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 1yb3_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKEVHELLNR IWGDIFELRE ELKEELKGFT VEEVSEVFNA YLYIDGKWEE DATA SEQUENCE XKYPHPAFAV KPGGEVGATP QGFYFVFAFP KEELSKEFIE DVIRAFEKLF DATA SEQUENCE IYGAENFLED FYNFEHPISG DEVWDRIVNS DEEXINFEVD LGFDKEEVKR DATA SEQUENCE EIKRFIELAR RYNLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.888 176.870 0.031 0.000 1.165 3 L CA 0.000 54.844 54.840 0.006 0.000 0.813 3 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 4 K N 0.991 121.404 120.400 0.021 0.000 2.057 4 K HA -0.031 4.288 4.320 -0.002 0.000 0.207 4 K C 2.091 178.731 176.600 0.068 0.000 1.049 4 K CA 2.457 58.770 56.287 0.045 0.000 0.931 4 K CB -0.695 31.817 32.500 0.021 0.000 0.714 4 K HN 0.692 nan 8.250 nan 0.000 0.440 5 E N -0.227 119.993 120.200 0.033 0.000 2.072 5 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 5 E C 2.147 178.754 176.600 0.012 0.000 0.985 5 E CA 1.601 58.010 56.400 0.015 0.000 0.801 5 E CB -0.892 28.809 29.700 0.001 0.000 0.750 5 E HN 0.374 nan 8.360 nan 0.000 0.452 6 V N 0.635 120.564 119.914 0.025 0.000 2.358 6 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 6 V C 2.542 178.663 176.094 0.044 0.000 1.047 6 V CA 2.092 64.404 62.300 0.020 0.000 1.035 6 V CB -0.575 31.256 31.823 0.013 0.000 0.658 6 V HN 0.816 nan 8.190 nan 0.000 0.452 7 H N 0.884 119.941 119.070 -0.022 0.000 2.319 7 H HA -0.192 4.363 4.556 -0.002 0.000 0.299 7 H C 2.247 177.569 175.328 -0.010 0.000 1.092 7 H CA 2.391 58.428 56.048 -0.017 0.000 1.302 7 H CB -0.054 29.697 29.762 -0.020 0.000 1.373 7 H HN 0.517 nan 8.280 nan 0.000 0.497 8 E N -0.534 119.622 120.200 -0.072 0.000 2.085 8 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 8 E C 2.137 178.653 176.600 -0.139 0.000 0.994 8 E CA 1.194 57.518 56.400 -0.127 0.000 0.801 8 E CB -0.041 29.632 29.700 -0.044 0.000 0.743 8 E HN 0.319 nan 8.360 nan 0.000 0.453 9 L N 0.418 121.578 121.223 -0.106 0.000 2.056 9 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 9 L C 2.200 179.031 176.870 -0.065 0.000 1.078 9 L CA 1.416 56.177 54.840 -0.133 0.000 0.749 9 L CB -0.487 41.514 42.059 -0.096 0.000 0.901 9 L HN 0.161 nan 8.230 nan 0.000 0.433 10 L N -0.873 120.352 121.223 0.003 0.000 2.046 10 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 10 L C 2.264 179.241 176.870 0.177 0.000 1.077 10 L CA 0.941 55.873 54.840 0.152 0.000 0.747 10 L CB -0.610 41.498 42.059 0.081 0.000 0.896 10 L HN 0.348 nan 8.230 nan 0.000 0.432 11 N N 0.083 118.761 118.700 -0.037 0.000 2.223 11 N HA -0.186 4.553 4.740 -0.002 0.000 0.185 11 N C 1.887 177.426 175.510 0.048 0.000 1.016 11 N CA 1.024 54.062 53.050 -0.020 0.000 0.863 11 N CB -0.193 38.184 38.487 -0.184 0.000 0.983 11 N HN 0.287 nan 8.380 nan 0.000 0.429 12 R N 0.712 121.187 120.500 -0.042 0.000 2.066 12 R HA 0.037 4.376 4.340 -0.002 0.000 0.232 12 R C 2.179 178.447 176.300 -0.053 0.000 1.131 12 R CA 0.881 56.916 56.100 -0.108 0.000 0.955 12 R CB -0.234 29.871 30.300 -0.324 0.000 0.851 12 R HN 0.120 nan 8.270 nan 0.000 0.432 13 I N -0.403 120.162 120.570 -0.009 0.000 2.127 13 I HA -0.339 3.830 4.170 -0.002 0.000 0.241 13 I C 2.269 178.332 176.117 -0.090 0.000 1.075 13 I CA 1.479 62.773 61.300 -0.010 0.000 1.334 13 I CB -0.417 37.545 38.000 -0.064 0.000 1.040 13 I HN 0.383 nan 8.210 nan 0.000 0.405 14 W N 0.860 122.155 121.300 -0.008 0.000 2.409 14 W HA -0.040 4.619 4.660 -0.001 0.000 0.299 14 W C 2.531 179.069 176.519 0.032 0.000 1.203 14 W CA 1.307 58.619 57.345 -0.055 0.000 1.298 14 W CB -0.902 28.598 29.460 0.066 0.000 1.127 14 W HN 0.217 nan 8.180 nan 0.000 0.528 15 G N 0.511 109.517 108.800 0.344 0.000 2.440 15 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 15 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 15 G C 1.064 176.111 174.900 0.244 0.000 1.154 15 G CA 1.410 46.703 45.100 0.321 0.000 0.767 15 G HN 0.095 nan 8.290 nan 0.000 0.552 16 D N 0.405 120.909 120.400 0.173 0.000 2.144 16 D HA -0.072 4.567 4.640 -0.002 0.000 0.199 16 D C 2.468 178.940 176.300 0.287 0.000 0.984 16 D CA 0.360 54.504 54.000 0.241 0.000 0.834 16 D CB -0.046 40.876 40.800 0.203 0.000 0.955 16 D HN 0.205 nan 8.370 nan 0.000 0.465 17 I N 0.018 120.664 120.570 0.128 0.000 2.406 17 I HA -0.151 4.018 4.170 -0.002 0.000 0.249 17 I C 1.928 178.056 176.117 0.020 0.000 1.122 17 I CA 0.639 61.994 61.300 0.092 0.000 1.431 17 I CB -0.857 37.088 38.000 -0.092 0.000 1.087 17 I HN -0.066 nan 8.210 nan 0.000 0.424 18 F N 1.490 121.516 119.950 0.127 0.000 2.134 18 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 18 F C 2.646 178.455 175.800 0.014 0.000 1.097 18 F CA 1.546 59.581 58.000 0.060 0.000 1.264 18 F CB -0.786 38.268 39.000 0.089 0.000 1.001 18 F HN 0.205 nan 8.300 nan 0.000 0.479 19 E N 0.268 120.607 120.200 0.232 0.000 2.047 19 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 19 E C 2.224 178.869 176.600 0.076 0.000 0.987 19 E CA 1.015 57.501 56.400 0.143 0.000 0.799 19 E CB -0.304 29.491 29.700 0.157 0.000 0.752 19 E HN 0.294 nan 8.360 nan 0.000 0.449 20 L N 1.555 122.839 121.223 0.103 0.000 2.093 20 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 20 L C 2.470 179.291 176.870 -0.081 0.000 1.085 20 L CA 1.520 56.396 54.840 0.059 0.000 0.755 20 L CB -0.546 41.599 42.059 0.142 0.000 0.904 20 L HN 0.061 nan 8.230 nan 0.000 0.435 21 R N -0.060 120.236 120.500 -0.339 0.000 2.083 21 R HA -0.228 4.111 4.340 -0.002 0.000 0.237 21 R C 2.189 178.239 176.300 -0.417 0.000 1.137 21 R CA 1.904 57.436 56.100 -0.946 0.000 0.951 21 R CB -0.405 29.287 30.300 -1.015 0.000 0.851 21 R HN 0.467 nan 8.270 nan 0.000 0.434 22 E N 