 -0.005 0.000 1.297 95 S CA -0.370 57.827 58.200 -0.005 0.000 1.052 95 S CB 0.563 63.763 63.200 -0.001 0.000 0.917 95 S HN 0.041 nan 8.310 nan 0.000 0.492 96 R N 3.396 123.889 120.500 -0.012 0.000 2.388 96 R HA 0.280 4.621 4.340 0.000 0.000 0.247 96 R C -0.221 176.078 176.300 -0.002 0.000 0.931 96 R CA -0.147 55.948 56.100 -0.008 0.000 1.082 96 R CB -0.070 30.221 30.300 -0.015 0.000 1.135 96 R HN 0.526 nan 8.270 nan 0.000 0.525 97 L N 2.071 123.294 121.223 0.001 0.000 2.410 97 L HA 0.102 4.443 4.340 0.000 0.000 0.273 97 L C 0.717 177.606 176.870 0.032 0.000 1.152 97 L CA -0.062 54.787 54.840 0.015 0.000 0.855 97 L CB 0.391 42.458 42.059 0.015 0.000 1.129 97 L HN 0.011 nan 8.230 nan 0.000 0.463 98 K N 4.846 125.269 120.400 0.038 0.000 2.484 98 K HA 0.092 4.413 4.320 0.000 0.000 0.280 98 K C -2.166 174.471 176.600 0.062 0.000 1.013 98 K CA -1.299 55.010 56.287 0.037 0.000 1.029 98 K CB 0.523 33.038 32.500 0.025 0.000 0.902 98 K HN 0.224 nan 8.250 nan 0.000 0.481 99 P HA -0.157 nan 4.420 nan 0.000 0.261 99 P C -1.112 176.245 177.300 0.095 0.000 1.173 99 P CA 0.374 63.520 63.100 0.077 0.000 0.760 99 P CB 0.116 31.845 31.700 0.049 0.000 0.783 100 Y N 6.534 126.848 120.300 0.024 0.000 2.425 100 Y HA 0.202 4.753 4.550 0.000 0.000 0.331 100 Y C -1.559 174.353 175.900 0.020 0.000 1.157 100 Y CA -1.828 56.290 58.100 0.029 0.000 1.372 100 Y CB 0.048 38.537 38.460 0.049 0.000 1.253 100 Y HN 0.365 nan 8.280 nan 0.000 0.536 101 P HA 0.079 nan 4.420 nan 0.000 0.276 101 P C -0.060 177.164 177.300 -0.125 0.000 1.230 101 P CA -0.186 62.759 63.100 -0.258 0.000 0.776 101 P CB 1.058 32.546 31.700 -0.353 0.000 0.888 102 T N -2.804 111.733 114.554 -0.028 0.000 3.105 102 T HA 0.068 4.418 4.350 0.000 0.000 0.253 102 T C 0.347 175.009 174.700 -0.063 0.000 1.047 102 T CA -0.086 62.036 62.100 0.036 0.000 0.944 102 T CB -0.499 68.427 68.868 0.097 0.000 1.016 102 T HN 0.398 nan 8.240 nan 0.000 0.544 103 D N 1.560 121.867 120.400 -0.156 0.000 2.623 103 D HA 0.207 4.847 4.640 0.000 0.000 0.252 103 D C 0.413 176.494 176.300 -0.365 0.000 1.294 103 D CA -0.706 53.195 54.000 -0.166 0.000 0.824 103 D CB -0.535 40.268 40.800 0.004 0.000 1.070 103 D HN 0.723 nan 8.370 nan 0.000 0.487 104 I N -3.665 116.533 120.570 -0.619 0.000 2.648 104 I HA 0.601 4.772 4.170 0.000 0.000 0.304 104 I C -0.498 175.095 176.117 -0.873 0.000 1.009 104 I CA -1.070 59.863 61.300 -0.612 0.000 1.114 104 I CB 1.646 39.318 38.000 -0.547 0.000 1.293 104 I HN -0.276 nan 8.210 nan 0.000 0.449 105 Y N 