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 1o2b_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKIDILDKG FVELVDVMGN DLSAVRAARV SFDMXXXDEE RDRHLIEYLM DATA SEQUENCE KHGHETPFEH IVFTFHVKAP IFVARQWFRH RIASYNELSG RYSKLSYEFY DATA SEQUENCE IPSPERLEGY KTTIPPERVT EKISEIVDKA YRTYLELIES GVPREVARIV DATA SEQUENCE LPLNLYTRFF WTVNARSLMN FLNLRADSHA QWEIQQYALA IARIFKEKCP DATA SEQUENCE WTFEAFLKYA YKGDIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.313 175.328 -0.025 0.000 0.993 0 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 1 M N 1.525 121.118 119.600 -0.011 0.000 2.246 1 M HA 0.261 4.741 4.480 -0.000 0.000 0.327 1 M C 0.352 176.654 176.300 0.004 0.000 1.090 1 M CA 1.340 56.641 55.300 0.001 0.000 1.087 1 M CB 0.712 33.328 32.600 0.027 0.000 1.587 1 M HN 0.546 nan 8.290 nan 0.000 0.444 2 K N 3.098 123.490 120.400 -0.012 0.000 2.525 2 K HA 0.676 4.996 4.320 -0.000 0.000 0.254 2 K C -2.018 174.571 176.600 -0.018 0.000 0.934 2 K CA -0.509 55.759 56.287 -0.031 0.000 0.802 2 K CB 1.619 34.047 32.500 -0.120 0.000 1.295 2 K HN 0.702 nan 8.250 nan 0.000 0.433 3 I N 2.739 123.317 120.570 0.013 0.000 2.534 3 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 3 I C -1.128 175.003 176.117 0.024 0.000 1.077 3 I CA -0.938 60.365 61.300 0.006 0.000 1.051 3 I CB 2.197 40.196 38.000 -0.001 0.000 1.234 3 I HN 0.624 nan 8.210 nan 0.000 0.425 4 D N 6.685 127.088 120.400 0.005 0.000 2.351 4 D HA 0.418 5.058 4.640 -0.000 0.000 0.251 4 D C -0.497 175.770 176.300 -0.056 0.000 1.137 4 D CA 0.129 54.142 54.000 0.022 0.000 0.879 4 D CB 1.203 42.015 40.800 0.020 0.000 1.181 4 D HN 0.149 nan 8.370 nan 0.000 0.448 5 I N 3.766 124.269 120.570 -0.113 0.000 2.509 5 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 5 I C 0.649 176.690 176.117 -0.126 0.000 1.020 5 I CA -0.646 60.481 61.300 -0.289 0.000 1.088 5 I CB 0.925 38.404 38.000 -0.868 0.000 1.267 5 I HN 0.575 nan 8.210 nan 0.000 0.430 6 L N 3.204 124.397 121.223 -0.049 0.000 7.734 6 L HA -0.337 4.003 4.340 -0.000 0.000 0.095 6 L C 1.207 178.213 176.870 0.227 0.000 1.227 6 L CA 1.138 56.075 54.840 0.162 0.000 1.430 6 L CB -0.790 41.339 42.059 0.116 0.000 2.866 6 L HN 0.774 nan 8.230 nan 0.000 1.178 7 D N -0.728 119.890 120.400 0.362 0.000 2.194 7 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 7 D C 1.221 177.617 176.300 0.160 0.000 0.964 7 D CA 1.966 56.127 54.000 0.268 0.000 0.846 7 D CB -0.014 40.971 40.800 0.308 0.000 0.962 7 D HN 0.651 nan 8.370 nan 0.000 0.490 8 K N -0.637 119.835 120.400 0.120 0.000 2.517 8 K HA 0.329 4.649 4.320 -0.000 0.000 0.210 8 K C 0.881 177.280 176.600 -0.335 0.000 1.166 8 K CA -0.003 56.181 56.287 -0.172 0.000 1.030 8 K CB 2.017 34.275 32.500 -0.402 0.000 0.974 8 K HN 0.106 nan 8.250 nan 0.000 0.585 9 G N 1.161 109.881 108.800 -0.134 0.000 2.535 9 G HA2 0.632 4.592 3.960 -0.000 0.000 0.303 9 G HA3 0.632 4.592 3.960 -0.000 0.000 0.303 9 G C -0.485 174.422 174.900 0.013 0.000 1.237 9 G CA -0.486 44.553 45.100 -0.102 0.000 0.986 9 G HN 0.171 nan 8.290 nan 0.000 0.494 10 F N -3.381 116.559 119.950 -0.017 0.000 2.807 10 F HA 0.639 5.166 4.527 -0.000 0.000 0.316 10 F C -1.525 174.256 175.800 -0.033 0.000 1.162 10 F CA -1.413 56.539 58.000 -0.079 0.000 0.910 10 F CB 1.545 40.474 39.000 -0.117 0.000 1.314 10 F HN 0.448 nan 8.300 nan 0.000 0.454 11 V N 1.271 121.383 119.914 0.330 0.000 2.482 11 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 11 V C -1.096 175.157 176.094 0.265 0.000 1.026 11 V CA -0.436 62.013 62.300 0.247 0.000 0.856 11 V CB 1.522 33.445 31.823 0.167 0.000 1.001 11 V HN 0.853 nan 8.190 nan 0.000 0.424 12 E N 4.078 124.442 120.200 0.272 0.000 2.234 12 E HA 0.564 4.914 4.350 -0.000 0.000 0.266 12 E C -1.576 175.132 176.600 0.180 0.000 0.877 12 E CA -0.925 55.573 56.400 0.164 0.000 0.758 12 E CB 2.250 31.980 29.700 0.050 0.000 1.170 12 E HN 0.569 nan 8.360 nan 0.000 0.415 13 L N 5.495 126.780 121.223 0.103 0.000 2.290 13 L HA 0.210 4.550 4.340 -0.000 0.000 0.284 13 L C -0.207 176.601 176.870 -0.103 0.000 1.078 13 L CA 0.295 55.103 54.840 -0.052 0.000 0.815 13 L CB 1.444 43.481 42.059 -0.036 0.000 1.162 13 L HN 0.629 nan 8.230 nan 0.000 0.435 14 V N 2.836 122.636 119.914 -0.190 0.000 2.788 14 V HA 0.322 4.442 4.120 -0.000 0.000 0.241 14 V C 0.365 176.383 176.094 -0.128 0.000 1.083 14 V CA 0.553 62.768 62.300 -0.141 0.000 1.103 14 V CB -0.129 31.584 31.823 -0.183 0.000 0.800 14 V HN 0.835 nan 8.190 nan 0.000 0.476 15 D N -1.645 118.645 120.400 -0.184 0.000 2.615 15 D HA 0.600 5.240 4.640 -0.000 0.000 0.267 15 D C -1.721 174.424 176.300 -0.259 0.000 1.236 15 D CA -0.022 53.873 54.000 -0.174 0.000 0.839 15 D CB 3.058 43.778 40.800 -0.133 0.000 1.380 15 D HN -0.097 nan 8.370 nan 0.000 0.433 16 V N 1.265 121.015 119.914 -0.273 0.000 2.969 16 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 16 V C -0.671 175.229 176.094 -0.322 0.000 1.192 16 V CA -0.740 61.301 62.300 -0.430 0.000 0.962 16 V CB 2.188 33.739 31.823 -0.453 0.000 1.045 16 V HN 0.584 nan 8.190 nan 0.000 0.428 17 M N 3.404 122.794 119.600 -0.350 0.000 2.134 17 M HA 0.683 5.163 4.480 -0.000 0.000 0.310 17 M C 0.271 176.453 176.300 -0.197 0.000 0.966 17 M CA 0.706 55.877 55.300 -0.215 0.000 0.922 17 M CB 1.230 33.738 32.600 -0.153 0.000 1.537 17 M HN 1.322 nan 8.290 nan 0.000 0.424 18 G N 3.859 112.571 108.800 -0.147 0.000 2.698 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.225 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.225 18 G C -1.302 173.527 174.900 -0.118 0.000 1.345 18 G CA -0.067 44.971 45.100 -0.103 0.000 0.871 18 G HN 1.223 nan 8.290 nan 0.000 0.540 19 N N -2.684 115.977 118.700 -0.065 0.000 3.526 19 N HA 0.429 5.169 4.740 -0.000 0.000 0.328 19 N C 0.484 175.998 175.510 0.007 0.000 1.601 19 N CA 0.311 53.326 53.050 -0.059 0.000 0.834 19 N CB -0.012 38.408 38.487 -0.113 0.000 1.983 19 N HN 0.335 nan 8.380 nan 0.000 0.579 20 D N -0.092 120.293 120.400 -0.026 0.000 2.149 20 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 20 D C 1.630 177.996 176.300 0.111 0.000 0.990 20 D CA 1.226 55.272 54.000 0.077 0.000 0.839 20 D CB -0.118 40.664 40.800 -0.029 0.000 0.948 20 D HN 0.404 nan 8.370 nan 0.000 0.460 21 L N 0.793 122.032 121.223 0.027 0.000 2.201 21 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 21 L C 2.500 179.389 176.870 0.031 0.000 1.105 21 L CA 0.453 55.327 54.840 0.056 0.000 0.775 21 L CB -0.327 41.743 42.059 0.019 0.000 0.913 21 L HN -0.090 nan 8.230 nan 0.000 0.440 22 S N 0.407 116.119 115.700 0.020 0.000 2.370 22 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 22 S C 2.247 176.850 174.600 0.006 0.000 1.033 22 S CA 1.396 59.601 58.200 0.008 0.000 1.011 22 S CB -0.250 62.966 63.200 0.026 0.000 0.852 22 S HN 0.537 nan 8.310 nan 0.000 0.457 23 A N 0.881 123.725 122.820 0.039 0.000 1.930 23 A HA 0.001 4.320 4.320 -0.000 0.000 0.217 23 A C 2.330 179.866 177.584 -0.080 0.000 1.175 23 A CA 1.260 53.267 52.037 -0.049 0.000 0.627 23 A CB -0.762 18.169 19.000 -0.116 0.000 0.815 23 A HN 0.342 nan 8.150 nan 0.000 0.443 24 V N 0.236 120.149 119.914 -0.002 0.000 2.358 24 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 24 V C 2.649 178.729 176.094 -0.023 0.000 1.047 24 V CA 2.197 64.502 62.300 0.008 0.000 1.035 24 V CB -0.792 31.081 31.823 0.083 0.000 0.658 24 V HN 0.530 nan 8.190 nan 0.000 0.452 25 R N 0.209 120.693 120.500 -0.028 0.000 2.092 25 R HA -0.076 4.263 4.340 -0.000 0.000 0.231 25 R C 2.398 178.646 176.300 -0.088 0.000 1.119 25 R CA 1.411 57.482 56.100 -0.048 0.000 0.970 25 R CB -0.568 29.702 