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 2paq_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQSHFFAHLS RLKLINRWPL XRNVRTENVS EHSLQVAXVA HALAAIKNRK DATA SEQUENCE FGGNVNAERI ALLAXYHDAS EVLTGDLPTP XXXXXXXXXX EYKAIEKIAQ DATA SEQUENCE QKLVDXVPEE LRDIFAPLID EHAYSDEEKS LVKQADALCA YLKCLEELAA DATA SEQUENCE GNNEFLLAKT RLEATLEARR SQEXDYFXEI FVPSFH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 Q N 1.681 121.486 119.800 0.008 0.000 2.304 3 Q HA 0.484 4.825 4.340 0.001 0.000 0.260 3 Q C -0.263 175.713 176.000 -0.041 0.000 0.965 3 Q CA -0.004 55.815 55.803 0.026 0.000 0.898 3 Q CB 1.553 30.337 28.738 0.077 0.000 1.196 3 Q HN 0.519 nan 8.270 nan 0.000 0.402 4 S N 1.420 117.119 115.700 -0.001 0.000 2.525 4 S HA 0.253 4.723 4.470 0.001 0.000 0.290 4 S C -0.071 174.593 174.600 0.106 0.000 1.152 4 S CA -0.787 57.384 58.200 -0.049 0.000 1.072 4 S CB 0.596 63.809 63.200 0.021 0.000 1.027 4 S HN 0.666 nan 8.310 nan 0.000 0.500 5 H N 4.366 123.536 119.070 0.168 0.000 2.517 5 H HA 0.165 4.722 4.556 0.001 0.000 0.282 5 H C 1.005 176.518 175.328 0.309 0.000 1.023 5 H CA -0.183 56.004 56.048 0.233 0.000 1.169 5 H CB -0.485 29.459 29.762 0.303 0.000 1.454 5 H HN 0.692 nan 8.280 nan 0.000 0.556 6 F N 1.075 121.097 119.950 0.120 0.000 2.043 6 F HA -0.246 4.281 4.527 0.001 0.000 0.297 6 F C 1.694 177.460 175.800 -0.057 0.000 1.121 6 F CA 1.476 59.446 58.000 -0.050 0.000 1.199 6 F CB -0.584 38.259 39.000 -0.262 0.000 0.968 6 F HN -0.003 nan 8.300 nan 0.000 0.478 7 F N 0.262 120.185 119.950 -0.045 0.000 2.259 7 F HA 0.019 4.546 4.527 0.000 0.000 0.298 7 F C 2.516 178.269 175.800 -0.078 0.000 1.088 7 F CA 1.048 58.961 58.000 -0.145 0.000 1.358 7 F CB -1.246 37.760 39.000 0.010 0.000 1.040 7 F HN 0.088 nan 8.300 nan 0.000 0.505 8 A N -0.367 122.553 122.820 0.167 0.000 1.917 8 A HA -0.272 4.048 4.320 0.001 0.000 0.219 8 A C 1.835 179.379 177.584 -0.068 0.000 1.182 8 A CA 2.289 54.353 52.037 0.045 0.000 0.633 8 A CB -1.077 17.944 19.000 0.035 0.000 0.819 8 A HN 0.445 nan 8.150 nan 0.000 0.448 9 H N -1.293 117.744 119.070 -0.056 0.000 2.333 9 H HA 0.013 4.570 4.556 0.001 0.000 0.302 9 H C 1.844 177.088 175.328 -0.140 0.000 1.075 9 H CA 1.355 57.352 56.048 -0.084 0.000 1.348 9 H CB -0.216 29.504 29.762 -0.070 0.000 1.393 9 H HN 0.316 nan 8.280 nan 0.000 0.509 10 L N 0.647 121.777 121.223 -0.154 0.000 2.089 10 L HA -0.230 4.111 4.340 0.001 0.000 0.213 10 L C 2.414 179.238 176.870 -0.077 0.000 1.079 10 L CA 2.048 56.768 54.840 -0.201 0.000 0.758 10 L CB -1.247 40.576 42.059 -0.392 0.000 0.891 10 L HN 0.388 nan 8.230 nan 0.000 0.433 11 S N -0.936 114.746 115.700 -0.030 0.000 2.528 11 S HA -0.190 4.281 4.470 0.001 0.000 0.244 11 S C 1.883 176.469 174.600 -0.023 0.000 0.982 11 S CA 0.819 59.014 58.200 -0.008 0.000 0.953 11 S CB -0.400 62.802 63.200 0.003 0.000 0.754 11 S HN 0.502 nan 8.310 nan 0.000 0.529 12 R N -0.146 120.334 120.500 -0.033 0.000 2.334 12 R HA 0.418 4.758 4.340 0.001 0.000 0.216 12 R C 1.755 178.048 176.300 -0.011 0.000 0.905 12 R CA -0.031 56.054 56.100 -0.024 0.000 1.064 12 R CB -0.197 30.084 30.300 -0.031 0.000 1.046 12 R HN 0.375 nan 8.270 nan 0.000 0.508 13 L N 1.693 122.907 121.223 -0.015 0.000 2.079 13 L HA -0.240 4.101 4.340 0.001 0.000 0.210 13 L C 2.229 179.104 176.870 0.009 0.000 1.081 13 L CA 1.618 56.454 54.840 -0.006 0.000 0.752 13 L CB -0.268 41.778 42.059 -0.021 0.000 0.896 13 L HN 0.252 nan 8.230 nan 0.000 0.433 14 K N -0.815 119.590 120.400 0.008 0.000 2.280 14 K HA -0.179 4.142 4.320 0.001 0.000 0.202 14 K C 1.694 178.306 176.600 0.020 0.000 1.047 14 K CA 1.018 57.316 56.287 0.018 0.000 0.942 14 K CB -0.179 32.329 32.500 0.013 0.000 0.739 14 K HN 0.174 nan 8.250 nan 0.000 0.457 15 L N 1.459 122.689 121.223 0.012 0.000 2.418 15 L HA 0.199 4.539 4.340 0.001 0.000 0.218 15 L C 0.821 177.702 176.870 0.018 0.000 1.125 15 L CA 0.674 55.522 54.840 0.012 0.000 0.835 15 L CB -0.212 41.849 42.059 0.003 0.000 0.953 15 L HN 0.173 nan 8.230 nan 0.000 0.454 16 I N 0.485 121.067 120.570 0.020 0.000 2.325 16 I HA 0.126 4.296 4.170 0.001 0.000 0.291 16 I C 0.027 176.161 176.117 0.028 0.000 1.019 16 I CA -0.238 61.074 61.300 0.020 0.000 1.302 16 I CB 0.437 38.446 38.000 0.015 0.000 1.401 16 I HN 0.036 nan 8.210 nan 0.000 0.485 17 N N 6.755 125.473 118.700 0.030 0.000 2.473 17 N HA 0.457 5.197 4.740 0.001 0.000 0.291 17 N C -0.290 175.243 175.510 0.039 0.000 1.083 17 N CA -0.593 52.487 53.050 0.051 0.000 0.951 17 N CB 1.676 40.199 38.487 0.060 0.000 1.164 17 N HN 0.477 nan 8.380 nan 0.000 0.480 18 R N -0.007 120.537 120.500 0.073 0.000 2.608 18 R HA 0.271 4.611 4.340 0.001 0.000 0.255 18 R C -0.303 176.103 176.300 0.177 0.000 1.086 18 R CA -0.505 55.602 56.100 0.012 0.000 1.125 18 R CB 0.791 31.064 30.300 -0.043 0.000 1.193 18 R HN 0.615 nan 8.270 nan 0.000 0.553 19 W N 0.134 121.437 121.300 0.005 0.000 6.199 19 W HA -0.120 4.541 4.660 0.001 0.000 0.416 19 W C -1.595 174.924 176.519 -0.000 0.000 1.636 19 W CA -0.282 57.072 57.345 0.015 0.000 1.040 19 W CB -1.136 28.419 29.460 0.160 0.000 2.854 19 W HN 0.573 nan 8.180 nan 0.000 1.467 20 P HA -0.042 nan 4.420 nan 0.000 0.231 20 P C 0.751 178.082 177.300 0.051 0.000 1.168 20 P CA 1.042 64.186 63.100 0.073 0.000 0.779 20 P CB 0.526 32.237 31.700 0.019 0.000 0.844 24 N N 2.921 121.719 118.700 0.163 0.000 2.399 24 N HA 0.146 4.886 4.740 0.001 0.000 0.295 24 N C 0.876 176.406 175.510 0.034 0.000 1.048 24 N CA -0.406 52.724 