2.776 123.088 120.300 0.019 0.000 2.844 105 Y HA 0.465 5.015 4.550 0.000 0.000 0.256 105 Y C 1.416 177.470 175.900 0.255 0.000 1.134 105 Y CA 0.306 58.542 58.100 0.226 0.000 1.209 105 Y CB -0.451 38.093 38.460 0.139 0.000 1.418 105 Y HN 0.719 nan 8.280 nan 0.000 0.459 106 A N 1.176 124.163 122.820 0.277 0.000 2.565 106 A HA 0.180 4.501 4.320 0.000 0.000 0.237 106 A C 1.425 179.163 177.584 0.257 0.000 1.053 106 A CA 0.291 52.462 52.037 0.224 0.000 0.755 106 A CB 0.078 19.171 19.000 0.156 0.000 0.980 106 A HN 0.250 nan 8.150 nan 0.000 0.506 107 V N 2.754 122.811 119.914 0.238 0.000 2.332 107 V HA -0.271 3.849 4.120 0.000 0.000 0.248 107 V C 2.406 178.592 176.094 0.153 0.000 1.055 107 V CA 2.400 64.819 62.300 0.199 0.000 1.038 107 V CB -1.126 30.769 31.823 0.120 0.000 0.651 107 V HN 1.072 nan 8.190 nan 0.000 0.450 108 H N 0.162 119.279 119.070 0.078 0.000 2.387 108 H HA -0.184 4.372 4.556 0.000 0.000 0.299 108 H C 2.118 177.470 175.328 0.040 0.000 1.099 108 H CA 2.070 58.150 56.048 0.053 0.000 1.315 108 H CB -0.001 29.788 29.762 0.044 0.000 1.380 108 H HN 0.446 nan 8.280 nan 0.000 0.513 109 D N -0.384 120.079 120.400 0.105 0.000 2.117 109 D HA -0.121 4.520 4.640 0.000 0.000 0.198 109 D C 2.286 178.519 176.300 -0.111 0.000 0.982 109 D CA 0.852 54.837 54.000 -0.025 0.000 0.828 109 D CB -0.465 40.277 40.800 -0.097 0.000 0.967 109 D HN 0.538 nan 8.370 nan 0.000 0.464 110 H N 0.371 119.459 119.070 0.030 0.000 2.353 110 H HA -0.006 4.551 4.556 0.000 0.000 0.300 110 H C 2.464 177.819 175.328 0.046 0.000 1.090 110 H CA 0.616 56.719 56.048 0.091 0.000 1.327 110 H CB -0.257 29.570 29.762 0.108 0.000 1.383 110 H HN 0.159 nan 8.280 nan 0.000 0.508 111 L N -0.077 121.180 121.223 0.057 0.000 2.012 111 L HA -0.173 4.167 4.340 0.000 0.000 0.210 111 L C 2.710 179.552 176.870 -0.048 0.000 1.073 111 L CA 0.875 55.686 54.840 -0.048 0.000 0.748 111 L CB -0.427 41.536 42.059 -0.159 0.000 0.891 111 L HN 0.059 nan 8.230 nan 0.000 0.431 112 V N -0.340 119.502 119.914 -0.121 0.000 2.453 112 V HA -0.208 3.913 4.120 0.000 0.000 0.247 112 V C 2.646 178.745 176.094 0.010 0.000 1.048 112 V CA 1.597 63.848 62.300 -0.082 0.000 1.049 112 V CB -0.455 31.296 31.823 -0.120 0.000 0.672 112 V HN 0.460 nan 8.190 nan 0.000 0.457 113 A N -0.290 122.546 122.820 0.027 0.000 1.898 113 A HA -0.135 4.185 4.320 0.000 0.000 0.216 113 A C 2.180 179.923 177.584 0.266 0.000 1.181 113 A CA 1.629 53.709 52.037 0.071 0.000 0.620 113 A CB -0.476 18.464 19.000 -0.100 0.000 0.819 113 A HN 0.488 nan 