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 1mw5_1_A DATA FIRST_RESID 3 DATA SEQUENCE ETDLLXKXVR QPVKLYSVAT LFHEFSEVIT KLEHSVQKEP TSLLSEENWH DATA SEQUENCE KQFLKFAQAL PAHGSASWLN LDDALQAVVG NSRSAFLHQL IAKLKSRHLQ DATA SEQUENCE VLELNKIGSE PLDLSNLPAP FYVLLPESFA ARITLLVQDK ALPYVRVSXE DATA SEQUENCE YWHALEYKGE LN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.002 0.000 1.382 3 E CA 0.000 56.405 56.400 0.008 0.000 0.976 3 E CB 0.000 29.704 29.700 0.006 0.000 0.812 4 T N -0.027 114.527 114.554 0.000 0.000 2.915 4 T HA -0.152 4.199 4.350 0.001 0.000 0.269 4 T C 1.517 176.217 174.700 0.000 0.000 1.071 4 T CA 1.680 63.778 62.100 -0.003 0.000 1.132 4 T CB -0.254 68.613 68.868 -0.003 0.000 0.878 4 T HN 0.085 nan 8.240 nan 0.000 0.479 5 D N 1.315 121.718 120.400 0.005 0.000 2.104 5 D HA -0.096 4.544 4.640 0.001 0.000 0.194 5 D C 1.956 178.261 176.300 0.008 0.000 0.994 5 D CA 0.855 54.859 54.000 0.008 0.000 0.830 5 D CB -0.551 40.256 40.800 0.012 0.000 0.959 5 D HN 0.338 nan 8.370 nan 0.000 0.452 6 L N 0.482 121.711 121.223 0.010 0.000 2.083 6 L HA 0.024 4.364 4.340 0.001 0.000 0.209 6 L C 0.982 177.855 176.870 0.005 0.000 1.083 6 L CA 1.069 55.916 54.840 0.011 0.000 0.752 6 L CB -0.453 41.615 42.059 0.015 0.000 0.899 6 L HN 0.051 nan 8.230 nan 0.000 0.433 12 R N 2.209 122.708 120.500 -0.001 0.000 2.335 12 R HA 0.365 4.705 4.340 0.001 0.000 0.223 12 R C 0.572 176.871 176.300 -0.000 0.000 0.940 12 R CA 0.848 56.948 56.100 -0.001 0.000 1.086 12 R CB 0.053 30.353 30.300 -0.000 0.000 1.073 12 R HN 0.897 nan 8.270 nan 0.000 0.504 13 Q N -0.623 119.178 119.800 0.001 0.000 2.534 13 Q HA 0.455 4.796 4.340 0.001 0.000 0.290 13 Q C -3.037 172.966 176.000 0.005 0.000 0.991 13 Q CA -2.253 53.551 55.803 0.002 0.000 0.783 13 Q CB 1.398 30.138 28.738 0.004 0.000 1.470 13 Q HN -0.227 nan 8.270 nan 0.000 0.406 14 P HA 0.141 nan 4.420 nan 0.000 0.268 14 P C -0.801 176.509 177.300 0.018 0.000 1.204 14 P CA -0.190 62.915 63.100 0.008 0.000 0.768 14 P CB 0.810 32.516 31.700 0.010 0.000 0.842 15 V N 0.082 120.005 119.914 0.015 0.000 3.113 15 V HA 0.733 4.854 4.120 0.001 0.000 0.316 15 V C -0.516 175.593 176.094 0.025 0.000 1.125 15 V CA -1.011 61.306 62.300 0.030 0.000 1.026 15 V CB 2.242 34.079 31.823 0.024 0.000 1.080 15 V HN 0.424 nan 8.190 nan 0.000 0.444 16 K N 0.980 121.415 120.400 0.058 0.000 2.464 16 K HA 0.667 4.988 4.320 0.001 0.000 0.253 16 K C -1.737 174.887 176.600 0.039 0.000 0.933 16 K CA -0.834 55.466 56.287 0.021 0.000 0.801 16 K CB 2.289 34.822 32.500 0.055 0.000 1.271 16 K HN 0.835 nan 8.250 nan 0.000 0.430 17 L N 4.497 125.662 121.223 -0.097 0.000 2.265 17 L HA 0.369 4.710 4.340 0.001 0.000 0.288 17 L C -1.014 175.829 176.870 -0.045 0.000 1.058 17 L CA -0.717 54.067 54.840 -0.092 0.000 0.809 17 L CB 0.400 42.212 42.059 -0.413 0.000 1.179 17 L HN 0.569 nan 8.230 nan 0.000 0.429 18 Y N 1.148 121.554 120.300 0.177 0.000 2.364 18 Y HA 0.271 4.822 4.550 0.001 0.000 0.340 18 Y C 0.728 176.830 175.900 0.337 0.000 0.975 18 Y CA -0.600 57.644 58.100 0.239 0.000 1.089 18 Y CB 2.112 40.684 38.460 0.187 0.000 1.192 18 Y HN 0.626 nan 8.280 nan 0.000 0.454 19 S N 0.610 116.567 115.700 0.428 0.000 2.614 19 S HA 0.176 4.646 4.470 0.001 0.000 0.265 19 S C 0.967 175.741 174.600 0.290 0.000 1.303 19 S CA -0.690 57.650 58.200 0.234 0.000 1.000 19 S CB 1.079 64.370 63.200 0.153 0.000 0.935 19 S HN 0.478 nan 8.310 nan 0.000 0.551 20 V N 1.710 121.765 119.914 0.236 0.000 2.343 20 V HA -0.149 3.971 4.120 0.001 0.000 0.247 20 V C 2.948 179.194 176.094 0.254 0.000 1.051 20 V CA 2.267 64.712 62.300 0.241 0.000 1.036 20 V CB -1.796 30.111 31.823 0.141 0.000 0.654 20 V HN 1.012 nan 8.190 nan 0.000 0.451 21 A N 0.832 123.771 122.820 0.198 0.000 1.877 21 A HA -0.259 4.061 4.320 0.001 0.000 0.216 21 A C 2.529 180.322 177.584 0.347 0.000 1.186 21 A CA 2.721 54.892 52.037 0.224 0.000 0.620 21 A CB -1.085 17.996 19.000 0.134 0.000 0.822 21 A HN 0.640 nan 8.150 nan 0.000 0.443 22 T N -2.100 112.648 114.554 0.324 0.000 2.867 22 T HA -0.099 4.252 4.350 0.001 0.000 0.268 22 T C 1.749 176.775 174.700 0.543 0.000 1.057 22 T CA 1.440 63.767 62.100 0.378 0.000 1.136 22 T CB -0.414 68.618 68.868 0.274 0.000 0.874 22 T HN 0.230 nan 8.240 nan 0.000 0.466 23 L N 0.059 121.605 121.223 0.538 0.000 2.056 23 L HA 0.214 4.554 4.340 0.001 0.000 0.207 23 L C 2.167 179.315 176.870 0.462 0.000 1.078 23 L CA 1.451 56.537 54.840 0.410 0.000 0.749 23 L CB -1.113 41.112 42.059 0.276 0.000 0.901 23 L HN 0.314 nan 8.230 nan 0.000 0.433 24 F N -0.476 119.665 119.950 0.318 0.000 2.126 24 F HA -0.283 4.245 4.527 0.001 0.000 0.299 24 F C 2.735 178.779 175.800 0.406 0.000 1.096 24 F CA 2.150 60.353 58.000 0.338 0.000 1.255 24 F CB -0.450 38.691 39.000 0.235 0.000 0.997 24 F HN 0.350 nan 8.300 nan 0.000 0.479 25 H N 0.233 119.560 119.070 0.429 0.000 2.387 25 H HA -0.177 4.379 4.556 0.001 0.000 0.299 25 H C 2.176 177.617 175.328 0.187 0.000 1.090 25 H CA 1.942 58.167 56.048 0.296 0.000 1.332 25 H CB -0.274 29.660 29.762 0.286 0.000 1.386 25 H HN 0.528 nan 8.280 nan 0.000 0.516 26 E N -0.383 120.027 120.200 0.350 0.000 2.077 26 E HA -0.165 4.185 4.350 0.001 0.000 0.193 26 E C 2.061 178.659 176.600 -0.003 0.000 0.989 26 E CA 1.016 57.546 56.400 0.217 0.000 0.800 26 E CB -0.217 29.622 29.700 0.231 0.000 0.746 26 E HN 0.326 nan 