0.846 120.934 120.200 -0.186 0.000 2.106 22 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 22 E C 1.718 178.281 176.600 -0.062 0.000 0.984 22 E CA 1.672 58.017 56.400 -0.092 0.000 0.806 22 E CB -0.030 29.651 29.700 -0.030 0.000 0.750 22 E HN 0.470 nan 8.360 nan 0.000 0.458 23 E N -0.164 120.007 120.200 -0.048 0.000 2.047 23 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 23 E C 2.139 178.729 176.600 -0.017 0.000 0.987 23 E CA 1.259 57.647 56.400 -0.020 0.000 0.799 23 E CB -0.145 29.549 29.700 -0.010 0.000 0.752 23 E HN 0.291 nan 8.360 nan 0.000 0.449 24 L N 0.827 122.036 121.223 -0.023 0.000 2.217 24 L HA -0.116 4.223 4.340 -0.002 0.000 0.211 24 L C 2.425 179.313 176.870 0.029 0.000 1.107 24 L CA 0.682 55.534 54.840 0.021 0.000 0.783 24 L CB -0.270 41.851 42.059 0.103 0.000 0.919 24 L HN 0.042 nan 8.230 nan 0.000 0.442 25 K N 1.160 121.547 120.400 -0.021 0.000 2.026 25 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 25 K C 1.826 178.443 176.600 0.027 0.000 1.048 25 K CA 1.674 57.962 56.287 0.001 0.000 0.929 25 K CB -0.051 32.424 32.500 -0.043 0.000 0.713 25 K HN 0.289 nan 8.250 nan 0.000 0.439 26 E N -0.133 120.075 120.200 0.013 0.000 2.072 26 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 26 E C 1.984 178.607 176.600 0.038 0.000 0.985 26 E CA 1.503 57.917 56.400 0.022 0.000 0.801 26 E CB 0.012 29.719 29.700 0.012 0.000 0.750 26 E HN 0.453 nan 8.360 nan 0.000 0.452 27 E N 0.412 120.636 120.200 0.039 0.000 2.102 27 E HA 0.017 4.366 4.350 -0.002 0.000 0.190 27 E C 0.696 177.347 176.600 0.084 0.000 0.971 27 E CA 0.283 56.711 56.400 0.047 0.000 0.821 27 E CB 0.235 29.951 29.700 0.026 0.000 0.777 27 E HN 0.138 nan 8.360 nan 0.000 0.460 28 L N 2.562 123.852 121.223 0.112 0.000 2.672 28 L HA 0.129 4.468 4.340 -0.002 0.000 0.238 28 L C -0.064 176.988 176.870 0.302 0.000 1.392 28 L CA -0.124 54.848 54.840 0.220 0.000 1.238 28 L CB -0.441 41.710 42.059 0.154 0.000 1.548 28 L HN -0.068 nan 8.230 nan 0.000 0.423 29 K N 0.648 121.162 120.400 0.189 0.000 2.401 29 K HA 0.248 4.567 4.320 -0.002 0.000 0.278 29 K C 1.166 177.817 176.600 0.085 0.000 1.018 29 K CA 0.725 57.084 56.287 0.121 0.000 0.981 29 K CB 0.822 33.362 32.500 0.066 0.000 0.933 29 K HN 0.515 nan 8.250 nan 0.000 0.477 30 G N 2.399 111.199 108.800 -0.001 0.000 2.213 30 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.236 30 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.236 30 G C -0.311 174.385 174.900 -0.339 0.000 0.991 30 G CA -0.469 44.519 45.100 -0.187 0.000 0.629 30 G HN 0.472 nan 8.290 nan 0.000 0.517 31 F N 1.615 121.603 119.950 0.065 0.000 2.469 31 F HA 0.601 5.127 4.527 -0.002 0.000 0.332 31 F C 0.709 176.558 175.800 0.082 0.000 1.103 31 F CA -0.573 57.480 58.000 0.089 0.000 0.979 31 F CB 2.086 41.158 39.000 0.119 0.000 1.137 31 F HN -0.105 nan 8.300 nan 0.000 0.463 32 T N 3.429 118.138 114.554 0.259 0.000 2.727 32 T HA 0.359 4.708 4.350 -0.002 0.000 0.295 32 T C -0.238 174.577 174.700 0.192 0.000 0.915 32 T CA -0.301 61.905 62.100 0.177 0.000 1.066 32 T CB 0.277 69.223 68.868 0.130 0.000 0.891 32 T HN 0.241 nan 8.240 nan 0.000 0.516 33 V N 5.328 125.340 119.914 0.163 0.000 2.347 33 V HA 0.296 4.415 4.120 -0.002 0.000 0.280 33 V C 0.440 176.611 176.094 0.129 0.000 1.021 33 V CA -0.859 61.546 62.300 0.174 0.000 0.847 33 V CB 1.237 33.146 31.823 0.144 0.000 0.990 33 V HN 0.763 nan 8.190 nan 0.000 0.444 34 E N 2.819 123.120 120.200 0.169 0.000 2.359 34 E HA 0.408 4.757 4.350 -0.002 0.000 0.255 34 E C -0.087 176.580 176.600 0.111 0.000 1.191 34 E CA -0.563 55.914 56.400 0.127 0.000 0.952 34 E CB 1.197 30.974 29.700 0.128 0.000 1.152 34 E HN 0.643 nan 8.360 nan 0.000 0.496 35 E N 0.059 120.318 120.200 0.097 0.000 2.374 35 E HA 0.168 4.517 4.350 -0.002 0.000 0.260 35 E C -0.433 176.262 176.600 0.159 0.000 1.101 35 E CA -0.444 56.011 56.400 0.092 0.000 0.907 35 E CB 1.047 30.805 29.700 0.096 0.000 1.014 35 E HN 0.071 nan 8.360 nan 0.000 0.427 36 V N 2.446 122.464 119.914 0.173 0.000 2.655 36 V HA 0.032 4.151 4.120 -0.002 0.000 0.300 36 V C 0.462 176.673 176.094 0.197 0.000 1.044 36 V CA 0.386 62.811 62.300 0.207 0.000 1.095 36 V CB 0.627 32.548 31.823 0.163 0.000 0.952 36 V HN 0.745 nan 8.190 nan 0.000 0.485 37 S N 4.036 119.822 115.700 0.143 0.000 2.704 37 S HA 0.678 5.147 4.470 -0.002 0.000 0.296 37 S C -1.040 173.605 174.600 0.075 0.000 1.138 37 S CA -1.025 57.252 58.200 0.129 0.000 0.875 37 S CB 2.369 65.635 63.200 0.109 0.000 1.151 37 S HN 0.575 nan 8.310 nan 0.000 0.500 38 E N 0.840 121.096 120.200 0.093 0.000 2.156 38 E HA 0.521 4.870 4.350 -0.002 0.000 0.279 38 E C -1.117 175.435 176.600 -0.081 0.000 0.965 38 E CA -0.633 55.762 56.400 -0.008 0.000 0.789 38 E CB 1.792 31.533 29.700 0.067 0.000 1.098 38 E HN 0.479 nan 8.360 nan 0.000 0.397 39 V N 4.713 124.422 119.914 -0.342 0.000 2.370 39 V HA 0.384 4.503 4.120 -0.002 0.000 0.283 39 V C -0.342 175.552 176.094 -0.333 0.000 1.023 39 V CA -0.564 61.562 62.300 -0.290 0.000 0.857 39 V CB 0.202 31.730 31.823 -0.493 0.000 0.985 39 V HN 0.474 nan 8.190 nan 0.000 0.443 40 F N 3.567 123.474 119.950 -0.072 0.000 2.470 40 F HA 0.519 5.045 4.527 -0.001 0.000 0.329 40 F C 1.147 176.910 175.800 -0.063 0.000 1.072 40 F CA -0.575 57.395 58.000 -0.049 0.000 0.989 40 F CB 1.295 40.284 39.000 -0.018 0.000 1.193 40 F HN 0.560 nan 8.300 nan 0.000 0.481 41 N N -0.646 118.094 118.700 0.068 0.000 2.878 41 N HA -0.181 4.558 4.740 -0.002 0.000 0.247 41 N C -0.467 175.008 175.510 -0.057 0.000 1.021 41 N CA 0.618 53.647 53.050 -0.035 0.000 0.873 41 N CB -1.502 37.000 38.487 0.025 0.000 1.128 41 N HN 0.648 nan 8.380 nan 0.000 0.571 