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 3k55_1_I DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.278 176.300 -0.036 0.000 2.045 7 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 7 D CB 0.000 40.800 40.800 0.000 0.000 0.688 8 T N 0.446 114.991 114.554 -0.014 0.000 2.971 8 T HA 0.195 4.545 4.350 0.001 0.000 0.252 8 T C -0.808 173.911 174.700 0.032 0.000 1.022 8 T CA 0.648 62.743 62.100 -0.008 0.000 0.980 8 T CB -0.144 68.734 68.868 0.018 0.000 1.044 8 T HN 0.328 nan 8.240 nan 0.000 0.501 9 D N 1.759 122.186 120.400 0.045 0.000 2.264 9 D HA 0.451 5.091 4.640 0.001 0.000 0.250 9 D C -0.000 176.324 176.300 0.040 0.000 1.113 9 D CA -0.471 53.595 54.000 0.109 0.000 0.871 9 D CB 0.796 41.659 40.800 0.105 0.000 1.167 9 D HN 0.318 nan 8.370 nan 0.000 0.447 10 L N 0.789 122.026 121.223 0.024 0.000 2.376 10 L HA 0.480 4.820 4.340 0.001 0.000 0.267 10 L C 0.583 177.397 176.870 -0.094 0.000 1.035 10 L CA -1.230 53.539 54.840 -0.119 0.000 0.800 10 L CB 0.925 42.799 42.059 -0.309 0.000 1.290 10 L HN 0.271 nan 8.230 nan 0.000 0.462 11 K N 1.903 122.253 120.400 -0.083 0.000 2.484 11 K HA 0.462 4.782 4.320 0.001 0.000 0.226 11 K C -1.253 175.299 176.600 -0.081 0.000 1.031 11 K CA -0.467 55.791 56.287 -0.050 0.000 1.026 11 K CB 0.856 33.361 32.500 0.009 0.000 1.412 11 K HN 0.238 nan 8.250 nan 0.000 0.492 12 L N 1.091 122.221 121.223 -0.154 0.000 2.456 12 L HA 0.389 4.730 4.340 0.001 0.000 0.257 12 L C 0.038 176.839 176.870 -0.116 0.000 1.162 12 L CA -0.637 54.098 54.840 -0.174 0.000 0.808 12 L CB 0.770 42.678 42.059 -0.251 0.000 1.136 12 L HN 0.147 nan 8.230 nan 0.000 0.466 13 V N 0.282 120.109 119.914 -0.145 0.000 2.567 13 V HA 0.349 4.469 4.120 0.001 0.000 0.298 13 V C -0.380 175.613 176.094 -0.168 0.000 1.047 13 V CA -0.493 61.735 62.300 -0.120 0.000 0.880 13 V CB 1.761 33.539 31.823 -0.075 0.000 1.009 13 V HN 0.796 nan 8.190 nan 0.000 0.429 14 S N 4.012 119.640 115.700 -0.119 0.000 2.654 14 S HA 0.697 5.168 4.470 0.001 0.000 0.283 14 S C -0.726 173.867 174.600 -0.012 0.000 1.180 14 S CA -0.235 57.907 58.200 -0.096 0.000 1.021 14 S CB 0.911 64.086 63.200 -0.041 0.000 1.018 14 S HN 0.948 nan 8.310 nan 0.000 0.532 15 H N 2.650 121.645 119.070 -0.125 0.000 3.267 15 H HA 0.166 4.723 4.556 0.001 0.000 0.319 15 H C -1.123 174.213 175.328 0.013 0.000 1.191 15 H CA -0.720 55.300 56.048 -0.048 0.000 1.562 15 H CB 0.377 30.153 29.762 0.023 0.000 2.076 15 H HN 0.685 nan 8.280 nan 0.000 0.429 16 N N 3.911 122.655 118.700 0.073 0.000 2.440 16 N HA -0.040 4.701 4.740 0.001 0.000 0.265 16 N C 0.903 176.266 175.510 -0.247 0.000 1.239 16 N CA 0.478 53.462 53.050 -0.109 0.000 0.909 16 N CB 1.183 39.612 38.487 -0.096 0.000 1.066 16 N HN 0.487 nan 8.380 nan 0.000 0.474 17 V N 2.782 122.541 119.914 -0.258 0.000 3.542 17 V HA 0.205 4.326 4.120 0.001 0.000 0.296 17 V C 0.481 176.522 176.094 -0.088 0.000 1.364 17 V CA -0.471 61.659 62.300 -0.283 0.000 1.118 17 V CB -1.769 29.908 31.823 -0.244 0.000 0.972 17 V HN 0.685 nan 8.190 nan 0.000 0.430 18 Y N 1.679 121.848 120.300 -0.218 0.000 3.001 18 Y HA -0.274 4.277 4.550 0.001 0.000 0.207 18 Y C 0.414 176.209 175.900 -0.176 0.000 1.231 18 Y CA 0.584 58.579 58.100 -0.175 0.000 1.024 18 Y CB -1.233 37.148 38.460 -0.131 0.000 1.267 18 Y HN 0.520 nan 8.280 nan 0.000 0.501 19 M N 3.179 122.599 119.600 -0.300 0.000 3.028 19 M HA 0.261 4.741 4.480 0.001 0.000 0.296 19 M C -0.061 176.110 176.300 -0.215 0.000 1.314 19 M CA -0.189 54.937 55.300 -0.291 0.000 1.383 19 M CB -0.013 32.445 32.600 -0.237 0.000 1.128 19 M HN 0.175 nan 8.290 nan 0.000 0.544 20 L N 0.723 121.717 121.223 -0.381 0.000 2.473 20 L HA 0.126 4.467 4.340 0.001 0.000 0.268 20 L C 1.256 178.094 176.870 -0.053 0.000 1.215 20 L CA -0.108 54.590 54.840 -0.236 0.000 0.823 20 L CB 0.645 42.260 42.059 -0.740 0.000 1.099 20 L HN 0.538 nan 8.230 nan 0.000 0.483 21 S N 0.225 115.968 115.700 0.071 0.000 2.737 21 S HA -0.070 4.401 4.470 0.001 0.000 0.315 21 S C 1.396 176.078 174.600 0.136 0.000 1.236 21 S CA -0.026 58.236 58.200 0.103 0.000 1.093 21 S CB 0.251 63.514 63.200 0.105 0.000 0.832 21 S HN 0.793 nan 8.310 nan 0.000 0.507 22 T N 2.834 117.424 114.554 0.061 0.000 3.051 22 T HA -0.064 4.287 4.350 0.001 0.000 0.269 22 T C 1.597 176.366 174.700 0.116 0.000 1.127 22 T CA 1.148 63.299 62.100 0.086 0.000 1.107 22 T CB -0.300 68.591 68.868 0.038 0.000 0.898 22 T HN 0.454 nan 8.240 nan 0.000 0.517 23 V N 0.877 120.843 119.914 0.088 0.000 2.379 23 V HA 0.023 4.144 4.120 0.001 0.000 0.245 23 V C 2.377 178.476 176.094 0.009 0.000 1.044 23 V CA 1.183 63.515 62.300 0.054 0.000 1.036 23 V CB -0.513 31.331 31.823 0.035 0.000 0.664 23 V HN 0.381 nan 8.190 nan 0.000 0.453 24 L N -1.782 119.430 121.223 -0.019 0.000 2.375 24 L HA 0.142 4.482 4.340 0.001 0.000 0.215 24 L C 0.101 176.698 176.870 -0.455 0.000 1.108 24 L CA 1.072 55.753 54.840 -0.264 0.000 0.830 24 L CB -0.311 41.514 42.059 -0.390 0.000 0.959 24 L HN 0.321 nan 8.230 nan 0.000 0.457 25 Y N -1.236 119.122 120.300 0.097 0.000 2.594 25 Y HA 0.347 4.897 4.550 0.001 0.000 0.338 25 Y C -1.990 174.075 175.900 0.275 0.000 1.019 25 Y CA -1.658 56.571 58.100 0.215 0.000 1.306 25 Y CB 0.970 39.495 38.460 0.107 0.000 1.094 25 Y HN -0.088 nan 8.280 nan 0.000 0.534 26 P HA 0.074 nan 4.420 nan 0.000 0.236 26 P C 0.085 177.490 177.300 0.175 0.000 1.174 26 P CA 0.623 63.846 63.100 0.206 0.000 0.840 26 P CB 0.666 32.438 31.700 0.119 0.000 0.947 27 N N -0.425 118.332 118.700 0.094 0.000 3.025 27 N HA 0.127 4.868 4.740 0.001 0.000 0.315 27 N C -0.741 174.577 175.510 -0.321 0.000 1.511 27 N CA -0.085 52.909 53.050 -0.094 0.000 1.097 27 N CB -0.542 37.842 38.487 -0.171 0.000 1.395 27 N HN 0.204 nan 8.380 nan 0.000 0.511 28 W N -0.885 120.440 121.300 0.041 0.000 2.284 28 W HA 0.297 4.958 4.660 0.001 0.000 0.334 28 W C 1.223 177.753 176.519 0.018 0.000 0.917 28 W CA -0.729 56.630 57.345 0.023 0.000 1.621 28 W CB 0.325 29.791 29.460 0.010 0.000 1.129 28 W HN 0.272 nan 8.180 nan 0.000 0.528 29 G N 1.582 110.494 108.800 0.188 0.000 2.341 29 G HA2 -0.424 3.537 3.960 0.001 0.000 0.292 29 G HA3 -0.424 3.537 3.960 0.001 0.000 0.292 29 G C 0.905 175.881 174.900 0.126 0.000 1.021 29 G CA 0.897 46.092 45.100 0.159 0.000 0.905 29 G HN 0.302 nan 8.290 nan 0.000 0.508 30 Q N -1.452 118.378 119.800 0.050 0.000 2.197 30 Q HA -0.108 4.232 4.340 0.001 0.000 0.207 30 Q C 2.115 178.031 176.000 -0.139 0.000 0.984 30 Q CA 2.248 57.986 55.803 -0.108 0.000 0.869 30 Q CB -0.251 28.316 28.738 -0.285 0.000 0.906 30 Q HN 0.803 nan 8.270 nan 0.000 0.426 31 Y N 0.341 120.668 120.300 0.045 0.000 2.130 31 Y HA -0.111 4.439 4.550 0.001 0.000 0.287 31 Y C 2.016 177.933 175.900 0.029 0.000 1.124 31 Y CA 1.082 59.199 58.100 0.027 0.000 1.118 31 Y CB -0.250 38.229 38.460 0.033 0.000 0.994 31 Y HN -0.031 nan 8.280 nan 0.000 0.497 32 K N 0.061 120.594 120.400 0.222 0.000 2.089 32 K HA -0.239 4.081 4.320 0.001 0.000 0.210 32 K C 2.155 178.812 176.600 0.094 0.000 1.048 32 K CA 1.837 58.205 56.287 0.136 0.000 0.926 32 K CB -0.280 32.290 32.500 0.117 0.000 0.714 32 K HN 0.269 nan 8.250 nan 0.000 0.448 33 R N 0.046 120.597 120.500 0.086 0.000 2.148 33 R HA -0.019 4.322 4.340 0.001 0.000 0.223 33 R C 2.317 178.645 176.300 0.046 0.000 1.088 33 R CA 0.893 57.035 56.100 0.069 0.000 0.985 33 R CB -0.161 30.186 30.300 0.079 0.000 0.880 33 R HN 0.201 nan 8.270 nan 0.000 0.451 34 A N 1.228 124.063 122.820 0.024 0.000 1.969 34 A HA -0.161 4.159 4.320 0.001 0.000 0.218 34 A C 1.393 178.987 177.584 0.016 0.000 1.169 34 A CA 1.521 53.552 52.037 -0.010 0.000 0.635 34 A CB -0.171 18.810 19.000 -0.033 0.000 0.810 34 A HN 0.132 nan 8.150 nan 0.000 0.445 35 D N 0.076 120.503 120.400 0.044 0.000 2.103 35 D HA -0.072 4.568 4.640 0.001 0.000 0.199 35 D C 1.929 178.245 176.300 0.026 0.000 0.978 35 D CA 0.816 54.838 54.000 0.037 0.000 0.829 35 D CB -0.398 40.430 40.800 0.048 0.000 0.981 35 D HN 0.398 nan 8.370 nan 0.000 0.464 36 L N 0.660 121.902 121.223 0.033 0.000 2.129 36 L HA -0.181 4.160 4.340 0.001 0.000 0.212 36 L C 2.423 179.318 176.870 0.041 0.000 1.087 36 L CA 0.761 55.618 54.840 0.028 0.000 0.757 36 L CB -0.232 41.851 42.059 0.040 0.000 0.896 36 L HN 0.083 nan 8.230 nan 0.000 0.434 37 I N -0.743 119.862 120.570 0.059 0.000 2.286 37 I HA -0.171 3.999 4.170 0.001 0.000 0.245 37 I C 2.586 178.695 176.117 -0.014 0.000 1.104 37 I CA 1.278 62.619 61.300 0.069 0.000 1.397 37 I CB -0.861 37.215 38.000 0.127 0.000 1.072 37 I HN 0.279 nan 8.210 nan 0.000 0.417 38 G N 0.232 109.035 108.800 0.004 0.000 2.462 38 G HA2 -0.242 3.719 3.960 0.001 0.000 0.220 38 G HA3 -0.242 3.719 3.960 0.001 0.000 0.220 38 G C 1.542 176.431 174.900 -0.020 0.000 1.121 38 G CA 0.489 45.590 45.100 0.002 0.000 0.758 38 G HN 0.451 nan 8.290 nan 0.000 0.559 39 Q N 0.322 120.107 119.800 -0.024 0.000 2.376 39 Q HA 0.130 4.471 4.340 0.001 0.000 0.206 39 Q C 1.831 177.804 176.000 -0.046 0.000 0.921 39 Q CA 0.256 56.042 55.803 -0.029 0.000 0.911 39 Q CB 0.266 28.990 28.738 -0.023 0.000 1.032 39 Q HN 0.517 nan 8.270 nan 0.000 0.510 40 S N -0.374 115.285 115.700 -0.069 0.000 2.572 40 S HA 0.023 4.494 4.470 0.001 0.000 0.262 40 S C 1.003 175.546 174.600 -0.094 0.000 1.375 40 S CA 0.032 58.191 58.200 -0.068 0.000 0.996 40 S CB 1.059 64.194 63.200 -0.109 0.000 0.892 40 S HN 0.089 nan 8.310 nan 0.000 0.562 41 S N 0.652 116.341 115.700 -0.019 0.000 2.404 41 S HA 0.016 4.487 4.470 0.001 0.000 0.223 41 S C 1.621 176.224 174.600 0.006 0.000 1.040 41 S CA 0.799 58.999 58.200 0.000 0.000 0.957 41 S CB -0.866 62.360 63.200 0.043 0.000 0.826 41 S HN 0.894 nan 8.310 nan 0.000 0.491 42 Y N 1.575 121.878 120.300 0.005 0.000 2.228 42 Y HA -0.128 4.422 4.550 0.001 0.000 0.285 42 Y C 1.948 177.858 