8.360 nan 0.000 0.452 27 F N 0.820 120.620 119.950 -0.250 0.000 2.126 27 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 27 F C 2.685 178.109 175.800 -0.627 0.000 1.096 27 F CA 1.487 59.157 58.000 -0.551 0.000 1.255 27 F CB -0.355 38.004 39.000 -1.067 0.000 0.997 27 F HN 0.022 nan 8.300 nan 0.000 0.479 28 S N -0.413 115.051 115.700 -0.393 0.000 2.356 28 S HA -0.180 4.291 4.470 0.001 0.000 0.223 28 S C 1.964 176.480 174.600 -0.139 0.000 1.032 28 S CA 1.312 59.385 58.200 -0.212 0.000 1.005 28 S CB -0.289 62.831 63.200 -0.134 0.000 0.867 28 S HN 0.351 nan 8.310 nan 0.000 0.449 29 E N 0.889 120.998 120.200 -0.152 0.000 2.031 29 E HA -0.086 4.264 4.350 0.001 0.000 0.193 29 E C 2.363 178.971 176.600 0.015 0.000 0.994 29 E CA 0.940 57.306 56.400 -0.058 0.000 0.800 29 E CB -0.612 29.084 29.700 -0.007 0.000 0.752 29 E HN 0.344 nan 8.360 nan 0.000 0.447 30 V N 1.747 121.673 119.914 0.019 0.000 2.343 30 V HA -0.248 3.872 4.120 0.001 0.000 0.247 30 V C 2.472 178.606 176.094 0.067 0.000 1.051 30 V CA 1.500 63.848 62.300 0.080 0.000 1.036 30 V CB -0.498 31.362 31.823 0.062 0.000 0.654 30 V HN 0.182 nan 8.190 nan 0.000 0.451 31 I N 0.980 121.549 120.570 -0.001 0.000 2.179 31 I HA -0.249 3.921 4.170 0.001 0.000 0.242 31 I C 2.762 178.919 176.117 0.066 0.000 1.088 31 I CA 2.093 63.408 61.300 0.025 0.000 1.357 31 I CB -0.743 37.254 38.000 -0.004 0.000 1.051 31 I HN 0.522 nan 8.210 nan 0.000 0.409 32 T N -1.416 113.171 114.554 0.055 0.000 2.867 32 T HA -0.150 4.200 4.350 0.001 0.000 0.268 32 T C 1.824 176.606 174.700 0.137 0.000 1.057 32 T CA 0.971 63.117 62.100 0.076 0.000 1.136 32 T CB -0.281 68.612 68.868 0.041 0.000 0.874 32 T HN 0.277 nan 8.240 nan 0.000 0.466 33 K N 0.929 121.431 120.400 0.171 0.000 2.026 33 K HA 0.115 4.436 4.320 0.001 0.000 0.208 33 K C 2.314 179.172 176.600 0.429 0.000 1.048 33 K CA 1.347 57.833 56.287 0.331 0.000 0.929 33 K CB -0.466 32.215 32.500 0.301 0.000 0.713 33 K HN 0.309 nan 8.250 nan 0.000 0.439 34 L N 1.092 122.481 121.223 0.276 0.000 2.083 34 L HA -0.191 4.149 4.340 0.001 0.000 0.209 34 L C 2.123 179.132 176.870 0.231 0.000 1.083 34 L CA 1.286 56.272 54.840 0.244 0.000 0.752 34 L CB -0.359 41.792 42.059 0.153 0.000 0.899 34 L HN 0.234 nan 8.230 nan 0.000 0.433 35 E N -1.104 119.209 120.200 0.188 0.000 2.204 35 E HA -0.240 4.110 4.350 0.001 0.000 0.194 35 E C 1.957 178.667 176.600 0.184 0.000 0.989 35 E CA 0.626 57.117 56.400 0.150 0.000 0.824 35 E CB -0.156 29.608 29.700 0.107 0.000 0.756 35 E HN 0.521 nan 8.360 nan 0.000 0.477 36 H N -0.190 118.967 119.070 0.144 0.000 2.524 36 H HA 0.068 4.626 4.556 0.002 0.000 0.282 36 H C 1.290 176.761 175.328 0.239 0.000 1.016 36 H CA 0.819 56.908 56.048 0.069 0.000 1.270 36 H CB 0.498 30.149 29.762 -0.185 0.000 1.394 36 H HN 0.020 nan 8.280 nan 0.000 0.568 37 S N 0.211 116.158 115.700 0.412 0.000 2.558 37 S HA 0.071 4.541 4.470 0.001 0.000 0.217 37 S C 0.583 175.288 174.600 0.173 0.000 0.975 37 S CA -0.211 58.212 58.200 0.371 0.000 0.912 37 S CB 0.473 63.896 63.200 0.372 0.000 0.776 37 S HN 0.045 nan 8.310 nan 0.000 0.526 38 V N 2.831 122.818 119.914 0.122 0.000 2.585 38 V HA 0.057 4.177 4.120 0.001 0.000 0.296 38 V C 0.696 176.818 176.094 0.047 0.000 1.035 38 V CA 0.602 62.956 62.300 0.088 0.000 1.084 38 V CB 0.983 32.858 31.823 0.087 0.000 0.953 38 V HN 0.439 nan 8.190 nan 0.000 0.483 39 Q N 3.485 123.316 119.800 0.053 0.000 2.345 39 Q HA 0.338 4.679 4.340 0.001 0.000 0.176 39 Q C 0.036 176.053 176.000 0.029 0.000 0.723 39 Q CA -0.438 55.384 55.803 0.032 0.000 0.743 39 Q CB 0.542 29.303 28.738 0.039 0.000 1.260 39 Q HN 0.595 nan 8.270 nan 0.000 0.535 40 K N 1.262 121.680 120.400 0.030 0.000 2.090 40 K HA 0.253 4.574 4.320 0.001 0.000 0.249 40 K C -0.578 176.032 176.600 0.017 0.000 0.995 40 K CA -0.392 55.907 56.287 0.020 0.000 0.914 40 K CB 0.866 33.375 32.500 0.016 0.000 1.057 40 K HN -0.000 nan 8.250 nan 0.000 0.462 41 E N 2.736 122.933 120.200 -0.005 0.000 2.331 41 E HA 0.118 4.468 4.350 0.001 0.000 0.272 41 E C -2.256 174.307 176.600 -0.062 0.000 1.036 41 E CA -1.847 54.527 56.400 -0.043 0.000 0.864 41 E CB 0.544 30.210 29.700 -0.057 0.000 1.035 41 E HN 0.226 nan 8.360 nan 0.000 0.408 42 P HA 0.014 nan 4.420 nan 0.000 0.272 42 P C -0.053 177.197 177.300 -0.084 0.000 1.223 42 P CA -0.037 63.015 63.100 -0.080 0.000 0.784 42 P CB 1.445 33.086 31.700 -0.099 0.000 0.923 43 T N -1.072 113.461 114.554 -0.035 0.000 3.082 43 T HA 0.122 4.472 4.350 0.001 0.000 0.235 43 T C 0.783 175.473 174.700 -0.016 0.000 0.991 43 T CA 0.271 62.354 62.100 -0.028 0.000 1.220 43 T CB -0.583 68.279 68.868 -0.010 0.000 0.909 43 T HN 0.371 nan 8.240 nan 0.000 0.424 44 S N 1.307 117.011 115.700 0.006 0.000 2.509 44 S HA 0.769 5.239 4.470 0.001 0.000 0.297 44 S C -1.053 173.573 174.600 0.043 0.000 1.118 44 S CA -0.717 57.496 58.200 0.021 0.000 1.074 44 S CB 1.531 64.747 63.200 0.027 0.000 1.038 44 S HN 0.302 nan 8.310 nan 0.000 0.498 45 L N 1.988 123.244 121.223 0.055 0.000 2.319 45 L HA 0.546 4.886 4.340 0.001 0.000 0.267 45 L C -0.384 176.561 176.870 0.124 0.000 1.011 45 L CA -0.566 54.332 54.840 0.096 0.000 0.818 45 L CB 0.995 43.109 42.059 0.092 0.000 1.316 45 L HN 0.568 nan 8.230 nan 0.000 0.432 46 L N 0.922 122.266 121.223 0.200 0.000 2.483 46 L HA 0.202 4.542 4.340 0.001 0.000 0.276 46 L C 0.619 177.613 176.870 