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 2ov2_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMQAIKCVVV GDGAVGKTCL LISYTTNAFP GEYIPTVFDN YSANVMVDGK DATA SEQUENCE PVNLGLWDTA GQEDYDRLRP LSYPQTDVFL ICFSLVSPAS FENVRAKWYP DATA SEQUENCE EVRHHCPHTP ILLVGTKLDL RDDKDTIERL RDKKLAPITY PQGLAMAREI DATA SEQUENCE GSVKYLECSA LTQRGLKTVF DEAIRAVLG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.021 0.000 1.055 0 S CA 0.000 58.212 58.200 0.019 0.000 1.107 0 S CB 0.000 63.213 63.200 0.022 0.000 0.593 1 M N 0.562 120.175 119.600 0.022 0.000 2.246 1 M HA 0.563 5.042 4.480 -0.000 0.000 0.327 1 M C 0.565 176.882 176.300 0.028 0.000 1.090 1 M CA 0.314 55.628 55.300 0.024 0.000 1.087 1 M CB -1.084 31.530 32.600 0.025 0.000 1.587 1 M HN 0.964 nan 8.290 nan 0.000 0.444 2 Q N 1.249 121.066 119.800 0.029 0.000 2.274 2 Q HA 0.555 4.895 4.340 -0.000 0.000 0.280 2 Q C 0.064 176.088 176.000 0.040 0.000 1.047 2 Q CA 0.327 56.150 55.803 0.032 0.000 0.907 2 Q CB 0.091 28.848 28.738 0.031 0.000 1.171 2 Q HN 2.017 nan 8.270 nan 0.000 0.381 3 A N 4.188 127.035 122.820 0.044 0.000 2.401 3 A HA 0.859 5.179 4.320 -0.000 0.000 0.310 3 A C -0.914 176.703 177.584 0.056 0.000 1.075 3 A CA -0.714 51.357 52.037 0.057 0.000 0.746 3 A CB 1.486 20.525 19.000 0.064 0.000 1.277 3 A HN 0.809 nan 8.150 nan 0.000 0.425 4 I N 1.218 121.831 120.570 0.071 0.000 2.499 4 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 4 I C -0.133 176.030 176.117 0.077 0.000 1.048 4 I CA -0.393 60.943 61.300 0.059 0.000 1.062 4 I CB 2.196 40.236 38.000 0.066 0.000 1.238 4 I HN 0.688 nan 8.210 nan 0.000 0.426 5 K N 5.951 126.362 120.400 0.018 0.000 2.262 5 K HA 0.442 4.762 4.320 -0.000 0.000 0.282 5 K C -1.200 175.335 176.600 -0.108 0.000 1.066 5 K CA -0.340 55.929 56.287 -0.029 0.000 0.901 5 K CB 1.157 33.539 32.500 -0.197 0.000 1.089 5 K HN 0.703 nan 8.250 nan 0.000 0.476 6 C N 5.767 125.068 119.300 0.001 0.000 2.301 6 C HA 0.519 4.979 4.460 -0.000 0.000 0.323 6 C C -0.735 174.247 174.990 -0.013 0.000 1.265 6 C CA -0.534 58.467 59.018 -0.028 0.000 1.503 6 C CB 0.061 27.868 27.740 0.111 0.000 2.195 6 C HN 0.604 nan 8.230 nan 0.000 0.477 7 V N 6.953 126.719 119.914 -0.247 0.000 2.427 7 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 7 V C -0.076 176.050 176.094 0.054 0.000 1.034 7 V CA -0.332 61.910 62.300 -0.096 0.000 0.893 7 V CB 1.740 33.391 31.823 -0.287 0.000 0.982 7 V HN 0.703 nan 8.190 nan 0.000 0.452 8 V N 6.046 126.062 119.914 0.170 0.000 2.384 8 V HA 0.663 4.782 4.120 -0.000 0.000 0.287 8 V C -0.129 176.029 176.094 0.106 0.000 1.020 8 V CA -0.411 61.967 62.300 0.130 0.000 0.850 8 V CB 1.647 33.547 31.823 0.127 0.000 0.987 8 V HN 0.767 nan 8.190 nan 0.000 0.436 9 V N 1.983 121.899 119.914 0.003 0.000 3.102 9 V HA 1.166 5.286 4.120 -0.000 0.000 0.312 9 V C -0.060 175.665 176.094 -0.615 0.000 1.135 9 V CA -0.058 62.087 62.300 -0.258 0.000 1.022 9 V CB 1.753 33.498 31.823 -0.129 0.000 1.056 9 V HN 1.533 nan 8.190 nan 0.000 0.436 10 G N 0.714 108.703 108.800 -1.351 0.000 2.353 10 G HA2 0.319 4.279 3.960 -0.000 0.000 0.308 10 G HA3 0.319 4.279 3.960 -0.000 0.000 0.308 10 G C -1.635 172.959 174.900 -0.511 0.000 1.418 10 G CA -0.517 43.850 45.100 -1.222 0.000 0.966 10 G HN 0.979 nan 8.290 nan 0.000 0.638 11 D N -0.192 120.319 120.400 0.186 0.000 2.364 11 D HA 0.455 5.094 4.640 -0.000 0.000 0.236 11 D C 1.459 177.919 176.300 0.267 0.000 1.221 11 D CA 1.264 55.542 54.000 0.464 0.000 0.891 11 D CB 0.418 41.480 40.800 0.437 0.000 1.190 11 D HN 0.784 nan 8.370 nan 0.000 0.449 12 G N -0.538 108.436 108.800 0.290 0.000 2.562 12 G HA2 0.304 4.263 3.960 -0.000 0.000 0.233 12 G HA3 0.304 4.263 3.960 -0.000 0.000 0.233 12 G C 0.701 175.717 174.900 0.194 0.000 1.266 12 G CA 0.200 45.445 45.100 0.243 0.000 0.852 12 G HN 0.923 nan 8.290 nan 0.000 0.581 13 A N -0.386 122.542 122.820 0.180 0.000 2.799 13 A HA -0.213 4.107 4.320 -0.000 0.000 0.274 13 A C 1.932 179.508 177.584 -0.013 0.000 1.393 13 A CA 2.476 54.519 52.037 0.009 0.000 0.909 13 A CB -2.098 16.895 19.000 -0.012 0.000 1.012 13 A HN 2.249 nan 8.150 nan 0.000 0.653 14 V N -4.222 115.719 119.914 0.046 0.000 3.052 14 V HA 0.523 4.643 4.120 -0.000 0.000 0.254 14 V C 1.774 177.870 176.094 0.004 0.000 1.100 14 V CA 1.526 63.852 62.300 0.042 0.000 1.112 14 V CB -0.028 31.845 31.823 0.083 0.000 0.738 14 V HN 2.479 nan 8.190 nan 0.000 0.469 15 G N 0.226 109.026 108.800 0.001 0.000 2.145 15 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.145 15 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.145 15 G C 0.493 175.403 174.900 0.018 0.000 1.017 15 G CA 0.263 45.365 45.100 0.003 0.000 0.682 15 G HN 0.470 nan 8.290 nan 0.000 0.504 16 K N -0.269 120.146 120.400 0.025 0.000 2.020 16 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 16 K C 2.535 179.178 176.600 0.072 0.000 1.050 16 K CA 2.030 58.344 56.287 0.045 0.000 0.929 16 K CB -0.286 32.238 32.500 0.040 0.000 0.714 16 K HN 0.331 nan 8.250 nan 0.000 0.443 17 T N 0.888 115.477 114.554 0.058 0.000 2.737 17 T HA -0.134 4.215 4.350 -0.000 0.000 0.265 17 T C 2.197 176.872 174.700 -0.042 0.000 1.038 17 T CA 1.148 63.279 62.100 0.051 0.000 1.144 17 T CB -0.414 68.486 68.868 0.054 0.000 0.866 17 T HN 0.293 nan 8.240 nan 0.000 0.434 18 C N 1.085 120.322 119.300 -0.104 0.000 2.413 18 C HA -0.031 4.429 4.460 -0.000 0.000 0.276 18 C C 2.651 177.615 174.990 -0.045 0.000 1.248 18 C CA 0.388 59.273 59.018 -0.221 0.000 1.742 18 C CB -1.410 26.130 27.740 -0.334 0.000 2.017 18 C HN 0.517 nan 8.230 nan 0.000 0.481 19 L N 0.440 121.693 121.223 0.051 0.000 1.990 19 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 19 L C 2.344 179.321 176.870 0.179 0.000 1.072 19 L CA 1.981 56.909 54.840 0.147 0.000 0.755 19 L CB -0.477 41.668 42.059 0.144 0.000 0.889 19 L HN 0.307 nan 8.230 nan 0.000 0.432 20 L N -1.203 120.096 121.223 0.126 0.000 2.056 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 20 L C 2.406 179.189 176.870 -0.144 0.000 1.078 20 L CA 0.630 55.512 54.840 0.070 0.000 0.749 20 L CB -0.494 41.650 42.059 0.141 0.000 0.901 20 L HN 0.282 nan 8.230 nan 0.000 0.433 21 I N -0.891 119.547 120.570 -0.220 0.000 2.233 21 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 21 I C 2.772 178.789 176.117 -0.167 0.000 1.093 21 I CA 