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 1ilz_1_A DATA FIRST_RESID 13 DATA SEQUENCE AVRGSIIANM LQEHDNPFTL YPYDTNYLIY TQTSDLNKEA IASYDWAENA DATA SEQUENCE RKDEVKFQLS LAFPLWRGIL GPNSVLGASY TQKSWWQLSN SEESSPFRET DATA SEQUENCE NYEPQLFLGF ATDYRFAGWT LRDVEMGYNH DSNGRSDPTS RSWARLYTRL DATA SEQUENCE MAENGNWLVE VKPWYVVGNT DDNPDITKYM GYYQLKIGYH LGDAVLSAKG DATA SEQUENCE QYNWNTGYGG AELGLSYPIT KHVRLYTQVY SGYGESLIDY NFNQTRVGVG DATA SEQUENCE VMLNDLF 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.636 177.584 0.086 0.000 1.274 13 A CA 0.000 52.087 52.037 0.084 0.000 0.836 13 A CB 0.000 19.062 19.000 0.103 0.000 0.831 14 V N 1.250 121.207 119.914 0.071 0.000 3.677 14 V HA -0.176 3.945 4.120 0.002 0.000 0.479 14 V C 0.875 177.029 176.094 0.100 0.000 0.682 14 V CA 1.418 63.766 62.300 0.080 0.000 1.977 14 V CB -0.959 30.918 31.823 0.090 0.000 2.402 14 V HN 1.340 nan 8.190 nan 0.000 0.501 15 R N 4.033 124.591 120.500 0.096 0.000 2.549 15 R HA 0.296 4.637 4.340 0.002 0.000 0.336 15 R C 1.470 177.908 176.300 0.230 0.000 0.891 15 R CA 1.473 57.654 56.100 0.135 0.000 1.102 15 R CB -0.388 29.965 30.300 0.089 0.000 0.899 15 R HN 2.041 nan 8.270 nan 0.000 0.407 16 G N 2.390 111.316 108.800 0.210 0.000 2.176 16 G HA2 -0.312 3.649 3.960 0.002 0.000 0.253 16 G HA3 -0.312 3.649 3.960 0.002 0.000 0.253 16 G C 0.098 175.070 174.900 0.120 0.000 0.979 16 G CA 0.346 45.567 45.100 0.201 0.000 0.641 16 G HN 0.652 nan 8.290 nan 0.000 0.530 17 S N 0.541 116.313 115.700 0.121 0.000 2.494 17 S HA 0.504 4.975 4.470 0.002 0.000 0.312 17 S C 2.010 176.671 174.600 0.102 0.000 1.121 17 S CA -0.085 58.176 58.200 0.103 0.000 1.068 17 S CB -0.263 63.004 63.200 0.111 0.000 1.141 17 S HN 0.325 nan 8.310 nan 0.000 0.527 18 I N 4.874 125.487 120.570 0.072 0.000 2.151 18 I HA -0.230 3.941 4.170 0.002 0.000 0.243 18 I C 1.841 178.037 176.117 0.132 0.000 1.080 18 I CA 1.135 62.489 61.300 0.090 0.000 1.339 18 I CB -0.254 37.753 38.000 0.011 0.000 1.039 18 I HN 0.613 nan 8.210 nan 0.000 0.409 19 I N 1.010 121.656 120.570 0.127 0.000 2.202 19 I HA -0.216 3.955 4.170 0.002 0.000 0.242 19 I C 2.900 179.078 176.117 0.102 0.000 1.091 19 I CA 1.655 63.036 61.300 0.135 0.000 1.368 19 I CB -1.741 36.348 38.000 0.149 0.000 1.058 19 I HN 0.179 nan 8.210 nan 0.000 0.410 20 A N 1.090 123.974 122.820 0.107 0.000 1.908 20 A HA -0.290 4.030 4.320 0.002 0.000 0.218 20 A C 2.187 179.837 177.584 0.111 0.000 1.181 20 A CA 2.369 54.465 52.037 0.100 0.000 0.627 20 A CB -1.069 17.992 19.000 0.102 0.000 0.818 20 A HN 0.488 nan 8.150 nan 0.000 0.445 21 N N -0.386 118.396 118.700 0.137 0.000 2.069 21 N HA -0.139 4.602 4.740 0.002 0.000 0.191 21 N C 1.743 177.376 175.510 0.206 0.000 1.031 21 N CA 2.179 55.348 53.050 0.200 0.000 0.852 21 N CB -0.356 38.269 38.487 0.229 0.000 1.018 21 N HN 0.515 nan 8.380 nan 0.000 0.423 22 M N -0.307 119.317 119.600 0.041 0.000 2.279 22 M HA -0.110 4.370 4.480 0.002 0.000 0.264 22 M C 1.617 177.771 176.300 -0.244 0.000 1.062 22 M CA 0.955 56.049 55.300 -0.344 0.000 1.099 22 M CB -0.188 32.254 32.600 -0.264 0.000 1.394 22 M HN 0.225 nan 8.290 nan 0.000 0.426 23 L N -0.729 120.471 121.223 -0.039 0.000 2.240 23 L HA -0.070 4.271 4.340 0.002 0.000 0.211 23 L C 1.265 178.169 176.870 0.057 0.000 1.106 23 L CA 0.261 55.101 54.840 -0.000 0.000 0.793 23 L CB -0.383 41.695 42.059 0.032 0.000 0.927 23 L HN 0.236 nan 8.230 nan 0.000 0.446 24 Q N 1.877 121.752 119.800 0.125 0.000 2.244 24 Q HA -0.015 4.326 4.340 0.002 0.000 0.276 24 Q C -0.229 175.908 176.000 0.228 0.000 1.122 24 Q CA 0.555 56.472 55.803 0.189 0.000 0.920 24 Q CB 0.685 29.572 28.738 0.249 0.000 1.186 24 Q HN 0.278 nan 8.270 nan 0.000 0.393 25 E N 2.680 122.988 120.200 0.180 0.000 2.338 25 E HA 0.057 4.408 4.350 0.002 