53.050 0.134 0.000 0.886 24 N CB 2.471 41.037 38.487 0.132 0.000 1.185 24 N HN 0.220 nan 8.380 nan 0.000 0.487 25 V N 1.988 121.878 119.914 -0.040 0.000 2.343 25 V HA -0.125 3.996 4.120 0.001 0.000 0.247 25 V C 1.081 177.151 176.094 -0.040 0.000 1.051 25 V CA 1.586 63.856 62.300 -0.050 0.000 1.036 25 V CB -0.262 31.506 31.823 -0.093 0.000 0.654 25 V HN 0.618 nan 8.190 nan 0.000 0.451 26 R N -0.296 120.169 120.500 -0.059 0.000 2.532 26 R HA 0.324 4.664 4.340 0.001 0.000 0.297 26 R C -0.798 175.503 176.300 0.003 0.000 0.984 26 R CA -0.347 55.739 56.100 -0.024 0.000 0.884 26 R CB 1.708 31.989 30.300 -0.031 0.000 1.182 26 R HN 0.232 nan 8.270 nan 0.000 0.442 27 T N 3.206 117.783 114.554 0.038 0.000 2.888 27 T HA 0.013 4.363 4.350 0.001 0.000 0.301 27 T C -0.133 174.618 174.700 0.085 0.000 1.001 27 T CA 0.234 62.380 62.100 0.077 0.000 1.147 27 T CB 0.689 69.602 68.868 0.074 0.000 0.931 27 T HN 0.479 nan 8.240 nan 0.000 0.541 28 E N 3.125 123.405 120.200 0.134 0.000 2.151 28 E HA 0.267 4.617 4.350 0.001 0.000 0.275 28 E C -0.184 176.503 176.600 0.144 0.000 0.936 28 E CA -0.924 55.565 56.400 0.149 0.000 0.777 28 E CB 0.654 30.483 29.700 0.213 0.000 1.108 28 E HN 0.720 nan 8.360 nan 0.000 0.401 29 N N 1.904 120.672 118.700 0.113 0.000 2.478 29 N HA 0.096 4.836 4.740 0.001 0.000 0.275 29 N C 0.422 175.999 175.510 0.112 0.000 1.221 29 N CA -0.653 52.452 53.050 0.092 0.000 0.979 29 N CB 0.958 39.483 38.487 0.064 0.000 1.202 29 N HN 0.189 nan 8.380 nan 0.000 0.564 30 V N -0.502 119.464 119.914 0.086 0.000 2.667 30 V HA -0.151 3.969 4.120 0.001 0.000 0.252 30 V C 2.302 178.464 176.094 0.113 0.000 1.065 30 V CA 1.877 64.245 62.300 0.113 0.000 1.083 30 V CB -0.874 30.988 31.823 0.066 0.000 0.692 30 V HN 0.863 nan 8.190 nan 0.000 0.468 31 S N 0.012 115.753 115.700 0.068 0.000 2.355 31 S HA -0.211 4.260 4.470 0.001 0.000 0.222 31 S C 1.922 176.553 174.600 0.051 0.000 1.031 31 S CA 1.809 60.032 58.200 0.038 0.000 0.993 31 S CB -0.141 63.071 63.200 0.020 0.000 0.859 31 S HN 0.726 nan 8.310 nan 0.000 0.453 32 E N -0.311 119.936 120.200 0.079 0.000 2.051 32 E HA -0.219 4.132 4.350 0.001 0.000 0.192 32 E C 2.054 178.728 176.600 0.124 0.000 0.991 32 E CA 1.516 57.971 56.400 0.091 0.000 0.799 32 E CB -0.387 29.375 29.700 0.102 0.000 0.748 32 E HN 0.740 nan 8.360 nan 0.000 0.449 33 H N 0.592 119.705 119.070 0.072 0.000 2.352 33 H HA -0.069 4.487 4.556 0.000 0.000 0.299 33 H C 2.017 177.388 175.328 0.072 0.000 1.097 33 H CA 2.022 58.123 56.048 0.087 0.000 1.311 33 H CB -0.087 29.734 29.762 0.099 0.000 1.377 33 H HN -0.047 nan 8.280 nan 0.000 0.504 34 S N -0.349 115.317 115.700 -0.058 0.000 2.371 34 S HA -0.074 4.396 4.470 0.001 0.000 0.224 34 S C 2.096 176.645 174.600 -0.085 0.000 1.029 34 S CA 0.895 59.032 58.200 -0.105 0.000 0.978 34 S CB -0.354 62.837 63.200 -0.015 0.000 0.833 34 S HN 0.382 nan 8.310 nan 0.000 0.466 35 L N 1.929 123.128 121.223 -0.040 0.000 2.046 35 L HA -0.087 4.253 4.340 0.001 0.000 0.208 35 L C 2.401 179.255 176.870 -0.027 0.000 1.077 35 L CA 1.815 56.641 54.840 -0.025 0.000 0.747 35 L CB -0.612 41.446 42.059 -0.002 0.000 0.896 35 L HN 0.311 nan 8.230 nan 0.000 0.432 36 Q N -1.167 118.615 119.800 -0.030 0.000 2.079 36 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 36 Q C 2.071 178.037 176.000 -0.057 0.000 0.974 36 Q CA 2.068 57.865 55.803 -0.009 0.000 0.840 36 Q CB -0.021 28.742 28.738 0.042 0.000 0.898 36 Q HN 0.456 nan 8.270 nan 0.000 0.430 37 V N 1.477 121.298 119.914 -0.155 0.000 2.343 37 V HA -0.165 3.955 4.120 0.001 0.000 0.247 37 V C 1.555 177.601 176.094 -0.080 0.000 1.051 37 V CA 1.069 63.274 62.300 -0.159 0.000 1.036 37 V CB -1.125 30.544 31.823 -0.257 0.000 0.654 37 V HN 0.473 nan 8.190 nan 0.000 0.451 41 A N 0.079 122.858 122.820 -0.069 0.000 1.898 41 A HA -0.215 4.105 4.320 0.001 0.000 0.216 41 A C 1.940 179.519 177.584 -0.008 0.000 1.181 41 A CA 2.140 54.141 52.037 -0.060 0.000 0.620 41 A CB -0.832 18.135 19.000 -0.055 0.000 0.819 41 A HN 0.775 nan 8.150 nan 0.000 0.442 42 H N 0.266 119.314 119.070 -0.037 0.000 2.352 42 H HA -0.113 4.443 4.556 0.001 0.000 0.299 42 H C 2.204 177.542 175.328 0.017 0.000 1.097 42 H CA 1.830 57.870 56.048 -0.013 0.000 1.311 42 H CB -0.233 29.525 29.762 -0.007 0.000 1.377 42 H HN 0.384 nan 8.280 nan 0.000 0.504 43 A N 1.714 124.521 122.820 -0.022 0.000 1.908 43 A HA -0.119 4.202 4.320 0.001 0.000 0.218 43 A C 2.918 180.515 177.584 0.021 0.000 1.181 43 A CA 1.419 53.455 52.037 -0.001 0.000 0.627 43 A CB -0.926 18.199 19.000 0.208 0.000 0.818 43 A HN 0.453 nan 8.150 nan 0.000 0.445 44 L N -0.902 120.324 121.223 0.006 0.000 2.042 44 L HA -0.236 4.104 4.340 0.001 0.000 0.210 44 L C 3.120 179.985 176.870 -0.009 0.000 1.076 44 L CA 1.168 56.021 54.840 0.021 0.000 0.749 44 L CB -0.693 41.336 42.059 -0.050 0.000 0.893 44 L HN 0.471 nan 8.230 nan 0.000 0.432 45 A N 0.113 122.890 122.820 -0.072 0.000 1.877 45 A HA -0.161 4.159 4.320 0.001 0.000 0.216 45 A C 2.557 180.077 177.584 -0.107 0.000 1.186 45 A CA 1.764 53.752 52.037 -0.082 0.000 0.620 45 A CB -0.717 18.227 19.000 -0.094 0.000 0.822 45 A HN 0.399 nan 8.150 nan 0.000 0.443 46 A N -0.096 122.597 122.820 -0.212 0.000 1.902 46 A HA -0.099 4.221 4.320 0.001 0.000 0.217 46 A C 2.129 179.646 177.584 -0.112 0.000 1.181 46 A CA 1.587 53.507 52.037 -0.196 0.000 0.623 46 A CB -0.651 18.163 19.000 -0.310 0.000 0.818 46 A HN 0.500 nan 8.150 nan 0.000 0.443 47 I N -0.529 119.997 120.570 -0.074 0.000 2.179 47 I HA -0.282 3.889 4.170 0.001 0.000 0.242 47 I C 2.556 178.670 176.117 -0.006 0.000 1.088 47 I CA 1.935 63.179 61.300 -0.093 0.000 1.357 47 I CB -0.237 37.753 38.000 -0.016 0.000 1.051 47 I HN 0.365 nan 8.210 nan 0.000 0.409 48 K N 0.868 121.327 120.400 0.098 0.000 2.057 48 K HA -0.209 4.111 4.320 0.001 0.000 0.207 48 K C 1.938 178.580 176.600 0.069 0.000 1.049 48 K CA 1.650 58.046 56.287 0.181 0.000 0.931 48 K CB -0.019 32.545 32.500 0.107 0.000 0.714 48 K HN 0.265 nan 8.250 nan 0.000 0.440 49 N N 0.794 119.490 118.700 -0.007 0.000 2.106 49 N HA -0.172 4.568 4.740 0.001 0.000 0.188 49 N C 1.868 177.333 175.510 -0.076 0.000 1.029 49 N CA 1.224 54.254 53.050 -0.034 0.000 0.848 49 N CB -0.309 38.153 38.487 -0.042 0.000 1.007 49 N HN 0.181 nan 8.380 nan 0.000 0.423 50 R N 1.241 121.669 120.500 -0.121 0.000 2.090 50 R HA 0.117 4.458 4.340 0.001 0.000 0.228 50 R C 1.391 177.536 176.300 -0.258 0.000 1.110 50 R CA 1.517 57.520 56.100 -0.162 0.000 0.973 50 R CB 0.113 30.316 30.300 -0.162 0.000 0.869 50 R HN 0.113 nan 8.270 nan 0.000 0.440 51 K N -1.782 118.363 120.400 -0.425 0.000 2.399 51 K HA 0.172 4.492 4.320 0.001 0.000 0.196 51 K C -0.290 175.767 176.600 -0.905 0.000 1.103 51 K CA 0.184 55.988 56.287 -0.805 0.000 0.986 51 K CB 0.778 32.496 32.500 -1.303 0.000 0.952 51 K HN 0.085 nan 8.250 nan 0.000 0.541 52 F N 0.120 120.041 119.950 -0.047 0.000 2.810 52 F HA 0.292 4.819 4.527 0.000 0.000 0.353 52 F C 0.793 176.580 175.800 -0.022 0.000 1.227 52 F CA -0.505 57.479 58.000 -0.026 0.000 1.210 52 F CB 1.190 40.178 39.000 -0.020 0.000 1.039 52 F HN 0.088 nan 8.300 nan 0.000 0.509 53 G N 0.336 109.176 108.800 0.066 0.000 2.148 53 G HA2 -0.199 3.761 3.960 0.001 0.000 0.254 53 G HA3 -0.199 3.761 3.960 0.001 0.000 0.254 53 G C 0.751 175.675 174.900 0.040 0.000 0.981 53 G CA -0.101 45.026 45.100 0.044 0.000 0.670 53 G HN 0.829 nan 8.290 nan 0.000 0.528 54 G N -0.680 108.147 108.800 0.044 0.000 2.569 54 G HA2 0.431 4.392 3.960 0.001 0.000 0.249 54 G HA3 0.431 4.392 3.960 0.001 0.000 0.249 54 G C 0.349 175.254 174.900 0.009 0.000 1.216 54 G CA 0.236 45.354 45.100 0.030 0.000 0.845 54 G HN 0.587 nan 8.290 nan 0.000 0.568 55 N N 0.097 118.800 118.700 0.005 0.000 2.646 55 N HA 0.143 4.884 4.740 0.001 0.000 0.303 55 N C -0.360 175.146 175.510 -0.005 0.000 1.921 55 N CA -0.419 52.630 53.050 -0.002 0.000 0.872 55 N CB 1.032 39.519 38.487 -0.000 0.000 1.327 55 N HN 0.389 nan 8.380 nan 0.000 0.492 56 V N 0.101 120.010 119.914 -0.009 0.000 2.481 56 V HA 0.449 4.570 4.120 0.001 0.000 0.286 56 V C 0.437 176.522 176.094 -0.014 0.000 1.042 56 V CA -0.972 61.320 62.300 -0.015 0.000 0.928 56 V CB 1.479 33.290 31.823 -0.020 0.000 0.986 56 V HN 0.220 nan 8.190 nan 0.000 0.462 57 N N 3.436 122.127 118.700 -0.014 0.000 2.466 57 N HA 0.290 5.030 4.740 0.001 0.000 0.263 57 N C 1.028 176.539 175.510 0.003 0.000 1.178 57 N CA 0.500 53.546 53.050 -0.006 0.000 0.983 57 N CB 1.032 39.511 38.487 -0.014 0.000 1.331 57 N HN 0.956 nan 8.380 nan 0.000 0.500 58 A N 3.163 125.997 122.820 0.022 0.000 2.015 58 A HA -0.107 4.213 4.320 0.001 0.000 0.219 58 A C 1.818 179.505 177.584 0.171 0.000 1.163 58 A CA 1.149 53.222 52.037 0.061 0.000 0.646 58 A CB -0.106 18.896 19.000 0.003 0.000 0.806 58 A HN 0.594 nan 8.150 nan 0.000 0.448 59 E N -0.501 119.774 120.200 0.125 0.000 2.072 59 E HA -0.118 4.232 4.350 0.001 0.000 0.190 59 E C 2.130 178.749 176.600 0.033 0.000 0.982 59 E CA 1.192 57.640 56.400 0.080 0.000 0.803 59 E CB -0.234 29.488 29.700 0.037 0.000 0.755 59 E HN 0.483 nan 8.360 nan 0.000 0.453 60 R N 0.785 121.290 120.500 0.008 0.000 2.081 60 R HA -0.064 4.276 4.340 0.001 0.000 0.235 60 R C 1.888 178.154 176.300 -0.056 0.000 1.131 60 R CA 1.117 57.198 56.100 -0.031 0.000 0.960 60 R CB -0.594 29.677 30.300 -0.048 0.000 0.856 60 R HN 0.141 nan 8.270 nan 0.000 0.436 61 I N 0.662 121.205 120.570 -0.045 0.000 2.208 61 I HA -0.218 3.953 4.170 0.001 0.000 0.245 61 I C 2.237 178.331 176.117 -0.038 0.000 1.097 61 I CA 1.592 62.848 61.300 -0.073 0.000 1.363 61 I CB -1.559 36.414 38.000 -0.044 0.000 1.051 61 I HN 0.281 nan 8.210 nan 0.000 0.413 62 A N 0.953 123.788 122.820 0.024 0.000 1.873 62 A HA -0.255 4.065 4.320 0.001 0.000 0.218 62 A C 2.351 179.951 177.584 0.028 0.000 1.193 62 A CA 1.928 53.983 52.037 0.031 0.000 0.629 62 A CB -1.066 17.948 19.000 0.022 0.000 0.826 62 A HN 0.393 nan 8.150 nan 0.000 0.447 63 L N -0.223 121.022 121.223 0.036 0.000 2.046 63 L HA -0.106 4.234 4.340 0.001 0.000 0.208 63 L C 2.317 179.274 176.870 0.145 0.000 1.077 63 L CA 1.634 56.534 54.840 0.101 0.000 0.747 63 L CB -0.482 41.619 42.059 0.070 0.000 0.896 63 L HN 0.430 nan 8.230 nan 0.000 0.432 64 L N -0.468 120.761 121.223 0.009 0.000 2.046 64 L HA -0.104 4.236 4.340 0.001 0.000 0.208 64 L C 1.788 178.723 176.870 0.109 0.000 1.077 64 L CA 0.628 55.440 54.840 -0.047 0.000 0.747 64 L CB -1.091 40.673 42.059 -0.492 0.000 0.896 64 L HN 0.356 nan 8.230 nan 0.000 0.432 68 H N 0.576 119.792 119.070 0.243 0.000 2.387 68 H HA -0.103 4.453 4.556 0.000 0.000 0.299 68 H C 0.235 175.646 175.328 0.139 0.000 1.090 68 H CA 2.045 58.232 56.048 0.232 0.000 1.332 68 H CB 0.419 30.311 29.762 0.217 0.000 1.386 68 H HN 0.238 nan 8.280 nan 0.000 0.516 69 D N -0.113 120.276 120.400 -0.018 0.000 2.368 69 D HA 0.161 4.802 4.640 0.001 0.000 0.218 69 D C 1.701 177.997 176.300 -0.006 0.000 1.112 69 D CA 0.458 54.417 54.000 -0.068 0.000 0.834 69 