0.207 0.000 1.213 46 L CA -0.158 54.830 54.840 0.247 0.000 0.843 46 L CB 0.358 42.675 42.059 0.430 0.000 1.107 46 L HN 0.766 nan 8.230 nan 0.000 0.487 47 S N 0.597 116.407 115.700 0.182 0.000 2.610 47 S HA 0.162 4.633 4.470 0.001 0.000 0.273 47 S C 0.764 175.478 174.600 0.190 0.000 1.274 47 S CA -0.859 57.419 58.200 0.132 0.000 1.023 47 S CB 1.563 64.816 63.200 0.089 0.000 0.962 47 S HN 0.571 nan 8.310 nan 0.000 0.523 48 E N 0.843 121.106 120.200 0.105 0.000 2.331 48 E HA -0.178 4.172 4.350 0.001 0.000 0.199 48 E C 1.532 178.146 176.600 0.024 0.000 1.008 48 E CA 1.048 57.490 56.400 0.069 0.000 0.843 48 E CB -0.155 29.480 29.700 -0.107 0.000 0.761 48 E HN 0.921 nan 8.360 nan 0.000 0.507 49 E N 0.782 121.022 120.200 0.067 0.000 2.033 49 E HA -0.093 4.257 4.350 0.001 0.000 0.189 49 E C 1.460 178.156 176.600 0.160 0.000 0.979 49 E CA 0.794 57.235 56.400 0.068 0.000 0.802 49 E CB 0.026 29.755 29.700 0.049 0.000 0.763 49 E HN 0.240 nan 8.360 nan 0.000 0.449 50 N N -0.577 118.229 118.700 0.177 0.000 2.331 50 N HA -0.105 4.635 4.740 0.001 0.000 0.180 50 N C 1.247 176.908 175.510 0.252 0.000 1.019 50 N CA 0.655 53.810 53.050 0.176 0.000 0.881 50 N CB -0.097 38.476 38.487 0.144 0.000 0.972 50 N HN 0.286 nan 8.380 nan 0.000 0.435 51 W N 1.214 122.657 121.300 0.239 0.000 2.418 51 W HA -0.067 4.592 4.660 -0.001 0.000 0.292 51 W C 1.668 178.441 176.519 0.423 0.000 1.213 51 W CA 1.286 58.836 57.345 0.342 0.000 1.283 51 W CB -0.111 29.532 29.460 0.305 0.000 1.119 51 W HN 0.160 nan 8.180 nan 0.000 0.542 52 H N 0.025 119.288 119.070 0.321 0.000 2.423 52 H HA -0.037 4.519 4.556 0.000 0.000 0.297 52 H C 1.973 177.358 175.328 0.094 0.000 1.075 52 H CA 1.810 57.990 56.048 0.220 0.000 1.342 52 H CB -0.344 29.562 29.762 0.239 0.000 1.395 52 H HN 0.144 nan 8.280 nan 0.000 0.530 53 K N 0.109 120.610 120.400 0.169 0.000 2.057 53 K HA -0.129 4.192 4.320 0.001 0.000 0.207 53 K C 1.990 178.555 176.600 -0.058 0.000 1.049 53 K CA 1.086 57.407 56.287 0.057 0.000 0.931 53 K CB 0.143 32.672 32.500 0.048 0.000 0.714 53 K HN 0.186 nan 8.250 nan 0.000 0.440 54 Q N -0.048 119.669 119.800 -0.139 0.000 2.172 54 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 54 Q C 1.889 177.558 176.000 -0.551 0.000 0.964 54 Q CA 1.100 56.680 55.803 -0.372 0.000 0.855 54 Q CB -0.244 28.230 28.738 -0.440 0.000 0.918 54 Q HN 0.302 nan 8.270 nan 0.000 0.444 55 F N 0.709 120.346 119.950 -0.522 0.000 2.186 55 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 55 F C 1.868 177.595 175.800 -0.120 0.000 1.090 55 F CA 0.545 58.342 58.000 -0.338 0.000 1.307 55 F CB -0.075 38.591 39.000 -0.557 0.000 1.019 55 F HN 0.071 nan 8.300 nan 0.000 0.489 56 L N 1.054 122.235 121.223 -0.071 0.000 2.017 56 L HA -0.215 4.125 4.340 0.001 0.000 0.208 56 L C 2.251 179.007 176.870 -0.190 0.000 1.073 56 L CA 1.926 56.718 54.840 -0.081 0.000 0.745 56 L CB -0.878 41.181 42.059 -0.000 0.000 0.894 56 L HN 0.058 nan 8.230 nan 0.000 0.432 57 K N -1.652 118.626 120.400 -0.203 0.000 2.097 57 K HA -0.206 4.114 4.320 0.001 0.000 0.206 57 K C 2.099 178.554 176.600 -0.241 0.000 1.049 57 K CA 1.616 57.781 56.287 -0.204 0.000 0.933 57 K CB -0.448 31.930 32.500 -0.203 0.000 0.717 57 K HN 0.272 nan 8.250 nan 0.000 0.442 58 F N 1.888 121.533 119.950 -0.509 0.000 2.113 58 F HA -0.132 4.397 4.527 0.002 0.000 0.297 58 F C 2.220 177.761 175.800 -0.432 0.000 1.103 58 F CA 1.366 59.063 58.000 -0.505 0.000 1.248 58 F CB -0.448 38.166 39.000 -0.644 0.000 0.999 58 F HN -0.050 nan 8.300 nan 0.000 0.475 59 A N 0.068 122.502 122.820 -0.643 0.000 1.930 59 A HA -0.205 4.116 4.320 0.001 0.000 0.217 59 A C 2.110 179.469 177.584 -0.374 0.000 1.175 59 A CA 1.651 53.324 52.037 -0.608 0.000 0.627 59 A CB -0.883 17.820 19.000 -0.495 0.000 0.815 59 A HN 0.626 nan 8.150 nan 0.000 0.443 60 Q N -0.793 118.837 119.800 -0.284 0.000 2.291 60 Q HA -0.030 4.310 4.340 0.001 0.000 0.206 60 Q C 1.894 177.770 176.000 -0.206 0.000 0.976 60 Q CA 1.141 56.826 55.803 -0.196 0.000 0.875 60 Q CB -0.280 28.368 28.738 -0.150 0.000 0.927 60 Q HN 0.674 nan 8.270 nan 0.000 0.450 61 A N -0.078 122.579 122.820 -0.270 0.000 2.275 61 A HA 0.200 4.520 4.320 0.001 0.000 0.212 61 A C 0.577 177.994 177.584 -0.278 0.000 1.201 61 A CA -0.146 51.745 52.037 -0.243 0.000 0.843 61 A CB 0.161 19.029 19.000 -0.220 0.000 0.873 61 A HN 0.146 nan 8.150 nan 0.000 0.492 62 L N 0.553 121.577 121.223 -0.331 0.000 2.421 62 L HA 0.328 4.669 4.340 0.001 0.000 0.263 62 L C -2.211 174.587 176.870 -0.120 0.000 1.122 62 L CA -2.152 52.535 54.840 -0.255 0.000 0.804 62 L CB 0.673 42.595 42.059 -0.229 0.000 1.150 62 L HN 0.042 nan 8.230 nan 0.000 0.457 63 P HA 0.098 nan 4.420 nan 0.000 0.275 63 P C -0.573 176.731 177.300 0.006 0.000 1.228 63 P CA -0.264 62.820 63.100 -0.026 0.000 0.786 63 P CB 0.918 32.633 31.700 0.024 0.000 0.927 64 A N 1.513 124.272 122.820 -0.102 0.000 2.308 64 A HA 0.067 4.387 4.320 0.001 0.000 0.217 64 A C 0.674 178.206 177.584 -0.085 0.000 1.216 64 A CA 0.211 52.200 52.037 -0.080 0.000 0.864 64 A CB -0.801 18.124 19.000 -0.125 0.000 0.902 64 A HN 0.551 nan 8.150 nan 0.000 0.499 65 H N -1.294 117.789 119.070 0.021 0.000 2.730 65 H HA 0.165 4.721 4.556 0.000 0.000 0.376 65 H C 1.676 177.047 175.328 0.072 0.000 1.299 65 H CA 0.892 56.952 56.048 0.019 0.000 1.447 65 H CB 0.616 30.368 29.762 -0.016 0.000 1.493 