30.300 -0.051 0.000 0.864 25 R HN 0.527 nan 8.270 nan 0.000 0.440 26 A N 1.251 123.990 122.820 -0.136 0.000 1.930 26 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 26 A C 2.316 179.839 177.584 -0.103 0.000 1.175 26 A CA 1.530 53.441 52.037 -0.210 0.000 0.627 26 A CB -0.381 18.395 19.000 -0.373 0.000 0.815 26 A HN 0.377 nan 8.150 nan 0.000 0.443 27 A N -0.475 122.298 122.820 -0.077 0.000 1.855 27 A HA -0.038 4.281 4.320 -0.000 0.000 0.213 27 A C 2.179 179.743 177.584 -0.034 0.000 1.195 27 A CA 1.295 53.300 52.037 -0.054 0.000 0.610 27 A CB -0.487 18.466 19.000 -0.078 0.000 0.837 27 A HN 0.456 nan 8.150 nan 0.000 0.444 28 R N -0.099 120.376 120.500 -0.042 0.000 2.303 28 R HA -0.085 4.255 4.340 -0.000 0.000 0.225 28 R C 1.203 177.516 176.300 0.022 0.000 1.114 28 R CA 1.161 57.245 56.100 -0.026 0.000 1.007 28 R CB -0.309 29.974 30.300 -0.028 0.000 0.861 28 R HN 0.319 nan 8.270 nan 0.000 0.471 29 V N 0.592 120.511 119.914 0.008 0.000 3.305 29 V HA -0.142 3.977 4.120 -0.000 0.000 0.269 29 V C 2.046 178.171 176.094 0.052 0.000 1.157 29 V CA 1.639 63.949 62.300 0.017 0.000 1.157 29 V CB 0.258 32.070 31.823 -0.018 0.000 0.772 29 V HN 0.504 nan 8.190 nan 0.000 0.498 30 S N -0.633 115.125 115.700 0.097 0.000 2.414 30 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 30 S C 1.510 176.226 174.600 0.193 0.000 1.022 30 S CA 0.862 59.146 58.200 0.140 0.000 0.958 30 S CB -0.403 62.908 63.200 0.186 0.000 0.797 30 S HN 0.438 nan 8.310 nan 0.000 0.493 31 F N 1.820 121.746 119.950 -0.040 0.000 2.693 31 F HA 0.339 4.866 4.527 -0.000 0.000 0.303 31 F C 0.554 176.336 175.800 -0.030 0.000 1.097 31 F CA -0.787 57.191 58.000 -0.037 0.000 1.330 31 F CB -0.347 38.626 39.000 -0.046 0.000 1.067 31 F HN 0.078 nan 8.300 nan 0.000 0.565 32 D N 0.319 120.785 120.400 0.110 0.000 2.907 32 D HA -0.210 4.430 4.640 -0.000 0.000 0.226 32 D C -0.006 176.328 176.300 0.058 0.000 1.141 32 D CA 0.723 54.754 54.000 0.051 0.000 0.779 32 D CB -1.015 39.793 40.800 0.014 0.000 1.095 32 D HN 0.210 nan 8.370 nan 0.000 0.430 38 E N -0.467 119.768 120.200 0.058 0.000 2.058 38 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 38 E C 2.307 178.881 176.600 -0.044 0.000 0.997 38 E CA 3.291 59.732 56.400 0.069 0.000 0.801 38 E CB -1.350 nan 29.700 nan 0.000 0.746 38 E HN 1.509 nan 8.360 nan 0.000 0.450 39 E N 1.020 121.192 120.200 -0.047 0.000 2.097 39 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 39 E C 2.240 178.788 176.600 -0.086 0.000 1.000 39 E CA 1.725 58.074 56.400 -0.086 0.000 0.804 39 E CB -0.623 nan 29.700 nan 0.000 0.740 39 E HN 0.728 nan 8.360 nan 0.000 0.454 40 R N 0.318 120.788 120.500 -0.049 0.000 2.062 40 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 40 R C 2.385 178.692 176.300 0.011 0.000 1.136 40 R CA 1.325 57.416 56.100 -0.015 0.000 0.948 40 R CB -0.271 30.020 30.300 -0.015 0.000 0.845 40 R HN 0.390 nan 8.270 nan 0.000 0.430 41 D N 0.707 121.107 120.400 -0.000 0.000 2.116 41 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 41 D C 1.999 178.274 176.300 -0.041 0.000 0.998 41 D CA 1.340 55.365 54.000 0.041 0.000 0.836 41 D CB -0.248 40.656 40.800 0.173 0.000 0.951 41 D HN 0.219 nan 8.370 nan 0.000 0.449 42 R N -0.471 119.820 120.500 -0.348 0.000 2.081 42 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 42 R C 2.302 178.525 176.300 -0.129 0.000 1.131 42 R CA 1.150 56.934 56.100 -0.525 0.000 0.960 42 R CB -0.550 29.206 30.300 -0.908 0.000 0.856 42 R HN 0.349 nan 8.270 nan 0.000 0.436 43 H N 1.053 120.031 119.070 -0.153 0.000 2.387 43 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 43 H C 1.941 177.282 175.328 0.022 0.000 1.099 43 H CA 1.419 57.433 56.048 -0.057 0.000 1.315 43 H CB -0.168 29.551 29.762 -0.070 0.000 1.380 43 H HN 0.065 nan 8.280 nan 0.000 0.513 44 L N -0.242 120.983 121.223 0.003 0.000 2.017 44 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 44 L C 2.232 179.167 176.870 0.108 0.000 1.073 44 L CA 1.624 56.463 54.840 -0.002 0.000 0.745 44 L CB -0.377 41.682 42.059 0.000 0.000 0.894 44 L HN 0.393 nan 8.230 nan 0.000 0.432 45 I N -0.112 120.549 120.570 0.152 0.000 2.208 45 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 45 I C 2.454 178.747 176.117 0.292 0.000 1.097 45 I CA 1.422 62.898 61.300 0.294 0.000 1.363 45 I CB -0.221 38.014 38.000 0.392 0.000 1.051 45 I HN 0.345 nan 8.210 nan 0.000 0.413 46 E N -0.137 120.159 120.200 0.161 0.000 2.106 46 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 46 E C 2.053 178.635 176.600 -0.029 0.000 0.984 46 E CA 1.309 57.775 56.400 0.111 0.000 0.806 46 E CB -0.284 29.461 29.700 0.074 0.000 0.750 46 E HN 0.514 nan 8.360 nan 0.000 0.458 47 Y N 1.951 122.146 120.300 -0.174 0.000 2.070 47 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 47 Y C 2.117 178.019 175.900 0.005 0.000 1.148 47 Y CA 1.637 59.636 58.100 -0.169 0.000 1.125 47 Y CB -0.420 37.940 38.460 -0.167 0.000 0.975 47 Y HN -0.084 nan 8.280 nan 0.000 0.492 48 L N -0.720 120.632 121.223 0.215 0.000 2.043 48 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 48 L C 2.577 179.572 176.870 0.208 0.000 1.075 48 L CA 1.918 56.919 54.840 0.269 0.000 0.752 48 L CB -0.607 41.635 42.059 0.304 0.000 0.891 48 L HN 0.371 nan 8.230 nan 0.000 0.432 49 M N -0.244 119.496 119.600 0.234 0.000 2.159 49 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 49 M C 2.146 178.442 176.300 -0.006 0.000 1.063 49 M CA 1.807 57.221 55.300 0.189 0.000 1.110 49 M CB -0.206 32.535 32.600 0.235 0.000 1.374 49 M HN -0.020 nan 8.290 nan 0.000 0.411 50 K N -1.101 119.140 120.400 -0.265 0.000 2.002 50 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 50 K C 1.492 177.773 176.600 -0.532 0.000 1.048 50 K CA 1.297 57.262 56.287 -0.537 0.000 0.930 50 K CB -0.390 31.528 32.500 -0.971 0.000 0.714 50 K HN 0.468 nan 8.250 nan 0.000 0.438 51 H N -0.707 118.173 119.070 -0.316 0.000 2.536 51 H HA 0.137 4.693 4.556 -0.000 0.000 0.276 51 H C 0.970 176.067 175.328 -0.385 0.000 1.019 51 H CA 0.770 56.602 56.048 -0.360 0.000 1.159 51 H CB 0.372 29.841 29.762 -0.487 0.000 1.373 51 H HN 0.517 nan 8.280 nan 0.000 0.584 52 G N 1.426 110.140 108.800 -0.144 0.000 2.160 52 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 52 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 52 G C -0.113 174.753 174.900 -0.056 0.000 1.008 52 G CA -0.166 44.890 45.100 -0.073 0.000 0.724 52 G HN 0.514 nan 8.290 nan 0.000 0.514 53 H N 0.749 119.901 119.070 0.136 0.000 3.118 53 H HA 0.276 4.832 4.556 -0.000 0.000 0.266 53 H C 1.179 176.634 175.328 0.212 0.000 1.465 53 H CA 0.243 56.378 56.048 0.145 0.000 1.460 53 H CB 0.346 30.185 29.762 0.127 0.000 1.661 53 H HN 0.615 nan 8.280 nan 0.000 0.516 54 E N 0.811 121.201 120.200 0.317 0.000 2.472 54 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 54 E C 1.605 178.384 176.600 0.298 0.000 1.033 54 E CA 0.407 57.054 56.400 0.412 0.000 0.886 54 E CB 0.510 30.404 29.700 0.323 0.000 0.944 54 E HN 0.583 nan 8.360 nan 0.000 0.492 55 T N -0.248 114.419 114.554 0.188 0.000 2.759 55 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 55 T C -0.953 173.801 174.700 0.091 0.000 1.042 55 T CA 0.736 62.907 62.100 0.120 0.000 1.140 55 T CB -1.465 67.471 68.868 0.112 0.000 0.864 55 T HN 0.032 nan 8.240 nan 0.000 0.455 56 P HA 0.015 nan 4.420 nan 0.000 0.218 56 P C 0.905 178.188 177.300 -0.028 0.000 1.148 56 P CA 0.837 63.934 63.100 -0.004 0.000 0.822 56 P CB -0.388 31.162 31.700 -0.250 0.000 0.784 57 F N -0.444 119.607 119.950 0.168 0.000 2.771 57 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 