42 A N -0.322 122.477 122.820 -0.035 0.000 2.351 42 A HA 0.546 4.865 4.320 -0.002 0.000 0.257 42 A C -0.018 177.523 177.584 -0.072 0.000 1.087 42 A CA -0.095 51.957 52.037 0.024 0.000 0.798 42 A CB 0.347 19.408 19.000 0.101 0.000 1.033 42 A HN 0.220 nan 8.150 nan 0.000 0.488 43 Y N 0.028 120.248 120.300 -0.134 0.000 2.419 43 Y HA 0.559 5.108 4.550 -0.002 0.000 0.328 43 Y C 0.452 176.361 175.900 0.015 0.000 1.162 43 Y CA -0.555 57.505 58.100 -0.067 0.000 1.174 43 Y CB 1.601 40.042 38.460 -0.033 0.000 1.228 43 Y HN 0.754 nan 8.280 nan 0.000 0.473 44 L N 0.274 121.636 121.223 0.231 0.000 2.350 44 L HA 0.596 4.935 4.340 -0.002 0.000 0.260 44 L C -1.827 175.132 176.870 0.149 0.000 1.015 44 L CA -1.205 53.738 54.840 0.173 0.000 0.821 44 L CB 1.926 43.952 42.059 -0.055 0.000 1.370 44 L HN 0.561 nan 8.230 nan 0.000 0.416 45 Y N 3.203 123.281 120.300 -0.370 0.000 2.556 45 Y HA 0.599 5.147 4.550 -0.002 0.000 0.352 45 Y C -0.560 175.157 175.900 -0.306 0.000 1.006 45 Y CA -0.431 57.249 58.100 -0.700 0.000 1.277 45 Y CB 0.336 38.078 38.460 -1.196 0.000 1.136 45 Y HN 0.438 nan 8.280 nan 0.000 0.523 46 I N 5.031 125.351 120.570 -0.417 0.000 2.406 46 I HA 0.221 4.390 4.170 -0.002 0.000 0.290 46 I C -0.453 175.437 176.117 -0.377 0.000 0.999 46 I CA -0.984 60.148 61.300 -0.280 0.000 1.124 46 I CB 1.540 39.455 38.000 -0.142 0.000 1.289 46 I HN 0.488 nan 8.210 nan 0.000 0.441 47 D N 5.349 125.578 120.400 -0.284 0.000 2.686 47 D HA -0.205 4.434 4.640 -0.002 0.000 0.235 47 D C 1.120 177.213 176.300 -0.345 0.000 1.160 47 D CA 1.596 55.454 54.000 -0.237 0.000 0.645 47 D CB -0.995 39.717 40.800 -0.146 0.000 1.039 47 D HN 1.211 nan 8.370 nan 0.000 0.423 48 G N -1.577 106.861 108.800 -0.603 0.000 2.143 48 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.249 48 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.249 48 G C 0.119 174.581 174.900 -0.730 0.000 0.981 48 G CA 0.733 45.475 45.100 -0.596 0.000 0.665 48 G HN 0.780 nan 8.290 nan 0.000 0.528 49 K N -0.855 118.976 120.400 -0.949 0.000 2.498 49 K HA 0.554 4.873 4.320 -0.002 0.000 0.254 49 K C -0.910 175.422 176.600 -0.447 0.000 0.933 49 K CA -0.843 55.148 56.287 -0.494 0.000 0.806 49 K CB 0.785 33.165 32.500 -0.199 0.000 1.301 49 K HN 0.562 nan 8.250 nan 0.000 0.432 50 W N 3.016 124.342 121.300 0.042 0.000 2.303 50 W HA 0.348 5.007 4.660 -0.002 0.000 0.318 50 W C 0.718 177.333 176.519 0.161 0.000 1.362 50 W CA -0.109 57.343 57.345 0.178 0.000 1.234 50 W CB 0.720 30.335 29.460 0.258 0.000 1.248 50 W HN 0.448 nan 8.180 nan 0.000 0.546 51 E N 2.523 122.923 120.200 0.334 0.000 2.256 51 E HA 0.154 4.503 4.350 -0.002 0.000 0.268 51 E C -0.603 175.860 176.600 -0.228 0.000 0.877 51 E CA -0.926 55.507 56.400 0.055 0.000 0.757 51 E CB 2.268 31.957 29.700 -0.018 0.000 1.183 51 E HN 0.524 nan 8.360 nan 0.000 0.418 55 Y N 3.214 123.572 120.300 0.097 0.000 2.300 55 Y HA 0.617 5.165 4.550 -0.002 0.000 0.328 55 Y C -2.418 173.442 175.900 -0.066 0.000 1.270 55 Y CA -2.460 55.695 58.100 0.090 0.000 1.352 55 Y CB -0.399 38.117 38.460 0.092 0.000 1.286 55 Y HN -0.190 nan 8.280 nan 0.000 0.536 56 P HA 0.146 nan 4.420 nan 0.000 0.277 56 P C -1.169 176.179 177.300 0.081 0.000 1.240 56 P CA 0.030 62.774 63.100 -0.593 0.000 0.798 56 P CB 1.172 32.303 31.700 -0.949 0.000 0.979 57 H N 0.109 119.100 119.070 -0.133 0.000 2.865 57 H HA 0.543 5.098 4.556 -0.002 0.000 0.372 57 H C -3.009 172.169 175.328 -0.251 0.000 1.173 57 H CA -2.776 53.144 56.048 -0.213 0.000 1.147 57 H CB 1.686 31.335 29.762 -0.189 0.000 1.805 57 H HN 0.151 nan 8.280 nan 0.000 0.553 58 P HA 0.432 nan 4.420 nan 0.000 0.284 58 P C -1.038 176.163 177.300 -0.165 0.000 1.253 58 P CA -0.201 62.688 63.100 -0.353 0.000 0.800 58 P CB 1.616 32.910 31.700 -0.677 0.000 0.961 59 A N 2.897 125.653 122.820 -0.108 0.000 2.604 59 A HA 0.799 5.118 4.320 -0.002 0.000 0.295 59 A C -1.515 176.085 177.584 0.026 0.000 1.067 59 A CA -0.631 51.349 52.037 -0.095 0.000 0.683 59 A CB 1.081 20.047 19.000 -0.055 0.000 1.281 59 A HN 0.506 nan 8.150 nan 0.000 0.407 60 F N -0.338 119.553 119.950 -0.098 0.000 2.578 60 F HA 0.851 5.377 4.527 -0.002 0.000 0.311 60 F C 0.166 175.921 175.800 -0.075 0.000 1.094 60 F CA -0.905 57.059 58.000 -0.060 0.000 0.923 60 F CB 1.321 40.298 39.000 -0.040 0.000 1.230 60 F HN 0.866 nan 8.300 nan 0.000 0.450 61 A N 2.089 124.961 122.820 0.087 0.000 2.425 61 A HA 0.618 4.937 4.320 -0.002 0.000 0.249 61 A C -0.708 176.914 177.584 0.064 0.000 1.084 61 A CA -0.470 51.566 52.037 -0.001 0.000 0.781 61 A CB 0.512 19.537 19.000 0.041 0.000 1.019 61 A HN 0.847 nan 8.150 nan 0.000 0.490 62 V N 4.175 124.056 119.914 -0.056 0.000 2.380 62 V HA 0.221 4.340 4.120 -0.002 0.000 0.286 62 V C -0.022 176.130 176.094 0.096 0.000 1.015 62 V CA -0.695 61.626 62.300 0.035 0.000 0.834 62 V CB 1.170 32.950 31.823 -0.073 0.000 1.009 62 V HN 0.932 nan 8.190 nan 0.000 0.428 63 K N 5.821 126.341 120.400 0.200 0.000 2.218 63 K HA 0.442 4.761 4.320 -0.002 0.000 0.276 63 K C -2.497 174.342 176.600 0.397 0.000 1.022 63 K CA -1.418 55.005 56.287 0.226 0.000 0.946 63 K CB 1.130 33.734 32.500 0.173 0.000 1.000 63 K HN 0.391 nan 8.250 nan 0.000 0.468 64 P HA 0.138 nan 4.420 nan 0.000 0.297 64 P C 0.224 177.675 177.300 0.253 0.000 1.319 64 P CA -0.158 63.097 63.100 0.258 0.000 0.810 64 P CB 1.325 33.170 31.700 0.241 0.000 0.947 65 G N 1.938 110.802 108.800 0.107 0.000 2.143 65 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.249 65 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.249 65 G C 0.382 175.181 174.900 -0.169 0.000 0.981 65 G CA -0.126 44.976 45.100 0.003 0.000 0.665 65 G HN 0.910 nan 8.290 nan 