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 2bvr_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.012 38.000 0.019 0.000 1.214 17 V N 5.723 125.671 119.914 0.057 0.000 2.427 17 V HA 0.461 4.571 4.120 -0.017 0.000 0.286 17 V C 0.765 176.892 176.094 0.055 0.000 1.034 17 V CA -0.309 62.022 62.300 0.052 0.000 0.893 17 V CB 1.351 33.205 31.823 0.052 0.000 0.982 17 V HN 0.860 nan 8.190 nan 0.000 0.452 18 E N 1.567 121.793 120.200 0.043 0.000 2.637 18 E HA -0.179 4.160 4.350 -0.017 0.000 0.265 18 E C 0.527 177.154 176.600 0.046 0.000 1.073 18 E CA 1.031 57.456 56.400 0.042 0.000 0.778 18 E CB -1.230 28.500 29.700 0.050 0.000 1.362 18 E HN 1.003 nan 8.360 nan 0.000 0.413 19 G N -0.203 108.619 108.800 0.036 0.000 2.736 19 G HA2 0.720 4.669 3.960 -0.017 0.000 0.229 19 G HA3 0.720 4.669 3.960 -0.017 0.000 0.229 19 G C -0.060 174.849 174.900 0.015 0.000 1.380 19 G CA 0.368 45.485 45.100 0.029 0.000 1.040 19 G HN 0.383 nan 8.290 nan 0.000 0.568 20 S N -1.338 114.364 115.700 0.002 0.000 2.638 20 S HA 0.492 4.951 4.470 -0.017 0.000 0.274 20 S C -1.704 172.888 174.600 -0.013 0.000 1.157 20 S CA -0.847 57.353 58.200 -0.000 0.000 0.826 20 S CB 1.925 65.128 63.200 0.006 0.000 1.139 20 S HN 0.342 nan 8.310 nan 0.000 0.474 21 D N 1.661 122.060 120.400 -0.003 0.000 2.455 21 D HA 0.516 5.146 4.640 -0.017 0.000 0.241 21 D C 0.546 176.856 176.300 0.017 0.000 1.138 21 D CA 0.472 54.474 54.000 0.003 0.000 0.877 21 D CB 0.885 41.707 40.800 0.036 0.000 1.187 21 D HN 0.859 nan 8.370 nan 0.000 0.451 22 A N 2.865 125.697 122.820 0.019 0.000 2.332 22 A HA 0.236 4.545 4.320 -0.017 0.000 0.258 22 A C 0.493 178.130 177.584 0.088 0.000 1.087 22 A CA -0.387 51.659 52.037 0.015 0.000 0.802 22 A CB 0.349 19.324 19.000 -0.041 0.000 1.042 22 A HN 0.554 nan 8.150 nan 0.000 0.489 23 E N 0.397 120.589 120.200 -0.013 0.000 2.349 23 E HA 0.278 4.617 4.350 -0.017 0.000 0.262 23 E C -0.327 176.193 176.600 -0.134 0.000 1.088 23 E CA -0.713 55.653 56.400 -0.057 0.000 0.899 23 E CB 0.645 30.306 29.700 -0.065 0.000 1.044 23 E HN 0.459 nan 8.360 nan 0.000 0.420 24 I N 1.885 122.326 120.570 -0.215 0.000 2.683 24 I HA -0.029 4.131 4.170 -0.017 0.000 0.286 24 I C 1.492 177.542 176.117 -0.113 0.000 1.175 24 I CA 1.046 62.202 61.300 -0.240 0.000 1.429 24 I CB -0.455 37.435 38.000 -0.182 0.000 1.371 24 I HN 0.923 nan 8.210 nan 0.000 0.569 25 G N 5.510 114.270 108.800 -0.067 0.000 2.155 25 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.257 25 G HA3 -0.357 3.593 3.960 -0.017 0.000 0.257 25 G C 1.007 175.743 174.900 -0.274 0.000 0.983 25 G CA 0.678 45.703 45.100 -0.126 0.000 0.676 25 G HN 0.642 nan 8.290 nan 0.000 0.528 26 M N -0.061 119.379 119.600 -0.268 0.000 2.319 26 M HA 0.204 4.674 4.480 -0.017 0.000 0.265 26 M C 1.418 177.354 176.300 -0.607 0.000 1.068 26 M CA 1.949 57.039 55.300 -0.350 0.000 1.118 26 M CB 0.253 32.712 32.600 -0.236 0.000 1.395 26 M HN 0.361 nan 8.290 nan 0.000 0.435 27 S N 0.483 115.791 115.700 -0.652 0.000 2.235 27 S HA 0.334 4.794 4.470 -0.017 0.000 0.152 27 S C -1.970 172.031 174.600 -0.998 0.000 1.649 27 S CA -1.289 56.296 58.200 -1.025 0.000 1.277 27 S CB 0.582 63.438 63.200 -0.572 0.000 1.299 27 S HN 0.227 nan 8.310 nan 0.000 0.388 28 P HA 0.011 nan 4.420 nan 0.000 0.231 28 P C 0.636 177.760 177.300 -0.292 0.000 1.158 28 P CA 0.493 63.279 63.100 -0.523 0.000 0.763 28 P CB -0.315 31.150 31.700 -0.392 0.000 0.805 29 W N -1.003 120.288 121.300 -0.014 0.000 3.290 29 W HA 0.433 5.085 4.660 -0.014 0.000 0.287 29 W C 0.621 177.171 176.519 0.052 0.000 1.288 29 W CA -0.710 56.642 57.345 0.012 0.000 1.725 29 W CB -1.439 28.019 29.460 -0.005 0.000 1.103 29 W HN -0.155 nan 8.180 nan 0.000 0.670 30 Q N 2.031 121.858 119.800 0.045 0.000 2.300 30 Q HA 0.301 4.631 4.340 -0.017 0.000 0.280 30 Q C -0.734 175.414 176.000 0.248 0.000 1.033 30 Q CA 0.341 56.222 55.803 0.129 0.000 0.903 30 Q CB 0.901 29.611 28.738 -0.047 0.000 1.195 30 Q HN 0.110 nan 8.270 nan 0.000 0.386 31 V N 5.388 125.484 119.914 0.303 0.000 2.735 31 V HA 0.434 4.544 4.120 -0.017 0.000 0.310 31 V C -0.509 175.815 176.094 0.382 0.000 1.061 31 V CA -0.861 61.620 62.300 0.303 0.000 0.913 31 V CB 1.949 33.912 31.823 0.234 0.000 1.005 31 V HN 0.918 nan 8.190 nan 0.000 0.428 32 M N 5.216 124.983 119.600 0.278 0.000 2.205 32 M HA 0.562 5.032 4.480 -0.017 0.000 0.344 32 M C -1.534 174.856 176.300 0.150 0.000 1.085 32 M CA -0.552 54.861 55.300 0.188 0.000 1.001 32 M CB 1.015 33.487 32.600 -0.213 0.000 1.626 32 M HN 0.539 nan 8.290 nan 0.000 0.442 33 L N 5.796 127.124 121.223 0.175 0.000 2.260 33 L HA 0.389 4.719 4.340 -0.017 0.000 0.289 33 L C -1.067 175.917 176.870 0.190 0.000 1.057 33 L CA -0.285 54.646 54.840 0.151 0.000 0.811 33 L CB 0.481 42.607 42.059 0.112 0.000 1.184 33 L HN 0.635 nan 8.230 nan 0.000 0.429 34 F N 4.252 124.196 119.950 -0.009 0.000 2.444 34 F HA 0.428 4.944 4.527 -0.018 0.000 0.342 34 F C 0.381 176.168 175.800 -0.022 0.000 1.121 34 F CA -0.774 57.209 58.000 -0.029 0.000 0.997 34 F CB 1.245 40.216 39.000 -0.047 0.000 1.130 34 F HN 0.370 nan 8.300 nan 0.000 0.454 35 R N 4.982 125.182 120.500 -0.500 0.000 2.389 35 R HA 0.172 4.502 4.340 -0.017 0.000 0.295 35 R C 0.944 176.932 176.300 -0.519 0.000 1.075 35 R CA -0.122 55.742 56.100 -0.392 0.000 1.005 35 R CB 0.817 30.926 30.300 -0.318 0.000 0.987 35 R HN 0.797 nan 8.270 nan 0.000 0.452 36 K N 3.159 123.418 120.400 -0.235 0.000 2.442 36 K HA 0.003 4.313 4.320 -0.017 0.000 0.198 36 K C -1.411 175.093 176.600 -0.160 0.000 1.044 36 K CA 0.147 56.347 56.287 -0.145 0.000 0.948 36 K CB -0.607 31.858 32.500 -0.059 0.000 0.762 36 K HN 0.576 nan 8.250 nan 0.000 0.472 37 P HA -0.110 nan 4.420 nan 0.000 0.266 37 P C -0.842 176.326 177.300 -0.220 0.000 1.193 37 P CA 0.534 63.559 63.100 -0.124 0.000 0.770 37 P CB 0.436 32.083 31.700 -0.089 0.000 0.836 38 Q N 1.920 121.586 119.800 -0.224 0.000 2.263 38 Q HA 0.096 4.425 4.340 -0.017 0.000 0.270 38 Q C 0.564 176.312 176.000 -0.420 0.000 1.104 38 Q CA 0.647 56.186 55.803 -0.439 0.000 0.909 38 Q CB 0.065 28.769 28.738 -0.056 0.000 1.214 38 Q HN 0.520 nan 8.270 nan 0.000 0.400 39 E N 1.395 121.152 120.200 -0.738 0.000 2.429 39 E HA 0.312 4.652 4.350 -0.017 0.000 0.280 39 E C -1.556 174.909 176.600 -0.224 0.000 1.068 39 E CA -1.063 55.167 56.400 -0.285 0.000 0.837 39 E CB 0.597 30.206 29.700 -0.151 0.000 1.357 39 E HN 0.290 nan 8.360 nan 0.000 0.455 40 L N 1.945 123.189 121.223 0.035 0.000 2.410 40 L HA 0.231 4.561 4.340 -0.017 0.000 0.273 40 L C -0.260 176.639 176.870 0.048 0.000 1.144 40 L CA 0.216 55.121 54.840 0.107 0.000 0.863 40 L CB 0.397 42.531 42.059 0.125 0.000 1.140 40 L HN 0.808 nan 8.230 nan 0.000 0.463 41 L N 3.712 124.968 121.223 0.056 0.000 2.362 41 L HA 0.256 4.586 4.340 -0.017 0.000 0.204 41 L C 0.304 177.216 176.870 0.070 0.000 1.060 41 L CA 0.191 55.051 54.840 0.034 0.000 0.827 41 L CB 0.331 42.393 42.059 0.004 0.000 1.027 41 L HN 0.670 nan 8.230 nan 0.000 0.474 42 c N -2.238 116.426 118.600 0.108 0.000 3.167 42 c HA 0.523 5.083 4.570 -0.017 0.000 0.348 42 c C 0.137 174.340 174.090 0.188 0.000 1.394 42 c CA -1.027 55.377 56.329 0.124 0.000 1.204 42 c CB 0.784 43.326 42.510 0.053 0.000 1.467 42 c HN 0.406 nan 8.230 nan 0.000 0.446 43 G N -0.037 108.879 108.800 0.194 0.000 2.511 43 G HA2 0.933 4.882 3.960 -0.017 0.000 0.316 43 G HA3 0.933 4.882 3.960 -0.017 0.000 0.316 43 G C -0.646 174.373 174.900 0.197 0.000 1.210 43 G CA 0.413 45.659 45.100 0.243 0.000 0.969 43 G HN 1.786 nan 8.290 nan 0.000 0.492 44 A N -0.867 122.086 122.820 0.222 0.000 2.511 44 A HA 0.851 5.161 4.320 -0.017 0.000 0.293 44 A C -0.453 177.271 177.584 0.234 0.000 1.098 44 A CA 0.166 52.327 52.037 0.206 0.000 0.643 44 A CB 0.956 20.070 19.000 0.190 0.000 1.302 44 A HN 2.139 nan 8.150 nan 0.000 0.446 45 S N -0.771 