57 F C 1.883 177.730 175.800 0.077 0.000 1.177 57 F CA 0.674 58.763 58.000 0.148 0.000 1.450 57 F CB -0.723 38.367 39.000 0.150 0.000 1.114 57 F HN -0.007 nan 8.300 nan 0.000 0.587 58 E N -0.807 119.453 120.200 0.100 0.000 2.482 58 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 58 E C 1.000 177.484 176.600 -0.193 0.000 1.047 58 E CA 0.308 56.663 56.400 -0.075 0.000 0.869 58 E CB -0.078 29.510 29.700 -0.187 0.000 0.836 58 E HN 0.541 nan 8.360 nan 0.000 0.520 59 H N -0.385 118.721 119.070 0.060 0.000 2.538 59 H HA 0.206 4.762 4.556 -0.000 0.000 0.286 59 H C 0.047 175.385 175.328 0.017 0.000 1.035 59 H CA 0.380 56.441 56.048 0.022 0.000 1.169 59 H CB 0.182 29.945 29.762 0.003 0.000 1.417 59 H HN 0.078 nan 8.280 nan 0.000 0.567 60 I N 1.394 122.033 120.570 0.116 0.000 2.418 60 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 60 I C -0.500 175.614 176.117 -0.004 0.000 1.008 60 I CA -0.706 60.629 61.300 0.058 0.000 1.104 60 I CB 2.426 40.543 38.000 0.195 0.000 1.264 60 I HN -0.254 nan 8.210 nan 0.000 0.438 61 V N 6.374 126.184 119.914 -0.173 0.000 2.735 61 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 61 V C -0.828 175.033 176.094 -0.389 0.000 1.061 61 V CA -0.652 61.548 62.300 -0.166 0.000 0.913 61 V CB 2.194 33.938 31.823 -0.131 0.000 1.005 61 V HN 0.380 nan 8.190 nan 0.000 0.428 62 F N 0.664 120.454 119.950 -0.267 0.000 2.577 62 F HA 0.729 5.256 4.527 -0.000 0.000 0.318 62 F C 0.365 175.876 175.800 -0.482 0.000 1.065 62 F CA -0.642 57.108 58.000 -0.417 0.000 0.929 62 F CB 2.499 41.175 39.000 -0.541 0.000 1.237 62 F HN 0.293 nan 8.300 nan 0.000 0.468 63 T N 2.893 117.224 114.554 -0.373 0.000 2.847 63 T HA 0.583 4.933 4.350 -0.000 0.000 0.291 63 T C -0.991 173.435 174.700 -0.457 0.000 0.998 63 T CA -0.433 61.480 62.100 -0.311 0.000 0.967 63 T CB 0.330 69.087 68.868 -0.185 0.000 0.954 63 T HN 0.196 nan 8.240 nan 0.000 0.441 64 F N 1.258 121.122 119.950 -0.144 0.000 2.509 64 F HA 0.516 5.043 4.527 -0.000 0.000 0.334 64 F C 0.743 176.307 175.800 -0.393 0.000 1.060 64 F CA -1.049 56.861 58.000 -0.150 0.000 0.997 64 F CB 1.295 40.314 39.000 0.032 0.000 1.271 64 F HN 0.522 nan 8.300 nan 0.000 0.488 65 H N 0.794 119.718 119.070 -0.244 0.000 2.906 65 H HA 0.650 5.206 4.556 -0.000 0.000 0.324 65 H C -1.969 173.250 175.328 -0.182 0.000 0.973 65 H CA -0.635 55.168 56.048 -0.408 0.000 1.321 65 H CB 1.281 30.855 29.762 -0.314 0.000 1.535 65 H HN 0.409 nan 8.280 nan 0.000 0.518 66 V N 5.232 124.825 119.914 -0.535 0.000 2.667 66 V HA 0.296 4.416 4.120 -0.000 0.000 0.308 66 V C -0.241 175.382 176.094 -0.785 0.000 1.048 66 V CA -0.829 61.007 62.300 -0.772 0.000 0.928 66 V CB 1.874 32.907 31.823 -1.316 0.000 1.004 66 V HN 0.676 nan 8.190 nan 0.000 0.444 67 K N 2.731 122.614 120.400 -0.861 0.000 2.535 67 K HA 0.810 5.129 4.320 -0.000 0.000 0.253 67 K C -0.957 175.523 176.600 -0.200 0.000 0.953 67 K CA -0.227 55.639 56.287 -0.703 0.000 0.863 67 K CB 1.531 33.181 32.500 -1.417 0.000 1.111 67 K HN 0.970 nan 8.250 nan 0.000 0.431 68 A N 4.335 127.159 122.820 0.006 0.000 2.609 68 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 68 A C -2.962 174.529 177.584 -0.154 0.000 1.096 68 A CA -1.417 50.635 52.037 0.026 0.000 0.684 68 A CB 1.481 20.192 19.000 -0.482 0.000 1.282 68 A HN 0.537 nan 8.150 nan 0.000 0.412 69 P HA 0.214 nan 4.420 nan 0.000 0.270 69 P C 0.765 177.767 177.300 -0.498 0.000 1.223 69 P CA -0.124 62.580 63.100 -0.660 0.000 0.785 69 P CB 0.593 31.809 31.700 -0.806 0.000 0.923 70 I N 0.987 121.371 120.570 -0.310 0.000 2.208 70 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 70 I C 2.341 178.333 176.117 -0.209 0.000 1.097 70 I CA 1.855 63.011 61.300 -0.240 0.000 1.363 70 I CB -0.715 37.207 38.000 -0.131 0.000 1.051 70 I HN 0.338 nan 8.210 nan 0.000 0.413 71 F N 0.398 120.275 119.950 -0.122 0.000 2.269 71 F HA -0.085 4.441 4.527 -0.000 0.000 0.301 71 F C 2.081 177.833 175.800 -0.080 0.000 1.082 71 F CA 0.848 58.797 58.000 -0.085 0.000 1.360 71 F CB -1.382 37.595 39.000 -0.038 0.000 1.041 71 F HN -0.224 nan 8.300 nan 0.000 0.512 72 V N 1.125 120.596 119.914 -0.739 0.000 2.346 72 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 72 V C 2.964 178.949 176.094 -0.183 0.000 1.037 72 V CA 1.457 63.480 62.300 -0.463 0.000 1.029 72 V CB -1.270 30.151 31.823 -0.669 0.000 0.663 72 V HN 0.513 nan 8.190 nan 0.000 0.454 73 A N 0.283 122.935 122.820 -0.280 0.000 1.892 73 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 73 A C 2.358 179.773 177.584 -0.283 0.000 1.188 73 A CA 2.160 54.011 52.037 -0.311 0.000 0.631 73 A CB -0.572 18.084 19.000 -0.573 0.000 0.822 73 A HN 0.503 nan 8.150 nan 0.000 0.447 74 R N -0.849 119.485 120.500 -0.276 0.000 2.083 74 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 74 R C 2.534 178.827 176.300 -0.012 0.000 1.137 74 R CA 1.875 57.860 56.100 -0.192 0.000 0.951 74 R CB -0.392 29.832 30.300 -0.126 0.000 0.851 74 R HN 0.714 nan 8.270 nan 0.000 0.434 75 Q N -0.665 119.164 119.800 0.048 0.000 2.084 75 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 75 Q C 1.894 178.043 176.000 0.248 0.000 0.978 75 Q CA 1.221 57.090 55.803 0.110 0.000 0.844 75 Q CB -0.181 28.613 28.738 0.092 0.000 0.898 75 Q HN 0.450 nan 8.270 nan 0.000 0.426 76 W N 0.262 121.615 121.300 0.088 0.000 2.358 76 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 76 W C 1.394 178.014 176.519 0.169 0.000 1.208 76 W CA 1.075 58.526 57.345 0.176 0.000 1.274 76 W CB -0.408 29.064 29.460 0.019 0.000 1.138 76 W HN 0.151 nan 8.180 nan 0.000 0.515 77 F N 1.010 120.934 119.950 -0.043 0.000 2.641 77 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 77 F C 2.205 177.897 175.800 -0.181 0.000 1.146 77 F CA 0.890 58.659 58.000 -0.386 0.000 1.464 77 F CB -0.734 37.927 39.000 -0.566 0.000 1.101 77 F HN -0.246 nan 8.300 nan 0.000 0.585 78 R N -0.522 120.051 120.500 0.121 0.000 2.237 78 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 78 R C 0.167 176.448 176.300 -0.031 0.000 1.080 78 R CA 0.428 56.529 56.100 0.003 0.000 0.995 78 R CB -1.015 29.250 30.300 -0.059 0.000 0.875 78 R HN 0.316 nan 8.270 nan 0.000 0.462 79 H N 1.307 120.505 119.070 0.214 0.000 3.157 79 H HA 0.134 4.690 4.556 -0.000 0.000 0.260 79 H C 0.938 176.464 175.328 0.330 0.000 1.232 79 H CA 0.069 56.298 56.048 0.302 0.000 1.488 79 H CB 0.533 30.564 29.762 0.449 0.000 1.548 79 H HN 0.006 nan 8.280 nan 0.000 0.487 80 R N 1.925 122.584 120.500 0.264 0.000 2.148 80 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 80 R C 0.590 177.040 176.300 0.251 0.000 1.088 80 R CA 0.578 56.817 56.100 0.232 0.000 0.985 80 R CB 0.403 30.779 30.300 0.128 0.000 0.880 80 R HN 0.377 nan 8.270 nan 0.000 0.451 81 I N 1.677 122.391 120.570 0.240 0.000 2.270 81 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 81 I C 0.044 176.261 176.117 0.166 0.000 1.164 81 I CA 0.018 61.422 61.300 0.172 0.000 1.680 81 I CB -1.045 37.038 38.000 0.137 0.000 1.494 81 I HN 0.112 nan 8.210 nan 0.000 0.767 82 A N 3.237 126.154 122.820 0.162 0.000 2.490 82 A HA 0.702 5.022 4.320 -0.000 0.000 0.292 82 A C -0.885 176.692 177.584 -0.012 0.000 1.047 82 A CA -0.546 51.502 52.037 0.019 0.000 0.632 82 A CB 0.733 19.807 19.000 0.123 0.000 1.323 82 A HN 0.240 nan 8.150 nan 0.000 0.448 83 S N -0.538 115.035 115.700 -0.212 0.000 2.503 83 S HA 0.844 5.314 4.470 -0.000 0.000 0.301 83 S C -1.578 172.869 174.600 -0.255 0.000 1.087 83 S CA -0.195 57.949 58.200 -0.094 0.000 1.042 83 S CB 0.902 64.082 63.200 -0.032 0.000 1.043 83 S HN 0.515 nan 8.310 nan 0.000 0.489 84 Y N 0.741 