0.000 0.528 66 G N -0.811 107.797 108.800 -0.321 0.000 2.417 66 G HA2 0.695 4.654 3.960 -0.002 0.000 0.334 66 G HA3 0.695 4.654 3.960 -0.002 0.000 0.334 66 G C -0.727 173.837 174.900 -0.560 0.000 1.150 66 G CA 0.224 44.749 45.100 -0.959 0.000 0.923 66 G HN 0.582 nan 8.290 nan 0.000 0.485 67 E N 0.042 119.887 120.200 -0.591 0.000 2.308 67 E HA 0.531 4.880 4.350 -0.002 0.000 0.275 67 E C -1.600 174.666 176.600 -0.558 0.000 0.890 67 E CA -0.636 55.507 56.400 -0.429 0.000 0.754 67 E CB 2.552 32.143 29.700 -0.181 0.000 1.207 67 E HN 0.296 nan 8.360 nan 0.000 0.426 68 V N 2.807 122.201 119.914 -0.868 0.000 2.604 68 V HA 0.897 5.016 4.120 -0.002 0.000 0.305 68 V C 0.339 175.792 176.094 -1.068 0.000 1.043 68 V CA 0.030 61.727 62.300 -1.005 0.000 0.888 68 V CB 1.525 32.632 31.823 -1.194 0.000 0.995 68 V HN 0.830 nan 8.190 nan 0.000 0.429 69 G N 2.212 110.319 108.800 -1.155 0.000 2.619 69 G HA2 0.875 4.834 3.960 -0.002 0.000 0.305 69 G HA3 0.875 4.834 3.960 -0.002 0.000 0.305 69 G C -1.549 173.081 174.900 -0.449 0.000 1.330 69 G CA -0.048 44.627 45.100 -0.709 0.000 0.789 69 G HN 1.177 nan 8.290 nan 0.000 0.487 70 A N -0.727 122.032 122.820 -0.102 0.000 2.515 70 A HA 0.957 5.276 4.320 -0.002 0.000 0.298 70 A C -0.047 177.476 177.584 -0.102 0.000 1.059 70 A CA 0.287 52.252 52.037 -0.119 0.000 0.698 70 A CB 1.666 20.509 19.000 -0.262 0.000 1.289 70 A HN 1.946 nan 8.150 nan 0.000 0.404 71 T N -1.629 112.832 114.554 -0.154 0.000 2.858 71 T HA 0.702 5.051 4.350 -0.002 0.000 0.285 71 T C -2.463 172.212 174.700 -0.043 0.000 1.052 71 T CA -1.727 60.273 62.100 -0.167 0.000 1.009 71 T CB 1.279 69.992 68.868 -0.258 0.000 1.241 71 T HN 0.150 nan 8.240 nan 0.000 0.542 72 P HA -0.011 nan 4.420 nan 0.000 0.223 72 P C 1.309 178.693 177.300 0.141 0.000 1.144 72 P CA 0.963 64.149 63.100 0.143 0.000 0.783 72 P CB 0.021 31.786 31.700 0.109 0.000 0.771 73 Q N -1.317 118.474 119.800 -0.015 0.000 2.311 73 Q HA 0.199 4.538 4.340 -0.002 0.000 0.203 73 Q C 1.088 176.864 176.000 -0.372 0.000 0.954 73 Q CA 0.814 56.570 55.803 -0.078 0.000 0.885 73 Q CB 0.021 28.720 28.738 -0.065 0.000 0.963 73 Q HN 0.237 nan 8.270 nan 0.000 0.471 74 G N -0.393 107.947 108.800 -0.766 0.000 2.293 74 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.282 74 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.282 74 G C -1.271 173.168 174.900 -0.768 0.000 1.299 74 G CA -1.086 43.046 45.100 -1.614 0.000 1.018 74 G HN 0.058 nan 8.290 nan 0.000 0.478 75 F N 1.090 120.751 119.950 -0.482 0.000 2.450 75 F HA 0.644 5.170 4.527 -0.002 0.000 0.339 75 F C 0.846 176.598 175.800 -0.079 0.000 1.146 75 F CA 0.894 58.759 58.000 -0.226 0.000 1.267 75 F CB 0.678 39.594 39.000 -0.139 0.000 1.178 75 F HN 0.698 nan 8.300 nan 0.000 0.585 76 Y N 0.535 120.874 120.300 0.064 0.000 2.625 76 Y HA 0.729 5.278 4.550 -0.002 0.000 0.338 76 Y C -1.609 174.276 175.900 -0.026 0.000 1.123 76 Y CA -2.586 55.480 58.100 -0.056 0.000 1.046 76 Y CB 1.262 39.644 38.460 -0.130 0.000 1.299 76 Y HN 0.470 nan 8.280 nan 0.000 0.464 77 F N 0.646 120.536 119.950 -0.100 0.000 2.613 77 F HA 0.887 5.413 4.527 -0.002 0.000 0.314 77 F C -1.956 173.766 175.800 -0.131 0.000 1.075 77 F CA -1.555 56.285 58.000 -0.266 0.000 0.945 77 F CB 1.822 40.610 39.000 -0.353 0.000 1.310 77 F HN 0.629 nan 8.300 nan 0.000 0.467 78 V N 2.627 122.469 119.914 -0.120 0.000 2.851 78 V HA 0.672 4.791 4.120 -0.002 0.000 0.307 78 V C -2.130 173.748 176.094 -0.360 0.000 1.129 78 V CA -0.821 61.368 62.300 -0.185 0.000 0.932 78 V CB 2.025 33.817 31.823 -0.051 0.000 1.024 78 V HN 0.786 nan 8.190 nan 0.000 0.426 79 F N 4.367 124.185 119.950 -0.219 0.000 2.532 79 F HA 0.869 5.395 4.527 -0.001 0.000 0.321 79 F C 0.460 176.059 175.800 -0.334 0.000 1.089 79 F CA -0.187 57.634 58.000 -0.299 0.000 0.926 79 F CB 2.322 41.132 39.000 -0.317 0.000 1.168 79 F HN 0.720 nan 8.300 nan 0.000 0.459 80 A N 3.467 126.127 122.820 -0.267 0.000 2.317 80 A HA 0.850 5.169 4.320 -0.002 0.000 0.327 80 A C -1.613 175.757 177.584 -0.356 0.000 1.178 80 A CA -0.335 51.592 52.037 -0.183 0.000 0.817 80 A CB 0.368 19.324 19.000 -0.074 0.000 1.189 80 A HN 0.553 nan 8.150 nan 0.000 0.489 81 F N 1.432 121.558 119.950 0.292 0.000 2.565 81 F HA 0.536 5.062 4.527 -0.002 0.000 0.313 81 F C -2.402 173.493 175.800 0.158 0.000 1.091 81 F CA -2.495 55.626 58.000 0.202 0.000 0.915 81 F CB 1.961 41.052 39.000 0.152 0.000 1.208 81 F HN 0.289 nan 8.300 nan 0.000 0.453 82 P HA 0.068 nan 4.420 nan 0.000 0.268 82 P C 0.671 178.084 177.300 0.189 0.000 1.204 82 P CA -0.204 63.010 63.100 0.190 0.000 0.768 82 P CB 0.877 32.661 31.700 0.140 0.000 0.842 83 K N 3.935 124.425 120.400 0.149 0.000 2.074 83 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 83 K C 1.578 178.274 176.600 0.160 0.000 1.048 83 K CA 1.651 58.022 56.287 0.139 0.000 0.926 83 K CB -0.026 32.498 32.500 0.041 0.000 0.713 83 K HN 0.516 nan 8.250 nan 0.000 0.444 84 E N 0.484 120.752 120.200 0.114 0.000 2.338 84 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 84 E C 0.978 177.632 176.600 0.090 0.000 1.007 84 E CA 1.224 57.687 56.400 0.104 0.000 0.849 84 E CB -0.041 29.701 29.700 0.070 0.000 0.774 84 E HN 0.527 nan 8.360 nan 0.000 0.506 85 E N 0.502 120.744 120.200 0.071 0.000 2.385 85 E HA 0.143 4.492 4.350 -0.002 0.000 0.194 85 E C 0.701 177.254 176.600 -0.079 0.000 1.013 85 E CA -0.084 56.308 56.400 -0.012 0.000 0.866 85 E CB 0.256 29.932 29.700 -0.039 0.000 0.832 85 E HN 0.246 nan 8.360 nan 0.000 0.500 86 L N 0.431 121.670 121.223 0.028 0.000 2.469 86 L HA 0.274 4.613 4.340 -0.002 0.000 0.253 86 L C 0.460 177.277 176.870 -0.089 0.000 1.143 86 L CA -0.530 