65 H HN 0.184 nan 8.280 nan 0.000 0.619 66 G N 0.085 109.008 108.800 0.206 0.000 2.679 66 G HA2 -0.052 3.908 3.960 0.001 0.000 0.212 66 G HA3 -0.052 3.908 3.960 0.001 0.000 0.212 66 G C 0.234 175.277 174.900 0.238 0.000 1.137 66 G CA 0.782 45.996 45.100 0.191 0.000 0.787 66 G HN 0.572 nan 8.290 nan 0.000 0.534 67 S N -2.053 113.735 115.700 0.146 0.000 2.671 67 S HA 0.812 5.283 4.470 0.001 0.000 0.277 67 S C -0.974 173.424 174.600 -0.336 0.000 1.165 67 S CA -0.287 57.919 58.200 0.009 0.000 0.822 67 S CB 2.104 65.313 63.200 0.014 0.000 1.150 67 S HN 0.973 nan 8.310 nan 0.000 0.479 68 A N 1.078 123.505 122.820 -0.654 0.000 2.427 68 A HA 0.828 5.148 4.320 0.001 0.000 0.298 68 A C -0.003 177.360 177.584 -0.368 0.000 1.036 68 A CA -0.418 51.199 52.037 -0.700 0.000 0.701 68 A CB 1.343 19.485 19.000 -1.429 0.000 1.250 68 A HN 1.645 nan 8.150 nan 0.000 0.412 69 S N 0.881 116.450 115.700 -0.219 0.000 2.681 69 S HA 0.356 4.827 4.470 0.001 0.000 0.270 69 S C 0.808 175.380 174.600 -0.047 0.000 1.209 69 S CA 0.081 58.233 58.200 -0.080 0.000 0.988 69 S CB 0.359 63.536 63.200 -0.039 0.000 1.006 69 S HN 1.265 nan 8.310 nan 0.000 0.558 70 W N 0.814 122.077 121.300 -0.061 0.000 2.335 70 W HA -0.082 4.577 4.660 -0.001 0.000 0.311 70 W C 1.816 178.339 176.519 0.008 0.000 1.213 70 W CA 1.282 58.619 57.345 -0.014 0.000 1.274 70 W CB -0.629 28.821 29.460 -0.016 0.000 1.148 70 W HN 0.652 nan 8.180 nan 0.000 0.498 71 L N 0.836 121.942 121.223 -0.195 0.000 2.043 71 L HA -0.316 4.025 4.340 0.001 0.000 0.212 71 L C 2.088 178.723 176.870 -0.391 0.000 1.075 71 L CA 2.354 56.935 54.840 -0.431 0.000 0.752 71 L CB -0.859 41.146 42.059 -0.090 0.000 0.891 71 L HN 0.171 nan 8.230 nan 0.000 0.432 72 N N -0.533 118.010 118.700 -0.262 0.000 2.104 72 N HA -0.219 4.521 4.740 0.001 0.000 0.190 72 N C 1.855 177.204 175.510 -0.268 0.000 1.024 72 N CA 1.019 53.925 53.050 -0.241 0.000 0.853 72 N CB -0.081 38.263 38.487 -0.239 0.000 1.008 72 N HN 0.265 nan 8.380 nan 0.000 0.424 73 L N 0.225 121.277 121.223 -0.284 0.000 2.056 73 L HA -0.149 4.191 4.340 0.001 0.000 0.207 73 L C 2.017 178.796 176.870 -0.152 0.000 1.078 73 L CA 1.204 55.958 54.840 -0.144 0.000 0.749 73 L CB -0.315 41.720 42.059 -0.040 0.000 0.901 73 L HN 0.168 nan 8.230 nan 0.000 0.433 74 D N -0.291 119.820 120.400 -0.481 0.000 2.144 74 D HA -0.210 4.431 4.640 0.001 0.000 0.200 74 D C 1.684 177.835 176.300 -0.248 0.000 0.978 74 D CA 1.089 54.821 54.000 -0.445 0.000 0.833 74 D CB 0.195 40.404 40.800 -0.984 0.000 0.961 74 D HN 0.198 nan 8.370 nan 0.000 0.470 75 D N -0.171 120.068 120.400 -0.268 0.000 2.117 75 D HA -0.111 4.530 4.640 0.001 0.000 0.197 75 D C 1.999 178.230 176.300 -0.114 0.000 0.987 75 D CA 1.206 55.107 54.000 -0.166 0.000 0.829 75 D CB -0.473 40.231 40.800 -0.161 0.000 0.961 75 D HN 0.303 nan 8.370 nan 0.000 0.460 76 A N 0.609 123.356 122.820 -0.122 0.000 1.972 76 A HA -0.107 4.213 4.320 0.001 0.000 0.219 76 A C 2.348 179.992 177.584 0.101 0.000 1.169 76 A CA 0.742 52.704 52.037 -0.125 0.000 0.635 76 A CB -0.720 18.035 19.000 -0.409 0.000 0.810 76 A HN 0.216 nan 8.150 nan 0.000 0.446 77 L N -0.562 120.781 121.223 0.200 0.000 2.127 77 L HA -0.228 4.113 4.340 0.001 0.000 0.211 77 L C 2.569 179.457 176.870 0.029 0.000 1.089 77 L CA 0.980 55.929 54.840 0.182 0.000 0.757 77 L CB -0.461 41.683 42.059 0.141 0.000 0.899 77 L HN 0.368 nan 8.230 nan 0.000 0.434 78 Q N -0.213 119.582 119.800 -0.008 0.000 2.291 78 Q HA -0.112 4.228 4.340 0.001 0.000 0.206 78 Q C 2.275 178.239 176.000 -0.060 0.000 0.976 78 Q CA 1.388 57.170 55.803 -0.035 0.000 0.875 78 Q CB -0.481 28.232 28.738 -0.041 0.000 0.927 78 Q HN 0.517 nan 8.270 nan 0.000 0.450 79 A N 0.167 122.941 122.820 -0.076 0.000 2.168 79 A HA 0.068 4.388 4.320 0.001 0.000 0.215 79 A C 0.991 178.489 177.584 -0.144 0.000 1.152 79 A CA 0.065 52.038 52.037 -0.107 0.000 0.716 79 A CB 0.121 19.046 19.000 -0.126 0.000 0.794 79 A HN 0.125 nan 8.150 nan 0.000 0.465 80 V N 1.497 121.306 119.914 -0.175 0.000 2.583 80 V HA 0.210 4.330 4.120 0.001 0.000 0.287 80 V C 0.712 176.720 176.094 -0.143 0.000 1.051 80 V CA -0.364 61.781 62.300 -0.257 0.000 1.010 80 V CB 1.210 32.782 31.823 -0.420 0.000 0.988 80 V HN 0.433 nan 8.190 nan 0.000 0.478 81 V N 3.306 123.145 119.914 -0.124 0.000 2.720 81 V HA 0.183 4.304 4.120 0.001 0.000 0.307 81 V C 1.512 177.581 176.094 -0.041 0.000 1.071 81 V CA 0.681 62.941 62.300 -0.066 0.000 1.199 81 V CB -0.090 31.705 31.823 -0.048 0.000 0.900 81 V HN 0.966 nan 8.190 nan 0.000 0.494 82 G N 3.152 111.938 108.800 -0.023 0.000 2.450 82 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 82 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 82 G C 1.195 176.102 174.900 0.011 0.000 1.130 82 G CA 1.140 46.237 45.100 -0.004 0.000 0.760 82 G HN 0.875 nan 8.290 nan 0.000 0.557 83 N N -0.135 118.571 118.700 0.010 0.000 2.300 83 N HA -0.032 4.708 4.740 0.001 0.000 0.179 83 N C 1.762 177.296 175.510 0.040 0.000 1.016 83 N CA 0.759 53.822 53.050 0.022 0.000 0.876 83 N CB 0.111 38.609 38.487 0.018 0.000 0.979 83 N HN 0.213 nan 8.380 nan 0.000 0.432 84 S N 0.011 115.735 115.700 0.039 0.000 2.556 84 S HA 0.137 4.608 4.470 0.001 0.000 0.216 84 S C 1.417 176.088 174.600 0.118 0.000 0.970 84 S CA -0.283 57.963 58.200 0.077 0.000 0.912 84 S CB 0.470 63.706 63.200 0.059 0.000 0.790 84 S HN 