121.097 120.300 0.094 0.000 2.524 84 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 84 Y C 0.036 176.017 175.900 0.135 0.000 1.005 84 Y CA -1.036 57.109 58.100 0.075 0.000 1.025 84 Y CB 1.678 39.963 38.460 -0.291 0.000 1.275 84 Y HN 0.505 nan 8.280 nan 0.000 0.460 85 N N 2.047 120.984 118.700 0.396 0.000 2.549 85 N HA 0.182 4.921 4.740 -0.000 0.000 0.290 85 N C -1.514 174.218 175.510 0.370 0.000 1.122 85 N CA -0.515 52.711 53.050 0.294 0.000 0.885 85 N CB 2.499 41.087 38.487 0.168 0.000 1.455 85 N HN 0.823 nan 8.380 nan 0.000 0.521 86 E N 1.227 121.612 120.200 0.309 0.000 2.299 86 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 86 E C -0.717 175.986 176.600 0.173 0.000 0.944 86 E CA -0.829 55.746 56.400 0.292 0.000 0.815 86 E CB 2.011 31.840 29.700 0.215 0.000 1.252 86 E HN 0.323 nan 8.360 nan 0.000 0.418 87 L N 1.629 122.944 121.223 0.152 0.000 2.426 87 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 87 L C -0.369 176.543 176.870 0.069 0.000 1.169 87 L CA 0.472 55.378 54.840 0.110 0.000 0.836 87 L CB 1.381 43.504 42.059 0.105 0.000 1.112 87 L HN 0.290 nan 8.230 nan 0.000 0.465 88 S N 2.950 118.702 115.700 0.086 0.000 2.422 88 S HA 0.505 4.975 4.470 -0.000 0.000 0.298 88 S C 1.134 175.745 174.600 0.018 0.000 1.118 88 S CA -0.131 58.092 58.200 0.038 0.000 1.083 88 S CB 0.766 64.018 63.200 0.086 0.000 0.971 88 S HN 0.968 nan 8.310 nan 0.000 0.478 89 G N 4.088 112.864 108.800 -0.040 0.000 2.598 89 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.215 89 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.215 89 G C 1.127 176.009 174.900 -0.030 0.000 1.131 89 G CA 0.134 45.216 45.100 -0.030 0.000 0.785 89 G HN 0.815 nan 8.290 nan 0.000 0.539 90 R N -1.690 118.736 120.500 -0.123 0.000 2.466 90 R HA 0.366 4.706 4.340 -0.000 0.000 0.279 90 R C 0.385 176.608 176.300 -0.128 0.000 0.976 90 R CA -0.222 55.778 56.100 -0.167 0.000 1.081 90 R CB -0.225 29.893 30.300 -0.303 0.000 1.215 90 R HN 0.434 nan 8.270 nan 0.000 0.546 91 Y N 0.086 120.413 120.300 0.044 0.000 2.610 91 Y HA 0.218 4.768 4.550 -0.000 0.000 0.254 91 Y C 0.153 176.084 175.900 0.051 0.000 1.110 91 Y CA -0.630 57.495 58.100 0.042 0.000 1.238 91 Y CB 1.468 39.947 38.460 0.031 0.000 1.322 91 Y HN 0.234 nan 8.280 nan 0.000 0.547 92 S N -0.355 115.472 115.700 0.212 0.000 2.565 92 S HA 0.319 4.789 4.470 -0.000 0.000 0.269 92 S C -1.335 173.370 174.600 0.174 0.000 1.153 92 S CA -1.193 57.105 58.200 0.164 0.000 0.835 92 S CB 2.386 65.669 63.200 0.140 0.000 1.122 92 S HN 0.137 nan 8.310 nan 0.000 0.462 93 K N 1.066 121.569 120.400 0.173 0.000 2.401 93 K HA 0.323 4.643 4.320 -0.000 0.000 0.278 93 K C -0.849 175.901 176.600 0.250 0.000 1.018 93 K CA -0.367 56.060 56.287 0.234 0.000 0.981 93 K CB 0.128 32.735 32.500 0.178 0.000 0.933 93 K HN 0.629 nan 8.250 nan 0.000 0.477 94 L N 3.320 124.749 121.223 0.342 0.000 2.305 94 L HA 0.158 4.498 4.340 -0.000 0.000 0.281 94 L C 0.079 177.142 176.870 0.321 0.000 1.085 94 L CA -0.493 54.489 54.840 0.238 0.000 0.813 94 L CB 1.662 43.766 42.059 0.075 0.000 1.157 94 L HN 0.645 nan 8.230 nan 0.000 0.436 95 S N 1.920 117.721 115.700 0.168 0.000 2.505 95 S HA 0.049 4.519 4.470 -0.000 0.000 0.276 95 S C -0.039 174.568 174.600 0.011 0.000 1.274 95 S CA -0.347 57.938 58.200 0.142 0.000 1.053 95 S CB 0.107 63.354 63.200 0.079 0.000 0.919 95 S HN 0.361 nan 8.310 nan 0.000 0.490 96 Y N 3.374 123.586 120.300 -0.146 0.000 2.688 96 Y HA -0.041 4.509 4.550 -0.000 0.000 0.338 96 Y C 0.264 176.054 175.900 -0.184 0.000 1.181 96 Y CA 0.303 58.171 58.100 -0.387 0.000 1.944 96 Y CB -0.836 37.385 38.460 -0.398 0.000 1.925 96 Y HN 0.582 nan 8.280 nan 0.000 0.405 97 E N 3.669 123.579 120.200 -0.483 0.000 2.279 97 E HA 0.283 4.633 4.350 -0.000 0.000 0.252 97 E C -1.395 174.981 176.600 -0.373 0.000 0.894 97 E CA -0.402 55.839 56.400 -0.265 0.000 0.785 97 E CB 0.905 30.535 29.700 -0.117 0.000 1.237 97 E HN 0.266 nan 8.360 nan 0.000 0.418 98 F N 0.951 120.923 119.950 0.037 0.000 2.593 98 F HA 0.324 4.851 4.527 -0.000 0.000 0.320 98 F C -0.407 175.500 175.800 0.179 0.000 1.060 98 F CA -1.140 56.880 58.000 0.033 0.000 0.940 98 F CB 1.146 40.069 39.000 -0.129 0.000 1.268 98 F HN 0.364 nan 8.300 nan 0.000 0.475 99 Y N 3.900 124.250 120.300 0.082 0.000 2.436 99 Y HA 0.497 5.047 4.550 -0.000 0.000 0.343 99 Y C -0.905 175.091 175.900 0.159 0.000 1.008 99 Y CA -0.695 57.480 58.100 0.124 0.000 1.241 99 Y CB 0.277 38.719 38.460 -0.030 0.000 1.153 99 Y HN 0.267 nan 8.280 nan 0.000 0.521 100 I N 9.404 129.851 120.570 -0.206 0.000 2.330 100 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 100 I C -2.291 173.501 176.117 -0.542 0.000 1.001 100 I CA -2.860 58.251 61.300 -0.315 0.000 1.193 100 I CB 0.881 38.821 38.000 -0.099 0.000 1.345 100 I HN 0.592 nan 8.210 nan 0.000 0.461 101 P HA 0.094 nan 4.420 nan 0.000 0.269 101 P C -0.035 177.161 177.300 -0.174 0.000 1.209 101 P CA 0.017 62.853 63.100 -0.439 0.000 0.776 101 P CB 0.591 32.121 31.700 -0.284 0.000 0.876 102 S N 2.597 118.256 115.700 -0.068 0.000 2.672 102 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 102 S C -1.803 172.765 174.600 -0.053 0.000 1.207 102 S CA -1.273 56.907 58.200 -0.033 0.000 1.002 102 S CB 0.702 63.913 63.200 0.017 0.000 0.998 102 S HN 0.181 nan 8.310 nan 0.000 0.542 103 P HA -0.114 nan 4.420 nan 0.000 0.216 103 P C 0.973 178.243 177.300 -0.050 0.000 1.153 103 P CA 1.330 64.406 63.100 -0.040 0.000 0.858 103 P CB -0.029 31.656 31.700 -0.024 0.000 0.789 104 E N -1.179 118.988 120.200 -0.054 0.000 2.267 104 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 104 E C 1.965 178.482 176.600 -0.139 0.000 0.998 104 E CA 0.670 57.024 56.400 -0.077 0.000 0.830 104 E CB -0.526 29.136 29.700 -0.064 0.000 0.751 104 E HN -0.003 nan 8.360 nan 0.000 0.491 105 R N 0.205 120.604 120.500 -0.168 0.000 2.170 105 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 105 R C 0.547 176.770 176.300 -0.129 0.000 1.145 105 R CA 0.940 56.892 56.100 -0.247 0.000 0.984 105 R CB -0.234 29.962 30.300 -0.174 0.000 0.869 105 R HN 0.108 nan 8.270 nan 0.000 0.455 106 L N 1.328 122.520 121.223 -0.052 0.000 2.783 106 L HA 0.226 4.566 4.340 -0.000 0.000 0.236 106 L C -0.227 176.672 176.870 0.048 0.000 1.225 106 L CA 0.345 55.219 54.840 0.056 0.000 1.026 106 L CB -0.190 41.892 42.059 0.039 0.000 1.314 106 L HN 0.058 nan 8.230 nan 0.000 0.489 107 E N 0.854 121.037 120.200 -0.028 0.000 1.800 107 E HA 0.306 4.656 4.350 -0.000 0.000 0.262 107 E C 1.099 177.636 176.600 -0.105 0.000 1.219 107 E CA 0.556 56.919 56.400 -0.061 0.000 1.051 107 E CB -0.211 29.438 29.700 -0.084 0.000 1.074 107 E HN 0.488 nan 8.360 nan 0.000 0.433 108 G N 2.540 111.263 108.800 -0.128 0.000 2.672 108 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.197 108 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.197 108 G C -0.512 174.151 174.900 -0.395 0.000 0.995 108 G CA -0.750 44.183 45.100 -0.279 0.000 0.754 108 G HN 0.395 nan 8.290 nan 0.000 0.505 109 Y N 1.351 121.627 120.300 -0.040 0.000 2.328 109 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 109 Y C 0.230 176.110 175.900 -0.033 0.000 0.966 109 Y CA -0.843 57.237 58.100 -0.034 0.000 1.136 109 Y CB 1.639 40.075 38.460 -0.039 0.000 1.170 109 Y HN -0.099 nan 8.280 nan 0.000 0.470 110 K N 2.412 122.877 120.400 0.109 0.000 2.248 110 K HA 0.414 4.734 4.320 -0.000 0.000 0.281 110 K C -0.273 176.361 176.600 0.057 0.000 1.054 110 K CA -0.475 55.845 56.287 0.056 0.000 0.903 110 K CB 0.938 33.452 32.500 0.024 0.000 1.077 110 K HN 0.628 nan 8.250 nan 0.000 