54.297 54.840 -0.022 0.000 0.804 86 L CB 1.030 43.253 42.059 0.272 0.000 1.214 86 L HN -0.035 nan 8.230 nan 0.000 0.476 87 S N -1.862 113.579 115.700 -0.431 0.000 2.565 87 S HA 0.239 4.708 4.470 -0.002 0.000 0.269 87 S C 0.086 173.949 174.600 -1.228 0.000 1.153 87 S CA -0.933 56.787 58.200 -0.799 0.000 0.835 87 S CB 1.813 64.814 63.200 -0.333 0.000 1.122 87 S HN 0.632 nan 8.310 nan 0.000 0.462 88 K N 0.759 120.236 120.400 -1.539 0.000 2.063 88 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 88 K C 1.531 177.833 176.600 -0.497 0.000 1.048 88 K CA 1.958 57.573 56.287 -1.120 0.000 0.928 88 K CB -0.256 31.762 32.500 -0.803 0.000 0.713 88 K HN 0.729 nan 8.250 nan 0.000 0.442 89 E N -0.289 119.700 120.200 -0.351 0.000 2.072 89 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 89 E C 1.888 178.323 176.600 -0.275 0.000 0.985 89 E CA 1.079 57.376 56.400 -0.172 0.000 0.801 89 E CB -0.211 29.504 29.700 0.025 0.000 0.750 89 E HN 0.333 nan 8.360 nan 0.000 0.452 90 F N 2.058 121.579 119.950 -0.716 0.000 2.095 90 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 90 F C 2.073 177.555 175.800 -0.529 0.000 1.104 90 F CA 1.129 58.494 58.000 -1.059 0.000 1.232 90 F CB -0.130 38.124 39.000 -1.244 0.000 0.987 90 F HN -0.094 nan 8.300 nan 0.000 0.475 91 I N 0.837 121.185 120.570 -0.371 0.000 2.163 91 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 91 I C 2.368 178.328 176.117 -0.263 0.000 1.085 91 I CA 1.461 62.635 61.300 -0.209 0.000 1.347 91 I CB -1.617 36.406 38.000 0.038 0.000 1.044 91 I HN 0.251 nan 8.210 nan 0.000 0.408 92 E N 0.829 120.890 120.200 -0.231 0.000 2.085 92 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 92 E C 1.800 178.271 176.600 -0.214 0.000 0.994 92 E CA 1.423 57.717 56.400 -0.178 0.000 0.801 92 E CB -0.299 29.325 29.700 -0.126 0.000 0.743 92 E HN 0.514 nan 8.360 nan 0.000 0.453 93 D N 0.425 120.658 120.400 -0.277 0.000 2.117 93 D HA -0.098 4.541 4.640 -0.002 0.000 0.198 93 D C 2.166 178.276 176.300 -0.317 0.000 0.982 93 D CA 0.628 54.471 54.000 -0.263 0.000 0.828 93 D CB -0.235 40.428 40.800 -0.228 0.000 0.967 93 D HN -0.010 nan 8.370 nan 0.000 0.464 94 V N 1.055 120.679 119.914 -0.484 0.000 2.427 94 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 94 V C 2.460 178.506 176.094 -0.079 0.000 1.051 94 V CA 0.990 63.119 62.300 -0.285 0.000 1.048 94 V CB -0.334 31.206 31.823 -0.471 0.000 0.666 94 V HN 0.203 nan 8.190 nan 0.000 0.456 95 I N -0.257 120.186 120.570 -0.212 0.000 2.264 95 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 95 I C 2.631 178.672 176.117 -0.128 0.000 1.111 95 I CA 1.628 62.770 61.300 -0.262 0.000 1.382 95 I CB -0.354 37.404 38.000 -0.404 0.000 1.060 95 I HN 0.233 nan 8.210 nan 0.000 0.418 96 R N 0.374 120.792 120.500 -0.137 0.000 2.236 96 R HA 0.055 4.394 4.340 -0.002 0.000 0.208 96 R C 2.162 178.358 176.300 -0.172 0.000 1.036 96 R CA 0.947 56.977 56.100 -0.117 0.000 1.001 96 R CB -0.145 30.088 30.300 -0.112 0.000 0.896 96 R HN 0.322 nan 8.270 nan 0.000 0.464 97 A N 0.205 122.867 122.820 -0.264 0.000 2.081 97 A HA 0.173 4.492 4.320 -0.002 0.000 0.214 97 A C 0.152 177.203 177.584 -0.888 0.000 1.158 97 A CA 0.490 52.169 52.037 -0.595 0.000 0.724 97 A CB 0.344 18.881 19.000 -0.772 0.000 0.826 97 A HN 0.080 nan 8.150 nan 0.000 0.463 98 F N -1.582 118.367 119.950 -0.003 0.000 2.576 98 F HA 0.430 4.957 4.527 -0.000 0.000 0.313 98 F C 0.947 176.720 175.800 -0.045 0.000 1.078 98 F CA -0.850 57.154 58.000 0.008 0.000 0.921 98 F CB 1.693 40.726 39.000 0.055 0.000 1.232 98 F HN 0.195 nan 8.300 nan 0.000 0.459 99 E N 1.640 121.889 120.200 0.082 0.000 2.011 99 E HA 0.023 4.372 4.350 -0.002 0.000 0.191 99 E C 0.105 176.459 176.600 -0.411 0.000 0.980 99 E CA 0.756 57.105 56.400 -0.085 0.000 0.814 99 E CB 0.180 29.830 29.700 -0.082 0.000 0.775 99 E HN 0.479 nan 8.360 nan 0.000 0.454 100 K N 1.466 121.494 120.400 -0.618 0.000 2.333 100 K HA 0.177 4.496 4.320 -0.002 0.000 0.241 100 K C -0.745 175.478 176.600 -0.628 0.000 1.193 100 K CA -0.333 55.123 56.287 -1.383 0.000 1.142 100 K CB 0.380 32.356 32.500 -0.873 0.000 1.731 100 K HN 0.073 nan 8.250 nan 0.000 0.344 101 L N 1.418 122.413 121.223 -0.379 0.000 2.309 101 L HA 0.530 4.869 4.340 -0.002 0.000 0.282 101 L C -1.199 175.685 176.870 0.023 0.000 1.036 101 L CA -0.232 54.622 54.840 0.022 0.000 0.806 101 L CB 0.495 42.671 42.059 0.195 0.000 1.220 101 L HN 0.157 nan 8.230 nan 0.000 0.429 102 F N 5.152 125.277 119.950 0.292 0.000 2.551 102 F HA 0.622 5.148 4.527 -0.001 0.000 0.316 102 F C -0.301 175.638 175.800 0.231 0.000 1.089 102 F CA -0.558 57.656 58.000 0.356 0.000 0.915 102 F CB 1.712 40.973 39.000 0.435 0.000 1.186 102 F HN 0.201 nan 8.300 nan 0.000 0.456 103 I N 3.834 124.647 120.570 0.404 0.000 2.447 103 I HA 0.435 4.604 4.170 -0.002 0.000 0.287 103 I C -1.358 174.910 176.117 0.251 0.000 1.023 103 I CA -0.938 60.385 61.300 0.038 0.000 1.083 103 I CB 1.632 39.618 38.000 -0.023 0.000 1.245 103 I HN 0.573 nan 8.210 nan 0.000 0.434 104 Y N 3.316 123.681 120.300 0.109 0.000 2.609 104 Y HA 0.858 5.407 4.550 -0.002 0.000 0.336 104 Y C 0.198 176.148 175.900 0.083 0.000 1.129 104 Y CA -1.125 56.993 58.100 0.031 0.000 1.040 104 Y CB 0.544 38.915 38.460 -0.150 0.000 1.310 104 Y HN 0.514 nan 8.280 nan 0.000 0.460 105 G N 0.674 109.586 108.800 0.186 0.000 2.735 105 G HA2 0.377 4.336 3.960 -0.002 0.000 0.192 105 G HA3 0.377 4.336 3.960 -0.002 0.000 0.192 105 G C 1.000 175.964 174.900 0.106 0.000 1.547 105 G CA -0.286 44.923 45.100 0.182 0.000 1.080 105 G HN 1.181 nan 8.290 nan 0.000 0.569 106 A N -1.174 121.650 122.820 0.007 0.000 1.940 106 A HA 0.084 4.403 4.320 -0.002 