0.000 0.272 25 E C -0.808 175.966 176.600 0.289 0.000 1.029 25 E CA -0.124 56.385 56.400 0.180 0.000 0.872 25 E CB 0.606 30.378 29.700 0.119 0.000 1.015 25 E HN 0.505 nan 8.360 nan 0.000 0.417 26 H N 2.946 122.097 119.070 0.135 0.000 2.458 26 H HA 0.033 4.589 4.556 0.001 0.000 0.330 26 H C 0.330 175.678 175.328 0.035 0.000 1.111 26 H CA -0.871 55.199 56.048 0.036 0.000 1.245 26 H CB 1.539 31.264 29.762 -0.061 0.000 1.456 26 H HN 0.671 nan 8.280 nan 0.000 0.488 27 D N 1.920 122.397 120.400 0.128 0.000 2.224 27 D HA -0.149 4.491 4.640 0.002 0.000 0.205 27 D C 0.060 176.402 176.300 0.070 0.000 0.965 27 D CA 0.648 54.695 54.000 0.078 0.000 0.852 27 D CB 0.367 41.195 40.800 0.047 0.000 0.947 27 D HN 0.418 nan 8.370 nan 0.000 0.494 28 N N 0.324 119.068 118.700 0.072 0.000 2.437 28 N HA 0.149 4.890 4.740 0.002 0.000 0.259 28 N C -2.044 173.516 175.510 0.083 0.000 0.983 28 N CA -1.786 51.312 53.050 0.080 0.000 0.937 28 N CB 1.894 40.427 38.487 0.078 0.000 1.122 28 N HN -0.158 nan 8.380 nan 0.000 0.499 29 P HA -0.024 nan 4.420 nan 0.000 0.221 29 P C 0.393 177.582 177.300 -0.186 0.000 1.145 29 P CA 1.076 64.102 63.100 -0.124 0.000 0.795 29 P CB 0.050 31.576 31.700 -0.289 0.000 0.775 30 F N -1.849 118.148 119.950 0.077 0.000 2.765 30 F HA 0.098 4.626 4.527 0.002 0.000 0.302 30 F C 0.795 176.630 175.800 0.058 0.000 1.111 30 F CA 0.440 58.483 58.000 0.071 0.000 1.359 30 F CB -0.832 38.192 39.000 0.040 0.000 1.097 30 F HN -0.311 nan 8.300 nan 0.000 0.577 31 T N 3.228 117.885 114.554 0.173 0.000 2.782 31 T HA 0.358 4.709 4.350 0.002 0.000 0.298 31 T C 0.445 175.208 174.700 0.104 0.000 0.944 31 T CA -0.135 62.007 62.100 0.070 0.000 1.001 31 T CB 0.002 68.809 68.868 -0.101 0.000 0.932 31 T HN -0.055 nan 8.240 nan 0.000 0.524 32 L N 2.707 123.979 121.223 0.082 0.000 2.479 32 L HA 0.482 4.822 4.340 0.002 0.000 0.249 32 L C -0.399 176.455 176.870 -0.027 0.000 1.178 32 L CA -0.959 53.933 54.840 0.087 0.000 0.811 32 L CB 0.441 42.571 42.059 0.118 0.000 1.187 32 L HN 0.505 nan 8.230 nan 0.000 0.480 33 Y N 0.140 120.462 120.300 0.036 0.000 2.409 33 Y HA 0.382 4.933 4.550 0.001 0.000 0.339 33 Y C -2.110 173.810 175.900 0.033 0.000 1.033 33 Y CA -2.719 55.423 58.100 0.070 0.000 1.094 33 Y CB 0.806 39.278 38.460 0.020 0.000 1.210 33 Y HN 0.283 nan 8.280 nan 0.000 0.456 34 P HA 0.056 nan 4.420 nan 0.000 0.280 34 P C -0.668 176.761 177.300 0.215 0.000 1.244 34 P CA 0.050 63.249 63.100 0.166 0.000 0.784 34 P CB 1.750 33.526 31.700 0.127 0.000 0.913 35 Y N 3.128 123.462 120.300 0.056 0.000 2.344 35 Y HA 0.174 4.725 4.550 0.001 0.000 0.261 35 Y C 1.113 177.038 175.900 0.042 0.000 1.080 35 Y CA 0.894 59.025 58.100 0.051 0.000 1.151 35 Y CB -0.353 38.134 38.460 0.044 0.000 1.059 35 Y HN 0.266 nan 8.280 nan 0.000 0.490 36 D N -0.290 120.131 120.400 0.034 0.000 2.469 36 D HA 0.137 4.778 4.640 0.002 0.000 0.278 36 D C -0.426 175.892 176.300 0.030 0.000 1.231 36 D CA 0.534 54.510 54.000 -0.041 0.000 1.075 36 D CB 1.017 41.849 40.800 0.053 0.000 1.121 36 D HN 0.341 nan 8.370 nan 0.000 0.571 37 T N -0.714 113.870 114.554 0.051 0.000 2.868 37 T HA 0.332 4.683 4.350 0.002 0.000 0.292 37 T C 0.082 174.824 174.700 0.070 0.000 1.028 37 T CA -0.707 61.438 62.100 0.074 0.000 1.059 37 T CB 0.576 69.504 68.868 0.100 0.000 0.991 37 T HN 0.241 nan 8.240 nan 0.000 0.531 38 N N 1.867 120.609 118.700 0.069 0.000 2.399 38 N HA 0.474 5.215 4.740 0.002 0.000 0.280 38 N C -1.455 174.117 175.510 0.103 0.000 1.008 38 N CA -0.453 52.607 53.050 0.017 0.000 0.894 38 N CB 2.110 40.612 38.487 0.024 0.000 1.273 38 N HN 0.886 nan 8.380 nan 0.000 0.486 39 Y N 0.150 120.469 120.300 0.032 0.000 2.725 39 Y HA 0.724 5.275 4.550 0.001 0.000 0.333 39 Y C -2.021 173.947 175.900 0.114 0.000 1.242 39 Y CA -1.316 