8.150 nan 0.000 0.442 114 L N -0.593 120.821 121.223 0.318 0.000 2.046 114 L HA -0.170 4.170 4.340 0.000 0.000 0.208 114 L C 2.459 179.485 176.870 0.261 0.000 1.077 114 L CA 1.211 56.244 54.840 0.322 0.000 0.747 114 L CB -0.526 41.654 42.059 0.201 0.000 0.896 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 I N -0.428 120.229 120.570 0.145 0.000 2.194 115 I HA -0.289 3.882 4.170 0.000 0.000 0.246 115 I C 2.594 178.794 176.117 0.138 0.000 1.093 115 I CA 1.128 62.500 61.300 0.121 0.000 1.355 115 I CB -0.293 37.749 38.000 0.069 0.000 1.046 115 I HN 0.290 nan 8.210 nan 0.000 0.413 116 E N 0.610 120.884 120.200 0.123 0.000 2.072 116 E HA -0.154 4.196 4.350 0.000 0.000 0.191 116 E C 2.334 178.999 176.600 0.109 0.000 0.985 116 E CA 1.012 57.470 56.400 0.097 0.000 0.801 116 E CB -0.196 29.547 29.700 0.072 0.000 0.750 116 E HN 0.422 nan 8.360 nan 0.000 0.452 117 R N -0.030 120.564 120.500 0.157 0.000 2.062 117 R HA -0.041 4.299 4.340 0.000 0.000 0.229 117 R C 2.406 178.738 176.300 0.054 0.000 1.128 117 R CA 0.843 57.009 56.100 0.109 0.000 0.960 117 R CB -1.234 29.150 30.300 0.139 0.000 0.855 117 R HN 0.328 nan 8.270 nan 0.000 0.432 118 Y N 1.121 121.428 120.300 0.012 0.000 2.207 118 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 118 Y C 2.613 178.496 175.900 -0.028 0.000 1.156 118 Y CA 1.555 59.639 58.100 -0.027 0.000 1.182 118 Y CB -0.639 37.796 38.460 -0.043 0.000 0.979 118 Y HN 0.241 nan 8.280 nan 0.000 0.521 119 G N -0.376 108.506 108.800 0.136 0.000 2.418 119 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 119 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 119 G C 1.235 176.146 174.900 0.018 0.000 1.158 119 G CA 1.357 46.498 45.100 0.069 0.000 0.771 119 G HN 0.276 nan 8.290 nan 0.000 0.545 120 D N 0.143 120.549 120.400 0.009 0.000 2.097 120 D HA -0.093 4.547 4.640 0.000 0.000 0.195 120 D C 2.794 179.061 176.300 -0.056 0.000 0.989 120 D CA 0.899 54.886 54.000 -0.020 0.000 0.827 120 D CB -0.442 40.350 40.800 -0.015 0.000 0.966 120 D HN 0.218 nan 8.370 nan 0.000 0.456 121 V N 1.192 121.054 119.914 -0.086 0.000 2.379 121 V HA -0.160 3.960 4.120 0.000 0.000 0.245 121 V C 2.505 178.528 176.094 -0.118 0.000 1.044 121 V CA 1.551 63.775 62.300 -0.128 0.000 1.036 121 V CB -0.833 30.869 31.823 -0.202 0.000 0.664 121 V HN 0.165 nan 8.190 nan 0.000 0.453 122 A N 0.828 123.594 122.820 -0.090 0.000 1.892 122 A HA -0.262 4.058 4.320 0.000 0.000 0.218 122 A C 2.060 179.599 177.584 -0.074 0.000 1.188 122 A CA 2.306 54.300 52.037 -0.071 0.000 0.631 122 A CB -0.688 18.301 19.000 -0.019 0.000 0.822 122 A HN 0.595 nan 8.150 nan 0.000 0.447 123 N N -0.461 118.204 118.700 -0.059 0.000 2.270 123 N HA -0.085 4.655 4.740 0.000 0.000 0.181 123 N C 1.566 177.022 175.510 -0.090 0.000 1.016 123 N CA 1.265 54.278 53.050 -0.061 0.000 0.870 123 N CB -0.508 37.955 38.487 -0.040 0.000 0.979 123 N HN 0.441 nan 8.380 nan 0.000 0.431 124 L N 0.931 122.090 121.223 -0.106 0.000 2.017 124 L HA -0.065 4.275 4.340 0.000 0.000 0.208 124 L C 1.918 178.655 176.870 -0.221 0.000 1.073 124 L CA 1.407 56.161 54.840 -0.144 0.000 0.745 124 L CB -0.599 41.378 42.059 -0.135 0.000 0.894 124 L HN -0.118 nan 8.230 nan 0.000 0.432 125 V N -0.260 119.523 119.914 -0.219 0.000 2.453 125 V HA -0.205 3.915 4.120 0.000 0.000 0.247 125 V C 2.767 178.715 176.094 -0.243 0.000 1.048 125 V CA 1.861 63.982 62.300 -0.298 0.000 1.049 125 V CB -0.713 31.002 31.823 -0.181 0.000 0.672 125 V HN 0.466 nan 8.190 nan 0.000 0.457 126 R N 0.244 120.655 120.500 -0.148 0.000 2.081 126 R HA -0.209 4.131 4.340 0.000 0.000 0.235 126 R C 2.470 178.707 176.300 -0.105 0.000 1.131 126 R CA 1.945 57.985 56.100 -0.099 0.000 0.960 126 R CB -0.241 30.017 30.300 -0.069 0.000 0.856 126 R HN 0.451 nan 8.270 nan 0.000 0.436 127 K N -0.201 120.125 120.400 -0.124 0.000 2.097 127 K HA -0.088 4.232 4.320 0.000 0.000 0.206 127 K C 1.821 178.336 176.600 -0.143 0.000 1.049 127 K CA 1.782 58.003 56.287 -0.110 0.000 0.933 127 K CB 0.038 32.474 32.500 -0.105 0.000 0.717 127 K HN 0.084 nan 8.250 nan 0.000 0.442 128 S N 1.151 116.689 115.700 -0.270 0.000 2.419 128 S HA -0.093 4.377 4.470 0.000 0.000 0.233 128 S C 1.802 176.306 174.600 -0.161 0.000 1.016 128 S CA 1.087 59.046 58.200 -0.402 0.000 0.974 128 S CB -0.257 62.320 63.200 -1.039 0.000 0.786 128 S HN 0.279 nan 8.310 nan 0.000 0.492 129 I N 1.451 121.986 120.570 -0.059 0.000 2.127 129 I HA -0.247 3.923 4.170 0.000 0.000 0.241 129 I C 2.539 178.698 176.117 0.069 0.000 1.075 129 I CA 1.335 62.701 61.300 0.110 0.000 1.334 129 I CB -0.290 37.747 38.000 0.061 0.000 1.040 129 I HN 0.175 nan 8.210 nan 0.000 0.405 130 K N 1.188 121.595 120.400 0.012 0.000 2.057 130 K HA -0.178 4.142 4.320 0.000 0.000 0.206 130 K C 1.607 178.217 176.600 0.016 0.000 1.050 130 K CA 1.675 57.968 56.287 0.009 0.000 0.935 130 K CB -0.355 32.139 32.500 -0.010 0.000 0.715 130 K HN 0.215 nan 8.250 nan 0.000 0.439 131 D N 0.199 120.602 120.400 0.005 0.000 2.123 131 D HA -0.152 4.488 4.640 0.000 0.000 0.196 131 D C 1.727 178.060 