1.256 62.380 61.300 -0.294 0.000 1.380 21 I CB -1.126 36.694 38.000 -0.301 0.000 1.067 21 I HN 0.192 nan 8.210 nan 0.000 0.413 22 S N 0.233 115.894 115.700 -0.065 0.000 2.370 22 S HA -0.270 4.199 4.470 -0.000 0.000 0.226 22 S C 2.225 176.832 174.600 0.012 0.000 1.033 22 S CA 1.549 59.766 58.200 0.027 0.000 1.011 22 S CB -0.485 62.806 63.200 0.152 0.000 0.852 22 S HN 0.452 nan 8.310 nan 0.000 0.457 23 Y N 2.455 122.669 120.300 -0.143 0.000 2.114 23 Y HA -0.117 4.432 4.550 -0.000 0.000 0.284 23 Y C 2.814 178.553 175.900 -0.268 0.000 1.143 23 Y CA 2.455 60.403 58.100 -0.252 0.000 1.135 23 Y CB -1.248 36.849 38.460 -0.605 0.000 0.980 23 Y HN 0.467 nan 8.280 nan 0.000 0.499 24 T N -3.618 110.660 114.554 -0.460 0.000 2.942 24 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 24 T C 1.548 176.043 174.700 -0.342 0.000 1.062 24 T CA 1.562 63.356 62.100 -0.510 0.000 1.139 24 T CB -0.885 67.767 68.868 -0.361 0.000 0.883 24 T HN 0.510 nan 8.240 nan 0.000 0.468 25 T N -1.995 112.407 114.554 -0.253 0.000 3.003 25 T HA 0.229 4.579 4.350 -0.000 0.000 0.261 25 T C 0.742 175.366 174.700 -0.127 0.000 1.003 25 T CA -0.044 61.948 62.100 -0.181 0.000 0.917 25 T CB -0.233 68.536 68.868 -0.166 0.000 1.084 25 T HN 0.256 nan 8.240 nan 0.000 0.522 26 N N 1.401 120.034 118.700 -0.112 0.000 2.714 26 N HA -0.124 4.616 4.740 -0.000 0.000 0.250 26 N C -0.161 175.340 175.510 -0.016 0.000 1.117 26 N CA 0.991 54.009 53.050 -0.053 0.000 0.719 26 N CB -1.552 36.900 38.487 -0.058 0.000 1.081 26 N HN 0.944 nan 8.380 nan 0.000 0.557 27 A N -0.271 122.540 122.820 -0.016 0.000 2.401 27 A HA 0.737 5.057 4.320 -0.000 0.000 0.310 27 A C -0.852 176.772 177.584 0.065 0.000 1.075 27 A CA -0.605 51.444 52.037 0.020 0.000 0.746 27 A CB 1.166 20.152 19.000 -0.022 0.000 1.277 27 A HN 0.134 nan 8.150 nan 0.000 0.425 28 F N 2.929 122.857 119.950 -0.036 0.000 2.404 28 F HA 0.591 5.118 4.527 -0.001 0.000 0.354 28 F C -2.019 173.770 175.800 -0.019 0.000 1.122 28 F CA -2.081 55.904 58.000 -0.025 0.000 1.080 28 F CB 1.215 40.205 39.000 -0.016 0.000 1.131 28 F HN 0.369 nan 8.300 nan 0.000 0.471 29 P HA 0.143 nan 4.420 nan 0.000 0.262 29 P C 0.558 177.801 177.300 -0.096 0.000 1.182 29 P CA 0.235 63.187 63.100 -0.247 0.000 0.761 29 P CB 0.875 32.388 31.700 -0.312 0.000 0.795 30 G N 1.320 110.125 108.800 0.008 0.000 2.712 30 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.212 30 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.212 30 G C 0.161 175.107 174.900 0.076 0.000 1.142 30 G CA 0.107 45.253 45.100 0.077 0.000 0.789 30 G HN 0.477 nan 8.290 nan 0.000 0.535 31 E N -1.677 118.552 120.200 0.048 0.000 2.336 31 E HA 0.418 4.768 4.350 -0.000 0.000 0.267 31 E C -1.872 174.801 176.600 0.122 0.000 0.906 31 E CA -0.996 55.450 56.400 0.077 0.000 0.781 31 E CB 2.106 31.830 29.700 0.039 0.000 1.261 31 E HN 0.156 nan 8.360 nan 0.000 0.436 32 Y N 1.569 121.874 120.300 0.008 0.000 2.518 32 Y HA 0.541 5.090 4.550 -0.001 0.000 0.344 32 Y C -0.789 175.119 175.900 0.013 0.000 0.982 32 Y CA -1.609 56.496 58.100 0.008 0.000 1.234 32 Y CB -0.166 38.315 38.460 0.035 0.000 1.114 32 Y HN 0.475 nan 8.280 nan 0.000 0.515 33 I N 9.264 129.829 120.570 -0.008 0.000 2.420 33 I HA 0.322 4.492 4.170 -0.000 0.000 0.282 33 I C -2.155 173.923 176.117 -0.066 0.000 1.019 33 I CA -2.027 59.194 61.300 -0.130 0.000 1.130 33 I CB 1.343 39.313 38.000 -0.050 0.000 1.262 33 I HN 0.487 nan 8.210 nan 0.000 0.454 34 P HA 0.061 nan 4.420 nan 0.000 0.265 34 P C -0.314 177.009 177.300 0.039 0.000 1.187 34 P CA 0.122 63.236 63.100 0.024 0.000 0.766 34 P CB 0.382 32.088 31.700 0.010 0.000 0.820 35 T N 1.498 116.093 114.554 0.068 0.000 2.845 35 T HA 0.199 4.549 4.350 -0.000 0.000 0.288 35 T C 1.407 176.086 174.700 -0.034 0.000 0.980 35 T CA -0.561 61.547 62.100 0.012 0.000 1.071 35 T CB 1.130 70.012 68.868 0.023 0.000 0.941 35 T HN 0.005 nan 8.240 nan 0.000 0.487 36 V N 1.711 121.541 119.914 -0.141 0.000 2.391 36 V HA 0.376 4.496 4.120 -0.000 0.000 0.237 36 V C 0.002 176.048 176.094 -0.080 0.000 1.046 36 V CA 0.662 62.756 62.300 -0.343 0.000 1.053 36 V CB -0.149 31.395 31.823 -0.465 0.000 0.704 36 V HN 0.833 nan 8.190 nan 0.000 0.475 37 F N -0.086 119.749 119.950 -0.191 0.000 2.654 37 F HA 0.548 5.074 4.527 -0.001 0.000 0.314 37 F C -2.050 173.639 175.800 -0.185 0.000 1.116 37 F CA -0.859 57.054 58.000 -0.146 0.000 1.017 37 F CB 1.553 40.478 39.000 -0.126 0.000 1.285 37 F HN 0.046 nan 8.300 nan 0.000 0.448 38 D N 4.083 123.667 120.400 -1.360 0.000 2.756 38 D HA 0.227 4.867 4.640 -0.000 0.000 0.226 38 D C -1.703 173.542 176.300 -1.758 0.000 1.186 38 D CA -0.608 52.613 54.000 -1.299 0.000 0.845 38 D CB 2.732 43.067 40.800 -0.775 0.000 1.610 38 D HN 0.610 nan 8.370 nan 0.000 0.465 39 N N 1.860 119.724 118.700 -1.393 0.000 2.354 39 N HA 0.309 5.049 4.740 -0.000 0.000 0.287 39 N C -1.517 173.459 175.510 -0.890 0.000 1.016 39 N CA -0.262 52.109 53.050 -1.131 0.000 0.871 39 N CB 1.656 39.617 38.487 -0.876 0.000 1.299 39 N HN 0.318 nan 8.380 nan 0.000 0.482 40 Y N 0.328 120.459 120.300 -0.282 0.000 2.524 40 Y HA 0.444 4.993 4.550 -0.001 0.000 0.344 40 Y C 0.150 175.981 175.900 -0.115 0.000 1.012 40 Y CA -0.914 57.084 58.100 -0.171 0.000 1.068 40 Y CB 2.036 40.421 38.460 -0.125 0.000 1.249 40 Y HN 0.296 nan 8.280 nan 0.000 0.468 41 S N 0.826 116.572 115.700 0.076 0.000 2.566 41 S HA 0.942 5.412 4.470 -0.000 0.000 0.298 41 S C -0.961 173.652 174.600 0.022 0.000 1.083 41 S CA -0.872 57.355 58.200 0.045 0.000 0.978 41 S CB 1.994 65.203 63.200 0.015 0.000 1.073 41 S HN 0.859 nan 8.310 nan 0.000 0.491 42 A N 1.896 124.726 122.820 0.017 0.000 2.612 42 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 42 A C -1.578 176.002 177.584 -0.006 0.000 1.075 42 A CA -0.940 51.079 52.037 -0.029 0.000 0.680 42 A CB 1.128 20.073 19.000 -0.091 0.000 1.279 42 A HN 0.668 nan 8.150 nan 0.000 0.411 43 N N -0.037 118.649 118.700 -0.025 0.000 2.405 43 N HA 0.622 5.362 4.740 -0.000 0.000 0.299 43 N C -1.289 174.213 175.510 -0.013 0.000 1.075 43 N CA -0.172 52.875 53.050 -0.006 0.000 0.884 43 N CB 2.082 40.565 38.487 -0.008 0.000 1.194 43 N HN 0.384 nan 8.380 nan 0.000 0.491 44 V N 2.552 122.477 119.914 0.017 0.000 2.735 44 V HA 0.392 4.511 4.120 -0.000 0.000 0.310 44 V C -0.176 175.936 176.094 