D CB 0.389 41.198 40.800 0.014 0.000 0.953 69 D HN 0.404 nan 8.370 nan 0.000 0.505 70 A N 0.814 123.662 122.820 0.046 0.000 1.908 70 A HA -0.206 4.114 4.320 0.001 0.000 0.218 70 A C 2.268 179.871 177.584 0.032 0.000 1.181 70 A CA 2.010 54.081 52.037 0.057 0.000 0.627 70 A CB -0.611 18.503 19.000 0.191 0.000 0.818 70 A HN 0.313 nan 8.150 nan 0.000 0.445 71 S N 0.191 115.906 115.700 0.024 0.000 2.440 71 S HA -0.229 4.242 4.470 0.001 0.000 0.240 71 S C 1.396 175.992 174.600 -0.007 0.000 1.014 71 S CA 1.477 59.676 58.200 -0.001 0.000 0.980 71 S CB -0.631 62.551 63.200 -0.031 0.000 0.775 71 S HN 0.701 nan 8.310 nan 0.000 0.499 72 E N 1.131 121.329 120.200 -0.003 0.000 2.333 72 E HA -0.081 4.269 4.350 0.001 0.000 0.198 72 E C 2.129 178.738 176.600 0.017 0.000 1.007 72 E CA 1.109 57.514 56.400 0.008 0.000 0.845 72 E CB -0.540 29.164 29.700 0.006 0.000 0.766 72 E HN 0.744 nan 8.360 nan 0.000 0.507 73 V N -1.102 118.823 119.914 0.018 0.000 2.688 73 V HA -0.216 3.904 4.120 0.001 0.000 0.256 73 V C 1.831 177.958 176.094 0.055 0.000 1.084 73 V CA 1.456 63.777 62.300 0.036 0.000 1.103 73 V CB -0.588 31.262 31.823 0.046 0.000 0.688 73 V HN 0.217 nan 8.190 nan 0.000 0.480 74 L N 0.751 121.995 121.223 0.036 0.000 2.463 74 L HA 0.113 4.454 4.340 0.001 0.000 0.219 74 L C 2.520 179.403 176.870 0.022 0.000 1.088 74 L CA 1.226 56.085 54.840 0.031 0.000 0.849 74 L CB -0.333 41.724 42.059 -0.004 0.000 1.012 74 L HN 0.577 nan 8.230 nan 0.000 0.468 75 T N -3.831 110.735 114.554 0.021 0.000 2.969 75 T HA 0.440 4.791 4.350 0.001 0.000 0.250 75 T C 1.036 175.772 174.700 0.060 0.000 1.021 75 T CA 0.382 62.504 62.100 0.037 0.000 1.003 75 T CB 0.814 69.704 68.868 0.035 0.000 1.040 75 T HN 0.363 nan 8.240 nan 0.000 0.492 76 G N 1.306 110.132 108.800 0.043 0.000 2.760 76 G HA2 -0.118 3.843 3.960 0.001 0.000 0.246 76 G HA3 -0.118 3.843 3.960 0.001 0.000 0.246 76 G C -0.988 173.934 174.900 0.038 0.000 1.359 76 G CA -0.295 44.825 45.100 0.034 0.000 0.861 76 G HN 0.718 nan 8.290 nan 0.000 0.541 77 D N -0.264 120.138 120.400 0.003 0.000 2.280 77 D HA 0.488 5.128 4.640 0.001 0.000 0.243 77 D C 0.308 176.567 176.300 -0.069 0.000 1.129 77 D CA -0.659 53.318 54.000 -0.039 0.000 0.848 77 D CB 0.789 41.547 40.800 -0.069 0.000 1.107 77 D HN 0.509 nan 8.370 nan 0.000 0.471 78 L N 6.562 127.718 121.223 -0.112 0.000 2.276 78 L HA 0.528 4.868 4.340 0.001 0.000 0.286 78 L C -2.448 174.245 176.870 -0.295 0.000 1.024 78 L CA -1.801 52.870 54.840 -0.282 0.000 0.826 78 L CB 1.122 42.760 42.059 -0.702 0.000 1.211 78 L HN 0.435 nan 8.230 nan 0.000 0.422 79 P HA 0.197 nan 4.420 nan 0.000 0.271 79 P C -0.677 176.474 177.300 -0.249 0.000 1.216 79 P CA -0.068 62.875 63.100 -0.261 0.000 0.776 79 P CB 0.603 32.176 31.700 -0.212 0.000 0.881 80 T N 0.572 114.978 114.554 -0.246 0.000 2.749 80 T HA 0.604 4.955 4.350 0.001 0.000 0.287 80 T C -1.775 172.841 174.700 -0.140 0.000 0.970 80 T CA -1.310 60.680 62.100 -0.184 0.000 0.980 80 T CB 0.350 69.124 68.868 -0.157 0.000 0.924 80 T HN 0.269 nan 8.240 nan 0.000 0.456 93 Y N 1.598 121.890 120.300 -0.014 0.000 2.439 93 Y HA 0.150 4.701 4.550 0.001 0.000 0.292 93 Y C 2.738 178.624 175.900 -0.022 0.000 1.130 93 Y CA 2.779 60.867 58.100 -0.020 0.000 1.254 93 Y CB -0.103 38.340 38.460 -0.028 0.000 1.000 93 Y HN 0.401 nan 8.280 nan 0.000 0.554 94 K N 0.641 121.063 120.400 0.037 0.000 2.218 94 K HA -0.116 4.205 4.320 0.001 0.000 0.205 94 K C 2.107 178.645 176.600 -0.103 0.000 1.046 94 K CA 1.599 57.867 56.287 -0.033 0.000 0.933 94 K CB -1.545 30.975 32.500 0.033 0.000 0.728 94 K HN 0.610 nan 8.250 nan 0.000 0.454 95 A N 0.587 123.345 122.820 -0.104 0.000 1.970 95 A HA 0.135 4.455 4.320 0.001 0.000 0.216 95 A C 2.210 179.684 177.584 -0.184 0.000 1.170 95 A CA 1.156 53.130 52.037 -0.105 0.000 0.645 95 A CB -0.099 18.867 19.000 -0.056 0.000 0.816 95 A HN 0.398 nan 8.150 nan 0.000 0.447 96 I N 0.768 121.140 120.570 -0.331 0.000 2.127 96 I HA -0.260 3.910 4.170 0.001 0.000 0.241 96 I C 2.278 178.173 176.117 -0.370 0.000 1.075 96 I CA 1.648 62.703 61.300 -0.407 0.000 1.334 96 I CB -1.848 35.705 38.000 -0.745 0.000 1.040 96 I HN 0.453 nan 8.210 nan 0.000 0.405 97 E N 1.042 120.959 120.200 -0.472 0.000 2.038 97 E HA -0.253 4.097 4.350 0.001 0.000 0.195 97 E C 2.424 178.927 176.600 -0.163 0.000 1.000 97 E CA 2.153 58.377 56.400 -0.294 0.000 0.803 97 E CB -0.293 29.255 29.700 -0.254 0.000 0.750 97 E HN 0.602 nan 8.360 nan 0.000 0.448 98 K N 1.393 121.721 120.400 -0.120 0.000 2.063 98 K HA -0.160 4.160 4.320 0.001 0.000 0.208 98 K C 1.894 178.462 176.600 -0.053 0.000 1.048 98 K CA 1.647 57.905 56.287 -0.048 0.000 0.928 98 K CB -0.951 31.553 32.500 0.007 0.000 0.713 98 K HN 0.044 nan 8.250 nan 0.000 0.442 99 I N 0.780 121.304 120.570 -0.076 0.000 2.252 99 I HA -0.140 4.030 4.170 0.001 0.000 0.245 99 I C 2.918 178.998 176.117 -0.061 0.000 1.102 99 I CA 1.525 62.788 61.300 -0.063 0.000 1.385 99 I CB -1.233 36.725 38.000 -0.070 0.000 1.064 99 I HN 0.427 nan 8.210 nan 0.000 0.414 100 A N 0.387 123.160 122.820 -0.079 0.000 1.898 100 A HA -0.219 4.102 4.320 0.001 0.000 0.216 100 A C 2.266 179.824 177.584 -0.043 0.000 1.181 100 A CA 1.291 53.289 52.037 -0.066 0.000 0.620 100 A CB -0.604 18.346 19.000 -0.083 0.000 0.819 100 A HN 0.467 nan 8.150 nan 0.000 0.442 101 Q N -1.270 118.505 119.800 -0.042 0.000 2.084 101 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 101 Q C 2.700 178.697 176.000 -0.005 0.000 0.978 