56.821 58.100 0.061 0.000 1.059 39 Y CB 1.109 39.610 38.460 0.068 0.000 1.306 39 Y HN 0.231 nan 8.280 nan 0.000 0.454 40 L N 3.636 125.105 121.223 0.410 0.000 2.611 40 L HA 0.676 5.017 4.340 0.002 0.000 0.263 40 L C -1.626 175.350 176.870 0.177 0.000 0.969 40 L CA -0.928 54.061 54.840 0.249 0.000 0.894 40 L CB 1.337 43.437 42.059 0.067 0.000 1.229 40 L HN 0.794 nan 8.230 nan 0.000 0.416 41 I N 0.439 121.107 120.570 0.162 0.000 2.689 41 I HA 0.553 4.724 4.170 0.002 0.000 0.299 41 I C -1.257 174.806 176.117 -0.090 0.000 1.059 41 I CA -0.967 60.355 61.300 0.036 0.000 1.055 41 I CB 2.055 40.097 38.000 0.071 0.000 1.243 41 I HN 0.439 nan 8.210 nan 0.000 0.425 42 Y N 2.806 123.144 120.300 0.064 0.000 2.336 42 Y HA 0.495 5.046 4.550 0.002 0.000 0.335 42 Y C 0.976 176.893 175.900 0.027 0.000 1.046 42 Y CA -0.118 58.001 58.100 0.031 0.000 1.198 42 Y CB 1.469 39.931 38.460 0.004 0.000 1.182 42 Y HN 0.705 nan 8.280 nan 0.000 0.502 43 T N 0.333 114.996 114.554 0.181 0.000 2.907 43 T HA 0.677 5.028 4.350 0.002 0.000 0.290 43 T C -1.048 173.724 174.700 0.120 0.000 1.066 43 T CA -1.047 61.132 62.100 0.133 0.000 1.012 43 T CB 2.225 71.179 68.868 0.143 0.000 1.184 43 T HN 0.402 nan 8.240 nan 0.000 0.522 44 Q N 0.527 120.387 119.800 0.100 0.000 2.263 44 Q HA 0.554 4.895 4.340 0.002 0.000 0.266 44 Q C -0.961 175.092 176.000 0.088 0.000 1.002 44 Q CA -0.361 55.491 55.803 0.082 0.000 0.790 44 Q CB 2.218 30.988 28.738 0.054 0.000 1.272 44 Q HN 0.951 nan 8.270 nan 0.000 0.435 45 T N 1.052 115.664 114.554 0.096 0.000 2.943 45 T HA 0.465 4.816 4.350 0.002 0.000 0.284 45 T C 0.957 175.698 174.700 0.068 0.000 1.015 45 T CA 0.282 62.438 62.100 0.094 0.000 1.042 45 T CB 0.942 69.879 68.868 0.115 0.000 1.055 45 T HN 0.757 nan 8.240 nan 0.000 0.500 46 S N 2.194 117.923 115.700 0.049 0.000 2.395 46 S HA 0.091 4.562 4.470 0.002 0.000 0.225 46 S C -0.080 174.545 174.600 0.042 0.000 1.027 46 S CA 0.483 58.698 58.200 0.025 0.000 0.965 46 S CB -0.270 62.924 63.200 -0.011 0.000 0.812 46 S HN 0.806 nan 8.310 nan 0.000 0.482 47 D N 0.342 120.788 120.400 0.077 0.000 2.936 47 D HA 0.530 5.171 4.640 0.002 0.000 0.238 47 D C -1.820 174.652 176.300 0.286 0.000 1.248 47 D CA -0.441 53.661 54.000 0.170 0.000 0.903 47 D CB 1.794 42.701 40.800 0.179 0.000 1.544 47 D HN 0.114 nan 8.370 nan 0.000 0.543 48 L N 2.582 123.904 121.223 0.165 0.000 2.257 48 L HA 0.378 4.718 4.340 0.002 0.000 0.290 48 L C -0.291 176.497 176.870 -0.136 0.000 1.044 48 L CA -0.514 54.363 54.840 0.061 0.000 0.810 48 L CB 0.806 42.897 42.059 0.054 0.000 1.193 48 L HN 0.322 nan 8.230 nan 0.000 0.425 49 N N 3.858 122.271 118.700 -0.479 0.000 2.498 49 N HA 0.026 4.767 4.740 0.002 0.000 0.277 49 N C 0.677 175.874 175.510 -0.522 0.000 1.208 49 N CA 0.438 52.894 53.050 -0.990 0.000 1.029 49 N CB 0.258 37.773 38.487 -1.620 0.000 1.403 49 N HN 0.590 nan 8.380 nan 0.000 0.500 50 K N 1.411 121.596 120.400 -0.359 0.000 2.167 50 K HA -0.107 4.214 4.320 0.002 0.000 0.203 50 K C 1.255 177.671 176.600 -0.305 0.000 1.052 50 K CA 0.610 56.728 56.287 -0.282 0.000 0.956 50 K CB 0.195 32.584 32.500 -0.184 0.000 0.735 50 K HN 0.408 nan 8.250 nan 0.000 0.451 51 E N 1.484 121.502 120.200 -0.304 0.000 2.033 51 E HA -0.227 4.124 4.350 0.002 0.000 0.199 51 E C 1.796 178.223 176.600 -0.288 0.000 1.011 51 E CA 1.950 58.195 56.400 -0.258 0.000 0.815 51 E CB -0.182 29.381 29.700 -0.228 0.000 0.755 51 E HN 0.302 nan 8.360 nan 0.000 0.451 52 A N 0.331 122.946 122.820 -0.342 0.000 2.015 52 A HA -0.047 4.274 4.320 0.002 0.000 0.219 52 A C 2.066 179.418 177.584 -0.387 0.000 1.163 52 A CA 1.354 53.201 52.037 -0.317 0.000 0.646 52 A CB -0.717 18.099 19.000 -0.308 0.000 0.806 52 A HN 0.499 nan 8.150 nan 0.000 0.448 53 I N -4.440 115.854 120.570 -0.460 0.000 