115.069 115.700 0.234 0.000 2.564 45 S HA 0.698 5.158 4.470 -0.017 0.000 0.274 45 S C -1.323 173.425 174.600 0.247 0.000 1.124 45 S CA -0.572 57.785 58.200 0.262 0.000 0.869 45 S CB 1.441 64.785 63.200 0.241 0.000 1.105 45 S HN 1.818 nan 8.310 nan 0.000 0.472 46 L N 2.920 124.306 121.223 0.272 0.000 2.265 46 L HA 0.564 4.894 4.340 -0.017 0.000 0.288 46 L C 0.498 177.486 176.870 0.196 0.000 1.058 46 L CA -0.410 54.575 54.840 0.241 0.000 0.809 46 L CB 0.554 42.754 42.059 0.235 0.000 1.179 46 L HN 0.860 nan 8.230 nan 0.000 0.429 47 I N 1.183 121.872 120.570 0.199 0.000 4.139 47 I HA 0.425 4.585 4.170 -0.017 0.000 0.335 47 I C 0.275 176.488 176.117 0.161 0.000 1.327 47 I CA 0.226 61.611 61.300 0.141 0.000 1.112 47 I CB 0.066 38.145 38.000 0.132 0.000 1.058 47 I HN 0.597 nan 8.210 nan 0.000 0.396 48 S N 0.309 116.160 115.700 0.251 0.000 2.656 48 S HA 0.162 4.621 4.470 -0.017 0.000 0.265 48 S C -0.244 174.594 174.600 0.397 0.000 1.132 48 S CA -0.029 58.362 58.200 0.319 0.000 0.819 48 S CB 0.837 64.231 63.200 0.324 0.000 1.119 48 S HN 0.259 nan 8.310 nan 0.000 0.476 49 D N 0.142 120.764 120.400 0.370 0.000 2.350 49 D HA 0.016 4.645 4.640 -0.017 0.000 0.216 49 D C 1.206 177.569 176.300 0.104 0.000 0.968 49 D CA 0.774 54.883 54.000 0.182 0.000 0.894 49 D CB -0.144 40.563 40.800 -0.155 0.000 0.909 49 D HN 0.536 nan 8.370 nan 0.000 0.520 50 R N -2.010 118.559 120.500 0.115 0.000 2.541 50 R HA 0.223 4.553 4.340 -0.017 0.000 0.332 50 R C -0.800 175.341 176.300 -0.264 0.000 0.951 50 R CA -0.408 55.639 56.100 -0.088 0.000 1.136 50 R CB 0.537 30.726 30.300 -0.186 0.000 1.449 50 R HN 0.097 nan 8.270 nan 0.000 0.531 51 W N 0.593 121.955 121.300 0.103 0.000 2.656 51 W HA 0.503 5.155 4.660 -0.013 0.000 0.327 51 W C -0.582 176.009 176.519 0.119 0.000 1.041 51 W CA -0.678 56.728 57.345 0.101 0.000 1.229 51 W CB 1.781 31.283 29.460 0.070 0.000 1.397 51 W HN -0.358 nan 8.180 nan 0.000 0.479 52 V N 4.696 124.824 119.914 0.358 0.000 2.604 52 V HA 0.452 4.562 4.120 -0.017 0.000 0.305 52 V C -0.904 175.370 176.094 0.300 0.000 1.043 52 V CA -1.069 61.399 62.300 0.279 0.000 0.888 52 V CB 1.625 33.570 31.823 0.203 0.000 0.995 52 V HN 0.356 nan 8.190 nan 0.000 0.429 53 L N 4.290 125.669 121.223 0.261 0.000 2.317 53 L HA 0.899 5.229 4.340 -0.017 0.000 0.281 53 L C -0.055 176.944 176.870 0.216 0.000 1.024 53 L CA 0.931 55.922 54.840 0.252 0.000 0.810 53 L CB 1.868 44.065 42.059 0.229 0.000 1.240 53 L HN 0.864 nan 8.230 nan 0.000 0.427 54 T N 2.743 117.416 114.554 0.199 0.000 2.645 54 T HA 0.805 5.144 4.350 -0.017 0.000 0.300 54 T C -1.434 173.325 174.700 0.098 0.000 1.210 54 T CA -0.040 62.144 62.100 0.141 0.000 1.034 54 T CB 1.082 70.014 68.868 0.106 0.000 1.537 54 T HN 0.882 nan 8.240 nan 0.000 0.492 55 A N 0.594 123.422 122.820 0.013 0.000 2.310 55 A HA 0.736 5.046 4.320 -0.017 0.000 0.299 55 A C 1.479 178.956 177.584 -0.179 0.000 1.147 55 A CA 0.258 52.266 52.037 -0.047 0.000 0.818 55 A CB 0.376 19.339 19.000 -0.062 0.000 1.096 55 A HN 1.210 nan 8.150 nan 0.000 0.495 56 A N 1.352 124.014 122.820 -0.264 0.000 1.940 56 A HA -0.186 4.124 4.320 -0.017 0.000 0.219 56 A C 1.817 179.151 177.584 -0.417 0.000 1.176 56 A CA 1.882 53.615 52.037 -0.508 0.000 0.631 56 A CB -1.050 17.219 19.000 -1.218 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.446 57 H N -1.546 117.383 119.070 -0.236 0.000 2.518 57 H HA -0.084 4.460 4.556 -0.019 0.000 0.289 57 H C 1.783 177.134 175.328 0.039 0.000 1.051 57 H CA 1.407 57.486 56.048 0.052 0.000 1.280 57 H CB -0.847 29.023 29.762 0.180 0.000 1.380 57 H HN 0.427 nan 8.280 nan 0.000 0.566 58 c N 1.123 119.436 118.600 -0.479 0.000 2.446 58 c HA 0.193 4.752 4.570 -0.017 0.000 0.279 58 c C 1.538 175.566 174.090 -0.103 0.000 1.366 58 c CA -0.088 56.072 56.329 -0.281 0.000 1.763 58 c CB -0.697 41.668 42.510 -0.243 0.000 1.929 58 c HN 0.341 nan 8.230 nan 0.000 0.509 59 L N -0.716 120.454 121.223 -0.089 0.000 2.331 59 L HA 0.450 4.780 4.340 -0.017 0.000 0.268 59 L C 0.348 177.200 176.870 -0.030 0.000 1.015 59 L CA -0.065 54.748 54.840 -0.046 0.000 0.807 59 L CB 1.020 43.057 42.059 -0.036 0.000 1.293 59 L HN -0.101 nan 8.230 nan 0.000 0.451 60 T N -1.367 113.160 114.554 -0.046 0.000 2.936 60 T HA 0.173 4.513 4.350 -0.017 0.000 0.282 60 T C 0.803 175.473 174.700 -0.050 0.000 1.003 60 T CA -0.349 61.721 62.100 -0.051 0.000 1.005 60 T CB 1.292 70.130 68.868 -0.050 0.000 1.097 60 T HN 0.638 nan 8.240 nan 0.000 0.532 61 E N 1.414 121.578 120.200 -0.060 0.000 2.086 61 E HA -0.149 4.191 4.350 -0.017 0.000 0.200 61 E C 1.801 178.377 176.600 -0.041 0.000 1.012 61 E CA 1.719 58.085 56.400 -0.057 0.000 0.812 61 E CB -0.114 29.542 29.700 -0.074 0.000 0.743 61 E HN 0.475 nan 8.360 nan 0.000 0.453 62 N N 0.877 119.553 118.700 -0.041 0.000 2.550 62 N HA -0.087 4.643 4.740 -0.017 0.000 0.186 62 N C 0.345 175.835 175.510 -0.032 0.000 1.110 62 N CA 0.643 53.674 53.050 -0.033 0.000 0.912 62 N CB 0.087 38.554 38.487 -0.033 0.000 0.968 62 N HN 0.224 nan 8.380 nan 0.000 0.448 63 D N 0.353 120.731 120.400 -0.036 0.000 2.289 63 D HA 0.107 4.737 4.640 -0.017 0.000 0.207 63 D C 0.900 177.174 176.300 -0.044 0.000 0.966 63 D CA 0.472 54.446 54.000 -0.044 0.000 0.868 63 D CB 0.792 41.563 40.800 -0.048 0.000 0.943 63 D HN 0.263 nan 8.370 nan 0.000 0.514 64 L N -0.626 120.583 121.223 -0.024 0.000 2.230 64 L HA 0.601 4.930 4.340 -0.017 0.000 0.255 64 L C -0.552 176.339 176.870 0.035 0.000 1.039 64 L CA -1.036 53.802 54.840 -0.003 0.000 0.846 64 L CB 1.828 43.889 42.059 0.004 0.000 1.419 64 L HN -0.313 nan 8.230 nan 0.000 0.435 65 L N 0.751 122.027 121.223 0.088 0.000 2.415 65 L HA 0.681 5.011 4.340 -0.017 0.000 0.256 65 L C -0.956 175.988 176.870 0.122 0.000 1.010 65 L CA -1.076 53.828 54.840 0.107 0.000 0.826 65 L CB 2.659 44.810 42.059 0.153 0.000 1.405 65 L HN 0.399 nan 8.230 nan 0.000 0.410 66 V N -0.641 119.327 119.914 0.089 0.000 2.459 66 V HA 0.640 4.749 4.120 -0.017 0.000 0.295 66 V C -0.514 175.620 176.094 0.065 0.000 1.029 66 V CA -0.707 61.648 62.300 0.091 0.000 0.874 66 V CB 1.437 33.314 31.823 0.090 0.000 0.985 66 V HN 0.722 nan 8.190 nan 0.000 0.438 67 R N 4.958 125.483 120.500 0.043 0.000 2.343 67 R HA 0.758 5.088 4.340 -0.017 0.000 0.320 67 R C -1.032 175.292 176.300 0.039 0.000 0.956 67 R CA -0.486 55.606 56.100 -0.013 0.000 0.836 67 R CB 1.959 32.169 30.300 -0.151 0.000 1.151 67 R HN 0.767 nan 8.270 nan 0.000 0.450 68 I N 0.524 121.132 120.570 0.063 0.000 2.603 68 I HA 0.428 4.587 4.170 -0.017 0.000 0.300 68 I C 1.006 177.182 176.117 0.097 0.000 1.017 68 I CA -0.629 60.738 61.300 0.113 0.000 1.098 68 I CB 2.097 40.178 38.000 0.135 0.000 1.279 68 I HN 0.881 nan 8.210 nan 0.000 0.437 69 G N 3.223 112.100 108.800 0.129 0.000 2.136 69 G HA2 -0.219 3.731 3.960 -0.017 0.000 0.242 69 G HA3 -0.219 3.731 3.960 -0.017 0.000 0.242 69 G C 0.089 175.037 174.900 0.079 0.000 0.989 69 G CA -0.297 44.876 45.100 0.121 0.000 0.682 69 G HN 0.603 nan 8.290 nan 0.000 0.522 70 K N -1.205 119.278 120.400 0.139 0.000 2.126 70 K HA 0.586 4.896 4.320 -0.017 0.000 0.257 70 K C 0.765 177.590 176.600 0.375 0.000 1.007 70 K CA -0.212 56.164 56.287 0.148 0.000 0.928 70 K CB 1.123 33.614 32.500 -0.015 0.000 1.013 70 K HN 0.336 nan 8.250 nan 0.000 0.473 71 H N -0.403 118.775 119.070 0.181 0.000 1.920 71 H HA 0.112 4.658 4.556 -0.017 0.000 0.186 71 H C 0.078 175.594 175.328 0.313 0.000 0.924 71 H CA 0.236 56.412 56.048 0.213 0.000 1.039 71 H CB 0.220 30.000 29.762 0.032 0.000 1.126 71 H HN 0.468 nan 8.280 nan 0.000 0.379 72 S N 0.889 116.633 115.700 0.073 0.000 2.549 72 S HA 0.069 4.529 4.470 -0.017 0.000 0.283 72 S C 1.484 176.017 174.600 -0.111 0.000 1.320 72 S CA -0.086 58.098 58.200 -0.027 0.000 1.058 72 S CB 0.747 63.924 63.200 -0.039 0.000 0.882 72 S HN 0.549 nan 8.310 nan 0.000 0.498 