0.474 111 T N -1.243 113.331 114.554 0.034 0.000 2.908 111 T HA 0.228 4.578 4.350 -0.000 0.000 0.290 111 T C 1.136 175.838 174.700 0.004 0.000 1.034 111 T CA -0.869 61.240 62.100 0.016 0.000 1.010 111 T CB 1.626 70.496 68.868 0.003 0.000 1.068 111 T HN 0.368 nan 8.240 nan 0.000 0.481 112 T N 1.707 116.259 114.554 -0.002 0.000 2.597 112 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 112 T C 1.118 175.813 174.700 -0.007 0.000 1.053 112 T CA 1.970 64.067 62.100 -0.005 0.000 1.165 112 T CB -0.795 68.068 68.868 -0.009 0.000 0.863 112 T HN 0.772 nan 8.240 nan 0.000 0.427 113 I N -0.339 120.225 120.570 -0.011 0.000 2.664 113 I HA 0.502 4.672 4.170 -0.000 0.000 0.308 113 I C -2.908 173.203 176.117 -0.011 0.000 0.984 113 I CA -3.068 58.224 61.300 -0.012 0.000 1.213 113 I CB 1.208 39.199 38.000 -0.016 0.000 1.379 113 I HN -0.125 nan 8.210 nan 0.000 0.501 114 P HA 0.187 nan 4.420 nan 0.000 0.268 114 P C -2.223 175.069 177.300 -0.015 0.000 1.205 114 P CA -0.900 62.194 63.100 -0.010 0.000 0.771 114 P CB 0.048 31.742 31.700 -0.009 0.000 0.858 115 P HA -0.201 nan 4.420 nan 0.000 0.217 115 P C 1.067 178.352 177.300 -0.026 0.000 1.148 115 P CA 1.465 64.552 63.100 -0.021 0.000 0.828 115 P CB 0.031 31.721 31.700 -0.018 0.000 0.783 116 E N -1.068 119.120 120.200 -0.020 0.000 2.153 116 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 116 E C 2.093 178.681 176.600 -0.021 0.000 0.988 116 E CA 0.943 57.332 56.400 -0.019 0.000 0.811 116 E CB -0.407 29.287 29.700 -0.011 0.000 0.746 116 E HN 0.061 nan 8.360 nan 0.000 0.466 117 R N 0.012 120.499 120.500 -0.020 0.000 2.115 117 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 117 R C 2.200 178.482 176.300 -0.030 0.000 1.100 117 R CA 0.573 56.660 56.100 -0.022 0.000 0.980 117 R CB -0.642 29.647 30.300 -0.018 0.000 0.875 117 R HN 0.164 nan 8.270 nan 0.000 0.445 118 V N 0.476 120.368 119.914 -0.037 0.000 2.343 118 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 118 V C 2.233 178.292 176.094 -0.058 0.000 1.051 118 V CA 2.144 64.414 62.300 -0.049 0.000 1.036 118 V CB -0.709 31.080 31.823 -0.056 0.000 0.654 118 V HN 0.313 nan 8.190 nan 0.000 0.451 119 T N -0.261 114.261 114.554 -0.054 0.000 2.684 119 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 119 T C 1.882 176.552 174.700 -0.049 0.000 1.036 119 T CA 1.607 63.671 62.100 -0.060 0.000 1.148 119 T CB -0.260 68.580 68.868 -0.048 0.000 0.863 119 T HN 0.547 nan 8.240 nan 0.000 0.436 120 E N 1.490 121.669 120.200 -0.034 0.000 2.058 120 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 120 E C 2.248 178.831 176.600 -0.029 0.000 0.997 120 E CA 1.123 57.509 56.400 -0.024 0.000 0.801 120 E CB -0.266 29.425 29.700 -0.016 0.000 0.746 120 E HN 0.514 nan 8.360 nan 0.000 0.450 121 K N 0.539 120.917 120.400 -0.036 0.000 2.063 121 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 121 K C 2.359 178.928 176.600 -0.052 0.000 1.048 121 K CA 1.068 57.331 56.287 -0.039 0.000 0.928 121 K CB -0.215 32.261 32.500 -0.041 0.000 0.713 121 K HN 0.110 nan 8.250 nan 0.000 0.442 122 I N 0.789 121.319 120.570 -0.067 0.000 2.226 122 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 122 I C 2.143 178.205 176.117 -0.092 0.000 1.100 122 I CA 1.059 62.307 61.300 -0.086 0.000 1.374 122 I CB -0.184 37.752 38.000 -0.107 0.000 1.057 122 I HN 0.063 nan 8.210 nan 0.000 0.413 123 S N 0.130 115.787 115.700 -0.072 0.000 2.399 123 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 123 S C 1.802 176.377 174.600 -0.041 0.000 1.022 123 S CA 1.169 59.333 58.200 -0.060 0.000 0.983 123 S CB -0.190 62.997 63.200 -0.022 0.000 0.803 123 S HN 0.447 nan 8.310 nan 0.000 0.480 124 E N 0.633 120.815 120.200 -0.030 0.000 2.006 124 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 124 E C 2.052 178.637 176.600 -0.025 0.000 0.993 124 E CA 1.069 57.461 56.400 -0.014 0.000 0.808 124 E CB -0.243 29.450 29.700 -0.013 0.000 0.764 124 E HN 0.303 nan 8.360 nan 0.000 0.449 125 I N 0.699 121.242 120.570 -0.045 0.000 2.315 125 I HA -0.236 3.933 4.170 -0.000 0.000 0.251 125 I C 1.957 178.024 176.117 -0.083 0.000 1.125 125 I CA 1.048 62.318 61.300 -0.051 0.000 1.392 125 I CB 0.006 37.972 38.000 -0.057 0.000 1.065 125 I HN -0.056 nan 8.210 nan 0.000 0.424 126 V N 0.348 120.174 119.914 -0.146 0.000 2.307 126 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 126 V C 2.248 178.228 176.094 -0.191 0.000 1.045 126 V CA 2.179 64.290 62.300 -0.315 0.000 1.024 126 V CB -0.842 30.689 31.823 -0.487 0.000 0.651 126 V HN 0.492 nan 8.190 nan 0.000 0.449 127 D N -0.010 120.379 120.400 -0.018 0.000 2.097 127 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 127 D C 2.143 178.538 176.300 0.160 0.000 0.989 127 D CA 1.473 55.583 54.000 0.182 0.000 0.827 127 D CB -0.066 40.829 40.800 0.159 0.000 0.966 127 D HN 0.208 nan 8.370 nan 0.000 0.456 128 K N -0.183 120.261 120.400 0.073 0.000 2.063 128 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 128 K C 1.962 178.606 176.600 0.072 0.000 1.048 128 K CA 1.320 57.642 56.287 0.059 0.000 0.928 128 K CB -0.411 32.104 32.500 0.025 0.000 0.713 128 K HN 0.197 nan 8.250 nan 0.000 0.442 129 A N -0.663 122.193 122.820 0.060 0.000 1.930 129 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 129 A C 2.086 179.774 177.584 0.173 0.000 1.175 129 A CA 1.306 53.389 52.037 0.076 0.000 0.627 129 A CB -0.747 18.266 19.000 0.021 0.000 0.815 129 A HN 0.452 nan 8.150 nan 0.000 0.443 130 Y N 0.601 120.965 120.300 0.107 0.000 2.200 130 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 130 Y C 2.479 178.533 175.900 0.257 0.000 1.137 130 Y CA 1.733 60.001 58.100 0.281 0.000 1.163 130 Y CB -0.206 38.519 38.460 0.441 0.000 0.988 130 Y HN 0.226 nan 8.280 nan 0.000 0.518 131 R N -1.131 119.459 120.500 0.149 0.000 2.120 131 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 131 R C 1.981 178.263 176.300 -0.030 0.000 1.123 131 R CA 1.706 57.816 56.100 0.017 0.000 0.975 131 R CB -0.633 29.699 30.300 0.054 0.000 0.866 131 R HN 0.291 nan 8.270 nan 0.000 0.446 132 T N 0.397 114.964 114.554 0.022 0.000 2.904 132 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 132 T C 1.350 176.060 174.700 0.017 0.000 1.059 132 T CA 0.942 63.052 62.100 0.017 0.000 1.137 132 T CB -0.273 68.620 68.868 0.042 0.000 0.879 132 T HN 0.307 nan 8.240 nan 0.000 0.467 133 Y N 2.154 122.394 120.300 -0.100 0.000 2.133 133 Y HA -0.026 4.524 4.550 -0.000 0.000 0.287 133 Y C 1.884 177.690 175.900 -0.156 0.000 1.134 133 Y CA 0.990 59.022 58.100 -0.113 0.000 1.133 133 Y CB -0.724 37.664 38.460 -0.119 0.000 0.987 133 Y HN 0.106 nan 8.280 nan 0.000 0.502 134 L N 0.362 121.271 121.223 -0.523 0.000 2.042 134 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 134 L C 2.621 179.297 176.870 -0.323 0.000 1.076 134 L CA 2.003 56.522 54.840 -0.535 0.000 0.749 134 L CB -0.761 41.078 42.059 -0.368 0.000 0.893 134 L HN 0.339 nan 8.230 nan 0.000 0.432 135 E N 0.803 120.881 120.200 -0.202 0.000 2.049 135 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 135 E C 2.341 178.870 176.600 -0.118 0.000 1.007 135 E CA 1.433 57.758 56.400 -0.124 0.000 0.809 135 E CB -0.101 29.555 29.700 -0.073 0.000 0.749 135 E HN 0.451 nan 8.360 nan 0.000 0.450 136 L N 0.774 121.929 121.223 -0.113 0.000 2.131 136 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 136 L C 2.544 179.348 176.870 -0.110 0.000 1.092 136 L CA 0.356 55.148 54.840 -0.080 0.000 0.759 136 L CB -0.380 41.659 42.059 -0.033 0.000 0.903 136 L HN 0.312 nan 8.230 nan 0.000 0.435 137 I N 0.243 120.688 120.570 -0.208 0.000 2.163 137 