3.891 53 I HA 0.492 4.663 4.170 0.002 0.000 0.331 53 I C 1.658 177.340 176.117 -0.726 0.000 1.406 53 I CA 0.406 61.270 61.300 -0.727 0.000 1.139 53 I CB -0.021 37.668 38.000 -0.518 0.000 1.056 53 I HN 0.068 nan 8.210 nan 0.000 0.399 54 A N 1.507 124.044 122.820 -0.473 0.000 1.997 54 A HA -0.207 4.114 4.320 0.002 0.000 0.221 54 A C 2.435 179.817 177.584 -0.337 0.000 1.172 54 A CA 2.385 54.214 52.037 -0.347 0.000 0.645 54 A CB -0.828 18.025 19.000 -0.244 0.000 0.813 54 A HN 0.571 nan 8.150 nan 0.000 0.454 55 S N -1.152 114.301 115.700 -0.412 0.000 2.419 55 S HA -0.079 4.392 4.470 0.002 0.000 0.235 55 S C 0.257 174.765 174.600 -0.153 0.000 1.019 55 S CA 0.603 58.636 58.200 -0.278 0.000 0.982 55 S CB -0.440 62.586 63.200 -0.289 0.000 0.789 55 S HN 0.572 nan 8.310 nan 0.000 0.490 56 Y N 2.811 122.954 120.300 -0.262 0.000 2.346 56 Y HA 0.147 4.698 4.550 0.002 0.000 0.330 56 Y C 1.377 177.086 175.900 -0.318 0.000 1.178 56 Y CA -1.996 55.899 58.100 -0.342 0.000 1.331 56 Y CB 0.163 38.166 38.460 -0.762 0.000 1.253 56 Y HN 0.186 nan 8.280 nan 0.000 0.529 57 D N 1.247 121.678 120.400 0.052 0.000 2.349 57 D HA -0.112 4.529 4.640 0.002 0.000 0.224 57 D C 0.841 177.224 176.300 0.138 0.000 1.029 57 D CA 0.322 54.366 54.000 0.073 0.000 0.879 57 D CB -0.272 40.601 40.800 0.121 0.000 0.906 57 D HN 0.828 nan 8.370 nan 0.000 0.528 58 W N -0.796 120.569 121.300 0.107 0.000 2.998 58 W HA 0.585 5.246 4.660 0.001 0.000 0.336 58 W C 1.239 177.807 176.519 0.082 0.000 1.112 58 W CA 0.052 57.444 57.345 0.078 0.000 1.682 58 W CB -0.390 29.110 29.460 0.067 0.000 1.065 58 W HN -0.022 nan 8.180 nan 0.000 0.570 59 A N 2.106 124.673 122.820 -0.421 0.000 1.903 59 A HA -0.289 4.032 4.320 0.002 0.000 0.219 59 A C 2.037 179.547 177.584 -0.123 0.000 1.191 59 A CA 2.371 54.135 52.037 -0.454 0.000 0.638 59 A CB -0.799 17.945 19.000 -0.427 0.000 0.823 59 A HN 0.171 nan 8.150 nan 0.000 0.451 60 E N 0.218 120.388 120.200 -0.050 0.000 2.070 60 E HA -0.196 4.154 4.350 0.002 0.000 0.197 60 E C 1.142 177.778 176.600 0.060 0.000 1.004 60 E CA 1.596 57.996 56.400 0.000 0.000 0.805 60 E CB -0.511 29.195 29.700 0.010 0.000 0.744 60 E HN 0.688 nan 8.360 nan 0.000 0.451 61 N N 0.336 119.115 118.700 0.132 0.000 2.434 61 N HA 0.081 4.822 4.740 0.002 0.000 0.196 61 N C -0.396 175.247 175.510 0.222 0.000 1.183 61 N CA 0.323 53.468 53.050 0.159 0.000 0.849 61 N CB 0.175 38.764 38.487 0.170 0.000 0.992 61 N HN 0.050 nan 8.380 nan 0.000 0.460 62 A N 1.018 123.995 122.820 0.261 0.000 2.522 62 A HA 0.148 4.469 4.320 0.002 0.000 0.256 62 A C 0.510 178.206 177.584 0.188 0.000 1.086 62 A CA -0.033 52.209 52.037 0.341 0.000 0.763 62 A CB 0.113 19.275 19.000 0.270 0.000 1.024 62 A HN 0.234 nan 8.150 nan 0.000 0.502 63 R N 1.853 122.451 120.500 0.164 0.000 2.500 63 R HA 0.289 4.629 4.340 0.002 0.000 0.277 63 R C 0.383 176.743 176.300 0.099 0.000 1.026 63 R CA -0.603 55.555 56.100 0.096 0.000 1.058 63 R CB 1.147 31.479 30.300 0.053 0.000 1.078 63 R HN 0.733 nan 8.270 nan 0.000 0.509 64 K N 0.953 121.399 120.400 0.077 0.000 2.459 64 K HA -0.030 4.291 4.320 0.002 0.000 0.193 64 K C -0.161 176.491 176.600 0.086 0.000 1.030 64 K CA 0.516 56.854 56.287 0.084 0.000 1.026 64 K CB 0.142 32.683 32.500 0.069 0.000 0.809 64 K HN 0.596 nan 8.250 nan 0.000 0.504 65 D N 1.581 122.022 120.400 0.069 0.000 2.329 65 D HA 0.153 4.794 4.640 0.002 0.000 0.232 65 D C -0.647 175.694 176.300 0.069 0.000 1.088 65 D CA -0.219 53.821 54.000 0.067 0.000 0.835 65 D CB 1.276 42.097 40.800 0.034 0.000 1.078 65 D HN -0.014 nan 8.370 nan 0.000 0.495 66 E N 0.864 121.129 120.200 0.109 0.000 2.343 66 E HA 0.356 4.707 4.350 0.002 0.000 0.270 66 E C -0.762 175.896 176.600 0.096 0.000 0.895 66 E CA -1.282 55.179 56.400 0.102 0.000 0.767 66 E