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 3hx2_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPEA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 S N 1.909 117.612 115.700 0.005 0.000 2.559 3 S HA 0.027 4.496 4.470 -0.001 0.000 0.282 3 S C 1.686 176.282 174.600 -0.008 0.000 1.336 3 S CA 0.630 58.827 58.200 -0.004 0.000 1.037 3 S CB 0.416 63.609 63.200 -0.011 0.000 0.853 3 S HN 0.919 nan 8.310 nan 0.000 0.523 4 Q N 2.975 122.768 119.800 -0.012 0.000 2.364 4 Q HA -0.098 4.241 4.340 -0.001 0.000 0.209 4 Q C 1.690 177.679 176.000 -0.019 0.000 0.977 4 Q CA 1.789 57.585 55.803 -0.013 0.000 0.885 4 Q CB -0.651 28.079 28.738 -0.013 0.000 0.941 4 Q HN 0.929 nan 8.270 nan 0.000 0.464 5 I N -2.320 118.233 120.570 -0.027 0.000 3.265 5 I HA 0.169 4.338 4.170 -0.001 0.000 0.282 5 I C 1.112 177.202 176.117 -0.045 0.000 1.207 5 I CA -0.628 60.647 61.300 -0.042 0.000 1.449 5 I CB -0.008 37.957 38.000 -0.059 0.000 1.121 5 I HN -0.091 nan 8.210 nan 0.000 0.442 6 R N 2.888 123.370 120.500 -0.029 0.000 2.523 6 R HA -0.020 4.320 4.340 -0.001 0.000 0.281 6 R C -0.344 175.957 176.300 0.002 0.000 0.969 6 R CA 0.881 56.978 56.100 -0.005 0.000 1.093 6 R CB 0.179 30.499 30.300 0.034 0.000 0.917 6 R HN 0.572 nan 8.270 nan 0.000 0.408 7 Q N 3.571 123.378 119.800 0.011 0.000 2.364 7 Q HA 0.051 4.391 4.340 -0.001 0.000 0.251 7 Q C -0.995 175.027 176.000 0.037 0.000 0.927 7 Q CA -0.465 55.345 55.803 0.012 0.000 0.924 7 Q CB 1.049 29.777 28.738 -0.015 0.000 1.419 7 Q HN 0.807 nan 8.270 nan 0.000 0.427 8 N N 2.085 120.813 118.700 0.047 0.000 2.741 8 N HA -0.264 4.476 4.740 -0.001 0.000 0.251 8 N C -1.965 173.616 175.510 0.118 0.000 1.112 8 N CA 1.130 54.215 53.050 0.058 0.000 0.750 8 N CB -1.007 37.507 38.487 0.045 0.000 1.119 8 N HN 0.585 nan 8.380 nan 0.000 0.561 9 Y N 1.393 121.670 120.300 -0.038 0.000 2.593 9 Y HA 0.456 5.005 4.550 -0.001 0.000 0.331 9 Y C 0.129 176.008 175.900 -0.036 0.000 0.986 9 Y CA -0.854 57.221 58.100 -0.042 0.000 1.262 9 Y CB 0.025 38.450 38.460 -0.058 0.000 1.098 9 Y HN 0.227 nan 8.280 nan 0.000 0.506 10 S N 1.322 116.854 115.700 -0.280 0.000 2.562 10 S HA 0.016 4.486 4.470 -0.001 0.000 0.281 10 S C 1.353 175.730 174.600 -0.372 0.000 1.333 10 S CA 0.021 58.069 58.200 -0.254 0.000 1.052 10 S CB 1.028 64.126 63.200 -0.169 0.000 0.884 10 S HN 0.766 nan 8.310 nan 0.000 0.506 11 T N -1.003 113.419 114.554 -0.220 0.000 2.977 11 T HA -0.118 4.232 4.350 -0.001 0.000 0.271 11 T C 0.734 175.326 174.700 -0.180 0.000 1.105 11 T CA 1.367 63.355 62.100 -0.187 0.000 1.116 11 T CB -0.513 68.293 68.868 -0.103 0.000 0.878 11 T HN 0.597 nan 8.240 nan 0.000 0.509 12 D N 1.046 121.343 120.400 -0.172 0.000 2.103 12 D HA 0.021 4.660 4.640 -0.001 0.000 0.199 12 D C 2.286 178.490 176.300 -0.160 0.000 0.978 12 D CA 0.577 54.498 54.000 -0.131 0.000 0.829 12 D CB -0.400 40.340 40.800 -0.099 0.000 0.981 12 D HN 0.282 nan 8.370 nan 0.000 0.464 13 V N 0.937 120.703 119.914 -0.246 0.000 2.295 13 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 13 V C 2.384 178.321 176.094 -0.262 0.000 1.049 13 V CA 1.790 63.934 62.300 -0.259 0.000 1.024 13 V CB -0.500 31.102 31.823 -0.369 0.000 0.648 13 V HN 0.264 nan 8.190 nan 0.000 0.447 14 E N 0.335 120.277 120.200 -0.430 0.000 2.097 14 E HA -0.279 4.070 4.350 -0.001 0.000 0.196 14 E C 2.163 178.712 176.600 -0.085 0.000 1.000 14 E CA 1.660 57.941 56.400 -0.200 0.000 0.804 14 E CB -0.182 29.411 29.700 -0.178 0.000 0.740 14 E HN 0.583 nan 8.360 nan 0.000 0.454 15 A N 0.884 123.642 122.820 -0.103 0.000 1.929 15 A HA 0.067 4.387 4.320 -0.001 0.000 0.216 15 A C 2.347 179.900 177.584 -0.050 0.000 1.176 15 A CA 1.374 53.370 52.037 -0.069 0.000 0.628 15 A CB -0.523 18.438 19.000 -0.066 0.000 0.816 15 A HN 0.395 nan 8.150 nan 0.000 0.444 16 A N -0.460 122.329 122.820 -0.051 0.000 1.969 16 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 16 A C 2.195 179.775 177.584 -0.007 0.000 1.169 16 A CA 1.665 53.687 52.037 -0.025 0.000 0.635 16 A CB -0.778 18.207 19.000 -0.026 0.000 0.810 16 A HN 0.323 nan 8.150 nan 0.000 0.445 17 V N 0.959 120.868 119.914 -0.008 0.000 2.261 17 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 17 V C 2.276 178.370 176.094 0.000 0.000 1.047 17 V CA 2.170 64.476 62.300 0.011 0.000 1.015 17 V CB -0.921 30.927 31.823 0.040 0.000 0.642 17 V HN 0.548 nan 8.190 nan 0.000 0.446 18 N N -0.132 118.548 118.700 -0.033 0.000 2.205 18 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 18 N C 2.101 177.590 175.510 -0.034 0.000 1.015 18 N CA 1.701 54.705 53.050 -0.076 0.000 0.862 18 N CB -0.449 37.966 38.487 -0.121 0.000 0.986 18 N HN 0.433 nan 8.380 nan 0.000 0.429 19 S N 0.337 116.029 115.700 -0.012 0.000 2.368 19 S HA -0.020 4.449 4.470 -0.001 0.000 0.224 19 S C 1.771 176.399 174.600 0.046 0.000 1.029 19 S CA 0.465 58.670 58.200 0.009 0.000 0.988 19 S CB -0.188 63.013 63.200 0.003 0.000 0.838 19 S HN 0.192 nan 8.310 nan 0.000 0.462 20 L N 1.578 122.839 121.223 0.064 0.000 2.156 20 L HA 0.108 4.447 4.340 -0.001 0.000 0.208 20 L C 2.219 179.226 176.870 0.229 0.000 1.095 20 L CA 1.332 56.253 54.840 0.135 0.000 0.770 20 L CB -0.682 41.447 42.059 0.117 0.000 0.914 20 L HN 0.181 nan 8.230 nan 0.000 0.439 21 V N 0.175 120.181 119.914 0.154 0.000 2.332 21 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 21 V C 2.460 178.655 176.094 0.167 0.000 1.055 21 V CA 2.108 64.518 62.300 0.182 0.000 1.038 21 V CB -0.911 30.962 31.823 0.083 0.000 0.651 21 V HN 0.637 nan 8.190 nan 0.000 0.450 22 N N -0.162 118.602 118.700 0.107 0.000 2.331 22 N HA -0.134 4.605 4.740 -0.001 0.000 0.180 22 N C 1.829 177.405 175.510 0.109 