175.900 0.017 0.000 1.178 42 Y CA 1.008 59.103 58.100 -0.008 0.000 1.202 42 Y CB -0.556 37.874 38.460 -0.049 0.000 0.974 42 Y HN 0.198 nan 8.280 nan 0.000 0.527 43 I N 0.983 121.199 120.570 -0.590 0.000 3.001 43 I HA -0.038 4.132 4.170 0.001 0.000 0.268 43 I C 0.510 176.640 176.117 0.021 0.000 1.267 43 I CA 0.296 61.387 61.300 -0.348 0.000 1.472 43 I CB -0.535 37.218 38.000 -0.412 0.000 1.089 43 I HN 0.140 nan 8.210 nan 0.000 0.468 44 K N 1.309 121.715 120.400 0.011 0.000 2.118 44 K HA 0.231 4.552 4.320 0.001 0.000 0.264 44 K C 0.287 176.938 176.600 0.085 0.000 1.000 44 K CA -0.410 55.913 56.287 0.059 0.000 0.929 44 K CB 0.401 32.904 32.500 0.004 0.000 1.021 44 K HN 0.033 nan 8.250 nan 0.000 0.463 45 N N 1.261 119.993 118.700 0.053 0.000 2.776 45 N HA -0.170 4.570 4.740 0.001 0.000 0.249 45 N C -0.968 174.603 175.510 0.101 0.000 1.111 45 N CA 0.717 53.794 53.050 0.046 0.000 0.711 45 N CB -1.374 37.131 38.487 0.031 0.000 1.065 45 N HN 0.656 nan 8.380 nan 0.000 0.556 46 N N 0.158 118.984 118.700 0.209 0.000 2.671 46 N HA 0.326 5.066 4.740 0.001 0.000 0.303 46 N C 0.644 176.341 175.510 0.312 0.000 1.277 46 N CA -0.408 52.775 53.050 0.222 0.000 0.933 46 N CB 0.891 39.487 38.487 0.182 0.000 1.190 46 N HN -0.103 nan 8.380 nan 0.000 0.600 47 D N -0.345 120.195 120.400 0.233 0.000 2.514 47 D HA 0.183 4.824 4.640 0.001 0.000 0.249 47 D C -0.143 176.309 176.300 0.253 0.000 1.036 47 D CA 0.805 54.968 54.000 0.271 0.000 0.911 47 D CB 1.092 41.946 40.800 0.090 0.000 1.145 47 D HN 0.083 nan 8.370 nan 0.000 0.495 48 V N 1.187 121.130 119.914 0.048 0.000 2.808 48 V HA 0.378 4.498 4.120 0.001 0.000 0.308 48 V C -0.627 175.309 176.094 -0.264 0.000 1.099 48 V CA -0.835 61.411 62.300 -0.090 0.000 0.920 48 V CB 3.078 34.820 31.823 -0.134 0.000 1.014 48 V HN -0.266 nan 8.190 nan 0.000 0.425 49 V N 5.417 125.079 119.914 -0.419 0.000 2.540 49 V HA 0.554 4.675 4.120 0.001 0.000 0.302 49 V C -0.381 175.415 176.094 -0.497 0.000 1.035 49 V CA -0.444 61.529 62.300 -0.544 0.000 0.873 49 V CB 1.990 33.316 31.823 -0.829 0.000 0.992 49 V HN 0.689 nan 8.190 nan 0.000 0.428 50 I N 4.898 125.205 120.570 -0.438 0.000 2.354 50 I HA 0.464 4.635 4.170 0.001 0.000 0.292 50 I C -0.837 175.050 176.117 -0.383 0.000 0.989 50 I CA -0.208 60.923 61.300 -0.282 0.000 1.188 50 I CB 1.323 39.254 38.000 -0.115 0.000 1.342 50 I HN 0.399 nan 8.210 nan 0.000 0.457 51 F N 4.527 124.463 119.950 -0.022 0.000 2.470 51 F HA 0.487 5.015 4.527 0.001 0.000 0.329 51 F C 0.458 176.204 175.800 -0.091 0.000 1.072 51 F CA -0.516 57.450 58.000 -0.057 0.000 0.989 51 F CB 1.161 40.115 39.000 -0.078 0.000 1.193 51 F HN 0.402 nan 8.300 nan 0.000 0.481 52 N N 0.164 118.891 118.700 0.045 0.000 2.405 52 N HA 0.222 4.963 4.740 0.001 0.000 0.285 52 N C -0.762 174.531 175.510 -0.362 0.000 1.262 52 N CA -0.700 52.248 53.050 -0.171 0.000 0.773 52 N CB 1.737 40.060 38.487 -0.273 0.000 1.490 52 N HN 0.606 nan 8.380 nan 0.000 0.486 53 E N -0.359 119.463 120.200 -0.630 0.000 2.365 53 E HA -0.241 4.110 4.350 0.001 0.000 0.237 53 E C -0.660 175.400 176.600 -0.900 0.000 1.238 53 E CA 0.351 56.111 56.400 -1.066 0.000 0.718 53 E CB -0.993 28.434 29.700 -0.455 0.000 1.218 53 E HN 0.534 nan 8.360 nan 0.000 0.387 54 A N 0.322 122.738 122.820 -0.674 0.000 3.126 54 A HA 0.369 4.690 4.320 0.001 0.000 0.268 54 A C 0.568 177.983 177.584 -0.282 0.000 1.605 54 A CA -0.340 51.463 52.037 -0.389 0.000 1.305 54 A CB -0.371 18.477 19.000 -0.253 0.000 1.160 54 A HN 0.222 nan 8.150 nan 0.000 0.609 55 F N 0.136 120.039 119.950 -0.079 0.000 2.147 55 F HA 0.039 4.566 4.527 0.001 0.000 0.291 55 F C 1.196 176.963 175.800 -0.055 0.000 1.093 55 F CA 0.441 58.411 58.000 -0.050 0.000 1.263 55 F CB -0.520 38.444 39.000 -0.060 0.000 1.036 55 F HN 0.494 nan 8.300 nan 0.000 0.481 56 D N 0.580 121.033 120.400 0.089 0.000 2.450 56 D HA -0.023 4.617 4.640 0.001 0.000 0.247 56 D C 1.104 177.405 176.300 0.000 0.000 1.162 56 D CA 0.154 54.165 54.000 0.017 0.000 0.879 56 D CB 0.472 41.223 40.800 -0.080 0.000 1.163 56 D HN -0.047 nan 8.370 nan 0.000 0.472 57 N N 3.167 121.889 118.700 0.035 0.000 2.069 57 N HA -0.135 4.605 4.740 0.001 0.000 0.191 57 N C 1.814 177.351 175.510 0.045 0.000 1.031 57 N CA 1.297 54.372 53.050 0.042 0.000 0.852 57 N CB -0.733 37.788 38.487 0.056 0.000 1.018 57 N HN 0.595 nan 8.380 nan 0.000 0.423 58 G N 0.811 109.661 108.800 0.083 0.000 2.524 58 G HA2 -0.151 3.809 3.960 0.001 0.000 0.215 58 G HA3 -0.151 3.809 3.960 0.001 0.000 0.215 58 G C 1.664 176.661 174.900 0.161 0.000 1.239 58 G CA 1.661 46.881 45.100 0.200 0.000 0.798 58 G HN 0.472 nan 8.290 nan 0.000 0.557 59 A N 0.235 122.988 122.820 -0.111 0.000 1.978 59 A HA -0.016 4.304 4.320 0.001 0.000 0.220 59 A C 2.660 180.171 177.584 -0.123 0.000 1.170 59 A CA 2.293 54.205 52.037 -0.210 0.000 0.636 59 A CB -0.738 17.966 19.000 -0.494 0.000 0.810 59 A HN 0.335 nan 8.150 nan 0.000 0.448 60 S N -0.459 115.173 115.700 -0.114 0.000 2.359 60 S HA -0.227 4.244 4.470 0.001 0.000 0.223 60 S C 1.812 176.353 174.600 -0.099 0.000 1.039 60 S CA 1.900 60.027 58.200 -0.122 0.000 1.042 60 S CB -0.431 62.730 63.200 -0.064 0.000 0.915 60 S HN 0.707 nan 8.310 nan 0.000 0.439 61 D N 0.388 120.768 120.400 -0.033 0.000 2.097 61 D HA -0.069 4.571 4.640 0.001 0.000 0.197 61 D C 2.010 178.301 176.300 -0.016 0.000 0.984 61 D CA 1.072 55.062 54.000 -0.017 0.000 0.826 61 D CB -0.179 40.632 40.800 0.018 0.000 0.973 61 D HN 0.093 nan 8.370 nan 0.000 0.460 62 K N 0.168 120.584 120.400 0.026 0.000 2.059 62 K HA -0.170 4.150 4.320 0.001 0.000 0.212 62 K C 1.948 178.536 176.600 -0.020 0.000 1.050 62 K CA 0.998 57.310 56.287 0.042 0.000 0.927 62 K CB -0.770 31.816 32.500 0.143 0.000 0.714 62 K HN 0.168 nan 8.250 nan 0.000 0.447 63 L N 0.498 121.667 121.223 -0.089 0.000 1.973 63 L HA -0.047 4.294 4.340 0.001 0.000 0.208 63 L C 2.017 178.791 176.870 -0.160 0.000 1.073 63 L CA 1.689 56.424 54.840 -0.176 0.000 0.746 63 L CB -0.792 41.048 42.059 -0.364 0.000 0.891 63 L HN 0.291 nan 8.230 nan 0.000 0.433 64 L N -0.727 120.391 121.223 -0.176 0.000 2.137 64 L HA -0.267 4.074 4.340 0.001 0.000 0.213 64 L C 2.718 179.576 176.870 -0.020 0.000 1.085 64 L CA 1.549 56.337 54.840 -0.086 0.000 0.760 64 L CB -0.774 41.243 42.059 -0.069 0.000 0.893 64 L HN 0.471 nan 8.230 nan 0.000 0.434 65 S N 0.068 115.753 115.700 -0.025 0.000 2.345 65 S HA -0.149 4.321 4.470 0.001 0.000 0.220 65 S C 1.773 176.378 174.600 0.009 0.000 1.031 65 S CA 1.455 59.651 58.200 -0.006 0.000 0.996 65 S CB -0.155 63.041 63.200 -0.006 0.000 0.882 65 S HN 0.453 nan 8.310 nan 0.000 0.445 66 N N 1.529 120.234 118.700 0.007 0.000 2.091 66 N HA -0.125 4.616 4.740 0.001 0.000 0.193 66 N C 1.548 177.089 175.510 0.051 0.000 1.021 66 N CA 1.798 54.860 53.050 0.021 0.000 0.862 66 N CB -0.898 37.597 38.487 0.015 0.000 1.018 66 N HN 0.558 nan 8.380 nan 0.000 0.429 67 V N -1.864 118.104 119.914 0.090 0.000 3.499 67 V HA 0.241 4.361 4.120 0.001 0.000 0.308 67 V C 1.699 177.913 176.094 0.199 0.000 1.319 67 V CA 0.311 62.726 62.300 0.192 0.000 1.194 67 V CB -0.440 31.555 31.823 0.287 0.000 1.072 67 V HN 0.068 nan 8.190 nan 0.000 0.426 68 K N 0.815 121.272 120.400 0.095 0.000 2.155 68 K HA -0.035 4.286 4.320 0.001 0.000 0.203 68 K C 2.122 178.738 176.600 0.025 0.000 1.052 68 K CA 0.986 57.310 56.287 0.061 0.000 0.948 68 K CB -0.015 32.492 32.500 0.012 0.000 0.728 68 K HN 0.476 nan 8.250 nan 0.000 0.448 69 K N 0.562 120.965 120.400 0.005 0.000 2.020 69 K HA -0.238 4.082 4.320 0.001 0.000 0.212 69 K C 2.084 178.637 176.600 -0.079 0.000 1.050 69 K CA 1.936 58.201 56.287 -0.036 0.000 0.929 69 K CB -0.088 32.391 32.500 -0.035 0.000 0.714 69 K HN 0.318 nan 8.250 nan 0.000 0.443 70 E N -0.394 119.733 120.200 -0.122 0.000 2.170 70 E HA -0.082 4.269 4.350 0.001 0.000 0.191 70 E C -0.223 176.084 176.600 -0.489 0.000 0.981 70 E CA 0.455 56.643 56.400 -0.354 0.000 0.830 70 E CB 0.330 29.725 29.700 -0.508 0.000 0.775 70 E HN 0.241 nan 8.360 nan 0.000 0.470 71 Y N -0.236 120.086 120.300 0.036 0.000 2.915 71 Y HA 0.305 4.856 4.550 0.001 0.000 0.350 71 Y C -2.113 173.831 175.900 0.073 0.000 1.061 71 Y CA -2.499 55.647 58.100 0.077 0.000 1.179 71 Y CB 1.181 39.691 38.460 0.082 0.000 1.180 71 Y HN 0.111 nan 8.280 nan 0.000 0.605 72 P HA -0.168 nan 4.420 nan 0.000 0.216 72 P C -0.424 176.805 177.300 -0.118 0.000 1.153 72 P CA 1.486 64.546 63.100 -0.067 0.000 0.848 72 P CB 0.095 31.640 31.700 -0.260 0.000 0.787 73 Y N 0.440 120.768 120.300 0.048 0.000 2.486 73 Y HA 0.246 4.796 4.550 0.001 0.000 0.348 73 Y C 1.121 177.041 175.900 0.033 0.000 1.000 73 Y CA -0.211 57.907 58.100 0.030 0.000 1.253 73 Y CB -0.140 38.340 38.460 0.034 0.000 1.140 73 Y HN 0.017 nan 8.280 nan 0.000 0.526 74 Q N 1.204 121.053 119.800 0.083 0.000 2.496 74 Q HA 0.590 4.930 4.340 0.001 0.000 0.286 74 Q C -0.436 175.536 176.000 -0.047 0.000 1.103 74 Q CA -1.226 54.600 55.803 0.039 0.000 0.813 74 Q CB 2.384 31.134 28.738 0.019 0.000 1.444 74 Q HN 0.672 nan 8.270 nan 0.000 0.443 75 T N -2.534 111.971 114.554 -0.081 0.000 2.949 75 T HA 0.681 5.031 4.350 0.001 0.000 0.287 75 T C -2.495 172.002 174.700 -0.338 0.000 1.034 75 T CA -2.007 59.923 62.100 -0.284 0.000 1.018 75 T CB 1.241 70.000 68.868 -0.182 0.000 1.135 75 T HN 0.196 nan 8.240 nan 0.000 0.532 76 P HA 0.364 nan 4.420 nan 0.000 0.277 76 P C -0.739 176.598 177.300 0.062 0.000 1.276 76 P CA -0.728 62.158 63.100 -0.357 0.000 0.788 76 P CB 0.245 31.589 31.700 -0.594 0.000 1.114 77 V N 1.542 121.573 119.914 0.195 0.000 2.488 77 V HA 0.043 4.164 4.120 0.001 0.000 0.277 77 V C 0.611 176.968 176.094 0.439 0.000 1.046 77 V CA -0.561 61.903 62.300 0.272 0.000 0.986 77 V CB 0.380 32.292 31.823 0.149 0.000 0.989 77 V HN 0.394 nan 8.190 nan 