CB 2.819 32.640 29.700 0.203 0.000 1.248 66 E HN 0.188 nan 8.360 nan 0.000 0.440 67 V N 2.605 122.533 119.914 0.024 0.000 2.427 67 V HA 0.119 4.240 4.120 0.002 0.000 0.268 67 V C 0.054 176.174 176.094 0.043 0.000 1.046 67 V CA 0.102 62.401 62.300 -0.002 0.000 0.970 67 V CB 0.520 32.310 31.823 -0.055 0.000 1.001 67 V HN 0.484 nan 8.190 nan 0.000 0.476 68 K N 6.207 126.596 120.400 -0.019 0.000 2.274 68 K HA 0.637 4.958 4.320 0.002 0.000 0.262 68 K C -1.206 175.372 176.600 -0.036 0.000 0.961 68 K CA -0.525 55.635 56.287 -0.212 0.000 0.833 68 K CB 1.383 33.740 32.500 -0.239 0.000 1.102 68 K HN 0.553 nan 8.250 nan 0.000 0.436 69 F N 0.713 120.500 119.950 -0.272 0.000 2.613 69 F HA 0.476 5.004 4.527 0.001 0.000 0.314 69 F C -1.462 174.014 175.800 -0.540 0.000 1.075 69 F CA -0.973 56.843 58.000 -0.307 0.000 0.945 69 F CB 1.586 40.503 39.000 -0.138 0.000 1.310 69 F HN 0.494 nan 8.300 nan 0.000 0.467 70 Q N 2.728 122.285 119.800 -0.404 0.000 2.285 70 Q HA 0.645 4.986 4.340 0.002 0.000 0.269 70 Q C -2.432 173.458 176.000 -0.184 0.000 1.030 70 Q CA -1.018 54.517 55.803 -0.448 0.000 0.788 70 Q CB 2.534 30.760 28.738 -0.853 0.000 1.266 70 Q HN 0.953 nan 8.270 nan 0.000 0.438 71 L N 2.524 123.724 121.223 -0.038 0.000 2.341 71 L HA 0.740 5.081 4.340 0.002 0.000 0.278 71 L C -1.481 175.385 176.870 -0.007 0.000 1.005 71 L CA 0.106 54.959 54.840 0.020 0.000 0.818 71 L CB 2.216 44.352 42.059 0.129 0.000 1.259 71 L HN 0.565 nan 8.230 nan 0.000 0.418 72 S N 5.347 121.074 115.700 0.045 0.000 2.720 72 S HA 0.774 5.245 4.470 0.002 0.000 0.278 72 S C -1.322 173.356 174.600 0.130 0.000 1.172 72 S CA -0.490 57.763 58.200 0.088 0.000 1.019 72 S CB 0.387 63.652 63.200 0.108 0.000 1.049 72 S HN 0.596 nan 8.310 nan 0.000 0.483 73 L N 2.988 124.282 121.223 0.118 0.000 2.350 73 L HA 0.977 5.318 4.340 0.002 0.000 0.260 73 L C -0.233 176.524 176.870 -0.189 0.000 1.015 73 L CA -0.958 53.862 54.840 -0.035 0.000 0.821 73 L CB 2.145 44.120 42.059 -0.140 0.000 1.370 73 L HN 0.681 nan 8.230 nan 0.000 0.416 74 A N 1.188 123.834 122.820 -0.289 0.000 2.401 74 A HA 0.901 5.222 4.320 0.002 0.000 0.310 74 A C -1.542 175.727 177.584 -0.526 0.000 1.075 74 A CA -0.337 51.551 52.037 -0.249 0.000 0.746 74 A CB 1.034 20.150 19.000 0.192 0.000 1.277 74 A HN 0.456 nan 8.150 nan 0.000 0.425 75 F N 2.196 122.194 119.950 0.080 0.000 2.496 75 F HA 0.449 4.977 4.527 0.001 0.000 0.341 75 F C -2.333 173.391 175.800 -0.127 0.000 1.134 75 F CA -2.595 55.411 58.000 0.009 0.000 0.968 75 F CB 1.974 40.988 39.000 0.023 0.000 1.205 75 F HN 0.283 nan 8.300 nan 0.000 0.436 76 P HA 0.159 nan 4.420 nan 0.000 0.271 76 P C 0.203 177.484 177.300 -0.032 0.000 1.233 76 P CA 0.033 63.049 63.100 -0.141 0.000 0.764 76 P CB 1.465 33.000 31.700 -0.274 0.000 0.825 77 L N 1.445 122.653 121.223 -0.025 0.000 2.463 77 L HA 0.284 4.625 4.340 0.002 0.000 0.219 77 L C 0.498 177.445 176.870 0.127 0.000 1.088 77 L CA 0.529 55.385 54.840 0.026 0.000 0.849 77 L CB 0.055 42.120 42.059 0.011 0.000 1.012 77 L HN 0.466 nan 8.230 nan 0.000 0.468 78 W N 1.734 122.961 121.300 -0.122 0.000 2.861 78 W HA 0.269 4.929 4.660 0.001 0.000 0.302 78 W C -0.813 175.640 176.519 -0.110 0.000 1.068 78 W CA -1.434 55.849 57.345 -0.102 0.000 1.161 78 W CB 0.427 29.828 29.460 -0.098 0.000 0.981 78 W HN -0.132 nan 8.180 nan 0.000 0.322 79 R N 1.738 122.398 120.500 0.268 0.000 2.641 79 R HA 0.446 4.787 4.340 0.002 0.000 0.269 79 R C 1.287 177.674 176.300 0.144 0.000 1.074 79 R CA 0.783 56.952 56.100 0.114 0.000 1.133 79 R CB 0.431 30.772 30.300 0.068 0.000 1.029 79 R HN 0.777 nan 8.270 nan 0.000 0.488 80 G N 1.875 110.673 108.800 -0.004 0.000 2.203 80 G HA2 -0.302 3.659 3.960 0.002 0.000 0.263 80 G HA3 -0.302 3.659 3.960 0.002 0.000 0.263 80 G C 0.619 175.448 