0.029 0.000 1.061 44 V CA -0.751 61.565 62.300 0.026 0.000 0.913 44 V CB 2.300 34.167 31.823 0.072 0.000 1.005 44 V HN 0.552 nan 8.190 nan 0.000 0.428 45 M N 4.170 123.784 119.600 0.023 0.000 2.084 45 M HA 0.391 4.871 4.480 -0.000 0.000 0.351 45 M C -0.732 175.587 176.300 0.032 0.000 1.240 45 M CA -0.269 55.044 55.300 0.023 0.000 1.083 45 M CB 1.115 33.724 32.600 0.013 0.000 1.593 45 M HN 0.321 nan 8.290 nan 0.000 0.463 46 V N 2.399 122.334 119.914 0.034 0.000 2.311 46 V HA 0.234 4.353 4.120 -0.000 0.000 0.275 46 V C 0.753 176.863 176.094 0.028 0.000 1.022 46 V CA -0.052 62.270 62.300 0.036 0.000 0.830 46 V CB 0.453 32.301 31.823 0.042 0.000 1.012 46 V HN 1.017 nan 8.190 nan 0.000 0.452 47 D N 3.347 123.763 120.400 0.026 0.000 2.779 47 D HA 0.037 4.677 4.640 -0.000 0.000 0.223 47 D C 1.626 177.936 176.300 0.017 0.000 1.227 47 D CA 1.476 55.488 54.000 0.020 0.000 0.653 47 D CB -1.322 39.489 40.800 0.019 0.000 0.973 47 D HN 2.078 nan 8.370 nan 0.000 0.402 48 G N -2.540 106.269 108.800 0.015 0.000 2.254 48 G HA2 0.367 4.326 3.960 -0.000 0.000 0.225 48 G HA3 0.367 4.326 3.960 -0.000 0.000 0.225 48 G C 0.664 175.572 174.900 0.013 0.000 1.003 48 G CA 1.395 46.503 45.100 0.013 0.000 0.622 48 G HN 2.089 nan 8.290 nan 0.000 0.507 49 K N 1.625 122.035 120.400 0.017 0.000 2.292 49 K HA 0.851 5.171 4.320 -0.000 0.000 0.257 49 K C -2.671 173.941 176.600 0.020 0.000 0.940 49 K CA -1.384 54.913 56.287 0.017 0.000 0.811 49 K CB 1.740 34.252 32.500 0.019 0.000 1.120 49 K HN 0.250 nan 8.250 nan 0.000 0.428 50 P HA 0.382 nan 4.420 nan 0.000 0.275 50 P C -0.772 176.544 177.300 0.026 0.000 1.227 50 P CA -0.313 62.799 63.100 0.019 0.000 0.781 50 P CB 1.105 32.814 31.700 0.014 0.000 0.906 51 V N 3.053 122.987 119.914 0.032 0.000 2.525 51 V HA 0.252 4.372 4.120 -0.000 0.000 0.299 51 V C 0.159 176.282 176.094 0.047 0.000 1.034 51 V CA -0.733 61.593 62.300 0.042 0.000 0.863 51 V CB 1.561 33.415 31.823 0.052 0.000 0.999 51 V HN 0.503 nan 8.190 nan 0.000 0.423 52 N N 3.794 122.523 118.700 0.050 0.000 2.430 52 N HA 0.307 5.046 4.740 -0.000 0.000 0.265 52 N C -0.957 174.601 175.510 0.081 0.000 1.100 52 N CA -0.181 52.903 53.050 0.056 0.000 0.961 52 N CB 1.071 39.590 38.487 0.054 0.000 1.075 52 N HN 0.563 nan 8.380 nan 0.000 0.478 53 L N 3.276 124.553 121.223 0.090 0.000 2.265 53 L HA 0.588 4.927 4.340 -0.000 0.000 0.289 53 L C 0.407 177.367 176.870 0.149 0.000 1.033 53 L CA -0.395 54.522 54.840 0.128 0.000 0.814 53 L CB 0.996 43.141 42.059 0.143 0.000 1.203 53 L HN 0.632 nan 8.230 nan 0.000 0.423 54 G N 6.242 115.163 108.800 0.202 0.000 2.347 54 G HA2 0.568 4.527 3.960 -0.000 0.000 0.314 54 G HA3 0.568 4.527 3.960 -0.000 0.000 0.314 54 G C -1.096 174.043 174.900 0.399 0.000 1.126 54 G CA -0.439 44.833 45.100 0.287 0.000 0.929 54 G HN 0.514 nan 8.290 nan 0.000 0.441 55 L N 2.352 123.758 121.223 0.304 0.000 2.316 55 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 55 L C -1.057 175.933 176.870 0.200 0.000 1.006 55 L CA -0.805 54.241 54.840 0.343 0.000 0.836 55 L CB 1.620 43.877 42.059 0.330 0.000 1.221 55 L HN 0.462 nan 8.230 nan 0.000 0.418 56 W N 2.445 123.763 121.300 0.030 0.000 2.291 56 W HA 0.302 4.962 4.660 -0.001 0.000 0.312 56 W C 0.036 176.556 176.519 0.001 0.000 1.061 56 W CA -0.715 56.646 57.345 0.026 0.000 1.296 56 W CB 0.848 30.434 29.460 0.210 0.000 1.223 56 W HN 0.295 nan 8.180 nan 0.000 0.421 57 D N 2.983 123.313 120.400 -0.117 0.000 2.412 57 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 57 D C 0.272 176.567 176.300 -0.009 0.000 1.093 57 D CA -0.026 53.944 54.000 -0.051 0.000 0.850 57 D CB 0.776 41.502 40.800 -0.124 0.000 1.046 57 D HN 0.276 nan 8.370 nan 0.000 0.507 58 T N 0.273 114.928 114.554 0.169 0.000 2.912 58 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 58 T C 0.232 175.029 174.700 0.161 0.000 0.989 58 T CA -0.987 61.260 62.100 0.243 0.000 0.995 58 T CB 1.442 70.487 68.868 0.295 0.000 1.077 58 T HN 0.308 nan 8.240 nan 0.000 0.531 59 A N 0.521 123.459 122.820 0.196 0.000 2.302 59 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 59 A C 1.500 179.246 177.584 0.270 0.000 1.235 59 A CA -0.292 51.872 52.037 0.212 0.000 0.876 59 A CB -0.154 18.991 19.000 0.241 0.000 1.133 59 A HN 1.147 nan 8.150 nan 0.000 0.533 60 G N 1.580 110.523 108.800 0.239 0.000 2.471 60 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.219 60 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.219 60 G C 0.678 175.803 174.900 0.376 0.000 1.125 60 G CA 0.251 45.540 45.100 0.315 0.000 0.775 60 G HN 0.802 nan 8.290 nan 0.000 0.548 61 Q N 0.440 120.434 119.800 0.322 0.000 2.274 61 Q HA 0.127 4.467 4.340 -0.000 0.000 0.280 61 Q C 0.933 177.071 176.000 0.230 0.000 1.047 61 Q CA -0.130 55.829 55.803 0.259 0.000 0.907 61 Q CB 0.976 29.862 28.738 0.247 0.000 1.171 61 Q HN 0.454 nan 8.270 nan 0.000 0.381 62 E N 2.146 122.437 120.200 0.152 0.000 2.114 62 E HA -0.275 4.074 4.350 -0.000 0.000 0.199 62 E C 0.748 177.359 176.600 0.019 0.000 1.008 62 E CA 1.400 57.848 56.400 0.081 0.000 0.810 62 E CB 0.160 29.877 29.700 0.027 0.000 0.739 62 E HN 0.609 nan 8.360 nan 0.000 0.456 63 D N -0.592 119.760 120.400 -0.080 0.000 2.265 63 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 63 D C 0.660 176.760 176.300 -0.333 0.000 0.977 63 D CA 1.097 54.945 54.000 -0.254 0.000 0.871 63 D CB -0.107 40.438 40.800 -0.424 0.000 0.925 63 D HN 0.388 nan 8.370 nan 0.000 0.485 64 Y N 0.195 120.542 120.300 0.079 0.000 2.625 64 Y HA 0.092 4.642 4.550 -0.000 0.000 0.285 64 Y C 1.333 177.284 175.900 0.085 0.000 1.168 64 Y CA -0.698 57.449 58.100 0.078 0.000 1.250 64 Y CB 0.475 38.991 38.460 0.093 0.000 1.130 64 Y HN -0.228 nan 8.280 nan 0.000 0.526 65 D N 1.163 121.665 120.400 0.170 0.000 2.170 65 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 65 D C 2.146 178.506 176.300 0.101 0.000 1.004 65 D CA 1.581 55.661 54.000 0.133 0.000 0.860 65 D CB -0.071 40.771 40.800 0.069 0.000 0.931 65 D HN 0.519 nan 8.370 nan 0.000 0.448 66 R N 0.122 120.675 120.500 0.090 0.000 2.189 66 R HA -0.017 4.323 4.340 -0.000 0.000 0.218 66 R C 2.086 178.406 176.300 0.033 0.000 1.074 66 R CA 0.613 56.748 56.100 0.057 0.000 0.991 66 R CB -0.465 29.866 30.300 0.052 0.000 0.883 66 R HN 0.181 nan 8.270 nan 0.000 0.457 67 L N 1.114 