0.000 1.019 22 N CA 0.948 54.050 53.050 0.088 0.000 0.881 22 N CB 0.051 38.575 38.487 0.062 0.000 0.972 22 N HN 0.362 nan 8.380 nan 0.000 0.435 23 L N 0.518 121.816 121.223 0.125 0.000 2.093 23 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 23 L C 1.568 178.486 176.870 0.080 0.000 1.085 23 L CA 1.470 56.356 54.840 0.076 0.000 0.755 23 L CB -0.883 41.200 42.059 0.041 0.000 0.904 23 L HN 0.152 nan 8.230 nan 0.000 0.435 24 Y N -1.269 119.126 120.300 0.158 0.000 2.243 24 Y HA -0.123 4.426 4.550 -0.001 0.000 0.293 24 Y C 2.351 178.446 175.900 0.325 0.000 1.124 24 Y CA 1.265 59.525 58.100 0.266 0.000 1.159 24 Y CB -0.170 38.514 38.460 0.374 0.000 1.008 24 Y HN 0.062 nan 8.280 nan 0.000 0.527 25 L N -0.253 121.184 121.223 0.357 0.000 2.079 25 L HA -0.284 4.056 4.340 -0.001 0.000 0.210 25 L C 2.516 179.512 176.870 0.210 0.000 1.081 25 L CA 1.764 56.697 54.840 0.154 0.000 0.752 25 L CB -0.460 41.532 42.059 -0.111 0.000 0.896 25 L HN 0.243 nan 8.230 nan 0.000 0.433 26 Q N -0.056 119.846 119.800 0.170 0.000 2.046 26 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 26 Q C 2.204 178.268 176.000 0.106 0.000 0.975 26 Q CA 1.970 57.859 55.803 0.144 0.000 0.836 26 Q CB -0.188 28.596 28.738 0.076 0.000 0.896 26 Q HN 0.419 nan 8.270 nan 0.000 0.428 27 A N -0.059 122.799 122.820 0.063 0.000 1.877 27 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 27 A C 2.329 179.940 177.584 0.046 0.000 1.186 27 A CA 1.864 53.870 52.037 -0.051 0.000 0.620 27 A CB -1.362 17.599 19.000 -0.065 0.000 0.822 27 A HN 0.502 nan 8.150 nan 0.000 0.443 28 S N -1.855 114.008 115.700 0.272 0.000 2.374 28 S HA -0.227 4.242 4.470 -0.001 0.000 0.227 28 S C 1.972 176.774 174.600 0.336 0.000 1.037 28 S CA 1.851 60.266 58.200 0.358 0.000 1.024 28 S CB -0.560 62.911 63.200 0.452 0.000 0.861 28 S HN 0.602 nan 8.310 nan 0.000 0.456 29 Y N 2.518 122.899 120.300 0.134 0.000 2.181 29 Y HA -0.056 4.493 4.550 -0.001 0.000 0.288 29 Y C 2.621 178.562 175.900 0.069 0.000 1.146 29 Y CA 1.862 60.024 58.100 0.103 0.000 1.164 29 Y CB -1.298 37.207 38.460 0.076 0.000 0.982 29 Y HN 0.321 nan 8.280 nan 0.000 0.515 30 T N -0.154 114.410 114.554 0.017 0.000 2.684 30 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 30 T C 1.654 176.205 174.700 -0.249 0.000 1.036 30 T CA 1.874 63.862 62.100 -0.185 0.000 1.148 30 T CB -0.697 67.968 68.868 -0.338 0.000 0.863 30 T HN 0.291 nan 8.240 nan 0.000 0.436 31 Y N 0.838 121.084 120.300 -0.089 0.000 2.274 31 Y HA 0.058 4.607 4.550 -0.001 0.000 0.290 31 Y C 2.127 178.019 175.900 -0.013 0.000 1.145 31 Y CA -0.249 57.772 58.100 -0.133 0.000 1.203 31 Y CB -0.791 37.643 38.460 -0.042 0.000 0.984 31 Y HN 0.112 nan 8.280 nan 0.000 0.533 32 L N -1.005 120.380 121.223 0.269 0.000 2.056 32 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 32 L C 2.564 179.662 176.870 0.381 0.000 1.078 32 L CA 2.021 57.072 54.840 0.352 0.000 0.749 32 L CB -1.117 41.193 42.059 0.418 0.000 0.901 32 L HN 0.131 nan 8.230 nan 0.000 0.433 33 S N -1.123 114.735 115.700 0.264 0.000 2.382 33 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 33 S C 2.048 176.840 174.600 0.320 0.000 1.027 33 S CA 1.352 59.737 58.200 0.309 0.000 0.991 33 S CB -0.347 63.026 63.200 0.288 0.000 0.823 33 S HN 0.471 nan 8.310 nan 0.000 0.469 34 L N 0.722 121.934 121.223 -0.018 0.000 1.994 34 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 34 L C 2.827 179.829 176.870 0.220 0.000 1.071 34 L CA 1.402 56.063 54.840 -0.299 0.000 0.745 34 L CB -1.144 40.354 42.059 -0.934 0.000 0.892 34 L HN 0.486 nan 8.230 nan 0.000 0.431 35 G N -0.507 108.442 108.800 0.248 0.000 2.476 35 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 35 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 35 G C 1.356 176.317 174.900 0.102 0.000 1.164 35 G CA 0.736 45.972 45.100 0.227 0.000 0.768 35 G HN 0.262 nan 8.290 nan 0.000 0.560 36 F N -0.839 119.249 119.950 0.229 0.000 2.502 36 F HA 0.103 4.630 4.527 -0.001 0.000 0.298 36 F C 2.177 178.083 175.800 0.178 0.000 1.111 36 F CA 0.558 58.667 58.000 0.183 0.000 1.445 36 F CB -0.117 38.976 39.000 0.155 0.000 1.081 36 F HN 0.227 nan 8.300 nan 0.000 0.558 37 Y N -0.400 120.029 120.300 0.216 0.000 2.184 37 Y HA -0.179 4.370 4.550 -0.001 0.000 0.290 37 Y C 1.723 177.592 175.900 -0.051 0.000 1.129 37 Y CA 1.355 59.488 58.100 0.056 0.000 1.144 37 Y CB -0.817 37.651 38.460 0.013 0.000 0.995 37 Y HN -0.021 nan 8.280 nan 0.000 0.513 38 F N 0.384 120.362 119.950 0.047 0.000 2.699 38 F HA -0.007 4.520 4.527 -0.001 0.000 0.298 38 F C 1.898 177.667 175.800 -0.052 0.000 1.154 38 F CA 1.374 59.343 58.000 -0.053 0.000 1.457 38 F CB -0.454 38.633 39.000 0.145 0.000 1.106 38 F HN 0.179 nan 8.300 nan 0.000 0.585 39 D N -0.275 120.187 120.400 0.104 0.000 2.289 39 D HA -0.014 4.625 4.640 -0.001 0.000 0.207 39 D C 0.830 177.161 176.300 0.051 0.000 0.966 39 D CA 0.146 54.192 54.000 0.077 0.000 0.868 39 D CB 0.198 41.040 40.800 0.071 0.000 0.943 39 D HN 0.014 nan 8.370 nan 0.000 0.514 40 R N 1.219 121.716 120.500 -0.005 0.000 2.619 40 R HA -0.031 4.309 4.340 -0.001 0.000 0.268 40 R C 1.290 177.576 176.300 -0.024 0.000 0.990 40 R CA 0.737 56.821 56.100 -0.026 0.000 1.092 40 R CB 0.338 30.566 30.300 -0.120 0.000 0.935 40 R HN 0.357 nan 8.270 nan 0.000 0.415 41 D N 2.190 122.590 120.400 0.000 0.000 2.218 41 D HA -0.191 4.448 4.640 -0.001 0.000 0.204 41 D C 0.608 176.904 176.300 -0.006 0.000 0.976 41 D CA 1.328 55.331 54.000 0.006 0.000 0.853 41 D CB -0.108 40.701 40.800 0.015 0.000 0.939 41 D HN 0.642 nan 8.370 nan 0.000 0.481 42 D N 0.517 120.903 120.400 -0.023 0.000 2.340 42 D HA -0.040 4.599 4.640 -0.001 0.000 