174.900 -0.119 0.000 1.012 80 G CA 0.528 45.617 45.100 -0.018 0.000 0.749 80 G HN 0.757 nan 8.290 nan 0.000 0.512 81 I N -1.015 119.315 120.570 -0.399 0.000 2.454 81 I HA 0.077 4.248 4.170 0.002 0.000 0.254 81 I C 1.184 177.042 176.117 -0.431 0.000 1.156 81 I CA 1.256 62.072 61.300 -0.807 0.000 1.433 81 I CB 0.070 37.292 38.000 -1.296 0.000 1.082 81 I HN 0.265 nan 8.210 nan 0.000 0.432 82 L N 1.246 122.307 121.223 -0.272 0.000 2.783 82 L HA 0.442 4.783 4.340 0.002 0.000 0.265 82 L C 0.010 176.900 176.870 0.034 0.000 1.398 82 L CA -0.211 54.578 54.840 -0.086 0.000 0.802 82 L CB 0.565 42.625 42.059 0.002 0.000 1.126 82 L HN 0.348 nan 8.230 nan 0.000 0.529 83 G N 0.929 109.733 108.800 0.007 0.000 2.707 83 G HA2 -0.154 3.806 3.960 0.002 0.000 0.686 83 G HA3 -0.154 3.806 3.960 0.002 0.000 0.686 83 G C -3.108 171.815 174.900 0.038 0.000 1.315 83 G CA -1.235 43.894 45.100 0.048 0.000 0.832 83 G HN 0.145 nan 8.290 nan 0.000 0.573 84 P HA 0.255 nan 4.420 nan 0.000 0.272 84 P C 0.520 177.855 177.300 0.058 0.000 1.240 84 P CA 0.208 63.334 63.100 0.045 0.000 0.791 84 P CB 0.262 31.989 31.700 0.045 0.000 0.978 85 N N -2.200 116.528 118.700 0.046 0.000 2.741 85 N HA -0.136 4.605 4.740 0.002 0.000 0.251 85 N C -0.328 175.211 175.510 0.047 0.000 1.112 85 N CA 1.325 54.412 53.050 0.062 0.000 0.750 85 N CB -1.627 36.915 38.487 0.091 0.000 1.119 85 N HN 0.603 nan 8.380 nan 0.000 0.561 86 S N -1.629 114.038 115.700 -0.055 0.000 2.638 86 S HA 0.848 5.319 4.470 0.002 0.000 0.302 86 S C -0.353 174.090 174.600 -0.261 0.000 1.096 86 S CA -0.531 57.492 58.200 -0.295 0.000 0.953 86 S CB 3.585 66.540 63.200 -0.407 0.000 1.107 86 S HN 0.235 nan 8.310 nan 0.000 0.503 87 V N 1.661 121.361 119.914 -0.356 0.000 3.023 87 V HA 0.463 4.584 4.120 0.002 0.000 0.294 87 V C -1.846 174.079 176.094 -0.280 0.000 1.324 87 V CA -0.896 61.262 62.300 -0.237 0.000 0.979 87 V CB 2.032 33.781 31.823 -0.125 0.000 1.093 87 V HN 1.051 nan 8.190 nan 0.000 0.434 88 L N 6.053 127.121 121.223 -0.259 0.000 2.255 88 L HA 0.884 5.225 4.340 0.002 0.000 0.289 88 L C 0.112 176.791 176.870 -0.318 0.000 1.046 88 L CA 0.661 55.336 54.840 -0.275 0.000 0.816 88 L CB 0.415 42.350 42.059 -0.208 0.000 1.197 88 L HN 0.903 nan 8.230 nan 0.000 0.427 89 G N 3.472 111.858 108.800 -0.690 0.000 2.658 89 G HA2 0.807 4.768 3.960 0.002 0.000 0.292 89 G HA3 0.807 4.768 3.960 0.002 0.000 0.292 89 G C -1.616 172.654 174.900 -1.050 0.000 1.320 89 G CA -0.242 44.354 45.100 -0.840 0.000 0.933 89 G HN 0.886 nan 8.290 nan 0.000 0.476 90 A N -0.384 122.187 122.820 -0.415 0.000 2.430 90 A HA 0.954 5.275 4.320 0.002 0.000 0.300 90 A C -0.060 177.693 177.584 0.281 0.000 1.124 90 A CA -0.035 51.979 52.037 -0.038 0.000 0.766 90 A CB 1.772 20.835 19.000 0.105 0.000 1.328 90 A HN 2.043 nan 8.150 nan 0.000 0.424 91 S N -0.576 115.313 115.700 0.314 0.000 2.588 91 S HA 0.692 5.163 4.470 0.002 0.000 0.275 91 S C -1.509 173.280 174.600 0.314 0.000 1.130 91 S CA -0.524 57.768 58.200 0.153 0.000 0.855 91 S CB 1.430 64.342 63.200 -0.480 0.000 1.116 91 S HN 1.425 nan 8.310 nan 0.000 0.472 92 Y N 1.011 121.424 120.300 0.188 0.000 2.326 92 Y HA 0.624 5.175 4.550 0.001 0.000 0.329 92 Y C -0.962 175.025 175.900 0.146 0.000 0.973 92 Y CA -0.247 57.981 58.100 0.213 0.000 1.162 92 Y CB 1.999 40.659 38.460 0.334 0.000 1.147 92 Y HN 0.864 nan 8.280 nan 0.000 0.456 93 T N 6.764 121.047 114.554 -0.452 0.000 2.812 93 T HA 0.326 4.677 4.350 0.002 0.000 0.282 93 T C -1.262 173.062 174.700 -0.626 0.000 0.990 93 T CA -0.633 61.237 62.100 -0.384 0.000 0.960 93 T CB 1.201 70.006 68.868 -0.105 0.000 0.948 93 T HN 0.660 nan 8.240 nan 0.000 0.438 94 Q N 2.709 122.205 119.800 -0.506 0.000 2.340 94 Q HA 0.461 4.801 4.340 0.002 0.000 0.268 94 Q C -1.315 174.512 