122.376 121.223 0.064 0.000 2.209 67 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 67 L C 2.594 179.406 176.870 -0.097 0.000 1.094 67 L CA 1.202 56.040 54.840 -0.003 0.000 0.790 67 L CB -0.336 41.745 42.059 0.037 0.000 0.932 67 L HN 0.081 nan 8.230 nan 0.000 0.447 68 R N -0.124 120.339 120.500 -0.062 0.000 2.083 68 R HA -0.135 4.204 4.340 -0.000 0.000 0.237 68 R C -0.536 175.375 176.300 -0.648 0.000 1.137 68 R CA 1.954 57.953 56.100 -0.168 0.000 0.951 68 R CB -1.261 29.067 30.300 0.046 0.000 0.851 68 R HN 0.306 nan 8.270 nan 0.000 0.434 69 P HA -0.140 nan 4.420 nan 0.000 0.219 69 P C 0.787 177.690 177.300 -0.661 0.000 1.146 69 P CA 0.911 63.373 63.100 -1.064 0.000 0.808 69 P CB 0.015 31.374 31.700 -0.569 0.000 0.779 70 L N -0.254 120.733 121.223 -0.393 0.000 2.261 70 L HA -0.140 4.199 4.340 -0.000 0.000 0.216 70 L C 2.120 178.858 176.870 -0.222 0.000 1.114 70 L CA 1.991 56.686 54.840 -0.241 0.000 0.777 70 L CB -1.848 40.091 42.059 -0.200 0.000 0.910 70 L HN 0.086 nan 8.230 nan 0.000 0.440 71 S N -2.810 112.719 115.700 -0.284 0.000 2.562 71 S HA -0.044 4.425 4.470 -0.000 0.000 0.221 71 S C 1.706 176.234 174.600 -0.119 0.000 0.975 71 S CA 0.070 58.205 58.200 -0.108 0.000 0.918 71 S CB -0.402 62.903 63.200 0.176 0.000 0.772 71 S HN 0.323 nan 8.310 nan 0.000 0.531 72 Y N 1.916 122.137 120.300 -0.132 0.000 2.347 72 Y HA 0.355 4.905 4.550 -0.001 0.000 0.294 72 Y C -1.889 173.960 175.900 -0.086 0.000 1.117 72 Y CA -2.116 55.956 58.100 -0.047 0.000 1.184 72 Y CB -2.073 36.419 38.460 0.053 0.000 1.047 72 Y HN 0.217 nan 8.280 nan 0.000 0.546 73 P HA 0.028 nan 4.420 nan 0.000 0.266 73 P C -0.099 177.147 177.300 -0.089 0.000 1.195 73 P CA 0.660 63.764 63.100 0.006 0.000 0.768 73 P CB 0.388 32.087 31.700 -0.001 0.000 0.838 74 Q N -1.473 118.295 119.800 -0.053 0.000 2.481 74 Q HA -0.163 4.176 4.340 -0.000 0.000 0.258 74 Q C -0.325 175.582 176.000 -0.155 0.000 0.961 74 Q CA 1.275 57.030 55.803 -0.080 0.000 1.121 74 Q CB -2.918 25.778 28.738 -0.070 0.000 1.503 74 Q HN 0.470 nan 8.270 nan 0.000 0.544 75 T N 0.100 114.544 114.554 -0.183 0.000 2.919 75 T HA 0.109 4.459 4.350 -0.000 0.000 0.302 75 T C 0.936 175.523 174.700 -0.188 0.000 1.031 75 T CA -0.166 61.747 62.100 -0.311 0.000 1.127 75 T CB 0.713 69.262 68.868 -0.532 0.000 0.952 75 T HN 0.094 nan 8.240 nan 0.000 0.540 76 D N 0.744 121.027 120.400 -0.196 0.000 2.324 76 D HA 0.178 4.817 4.640 -0.000 0.000 0.212 76 D C 0.391 176.649 176.300 -0.070 0.000 0.984 76 D CA 0.560 54.508 54.000 -0.087 0.000 0.885 76 D CB 0.706 41.475 40.800 -0.051 0.000 0.996 76 D HN 0.289 nan 8.370 nan 0.000 0.505 77 V N 0.279 120.096 119.914 -0.161 0.000 3.077 77 V HA 0.381 4.500 4.120 -0.000 0.000 0.299 77 V C -1.938 174.016 176.094 -0.234 0.000 1.276 77 V CA -0.781 61.470 62.300 -0.081 0.000 0.993 77 V CB 2.092 33.901 31.823 -0.024 0.000 1.076 77 V HN -0.190 nan 8.190 nan 0.000 0.434 78 F N 5.288 125.225 119.950 -0.022 0.000 2.450 78 F HA 0.664 5.190 4.527 -0.000 0.000 0.332 78 F C 0.099 175.881 175.800 -0.029 0.000 1.093 78 F CA -0.688 57.297 58.000 -0.025 0.000 1.003 78 F CB 1.879 40.856 39.000 -0.039 0.000 1.151 78 F HN 0.264 nan 8.300 nan 0.000 0.474 79 L N 5.011 126.310 121.223 0.127 0.000 2.265 79 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 79 L C -0.512 176.409 176.870 0.086 0.000 1.033 79 L CA -0.391 54.476 54.840 0.046 0.000 0.814 79 L CB 0.899 42.918 42.059 -0.068 0.000 1.203 79 L HN 0.506 nan 8.230 nan 0.000 0.423 80 I N 2.872 123.499 120.570 0.095 0.000 2.304 80 I HA 0.247 4.416 4.170 -0.000 0.000 0.291 80 I C -0.182 175.986 176.117 0.085 0.000 1.018 80 I CA -0.195 61.148 61.300 0.073 0.000 1.260 80 I CB 1.154 39.245 38.000 0.151 0.000 1.390 80 I HN 0.627 nan 8.210 nan 0.000 0.475 81 C N 6.595 125.898 119.300 0.004 0.000 2.397 81 C HA 0.778 5.238 4.460 -0.000 0.000 0.343 81 C C -0.242 174.843 174.990 0.158 0.000 1.188 81 C CA -0.655 58.370 59.018 0.011 0.000 1.992 81 C CB 0.809 28.510 27.740 -0.066 0.000 2.358 81 C HN 0.703 nan 8.230 nan 0.000 0.518 82 F N -0.285 119.721 119.950 0.093 0.000 2.631 82 F HA 0.682 5.209 4.527 -0.000 0.000 0.308 82 F C -0.465 175.400 175.800 0.108 0.000 1.097 82 F CA -0.711 57.376 58.000 0.146 0.000 0.952 82 F CB 0.935 40.099 39.000 0.273 0.000 1.307 82 F HN 0.440 nan 8.300 nan 0.000 0.450 83 S N 2.057 117.886 115.700 0.215 0.000 2.545 83 S HA 0.398 4.868 4.470 -0.000 0.000 0.275 83 S C 0.682 175.402 174.600 0.200 0.000 1.299 83 S CA -0.685 57.563 58.200 0.081 0.000 1.048 83 S CB 0.648 63.909 63.200 0.102 0.000 0.938 83 S HN 0.795 nan 8.310 nan 0.000 0.496 84 L N 4.473 125.716 121.223 0.033 0.000 2.465 84 L HA 0.032 4.372 4.340 -0.000 0.000 0.224 84 L C 1.535 178.463 176.870 0.096 0.000 1.145 84 L CA 0.387 55.294 54.840 0.111 0.000 0.834 84 L CB -0.196 41.875 42.059 0.021 0.000 0.944 84 L HN 0.753 nan 8.230 nan 0.000 0.451 85 V N -5.736 114.226 119.914 0.081 0.000 3.376 85 V HA 0.235 4.355 4.120 -0.000 0.000 0.313 85 V C 0.568 176.715 176.094 0.088 0.000 1.393 85 V CA -0.245 62.095 62.300 0.067 0.000 1.125 85 V CB 0.428 32.274 31.823 0.039 0.000 1.037 85 V HN 0.173 nan 8.190 nan 0.000 0.440 86 S N 1.298 117.081 115.700 0.138 0.000 2.542 86 S HA 0.570 5.040 4.470 -0.000 0.000 0.245 86 S C -1.810 172.909 174.600 0.198 0.000 1.325 86 S CA -0.945 57.346 58.200 0.153 0.000 1.176 86 S CB 1.693 64.990 63.200 0.161 0.000 1.045 86 S HN 0.255 nan 8.310 nan 0.000 0.481 87 P HA -0.024 nan 4.420 nan 0.000 0.219 87 P C 1.380 178.790 177.300 0.184 0.000 1.146 87 P CA 0.976 64.185 63.100 0.182 0.000 0.808 87 P CB 0.153 31.928 31.700 0.125 0.000 0.779 88 A N 0.279 123.186 122.820 0.145 0.000 1.902 88 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 88 A C 2.385 180.065 177.584 0.159 0.000 1.181 88 A CA 2.311 54.421 52.037 0.122 0.000 0.623 88 A CB -1.576 17.488 19.000 0.105 0.000 0.818 88 A HN 0.351 nan 8.150 nan 0.000 0.443 89 S N -1.424 114.412 115.700 0.226 0.000 2.428 89 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 89 S C 1.784 176.584 174.600 0.332 0.000 1.014 89 S CA 1.251 59.635 58.200 0.307 0.000 0.957 89 S CB -0.600 62.805 63.200 0.341 0.000 0.784 89 S HN 0.499 nan 8.310 nan 0.000 0.499 90 F N 2.712 122.685 119.950 0.039 0.000 2.128 90 F HA 0.126 4.652 4.527 -0.001 0.000 0.295 90 F C 2.250 