176.300 0.056 0.000 0.992 131 D CA 1.648 55.657 54.000 0.016 0.000 0.833 131 D CB -0.351 40.444 40.800 -0.009 0.000 0.954 131 D HN 0.351 nan 8.370 nan 0.000 0.455 132 A N 0.779 123.664 122.820 0.109 0.000 1.898 132 A HA -0.190 4.130 4.320 0.000 0.000 0.216 132 A C 1.980 179.607 177.584 0.072 0.000 1.181 132 A CA 1.863 53.977 52.037 0.128 0.000 0.620 132 A CB -0.522 18.611 19.000 0.221 0.000 0.819 132 A HN 0.130 nan 8.150 nan 0.000 0.442 133 D N 0.030 120.467 120.400 0.062 0.000 2.117 133 D HA -0.148 4.493 4.640 0.000 0.000 0.197 133 D C 1.194 177.510 176.300 0.026 0.000 0.987 133 D CA 1.524 55.546 54.000 0.037 0.000 0.829 133 D CB -0.220 40.599 40.800 0.031 0.000 0.961 133 D HN 0.334 nan 8.370 nan 0.000 0.460 134 D N -0.350 120.065 120.400 0.025 0.000 2.178 134 D HA -0.057 4.583 4.640 0.000 0.000 0.201 134 D C 1.709 178.020 176.300 0.018 0.000 0.980 134 D CA 1.235 55.245 54.000 0.017 0.000 0.842 134 D CB -0.376 40.431 40.800 0.012 0.000 0.948 134 D HN 0.315 nan 8.370 nan 0.000 0.472 135 A N -0.350 122.485 122.820 0.026 0.000 2.206 135 A HA 0.371 4.692 4.320 0.000 0.000 0.211 135 A C 1.707 179.302 177.584 0.020 0.000 1.158 135 A CA 1.109 53.160 52.037 0.024 0.000 0.761 135 A CB -0.228 18.792 19.000 0.033 0.000 0.801 135 A HN 0.255 nan 8.150 nan 0.000 0.473 136 G N -0.620 108.191 108.800 0.018 0.000 2.142 136 G HA2 -0.197 3.763 3.960 0.000 0.000 0.225 136 G HA3 -0.197 3.763 3.960 0.000 0.000 0.225 136 G C -0.223 174.683 174.900 0.011 0.000 1.015 136 G CA 0.281 45.388 45.100 0.013 0.000 0.716 136 G HN 0.517 nan 8.290 nan 0.000 0.508 137 D N 0.389 120.798 120.400 0.015 0.000 2.479 137 D HA 0.391 5.031 4.640 0.000 0.000 0.247 137 D C 1.094 177.394 176.300 0.001 0.000 1.119 137 D CA -0.585 53.418 54.000 0.005 0.000 0.922 137 D CB 0.335 41.140 40.800 0.007 0.000 1.014 137 D HN 0.108 nan 8.370 nan 0.000 0.510 138 D N 1.560 121.958 120.400 -0.004 0.000 2.144 138 D HA -0.143 4.498 4.640 0.000 0.000 0.199 138 D C 0.978 177.266 176.300 -0.021 0.000 0.984 138 D CA 0.848 54.845 54.000 -0.005 0.000 0.834 138 D CB 0.454 41.251 40.800 -0.005 0.000 0.955 138 D HN 0.462 nan 8.370 nan 0.000 0.465 139 D N 0.046 120.425 120.400 -0.034 0.000 2.117 139 D HA -0.081 4.559 4.640 0.000 0.000 0.198 139 D C 1.997 178.237 176.300 -0.100 0.000 0.982 139 D CA 0.979 54.946 54.000 -0.055 0.000 0.828 139 D CB -0.465 40.303 40.800 -0.053 0.000 0.967 139 D HN 0.122 nan 8.370 nan 0.000 0.464 140 T N 0.660 115.142 114.554 -0.119 0.000 2.777 140 T HA -0.090 4.261 4.350 0.000 