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 137 I C 2.246 178.283 176.117 -0.133 0.000 1.081 137 I CA 1.547 62.723 61.300 -0.207 0.000 1.353 137 I CB -0.854 36.916 38.000 -0.383 0.000 1.054 137 I HN 0.246 nan 8.210 nan 0.000 0.407 138 E N 0.788 120.905 120.200 -0.138 0.000 2.409 138 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 138 E C 1.689 178.253 176.600 -0.061 0.000 1.024 138 E CA 0.919 57.266 56.400 -0.089 0.000 0.861 138 E CB -0.099 29.550 29.700 -0.085 0.000 0.788 138 E HN 0.463 nan 8.360 nan 0.000 0.521 139 S N -1.401 114.263 115.700 -0.061 0.000 2.660 139 S HA 0.299 4.769 4.470 -0.000 0.000 0.227 139 S C 1.483 176.064 174.600 -0.031 0.000 0.948 139 S CA 0.046 58.222 58.200 -0.040 0.000 0.948 139 S CB 0.365 63.542 63.200 -0.037 0.000 0.779 139 S HN 0.299 nan 8.310 nan 0.000 0.487 140 G N 0.453 109.233 108.800 -0.034 0.000 2.179 140 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 140 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 140 G C 0.090 174.982 174.900 -0.014 0.000 0.977 140 G CA 0.010 45.097 45.100 -0.021 0.000 0.641 140 G HN 0.696 nan 8.290 nan 0.000 0.533 141 V N 2.011 121.913 119.914 -0.020 0.000 2.655 141 V HA 0.323 4.443 4.120 -0.000 0.000 0.300 141 V C -1.218 174.879 176.094 0.005 0.000 1.044 141 V CA -0.868 61.428 62.300 -0.006 0.000 1.095 141 V CB 0.954 32.774 31.823 -0.006 0.000 0.952 141 V HN 0.159 nan 8.190 nan 0.000 0.485 142 P HA 0.098 nan 4.420 nan 0.000 0.263 142 P C 0.830 178.165 177.300 0.057 0.000 1.195 142 P CA 0.050 63.172 63.100 0.036 0.000 0.762 142 P CB 0.381 32.101 31.700 0.033 0.000 0.799 143 R N 4.044 124.589 120.500 0.075 0.000 2.119 143 R HA -0.256 4.084 4.340 -0.000 0.000 0.246 143 R C 1.768 178.142 176.300 0.123 0.000 1.146 143 R CA 2.322 58.499 56.100 0.128 0.000 0.962 143 R CB -0.143 30.238 30.300 0.136 0.000 0.863 143 R HN 0.634 nan 8.270 nan 0.000 0.442 144 E N -0.673 119.564 120.200 0.061 0.000 2.265 144 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 144 E C 1.665 178.281 176.600 0.027 0.000 0.996 144 E CA 1.337 57.746 56.400 0.016 0.000 0.832 144 E CB -0.006 29.679 29.700 -0.026 0.000 0.756 144 E HN 0.218 nan 8.360 nan 0.000 0.491 145 V N 1.239 121.181 119.914 0.047 0.000 2.575 145 V HA 0.010 4.130 4.120 -0.000 0.000 0.242 145 V C 2.488 178.626 176.094 0.074 0.000 1.045 145 V CA 1.239 63.565 62.300 0.044 0.000 1.065 145 V CB -0.130 31.713 31.823 0.034 0.000 0.717 145 V HN 0.437 nan 8.190 nan 0.000 0.467 146 A N 1.895 124.788 122.820 0.121 0.000 1.972 146 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 146 A C 2.172 179.916 177.584 0.267 0.000 1.169 146 A CA 1.926 54.082 52.037 0.198 0.000 0.635 146 A CB -0.401 18.724 19.000 0.208 0.000 0.810 146 A HN 0.657 nan 8.150 nan 0.000 0.446 147 R N 1.202 121.812 120.500 0.182 0.000 2.285 147 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 147 R C 1.425 177.709 176.300 -0.028 0.000 1.068 147 R CA 1.375 57.456 56.100 -0.032 0.000 1.004 147 R CB -1.550 28.698 30.300 -0.086 0.000 0.873 147 R HN 0.696 nan 8.270 nan 0.000 0.467 148 I N -1.280 119.300 120.570 0.018 0.000 3.334 148 I HA -0.020 4.150 4.170 -0.000 0.000 0.282 148 I C 1.092 177.219 176.117 0.016 0.000 1.313 148 I CA 0.656 61.959 61.300 0.006 0.000 1.396 148 I CB 0.030 38.035 38.000 0.008 0.000 1.054 148 I HN 0.060 nan 8.210 nan 0.000 0.495 149 V N -1.124 118.811 119.914 0.036 0.000 3.608 149 V HA 0.291 4.411 4.120 -0.000 0.000 0.269 149 V C 0.971 177.092 176.094 0.045 0.000 1.245 149 V CA -0.164 62.162 62.300 0.044 0.000 1.138 149 V CB -0.834 31.031 31.823 0.070 0.000 0.841 149 V HN 0.276 nan 8.190 nan 0.000 0.451 150 L N 3.467 124.709 121.223 0.033 0.000 2.367 150 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 150 L C -1.573 175.348 176.870 0.084 0.000 1.129 150 L CA -1.541 53.346 54.840 0.078 0.000 0.839 150 L CB 0.555 42.645 42.059 0.051 0.000 1.133 150 L HN 0.175 nan 8.230 nan 0.000 0.453 151 P HA 0.060 nan 4.420 nan 0.000 0.272 151 P C 0.557 177.936 177.300 0.131 0.000 1.240 151 P CA -0.422 62.726 63.100 0.081 0.000 0.791 151 P CB 1.042 32.756 31.700 0.023 0.000 0.978 152 L N 0.650 121.934 121.223 0.102 0.000 2.633 152 L HA -0.104 4.236 4.340 -0.000 0.000 0.235 152 L C 1.653 178.686 176.870 0.272 0.000 1.163 152 L CA 0.711 55.639 54.840 0.146 0.000 0.859 152 L CB -1.019 41.115 42.059 0.126 0.000 0.973 152 L HN 0.460 nan 8.230 nan 0.000 0.451 153 N N 0.050 118.916 118.700 0.277 0.000 2.270 153 N HA 0.008 4.748 4.740 -0.000 0.000 0.198 153 N C 0.373 175.977 175.510 0.157 0.000 1.117 153 N CA -0.287 52.960 53.050 0.328 0.000 0.845 153 N CB -0.072 38.622 38.487 0.345 0.000 0.980 153 N HN 0.181 nan 8.380 nan 0.000 0.486 154 L N 1.128 122.441 121.223 0.151 0.000 2.453 154 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 154 L C -0.533 176.178 176.870 -0.265 0.000 1.182 154 L CA -0.460 54.267 54.840 -0.189 0.000 0.858 154 L CB 0.023 42.011 42.059 -0.118 0.000 1.120 154 L HN 0.047 nan 8.230 nan 0.000 0.474 155 Y N 3.659 123.799 120.300 -0.266 0.000 2.346 155 Y HA 0.398 4.948 4.550 -0.000 0.000 0.330 155 Y C 0.933 176.732 175.900 -0.169 0.000 1.178 155 Y CA 0.526 58.513 58.100 -0.188 0.000 1.331 155 Y CB 1.310 39.667 38.460 -0.171 0.000 1.253 155 Y HN 0.743 nan 8.280 nan 0.000 0.529 156 T N 3.337 117.917 114.554 0.043 0.000 2.864 156 T HA 0.661 5.011 4.350 -0.000 0.000 0.289 156 T C -1.078 173.665 174.700 0.072 0.000 1.082 156 T CA -0.887 61.223 62.100 0.017 0.000 1.009 156 T CB 1.014 69.843 68.868 -0.066 0.000 1.234 156 T HN 0.629 nan 8.240 nan 0.000 0.526 157 R N 0.968 121.552 120.500 0.139 0.000 2.673 157 R HA 0.716 5.056 4.340 -0.000 0.000 0.281 157 R C -1.392 175.159 176.300 0.419 0.000 0.991 157 R CA -0.720 55.501 56.100 0.201 0.000 0.896 157 R CB 1.887 32.308 30.300 0.203 0.000 1.201 157 R HN 0.680 nan 8.270 nan 0.000 0.457 158 F N -0.780 119.291 119.950 0.203 0.000 2.713 158 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 158 F C -1.744 174.322 175.800 0.443 0.000 1.141 158 F CA -1.312 56.871 58.000 0.305 0.000 0.939 158 F CB 1.048 40.223 39.000 0.291 0.000 1.325 158 F HN 0.161 nan 8.300 nan 0.000 0.453 159 F N 1.751 121.845 119.950 0.239 0.000 2.422 159 F HA 0.528 5.054 4.527 -0.000 0.000 0.333 159 F C -1.158 174.785 175.800 0.238 0.000 1.095 159 F CA -1.035 57.044 58.000 0.131 0.000 1.038 159 F CB 1.804 40.857 39.000 0.088 0.000 1.156 159 F HN 0.653 nan 8.300 nan 0.000 0.483 160 W N 3.551 124.826 121.300 -0.042 0.000 2.756 160 W HA 0.507 5.167 4.660 -0.000 0.000 0.333 160 W C -1.371 175.108 176.519 -0.068 0.000 1.025 160 W CA -1.009 56.254 57.345 -0.137 0.000 1.246 160 W CB 1.736 31.093 29.460 -0.171 0.000 1.358 160 W HN 0.298 nan 8.180 nan 0.000 0.444 161 T N 5.415 119.815 114.554 -0.256 0.000 2.770 161 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 161 T C -1.235 173.138 174.700 -0.546 0.000 0.988 161 T CA -0.398 61.513 62.100 -0.316 0.000 0.957 161 T CB 1.236 70.017 68.868 -0.145 0.000 0.930 161 T HN 0.320 nan 8.240 nan 0.000 0.443 162 V N 4.808 124.374 119.914 -0.580 0.000 3.087 162 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 162 V C -1.142 174.789 176.094 -0.271 0.000 1.187 162 V CA -1.096 60.864 62.300 -0.566 0.000 0.999 162 V CB 2.286 33.424 31.823 -1.142 0.000 1.049 162 V HN 0.997 nan 8.190 nan 0.000 0.431 163 N N 4.014 122.611 118.700 -0.172 0.000 2.476 163 N HA 0.486 5.226 4.740 -0.000 0.000 0.276 163 N C 0.949 176.423 175.510 -0.060 0.000 1.204 163 N CA -0.051 52.968 53.050 -0.052 0.000 0.974 163 N CB 2.242 40.704 38.487 -0.041 0.000 1.204 163 N HN 