177.935 175.800 -0.192 0.000 1.100 90 F CA 1.454 59.263 58.000 -0.319 0.000 1.260 90 F CB -0.694 38.015 39.000 -0.486 0.000 1.009 90 F HN 0.207 nan 8.300 nan 0.000 0.476 91 E N -0.025 120.074 120.200 -0.168 0.000 2.085 91 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 91 E C 1.763 178.275 176.600 -0.148 0.000 0.994 91 E CA 1.314 57.578 56.400 -0.227 0.000 0.801 91 E CB -0.320 29.328 29.700 -0.087 0.000 0.743 91 E HN 0.423 nan 8.360 nan 0.000 0.453 92 N N 0.465 119.155 118.700 -0.017 0.000 2.459 92 N HA -0.086 4.653 4.740 -0.000 0.000 0.181 92 N C 1.791 177.355 175.510 0.090 0.000 1.046 92 N CA 0.346 53.395 53.050 -0.002 0.000 0.904 92 N CB 0.063 38.590 38.487 0.066 0.000 0.964 92 N HN 0.013 nan 8.380 nan 0.000 0.444 93 V N 1.174 121.193 119.914 0.175 0.000 2.278 93 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 93 V C 2.535 178.681 176.094 0.087 0.000 1.062 93 V CA 1.753 64.181 62.300 0.214 0.000 1.038 93 V CB -0.352 31.481 31.823 0.017 0.000 0.646 93 V HN 0.340 nan 8.190 nan 0.000 0.447 94 R N -0.672 119.785 120.500 -0.072 0.000 2.112 94 R HA 0.067 4.406 4.340 -0.000 0.000 0.216 94 R C 2.283 178.564 176.300 -0.033 0.000 1.080 94 R CA 1.124 57.197 56.100 -0.044 0.000 0.996 94 R CB -0.206 30.003 30.300 -0.152 0.000 0.902 94 R HN 0.477 nan 8.270 nan 0.000 0.449 95 A N 0.961 123.725 122.820 -0.094 0.000 1.898 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 95 A C 1.963 179.443 177.584 -0.173 0.000 1.181 95 A CA 1.541 53.507 52.037 -0.119 0.000 0.620 95 A CB -0.085 18.840 19.000 -0.125 0.000 0.819 95 A HN 0.296 nan 8.150 nan 0.000 0.442 96 K N -2.589 117.651 120.400 -0.267 0.000 2.354 96 K HA 0.094 4.414 4.320 -0.000 0.000 0.210 96 K C 1.704 178.089 176.600 -0.359 0.000 1.184 96 K CA 0.152 56.153 56.287 -0.476 0.000 0.880 96 K CB -0.221 31.725 32.500 -0.923 0.000 1.328 96 K HN 0.477 nan 8.250 nan 0.000 0.466 97 W N 0.022 121.356 121.300 0.056 0.000 2.443 97 W HA -0.075 4.585 4.660 -0.000 0.000 0.296 97 W C 2.083 178.625 176.519 0.038 0.000 1.202 97 W CA 0.504 57.887 57.345 0.063 0.000 1.312 97 W CB -0.370 29.148 29.460 0.096 0.000 1.120 97 W HN 0.174 nan 8.180 nan 0.000 0.536 98 Y N 1.929 122.303 120.300 0.123 0.000 2.089 98 Y HA -0.142 4.408 4.550 -0.001 0.000 0.282 98 Y C -0.758 175.118 175.900 -0.039 0.000 1.139 98 Y CA 1.238 59.343 58.100 0.008 0.000 1.123 98 Y CB -2.009 36.442 38.460 -0.016 0.000 0.980 98 Y HN -0.217 nan 8.280 nan 0.000 0.493 99 P HA -0.215 nan 4.420 nan 0.000 0.215 99 P C 1.465 178.664 177.300 -0.169 0.000 1.157 99 P CA 2.571 65.489 63.100 -0.304 0.000 0.874 99 P CB -0.144 31.442 31.700 -0.190 0.000 0.790 100 E N -0.398 119.770 120.200 -0.054 0.000 2.023 100 E HA -0.182 4.167 4.350 -0.000 0.000 0.196 100 E C 1.895 178.558 176.600 0.105 0.000 1.003 100 E CA 1.502 57.963 56.400 0.102 0.000 0.809 100 E CB -0.650 29.165 29.700 0.193 0.000 0.755 100 E HN -0.125 nan 8.360 nan 0.000 0.449 101 V N 0.826 120.661 119.914 -0.131 0.000 2.287 101 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 101 V C 2.610 178.458 176.094 -0.409 0.000 1.053 101 V CA 2.163 64.125 62.300 -0.563 0.000 1.027 101 V CB -0.540 30.783 31.823 -0.832 0.000 0.646 101 V HN 0.215 nan 8.190 nan 0.000 0.447 102 R N -0.752 119.552 120.500 -0.326 0.000 2.189 102 R HA -0.106 4.234 4.340 -0.000 0.000 0.218 102 R C 2.152 178.317 176.300 -0.225 0.000 1.074 102 R CA 1.369 57.277 56.100 -0.320 0.000 0.991 102 R CB -0.850 29.143 30.300 -0.513 0.000 0.883 102 R HN 0.766 nan 8.270 nan 0.000 0.457 103 H N -1.294 117.626 119.070 -0.249 0.000 2.357 103 H HA -0.052 4.503 4.556 -0.000 0.000 0.301 103 H C 1.202 176.376 175.328 -0.257 0.000 1.082 103 H CA 2.347 58.243 56.048 -0.253 0.000 1.342 103 H CB -0.006 29.592 29.762 -0.274 0.000 1.389 103 H HN 0.402 nan 8.280 nan 0.000 0.511 104 H N -2.178 116.799 119.070 -0.156 0.000 2.497 104 H HA 0.271 4.826 4.556 -0.001 0.000 0.282 104 H C 0.201 175.467 175.328 -0.102 0.000 1.003 104 H CA 0.898 56.879 56.048 -0.112 0.000 1.307 104 H CB 0.558 30.418 29.762 0.164 0.000 1.437 104 H HN 0.188 nan 8.280 nan 0.000 0.544 105 C N 1.163 120.433 119.300 -0.049 0.000 3.418 105 C HA 0.191 4.651 4.460 -0.000 0.000 0.238 105 C C -1.618 173.292 174.990 -0.133 0.000 1.205 105 C CA -1.269 57.731 59.018 -0.029 0.000 1.376 105 C CB 1.193 28.980 27.740 0.078 0.000 1.826 105 C HN 0.314 nan 8.230 nan 0.000 0.513 106 P HA -0.105 nan 4.420 nan 0.000 0.219 106 P C 0.479 177.445 177.300 -0.556 0.000 1.146 106 P CA 1.631 64.457 63.100 -0.457 0.000 0.808 106 P CB 0.075 31.390 31.700 -0.642 0.000 0.779 107 H N -3.930 115.149 119.070 0.014 0.000 2.785 107 H HA 0.234 4.789 4.556 -0.000 0.000 0.268 107 H C -0.069 175.294 175.328 0.057 0.000 1.153 107 H CA -0.158 55.909 56.048 0.032 0.000 1.111 107 H CB -0.055 29.721 29.762 0.023 0.000 1.633 107 H HN -0.112 nan 8.280 nan 0.000 0.576 108 T N 4.263 118.907 114.554 0.150 0.000 2.851 108 T HA 0.123 4.473 4.350 -0.000 0.000 0.298 108 T C -2.306 172.504 174.700 0.184 0.000 0.977 108 T CA -1.357 60.854 62.100 0.186 0.000 1.126 108 T CB 1.025 70.073 68.868 0.299 0.000 0.916 108 T HN 0.108 nan 8.240 nan 0.000 0.529 109 P HA 0.222 nan 4.420 nan 0.000 0.267 109 P C -0.658 176.745 177.300 0.172 0.000 1.205 109 P CA 0.004 63.183 63.100 0.131 0.000 0.765 109 P CB 0.322 32.075 31.700 0.088 0.000 0.828 110 I N 3.489 124.143 120.570 0.140 0.000 2.404 110 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 110 I C 0.043 176.216 176.117 0.094 0.000 0.992 110 I CA -0.952 60.434 61.300 0.144 0.000 1.149 110 I CB 1.319 39.390 38.000 0.119 0.000 1.315 110 I HN 0.081 nan 8.210 nan 0.000 0.446 111 L N 6.579 127.850 121.223 0.081 0.000 2.307 111 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 111 L C -0.549 176.365 176.870 0.073 0.000 1.023 111 L CA -0.448 54.419 54.840 0.045 0.000 0.810 111 L CB 1.590 43.634 42.059 -0.024 0.000 1.231 111 L HN 0.403 nan 8.230 nan 0.000 0.423 112 L N 4.963 126.262 121.223 0.126 0.000 2.265 112 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 112 L C -0.744 176.234 176.870 0.181 0.000 1.058 112 L CA 0.020 54.997 54.840 0.229 0.000 0.809 112 L CB 1.215 43.482 42.059 0.347 0.000 1.179 112 L HN 0.314 nan 8.230 nan 0.000 0.429 113 V N 4.663 124.620 119.914 0.072 0.000 2.448 113 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 