0.220 42 D C 1.813 178.089 176.300 -0.040 0.000 1.039 42 D CA -0.000 53.987 54.000 -0.021 0.000 0.866 42 D CB 0.226 41.018 40.800 -0.013 0.000 0.913 42 D HN 0.273 nan 8.370 nan 0.000 0.523 43 V N 0.434 120.301 119.914 -0.078 0.000 2.870 43 V HA 0.360 4.479 4.120 -0.001 0.000 0.232 43 V C 1.090 177.197 176.094 0.023 0.000 1.161 43 V CA 0.414 62.666 62.300 -0.080 0.000 1.204 43 V CB -0.823 30.813 31.823 -0.313 0.000 1.003 43 V HN 0.345 nan 8.190 nan 0.000 0.499 44 A N 0.902 123.736 122.820 0.023 0.000 2.416 44 A HA -0.192 4.128 4.320 -0.001 0.000 0.293 44 A C -0.132 177.493 177.584 0.068 0.000 1.452 44 A CA 0.811 52.876 52.037 0.047 0.000 0.738 44 A CB -1.953 17.064 19.000 0.029 0.000 1.123 44 A HN 0.493 nan 8.150 nan 0.000 0.389 45 L N 0.305 121.594 121.223 0.110 0.000 2.470 45 L HA 0.274 4.613 4.340 -0.001 0.000 0.253 45 L C 1.324 178.220 176.870 0.042 0.000 1.163 45 L CA 0.016 54.895 54.840 0.065 0.000 0.932 45 L CB 1.026 43.124 42.059 0.065 0.000 1.213 45 L HN 0.725 nan 8.230 nan 0.000 0.485 46 E N 1.754 121.970 120.200 0.026 0.000 2.171 46 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 46 E C 1.863 178.467 176.600 0.008 0.000 0.997 46 E CA 1.712 58.127 56.400 0.026 0.000 0.810 46 E CB 0.302 30.009 29.700 0.012 0.000 0.738 46 E HN 0.824 nan 8.360 nan 0.000 0.467 47 G N 0.310 109.082 108.800 -0.046 0.000 2.421 47 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 47 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 47 G C 1.627 176.457 174.900 -0.116 0.000 1.171 47 G CA 1.067 46.115 45.100 -0.087 0.000 0.775 47 G HN 0.240 nan 8.290 nan 0.000 0.543 48 V N 0.836 120.618 119.914 -0.220 0.000 2.358 48 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 48 V C 2.963 178.939 176.094 -0.198 0.000 1.047 48 V CA 2.097 64.147 62.300 -0.417 0.000 1.035 48 V CB -0.649 30.663 31.823 -0.851 0.000 0.658 48 V HN 0.468 nan 8.190 nan 0.000 0.452 49 S N -0.472 115.240 115.700 0.021 0.000 2.351 49 S HA -0.331 4.138 4.470 -0.001 0.000 0.220 49 S C 2.218 176.865 174.600 0.079 0.000 1.035 49 S CA 2.047 60.352 58.200 0.175 0.000 1.031 49 S CB -0.616 62.666 63.200 0.137 0.000 0.928 49 S HN 0.772 nan 8.310 nan 0.000 0.433 50 H N -0.393 118.656 119.070 -0.035 0.000 2.422 50 H HA -0.121 4.434 4.556 -0.001 0.000 0.298 50 H C 2.003 177.294 175.328 -0.062 0.000 1.098 50 H CA 1.828 57.846 56.048 -0.050 0.000 1.315 50 H CB -0.588 29.149 29.762 -0.042 0.000 1.382 50 H HN 0.574 nan 8.280 nan 0.000 0.523 51 F N 0.527 120.406 119.950 -0.119 0.000 2.102 51 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 51 F C 2.004 177.599 175.800 -0.341 0.000 1.105 51 F CA 1.352 59.181 58.000 -0.285 0.000 1.239 51 F CB -1.053 37.623 39.000 -0.541 0.000 0.991 51 F HN 0.053 nan 8.300 nan 0.000 0.474 52 F N 0.396 120.115 119.950 -0.384 0.000 2.206 52 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 52 F C 2.483 178.061 175.800 -0.370 0.000 1.090 52 F CA 0.803 58.525 58.000 -0.464 0.000 1.323 52 F CB -0.382 38.562 39.000 -0.094 0.000 1.028 52 F HN -0.185 nan 8.300 nan 0.000 0.492 53 R N 0.157 120.594 120.500 -0.106 0.000 2.096 53 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 53 R C 1.962 178.125 176.300 -0.228 0.000 1.127 53 R CA 1.602 57.611 56.100 -0.150 0.000 0.968 53 R CB -0.495 29.666 30.300 -0.231 0.000 0.861 53 R HN 0.195 nan 8.270 nan 0.000 0.440 54 E N 1.359 121.348 120.200 -0.352 0.000 2.106 54 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 54 E C 1.851 178.275 176.600 -0.294 0.000 0.984 54 E CA 0.997 57.210 56.400 -0.311 0.000 0.806 54 E CB -0.152 29.380 29.700 -0.280 0.000 0.750 54 E HN 0.256 nan 8.360 nan 0.000 0.458 55 L N -0.273 120.672 121.223 -0.463 0.000 2.109 55 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 55 L C 2.455 179.141 176.870 -0.306 0.000 1.086 55 L CA 0.891 55.394 54.840 -0.562 0.000 0.760 55 L CB -0.531 40.817 42.059 -1.184 0.000 0.910 55 L HN 0.234 nan 8.230 nan 0.000 0.437 56 A N -0.138 122.587 122.820 -0.158 0.000 1.908 56 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 56 A C 2.139 179.760 177.584 0.063 0.000 1.181 56 A CA 1.986 54.087 52.037 0.108 0.000 0.627 56 A CB -0.414 18.675 19.000 0.148 0.000 0.818 56 A HN 0.334 nan 8.150 nan 0.000 0.445 57 E N -0.218 119.966 120.200 -0.027 0.000 2.274 57 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 57 E C 1.899 178.461 176.600 -0.063 0.000 0.996 57 E CA 1.012 57.386 56.400 -0.044 0.000 0.840 57 E CB -0.126 29.535 29.700 -0.064 0.000 0.772 57 E HN 0.735 nan 8.360 nan 0.000 0.491 58 E N -0.281 119.883 120.200 -0.060 0.000 2.107 58 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 58 E C 1.617 178.235 176.600 0.029 0.000 0.982 58 E CA 0.665 57.041 56.400 -0.041 0.000 0.809 58 E CB 0.163 29.831 29.700 -0.053 0.000 0.756 58 E HN 0.012 nan 8.360 nan 0.000 0.459 59 K N 0.668 121.141 120.400 0.122 0.000 2.155 59 K HA -0.083 4.237 4.320 -0.001 0.000 0.203 59 K C 1.986 178.595 176.600 0.016 0.000 1.052 59 K CA 0.623 57.093 56.287 0.304 0.000 0.948 59 K CB -0.244 32.520 32.500 0.440 0.000 0.728 59 K HN 0.055 nan 8.250 nan 0.000 0.448 60 R N 1.644 122.026 120.500 -0.197 0.000 2.081 60 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 60 R C 1.714 177.592 176.300 -0.705 0.000 1.131 60 R CA 1.511 57.173 56.100 -0.731 0.000 0.960 60 R CB 0.034 30.154 30.300 -0.301 0.000 0.856 60 R HN 0.225 nan 8.270 nan 0.000 0.436 61 E N -0.953 119.058 120.200 -0.315 0.000 2.268 61 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 61 E C 1.729 178.201 176.600 -0.213 0.000 0.995 61 E CA 0.840 57.105 56.400 -0.224 0.000 0.836 61 E CB -0.023 29.585 29.700 -0.154 0.000 0.763 61 E