0.000 0.475 78 L N 6.036 127.497 121.223 0.396 0.000 2.653 78 L HA 0.289 4.630 4.340 0.001 0.000 0.288 78 L C 1.289 178.241 176.870 0.136 0.000 1.243 78 L CA 1.744 56.689 54.840 0.174 0.000 0.906 78 L CB -0.322 41.756 42.059 0.031 0.000 1.154 78 L HN 1.043 nan 8.230 nan 0.000 0.498 79 G N 3.402 112.242 108.800 0.065 0.000 2.166 79 G HA2 -0.405 3.556 3.960 0.001 0.000 0.260 79 G HA3 -0.405 3.556 3.960 0.001 0.000 0.260 79 G C 1.239 176.274 174.900 0.226 0.000 0.986 79 G CA 0.882 46.072 45.100 0.150 0.000 0.683 79 G HN 0.903 nan 8.290 nan 0.000 0.527 80 R N 0.491 121.165 120.500 0.289 0.000 2.057 80 R HA 0.303 4.643 4.340 0.001 0.000 0.224 80 R C 1.607 178.077 176.300 0.284 0.000 1.136 80 R CA 1.836 58.078 56.100 0.238 0.000 0.968 80 R CB -0.010 30.414 30.300 0.206 0.000 0.863 80 R HN 0.880 nan 8.270 nan 0.000 0.433 81 S N -2.051 113.865 115.700 0.360 0.000 2.671 81 S HA 0.162 4.633 4.470 0.001 0.000 0.277 81 S C -0.230 174.520 174.600 0.250 0.000 1.165 81 S CA -0.979 57.410 58.200 0.314 0.000 0.822 81 S CB 1.708 65.026 63.200 0.197 0.000 1.150 81 S HN 0.255 nan 8.310 nan 0.000 0.479 82 Q N 0.629 120.460 119.800 0.052 0.000 2.360 82 Q HA 0.254 4.595 4.340 0.001 0.000 0.202 82 Q C -0.154 175.920 176.000 0.124 0.000 0.915 82 Q CA 0.024 55.788 55.803 -0.065 0.000 0.943 82 Q CB 0.297 28.866 28.738 -0.282 0.000 1.064 82 Q HN 0.656 nan 8.270 nan 0.000 0.511 83 S N -0.104 115.677 115.700 0.134 0.000 2.562 83 S HA 0.510 4.981 4.470 0.001 0.000 0.275 83 S C 1.046 175.636 174.600 -0.017 0.000 1.281 83 S CA -0.015 58.223 58.200 0.064 0.000 1.045 83 S CB 1.433 64.650 63.200 0.029 0.000 0.962 83 S HN 0.497 nan 8.310 nan 0.000 0.503 84 G N 0.776 109.534 108.800 -0.069 0.000 2.176 84 G HA2 -0.231 3.729 3.960 0.001 0.000 0.253 84 G HA3 -0.231 3.729 3.960 0.001 0.000 0.253 84 G C -0.394 174.319 174.900 -0.312 0.000 0.979 84 G CA -0.358 44.611 45.100 -0.218 0.000 0.641 84 G HN 0.647 nan 8.290 nan 0.000 0.530 85 W N 0.638 121.933 121.300 -0.008 0.000 2.478 85 W HA 0.636 5.296 4.660 0.001 0.000 0.318 85 W C 0.679 177.203 176.519 0.008 0.000 1.062 85 W CA -0.791 56.553 57.345 -0.002 0.000 1.210 85 W CB 1.187 30.625 29.460 -0.037 0.000 1.325 85 W HN -0.084 nan 8.180 nan 0.000 0.496 86 D N 1.367 121.941 120.400 0.290 0.000 2.264 86 D HA -0.081 4.559 4.640 0.001 0.000 0.208 86 D C 0.225 176.628 176.300 0.172 0.000 0.966 86 D CA 1.432 55.549 54.000 0.195 0.000 0.864 86 D CB 0.363 41.281 40.800 0.196 0.000 0.933 86 D HN 0.243 nan 8.370 nan 0.000 0.499 87 K N -1.314 119.201 120.400 0.191 0.000 2.589 87 K HA 0.230 4.550 4.320 0.001 0.000 0.265 87 K C -1.703 174.894 176.600 -0.005 0.000 0.935 87 K CA -0.406 55.938 56.287 0.095 0.000 0.850 87 K CB 1.822 34.394 32.500 0.121 0.000 1.372 87 K HN -0.292 nan 8.250 nan 0.000 0.420 88 T N 3.044 117.540 114.554 -0.097 0.000 3.009 88 T HA 0.236 4.587 4.350 0.001 0.000 0.346 88 T C -1.082 173.482 174.700 -0.227 0.000 1.092 88 T CA -0.794 61.155 62.100 -0.251 0.000 1.080 88 T CB 0.568 69.218 68.868 -0.364 0.000 1.037 88 T HN 0.568 nan 8.240 nan 0.000 0.487 89 E N 1.900 121.940 120.200 -0.266 0.000 2.299 89 E HA 0.811 5.161 4.350 0.001 0.000 0.260 89 E C 0.391 176.639 176.600 -0.588 0.000 0.944 89 E CA -1.300 54.929 56.400 -0.285 0.000 0.815 89 E CB 1.898 31.526 29.700 -0.120 0.000 1.252 89 E HN 0.695 nan 8.360 nan 0.000 0.418 90 G N 0.483 108.972 108.800 -0.517 0.000 2.627 90 G HA2 -0.234 3.727 3.960 0.001 0.000 0.214 90 G HA3 -0.234 3.727 3.960 0.001 0.000 0.214 90 G C -0.329 174.434 174.900 -0.228 0.000 1.331 90 G CA -0.230 44.538 45.100 -0.553 0.000 0.891 90 G HN 0.471 nan 8.290 nan 0.000 0.539 91 S N 0.530 116.149 115.700 -0.136 0.000 3.811 91 S HA 0.298 4.769 4.470 0.001 0.000 0.205 91 S C 0.181 174.752 174.600 -0.049 0.000 1.445 91 S CA 0.057 58.226 58.200 -0.053 0.000 1.097 91 S CB -0.415 62.776 63.200 -0.015 0.000 1.350 91 S HN 0.743 nan 8.310 nan 0.000 0.471 92 Y N 2.462 122.664 120.300 -0.164 0.000 2.632 92 Y HA 0.223 4.773 4.550 0.001 0.000 0.329 92 Y C 0.431 176.278 175.900 -0.088 0.000 1.174 92 Y CA 0.336 58.348 58.100 -0.146 0.000 1.469 92 Y CB 0.312 38.668 38.460 -0.174 0.000 1.242 92 Y HN 0.274 nan 8.280 nan 0.000 0.540 93 S N 3.449 118.738 115.700 -0.685 0.000 2.513 93 S HA 0.395 4.865 4.470 0.001 0.000 0.299 93 S C 0.294 174.501 174.600 -0.656 0.000 1.087 93 S CA -0.535 57.384 58.200 -0.468 0.000 1.012 93 S CB 1.716 64.767 63.200 -0.248 0.000 1.044 93 S HN 0.816 nan 8.310 nan 0.000 0.485 94 S N 1.559 117.090 115.700 -0.281 0.000 2.458 94 S HA -0.003 4.468 4.470 0.001 0.000 0.223 94 S C 1.664 176.198 174.600 -0.111 0.000 1.019 94 S CA 1.052 59.168 58.200 -0.140 0.000 0.937 94 S CB -0.047 63.174 63.200 0.036 0.000 0.788 94 S HN 0.939 nan 8.310 nan 0.000 0.511 95 T N 0.906 115.396 114.554 -0.107 0.000 3.272 95 T HA 0.266 4.617 4.350 0.001 0.000 0.250 95 T C 0.399 175.043 174.700 -0.094 0.000 1.082 95 T CA -0.340 61.714 62.100 -0.078 0.000 0.968 95 T CB -0.808 68.026 68.868 -0.057 0.000 1.015 95 T HN 0.133 nan 8.240 nan 0.000 0.563 96 V N -1.699 118.139 119.914 -0.127 0.000 2.837 96 V HA 0.884 5.004 4.120 0.001 0.000 0.310 96 V C 1.717 177.748 176.094 -0.105 0.000 1.059 96 V CA -0.694 61.533 62.300 -0.121 0.000 1.004 96 V CB 0.518 32.255 31.823 -0.144 0.000 1.045 96 V HN 0.205 nan 8.190 nan 0.000 0.465 97 A N 1.497 124.252 122.820 -0.108 0.000 1.835 97 A HA 0.006 4.326 4.320 0.001 0.000 0.215 97 A C 1.186 178.712 177.584 -0.096 0.000 1.199 97 A CA 1.923 53.898 52.037 -0.104 0.000 0.615 97 A CB -0.467 18.454 19.000 -0.132 0.000 0.838 97 A HN 1.004 nan 8.150 nan 0.000 0.444 98 E N -0.815 119.312 120.200 -0.122 0.000 2.320 98 E HA 0.449 4.800 4.350 0.001 0.000 0.264 98 E C -0.840 175.737 176.600 -0.038 0.000 0.923 98 E CA -0.344 55.990 56.400 -0.109 0.000 0.796 98 E CB 1.299 30.828 29.700 -0.285 0.000 1.262 98 E HN 0.503 nan 8.360 nan 0.000 0.428 99 D N -0.184 120.263 120.400 0.078 0.000 2.403 99 D HA 0.283 4.924 4.640 0.001 0.000 0.278 99 D C 1.030 177.482 176.300 0.253 0.000 1.230 99 D CA -0.207 53.878 54.000 0.142 0.000 1.062 99 D CB 0.027 40.939 40.800 0.186 0.000 1.119 99 D HN 0.452 nan 8.370 nan 0.000 0.557 100 G N -2.620 106.319 108.800 0.231 0.000 2.777 100 G HA2 0.309 4.270 3.960 0.001 0.000 0.211 100 G HA3 0.309 4.270 3.960 0.001 0.000 0.211 100 G C 1.183 176.272 174.900 0.314 0.000 1.149 100 G CA -0.003 45.254 45.100 0.260 0.000 0.785 100 G HN 1.075 nan 8.290 nan 0.000 0.536 101 G N -0.917 108.010 108.800 0.212 0.000 2.249 101 G HA2 -0.182 3.778 3.960 0.001 0.000 0.273 101 G HA3 -0.182 3.778 3.960 0.001 0.000 0.273 101 G C -0.041 174.795 174.900 -0.107 0.000 1.036 101 G CA 0.392 45.381 45.100 -0.184 0.000 0.824 101 G HN 0.798 nan 8.290 nan 0.000 0.504 102 V N -0.240 119.713 119.914 0.066 0.000 2.540 102 V HA 0.914 5.035 4.120 0.001 0.000 0.302 102 V C 0.358 176.556 176.094 0.174 0.000 1.035 102 V CA -0.039 62.330 62.300 0.114 0.000 0.873 102 V CB 1.678 33.586 31.823 0.143 0.000 0.992 102 V HN 1.400 nan 8.190 nan 0.000 0.428 103 A N 5.338 128.276 122.820 0.198 0.000 2.587 103 A HA 0.939 5.260 4.320 0.001 0.000 0.293 103 A C -1.396 176.315 177.584 0.212 0.000 1.087 103 A CA -0.534 51.638 52.037 0.225 0.000 0.692 103 A CB 1.645 20.760 19.000 0.191 0.000 1.291 103 A HN 0.693 nan 8.150 nan 0.000 0.407 104 I N 1.613 122.283 120.570 0.167 0.000 2.466 104 I HA 0.514 4.685 4.170 0.001 0.000 0.289 104 I C -0.162 176.004 176.117 0.082 0.000 1.026 104 I CA -0.989 60.366 61.300 0.090 0.000 1.078 104 I CB 1.979 40.024 38.000 0.075 0.000 1.249 104 I HN 0.647 nan 8.210 nan 0.000 0.429 105 V N 2.454 122.392 119.914 0.041 0.000 3.093 105 V HA 0.894 5.014 4.120 0.001 0.000 0.320 105 V C -0.320 175.808 176.094 0.056 0.000 1.093 105 V CA -0.414 61.930 62.300 0.074 0.000 1.016 105 V CB 1.903 33.791 31.823 0.107 0.000 1.096 105 V HN 0.777 nan 8.190 nan 0.000 0.452 106 S N 0.376 116.210 115.700 0.224 0.000 2.543 106 S HA 0.407 4.877 4.470 0.001 0.000 0.273 106 S C 0.161 175.012 174.600 0.419 0.000 1.152 106 S CA -0.166 58.209 58.200 0.291 0.000 0.910 106 S CB 2.013 65.310 63.200 0.162 0.000 1.105 106 S HN 1.082 nan 8.310 nan 0.000 0.465 107 K N 2.433 123.087 120.400 0.422 0.000 2.097 107 K HA 0.104 4.425 4.320 0.001 0.000 0.205 107 K C -0.285 176.280 176.600 -0.058 0.000 1.050 107 K CA 1.210 57.582 56.287 0.142 0.000 0.938 107 K CB -0.076 32.441 32.500 0.027 0.000 0.718 107 K HN 0.670 nan 8.250 nan 0.000 0.442 108 Y N 0.487 120.713 120.300 -0.122 0.000 2.488 108 Y HA 0.319 4.869 4.550 0.001 0.000 0.325 108 Y C -2.113 173.322 175.900 -0.774 0.000 1.204 108 Y CA -3.361 54.521 58.100 -0.363 0.000 1.229 108 Y CB 0.733 39.065 38.460 -0.213 0.000 1.274 108 Y HN -0.050 nan 8.280 nan 0.000 0.493 109 P HA 0.037 nan 4.420 nan 0.000 0.265 109 P C -0.705 176.408 177.300 -0.312 0.000 1.193 109 P CA 0.432 62.916 63.100 -1.026 0.000 0.765 109 P CB 0.389 31.826 31.700 -0.438 0.000 0.823 110 I N 4.070 124.604 120.570 -0.059 0.000 2.291 110 I HA 0.131 4.301 4.170 0.001 0.000 0.292 110 I C 1.441 177.579 176.117 0.033 0.000 1.064 110 I CA -0.089 61.218 61.300 0.011 0.000 1.269 110 I CB 0.581 38.626 38.000 0.074 0.000 1.418 110 I HN 0.308 nan 8.210 nan 0.000 0.485 111 K N 4.030 124.431 120.400 0.002 0.000 2.296 111 K HA 0.053 4.373 4.320 0.001 0.000 0.200 111 K C 0.474 177.118 176.600 0.075 0.000 1.048 111 K CA 0.780 57.089 56.287 0.036 0.000 0.966 111 K CB 0.353 32.866 32.500 0.021 0.000 0.754 111 K HN 0.552 nan 8.250 nan 0.000 0.466 112 E N 0.988 121.237 120.200 0.082 0.000 2.321 112 E HA 0.117 4.468 4.350 0.001 0.000 0.281 112 E C -1.845 174.856 176.600 0.169 0.000 0.910 112 E CA -0.723 55.773 56.400 0.161 0.000 0.770 112 E CB 1.333 31.190 29.700 0.261 0.000 1.225 112 E HN -0.038 nan 8.360 nan 0.000 