113 V C 0.523 176.396 176.094 -0.370 0.000 1.025 113 V CA -0.481 61.726 62.300 -0.156 0.000 0.859 113 V CB 1.435 33.142 31.823 -0.194 0.000 0.988 113 V HN 0.897 nan 8.190 nan 0.000 0.431 114 G N 2.457 110.925 108.800 -0.553 0.000 2.335 114 G HA2 0.611 4.571 3.960 -0.000 0.000 0.316 114 G HA3 0.611 4.571 3.960 -0.000 0.000 0.316 114 G C -0.009 174.595 174.900 -0.494 0.000 1.129 114 G CA -0.166 44.379 45.100 -0.925 0.000 0.899 114 G HN 0.783 nan 8.290 nan 0.000 0.448 115 T N -0.827 113.475 114.554 -0.420 0.000 2.937 115 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 115 T C 0.371 174.998 174.700 -0.123 0.000 1.012 115 T CA -0.737 61.244 62.100 -0.198 0.000 0.997 115 T CB 1.327 70.119 68.868 -0.127 0.000 1.136 115 T HN 0.660 nan 8.240 nan 0.000 0.551 116 K N -0.120 120.245 120.400 -0.058 0.000 3.117 116 K HA -0.151 4.169 4.320 -0.000 0.000 0.269 116 K C 0.711 177.287 176.600 -0.041 0.000 1.098 116 K CA 0.398 56.665 56.287 -0.033 0.000 0.785 116 K CB -1.664 30.826 32.500 -0.017 0.000 1.242 116 K HN 0.493 nan 8.250 nan 0.000 0.491 117 L N 2.208 123.400 121.223 -0.052 0.000 2.129 117 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 117 L C 2.203 179.054 176.870 -0.032 0.000 1.087 117 L CA 2.599 57.414 54.840 -0.042 0.000 0.757 117 L CB -0.367 41.663 42.059 -0.048 0.000 0.896 117 L HN 0.445 nan 8.230 nan 0.000 0.434 118 D N -1.284 119.092 120.400 -0.040 0.000 2.310 118 D HA -0.225 4.415 4.640 -0.000 0.000 0.212 118 D C 1.873 178.152 176.300 -0.035 0.000 0.965 118 D CA 1.032 55.006 54.000 -0.043 0.000 0.879 118 D CB -0.235 40.526 40.800 -0.065 0.000 0.921 118 D HN 0.484 nan 8.370 nan 0.000 0.510 119 L N -0.253 120.954 121.223 -0.027 0.000 2.529 119 L HA 0.162 4.501 4.340 -0.000 0.000 0.223 119 L C 2.747 179.614 176.870 -0.005 0.000 1.113 119 L CA -0.183 54.647 54.840 -0.016 0.000 0.861 119 L CB -0.175 41.877 42.059 -0.010 0.000 1.012 119 L HN -0.081 nan 8.230 nan 0.000 0.461 120 R N 1.407 121.905 120.500 -0.003 0.000 2.105 120 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 120 R C 1.452 177.755 176.300 0.005 0.000 1.135 120 R CA 2.007 58.111 56.100 0.007 0.000 0.967 120 R CB -0.253 30.055 30.300 0.013 0.000 0.861 120 R HN 0.440 nan 8.270 nan 0.000 0.442 121 D N -0.220 120.179 120.400 -0.002 0.000 2.388 121 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 121 D C -0.580 175.717 176.300 -0.005 0.000 1.133 121 D CA -0.016 53.983 54.000 -0.002 0.000 0.831 121 D CB -0.074 40.722 40.800 -0.006 0.000 0.962 121 D HN 0.398 nan 8.370 nan 0.000 0.502 122 D N -0.664 119.733 120.400 -0.005 0.000 2.339 122 D HA 0.403 5.043 4.640 -0.000 0.000 0.241 122 D C 1.873 178.172 176.300 -0.001 0.000 1.183 122 D CA 0.421 54.417 54.000 -0.006 0.000 0.859 122 D CB 1.350 42.145 40.800 -0.009 0.000 1.067 122 D HN 0.165 nan 8.370 nan 0.000 0.484 123 K N 3.258 123.658 120.400 -0.001 0.000 2.034 123 K HA -0.246 4.073 4.320 -0.000 0.000 0.214 123 K C 1.525 178.127 176.600 0.004 0.000 1.051 123 K CA 2.251 58.539 56.287 0.002 0.000 0.931 123 K CB -1.015 31.485 32.500 0.000 0.000 0.715 123 K HN 0.626 nan 8.250 nan 0.000 0.446 124 D N -0.413 119.989 120.400 0.004 0.000 2.144 124 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 124 D C 2.107 178.413 176.300 0.010 0.000 0.984 124 D CA 1.815 55.819 54.000 0.007 0.000 0.834 124 D CB -0.513 40.291 40.800 0.006 0.000 0.955 124 D HN 0.519 nan 8.370 nan 0.000 0.465 125 T N 0.707 115.266 114.554 0.009 0.000 2.777 125 T HA -0.026 4.323 4.350 -0.000 0.000 0.266 125 T C 2.194 176.903 174.700 0.016 0.000 1.040 125 T CA 0.402 62.509 62.100 0.013 0.000 1.141 125 T CB -0.212 68.662 68.868 0.011 0.000 0.868 125 T HN 0.128 nan 8.240 nan 0.000 0.444 126 I N 1.671 122.249 120.570 0.013 0.000 2.194 126 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 126 I C 3.172 179.298 176.117 0.015 0.000 1.093 126 I CA 1.956 63.264 61.300 0.014 0.000 1.355 126 I CB -0.564 37.442 38.000 0.010 0.000 1.046 126 I HN 0.378 nan 8.210 nan 0.000 0.413 127 E N 1.181 121.388 120.200 0.013 0.000 2.106 127 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 127 E C 2.205 178.815 176.600 0.016 0.000 0.984 127 E CA 1.111 57.519 56.400 0.013 0.000 0.806 127 E CB -0.601 29.105 29.700 0.011 0.000 0.750 127 E HN 0.516 nan 8.360 nan 0.000 0.458 128 R N -0.429 120.082 120.500 0.018 0.000 2.090 128 R HA 0.137 4.477 4.340 -0.000 0.000 0.228 128 R C 2.645 178.960 176.300 0.024 0.000 1.110 128 R CA 1.127 57.240 56.100 0.021 0.000 0.973 128 R CB -0.402 29.912 30.300 0.024 0.000 0.869 128 R HN 0.361 nan 8.270 nan 0.000 0.440 129 L N 0.289 121.527 121.223 0.025 0.000 2.017 129 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 129 L C 2.786 179.671 176.870 0.025 0.000 1.073 129 L CA 1.328 56.185 54.840 0.028 0.000 0.745 129 L CB -0.376 41.701 42.059 0.030 0.000 0.894 129 L HN 0.123 nan 8.230 nan 0.000 0.432 130 R N 0.410 120.922 120.500 0.021 0.000 2.091 130 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 130 R C 1.783 178.093 176.300 0.017 0.000 1.136 130 R CA 1.970 58.080 56.100 0.018 0.000 0.959 130 R CB -0.207 30.102 30.300 0.015 0.000 0.856 130 R HN 0.274 nan 8.270 nan 0.000 0.437 131 D N -0.378 120.033 120.400 0.018 0.000 2.221 131 D HA -0.111 4.528 4.640 -0.000 0.000 0.204 131 D C 1.136 177.447 176.300 0.019 0.000 0.982 131 D CA 1.123 55.133 54.000 0.017 0.000 0.857 131 D CB 0.119 40.929 40.800 0.018 0.000 0.934 131 D HN 0.065 nan 8.370 nan 0.000 0.475 132 K N 0.169 120.583 120.400 0.022 0.000 2.469 132 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 132 K C 0.315 176.928 176.600 0.022 0.000 1.028 132 K CA -0.287 56.014 56.287 0.023 0.000 1.170 132 K CB -0.371 32.145 32.500 0.028 0.000 0.874 132 K HN 0.285 nan 8.250 nan 0.000 0.507 133 K N 0.348 120.760 120.400 0.020 0.000 3.096 133 K HA -0.203 4.117 4.320 -0.000 0.000 0.266 133 K C -0.298 176.316 176.600 0.022 0.000 1.043 133 K CA 0.472 56.770 56.287 0.019 0.000 0.758 133 K CB -1.843 30.667 32.500 0.016 0.000 1.260 133 K HN 0.305 nan 8.250 nan 0.000 0.481 134 L N -0.981 120.257 121.223 0.025 0.000 2.283 134 L HA 0.875 5.214 4.340 -0.000 0.000 0.259 134 L C -0.155 176.730 176.870 0.026 0.000 1.027 134 L CA -0.977 53.880 54.840 0.029 0.000 0.828 134 L CB 2.147 44.228 42.059 0.037 0.000 