0.815 nan 8.380 nan 0.000 0.543 164 A N 0.866 123.716 122.820 0.050 0.000 1.948 164 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 164 A C 2.325 179.831 177.584 -0.130 0.000 1.177 164 A CA 1.429 53.444 52.037 -0.036 0.000 0.636 164 A CB -0.783 18.379 19.000 0.270 0.000 0.815 164 A HN 0.876 nan 8.150 nan 0.000 0.449 165 R N -0.616 119.886 120.500 0.003 0.000 2.066 165 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 165 R C 2.334 178.612 176.300 -0.036 0.000 1.131 165 R CA 1.742 57.849 56.100 0.011 0.000 0.955 165 R CB -0.354 30.003 30.300 0.096 0.000 0.851 165 R HN 0.447 nan 8.270 nan 0.000 0.432 166 S N 1.007 116.691 115.700 -0.028 0.000 2.402 166 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 166 S C 1.768 176.355 174.600 -0.021 0.000 1.021 166 S CA 0.903 59.113 58.200 0.017 0.000 0.974 166 S CB -0.173 63.044 63.200 0.028 0.000 0.800 166 S HN 0.363 nan 8.310 nan 0.000 0.484 167 L N 0.823 121.933 121.223 -0.187 0.000 2.083 167 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 167 L C 2.140 178.855 176.870 -0.259 0.000 1.083 167 L CA 1.357 56.022 54.840 -0.292 0.000 0.752 167 L CB -0.212 41.472 42.059 -0.625 0.000 0.899 167 L HN 0.356 nan 8.230 nan 0.000 0.433 168 M N -0.776 118.601 119.600 -0.371 0.000 2.394 168 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 168 M C 1.755 178.044 176.300 -0.019 0.000 1.073 168 M CA 1.327 56.361 55.300 -0.443 0.000 1.111 168 M CB -0.395 31.750 32.600 -0.759 0.000 1.401 168 M HN 0.332 nan 8.290 nan 0.000 0.448 169 N N 0.657 119.391 118.700 0.056 0.000 2.250 169 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 169 N C 1.460 177.088 175.510 0.197 0.000 1.017 169 N CA 0.977 54.124 53.050 0.161 0.000 0.866 169 N CB -0.129 38.467 38.487 0.183 0.000 0.985 169 N HN 0.253 nan 8.380 nan 0.000 0.429 170 F N 0.909 120.851 119.950 -0.012 0.000 2.171 170 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 170 F C 1.661 177.408 175.800 -0.088 0.000 1.090 170 F CA 1.160 59.045 58.000 -0.192 0.000 1.293 170 F CB -0.175 38.652 39.000 -0.288 0.000 1.013 170 F HN 0.046 nan 8.300 nan 0.000 0.486 171 L N 0.076 121.312 121.223 0.023 0.000 2.093 171 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 171 L C 2.107 179.080 176.870 0.173 0.000 1.085 171 L CA 1.041 55.913 54.840 0.053 0.000 0.755 171 L CB -0.893 41.327 42.059 0.267 0.000 0.904 171 L HN 0.127 nan 8.230 nan 0.000 0.435 172 N N 0.187 119.041 118.700 0.256 0.000 2.289 172 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 172 N C 1.821 177.352 175.510 0.035 0.000 1.016 172 N CA 1.188 54.346 53.050 0.179 0.000 0.872 172 N CB -0.074 38.511 38.487 0.163 0.000 0.973 172 N HN 0.347 nan 8.380 nan 0.000 0.433 173 L N -0.209 121.005 121.223 -0.016 0.000 2.221 173 L HA 0.120 4.460 4.340 -0.000 0.000 0.202 173 L C 1.869 178.648 176.870 -0.152 0.000 1.074 173 L CA 0.463 55.272 54.840 -0.052 0.000 0.795 173 L CB 0.025 42.096 42.059 0.020 0.000 0.960 173 L HN -0.054 nan 8.230 nan 0.000 0.458 174 R N 0.582 120.859 120.500 -0.371 0.000 2.237 174 R HA 0.256 4.596 4.340 -0.000 0.000 0.195 174 R C 1.009 177.140 176.300 -0.281 0.000 0.956 174 R CA 0.550 56.386 56.100 -0.441 0.000 1.029 174 R CB -0.355 29.382 30.300 -0.937 0.000 0.972 174 R HN 0.105 nan 8.270 nan 0.000 0.493 175 A N 1.933 124.643 122.820 -0.183 0.000 3.091 175 A HA 0.269 4.589 4.320 -0.000 0.000 0.264 175 A C -0.933 176.684 177.584 0.054 0.000 1.673 175 A CA -0.144 51.875 52.037 -0.031 0.000 1.362 175 A CB -0.585 18.458 19.000 0.070 0.000 1.137 175 A HN 0.145 nan 8.150 nan 0.000 0.617 176 D N -1.170 119.216 120.400 -0.023 0.000 2.655 176 D HA 0.336 4.976 4.640 -0.000 0.000 0.229 176 D C 1.216 177.481 176.300 -0.058 0.000 1.229 176 D CA 0.226 54.202 54.000 -0.040 0.000 0.807 176 D CB 1.395 42.168 40.800 -0.045 0.000 1.514 176 D HN 0.094 nan 8.370 nan 0.000 0.444 177 S N 0.999 116.627 115.700 -0.120 0.000 2.423 177 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 177 S C 1.526 176.095 174.600 -0.052 0.000 1.014 177 S CA 0.790 58.932 58.200 -0.096 0.000 0.965 177 S CB -0.372 62.742 63.200 -0.144 0.000 0.785 177 S HN 0.564 nan 8.310 nan 0.000 0.495 178 H N 2.217 121.295 119.070 0.014 0.000 2.489 178 H HA 0.356 4.912 4.556 -0.000 0.000 0.293 178 H C 1.375 176.716 175.328 0.022 0.000 1.066 178 H CA 0.732 56.790 56.048 0.016 0.000 1.305 178 H CB -0.830 28.930 29.762 -0.003 0.000 1.386 178 H HN 0.625 nan 8.280 nan 0.000 0.551 179 A N 0.943 123.831 122.820 0.113 0.000 2.287 179 A HA 0.190 4.510 4.320 -0.000 0.000 0.273 179 A C 0.526 178.165 177.584 0.091 0.000 1.091 179 A CA -0.439 51.639 52.037 0.067 0.000 0.817 179 A CB 0.494 19.491 19.000 -0.006 0.000 1.069 179 A HN 0.358 nan 8.150 nan 0.000 0.492 180 Q N -0.217 119.645 119.800 0.103 0.000 2.361 180 Q HA -0.016 4.324 4.340 -0.000 0.000 0.276 180 Q C 0.568 176.684 176.000 0.193 0.000 1.022 180 Q CA 0.139 56.046 55.803 0.172 0.000 0.898 180 Q CB 0.304 29.162 28.738 0.200 0.000 1.246 180 Q HN 0.799 nan 8.270 nan 0.000 0.410 181 W N 3.872 125.234 121.300 0.103 0.000 2.325 181 W HA -0.256 4.404 4.660 -0.000 0.000 0.299 181 W C 1.173 177.758 176.519 0.109 0.000 1.215 181 W CA 1.936 59.340 57.345 0.099 0.000 1.244 181 W CB 0.248 29.777 29.460 0.115 0.000 1.140 181 W HN 0.820 nan 8.180 nan 0.000 0.523 182 E N -0.113 120.217 120.200 0.216 0.000 2.077 182 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 182 E C 1.960 178.553 176.600 -0.012 0.000 0.989 182 E CA 1.669 58.092 56.400 0.038 0.000 0.800 182 E CB -0.693 29.158 29.700 0.252 0.000 0.746 182 E HN 0.331 nan 8.360 nan 0.000 0.452 183 I N 0.775 121.348 120.570 0.004 0.000 2.353 183 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 183 I C 1.833 177.873 176.117 -0.128 0.000 1.119 183 I CA 1.340 62.612 61.300 -0.048 0.000 1.417 183 I CB -0.081 37.869 38.000 -0.083 0.000 1.078 183 I HN 0.081 nan 8.210 nan 0.000 0.421 184 Q N -0.221 119.468 119.800 -0.185 0.000 2.030 184 Q HA -0.273 4.066 4.340 -0.000 0.000 0.204 184 Q C 2.176 178.015 176.000 -0.268 0.000 0.986 184 Q CA 1.742 57.409 55.803 -0.227 0.000 0.843 184 Q CB -0.295 28.302 28.738 -0.234 0.000 0.904 184 Q HN 0.494 nan 8.270 nan 0.000 0.420 185 Q N -0.277 119.264 119.800 -0.432 0.000 2.133 185 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 185 Q C 1.855 177.664 176.000 -0.319 0.000 0.991 185 Q CA 1.712 57.238 55.803 -0.463 0.000 0.867 185 Q CB -0.550 27.770 28.738 -0.697 0.000 0.911 185 Q HN 0.551 nan 8.270 nan 0.000 0.417 186 Y N 0.161 120.329 120.300 -0.220 0.000 2.263 186 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 186 Y C 2.401 178.213 175.900 -0.147 0.000 1.130 186 Y CA 0.985 59.012 58.100 -0.122 0.000 1.179 186 Y CB -0.450 37.983 38.460 -0.046 0.000 0.998 186 Y HN 0.138 nan 8.280 nan 0.000 0.532 187 A N -0.087 122.691 122.820 -0.071 0.000 1.969 187 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 187 A C 2.157 179.717 177.584 -0.040 0.000 1.169 187 A CA 1.252 53.242 52.037 -0.078 0.000 0.635 187 A CB -0.958 17.881 19.000 -0.269 0.000 0.810 187 A HN 0.480 nan 8.150 nan 0.000 0.445 188 L N -0.978 120.198 121.223 -0.078 0.000 2.056 188 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 188 L C 3.086 179.926 176.870 -0.050 0.000 1.078 188 L CA 1.044 55.847 54.840 -0.062 0.000 0.749 188 L CB -0.578 41.426 42.059 -0.093 0.000 0.901 188 L HN 0.435 nan 8.230 nan 0.000 0.433 189 A N 0.159 122.941 122.820 -0.062 0.000 1.930 189 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 189 A C 2.154 179.734 177.584 -0.008 0.000 1.175 189 A CA 1.216 53.229 52.037 -0.039 