0.417 113 K N 4.895 125.437 120.400 0.238 0.000 2.471 113 K HA 0.605 4.926 4.320 0.001 0.000 0.252 113 K C -0.828 176.085 176.600 0.522 0.000 0.938 113 K CA -0.752 55.736 56.287 0.335 0.000 0.796 113 K CB 1.550 34.184 32.500 0.223 0.000 1.161 113 K HN 0.350 nan 8.250 nan 0.000 0.425 114 I N 2.836 123.736 120.570 0.550 0.000 2.582 114 I HA 0.176 4.347 4.170 0.001 0.000 0.292 114 I C -0.557 175.528 176.117 -0.053 0.000 1.066 114 I CA -0.975 60.530 61.300 0.341 0.000 1.053 114 I CB 2.579 40.830 38.000 0.418 0.000 1.241 114 I HN 0.749 nan 8.210 nan 0.000 0.421 115 Q N 5.164 124.642 119.800 -0.535 0.000 2.248 115 Q HA 0.562 4.903 4.340 0.001 0.000 0.263 115 Q C -1.204 174.375 176.000 -0.702 0.000 1.007 115 Q CA -0.722 54.532 55.803 -0.914 0.000 0.877 115 Q CB 2.869 30.616 28.738 -1.651 0.000 1.315 115 Q HN 0.579 nan 8.270 nan 0.000 0.454 116 H N 0.935 119.412 119.070 -0.988 0.000 3.017 116 H HA 0.338 4.895 4.556 0.001 0.000 0.340 116 H C -1.908 172.909 175.328 -0.852 0.000 1.014 116 H CA -0.459 54.998 56.048 -0.984 0.000 1.341 116 H CB 1.801 30.532 29.762 -1.718 0.000 1.739 116 H HN 0.558 nan 8.280 nan 0.000 0.506 117 V N 6.534 126.157 119.914 -0.486 0.000 2.432 117 V HA 0.159 4.279 4.120 0.001 0.000 0.275 117 V C 0.267 176.307 176.094 -0.090 0.000 1.043 117 V CA -0.508 61.617 62.300 -0.291 0.000 0.925 117 V CB 0.313 32.035 31.823 -0.168 0.000 0.985 117 V HN 0.462 nan 8.190 nan 0.000 0.466 118 F N 3.875 123.898 119.950 0.122 0.000 2.602 118 F HA 0.127 4.655 4.527 0.001 0.000 0.367 118 F C 1.567 177.418 175.800 0.086 0.000 1.126 118 F CA 0.016 58.115 58.000 0.165 0.000 1.321 118 F CB 0.296 39.364 39.000 0.113 0.000 1.094 118 F HN 0.495 nan 8.300 nan 0.000 0.594 119 K N 0.637 121.224 120.400 0.311 0.000 2.167 119 K HA 0.029 4.350 4.320 0.001 0.000 0.203 119 K C 0.395 177.069 176.600 0.123 0.000 1.052 119 K CA 0.739 57.121 56.287 0.158 0.000 0.956 119 K CB -0.010 32.571 32.500 0.136 0.000 0.735 119 K HN 0.492 nan 8.250 nan 0.000 0.451 120 S N 0.400 116.177 115.700 0.128 0.000 2.554 120 S HA 0.558 5.029 4.470 0.001 0.000 0.278 120 S C 0.045 174.690 174.600 0.075 0.000 1.242 120 S CA -0.864 57.377 58.200 0.069 0.000 1.051 120 S CB 1.910 65.118 63.200 0.012 0.000 0.986 120 S HN 0.336 nan 8.310 nan 0.000 0.502 121 G N 0.017 108.856 108.800 0.065 0.000 2.760 121 G HA2 0.474 4.434 3.960 0.001 0.000 0.296 121 G HA3 0.474 4.434 3.960 0.001 0.000 0.296 121 G C -1.089 173.856 174.900 0.074 0.000 1.427 121 G CA -0.500 44.640 45.100 0.066 0.000 1.109 121 G HN 0.855 nan 8.290 nan 0.000 0.553 122 c N 1.443 120.089 118.600 0.076 0.000 2.382 122 c HA 0.825 5.396 4.570 0.001 0.000 0.363 122 c C 1.568 175.714 174.090 0.093 0.000 1.213 122 c CA 0.560 56.949 56.329 0.100 0.000 2.363 122 c CB 0.170 42.744 42.510 0.107 0.000 2.397 122 c HN 1.167 nan 8.230 nan 0.000 0.573 123 G N 2.371 111.230 108.800 0.099 0.000 2.614 123 G HA2 0.168 4.129 3.960 0.001 0.000 0.229 123 G HA3 0.168 4.129 3.960 0.001 0.000 0.229 123 G C 0.335 175.392 174.900 0.262 0.000 1.232 123 G CA 0.851 46.042 45.100 0.151 0.000 0.857 123 G HN 1.120 nan 8.290 nan 0.000 0.560 124 F N -0.615 119.329 119.950 -0.010 0.000 2.574 124 F HA -0.280 4.248 4.527 0.001 0.000 0.630 124 F C 1.727 177.510 175.800 -0.030 0.000 0.496 124 F CA 2.237 60.229 58.000 -0.014 0.000 0.836 124 F CB -0.736 38.264 39.000 -0.000 0.000 1.679 124 F HN 0.549 nan 8.300 nan 0.000 0.260 125 D N -0.394 120.099 120.400 0.155 0.000 2.367 125 D HA 0.040 4.680 4.640 0.001 0.000 0.207 125 D C 1.683 178.003 176.300 0.033 0.000 1.034 125 D CA 1.030 55.070 54.000 0.067 0.000 0.861 125 D CB -0.208 40.630 40.800 0.064 0.000 0.943 125 D HN 0.514 nan 8.370 nan 0.000 0.515 126 N N -0.031 118.690 118.700 0.035 0.000 2.325 126 N HA -0.109 4.632 4.740 0.001 0.000 0.182 126 N C 0.274 175.773 175.510 -0.019 0.000 1.088 126 N CA 0.183 53.247 53.050 0.023 0.000 0.879 126 N CB 0.051 38.562 38.487 0.040 0.000 0.983 126 N HN -0.148 nan 8.380 nan 0.000 0.471 127 D N 1.273 121.642 120.400 -0.052 0.000 2.977 127 D HA 0.074 4.715 4.640 0.001 0.000 0.241 127 D C -0.637 175.600 176.300 -0.104 0.000 1.206 127 D CA 0.036 53.979 54.000 -0.094 0.000 0.902 127 D CB -0.556 40.156 40.800 -0.147 0.000 1.131 127 D HN 0.409 nan 8.370 nan 0.000 0.447 128 S N -0.499 115.154 115.700 -0.078 0.000 2.615 128 S HA 0.300 4.771 4.470 0.001 0.000 0.268 128 S C -0.444 174.124 174.600 -0.053 0.000 1.146 128 S CA -1.049 57.104 58.200 -0.078 0.000 0.818 128 S CB 0.698 63.848 63.200 -0.083 0.000 1.111 128 S HN -0.033 nan 8.310 nan 0.000 0.465 129 N N 1.117 119.786 118.700 -0.051 0.000 2.575 129 N HA 0.271 5.012 4.740 0.001 0.000 0.275 129 N C -0.680 174.824 175.510 -0.011 0.000 1.202 129 N CA -0.152 52.857 53.050 -0.068 0.000 0.945 129 N CB 0.053 38.461 38.487 -0.131 0.000 1.247 129 N HN 0.482 nan 8.380 nan 0.000 0.510 130 K N -0.091 120.349 120.400 0.066 0.000 2.414 130 K HA 0.327 4.648 4.320 0.001 0.000 0.272 130 K C 0.892 177.475 176.600 -0.028 0.000 0.993 130 K CA 0.190 56.556 56.287 0.130 0.000 0.964 130 K CB 0.621 33.252 32.500 0.218 0.000 0.925 130 K HN 0.329 nan 8.250 nan 0.000 0.487 131 G N 1.452 110.085 108.800 -0.278 0.000 2.485 131 G HA2 0.359 4.320 3.960 0.001 0.000 0.182 131 G HA3 0.359 4.320 3.960 0.001 0.000 0.182 131 G C -1.809 172.730 174.900 -0.602 0.000 1.172 131 G CA -0.747 43.623 45.100 -1.216 0.000 0.996 131 G HN 0.553 nan 8.290 nan 0.000 0.496 132 F N -0.987 118.611 119.950 -0.587 0.000 2.626 132 F HA 0.865 5.392 4.527 0.001 0.000 0.311 132 F C -0.990 174.674 175.800 -0.226 0.000 1.088 132 F CA -1.477 56.358 58.000 -0.275 0.000 0.949 132 F CB 1.913 40.782 39.000 -0.218 0.000 1.322 132 F HN 0.417 nan 8.300 nan 0.000 0.461 133 V N 2.523 122.514 119.914 0.128 0.000 2.495 133 V HA 0.359 4.480 4.120 0.001 0.000 0.298 133 V C -1.344 174.930 176.094 0.299 0.000 1.031 133 V CA -0.777 61.587 62.300 0.108 0.000 0.871 133 V CB 1.443 33.401 31.823 0.224 0.000 0.988 133 V HN 0.844 nan 8.190 nan 0.000 0.432 134 Y N 4.026 124.432 120.300 0.178 0.000 2.360 134 Y HA 0.722 5.273 4.550 0.001 0.000 0.337 134 Y C 0.169 176.237 175.900 0.280 0.000 1.039 134 Y CA -0.425 57.832 58.100 0.261 0.000 1.109 134 Y CB 1.931 40.593 38.460 0.337 0.000 1.201 134 Y HN 0.738 nan 8.280 nan 0.000 0.458 135 T N 3.847 118.037 114.554 -0.607 0.000 2.881 135 T HA 0.338 4.689 4.350 0.001 0.000 0.290 135 T C -1.263 172.995 174.700 -0.737 0.000 1.000 135 T CA -1.159 60.630 62.100 -0.519 0.000 0.978 135 T CB 1.456 70.233 68.868 -0.151 0.000 0.997 135 T HN 0.761 nan 8.240 nan 0.000 0.443 136 K N 4.064 124.160 120.400 -0.507 0.000 2.248 136 K HA 0.568 4.889 4.320 0.001 0.000 0.281 136 K C -0.960 175.504 176.600 -0.227 0.000 1.054 136 K CA -0.762 55.339 56.287 -0.311 0.000 0.903 136 K CB 0.461 32.965 32.500 0.007 0.000 1.077 136 K HN 0.684 nan 8.250 nan 0.000 0.474 137 I N 2.953 123.362 120.570 -0.269 0.000 2.603 137 I HA 0.218 4.389 4.170 0.001 0.000 0.300 137 I C -0.408 175.605 176.117 -0.172 0.000 1.017 137 I CA -0.855 60.338 61.300 -0.178 0.000 1.098 137 I CB 2.078 39.987 38.000 -0.150 0.000 1.279 137 I HN 0.663 nan 8.210 nan 0.000 0.437 138 E N 6.333 126.460 120.200 -0.122 0.000 2.114 138 E HA 0.271 4.622 4.350 0.001 0.000 0.266 138 E C -0.959 175.602 176.600 -0.064 0.000 0.896 138 E CA -0.725 55.621 56.400 -0.090 0.000 0.750 138 E CB 1.079 30.749 29.700 -0.051 0.000 1.121 138 E HN 0.444 nan 8.360 nan 0.000 0.413 139 K N 4.493 124.812 120.400 -0.135 0.000 2.358 139 K HA 0.266 4.586 4.320 0.001 0.000 0.260 139 K C -0.673 175.879 176.600 -0.079 0.000 0.956 139 K CA -0.387 55.775 56.287 -0.208 0.000 0.834 139 K CB 0.505 32.596 32.500 -0.682 0.000 1.102 139 K HN 0.716 nan 8.250 nan 0.000 0.431 140 N N 3.540 122.266 118.700 0.043 0.000 2.725 140 N HA -0.265 4.476 4.740 0.001 0.000 0.251 140 N C 0.513 176.030 175.510 0.012 0.000 1.031 140 N CA 0.461 53.534 53.050 0.038 0.000 0.720 140 N CB -0.883 37.617 38.487 0.022 0.000 0.930 140 N HN 1.100 nan 8.380 nan 0.000 0.543 141 G N -0.956 107.851 108.800 0.012 0.000 2.347 141 G HA2 -0.388 3.573 3.960 0.001 0.000 0.247 141 G HA3 -0.388 3.573 3.960 0.001 0.000 0.247 141 G C 0.180 175.080 174.900 0.001 0.000 1.037 141 G CA 0.966 46.071 45.100 0.009 0.000 0.622 141 G HN 0.456 nan 8.290 nan 0.000 0.521 142 K N 0.687 121.080 120.400 -0.012 0.000 2.087 142 K HA 0.451 4.771 4.320 0.001 0.000 0.255 142 K C -0.064 176.516 176.600 -0.032 0.000 0.988 142 K CA -0.526 55.755 56.287 -0.010 0.000 0.915 142 K CB 0.733 33.229 32.500 -0.007 0.000 1.043 142 K HN 0.317 nan 8.250 nan 0.000 0.457 143 N N 0.376 119.068 118.700 -0.014 0.000 2.456 143 N HA 0.324 5.065 4.740 0.001 0.000 0.288 143 N C -1.433 174.023 175.510 -0.089 0.000 1.059 143 N CA -0.489 52.517 53.050 -0.072 0.000 0.946 143 N CB 1.633 40.110 38.487 -0.017 0.000 1.150 143 N HN 0.080 nan 8.380 nan 0.000 0.479 144 V N 2.775 122.547 119.914 -0.238 0.000 3.078 144 V HA 0.436 4.557 4.120 0.001 0.000 0.311 144 V C -1.450 174.431 176.094 -0.355 0.000 1.138 144 V CA -0.537 61.693 62.300 -0.117 0.000 1.007 144 V CB 2.111 33.935 31.823 0.001 0.000 1.045 144 V HN 0.735 nan 8.190 nan 0.000 0.432 145 H N 3.248 122.389 119.070 0.118 0.000 2.689 145 H HA 0.606 5.162 4.556 0.001 0.000 0.346 145 H C -1.386 174.032 175.328 0.149 0.000 1.037 145 H CA -0.491 55.613 56.048 0.093 0.000 1.234 145 H CB 2.064 31.941 29.762 0.192 0.000 1.572 145 H HN 0.436 nan 8.280 nan 0.000 0.524 146 V N 5.278 125.266 119.914 0.123 0.000 2.487 146 V HA 0.337 4.458 4.120 0.001 0.000 0.298 146 V C 0.158 176.333 176.094 0.136 0.000 1.028 146 V CA -0.570 61.811 62.300 0.135 0.000 0.860 146 V CB 2.095 33.923 31.823 0.008 0.000 0.991 146 V HN 0.601 nan 8.190 nan 0.000 0.427 147 I N 3.914 124.602 120.570 0.196 0.000 2.355 