HN 0.581 nan 8.360 nan 0.000 0.491 62 G N 1.220 109.898 108.800 -0.204 0.000 2.464 62 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.214 62 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.214 62 G C 1.470 176.322 174.900 -0.080 0.000 1.218 62 G CA 0.995 46.002 45.100 -0.156 0.000 0.794 62 G HN 0.403 nan 8.290 nan 0.000 0.542 63 Y N 0.487 120.751 120.300 -0.060 0.000 2.352 63 Y HA 0.180 4.729 4.550 -0.001 0.000 0.292 63 Y C 2.249 178.205 175.900 0.093 0.000 1.136 63 Y CA 1.103 59.225 58.100 0.035 0.000 1.227 63 Y CB -0.595 37.957 38.460 0.153 0.000 0.991 63 Y HN 0.301 nan 8.280 nan 0.000 0.545 64 E N 0.576 120.844 120.200 0.112 0.000 2.106 64 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 64 E C 2.222 178.896 176.600 0.123 0.000 0.984 64 E CA 0.725 57.216 56.400 0.151 0.000 0.806 64 E CB -0.147 29.553 29.700 0.000 0.000 0.750 64 E HN 0.495 nan 8.360 nan 0.000 0.458 65 R N 0.555 121.115 120.500 0.099 0.000 2.148 65 R HA -0.044 4.295 4.340 -0.001 0.000 0.223 65 R C 2.255 178.754 176.300 0.332 0.000 1.088 65 R CA 0.460 56.654 56.100 0.156 0.000 0.985 65 R CB 0.069 30.392 30.300 0.038 0.000 0.880 65 R HN 0.149 nan 8.270 nan 0.000 0.451 66 L N 0.228 121.642 121.223 0.320 0.000 2.044 66 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 66 L C 2.205 179.125 176.870 0.083 0.000 1.075 66 L CA 1.038 56.012 54.840 0.224 0.000 0.747 66 L CB -0.274 41.878 42.059 0.155 0.000 0.903 66 L HN 0.224 nan 8.230 nan 0.000 0.435 67 L N -0.329 120.970 121.223 0.125 0.000 2.083 67 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 67 L C 2.573 179.468 176.870 0.042 0.000 1.083 67 L CA 1.007 55.899 54.840 0.087 0.000 0.752 67 L CB -0.416 41.749 42.059 0.176 0.000 0.899 67 L HN 0.156 nan 8.230 nan 0.000 0.433 68 K N -0.042 120.391 120.400 0.056 0.000 2.097 68 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 68 K C 2.093 178.670 176.600 -0.038 0.000 1.050 68 K CA 1.281 57.583 56.287 0.023 0.000 0.938 68 K CB -0.149 32.378 32.500 0.045 0.000 0.718 68 K HN 0.086 nan 8.250 nan 0.000 0.442 69 M N 0.295 119.841 119.600 -0.091 0.000 2.200 69 M HA -0.145 4.334 4.480 -0.001 0.000 0.265 69 M C 1.916 178.050 176.300 -0.276 0.000 1.066 69 M CA 1.669 56.811 55.300 -0.262 0.000 1.127 69 M CB -0.329 31.847 32.600 -0.706 0.000 1.379 69 M HN 0.183 nan 8.290 nan 0.000 0.420 70 Q N 1.369 121.053 119.800 -0.192 0.000 2.014 70 Q HA -0.198 4.141 4.340 -0.001 0.000 0.207 70 Q C 1.535 177.430 176.000 -0.176 0.000 0.993 70 Q CA 2.549 58.256 55.803 -0.159 0.000 0.850 70 Q CB -0.460 28.240 28.738 -0.063 0.000 0.916 70 Q HN 0.517 nan 8.270 nan 0.000 0.417 71 N N -0.318 118.316 118.700 -0.110 0.000 2.289 71 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 71 N C 1.512 176.947 175.510 -0.124 0.000 1.016 71 N CA 0.963 53.959 53.050 -0.089 0.000 0.872 71 N CB -0.089 38.373 38.487 -0.041 0.000 0.973 71 N HN 0.408 nan 8.380 nan 0.000 0.433 72 Q N -0.023 119.682 119.800 -0.158 0.000 2.172 72 Q HA 0.050 4.389 4.340 -0.001 0.000 0.200 72 Q C 1.352 177.195 176.000 -0.261 0.000 0.964 72 Q CA 0.732 56.434 55.803 -0.169 0.000 0.855 72 Q CB 0.186 28.843 28.738 -0.137 0.000 0.918 72 Q HN 0.235 nan 8.270 nan 0.000 0.444 73 R N -0.983 119.273 120.500 -0.407 0.000 2.240 73 R HA 0.042 4.381 4.340 -0.001 0.000 0.203 73 R C 1.375 177.450 176.300 -0.376 0.000 1.011 73 R CA 0.899 56.649 56.100 -0.583 0.000 1.007 73 R CB 0.150 29.657 30.300 -1.322 0.000 0.911 73 R HN 0.445 nan 8.270 nan 0.000 0.468 74 G N -0.651 108.003 108.800 -0.243 0.000 2.184 74 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.206 74 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.206 74 G C 0.514 175.403 174.900 -0.018 0.000 0.995 74 G CA -0.120 44.921 45.100 -0.097 0.000 0.651 74 G HN 0.615 nan 8.290 nan 0.000 0.511 75 G N -0.561 108.232 108.800 -0.013 0.000 2.616 75 G HA2 0.579 4.538 3.960 -0.001 0.000 0.268 75 G HA3 0.579 4.538 3.960 -0.001 0.000 0.268 75 G C -0.221 174.696 174.900 0.028 0.000 1.213 75 G CA -0.501 44.675 45.100 0.126 0.000 0.926 75 G HN 0.320 nan 8.290 nan 0.000 0.523 76 R N -0.433 120.078 120.500 0.019 0.000 2.513 76 R HA 0.547 4.887 4.340 -0.001 0.000 0.301 76 R C -0.109 176.143 176.300 -0.079 0.000 0.968 76 R CA -0.789 55.295 56.100 -0.026 0.000 0.872 76 R CB 1.494 31.782 30.300 -0.020 0.000 1.177 76 R HN 0.657 nan 8.270 nan 0.000 0.444 77 A N 4.067 126.806 122.820 -0.134 0.000 2.440 77 A HA 0.522 4.841 4.320 -0.001 0.000 0.251 77 A C -0.249 177.097 177.584 -0.397 0.000 1.089 77 A CA -0.121 51.725 52.037 -0.318 0.000 0.779 77 A CB 0.284 19.030 19.000 -0.423 0.000 1.022 77 A HN 0.603 nan 8.150 nan 0.000 0.492 78 L N 2.628 123.563 121.223 -0.481 0.000 2.404 78 L HA 0.440 4.779 4.340 -0.001 0.000 0.272 78 L C -1.278 175.344 176.870 -0.414 0.000 0.980 78 L CA -0.250 54.393 54.840 -0.328 0.000 0.836 78 L CB 1.436 43.405 42.059 -0.149 0.000 1.238 78 L HN 0.665 nan 8.230 nan 0.000 0.408 79 F N 1.614 121.554 119.950 -0.017 0.000 2.379 79 F HA 0.525 5.052 4.527 -0.001 0.000 0.332 79 F C 0.590 176.376 175.800 -0.024 0.000 1.096 79 F CA -0.397 57.585 58.000 -0.029 0.000 1.105 79 F CB 1.077 40.052 39.000 -0.042 0.000 1.189 79 F HN 0.386 nan 8.300 nan 0.000 0.515 80 Q N 0.521 120.421 119.800 0.167 0.000 2.445 80 Q HA 0.313 4.652 4.340 -0.001 0.000 0.281 80 Q C -1.284 174.762 176.000 0.077 0.000 1.101 80 Q CA -1.081 54.776 55.803 0.090 0.000 0.833 80 Q CB 1.535 30.304 28.738 0.052 0.000 1.416 80 Q HN 0.524 nan 8.270 nan 0.000 0.451 81 D N 0.603 121.033 120.400 0.049 0.000 2.455 81 D HA 0.167 4.806 4.640 -0.001 0.000 0.241 81 D C -0.177 176.151 176.300 0.047 0.000 1.138 81 D CA 0.375 54.398 54.000 