73 R N 2.011 122.443 120.500 -0.112 0.000 2.057 73 R HA -0.067 4.263 4.340 -0.017 0.000 0.229 73 R C 2.113 178.219 176.300 -0.323 0.000 1.136 73 R CA 2.121 57.995 56.100 -0.377 0.000 0.952 73 R CB -0.839 29.427 30.300 -0.056 0.000 0.848 73 R HN 0.853 nan 8.270 nan 0.000 0.430 74 T N -2.388 112.074 114.554 -0.153 0.000 3.051 74 T HA 0.253 4.593 4.350 -0.017 0.000 0.255 74 T C 1.066 175.707 174.700 -0.099 0.000 1.085 74 T CA 0.259 62.295 62.100 -0.106 0.000 1.109 74 T CB -0.195 68.652 68.868 -0.035 0.000 0.921 74 T HN 0.293 nan 8.240 nan 0.000 0.488 75 R N 0.350 120.792 120.500 -0.096 0.000 2.539 75 R HA 0.596 4.926 4.340 -0.017 0.000 0.275 75 R C -0.070 176.185 176.300 -0.075 0.000 1.077 75 R CA -0.616 55.447 56.100 -0.062 0.000 1.097 75 R CB -0.478 29.790 30.300 -0.054 0.000 1.018 75 R HN 0.545 nan 8.270 nan 0.000 0.483 76 Y N 0.930 121.151 120.300 -0.132 0.000 2.576 76 Y HA 0.649 5.189 4.550 -0.018 0.000 0.406 76 Y C 0.539 176.371 175.900 -0.113 0.000 1.381 76 Y CA -0.769 57.243 58.100 -0.145 0.000 1.763 76 Y CB 0.901 39.290 38.460 -0.118 0.000 1.736 76 Y HN 0.839 nan 8.280 nan 0.000 0.634 77 R N 1.201 121.275 120.500 -0.710 0.000 2.633 77 R HA 0.204 4.533 4.340 -0.017 0.000 0.256 77 R C -1.055 175.096 176.300 -0.249 0.000 1.131 77 R CA -0.135 55.688 56.100 -0.462 0.000 0.994 77 R CB 0.427 30.644 30.300 -0.137 0.000 1.261 77 R HN 0.833 nan 8.270 nan 0.000 0.446 78 N N 1.925 120.529 118.700 -0.159 0.000 2.936 78 N HA -0.206 4.524 4.740 -0.017 0.000 0.236 78 N C 0.052 175.504 175.510 -0.096 0.000 0.930 78 N CA 2.088 55.089 53.050 -0.082 0.000 0.966 78 N CB -1.076 37.378 38.487 -0.055 0.000 1.090 78 N HN 0.647 nan 8.380 nan 0.000 0.592 79 I N -0.386 120.073 120.570 -0.185 0.000 3.669 79 I HA 0.041 4.201 4.170 -0.017 0.000 0.255 79 I C 0.906 176.942 176.117 -0.135 0.000 1.144 79 I CA -0.214 60.958 61.300 -0.213 0.000 1.447 79 I CB 0.064 37.808 38.000 -0.426 0.000 1.622 79 I HN 0.117 nan 8.210 nan 0.000 0.435 80 E N 3.166 123.247 120.200 -0.199 0.000 2.374 80 E HA 0.274 4.614 4.350 -0.017 0.000 0.260 80 E C -0.811 175.761 176.600 -0.047 0.000 1.101 80 E CA -0.439 55.893 56.400 -0.113 0.000 0.907 80 E CB 0.854 30.453 29.700 -0.168 0.000 1.014 80 E HN -0.052 nan 8.360 nan 0.000 0.427 81 K N 2.315 122.726 120.400 0.017 0.000 2.397 81 K HA 0.450 4.760 4.320 -0.017 0.000 0.253 81 K C -0.724 175.908 176.600 0.053 0.000 0.932 81 K CA -0.620 55.698 56.287 0.051 0.000 0.795 81 K CB 1.766 34.307 32.500 0.069 0.000 1.159 81 K HN 0.568 nan 8.250 nan 0.000 0.424 82 I N 1.684 122.291 120.570 0.062 0.000 2.354 82 I HA 0.262 4.422 4.170 -0.017 0.000 0.292 82 I C -0.048 176.093 176.117 0.041 0.000 0.989 82 I CA -0.424 60.904 61.300 0.048 0.000 1.188 82 I CB 1.702 39.730 38.000 0.047 0.000 1.342 82 I HN 0.339 nan 8.210 nan 0.000 0.457 83 S N 6.670 122.395 115.700 0.040 0.000 2.536 83 S HA 0.647 5.106 4.470 -0.017 0.000 0.298 83 S C -0.346 174.267 174.600 0.022 0.000 1.083 83 S CA -0.839 57.378 58.200 0.028 0.000 0.995 83 S CB 2.043 65.260 63.200 0.029 0.000 1.058 83 S HN 0.450 nan 8.310 nan 0.000 0.488 84 M N 2.170 121.773 119.600 0.005 0.000 2.444 84 M HA 0.462 4.931 4.480 -0.017 0.000 0.319 84 M C -0.896 175.392 176.300 -0.020 0.000 1.183 84 M CA -0.500 54.798 55.300 -0.003 0.000 1.032 84 M CB 0.593 33.187 32.600 -0.011 0.000 1.569 84 M HN 0.369 nan 8.290 nan 0.000 0.468 85 L N 1.204 122.412 121.223 -0.025 0.000 2.312 85 L HA 0.249 4.578 4.340 -0.017 0.000 0.281 85 L C 1.143 177.971 176.870 -0.070 0.000 1.070 85 L CA -0.089 54.722 54.840 -0.048 0.000 0.805 85 L CB 1.146 43.183 42.059 -0.036 0.000 1.174 85 L HN 0.846 nan 8.230 nan 0.000 0.434 86 E N 2.157 122.298 120.200 -0.099 0.000 2.102 86 E HA -0.009 4.330 4.350 -0.017 0.000 0.190 86 E C 0.027 176.549 176.600 -0.131 0.000 0.971 86 E CA 0.613 56.952 56.400 -0.103 0.000 0.821 86 E CB 0.671 30.303 29.700 -0.113 0.000 0.777 86 E HN 0.443 nan 8.360 nan 0.000 0.460 87 K N -0.010 120.290 120.400 -0.166 0.000 2.562 87 K HA 0.397 4.707 4.320 -0.017 0.000 0.267 87 K C -1.872 174.536 176.600 -0.321 0.000 0.938 87 K CA -0.383 55.727 56.287 -0.295 0.000 0.840 87 K CB 1.408 33.656 32.500 -0.420 0.000 1.390 87 K HN 0.014 nan 8.250 nan 0.000 0.428 88 I N 3.833 124.163 120.570 -0.399 0.000 2.412 88 I HA 0.416 4.575 4.170 -0.017 0.000 0.296 88 I C -0.969 174.910 176.117 -0.396 0.000 0.987 88 I CA -0.933 60.238 61.300 -0.216 0.000 1.180 88 I CB 1.221 39.165 38.000 -0.094 0.000 1.340 88 I HN 0.532 nan 8.210 nan 0.000 0.455 89 Y N 6.134 126.539 120.300 0.176 0.000 2.332 89 Y HA 0.535 5.074 4.550 -0.018 0.000 0.326 89 Y C -0.185 175.962 175.900 0.412 0.000 0.978 89 Y CA -0.573 57.688 58.100 0.268 0.000 1.205 89 Y CB 1.255 39.886 38.460 0.284 0.000 1.131 89 Y HN 0.293 nan 8.280 nan 0.000 0.462 90 I N 3.178 123.994 120.570 0.411 0.000 2.437 90 I HA 0.187 4.347 4.170 -0.017 0.000 0.298 90 I C 0.323 176.549 176.117 0.181 0.000 0.984 90 I CA -1.008 60.444 61.300 0.254 0.000 1.214 90 I CB 0.959 39.051 38.000 0.153 0.000 1.365 90 I HN 0.606 nan 8.210 nan 0.000 0.469 91 H N 8.377 127.233 119.070 -0.358 0.000 3.125 91 H HA 0.019 4.565 4.556 -0.017 0.000 0.310 91 H C -1.604 173.627 175.328 -0.161 0.000 0.980 91 H CA -1.006 54.589 56.048 -0.754 0.000 1.422 91 H CB 1.246 30.467 29.762 -0.901 0.000 1.432 91 H HN 0.372 nan 8.280 nan 0.000 0.577 92 P HA -0.112 nan 4.420 nan 0.000 0.221 92 P C 0.472 177.898 177.300 0.211 0.000 1.145 92 P CA 1.205 64.383 63.100 0.130 0.000 0.795 92 P CB 0.293 32.044 31.700 0.085 0.000 0.775 93 R N -1.500 119.236 120.500 0.394 0.000 2.546 93 R HA 0.127 4.456 4.340 -0.017 0.000 0.320 93 R C 0.222 176.559 176.300 0.061 0.000 1.021 93 R CA -0.708 55.498 56.100 0.176 0.000 1.088 93 R CB -0.330 30.049 30.300 0.131 0.000 1.278 93 R HN 0.145 nan 8.270 nan 0.000 0.557 94 Y N 2.188 122.495 120.300 0.012 0.000 2.650 94 Y HA -0.022 4.514 4.550 -0.024 0.000 0.331 94 Y C 0.043 175.928 175.900 -0.025 0.000 1.165 94 Y CA -0.646 57.437 58.100 -0.028 0.000 1.473 94 Y CB 0.150 38.655 38.460 0.075 0.000 1.224 94 Y HN -0.098 nan 8.280 nan 0.000 0.533 95 N N 8.668 127.155 118.700 -0.354 0.000 2.918 95 N HA 0.021 4.750 4.740 -0.017 0.000 0.247 95 N C -0.368 174.726 175.510 -0.694 0.000 1.117 95 N CA -0.515 52.211 53.050 -0.540 0.000 1.005 95 N CB -0.213 38.079 38.487 -0.325 0.000 1.297 95 N HN 0.832 nan 8.380 nan 0.000 0.513 96 W N 3.493 124.241 121.300 -0.919 0.000 2.423 96 W HA 0.196 4.849 4.660 -0.012 0.000 0.447 96 W C 0.828 177.148 176.519 -0.332 0.000 0.711 96 W CA -0.684 56.260 57.345 -0.668 0.000 2.283 96 W CB -0.802 28.303 29.460 -0.591 0.000 0.914 96 W HN 0.489 nan 8.180 nan 0.000 0.641 97 E N 3.283 123.281 120.200 -0.338 0.000 2.144 97 E HA -0.367 3.973 4.350 -0.017 0.000 0.243 97 E C 1.336 177.752 176.600 -0.308 0.000 1.043 97 E CA 3.097 59.332 56.400 -0.276 0.000 0.952 97 E CB -0.282 29.263 29.700 -0.258 0.000 0.849 97 E HN 0.391 nan 8.360 nan 0.000 0.522 98 N N -0.072 118.432 118.700 -0.327 0.000 2.234 98 N HA 0.041 4.771 4.740 -0.017 0.000 0.227 98 N C 0.078 175.344 175.510 -0.407 0.000 1.151 98 N CA 0.039 52.825 53.050 -0.441 0.000 0.865 98 N CB 0.683 38.952 38.487 -0.363 0.000 1.066 98 N HN 0.339 nan 8.380 nan 0.000 0.515 99 L N 0.156 121.234 121.223 -0.242 0.000 4.040 99 L HA -0.215 4.114 4.340 -0.017 0.000 0.410 99 L C -0.504 176.424 176.870 0.096 0.000 1.187 99 L CA 0.301 55.140 54.840 -0.002 0.000 0.956 99 L CB -2.206 39.851 42.059 -0.003 0.000 2.022 99 L HN 0.367 nan 8.230 nan 0.000 0.897 100 D N 1.178 121.572 120.400 -0.012 0.000 2.455 100 D HA 0.236 4.866 4.640 -0.017 0.000 0.241 100 D C 0.881 177.201 176.300 0.032 0.000 1.138 100 D CA 0.459 54.464 54.000 0.009 0.000 0.877 100 D CB 0.367 41.128 40.800 -0.064 0.000 1.187 100 D HN 0.270 nan 8.370 nan 0.000 0.451 101 R N 1.614 122.106 120.500 -0.014 0.000 