147 I HA 0.568 4.739 4.170 0.001 0.000 0.288 147 I C 0.757 176.971 176.117 0.163 0.000 0.999 147 I CA -0.241 61.185 61.300 0.209 0.000 1.163 147 I CB 1.778 39.879 38.000 0.169 0.000 1.316 147 I HN 0.734 nan 8.210 nan 0.000 0.454 148 G N 3.256 112.159 108.800 0.172 0.000 2.367 148 G HA2 0.591 4.552 3.960 0.001 0.000 0.314 148 G HA3 0.591 4.552 3.960 0.001 0.000 0.314 148 G C -0.686 174.338 174.900 0.207 0.000 1.130 148 G CA -0.197 44.995 45.100 0.153 0.000 0.864 148 G HN 0.481 nan 8.290 nan 0.000 0.486 149 T N -0.998 113.686 114.554 0.217 0.000 2.853 149 T HA 0.498 4.849 4.350 0.001 0.000 0.311 149 T C -1.697 173.207 174.700 0.340 0.000 1.307 149 T CA -0.737 61.539 62.100 0.294 0.000 1.019 149 T CB 1.637 70.714 68.868 0.349 0.000 1.264 149 T HN 0.693 nan 8.240 nan 0.000 0.497 150 H N 2.635 121.857 119.070 0.254 0.000 3.036 150 H HA 0.421 4.977 4.556 0.001 0.000 0.295 150 H C 0.273 175.783 175.328 0.304 0.000 1.124 150 H CA -0.580 55.603 56.048 0.224 0.000 1.507 150 H CB 0.943 30.800 29.762 0.159 0.000 1.591 150 H HN 0.923 nan 8.280 nan 0.000 0.510 151 T N 1.111 115.766 114.554 0.169 0.000 2.698 151 T HA -0.011 4.340 4.350 0.001 0.000 0.295 151 T C 0.650 175.265 174.700 -0.142 0.000 1.007 151 T CA -0.770 61.339 62.100 0.015 0.000 0.980 151 T CB 0.992 69.829 68.868 -0.052 0.000 1.036 151 T HN 0.589 nan 8.240 nan 0.000 0.526 152 Q N 0.831 120.547 119.800 -0.140 0.000 2.269 152 Q HA 0.174 4.515 4.340 0.001 0.000 0.300 152 Q C -0.334 175.614 176.000 -0.086 0.000 1.070 152 Q CA 0.442 56.183 55.803 -0.103 0.000 0.957 152 Q CB -0.161 28.520 28.738 -0.094 0.000 1.131 152 Q HN 0.696 nan 8.270 nan 0.000 0.377 153 S N 3.520 119.176 115.700 -0.073 0.000 2.617 153 S HA 0.142 4.613 4.470 0.001 0.000 0.269 153 S C -0.612 173.965 174.600 -0.038 0.000 1.292 153 S CA -0.722 57.454 58.200 -0.041 0.000 1.010 153 S CB 0.542 63.739 63.200 -0.004 0.000 0.944 153 S HN 0.678 nan 8.310 nan 0.000 0.536 154 E N 1.878 122.042 120.200 -0.060 0.000 2.292 154 E HA 0.110 4.460 4.350 0.001 0.000 0.265 154 E C -0.843 175.724 176.600 -0.055 0.000 1.093 154 E CA 0.111 56.475 56.400 -0.061 0.000 0.922 154 E CB 0.321 29.966 29.700 -0.091 0.000 1.001 154 E HN 0.285 nan 8.360 nan 0.000 0.444 155 D N 1.230 121.609 120.400 -0.035 0.000 2.481 155 D HA 0.180 4.821 4.640 0.001 0.000 0.244 155 D C 0.387 176.650 176.300 -0.062 0.000 1.057 155 D CA -0.591 53.380 54.000 -0.048 0.000 0.848 155 D CB 1.874 42.659 40.800 -0.024 0.000 1.388 155 D HN 0.139 nan 8.370 nan 0.000 0.475 156 S N 2.176 117.817 115.700 -0.098 0.000 2.356 156 S HA -0.137 4.333 4.470 0.001 0.000 0.223 156 S C 1.797 176.339 174.600 -0.096 0.000 1.032 156 S CA 0.715 58.861 58.200 -0.089 0.000 1.005 156 S CB 0.034 63.172 63.200 -0.103 0.000 0.867 156 S HN 0.478 nan 8.310 nan 0.000 0.449 157 R N 0.900 121.310 120.500 -0.151 0.000 2.096 157 R HA -0.046 4.295 4.340 0.001 0.000 0.240 157 R C 1.097 177.372 176.300 -0.041 0.000 1.139 157 R CA 0.477 56.520 56.100 -0.095 0.000 0.952 157 R CB -1.787 28.469 30.300 -0.073 0.000 0.854 157 R HN 0.370 nan 8.270 nan 0.000 0.436 158 c N 1.839 120.425 118.600 -0.025 0.000 2.538 158 c HA 0.129 4.699 4.570 0.001 0.000 0.408 158 c C 1.548 175.620 174.090 -0.030 0.000 1.421 158 c CA -0.788 55.537 56.329 -0.008 0.000 1.642 158 c CB -0.734 41.798 42.510 0.037 0.000 2.553 158 c HN 0.469 nan 8.230 nan 0.000 0.604 159 G N 3.305 112.044 108.800 -0.101 0.000 2.287 159 G HA2 0.370 4.330 3.960 0.001 0.000 0.235 159 G HA3 0.370 4.330 3.960 0.001 0.000 0.235 159 G C 0.415 175.315 174.900 0.000 0.000 1.258 159 G CA 0.142 45.176 45.100 -0.110 0.000 0.884 159 G HN 1.388 nan 8.290 nan 0.000 0.518 160 A N 1.599 124.422 122.820 0.005 0.000 2.540 160 A HA 0.510 4.831 4.320 0.001 0.000 0.264 160 A C 1.719 179.339 177.584 0.060 0.000 1.080 160 A CA 1.224 53.276 52.037 0.026 0.000 0.776 160 A CB -0.576 18.432 19.000 0.013 0.000 1.011 160 A HN 2.633 nan 8.150 nan 0.000 0.514 161 G N 1.771 110.608 108.800 0.062 0.000 2.213 161 G HA2 -0.263 3.698 3.960 0.001 0.000 0.226 161 G HA3 -0.263 3.698 3.960 0.001 0.000 0.226 161 G C 0.814 175.759 174.900 0.076 0.000 0.992 161 G CA 0.860 45.994 45.100 0.057 0.000 0.632 161 G HN 0.903 nan 8.290 nan 0.000 0.511 162 H N 1.058 120.116 119.070 -0.019 0.000 2.423 162 H HA 0.107 4.664 4.556 0.001 0.000 0.297 162 H C 2.320 177.630 175.328 -0.031 0.000 1.075 162 H CA 1.868 57.903 56.048 -0.022 0.000 1.342 162 H CB -0.002 29.752 29.762 -0.015 0.000 1.395 162 H HN 0.500 nan 8.280 nan 0.000 0.530 163 D N 0.003 120.441 120.400 0.064 0.000 2.269 163 D HA -0.249 4.391 4.640 0.001 0.000 0.191 163 D C 2.230 178.502 176.300 -0.047 0.000 1.007 163 D CA 1.728 55.729 54.000 0.002 0.000 0.855 163 D CB -0.326 40.470 40.800 -0.007 0.000 0.979 163 D HN 0.273 nan 8.370 nan 0.000 0.452 164 R N 0.673 121.145 120.500 -0.048 0.000 2.070 164 R HA -0.119 4.221 4.340 0.001 0.000 0.233 164 R C 2.125 178.361 176.300 -0.107 0.000 1.137 164 R CA 1.500 57.559 56.100 -0.068 0.000 0.945 164 R CB -0.000 30.272 30.300 -0.047 0.000 0.845 164 R HN 0.101 nan 8.270 nan 0.000 0.430 165 K N 0.104 120.423 120.400 -0.136 0.000 2.074 165 K HA -0.157 4.163 4.320 0.001 0.000 0.209 165 K C 2.107 178.586 176.600 -0.200 0.000 1.048 165 K CA 1.804 57.979 56.287 -0.185 0.000 0.926 165 K CB -0.152 32.187 32.500 -0.269 0.000 0.713 165 K HN 0.285 nan 8.250 nan 0.000 0.444 166 I N 0.418 120.860 120.570 -0.213 0.000 2.286 166 I HA -0.243 3.928 4.170 0.001 0.000 0.245 166 I C 2.437 178.439 176.117 -0.192 0.000 1.104 166 I CA 0.988 62.180 61.300 -0.179 0.000 1.397 166 I CB -0.213 37.713 38.000 -0.123 0.000 1.072 166 I HN 0.160 nan 8.210 nan 0.000 0.417 167 R N 0.764 121.160 120.500 -0.175 0.000 2.103 167 R HA -0.208 4.133 4.340 0.001 0.000 0.242 167 R C 2.416 178.593 176.300 -0.205 0.000 1.142 167 R CA 1.686 57.666 56.100 -0.200 0.000 0.960 167 R CB -0.466 29.752 30.300 -0.137 0.000 0.858 167 R HN 0.385 nan 8.270 nan 0.000 0.439 168 A N 1.348 124.070 122.820 -0.163 0.000 1.877 168 A HA -0.206 4.114 4.320 0.001 0.000 0.216 168 A C 1.931 179.427 177.584 -0.146 0.000 1.186 168 A CA 1.469 53.418 52.037 -0.147 0.000 0.620 168 A CB -0.418 18.509 19.000 -0.121 0.000 0.822 168 A HN 0.346 nan 8.150 nan 0.000 0.443 169 E N -0.412 119.702 120.200 -0.143 0.000 2.085 169 E HA -0.266 4.085 4.350 0.001 0.000 0.194 169 E C 2.276 178.798 176.600 -0.130 0.000 0.994 169 E CA 1.521 57.855 56.400 -0.109 0.000 0.801 169 E CB -0.253 29.394 29.700 -0.088 0.000 0.743 169 E HN 0.746 nan 8.360 nan 0.000 0.453 170 Q N -0.082 119.560 119.800 -0.265 0.000 2.119 170 Q HA -0.102 4.239 4.340 0.001 0.000 0.201 170 Q C 2.214 178.029 176.000 -0.308 0.000 0.972 170 Q CA 1.235 56.732 55.803 -0.510 0.000 0.847 170 Q CB -0.018 28.023 28.738 -1.161 0.000 0.903 170 Q HN 0.350 nan 8.270 nan 0.000 0.433 171 M N 0.134 119.591 119.600 -0.238 0.000 2.156 171 M HA -0.129 4.352 4.480 0.001 0.000 0.264 171 M C 1.898 178.131 176.300 -0.111 0.000 1.067 171 M CA 1.343 56.550 55.300 -0.156 0.000 1.131 171 M CB -0.232 32.270 32.600 -0.163 0.000 1.368 171 M HN 0.020 nan 8.290 nan 0.000 0.416 172 K N 0.631 120.974 120.400 -0.095 0.000 2.103 172 K HA -0.174 4.146 4.320 0.001 0.000 0.207 172 K C 1.779 178.369 176.600 -0.016 0.000 1.048 172 K CA 1.356 57.608 56.287 -0.058 0.000 0.930 172 K CB -0.219 32.251 32.500 -0.050 0.000 0.716 172 K HN 0.419 nan 8.250 nan 0.000 0.444 173 E N 0.620 120.834 120.200 0.023 0.000 2.160 173 E HA -0.186 4.165 4.350 0.001 0.000 0.195 173 E C 1.986 178.596 176.600 0.018 0.000 0.991 173 E CA 1.003 57.465 56.400 0.103 0.000 0.810 173 E CB -0.070 29.788 29.700 0.264 0.000 0.742 173 E HN 0.342 nan 8.360 nan 0.000 0.466 174 I N 0.744 121.244 120.570 -0.117 0.000 2.206 174 I HA -0.228 3.943 4.170 0.001 0.000 0.239 174 I C 2.714 178.721 176.117 -0.184 0.000 1.078 174 I CA 1.142 62.184 61.300 -0.429 0.000 1.367 174 I CB -0.463 37.242 38.000 -0.492 0.000 1.078 174 I HN 0.107 nan 8.210 nan 0.000 0.413 175 S N 0.113 115.742 115.700 -0.119 0.000 2.419 175 S HA -0.251 4.219 4.470 0.001 0.000 0.235 175 S C 1.604 176.186 174.600 -0.030 0.000 1.019 175 S CA 1.733 59.888 58.200 -0.074 0.000 0.982 175 S CB -0.461 62.692 63.200 -0.079 0.000 0.789 175 S HN 0.407 nan 8.310 nan 0.000 0.490 176 D N 0.859 121.258 120.400 -0.003 0.000 2.103 176 D HA -0.024 4.616 4.640 0.001 0.000 0.199 176 D C 1.558 177.887 176.300 0.049 0.000 0.978 176 D CA 0.889 54.904 54.000 0.025 0.000 0.829 176 D CB -0.494 40.337 40.800 0.051 0.000 0.981 176 D HN 0.414 nan 8.370 nan 0.000 0.464 177 F N 0.365 120.283 119.950 -0.053 0.000 2.192 177 F HA -0.206 4.321 4.527 0.001 0.000 0.301 177 F C 1.869 177.612 175.800 -0.096 0.000 1.079 177 F CA 1.113 59.097 58.000 -0.027 0.000 1.303 177 F CB -0.067 38.964 39.000 0.051 0.000 1.024 177 F HN -0.112 nan 8.300 nan 0.000 0.494 178 V N 0.552 120.451 119.914 -0.027 0.000 2.379 178 V HA -0.237 3.883 4.120 0.001 0.000 0.245 178 V C 2.309 178.313 176.094 -0.150 0.000 1.044 178 V CA 2.038 64.257 62.300 -0.135 0.000 1.036 178 V CB -0.588 31.188 31.823 -0.077 0.000 0.664 178 V HN 0.258 nan 8.190 nan 0.000 0.453 179 K N 0.457 120.810 120.400 -0.079 0.000 2.002 179 K HA -0.168 4.152 4.320 0.001 0.000 0.209 179 K C 2.084 178.623 176.600 -0.101 0.000 1.048 179 K CA 1.500 57.758 56.287 -0.049 0.000 0.930 179 K CB -0.252 32.229 32.500 -0.032 0.000 0.714 179 K HN 0.371 nan 8.250 nan 0.000 0.438 180 K N 0.800 121.115 120.400 -0.141 0.000 2.504 180 K HA -0.094 4.226 4.320 0.001 0.000 0.195 180 K C 1.724 178.182 176.600 -0.237 0.000 1.036 180 K CA 0.657 56.852 56.287 -0.153 0.000 0.984 180 K CB 0.104 32.533 32.500 -0.118 0.000 0.788 180 K HN -0.086 nan 8.250 nan 0.000 0.488 181 K N 1.101 121.285 120.400 -0.360 0.000 2.459 181 K HA -0.021 4.299 