0.037 0.000 0.877 81 D CB 0.470 41.289 40.800 0.031 0.000 1.187 81 D HN 0.235 nan 8.370 nan 0.000 0.451 82 I N 2.421 123.018 120.570 0.046 0.000 2.312 82 I HA 0.109 4.278 4.170 -0.001 0.000 0.291 82 I C 0.760 176.968 176.117 0.153 0.000 1.031 82 I CA -0.633 60.719 61.300 0.087 0.000 1.293 82 I CB 0.553 38.584 38.000 0.052 0.000 1.403 82 I HN 0.041 nan 8.210 nan 0.000 0.484 83 K N 6.509 126.986 120.400 0.129 0.000 2.382 83 K HA 0.106 4.425 4.320 -0.001 0.000 0.275 83 K C 0.134 176.812 176.600 0.130 0.000 1.009 83 K CA -0.400 55.951 56.287 0.107 0.000 0.970 83 K CB 0.757 33.288 32.500 0.051 0.000 0.934 83 K HN 0.534 nan 8.250 nan 0.000 0.479 84 K N 2.671 123.110 120.400 0.065 0.000 2.319 84 K HA 0.164 4.483 4.320 -0.001 0.000 0.265 84 K C -2.473 174.014 176.600 -0.188 0.000 1.000 84 K CA -1.321 54.891 56.287 -0.125 0.000 0.943 84 K CB -0.141 32.306 32.500 -0.088 0.000 0.950 84 K HN 0.154 nan 8.250 nan 0.000 0.485 85 P HA -0.116 nan 4.420 nan 0.000 0.267 85 P C 0.037 177.280 177.300 -0.096 0.000 1.201 85 P CA 0.225 63.255 63.100 -0.116 0.000 0.775 85 P CB 0.584 32.272 31.700 -0.019 0.000 0.854 86 A N 1.842 124.653 122.820 -0.014 0.000 2.125 86 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 86 A C 0.779 178.158 177.584 -0.342 0.000 1.156 86 A CA 1.543 53.511 52.037 -0.116 0.000 0.671 86 A CB -0.329 18.659 19.000 -0.019 0.000 0.794 86 A HN 0.512 nan 8.150 nan 0.000 0.459 87 E N -1.693 118.087 120.200 -0.700 0.000 2.416 87 E HA 0.291 4.640 4.350 -0.001 0.000 0.273 87 E C -0.860 175.182 176.600 -0.930 0.000 0.935 87 E CA -0.600 55.205 56.400 -0.992 0.000 0.784 87 E CB 1.175 29.940 29.700 -1.558 0.000 1.301 87 E HN 0.119 nan 8.360 nan 0.000 0.454 88 D N 0.462 120.442 120.400 -0.700 0.000 2.388 88 D HA 0.090 4.729 4.640 -0.001 0.000 0.208 88 D C -0.479 175.501 176.300 -0.532 0.000 1.035 88 D CA 0.708 54.433 54.000 -0.459 0.000 0.875 88 D CB 1.057 41.700 40.800 -0.262 0.000 0.984 88 D HN 0.318 nan 8.370 nan 0.000 0.508 89 E N -0.606 119.126 120.200 -0.780 0.000 2.275 89 E HA 0.207 4.557 4.350 -0.001 0.000 0.270 89 E C -0.569 175.348 176.600 -1.139 0.000 0.882 89 E CA -0.545 55.354 56.400 -0.834 0.000 0.758 89 E CB 1.627 31.111 29.700 -0.360 0.000 1.195 89 E HN 0.015 nan 8.360 nan 0.000 0.419 90 W N 2.185 122.699 121.300 -1.309 0.000 3.239 90 W HA 0.305 4.964 4.660 -0.001 0.000 0.348 90 W C 1.194 177.488 176.519 -0.374 0.000 1.183 90 W CA 0.350 57.251 57.345 -0.740 0.000 1.819 90 W CB 0.572 29.644 29.460 -0.646 0.000 1.091 90 W HN 0.966 nan 8.180 nan 0.000 0.629 91 G N 1.433 110.144 108.800 -0.149 0.000 2.531 91 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.274 91 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.274 91 G C 0.264 175.352 174.900 0.314 0.000 1.159 91 G CA 0.065 45.237 45.100 0.121 0.000 0.969 91 G HN 0.150 nan 8.290 nan 0.000 0.554 92 K N -0.047 120.523 120.400 0.283 0.000 2.109 92 K HA 0.575 4.894 4.320 -0.001 0.000 0.243 92 K C 1.839 178.704 176.600 0.442 0.000 1.006 92 K CA -0.024 56.466 56.287 0.340 0.000 0.917 92 K CB 0.689 33.312 32.500 0.205 0.000 1.081 92 K HN 0.473 nan 8.250 nan 0.000 0.468 93 T N 1.680 116.481 114.554 0.411 0.000 2.624 93 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 93 T C -1.147 173.700 174.700 0.245 0.000 1.041 93 T CA 1.635 63.918 62.100 0.305 0.000 1.159 93 T CB -0.992 67.925 68.868 0.082 0.000 0.863 93 T HN 0.480 nan 8.240 nan 0.000 0.434 94 P HA -0.069 nan 4.420 nan 0.000 0.215 94 P C 1.156 178.562 177.300 0.175 0.000 1.153 94 P CA 1.128 64.314 63.100 0.142 0.000 0.853 94 P CB -0.111 31.643 31.700 0.090 0.000 0.788 95 D N -0.487 120.029 120.400 0.194 0.000 2.097 95 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 95 D C 2.038 178.481 176.300 0.239 0.000 0.989 95 D CA 1.647 55.761 54.000 0.190 0.000 0.827 95 D CB -0.896 40.010 40.800 0.176 0.000 0.966 95 D HN 0.063 nan 8.370 nan 0.000 0.456 96 A N 1.013 124.033 122.820 0.332 0.000 1.908 96 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 96 A C 2.186 179.956 177.584 0.310 0.000 1.181 96 A CA 1.954 54.194 52.037 0.338 0.000 0.627 96 A CB -0.566 18.823 19.000 0.648 0.000 0.818 96 A HN 0.135 nan 8.150 nan 0.000 0.445 97 M N -0.156 119.664 119.600 0.367 0.000 2.159 97 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 97 M C 1.825 178.269 176.300 0.240 0.000 1.063 97 M CA 1.738 57.240 55.300 0.337 0.000 1.110 97 M CB -0.447 32.283 32.600 0.217 0.000 1.374 97 M HN 0.393 nan 8.290 nan 0.000 0.411 98 K N -0.696 119.817 120.400 0.189 0.000 2.057 98 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 98 K C 1.979 178.656 176.600 0.127 0.000 1.049 98 K CA 1.364 57.739 56.287 0.146 0.000 0.931 98 K CB -0.401 32.175 32.500 0.127 0.000 0.714 98 K HN 0.433 nan 8.250 nan 0.000 0.440 99 A N 1.513 124.407 122.820 0.124 0.000 1.883 99 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 99 A C 2.367 179.963 177.584 0.021 0.000 1.186 99 A CA 1.997 54.079 52.037 0.074 0.000 0.624 99 A CB -0.738 18.308 19.000 0.076 0.000 0.822 99 A HN 0.351 nan 8.150 nan 0.000 0.444 100 A N -0.992 121.870 122.820 0.070 0.000 1.930 100 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 100 A C 2.210 179.903 177.584 0.182 0.000 1.175 100 A CA 2.140 54.276 52.037 0.166 0.000 0.627 100 A CB -0.499 18.782 19.000 0.469 0.000 0.815 100 A HN 0.627 nan 8.150 nan 0.000 0.443 101 M N 0.245 119.949 119.600 0.174 0.000 2.086 101 M HA -0.062 4.417 4.480 -0.001 0.000 0.261 101 M C 2.149 178.506 176.300 0.096 0.000 1.067 101 M CA 1.958 57.344 55.300 0.143 0.000 1.116 101 M CB -0.435 32.244 32.600 0.133 0.000 1.348 101 M HN 0.358 nan 8.290 nan 0.000 0.407 102 A