101 Q CA 2.212 58.007 55.803 -0.012 0.000 0.844 101 Q CB -0.442 28.283 28.738 -0.020 0.000 0.898 101 Q HN 0.842 nan 8.270 nan 0.000 0.426 102 Q N 1.624 121.414 119.800 -0.018 0.000 2.050 102 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 102 Q C 1.771 177.753 176.000 -0.029 0.000 0.980 102 Q CA 1.860 57.651 55.803 -0.020 0.000 0.840 102 Q CB -0.587 28.138 28.738 -0.022 0.000 0.898 102 Q HN 0.360 nan 8.270 nan 0.000 0.424 103 K N -0.365 120.013 120.400 -0.036 0.000 2.103 103 K HA -0.049 4.271 4.320 0.001 0.000 0.207 103 K C 2.111 178.680 176.600 -0.053 0.000 1.048 103 K CA 1.246 57.504 56.287 -0.049 0.000 0.930 103 K CB -0.165 32.302 32.500 -0.056 0.000 0.716 103 K HN 0.344 nan 8.250 nan 0.000 0.444 104 L N 0.591 121.800 121.223 -0.024 0.000 2.023 104 L HA -0.129 4.212 4.340 0.001 0.000 0.205 104 L C 2.005 178.907 176.870 0.053 0.000 1.073 104 L CA 1.405 56.265 54.840 0.033 0.000 0.745 104 L CB -0.333 41.772 42.059 0.077 0.000 0.900 104 L HN -0.112 nan 8.230 nan 0.000 0.435 105 V N -0.224 119.692 119.914 0.003 0.000 2.392 105 V HA -0.247 3.873 4.120 0.001 0.000 0.249 105 V C 1.044 177.068 176.094 -0.117 0.000 1.059 105 V CA 1.120 63.373 62.300 -0.078 0.000 1.051 105 V CB -0.900 30.899 31.823 -0.040 0.000 0.658 105 V HN 0.423 nan 8.190 nan 0.000 0.455 109 P HA 0.123 nan 4.420 nan 0.000 0.267 109 P C 0.830 178.088 177.300 -0.069 0.000 1.200 109 P CA 0.251 63.299 63.100 -0.086 0.000 0.772 109 P CB 0.823 32.498 31.700 -0.042 0.000 0.855 110 E N 2.488 122.657 120.200 -0.050 0.000 2.085 110 E HA -0.269 4.081 4.350 0.001 0.000 0.194 110 E C 1.445 178.032 176.600 -0.022 0.000 0.994 110 E CA 1.421 57.797 56.400 -0.039 0.000 0.801 110 E CB 0.016 29.698 29.700 -0.030 0.000 0.743 110 E HN 0.621 nan 8.360 nan 0.000 0.453 111 E N 0.036 120.230 120.200 -0.011 0.000 2.418 111 E HA -0.150 4.201 4.350 0.001 0.000 0.197 111 E C 1.628 178.239 176.600 0.019 0.000 1.026 111 E CA 0.647 57.048 56.400 0.003 0.000 0.862 111 E CB 0.027 29.732 29.700 0.007 0.000 0.799 111 E HN 0.381 nan 8.360 nan 0.000 0.518 112 L N -0.175 121.067 121.223 0.031 0.000 2.766 112 L HA 0.290 4.630 4.340 0.001 0.000 0.242 112 L C 2.404 179.352 176.870 0.130 0.000 1.136 112 L CA -0.283 54.614 54.840 0.096 0.000 0.933 112 L CB 0.113 42.264 42.059 0.154 0.000 1.241 112 L HN 0.019 nan 8.230 nan 0.000 0.522 113 R N 1.262 121.783 120.500 0.036 0.000 2.092 113 R HA -0.166 4.174 4.340 0.001 0.000 0.231 113 R C 1.865 178.178 176.300 0.022 0.000 1.119 113 R CA 1.905 58.010 56.100 0.009 0.000 0.970 113 R CB 0.011 30.284 30.300 -0.045 0.000 0.864 113 R HN 0.451 nan 8.270 nan 0.000 0.440 114 D N 0.243 120.643 120.400 0.001 0.000 2.310 114 D HA -0.166 4.474 4.640 0.001 0.000 0.212 114 D C 1.604 177.868 176.300 -0.059 0.000 0.965 114 D CA 0.695 54.683 54.000 -0.021 0.000 0.879 114 D CB -0.041 40.746 40.800 -0.022 0.000 0.921 114 D HN 0.245 nan 8.370 nan 0.000 0.510 115 I N -0.204 120.316 120.570 -0.084 0.000 2.286 115 I HA -0.118 4.052 4.170 0.001 0.000 0.245 115 I C 1.970 177.822 176.117 -0.442 0.000 1.104 115 I CA 0.784 61.911 61.300 -0.288 0.000 1.397 115 I CB -1.050 36.675 38.000 -0.459 0.000 1.072 115 I HN -0.076 nan 8.210 nan 0.000 0.417 116 F N 0.813 120.653 119.950 -0.182 0.000 2.582 116 F HA 0.257 4.784 4.527 0.000 0.000 0.290 116 F C 2.517 178.201 175.800 -0.194 0.000 1.115 116 F CA 0.633 58.472 58.000 -0.268 0.000 1.445 116 F CB -0.604 38.148 39.000 -0.412 0.000 1.126 116 F HN -0.081 nan 8.300 nan 0.000 0.574 117 A N 1.446 124.282 122.820 0.028 0.000 1.883 117 A HA -0.142 4.178 4.320 0.001 0.000 0.217 117 A C -0.389 177.222 177.584 0.045 0.000 1.186 117 A CA 1.768 53.819 52.037 0.023 0.000 0.624 117 A CB -2.079 16.926 19.000 0.008 0.000 0.822 117 A HN 0.190 nan 8.150 nan 0.000 0.444 118 P HA 0.047 nan 4.420 nan 0.000 0.245 118 P C 1.030 178.427 177.300 0.161 0.000 1.212 118 P CA 0.502 63.660 63.100 0.097 0.000 0.774 118 P CB 0.013 31.742 31.700 0.048 0.000 0.999 119 L N -1.442 119.827 121.223 0.077 0.000 2.253 119 L HA 0.109 4.449 4.340 0.001 0.000 0.205 119 L C 2.485 179.534 176.870 0.298 0.000 1.078 119 L CA 0.821 55.728 54.840 0.112 0.000 0.805 119 L CB -0.498 41.464 42.059 -0.162 0.000 0.963 119 L HN -0.147 nan 8.230 nan 0.000 0.459 120 I N -0.644 120.040 120.570 0.191 0.000 2.703 120 I HA -0.057 4.113 4.170 0.001 0.000 0.259 120 I C -0.067 176.120 176.117 0.116 0.000 1.151 120 I CA 0.547 61.970 61.300 0.205 0.000 1.470 120 I CB 0.131 38.227 38.000 0.160 0.000 1.112 120 I HN 0.110 nan 8.210 nan 0.000 0.437 121 D N 1.417 121.863 120.400 0.077 0.000 2.380 121 D HA 0.032 4.672 4.640 0.001 0.000 0.230 121 D C 0.921 177.102 176.300 -0.198 0.000 1.154 121 D CA 0.071 54.056 54.000 -0.026 0.000 0.859 121 D CB 1.183 42.004 40.800 0.034 0.000 1.045 121 D HN 0.150 nan 8.370 nan 0.000 0.495 122 E N 1.785 121.704 120.200 -0.469 0.000 2.265 122 E HA -0.215 4.136 4.350 0.001 0.000 0.196 122 E C 0.786 177.018 176.600 -0.612 0.000 0.996 122 E CA 0.804 56.621 56.400 -0.971 0.000 0.832 122 E CB 0.232 29.527 29.700 -0.675 0.000 0.756 122 E HN 0.454 nan 8.360 nan 0.000 0.491 123 H N -0.839 118.106 119.070 -0.209 0.000 2.524 123 H HA 0.026 4.583 4.556 0.001 0.000 0.282 123 H C 1.619 176.934 175.328 -0.023 0.000 1.016 123 H CA 1.066 57.060 56.048 -0.090 0.000 1.270 123 H CB 0.111 29.838 29.762 -0.057 0.000 1.394 123 H HN 0.234 nan 8.280 nan 0.000 0.568 124 A N 0.453 123.343 122.820 0.116 0.000 2.238 124 A HA -0.011 4.309 4.320 