4.320 0.001 0.000 0.193 181 K C 0.026 176.490 176.600 -0.226 0.000 1.030 181 K CA 0.294 56.324 56.287 -0.427 0.000 1.026 181 K CB 0.008 32.073 32.500 -0.725 0.000 0.809 181 K HN -0.022 nan 8.250 nan 0.000 0.504 182 N N 0.781 119.394 118.700 -0.145 0.000 2.756 182 N HA -0.193 4.548 4.740 0.001 0.000 0.248 182 N C -1.194 174.293 175.510 -0.039 0.000 1.062 182 N CA 0.699 53.706 53.050 -0.071 0.000 0.696 182 N CB -1.265 37.183 38.487 -0.064 0.000 0.946 182 N HN 0.280 nan 8.380 nan 0.000 0.548 183 I N 0.821 121.381 120.570 -0.017 0.000 2.474 183 I HA 0.174 4.345 4.170 0.001 0.000 0.287 183 I C -1.568 174.608 176.117 0.098 0.000 1.048 183 I CA -1.514 59.782 61.300 -0.008 0.000 1.383 183 I CB 0.555 38.424 38.000 -0.218 0.000 1.412 183 I HN -0.066 nan 8.210 nan 0.000 0.531 184 P HA 0.044 nan 4.420 nan 0.000 0.264 184 P C 0.199 177.520 177.300 0.035 0.000 1.193 184 P CA -0.075 63.050 63.100 0.042 0.000 0.763 184 P CB 0.385 32.123 31.700 0.064 0.000 0.810 185 K N 2.059 122.397 120.400 -0.103 0.000 2.362 185 K HA -0.163 4.158 4.320 0.001 0.000 0.202 185 K C 1.002 177.573 176.600 -0.049 0.000 1.045 185 K CA 1.397 57.560 56.287 -0.207 0.000 0.936 185 K CB -0.200 32.165 32.500 -0.225 0.000 0.747 185 K HN 0.631 nan 8.250 nan 0.000 0.467 186 D N 0.580 120.985 120.400 0.009 0.000 2.342 186 D HA -0.020 4.620 4.640 0.001 0.000 0.221 186 D C -0.397 175.946 176.300 0.071 0.000 1.101 186 D CA 0.100 54.118 54.000 0.030 0.000 0.837 186 D CB 0.119 40.930 40.800 0.019 0.000 0.938 186 D HN 0.151 nan 8.370 nan 0.000 0.508 187 E N 0.062 120.336 120.200 0.124 0.000 2.212 187 E HA 0.334 4.684 4.350 0.001 0.000 0.268 187 E C -0.609 176.098 176.600 0.178 0.000 0.902 187 E CA -0.778 55.725 56.400 0.171 0.000 0.779 187 E CB 1.750 31.610 29.700 0.266 0.000 1.172 187 E HN -0.077 nan 8.360 nan 0.000 0.409 188 T N 1.187 115.825 114.554 0.139 0.000 2.907 188 T HA 0.235 4.585 4.350 0.001 0.000 0.298 188 T C -0.151 174.582 174.700 0.053 0.000 1.017 188 T CA -0.460 61.656 62.100 0.026 0.000 1.118 188 T CB 0.767 69.580 68.868 -0.092 0.000 0.948 188 T HN 0.104 nan 8.240 nan 0.000 0.531 189 V N 3.749 123.604 119.914 -0.098 0.000 2.349 189 V HA 0.304 4.424 4.120 0.001 0.000 0.284 189 V C -1.044 175.010 176.094 -0.066 0.000 1.014 189 V CA -0.930 61.342 62.300 -0.047 0.000 0.826 189 V CB 0.339 32.014 31.823 -0.246 0.000 1.009 189 V HN 0.802 nan 8.190 nan 0.000 0.431 190 Y N 5.035 125.379 120.300 0.074 0.000 2.299 190 Y HA 0.639 5.189 4.550 0.001 0.000 0.326 190 Y C 0.336 176.280 175.900 0.074 0.000 1.164 190 Y CA -0.351 57.787 58.100 0.064 0.000 1.234 190 Y CB 1.311 39.796 38.460 0.042 0.000 1.219 190 Y HN 0.437 nan 8.280 nan 0.000 0.497 191 I N 2.293 123.002 120.570 0.232 0.000 2.533 191 I HA 0.748 4.918 4.170 0.001 0.000 0.290 191 I C 0.057 176.288 176.117 0.190 0.000 1.056 191 I CA -0.488 60.918 61.300 0.177 0.000 1.057 191 I CB 2.175 40.254 38.000 0.130 0.000 1.240 191 I HN 0.743 nan 8.210 nan 0.000 0.423 192 G N 2.873 111.765 108.800 0.153 0.000 2.576 192 G HA2 0.774 4.735 3.960 0.001 0.000 0.290 192 G HA3 0.774 4.735 3.960 0.001 0.000 0.290 192 G C -0.914 174.063 174.900 0.129 0.000 1.442 192 G CA -0.171 45.003 45.100 0.123 0.000 0.792 192 G HN 1.068 nan 8.290 nan 0.000 0.491 193 G N -0.607 108.270 108.800 0.128 0.000 2.347 193 G HA2 0.402 4.362 3.960 0.001 0.000 0.341 193 G HA3 0.402 4.362 3.960 0.001 0.000 0.341 193 G C -1.462 173.547 174.900 0.182 0.000 1.287 193 G CA -0.024 45.153 45.100 0.129 0.000 0.984 193 G HN 1.019 nan 8.290 nan 0.000 0.526 194 D N 0.565 121.062 120.400 0.162 0.000 2.349 194 D HA 0.261 4.902 4.640 0.001 0.000 0.266 194 D C 1.584 178.086 176.300 0.337 0.000 1.293 194 D CA -0.087 54.043 54.000 0.217 0.000 0.926 194 D CB 0.264 41.124 40.800 0.100 0.000 1.090 194 D HN 0.381 nan 8.370 nan 0.000 0.502 195 L N 3.205 124.628 121.223 0.334 0.000 2.628 195 L HA 0.109 4.450 4.340 0.001 0.000 0.229 195 L C 0.690 177.679 176.870 0.199 0.000 1.137 195 L CA -0.329 54.669 54.840 0.264 0.000 0.909 195 L CB -0.432 41.781 42.059 0.256 0.000 1.137 195 L HN 0.417 nan 8.230 nan 0.000 0.470 196 N N 1.256 120.085 118.700 0.215 0.000 2.702 196 N HA -0.163 4.578 4.740 0.001 0.000 0.255 196 N C -0.796 174.783 175.510 0.115 0.000 0.983 196 N CA 0.529 53.656 53.050 0.129 0.000 0.768 196 N CB -0.833 37.691 38.487 0.062 0.000 0.918 196 N HN 0.085 nan 8.380 nan 0.000 0.540 197 V N 0.812 120.851 119.914 0.208 0.000 2.488 197 V HA 0.221 4.341 4.120 0.001 0.000 0.293 197 V C 0.381 176.672 176.094 0.329 0.000 1.027 197 V CA -1.102 61.311 62.300 0.187 0.000 0.862 197 V CB 2.062 33.935 31.823 0.084 0.000 1.008 197 V HN 0.209 nan 8.190 nan 0.000 0.428 198 N N 3.550 122.398 118.700 0.246 0.000 2.492 198 N HA 0.119 4.860 4.740 0.001 0.000 0.260 198 N C -0.057 175.645 175.510 0.320 0.000 1.215 198 N CA 0.030 53.240 53.050 0.266 0.000 0.923 198 N CB 0.994 39.573 38.487 0.152 0.000 1.092 198 N HN 0.720 nan 8.380 nan 0.000 0.448 199 K N 1.100 121.660 120.400 0.267 0.000 2.336 199 K HA 0.212 4.532 4.320 0.001 0.000 0.262 199 K C 0.607 177.104 176.600 -0.171 0.000 0.992 199 K CA 0.624 56.899 56.287 -0.019 0.000 0.927 199 K CB 0.093 32.463 32.500 -0.217 0.000 0.956 199 K HN 0.697 nan 8.250 nan 0.000 0.495 200 G N 1.844 110.371 108.800 -0.454 0.000 2.390 200 G HA2 -0.267 3.694 3.960 0.001 0.000 0.299 200 G HA3 -0.267 3.694 3.960 0.001 0.000 0.299 200 G C -0.014 174.836 174.900 -0.083 0.000 1.002 200 G CA 0.970 45.914 45.100 -0.260 0.000 0.979 200 G HN 0.808 nan 8.290 nan 0.000 0.513 201 T N -4.208 110.349 114.554 0.005 0.000 2.888 201 T HA 0.770 5.121 4.350 0.001 0.000 0.288 201 T C -1.050 173.696 174.700 0.077 0.000 1.063 201 T CA -0.912 61.218 62.100 0.049 0.000 1.010 201 T CB 2.578 71.491 68.868 0.075 0.000 1.214 201 T HN -0.124 nan 8.240 nan 0.000 0.533 202 P HA -0.045 nan 4.420 nan 0.000 0.215 202 P C 1.376 178.710 177.300 0.056 0.000 1.157 202 P CA 1.106 64.232 63.100 0.043 0.000 0.868 202 P CB 0.069 31.782 31.700 0.022 0.000 0.788 203 E N -1.389 118.843 120.200 0.053 0.000 2.118 203 E HA -0.224 4.126 4.350 0.001 0.000 0.195 203 E C 1.827 178.446 176.600 0.031 0.000 0.992 203 E CA 0.725 57.141 56.400 0.026 0.000 0.804 203 E CB -0.565 29.145 29.700 0.017 0.000 0.741 203 E HN 0.118 nan 8.360 nan 0.000 0.458 204 F N 1.657 121.581 119.950 -0.045 0.000 2.091 204 F HA -0.256 4.271 4.527 0.001 0.000 0.299 204 F C 2.002 177.743 175.800 -0.099 0.000 1.103 204 F CA 1.917 59.877 58.000 -0.068 0.000 1.228 204 F CB 0.029 39.010 39.000 -0.032 0.000 0.984 204 F HN -0.089 nan 8.300 nan 0.000 0.477 205 K N -0.235 120.275 120.400 0.183 0.000 2.103 205 K HA -0.200 4.120 4.320 0.001 0.000 0.207 205 K C 1.631 178.181 176.600 -0.082 0.000 1.048 205 K CA 1.693 58.020 56.287 0.067 0.000 0.930 205 K CB -0.368 32.174 32.500 0.069 0.000 0.716 205 K HN 0.294 nan 8.250 nan 0.000 0.444 206 D N 0.843 121.187 120.400 -0.093 0.000 2.097 206 D HA -0.147 4.493 4.640 0.001 0.000 0.197 206 D C 1.772 177.949 176.300 -0.205 0.000 0.984 206 D CA 0.943 54.868 54.000 -0.125 0.000 0.826 206 D CB -0.145 40.598 40.800 -0.096 0.000 0.973 206 D HN 0.139 nan 8.370 nan 0.000 0.460 207 M N 0.231 119.661 119.600 -0.284 0.000 2.106 207 M HA -0.186 4.295 4.480 0.001 0.000 0.259 207 M C 1.793 177.814 176.300 -0.465 0.000 1.068 207 M CA 1.368 56.439 55.300 -0.381 0.000 1.100 207 M CB -0.075 32.225 32.600 -0.500 0.000 1.351 207 M HN -0.002 nan 8.290 nan 0.000 0.404 208 L N 0.067 120.968 121.223 -0.536 0.000 2.079 208 L HA -0.249 4.091 4.340 0.001 0.000 0.210 208 L C 2.478 179.157 176.870 -0.319 0.000 1.081 208 L CA 1.594 56.130 54.840 -0.507 0.000 0.752 208 L CB -0.785 41.037 42.059 -0.396 0.000 0.896 208 L HN 0.402 nan 8.230 nan 0.000 0.433 209 K N -0.304 119.957 120.400 -0.231 0.000 2.007 209 K HA -0.084 4.236 4.320 0.001 0.000 0.206 209 K C 1.918 178.422 176.600 -0.159 0.000 1.047 209 K CA 1.094 57.283 56.287 -0.162 0.000 0.937 209 K CB -0.207 32.221 32.500 -0.120 0.000 0.718 209 K HN 0.243 nan 8.250 nan 0.000 0.438 210 N N 1.361 119.959 118.700 -0.170 0.000 2.149 210 N HA -0.139 4.602 4.740 0.001 0.000 0.188 210 N C 1.769 177.185 175.510 -0.156 0.000 1.019 210 N CA 1.096 54.056 53.050 -0.150 0.000 0.857 210 N CB -0.198 38.197 38.487 -0.153 0.000 0.997 210 N HN 0.136 nan 8.380 nan 0.000 0.426 211 L N -0.156 120.945 121.223 -0.204 0.000 2.418 211 L HA 0.014 4.354 4.340 0.001 0.000 0.218 211 L C 0.214 176.986 176.870 -0.164 0.000 1.125 211 L CA 0.151 54.878 54.840 -0.189 0.000 0.835 211 L CB -0.261 41.656 42.059 -0.236 0.000 0.953 211 L HN 0.202 nan 8.230 nan 0.000 0.454 212 N N -0.045 118.551 118.700 -0.173 0.000 2.783 212 N HA -0.156 4.585 4.740 0.001 0.000 0.247 212 N C -0.607 174.821 175.510 -0.137 0.000 1.089 212 N CA 0.798 53.770 53.050 -0.131 0.000 0.690 212 N CB -1.141 37.298 38.487 -0.080 0.000 0.991 212 N HN 0.222 nan 8.380 nan 0.000 0.552 213 V N -2.929 116.850 119.914 -0.225 0.000 3.103 213 V HA 0.719 4.840 4.120 0.001 0.000 0.318 213 V C 0.497 176.449 176.094 -0.236 0.000 1.114 213 V CA -1.085 61.084 62.300 -0.217 0.000 1.020 213 V CB 2.070 33.715 31.823 -0.296 0.000 1.085 213 V HN 0.260 nan 8.190 nan 0.000 0.446 214 N N 0.878 119.502 118.700 -0.126 0.000 2.466 214 N HA 0.390 5.130 4.740 0.001 0.000 0.294 214 N C -0.821 174.688 175.510 -0.001 0.000 1.129 214 N CA -0.658 52.350 53.050 -0.069 0.000 0.931 214 N CB 1.035 39.517 38.487 -0.008 0.000 1.193 214 N HN 0.904 nan 8.380 nan 0.000 0.500 215 D N 0.388 120.824 120.400 0.061 0.000 2.354 215 D HA 0.137 4.778 4.640 0.001 0.000 0.238 215 D C -0.335 176.098 176.300 0.223 0.000 1.250 215 D CA -0.084 54.070 54.000 0.257 0.000 0.911 215 D CB 0.782 41.779 40.800 0.328 0.000 1.163 215 D HN 0.212 nan 8.370 nan 0.000 0.456 216 V N -1.251 118.774 