3.332 101 R HA -0.208 4.122 4.340 -0.017 0.000 0.263 101 R C -0.768 175.523 176.300 -0.016 0.000 1.053 101 R CA 0.471 56.477 56.100 -0.156 0.000 0.705 101 R CB -1.743 28.246 30.300 -0.519 0.000 1.166 101 R HN 0.442 nan 8.270 nan 0.000 0.427 102 D N 1.436 121.898 120.400 0.104 0.000 2.498 102 D HA 0.334 4.963 4.640 -0.017 0.000 0.229 102 D C -0.186 176.114 176.300 0.000 0.000 1.188 102 D CA 0.177 54.227 54.000 0.084 0.000 1.028 102 D CB 0.122 41.071 40.800 0.248 0.000 1.087 102 D HN 0.395 nan 8.370 nan 0.000 0.510 103 I N 1.113 121.620 120.570 -0.105 0.000 2.752 103 I HA 0.662 4.822 4.170 -0.017 0.000 0.295 103 I C -1.806 174.304 176.117 -0.012 0.000 1.219 103 I CA -0.599 60.700 61.300 -0.001 0.000 1.030 103 I CB 1.744 39.793 38.000 0.081 0.000 1.259 103 I HN 0.282 nan 8.210 nan 0.000 0.423 104 A N 7.060 129.988 122.820 0.180 0.000 2.572 104 A HA 0.833 5.142 4.320 -0.017 0.000 0.295 104 A C -2.116 175.732 177.584 0.440 0.000 1.072 104 A CA -0.519 51.711 52.037 0.321 0.000 0.691 104 A CB 1.769 20.853 19.000 0.140 0.000 1.291 104 A HN 0.624 nan 8.150 nan 0.000 0.404 105 L N 1.077 122.635 121.223 0.557 0.000 2.354 105 L HA 0.723 5.052 4.340 -0.017 0.000 0.269 105 L C -0.533 176.649 176.870 0.521 0.000 1.005 105 L CA -0.391 54.760 54.840 0.517 0.000 0.819 105 L CB 2.148 44.484 42.059 0.461 0.000 1.311 105 L HN 0.764 nan 8.230 nan 0.000 0.423 106 M N 3.061 122.922 119.600 0.435 0.000 2.204 106 M HA 0.388 4.858 4.480 -0.017 0.000 0.293 106 M C -0.870 175.464 176.300 0.055 0.000 0.994 106 M CA -0.482 54.959 55.300 0.236 0.000 0.925 106 M CB 2.393 35.076 32.600 0.139 0.000 1.577 106 M HN 0.350 nan 8.290 nan 0.000 0.439 107 K N 4.067 124.350 120.400 -0.196 0.000 2.183 107 K HA 0.606 4.916 4.320 -0.017 0.000 0.274 107 K C -1.159 175.233 176.600 -0.347 0.000 1.009 107 K CA -0.469 55.401 56.287 -0.695 0.000 0.888 107 K CB 0.984 32.943 32.500 -0.901 0.000 1.078 107 K HN 0.717 nan 8.250 nan 0.000 0.459 108 L N 4.644 125.676 121.223 -0.319 0.000 2.395 108 L HA 0.177 4.507 4.340 -0.017 0.000 0.269 108 L C 1.447 178.227 176.870 -0.151 0.000 1.133 108 L CA -0.352 54.391 54.840 -0.162 0.000 0.812 108 L CB 0.828 42.828 42.059 -0.098 0.000 1.125 108 L HN 0.722 nan 8.230 nan 0.000 0.452 109 K N 1.045 121.390 120.400 -0.093 0.000 2.097 109 K HA -0.042 4.267 4.320 -0.017 0.000 0.206 109 K C 0.024 176.585 176.600 -0.064 0.000 1.049 109 K CA 1.365 57.608 56.287 -0.073 0.000 0.933 109 K CB 0.087 32.559 32.500 -0.048 0.000 0.717 109 K HN 0.489 nan 8.250 nan 0.000 0.442 110 K N 0.350 120.716 120.400 -0.056 0.000 2.477 110 K HA 0.291 4.600 4.320 -0.017 0.000 0.255 110 K C -2.776 173.794 176.600 -0.049 0.000 0.952 110 K CA -2.158 54.101 56.287 -0.047 0.000 0.826 110 K CB 2.137 34.619 32.500 -0.030 0.000 1.331 110 K HN -0.155 nan 8.250 nan 0.000 0.437 111 P HA 0.006 nan 4.420 nan 0.000 0.271 111 P C -0.513 176.754 177.300 -0.055 0.000 1.216 111 P CA -0.340 62.722 63.100 -0.062 0.000 0.776 111 P CB 1.005 32.654 31.700 -0.085 0.000 0.881 112 V N 2.875 122.771 119.914 -0.031 0.000 2.567 112 V HA 0.509 4.618 4.120 -0.017 0.000 0.289 112 V C 0.081 176.136 176.094 -0.065 0.000 1.049 112 V CA -0.629 61.676 62.300 0.010 0.000 0.969 112 V CB 0.954 32.840 31.823 0.106 0.000 0.995 112 V HN 0.770 nan 8.190 nan 0.000 0.471 113 A N 6.583 129.390 122.820 -0.021 0.000 2.362 113 A HA 0.626 4.935 4.320 -0.017 0.000 0.276 113 A C -0.397 177.264 177.584 0.129 0.000 1.153 113 A CA -0.344 51.662 52.037 -0.052 0.000 0.813 113 A CB -0.106 18.892 19.000 -0.004 0.000 1.081 113 A HN 0.674 nan 8.150 nan 0.000 0.507 114 F N 1.715 121.696 119.950 0.052 0.000 2.450 114 F HA 0.494 5.011 4.527 -0.017 0.000 0.339 114 F C 1.323 177.164 175.800 0.069 0.000 1.146 114 F CA 0.000 58.044 58.000 0.073 0.000 1.267 114 F CB 0.871 39.920 39.000 0.082 0.000 1.178 114 F HN 0.773 nan 8.300 nan 0.000 0.585 115 S N -0.484 115.375 115.700 0.265 0.000 2.800 115 S HA 0.329 4.789 4.470 -0.017 0.000 0.293 115 S C 0.050 174.615 174.600 -0.059 0.000 1.209 115 S CA -0.754 57.505 58.200 0.097 0.000 0.884 115 S CB 1.211 64.481 63.200 0.115 0.000 1.244 115 S HN 0.345 nan 8.310 nan 0.000 0.540 116 D N 0.015 120.225 120.400 -0.318 0.000 2.264 116 D HA 0.051 4.680 4.640 -0.017 0.000 0.208 116 D C 0.726 176.645 176.300 -0.634 0.000 0.966 116 D CA 1.434 55.093 54.000 -0.568 0.000 0.864 116 D CB -0.275 39.998 40.800 -0.879 0.000 0.933 116 D HN 0.591 nan 8.370 nan 0.000 0.499 117 Y N -0.576 119.705 120.300 -0.031 0.000 2.444 117 Y HA 0.366 4.905 4.550 -0.018 0.000 0.249 117 Y C 0.726 176.606 175.900 -0.032 0.000 1.134 117 Y CA -0.238 57.828 58.100 -0.056 0.000 1.261 117 Y CB 0.733 39.169 38.460 -0.040 0.000 1.143 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 0.430 121.070 120.570 0.117 0.000 2.468 118 I HA 0.359 4.519 4.170 -0.017 0.000 0.285 118 I C -1.261 174.905 176.117 0.082 0.000 1.039 118 I CA -0.524 60.857 61.300 0.135 0.000 1.074 118 I CB 1.601 39.736 38.000 0.225 0.000 1.228 118 I HN 0.038 nan 8.210 nan 0.000 0.436 119 H N 7.114 126.091 119.070 -0.154 0.000 3.085 119 H HA 0.413 4.959 4.556 -0.017 0.000 0.356 119 H C -2.932 172.319 175.328 -0.127 0.000 1.178 119 H CA -1.001 54.827 56.048 -0.366 0.000 1.214 119 H CB 3.136 32.777 29.762 -0.202 0.000 1.881 119 H HN 0.209 nan 8.280 nan 0.000 0.538 120 P HA 0.120 nan 4.420 nan 0.000 0.277 120 P C -0.631 176.700 177.300 0.051 0.000 1.240 120 P CA -0.314 62.708 63.100 -0.131 0.000 0.798 120 P CB 1.906 33.460 31.700 -0.245 0.000 0.979 121 V N 2.865 122.730 119.914 -0.081 0.000 2.863 121 V HA 0.251 4.361 4.120 -0.017 0.000 0.307 121 V C -0.024 175.879 176.094 -0.318 0.000 1.061 121 V CA -0.402 61.562 62.300 -0.561 0.000 1.024 121 V CB 1.239 32.427 31.823 -1.058 0.000 1.049 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 5.187 124.249 119.300 -0.396 0.000 2.459 122 C HA 0.522 4.971 4.460 -0.017 0.000 0.374 122 C C 0.124 175.074 174.990 -0.067 0.000 1.241 122 C CA -0.834 58.013 59.018 -0.284 0.000 2.352 122 C CB 0.167 27.500 27.740 -0.678 0.000 2.490 122 C HN 0.721 nan 8.230 nan 0.000 0.583 123 L N 4.207 125.490 121.223 0.099 0.000 2.309 123 L HA 0.433 4.763 4.340 -0.017 0.000 0.282 123 L C -1.866 175.228 176.870 0.373 0.000 1.036 123 L CA -1.417 53.551 54.840 0.213 0.000 0.806 123 L CB 1.453 43.603 42.059 0.151 0.000 1.220 123 L HN 0.471 nan 8.230 nan 0.000 0.429 124 P HA 0.077 nan 4.420 nan 0.000 0.272 124 P C -1.456 175.940 177.300 0.160 0.000 1.223 124 P CA -0.342 62.846 63.100 0.146 0.000 0.784 124 P CB 0.851 32.570 31.700 0.032 0.000 0.923 125 D N -0.064 120.300 120.400 -0.059 0.000 2.437 125 D HA 0.251 4.881 4.640 -0.017 0.000 0.259 125 D C 1.460 177.488 176.300 -0.453 0.000 1.118 125 D CA -0.931 53.050 54.000 -0.032 0.000 1.017 125 D CB 0.951 41.724 40.800 -0.045 0.000 1.120 125 D HN 0.221 nan 8.370 nan 0.000 0.541 126 R N -0.441 119.783 120.500 -0.460 0.000 2.091 126 R HA -0.207 4.123 4.340 -0.017 0.000 0.238 126 R C 1.319 177.276 176.300 -0.570 0.000 1.136 126 R CA 1.607 57.183 56.100 -0.873 0.000 0.959 126 R CB -0.087 30.090 30.300 -0.205 0.000 0.856 126 R HN 0.515 nan 8.270 nan 0.000 0.437 127 E N 0.006 120.009 120.200 -0.329 0.000 2.047 127 E HA -0.048 4.292 4.350 -0.017 0.000 0.191 127 E C 0.329 176.754 176.600 -0.292 0.000 0.987 127 E CA 1.159 57.409 56.400 -0.252 0.000 0.799 127 E CB -0.243 29.358 29.700 -0.165 0.000 0.752 127 E HN 0.165 nan 8.360 nan 0.000 0.449 128 T N 1.556 115.899 114.554 -0.353 0.000 2.793 128 T HA 0.156 4.496 4.350 -0.017 0.000 0.289 128 T C 0.893 175.364 174.700 -0.381 0.000 0.956 128 T CA 0.506 62.361 62.100 -0.408 0.000 1.177 128 T CB 0.082 68.548 68.868 -0.671 0.000 0.897 128 T HN 0.227 nan 8.240 nan 0.000 0.533 129 L N 1.462 122.569 121.223 -0.193 0.000 2.299 129 L HA -0.146 4.183 4.340 -0.017 0.000 0.474 129 L C 0.573 