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 2wka_1_A DATA FIRST_RESID 4 DATA SEQUENCE PQLPDFIQNK IDHYIENYFD INKNGKHLVL GKQASPDDII LQSNDYLALA DATA SEQUENCE NHPLIKARLA KSLLEEQQSL FMSASFLQND YDKPMIEKRL AKFTGFDECL DATA SEQUENCE LSQSGWNANV GLLQTICQPN TNVYIDFFAH MSLWEGARYA NAQAHPFMHN DATA SEQUENCE NCDHLRMLIQ RHGPGIIVVD SIYSTLGTIA PLAELVNISK EFGCALLVDE DATA SEQUENCE SHSLGTHGPN GAGLLAELGL TREVHFMTAS LAKTFAYRAG AIWCNNEVNR DATA SEQUENCE CVPFISYPAI FSSTLLPYEA AGLETTLEII ESADNRRQHL DRMARKLRIG DATA SEQUENCE LSQLGLTIRS ESQIIGLETG DERNTEKVRD YLESNGVFGS VFCRPATSKN DATA SEQUENCE KNIIRLSLNS DVNDEQIAKI IEVCSDAVNY GDFYFR 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.284 177.300 -0.026 0.000 1.155 4 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 4 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 5 Q N 2.269 122.053 119.800 -0.026 0.000 2.295 5 Q HA 0.509 4.850 4.340 0.001 0.000 0.259 5 Q C 0.146 176.113 176.000 -0.056 0.000 0.976 5 Q CA -0.429 55.354 55.803 -0.034 0.000 0.923 5 Q CB 0.390 29.113 28.738 -0.024 0.000 1.185 5 Q HN 0.584 nan 8.270 nan 0.000 0.410 6 L N 4.200 125.375 121.223 -0.080 0.000 2.514 6 L HA 0.202 4.543 4.340 0.001 0.000 0.280 6 L C -1.500 175.273 176.870 -0.161 0.000 1.223 6 L CA -1.297 53.459 54.840 -0.140 0.000 0.864 6 L CB 0.753 42.719 42.059 -0.155 0.000 1.118 6 L HN 0.660 nan 8.230 nan 0.000 0.494 7 P HA 0.022 nan 4.420 nan 0.000 0.272 7 P C -0.290 176.848 177.300 -0.269 0.000 1.223 7 P CA -0.378 62.586 63.100 -0.228 0.000 0.784 7 P CB 0.724 32.238 31.700 -0.309 0.000 0.923 8 D N 1.037 121.403 120.400 -0.057 0.000 2.221 8 D HA -0.151 4.490 4.640 0.001 0.000 0.204 8 D C 1.621 177.927 176.300 0.009 0.000 0.982 8 D CA 1.255 55.250 54.000 -0.008 0.000 0.857 8 D CB -0.492 40.342 40.800 0.057 0.000 0.934 8 D HN 0.518 nan 8.370 nan 0.000 0.475 9 F N -0.240 119.715 119.950 0.007 0.000 2.293 9 F HA 0.022 4.550 4.527 0.001 0.000 0.300 9 F C 1.984 177.785 175.800 0.002 0.000 1.086 9 F CA 0.660 58.662 58.000 0.003 0.000 1.375 9 F CB -0.656 38.342 39.000 -0.004 0.000 1.045 9 F HN -0.080 nan 8.300 nan 0.000 0.516 10 I N -0.324 119.919 120.570 -0.546 0.000 2.731 10 I HA -0.065 4.106 4.170 0.001 0.000 0.260 10 I C 2.422 178.441 176.117 -0.163 0.000 1.138 10 I CA 0.563 61.664 61.300 -0.331 0.000 1.461 10 I CB -0.489 37.236 38.000 -0.459 0.000 1.128 10 I HN 0.145 nan 8.210 nan 0.000 0.438 11 Q N 1.840 121.541 119.800 -0.165 0.000 2.096 11 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 11 Q C 1.851 177.849 176.000 -0.003 0.000 0.982 11 Q CA 1.998 57.755 55.803 -0.076 0.000 0.850 11 Q CB -0.159 28.539 28.738 -0.067 0.000 0.901 11 Q HN 0.391 nan 8.270 nan 0.000 0.422 12 N N -0.009 118.713 118.700 0.036 0.000 2.188 12 N HA -0.125 4.616 4.740 0.001 0.000 0.184 12 N C 1.350 176.999 175.510 0.232 0.000 1.018 12 N CA 1.113 54.254 53.050 0.153 0.000 0.858 12 N CB -0.280 38.305 38.487 0.162 0.000 0.989 12 N HN 0.308 nan 8.380 nan 0.000 0.426 13 K N 0.655 121.119 120.400 0.106 0.000 2.026 13 K HA -0.063 4.257 4.320 0.001 0.000 0.208 13 K C 1.641 178.299 176.600 0.098 0.000 1.048 13 K CA 0.904 57.243 56.287 0.087 0.000 0.929 13 K CB 0.068 32.581 32.500 0.022 0.000 0.713 13 K HN -0.017 nan 8.250 nan 0.000 0.439 14 I N 2.075 122.670 120.570 0.040 0.000 2.202 14 I HA -0.241 3.929 4.170 0.001 0.000 0.242 14 I C 1.827 177.982 176.117 0.064 0.000 1.091 14 I CA 1.378 62.696 61.300 0.030 0.000 1.368 14 I CB -1.414 36.579 38.000 -0.012 0.000 1.058 14 I HN 0.193 nan 8.210 nan 0.000 0.410 15 D N 0.377 120.803 120.400 0.044 0.000 2.133 15 D HA -0.232 4.408 4.640 0.001 0.000 0.192 15 D C 2.174 178.455 176.300 -0.031 0.000 1.001 15 D CA 1.752 55.746 54.000 -0.010 0.000 0.844 15 D CB -0.480 40.288 40.800 -0.053 0.000 0.944 15 D HN 0.456 nan 8.370 nan 0.000 0.447 16 H N -1.402 117.686 119.070 0.030 0.000 2.357 16 H HA -0.095 4.462 4.556 0.001 0.000 0.301 16 H C 1.812 177.175 175.328 0.057 0.000 1.082 16 H CA 1.402 57.474 56.048 0.038 0.000 1.342 16 H CB -0.257 29.536 29.762 0.051 0.000 1.389 16 H HN 0.191 nan 8.280 nan 0.000 0.511 17 Y N 0.943 121.280 120.300 0.062 0.000 2.145 17 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 17 Y C 2.136 177.942 175.900 -0.157 0.000 1.145 17 Y CA 1.556 59.634 58.100 -0.036 0.000 1.148 17 Y CB -0.410 37.907 38.460 -0.238 0.000 0.981 17 Y HN 0.115 nan 8.280 nan 0.000 0.507 18 I N 0.709 121.192 120.570 -0.145 0.000 2.151 18 I HA -0.359 3.812 4.170 0.001 0.000 0.243 18 I C 2.477 178.491 176.117 -0.173 0.000 1.080 18 I CA 2.160 63.289 61.300 -0.285 0.000 1.339 18 I CB -0.728 37.259 38.000 -0.021 0.000 1.039 18 I HN 0.437 nan 8.210 nan 0.000 0.409 19 E N 1.091 121.234 120.200 -0.095 0.000 2.077 19 E HA -0.228 4.122 4.350 0.001 0.000 0.193 19 E C 1.696 178.234 176.600 -0.103 0.000 0.989 19 E CA 1.491 57.846 56.400 -0.075 0.000 0.800 19 E CB -0.280 29.369 29.700 -0.086 0.000 0.746 19 E HN 0.444 nan 8.360 nan 0.000 0.452 20 N N -1.008 117.616 118.700 -0.126 0.000 2.424 20 N HA -0.003 4.738 4.740 0.001 0.000 0.178 20 N C 0.444 175.676 175.510 -0.463 0.000 1.060 20 N CA 0.781 53.698 53.050 -0.222 0.000 0.901 20 N CB 0.214 38.617 38.487 -0.141 0.000 0.979 20 N HN 0.331 nan 8.380 nan 0.000 0.451 21 Y N -1.895 118.090 120.300 -0.525 0.000 2.452 21 Y HA 0.257 4.807 4.550 0.001 0.000 0.262 21 Y C 1.029 176.851 175.900 -0.130 0.000 1.089 21 Y CA -0.141 57.624 58.100 -0.558 0.000 1.262 21 Y CB 0.372 38.098 38.460 -1.222 0.000 1.236 21 Y HN -0.143 nan 8.280 nan 0.000 0.512 22 F N -0.357 119.543 119.950 -0.084 0.000 2.479 22 F HA 0.115 4.642 4.527 0.001 0.000 0.280 22 F C 1.745 177.514 175.800 -0.052 0.000 0.982 22 F CA 0.066 58.048 58.000 -0.031 0.000 1.276 22 F CB -1.007 38.013 39.000 0.033 0.000 1.137 22 F HN -0.156 nan 8.300 nan 0.000 0.660 23 D N 1.187 121.674 120.400 0.144 0.000 2.149 23 D HA -0.136 4.504 4.640 0.001 0.000 0.198 23 D C 2.063 178.366 176.300 0.006 0.000 0.990 23 D CA 1.427 55.462 54.000 0.058 0.000 0.839 23 D CB -0.489 40.325 40.800 0.022 0.000 0.948 23 D HN 0.298 nan 8.370 nan 0.000 0.460 24 I N -0.560 119.990 120.570 -0.034 0.000 2.657 24 I HA -0.102 4.068 4.170 0.001 0.000 0.261 24 I C 0.177 176.261 176.117 -0.055 0.000 1.212 24 I CA 0.084 61.346 61.300 -0.063 0.000 1.453 24 I CB -0.984 36.947 38.000 -0.116 0.000 1.092 24 I HN -0.185 nan 8.210 nan 0.000 0.452 25 N N 1.966 120.644 118.700 -0.036 0.000 2.456 25 N HA 0.162 4.902 4.740 0.001 0.000 0.288 25 N C 0.807 176.304 175.510 -0.023 0.000 1.059 25 N CA -0.338 52.689 53.050 -0.039 0.000 0.946 25 N CB 1.379 39.841 38.487 -0.042 0.000 1.150 25 N HN 0.180 nan 8.380 nan 0.000 0.479 26 K N 1.185 121.569 120.400 -0.027 0.000 2.097 26 K HA -0.251 4.069 4.320 0.001 0.000 0.214 26 K C 0.987 177.581 176.600 -0.010 0.000 1.052 26 K CA 1.992 58.269 56.287 -0.016 0.000 0.932 26 K CB -0.107 32.383 32.500 -0.016 0.000 0.716 26 K HN 0.589 nan 8.250 nan 0.000 0.455 27 N N -0.498 118.194 118.700 -0.013 0.000 2.398 27 N HA 0.002 4.742 4.740 0.001 0.000 0.188 27 N C 0.971 176.474 175.510 -0.011 0.000 1.122 27 N CA 0.943 53.987 53.050 -0.010 0.000 0.866 27 N CB 0.322 38.802 38.487 -0.011 0.000 0.970 27 N HN 0.300 nan 8.380 nan 0.000 0.462 28 G N -0.476 108.322 108.800 -0.002 0.000 2.168 28 G HA2 -0.335 3.626 3.960 0.001 0.000 0.263 28 G HA3 -0.335 3.626 3.960 0.001 0.000 0.263 28 G C -0.110 174.788 174.900 -0.003 0.000 0.977 28 G CA 0.748 45.858 45.100 0.016 0.000 0.659 28 G HN 0.523 nan 8.290 nan 0.000 0.533 29 K N -0.366 120.010 120.400 -0.039 0.000 2.210 29 K HA 0.431 4.752 4.320 0.001 0.000 0.236 29 K C 0.264 176.841 176.600 -0.038 0.000 1.016 29 K CA -1.023 55.189 56.287 -0.126 0.000 0.913 29 K CB 0.959 33.400 32.500 -0.098 0.000 1.141 29 K HN 0.256 nan 8.250 nan 0.000 0.462 30 H N 1.254 120.215 119.070 -0.180 0.000 2.871 30 H HA -0.057 4.499 4.556 0.001 0.000 0.355 30 H C 1.014 176.369 175.328 0.044 0.000 1.092 30 H CA 0.156 56.259 56.048 0.092 0.000 1.420 30 H CB 1.008 30.854 29.762 0.140 0.000 1.400 30 H HN 0.434 nan 8.280 nan 0.000 0.604 31 L N 5.760 126.827 121.223 -0.260 0.000 2.129 31 L HA -0.210 4.130 4.340 0.001 0.000 0.212 31 L C 2.510 179.435 176.870 0.092 0.000 1.087 31 L CA 1.940 56.722 54.840 -0.096 0.000 0.757 31 L CB -0.797 41.145 42.059 -0.197 0.000 0.896 31 L HN 0.649 nan 8.230 nan 0.000 0.434 32 V N -3.791 116.329 119.914 0.343 0.000 3.305 32 V HA 0.024 4.144 4.120 0.001 0.000 0.269 32 V C 0.740 176.898 176.094 0.107 0.000 1.157 32 V CA 0.114 62.526 62.300 0.187 0.000 1.157 32 V CB -0.833 31.069 31.823 0.131 0.000 0.772 32 V HN 0.115 nan 8.190 nan 0.000 0.498 33 L N 2.213 123.499 121.223 0.105 0.000 2.264 33 L HA 0.827 5.167 4.340 0.001 0.000 0.287 33 L C 0.802 177.696 176.870 0.041 0.000 1.039 33 L CA 0.444 55.315 54.840 0.052 0.000 0.829 33 L CB 0.331 42.399 42.059 0.016 0.000 1.211 33 L HN 0.254 nan 8.230 nan 0.000 0.427 34 G N 3.275 112.111 108.800 0.061 0.000 2.945 34 G HA2 0.364 4.325 3.960 0.001 0.000 0.156 34 G HA3 0.364 4.325 3.960 0.001 0.000 0.156 34 G C -0.204 174.747 174.900 0.084 0.000 1.375 34 G CA -0.462 44.673 45.100 0.058 0.000 1.039 34 G HN 0.529 nan 8.290 nan 0.000 0.586 35 K N -0.231 120.250 120.400 0.135 0.000 2.090 35 K HA 0.400 4.720 4.320 0.001 0.000 0.250 35 K C -0.276 176.445 176.600 0.202 0.000 1.004 35 K CA -0.529 55.847 56.287 0.149 0.000 0.919 35 K CB 1.372 33.962 32.500 0.150 0.000 1.045 35 K HN 0.399 nan 8.250 nan 0.000 0.471 36 Q N 0.823 120.682 119.800 0.098 0.000 2.296 36 Q HA 0.237 4.578 4.340 0.001 0.000 0.262 36 Q C -0.656 175.310 176.000 -0.058 0.000 0.981 36 Q CA -0.436 55.374 55.803 0.011 0.000 0.905 36 Q CB 1.115 29.846 28.738 -0.011 0.000 1.186 36 Q HN 0.695 nan 8.270 nan 0.000 0.399 37 A N 3.230 125.853 122.820 -0.328 0.000 2.280 37 A HA 0.566 4.887 4.320 0.001 0.000 0.268 37 A C -0.433 176.973 177.584 -0.297 0.000 1.111 37 A CA -0.355 51.285 52.037 -0.661 0.000 0.814 37 A CB 0.894 19.069 19.000 -1.377 0.000 1.093 37 A HN 0.784 nan 8.150 nan 0.000 0.498 38 S N -0.487 115.070 115.700 -0.238 0.000 2.677 38 S HA 0.548 5.019 4.470 0.001 0.000 0.304 38 S C -2.055 172.484 174.600 -0.101 0.000 1.108 38 S CA -0.889 57.244 58.200 -0.111 0.000 0.944 38 S CB 1.428 64.605 63.200 -0.037 0.000 1.127 38 S HN 0.511 nan 8.310 nan 0.000 0.511 39 P HA -0.085 nan 4.420 nan 0.000 0.216 39 P C 0.067 177.352 177.300 -0.024 0.000 1.153 39 P CA 1.317 64.392 63.100 -0.041 0.000 0.858 39 P CB 0.049 31.735 31.700 -0.024 0.000 0.789 40 D N -1.859 118.535 120.400 -0.010 0.000 2.349 40 D HA -0.005 4.635 4.640 0.001 0.000 0.215 40 D C 0.227 176.545 176.300 0.030 0.000 1.016 40 D CA 0.371 54.378 54.000 0.012 0.000 0.870 40 D CB -0.445 40.366 40.800 0.018 0.000 0.917 40 D HN 0.137 nan 8.370 nan 0.000 0.524 41 D N 0.273 120.688 120.400 0.023 0.000 2.400 41 D HA 0.048 4.688 4.640 0.001 0.000 0.238 41 D C 0.517 176.866 176.300 0.082 0.000 1.157 41 D CA 0.175 54.226 54.000 0.084 0.000 0.889 41 D CB 0.996 41.822 40.800 0.042 0.000 1.199 41 D HN 0.091 nan 8.370 nan 0.000 0.436 42 I N 2.914 123.574 120.570 0.151 0.000 2.291 42 I HA 0.091 4.261 4.170 0.001 0.000 0.292 42 I C -0.150 176.068 176.117 0.170 0.000 1.064 42 I CA -0.585 60.792 61.300 0.128 0.000 1.269 42 I CB 0.387 38.456 38.000 0.115 0.000 1.418 42 I HN 0.021 nan 8.210 nan 0.000 0.485 43 I N 7.965 128.600 120.570 0.109 0.000 2.331 43 I HA 0.232 4.402 4.170 0.001 0.000 0.292 43 I C 0.099 176.289 176.117 0.122 0.000 0.998 43 I CA -0.078 61.294 61.300 0.118 0.000 1.267 43 I CB 0.952 38.970 38.000 0.030 0.000 1.386 43 I HN 0.397 nan 8.210 nan 0.000 0.476 44 L N 6.758 128.072 121.223 0.151 0.000 2.732 44 L HA 0.414 4.754 4.340 0.001 0.000 0.246 44 L C 0.613 177.574 176.870 0.152 0.000 1.407 44 L CA 0.113 55.036 54.840 0.140 0.000 0.861 44 L CB -0.014 42.124 42.059 0.131 0.000 1.161 44 L HN 0.669 nan 8.230 nan 0.000 0.510 45 Q N -1.157 118.726 119.800 0.137 0.000 2.288 45 Q HA 0.219 4.560 4.340 0.001 0.000 0.256 45 Q C 0.610 176.681 176.000 0.119 0.000 0.835 45 Q CA -0.096 55.793 55.803 0.143 0.000 0.958 45 Q CB 1.414 30.228 28.738 0.127 0.000 1.125 45 Q HN 0.384 nan 8.270 nan 0.000 0.513 46 S N 1.148 116.897 115.700 0.082 0.000 2.562 46 S HA 0.207 4.678 4.470 0.001 0.000 0.275 46 S C 0.560 175.137 174.600 -0.038 0.000 1.281 46 S CA -0.471 57.746 58.200 0.030 0.000 1.045 46 S CB 0.455 63.665 63.200 0.017 0.000 0.962 46 S HN 0.236 nan 8.310 nan 0.000 0.503 47 N N 2.242 120.854 118.700 -0.146 0.000 2.322 47 N HA -0.007 4.733 4.740 0.001 0.000 0.194 47 N C -0.409 174.663 175.510 -0.729 0.000 1.126 47 N CA 0.066 52.798 53.050 -0.529 0.000 0.845 47 N CB 0.088 38.398 38.487 -0.295 0.000 0.976 47 N HN 0.554 nan 8.380 nan 0.000 0.475 48 D N 0.540 120.761 120.400 -0.298 0.000 2.545 48 D HA -0.040 4.600 4.640 0.001 0.000 0.227 48 D C 0.679 176.941 176.300 -0.063 0.000 1.150 48 D CA -0.324 53.590 54.000 -0.143 0.000 1.046 48 D CB -0.185 40.596 40.800 -0.032 0.000 1.098 48 D HN 0.068 nan 8.370 nan 0.000 0.502 49 Y N 1.219 121.578 120.300 0.099 0.000 2.256 49 Y HA -0.086 4.465 4.550 0.001 0.000 0.288 49 Y C 1.842 177.787 175.900 0.076 0.000 1.155 49 Y CA 0.833 58.991 58.100 0.097 0.000 1.203 49 Y CB -0.158 38.373 38.460 0.117 0.000 0.980 49 Y HN 0.362 nan 8.280 nan 0.000 0.530 50 L N -0.525 120.814 121.223 0.193 0.000 2.872 50 L HA 0.423 4.763 4.340 0.001 0.000 0.245 50 L C 0.919 177.850 176.870 0.102 0.000 1.211 50 L CA 0.050 54.968 54.840 0.129 0.000 1.013 50 L CB -0.451 41.658 42.059 0.084 0.000 1.326 50 L HN 0.142 nan 8.230 nan 0.000 0.525 51 A N 0.591 123.470 122.820 0.098 0.000 2.610 51 A HA -0.206 4.115 4.320 0.001 0.000 0.299 51 A C 0.949 178.586 177.584 0.089 