119.914 0.185 0.000 3.145 216 V HA 0.597 4.718 4.120 0.001 0.000 0.311 216 V C -0.302 175.663 176.094 -0.215 0.000 1.238 216 V CA -1.012 61.265 62.300 -0.038 0.000 1.066 216 V CB 1.128 32.874 31.823 -0.128 0.000 1.144 216 V HN 0.415 nan 8.190 nan 0.000 0.465 217 L N 0.984 122.071 121.223 -0.227 0.000 2.325 217 L HA 0.563 4.904 4.340 0.001 0.000 0.279 217 L C -1.086 175.583 176.870 -0.335 0.000 1.054 217 L CA -0.376 54.361 54.840 -0.172 0.000 0.804 217 L CB 1.142 43.177 42.059 -0.040 0.000 1.200 217 L HN 0.668 nan 8.230 nan 0.000 0.436 218 Y N 1.156 121.494 120.300 0.064 0.000 2.446 218 Y HA 0.750 5.300 4.550 0.001 0.000 0.338 218 Y C 0.265 176.197 175.900 0.054 0.000 1.055 218 Y CA -0.642 57.501 58.100 0.072 0.000 1.101 218 Y CB 2.077 40.588 38.460 0.085 0.000 1.221 218 Y HN 0.625 nan 8.280 nan 0.000 0.460 219 A N 0.873 123.820 122.820 0.211 0.000 2.594 219 A HA 0.833 5.153 4.320 0.001 0.000 0.291 219 A C 0.169 177.813 177.584 0.101 0.000 1.105 219 A CA -0.202 51.905 52.037 0.117 0.000 0.694 219 A CB 0.990 20.029 19.000 0.065 0.000 1.291 219 A HN 1.490 nan 8.150 nan 0.000 0.410 220 G N 0.005 108.843 108.800 0.063 0.000 2.509 220 G HA2 -0.091 3.870 3.960 0.001 0.000 0.259 220 G HA3 -0.091 3.870 3.960 0.001 0.000 0.259 220 G C 0.198 175.135 174.900 0.061 0.000 1.169 220 G CA 0.662 45.794 45.100 0.053 0.000 0.953 220 G HN 1.934 nan 8.290 nan 0.000 0.563 221 H N 2.013 121.059 119.070 -0.040 0.000 2.679 221 H HA 0.446 5.003 4.556 0.001 0.000 0.369 221 H C 1.635 176.929 175.328 -0.057 0.000 1.178 221 H CA 0.825 56.837 56.048 -0.060 0.000 1.419 221 H CB 0.625 30.327 29.762 -0.100 0.000 1.458 221 H HN 0.695 nan 8.280 nan 0.000 0.605 222 N N 0.545 119.136 118.700 -0.181 0.000 2.275 222 N HA 0.057 4.798 4.740 0.001 0.000 0.236 222 N C -1.435 174.082 175.510 0.011 0.000 1.154 222 N CA -0.188 52.836 53.050 -0.045 0.000 0.866 222 N CB 0.354 38.787 38.487 -0.089 0.000 1.093 222 N HN 0.375 nan 8.380 nan 0.000 0.515 223 S N -2.126 113.630 115.700 0.092 0.000 2.579 223 S HA 0.514 4.985 4.470 0.001 0.000 0.272 223 S C 0.429 174.922 174.600 -0.179 0.000 1.141 223 S CA -0.261 57.910 58.200 -0.048 0.000 0.843 223 S CB 1.444 64.690 63.200 0.076 0.000 1.122 223 S HN 0.173 nan 8.310 nan 0.000 0.468 224 T N -3.462 110.950 114.554 -0.236 0.000 2.969 224 T HA 0.212 4.562 4.350 0.001 0.000 0.250 224 T C -0.225 174.462 174.700 -0.023 0.000 1.021 224 T CA -0.092 61.887 62.100 -0.201 0.000 1.003 224 T CB -0.123 68.603 68.868 -0.237 0.000 1.040 224 T HN 0.656 nan 8.240 nan 0.000 0.492 225 W N 2.967 124.184 121.300 -0.139 0.000 2.363 225 W HA 0.621 5.282 4.660 0.001 0.000 0.314 225 W C -1.776 174.695 176.519 -0.080 0.000 0.994 225 W CA -1.202 56.081 57.345 -0.103 0.000 1.449 225 W CB 1.024 30.435 29.460 -0.082 0.000 1.248 225 W HN -0.014 nan 8.180 nan 0.000 0.409 226 D N 7.591 127.702 120.400 -0.481 0.000 2.420 226 D HA 0.318 4.958 4.640 0.001 0.000 0.255 226 D C -1.891 174.107 176.300 -0.504 0.000 1.185 226 D CA -2.362 51.402 54.000 -0.395 0.000 0.904 226 D CB 2.283 42.967 40.800 -0.195 0.000 1.102 226 D HN 0.081 nan 8.370 nan 0.000 0.534 227 P HA -0.078 nan 4.420 nan 0.000 0.222 227 P C 0.912 178.071 177.300 -0.235 0.000 1.147 227 P CA 1.161 63.970 63.100 -0.486 0.000 0.790 227 P CB 0.457 31.923 31.700 -0.389 0.000 0.780 228 Q N -1.277 118.417 119.800 -0.177 0.000 2.259 228 Q HA 0.021 4.361 4.340 0.001 0.000 0.201 228 Q C 1.917 177.872 176.000 -0.074 0.000 0.938 228 Q CA 1.474 57.222 55.803 -0.091 0.000 0.872 228 Q CB -0.187 28.518 28.738 -0.056 0.000 0.971 228 Q HN 0.273 nan 8.270 nan 0.000 0.494 229 S N -0.234 115.411 115.700 -0.091 0.000 2.540 229 S HA 0.096 4.567 4.470 0.001 0.000 0.218 229 S C 0.390 174.915 174.600 -0.125 0.000 0.977 229 S CA -0.411 57.739 58.200 -0.083 0.000 0.918 229 S CB 0.205 63.369 63.200 -0.060 0.000 0.806 229 S HN 0.060 nan 8.310 nan 0.000 0.496 230 N N 2.149 120.751 118.700 -0.163 0.000 2.518 230 N HA 0.262 5.003 4.740 0.001 0.000 0.254 230 N C 0.993 176.439 175.510 -0.108 0.000 0.979 230 N CA 0.344 53.295 53.050 -0.166 0.000 0.930 230 N CB 1.937 40.271 38.487 -0.256 0.000 1.152 230 N HN 0.253 nan 8.380 nan 0.000 0.505 231 S N 3.843 119.515 115.700 -0.047 0.000 2.380 231 S HA -0.185 4.286 4.470 0.001 0.000 0.229 231 S C 1.807 176.442 174.600 0.058 0.000 1.043 231 S CA 0.928 59.134 58.200 0.010 0.000 1.038 231 S CB -0.359 62.855 63.200 0.023 0.000 0.872 231 S HN 0.613 nan 8.310 nan 0.000 0.456 232 I N 2.331 122.926 120.570 0.042 0.000 2.193 232 I HA -0.039 4.132 4.170 0.001 0.000 0.240 232 I C 3.134 179.298 176.117 0.078 0.000 1.084 232 I CA 0.945 62.307 61.300 0.103 0.000 1.365 232 I CB -0.804 37.236 38.000 0.067 0.000 1.064 232 I HN 0.414 nan 8.210 nan 0.000 0.410 233 A N 0.909 123.676 122.820 -0.087 0.000 1.892 233 A HA -0.322 3.998 4.320 0.001 0.000 0.218 233 A C 2.361 179.906 177.584 -0.065 0.000 1.188 233 A CA 2.347 54.260 52.037 -0.207 0.000 0.631 233 A CB -0.679 17.869 19.000 -0.754 0.000 0.822 233 A HN 0.362 nan 8.150 nan 0.000 0.447 234 K N -1.905 118.459 120.400 -0.060 0.000 2.057 234 K HA -0.205 4.115 4.320 0.001 0.000 0.207 234 K C 1.910 178.570 176.600 0.099 0.000 1.049 234 K CA 1.768 58.055 56.287 -0.000 0.000 0.931 234 K CB -0.387 32.106 32.500 -0.011 0.000 0.714 234 K HN 0.593 nan 8.250 nan 0.000 0.440 235 Y N 1.164 121.493 120.300 0.050 0.000 2.224 235 Y HA -0.216 4.334 4.550 0.001 0.000 0.289 235 Y C 1.672 177.633 175.900 0.101 0.000 1.146 235 Y CA 1.720 59.871 58.100 0.085 0.000 1.182 235 Y CB 0.036 38.575 38.460 0.133 0.000 0.983 235 Y HN 0.199 nan 8.280 nan 0.000 0.524 236 N N -1.114 117.791 118.700 0.341 0.000 2.290 236 N HA -0.079 4.661 4.740 0.001 0.000 0.179 236 N C -0.727 174.695 175.510 -0.147 0.000 1.016 236 N CA 1.139 54.307 53.050 0.197 0.000 0.871 236 N CB -0.002 38.719 38.487 0.391 0.000 0.987 236 N HN 0.359 nan 8.380 nan 0.000 0.431 237 Y N -0.655 119.729 120.300 0.140 0.000 2.513 237 Y HA 0.320 4.870 4.550 0.001 0.000 0.341 237 Y C -1.830 174.090 175.900 0.034 0.000 1.075 237 Y CA -1.584 56.592 58.100 0.126 0.000 1.190 237 Y CB 1.866 40.500 38.460 0.289 0.000 1.111 237 Y HN -0.029 nan 8.280 nan 0.000 0.644 238 P HA -0.220 nan 4.420 nan 0.000 0.216 238 P C 0.161 177.483 177.300 0.037 0.000 1.157 238 P CA 1.885 65.000 63.100 0.025 0.000 0.880 238 P CB 0.192 31.883 31.700 -0.015 0.000 0.791 239 N N -1.392 117.348 118.700 0.066 0.000 2.453 239 N HA 0.238 4.978 4.740 0.001 0.000 0.270 239 N C 0.467 176.031 175.510 0.090 0.000 1.195 239 N CA -0.418 52.667 53.050 0.058 0.000 0.902 239 N CB 0.390 38.905 38.487 0.046 0.000 1.186 239 N HN -0.007 nan 8.380 nan 0.000 0.510 240 G N 0.722 109.593 108.800 0.118 0.000 2.451 240 G HA2 0.294 4.255 3.960 0.001 0.000 0.303 240 G HA3 0.294 4.255 3.960 0.001 0.000 0.303 240 G C -0.521 174.432 174.900 0.088 0.000 1.166 240 G CA -0.642 44.552 45.100 0.157 0.000 0.884 240 G HN 0.146 nan 8.290 nan 0.000 0.514 241 K N 1.448 121.925 120.400 0.129 0.000 2.172 241 K HA 0.319 4.640 4.320 0.001 0.000 0.276 241 K C -2.431 174.260 176.600 0.152 0.000 1.013 241 K CA -1.316 55.031 56.287 0.100 0.000 0.913 241 K CB 1.508 34.062 32.500 0.090 0.000 1.055 241 K HN 0.220 nan 8.250 nan 0.000 0.461 242 P HA 0.027 nan 4.420 nan 0.000 0.271 242 P C -1.078 176.330 177.300 0.181 0.000 1.216 242 P CA 0.084 63.242 63.100 0.096 0.000 0.771 242 P CB 0.636 32.355 31.700 0.033 0.000 0.864 243 E N 0.904 121.271 120.200 0.278 0.000 2.312 243 E HA 0.284 4.635 4.350 0.001 0.000 0.267 243 E C -0.748 175.972 176.600 0.199 0.000 0.894 243 E CA -0.729 55.810 56.400 0.233 0.000 0.773 243 E CB 1.517 31.351 29.700 0.222 0.000 1.241 243 E HN 0.494 nan 8.360 nan 0.000 0.432 244 H N 3.142 122.259 119.070 0.079 0.000 2.685 244 H HA 0.251 4.808 4.556 0.001 0.000 0.286 244 H C -0.062 175.275 175.328 0.016 0.000 1.102 244 H CA -0.058 55.988 56.048 -0.003 0.000 1.254 244 H CB 0.209 29.933 29.762 -0.063 0.000 1.397 244 H HN 0.519 nan 8.280 nan 0.000 0.473 245 L N 2.778 124.091 121.223 0.151 0.000 2.749 245 L HA 0.206 4.546 4.340 0.001 0.000 0.242 245 L C -0.200 176.749 176.870 0.132 0.000 1.103 245 L CA 0.052 55.019 54.840 0.212 0.000 0.906 245 L CB 0.505 42.651 42.059 0.146 0.000 1.228 245 L HN 0.364 nan 8.230 nan 0.000 0.517 246 D N -0.245 120.089 120.400 -0.111 0.000 2.193 246 D HA 0.514 5.154 4.640 0.001 0.000 0.244 246 D C -1.087 175.047 176.300 -0.277 0.000 1.064 246 D CA 0.182 54.139 54.000 -0.071 0.000 0.845 246 D CB 1.130 41.902 40.800 -0.046 0.000 1.148 246 D HN -0.117 nan 8.370 nan 0.000 0.464 247 Y N 0.395 120.713 120.300 0.030 0.000 2.615 247 Y HA 0.566 5.117 4.550 0.001 0.000 0.341 247 Y C -0.377 175.344 175.900 -0.298 0.000 1.089 247 Y CA -1.174 56.808 58.100 -0.197 0.000 1.049 247 Y CB 1.839 39.994 38.460 -0.508 0.000 1.296 247 Y HN 0.131 nan 8.280 nan 0.000 0.470 248 I N 2.775 123.180 120.570 -0.274 0.000 2.476 248 I HA 0.305 4.476 4.170 0.001 0.000 0.281 248 I C -1.357 174.582 176.117 -0.298 0.000 1.040 248 I CA -0.274 60.914 61.300 -0.187 0.000 1.094 248 I CB 0.709 38.688 38.000 -0.035 0.000 1.219 248 I HN 0.396 nan 8.210 nan 0.000 0.450 249 F N 2.871 122.895 119.950 0.124 0.000 2.452 249 F HA 0.671 5.199 4.527 0.001 0.000 0.353 249 F C 0.802 176.608 175.800 0.010 0.000 1.089 249 F CA -0.675 57.352 58.000 0.045 0.000 1.080 249 F CB 1.301 40.289 39.000 -0.020 0.000 1.399 249 F HN 0.277 nan 8.300 nan 0.000 0.492 250 T N -2.366 112.284 114.554 0.160 0.000 2.921 250 T HA 0.315 4.665 4.350 0.001 0.000 0.297 250 T C -1.248 173.440 174.700 -0.020 0.000 1.013 250 T CA -0.992 61.082 62.100 -0.043 0.000 0.990 250 T CB 1.466 70.206 68.868 -0.214 0.000 1.023 250 T HN 0.497 nan 8.240 nan 0.000 0.447 251 D N 1.945 122.320 120.400 -0.041 0.000 2.531 251 D HA 0.047 4.687 