0.251 nan 8.310 nan 0.000 0.504 85 R N 2.283 122.832 120.500 0.081 0.000 2.070 85 R HA -0.127 4.213 4.340 0.001 0.000 0.232 85 R C 2.510 178.918 176.300 0.181 0.000 1.138 85 R CA 2.052 58.221 56.100 0.116 0.000 0.936 85 R CB -0.434 29.902 30.300 0.059 0.000 0.839 85 R HN 0.500 nan 8.270 nan 0.000 0.429 86 S N -0.181 115.597 115.700 0.130 0.000 2.399 86 S HA -0.094 4.376 4.470 0.001 0.000 0.231 86 S C 2.054 176.749 174.600 0.159 0.000 1.022 86 S CA 1.003 59.279 58.200 0.126 0.000 0.983 86 S CB -0.151 63.095 63.200 0.078 0.000 0.803 86 S HN 0.456 nan 8.310 nan 0.000 0.480 87 A N 1.247 124.171 122.820 0.173 0.000 1.872 87 A HA 0.166 4.486 4.320 0.001 0.000 0.214 87 A C 1.933 179.699 177.584 0.304 0.000 1.187 87 A CA 1.135 53.294 52.037 0.204 0.000 0.614 87 A CB -1.133 17.977 19.000 0.183 0.000 0.826 87 A HN 0.576 nan 8.150 nan 0.000 0.442 88 F N 0.566 120.631 119.950 0.193 0.000 2.091 88 F HA -0.211 4.316 4.527 -0.001 0.000 0.299 88 F C 1.853 177.805 175.800 0.254 0.000 1.103 88 F CA 1.981 60.123 58.000 0.236 0.000 1.228 88 F CB -0.384 38.593 39.000 -0.038 0.000 0.984 88 F HN 0.207 nan 8.300 nan 0.000 0.477 89 L N 0.278 121.576 121.223 0.125 0.000 2.017 89 L HA -0.207 4.133 4.340 0.001 0.000 0.208 89 L C 2.458 179.324 176.870 -0.006 0.000 1.073 89 L CA 2.554 57.391 54.840 -0.003 0.000 0.745 89 L CB -1.413 40.721 42.059 0.126 0.000 0.894 89 L HN 0.397 nan 8.230 nan 0.000 0.432 90 H N -0.974 118.094 119.070 -0.002 0.000 2.353 90 H HA -0.205 4.354 4.556 0.005 0.000 0.300 90 H C 2.332 177.624 175.328 -0.059 0.000 1.090 90 H CA 2.238 58.279 56.048 -0.012 0.000 1.327 90 H CB 0.019 29.789 29.762 0.013 0.000 1.383 90 H HN 0.566 nan 8.280 nan 0.000 0.508 91 Q N -0.169 119.629 119.800 -0.002 0.000 2.119 91 Q HA -0.112 4.228 4.340 0.001 0.000 0.201 91 Q C 2.373 178.177 176.000 -0.327 0.000 0.972 91 Q CA 1.335 57.027 55.803 -0.185 0.000 0.847 91 Q CB -0.118 28.530 28.738 -0.151 0.000 0.903 91 Q HN 0.589 nan 8.270 nan 0.000 0.433 92 L N 0.268 121.365 121.223 -0.211 0.000 2.027 92 L HA -0.175 4.165 4.340 0.001 0.000 0.206 92 L C 2.138 178.916 176.870 -0.153 0.000 1.074 92 L CA 1.324 56.066 54.840 -0.163 0.000 0.745 92 L CB -0.246 41.610 42.059 -0.338 0.000 0.898 92 L HN 0.400 nan 8.230 nan 0.000 0.433 93 I N -0.032 120.444 120.570 -0.157 0.000 2.226 93 I HA -0.279 3.892 4.170 0.001 0.000 0.245 93 I C 2.765 178.792 176.117 -0.149 0.000 1.100 93 I CA 1.190 62.420 61.300 -0.117 0.000 1.374 93 I CB -0.395 37.540 38.000 -0.107 0.000 1.057 93 I HN 0.287 nan 8.210 nan 0.000 0.413 94 A N 0.713 123.384 122.820 -0.248 0.000 1.898 94 A HA -0.212 4.108 4.320 0.001 0.000 0.216 94 A C 2.298 179.779 177.584 -0.171 0.000 1.181 94 A CA 1.571 53.472 52.037 -0.226 0.000 0.620 94 A CB -0.429 18.395 19.000 -0.294 0.000 0.819 94 A HN 0.298 nan 8.150 nan 0.000 0.442 95 K N -0.396 119.869 120.400 -0.226 0.000 2.103 95 K HA -0.053 4.267 4.320 0.001 0.000 0.207 95 K C 1.814 178.372 176.600 -0.069 0.000 1.048 95 K CA 1.405 57.572 56.287 -0.201 0.000 0.930 95 K CB -0.361 31.938 32.500 -0.335 0.000 0.716 95 K HN 0.458 nan 8.250 nan 0.000 0.444 96 L N 0.897 122.105 121.223 -0.026 0.000 2.072 96 L HA -0.150 4.191 4.340 0.001 0.000 0.205 96 L C 2.256 179.229 176.870 0.172 0.000 1.079 96 L CA 1.206 56.117 54.840 0.118 0.000 0.752 96 L CB -0.227 41.867 42.059 0.060 0.000 0.906 96 L HN 0.096 nan 8.230 nan 0.000 0.436 97 K N -0.722 119.722 120.400 0.073 0.000 2.148 97 K HA -0.151 4.169 4.320 0.001 0.000 0.204 97 K C 2.408 179.036 176.600 0.048 0.000 1.050 97 K CA 1.398 57.738 56.287 0.088 0.000 0.942 97 K CB -0.120 32.397 32.500 0.029 0.000 0.724 97 K HN 0.140 nan 8.250 nan 0.000 0.446 98 S N 0.909 116.610 115.700 0.003 0.000 2.355 98 S HA -0.100 4.370 4.470 0.001 0.000 0.222 98 S C 1.900 176.485 174.600 -0.024 0.000 1.031 98 S CA 1.042 59.228 58.200 -0.023 0.000 0.993 98 S CB 0.038 63.208 63.200 -0.049 0.000 0.859 98 S HN 0.236 nan 8.310 nan 0.000 0.453 99 R N -0.623 119.874 120.500 -0.004 0.000 2.189 99 R HA 0.014 4.354 4.340 0.001 0.000 0.218 99 R C 2.300 178.438 176.300 -0.271 0.000 1.074 99 R CA 1.060 57.123 56.100 -0.061 0.000 0.991 99 R CB -0.475 29.865 30.300 0.067 0.000 0.883 99 R HN 0.666 nan 8.270 nan 0.000 0.457 100 H N 0.560 119.390 119.070 -0.400 0.000 2.353 100 H HA -0.094 4.462 4.556 0.000 0.000 0.300 100 H C 1.949 177.106 175.328 -0.286 0.000 1.090 100 H CA 1.132 56.803 56.048 -0.628 0.000 1.327 100 H CB 0.210 29.780 29.762 -0.320 0.000 1.383 100 H HN 0.107 nan 8.280 nan 0.000 0.508 101 L N 0.339 121.512 121.223 -0.083 0.000 2.056 101 L HA -0.181 4.159 4.340 0.001 0.000 0.207 101 L C 2.636 179.479 176.870 -0.044 0.000 1.078 101 L CA 1.105 55.913 54.840 -0.054 0.000 0.749 101 L CB -0.283 41.748 42.059 -0.047 0.000 0.901 101 L HN 0.364 nan 8.230 nan 0.000 0.433 102 Q N -0.705 119.054 119.800 -0.068 0.000 2.226 102 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 102 Q C 2.325 178.294 176.000 -0.053 0.000 0.975 102 Q CA 1.119 56.888 55.803 -0.057 0.000 0.866 102 Q CB -0.187 28.520 28.738 -0.052 0.000 0.915 102 Q HN 0.344 nan 8.270 nan 0.000 0.440 103 V N 1.252 121.118 119.914 -0.080 0.000 2.392 103 V HA -0.276 3.844 4.120 0.001 0.000 0.249 103 V C 2.098 178.210 176.094 0.031 0.000 1.059 103 V CA 1.568 63.853 62.300 -0.025 0.000 1.051 103 V CB -0.492 31.294 31.823 -0.062 0.000 0.658 103 V