176.000 -0.290 0.000 1.031 94 Q CA -0.806 54.766 55.803 -0.385 0.000 0.804 94 Q CB 1.174 29.790 28.738 -0.203 0.000 1.286 94 Q HN 0.460 nan 8.270 nan 0.000 0.448 95 K N 2.034 122.231 120.400 -0.338 0.000 2.323 95 K HA 0.524 4.845 4.320 0.002 0.000 0.259 95 K C -1.301 174.912 176.600 -0.646 0.000 0.947 95 K CA -0.571 55.411 56.287 -0.509 0.000 0.819 95 K CB 2.157 34.439 32.500 -0.364 0.000 1.109 95 K HN 0.479 nan 8.250 nan 0.000 0.429 96 S N 1.911 116.977 115.700 -1.057 0.000 2.521 96 S HA 0.478 4.949 4.470 0.002 0.000 0.295 96 S C -1.230 172.957 174.600 -0.688 0.000 1.098 96 S CA -0.846 56.892 58.200 -0.770 0.000 0.999 96 S CB 1.070 63.653 63.200 -1.028 0.000 1.034 96 S HN 0.421 nan 8.310 nan 0.000 0.483 97 W N 2.635 123.913 121.300 -0.038 0.000 2.475 97 W HA 0.401 5.062 4.660 0.002 0.000 0.317 97 W C -1.246 175.337 176.519 0.107 0.000 1.046 97 W CA -0.686 56.684 57.345 0.043 0.000 1.215 97 W CB 1.624 31.115 29.460 0.052 0.000 1.335 97 W HN 0.645 nan 8.180 nan 0.000 0.471 98 W N 4.792 126.028 121.300 -0.107 0.000 2.715 98 W HA 0.285 4.946 4.660 0.002 0.000 0.331 98 W C -0.018 176.324 176.519 -0.294 0.000 1.031 98 W CA -1.250 55.799 57.345 -0.492 0.000 1.237 98 W CB 1.289 30.205 29.460 -0.906 0.000 1.378 98 W HN 0.247 nan 8.180 nan 0.000 0.454 99 Q N 6.406 126.136 119.800 -0.116 0.000 3.141 99 Q HA -0.048 4.293 4.340 0.002 0.000 0.304 99 Q C 1.710 177.424 176.000 -0.476 0.000 1.305 99 Q CA -0.035 55.620 55.803 -0.246 0.000 0.929 99 Q CB -0.051 28.508 28.738 -0.298 0.000 1.701 99 Q HN 0.657 nan 8.270 nan 0.000 0.483 100 L N 1.073 121.790 121.223 -0.844 0.000 2.013 100 L HA -0.233 4.108 4.340 0.002 0.000 0.212 100 L C 1.975 178.551 176.870 -0.491 0.000 1.073 100 L CA 2.663 56.864 54.840 -1.064 0.000 0.753 100 L CB -0.836 40.494 42.059 -1.215 0.000 0.890 100 L HN 0.393 nan 8.230 nan 0.000 0.432 101 S N -0.603 114.910 115.700 -0.312 0.000 2.481 101 S HA -0.125 4.346 4.470 0.002 0.000 0.231 101 S C 1.289 175.802 174.600 -0.145 0.000 0.996 101 S CA 0.319 58.406 58.200 -0.188 0.000 0.942 101 S CB -0.736 62.387 63.200 -0.129 0.000 0.768 101 S HN 0.511 nan 8.310 nan 0.000 0.520 102 N N 2.536 121.141 118.700 -0.159 0.000 3.193 102 N HA 0.154 4.895 4.740 0.002 0.000 0.312 102 N C 0.955 176.404 175.510 -0.102 0.000 1.261 102 N CA 0.221 53.208 53.050 -0.106 0.000 1.208 102 N CB -0.301 38.120 38.487 -0.111 0.000 1.471 102 N HN 0.428 nan 8.380 nan 0.000 0.548 103 S N 1.048 116.698 115.700 -0.083 0.000 2.400 103 S HA -0.101 4.370 4.470 0.002 0.000 0.232 103 S C 1.343 175.923 174.600 -0.033 0.000 1.025 103 S CA 0.952 59.116 58.200 -0.061 0.000 0.993 103 S CB 0.040 63.209 63.200 -0.051 0.000 0.808 103 S HN 0.455 nan 8.310 nan 0.000 0.478 104 E N 0.855 121.044 120.200 -0.019 0.000 2.331 104 E HA -0.073 4.277 4.350 0.002 0.000 0.199 104 E C 1.005 177.614 176.600 0.016 0.000 1.008 104 E CA 0.774 57.177 56.400 0.005 0.000 0.843 104 E CB -0.152 29.559 29.700 0.019 0.000 0.761 104 E HN 0.622 nan 8.360 nan 0.000 0.507 105 E N -0.208 119.989 120.200 -0.005 0.000 2.651 105 E HA 0.146 4.497 4.350 0.002 0.000 0.208 105 E C -0.345 176.222 176.600 -0.055 0.000 0.997 105 E CA -0.392 56.006 56.400 -0.004 0.000 1.020 105 E CB 0.613 30.314 29.700 0.001 0.000 1.052 105 E HN -0.106 nan 8.360 nan 0.000 0.465 106 S N 0.942 116.620 115.700 -0.036 0.000 3.706 106 S HA -0.181 4.290 4.470 0.002 0.000 0.363 106 S C 0.023 174.601 174.600 -0.036 0.000 0.999 106 S CA 0.776 58.963 58.200 -0.022 0.000 1.143 106 S CB -1.721 61.481 63.200 0.003 0.000 0.902 106 S HN 0.356 nan 8.310 nan 0.000 0.476 107 S N -0.020 115.630 115.700 -0.083 0.000 3.292 107 S HA -0.162 4.309 4.470 0.002 0.000 0.360 107 S C -1.121 173.478 174.600 -0.001 0.000 0.930 107 S CA 0.924 59.069 58.200 -0.092 0.000 1.317 107 