4.640 0.001 0.000 0.239 251 D C 1.573 177.888 176.300 0.026 0.000 1.144 251 D CA 0.046 54.037 54.000 -0.016 0.000 0.869 251 D CB 0.902 41.676 40.800 -0.043 0.000 1.160 251 D HN 0.680 nan 8.370 nan 0.000 0.484 252 K N 2.091 122.495 120.400 0.006 0.000 2.283 252 K HA -0.114 4.207 4.320 0.001 0.000 0.202 252 K C 0.163 176.768 176.600 0.009 0.000 1.048 252 K CA 0.803 57.087 56.287 -0.005 0.000 0.948 252 K CB 0.251 32.730 32.500 -0.034 0.000 0.742 252 K HN 0.332 nan 8.250 nan 0.000 0.458 253 D N 0.624 121.052 120.400 0.047 0.000 2.336 253 D HA 0.104 4.744 4.640 0.001 0.000 0.228 253 D C -0.438 175.754 176.300 -0.180 0.000 1.120 253 D CA 0.296 54.272 54.000 -0.040 0.000 0.839 253 D CB 0.093 40.858 40.800 -0.058 0.000 0.932 253 D HN 0.324 nan 8.370 nan 0.000 0.509 254 H N -0.780 118.255 119.070 -0.059 0.000 2.941 254 H HA 0.280 4.836 4.556 0.001 0.000 0.344 254 H C -0.148 175.146 175.328 -0.057 0.000 1.235 254 H CA -0.895 55.120 56.048 -0.057 0.000 1.149 254 H CB 1.180 30.904 29.762 -0.064 0.000 1.885 254 H HN -0.296 nan 8.280 nan 0.000 0.558 255 K N 1.603 122.053 120.400 0.084 0.000 2.489 255 K HA -0.013 4.307 4.320 0.001 0.000 0.278 255 K C -0.607 175.982 176.600 -0.018 0.000 1.000 255 K CA -0.075 56.224 56.287 0.020 0.000 1.012 255 K CB 0.368 32.883 32.500 0.025 0.000 0.903 255 K HN 0.403 nan 8.250 nan 0.000 0.485 256 Q N 3.954 123.738 119.800 -0.027 0.000 2.256 256 Q HA 0.335 4.675 4.340 0.001 0.000 0.257 256 Q C -2.166 173.810 176.000 -0.039 0.000 0.936 256 Q CA -2.089 53.685 55.803 -0.049 0.000 0.903 256 Q CB 1.309 30.031 28.738 -0.027 0.000 1.263 256 Q HN 0.553 nan 8.270 nan 0.000 0.440 257 P HA 0.122 nan 4.420 nan 0.000 0.272 257 P C 0.426 177.731 177.300 0.010 0.000 1.240 257 P CA -0.274 62.824 63.100 -0.003 0.000 0.791 257 P CB 0.970 32.688 31.700 0.031 0.000 0.978 258 K N -0.150 120.263 120.400 0.021 0.000 2.063 258 K HA -0.155 4.166 4.320 0.001 0.000 0.208 258 K C 0.579 177.188 176.600 0.014 0.000 1.048 258 K CA 1.454 57.751 56.287 0.016 0.000 0.928 258 K CB -0.030 32.481 32.500 0.018 0.000 0.713 258 K HN 0.328 nan 8.250 nan 0.000 0.442 259 Q N 0.591 120.402 119.800 0.018 0.000 2.759 259 Q HA 0.203 4.543 4.340 0.001 0.000 0.225 259 Q C -2.002 174.007 176.000 0.014 0.000 0.823 259 Q CA -0.185 55.626 55.803 0.014 0.000 0.828 259 Q CB 0.892 29.637 28.738 0.012 0.000 1.425 259 Q HN 0.032 nan 8.270 nan 0.000 0.449 260 L N 3.554 124.785 121.223 0.013 0.000 2.410 260 L HA 0.610 4.951 4.340 0.001 0.000 0.273 260 L C -1.106 175.750 176.870 -0.024 0.000 1.152 260 L CA 0.165 55.015 54.840 0.017 0.000 0.855 260 L CB 1.062 43.140 42.059 0.031 0.000 1.129 260 L HN 0.487 nan 8.230 nan 0.000 0.463 261 V N 4.733 124.630 119.914 -0.029 0.000 2.735 261 V HA 0.494 4.614 4.120 0.001 0.000 0.310 261 V C -0.573 175.470 176.094 -0.084 0.000 1.061 261 V CA -0.887 61.371 62.300 -0.071 0.000 0.913 261 V CB 2.182 33.988 31.823 -0.029 0.000 1.005 261 V HN 0.756 nan 8.190 nan 0.000 0.428 262 N N 2.981 121.593 118.700 -0.146 0.000 2.444 262 N HA 0.361 5.101 4.740 0.001 0.000 0.262 262 N C -0.692 174.833 175.510 0.025 0.000 0.974 262 N CA -0.373 52.636 53.050 -0.069 0.000 0.933 262 N CB 1.623 40.066 38.487 -0.073 0.000 1.137 262 N HN 0.815 nan 8.380 nan 0.000 0.498 263 E N 2.299 122.508 120.200 0.014 0.000 2.145 263 E HA 0.298 4.649 4.350 0.001 0.000 0.270 263 E C -1.001 175.594 176.600 -0.008 0.000 0.906 263 E CA -0.702 55.715 56.400 0.028 0.000 0.761 263 E CB 0.956 30.662 29.700 0.009 0.000 1.116 263 E HN 0.153 nan 8.360 nan 0.000 0.408 264 V N 5.334 125.253 119.914 0.007 0.000 2.439 264 V HA 0.084 4.204 4.120 0.001 0.000 0.271 264 V C -0.007 176.028 176.094 -0.100 0.000 1.040 264 V CA -0.333 61.920 62.300 -0.077 0.000 1.002 264 V CB 1.066 32.842 31.823 -0.079 0.000 1.000 264 V HN 0.511 nan 8.190 nan 0.000 0.477 265 V N 5.293 125.090 119.914 -0.195 0.000 2.370 265 V HA 0.286 4.407 4.120 0.001 0.000 0.279 265 V C 0.875 176.816 176.094 -0.255 0.000 1.029 265 V CA -0.164 62.016 62.300 -0.200 0.000 0.870 265 V CB 1.819 33.494 31.823 -0.247 0.000 0.984 265 V HN 1.006 nan 8.190 nan 0.000 0.451 266 T N 0.589 115.039 114.554 -0.174 0.000 3.242 266 T HA 0.267 4.618 4.350 0.001 0.000 0.253 266 T C 0.187 174.811 174.700 -0.127 0.000 0.946 266 T CA -0.403 61.581 62.100 -0.192 0.000 0.944 266 T CB -0.226 68.515 68.868 -0.212 0.000 1.122 266 T HN 0.692 nan 8.240 nan 0.000 0.546 267 E N 1.784 121.916 120.200 -0.113 0.000 2.452 267 E HA 0.093 4.444 4.350 0.001 0.000 0.261 267 E C -0.531 176.049 176.600 -0.032 0.000 0.987 267 E CA 0.123 56.501 56.400 -0.036 0.000 0.926 267 E CB 0.468 30.197 29.700 0.048 0.000 0.934 267 E HN 0.384 nan 8.360 nan 0.000 0.452 268 K N 5.095 125.485 120.400 -0.016 0.000 2.545 268 K HA 0.315 4.635 4.320 0.001 0.000 0.252 268 K C -2.443 174.148 176.600 -0.016 0.000 0.948 268 K CA -1.920 54.357 56.287 -0.016 0.000 0.827 268 K CB 1.754 34.237 32.500 -0.029 0.000 1.128 268 K HN 0.439 nan 8.250 nan 0.000 0.429 269 P HA -0.065 nan 4.420 nan 0.000 0.261 269 P C -1.175 176.067 177.300 -0.097 0.000 1.173 269 P CA 0.181 63.251 63.100 -0.050 0.000 0.760 269 P CB 0.353 32.035 31.700 -0.030 0.000 0.783 270 K N 5.174 125.472 120.400 -0.171 0.000 2.262 270 K HA 0.414 4.735 4.320 0.001 0.000 0.282 270 K C -2.112 174.239 176.600 -0.414 0.000 1.066 270 K CA -1.311 54.825 56.287 -0.251 0.000 0.901 270 K CB 0.480 32.800 32.500 -0.300 0.000 1.089 270 K HN 0.391 nan 8.250 nan 0.000 0.476 271 P HA 0.235 nan 4.420 nan 0.000 0.308 271 P C -1.122 176.110 177.300 -0.114 0.000 1.457 271 P CA -0.767 62.173 63.100 -0.267 0.000 1.041 271 P CB 0.754 32.392 31.700 -0.105 0.000 1.101 272 W N 1.969 123.248 121.300 -0.035 0.000 2.223 272 W HA 0.068 4.729 4.660 0.000 0.000 0.334 272 W C 1.322 177.780 176.519 -0.102 0.000 1.334 272 W CA -0.644 56.666 57.345 -0.059 0.000 1.246 272 W CB 0.296 29.722 29.460 -0.056 0.000 1.184 272 W HN 0.323 nan 8.180 nan 0.000 0.563 273 N N 1.972 120.809 118.700 0.227 0.000 2.336 273 N HA 0.019 4.760 4.740 0.001 0.000 0.189 273 N C -0.907 174.565 175.510 -0.064 0.000 1.113 273 N CA 0.748 53.829 53.050 0.050 0.000 0.858 273 N CB 0.259 38.782 38.487 0.060 0.000 0.970 273 N HN 0.489 nan 8.380 nan 0.000 0.471 274 D N -2.351 117.988 120.400 -0.102 0.000 2.599 274 D HA 0.256 4.896 4.640 0.001 0.000 0.252 274 D C 0.024 176.181 176.300 -0.239 0.000 1.232 274 D CA -0.632 53.235 54.000 -0.222 0.000 0.819 274 D CB 1.106 41.824 40.800 -0.138 0.000 1.401 274 D HN -0.253 nan 8.370 nan 0.000 0.429 275 F N 0.191 120.158 119.950 0.027 0.000 2.293 275 F HA 0.224 4.751 4.527 0.001 0.000 0.297 275 F C 1.263 177.047 175.800 -0.027 0.000 1.089 275 F CA 0.512 58.530 58.000 0.029 0.000 1.377 275 F CB 0.261 39.289 39.000 0.048 0.000 1.051 275 F HN 0.163 nan 8.300 nan 0.000 0.511 276 S N -1.086 114.664 115.700 0.084 0.000 2.636 276 S HA 0.190 4.660 4.470 0.001 0.000 0.268 276 S C -0.079 174.459 174.600 -0.104 0.000 1.159 276 S CA -0.375 57.826 58.200 0.001 0.000 0.815 276 S CB 0.744 63.983 63.200 0.065 0.000 1.130 276 S HN 0.188 nan 8.310 nan 0.000 0.471 277 D N 0.478 120.825 120.400 -0.088 0.000 2.264 277 D HA 0.008 4.649 4.640 0.001 0.000 0.208 277 D C 0.353 176.503 176.300 -0.250 0.000 0.966 277 D CA 1.257 55.161 54.000 -0.161 0.000 0.864 277 D CB -0.464 40.269 40.800 -0.112 0.000 0.933 277 D HN 0.510 nan 8.370 nan 0.000 0.499 278 H N -1.290 117.671 119.070 -0.182 0.000 2.502 278 H HA 0.376 4.933 4.556 0.001 0.000 0.338 278 H C -0.689 174.519 175.328 -0.199 0.000 1.155 278 H CA -0.593 55.360 56.048 -0.158 0.000 1.237 278 H CB 0.745 30.476 29.762 -0.051 0.000 1.534 278 H HN -0.141 nan 8.280 nan 0.000 0.523 279 Y N 1.187 121.569 120.300 0.137 0.000 2.316 279 Y HA 0.283 4.834 4.550 0.001 0.000 0.324 279 Y C -1.616 174.345 175.900 0.102 0.000 1.267 279 Y CA -2.231 55.938 58.100 0.116 0.000 1.311 279 Y CB 0.006 38.511 38.460 0.074 0.000 1.267 279 Y HN 0.586 nan 8.280 nan 0.000 0.516 280 P HA 0.230 nan 4.420 nan 0.000 0.278 280 P C -1.121 176.237 177.300 0.097 0.000 1.238 280 P CA -0.239 62.934 63.100 0.122 0.000 0.794 280 P CB 0.657 32.396 31.700 0.065 0.000 0.955 281 I N 2.199 122.799 120.570 0.050 0.000 2.359 281 I HA 0.327 4.498 4.170 0.001 0.000 0.294 281 I C 0.533 176.648 176.117 -0.004 0.000 0.987 281 I CA -0.816 60.494 61.300 0.017 0.000 1.225 281 I CB 0.980 38.982 38.000 0.003 0.000 1.366 281 I HN 0.285 nan 8.210 nan 0.000 0.466 282 K N 4.108 124.497 120.400 -0.019 0.000 2.182 282 K HA 0.806 5.127 4.320 0.001 0.000 0.262 282 K C -0.872 175.642 176.600 -0.144 0.000 0.957 282 K CA -0.536 55.745 56.287 -0.011 0.000 0.842 282 K CB 1.917 34.470 32.500 0.089 0.000 1.099 282 K HN 0.765 nan 8.250 nan 0.000 0.438 283 A N 3.780 126.525 122.820 -0.125 0.000 2.356 283 A HA 0.670 4.991 4.320 0.001 0.000 0.310 283 A C -1.595 175.900 177.584 -0.149 0.000 1.075 283 A CA -0.640 51.247 52.037 -0.250 0.000 0.746 283 A CB 0.404 19.326 19.000 -0.131 0.000 1.221 283 A HN 0.779 nan 8.150 nan 0.000 0.443 284 Y N -1.340 118.957 120.300 -0.004 0.000 2.670 284 Y HA 0.709 5.259 4.550 0.001 0.000 0.334 284 Y C -0.229 175.669 175.900 -0.003 0.000 1.185 284 Y CA -1.124 56.973 58.100 -0.004 0.000 1.053 284 Y CB 1.341 39.798 38.460 -0.005 0.000 1.298 284 Y HN 0.291 nan 8.280 nan 0.000 0.459 285 S N 1.434 117.302 115.700 0.279 0.000 2.217 285 S HA 0.268 4.738 4.470 0.001 0.000 0.168 285 S C -0.271 174.427 174.600 0.163 0.000 1.526 285 S CA -0.939 57.365 58.200 0.173 0.000 1.150 285 S CB 0.034 63.285 63.200 0.086 0.000 1.158 285 S HN 0.554 nan 8.310 nan 0.000 0.473 286 K N 0.000 120.530 120.400 0.216 0.000 2.780 286 K HA 0.000 4.321 4.320 0.001 0.000 0.191 286 K CA 0.000 56.324 56.287 0.062 0.000 0.838 286 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543