N 0.100 122.965 122.820 0.075 0.000 1.883 102 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 102 A C 2.132 179.730 177.584 0.024 0.000 1.186 102 A CA 1.964 54.029 52.037 0.047 0.000 0.624 102 A CB -1.322 17.703 19.000 0.042 0.000 0.822 102 A HN 0.633 nan 8.150 nan 0.000 0.444 103 L N -0.244 120.979 121.223 0.000 0.000 2.046 103 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 103 L C 2.138 179.000 176.870 -0.014 0.000 1.077 103 L CA 2.402 57.215 54.840 -0.046 0.000 0.747 103 L CB -0.635 41.332 42.059 -0.152 0.000 0.896 103 L HN 0.370 nan 8.230 nan 0.000 0.432 104 E N 0.168 120.399 120.200 0.053 0.000 2.077 104 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 104 E C 2.197 178.828 176.600 0.052 0.000 0.989 104 E CA 1.202 57.649 56.400 0.077 0.000 0.800 104 E CB -0.212 29.569 29.700 0.135 0.000 0.746 104 E HN 0.587 nan 8.360 nan 0.000 0.452 105 K N 0.854 121.284 120.400 0.050 0.000 2.097 105 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 105 K C 2.239 178.853 176.600 0.023 0.000 1.049 105 K CA 1.105 57.416 56.287 0.041 0.000 0.933 105 K CB -0.081 32.444 32.500 0.041 0.000 0.717 105 K HN -0.027 nan 8.250 nan 0.000 0.442 106 K N 1.340 121.744 120.400 0.007 0.000 2.026 106 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 106 K C 2.104 178.691 176.600 -0.022 0.000 1.048 106 K CA 1.062 57.344 56.287 -0.008 0.000 0.929 106 K CB -0.060 32.426 32.500 -0.022 0.000 0.713 106 K HN 0.050 nan 8.250 nan 0.000 0.439 107 L N 1.161 122.354 121.223 -0.050 0.000 2.046 107 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 107 L C 2.461 179.330 176.870 -0.000 0.000 1.077 107 L CA 1.401 56.184 54.840 -0.094 0.000 0.747 107 L CB -0.595 41.344 42.059 -0.199 0.000 0.896 107 L HN 0.361 nan 8.230 nan 0.000 0.432 108 N N -0.098 118.623 118.700 0.036 0.000 2.069 108 N HA -0.266 4.473 4.740 -0.001 0.000 0.191 108 N C 1.855 177.397 175.510 0.053 0.000 1.031 108 N CA 1.513 54.604 53.050 0.069 0.000 0.852 108 N CB -0.063 38.464 38.487 0.067 0.000 1.018 108 N HN 0.151 nan 8.380 nan 0.000 0.423 109 Q N 0.118 119.939 119.800 0.035 0.000 2.084 109 Q HA 0.062 4.401 4.340 -0.001 0.000 0.202 109 Q C 1.892 177.913 176.000 0.034 0.000 0.978 109 Q CA 1.981 57.802 55.803 0.031 0.000 0.844 109 Q CB -0.762 27.989 28.738 0.022 0.000 0.898 109 Q HN 0.440 nan 8.270 nan 0.000 0.426 110 A N -0.093 122.744 122.820 0.027 0.000 1.940 110 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 110 A C 2.102 179.717 177.584 0.050 0.000 1.176 110 A CA 1.479 53.534 52.037 0.031 0.000 0.631 110 A CB -0.745 18.265 19.000 0.016 0.000 0.814 110 A HN 0.454 nan 8.150 nan 0.000 0.446 111 L N -0.929 120.332 121.223 0.064 0.000 2.093 111 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 111 L C 2.504 179.437 176.870 0.105 0.000 1.085 111 L CA 0.882 55.771 54.840 0.081 0.000 0.755 111 L CB -0.385 41.738 42.059 0.107 0.000 0.904 111 L HN 0.368 nan 8.230 nan 0.000 0.435 112 L N -0.741 120.532 121.223 0.083 0.000 2.093 112 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 112 L C 2.172 179.098 176.870 0.094 0.000 1.085 112 L CA 0.908 55.794 54.840 0.077 0.000 0.755 112 L CB -0.575 41.507 42.059 0.038 0.000 0.904 112 L HN 0.262 nan 8.230 nan 0.000 0.435 113 D N 0.031 120.473 120.400 0.071 0.000 2.144 113 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 113 D C 2.094 178.437 176.300 0.071 0.000 0.984 113 D CA 1.078 55.114 54.000 0.061 0.000 0.834 113 D CB -0.037 40.787 40.800 0.040 0.000 0.955 113 D HN 0.153 nan 8.370 nan 0.000 0.465 114 L N 0.669 121.940 121.223 0.079 0.000 2.056 114 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 114 L C 2.207 179.135 176.870 0.097 0.000 1.078 114 L CA 1.697 56.580 54.840 0.070 0.000 0.749 114 L CB -0.704 41.392 42.059 0.062 0.000 0.901 114 L HN 0.100 nan 8.230 nan 0.000 0.433 115 H N -0.225 118.877 119.070 0.052 0.000 2.387 115 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 115 H C 1.936 177.293 175.328 0.047 0.000 1.090 115 H CA 1.487 57.572 56.048 0.062 0.000 1.332 115 H CB 0.157 29.959 29.762 0.067 0.000 1.386 115 H HN 0.448 nan 8.280 nan 0.000 0.516 116 A N 1.276 124.235 122.820 0.231 0.000 1.877 116 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 116 A C 2.567 180.198 177.584 0.077 0.000 1.186 116 A CA 1.543 53.671 52.037 0.152 0.000 0.620 116 A CB -0.925 18.134 19.000 0.097 0.000 0.822 116 A HN 0.423 nan 8.150 nan 0.000 0.443 117 L N 0.254 121.506 121.223 0.049 0.000 2.083 117 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 117 L C 2.334 179.198 176.870 -0.009 0.000 1.083 117 L CA 2.383 57.230 54.840 0.012 0.000 0.752 117 L CB -1.151 40.908 42.059 -0.000 0.000 0.899 117 L HN 0.289 nan 8.230 nan 0.000 0.433 118 G N -1.664 107.120 108.800 -0.026 0.000 2.422 118 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 118 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 118 G C 1.559 176.425 174.900 -0.057 0.000 1.146 118 G CA 0.873 45.935 45.100 -0.064 0.000 0.769 118 G HN 0.492 nan 8.290 nan 0.000 0.547 119 S N 0.931 116.610 115.700 -0.034 0.000 2.368 119 S HA 0.063 4.533 4.470 -0.001 0.000 0.224 119 S C 2.796 177.406 174.600 0.017 0.000 1.029 119 S CA 1.026 59.233 58.200 0.012 0.000 0.988 119 S CB -0.316 62.934 63.200 0.084 0.000 0.838 119 S HN 0.563 nan 8.310 nan 0.000 0.462 120 A N 1.958 124.787 122.820 0.016 0.000 1.933 120 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 120 A C 1.908 179.491 177.584 -0.001 0.000 1.175 120 A CA 1.108 53.151 52.037 0.010 0.000 0.628 120 A CB -0.273 18.732 19.000 0.008 0.000 0.814 120 A HN 0.241 nan 8.150 nan 0.000 0.444 121 R N 0.280 120.774 120.500 -0.010 0.000 