0.001 0.000 0.208 124 A C -0.053 177.697 177.584 0.277 0.000 1.177 124 A CA -0.063 52.074 52.037 0.167 0.000 0.804 124 A CB -0.352 18.742 19.000 0.158 0.000 0.823 124 A HN 0.060 nan 8.150 nan 0.000 0.482 125 Y N 1.122 121.446 120.300 0.042 0.000 2.309 125 Y HA 0.353 4.903 4.550 0.000 0.000 0.327 125 Y C 1.325 177.236 175.900 0.019 0.000 1.172 125 Y CA -1.343 56.769 58.100 0.020 0.000 1.280 125 Y CB 0.489 38.952 38.460 0.004 0.000 1.234 125 Y HN 0.272 nan 8.280 nan 0.000 0.512 126 S N 0.942 116.733 115.700 0.152 0.000 2.580 126 S HA 0.005 4.475 4.470 0.001 0.000 0.266 126 S C 0.734 175.388 174.600 0.091 0.000 1.354 126 S CA -0.489 57.764 58.200 0.088 0.000 1.008 126 S CB 0.734 63.959 63.200 0.041 0.000 0.898 126 S HN 0.586 nan 8.310 nan 0.000 0.555 127 D N 0.656 121.094 120.400 0.062 0.000 2.149 127 D HA -0.124 4.516 4.640 0.001 0.000 0.198 127 D C 1.762 178.084 176.300 0.037 0.000 0.990 127 D CA 1.670 55.700 54.000 0.051 0.000 0.839 127 D CB -0.297 40.524 40.800 0.035 0.000 0.948 127 D HN 0.876 nan 8.370 nan 0.000 0.460 128 E N 0.622 120.835 120.200 0.023 0.000 2.072 128 E HA -0.157 4.193 4.350 0.001 0.000 0.190 128 E C 1.727 178.325 176.600 -0.004 0.000 0.982 128 E CA 0.712 57.116 56.400 0.006 0.000 0.803 128 E CB 0.154 29.855 29.700 0.000 0.000 0.755 128 E HN 0.265 nan 8.360 nan 0.000 0.453 129 E N 0.640 120.835 120.200 -0.008 0.000 2.051 129 E HA -0.213 4.138 4.350 0.001 0.000 0.192 129 E C 2.118 178.711 176.600 -0.013 0.000 0.991 129 E CA 1.161 57.527 56.400 -0.057 0.000 0.799 129 E CB -0.038 29.592 29.700 -0.118 0.000 0.748 129 E HN 0.101 nan 8.360 nan 0.000 0.449 130 K N 0.583 121.048 120.400 0.108 0.000 2.097 130 K HA -0.144 4.177 4.320 0.001 0.000 0.205 130 K C 2.347 178.973 176.600 0.044 0.000 1.050 130 K CA 1.264 57.651 56.287 0.165 0.000 0.938 130 K CB -0.100 32.502 32.500 0.170 0.000 0.718 130 K HN -0.033 nan 8.250 nan 0.000 0.442 131 S N 0.910 116.623 115.700 0.022 0.000 2.353 131 S HA -0.146 4.324 4.470 0.001 0.000 0.222 131 S C 1.966 176.551 174.600 -0.025 0.000 1.035 131 S CA 1.346 59.544 58.200 -0.003 0.000 1.025 131 S CB -0.313 62.884 63.200 -0.004 0.000 0.902 131 S HN 0.356 nan 8.310 nan 0.000 0.440 132 L N 0.954 122.156 121.223 -0.035 0.000 2.042 132 L HA -0.077 4.263 4.340 0.001 0.000 0.210 132 L C 2.570 179.395 176.870 -0.075 0.000 1.076 132 L CA 1.141 55.948 54.840 -0.055 0.000 0.749 132 L CB -0.645 41.380 42.059 -0.057 0.000 0.893 132 L HN 0.240 nan 8.230 nan 0.000 0.432 133 V N -0.144 119.718 119.914 -0.087 0.000 2.343 133 V HA -0.276 3.844 4.120 0.001 0.000 0.247 133 V C 2.403 178.421 176.094 -0.127 0.000 1.051 133 V CA 1.775 63.994 62.300 -0.135 0.000 1.036 133 V CB -0.474 31.226 31.823 -0.205 0.000 0.654 133 V HN 0.422 nan 8.190 nan 0.000 0.451 134 K N -0.605 119.743 120.400 -0.085 0.000 2.228 134 K HA -0.105 4.216 4.320 0.001 0.000 0.202 134 K C 2.246 178.836 176.600 -0.016 0.000 1.051 134 K CA 0.850 57.119 56.287 -0.029 0.000 0.960 134 K CB -0.119 32.380 32.500 -0.003 0.000 0.743 134 K HN 0.532 nan 8.250 nan 0.000 0.458 135 Q N 0.338 120.114 119.800 -0.039 0.000 2.050 135 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 135 Q C 2.197 178.154 176.000 -0.072 0.000 0.980 135 Q CA 1.622 57.394 55.803 -0.053 0.000 0.840 135 Q CB -0.159 28.539 28.738 -0.068 0.000 0.898 135 Q HN 0.327 nan 8.270 nan 0.000 0.424 136 A N 0.896 123.662 122.820 -0.091 0.000 1.930 136 A HA -0.225 4.095 4.320 0.001 0.000 0.217 136 A C 1.639 179.197 177.584 -0.044 0.000 1.175 136 A CA 1.736 53.700 52.037 -0.122 0.000 0.627 136 A CB -0.577 18.348 19.000 -0.126 0.000 0.815 136 A HN 0.408 nan 8.150 nan 0.000 0.443 137 D N -0.269 120.139 120.400 0.013 0.000 2.097 137 D HA -0.058 4.582 4.640 0.001 0.000 0.195 137 D C 2.048 178.457 176.300 0.181 0.000 0.989 137 D CA 1.603 55.685 54.000 0.136 0.000 0.827 137 D CB -0.138 40.779 40.800 0.195 0.000 0.966 137 D HN 0.348 nan 8.370 nan 0.000 0.456 138 A N 0.056 122.942 122.820 0.110 0.000 1.933 138 A HA -0.095 4.225 4.320 0.001 0.000 0.218 138 A C 2.078 179.747 177.584 0.142 0.000 1.175 138 A CA 0.798 52.906 52.037 0.118 0.000 0.628 138 A CB -0.593 18.440 19.000 0.055 0.000 0.814 138 A HN 0.311 nan 8.150 nan 0.000 0.444 139 L N -0.405 120.861 121.223 0.072 0.000 2.056 139 L HA -0.162 4.178 4.340 0.001 0.000 0.207 139 L C 2.732 179.681 176.870 0.131 0.000 1.078 139 L CA 1.531 56.423 54.840 0.087 0.000 0.749 139 L CB -1.691 40.331 42.059 -0.063 0.000 0.901 139 L HN 0.513 nan 8.230 nan 0.000 0.433 140 C N -0.559 118.806 119.300 0.108 0.000 2.413 140 C HA -0.167 4.293 4.460 0.001 0.000 0.276 140 C C 3.009 178.162 174.990 0.271 0.000 1.236 140 C CA 0.665 59.779 59.018 0.160 0.000 1.735 140 C CB -1.140 26.702 27.740 0.170 0.000 2.031 140 C HN 0.619 nan 8.230 nan 0.000 0.474 141 A N -0.575 122.463 122.820 0.364 0.000 1.883 141 A HA -0.266 4.054 4.320 0.001 0.000 0.217 141 A C 2.020 179.836 177.584 0.386 0.000 1.186 141 A CA 2.107 54.431 52.037 0.479 0.000 0.624 141 A CB -1.059 18.213 19.000 0.453 0.000 0.822 141 A HN 0.685 nan 8.150 nan 0.000 0.444 142 Y N 0.586 120.984 120.300 0.163 0.000 2.145 142 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 142 Y C 1.961 177.858 175.900 -0.005 0.000 1.145 142 Y CA 1.792 59.944 58.100 0.085 0.000 1.148 142 Y CB -0.368 38.127 38.460 0.058 0.000 0.981 142 Y HN 0.214 nan 8.280 nan 0.000 0.507 143 L N 0.369 121.538 121.223 -0.089 0.000 2.127 143 L HA -0.239 4.102 4.340 0.001 0.000 0.211 143 L C 