0.000 0.219 106 A C 0.997 178.527 177.584 -0.090 0.000 1.176 106 A CA 1.375 53.399 52.037 -0.021 0.000 0.631 106 A CB -0.219 18.753 19.000 -0.047 0.000 0.814 106 A HN 0.392 nan 8.150 nan 0.000 0.446 107 E N 0.079 120.118 120.200 -0.268 0.000 2.165 107 E HA 0.157 4.506 4.350 -0.002 0.000 0.266 107 E C -0.021 176.103 176.600 -0.793 0.000 0.889 107 E CA -0.539 55.545 56.400 -0.527 0.000 0.756 107 E CB 0.976 30.159 29.700 -0.860 0.000 1.131 107 E HN 0.519 nan 8.360 nan 0.000 0.411 108 N N 2.811 120.901 118.700 -1.017 0.000 2.166 108 N HA -0.210 4.529 4.740 -0.002 0.000 0.186 108 N C 1.497 175.941 175.510 -1.777 0.000 1.019 108 N CA 1.300 53.375 53.050 -1.624 0.000 0.856 108 N CB -0.690 36.525 38.487 -2.120 0.000 0.993 108 N HN 0.516 nan 8.380 nan 0.000 0.426 109 F N -1.362 117.588 119.950 -1.666 0.000 2.456 109 F HA 0.291 4.817 4.527 -0.002 0.000 0.298 109 F C 1.814 177.062 175.800 -0.919 0.000 1.104 109 F CA -0.035 56.916 58.000 -1.747 0.000 1.435 109 F CB -0.219 37.903 39.000 -1.463 0.000 1.078 109 F HN 0.055 nan 8.300 nan 0.000 0.546 110 L N 0.412 120.769 121.223 -1.444 0.000 2.433 110 L HA 0.353 4.692 4.340 -0.002 0.000 0.200 110 L C 0.309 176.814 176.870 -0.607 0.000 1.059 110 L CA 0.966 55.233 54.840 -0.955 0.000 0.835 110 L CB -0.160 41.214 42.059 -1.141 0.000 1.076 110 L HN -0.065 nan 8.230 nan 0.000 0.481 111 E N 1.265 121.087 120.200 -0.632 0.000 2.597 111 E HA 0.179 4.528 4.350 -0.002 0.000 0.235 111 E C -1.192 175.046 176.600 -0.603 0.000 1.155 111 E CA -0.102 55.956 56.400 -0.570 0.000 1.199 111 E CB 0.082 29.485 29.700 -0.496 0.000 1.409 111 E HN 0.194 nan 8.360 nan 0.000 0.453 112 D N 1.089 121.236 120.400 -0.422 0.000 2.313 112 D HA 0.064 4.703 4.640 -0.002 0.000 0.239 112 D C 0.318 176.491 176.300 -0.211 0.000 1.142 112 D CA -0.114 53.775 54.000 -0.186 0.000 0.847 112 D CB 0.720 41.558 40.800 0.064 0.000 1.082 112 D HN 0.245 nan 8.370 nan 0.000 0.480 113 F N 1.102 121.120 119.950 0.114 0.000 2.317 113 F HA 0.044 4.569 4.527 -0.002 0.000 0.293 113 F C 0.736 176.654 175.800 0.197 0.000 1.085 113 F CA 0.146 58.214 58.000 0.114 0.000 1.390 113 F CB 0.039 39.082 39.000 0.072 0.000 1.077 113 F HN 0.331 nan 8.300 nan 0.000 0.517 114 Y N 0.238 120.673 120.300 0.226 0.000 2.441 114 Y HA 0.419 4.967 4.550 -0.002 0.000 0.334 114 Y C -1.271 174.650 175.900 0.035 0.000 1.061 114 Y CA -1.513 56.656 58.100 0.114 0.000 1.032 114 Y CB 1.116 39.646 38.460 0.116 0.000 1.266 114 Y HN -0.176 nan 8.280 nan 0.000 0.441 115 N N 5.837 124.108 118.700 -0.714 0.000 2.461 115 N HA 0.117 4.856 4.740 -0.002 0.000 0.284 115 N C 0.119 174.860 175.510 -1.282 0.000 1.049 115 N CA -0.668 51.833 53.050 -0.914 0.000 0.889 115 N CB 0.802 38.683 38.487 -1.010 0.000 1.365 115 N HN 0.760 nan 8.380 nan 0.000 0.499 116 F N 2.744 122.005 119.950 -1.148 0.000 2.333 116 F HA 0.128 4.653 4.527 -0.002 0.000 0.300 116 F C 1.267 176.762 175.800 -0.508 0.000 1.083 116 F CA 0.844 58.414 58.000 -0.717 0.000 1.395 116 F CB 0.130 38.913 39.000 -0.362 0.000 1.056 116 F HN 0.422 nan 8.300 nan 0.000 0.529 117 E N 0.459 119.758 120.200 -1.502 0.000 2.208 117 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 117 E C 0.249 176.575 176.600 -0.456 0.000 0.988 117 E CA 0.949 56.748 56.400 -1.002 0.000 0.828 117 E CB -0.368 28.839 29.700 -0.822 0.000 0.763 117 E HN 0.730 nan 8.360 nan 0.000 0.478 118 H N -0.639 118.174 119.070 -0.428 0.000 2.380 118 H HA 0.343 4.898 4.556 -0.002 0.000 0.231 118 H C -2.795 172.365 175.328 -0.280 0.000 1.415 118 H CA -2.349 53.541 56.048 -0.263 0.000 1.433 118 H CB 0.106 29.762 29.762 -0.176 0.000 1.544 118 H HN -0.114 nan 8.280 nan 0.000 0.503 119 P HA 0.186 nan 4.420 nan 0.000 0.271 119 P C 0.575 177.876 177.300 0.000 0.000 1.218 119 P CA -0.168 62.792 63.100 -0.233 0.000 0.780 119 P CB 1.808 33.496 31.700 -0.018 0.000 0.901 120 I N -1.314 119.324 120.570 0.113 0.000 3.170 120 I HA 0.577 4.746 4.170 -0.002 0.000 0.312 120 I C 0.215 176.477 176.117 0.243 0.000 1.085 120 I CA -1.337 60.065 61.300 0.171 0.000 0.999 120 I CB 1.872 39.968 38.000 0.160 0.000 1.233 120 I HN 0.288 nan 8.210 nan 0.000 0.467 121 S N 1.231 117.031 115.700 0.167 0.000 2.579 121 S HA 0.251 4.720 4.470 -0.002 0.000 0.275 121 S C 1.174 175.859 174.600 0.142 0.000 1.345 121 S CA -0.097 58.184 58.200 0.135 0.000 1.031 121 S CB 1.060 64.318 63.200 0.096 0.000 0.892 121 S HN 1.020 nan 8.310 nan 0.000 0.529 122 G N 0.936 109.787 108.800 0.084 0.000 2.432 122 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.219 122 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.219 122 G C 0.809 175.782 174.900 0.121 0.000 1.135 122 G CA 0.776 45.913 45.100 0.061 0.000 0.767 122 G HN 0.757 nan 8.290 nan 0.000 0.550 123 D N 0.166 120.635 120.400 0.115 0.000 2.117 123 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 123 D C 2.181 178.593 176.300 0.185 0.000 0.987 123 D CA 1.047 55.139 54.000 0.153 0.000 0.829 123 D CB -0.255 40.609 40.800 0.108 0.000 0.961 123 D HN 0.504 nan 8.370 nan 0.000 0.460 124 E N 0.363 120.655 120.200 0.153 0.000 2.072 124 E HA -0.124 4.224 4.350 -0.002 0.000 0.191 124 E C 2.049 178.755 176.600 0.177 0.000 0.985 124 E CA 0.599 57.087 56.400 0.147 0.000 0.801 124 E CB 0.207 29.986 29.700 0.133 0.000 0.750 124 E HN 0.002 nan 8.360 nan 0.000 0.452 125 V N 1.133 121.175 119.914 0.214 0.000 2.287 125 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 125 V C 2.076 178.291 176.094 0.202 0.000 1.053 125 V CA 2.071 64.516 62.300 0.242 0.000 1.027 125 V CB -0.857 31.114 31.823 0.247 0.000 0.646 125 V HN 0.563 nan 8.190 nan 0.000 0.447 126 W N 1.108 122.419 121.300 0.018 0.000 