0.000 1.487 51 A CA 0.811 52.898 52.037 0.084 0.000 0.743 51 A CB -1.878 17.174 19.000 0.087 0.000 1.070 51 A HN 0.499 nan 8.150 nan 0.000 0.439 52 L N -1.439 119.832 121.223 0.080 0.000 2.616 52 L HA 0.156 4.496 4.340 0.001 0.000 0.229 52 L C 2.601 179.537 176.870 0.110 0.000 1.110 52 L CA 0.664 55.565 54.840 0.102 0.000 0.884 52 L CB -0.350 41.726 42.059 0.027 0.000 1.115 52 L HN 0.693 nan 8.230 nan 0.000 0.481 53 A N 0.501 123.370 122.820 0.081 0.000 1.958 53 A HA -0.236 4.085 4.320 0.001 0.000 0.221 53 A C 1.745 179.382 177.584 0.088 0.000 1.178 53 A CA 1.819 53.904 52.037 0.079 0.000 0.642 53 A CB -0.414 18.617 19.000 0.052 0.000 0.816 53 A HN 0.474 nan 8.150 nan 0.000 0.453 54 N N -0.910 117.839 118.700 0.082 0.000 2.321 54 N HA 0.015 4.756 4.740 0.001 0.000 0.242 54 N C -0.479 175.073 175.510 0.071 0.000 1.141 54 N CA -0.129 52.960 53.050 0.065 0.000 0.864 54 N CB 0.011 38.517 38.487 0.032 0.000 1.100 54 N HN 0.530 nan 8.380 nan 0.000 0.510 55 H N 2.510 121.593 119.070 0.022 0.000 2.929 55 H HA 0.052 4.609 4.556 0.001 0.000 0.317 55 H C -1.439 173.899 175.328 0.016 0.000 1.031 55 H CA -0.651 55.406 56.048 0.014 0.000 1.466 55 H CB 1.591 31.358 29.762 0.008 0.000 1.482 55 H HN 0.163 nan 8.280 nan 0.000 0.561 56 P HA -0.154 nan 4.420 nan 0.000 0.219 56 P C 1.746 179.116 177.300 0.118 0.000 1.150 56 P CA 0.371 63.483 63.100 0.020 0.000 0.814 56 P CB 0.477 32.141 31.700 -0.060 0.000 0.787 57 L N -0.425 120.958 121.223 0.266 0.000 2.093 57 L HA -0.063 4.277 4.340 0.001 0.000 0.208 57 L C 2.520 179.474 176.870 0.141 0.000 1.085 57 L CA 1.506 56.474 54.840 0.214 0.000 0.755 57 L CB -1.141 41.074 42.059 0.259 0.000 0.904 57 L HN -0.189 nan 8.230 nan 0.000 0.435 58 I N -0.912 119.760 120.570 0.170 0.000 2.202 58 I HA -0.309 3.861 4.170 0.001 0.000 0.242 58 I C 2.342 178.510 176.117 0.085 0.000 1.091 58 I CA 1.225 62.567 61.300 0.071 0.000 1.368 58 I CB -0.316 37.713 38.000 0.049 0.000 1.058 58 I HN 0.205 nan 8.210 nan 0.000 0.410 59 K N 0.961 121.423 120.400 0.104 0.000 2.057 59 K HA -0.141 4.179 4.320 0.001 0.000 0.207 59 K C 2.273 178.912 176.600 0.065 0.000 1.049 59 K CA 1.533 57.871 56.287 0.085 0.000 0.931 59 K CB -0.319 32.225 32.500 0.073 0.000 0.714 59 K HN 0.300 nan 8.250 nan 0.000 0.440 60 A N 1.963 124.818 122.820 0.059 0.000 1.902 60 A HA -0.173 4.147 4.320 0.001 0.000 0.217 60 A C 2.039 179.646 177.584 0.037 0.000 1.181 60 A CA 1.318 53.380 52.037 0.042 0.000 0.623 60 A CB -0.286 18.738 19.000 0.039 0.000 0.818 60 A HN 0.141 nan 8.150 nan 0.000 0.443 61 R N -0.258 120.266 120.500 0.041 0.000 2.090 61 R HA 0.068 4.408 4.340 0.001 0.000 0.228 61 R C 2.055 178.381 176.300 0.043 0.000 1.110 61 R CA 0.847 56.966 56.100 0.032 0.000 0.973 61 R CB -1.291 29.021 30.300 0.020 0.000 0.869 61 R HN 0.555 nan 8.270 nan 0.000 0.440 62 L N 0.636 121.895 121.223 0.060 0.000 1.994 62 L HA -0.131 4.209 4.340 0.001 0.000 0.208 62 L C 2.537 179.448 176.870 0.068 0.000 1.071 62 L CA 1.496 56.398 54.840 0.102 0.000 0.745 62 L CB -0.580 41.562 42.059 0.139 0.000 0.892 62 L HN 0.191 nan 8.230 nan 0.000 0.431 63 A N -0.227 122.616 122.820 0.039 0.000 1.908 63 A HA -0.290 4.031 4.320 0.001 0.000 0.218 63 A C 2.319 179.892 177.584 -0.018 0.000 1.181 63 A CA 2.116 54.152 52.037 -0.002 0.000 0.627 63 A CB -0.500 18.505 19.000 0.007 0.000 0.818 63 A HN 0.359 nan 8.150 nan 0.000 0.445 64 K N 0.257 120.659 120.400 0.003 0.000 1.978 64 K HA -0.191 4.129 4.320 0.001 0.000 0.214 64 K C 2.305 178.904 176.600 -0.003 0.000 1.049 64 K CA 2.147 58.434 56.287 0.001 0.000 0.939 64 K CB -0.268 32.239 32.500 0.012 0.000 0.721 64 K HN 0.601 nan 8.250 nan 0.000 0.441 65 S N 1.550 117.261 115.700 0.019 0.000 2.419 65 S HA -0.159 4.311 4.470 0.001 0.000 0.233 65 S C 2.022 176.620 174.600 -0.003 0.000 1.016 65 S CA 1.126 59.348 58.200 0.037 0.000 0.974 65 S CB -0.602 62.650 63.200 0.086 0.000 0.786 65 S HN 0.465 nan 8.310 nan 0.000 0.492 66 L N 0.848 122.008 121.223 -0.105 0.000 2.093 66 L HA 0.039 4.380 4.340 0.001 0.000 0.208 66 L C 2.141 178.893 176.870 -0.197 0.000 1.085 66 L CA 1.508 56.132 54.840 -0.360 0.000 0.755 66 L CB -0.359 41.400 42.059 -0.500 0.000 0.904 66 L HN 0.339 nan 8.230 nan 0.000 0.435 67 L N -0.177 120.982 121.223 -0.106 0.000 2.291 67 L HA -0.146 4.195 4.340 0.001 0.000 0.214 67 L C 2.225 179.073 176.870 -0.037 0.000 1.120 67 L CA 0.712 55.514 54.840 -0.064 0.000 0.799 67 L CB -0.331 41.704 42.059 -0.041 0.000 0.925 67 L HN 0.309 nan 8.230 nan 0.000 0.446 68 E N 0.040 120.224 120.200 -0.025 0.000 2.401 68 E HA -0.165 4.185 4.350 0.001 0.000 0.199 68 E C 0.567 177.168 176.600 0.002 0.000 1.023 68 E CA 0.511 56.909 56.400 -0.004 0.000 0.859 68 E CB 0.308 30.013 29.700 0.009 0.000 0.780 68 E HN 0.382 nan 8.360 nan 0.000 0.523 69 E N -0.102 120.094 120.200 -0.006 0.000 6.038 69 E HA -0.170 4.180 4.350 0.001 0.000 0.553 69 E C -1.683 174.941 176.600 0.040 0.000 1.417 69 E CA 0.143 56.551 56.400 0.012 0.000 3.049 69 E CB -0.896 28.815 29.700 0.019 0.000 0.783 69 E HN 0.063 nan 8.360 nan 0.000 0.263 70 Q N 1.384 121.219 119.800 0.057 0.000 2.310 70 Q HA 0.655 4.995 4.340 0.001 0.000 0.270 70 Q C -0.752 175.292 176.000 0.073 0.000 1.025 70 Q CA -0.654 55.203 55.803 0.091 0.000 0.772 70 Q CB 2.018 30.827 28.738 0.119 0.000 1.253 70 Q HN 0.418 nan 8.270 nan 0.000 0.450 71 Q N 1.151 120.990 119.800 0.066 0.000 2.288 71 Q HA 0.270 4.611 4.340 0.001 0.000 0.254 71 Q C -0.531 175.514 176.000 0.076 0.000 0.932 71 Q CA -0.336 55.499 55.803 0.054 0.000 0.902 71 Q CB 1.360 30.116 28.738 0.030 0.000 1.203 71 Q HN 0.750 nan 8.270 nan 0.000 0.415 72 S N 4.310 120.071 115.700 0.103 0.000 3.530 72 S HA 0.205 4.675 4.470 0.001 0.000 0.279 72 S C 0.031 174.701 174.600 0.116 0.000 1.280 72 S CA -0.359 57.957 58.200 0.193 0.000 0.946 72 S CB -0.398 62.919 63.200 0.195 0.000 1.501 72 S HN 0.507 nan 8.310 nan 0.000 0.498 73 L N 5.019 126.201 121.223 -0.068 0.000 3.029 73 L HA 0.364 4.704 4.340 0.001 0.000 0.231 73 L C -0.866 175.822 176.870 -0.303 0.000 1.327 73 L CA -0.249 54.503 54.840 -0.145 0.000 1.166 73 L CB -0.347 41.617 42.059 -0.160 0.000 1.532 73 L HN 0.545 nan 8.230 nan 0.000 0.473 74 F N 2.823 122.796 119.950 0.038 0.000 2.451 74 F HA 0.432 4.960 4.527 0.001 0.000 0.356 74 F C 0.581 176.408 175.800 0.046 0.000 1.178 74 F CA -0.304 57.719 58.000 0.039 0.000 1.210 74 F CB 0.209 39.230 39.000 0.035 0.000 1.504 74 F HN 0.226 nan 8.300 nan 0.000 0.598 75 M N -0.602 119.072 119.600 0.125 0.000 3.012 75 M HA 0.377 4.858 4.480 0.001 0.000 0.272 75 M C -0.905 175.480 176.300 0.142 0.000 1.187 75 M CA -0.970 54.427 55.300 0.161 0.000 0.813 75 M CB 1.489 34.184 32.600 0.160 0.000 1.626 75 M HN -0.036 nan 8.290 nan 0.000 0.507 76 S N 0.455 116.279 115.700 0.207 0.000 2.560 76 S HA 0.452 4.922 4.470 0.001 0.000 0.284 76 S C 1.150 175.743 174.600 -0.011 0.000 1.327 76 S CA 0.489 58.711 58.200 0.036 0.000 1.055 76 S CB 1.008 64.132 63.200 -0.127 0.000 0.868 76 S HN 0.920 nan 8.310 nan 0.000 0.506 77 A N 4.283 127.036 122.820 -0.111 0.000 2.178 77 A HA 0.019 4.339 4.320 0.001 0.000 0.218 77 A C 2.276 179.715 177.584 -0.243 0.000 1.157 77 A CA 1.586 53.534 52.037 -0.149 0.000 0.689 77 A CB -0.856 18.040 19.000 -0.173 0.000 0.787 77 A HN 0.836 nan 8.150 nan 0.000 0.465 78 S N -0.509 114.967 115.700 -0.374 0.000 2.383 78 S HA -0.123 4.347 4.470 0.001 0.000 0.229 78 S C 1.207 175.633 174.600 -0.290 0.000 1.030 78 S CA 1.344 59.243 58.200 -0.502 0.000 1.002 78 S CB -0.461 62.364 63.200 -0.624 0.000 0.829 78 S HN 0.628 nan 8.310 nan 0.000 0.467 79 F N 0.727 120.660 119.950 -0.029 0.000 2.780 79 F HA 0.277 4.805 4.527 0.001 0.000 0.299 79 F C 1.024 176.814 175.800 -0.016 0.000 1.146 79 F CA 0.314 58.319 58.000 0.008 0.000 1.428 79 F CB -0.260 38.741 39.000 0.001 0.000 1.115 79 F HN 0.084 nan 8.300 nan 0.000 0.583 80 L N 0.111 121.372 121.223 0.064 0.000 3.154 80 L HA 0.224 4.564 4.340 0.001 0.000 0.266 80 L C 1.133 177.955 176.870 -0.081 0.000 1.300 80 L CA -0.032 54.805 54.840 -0.005 0.000 1.028 80 L CB 0.071 42.116 42.059 -0.022 0.000 1.412 80 L HN -0.051 nan 8.230 nan 0.000 0.564 81 Q N -0.449 119.316 119.800 -0.060 0.000 2.282 81 Q HA 0.211 4.551 4.340 0.001 0.000 0.206 81 Q C 0.196 176.141 176.000 -0.091 0.000 0.878 81 Q CA 0.055 55.818 55.803 -0.066 0.000 0.944 81 Q CB 0.351 29.100 28.738 0.019 0.000 1.100 81 Q HN 0.394 nan 8.270 nan 0.000 0.509 82 N N 2.718 121.294 118.700 -0.206 0.000 2.454 82 N HA -0.078 4.663 4.740 0.001 0.000 0.254 82 N C 0.792 176.030 175.510 -0.454 0.000 1.228 82 N CA 0.336 53.137 53.050 -0.414 0.000 0.900 82 N CB 0.885 38.864 38.487 -0.846 0.000 1.089 82 N HN 0.171 nan 8.380 nan 0.000 0.449 83 D N 1.778 122.003 120.400 -0.292 0.000 2.158 83 D HA -0.275 4.366 4.640 0.001 0.000 0.197 83 D C 1.495 177.724 176.300 -0.117 0.000 0.995 83 D CA 1.765 55.680 54.000 -0.142 0.000 0.846 83 D CB -0.750 40.030 40.800 -0.034 0.000 0.941 83 D HN 0.821 nan 8.370 nan 0.000 0.456 84 Y N -1.056 119.253 120.300 0.015 0.000 2.571 84 Y HA 0.149 4.700 4.550 0.001 0.000 0.294 84 Y C 1.083 176.987 175.900 0.005 0.000 1.141 84 Y CA 0.667 58.773 58.100 0.010 0.000 1.308 84 Y CB -0.351 38.116 38.460 0.012 0.000 1.002 84 Y HN -0.165 nan 8.280 nan 0.000 0.551 85 D N 0.556 120.870 120.400 -0.144 0.000 2.354 85 D HA 0.047 4.688 4.640 0.001 0.000 0.209 85 D C 0.033 176.303 176.300 -0.050 0.000 1.015 85 D CA 0.340 54.323 54.000 -0.029 0.000 0.867 85 D CB 0.148 40.898 40.800 -0.083 0.000 0.933 85 D HN 0.374 nan 8.370 nan 0.000 0.520 86 K N 2.291 122.646 120.400 -0.076 0.000 2.298 86 K HA 0.213 4.533 4.320 0.001 0.000 0.280 86 K C -2.284 174.287 176.600 -0.048 0.000 1.032 86 K CA -1.314 54.929 56.287 -0.073 0.000 0.958 86 K CB 0.929 33.379 32.500 -0.083 0.000 0.978 86 K HN -0.031 nan 8.250 nan 0.000 0.472 87 P HA 0.005 nan 4.420 nan 0.000 0.279 87 P C 0.217 177.489 177.300 -0.047 0.000 1.239 87 P CA -0.197 62.870 63.100 -0.055 0.000 0.789 87 P CB 0.915 32.566 31.700 -0.081 0.000 0.933 88 M N 2.388 121.971 119.600 -0.028 0.000 2.267 88 M HA -0.163 4.317 4.480 0.001 0.000 0.263 88 M C 1.556 177.842 176.300 -0.024 0.000 1.063 88 M CA 1.464 56.755 55.300 -0.016 0.000 1.090 88 M CB -0.411 32.187 32.600 -0.003 0.000 1.392 88 M HN 0.257 nan 8.290 nan 0.000 0.422 89 I N 1.066 121.608 120.570 -0.047 0.000 2.423 89 I HA -0.277 3.893 4.170 0.001 0.000 0.254 89 I C 1.736 177.816 176.117 -0.062 0.000 1.151 89 I CA 1.794 63.060 61.300 -0.057 0.000 1.421 89 I CB -0.252 37.691 38.000 -0.095 0.000 1.079 89 I HN 0.369 nan 8.210 nan 0.000 0.431 90 E N -0.206 119.945 120.200 -0.082 0.000 2.046 90 E HA -0.216 4.135 4.350 0.001 0.000 0.190 90 E C 2.026 178.607 176.600 -0.031 0.000 0.982 90 E CA 0.869 57.204 56.400 -0.108 0.000 0.800 90 E CB -0.063 29.558 29.700 -0.132 0.000 0.756 90 E HN 0.223 nan 8.360 nan 0.000 0.449 91 K N 0.659 121.058 120.400 -0.000 0.000 2.097 91 K HA -0.056 4.264 4.320 0.001 0.000 0.206 91 K C 1.992 178.645 176.600 0.087 0.000 1.049 91 K CA 0.973 57.286 56.287 0.044 0.000 0.933 91 K CB -0.075 32.446 32.500 0.034 0.000 0.717 91 K HN -0.052 nan 8.250 nan 0.000 0.442 92 R N 0.306 120.851 120.500 0.074 0.000 2.066 92 R HA 0.018 4.359 4.340 0.001 0.000 0.232 92 R C 2.375 178.798 176.300 0.205 0.000 1.131 92 R CA 1.038 57.203 56.100 0.109 0.000 0.955 92 R CB -0.894 29.441 30.300 0.058 0.000 0.851 92 R HN 0.235 nan 8.270 nan 0.000 0.432 93 L N 0.339 121.684 121.223 0.204 0.000 2.131 93 L HA -0.134 4.206 4.340 0.001 0.000 0.210 93 L C 2.579 179.830 176.870 0.634 0.000 1.092 93 L CA 1.212 56.303 54.840 0.419 0.000 0.759 93 L CB -0.592 41.626 42.059 0.266 0.000 0.903 93 L HN 0.154 nan 8.230 nan 0.000 0.435 94 A N 0.349 123.418 122.820 0.416 0.000 1.845 94 A HA -0.274 4.046 4.320 0.001 0.000 0.215 94 A C 2.380 180.176 177.584 0.354 0.000 1.195 94 A CA 2.054 54.358 52.037 0.445 0.000 0.616 94 A CB -0.538 18.619 19.000 0.261 0.000 0.832 94 A HN 0.317 nan 8.150 nan 0.000 0.443 95 K N -1.548 119.010 120.400 0.262 0.000 2.074 95 K HA -0.228 4.093 4.320 0.001 0.000 0.209 95 K C 1.818 178.570 176.600 0.253 0.000 1.048 95 K CA 1.928 58.341 56.287 0.210 0.000 0.926 95 K CB -0.400 32.202 32.500 0.170 0.000 0.713 95 K HN 0.364 nan 8.250 nan 0.000 0.444 96 F N 1.854 121.897 119.950 0.155 0.000 2.065 96 F HA -0.253 4.275 4.527 0.001 0.000 0.298 96 F C 2.350 178.213 175.800 0.105 0.000 1.112 96 F CA 2.435 60.519 58.000 0.140 0.000 1.212 96 F CB -0.971 38.145 39.000 0.194 0.000 0.975 96 F HN 0.237 nan 8.300 nan 0.000 0.476 97 T N -3.042 111.506 114.554 -0.011 0.000 3.067 97 T HA 0.326 4.676 4.350 0.001 0.000 0.257 97 T C 1.763 176.443 174.700 -0.034 0.000 1.105 97 T CA 0.741 62.703 62.100 -0.231 0.000 1.104 97 T CB -0.250 68.365 68.868 -0.420 0.000 0.925 97 T HN 0.810 nan 8.240 nan 0.000 0.498 98 G N 0.559 109.397 108.800 0.063 0.000 2.175 98 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 98 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 98 G C -0.106 174.800 174.900 0.009 0.000 0.982 98 G CA -0.200 44.907 45.100 0.012 0.000 0.641 98 G HN 0.513 nan 8.290 nan 0.000 0.527 99 F N 1.292 121.253 119.950 0.019 0.000 2.406 99 F HA 0.453 4.980 4.527 0.001 0.000 0.327 99 F C 1.626 177.500 175.800 0.123 0.000 1.153 99 F CA -0.046 58.004 58.000 0.084 0.000 1.218 99 F CB 0.631 39.744 39.000 0.189 0.000 1.215 99 F HN -0.096 nan 8.300 nan 0.000 0.570 100 D N 0.299 120.851 120.400 0.252 0.000 2.117 100 D HA -0.078 4.563 4.640 0.001 0.000 0.198 100 D C 0.122 176.535 176.300 0.187 0.000 0.982 100 D CA 1.544 55.642 54.000 0.162 0.000 0.828 100 D CB 0.159 41.020 40.800 0.102 0.000 0.967 100 D HN 