HN 0.398 nan 8.190 nan 0.000 0.455 104 L N -0.438 120.800 121.223 0.024 0.000 2.127 104 L HA -0.167 4.174 4.340 0.001 0.000 0.211 104 L C 2.588 179.411 176.870 -0.079 0.000 1.089 104 L CA 1.269 56.075 54.840 -0.058 0.000 0.757 104 L CB -0.716 41.284 42.059 -0.099 0.000 0.899 104 L HN 0.332 nan 8.230 nan 0.000 0.434 105 E N 0.378 120.539 120.200 -0.066 0.000 2.333 105 E HA -0.154 4.196 4.350 0.001 0.000 0.198 105 E C 2.233 178.765 176.600 -0.113 0.000 1.007 105 E CA 0.876 57.227 56.400 -0.081 0.000 0.845 105 E CB -0.175 29.488 29.700 -0.062 0.000 0.766 105 E HN 0.556 nan 8.360 nan 0.000 0.507 106 L N 1.044 122.206 121.223 -0.101 0.000 2.456 106 L HA -0.096 4.244 4.340 0.001 0.000 0.224 106 L C 1.823 178.510 176.870 -0.306 0.000 1.148 106 L CA 0.337 55.071 54.840 -0.175 0.000 0.825 106 L CB -0.342 41.697 42.059 -0.032 0.000 0.937 106 L HN 0.035 nan 8.230 nan 0.000 0.450 107 N N 0.001 118.576 118.700 -0.209 0.000 2.381 107 N HA -0.114 4.627 4.740 0.001 0.000 0.182 107 N C 1.633 176.991 175.510 -0.253 0.000 1.025 107 N CA 0.748 53.663 53.050 -0.225 0.000 0.888 107 N CB 0.106 38.500 38.487 -0.155 0.000 0.965 107 N HN 0.327 nan 8.380 nan 0.000 0.438 108 K N 1.449 121.710 120.400 -0.232 0.000 1.967 108 K HA -0.003 4.318 4.320 0.001 0.000 0.212 108 K C 2.236 178.671 176.600 -0.275 0.000 1.044 108 K CA 0.646 56.811 56.287 -0.203 0.000 0.942 108 K CB -0.985 31.423 32.500 -0.154 0.000 0.726 108 K HN 0.152 nan 8.250 nan 0.000 0.440 109 I N 1.234 121.597 120.570 -0.345 0.000 2.113 109 I HA -0.271 3.900 4.170 0.001 0.000 0.242 109 I C 2.541 178.262 176.117 -0.661 0.000 1.064 109 I CA 1.866 62.898 61.300 -0.446 0.000 1.320 109 I CB -1.075 36.613 38.000 -0.521 0.000 1.028 109 I HN 0.307 nan 8.210 nan 0.000 0.406 110 G N -0.369 107.795 108.800 -1.061 0.000 2.450 110 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 110 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 110 G C 1.751 176.398 174.900 -0.422 0.000 1.130 110 G CA 1.131 45.551 45.100 -1.132 0.000 0.760 110 G HN 0.395 nan 8.290 nan 0.000 0.557 111 S N 0.314 115.828 115.700 -0.309 0.000 2.461 111 S HA 0.065 4.535 4.470 0.001 0.000 0.228 111 S C 0.833 175.361 174.600 -0.119 0.000 1.005 111 S CA -0.047 58.051 58.200 -0.170 0.000 0.942 111 S CB 0.004 63.118 63.200 -0.144 0.000 0.776 111 S HN 0.583 nan 8.310 nan 0.000 0.514 112 E N 2.597 122.717 120.200 -0.133 0.000 2.498 112 E HA 0.063 4.414 4.350 0.001 0.000 0.252 112 E C -2.432 174.148 176.600 -0.034 0.000 1.025 112 E CA -1.074 55.281 56.400 -0.075 0.000 0.938 112 E CB 0.027 29.683 29.700 -0.073 0.000 0.947 112 E HN 0.207 nan 8.360 nan 0.000 0.478 113 P HA 0.066 nan 4.420 nan 0.000 0.269 113 P C -1.074 176.241 177.300 0.025 0.000 1.215 113 P CA -0.150 62.953 63.100 0.005 0.000 0.780 113 P CB 0.451 32.152 31.700 0.002 0.000 0.898 114 L N 2.130 123.377 121.223 0.040 0.000 2.549 114 L HA 0.474 4.815 4.340 0.001 0.000 0.259 114 L C -1.903 174.999 176.870 0.053 0.000 0.934 114 L CA -0.288 54.585 54.840 0.054 0.000 0.865 114 L CB 2.200 44.308 42.059 0.082 0.000 1.352 114 L HN 0.181 nan 8.230 nan 0.000 0.410 115 D N 4.649 125.077 120.400 0.046 0.000 2.362 115 D HA 0.686 5.326 4.640 0.001 0.000 0.247 115 D C -1.048 175.278 176.300 0.043 0.000 1.050 115 D CA 0.046 54.072 54.000 0.044 0.000 0.839 115 D CB 2.529 43.349 40.800 0.034 0.000 1.283 115 D HN 0.493 nan 8.370 nan 0.000 0.477 116 L N 0.836 122.086 121.223 0.045 0.000 2.431 116 L HA 0.223 4.563 4.340 0.001 0.000 0.266 116 L C 0.345 177.235 176.870 0.033 0.000 0.978 116 L CA -0.731 54.131 54.840 0.036 0.000 0.822 116 L CB 2.029 44.111 42.059 0.038 0.000 1.310 116 L HN 0.372 nan 8.230 nan 0.000 0.409 117 S N 2.283 117.998 115.700 0.024 0.000 3.581 117 S HA -0.226 4.245 4.470 0.001 0.000 0.354 117 S C 0.548 175.173 174.600 0.042 0.000 1.059 117 S CA 1.204 59.420 58.200 0.027 0.000 1.060 117 S CB -1.114 62.099 63.200 0.022 0.000 0.908 117 S HN 0.949 nan 8.310 nan 0.000 0.475 118 N N -1.047 117.674 118.700 0.036 0.000 2.741 118 N HA -0.180 4.560 4.740 0.001 0.000 0.250 118 N C -0.665 174.872 175.510 0.045 0.000 1.115 118 N CA 1.599 54.670 53.050 0.035 0.000 0.724 118 N CB -0.894 37.611 38.487 0.030 0.000 1.090 118 N HN 0.703 nan 8.380 nan 0.000 0.558 119 L N -1.455 119.800 121.223 0.052 0.000 2.415 119 L HA 0.628 4.969 4.340 0.001 0.000 0.256 119 L C -2.398 174.506 176.870 0.057 0.000 1.010 119 L CA -2.093 52.783 54.840 0.061 0.000 0.826 119 L CB 2.266 44.375 42.059 0.083 0.000 1.405 119 L HN -0.299 nan 8.230 nan 0.000 0.410 120 P HA 0.119 nan 4.420 nan 0.000 0.271 120 P C -1.077 176.266 177.300 0.071 0.000 1.226 120 P CA -0.108 63.025 63.100 0.056 0.000 0.765 120 P CB 0.807 32.537 31.700 0.050 0.000 0.835 121 A N 6.397 129.264 122.820 0.078 0.000 2.444 121 A HA 0.476 4.796 4.320 0.001 0.000 0.332 121 A C -2.152 175.508 177.584 0.125 0.000 1.430 121 A CA -1.705 50.392 52.037 0.100 0.000 0.975 121 A CB -0.177 18.882 19.000 0.098 0.000 1.147 121 A HN 0.347 nan 8.150 nan 0.000 0.524 122 P HA 0.100 nan 4.420 nan 0.000 0.269 122 P C -0.558 176.838 177.300 0.160 0.000 1.215 122 P CA 0.039 63.210 63.100 0.119 0.000 0.780 122 P CB 0.522 32.296 31.700 0.123 0.000 0.898 123 F N 3.287 123.180 119.950 -0.096 0.000 2.394 123 F HA 0.455 4.982 4.527 0.000 0.000 0.340 123 F C -0.985 174.667 175.800 -0.247 0.000 1.105 123 F CA -0.062 