2.358 126 W HA -0.198 4.461 4.660 -0.001 0.000 0.303 126 W C 2.196 178.709 176.519 -0.010 0.000 1.208 126 W CA 1.840 59.175 57.345 -0.017 0.000 1.274 126 W CB -0.160 29.299 29.460 -0.001 0.000 1.138 126 W HN 0.356 nan 8.180 nan 0.000 0.515 127 D N -0.010 120.394 120.400 0.006 0.000 2.123 127 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 127 D C 2.179 178.420 176.300 -0.100 0.000 0.992 127 D CA 1.671 55.622 54.000 -0.082 0.000 0.833 127 D CB -0.516 40.303 40.800 0.033 0.000 0.954 127 D HN 0.262 nan 8.370 nan 0.000 0.455 128 R N 0.060 120.567 120.500 0.012 0.000 2.081 128 R HA -0.030 4.309 4.340 -0.002 0.000 0.235 128 R C 2.567 178.908 176.300 0.069 0.000 1.131 128 R CA 0.679 56.854 56.100 0.125 0.000 0.960 128 R CB -0.252 30.242 30.300 0.324 0.000 0.856 128 R HN 0.254 nan 8.270 nan 0.000 0.436 129 I N 0.084 120.476 120.570 -0.296 0.000 2.179 129 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 129 I C 2.268 178.095 176.117 -0.484 0.000 1.088 129 I CA 1.125 62.026 61.300 -0.664 0.000 1.357 129 I CB -0.299 37.192 38.000 -0.848 0.000 1.051 129 I HN -0.037 nan 8.210 nan 0.000 0.409 130 V N 1.336 120.866 119.914 -0.640 0.000 2.332 130 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 130 V C 1.673 177.621 176.094 -0.244 0.000 1.055 130 V CA 1.940 63.927 62.300 -0.521 0.000 1.038 130 V CB -0.777 30.691 31.823 -0.592 0.000 0.651 130 V HN 0.482 nan 8.190 nan 0.000 0.450 131 N N 0.268 118.871 118.700 -0.162 0.000 2.461 131 N HA 0.021 4.760 4.740 -0.002 0.000 0.188 131 N C 0.779 176.279 175.510 -0.017 0.000 1.134 131 N CA 0.565 53.575 53.050 -0.067 0.000 0.878 131 N CB -0.008 38.457 38.487 -0.038 0.000 0.972 131 N HN 0.674 nan 8.380 nan 0.000 0.456 132 S N 0.309 116.011 115.700 0.003 0.000 2.707 132 S HA 0.224 4.693 4.470 -0.002 0.000 0.276 132 S C 0.507 175.126 174.600 0.032 0.000 1.179 132 S CA -0.679 57.566 58.200 0.074 0.000 0.992 132 S CB 1.371 64.730 63.200 0.264 0.000 1.030 132 S HN 0.206 nan 8.310 nan 0.000 0.554 133 D N -0.824 119.600 120.400 0.040 0.000 2.427 133 D HA 0.148 4.787 4.640 -0.002 0.000 0.224 133 D C -0.529 175.791 176.300 0.034 0.000 1.157 133 D CA -0.242 53.770 54.000 0.019 0.000 0.828 133 D CB -0.083 40.718 40.800 0.001 0.000 0.974 133 D HN 0.424 nan 8.370 nan 0.000 0.498 134 E N 1.129 121.375 120.200 0.076 0.000 2.156 134 E HA 0.262 4.611 4.350 -0.002 0.000 0.279 134 E C -0.095 176.544 176.600 0.064 0.000 0.965 134 E CA -0.478 55.979 56.400 0.096 0.000 0.789 134 E CB 2.350 32.182 29.700 0.220 0.000 1.098 134 E HN 0.215 nan 8.360 nan 0.000 0.397 138 N N 5.261 123.769 118.700 -0.320 0.000 2.430 138 N HA 0.638 5.377 4.740 -0.002 0.000 0.292 138 N C -1.375 173.707 175.510 -0.714 0.000 1.051 138 N CA -0.268 52.511 53.050 -0.452 0.000 0.917 138 N CB 1.992 40.015 38.487 -0.773 0.000 1.164 138 N HN 0.291 nan 8.380 nan 0.000 0.484 139 F N 0.659 120.524 119.950 -0.141 0.000 2.445 139 F HA 0.247 4.773 4.527 -0.002 0.000 0.348 139 F C 0.587 176.267 175.800 -0.200 0.000 1.125 139 F CA -0.769 57.215 58.000 -0.027 0.000 0.983 139 F CB 1.506 40.693 39.000 0.312 0.000 1.198 139 F HN 0.330 nan 8.300 nan 0.000 0.436 140 E N 3.351 123.520 120.200 -0.052 0.000 2.171 140 E HA 0.659 5.008 4.350 -0.002 0.000 0.271 140 E C -1.681 174.826 176.600 -0.154 0.000 0.916 140 E CA -0.666 55.672 56.400 -0.104 0.000 0.774 140 E CB 1.803 31.589 29.700 0.142 0.000 1.128 140 E HN 0.412 nan 8.360 nan 0.000 0.403 141 V N 4.267 123.822 119.914 -0.598 0.000 2.448 141 V HA 0.300 4.419 4.120 -0.002 0.000 0.295 141 V C -0.708 175.194 176.094 -0.320 0.000 1.025 141 V CA -0.908 61.069 62.300 -0.539 0.000 0.859 141 V CB 1.756 33.000 31.823 -0.966 0.000 0.988 141 V HN 0.725 nan 8.190 nan 0.000 0.431 142 D N 3.925 124.279 120.400 -0.078 0.000 2.185 142 D HA 0.602 5.241 4.640 -0.002 0.000 0.247 142 D C 0.240 176.543 176.300 0.004 0.000 1.027 142 D CA -0.222 53.791 54.000 0.022 0.000 0.861 142 D CB 2.502 43.371 40.800 0.116 0.000 1.202 142 D HN 0.356 nan 8.370 nan 0.000 0.453 143 L N 1.066 122.318 121.223 0.048 0.000 3.298 143 L HA 0.296 4.635 4.340 -0.002 0.000 0.296 143 L C 1.214 178.125 176.870 0.069 0.000 1.237 143 L CA -0.233 54.657 54.840 0.082 0.000 1.038 143 L CB 0.334 42.487 42.059 0.156 0.000 1.423 143 L HN 0.641 nan 8.230 nan 0.000 0.605 144 G N 0.737 109.514 108.800 -0.038 0.000 2.591 144 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.278 144 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.278 144 G C -0.172 174.594 174.900 -0.224 0.000 1.293 144 G CA 0.161 45.178 45.100 -0.139 0.000 0.930 144 G HN 0.120 nan 8.290 nan 0.000 0.562 145 F N 1.431 121.417 119.950 0.060 0.000 2.974 145 F HA 0.337 4.863 4.527 -0.002 0.000 0.292 145 F C 0.853 176.815 175.800 0.271 0.000 1.209 145 F CA -0.088 57.922 58.000 0.016 0.000 1.366 145 F CB 0.564 39.500 39.000 -0.106 0.000 1.033 145 F HN 0.289 nan 8.300 nan 0.000 0.516 146 D N 1.056 121.730 120.400 0.458 0.000 2.443 146 D HA 0.126 4.765 4.640 -0.002 0.000 0.221 146 D C 0.963 177.425 176.300 0.270 0.000 1.097 146 D CA -0.016 54.175 54.000 0.318 0.000 0.865 146 D CB 0.843 41.760 40.800 0.196 0.000 1.034 146 D HN 0.263 nan 8.370 nan 0.000 0.511 147 K N 2.100 122.655 120.400 0.258 0.000 2.057 147 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 147 K C 1.644 178.219 176.600 -0.040 0.000 1.049 147 K CA 0.661 56.962 56.287 0.024 0.000 0.931 147 K CB 0.245 32.814 32.500 0.116 0.000 0.714 147 K HN 0.379 nan 8.250 nan 0.000 0.440 148 E N 1.767 121.986 120.200 0.032 0.000 2.085 148 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 148 E C 1.671 178.279 176.600 0.014 0.000 0.994 148 E CA 1.531 57.944 56.400 