0.489 nan 8.370 nan 0.000 0.464 101 E N -1.009 119.335 120.200 0.240 0.000 2.356 101 E HA 0.378 4.728 4.350 0.001 0.000 0.275 101 E C -1.307 175.347 176.600 0.091 0.000 0.904 101 E CA -0.552 55.934 56.400 0.143 0.000 0.757 101 E CB 3.012 32.770 29.700 0.097 0.000 1.232 101 E HN 0.002 nan 8.360 nan 0.000 0.442 102 C N 2.683 121.937 119.300 -0.077 0.000 2.634 102 C HA 0.784 5.245 4.460 0.001 0.000 0.313 102 C C -1.620 173.174 174.990 -0.326 0.000 1.198 102 C CA -0.500 58.284 59.018 -0.390 0.000 1.605 102 C CB 0.700 28.090 27.740 -0.584 0.000 2.196 102 C HN 0.692 nan 8.230 nan 0.000 0.486 103 L N 5.343 126.320 121.223 -0.409 0.000 2.409 103 L HA 0.698 5.038 4.340 0.001 0.000 0.272 103 L C -0.977 175.686 176.870 -0.345 0.000 0.980 103 L CA -0.323 54.337 54.840 -0.300 0.000 0.826 103 L CB 1.553 43.479 42.059 -0.221 0.000 1.268 103 L HN 0.730 nan 8.230 nan 0.000 0.407 104 L N 3.419 124.473 121.223 -0.281 0.000 2.426 104 L HA 0.588 4.928 4.340 0.001 0.000 0.271 104 L C 0.268 177.021 176.870 -0.195 0.000 1.169 104 L CA 0.995 55.685 54.840 -0.251 0.000 0.836 104 L CB 1.231 43.169 42.059 -0.201 0.000 1.112 104 L HN 0.811 nan 8.230 nan 0.000 0.465 105 S N 1.449 117.051 115.700 -0.163 0.000 2.667 105 S HA 0.435 4.906 4.470 0.001 0.000 0.292 105 S C 0.305 174.871 174.600 -0.057 0.000 1.126 105 S CA -0.546 57.593 58.200 -0.102 0.000 0.881 105 S CB 1.647 64.794 63.200 -0.088 0.000 1.132 105 S HN 0.665 nan 8.310 nan 0.000 0.492 106 Q N 0.819 120.607 119.800 -0.019 0.000 2.435 106 Q HA 0.252 4.593 4.340 0.001 0.000 0.207 106 Q C 0.133 176.145 176.000 0.021 0.000 0.956 106 Q CA 0.331 56.134 55.803 0.001 0.000 0.917 106 Q CB 0.277 29.023 28.738 0.013 0.000 0.997 106 Q HN 0.651 nan 8.270 nan 0.000 0.497 107 S N -3.698 112.026 115.700 0.040 0.000 2.611 107 S HA 0.465 4.935 4.470 0.001 0.000 0.270 107 S C 0.685 175.335 174.600 0.083 0.000 1.131 107 S CA -0.614 57.629 58.200 0.070 0.000 0.826 107 S CB 0.503 63.772 63.200 0.116 0.000 1.095 107 S HN 0.069 nan 8.310 nan 0.000 0.461 108 G N 0.613 109.463 108.800 0.083 0.000 2.422 108 G HA2 -0.141 3.819 3.960 0.001 0.000 0.218 108 G HA3 -0.141 3.819 3.960 0.001 0.000 0.218 108 G C 1.128 176.092 174.900 0.107 0.000 1.146 108 G CA 0.952 46.087 45.100 0.058 0.000 0.769 108 G HN 0.745 nan 8.290 nan 0.000 0.547 109 W N 1.975 123.291 121.300 0.026 0.000 2.333 109 W HA -0.134 4.527 4.660 0.000 0.000 0.316 109 W C 1.882 178.438 176.519 0.060 0.000 1.215 109 W CA 1.601 58.994 57.345 0.079 0.000 1.278 109 W CB -0.467 29.059 29.460 0.109 0.000 1.154 109 W HN 0.191 nan 8.180 nan 0.000 0.486 110 N N 0.801 119.710 118.700 0.349 0.000 2.223 110 N HA -0.129 4.611 4.740 0.001 0.000 0.185 110 N C 1.886 177.423 175.510 0.046 0.000 1.016 110 N CA 2.157 55.337 53.050 0.217 0.000 0.863 110 N CB -1.072 37.528 38.487 0.187 0.000 0.983 110 N HN 0.197 nan 8.380 nan 0.000 0.429 111 A N 1.241 124.064 122.820 0.006 0.000 1.902 111 A HA -0.128 4.192 4.320 0.001 0.000 0.217 111 A C 2.069 179.600 177.584 -0.089 0.000 1.181 111 A CA 1.374 53.377 52.037 -0.055 0.000 0.623 111 A CB -0.451 18.512 19.000 -0.061 0.000 0.818 111 A HN 0.206 nan 8.150 nan 0.000 0.443 112 N N 0.096 118.729 118.700 -0.112 0.000 2.106 112 N HA -0.107 4.633 4.740 0.001 0.000 0.188 112 N C 1.729 177.114 175.510 -0.209 0.000 1.029 112 N CA 1.609 54.558 53.050 -0.169 0.000 0.848 112 N CB -0.621 37.745 38.487 -0.202 0.000 1.007 112 N HN 0.234 nan 8.380 nan 0.000 0.423 113 V N 0.749 120.524 119.914 -0.232 0.000 2.343 113 V HA -0.141 3.979 4.120 0.001 0.000 0.247 113 V C 2.361 178.410 176.094 -0.075 0.000 1.051 113 V CA 2.027 64.232 62.300 -0.159 0.000 1.036 113 V CB -1.164 30.644 31.823 -0.025 0.000 0.654 113 V HN 0.355 nan 8.190 nan 0.000 0.451 114 G N -0.285 108.481 108.800 -0.056 0.000 2.404 114 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 114 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 114 G C 1.561 176.393 174.900 -0.114 0.000 1.174 114 G CA 1.035 46.100 45.100 -0.057 0.000 0.780 114 G HN 0.425 nan 8.290 nan 0.000 0.537 115 L N 0.568 121.700 121.223 -0.152 0.000 2.017 115 L HA 0.094 4.435 4.340 0.001 0.000 0.208 115 L C 2.707 179.425 176.870 -0.254 0.000 1.073 115 L CA 1.450 56.155 54.840 -0.225 0.000 0.745 115 L CB -0.637 41.263 42.059 -0.264 0.000 0.894 115 L HN 0.201 nan 8.230 nan 0.000 0.432 116 L N -0.738 120.350 121.223 -0.225 0.000 2.042 116 L HA -0.261 4.080 4.340 0.001 0.000 0.210 116 L C 2.721 179.488 176.870 -0.170 0.000 1.076 116 L CA 1.781 56.492 54.840 -0.214 0.000 0.749 116 L CB -0.571 41.361 42.059 -0.211 0.000 0.893 116 L HN 0.506 nan 8.230 nan 0.000 0.432 117 Q N -0.534 119.182 119.800 -0.140 0.000 2.124 117 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 117 Q C 1.984 177.910 176.000 -0.122 0.000 0.977 117 Q CA 2.153 57.880 55.803 -0.126 0.000 0.850 117 Q CB 0.041 28.701 28.738 -0.130 0.000 0.901 117 Q HN 0.438 nan 8.270 nan 0.000 0.429 118 T N 1.484 115.964 114.554 -0.123 0.000 2.857 118 T HA -0.080 4.271 4.350 0.001 0.000 0.266 118 T C 1.706 176.349 174.700 -0.095 0.000 1.048 118 T CA 1.389 63.431 62.100 -0.097 0.000 1.139 118 T CB -0.132 68.679 68.868 -0.095 0.000 0.874 118 T HN 0.578 nan 8.240 nan 0.000 0.455 119 I N -1.737 118.746 120.570 -0.145 0.000 3.860 119 I HA 0.332 4.502 4.170 0.001 0.000 0.319 119 I C 0.097 176.160 176.117 -0.092 0.000 1.279 119 I CA -0.367 60.861 61.300 -0.121 0.000 1.220 119 I CB -0.241 37.630 38.000 -0.215 0.000 1.027 119 I HN 0.056 nan 8.210 nan 0.000 0.428 120 C N 2.527 121.764 119.300 -0.104 0.000 2.358 120 C HA 0.544 5.005 4.460 0.001 0.000 0.342 120 C C 0.273 175.221 174.990 -0.071 0.000 1.234 120 C CA -0.386 58.577 59.018 -0.092 0.000 1.969 120 C CB 1.320 28.990 27.740 -0.117 0.000 2.346 120 C HN 0.441 nan 8.230 nan 0.000 0.525 121 Q N 1.655 121.420 119.800 -0.058 0.000 2.306 121 Q HA 0.289 4.630 4.340 0.001 0.000 0.269 121 Q C -1.902 174.067 176.000 -0.052 0.000 1.053 121 Q CA -1.530 54.246 55.803 -0.045 0.000 0.879 121 Q CB 0.953 29.674 28.738 -0.028 0.000 1.344 121 Q HN 0.325 nan 8.270 nan 0.000 0.464 122 P HA -0.170 nan 4.420 nan 0.000 0.218 122 P C 0.734 178.006 177.300 -0.048 0.000 1.148 122 P CA 1.497 64.570 63.100 -0.044 0.000 0.822 122 P CB 0.170 31.853 31.700 -0.028 0.000 0.784 123 N N -1.667 117.012 118.700 -0.035 0.000 2.550 123 N HA -0.056 4.685 4.740 0.001 0.000 0.186 123 N C -0.095 175.388 175.510 -0.045 0.000 1.110 123 N CA 0.669 53.701 53.050 -0.030 0.000 0.912 123 N CB -1.677 36.805 38.487 -0.008 0.000 0.968 123 N HN -0.024 nan 8.380 nan 0.000 0.448 124 T N 2.214 116.728 114.554 -0.066 0.000 2.853 124 T HA 0.032 4.382 4.350 0.001 0.000 0.298 124 T C 0.003 174.622 174.700 -0.135 0.000 0.978 124 T CA -0.292 61.761 62.100 -0.080 0.000 1.152 124 T CB 0.099 68.915 68.868 -0.086 0.000 0.914 124 T HN 0.182 nan 8.240 nan 0.000 0.539 125 N N 2.746 121.372 118.700 -0.125 0.000 2.452 125 N HA 0.186 4.926 4.740 0.001 0.000 0.266 125 N C -0.727 174.544 175.510 -0.398 0.000 1.175 125 N CA -0.057 52.839 53.050 -0.257 0.000 0.945 125 N CB 0.934 39.283 38.487 -0.230 0.000 1.063 125 N HN 0.294 nan 8.380 nan 0.000 0.472 126 V N 4.393 124.000 119.914 -0.512 0.000 2.376 126 V HA 0.222 4.342 4.120 0.001 0.000 0.287 126 V C -0.950 174.855 176.094 -0.482 0.000 1.015 126 V CA -0.707 61.341 62.300 -0.420 0.000 0.834 126 V CB 0.243 31.855 31.823 -0.351 0.000 1.001 126 V HN 0.442 nan 8.190 nan 0.000 0.428 127 Y N 5.501 125.777 120.300 -0.040 0.000 2.518 127 Y HA 0.574 5.124 4.550 0.000 0.000 0.344 127 Y C 0.119 176.071 175.900 0.086 0.000 0.982 127 Y CA -0.466 57.654 58.100 0.034 0.000 1.234 127 Y CB 1.051 39.521 38.460 0.017 0.000 1.114 127 Y HN 0.557 nan 8.280 nan 0.000 0.515 128 I N 3.311 123.846 120.570 -0.058 0.000 2.433 128 I HA 0.259 4.429 4.170 0.001 0.000 0.292 128 I C -0.200 175.494 176.117 -0.705 0.000 1.001 128 I CA -0.732 60.347 61.300 -0.368 0.000 1.119 128 I CB 0.886 38.370 38.000 -0.860 0.000 1.289 128 I HN 0.529 nan 8.210 nan 0.000 0.438 129 D N 5.500 125.420 120.400 -0.799 0.000 2.488 129 D HA -0.082 4.558 4.640 0.001 0.000 0.238 129 D C 0.965 177.073 176.300 -0.320 0.000 1.138 129 D CA 0.575 53.922 54.000 -1.088 0.000 0.873 129 D CB 0.720 41.321 40.800 -0.333 0.000 1.183 129 D HN 0.552 nan 8.370 nan 0.000 0.458 130 F N 2.302 122.088 119.950 -0.272 0.000 2.184 130 F HA -0.258 4.269 4.527 0.000 0.000 0.301 130 F C 1.624 177.698 175.800 0.457 0.000 1.076 130 F CA 1.004 59.106 58.000 0.171 0.000 1.295 130 F CB 0.027 38.974 39.000 -0.088 0.000 1.026 130 F HN 0.404 nan 8.300 nan 0.000 0.494 131 F N -0.296 119.832 119.950 0.296 0.000 2.693 131 F HA 0.385 4.913 4.527 0.000 0.000 0.303 131 F C 1.259 177.360 175.800 0.501 0.000 1.097 131 F CA -0.818 57.308 58.000 0.211 0.000 1.330 131 F CB -1.794 37.049 39.000 -0.261 0.000 1.067 131 F HN -0.232 nan 8.300 nan 0.000 0.565 132 A N 0.092 123.355 122.820 0.738 0.000 2.547 132 A HA -0.066 4.254 4.320 0.001 0.000 0.233 132 A C 0.649 178.566 177.584 0.554 0.000 1.067 132 A CA -0.102 52.272 52.037 0.562 0.000 0.763 132 A CB -0.305 18.830 19.000 0.226 0.000 1.007 132 A HN 0.444 nan 8.150 nan 0.000 0.506 133 H N 1.387 120.637 119.070 0.300 0.000 2.871 133 H HA 0.018 4.575 4.556 0.001 0.000 0.355 133 H C 1.250 176.757 175.328 0.299 0.000 1.092 133 H CA 0.745 56.956 56.048 0.271 0.000 1.420 133 H CB 0.564 30.434 29.762 0.181 0.000 1.400 133 H HN 0.757 nan 8.280 nan 0.000 0.604 134 M N 3.635 123.038 119.600 -0.328 0.000 2.144 134 M HA -0.226 4.254 4.480 0.001 0.000 0.260 134 M C 2.417 178.624 176.300 -0.155 0.000 1.067 134 M CA 2.151 57.390 55.300 -0.100 0.000 1.095 134 M CB -0.505 32.049 32.600 -0.077 0.000 1.365 134 M HN 0.661 nan 8.290 nan 0.000 0.406 135 S N -0.452 115.069 115.700 -0.300 0.000 2.400 135 S HA -0.156 4.314 4.470 0.001 0.000 0.232 135 S C 1.878 176.157 174.600 -0.536 0.000 1.025 135 S CA 1.553 59.203 58.200 -0.917 0.000 0.993 135 S CB -1.106 61.681 63.200 -0.689 0.000 0.808 135 S HN 0.639 nan 8.310 nan 0.000 0.478 136 L N -1.155 119.954 121.223 -0.189 0.000 2.095 136 L HA 0.098 4.438 4.340 0.001 0.000 0.204 136 L C 2.650 179.371 176.870 -0.248 0.000 1.080 136 L CA 1.091 55.807 54.840 -0.207 0.000 0.759 136 L CB -0.600 41.382 42.059 -0.129 0.000 0.914 136 L HN 0.312 nan 8.230 nan 0.000 0.439 137 W N 0.683 121.847 121.300 -0.226 0.000 2.335 137 W HA -0.193 4.467 4.660 0.000 0.000 0.311 137 W C 2.728 179.058 176.519 -0.316 0.000 1.213 137 W CA 1.000 58.214 57.345 -0.218 0.000 1.274 137 W CB -0.199 29.175 29.460 -0.143 0.000 1.148 137 W HN 0.057 nan 8.180 nan 0.000 0.498 138 E N -0.481 119.603 120.200 -0.194 0.000 2.072 138 E HA -0.123 4.228 4.350 0.001 0.000 0.191 138 E C 2.428 178.444 176.600 -0.972 0.000 0.985 138 E CA 1.485 57.533 56.400 -0.585 0.000 0.801 138 E CB -1.218 28.147 29.700 -0.558 0.000 0.750 138 E HN 0.355 nan 8.360 nan 0.000 0.452 139 G N 1.460 109.839 108.800 -0.701 0.000 2.476 139 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 139 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 139 G C 1.750 176.454 174.900 -0.327 0.000 1.164 139 G CA 1.681 46.496 45.100 -0.476 0.000 0.768 139 G HN 0.406 nan 8.290 nan 0.000 0.560 140 A N 0.395 123.031 122.820 -0.307 0.000 1.898 140 A HA 0.019 4.340 4.320 0.001 0.000 0.216 140 A C 2.336 179.814 177.584 -0.176 0.000 1.181 140 A CA 1.840 53.733 52.037 -0.240 0.000 0.620 140 A CB -0.438 18.391 19.000 -0.285 0.000 0.819 140 A HN 0.379 nan 8.150 nan 0.000 0.442 141 R N -1.710 118.683 120.500 -0.179 0.000 2.075 141 R HA -0.152 4.188 4.340 0.001 0.000 0.232 141 R C 1.817 178.164 176.300 0.077 0.000 1.126 141 R CA 1.651 57.715 56.100 -0.059 0.000 0.963 141 R CB -0.381 29.904 30.300 -0.023 0.000 0.858 141 R HN 0.549 nan 8.270 nan 0.000 0.435 142 Y N -0.134 120.149 120.300 -0.028 0.000 2.274 142 Y HA -0.027 4.523 4.550 0.000 0.000 0.290 142 Y C 2.152 178.009 175.900 -0.071 0.000 1.145 142 Y CA 0.610 58.691 58.100 -0.031 0.000 1.203 142 Y CB -0.745 37.704 38.460 -0.020 0.000 0.984 142 Y HN 0.187 nan 8.280 nan 0.000 0.533 143 A N -0.421 122.428 122.820 0.049 0.000 2.251 143 A HA 0.049 4.369 4.320 0.001 0.000 0.209 143 A C 0.829 178.388 177.584 -0.042 0.000 1.187 143 A CA 0.496 52.513 52.037 -0.033 0.000 0.823 143 A CB -1.090 17.861 19.000 -0.082 0.000 0.846 143 A HN 0.602 nan 8.150 nan 0.000 0.486 144 N N -1.902 116.785 118.700 -0.021 0.000 2.725 144 N HA -0.186 4.554 4.740 0.001 0.000 0.249 144 N C 0.242 175.709 175.510 -0.072 0.000 1.103 144 N CA 0.230 53.260 53.050 -0.034 0.000 0.707 144 N CB -1.257 37.218 38.487 -0.020 0.000 1.043 144 N HN 0.728 nan 8.380 nan 0.000 0.553 145 A N 0.186 122.942 122.820 -0.107 0.000 2.346 145 A HA 0.383 4.703 4.320 0.001 0.000 0.252 145 A C 0.631 178.095 177.584 -0.199 0.000 1.089 145 A CA 0.054 52.001 52.037 -0.151 0.000 0.797 145 A CB 0.460 19.350 19.000 -0.184 0.000 1.047 145 A HN 0.253 nan 8.150 nan 0.000 0.494 146 Q N 0.574 120.221 119.800 -0.255 0.000 2.406 146 Q HA 0.537 4.877 4.340 0.001 0.000 0.242 146 Q C -0.294 175.292 176.000 -0.690 0.000 1.036 146 Q CA 0.244 55.810 55.803 -0.394 0.000 0.904 146 Q CB 0.487 29.035 28.738 -0.317 0.000 1.244 146 Q HN 0.868 nan 8.270 nan 0.000 0.478 147 A N 5.060 127.514 122.820 -0.610 0.000 2.366 147 A HA 0.413 4.733 4.320 0.001 0.000 0.272 147 A C -0.910 176.183 177.584 -0.818 0.000 1.135 147 A CA -0.364 51.292 52.037 -0.635 0.000 0.804 147 A CB 0.287 19.037 19.000 -0.417 0.000 1.064 147 A HN 0.812 nan 8.150 nan 0.000 0.499 148 H N 3.701 122.543 119.070 -0.379 0.000 2.786 148 H HA 0.298 4.854 4.556 0.000 0.000 0.284 148 H C -2.717 172.489 175.328 -0.203 0.000 1.104 148 H CA -1.814 54.087 