0.000 0.266 140 T C 2.003 176.557 174.700 -0.243 0.000 1.040 140 T CA 1.362 63.315 62.100 -0.245 0.000 1.141 140 T CB -0.243 68.513 68.868 -0.187 0.000 0.868 140 T HN 0.184 nan 8.240 nan 0.000 0.444 141 A N 1.465 124.261 122.820 -0.040 0.000 1.908 141 A HA -0.179 4.141 4.320 0.000 0.000 0.218 141 A C 2.076 179.682 177.584 0.037 0.000 1.181 141 A CA 2.182 54.260 52.037 0.068 0.000 0.627 141 A CB -0.867 18.171 19.000 0.064 0.000 0.818 141 A HN 0.522 nan 8.150 nan 0.000 0.445 142 D N -0.405 119.985 120.400 -0.016 0.000 2.117 142 D HA -0.115 4.525 4.640 0.000 0.000 0.197 142 D C 1.734 178.017 176.300 -0.029 0.000 0.987 142 D CA 1.338 55.329 54.000 -0.014 0.000 0.829 142 D CB -0.198 40.589 40.800 -0.022 0.000 0.961 142 D HN 0.488 nan 8.370 nan 0.000 0.460 143 I N -0.262 120.245 120.570 -0.105 0.000 2.151 143 I HA -0.289 3.881 4.170 0.000 0.000 0.243 143 I C 1.743 177.815 176.117 -0.075 0.000 1.080 143 I CA 0.811 62.030 61.300 -0.135 0.000 1.339 143 I CB -0.294 37.538 38.000 -0.282 0.000 1.039 143 I HN 0.064 nan 8.210 nan 0.000 0.409 144 F N 0.731 120.663 119.950 -0.030 0.000 2.234 144 F HA -0.161 4.366 4.527 0.000 0.000 0.299 144 F C 2.699 178.448 175.800 -0.085 0.000 1.087 144 F CA 1.262 59.225 58.000 -0.061 0.000 1.340 144 F CB -1.556 37.416 39.000 -0.047 0.000 1.031 144 F HN 0.028 nan 8.300 nan 0.000 0.500 145 T N -0.177 114.444 114.554 0.111 0.000 2.777 145 T HA -0.123 4.227 4.350 0.000 0.000 0.266 145 T C 2.352 177.049 174.700 -0.006 0.000 1.040 145 T CA 1.306 63.429 62.100 0.038 0.000 1.141 145 T CB -0.607 68.279 68.868 0.029 0.000 0.868 145 T HN 0.252 nan 8.240 nan 0.000 0.444 146 A N 1.526 124.347 122.820 0.001 0.000 1.902 146 A HA 0.143 4.464 4.320 0.000 0.000 0.217 146 A C 2.643 180.110 177.584 -0.195 0.000 1.181 146 A CA 1.853 53.897 52.037 0.011 0.000 0.623 146 A CB -1.126 17.950 19.000 0.127 0.000 0.818 146 A HN 0.500 nan 8.150 nan 0.000 0.443 147 A N -0.860 121.712 122.820 -0.413 0.000 1.902 147 A HA -0.108 4.212 4.320 0.000 0.000 0.217 147 A C 2.497 179.837 177.584 -0.407 0.000 1.181 147 A CA 2.222 53.733 52.037 -0.878 0.000 0.623 147 A CB -0.926 17.829 19.000 -0.407 0.000 0.818 147 A HN 0.582 nan 8.150 nan 0.000 0.443 148 S N -0.756 114.833 115.700 -0.184 0.000 2.368 148 S HA -0.162 4.308 4.470 0.000 0.000 0.224 148 S C 2.184 176.723 174.600 -0.103 0.000 1.029 148 S CA 1.294 59.423 58.200 -0.117 0.000 0.988 148 S CB -0.344 62.818 63.200 -0.064 0.000 0.838 148 S HN 0.602 nan 8.310 nan 0.000 0.462 149 R N 0.530 120.978 120.500 -0.087 0.000 2.096 149 R HA -0.074 4.266 4.340 0.000 0.000 0.240 149 R C 2.791 179.053 176.300 -0.063 0.000 1.139 149 R CA 1.658 57.725 56.100 -0.056 0.000 0.952 149 R CB -0.805 29.479 30.300 -0.027 0.000 0.854 149 R HN 0.447 nan 8.270 nan 0.000 0.436 150 S N 0.666 116.316 115.700 -0.084 0.000 2.368 150 S HA -0.087 4.383 4.470 0.000 0.000 0.225 150 S C 1.942 176.472 174.600 -0.117 0.000 1.030 150 S CA 1.059 59.222 58.200 -0.062 0.000 0.999 150 S CB -0.107 63.120 63.200 0.044 0.000 0.844 150 S HN 0.204 nan 8.310 nan 0.000 0.459 151 L N 0.899 122.047 121.223 -0.125 0.000 2.056 151 L HA -0.080 4.261 4.340 0.000 0.000 0.207 151 L C 2.258 179.096 176.870 -0.054 0.000 1.078 151 L CA 1.376 56.162 54.840 -0.090 0.000 0.749 151 L CB -0.517 41.479 42.059 -0.105 0.000 0.901 151 L HN 0.235 nan 8.230 nan 0.000 0.433 152 D N -0.216 120.155 120.400 -0.048 0.000 2.144 152 D HA -0.185 4.456 4.640 0.000 0.000 0.200 152 D C 2.108 178.430 176.300 0.037 0.000 0.978 152 D CA 0.994 54.992 54.000 -0.004 0.000 0.833 152 D CB 0.015 40.806 40.800 -0.014 0.000 0.961 152 D HN 0.182 nan 8.370 nan 0.000 0.470 153 K N 0.400 120.793 120.400 -0.012 0.000 2.057 153 K HA -0.029 4.291 4.320 0.000 0.000 0.206 153 K C 1.947 178.421 176.600 -0.210 0.000 1.050 153 K CA 1.080 57.377 56.287 0.015 0.000 0.935 153 K CB 0.025 32.476 32.500 -0.082 0.000 0.715 153 K HN 0.027 nan 8.250 nan 0.000 0.439 154 A N 1.299 123.883 122.820 -0.393 0.000 1.898 154 A HA -0.129 4.191 4.320 0.000 0.000 0.216 154 A C 2.016 179.340 177.584 -0.434 0.000 1.181 154 A CA 1.138 52.690 52.037 -0.808 0.000 0.620 154 A CB -0.582 17.676 19.000 -1.237 0.000 0.819 154 A HN 0.377 nan 8.150 nan 0.000 0.442 155 L N -1.167 119.970 121.223 -0.143 0.000 2.012 155 L HA -0.172 4.169 4.340 0.000 0.000 0.210 155 L C 2.204 179.157 176.870 0.139 0.000 1.073 155 L CA 2.521 57.370 54.840 0.016 0.000 0.748 155 L CB -0.843 41.269 42.059 0.089 0.000 0.891 155 L HN 0.677 nan 8.230 nan 0.000 0.431 156 W N -0.246 121.068 121.300 0.024 0.000 2.335 156 W HA -0.267 4.393 4.660 0.000 0.000 0.311 156 W C 2.220 178.902 176.519 0.272 0.000 1.213 156 W CA 1.575 58.989 57.345 0.115 0.000 1.274 156 W CB -0.898 28.622 29.460 0.100 0.000 1.148 156 W HN 0.180 nan 8.180 nan 0.000 0.498 157 F N 0.608 120.364 119.950 -0.324 0.000 2.154 157 F HA -0.212 4.315 4.527 0.000 0.000 0.301 157 F C 2.359 178.148 175.800 -0.019 0.000 1.087 157 F CA 1.578 59.357 58.000 -0.368 0.000 1.274 157 F CB -1.376 37.621 39.000 -0.006 0.000 1.009 157 F HN -0.065 nan 