57.898 58.000 -0.067 0.000 1.124 123 F CB 0.571 39.486 39.000 -0.141 0.000 1.145 123 F HN 0.217 nan 8.300 nan 0.000 0.505 124 Y N 3.895 123.791 120.300 -0.674 0.000 2.479 124 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 124 Y C -0.732 174.848 175.900 -0.533 0.000 1.055 124 Y CA -1.189 56.656 58.100 -0.424 0.000 1.023 124 Y CB 1.782 40.167 38.460 -0.124 0.000 1.287 124 Y HN 0.356 nan 8.280 nan 0.000 0.447 125 V N 4.133 123.992 119.914 -0.092 0.000 2.715 125 V HA 0.114 4.234 4.120 0.001 0.000 0.299 125 V C -0.446 175.744 176.094 0.161 0.000 1.054 125 V CA -0.200 62.127 62.300 0.045 0.000 1.077 125 V CB 1.203 33.128 31.823 0.170 0.000 0.972 125 V HN 0.509 nan 8.190 nan 0.000 0.484 126 L N 6.288 127.586 121.223 0.126 0.000 2.319 126 L HA 0.672 5.012 4.340 0.001 0.000 0.281 126 L C -0.705 176.235 176.870 0.116 0.000 1.005 126 L CA 0.427 55.337 54.840 0.117 0.000 0.828 126 L CB 0.936 43.027 42.059 0.054 0.000 1.227 126 L HN 0.540 nan 8.230 nan 0.000 0.415 127 L N 5.274 126.594 121.223 0.163 0.000 2.327 127 L HA 0.696 5.037 4.340 0.001 0.000 0.258 127 L C -2.301 174.636 176.870 0.111 0.000 1.024 127 L CA -2.112 52.793 54.840 0.109 0.000 0.825 127 L CB 2.275 44.365 42.059 0.053 0.000 1.386 127 L HN 0.402 nan 8.230 nan 0.000 0.417 128 P HA 0.010 nan 4.420 nan 0.000 0.269 128 P C -0.057 177.297 177.300 0.091 0.000 1.209 128 P CA -0.001 63.131 63.100 0.053 0.000 0.776 128 P CB 0.822 32.534 31.700 0.019 0.000 0.876 129 E N 2.003 122.249 120.200 0.077 0.000 2.072 129 E HA -0.092 4.258 4.350 0.001 0.000 0.190 129 E C 0.511 177.174 176.600 0.105 0.000 0.982 129 E CA 0.780 57.236 56.400 0.092 0.000 0.803 129 E CB -0.367 29.368 29.700 0.058 0.000 0.755 129 E HN 0.354 nan 8.360 nan 0.000 0.453 130 S N -0.499 115.243 115.700 0.070 0.000 2.537 130 S HA -0.028 4.442 4.470 0.001 0.000 0.286 130 S C 0.848 175.503 174.600 0.092 0.000 1.299 130 S CA -0.403 57.840 58.200 0.073 0.000 1.067 130 S CB -0.088 63.126 63.200 0.022 0.000 0.864 130 S HN 0.331 nan 8.310 nan 0.000 0.494 131 F N 5.187 125.142 119.950 0.008 0.000 2.102 131 F HA 0.014 4.541 4.527 0.000 0.000 0.298 131 F C 2.265 178.046 175.800 -0.032 0.000 1.105 131 F CA 1.866 59.866 58.000 0.001 0.000 1.239 131 F CB -0.825 38.173 39.000 -0.003 0.000 0.991 131 F HN 0.775 nan 8.300 nan 0.000 0.474 132 A N 0.330 123.196 122.820 0.077 0.000 1.908 132 A HA -0.117 4.203 4.320 0.001 0.000 0.218 132 A C 2.377 179.903 177.584 -0.096 0.000 1.181 132 A CA 1.929 53.934 52.037 -0.053 0.000 0.627 132 A CB -1.562 17.404 19.000 -0.056 0.000 0.818 132 A HN 0.502 nan 8.150 nan 0.000 0.445 133 A N -0.539 122.245 122.820 -0.059 0.000 1.898 133 A HA -0.101 4.220 4.320 0.001 0.000 0.216 133 A C 2.235 179.780 177.584 -0.064 0.000 1.181 133 A CA 1.648 53.663 52.037 -0.037 0.000 0.620 133 A CB -0.444 18.546 19.000 -0.015 0.000 0.819 133 A HN 0.561 nan 8.150 nan 0.000 0.442 134 R N -0.391 120.034 120.500 -0.125 0.000 2.075 134 R HA -0.077 4.263 4.340 0.001 0.000 0.232 134 R C 1.743 177.895 176.300 -0.247 0.000 1.126 134 R CA 1.641 57.637 56.100 -0.172 0.000 0.963 134 R CB -0.253 29.933 30.300 -0.190 0.000 0.858 134 R HN 0.412 nan 8.270 nan 0.000 0.435 135 I N 0.772 121.109 120.570 -0.388 0.000 2.394 135 I HA -0.174 3.997 4.170 0.001 0.000 0.251 135 I C 1.932 178.073 176.117 0.040 0.000 1.136 135 I CA 1.363 62.488 61.300 -0.292 0.000 1.425 135 I CB -1.252 36.508 38.000 -0.400 0.000 1.079 135 I HN 0.252 nan 8.210 nan 0.000 0.425 136 T N 1.546 116.171 114.554 0.118 0.000 2.708 136 T HA -0.151 4.199 4.350 0.001 0.000 0.266 136 T C 1.997 176.742 174.700 0.075 0.000 1.037 136 T CA 1.112 63.377 62.100 0.274 0.000 1.146 136 T CB -0.366 68.639 68.868 0.228 0.000 0.865 136 T HN 0.132 nan 8.240 nan 0.000 0.435 137 L N 0.965 122.200 121.223 0.020 0.000 1.994 137 L HA 0.018 4.359 4.340 0.001 0.000 0.208 137 L C 2.240 179.104 176.870 -0.009 0.000 1.071 137 L CA 1.604 56.446 54.840 0.004 0.000 0.745 137 L CB -0.694 41.362 42.059 -0.005 0.000 0.892 137 L HN 0.252 nan 8.230 nan 0.000 0.431 138 L N -1.937 119.264 121.223 -0.038 0.000 2.083 138 L HA -0.212 4.129 4.340 0.001 0.000 0.209 138 L C 2.275 179.143 176.870 -0.004 0.000 1.083 138 L CA 0.886 55.719 54.840 -0.012 0.000 0.752 138 L CB -0.585 41.402 42.059 -0.120 0.000 0.899 138 L HN 0.140 nan 8.230 nan 0.000 0.433 139 V N -1.211 118.667 119.914 -0.061 0.000 2.500 139 V HA -0.116 4.004 4.120 0.001 0.000 0.243 139 V C 2.253 178.241 176.094 -0.178 0.000 1.039 139 V CA 1.222 63.445 62.300 -0.129 0.000 1.053 139 V CB -0.177 31.516 31.823 -0.217 0.000 0.695 139 V HN 0.433 nan 8.190 nan 0.000 0.463 140 Q N -0.418 119.274 119.800 -0.179 0.000 2.349 140 Q HA 0.098 4.438 4.340 0.001 0.000 0.209 140 Q C 0.500 176.493 176.000 -0.012 0.000 0.920 140 Q CA 0.239 55.970 55.803 -0.120 0.000 0.901 140 Q CB 0.191 28.852 28.738 -0.129 0.000 1.021 140 Q HN 0.584 nan 8.270 nan 0.000 0.519 141 D N 0.867 121.267 120.400 0.001 0.000 2.357 141 D HA 0.033 4.673 4.640 0.001 0.000 0.242 141 D C 0.621 176.938 176.300 0.028 0.000 1.153 141 D CA 0.186 54.201 54.000 0.025 0.000 0.918 141 D CB 0.895 41.712 40.800 0.029 0.000 1.181 141 D HN -0.169 nan 8.370 nan 0.000 0.435 142 K N 0.460 120.880 120.400 0.033 0.000 2.426 142 K HA 0.299 4.620 4.320 0.001 0.000 0.193 142 K C -0.223 176.401 176.600 0.040 0.000 1.028 142 K CA -0.042 56.264 56.287 