177.280 176.870 -0.270 0.000 0.727 129 L CA 0.444 55.215 54.840 -0.115 0.000 2.891 129 L CB -1.071 40.958 42.059 -0.050 0.000 0.888 129 L HN 0.531 nan 8.230 nan 0.000 0.680 130 L N 2.750 123.768 121.223 -0.342 0.000 2.391 130 L HA 0.187 4.517 4.340 -0.017 0.000 0.249 130 L C 0.329 176.941 176.870 -0.430 0.000 1.308 130 L CA 0.661 55.251 54.840 -0.416 0.000 1.209 130 L CB -0.074 41.730 42.059 -0.426 0.000 1.401 130 L HN 0.222 nan 8.230 nan 0.000 0.416 131 Q N 1.215 120.691 119.800 -0.540 0.000 2.372 131 Q HA 0.585 4.915 4.340 -0.017 0.000 0.273 131 Q C -0.325 175.476 176.000 -0.333 0.000 1.078 131 Q CA -0.879 54.600 55.803 -0.541 0.000 0.806 131 Q CB 2.832 31.009 28.738 -0.936 0.000 1.332 131 Q HN 0.523 nan 8.270 nan 0.000 0.435 132 A N 0.762 123.461 122.820 -0.203 0.000 2.567 132 A HA 0.401 4.711 4.320 -0.017 0.000 0.240 132 A C 1.206 178.791 177.584 0.002 0.000 1.053 132 A CA 1.323 53.299 52.037 -0.101 0.000 0.755 132 A CB -0.630 18.317 19.000 -0.088 0.000 0.978 132 A HN 1.066 nan 8.150 nan 0.000 0.507 133 G N 0.880 109.704 108.800 0.041 0.000 2.308 133 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.221 133 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.221 133 G C 0.144 175.151 174.900 0.179 0.000 1.032 133 G CA 0.273 45.438 45.100 0.107 0.000 0.623 133 G HN 0.812 nan 8.290 nan 0.000 0.506 134 Y N 2.544 122.807 120.300 -0.062 0.000 2.526 134 Y HA 0.494 5.037 4.550 -0.013 0.000 0.330 134 Y C 1.244 177.121 175.900 -0.038 0.000 1.156 134 Y CA -0.084 57.981 58.100 -0.058 0.000 1.419 134 Y CB 0.575 38.987 38.460 -0.081 0.000 1.250 134 Y HN 0.170 nan 8.280 nan 0.000 0.540 135 K N 1.973 122.404 120.400 0.052 0.000 2.110 135 K HA 0.655 4.964 4.320 -0.017 0.000 0.263 135 K C 0.322 176.899 176.600 -0.038 0.000 0.975 135 K CA -0.569 55.725 56.287 0.012 0.000 0.895 135 K CB 1.416 33.901 32.500 -0.025 0.000 1.060 135 K HN 0.845 nan 8.250 nan 0.000 0.448 136 G N 0.979 109.669 108.800 -0.184 0.000 2.788 136 G HA2 0.535 4.484 3.960 -0.017 0.000 0.293 136 G HA3 0.535 4.484 3.960 -0.017 0.000 0.293 136 G C -1.385 173.130 174.900 -0.642 0.000 1.305 136 G CA -0.651 44.032 45.100 -0.695 0.000 1.005 136 G HN 0.517 nan 8.290 nan 0.000 0.496 137 R N -0.513 119.612 120.500 -0.625 0.000 2.561 137 R HA 0.630 4.960 4.340 -0.017 0.000 0.297 137 R C -1.604 174.538 176.300 -0.263 0.000 0.969 137 R CA -0.434 55.498 56.100 -0.280 0.000 0.879 137 R CB 2.106 32.383 30.300 -0.039 0.000 1.178 137 R HN 0.329 nan 8.270 nan 0.000 0.445 138 V N 3.090 122.944 119.914 -0.101 0.000 2.555 138 V HA 0.549 4.658 4.120 -0.017 0.000 0.302 138 V C -0.310 175.791 176.094 0.013 0.000 1.038 138 V CA -0.622 61.704 62.300 0.043 0.000 0.887 138 V CB 1.991 33.930 31.823 0.193 0.000 0.991 138 V HN 1.007 nan 8.190 nan 0.000 0.434 139 T N 0.416 114.974 114.554 0.006 0.000 2.906 139 T HA 0.957 5.297 4.350 -0.017 0.000 0.295 139 T C -0.221 174.396 174.700 -0.138 0.000 1.061 139 T CA -0.347 61.690 62.100 -0.104 0.000 1.000 139 T CB 2.140 70.908 68.868 -0.166 0.000 1.103 139 T HN 1.430 nan 8.240 nan 0.000 0.486 140 G N -0.203 108.429 108.800 -0.281 0.000 2.328 140 G HA2 0.412 4.362 3.960 -0.017 0.000 0.295 140 G HA3 0.412 4.362 3.960 -0.017 0.000 0.295 140 G C -1.279 173.433 174.900 -0.314 0.000 1.413 140 G CA -0.849 44.090 45.100 -0.267 0.000 0.817 140 G HN 0.666 nan 8.290 nan 0.000 0.546 141 W N 1.124 122.447 121.300 0.039 0.000 3.102 141 W HA 0.376 5.026 4.660 -0.018 0.000 0.401 141 W C 1.099 177.640 176.519 0.037 0.000 1.070 141 W CA -0.151 57.208 57.345 0.023 0.000 1.921 141 W CB 0.812 30.284 29.460 0.020 0.000 1.118 141 W HN 0.814 nan 8.180 nan 0.000 0.647 142 G N 1.443 110.366 108.800 0.204 0.000 2.611 142 G HA2 -0.011 3.939 3.960 -0.017 0.000 0.273 142 G HA3 -0.011 3.939 3.960 -0.017 0.000 0.273 142 G C 0.392 175.362 174.900 0.117 0.000 1.305 142 G CA -0.498 44.695 45.100 0.155 0.000 1.010 142 G HN -0.084 nan 8.290 nan 0.000 0.509 143 N N -0.455 118.303 118.700 0.096 0.000 2.407 143 N HA -0.017 4.712 4.740 -0.017 0.000 0.250 143 N C 1.317 176.865 175.510 0.064 0.000 1.236 143 N CA -0.069 53.026 53.050 0.076 0.000 0.879 143 N CB 1.192 39.719 38.487 0.066 0.000 1.088 143 N HN 0.315 nan 8.380 nan 0.000 0.450 144 L N 0.747 122.002 121.223 0.054 0.000 2.610 144 L HA -0.058 4.272 4.340 -0.017 0.000 0.232 144 L C 1.100 177.995 176.870 0.041 0.000 1.149 144 L CA 0.613 55.480 54.840 0.045 0.000 0.872 144 L CB -0.508 41.574 42.059 0.038 0.000 0.992 144 L HN 0.764 nan 8.230 nan 0.000 0.447 145 K N -1.811 118.616 120.400 0.044 0.000 6.345 145 K HA 0.151 4.461 4.320 -0.017 0.000 0.694 145 K C -0.935 175.689 176.600 0.040 0.000 1.080 145 K CA -0.668 55.643 56.287 0.040 0.000 1.056 145 K CB 0.161 32.681 32.500 0.033 0.000 1.870 145 K HN -0.106 nan 8.250 nan 0.000 0.967 150 G N -0.645 108.175 108.800 0.033 0.000 2.736 150 G HA2 0.602 4.552 3.960 -0.017 0.000 0.229 150 G HA3 0.602 4.552 3.960 -0.017 0.000 0.229 150 G C 0.192 175.119 174.900 0.046 0.000 1.380 150 G CA 1.091 46.213 45.100 0.036 0.000 1.040 150 G HN 1.520 nan 8.290 nan 0.000 0.568 151 Q N -0.035 119.794 119.800 0.049 0.000 2.301 151 Q HA 0.750 5.080 4.340 -0.017 0.000 0.267 151 Q C -2.538 173.500 176.000 0.063 0.000 1.035 151 Q CA -1.834 54.008 55.803 0.065 0.000 0.856 151 Q CB 1.194 29.973 28.738 0.068 0.000 1.337 151 Q HN 0.662 nan 8.270 nan 0.000 0.450 152 P HA 0.240 nan 4.420 nan 0.000 0.279 152 P C 0.352 177.697 177.300 0.075 0.000 1.252 152 P CA -0.061 63.082 63.100 0.070 0.000 0.811 152 P CB 1.853 33.597 31.700 0.074 0.000 1.035 153 S N 0.964 116.688 115.700 0.041 0.000 2.395 153 S HA 0.035 4.495 4.470 -0.017 0.000 0.225 153 S C 0.921 175.531 174.600 0.016 0.000 1.027 153 S CA 0.938 59.153 58.200 0.024 0.000 0.965 153 S CB -0.444 62.762 63.200 0.009 0.000 0.812 153 S HN 0.469 nan 8.310 nan 0.000 0.482 154 V N -0.897 119.006 119.914 -0.018 0.000 3.141 154 V HA 0.678 4.788 4.120 -0.017 0.000 0.312 154 V C -0.311 175.722 176.094 -0.102 0.000 1.157 154 V CA -1.508 60.708 62.300 -0.139 0.000 1.041 154 V CB 1.078 32.578 31.823 -0.539 0.000 1.071 154 V HN 0.236 nan 8.190 nan 0.000 0.441 155 L N 2.561 123.643 121.223 -0.234 0.000 2.615 155 L HA 0.226 4.556 4.340 -0.017 0.000 0.284 155 L C 0.220 176.884 176.870 -0.342 0.000 1.237 155 L CA 1.259 55.741 54.840 -0.597 0.000 0.905 155 L CB -0.156 41.529 42.059 -0.624 0.000 1.149 155 L HN 0.843 nan 8.230 nan 0.000 0.499 156 Q N 3.810 123.415 119.800 -0.325 0.000 2.257 156 Q HA 0.619 4.948 4.340 -0.017 0.000 0.262 156 Q C -1.069 174.837 176.000 -0.157 0.000 0.997 156 Q CA -0.555 55.149 55.803 -0.165 0.000 0.873 156 Q CB 2.333 31.017 28.738 -0.091 0.000 1.312 156 Q HN 0.578 nan 8.270 nan 0.000 0.450 157 V N 1.023 120.884 119.914 -0.088 0.000 2.925 157 V HA 0.780 4.889 4.120 -0.017 0.000 0.311 157 V C -1.571 174.512 176.094 -0.018 0.000 1.104 157 V CA -0.664 61.595 62.300 -0.068 0.000 0.954 157 V CB 2.365 34.141 31.823 -0.080 0.000 1.022 157 V HN 0.530 nan 8.190 nan 0.000 0.427 158 V N 5.827 125.741 119.914 -0.000 0.000 2.969 158 V HA 0.644 4.754 4.120 -0.017 0.000 0.304 158 V C -1.375 174.736 176.094 0.028 0.000 1.192 158 V CA -0.673 61.650 62.300 0.038 0.000 0.962 158 V CB 2.660 34.526 31.823 0.071 0.000 1.045 158 V HN 0.992 nan 8.190 nan 0.000 0.428 159 N N 5.885 124.616 118.700 0.052 0.000 2.421 159 N HA 0.732 5.462 4.740 -0.017 0.000 0.285 159 N C -1.185 174.342 175.510 0.029 0.000 1.027 159 N CA -0.192 52.868 53.050 0.018 0.000 0.918 159 N CB 1.947 40.461 38.487 0.045 0.000 1.152 159 N HN 0.600 nan 8.380 nan 0.000 0.485 160 L N 2.394 123.583 121.223 -0.057 0.000 2.422 160 L HA 0.556 4.886 4.340 -0.017 0.000 0.264 160 L C -2.438 174.359 176.870 -0.122 0.000 0.984 160 L CA -1.894 52.855 54.840 -0.152 0.000 0.819 160 L CB 3.186 45.241 42.059 -0.007 0.000 1.330 160 L HN 0.260 nan 8.230 