1.380 134 L HN 0.161 nan 8.230 nan 0.000 0.425 135 A N 0.330 123.166 122.820 0.026 0.000 2.593 135 A HA 0.872 5.192 4.320 -0.000 0.000 0.290 135 A C -2.864 174.732 177.584 0.020 0.000 1.126 135 A CA -1.398 50.651 52.037 0.021 0.000 0.695 135 A CB 1.387 20.396 19.000 0.016 0.000 1.290 135 A HN 0.379 nan 8.150 nan 0.000 0.414 136 P HA 0.220 nan 4.420 nan 0.000 0.268 136 P C -0.415 176.878 177.300 -0.013 0.000 1.208 136 P CA -0.152 62.958 63.100 0.016 0.000 0.777 136 P CB 0.169 31.882 31.700 0.021 0.000 0.875 137 I N 1.642 122.185 120.570 -0.045 0.000 2.598 137 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 137 I C 1.375 177.457 176.117 -0.058 0.000 1.140 137 I CA 0.272 61.472 61.300 -0.166 0.000 1.420 137 I CB -0.900 36.867 38.000 -0.389 0.000 1.387 137 I HN 0.394 nan 8.210 nan 0.000 0.553 138 T N 3.195 117.715 114.554 -0.056 0.000 2.849 138 T HA 0.161 4.511 4.350 -0.000 0.000 0.284 138 T C 1.170 175.914 174.700 0.073 0.000 1.004 138 T CA -0.258 61.862 62.100 0.034 0.000 1.021 138 T CB 0.902 69.791 68.868 0.034 0.000 1.013 138 T HN 0.533 nan 8.240 nan 0.000 0.527 139 Y N 2.709 123.048 120.300 0.065 0.000 2.114 139 Y HA 0.006 4.555 4.550 -0.000 0.000 0.282 139 Y C -0.878 175.046 175.900 0.040 0.000 1.165 139 Y CA 1.786 59.973 58.100 0.146 0.000 1.148 139 Y CB -1.438 37.108 38.460 0.144 0.000 0.972 139 Y HN 0.543 nan 8.280 nan 0.000 0.504 140 P HA -0.182 nan 4.420 nan 0.000 0.218 140 P C 1.133 178.355 177.300 -0.131 0.000 1.148 140 P CA 2.102 65.191 63.100 -0.018 0.000 0.822 140 P CB -0.086 31.645 31.700 0.053 0.000 0.784 141 Q N -0.940 118.787 119.800 -0.123 0.000 2.046 141 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 141 Q C 2.434 178.326 176.000 -0.180 0.000 0.975 141 Q CA 1.650 57.386 55.803 -0.113 0.000 0.836 141 Q CB -1.047 27.615 28.738 -0.128 0.000 0.896 141 Q HN 0.259 nan 8.270 nan 0.000 0.428 142 G N 1.095 109.613 108.800 -0.469 0.000 2.421 142 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 142 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 142 G C 1.387 175.607 174.900 -1.132 0.000 1.171 142 G CA 0.678 45.269 45.100 -0.849 0.000 0.775 142 G HN 0.240 nan 8.290 nan 0.000 0.543 143 L N 1.324 121.892 121.223 -1.093 0.000 2.042 143 L HA 0.094 4.434 4.340 -0.000 0.000 0.210 143 L C 3.084 179.769 176.870 -0.308 0.000 1.076 143 L CA 2.147 56.612 54.840 -0.625 0.000 0.749 143 L CB -0.567 41.225 42.059 -0.444 0.000 0.893 143 L HN 0.242 nan 8.230 nan 0.000 0.432 144 A N -1.012 121.668 122.820 -0.234 0.000 1.902 144 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 144 A C 2.307 179.806 177.584 -0.141 0.000 1.181 144 A CA 2.135 54.091 52.037 -0.136 0.000 0.623 144 A CB -0.681 18.267 19.000 -0.086 0.000 0.818 144 A HN 0.532 nan 8.150 nan 0.000 0.443 145 M N 0.316 119.831 119.600 -0.142 0.000 2.117 145 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 145 M C 2.139 178.332 176.300 -0.179 0.000 1.065 145 M CA 1.719 56.908 55.300 -0.184 0.000 1.114 145 M CB -0.706 31.788 32.600 -0.177 0.000 1.361 145 M HN 0.367 nan 8.290 nan 0.000 0.408 146 A N -0.007 122.721 122.820 -0.154 0.000 1.908 146 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 146 A C 2.310 179.829 177.584 -0.108 0.000 1.181 146 A CA 1.990 53.975 52.037 -0.085 0.000 0.627 146 A CB -0.666 18.329 19.000 -0.008 0.000 0.818 146 A HN 0.598 nan 8.150 nan 0.000 0.445 147 R N -0.915 119.518 120.500 -0.111 0.000 2.075 147 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 147 R C 2.290 178.518 176.300 -0.120 0.000 1.126 147 R CA 1.474 57.520 56.100 -0.091 0.000 0.963 147 R CB -0.250 30.008 30.300 -0.071 0.000 0.858 147 R HN 0.772 nan 8.270 nan 0.000 0.435 148 E N 1.427 121.536 120.200 -0.152 0.000 2.085 148 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 148 E C 1.744 178.176 176.600 -0.280 0.000 0.994 148 E CA 1.636 57.930 56.400 -0.176 0.000 0.801 148 E CB -0.111 29.480 29.700 -0.182 0.000 0.743 148 E HN 0.531 nan 8.360 nan 0.000 0.453 149 I N -3.583 116.734 120.570 -0.422 0.000 3.684 149 I HA 0.366 4.535 4.170 -0.000 0.000 0.304 149 I C 1.238 177.034 176.117 -0.534 0.000 1.278 149 I CA 0.510 61.279 61.300 -0.885 0.000 1.272 149 I CB 0.057 37.416 38.000 -1.067 0.000 1.029 149 I HN 0.218 nan 8.210 nan 0.000 0.458 150 G N 1.948 110.607 108.800 -0.235 0.000 2.182 150 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 150 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 150 G C 0.259 175.132 174.900 -0.045 0.000 1.042 150 G CA 0.450 45.497 45.100 -0.089 0.000 0.775 150 G HN 0.623 nan 8.290 nan 0.000 0.501 151 S N -1.427 114.237 115.700 -0.059 0.000 2.562 151 S HA 0.351 4.821 4.470 -0.000 0.000 0.281 151 S C 1.769 176.385 174.600 0.026 0.000 1.333 151 S CA 0.142 58.344 58.200 0.003 0.000 1.052 151 S CB 1.269 64.484 63.200 0.026 0.000 0.884 151 S HN 0.807 nan 8.310 nan 0.000 0.506 152 V N 3.552 123.491 119.914 0.042 0.000 3.041 152 V HA 0.189 4.309 4.120 -0.000 0.000 0.260 152 V C 0.732 176.853 176.094 0.045 0.000 1.105 152 V CA 1.175 63.500 62.300 0.041 0.000 1.125 152 V CB -0.763 31.085 31.823 0.042 0.000 0.730 152 V HN 0.783 nan 8.190 nan 0.000 0.479 153 K N -1.028 119.406 120.400 0.055 0.000 2.572 153 K HA 0.359 4.678 4.320 -0.000 0.000 0.263 153 K C -1.726 174.944 176.600 0.116 0.000 0.932 153 K CA -0.593 55.734 56.287 0.068 0.000 0.838 153 K CB 1.650 34.167 32.500 0.029 0.000 1.366 153 K HN -0.027 nan 8.250 nan 0.000 0.425 154 Y N 4.686 124.985 120.300 -0.001 0.000 2.331 154 Y HA 0.705 5.255 4.550 -0.000 0.000 0.338 154 Y C -1.561 174.347 175.900 0.012 0.000 0.992 154 Y CA -0.720 57.376 58.100 -0.008 0.000 1.121 154 Y CB 0.760 39.180 38.460 -0.066 0.000 1.184 154 Y HN 0.484 nan 8.280 nan 0.000 0.469 155 L N 5.565 126.405 121.223 -0.639 0.000 2.409 155 L HA 0.549 4.889 4.340 -0.000 0.000 0.262 155 L C -1.011 175.451 176.870 -0.681 0.000 0.992 155 L CA -0.941 53.579 54.840 -0.533 0.000 0.817 155 L CB 2.678 44.576 42.059 -0.269 0.000 1.350 155 L HN 0.570 nan 8.230 nan 0.000 0.411 156 E N 1.291 121.232 120.200 -0.431 0.000 2.199 156 E HA 0.627 4.977 4.350 -0.000 0.000 0.269 156 E C -1.239 175.253 176.600 -0.180 0.000 0.899 156 E CA -0.648 55.571 56.400 -0.302 0.000 0.772 156 E CB 2.439 32.047 29.700 -0.154 0.000 1.155 156 E HN 0.670 nan 8.360 nan 0.000 0.408 157 C