2.431 179.165 176.870 -0.227 0.000 1.089 143 L CA 1.864 56.517 54.840 -0.312 0.000 0.757 143 L CB -0.632 41.153 42.059 -0.458 0.000 0.899 143 L HN 0.167 nan 8.230 nan 0.000 0.434 144 K N 0.135 120.458 120.400 -0.128 0.000 2.097 144 K HA -0.130 4.191 4.320 0.001 0.000 0.205 144 K C 2.043 178.361 176.600 -0.471 0.000 1.050 144 K CA 1.668 57.817 56.287 -0.231 0.000 0.938 144 K CB -0.586 31.827 32.500 -0.145 0.000 0.718 144 K HN 0.234 nan 8.250 nan 0.000 0.442 145 C N 0.629 119.700 119.300 -0.382 0.000 2.432 145 C HA -0.023 4.438 4.460 0.001 0.000 0.277 145 C C 2.479 177.265 174.990 -0.340 0.000 1.249 145 C CA 0.742 59.552 59.018 -0.346 0.000 1.725 145 C CB -1.070 26.601 27.740 -0.115 0.000 2.028 145 C HN 0.501 nan 8.230 nan 0.000 0.477 146 L N 0.738 121.749 121.223 -0.354 0.000 2.042 146 L HA -0.206 4.134 4.340 0.001 0.000 0.210 146 L C 2.619 179.401 176.870 -0.147 0.000 1.076 146 L CA 1.752 56.447 54.840 -0.241 0.000 0.749 146 L CB -1.023 40.892 42.059 -0.241 0.000 0.893 146 L HN 0.486 nan 8.230 nan 0.000 0.432 147 E N -0.195 119.914 120.200 -0.152 0.000 2.110 147 E HA -0.201 4.149 4.350 0.001 0.000 0.193 147 E C 2.169 178.643 176.600 -0.210 0.000 0.988 147 E CA 0.906 57.242 56.400 -0.107 0.000 0.804 147 E CB -0.006 29.654 29.700 -0.066 0.000 0.745 147 E HN 0.437 nan 8.360 nan 0.000 0.458 148 E N 0.449 120.413 120.200 -0.393 0.000 2.107 148 E HA -0.125 4.226 4.350 0.001 0.000 0.191 148 E C 2.140 178.577 176.600 -0.272 0.000 0.982 148 E CA 0.510 56.614 56.400 -0.493 0.000 0.809 148 E CB -0.035 28.962 29.700 -1.172 0.000 0.756 148 E HN 0.142 nan 8.360 nan 0.000 0.459 149 L N 0.971 122.068 121.223 -0.210 0.000 2.017 149 L HA -0.114 4.226 4.340 0.001 0.000 0.208 149 L C 2.387 179.211 176.870 -0.077 0.000 1.073 149 L CA 1.809 56.590 54.840 -0.099 0.000 0.745 149 L CB -1.400 40.615 42.059 -0.075 0.000 0.894 149 L HN 0.025 nan 8.230 nan 0.000 0.432 150 A N -0.911 121.863 122.820 -0.076 0.000 2.019 150 A HA -0.033 4.287 4.320 0.001 0.000 0.219 150 A C 2.069 179.612 177.584 -0.068 0.000 1.164 150 A CA 1.443 53.446 52.037 -0.057 0.000 0.644 150 A CB -0.673 18.315 19.000 -0.019 0.000 0.805 150 A HN 0.355 nan 8.150 nan 0.000 0.449 151 A N -1.381 121.391 122.820 -0.080 0.000 2.462 151 A HA 0.460 4.780 4.320 0.001 0.000 0.261 151 A C 1.462 179.010 177.584 -0.059 0.000 1.323 151 A CA 0.798 52.792 52.037 -0.071 0.000 0.913 151 A CB -1.182 17.768 19.000 -0.082 0.000 1.028 151 A HN 1.826 nan 8.150 nan 0.000 0.511 152 G N 0.102 108.871 108.800 -0.052 0.000 2.198 152 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 152 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 152 G C -0.098 174.789 174.900 -0.022 0.000 1.042 152 G CA 0.297 45.377 45.100 -0.033 0.000 0.791 152 G HN 0.660 nan 8.290 nan 0.000 0.502 153 N N 0.418 119.100 118.700 -0.030 0.000 2.546 153 N HA 0.309 5.049 4.740 0.001 0.000 0.238 153 N C 1.049 176.591 175.510 0.053 0.000 0.984 153 N CA -0.766 52.290 53.050 0.010 0.000 0.935 153 N CB 0.326 38.808 38.487 -0.009 0.000 1.122 153 N HN 0.115 nan 8.380 nan 0.000 0.510 154 N N 2.102 120.835 118.700 0.055 0.000 2.467 154 N HA -0.029 4.711 4.740 0.001 0.000 0.184 154 N C 0.522 176.077 175.510 0.075 0.000 1.106 154 N CA 0.321 53.405 53.050 0.056 0.000 0.892 154 N CB 0.398 38.903 38.487 0.031 0.000 0.969 154 N HN 0.680 nan 8.380 nan 0.000 0.454 155 E N -0.168 120.093 120.200 0.102 0.000 2.209 155 E HA -0.127 4.223 4.350 0.001 0.000 0.196 155 E C 0.386 176.958 176.600 -0.048 0.000 0.993 155 E CA 0.765 57.188 56.400 0.039 0.000 0.819 155 E CB -0.125 29.596 29.700 0.034 0.000 0.745 155 E HN 0.330 nan 8.360 nan 0.000 0.477 156 F N 0.291 120.188 119.950 -0.089 0.000 2.731 156 F HA 0.007 4.534 4.527 0.000 0.000 0.304 156 F C 1.659 177.416 175.800 -0.072 0.000 1.133 156 F CA -0.071 57.850 58.000 -0.131 0.000 1.380 156 F CB 0.136 38.982 39.000 -0.257 0.000 1.079 156 F HN 0.007 nan 8.300 nan 0.000 0.550 157 L N 0.561 121.834 121.223 0.082 0.000 1.994 157 L HA -0.203 4.137 4.340 0.001 0.000 0.208 157 L C 2.628 179.533 176.870 0.058 0.000 1.071 157 L CA 1.837 56.714 54.840 0.062 0.000 0.745 157 L CB -1.402 40.682 42.059 0.042 0.000 0.892 157 L HN 0.266 nan 8.230 nan 0.000 0.431 158 L N -1.934 119.310 121.223 0.034 0.000 2.013 158 L HA -0.175 4.165 4.340 0.001 0.000 0.212 158 L C 2.487 179.398 176.870 0.069 0.000 1.073 158 L CA 1.948 56.810 54.840 0.037 0.000 0.753 158 L CB -1.238 40.827 42.059 0.010 0.000 0.890 158 L HN 0.135 nan 8.230 nan 0.000 0.432 159 A N 0.377 123.242 122.820 0.076 0.000 1.930 159 A HA -0.190 4.130 4.320 0.001 0.000 0.217 159 A C 2.494 180.204 177.584 0.209 0.000 1.175 159 A CA 1.800 53.938 52.037 0.169 0.000 0.627 159 A CB -0.548 18.577 19.000 0.209 0.000 0.815 159 A HN 0.542 nan 8.150 nan 0.000 0.443 160 K N -0.780 119.724 120.400 0.173 0.000 2.057 160 K HA -0.130 4.191 4.320 0.001 0.000 0.207 160 K C 1.992 178.728 176.600 0.227 0.000 1.049 160 K CA 1.811 58.228 56.287 0.215 0.000 0.931 160 K CB -0.296 32.285 32.500 0.135 0.000 0.714 160 K HN 0.442 nan 8.250 nan 0.000 0.440 161 T N 1.304 115.947 114.554 0.148 0.000 2.746 161 T HA -0.151 4.199 4.350 0.001 0.000 0.267 161 T C 1.769 176.529 174.700 0.100 0.000 1.039 161 T CA 1.780 63.948 62.100 0.114 0.000 1.142 161 T CB -0.180 68.734 68.868 0.077 0.000 0.866 161 T HN 0.481 nan 8.240 nan 0.000 0.444 162 R N 1.102 121.663 120.500 0.102 0.000 2.115 162 R HA 0.157 4.498 4.340 0.001 0.000 0.226 162 R C 2.314 178.671 