nan 0.000 0.410 161 P HA 0.275 nan 4.420 nan 0.000 0.284 161 P C -0.506 176.767 177.300 -0.045 0.000 1.253 161 P CA -0.307 62.719 63.100 -0.123 0.000 0.800 161 P CB 1.325 32.912 31.700 -0.188 0.000 0.961 162 I N 2.174 122.750 120.570 0.010 0.000 2.692 162 I HA 0.065 4.224 4.170 -0.017 0.000 0.284 162 I C 0.659 176.710 176.117 -0.108 0.000 1.159 162 I CA -0.112 61.153 61.300 -0.058 0.000 1.423 162 I CB 0.613 38.532 38.000 -0.137 0.000 1.380 162 I HN 0.065 nan 8.210 nan 0.000 0.580 163 V N 5.442 125.256 119.914 -0.168 0.000 2.630 163 V HA 0.182 4.292 4.120 -0.017 0.000 0.305 163 V C -0.122 175.852 176.094 -0.200 0.000 1.046 163 V CA -0.881 61.273 62.300 -0.244 0.000 0.934 163 V CB 1.748 33.268 31.823 -0.505 0.000 1.003 163 V HN 0.655 nan 8.190 nan 0.000 0.451 164 E N 2.668 122.767 120.200 -0.168 0.000 2.452 164 E HA 0.071 4.411 4.350 -0.017 0.000 0.261 164 E C 1.088 177.626 176.600 -0.104 0.000 0.987 164 E CA 0.122 56.454 56.400 -0.113 0.000 0.926 164 E CB 0.319 29.969 29.700 -0.082 0.000 0.934 164 E HN 0.391 nan 8.360 nan 0.000 0.452 165 R N 3.505 123.973 120.500 -0.054 0.000 2.103 165 R HA -0.154 4.175 4.340 -0.017 0.000 0.242 165 R C -0.789 175.516 176.300 0.008 0.000 1.142 165 R CA 1.521 57.617 56.100 -0.007 0.000 0.960 165 R CB -1.264 29.051 30.300 0.024 0.000 0.858 165 R HN 0.477 nan 8.270 nan 0.000 0.439 166 P HA -0.093 nan 4.420 nan 0.000 0.217 166 P C 1.404 178.713 177.300 0.015 0.000 1.150 166 P CA 0.980 64.089 63.100 0.015 0.000 0.832 166 P CB 0.071 31.776 31.700 0.007 0.000 0.787 167 V N -0.803 119.093 119.914 -0.031 0.000 2.358 167 V HA -0.252 3.857 4.120 -0.017 0.000 0.246 167 V C 2.482 178.548 176.094 -0.047 0.000 1.047 167 V CA 1.824 64.093 62.300 -0.051 0.000 1.035 167 V CB -1.434 30.300 31.823 -0.149 0.000 0.658 167 V HN 0.206 nan 8.190 nan 0.000 0.452 168 c N 0.106 118.651 118.600 -0.092 0.000 2.413 168 c HA -0.170 4.390 4.570 -0.017 0.000 0.276 168 c C 2.750 176.999 174.090 0.265 0.000 1.236 168 c CA 1.050 57.388 56.329 0.016 0.000 1.735 168 c CB -1.014 41.485 42.510 -0.019 0.000 2.031 168 c HN 0.545 nan 8.230 nan 0.000 0.474 169 K N 0.657 121.171 120.400 0.189 0.000 2.057 169 K HA -0.137 4.173 4.320 -0.017 0.000 0.207 169 K C 1.254 177.949 176.600 0.157 0.000 1.049 169 K CA 1.481 57.877 56.287 0.182 0.000 0.931 169 K CB -0.309 32.263 32.500 0.119 0.000 0.714 169 K HN 0.464 nan 8.250 nan 0.000 0.440 170 D N 0.224 120.702 120.400 0.130 0.000 2.363 170 D HA -0.058 4.572 4.640 -0.017 0.000 0.226 170 D C 1.560 177.952 176.300 0.154 0.000 1.020 170 D CA 0.741 54.812 54.000 0.118 0.000 0.892 170 D CB 0.156 41.010 40.800 0.090 0.000 0.900 170 D HN 0.192 nan 8.370 nan 0.000 0.531 171 S N -1.604 114.229 115.700 0.223 0.000 2.548 171 S HA 0.072 4.532 4.470 -0.017 0.000 0.215 171 S C 0.900 175.642 174.600 0.237 0.000 0.976 171 S CA -0.133 58.228 58.200 0.269 0.000 0.908 171 S CB 0.578 64.047 63.200 0.449 0.000 0.781 171 S HN 0.071 nan 8.310 nan 0.000 0.519 172 T N -0.015 114.668 114.554 0.216 0.000 2.843 172 T HA 0.489 4.829 4.350 -0.017 0.000 0.302 172 T C -0.178 174.586 174.700 0.106 0.000 1.232 172 T CA -0.809 61.397 62.100 0.177 0.000 1.009 172 T CB 1.623 70.634 68.868 0.239 0.000 1.254 172 T HN 0.121 nan 8.240 nan 0.000 0.504 173 R N 1.084 121.621 120.500 0.062 0.000 2.290 173 R HA 0.371 4.701 4.340 -0.017 0.000 0.197 173 R C 0.548 176.834 176.300 -0.023 0.000 0.913 173 R CA 0.044 56.155 56.100 0.019 0.000 1.040 173 R CB 0.074 30.376 30.300 0.004 0.000 0.992 173 R HN 0.526 nan 8.270 nan 0.000 0.500 174 I N 1.757 122.299 120.570 -0.045 0.000 2.696 174 I HA 0.022 4.182 4.170 -0.017 0.000 0.284 174 I C 0.756 176.818 176.117 -0.091 0.000 1.129 174 I CA -0.261 60.948 61.300 -0.151 0.000 1.410 174 I CB 0.571 38.351 38.000 -0.367 0.000 1.399 174 I HN -0.032 nan 8.210 nan 0.000 0.579 175 R N 6.121 126.550 120.500 -0.117 0.000 2.296 175 R HA 0.260 4.589 4.340 -0.017 0.000 0.323 175 R C -0.726 175.556 176.300 -0.031 0.000 1.067 175 R CA -0.508 55.556 56.100 -0.060 0.000 0.946 175 R CB 0.303 30.558 30.300 -0.075 0.000 0.991 175 R HN 0.413 nan 8.270 nan 0.000 0.448 176 I N 4.102 124.699 120.570 0.044 0.000 2.440 176 I HA 0.183 4.343 4.170 -0.017 0.000 0.294 176 I C 0.979 177.158 176.117 0.102 0.000 0.995 176 I CA -0.141 61.232 61.300 0.120 0.000 1.306 176 I CB 1.188 39.319 38.000 0.218 0.000 1.407 176 I HN 0.732 nan 8.210 nan 0.000 0.501 177 T N 0.055 114.683 114.554 0.124 0.000 2.927 177 T HA 0.363 4.703 4.350 -0.017 0.000 0.286 177 T C 0.552 175.323 174.700 0.120 0.000 1.040 177 T CA -0.678 61.475 62.100 0.087 0.000 1.010 177 T CB 1.880 70.777 68.868 0.048 0.000 1.177 177 T HN 0.465 nan 8.240 nan 0.000 0.546 178 D N 0.595 121.042 120.400 0.078 0.000 2.350 178 D HA -0.047 4.582 4.640 -0.017 0.000 0.216 178 D C 0.985 177.339 176.300 0.089 0.000 0.968 178 D CA 0.616 54.662 54.000 0.077 0.000 0.894 178 D CB -0.077 40.734 40.800 0.018 0.000 0.909 178 D HN 0.476 nan 8.370 nan 0.000 0.520 179 N N 0.109 118.866 118.700 0.094 0.000 2.370 179 N HA 0.072 4.802 4.740 -0.017 0.000 0.198 179 N C 0.270 175.927 175.510 0.245 0.000 1.156 179 N CA 0.270 53.393 53.050 0.121 0.000 0.839 179 N CB 0.503 39.016 38.487 0.043 0.000 0.989 179 N HN 0.304 nan 8.380 nan 0.000 0.468 180 M N 0.010 119.782 119.600 0.287 0.000 2.619 180 M HA 0.491 4.961 4.480 -0.017 0.000 0.297 180 M C -1.156 175.352 176.300 0.348 0.000 1.229 180 M CA -1.078 54.395 55.300 0.288 0.000 0.860 180 M CB 2.548 35.356 32.600 0.347 0.000 1.741 180 M HN -0.071 nan 8.290 nan 0.000 0.462 181 F N -0.127 119.891 119.950 0.113 0.000 2.645 181 F HA 0.896 5.407 4.527 -0.028 0.000 0.310 181 F C -1.055 174.606 175.800 -0.231 0.000 1.102 181 F CA -1.451 56.514 58.000 -0.059 0.000 0.952 181 F CB 0.880 39.780 39.000 -0.167 0.000 1.326 181 F HN 0.877 nan 8.300 nan 0.000 0.456 182 c N 1.857 120.320 118.600 -0.227 0.000 2.667 182 c HA 1.031 5.591 4.570 -0.017 0.000 0.323 182 c C -0.575 173.387 174.090 -0.213 0.000 1.214 182 c CA -0.019 55.964 56.329 -0.576 0.000 1.721 182 c CB 0.793 42.502 42.510 -1.336 0.000 2.275 182 c HN 1.605 nan 8.230 nan 0.000 0.491 183 A N 1.482 124.243 122.820 -0.099 0.000 2.520 183 A HA 0.736 5.046 4.320 -0.017 0.000 0.298 183 A C -1.535 176.135 177.584 0.142 0.000 1.051 183 A CA -0.446 51.592 52.037 0.001 0.000 0.690 183 A CB 0.649 19.646 19.000 -0.006 0.000 1.281 183 A HN 0.903 nan 8.150 nan 0.000 0.402 184 Y N 1.043 121.464 120.300 0.201 0.000 2.326 184 Y HA 0.276 4.817 4.550 -0.015 0.000 0.333 184 Y C 1.513 177.543 175.900 0.217 0.000 1.240 184 Y CA 0.277 58.481 58.100 0.173 0.000 1.365 184 Y CB 1.101 39.617 38.460 0.094 0.000 1.289 184 Y HN 0.731 nan 8.280 nan 0.000 0.548 185 K N 1.133 121.766 120.400 0.388 0.000 2.393 185 K HA 0.052 4.362 4.320 -0.017 0.000 0.193 185 K C -0.118 176.587 176.600 0.175 0.000 1.026 185 K CA 0.055 56.522 56.287 0.300 0.000 1.064 185 K CB 0.051 32.705 32.500 0.258 0.000 0.833 185 K HN 0.598 nan 8.250 nan 0.000 0.521 186 K N 1.199 121.400 120.400 -0.331 0.000 4.127 186 K HA -0.264 4.046 4.320 -0.017 0.000 0.554 186 K C -0.222 176.167 176.600 -0.351 0.000 2.533 186 K CA 1.104 57.069 56.287 -0.538 0.000 1.971 186 K CB -0.112 31.652 32.500 -1.226 0.000 1.601 186 K HN 0.221 nan 8.250 nan 0.000 0.443 187 R N -0.370 120.045 120.500 -0.141 0.000 3.018 187 R HA 0.793 5.122 4.340 -0.017 0.000 0.243 187 R C -0.308 176.120 176.300 0.213 0.000 1.315 187 R CA -0.744 55.408 56.100 0.088 0.000 1.039 187 R CB 2.121 32.443 30.300 0.037 0.000 1.315 187 R HN 0.855 nan 8.270 nan 0.000 0.492 188 G N 0.745 109.653 108.800 0.181 0.000 2.435 188 G HA2 0.276 4.225 3.960 -0.017 0.000 0.603 188 G HA3 0.276 4.225 3.960 -0.017 0.000 0.603 188 G C -2.032 172.958 174.900 0.150 0.000 1.496 188 G CA -0.601 44.600 45.100 0.168 0.000 0.896 188 G HN 0.600 nan 8.290 nan 0.000 