N 0.007 119.212 119.300 -0.158 0.000 3.173 157 C HA 0.767 5.226 4.460 -0.000 0.000 0.310 157 C C -0.488 174.465 174.990 -0.062 0.000 1.306 157 C CA -0.926 58.037 59.018 -0.091 0.000 1.426 157 C CB 1.354 29.047 27.740 -0.077 0.000 1.800 157 C HN 0.610 nan 8.230 nan 0.000 0.470 158 S N 0.420 116.104 115.700 -0.027 0.000 2.456 158 S HA 0.631 5.101 4.470 -0.000 0.000 0.316 158 S C 0.891 175.515 174.600 0.040 0.000 1.089 158 S CA 0.249 58.444 58.200 -0.009 0.000 1.101 158 S CB 1.313 64.493 63.200 -0.033 0.000 0.995 158 S HN 1.774 nan 8.310 nan 0.000 0.468 159 A N 4.910 127.791 122.820 0.102 0.000 1.969 159 A HA 0.026 4.345 4.320 -0.000 0.000 0.218 159 A C 1.850 179.556 177.584 0.204 0.000 1.169 159 A CA 1.196 53.356 52.037 0.206 0.000 0.635 159 A CB -0.647 18.535 19.000 0.303 0.000 0.810 159 A HN 0.807 nan 8.150 nan 0.000 0.445 160 L N 0.327 121.552 121.223 0.003 0.000 1.976 160 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 160 L C 2.749 179.512 176.870 -0.178 0.000 1.071 160 L CA 3.007 57.622 54.840 -0.376 0.000 0.746 160 L CB -0.880 40.840 42.059 -0.565 0.000 0.890 160 L HN 0.519 nan 8.230 nan 0.000 0.432 161 T N -4.143 110.347 114.554 -0.107 0.000 3.067 161 T HA -0.027 4.323 4.350 -0.000 0.000 0.261 161 T C 1.055 175.744 174.700 -0.018 0.000 1.110 161 T CA 0.675 62.736 62.100 -0.065 0.000 1.113 161 T CB -0.128 68.704 68.868 -0.059 0.000 0.917 161 T HN 0.600 nan 8.240 nan 0.000 0.499 162 Q N -0.661 119.146 119.800 0.012 0.000 2.385 162 Q HA -0.177 4.163 4.340 -0.000 0.000 0.215 162 Q C 0.298 176.317 176.000 0.032 0.000 0.671 162 Q CA 0.522 56.352 55.803 0.045 0.000 1.335 162 Q CB -1.545 27.223 28.738 0.049 0.000 1.425 162 Q HN 0.623 nan 8.270 nan 0.000 0.781 163 R N 0.661 121.165 120.500 0.006 0.000 2.458 163 R HA 0.190 4.530 4.340 -0.000 0.000 0.303 163 R C 1.307 177.602 176.300 -0.007 0.000 1.013 163 R CA 1.553 57.650 56.100 -0.005 0.000 1.026 163 R CB -0.077 30.210 30.300 -0.021 0.000 0.948 163 R HN 0.436 nan 8.270 nan 0.000 0.417 164 G N 3.612 112.408 108.800 -0.005 0.000 2.189 164 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 164 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 164 G C 0.492 175.390 174.900 -0.004 0.000 0.975 164 G CA 0.440 45.529 45.100 -0.019 0.000 0.644 164 G HN 0.586 nan 8.290 nan 0.000 0.537 165 L N 0.987 122.238 121.223 0.047 0.000 2.023 165 L HA 0.271 4.610 4.340 -0.000 0.000 0.205 165 L C 2.649 179.628 176.870 0.183 0.000 1.073 165 L CA 3.109 58.018 54.840 0.115 0.000 0.745 165 L CB -0.644 41.511 42.059 0.160 0.000 0.900 165 L HN 0.363 nan 8.230 nan 0.000 0.435 166 K N -1.380 119.135 120.400 0.191 0.000 2.103 166 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 166 K C 1.801 178.479 176.600 0.130 0.000 1.048 166 K CA 1.910 58.337 56.287 0.232 0.000 0.930 166 K CB -0.219 32.404 32.500 0.204 0.000 0.716 166 K HN 0.400 nan 8.250 nan 0.000 0.444 167 T N 0.679 115.267 114.554 0.057 0.000 2.788 167 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 167 T C 1.810 176.473 174.700 -0.063 0.000 1.044 167 T CA 1.300 63.403 62.100 0.005 0.000 1.139 167 T CB -0.175 68.685 68.868 -0.013 0.000 0.867 167 T HN 0.020 nan 8.240 nan 0.000 0.454 168 V N 0.797 120.629 119.914 -0.135 0.000 2.282 168 V HA -0.196 3.923 4.120 -0.000 0.000 0.249 168 V C 2.065 177.886 176.094 -0.455 0.000 1.057 168 V CA 1.881 63.973 62.300 -0.348 0.000 1.032 168 V CB -0.664 30.837 31.823 -0.537 0.000 0.645 168 V HN 0.470 nan 8.190 nan 0.000 0.447 169 F N -0.230 119.547 119.950 -0.288 0.000 2.270 169 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 169 F C 2.212 177.936 175.800 -0.127 0.000 1.087 169 F CA 1.106 58.918 58.000 -0.314 0.000 1.365 169 F CB -0.584 37.939 39.000 -0.794 0.000 1.056 169 F HN 0.152 nan 8.300 nan 0.000 0.506 170 D N 0.427 120.878 120.400 0.085 0.000 2.116 170 D HA -0.165 4.474 4.640 -0.000 0.000 0.193 170 D C 2.144 178.460 176.300 0.026 0.000 0.998 170 D CA 1.341 55.384 54.000 0.071 0.000 0.836 170 D CB -0.271 40.568 40.800 0.064 0.000 0.951 170 D HN 0.174 nan 8.370 nan 0.000 0.449 171 E N 0.319 120.508 120.200 -0.018 0.000 2.072 171 E HA -0.069 4.280 4.350 -0.000 0.000 0.191 171 E C 2.110 178.692 176.600 -0.029 0.000 0.985 171 E CA 0.819 57.203 56.400 -0.027 0.000 0.801 171 E CB -0.341 29.329 29.700 -0.050 0.000 0.750 171 E HN 0.232 nan 8.360 nan 0.000 0.452 172 A N 1.269 124.051 122.820 -0.064 0.000 1.883 172 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 172 A C 2.351 179.941 177.584 0.010 0.000 1.186 172 A CA 1.334 53.342 52.037 -0.047 0.000 0.624 172 A CB -0.707 18.232 19.000 -0.103 0.000 0.822 172 A HN 0.182 nan 8.150 nan 0.000 0.444 173 I N -1.328 119.265 120.570 0.039 0.000 2.179 173 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 173 I C 2.774 178.915 176.117 0.040 0.000 1.088 173 I CA 1.346 62.680 61.300 0.056 0.000 1.357 173 I CB -0.361 37.688 38.000 0.081 0.000 1.051 173 I HN 0.277 nan 8.210 nan 0.000 0.409 174 R N 0.736 121.256 120.500 0.033 0.000 2.105 174 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 174 R C 2.336 178.650 176.300 0.024 0.000 1.135 174 R CA 1.626 57.742 56.100 0.028 0.000 0.967 174 R CB -0.374 29.940 30.300 0.023 0.000 0.861 174 R HN 0.405 nan 8.270 nan 0.000 0.442 175 A N -0.061 122.771 122.820 0.021 0.000 2.019 175 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 175 A C 2.150 179.751 177.584 0.028 0.000 1.164 175 A CA 1.318 53.369 52.037 0.024 0.000 0.644 175 A CB -0.088 18.925 19.000 0.022 0.000 0.805 175 A HN 0.170 nan 8.150 nan 0.000 0.449 176 V N -0.807 119.123 119.914 0.027 0.000 2.492 176 V HA -0.012 4.108 4.120 -0.000 0.000 0.241 176 V C 2.231 178.341 176.094 0.026 0.000 1.041 176 V CA 1.345 63.661 62.300 0.026 0.000 1.057 176 V CB -0.386 31.452 31.823 0.025 0.000 0.711 176 V HN 0.523 nan 8.190 nan 0.000 0.468 177 L N -0.303 120.937 121.223 0.028 0.000 2.463 177 L HA 0.482 4.822 4.340 -0.000 0.000 0.219 177 L C 1.222 178.107 176.870 0.025 0.000 1.088 177 L CA 0.763 55.619 54.840 0.027 0.000 0.849 177 L CB -0.487 41.591 42.059 0.031 0.000 1.012 177 L HN 0.544 nan 8.230 nan 0.000 0.468 178 G N 0.000 108.815 108.800 0.025 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 178 G CA 0.000 45.114 45.100 0.023 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925