0.032 0.000 1.047 142 K CB 0.675 33.193 32.500 0.030 0.000 0.821 142 K HN 0.308 nan 8.250 nan 0.000 0.513 143 A N 1.110 123.958 122.820 0.046 0.000 2.469 143 A HA 0.599 4.920 4.320 0.001 0.000 0.299 143 A C -1.730 175.897 177.584 0.071 0.000 1.098 143 A CA -0.721 51.353 52.037 0.061 0.000 0.737 143 A CB 1.616 20.649 19.000 0.055 0.000 1.312 143 A HN 0.069 nan 8.150 nan 0.000 0.414 144 L N 2.688 123.972 121.223 0.102 0.000 2.376 144 L HA 0.618 4.959 4.340 0.001 0.000 0.275 144 L C -2.557 174.405 176.870 0.154 0.000 0.987 144 L CA -1.595 53.316 54.840 0.118 0.000 0.828 144 L CB 1.683 43.824 42.059 0.136 0.000 1.249 144 L HN 0.620 nan 8.230 nan 0.000 0.409 145 P HA 0.426 nan 4.420 nan 0.000 0.281 145 P C -1.647 175.750 177.300 0.161 0.000 1.249 145 P CA 0.034 63.190 63.100 0.093 0.000 0.810 145 P CB 1.295 33.014 31.700 0.030 0.000 1.008 146 Y N -1.319 118.979 120.300 -0.004 0.000 2.689 146 Y HA 0.778 5.328 4.550 0.001 0.000 0.333 146 Y C -1.788 174.058 175.900 -0.090 0.000 1.190 146 Y CA -1.287 56.745 58.100 -0.113 0.000 1.063 146 Y CB 0.718 39.055 38.460 -0.206 0.000 1.294 146 Y HN 0.208 nan 8.280 nan 0.000 0.466 147 V N 1.831 121.807 119.914 0.104 0.000 3.049 147 V HA 0.616 4.736 4.120 0.001 0.000 0.309 147 V C -1.158 175.044 176.094 0.181 0.000 1.148 147 V CA -1.051 61.283 62.300 0.056 0.000 0.990 147 V CB 2.388 34.229 31.823 0.029 0.000 1.039 147 V HN 0.777 nan 8.190 nan 0.000 0.430 148 R N 2.061 122.659 120.500 0.164 0.000 2.387 148 R HA 0.667 5.007 4.340 0.001 0.000 0.314 148 R C -1.249 175.131 176.300 0.133 0.000 0.958 148 R CA -0.441 55.777 56.100 0.198 0.000 0.846 148 R CB 1.750 32.170 30.300 0.199 0.000 1.147 148 R HN 0.469 nan 8.270 nan 0.000 0.447 149 V N 1.398 121.408 119.914 0.159 0.000 2.547 149 V HA 0.589 4.709 4.120 0.001 0.000 0.299 149 V C 0.454 176.596 176.094 0.079 0.000 1.040 149 V CA -0.447 61.916 62.300 0.105 0.000 0.913 149 V CB 1.766 33.662 31.823 0.121 0.000 0.992 149 V HN 0.794 nan 8.190 nan 0.000 0.449 153 Y N 0.499 120.588 120.300 -0.352 0.000 2.346 153 Y HA 0.080 4.631 4.550 0.001 0.000 0.330 153 Y C 1.354 176.997 175.900 -0.428 0.000 1.178 153 Y CA 0.078 57.921 58.100 -0.428 0.000 1.331 153 Y CB 0.508 38.497 38.460 -0.786 0.000 1.253 153 Y HN 0.654 nan 8.280 nan 0.000 0.529 154 W N 0.704 121.940 121.300 -0.107 0.000 2.363 154 W HA -0.220 4.441 4.660 0.001 0.000 0.296 154 W C 2.405 178.943 176.519 0.031 0.000 1.212 154 W CA 2.111 59.438 57.345 -0.029 0.000 1.260 154 W CB -0.455 29.006 29.460 0.003 0.000 1.131 154 W HN 0.885 nan 8.180 nan 0.000 0.530 155 H N -1.260 117.998 119.070 0.313 0.000 2.426 155 H HA -0.075 4.482 4.556 0.001 0.000 0.298 155 H C 1.915 177.325 175.328 0.137 0.000 1.107 155 H CA 1.758 57.926 56.048 0.199 0.000 1.298 155 H CB -1.326 28.529 29.762 0.154 0.000 1.377 155 H HN 0.031 nan 8.280 nan 0.000 0.519 156 A N 0.792 123.720 122.820 0.180 0.000 2.206 156 A HA 0.172 4.492 4.320 0.001 0.000 0.211 156 A C 1.939 179.572 177.584 0.081 0.000 1.158 156 A CA 0.752 52.895 52.037 0.176 0.000 0.761 156 A CB -0.477 18.551 19.000 0.047 0.000 0.801 156 A HN 0.486 nan 8.150 nan 0.000 0.473 157 L N -0.605 120.664 121.223 0.076 0.000 2.640 157 L HA 0.170 4.511 4.340 0.001 0.000 0.230 157 L C 0.381 177.338 176.870 0.146 0.000 1.123 157 L CA -0.205 54.675 54.840 0.066 0.000 0.900 157 L CB -0.046 42.011 42.059 -0.002 0.000 1.146 157 L HN 0.332 nan 8.230 nan 0.000 0.484 158 E N -0.081 120.225 120.200 0.176 0.000 2.392 158 E HA -0.002 4.348 4.350 0.001 0.000 0.256 158 E C -0.789 175.918 176.600 0.179 0.000 1.145 158 E CA -0.495 56.019 56.400 0.190 0.000 0.929 158 E CB 0.631 30.442 29.700 0.185 0.000 0.998 158 E HN -0.032 nan 8.360 nan 0.000 0.442 159 Y N 1.435 121.778 120.300 0.071 0.000 2.569 159 Y HA -0.001 4.549 4.550 0.001 0.000 0.332 159 Y C 0.253 176.181 175.900 0.047 0.000 1.120 159 Y CA 0.308 58.439 58.100 0.052 0.000 1.416 159 Y CB 0.407 38.893 38.460 0.044 0.000 1.210 159 Y HN 0.308 nan 8.280 nan 0.000 0.528 160 K N 4.365 124.443 120.400 -0.536 0.000 2.399 160 K HA 0.409 4.730 4.320 0.001 0.000 0.204 160 K C 0.102 176.359 176.600 -0.573 0.000 1.023 160 K CA 0.502 56.543 56.287 -0.410 0.000 1.127 160 K CB 0.330 32.715 32.500 -0.192 0.000 0.856 160 K HN 0.971 nan 8.250 nan 0.000 0.514 161 G N 1.135 109.187 108.800 -1.247 0.000 2.603 161 G HA2 -0.212 3.749 3.960 0.001 0.000 0.686 161 G HA3 -0.212 3.749 3.960 0.001 0.000 0.686 161 G C 0.212 174.909 174.900 -0.339 0.000 1.286 161 G CA -0.189 44.525 45.100 -0.645 0.000 0.871 161 G HN 0.245 nan 8.290 nan 0.000 0.568 162 E N -0.898 119.282 120.200 -0.033 0.000 2.435 162 E HA 0.141 4.491 4.350 0.001 0.000 0.195 162 E C 1.429 178.029 176.600 -0.000 0.000 1.029 162 E CA 0.399 56.824 56.400 0.042 0.000 0.865 162 E CB 0.020 29.776 29.700 0.093 0.000 0.833 162 E HN 0.451 nan 8.360 nan 0.000 0.510 163 L N 2.220 123.424 121.223 -0.032 0.000 3.064 163 L HA 0.245 4.585 4.340 0.001 0.000 0.233 163 L C -0.317 176.530 176.870 -0.037 0.000 1.333 163 L CA -0.607 54.219 54.840 -0.024 0.000 1.140 163 L CB -1.093 40.955 42.059 -0.019 0.000 1.519 163 L HN 0.090 nan 8.230 nan 0.000 0.493 164 N N 0.000 118.675 118.700 -0.042 0.000 1.763 164 N HA 0.000 4.740 4.740 0.001 0.000 0.220 164 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 164 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667