0.657 189 D N -0.624 119.850 120.400 0.122 0.000 2.798 189 D HA 0.722 5.352 4.640 -0.017 0.000 0.265 189 D C 0.218 176.586 176.300 0.113 0.000 1.223 189 D CA 0.666 54.738 54.000 0.121 0.000 0.743 189 D CB 1.365 42.213 40.800 0.081 0.000 1.276 189 D HN 1.289 nan 8.370 nan 0.000 0.421 190 A N 0.137 123.030 122.820 0.121 0.000 2.272 190 A HA 0.746 5.055 4.320 -0.017 0.000 0.275 190 A C 0.066 177.695 177.584 0.074 0.000 1.096 190 A CA -0.128 51.971 52.037 0.104 0.000 0.822 190 A CB 0.756 19.820 19.000 0.108 0.000 1.088 190 A HN 0.695 nan 8.150 nan 0.000 0.495 191 c N -1.185 117.462 118.600 0.079 0.000 3.311 191 c HA 0.498 5.058 4.570 -0.017 0.000 0.366 191 c C -0.572 173.573 174.090 0.091 0.000 1.694 191 c CA -0.599 55.775 56.329 0.075 0.000 1.244 191 c CB 0.558 43.109 42.510 0.069 0.000 2.038 191 c HN 0.941 nan 8.230 nan 0.000 0.436 192 E N 0.568 120.821 120.200 0.088 0.000 2.558 192 E HA 0.346 4.686 4.350 -0.017 0.000 0.255 192 E C 0.934 177.602 176.600 0.113 0.000 0.968 192 E CA 1.425 57.885 56.400 0.099 0.000 0.939 192 E CB 0.143 29.893 29.700 0.083 0.000 0.921 192 E HN 1.188 nan 8.360 nan 0.000 0.477 193 G N 3.897 112.776 108.800 0.131 0.000 2.232 193 G HA2 -0.234 3.715 3.960 -0.017 0.000 0.226 193 G HA3 -0.234 3.715 3.960 -0.017 0.000 0.226 193 G C 0.616 175.619 174.900 0.172 0.000 0.996 193 G CA 0.105 45.294 45.100 0.148 0.000 0.626 193 G HN 0.588 nan 8.290 nan 0.000 0.509 194 D N 1.074 121.565 120.400 0.152 0.000 2.333 194 D HA 0.182 4.812 4.640 -0.017 0.000 0.208 194 D C 1.393 177.787 176.300 0.157 0.000 0.984 194 D CA 0.739 54.827 54.000 0.148 0.000 0.873 194 D CB 0.072 40.944 40.800 0.120 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.408 115.394 115.700 0.171 0.000 2.561 195 S HA 0.248 4.708 4.470 -0.017 0.000 0.294 195 S C 1.590 176.266 174.600 0.127 0.000 1.294 195 S CA 0.895 59.217 58.200 0.203 0.000 1.055 195 S CB 0.825 64.233 63.200 0.347 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 2.068 110.941 108.800 0.122 0.000 2.253 196 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.251 196 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.251 196 G C 0.464 175.459 174.900 0.159 0.000 0.998 196 G CA 0.045 45.202 45.100 0.095 0.000 0.621 196 G HN 1.151 nan 8.290 nan 0.000 0.524 197 G N 0.970 109.877 108.800 0.179 0.000 2.651 197 G HA2 0.564 4.513 3.960 -0.017 0.000 0.260 197 G HA3 0.564 4.513 3.960 -0.017 0.000 0.260 197 G C -1.936 173.108 174.900 0.240 0.000 1.216 197 G CA -0.094 45.124 45.100 0.198 0.000 0.913 197 G HN 0.409 nan 8.290 nan 0.000 0.535 198 P HA 0.321 nan 4.420 nan 0.000 0.286 198 P C -1.495 175.993 177.300 0.313 0.000 1.261 198 P CA -0.542 62.723 63.100 0.275 0.000 0.821 198 P CB 1.609 33.453 31.700 0.240 0.000 1.013 199 F N 4.437 124.498 119.950 0.184 0.000 2.382 199 F HA 0.400 4.921 4.527 -0.011 0.000 0.361 199 F C -0.642 175.240 175.800 0.138 0.000 1.109 199 F CA -0.688 57.381 58.000 0.114 0.000 1.031 199 F CB 0.795 39.789 39.000 -0.011 0.000 1.234 199 F HN 0.166 nan 8.300 nan 0.000 0.445 200 V N 4.256 124.147 119.914 -0.038 0.000 2.919 200 V HA 0.726 4.836 4.120 -0.017 0.000 0.316 200 V C -0.684 175.472 176.094 0.104 0.000 1.077 200 V CA -0.932 61.443 62.300 0.125 0.000 0.977 200 V CB 2.076 34.034 31.823 0.224 0.000 1.039 200 V HN 0.815 nan 8.190 nan 0.000 0.441 201 M N 2.484 122.213 119.600 0.215 0.000 2.446 201 M HA 0.523 4.992 4.480 -0.017 0.000 0.294 201 M C -0.914 175.333 176.300 -0.088 0.000 1.158 201 M CA -0.551 54.791 55.300 0.070 0.000 0.899 201 M CB 2.757 35.385 32.600 0.046 0.000 1.687 201 M HN 0.793 nan 8.290 nan 0.000 0.455 202 K N 1.428 121.511 120.400 -0.529 0.000 2.264 202 K HA 0.354 4.664 4.320 -0.017 0.000 0.277 202 K C 0.290 176.657 176.600 -0.390 0.000 1.067 202 K CA -0.131 55.619 56.287 -0.895 0.000 0.900 202 K CB 1.423 32.967 32.500 -1.592 0.000 1.124 202 K HN 0.759 nan 8.250 nan 0.000 0.469 203 S N 3.940 119.541 115.700 -0.164 0.000 2.159 203 S HA -0.179 4.281 4.470 -0.017 0.000 0.163 203 S C 0.839 175.366 174.600 -0.122 0.000 1.394 203 S CA 1.504 59.658 58.200 -0.076 0.000 2.434 203 S CB -0.254 62.990 63.200 0.074 0.000 0.341 203 S HN 1.033 nan 8.310 nan 0.000 0.348 204 N N 1.846 120.545 118.700 -0.001 0.000 2.231 204 N HA -0.314 4.415 4.740 -0.017 0.000 0.232 204 N C -0.117 175.389 175.510 -0.007 0.000 1.357 204 N CA 1.644 54.702 53.050 0.013 0.000 0.795 204 N CB -2.384 36.135 38.487 0.055 0.000 1.266 204 N HN 0.642 nan 8.380 nan 0.000 0.616 205 N N -1.682 116.989 118.700 -0.049 0.000 2.725 205 N HA -0.212 4.518 4.740 -0.017 0.000 0.249 205 N C -0.864 174.573 175.510 -0.121 0.000 1.103 205 N CA 1.257 54.246 53.050 -0.103 0.000 0.707 205 N CB -0.938 37.512 38.487 -0.063 0.000 1.043 205 N HN 0.694 nan 8.380 nan 0.000 0.553 206 R N -0.941 119.494 120.500 -0.109 0.000 2.664 206 R HA 0.382 4.711 4.340 -0.017 0.000 0.286 206 R C -0.323 175.814 176.300 -0.273 0.000 0.967 206 R CA -0.576 55.435 56.100 -0.149 0.000 0.933 206 R CB 0.841 31.015 30.300 -0.209 0.000 1.146 206 R HN 0.035 nan 8.270 nan 0.000 0.468 207 W N 1.816 122.976 121.300 -0.233 0.000 2.316 207 W HA 0.274 4.923 4.660 -0.019 0.000 0.311 207 W C -0.464 175.728 176.519 -0.546 0.000 1.217 207 W CA 0.088 57.273 57.345 -0.267 0.000 1.199 207 W CB 0.507 29.807 29.460 -0.267 0.000 1.202 207 W HN 0.393 nan 8.180 nan 0.000 0.528 208 Y N 1.276 121.575 120.300 -0.002 0.000 2.409 208 Y HA 0.219 4.759 4.550 -0.016 0.000 0.343 208 Y C 0.122 176.015 175.900 -0.012 0.000 0.973 208 Y CA -1.342 56.731 58.100 -0.045 0.000 1.064 208 Y CB 1.863 40.307 38.460 -0.027 0.000 1.207 208 Y HN 0.305 nan 8.280 nan 0.000 0.452 209 Q N 3.500 123.369 119.800 0.114 0.000 2.377 209 Q HA 0.213 4.543 4.340 -0.017 0.000 0.249 209 Q C -0.003 176.144 176.000 0.245 0.000 1.005 209 Q CA -0.389 55.500 55.803 0.143 0.000 0.912 209 Q CB 0.615 29.399 28.738 0.076 0.000 1.223 209 Q HN 0.759 nan 8.270 nan 0.000 0.459 210 M N 1.870 121.656 119.600 0.311 0.000 2.501 210 M HA 0.278 4.747 4.480 -0.017 0.000 0.261 210 M C 0.726 177.254 176.300 0.381 0.000 1.129 210 M CA 0.517 55.981 55.300 0.274 0.000 1.126 210 M CB 0.133 32.841 32.600 0.179 0.000 1.359 210 M HN 0.565 nan 8.290 nan 0.000 0.471 211 G N 0.200 109.291 108.800 0.486 0.000 2.708 211 G HA2 0.737 4.686 3.960 -0.017 0.000 0.289 211 G HA3 0.737 4.686 3.960 -0.017 0.000 0.289 211 G C -1.494 173.630 174.900 0.373 0.000 1.416 211 G CA -0.608 44.741 45.100 0.416 0.000 0.829 211 G HN 0.125 nan 8.290 nan 0.000 0.480 212 I N 0.514 121.265 120.570 0.301 0.000 2.498 212 I HA 0.260 4.420 4.170 -0.017 0.000 0.290 212 I C -0.040 176.222 176.117 0.242 0.000 1.032 212 I CA -1.075 60.392 61.300 0.279 0.000 1.073 212 I CB 2.394 40.522 38.000 0.212 0.000 1.251 212 I HN 0.134 nan 8.210 nan 0.000 0.426 213 V N 5.130 125.192 119.914 0.246 0.000 2.475 213 V HA -0.059 4.051 4.120 -0.017 0.000 0.292 213 V C 0.954 177.065 176.094 0.029 0.000 1.003 213 V CA 0.788 63.094 62.300 0.009 0.000 1.120 213 V CB 0.631 32.523 31.823 0.116 0.000 0.937 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.579 121.198 115.700 -0.134 0.000 2.694 214 S HA 0.301 4.760 4.470 -0.017 0.000 0.225 214 S C 0.070 174.741 174.600 0.118 0.000 1.012 214 S CA 0.042 58.310 58.200 0.115 0.000 0.896 214 S CB 0.463 63.746 63.200 0.138 0.000 0.838 214 S HN 0.872 nan 8.310 nan 0.000 0.604 215 W N -0.294 120.917 121.300 -0.148 0.000 3.066 215 W HA 0.638 5.281 4.660 -0.028 0.000 0.330 215 W C -0.673 175.826 176.519 -0.033 0.000 1.253 215 W CA -0.687 56.575 57.345 -0.139 0.000 1.187 215 W CB 0.380 29.733 29.460 -0.178 0.000 1.434 215 W HN 0.465 nan 8.180 nan 0.000 0.572 216 G N 0.493 109.453 108.800 0.266 0.000 2.601 216 G HA2 0.507 4.456 3.960 -0.017 0.000 0.291 216 G HA3 0.507 4.456 3.960 -0.017 0.000 0.291 216 G C -1.938 173.119 174.900 0.263 0.000 1.456 