56.048 -0.246 0.000 1.339 148 H CB 1.024 30.663 29.762 -0.205 0.000 1.427 148 H HN 0.494 nan 8.280 nan 0.000 0.497 149 P HA 0.074 nan 4.420 nan 0.000 0.276 149 P C -0.283 176.876 177.300 -0.236 0.000 1.230 149 P CA -0.211 62.562 63.100 -0.545 0.000 0.776 149 P CB 0.469 31.434 31.700 -1.225 0.000 0.888 150 F N 0.210 120.037 119.950 -0.206 0.000 2.470 150 F HA 0.617 5.144 4.527 0.000 0.000 0.329 150 F C 0.370 176.424 175.800 0.424 0.000 1.072 150 F CA -1.849 56.162 58.000 0.018 0.000 0.989 150 F CB 0.665 39.572 39.000 -0.156 0.000 1.193 150 F HN 0.063 nan 8.300 nan 0.000 0.481 151 M N 2.719 122.845 119.600 0.876 0.000 2.251 151 M HA 0.000 4.481 4.480 0.001 0.000 0.343 151 M C -0.001 176.418 176.300 0.198 0.000 1.245 151 M CA 0.120 55.689 55.300 0.448 0.000 1.061 151 M CB -0.052 32.692 32.600 0.239 0.000 1.723 151 M HN 0.758 nan 8.290 nan 0.000 0.449 152 H N 4.801 123.706 119.070 -0.274 0.000 3.214 152 H HA -0.115 4.441 4.556 0.001 0.000 0.291 152 H C 0.368 175.618 175.328 -0.130 0.000 0.926 152 H CA 1.443 57.205 56.048 -0.476 0.000 1.409 152 H CB 0.020 29.228 29.762 -0.923 0.000 1.406 152 H HN 0.677 nan 8.280 nan 0.000 0.561 153 N N 1.873 120.351 118.700 -0.371 0.000 2.713 153 N HA -0.292 4.448 4.740 0.001 0.000 0.251 153 N C -0.787 174.735 175.510 0.021 0.000 1.117 153 N CA 1.137 54.067 53.050 -0.201 0.000 0.770 153 N CB -1.161 37.049 38.487 -0.461 0.000 1.137 153 N HN 0.674 nan 8.380 nan 0.000 0.566 154 N N 0.441 119.252 118.700 0.185 0.000 2.558 154 N HA 0.208 4.949 4.740 0.001 0.000 0.233 154 N C 0.794 176.348 175.510 0.073 0.000 1.038 154 N CA -0.374 52.765 53.050 0.147 0.000 0.934 154 N CB 0.132 38.744 38.487 0.208 0.000 1.175 154 N HN 0.127 nan 8.380 nan 0.000 0.512 155 C N 1.573 120.857 119.300 -0.025 0.000 2.446 155 C HA -0.014 4.446 4.460 0.001 0.000 0.279 155 C C 1.927 176.851 174.990 -0.111 0.000 1.366 155 C CA 0.158 59.097 59.018 -0.132 0.000 1.763 155 C CB -0.254 27.433 27.740 -0.088 0.000 1.929 155 C HN 0.658 nan 8.230 nan 0.000 0.509 156 D N -0.391 119.994 120.400 -0.025 0.000 2.097 156 D HA -0.154 4.486 4.640 0.001 0.000 0.195 156 D C 1.839 178.154 176.300 0.026 0.000 0.989 156 D CA 1.293 55.292 54.000 -0.002 0.000 0.827 156 D CB -0.693 40.122 40.800 0.025 0.000 0.966 156 D HN 0.678 nan 8.370 nan 0.000 0.456 157 H N 0.154 119.200 119.070 -0.041 0.000 2.353 157 H HA -0.114 4.442 4.556 0.001 0.000 0.300 157 H C 2.280 177.556 175.328 -0.087 0.000 1.090 157 H CA 0.694 56.739 56.048 -0.004 0.000 1.327 157 H CB 0.039 29.863 29.762 0.104 0.000 1.383 157 H HN 0.017 nan 8.280 nan 0.000 0.508 158 L N 1.551 122.595 121.223 -0.298 0.000 2.012 158 L HA -0.176 4.165 4.340 0.001 0.000 0.210 158 L C 2.556 179.076 176.870 -0.584 0.000 1.073 158 L CA 1.532 56.004 54.840 -0.614 0.000 0.748 158 L CB -0.584 40.886 42.059 -0.981 0.000 0.891 158 L HN 0.144 nan 8.230 nan 0.000 0.431 159 R N -1.238 118.993 120.500 -0.448 0.000 2.096 159 R HA -0.186 4.154 4.340 0.001 0.000 0.240 159 R C 2.168 178.206 176.300 -0.436 0.000 1.139 159 R CA 1.917 57.724 56.100 -0.490 0.000 0.952 159 R CB -0.508 29.692 30.300 -0.167 0.000 0.854 159 R HN 0.381 nan 8.270 nan 0.000 0.436 160 M N 0.484 119.945 119.600 -0.232 0.000 2.159 160 M HA -0.135 4.346 4.480 0.001 0.000 0.263 160 M C 2.338 178.520 176.300 -0.197 0.000 1.063 160 M CA 1.548 56.764 55.300 -0.139 0.000 1.110 160 M CB -0.793 31.804 32.600 -0.006 0.000 1.374 160 M HN 0.183 nan 8.290 nan 0.000 0.411 161 L N -0.428 120.640 121.223 -0.259 0.000 2.056 161 L HA -0.192 4.149 4.340 0.001 0.000 0.207 161 L C 2.423 179.125 176.870 -0.280 0.000 1.078 161 L CA 1.077 55.810 54.840 -0.179 0.000 0.749 161 L CB -0.594 41.391 42.059 -0.125 0.000 0.901 161 L HN 0.207 nan 8.230 nan 0.000 0.433 162 I N -0.575 119.572 120.570 -0.706 0.000 2.252 162 I HA -0.269 3.901 4.170 0.001 0.000 0.245 162 I C 2.659 178.515 176.117 -0.435 0.000 1.102 162 I CA 0.864 61.661 61.300 -0.839 0.000 1.385 162 I CB -0.242 36.966 38.000 -1.320 0.000 1.064 162 I HN 0.280 nan 8.210 nan 0.000 0.414 163 Q N 1.455 121.003 119.800 -0.420 0.000 2.181 163 Q HA -0.256 4.084 4.340 0.001 0.000 0.205 163 Q C 2.118 178.052 176.000 -0.109 0.000 0.980 163 Q CA 1.808 57.551 55.803 -0.100 0.000 0.862 163 Q CB -0.236 28.494 28.738 -0.013 0.000 0.905 163 Q HN 0.331 nan 8.270 nan 0.000 0.429 164 R N -1.374 118.999 120.500 -0.212 0.000 2.100 164 R HA -0.031 4.309 4.340 0.001 0.000 0.220 164 R C 1.579 177.637 176.300 -0.404 0.000 1.091 164 R CA 1.727 57.626 56.100 -0.335 0.000 0.986 164 R CB -0.188 29.818 30.300 -0.491 0.000 0.888 164 R HN 0.408 nan 8.270 nan 0.000 0.444 165 H N -1.365 117.659 119.070 -0.077 0.000 2.729 165 H HA 0.376 4.932 4.556 0.000 0.000 0.263 165 H C 0.638 175.987 175.328 0.035 0.000 0.961 165 H CA 0.830 56.842 56.048 -0.059 0.000 1.217 165 H CB 0.946 30.547 29.762 -0.268 0.000 1.447 165 H HN 0.382 nan 8.280 nan 0.000 0.496 166 G N 1.339 110.234 108.800 0.158 0.000 2.525 166 G HA2 -0.157 3.803 3.960 0.001 0.000 0.685 166 G HA3 -0.157 3.803 3.960 0.001 0.000 0.685 166 G C -2.844 172.178 174.900 0.203 0.000 1.290 166 G CA -1.220 43.967 45.100 0.146 0.000 0.915 166 G HN -0.081 nan 8.290 nan 0.000 0.548 167 P HA 0.416 nan 4.420 nan 0.000 0.264 167 P C 0.761 178.191 177.300 0.217 0.000 1.179 167 P CA 1.454 64.653 63.100 0.166 0.000 0.763 167 P CB 0.860 32.625 31.700 0.107 0.000 0.806 168 G N 1.326 110.285 108.800 0.266 0.000 2.634 168 G HA2 0.557 4.518 3.960 0.001 0.000 0.309 168 G HA3 0.557 4.518 3.960 0.001 0.000 0.309 168 G C -1.589 173.409 174.900 0.164 0.000 1.299 168 G CA -0.744 44.477 45.100 0.201 0.000 0.798 168 G HN 0.369 nan 8.290 nan 0.000 0.490 169 I N 1.132 121.754 120.570 0.087 0.000 2.321 169 I HA 0.361 4.532 4.170 0.001 0.000 0.291 169 I C -0.298 175.905 176.117 0.143 0.000 0.998 169 I CA -0.419 60.931 61.300 0.083 0.000 1.227 169 I CB 1.484 39.485 38.000 0.003 0.000 1.368 169 I HN 0.161 nan 8.210 nan 0.000 0.466 170 I N 7.017 127.689 120.570 0.169 0.000 2.342 170 I HA 0.274 4.444 4.170 0.001 0.000 0.291 170 I C -0.404 175.808 176.117 0.158 0.000 1.010 170 I CA -0.516 60.897 61.300 0.188 0.000 1.308 170 I CB 1.199 39.266 38.000 0.112 0.000 1.400 170 I HN 0.225 nan 8.210 nan 0.000 0.488 171 V N 7.525 127.535 119.914 0.160 0.000 2.443 171 V HA 0.526 4.646 4.120 0.001 0.000 0.293 171 V C -0.126 176.042 176.094 0.123 0.000 1.021 171 V CA -0.566 61.779 62.300 0.075 0.000 0.848 171 V CB 1.855 33.636 31.823 -0.069 0.000 0.998 171 V HN 0.567 nan 8.190 nan 0.000 0.424 172 V N 0.783 120.775 119.914 0.130 0.000 3.130 172 V HA 0.767 4.887 4.120 0.001 0.000 0.310 172 V C -1.078 175.011 176.094 -0.008 0.000 1.158 172 V CA -0.943 61.457 62.300 0.166 0.000 1.029 172 V CB 2.479 34.468 31.823 0.277 0.000 1.057 172 V HN 0.595 nan 8.190 nan 0.000 0.436 173 D N 1.496 121.724 120.400 -0.286 0.000 2.255 173 D HA 0.464 5.105 4.640 0.001 0.000 0.249 173 D C 1.280 177.333 176.300 -0.411 0.000 1.078 173 D CA 0.478 54.181 54.000 -0.495 0.000 0.896 173 D CB 2.030 42.254 40.800 -0.960 0.000 1.194 173 D HN 0.870 nan 8.370 nan 0.000 0.429 174 S N 1.554 117.139 115.700 -0.192 0.000 2.357 174 S HA -0.018 4.453 4.470 0.001 0.000 0.221 174 S C 0.920 175.468 174.600 -0.087 0.000 1.031 174 S CA 0.508 58.651 58.200 -0.094 0.000 0.982 174 S CB -0.001 63.152 63.200 -0.078 0.000 0.853 174 S HN 0.470 nan 8.310 nan 0.000 0.458 175 I N 1.232 121.736 120.570 -0.110 0.000 2.436 175 I HA 0.383 4.554 4.170 0.001 0.000 0.289 175 I C -1.210 174.878 176.117 -0.048 0.000 1.010 175 I CA -0.961 60.324 61.300 -0.025 0.000 1.098 175 I CB 1.663 39.635 38.000 -0.047 0.000 1.266 175 I HN 0.149 nan 8.210 nan 0.000 0.434 176 Y N 3.801 124.160 120.300 0.098 0.000 2.359 176 Y HA 0.010 4.560 4.550 0.001 0.000 0.330 176 Y C 1.788 177.647 175.900 -0.068 0.000 1.143 176 Y CA 0.156 58.320 58.100 0.106 0.000 1.318 176 Y CB 1.352 39.938 38.460 0.211 0.000 1.234 176 Y HN 0.683 nan 8.280 nan 0.000 0.522 177 S N -0.748 114.971 115.700 0.031 0.000 2.428 177 S HA -0.166 4.304 4.470 0.001 0.000 0.230 177 S C 1.685 176.114 174.600 -0.285 0.000 1.014 177 S CA 1.366 59.424 58.200 -0.236 0.000 0.957 177 S CB -0.635 62.637 63.200 0.120 0.000 0.784 177 S HN 0.855 nan 8.310 nan 0.000 0.499 178 T N -0.227 114.194 114.554 -0.222 0.000 2.953 178 T HA 0.307 4.658 4.350 0.001 0.000 0.247 178 T C 1.652 176.176 174.700 -0.292 0.000 1.029 178 T CA 0.276 62.109 62.100 -0.444 0.000 1.144 178 T CB -0.522 68.117 68.868 -0.382 0.000 0.870 178 T HN 0.350 nan 8.240 nan 0.000 0.446 179 L N 0.470 121.602 121.223 -0.151 0.000 2.616 179 L HA 0.432 4.773 4.340 0.001 0.000 0.229 179 L C 1.870 178.741 176.870 0.001 0.000 1.110 179 L CA 0.350 55.141 54.840 -0.081 0.000 0.884 179 L CB 0.002 42.017 42.059 -0.073 0.000 1.115 179 L HN 0.650 nan 8.230 nan 0.000 0.481 180 G N 1.308 110.126 108.800 0.030 0.000 2.160 180 G HA2 -0.300 3.660 3.960 0.001 0.000 0.251 180 G HA3 -0.300 3.660 3.960 0.001 0.000 0.251 180 G C 0.427 175.398 174.900 0.119 0.000 1.008 180 G CA 0.524 45.650 45.100 0.043 0.000 0.724 180 G HN 0.394 nan 8.290 nan 0.000 0.514 181 T N -1.219 113.468 114.554 0.223 0.000 2.813 181 T HA 0.653 5.004 4.350 0.001 0.000 0.297 181 T C 0.619 175.500 174.700 0.302 0.000 1.036 181 T CA -0.421 61.830 62.100 0.252 0.000 1.044 181 T CB 1.978 71.052 68.868 0.344 0.000 0.993 181 T HN 0.453 nan 8.240 nan 0.000 0.535 182 I N 1.181 121.874 120.570 0.204 0.000 2.404 182 I HA 0.504 4.675 4.170 0.001 0.000 0.293 182 I C 0.770 177.002 176.117 0.191 0.000 0.992 182 I CA -1.357 60.049 61.300 0.175 0.000 1.149 182 I CB 1.538 39.586 38.000 0.080 0.000 1.315 182 I HN 0.889 nan 8.210 nan 0.000 0.446 183 A N 8.220 131.191 122.820 0.253 0.000 2.445 183 A HA 0.347 4.667 4.320 0.001 0.000 0.242 183 A C -2.123 175.529 177.584 0.114 0.000 1.075 183 A CA -1.008 51.173 52.037 0.241 0.000 0.777 183 A CB -0.404 18.774 19.000 0.297 0.000 1.013 183 A HN 0.515 nan 8.150 nan 0.000 0.493 184 P HA 0.150 nan 4.420 nan 0.000 0.244 184 P C 0.495 177.823 177.300 0.046 0.000 1.769 184 P CA 0.016 63.144 63.100 0.046 0.000 1.102 184 P CB 0.110 31.824 31.700 0.023 0.000 1.937 185 L N 1.640 122.892 121.223 0.048 0.000 2.056 185 L HA -0.164 4.176 4.340 0.001 0.000 0.207 185 L C 2.622 179.507 176.870 0.025 0.000 1.078 185 L CA 1.704 56.570 54.840 0.043 0.000 0.749 185 L CB -0.883 41.199 42.059 0.037 0.000 0.901 185 L HN 0.166 nan 8.230 nan 0.000 0.433 186 A N -0.268 122.561 122.820 0.015 0.000 1.902 186 A HA -0.270 4.050 4.320 0.001 0.000 0.217 186 A C 2.285 179.870 177.584 0.002 0.000 1.181 186 A CA 1.993 54.033 52.037 0.004 0.000 0.623 186 A CB -0.492 18.508 19.000 -0.000 0.000 0.818 186 A HN 0.472 nan 8.150 nan 0.000 0.443 187 E N -0.338 119.863 120.200 0.002 0.000 2.107 187 E HA -0.100 4.251 4.350 0.001 0.000 0.191 187 E C 1.927 178.521 176.600 -0.010 0.000 0.982 187 E CA 0.733 57.130 56.400 -0.005 0.000 0.809 187 E CB -0.173 29.521 29.700 -0.010 0.000 0.756 187 E HN 0.627 nan 8.360 nan 0.000 0.459 188 L N 0.253 121.472 121.223 -0.006 0.000 2.042 188 L HA -0.201 4.140 4.340 0.001 0.000 0.210 188 L C 2.476 179.352 176.870 0.010 0.000 1.076 188 L CA 0.752 55.585 54.840 -0.012 0.000 0.749 188 L CB -0.347 41.726 42.059 0.023 0.000 0.893 188 L HN 0.097 nan 8.230 nan 0.000 0.432 189 V N 0.046 119.972 119.914 0.019 0.000 2.343 189 V HA -0.270 3.850 4.120 0.001 0.000 0.247 189 V C 2.224 178.328 176.094 0.017 0.000 1.051 189 V CA 1.831 64.144 62.300 0.022 0.000 1.036 189 V CB -0.674 31.151 31.823 0.004 0.000 0.654 189 V HN 0.499 nan 8.190 nan 0.000 0.451 190 N N 0.195 118.899 118.700 0.007 0.000 2.120 190 N HA -0.077 4.664 4.740 0.001 0.000 0.188 190 N C 1.758 177.286 175.510 0.029 0.000 1.024 190 N CA 1.517 54.570 53.050 0.005 0.000 0.852 190 N CB -0.338 38.147 38.487 -0.004 0.000 1.003 190 N HN 0.438 nan 8.380 nan 0.000 0.424 191 I N 0.130 120.727 120.570 0.045 0.000 2.226 191 I HA -0.223 3.947 4.170 0.001 0.000 0.245 191 I C 2.434 178.646 176.117 0.159 0.000 1.100 191 I CA 0.780 62.153 61.300 0.122 0.000 1.374 191 I CB -0.279 37.725 38.000 0.006 0.000 1.057 191 I HN 0.067 nan 8.210 nan 0.000 0.413 192 S N 0.623 116.370 115.700 0.078 0.000 2.359 192 S HA -0.236 4.234 4.470 0.001 0.000 0.224 192 S C 2.087 176.751 174.600 0.107 0.000 1.035 192 S CA 1.632 59.889 58.200 0.093 0.000 1.018 192 S CB -0.105 63.155 63.200 0.101 0.000 0.876 192 S HN 0.305 nan 8.310 nan 0.000 0.448 193 K N 0.407 120.849 120.400 0.071 0.000 2.097 193 K HA -0.102 4.218 4.320 0.001 0.000 0.205 193 K C 2.295 178.893 176.600 -0.005 0.000 1.050 193 K CA 1.399 57.708 56.287 0.036 0.000 0.938 193 K CB -0.204 32.298 32.500 0.003 0.000 0.718 193 K HN 0.539 nan 8.250 nan 0.000 0.442 194 E N -0.153 120.031 120.200 -0.026 0.000 2.110 194 E HA -0.158 4.193 4.350 0.001 0.000 0.193 194 E C 0.910 177.305 176.600 -0.343 0.000 0.988 194 E CA 1.129 57.406 56.400 -0.205 0.000 0.804 194 E CB 0.100 29.631 29.700 -0.282 0.000 0.745 194 E HN 0.227 nan 8.360 nan 0.000 0.458 195 F N -0.675 119.242 119.950 -0.055 0.000 2.678 195 F HA 0.337 4.864 4.527 0.001 0.000 0.305 195 F C 1.104 176.884 175.800 -0.033 0.000 1.090 195 F CA 0.356 58.321 58.000 -0.059 0.000 1.272 195 F CB 1.360 40.297 39.000 -0.105 0.000 1.060 195 F HN 0.119 nan 8.300 nan 0.000 0.576 196 G N 0.958 109.823 108.800 0.107 0.000 2.272 196 G HA2 -0.276 3.685 3.960 0.001 0.000 0.280 196 G HA3 -0.276 3.685 3.960 0.001 0.000 0.280 196 G C -0.034 174.913 174.900 0.079 0.000 1.067 196 G CA 0.004 45.151 45.100 0.078 0.000 0.902 196 G HN 0.354 nan 8.290 nan 0.000 0.500 197 C N -0.454 118.897 119.300 0.085 0.000 2.354 197 C HA 0.971 5.431 4.460 0.001 0.000 0.381 197 C C 