0.021 0.000 0.801 148 E CB 0.135 29.861 29.700 0.043 0.000 0.743 148 E HN 0.354 nan 8.360 nan 0.000 0.453 149 E N -0.313 119.910 120.200 0.038 0.000 2.107 149 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 149 E C 2.227 178.851 176.600 0.040 0.000 0.982 149 E CA 1.002 57.440 56.400 0.062 0.000 0.809 149 E CB 0.193 29.953 29.700 0.100 0.000 0.756 149 E HN 0.112 nan 8.360 nan 0.000 0.459 150 V N 1.677 121.552 119.914 -0.065 0.000 2.343 150 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 150 V C 2.104 178.114 176.094 -0.140 0.000 1.051 150 V CA 1.767 63.985 62.300 -0.137 0.000 1.036 150 V CB -0.441 31.091 31.823 -0.485 0.000 0.654 150 V HN 0.183 nan 8.190 nan 0.000 0.451 151 K N -0.060 120.259 120.400 -0.134 0.000 2.026 151 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 151 K C 2.444 179.011 176.600 -0.055 0.000 1.048 151 K CA 1.780 58.008 56.287 -0.099 0.000 0.929 151 K CB -0.258 32.202 32.500 -0.066 0.000 0.713 151 K HN 0.308 nan 8.250 nan 0.000 0.439 152 R N 1.036 121.532 120.500 -0.005 0.000 2.075 152 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 152 R C 1.880 178.234 176.300 0.090 0.000 1.126 152 R CA 1.324 57.446 56.100 0.036 0.000 0.963 152 R CB 0.152 30.482 30.300 0.048 0.000 0.858 152 R HN 0.093 nan 8.270 nan 0.000 0.435 153 E N 0.601 120.888 120.200 0.145 0.000 2.107 153 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 153 E C 2.053 178.743 176.600 0.151 0.000 0.982 153 E CA 0.952 57.562 56.400 0.350 0.000 0.809 153 E CB -0.143 29.876 29.700 0.533 0.000 0.756 153 E HN 0.459 nan 8.360 nan 0.000 0.459 154 I N 1.316 121.695 120.570 -0.318 0.000 2.208 154 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 154 I C 2.634 178.643 176.117 -0.180 0.000 1.097 154 I CA 1.274 62.186 61.300 -0.647 0.000 1.363 154 I CB -0.226 37.389 38.000 -0.642 0.000 1.051 154 I HN 0.066 nan 8.210 nan 0.000 0.413 155 K N 1.291 121.651 120.400 -0.067 0.000 2.026 155 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 155 K C 2.326 178.975 176.600 0.081 0.000 1.048 155 K CA 1.458 57.748 56.287 0.004 0.000 0.929 155 K CB -0.057 32.450 32.500 0.012 0.000 0.713 155 K HN 0.176 nan 8.250 nan 0.000 0.439 156 R N -0.556 120.038 120.500 0.157 0.000 2.105 156 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 156 R C 2.304 178.809 176.300 0.341 0.000 1.135 156 R CA 1.717 57.942 56.100 0.209 0.000 0.967 156 R CB -0.431 29.987 30.300 0.197 0.000 0.861 156 R HN 0.253 nan 8.270 nan 0.000 0.442 157 F N 1.251 121.411 119.950 0.351 0.000 2.113 157 F HA -0.131 4.395 4.527 -0.002 0.000 0.297 157 F C 2.031 177.871 175.800 0.067 0.000 1.103 157 F CA 1.361 59.543 58.000 0.302 0.000 1.248 157 F CB -0.075 38.999 39.000 0.123 0.000 0.999 157 F HN -0.124 nan 8.300 nan 0.000 0.475 158 I N 0.221 120.865 120.570 0.123 0.000 2.226 158 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 158 I C 2.180 178.297 176.117 0.001 0.000 1.100 158 I CA 1.696 62.997 61.300 0.001 0.000 1.374 158 I CB -0.502 37.481 38.000 -0.029 0.000 1.057 158 I HN 0.213 nan 8.210 nan 0.000 0.413 159 E N 0.379 120.592 120.200 0.022 0.000 2.072 159 E HA -0.249 4.100 4.350 -0.002 0.000 0.191 159 E C 2.083 178.673 176.600 -0.017 0.000 0.985 159 E CA 1.085 57.490 56.400 0.009 0.000 0.801 159 E CB -0.152 29.558 29.700 0.017 0.000 0.750 159 E HN 0.297 nan 8.360 nan 0.000 0.452 160 L N 1.021 122.226 121.223 -0.030 0.000 2.017 160 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 160 L C 2.210 179.094 176.870 0.023 0.000 1.073 160 L CA 2.018 56.850 54.840 -0.013 0.000 0.745 160 L CB -0.663 41.355 42.059 -0.069 0.000 0.894 160 L HN 0.041 nan 8.230 nan 0.000 0.432 161 A N -0.347 122.379 122.820 -0.157 0.000 1.908 161 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 161 A C 2.413 179.906 177.584 -0.151 0.000 1.181 161 A CA 1.812 53.701 52.037 -0.246 0.000 0.627 161 A CB -0.600 18.208 19.000 -0.322 0.000 0.818 161 A HN 0.520 nan 8.150 nan 0.000 0.445 162 R N -0.755 119.699 120.500 -0.077 0.000 2.091 162 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 162 R C 2.375 178.618 176.300 -0.096 0.000 1.136 162 R CA 1.581 57.644 56.100 -0.063 0.000 0.959 162 R CB -0.331 29.953 30.300 -0.026 0.000 0.856 162 R HN 0.513 nan 8.270 nan 0.000 0.437 163 R N -0.595 119.848 120.500 -0.094 0.000 2.159 163 R HA -0.151 4.188 4.340 -0.002 0.000 0.237 163 R C 0.994 177.058 176.300 -0.393 0.000 1.131 163 R CA 1.324 57.296 56.100 -0.215 0.000 0.982 163 R CB -0.065 30.104 30.300 -0.219 0.000 0.868 163 R HN 0.335 nan 8.270 nan 0.000 0.453 164 Y N -0.490 119.687 120.300 -0.205 0.000 2.524 164 Y HA 0.134 4.683 4.550 -0.002 0.000 0.266 164 Y C 0.370 176.087 175.900 -0.304 0.000 1.180 164 Y CA -0.441 57.495 58.100 -0.274 0.000 1.244 164 Y CB 0.176 38.394 38.460 -0.404 0.000 1.125 164 Y HN 0.061 nan 8.280 nan 0.000 0.524 165 N N -0.055 118.555 118.700 -0.151 0.000 2.741 165 N HA -0.222 4.517 4.740 -0.002 0.000 0.250 165 N C 0.111 175.516 175.510 -0.175 0.000 1.115 165 N CA 0.696 53.663 53.050 -0.139 0.000 0.724 165 N CB -1.268 37.150 38.487 -0.115 0.000 1.090 165 N HN 0.466 nan 8.380 nan 0.000 0.558 166 L N -1.435 119.621 121.223 -0.278 0.000 2.298 166 L HA 0.300 4.639 4.340 -0.002 0.000 0.209 166 L C 1.050 177.857 176.870 -0.106 0.000 1.084 166 L CA 0.632 55.229 54.840 -0.404 0.000 0.816 166 L CB 0.069 41.475 42.059 -1.088 0.000 0.967 166 L HN 0.159 nan 8.230 nan 0.000 0.460 167 L N 0.000 121.196 121.223 -0.046 0.000 2.949 167 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 167 L CA 0.000 54.917 54.840 0.128 0.000 0.813 167 L CB 0.000 42.180 42.059 0.202 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502