176.300 0.095 0.000 1.100 162 R CA 0.868 57.017 56.100 0.082 0.000 0.980 162 R CB -0.849 29.492 30.300 0.069 0.000 0.875 162 R HN 0.287 nan 8.270 nan 0.000 0.445 163 L N 1.251 122.568 121.223 0.157 0.000 2.127 163 L HA -0.160 4.180 4.340 0.001 0.000 0.211 163 L C 2.284 179.188 176.870 0.056 0.000 1.089 163 L CA 1.636 56.576 54.840 0.167 0.000 0.757 163 L CB -0.346 41.908 42.059 0.324 0.000 0.899 163 L HN 0.370 nan 8.230 nan 0.000 0.434 164 E N -0.347 119.882 120.200 0.049 0.000 2.106 164 E HA -0.178 4.172 4.350 0.001 0.000 0.192 164 E C 2.294 178.868 176.600 -0.043 0.000 0.984 164 E CA 0.956 57.320 56.400 -0.060 0.000 0.806 164 E CB -0.085 29.620 29.700 0.009 0.000 0.750 164 E HN 0.507 nan 8.360 nan 0.000 0.458 165 A N 0.866 123.686 122.820 0.001 0.000 1.902 165 A HA -0.178 4.142 4.320 0.001 0.000 0.217 165 A C 2.361 179.940 177.584 -0.009 0.000 1.181 165 A CA 1.869 53.905 52.037 -0.001 0.000 0.623 165 A CB -0.886 18.122 19.000 0.013 0.000 0.818 165 A HN 0.184 nan 8.150 nan 0.000 0.443 166 T N 0.628 115.182 114.554 0.001 0.000 2.720 166 T HA -0.121 4.229 4.350 0.001 0.000 0.268 166 T C 1.819 176.505 174.700 -0.024 0.000 1.037 166 T CA 1.490 63.590 62.100 0.000 0.000 1.144 166 T CB -0.411 68.471 68.868 0.023 0.000 0.864 166 T HN 0.355 nan 8.240 nan 0.000 0.444 167 L N 0.691 121.880 121.223 -0.057 0.000 2.046 167 L HA -0.100 4.241 4.340 0.001 0.000 0.208 167 L C 2.974 179.802 176.870 -0.071 0.000 1.077 167 L CA 1.169 55.954 54.840 -0.091 0.000 0.747 167 L CB -0.497 41.442 42.059 -0.201 0.000 0.896 167 L HN 0.174 nan 8.230 nan 0.000 0.432 168 E N 0.246 120.408 120.200 -0.064 0.000 2.058 168 E HA -0.226 4.124 4.350 0.001 0.000 0.194 168 E C 2.289 178.870 176.600 -0.031 0.000 0.997 168 E CA 1.440 57.813 56.400 -0.044 0.000 0.801 168 E CB -0.328 29.352 29.700 -0.034 0.000 0.746 168 E HN 0.461 nan 8.360 nan 0.000 0.450 169 A N 1.342 124.148 122.820 -0.023 0.000 1.948 169 A HA -0.191 4.130 4.320 0.001 0.000 0.220 169 A C 1.985 179.559 177.584 -0.018 0.000 1.177 169 A CA 1.554 53.581 52.037 -0.016 0.000 0.636 169 A CB -0.398 18.598 19.000 -0.008 0.000 0.815 169 A HN 0.114 nan 8.150 nan 0.000 0.449 170 R N -1.069 119.417 120.500 -0.023 0.000 2.388 170 R HA 0.152 4.492 4.340 0.001 0.000 0.247 170 R C 0.510 176.790 176.300 -0.034 0.000 0.931 170 R CA -0.368 55.717 56.100 -0.024 0.000 1.082 170 R CB -0.018 30.269 30.300 -0.021 0.000 1.135 170 R HN 0.467 nan 8.270 nan 0.000 0.525 171 R N 2.119 122.596 120.500 -0.037 0.000 2.505 171 R HA -0.093 4.247 4.340 0.001 0.000 0.274 171 R C -0.506 175.763 176.300 -0.052 0.000 0.955 171 R CA 0.963 57.037 56.100 -0.043 0.000 1.109 171 R CB 0.322 30.599 30.300 -0.040 0.000 0.890 171 R HN 0.197 nan 8.270 nan 0.000 0.415 172 S N 1.577 117.239 115.700 -0.064 0.000 2.596 172 S HA 0.134 4.604 4.470 0.001 0.000 0.270 172 S C 0.355 174.860 174.600 -0.159 0.000 1.155 172 S CA -1.050 57.090 58.200 -0.100 0.000 0.827 172 S CB 1.797 64.947 63.200 -0.083 0.000 1.130 172 S HN 0.724 nan 8.310 nan 0.000 0.467 173 Q N 0.639 120.256 119.800 -0.305 0.000 2.124 173 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 173 Q C 0.959 176.680 176.000 -0.466 0.000 0.977 173 Q CA 1.538 56.985 55.803 -0.593 0.000 0.850 173 Q CB -0.292 27.690 28.738 -1.259 0.000 0.901 173 Q HN 0.837 nan 8.270 nan 0.000 0.429 177 Y N 1.683 122.062 120.300 0.130 0.000 2.145 177 Y HA 0.041 4.592 4.550 0.001 0.000 0.286 177 Y C 0.975 176.970 175.900 0.158 0.000 1.145 177 Y CA 1.133 59.334 58.100 0.169 0.000 1.148 177 Y CB -0.127 38.515 38.460 0.303 0.000 0.981 177 Y HN -0.026 nan 8.280 nan 0.000 0.507 181 I N 0.379 120.664 120.570 -0.475 0.000 2.628 181 I HA 0.158 4.329 4.170 0.001 0.000 0.255 181 I C 1.330 177.069 176.117 -0.629 0.000 1.119 181 I CA 0.924 61.814 61.300 -0.683 0.000 1.448 181 I CB -0.572 36.747 38.000 -1.135 0.000 1.133 181 I HN 0.034 nan 8.210 nan 0.000 0.438 182 F N -0.122 119.629 119.950 -0.332 0.000 2.694 182 F HA 0.174 4.701 4.527 0.001 0.000 0.292 182 F C 2.265 178.069 175.800 0.008 0.000 1.121 182 F CA 0.339 58.163 58.000 -0.293 0.000 1.352 182 F CB -0.626 37.937 39.000 -0.730 0.000 1.107 182 F HN -0.283 nan 8.300 nan 0.000 0.597 183 V N 0.931 120.963 119.914 0.198 0.000 2.649 183 V HA -0.067 4.054 4.120 0.001 0.000 0.248 183 V C -0.559 175.706 176.094 0.285 0.000 1.054 183 V CA 1.263 63.764 62.300 0.335 0.000 1.073 183 V CB -1.400 30.584 31.823 0.268 0.000 0.699 183 V HN 0.106 nan 8.190 nan 0.000 0.463 184 P HA -0.115 nan 4.420 nan 0.000 0.218 184 P C 1.841 179.123 177.300 -0.031 0.000 1.146 184 P CA 1.446 64.582 63.100 0.060 0.000 0.813 184 P CB -0.062 31.641 31.700 0.004 0.000 0.778 185 S N -1.532 114.127 115.700 -0.069 0.000 2.442 185 S HA -0.076 4.395 4.470 0.001 0.000 0.236 185 S C 1.113 175.374 174.600 -0.566 0.000 1.007 185 S CA 0.948 58.949 58.200 -0.333 0.000 0.965 185 S CB -0.927 62.095 63.200 -0.297 0.000 0.773 185 S HN 0.169 nan 8.310 nan 0.000 0.504 186 F N 0.588 120.393 119.950 -0.241 0.000 2.811 186 F HA 0.275 4.802 4.527 0.000 0.000 0.301 186 F C 0.763 176.534 175.800 -0.047 0.000 1.151 186 F CA -0.075 57.844 58.000 -0.136 0.000 1.412 186 F CB -0.729 38.252 39.000 -0.032 0.000 1.113 186 F HN 0.180 nan 8.300 nan 0.000 0.579 187 H N 0.000 119.160 119.070 0.150 0.000 2.539 187 H HA 0.000 4.556 4.556 0.001 0.000 0.296 187 H CA 0.000 56.090 56.048 0.069 0.000 1.023 187 H CB 0.000 29.780 29.762 0.030 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496