1.040 175.995 174.990 -0.058 0.000 1.240 197 C CA 0.119 59.166 59.018 0.050 0.000 2.089 197 C CB 1.417 29.200 27.740 0.072 0.000 2.234 197 C HN 1.315 nan 8.230 nan 0.000 0.544 198 A N 0.713 123.468 122.820 -0.109 0.000 2.337 198 A HA 0.745 5.065 4.320 0.001 0.000 0.329 198 A C -1.044 176.569 177.584 0.049 0.000 1.146 198 A CA -0.345 51.502 52.037 -0.317 0.000 0.800 198 A CB 0.596 19.433 19.000 -0.272 0.000 1.220 198 A HN 0.874 nan 8.150 nan 0.000 0.472 199 L N 2.578 123.923 121.223 0.203 0.000 2.307 199 L HA 0.575 4.916 4.340 0.001 0.000 0.284 199 L C -1.135 175.924 176.870 0.316 0.000 1.023 199 L CA -0.660 54.319 54.840 0.233 0.000 0.810 199 L CB 1.375 43.559 42.059 0.208 0.000 1.231 199 L HN 0.759 nan 8.230 nan 0.000 0.423 200 L N 5.657 127.038 121.223 0.263 0.000 2.343 200 L HA 0.545 4.885 4.340 0.001 0.000 0.278 200 L C -1.333 175.626 176.870 0.148 0.000 0.996 200 L CA -0.530 54.463 54.840 0.255 0.000 0.831 200 L CB 1.817 43.975 42.059 0.165 0.000 1.232 200 L HN 0.309 nan 8.230 nan 0.000 0.413 201 V N 3.824 123.815 119.914 0.128 0.000 2.409 201 V HA 0.279 4.399 4.120 0.001 0.000 0.291 201 V C -0.419 175.683 176.094 0.014 0.000 1.020 201 V CA -0.649 61.689 62.300 0.063 0.000 0.848 201 V CB 1.615 33.475 31.823 0.062 0.000 0.990 201 V HN 0.629 nan 8.190 nan 0.000 0.430 202 D N 4.103 124.496 120.400 -0.012 0.000 2.365 202 D HA 0.154 4.794 4.640 0.001 0.000 0.237 202 D C 0.554 176.826 176.300 -0.048 0.000 1.190 202 D CA -0.087 53.897 54.000 -0.027 0.000 0.867 202 D CB 1.148 41.932 40.800 -0.028 0.000 1.050 202 D HN 0.604 nan 8.370 nan 0.000 0.491 203 E N 2.114 122.281 120.200 -0.054 0.000 2.370 203 E HA 0.048 4.398 4.350 0.001 0.000 0.194 203 E C 1.191 177.775 176.600 -0.027 0.000 1.057 203 E CA -0.107 56.256 56.400 -0.062 0.000 1.011 203 E CB 0.435 30.062 29.700 -0.121 0.000 1.132 203 E HN 0.386 nan 8.360 nan 0.000 0.450 204 S N 0.551 116.221 115.700 -0.050 0.000 2.387 204 S HA -0.166 4.304 4.470 0.001 0.000 0.230 204 S C 1.396 175.895 174.600 -0.168 0.000 1.035 204 S CA 1.082 59.199 58.200 -0.138 0.000 1.014 204 S CB -0.157 62.865 63.200 -0.297 0.000 0.836 204 S HN 0.513 nan 8.310 nan 0.000 0.466 205 H N -0.166 118.972 119.070 0.114 0.000 2.586 205 H HA 0.286 4.843 4.556 0.001 0.000 0.273 205 H C 1.729 177.068 175.328 0.017 0.000 0.997 205 H CA 0.915 57.059 56.048 0.161 0.000 1.177 205 H CB 0.276 30.101 29.762 0.105 0.000 1.471 205 H HN 0.519 nan 8.280 nan 0.000 0.538 206 S N -0.355 115.378 115.700 0.055 0.000 2.554 206 S HA 0.099 4.569 4.470 0.001 0.000 0.227 206 S C 0.794 175.471 174.600 0.129 0.000 1.050 206 S CA -0.389 57.786 58.200 -0.041 0.000 0.927 206 S CB 0.271 63.319 63.200 -0.254 0.000 0.859 206 S HN 0.098 nan 8.310 nan 0.000 0.494 207 L N 2.913 124.214 121.223 0.130 0.000 2.534 207 L HA 0.378 4.718 4.340 0.001 0.000 0.271 207 L C 1.352 178.417 176.870 0.324 0.000 1.178 207 L CA 1.735 56.697 54.840 0.204 0.000 0.907 207 L CB 0.051 42.232 42.059 0.204 0.000 1.164 207 L HN 0.694 nan 8.230 nan 0.000 0.482 208 G N 2.787 111.780 108.800 0.322 0.000 2.358 208 G HA2 -0.363 3.598 3.960 0.001 0.000 0.224 208 G HA3 -0.363 3.598 3.960 0.001 0.000 0.224 208 G C 0.841 175.849 174.900 0.180 0.000 1.073 208 G CA 0.538 45.784 45.100 0.243 0.000 0.635 208 G HN 0.670 nan 8.290 nan 0.000 0.509 209 T N -2.042 112.644 114.554 0.221 0.000 3.051 209 T HA 0.440 4.790 4.350 0.001 0.000 0.255 209 T C 0.810 175.497 174.700 -0.022 0.000 1.085 209 T CA 1.364 63.544 62.100 0.134 0.000 1.109 209 T CB 0.219 69.188 68.868 0.169 0.000 0.921 209 T HN 0.618 nan 8.240 nan 0.000 0.488 210 H N 0.020 119.111 119.070 0.035 0.000 2.797 210 H HA 0.667 5.223 4.556 0.001 0.000 0.372 210 H C 0.683 176.010 175.328 -0.002 0.000 1.168 210 H CA 0.026 56.081 56.048 0.010 0.000 1.163 210 H CB 1.445 31.206 29.762 -0.001 0.000 1.778 210 H HN 0.522 nan 8.280 nan 0.000 0.551 211 G N 1.102 109.953 108.800 0.085 0.000 2.795 211 G HA2 -0.156 3.804 3.960 0.001 0.000 0.664 211 G HA3 -0.156 3.804 3.960 0.001 0.000 0.664 211 G C -2.693 172.209 174.900 0.004 0.000 1.381 211 G CA -0.998 44.117 45.100 0.023 0.000 0.853 211 G HN 0.629 nan 8.290 nan 0.000 0.545 212 P HA 0.186 nan 4.420 nan 0.000 0.266 212 P C 0.367 177.681 177.300 0.023 0.000 1.215 212 P CA 0.393 63.492 63.100 -0.001 0.000 0.763 212 P CB 0.283 31.974 31.700 -0.015 0.000 0.806 213 N N 2.881 121.624 118.700 0.071 0.000 2.713 213 N HA -0.216 4.525 4.740 0.001 0.000 0.251 213 N C 0.999 176.659 175.510 0.251 0.000 1.117 213 N CA 1.871 55.014 53.050 0.156 0.000 0.770 213 N CB -1.951 36.668 38.487 0.219 0.000 1.137 213 N HN 0.866 nan 8.380 nan 0.000 0.566 214 G N -1.427 107.461 108.800 0.148 0.000 2.136 214 G HA2 -0.207 3.753 3.960 0.001 0.000 0.242 214 G HA3 -0.207 3.753 3.960 0.001 0.000 0.242 214 G C 0.984 175.964 174.900 0.134 0.000 0.989 214 G CA 0.896 46.114 45.100 0.196 0.000 0.682 214 G HN 1.111 nan 8.290 nan 0.000 0.522 215 A N -0.590 122.095 122.820 -0.225 0.000 2.172 215 A HA 0.549 4.869 4.320 0.001 0.000 0.216 215 A C 2.199 179.562 177.584 -0.368 0.000 1.154 215 A CA 2.096 53.684 52.037 -0.749 0.000 0.701 215 A CB -0.286 18.299 19.000 -0.690 0.000 0.789 215 A HN 2.703 nan 8.150 nan 0.000 0.465 216 G N -2.556 106.171 108.800 -0.122 0.000 2.462 216 G HA2 -0.061 3.899 3.960 0.001 0.000 0.685 216 G HA3 -0.061 3.899 3.960 0.001 0.000 0.685 216 G C 0.348 175.237 174.900 -0.018 0.000 1.295 216 G CA -0.275 44.795 45.100 -0.050 0.000 0.941 216 G HN 0.316 nan 8.290 nan 0.000 0.554 217 L N 0.085 121.292 121.223 -0.028 0.000 2.056 217 L HA 0.045 4.385 4.340 0.001 0.000 0.207 217 L C 3.083 179.940 176.870 -0.021 0.000 1.078 217 L CA 1.462 56.289 54.840 -0.022 0.000 0.749 217 L CB -0.446 41.569 42.059 -0.074 0.000 0.901 217 L HN 0.579 nan 8.230 nan 0.000 0.433 218 L N -0.672 120.533 121.223 -0.030 0.000 2.042 218 L HA -0.237 4.103 4.340 0.001 0.000 0.210 218 L C 2.809 179.655 176.870 -0.040 0.000 1.076 218 L CA 1.309 56.139 54.840 -0.017 0.000 0.749 218 L CB -0.776 41.300 42.059 0.028 0.000 0.893 218 L HN 0.265 nan 8.230 nan 0.000 0.432 219 A N -0.241 122.541 122.820 -0.063 0.000 1.898 219 A HA -0.249 4.071 4.320 0.001 0.000 0.216 219 A C 2.258 179.811 177.584 -0.052 0.000 1.181 219 A CA 1.696 53.684 52.037 -0.081 0.000 0.620 219 A CB -0.511 18.409 19.000 -0.134 0.000 0.819 219 A HN 0.480 nan 8.150 nan 0.000 0.442 220 E N -0.169 120.014 120.200 -0.028 0.000 2.118 220 E HA -0.166 4.184 4.350 0.001 0.000 0.195 220 E C 1.478 178.074 176.600 -0.007 0.000 0.992 220 E CA 1.274 57.672 56.400 -0.003 0.000 0.804 220 E CB -0.169 29.553 29.700 0.037 0.000 0.741 220 E HN 0.629 nan 8.360 nan 0.000 0.458 221 L N -0.816 120.401 121.223 -0.011 0.000 2.607 221 L HA 0.259 4.600 4.340 0.001 0.000 0.228 221 L C 1.262 178.117 176.870 -0.026 0.000 1.123 221 L CA 0.253 55.086 54.840 -0.012 0.000 0.890 221 L CB 0.390 42.446 42.059 -0.005 0.000 1.103 221 L HN 0.371 nan 8.230 nan 0.000 0.468 222 G N 0.783 109.560 108.800 -0.038 0.000 2.176 222 G HA2 -0.282 3.678 3.960 0.001 0.000 0.252 222 G HA3 -0.282 3.678 3.960 0.001 0.000 0.252 222 G C 0.572 175.432 174.900 -0.066 0.000 1.024 222 G CA 0.321 45.389 45.100 -0.053 0.000 0.755 222 G HN 0.366 nan 8.290 nan 0.000 0.507 223 L N -0.255 120.928 121.223 -0.066 0.000 2.585 223 L HA 0.109 4.449 4.340 0.001 0.000 0.226 223 L C 2.748 179.542 176.870 -0.127 0.000 1.113 223 L CA 0.820 55.615 54.840 -0.075 0.000 0.876 223 L CB -0.314 41.721 42.059 -0.040 0.000 1.072 223 L HN 0.246 nan 8.230 nan 0.000 0.468 224 T N 0.037 114.497 114.554 -0.157 0.000 2.624 224 T HA -0.253 4.097 4.350 0.001 0.000 0.266 224 T C 1.873 176.294 174.700 -0.465 0.000 1.050 224 T CA 1.451 63.370 62.100 -0.301 0.000 1.163 224 T CB -0.215 68.480 68.868 -0.287 0.000 0.861 224 T HN 0.239 nan 8.240 nan 0.000 0.443 225 R N 1.225 121.526 120.500 -0.331 0.000 2.339 225 R HA 0.081 4.421 4.340 0.001 0.000 0.199 225 R C 1.566 177.693 176.300 -0.288 0.000 1.018 225 R CA 0.532 56.440 56.100 -0.319 0.000 1.036 225 R CB -0.159 30.012 30.300 -0.214 0.000 0.899 225 R HN 0.608 nan 8.270 nan 0.000 0.473 226 E N 0.161 120.211 120.200 -0.250 0.000 2.498 226 E HA 0.110 4.460 4.350 0.001 0.000 0.203 226 E C -0.427 176.042 176.600 -0.218 0.000 1.013 226 E CA -0.017 56.257 56.400 -0.209 0.000 0.927 226 E CB 1.058 30.683 29.700 -0.126 0.000 1.012 226 E HN -0.094 nan 8.360 nan 0.000 0.482 227 V N 0.938 120.712 119.914 -0.233 0.000 2.513 227 V HA 0.112 4.232 4.120 0.001 0.000 0.299 227 V C 0.438 176.437 176.094 -0.158 0.000 1.035 227 V CA -0.465 61.782 62.300 -0.087 0.000 0.889 227 V CB 1.455 33.349 31.823 0.119 0.000 0.988 227 V HN 0.159 nan 8.190 nan 0.000 0.440 228 H N 3.283 122.270 119.070 -0.139 0.000 2.363 228 H HA 0.199 4.755 4.556 0.001 0.000 0.301 228 H C -0.249 174.760 175.328 -0.532 0.000 1.074 228 H CA 1.659 57.408 56.048 -0.498 0.000 1.354 228 H CB 0.030 29.277 29.762 -0.859 0.000 1.397 228 H HN 0.531 nan 8.280 nan 0.000 0.516 229 F N -0.045 120.145 119.950 0.399 0.000 2.578 229 F HA 0.396 4.923 4.527 0.001 0.000 0.311 229 F C -0.459 175.380 175.800 0.065 0.000 1.094 229 F CA -1.261 56.875 58.000 0.226 0.000 0.923 229 F CB 1.908 40.986 39.000 0.131 0.000 1.230 229 F HN -0.144 nan 8.300 nan 0.000 0.450 230 M N 1.162 120.741 119.600 -0.034 0.000 2.501 230 M HA 0.886 5.366 4.480 0.001 0.000 0.293 230 M C -1.096 175.261 176.300 0.094 0.000 1.192 230 M CA -0.459 54.759 55.300 -0.136 0.000 0.886 230 M CB 2.623 34.893 32.600 -0.550 0.000 1.710 230 M HN 0.586 nan 8.290 nan 0.000 0.457 231 T N -0.395 114.223 114.554 0.107 0.000 2.901 231 T HA 1.002 5.352 4.350 0.001 0.000 0.293 231 T C -0.896 173.930 174.700 0.209 0.000 1.084 231 T CA -0.513 61.715 62.100 0.214 0.000 1.008 231 T CB 2.007 70.915 68.868 0.066 0.000 1.170 231 T HN 1.438 nan 8.240 nan 0.000 0.509 232 A N 0.775 123.760 122.820 0.274 0.000 2.577 232 A HA 0.729 5.049 4.320 0.001 0.000 0.297 232 A C -0.154 177.482 177.584 0.086 0.000 1.060 232 A CA -0.665 51.471 52.037 0.166 0.000 0.697 232 A CB 1.389 20.535 19.000 0.244 0.000 1.281 232 A HN 1.223 nan 8.150 nan 0.000 0.402 233 S N 0.765 116.474 115.700 0.014 0.000 2.549 233 S HA 0.350 4.820 4.470 0.001 0.000 0.283 233 S C 0.606 175.235 174.600 0.048 0.000 1.320 233 S CA -0.280 57.926 58.200 0.010 0.000 1.058 233 S CB -0.150 63.031 63.200 -0.032 0.000 0.882 233 S HN 0.617 nan 8.310 nan 0.000 0.498 234 L N 4.056 125.308 121.223 0.048 0.000 2.653 234 L HA 0.273 4.613 4.340 0.001 0.000 0.231 234 L C 1.790 178.766 176.870 0.177 0.000 1.153 234 L CA 0.045 54.945 54.840 0.100 0.000 0.933 234 L CB -0.380 41.676 42.059 -0.005 0.000 1.175 234 L HN 0.794 nan 8.230 nan 0.000 0.473 235 A N -0.758 122.118 122.820 0.094 0.000 2.307 235 A HA 0.131 4.452 4.320 0.001 0.000 0.218 235 A C 1.482 179.080 177.584 0.023 0.000 1.228 235 A CA 0.212 52.284 52.037 0.057 0.000 0.857 235 A CB -0.024 18.986 19.000 0.017 0.000 0.897 235 A HN 0.072 nan 8.150 nan 0.000 0.495 236 K N -1.145 119.276 120.400 0.036 0.000 4.259 236 K HA 0.216 4.537 4.320 0.001 0.000 0.182 236 K C 1.585 178.180 176.600 -0.008 0.000 1.151 236 K CA 1.006 57.249 56.287 -0.074 0.000 1.809 236 K CB -1.351 31.108 32.500 -0.068 0.000 2.506 236 K HN 0.074 nan 8.250 nan 0.000 0.516 237 T N 1.827 116.467 114.554 0.142 0.000 2.803 237 T HA -0.072 4.278 4.350 0.001 0.000 0.269 237 T C 1.683 176.426 174.700 0.071 0.000 1.052 237 T CA 1.370 63.561 62.100 0.153 0.000 1.136 237 T CB -0.300 68.707 68.868 0.232 0.000 0.864 237 T HN 0.106 nan 8.240 nan 0.000 0.467 238 F N 1.100 121.100 119.950 0.084 0.000 2.748 238 F HA 0.396 4.923 4.527 0.001 0.000 0.299 238 F C 1.630 177.489 175.800 0.097 0.000 1.154 238 F CA -0.014 58.033 58.000 0.079 0.000 1.446 238 F CB -0.474 38.581 39.000 0.091 0.000 1.112 238 F HN 0.160 nan 8.300 nan 0.000 0.584 239 A N -0.320 122.625 122.820 0.209 0.000 2.745 239 A HA -0.295 4.025 4.320 0.001 0.000 0.296 239 A C -0.394 177.336 177.584 0.244 0.000 1.500 239 A CA 0.969 53.098 52.037 0.153 0.000 0.766 239 A CB -2.618 16.447 19.000 0.107 0.000 1.030 239 A HN 0.481 nan 8.150 nan 0.000 0.489 240 Y N -2.073 118.281 120.300 0.090 0.000 2.544 240 Y HA 0.564 5.114 4.550 0.001 0.000 0.342 240 Y C 0.153 176.073 175.900 0.035 0.000 1.062 240 Y CA -0.836 57.301 58.100 0.062 0.000 1.023 240 Y CB 1.170 39.673 38.460 0.072 0.000 1.308 240 Y HN 0.368 nan 8.280 nan 0.000 0.457 241 R N 3.632 123.818 120.500 -0.524 0.000 2.612 241 R HA 0.682 5.022 4.340 0.001 0.000 0.273 241 R C -1.240 175.011 176.300 -0.081 0.000 1.376 241 R CA 0.562 56.505 56.100 -0.262 0.000 1.171 241 R CB -0.634 29.468 30.300 -0.329 0.000 1.151 241 R HN 0.729 nan 8.270 nan 0.000 0.560 242 A N 1.738 124.580 122.820 0.036 0.000 2.483 242 A HA 0.701 5.021 4.320 0.001 0.000 0.294 242 A C -1.194 176.401 177.584 0.019 0.000 1.077 242 A CA -0.350 51.720 52.037 0.055 0.000 0.633 242 A CB 0.961 20.042 19.000 0.134 0.000 1.318 242 A HN 0.656 nan 8.150 nan 0.000 0.455 243 G N -1.832 106.949 108.800 -0.031 0.000 2.682 243 G HA2 0.963 4.923 3.960 0.001 0.000 0.290 243 G HA3 0.963 4.923 3.960 0.001 0.000 0.290 243 G C -0.849 173.949 174.900 -0.170 0.000 1.425 243 G CA 0.283 45.347 45.100 -0.060 0.000 0.807 243 G HN 2.261 nan 8.290 nan 0.000 0.482 244 A N -0.623 122.061 122.820 -0.226 0.000 2.594 244 A HA 0.787 5.108 4.320 0.001 0.000 0.295 244 A C -1.375 175.945 177.584 -0.440 0.000 1.071 244 A CA -0.552 51.182 52.037 -0.505 0.000 0.685 244 A CB 1.237 19.632 19.000 -1.010 0.000 1.285 244 A HN 0.787 nan 8.150 nan 0.000 0.405 245 I N 1.599 121.883 120.570 -0.476 0.000 2.406 245 I HA 0.395 4.566 4.170 0.001 0.000 0.290 245 I C -0.819 175.118 176.117 -0.299 0.000 0.999 245 I CA -0.339 60.822 61.300 -0.232 0.000 1.124 245 I CB 1.398 39.308 38.000 -0.149 0.000 1.289 245 I HN 0.593 nan 8.210 nan 0.000 0.441 246 W N 4.839 126.044 121.300 -0.158 0.000 2.573 246 W HA 0.540 5.200 4.660 0.000 0.000 0.326 246 W C -0.868 175.632 176.519 -0.032 0.000 1.049 246 W CA -0.513 56.717 57.345 -0.192 0.000 1.220 246 W CB 2.159 31.267 29.460 -0.587 0.000 1.373 246 W HN 0.366 nan 8.180 nan 0.000 0.507 247 C N 2.196 121.730 119.300 0.391 0.000 2.547 247 C HA 0.239 4.699 4.460 0.001 0.000 0.313 247 C C 0.677 175.927 174.990 0.432 0.000 1.191 247 C CA -0.726 58.561 59.018 0.448 0.000 1.474 247 C CB 1.526 29.488 27.740 0.369 0.000 2.081 247 C HN 0.541 nan 8.230 nan 0.000 0.476 248 N N 2.888 121.764 118.700 0.294 0.000 2.575 248 N HA 0.179 4.919 4.740 0.001 0.000 0.275 248 N C -0.210 175.303 175.510 0.005 0.000 1.202 248 N CA 0.139 53.227 53.050 0.063 0.000 0.945 248 N CB -0.234 38.147 38.487 -0.177 0.000 1.247 248 N HN 0.960 nan 8.380 nan 0.000 0.510 249 N N -2.024 116.723 118.700 0.080 0.000 3.427 249 N HA 0.011 4.752 4.740 0.001 0.000 0.313 249 N C -0.197 175.383 175.510 0.118 0.000 1.491 249 N CA -0.679 52.418 53.050 0.079 0.000 0.870 249 N CB 0.521 39.057 38.487 0.082 0.000 1.763 249 N HN -0.052 nan 8.380 nan 0.000 0.502 250 E N -0.313 119.957 120.200 0.116 0.000 2.463 250 E HA 0.155 4.506 4.350 0.001 0.000 0.193 250 E C 0.295 176.968 176.600 0.123 0.000 1.041 250 E CA -0.104 56.358 56.400 0.104 0.000 0.879 250 E CB 0.134 29.882 29.700 0.079 0.000 0.997 250 E HN 0.297 nan 8.360 nan 0.000 0.478 251 V N 2.178 122.200 119.914 0.180 0.000 2.380 251 V HA -0.283 3.837 4.120 0.001 0.000 0.251 251 V C 1.803 177.957 176.094 0.099 0.000 1.063 251 V CA 1.981 64.385 62.300 0.172 0.000 1.055 251 V CB -0.625 31.378 31.823 0.299 0.000 0.657 251 V HN 0.383 nan 8.190 nan 0.000 0.455 252 N N -0.157 118.600 118.700 0.095 0.000 2.520 252 N HA -0.117 4.624 4.740 0.001 0.000 0.185 252 N C 1.844 177.361 175.510 0.012 0.000 1.068 252 N CA 0.700 53.763 53.050 0.023 0.000 0.911 252 N CB -0.315 38.175 38.487 0.006 0.000 0.961 252 N HN 0.392 nan 8.380 nan 0.000 0.446 253 R N -0.714 119.821 120.500 0.058 0.000 2.148 253 R HA 0.080 4.420 4.340 0.001 0.000 0.227 253 R C 1.828 178.225 176.300 0.162 0.000 1.103 253 R CA 0.840 56.996 56.100 0.093 0.000 0.983 253 R CB -0.253 30.104 30.300 0.094 0.000 0.874 253 R HN 0.265 nan 8.270 nan 0.000 0.451 254 C N -1.938 117.433 119.300 0.118 0.000 2.609 254 C HA 0.208 4.669 4.460 0.001 0.000 0.305 254 C C 2.375 177.414 174.990 0.081 0.000 1.319 254 C CA -0.347 58.769 59.018 0.164 0.000 1.793 254 C CB -0.198 27.604 27.740 0.102 0.000 2.260 254 C HN 0.199 nan 8.230 nan 0.000 0.535 255 V N 2.645 122.547 119.914 -0.019 0.000 2.317 255 V HA -0.196 3.924 4.120 0.001 0.000 0.251 255 V C -0.388 175.599 176.094 -0.179 0.000 1.065 255 V CA 2.450 64.698 62.300 -0.087 0.000 1.049 255 V CB -1.760 29.999 31.823 -0.106 0.000 0.651 255 V HN 0.386 nan 8.190 nan 0.000 0.450 256 P HA -0.092 nan 4.420 nan 0.000 0.222 256 P C 1.010 177.876 177.300 -0.723 0.000 1.147 256 P CA 1.421 64.145 63.100 -0.626 0.000 0.790 256 P CB -0.085 31.032 31.700 -0.973 0.000 0.780 257 F N -2.995 116.894 119.950 -0.102 0.000 2.678 257 F HA 0.310 4.837 4.527 0.001 0.000 0.305 257 F C 1.760 177.526 175.800 -0.057 0.000 1.090 257 F CA 0.149 58.081 58.000 -0.112 0.000 1.272 257 F CB -0.200 38.742 39.000 -0.096 0.000 1.060 257 F HN -0.154 nan 8.300 nan 0.000 0.576 258 I N -2.259 118.356 120.570 0.075 0.000 3.673 258 I HA 0.045 4.215 4.170 0.001 0.000 0.281 258 I C 1.097 177.260 176.117 0.076 0.000 1.182 258 I CA 0.133 61.482 61.300 0.081 0.000 1.391 258 I CB 0.112 38.136 38.000 0.041 0.000 1.383 258 I HN -0.129 nan 8.210 nan 0.000 0.456 259 S N 0.748 116.461 115.700 0.022 0.000 2.515 259 S HA -0.008 4.463 4.470 0.001 0.000 0.285 259 S C 1.061 175.795 174.600 0.224 0.000 1.265 259 S CA -0.104 58.126 58.200 0.050 0.000 1.079 259 S CB 0.211 63.408 63.200 -0.006 0.000 0.877 259 S HN 0.148 nan 8.310 nan 0.000 0.493 260 Y N 5.426 125.799 120.300 0.122 0.000 2.145 260 Y HA 0.057 4.607 4.550 0.001 0.000 0.286 260 Y C -0.526 175.520 175.900 0.243 0.000 1.145 260 Y CA 0.728 58.993 58.100 0.276 0.000 1.148 260 Y CB -2.167 36.432 38.460 0.232 0.000 0.981 260 Y HN 0.593 nan 8.280 nan 0.000 0.507 261 P HA -0.125 nan 4.420 nan 0.000 0.218 261 P C 1.448 178.811 177.300 0.106 0.000 1.148 261 P CA 2.224 65.447 63.100 0.206 0.000 0.822 261 P CB -0.107 31.711 31.700 0.196 0.000 0.784 262 A N -1.104 121.745 122.820 0.049 0.000 1.930 262 A HA -0.125 4.196 4.320 0.001 0.000 0.217 262 A C 2.123 179.625 177.584 -0.137 0.000 1.175 262 A CA 1.293 53.292 52.037 -0.063 0.000 0.627 262 A CB -1.411 17.517 19.000 -0.121 0.000 0.815 262 A HN 0.126 nan 8.150 nan 0.000 0.443 263 I N -2.541 117.935 120.570 -0.157 0.000 2.339 263 I HA -0.067 4.103 4.170 0.001 0.000 0.245 263 I C 1.379 177.235 176.117 -0.435 0.000 1.096 263 I CA 1.017 62.060 61.300 -0.427 0.000 1.408 263 I CB -0.061 37.496 38.000 -0.738 0.000 1.092 263 I HN 0.265 nan 8.210 nan 0.000 0.423 264 F N -0.411 119.514 119.950 -0.041 0.000 2.664 264 F HA 0.263 4.790 4.527 0.001 0.000 0.303 264 F C 0.939 176.733 175.800 -0.010 0.000 1.092 264 F CA -0.086 57.889 58.000 -0.042 0.000 1.305 264 F CB 0.289 39.233 39.000 -0.094 0.000 1.054 264 F HN -0.178 nan 8.300 nan 0.000 0.565 265 S N -0.820 114.958 115.700 0.129 0.000 2.542 265 S HA 0.501 4.971 4.470 0.001 0.000 0.293 265 S C -0.100 174.532 174.600 0.053 0.000 1.089 265 S CA -0.527 57.729 58.200 0.093 0.000 0.961 265 S CB 1.307 64.561 63.200 0.089 0.000 1.062 265 S HN -0.019 nan 8.310 nan 0.000 0.483 266 S N 1.839 117.577 115.700 0.064 0.000 2.573 266 S HA 0.279 4.750 4.470 0.001 0.000 0.277 266 S C 0.350 174.953 174.600 0.005 0.000 1.346 266 S CA 0.037 58.270 58.200 0.056 0.000 1.034 266 S CB 0.500 63.767 63.200 0.111 0.000 0.879 266 S HN 0.799 nan 8.310 nan 0.000 0.528 267 T N 3.838 118.372 114.554 -0.034 0.000 2.899 267 T HA 0.286 4.636 4.350 0.001 0.000 0.295 267 T C 0.230 174.866 174.700 -0.106 0.000 1.033 267 T CA -0.730 61.323 62.100 -0.079 0.000 1.084 267 T CB 0.018 68.827 68.868 -0.099 0.000 0.979 267 T HN 0.475 nan 8.240 nan 0.000 0.532 268 L N 4.256 125.415 121.223 -0.106 0.000 2.543 268 L HA 0.069 4.409 4.340 0.001 0.000 0.285 268 L C 0.365 177.113 176.870 -0.203 0.000 1.236 268 L CA -0.191 54.572 54.840 -0.129 0.000 0.871 268 L CB 0.105 42.098 42.059 -0.111 0.000 1.121 268 L HN 0.549 nan 8.230 nan 0.000 0.501 269 L N 5.527 126.581 121.223 -0.281 0.000 2.418 269 L HA 0.208 4.549 4.340 0.001 0.000 0.265 269 L C -1.156 175.537 176.870 -0.295 0.000 1.143 269 L CA -1.522 53.124 54.840 -0.323 0.000 0.809 269 L CB 0.050 41.916 42.059 -0.321 0.000 1.124 269 L HN 0.342 nan 8.230 nan 0.000 0.456 270 P HA -0.215 nan 4.420 nan 0.000 0.216 270 P C 1.498 178.763 177.300 -0.059 0.000 1.150 270 P CA 1.574 64.624 63.100 -0.083 0.000 0.843 270 P CB -0.065 31.628 31.700 -0.013 0.000 0.787 271 Y N -0.000 120.279 120.300 -0.035 0.000 2.421 271 Y HA -0.059 4.491 4.550 0.001 0.000 0.292 271 Y C 1.713 177.586 175.900 -0.046 0.000 1.136 271 Y CA 0.802 58.887 58.100 -0.025 0.000 1.255 271 Y CB -1.511 36.951 38.460 0.004 0.000 0.991 271 Y HN 0.039 nan 8.280 nan 0.000 0.552 272 E N 1.224 121.077 120.200 -0.579 0.000 2.046 272 E HA -0.109 4.241 4.350 0.001 0.000 0.190 272 E C 2.519 178.899 176.600 -0.366 0.000 0.982 272 E CA 0.906 57.033 56.400 -0.454 0.000 0.800 272 E CB -0.307 29.189 29.700 -0.340 0.000 0.756 272 E HN 0.584 nan 8.360 nan 0.000 0.449 273 A N 1.896 124.564 122.820 -0.253 0.000 1.917 273 A HA -0.193 4.128 4.320 0.001 0.000 0.219 273 A C 2.446 179.938 177.584 -0.154 0.000 1.182 273 A CA 1.936 53.858 52.037 -0.193 0.000 0.633 273 A CB -0.725 18.190 19.000 -0.141 0.000 0.819 273 A HN 0.297 nan 8.150 nan 0.000 0.448 274 A N -0.631 122.126 122.820 -0.105 0.000 1.902 274 A HA 0.134 4.454 4.320 0.001 0.000 0.217 274 A C 2.418 179.958 177.584 -0.074 0.000 1.181 274 A CA 1.880 53.883 52.037 -0.058 0.000 0.623 274 A CB -1.369 17.630 19.000 -0.002 0.000 0.818 274 A HN 0.781 nan 8.150 nan 0.000 0.443 275 G N -0.476 108.257 108.800 -0.112 0.000 2.432 275 G HA2 -0.103 3.858 3.960 0.001 0.000 0.219 275 G HA3 -0.103 3.858 3.960 0.001 0.000 0.219 275 G C 1.301 176.101 174.900 -0.167 0.000 1.135 275 G CA 1.035 46.058 45.100 -0.129 0.000 0.767 275 G HN 0.339 nan 8.290 nan 0.000 0.550 276 L N 0.851 121.935 121.223 -0.232 0.000 2.131 276 L HA 0.016 4.357 4.340 0.001 0.000 0.210 276 L C 2.673 179.527 176.870 -0.025 0.000 1.092 276 L CA 1.252 56.016 54.840 -0.127 0.000 0.759 276 L CB -0.963 40.989 42.059 -0.177 0.000 0.903 276 L HN 0.379 nan 8.230 nan 0.000 0.435 277 E N -1.321 118.846 120.200 -0.055 0.000 2.077 277 E HA -0.190 4.161 4.350 0.001 0.000 0.193 277 E C 1.964 178.539 176.600 -0.040 0.000 0.989 277 E CA 1.712 58.092 56.400 -0.034 0.000 0.800 277 E CB -0.109 29.571 29.700 -0.034 0.000 0.746 277 E HN 0.454 nan 8.360 nan 0.000 0.452 278 T N 0.509 115.033 114.554 -0.050 0.000 2.777 278 T HA -0.116 4.235 4.350 0.001 0.000 0.266 278 T C 2.023 176.655 174.700 -0.112 0.000 1.040 278 T CA 1.598 63.657 62.100 -0.068 0.000 1.141 278 T CB -0.372 68.465 68.868 -0.051 0.000 0.868 278 T HN 0.176 nan 8.240 nan 0.000 0.444 279 T N 2.698 117.195 114.554 -0.095 0.000 2.684 279 T HA -0.093 4.257 4.350 0.001 0.000 0.267 279 T C 1.890 176.450 174.700 -0.234 0.000 1.036 279 T CA 1.038 63.050 62.100 -0.146 0.000 1.148 279 T CB -0.548 68.308 68.868 -0.020 0.000 0.863 279 T HN 0.128 nan 8.240 nan 0.000 0.436 280 L N 1.513 122.682 121.223 -0.090 0.000 2.012 280 L HA -0.116 4.225 4.340 0.001 0.000 0.210 280 L C 2.314 179.034 176.870 -0.249 0.000 1.073 280 L CA 1.852 56.592 54.840 -0.168 0.000 0.748 280 L CB -0.780 41.253 42.059 -0.044 0.000 0.891 280 L HN 0.289 nan 8.230 nan 0.000 0.431 281 E N -0.518 119.587 120.200 -0.157 0.000 2.085 281 E HA -0.246 4.105 4.350 0.001 0.000 0.194 281 E C 2.182 178.698 176.600 -0.140 0.000 0.994 281 E CA 1.459 57.786 56.400 -0.123 0.000 0.801 281 E CB -0.185 29.467 29.700 -0.080 0.000 0.743 281 E HN 0.451 nan 8.360 nan 0.000 0.453 282 I N 0.950 121.401 120.570 -0.197 0.000 2.315 282 I HA -0.223 3.947 4.170 0.001 0.000 0.248 282 I C 2.364 178.370 176.117 -0.185 0.000 1.117 282 I CA 1.235 62.401 61.300 -0.223 0.000 1.404 282 I CB -0.795 36.962 38.000 -0.404 0.000 1.071 282 I HN 0.162 nan 8.210 nan 0.000 0.419 283 I N 0.640 121.058 120.570 -0.252 0.000 2.252 283 I HA -0.259 3.912 4.170 0.001 0.000 0.245 283 I C 2.381 178.442 176.117 -0.092 0.000 1.102 283 I CA 1.172 62.336 61.300 -0.225 0.000 1.385 283 I CB -0.330 37.403 38.000 -0.445 0.000 1.064 283 I HN 0.239 nan 8.210 nan 0.000 0.414 284 E N 0.432 120.573 120.200 -0.100 0.000 2.160 284 E HA -0.214 4.136 4.350 0.001 0.000 0.195 284 E C 2.017 178.641 176.600 0.039 0.000 0.991 284 E CA 1.678 58.099 56.400 0.036 0.000 0.810 284 E CB -0.063 29.650 29.700 0.022 0.000 0.742 284 E HN 0.503 nan 8.360 nan 0.000 0.466 285 S N -0.383 115.314 115.700 -0.004 0.000 2.556 285 S HA 0.244 4.714 4.470 0.001 0.000 0.216 285 S C 1.289 175.897 174.600 0.014 0.000 0.970 285 S CA 0.048 58.253 58.200 0.009 0.000 0.912 285 S CB 0.786 63.986 63.200 -0.000 0.000 0.790 285 S HN 0.167 nan 8.310 nan 0.000 0.504 286 A N 1.407 124.232 122.820 0.008 0.000 2.840 286 A HA 0.326 4.647 4.320 0.001 0.000 0.269 286 A C 0.921 178.523 177.584 0.029 0.000 1.439 286 A CA -0.266 51.781 52.037 0.017 0.000 1.083 286 A CB -0.535 18.467 19.000 0.004 0.000 1.019 286 A HN 0.332 nan 8.150 nan 0.000 0.607 287 D N 1.519 121.937 120.400 0.030 0.000 2.123 287 D HA -0.204 4.436 4.640 0.001 0.000 0.196 287 D C 1.987 178.305 176.300 0.030 0.000 0.992 287 D CA 1.829 55.845 54.000 0.028 0.000 0.833 287 D CB -0.073 40.743 40.800 0.026 0.000 0.954 287 D HN 0.703 nan 8.370 nan 0.000 0.455 288 N N 1.496 120.215 118.700 0.032 0.000 2.043 288 N HA -0.214 4.527 4.740 0.001 0.000 0.193 288 N C 1.627 177.173 175.510 0.061 0.000 1.037 288 N CA 1.198 54.269 53.050 0.036 0.000 0.851 288 N CB -0.755 37.745 38.487 0.022 0.000 1.027 288 N HN 0.210 nan 8.380 nan 0.000 0.422 289 R N 0.207 120.745 120.500 0.063 0.000 2.096 289 R HA 0.091 4.431 4.340 0.001 0.000 0.235 289 R C 2.548 178.901 176.300 0.089 0.000 1.127 289 R CA 0.989 57.146 56.100 0.094 0.000 0.968 289 R CB -0.251 30.098 30.300 0.082 0.000 0.861 289 R HN 0.333 nan 8.270 nan 0.000 0.440 290 R N 0.668 121.197 120.500 0.048 0.000 2.081 290 R HA -0.181 4.160 4.340 0.001 0.000 0.235 290 R C 2.413 178.708 176.300 -0.009 0.000 1.131 290 R CA 1.598 57.702 56.100 0.005 0.000 0.960 290 R CB -0.183 30.110 30.300 -0.012 0.000 0.856 290 R HN 0.312 nan 8.270 nan 0.000 0.436 291 Q N -0.426 119.388 119.800 0.022 0.000 2.046 291 Q HA -0.236 4.104 4.340 0.001 0.000 0.200 291 Q C 2.005 178.038 176.000 0.054 0.000 0.975 291 Q CA 1.828 57.645 55.803 0.024 0.000 0.836 291 Q CB -0.097 28.664 28.738 0.038 0.000 0.896 291 Q HN 0.375 nan 8.270 nan 0.000 0.428 292 H N -0.016 119.051 119.070 -0.003 0.000 2.319 292 H HA -0.166 4.390 4.556 0.001 0.000 0.299 292 H C 1.802 177.133 175.328 0.006 0.000 1.092 292 H CA 1.803 57.854 56.048 0.005 0.000 1.302 292 H CB -0.345 29.426 29.762 0.015 0.000 1.373 292 H HN 0.321 nan 8.280 nan 0.000 0.497 293 L N 0.624 121.809 121.223 -0.063 0.000 2.012 293 L HA -0.150 4.191 4.340 0.001 0.000 0.210 293 L C 2.020 178.817 176.870 -0.121 0.000 1.073 293 L CA 2.545 57.320 54.840 -0.108 0.000 0.748 293 L CB -1.117 40.932 42.059 -0.017 0.000 0.891 293 L HN 0.442 nan 8.230 nan 0.000 0.431 294 D N -1.127 119.213 120.400 -0.100 