216 G CA -0.831 44.365 45.100 0.160 0.000 0.804 216 G HN 0.497 nan 8.290 nan 0.000 0.499 220 c N 0.584 119.207 118.600 0.038 0.000 3.206 220 c HA 0.801 5.360 4.570 -0.017 0.000 0.206 220 c C 0.224 174.330 174.090 0.026 0.000 1.836 220 c CA -0.587 55.764 56.329 0.036 0.000 1.382 220 c CB -1.476 41.060 42.510 0.045 0.000 2.405 220 c HN 0.615 nan 8.230 nan 0.000 0.516 221 R N 0.379 120.863 120.500 -0.026 0.000 3.329 221 R HA 0.145 4.475 4.340 -0.017 0.000 0.251 221 R C -2.031 174.224 176.300 -0.076 0.000 1.023 221 R CA -0.639 55.442 56.100 -0.032 0.000 1.009 221 R CB 0.757 31.046 30.300 -0.019 0.000 1.250 221 R HN 0.260 nan 8.270 nan 0.000 0.518 222 D N 0.798 121.167 120.400 -0.052 0.000 2.455 222 D HA 0.188 4.818 4.640 -0.017 0.000 0.241 222 D C 1.360 177.604 176.300 -0.095 0.000 1.138 222 D CA 2.003 55.964 54.000 -0.065 0.000 0.877 222 D CB 1.176 41.963 40.800 -0.022 0.000 1.187 222 D HN 0.796 nan 8.370 nan 0.000 0.451 223 G N 1.667 110.372 108.800 -0.159 0.000 2.179 223 G HA2 -0.245 3.704 3.960 -0.017 0.000 0.260 223 G HA3 -0.245 3.704 3.960 -0.017 0.000 0.260 223 G C 0.360 175.106 174.900 -0.257 0.000 0.977 223 G CA 0.230 45.251 45.100 -0.132 0.000 0.641 223 G HN 0.423 nan 8.290 nan 0.000 0.533 224 K N -0.533 119.616 120.400 -0.419 0.000 2.221 224 K HA 0.797 5.106 4.320 -0.017 0.000 0.243 224 K C -0.857 175.305 176.600 -0.730 0.000 0.968 224 K CA -0.678 55.414 56.287 -0.325 0.000 0.846 224 K CB 1.599 34.044 32.500 -0.091 0.000 1.141 224 K HN 0.214 nan 8.250 nan 0.000 0.434 225 Y N -1.525 118.788 120.300 0.021 0.000 2.553 225 Y HA 0.424 4.964 4.550 -0.016 0.000 0.347 225 Y C 0.693 176.475 175.900 -0.196 0.000 1.019 225 Y CA -1.124 56.913 58.100 -0.106 0.000 1.032 225 Y CB 2.018 40.336 38.460 -0.237 0.000 1.284 225 Y HN 0.698 nan 8.280 nan 0.000 0.466 226 G N 1.071 109.835 108.800 -0.060 0.000 2.415 226 G HA2 0.475 4.424 3.960 -0.017 0.000 0.269 226 G HA3 0.475 4.424 3.960 -0.017 0.000 0.269 226 G C -1.474 173.072 174.900 -0.589 0.000 1.209 226 G CA -0.151 44.809 45.100 -0.233 0.000 0.835 226 G HN 0.319 nan 8.290 nan 0.000 0.534 227 F N 0.278 119.684 119.950 -0.908 0.000 2.450 227 F HA 0.558 5.071 4.527 -0.024 0.000 0.332 227 F C -0.446 174.702 175.800 -1.088 0.000 1.093 227 F CA -0.416 56.997 58.000 -0.979 0.000 1.003 227 F CB 2.056 40.111 39.000 -1.575 0.000 1.151 227 F HN 0.320 nan 8.300 nan 0.000 0.474 228 Y N -0.019 119.890 120.300 -0.651 0.000 2.462 228 Y HA 0.409 4.946 4.550 -0.022 0.000 0.346 228 Y C 0.171 175.771 175.900 -0.500 0.000 0.976 228 Y CA -1.394 56.289 58.100 -0.695 0.000 1.044 228 Y CB 1.670 39.319 38.460 -1.351 0.000 1.230 228 Y HN 0.410 nan 8.280 nan 0.000 0.455 229 T N 2.635 117.168 114.554 -0.035 0.000 2.888 229 T HA -0.035 4.305 4.350 -0.017 0.000 0.301 229 T C -0.200 174.632 174.700 0.220 0.000 1.001 229 T CA -0.079 62.091 62.100 0.117 0.000 1.147 229 T CB -0.135 68.829 68.868 0.159 0.000 0.931 229 T HN 0.460 nan 8.240 nan 0.000 0.541 230 H N 4.420 123.626 119.070 0.227 0.000 3.067 230 H HA 0.170 4.735 4.556 0.014 0.000 0.265 230 H C 1.022 176.510 175.328 0.266 0.000 1.234 230 H CA -0.582 55.683 56.048 0.361 0.000 1.452 230 H CB -0.122 29.825 29.762 0.308 0.000 1.527 230 H HN 0.390 nan 8.280 nan 0.000 0.486 231 V N 5.891 126.075 119.914 0.450 0.000 2.287 231 V HA -0.299 3.811 4.120 -0.017 0.000 0.248 231 V C 2.227 178.539 176.094 0.363 0.000 1.053 231 V CA 1.954 64.471 62.300 0.362 0.000 1.027 231 V CB -0.911 31.099 31.823 0.312 0.000 0.646 231 V HN 0.601 nan 8.190 nan 0.000 0.447 232 F N 1.306 121.468 119.950 0.353 0.000 2.126 232 F HA -0.172 4.347 4.527 -0.012 0.000 0.299 232 F C 2.518 178.421 175.800 0.173 0.000 1.096 232 F CA 1.693 59.841 58.000 0.248 0.000 1.255 232 F CB -0.349 38.789 39.000 0.230 0.000 0.997 232 F HN -0.029 nan 8.300 nan 0.000 0.479 233 R N -0.091 120.390 120.500 -0.033 0.000 2.241 233 R HA -0.041 4.289 4.340 -0.017 0.000 0.224 233 R C 1.369 177.577 176.300 -0.155 0.000 1.101 233 R CA 1.077 57.012 56.100 -0.275 0.000 0.995 233 R CB -0.267 29.819 30.300 -0.357 0.000 0.870 233 R HN 0.369 nan 8.270 nan 0.000 0.463 234 L N -0.371 120.845 121.223 -0.012 0.000 2.857 234 L HA 0.156 4.486 4.340 -0.017 0.000 0.249 234 L C 1.793 178.759 176.870 0.160 0.000 1.172 234 L CA -0.100 54.812 54.840 0.120 0.000 0.980 234 L CB 0.220 42.395 42.059 0.194 0.000 1.299 234 L HN -0.022 nan 8.230 nan 0.000 0.535 235 K N 1.068 121.457 120.400 -0.020 0.000 2.147 235 K HA -0.147 4.162 4.320 -0.017 0.000 0.205 235 K C 1.817 178.405 176.600 -0.020 0.000 1.049 235 K CA 1.213 57.492 56.287 -0.014 0.000 0.936 235 K CB 0.232 32.675 32.500 -0.095 0.000 0.722 235 K HN 0.231 nan 8.250 nan 0.000 0.446 236 K N -0.569 119.807 120.400 -0.041 0.000 2.097 236 K HA -0.204 4.106 4.320 -0.017 0.000 0.206 236 K C 1.796 178.411 176.600 0.025 0.000 1.049 236 K CA 1.681 57.955 56.287 -0.021 0.000 0.933 236 K CB -0.257 32.234 32.500 -0.015 0.000 0.717 236 K HN 0.322 nan 8.250 nan 0.000 0.442 237 W N 1.846 123.117 121.300 -0.048 0.000 2.381 237 W HA -0.095 4.556 4.660 -0.015 0.000 0.301 237 W C 1.521 177.992 176.519 -0.081 0.000 1.205 237 W CA 1.088 58.398 57.345 -0.060 0.000 1.285 237 W CB -0.213 29.234 29.460 -0.022 0.000 1.133 237 W HN -0.104 nan 8.180 nan 0.000 0.521 238 I N 0.581 121.079 120.570 -0.119 0.000 2.163 238 I HA -0.363 3.796 4.170 -0.017 0.000 0.243 238 I C 2.518 178.347 176.117 -0.480 0.000 1.085 238 I CA 1.974 63.043 61.300 -0.386 0.000 1.347 238 I CB -0.830 37.122 38.000 -0.080 0.000 1.044 238 I HN 0.073 nan 8.210 nan 0.000 0.408 239 Q N 1.472 121.096 119.800 -0.294 0.000 2.084 239 Q HA -0.242 4.088 4.340 -0.017 0.000 0.202 239 Q C 2.097 177.898 176.000 -0.331 0.000 0.978 239 Q CA 1.817 57.455 55.803 -0.275 0.000 0.844 239 Q CB -0.234 28.410 28.738 -0.157 0.000 0.898 239 Q HN 0.327 nan 8.270 nan 0.000 0.426 240 K N -0.916 119.284 120.400 -0.332 0.000 2.026 240 K HA -0.128 4.182 4.320 -0.017 0.000 0.208 240 K C 1.839 178.176 176.600 -0.438 0.000 1.048 240 K CA 1.576 57.669 56.287 -0.323 0.000 0.929 240 K CB -0.123 32.228 32.500 -0.249 0.000 0.713 240 K HN 0.155 nan 8.250 nan 0.000 0.439 241 V N 1.692 121.226 119.914 -0.635 0.000 2.295 241 V HA -0.262 3.848 4.120 -0.017 0.000 0.246 241 V C 2.327 178.072 176.094 -0.581 0.000 1.049 241 V CA 1.864 63.791 62.300 -0.622 0.000 1.024 241 V CB -0.333 30.898 31.823 -0.986 0.000 0.648 241 V HN 0.339 nan 8.190 nan 0.000 0.447 242 I N 0.042 120.148 120.570 -0.773 0.000 2.286 242 I HA -0.212 3.947 4.170 -0.017 0.000 0.248 242 I C 2.257 178.156 176.117 -0.365 0.000 1.115 242 I CA 1.492 62.320 61.300 -0.786 0.000 1.392 242 I CB -0.522 36.940 38.000 -0.896 0.000 1.065 242 I HN 0.347 nan 8.210 nan 0.000 0.418 243 D N 0.318 120.520 120.400 -0.331 0.000 2.144 243 D HA -0.227 4.402 4.640 -0.017 0.000 0.200 243 D C 2.074 178.230 176.300 -0.240 0.000 0.978 243 D CA 1.209 55.073 54.000 -0.227 0.000 0.833 243 D CB -0.180 40.498 40.800 -0.204 0.000 0.961 243 D HN 0.452 nan 8.370 nan 0.000 0.470 244 Q N -0.685 118.887 119.800 -0.380 0.000 2.137 244 Q HA -0.073 4.257 4.340 -0.017 0.000 0.198 244 Q C 0.285 175.910 176.000 -0.625 0.000 0.960 244 Q CA 0.794 56.250 55.803 -0.578 0.000 0.847 244 Q CB 0.161 28.370 28.738 -0.881 0.000 0.915 244 Q HN 0.135 nan 8.270 nan 0.000 0.448 245 F N -0.018 119.898 119.950 -0.057 0.000 2.942 245 F HA 0.557 5.072 4.527 -0.020 0.000 0.324 245 F C 0.401 176.343 175.800 0.236 0.000 1.265 245 F CA -0.065 57.988 58.000 0.088 0.000 1.255 245 F CB 1.242 40.297 39.000 0.091 0.000 1.048 245 F HN 0.074 nan 8.300 nan 0.000 0.512 246 G N 0.000 108.948 108.800 0.247 0.000 5.446 246 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 246 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 246 G CA 0.000 nan 45.100 nan 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925