2.320 121 R HA 0.041 4.380 4.340 -0.001 0.000 0.211 121 R C 0.422 176.719 176.300 -0.005 0.000 0.931 121 R CA 0.901 56.991 56.100 -0.017 0.000 1.071 121 R CB -1.385 28.893 30.300 -0.038 0.000 1.025 121 R HN 0.790 nan 8.270 nan 0.000 0.495 122 T N -0.819 113.737 114.554 0.002 0.000 3.626 122 T HA -0.218 4.131 4.350 -0.001 0.000 0.393 122 T C -0.389 174.324 174.700 0.021 0.000 0.765 122 T CA 0.797 62.904 62.100 0.012 0.000 2.006 122 T CB -1.601 67.276 68.868 0.015 0.000 1.739 122 T HN 0.199 nan 8.240 nan 0.000 0.720 123 D N 1.944 122.354 120.400 0.018 0.000 2.460 123 D HA 0.355 4.994 4.640 -0.001 0.000 0.268 123 D C -0.489 175.840 176.300 0.048 0.000 1.153 123 D CA -2.413 51.617 54.000 0.050 0.000 0.929 123 D CB 1.408 42.247 40.800 0.064 0.000 1.015 123 D HN 0.238 nan 8.370 nan 0.000 0.502 124 P HA -0.209 nan 4.420 nan 0.000 0.218 124 P C 1.353 178.708 177.300 0.092 0.000 1.148 124 P CA 0.965 64.102 63.100 0.061 0.000 0.822 124 P CB 0.243 31.985 31.700 0.070 0.000 0.784 125 H N 0.296 119.396 119.070 0.050 0.000 2.293 125 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 125 H C 2.011 177.407 175.328 0.113 0.000 1.082 125 H CA 1.364 57.457 56.048 0.074 0.000 1.308 125 H CB -0.513 29.274 29.762 0.042 0.000 1.375 125 H HN -0.035 nan 8.280 nan 0.000 0.495 126 L N 0.693 122.012 121.223 0.161 0.000 2.079 126 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 126 L C 2.710 179.633 176.870 0.088 0.000 1.081 126 L CA 1.475 56.392 54.840 0.129 0.000 0.752 126 L CB -0.896 41.234 42.059 0.119 0.000 0.896 126 L HN 0.321 nan 8.230 nan 0.000 0.433 127 C N -0.322 118.947 119.300 -0.053 0.000 2.462 127 C HA -0.146 4.313 4.460 -0.001 0.000 0.278 127 C C 2.505 177.547 174.990 0.087 0.000 1.253 127 C CA 0.997 59.892 59.018 -0.205 0.000 1.713 127 C CB -0.987 26.565 27.740 -0.313 0.000 2.049 127 C HN 0.723 nan 8.230 nan 0.000 0.477 128 D N -0.123 120.317 120.400 0.065 0.000 2.104 128 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 128 D C 1.878 178.231 176.300 0.089 0.000 0.994 128 D CA 1.347 55.383 54.000 0.059 0.000 0.830 128 D CB -0.412 40.389 40.800 0.002 0.000 0.959 128 D HN 0.480 nan 8.370 nan 0.000 0.452 129 F N 0.600 120.519 119.950 -0.052 0.000 2.095 129 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 129 F C 1.983 177.942 175.800 0.265 0.000 1.104 129 F CA 1.431 59.485 58.000 0.090 0.000 1.232 129 F CB -0.220 38.783 39.000 0.005 0.000 0.987 129 F HN 0.017 nan 8.300 nan 0.000 0.475 130 L N -0.072 121.367 121.223 0.360 0.000 2.056 130 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 130 L C 2.404 179.406 176.870 0.220 0.000 1.078 130 L CA 1.506 56.552 54.840 0.343 0.000 0.749 130 L CB -0.810 41.474 42.059 0.375 0.000 0.901 130 L HN 0.157 nan 8.230 nan 0.000 0.433 131 E N -0.343 119.965 120.200 0.180 0.000 2.077 131 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 131 E C 2.097 178.673 176.600 -0.041 0.000 0.989 131 E CA 1.863 58.314 56.400 0.084 0.000 0.800 131 E CB -0.080 29.676 29.700 0.092 0.000 0.746 131 E HN 0.456 nan 8.360 nan 0.000 0.452 132 T N -0.143 114.322 114.554 -0.147 0.000 2.812 132 T HA -0.069 4.280 4.350 -0.001 0.000 0.264 132 T C 1.345 175.676 174.700 -0.615 0.000 1.042 132 T CA 0.958 62.815 62.100 -0.405 0.000 1.140 132 T CB -0.071 68.457 68.868 -0.566 0.000 0.870 132 T HN 0.293 nan 8.240 nan 0.000 0.445 133 H N -1.626 117.249 119.070 -0.324 0.000 2.827 133 H HA 0.333 4.888 4.556 -0.002 0.000 0.269 133 H C 0.812 175.754 175.328 -0.643 0.000 1.031 133 H CA 0.165 55.897 56.048 -0.526 0.000 1.202 133 H CB 0.543 29.819 29.762 -0.810 0.000 1.511 133 H HN 0.349 nan 8.280 nan 0.000 0.517 134 F N -0.177 119.729 119.950 -0.074 0.000 2.421 134 F HA 0.134 4.660 4.527 -0.001 0.000 0.270 134 F C 2.213 178.036 175.800 0.038 0.000 0.894 134 F CA -0.110 57.897 58.000 0.012 0.000 1.128 134 F CB -0.157 38.879 39.000 0.060 0.000 1.011 134 F HN -0.133 nan 8.300 nan 0.000 0.788 135 L N 0.465 121.821 121.223 0.222 0.000 1.978 135 L HA -0.290 4.050 4.340 -0.001 0.000 0.218 135 L C 2.029 178.943 176.870 0.074 0.000 1.075 135 L CA 2.261 57.178 54.840 0.128 0.000 0.767 135 L CB -0.628 41.476 42.059 0.076 0.000 0.890 135 L HN 0.172 nan 8.230 nan 0.000 0.434 136 D N -0.690 119.728 120.400 0.029 0.000 2.219 136 D HA -0.169 4.470 4.640 -0.001 0.000 0.205 136 D C 2.112 178.422 176.300 0.016 0.000 0.970 136 D CA 0.734 54.739 54.000 0.008 0.000 0.851 136 D CB 0.157 40.943 40.800 -0.023 0.000 0.943 136 D HN 0.176 nan 8.370 nan 0.000 0.488 137 E N 0.367 120.578 120.200 0.018 0.000 2.106 137 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 137 E C 1.979 178.621 176.600 0.071 0.000 0.984 137 E CA 0.700 57.114 56.400 0.023 0.000 0.806 137 E CB -0.063 29.629 29.700 -0.013 0.000 0.750 137 E HN 0.464 nan 8.360 nan 0.000 0.458 138 E N 0.488 120.755 120.200 0.112 0.000 2.047 138 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 138 E C 2.407 179.060 176.600 0.089 0.000 0.987 138 E CA 0.509 56.985 56.400 0.126 0.000 0.799 138 E CB -0.322 29.472 29.700 0.156 0.000 0.752 138 E HN 0.071 nan 8.360 nan 0.000 0.449 139 V N 2.043 121.998 119.914 0.067 0.000 2.252 139 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 139 V C 2.355 178.474 176.094 0.043 0.000 1.056 139 V CA 2.000 64.329 62.300 0.047 0.000 1.022 139 V CB -0.487 31.354 31.823 0.030 0.000 0.641 139 V HN 0.232 nan 8.190 nan 0.000 0.445 140 K N -0.557 119.864 120.400 0.036 0.000 2.063 140 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 140 K C 2.090 178.718 176.600 0.047 0.000 1.048 140 K CA 1.538 57.842 56.287 0.029 0.000 0.928 140 K CB -0.384 32.126 32.500 0.017 0.000 0.713 140 K HN 