0.000 2.123 294 D HA -0.211 4.429 4.640 0.001 0.000 0.196 294 D C 2.214 178.467 176.300 -0.078 0.000 0.992 294 D CA 1.457 55.401 54.000 -0.094 0.000 0.833 294 D CB 0.023 40.766 40.800 -0.095 0.000 0.954 294 D HN 0.315 nan 8.370 nan 0.000 0.455 295 R N -0.573 119.876 120.500 -0.085 0.000 2.066 295 R HA -0.061 4.279 4.340 0.001 0.000 0.232 295 R C 2.321 178.563 176.300 -0.096 0.000 1.131 295 R CA 0.992 57.051 56.100 -0.069 0.000 0.955 295 R CB -0.377 29.901 30.300 -0.036 0.000 0.851 295 R HN 0.332 nan 8.270 nan 0.000 0.432 296 M N 0.606 120.093 119.600 -0.188 0.000 2.108 296 M HA -0.097 4.383 4.480 0.001 0.000 0.261 296 M C 2.435 178.683 176.300 -0.085 0.000 1.066 296 M CA 1.590 56.792 55.300 -0.164 0.000 1.107 296 M CB -1.193 31.246 32.600 -0.268 0.000 1.356 296 M HN 0.160 nan 8.290 nan 0.000 0.406 297 A N -0.253 122.520 122.820 -0.079 0.000 1.898 297 A HA -0.180 4.141 4.320 0.001 0.000 0.216 297 A C 2.395 179.964 177.584 -0.025 0.000 1.181 297 A CA 1.824 53.837 52.037 -0.040 0.000 0.620 297 A CB -0.694 18.284 19.000 -0.036 0.000 0.819 297 A HN 0.492 nan 8.150 nan 0.000 0.442 298 R N -0.195 120.288 120.500 -0.028 0.000 2.092 298 R HA -0.093 4.248 4.340 0.001 0.000 0.231 298 R C 2.071 178.364 176.300 -0.012 0.000 1.119 298 R CA 1.600 57.692 56.100 -0.014 0.000 0.970 298 R CB -0.201 30.092 30.300 -0.012 0.000 0.864 298 R HN 0.482 nan 8.270 nan 0.000 0.440 299 K N 0.431 120.820 120.400 -0.018 0.000 2.026 299 K HA -0.142 4.178 4.320 0.001 0.000 0.208 299 K C 2.111 178.707 176.600 -0.007 0.000 1.048 299 K CA 1.286 57.567 56.287 -0.011 0.000 0.929 299 K CB -0.174 32.318 32.500 -0.013 0.000 0.713 299 K HN 0.251 nan 8.250 nan 0.000 0.439 300 L N 0.875 122.092 121.223 -0.010 0.000 2.027 300 L HA -0.212 4.129 4.340 0.001 0.000 0.206 300 L C 2.531 179.397 176.870 -0.007 0.000 1.074 300 L CA 1.280 56.117 54.840 -0.005 0.000 0.745 300 L CB -0.177 41.881 42.059 -0.001 0.000 0.898 300 L HN 0.205 nan 8.230 nan 0.000 0.433 301 R N -0.108 120.389 120.500 -0.006 0.000 2.103 301 R HA -0.232 4.108 4.340 0.001 0.000 0.234 301 R C 2.199 178.495 176.300 -0.006 0.000 1.132 301 R CA 2.069 58.167 56.100 -0.004 0.000 0.925 301 R CB -0.575 29.726 30.300 0.002 0.000 0.842 301 R HN 0.319 nan 8.270 nan 0.000 0.430 302 I N -0.002 120.566 120.570 -0.003 0.000 2.118 302 I HA -0.285 3.886 4.170 0.001 0.000 0.241 302 I C 2.571 178.685 176.117 -0.006 0.000 1.070 302 I CA 1.804 63.102 61.300 -0.003 0.000 1.327 302 I CB -0.713 37.287 38.000 -0.000 0.000 1.034 302 I HN 0.413 nan 8.210 nan 0.000 0.405 303 G N 0.563 109.360 108.800 -0.006 0.000 2.469 303 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 303 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 303 G C 1.664 176.554 174.900 -0.016 0.000 1.150 303 G CA 0.783 45.879 45.100 -0.006 0.000 0.763 303 G HN 0.315 nan 8.290 nan 0.000 0.561 304 L N 0.423 121.631 121.223 -0.024 0.000 2.131 304 L HA -0.008 4.333 4.340 0.001 0.000 0.206 304 L C 3.175 180.014 176.870 -0.053 0.000 1.087 304 L CA 0.851 55.662 54.840 -0.048 0.000 0.767 304 L CB -0.394 41.632 42.059 -0.055 0.000 0.917 304 L HN 0.159 nan 8.230 nan 0.000 0.441 305 S N -0.127 115.553 115.700 -0.033 0.000 2.365 305 S HA -0.271 4.200 4.470 0.001 0.000 0.225 305 S C 1.877 176.464 174.600 -0.023 0.000 1.039 305 S CA 1.434 59.619 58.200 -0.025 0.000 1.033 305 S CB -0.290 62.904 63.200 -0.011 0.000 0.887 305 S HN 0.467 nan 8.310 nan 0.000 0.447 306 Q N -0.012 119.778 119.800 -0.017 0.000 2.439 306 Q HA -0.004 4.336 4.340 0.001 0.000 0.211 306 Q C 1.340 177.330 176.000 -0.016 0.000 0.978 306 Q CA 0.562 56.358 55.803 -0.012 0.000 0.897 306 Q CB -0.198 28.536 28.738 -0.006 0.000 0.956 306 Q HN 0.306 nan 8.270 nan 0.000 0.483 307 L N -1.080 120.125 121.223 -0.031 0.000 2.478 307 L HA 0.083 4.424 4.340 0.001 0.000 0.223 307 L C 1.407 178.252 176.870 -0.042 0.000 1.140 307 L CA 1.477 56.292 54.840 -0.041 0.000 0.842 307 L CB -0.358 41.657 42.059 -0.072 0.000 0.953 307 L HN 0.351 nan 8.230 nan 0.000 0.452 308 G N -0.919 107.860 108.800 -0.035 0.000 2.141 308 G HA2 -0.264 3.696 3.960 0.001 0.000 0.242 308 G HA3 -0.264 3.696 3.960 0.001 0.000 0.242 308 G C 0.358 175.237 174.900 -0.034 0.000 0.982 308 G CA 0.121 45.208 45.100 -0.022 0.000 0.662 308 G HN 0.261 nan 8.290 nan 0.000 0.527 309 L N 1.283 122.459 121.223 -0.078 0.000 2.417 309 L HA 0.389 4.730 4.340 0.001 0.000 0.268 309 L C 1.048 177.893 176.870 -0.042 0.000 1.158 309 L CA -0.214 54.559 54.840 -0.111 0.000 0.819 309 L CB 0.827 42.746 42.059 -0.234 0.000 1.112 309 L HN 0.098 nan 8.230 nan 0.000 0.458 310 T N 4.514 119.066 114.554 -0.003 0.000 2.769 310 T HA 0.301 4.651 4.350 0.001 0.000 0.293 310 T C 0.059 174.764 174.700 0.009 0.000 0.931 310 T CA 0.055 62.167 62.100 0.020 0.000 1.139 310 T CB -0.123 68.776 68.868 0.052 0.000 0.881 310 T HN 0.178 nan 8.240 nan 0.000 0.532 311 I N 4.610 125.185 120.570 0.007 0.000 2.495 311 I HA 0.287 4.457 4.170 0.001 0.000 0.277 311 I C 1.157 177.289 176.117 0.025 0.000 1.045 311 I CA -0.447 60.857 61.300 0.006 0.000 1.135 311 I CB 1.204 39.199 38.000 -0.007 0.000 1.241 311 I HN 0.616 nan 8.210 nan 0.000 0.469 312 R N 1.544 122.066 120.500 0.038 0.000 2.193 312 R HA 0.020 4.361 4.340 0.001 0.000 0.213 312 R C 1.132 177.472 176.300 0.066 0.000 1.055 312 R CA 0.226 56.364 56.100 0.063 0.000 0.995 312 R CB 0.193 30.547 30.300 0.091 0.000 0.893 312 R HN 0.521 nan 8.270 nan 0.000 0.459 313 S N 1.488 117.217 115.700 0.048 0.000 2.558 313 S HA -0.095 4.375 4.470 0.001 0.000 0.291 313 S C 0.366 174.996 174.600 0.049 0.000 1.306 313 S CA 0.230 58.459 58.200 0.047 0.000 1.056 313 S CB 0.444 63.657 63.200 0.023 0.000 0.836 313 S HN 0.290 nan 8.310 nan 0.000 0.504 314 E N 2.227 122.463 120.200 0.060 0.000 2.789 314 E HA 0.237 4.587 4.350 0.001 0.000 0.208 314 E C -0.181 176.458 176.600 0.064 0.000 0.988 314 E CA -0.335 56.099 56.400 0.057 0.000 1.092 314 E CB 0.639 30.378 29.700 0.065 0.000 1.066 314 E HN 0.633 nan 8.360 nan 0.000 0.465 315 S N -0.190 115.538 115.700 0.048 0.000 2.843 315 S HA 0.063 4.533 4.470 0.001 0.000 0.301 315 S C 0.599 175.203 174.600 0.006 0.000 1.206 315 S CA -0.824 57.406 58.200 0.050 0.000 0.875 315 S CB 0.802 64.021 63.200 0.032 0.000 1.248 315 S HN 0.042 nan 8.310 nan 0.000 0.555 316 Q N 0.367 120.148 119.800 -0.033 0.000 2.482 316 Q HA 0.218 4.558 4.340 0.001 0.000 0.209 316 Q C -0.059 175.921 176.000 -0.033 0.000 0.961 316 Q CA 0.551 56.317 55.803 -0.061 0.000 0.945 316 Q CB -0.509 28.143 28.738 -0.143 0.000 1.012 316 Q HN 0.731 nan 8.270 nan 0.000 0.515 317 I N 1.732 122.278 120.570 -0.040 0.000 2.312 317 I HA 0.317 4.487 4.170 0.001 0.000 0.290 317 I C -0.756 175.350 176.117 -0.017 0.000 1.008 317 I CA -0.995 60.293 61.300 -0.019 0.000 1.226 317 I CB 1.104 39.059 38.000 -0.075 0.000 1.371 317 I HN -0.037 nan 8.210 nan 0.000 0.468 318 I N 5.524 126.091 120.570 -0.005 0.000 2.389 318 I HA 0.413 4.583 4.170 0.001 0.000 0.288 318 I C 0.500 176.607 176.117 -0.018 0.000 0.999 318 I CA -0.023 61.273 61.300 -0.006 0.000 1.129 318 I CB 1.931 39.934 38.000 0.006 0.000 1.288 318 I HN 0.532 nan 8.210 nan 0.000 0.444 319 G N 7.200 115.982 108.800 -0.029 0.000 2.415 319 G HA2 0.583 4.543 3.960 0.001 0.000 0.317 319 G HA3 0.583 4.543 3.960 0.001 0.000 0.317 319 G C -0.524 174.378 174.900 0.003 0.000 1.152 319 G CA -0.523 44.554 45.100 -0.037 0.000 0.956 319 G HN 0.460 nan 8.290 nan 0.000 0.458 320 L N 2.525 123.771 121.223 0.038 0.000 2.315 320 L HA 0.223 4.563 4.340 0.001 0.000 0.283 320 L C 0.320 177.271 176.870 0.135 0.000 1.089 320 L CA -0.201 54.704 54.840 0.109 0.000 0.833 320 L CB 0.817 42.985 42.059 0.181 0.000 1.170 320 L HN 0.520 nan 8.230 nan 0.000 0.442 321 E N 2.237 122.537 120.200 0.167 0.000 2.052 321 E HA 0.107 4.457 4.350 0.001 0.000 0.283 321 E C 0.359 177.041 176.600 0.137 0.000 1.071 321 E CA -0.154 56.318 56.400 0.120 0.000 0.851 321 E CB 0.734 30.492 29.700 0.098 0.000 1.066 321 E HN 0.607 nan 8.360 nan 0.000 0.396 322 T N 0.188 114.736 114.554 -0.010 0.000 3.174 322 T HA 0.353 4.703 4.350 0.001 0.000 0.269 322 T C 1.068 175.604 174.700 -0.275 0.000 1.017 322 T CA -0.045 61.915 62.100 -0.234 0.000 0.899 322 T CB 0.375 69.061 68.868 -0.305 0.000 1.077 322 T HN 0.611 nan 8.240 nan 0.000 0.552 323 G N 3.029 111.800 108.800 -0.047 0.000 2.591 323 G HA2 -0.310 3.651 3.960 0.001 0.000 0.298 323 G HA3 -0.310 3.651 3.960 0.001 0.000 0.298 323 G C -0.258 174.633 174.900 -0.015 0.000 1.195 323 G CA 0.336 45.477 45.100 0.070 0.000 0.989 323 G HN 0.945 nan 8.290 nan 0.000 0.551 324 D N 0.693 121.099 120.400 0.010 0.000 2.411 324 D HA 0.381 5.021 4.640 0.001 0.000 0.251 324 D C 1.303 177.546 176.300 -0.094 0.000 1.201 324 D CA 0.280 54.267 54.000 -0.022 0.000 0.996 324 D CB 0.330 41.145 40.800 0.025 0.000 1.101 324 D HN 0.640 nan 8.370 nan 0.000 0.504 325 E N -0.616 119.530 120.200 -0.090 0.000 2.106 325 E HA -0.185 4.165 4.350 0.001 0.000 0.192 325 E C 2.088 178.611 176.600 -0.128 0.000 0.984 325 E CA 0.974 57.305 56.400 -0.116 0.000 0.806 325 E CB -0.030 29.592 29.700 -0.129 0.000 0.750 325 E HN 0.495 nan 8.360 nan 0.000 0.458 326 R N 0.966 121.402 120.500 -0.108 0.000 2.080 326 R HA -0.147 4.193 4.340 0.001 0.000 0.236 326 R C 2.122 178.336 176.300 -0.143 0.000 1.137 326 R CA 1.798 57.837 56.100 -0.101 0.000 0.943 326 R CB -0.676 29.588 30.300 -0.061 0.000 0.846 326 R HN 0.048 nan 8.270 nan 0.000 0.431 327 N N 0.246 118.834 118.700 -0.187 0.000 2.223 327 N HA -0.110 4.631 4.740 0.001 0.000 0.185 327 N C 1.312 176.570 175.510 -0.421 0.000 1.016 327 N CA 1.762 54.606 53.050 -0.344 0.000 0.863 327 N CB -0.076 38.030 38.487 -0.636 0.000 0.983 327 N HN 0.220 nan 8.380 nan 0.000 0.429 328 T N -0.306 114.055 114.554 -0.321 0.000 2.857 328 T HA -0.102 4.248 4.350 0.001 0.000 0.266 328 T C 1.511 176.054 174.700 -0.261 0.000 1.048 328 T CA 1.021 62.946 62.100 -0.291 0.000 1.139 328 T CB -0.235 68.524 68.868 -0.183 0.000 0.874 328 T HN 0.400 nan 8.240 nan 0.000 0.455 329 E N 1.206 121.281 120.200 -0.207 0.000 2.051 329 E HA -0.179 4.171 4.350 0.001 0.000 0.192 329 E C 2.099 178.574 176.600 -0.207 0.000 0.991 329 E CA 1.112 57.411 56.400 -0.168 0.000 0.799 329 E CB 0.034 29.660 29.700 -0.122 0.000 0.748 329 E HN 0.381 nan 8.360 nan 0.000 0.449 330 K N 0.049 120.301 120.400 -0.247 0.000 2.032 330 K HA -0.148 4.173 4.320 0.001 0.000 0.209 330 K C 2.223 178.460 176.600 -0.605 0.000 1.048 330 K CA 1.633 57.754 56.287 -0.278 0.000 0.927 330 K CB -0.148 32.257 32.500 -0.158 0.000 0.712 330 K HN 0.083 nan 8.250 nan 0.000 0.441 331 V N 1.502 120.871 119.914 -0.908 0.000 2.343 331 V HA -0.242 3.878 4.120 0.001 0.000 0.247 331 V C 2.473 178.289 176.094 -0.464 0.000 1.051 331 V CA 1.696 63.353 62.300 -1.073 0.000 1.036 331 V CB -0.592 30.677 31.823 -0.923 0.000 0.654 331 V HN 0.347 nan 8.190 nan 0.000 0.451 332 R N 0.239 120.544 120.500 -0.324 0.000 2.083 332 R HA -0.223 4.117 4.340 0.001 0.000 0.237 332 R C 2.067 178.248 176.300 -0.198 0.000 1.137 332 R CA 2.356 58.332 56.100 -0.207 0.000 0.951 332 R CB -0.480 29.730 30.300 -0.151 0.000 0.851 332 R HN 0.504 nan 8.270 nan 0.000 0.434 333 D N -0.453 119.847 120.400 -0.167 0.000 2.104 333 D HA -0.206 4.434 4.640 0.001 0.000 0.194 333 D C 1.642 177.894 176.300 -0.080 0.000 0.994 333 D CA 1.319 55.254 54.000 -0.109 0.000 0.830 333 D CB -0.582 40.185 40.800 -0.055 0.000 0.959 333 D HN 0.306 nan 8.370 nan 0.000 0.452 334 Y N 0.999 121.193 120.300 -0.176 0.000 2.097 334 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 334 Y C 2.121 177.966 175.900 -0.092 0.000 1.152 334 Y CA 1.215 59.270 58.100 -0.074 0.000 1.136 334 Y CB -0.425 38.041 38.460 0.011 0.000 0.975 334 Y HN -0.126 nan 8.280 nan 0.000 0.498 335 L N 0.883 122.078 121.223 -0.047 0.000 2.013 335 L HA -0.268 4.072 4.340 0.001 0.000 0.212 335 L C 2.363 179.034 176.870 -0.332 0.000 1.073 335 L CA 2.126 56.880 54.840 -0.144 0.000 0.753 335 L CB -1.122 40.877 42.059 -0.100 0.000 0.890 335 L HN 0.354 nan 8.230 nan 0.000 0.432 336 E N -1.337 118.593 120.200 -0.451 0.000 2.047 336 E HA -0.168 4.182 4.350 0.001 0.000 0.191 336 E C 2.234 178.606 176.600 -0.380 0.000 0.987 336 E CA 1.325 57.262 56.400 -0.771 0.000 0.799 336 E CB -0.184 29.060 29.700 -0.760 0.000 0.752 336 E HN 0.382 nan 8.360 nan 0.000 0.449 337 S N 1.380 116.944 115.700 -0.226 0.000 2.368 337 S HA -0.129 4.341 4.470 0.001 0.000 0.226 337 S C 0.958 175.484 174.600 -0.124 0.000 1.044 337 S CA 0.972 59.097 58.200 -0.124 0.000 1.062 337 S CB -0.388 62.744 63.200 -0.113 0.000 0.931 337 S HN 0.258 nan 8.310 nan 0.000 0.440 338 N N 0.861 119.425 118.700 -0.226 0.000 2.444 338 N HA 0.186 4.927 4.740 0.001 0.000 0.255 338 N C 0.566 176.023 175.510 -0.089 0.000 1.255 338 N CA 0.263 53.213 53.050 -0.166 0.000 0.933 338 N CB 0.254 38.581 38.487 -0.267 0.000 1.143 338 N HN 0.308 nan 8.380 nan 0.000 0.453 339 G N -0.166 108.639 108.800 0.008 0.000 3.392 339 G HA2 0.272 4.232 3.960 0.001 0.000 0.247 339 G HA3 0.272 4.232 3.960 0.001 0.000 0.247 339 G C -0.277 174.721 174.900 0.162 0.000 1.161 339 G CA -0.153 45.023 45.100 0.128 0.000 1.739 339 G HN 0.287 nan 8.290 nan 0.000 0.619 340 V N 0.568 120.494 119.914 0.020 0.000 2.407 340 V HA 0.471 4.591 4.120 0.001 0.000 0.291 340 V C -0.970 175.061 176.094 -0.104 0.000 1.018 340 V CA -0.804 61.519 62.300 0.038 0.000 0.842 340 V CB 1.244 33.069 31.823 0.003 0.000 0.996 340 V HN 0.277 nan 8.190 nan 0.000 0.426 341 F N 3.400 123.369 119.950 0.031 0.000 2.443 341 F HA 0.694 5.222 4.527 0.001 0.000 0.369 341 F C 0.963 176.794 175.800 0.052 0.000 1.090 341 F CA -0.306 57.715 