8.300 nan 0.000 0.485 158 L N -0.643 120.725 121.223 0.242 0.000 2.023 158 L HA -0.169 4.171 4.340 0.000 0.000 0.205 158 L C 2.319 179.287 176.870 0.162 0.000 1.073 158 L CA 1.316 56.262 54.840 0.176 0.000 0.745 158 L CB -0.685 41.399 42.059 0.042 0.000 0.900 158 L HN 0.055 nan 8.230 nan 0.000 0.435 159 E N 0.212 120.494 120.200 0.137 0.000 2.153 159 E HA -0.216 4.134 4.350 0.000 0.000 0.194 159 E C 2.222 178.902 176.600 0.133 0.000 0.988 159 E CA 1.060 57.543 56.400 0.139 0.000 0.811 159 E CB -0.168 29.633 29.700 0.167 0.000 0.746 159 E HN 0.488 nan 8.360 nan 0.000 0.466 160 A N 0.709 123.585 122.820 0.092 0.000 2.019 160 A HA -0.198 4.122 4.320 0.000 0.000 0.219 160 A C 1.505 179.046 177.584 -0.071 0.000 1.164 160 A CA 1.419 53.465 52.037 0.014 0.000 0.644 160 A CB -0.647 18.256 19.000 -0.161 0.000 0.805 160 A HN 0.255 nan 8.150 nan 0.000 0.449 161 H N -1.103 117.947 119.070 -0.033 0.000 2.457 161 H HA 0.001 4.557 4.556 0.000 0.000 0.294 161 H C 1.897 177.238 175.328 0.022 0.000 1.064 161 H CA 1.822 57.854 56.048 -0.027 0.000 1.330 161 H CB 0.223 29.957 29.762 -0.048 0.000 1.395 161 H HN 0.465 nan 8.280 nan 0.000 0.541 162 V N -2.953 117.046 119.914 0.142 0.000 3.605 162 V HA 0.089 4.210 4.120 0.000 0.000 0.284 162 V C 1.422 177.585 176.094 0.115 0.000 1.386 162 V CA 0.176 62.556 62.300 0.134 0.000 1.053 162 V CB 0.484 32.356 31.823 0.082 0.000 0.857 162 V HN 0.174 nan 8.190 nan 0.000 0.436 163 Q N 0.856 120.714 119.800 0.096 0.000 2.291 163 Q HA 0.094 4.434 4.340 0.000 0.000 0.205 163 Q C 0.390 176.433 176.000 0.071 0.000 0.970 163 Q CA 1.045 56.900 55.803 0.086 0.000 0.876 163 Q CB 0.239 29.035 28.738 0.097 0.000 0.935 163 Q HN 0.688 nan 8.270 nan 0.000 0.455 164 E N -1.646 118.593 120.200 0.065 0.000 2.410 164 E HA 0.291 4.641 4.350 0.000 0.000 0.269 164 E C -0.271 176.365 176.600 0.060 0.000 0.937 164 E CA -0.393 56.038 56.400 0.053 0.000 0.793 164 E CB 1.921 31.644 29.700 0.037 0.000 1.314 164 E HN -0.221 nan 8.360 nan 0.000 0.447 165 S N -0.124 115.605 115.700 0.048 0.000 2.578 165 S HA 0.198 4.668 4.470 0.000 0.000 0.228 165 S C 0.325 174.947 174.600 0.037 0.000 1.022 165 S CA -0.247 57.983 58.200 0.049 0.000 0.967 165 S CB 0.336 63.558 63.200 0.037 0.000 0.914 165 S HN 0.296 nan 8.310 nan 0.000 0.515 166 N N 0.000 118.717 118.700 0.028 0.000 1.763 166 N HA 0.000 4.740 4.740 0.000 0.000 0.220 166 N CA 0.000 53.062 53.050 0.020 0.000 0.885 166 N CB 0.000 38.496 38.487 0.015 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667