0.280 nan 8.250 nan 0.000 0.442 141 L N 1.359 122.623 121.223 0.069 0.000 2.109 141 L HA -0.056 4.284 4.340 -0.001 0.000 0.207 141 L C 1.854 178.795 176.870 0.117 0.000 1.086 141 L CA 1.343 56.243 54.840 0.100 0.000 0.760 141 L CB -0.146 41.976 42.059 0.104 0.000 0.910 141 L HN 0.126 nan 8.230 nan 0.000 0.437 142 I N -0.521 120.108 120.570 0.098 0.000 2.252 142 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 142 I C 2.446 178.610 176.117 0.078 0.000 1.102 142 I CA 1.230 62.589 61.300 0.097 0.000 1.385 142 I CB -0.416 37.632 38.000 0.079 0.000 1.064 142 I HN 0.240 nan 8.210 nan 0.000 0.414 143 K N 1.983 122.414 120.400 0.052 0.000 2.032 143 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 143 K C 2.059 178.665 176.600 0.010 0.000 1.048 143 K CA 1.766 58.068 56.287 0.024 0.000 0.927 143 K CB -0.351 32.154 32.500 0.009 0.000 0.712 143 K HN 0.083 nan 8.250 nan 0.000 0.441 144 K N -0.213 120.199 120.400 0.021 0.000 2.063 144 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 144 K C 2.064 178.682 176.600 0.031 0.000 1.048 144 K CA 1.959 58.239 56.287 -0.012 0.000 0.928 144 K CB -0.118 32.416 32.500 0.057 0.000 0.713 144 K HN 0.224 nan 8.250 nan 0.000 0.442 145 M N -0.540 119.152 119.600 0.152 0.000 2.254 145 M HA -0.043 4.437 4.480 -0.001 0.000 0.265 145 M C 2.190 178.574 176.300 0.141 0.000 1.066 145 M CA 1.400 56.831 55.300 0.219 0.000 1.123 145 M CB -0.194 32.548 32.600 0.237 0.000 1.388 145 M HN 0.338 nan 8.290 nan 0.000 0.425 146 G N 0.666 109.514 108.800 0.080 0.000 2.433 146 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 146 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 146 G C 0.890 175.802 174.900 0.020 0.000 1.186 146 G CA 1.220 46.351 45.100 0.052 0.000 0.779 146 G HN 0.327 nan 8.290 nan 0.000 0.543 147 D N 0.046 120.422 120.400 -0.039 0.000 2.116 147 D HA -0.110 4.529 4.640 -0.001 0.000 0.193 147 D C 2.258 178.504 176.300 -0.090 0.000 0.998 147 D CA 0.983 54.922 54.000 -0.101 0.000 0.836 147 D CB -0.435 40.245 40.800 -0.200 0.000 0.951 147 D HN 0.284 nan 8.370 nan 0.000 0.449 148 H N 0.058 119.089 119.070 -0.066 0.000 2.319 148 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 148 H C 2.453 177.757 175.328 -0.040 0.000 1.092 148 H CA 0.783 56.772 56.048 -0.100 0.000 1.302 148 H CB -0.604 29.052 29.762 -0.177 0.000 1.373 148 H HN 0.179 nan 8.280 nan 0.000 0.497 149 L N -0.088 121.216 121.223 0.135 0.000 2.042 149 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 149 L C 2.626 179.562 176.870 0.110 0.000 1.076 149 L CA 1.559 56.469 54.840 0.117 0.000 0.749 149 L CB -0.527 41.602 42.059 0.116 0.000 0.893 149 L HN 0.250 nan 8.230 nan 0.000 0.432 150 T N -0.654 113.940 114.554 0.068 0.000 2.708 150 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 150 T C 1.664 176.397 174.700 0.056 0.000 1.037 150 T CA 1.411 63.536 62.100 0.042 0.000 1.146 150 T CB -0.264 68.601 68.868 -0.005 0.000 0.865 150 T HN 0.356 nan 8.240 nan 0.000 0.435 151 N N 0.914 119.636 118.700 0.035 0.000 2.381 151 N HA 0.042 4.781 4.740 -0.001 0.000 0.182 151 N C 1.781 177.324 175.510 0.055 0.000 1.025 151 N CA 0.653 53.721 53.050 0.030 0.000 0.888 151 N CB -0.120 38.368 38.487 0.002 0.000 0.965 151 N HN 0.369 nan 8.380 nan 0.000 0.438 152 L N -0.044 121.225 121.223 0.077 0.000 2.095 152 L HA -0.097 4.242 4.340 -0.001 0.000 0.204 152 L C 2.522 179.448 176.870 0.094 0.000 1.080 152 L CA 0.773 55.654 54.840 0.068 0.000 0.759 152 L CB -0.531 41.565 42.059 0.062 0.000 0.914 152 L HN 0.230 nan 8.230 nan 0.000 0.439 153 H N 1.033 120.119 119.070 0.028 0.000 2.357 153 H HA -0.174 4.381 4.556 -0.001 0.000 0.301 153 H C 2.323 177.662 175.328 0.018 0.000 1.082 153 H CA 1.787 57.851 56.048 0.027 0.000 1.342 153 H CB 0.102 29.880 29.762 0.027 0.000 1.389 153 H HN 0.193 nan 8.280 nan 0.000 0.511 154 R N 0.677 121.308 120.500 0.218 0.000 2.091 154 R HA -0.067 4.272 4.340 -0.001 0.000 0.238 154 R C 0.971 177.325 176.300 0.089 0.000 1.136 154 R CA 1.012 57.189 56.100 0.127 0.000 0.959 154 R CB -0.367 29.967 30.300 0.057 0.000 0.856 154 R HN 0.244 nan 8.270 nan 0.000 0.437 155 L N 1.201 122.463 121.223 0.064 0.000 2.436 155 L HA 0.120 4.459 4.340 -0.001 0.000 0.244 155 L C 0.855 177.744 176.870 0.030 0.000 1.396 155 L CA 0.134 54.996 54.840 0.036 0.000 1.217 155 L CB 0.233 42.305 42.059 0.022 0.000 1.420 155 L HN 0.534 nan 8.230 nan 0.000 0.434 156 G N -0.228 108.595 108.800 0.038 0.000 2.652 156 G HA2 0.234 4.193 3.960 -0.001 0.000 0.187 156 G HA3 0.234 4.193 3.960 -0.001 0.000 0.187 156 G C 0.670 175.586 174.900 0.027 0.000 1.219 156 G CA 0.578 45.691 45.100 0.023 0.000 0.667 156 G HN 0.458 nan 8.290 nan 0.000 0.781 157 G N 1.037 109.862 108.800 0.041 0.000 3.229 157 G HA2 0.434 4.393 3.960 -0.001 0.000 0.165 157 G HA3 0.434 4.393 3.960 -0.001 0.000 0.165 157 G C 0.033 174.949 174.900 0.027 0.000 1.753 157 G CA 0.866 45.986 45.100 0.034 0.000 1.054 157 G HN 0.307 nan 8.290 nan 0.000 0.544 158 P HA -0.015 nan 4.420 nan 0.000 0.214 158 P C 0.771 178.080 177.300 0.015 0.000 1.162 158 P CA 1.093 64.203 63.100 0.018 0.000 0.879 158 P CB 0.017 31.727 31.700 0.016 0.000 0.786 159 E N 0.318 120.529 120.200 0.018 0.000 2.357 159 E HA 0.258 4.608 4.350 -0.001 0.000 0.194 159 E C 0.883 177.492 176.600 0.014 0.000 1.177 159 E CA -0.418 55.990 56.400 0.013 0.000 0.998 159 E CB -0.497 29.210 29.700 0.012 0.000 1.106 159 E HN 0.326 nan 8.360 nan 0.000 0.470 160 A N 0.000 122.829 122.820 0.015 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.044 52.037 0.013 0.000 0.836 160 A CB 0.000 19.007 19.000 0.011 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486