0.000 0.627 189 A CB -0.435 18.534 19.000 -0.052 0.000 0.815 189 A HN 0.262 nan 8.150 nan 0.000 0.443 190 I N -0.059 120.501 120.570 -0.017 0.000 2.315 190 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 190 I C 2.838 178.964 176.117 0.015 0.000 1.117 190 I CA 1.386 62.645 61.300 -0.069 0.000 1.404 190 I CB -1.475 36.474 38.000 -0.085 0.000 1.071 190 I HN 0.370 nan 8.210 nan 0.000 0.419 191 A N 0.319 123.164 122.820 0.043 0.000 1.929 191 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 191 A C 2.424 179.919 177.584 -0.148 0.000 1.176 191 A CA 0.965 53.046 52.037 0.073 0.000 0.628 191 A CB -0.424 18.657 19.000 0.135 0.000 0.816 191 A HN 0.170 nan 8.150 nan 0.000 0.444 192 R N 0.194 120.622 120.500 -0.120 0.000 2.096 192 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 192 R C 1.807 178.033 176.300 -0.122 0.000 1.127 192 R CA 1.484 57.484 56.100 -0.167 0.000 0.968 192 R CB -0.694 29.553 30.300 -0.088 0.000 0.861 192 R HN 0.641 nan 8.270 nan 0.000 0.440 193 I N -0.194 120.377 120.570 0.001 0.000 2.286 193 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 193 I C 2.168 178.350 176.117 0.109 0.000 1.104 193 I CA 0.773 62.129 61.300 0.094 0.000 1.397 193 I CB -0.406 37.752 38.000 0.263 0.000 1.072 193 I HN 0.022 nan 8.210 nan 0.000 0.417 194 F N 2.269 122.128 119.950 -0.152 0.000 2.126 194 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 194 F C 2.461 178.176 175.800 -0.143 0.000 1.096 194 F CA 1.747 59.630 58.000 -0.195 0.000 1.255 194 F CB -0.489 38.388 39.000 -0.204 0.000 0.997 194 F HN -0.100 nan 8.300 nan 0.000 0.479 195 K N 0.097 120.172 120.400 -0.541 0.000 2.026 195 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 195 K C 2.131 178.548 176.600 -0.305 0.000 1.048 195 K CA 1.607 57.436 56.287 -0.763 0.000 0.929 195 K CB -0.281 31.548 32.500 -1.118 0.000 0.713 195 K HN 0.116 nan 8.250 nan 0.000 0.439 196 E N 0.873 120.960 120.200 -0.188 0.000 2.065 196 E HA -0.206 4.143 4.350 -0.000 0.000 0.201 196 E C 1.902 178.475 176.600 -0.046 0.000 1.016 196 E CA 1.383 57.731 56.400 -0.086 0.000 0.818 196 E CB 0.033 29.710 29.700 -0.037 0.000 0.749 196 E HN 0.246 nan 8.360 nan 0.000 0.453 197 K N -0.759 119.660 120.400 0.033 0.000 2.243 197 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 197 K C 0.951 177.561 176.600 0.016 0.000 1.051 197 K CA 0.281 56.605 56.287 0.062 0.000 0.970 197 K CB 0.107 32.736 32.500 0.216 0.000 0.755 197 K HN 0.075 nan 8.250 nan 0.000 0.465 198 C N 2.176 121.467 119.300 -0.015 0.000 3.188 198 C HA 0.284 4.744 4.460 -0.000 0.000 0.230 198 C C -1.711 173.210 174.990 -0.116 0.000 1.239 198 C CA -1.374 57.603 59.018 -0.067 0.000 1.494 198 C CB 0.879 28.631 27.740 0.019 0.000 1.798 198 C HN 0.164 nan 8.230 nan 0.000 0.458 199 P HA -0.122 nan 4.420 nan 0.000 0.212 199 P C 1.470 178.897 177.300 0.211 0.000 1.178 199 P CA 1.697 64.810 63.100 0.021 0.000 0.915 199 P CB 0.043 31.716 31.700 -0.045 0.000 0.788 200 W N -0.270 121.065 121.300 0.058 0.000 2.333 200 W HA -0.106 4.554 4.660 -0.000 0.000 0.316 200 W C 2.470 179.037 176.519 0.079 0.000 1.215 200 W CA 1.532 58.926 57.345 0.081 0.000 1.278 200 W CB -2.537 26.985 29.460 0.105 0.000 1.154 200 W HN -0.018 nan 8.180 nan 0.000 0.486 201 T N 0.707 115.443 114.554 0.303 0.000 2.684 201 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 201 T C 1.614 176.315 174.700 0.001 0.000 1.036 201 T CA 1.728 63.920 62.100 0.154 0.000 1.148 201 T CB -0.915 68.036 68.868 0.138 0.000 0.863 201 T HN 0.011 nan 8.240 nan 0.000 0.436 202 F N 1.700 121.491 119.950 -0.264 0.000 2.126 202 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 202 F C 2.449 178.242 175.800 -0.012 0.000 1.096 202 F CA 1.516 59.348 58.000 -0.280 0.000 1.255 202 F CB -0.232 38.507 39.000 -0.436 0.000 0.997 202 F HN 0.170 nan 8.300 nan 0.000 0.479 203 E N -0.078 120.136 120.200 0.023 0.000 2.047 203 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 203 E C 2.333 178.866 176.600 -0.112 0.000 0.987 203 E CA 0.953 57.327 56.400 -0.043 0.000 0.799 203 E CB -0.339 29.414 29.700 0.089 0.000 0.752 203 E HN 0.433 nan 8.360 nan 0.000 0.449 204 A N 0.667 123.497 122.820 0.016 0.000 1.940 204 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 204 A C 1.959 179.548 177.584 0.009 0.000 1.176 204 A CA 1.356 53.435 52.037 0.070 0.000 0.631 204 A CB -0.822 18.300 19.000 0.204 0.000 0.814 204 A HN 0.496 nan 8.150 nan 0.000 0.446 205 F N 0.511 120.339 119.950 -0.204 0.000 2.113 205 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 205 F C 1.844 177.498 175.800 -0.242 0.000 1.103 205 F CA 1.500 59.373 58.000 -0.212 0.000 1.248 205 F CB -0.364 38.496 39.000 -0.234 0.000 0.999 205 F HN 0.132 nan 8.300 nan 0.000 0.475 206 L N -0.137 120.744 121.223 -0.570 0.000 2.201 206 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 206 L C 2.325 178.945 176.870 -0.417 0.000 1.105 206 L CA 1.266 55.758 54.840 -0.580 0.000 0.775 206 L CB -0.542 41.197 42.059 -0.533 0.000 0.913 206 L HN 0.134 nan 8.230 nan 0.000 0.440 207 K N -0.917 119.193 120.400 -0.482 0.000 2.211 207 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 207 K C 0.671 176.766 176.600 -0.842 0.000 1.052 207 K CA 0.959 56.818 56.287 -0.713 0.000 0.973 207 K CB 0.299 32.191 32.500 -1.013 0.000 0.766 207 K HN 0.271 nan 8.250 nan 0.000 0.466 208 Y N -1.677 118.556 120.300 -0.113 0.000 2.707 208 Y HA 0.356 4.906 4.550 -0.000 0.000 0.249 208 Y C 0.713 176.558 175.900 -0.092 0.000 1.166 208 Y CA -0.418 57.623 58.100 -0.097 0.000 1.184 208 Y CB 1.394 39.800 38.460 -0.089 0.000 1.240 208 Y HN 0.015 nan 8.280 nan 0.000 0.547 209 A N -1.659 121.116 122.820 -0.075 0.000 2.011 209 A HA 0.030 4.350 4.320 -0.000 0.000 0.170 209 A C -0.487 176.962 177.584 -0.225 0.000 1.938 209 A CA -0.342 51.664 52.037 -0.052 0.000 1.498 209 A CB -0.523 18.565 19.000 0.145 0.000 1.619 209 A HN 0.147 nan 8.150 nan 0.000 0.343 210 Y N 3.108 122.913 120.300 -0.824 0.000 2.805 210 Y HA 0.166 4.716 4.550 -0.000 0.000 0.331 210 Y C 0.969 176.640 175.900 -0.382 0.000 1.241 210 Y CA 1.087 58.616 58.100 -0.953 0.000 1.546 210 Y CB 0.507 38.271 38.460 -1.159 0.000 1.248 210 Y HN 0.267 nan 8.280 nan 0.000 0.559 211 K N 4.335 124.315 120.400 -0.700 0.000 2.354 211 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 211 K C 1.344 177.476 176.600 -0.780 0.000 1.045 211 K CA 0.371 56.316 56.287 -0.571 0.000 1.026 211 K CB 0.307 32.662 32.500 -0.240 0.000 0.866 211 K HN 0.863 nan 8.250 nan 0.000 0.530 212 G N 2.220 110.191 108.800 -1.382 0.000 2.418 212 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.276 212 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.276 212 G C 0.164 174.706 174.900 -0.596 0.000 1.442 212 G CA 0.555 45.173 45.100 -0.803 0.000 1.066 212 G HN 0.359 nan 8.290 nan 0.000 0.553 213 D N -2.803 117.517 120.400 -0.133 0.000 2.583 213 D HA -0.021 4.619 4.640 -0.000 0.000 0.282 213 D C 1.030 177.370 176.300 0.067 0.000 1.485 213 D CA -0.036 53.943 54.000 -0.035 0.000 0.834 213 D CB -0.810 39.923 40.800 -0.111 0.000 1.258 213 D HN 0.520 nan 8.370 nan 0.000 0.470 214 I N -2.503 118.162 120.570 0.158 0.000 4.154 214 I HA 0.389 4.559 4.170 -0.000 0.000 0.334 214 I C -0.198 175.968 176.117 0.082 0.000 1.371 214 I CA -0.438 60.916 61.300 0.090 0.000 1.110 214 I CB 0.322 38.351 38.000 0.048 0.000 1.085 214 I HN -0.185 nan 8.210 nan 0.000 0.398 215 L N 0.000 121.290 121.223 0.112 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 215 L CB 0.000 41.803 42.059 -0.426 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502