58.000 0.034 0.000 1.129 341 F CB 1.633 40.650 39.000 0.028 0.000 1.367 341 F HN 0.611 nan 8.300 nan 0.000 0.465 342 G N 0.612 109.495 108.800 0.138 0.000 2.583 342 G HA2 0.519 4.479 3.960 0.001 0.000 0.280 342 G HA3 0.519 4.479 3.960 0.001 0.000 0.280 342 G C -0.858 174.142 174.900 0.166 0.000 1.376 342 G CA -0.642 44.545 45.100 0.145 0.000 1.043 342 G HN 0.375 nan 8.290 nan 0.000 0.538 343 S N -0.874 114.945 115.700 0.198 0.000 2.478 343 S HA 0.401 4.871 4.470 0.001 0.000 0.312 343 S C -0.123 174.637 174.600 0.267 0.000 1.094 343 S CA -0.409 57.930 58.200 0.232 0.000 1.081 343 S CB 1.678 65.074 63.200 0.327 0.000 1.007 343 S HN 0.437 nan 8.310 nan 0.000 0.475 344 V N 4.703 124.709 119.914 0.154 0.000 2.450 344 V HA 0.164 4.284 4.120 0.001 0.000 0.281 344 V C -0.620 175.559 176.094 0.143 0.000 1.019 344 V CA 0.362 62.744 62.300 0.138 0.000 1.062 344 V CB -0.638 31.224 31.823 0.065 0.000 0.979 344 V HN 0.675 nan 8.190 nan 0.000 0.477 345 F N 5.244 125.214 119.950 0.034 0.000 2.411 345 F HA 0.621 5.148 4.527 0.000 0.000 0.352 345 F C 0.618 176.432 175.800 0.024 0.000 1.123 345 F CA -0.413 57.609 58.000 0.037 0.000 1.044 345 F CB 1.203 40.215 39.000 0.020 0.000 1.135 345 F HN 0.734 nan 8.300 nan 0.000 0.461 346 C N 2.213 121.584 119.300 0.118 0.000 3.295 346 C HA 0.691 5.152 4.460 0.001 0.000 0.370 346 C C -0.244 174.804 174.990 0.098 0.000 1.974 346 C CA -1.489 57.586 59.018 0.095 0.000 1.282 346 C CB 1.645 29.433 27.740 0.081 0.000 2.380 346 C HN 0.852 nan 8.230 nan 0.000 0.443 347 R N 1.410 121.969 120.500 0.098 0.000 2.404 347 R HA 0.392 4.732 4.340 0.001 0.000 0.315 347 R C -2.312 174.085 176.300 0.162 0.000 1.032 347 R CA -0.048 56.118 56.100 0.110 0.000 0.992 347 R CB -0.204 30.162 30.300 0.111 0.000 0.959 347 R HN 0.730 nan 8.270 nan 0.000 0.428 348 P HA 0.202 nan 4.420 nan 0.000 0.323 348 P C 0.436 177.756 177.300 0.034 0.000 1.344 348 P CA 0.107 63.248 63.100 0.070 0.000 1.189 348 P CB 1.146 32.883 31.700 0.062 0.000 1.622 349 A N 0.505 123.357 122.820 0.053 0.000 1.930 349 A HA 0.154 4.474 4.320 0.001 0.000 0.215 349 A C 1.290 178.903 177.584 0.047 0.000 1.176 349 A CA 1.873 53.953 52.037 0.072 0.000 0.632 349 A CB -1.040 18.054 19.000 0.156 0.000 0.819 349 A HN 0.351 nan 8.150 nan 0.000 0.445 350 T N -2.562 112.016 114.554 0.041 0.000 2.926 350 T HA 0.549 4.899 4.350 0.001 0.000 0.289 350 T C 0.161 174.849 174.700 -0.019 0.000 1.054 350 T CA 0.040 62.131 62.100 -0.015 0.000 1.015 350 T CB 1.277 70.144 68.868 -0.003 0.000 1.167 350 T HN 0.551 nan 8.240 nan 0.000 0.526 351 S N 0.133 115.808 115.700 -0.042 0.000 2.584 351 S HA 0.208 4.679 4.470 0.001 0.000 0.270 351 S C 1.156 175.745 174.600 -0.017 0.000 1.346 351 S CA -0.639 57.545 58.200 -0.028 0.000 1.018 351 S CB 0.697 63.875 63.200 -0.037 0.000 0.899 351 S HN 0.977 nan 8.310 nan 0.000 0.542 352 K N 0.777 121.169 120.400 -0.014 0.000 2.280 352 K HA -0.058 4.263 4.320 0.001 0.000 0.202 352 K C 0.423 177.007 176.600 -0.026 0.000 1.047 352 K CA 1.209 57.483 56.287 -0.022 0.000 0.942 352 K CB -0.194 32.285 32.500 -0.036 0.000 0.739 352 K HN 0.607 nan 8.250 nan 0.000 0.457 353 N N 0.559 119.248 118.700 -0.018 0.000 2.214 353 N HA 0.038 4.778 4.740 0.001 0.000 0.214 353 N C -0.646 174.868 175.510 0.006 0.000 1.132 353 N CA 0.270 53.318 53.050 -0.003 0.000 0.856 353 N CB 1.063 39.551 38.487 0.002 0.000 1.020 353 N HN 0.067 nan 8.380 nan 0.000 0.509 354 K N 0.974 121.367 120.400 -0.013 0.000 3.278 354 K HA 0.231 4.551 4.320 0.001 0.000 0.200 354 K C -0.458 176.124 176.600 -0.030 0.000 1.107 354 K CA -0.380 55.895 56.287 -0.021 0.000 0.923 354 K CB 0.618 33.090 32.500 -0.047 0.000 0.787 354 K HN 0.039 nan 8.250 nan 0.000 0.481 355 N N 1.418 120.106 118.700 -0.020 0.000 2.415 355 N HA 0.284 5.024 4.740 0.001 0.000 0.248 355 N C -0.010 175.499 175.510 -0.002 0.000 1.271 355 N CA 0.301 53.349 53.050 -0.004 0.000 0.913 355 N CB 1.106 39.579 38.487 -0.023 0.000 1.129 355 N HN 0.166 nan 8.380 nan 0.000 0.444 356 I N 0.964 121.561 120.570 0.044 0.000 2.730 356 I HA 0.372 4.543 4.170 0.001 0.000 0.298 356 I C -0.279 175.891 176.117 0.089 0.000 1.089 356 I CA -0.618 60.705 61.300 0.039 0.000 1.041 356 I CB 2.246 40.237 38.000 -0.015 0.000 1.235 356 I HN 0.226 nan 8.210 nan 0.000 0.423 357 I N 5.090 125.699 120.570 0.065 0.000 2.330 357 I HA 0.366 4.537 4.170 0.001 0.000 0.286 357 I C 0.079 176.245 176.117 0.082 0.000 1.025 357 I CA -0.468 60.885 61.300 0.089 0.000 1.197 357 I CB 0.936 38.966 38.000 0.049 0.000 1.358 357 I HN 0.473 nan 8.210 nan 0.000 0.467 358 R N 5.889 126.456 120.500 0.112 0.000 2.265 358 R HA 0.418 4.759 4.340 0.001 0.000 0.314 358 R C -1.242 175.108 176.300 0.084 0.000 1.053 358 R CA -0.707 55.411 56.100 0.031 0.000 0.931 358 R CB 0.750 30.983 30.300 -0.112 0.000 1.024 358 R HN 0.385 nan 8.270 nan 0.000 0.457 359 L N 3.456 124.714 121.223 0.058 0.000 2.262 359 L HA 0.294 4.635 4.340 0.001 0.000 0.288 359 L C -0.453 176.472 176.870 0.092 0.000 1.035 359 L CA 0.220 55.109 54.840 0.081 0.000 0.820 359 L CB 1.614 43.711 42.059 0.062 0.000 1.204 359 L HN 0.569 nan 8.230 nan 0.000 0.424 360 S N 4.819 120.603 115.700 0.140 0.000 2.429 360 S HA 0.631 5.101 4.470 0.001 0.000 0.302 360 S C 0.009 174.731 174.600 0.202 0.000 1.115 360 S CA -0.619 57.703 58.200 0.204 0.000 1.095 360 S CB 0.910 64.276 63.200 0.277 0.000 0.987 360 S HN 0.354 nan 8.310 nan 0.000 0.474 361 L N 3.689 125.023 121.223 0.186 0.000 2.399 361 L HA 0.502 4.842 4.340 0.001 0.000 0.266 361 L C 0.242 177.253 176.870 0.235 0.000 1.114 361 L CA -0.575 54.356 54.840 0.152 0.000 0.804 361 L CB 0.827 42.928 42.059 0.071 0.000 1.146 361 L HN 0.747 nan 8.230 nan 0.000 0.451 362 N N -1.936 116.873 118.700 0.180 0.000 2.405 362 N HA 0.211 4.951 4.740 0.001 0.000 0.285 362 N C 0.115 175.712 175.510 0.145 0.000 1.262 362 N CA -0.511 52.658 53.050 0.199 0.000 0.773 362 N CB 1.366 39.958 38.487 0.175 0.000 1.490 362 N HN 0.409 nan 8.380 nan 0.000 0.486 363 S N -1.509 114.286 115.700 0.159 0.000 2.595 363 S HA -0.068 4.402 4.470 0.001 0.000 0.235 363 S C 0.183 174.927 174.600 0.240 0.000 0.974 363 S CA 0.690 59.007 58.200 0.194 0.000 0.942 363 S CB -0.395 62.909 63.200 0.174 0.000 0.766 363 S HN 0.580 nan 8.310 nan 0.000 0.536 364 D N 0.953 121.453 120.400 0.165 0.000 2.354 364 D HA 0.213 4.853 4.640 0.001 0.000 0.209 364 D C 0.182 176.569 176.300 0.145 0.000 1.015 364 D CA 0.010 54.092 54.000 0.137 0.000 0.867 364 D CB 0.205 41.059 40.800 0.091 0.000 0.933 364 D HN 0.246 nan 8.370 nan 0.000 0.520 365 V N 2.572 122.571 119.914 0.143 0.000 2.655 365 V HA 0.080 4.200 4.120 0.001 0.000 0.300 365 V C 0.520 176.721 176.094 0.178 0.000 1.044 365 V CA -0.308 62.063 62.300 0.119 0.000 1.095 365 V CB 0.700 32.570 31.823 0.078 0.000 0.952 365 V HN 0.252 nan 8.190 nan 0.000 0.485 366 N N 2.356 121.144 118.700 0.146 0.000 2.531 366 N HA 0.285 5.026 4.740 0.001 0.000 0.290 366 N C 0.416 175.992 175.510 0.110 0.000 1.257 366 N CA -0.933 52.223 53.050 0.176 0.000 0.863 366 N CB 0.647 39.208 38.487 0.123 0.000 1.320 366 N HN 0.403 nan 8.380 nan 0.000 0.538 367 D N -0.475 119.994 120.400 0.115 0.000 2.190 367 D HA -0.206 4.435 4.640 0.001 0.000 0.200 367 D C 1.004 177.337 176.300 0.054 0.000 0.992 367 D CA 1.262 55.306 54.000 0.073 0.000 0.854 367 D CB 0.229 41.073 40.800 0.075 0.000 0.936 367 D HN 0.799 nan 8.370 nan 0.000 0.462 368 E N 0.531 120.764 120.200 0.055 0.000 2.046 368 E HA -0.153 4.197 4.350 0.001 0.000 0.190 368 E C 2.025 178.652 176.600 0.046 0.000 0.982 368 E CA 0.601 57.028 56.400 0.045 0.000 0.800 368 E CB 0.163 29.888 29.700 0.042 0.000 0.756 368 E HN 0.233 nan 8.360 nan 0.000 0.449 369 Q N 0.215 120.046 119.800 0.052 0.000 2.096 369 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 369 Q C 2.231 178.260 176.000 0.048 0.000 0.982 369 Q CA 1.364 57.199 55.803 0.053 0.000 0.850 369 Q CB -0.054 28.721 28.738 0.061 0.000 0.901 369 Q HN 0.364 nan 8.270 nan 0.000 0.422 370 I N 0.939 121.534 120.570 0.042 0.000 2.052 370 I HA -0.315 3.856 4.170 0.001 0.000 0.235 370 I C 2.446 178.581 176.117 0.031 0.000 1.046 370 I CA 1.693 63.012 61.300 0.031 0.000 1.308 370 I CB -1.737 36.274 38.000 0.019 0.000 1.031 370 I HN 0.186 nan 8.210 nan 0.000 0.395 371 A N 0.825 123.664 122.820 0.031 0.000 1.915 371 A HA -0.358 3.963 4.320 0.001 0.000 0.220 371 A C 2.371 179.976 177.584 0.034 0.000 1.198 371 A CA 2.932 54.987 52.037 0.030 0.000 0.647 371 A CB -0.833 18.185 19.000 0.030 0.000 0.825 371 A HN 0.447 nan 8.150 nan 0.000 0.456 372 K N -0.037 120.386 120.400 0.038 0.000 2.063 372 K HA -0.109 4.211 4.320 0.001 0.000 0.208 372 K C 1.616 178.243 176.600 0.044 0.000 1.048 372 K CA 2.006 58.318 56.287 0.042 0.000 0.928 372 K CB -0.539 31.987 32.500 0.044 0.000 0.713 372 K HN 0.534 nan 8.250 nan 0.000 0.442 373 I N 0.354 120.950 120.570 0.044 0.000 2.286 373 I HA -0.234 3.936 4.170 0.001 0.000 0.248 373 I C 2.099 178.239 176.117 0.039 0.000 1.115 373 I CA 1.123 62.450 61.300 0.044 0.000 1.392 373 I CB -0.233 37.793 38.000 0.043 0.000 1.065 373 I HN 0.141 nan 8.210 nan 0.000 0.418 374 I N 0.407 120.995 120.570 0.030 0.000 2.286 374 I HA -0.278 3.893 4.170 0.001 0.000 0.248 374 I C 2.603 178.741 176.117 0.035 0.000 1.115 374 I CA 1.432 62.745 61.300 0.021 0.000 1.392 374 I CB -0.386 37.623 38.000 0.016 0.000 1.065 374 I HN 0.282 nan 8.210 nan 0.000 0.418 375 E N 0.837 121.065 120.200 0.045 0.000 2.047 375 E HA -0.173 4.177 4.350 0.001 0.000 0.191 375 E C 2.351 179.005 176.600 0.090 0.000 0.987 375 E CA 1.390 57.826 56.400 0.060 0.000 0.799 375 E CB 0.173 29.905 29.700 0.054 0.000 0.752 375 E HN 0.255 nan 8.360 nan 0.000 0.449 376 V N 0.589 120.556 119.914 0.089 0.000 2.343 376 V HA -0.329 3.791 4.120 0.001 0.000 0.247 376 V C 2.461 178.682 176.094 0.213 0.000 1.051 376 V CA 1.607 63.983 62.300 0.128 0.000 1.036 376 V CB -0.485 31.378 31.823 0.068 0.000 0.654 376 V HN 0.517 nan 8.190 nan 0.000 0.451 377 C N -0.859 118.521 119.300 0.134 0.000 2.450 377 C HA -0.090 4.370 4.460 0.001 0.000 0.279 377 C C 3.232 178.263 174.990 0.068 0.000 1.335 377 C CA 1.232 60.310 59.018 0.101 0.000 1.749 377 C CB -0.859 26.875 27.740 -0.010 0.000 1.963 377 C HN 0.632 nan 8.230 nan 0.000 0.501 378 S N 0.898 116.637 115.700 0.064 0.000 2.356 378 S HA -0.180 4.291 4.470 0.001 0.000 0.223 378 S C 1.526 176.182 174.600 0.092 0.000 1.032 378 S CA 1.901 60.132 58.200 0.051 0.000 1.005 378 S CB -0.380 62.850 63.200 0.050 0.000 0.867 378 S HN 0.559 nan 8.310 nan 0.000 0.449 379 D N 1.395 121.892 120.400 0.162 0.000 2.117 379 D HA -0.001 4.639 4.640 0.001 0.000 0.197 379 D C 2.260 178.643 176.300 0.138 0.000 0.987 379 D CA 1.261 55.400 54.000 0.232 0.000 0.829 379 D CB -0.733 40.282 40.800 0.358 0.000 0.961 379 D HN 0.480 nan 8.370 nan 0.000 0.460 380 A N 0.837 123.761 122.820 0.173 0.000 1.917 380 A HA -0.176 4.145 4.320 0.001 0.000 0.219 380 A C 2.549 180.082 177.584 -0.085 0.000 1.182 380 A CA 1.483 53.438 52.037 -0.137 0.000 0.633 380 A CB -0.822 18.393 19.000 0.359 0.000 0.819 380 A HN 0.144 nan 8.150 nan 0.000 0.448 381 V N 0.518 120.475 119.914 0.072 0.000 2.216 381 V HA -0.322 3.798 4.120 0.001 0.000 0.243 381 V C 2.197 178.278 176.094 -0.022 0.000 1.044 381 V CA 2.326 64.666 62.300 0.067 0.000 0.995 381 V CB -1.230 30.601 31.823 0.012 0.000 0.633 381 V HN 0.678 nan 8.190 nan 0.000 0.446 382 N N -1.005 117.700 118.700 0.008 0.000 2.069 382 N HA -0.280 4.460 4.740 0.001 0.000 0.196 382 N C 1.766 177.298 175.510 0.037 0.000 1.024 382 N CA 2.356 55.425 53.050 0.032 0.000 0.869 382 N CB -0.186 38.345 38.487 0.074 0.000 1.035 382 N HN 0.796 nan 8.380 nan 0.000 0.434 383 Y N -0.187 120.038 120.300 -0.126 0.000 2.423 383 Y HA 0.369 4.919 4.550 0.001 0.000 0.257 383 Y C 0.911 176.593 175.900 -0.363 0.000 1.087 383 Y CA -0.445 57.554 58.100 -0.168 0.000 1.258 383 Y CB 0.202 38.622 38.460 -0.068 0.000 1.237 383 Y HN -0.197 nan 8.280 nan 0.000 0.517 384 G N 1.878 109.955 108.800 -1.205 0.000 2.353 384 G HA2 -0.099 3.861 3.960 0.001 0.000 0.239 384 G HA3 -0.099 3.861 3.960 0.001 0.000 0.239 384 G C -0.625 173.369 174.900 -1.510 0.000 1.295 384 G CA 0.186 44.082 45.100 -2.007 0.000 0.884 384 G HN 0.449 nan 8.290 nan 0.000 0.537 385 D N 1.830 121.531 120.400 -1.166 0.000 3.032 385 D HA 0.305 4.945 4.640 0.001 0.000 0.241 385 D C -0.121 175.960 176.300 -0.365 0.000 1.196 385 D CA -0.110 53.587 54.000 -0.505 0.000 0.927 385 D CB -0.740 39.969 40.800 -0.151 0.000 1.129 385 D HN 0.266 nan 8.370 nan 0.000 0.458 386 F N -1.459 118.372 119.950 -0.198 0.000 2.877 386 F HA 0.458 4.986 4.527 0.000 0.000 0.319 386 F C -1.375 174.307 175.800 -0.197 0.000 1.174 386 F CA -1.757 56.100 58.000 -0.238 0.000 0.903 386 F CB 0.398 39.159 39.000 -0.397 0.000 1.357 386 F HN -0.145 nan 8.300 nan 0.000 0.472 387 Y N -0.459 119.840 120.300 -0.002 0.000 2.633 387 Y HA 0.891 5.441 4.550 0.001 0.000 0.339 387 Y C -2.083 173.652 175.900 -0.276 0.000 1.045 387 Y CA -2.667 55.393 58.100 -0.067 0.000 1.098 387 Y CB 1.574 40.017 38.460 -0.028 0.000 1.296 387 Y HN 0.520 nan 8.280 nan 0.000 0.494 388 F N 0.973 121.112 119.950 0.316 0.000 2.551 388 F HA 0.649 5.176 4.527 0.001 0.000 0.316 388 F C 0.328 176.281 175.800 0.256 0.000 1.089 388 F CA -0.961 57.153 58.000 0.190 0.000 0.915 388 F CB 2.281 41.340 39.000 0.100 0.000 1.186 388 F HN 0.455 nan 8.300 nan 0.000 0.456 389 R N 0.000 120.725 120.500 0.375 0.000 2.786 389 R HA 0.000 4.340 4.340 0.001 0.000 0.208 389 R CA 0.000 56.246 56.100 0.243 0.000 0.921 389 R CB 0.000 30.414 30.300 0.189 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535