S CB -1.005 62.173 63.200 -0.036 0.000 0.920 107 S HN 0.702 nan 8.310 nan 0.000 0.540 108 P HA 0.353 nan 4.420 nan 0.000 0.274 108 P C -0.226 176.973 177.300 -0.167 0.000 1.246 108 P CA -0.452 62.430 63.100 -0.363 0.000 0.795 108 P CB 0.491 31.507 31.700 -1.140 0.000 1.006 109 F N 0.921 120.805 119.950 -0.111 0.000 2.410 109 F HA 0.336 4.864 4.527 0.002 0.000 0.349 109 F C 2.077 177.911 175.800 0.057 0.000 1.117 109 F CA -0.160 57.837 58.000 -0.004 0.000 1.104 109 F CB 1.278 40.207 39.000 -0.118 0.000 1.122 109 F HN 0.312 nan 8.300 nan 0.000 0.483 110 R N 1.835 122.546 120.500 0.351 0.000 2.075 110 R HA 0.040 4.381 4.340 0.002 0.000 0.226 110 R C -0.315 176.240 176.300 0.426 0.000 1.114 110 R CA 1.121 57.547 56.100 0.545 0.000 0.972 110 R CB 0.273 30.905 30.300 0.553 0.000 0.869 110 R HN 0.685 nan 8.270 nan 0.000 0.437 111 E N -0.536 119.900 120.200 0.393 0.000 2.354 111 E HA 0.248 4.599 4.350 0.002 0.000 0.283 111 E C -1.878 174.910 176.600 0.314 0.000 0.938 111 E CA -0.562 56.015 56.400 0.295 0.000 0.777 111 E CB 2.209 31.994 29.700 0.142 0.000 1.222 111 E HN 0.041 nan 8.360 nan 0.000 0.423 112 T N 3.499 118.113 114.554 0.100 0.000 2.876 112 T HA 0.538 4.889 4.350 0.002 0.000 0.289 112 T C -0.956 173.565 174.700 -0.299 0.000 1.014 112 T CA -0.848 61.151 62.100 -0.169 0.000 0.986 112 T CB 0.942 69.550 68.868 -0.434 0.000 1.021 112 T HN 0.455 nan 8.240 nan 0.000 0.458 113 N N 1.743 120.240 118.700 -0.338 0.000 2.483 113 N HA 0.339 5.080 4.740 0.002 0.000 0.267 113 N C -1.535 173.773 175.510 -0.338 0.000 0.998 113 N CA -0.515 52.401 53.050 -0.223 0.000 0.918 113 N CB 1.387 39.894 38.487 0.034 0.000 1.215 113 N HN 0.488 nan 8.380 nan 0.000 0.500 114 Y N 1.046 121.393 120.300 0.079 0.000 2.350 114 Y HA 0.212 4.763 4.550 0.001 0.000 0.340 114 Y C 0.514 176.466 175.900 0.086 0.000 1.006 114 Y CA -0.507 57.657 58.100 0.107 0.000 1.166 114 Y CB 0.834 39.430 38.460 0.225 0.000 1.168 114 Y HN 0.434 nan 8.280 nan 0.000 0.502 115 E N 6.269 126.514 120.200 0.075 0.000 2.873 115 E HA 0.276 4.627 4.350 0.002 0.000 0.232 115 E C -2.912 173.738 176.600 0.083 0.000 1.123 115 E CA -2.234 54.194 56.400 0.047 0.000 0.809 115 E CB 1.049 30.717 29.700 -0.053 0.000 1.366 115 E HN 0.327 nan 8.360 nan 0.000 0.400 116 P HA 0.183 nan 4.420 nan 0.000 0.286 116 P C -0.908 176.513 177.300 0.202 0.000 1.261 116 P CA -0.457 62.816 63.100 0.287 0.000 0.821 116 P CB 1.587 33.482 31.700 0.326 0.000 1.013 117 Q N 0.730 120.659 119.800 0.215 0.000 2.397 117 Q HA 0.612 4.953 4.340 0.002 0.000 0.275 117 Q C -1.294 174.909 176.000 0.338 0.000 1.090 117 Q CA -1.019 54.954 55.803 0.283 0.000 0.809 117 Q CB 2.528 31.421 28.738 0.258 0.000 1.362 117 Q HN 0.295 nan 8.270 nan 0.000 0.431 118 L N 3.468 124.914 121.223 0.372 0.000 2.356 118 L HA 0.674 5.015 4.340 0.002 0.000 0.277 118 L C -1.697 175.336 176.870 0.273 0.000 0.996 118 L CA -0.372 54.590 54.840 0.203 0.000 0.822 118 L CB 1.034 43.182 42.059 0.148 0.000 1.256 118 L HN 0.602 nan 8.230 nan 0.000 0.413 119 F N 3.672 123.669 119.950 0.077 0.000 2.645 119 F HA 0.725 5.253 4.527 0.002 0.000 0.310 119 F C -1.913 173.877 175.800 -0.017 0.000 1.102 119 F CA -1.290 56.729 58.000 0.032 0.000 0.952 119 F CB 1.029 40.084 39.000 0.092 0.000 1.326 119 F HN 0.200 nan 8.300 nan 0.000 0.456 120 L N 2.190 123.526 121.223 0.188 0.000 2.272 120 L HA 0.821 5.162 4.340 0.002 0.000 0.289 120 L C 0.108 177.077 176.870 0.164 0.000 1.032 120 L CA -0.504 54.353 54.840 0.029 0.000 0.810 120 L CB 1.006 43.069 42.059 0.007 0.000 1.205 120 L HN 0.983 nan 8.230 nan 0.000 0.422 121 G N 2.835 111.649 108.800 0.023 0.000 2.519 121 G HA2 0.709 4.670 3.960 0.002 0.000 0.307 121 G HA3 0.709 4.670 3.960 0.002 0.000 0.307 121 G C -1.659 173.095 174.900 -0.243 0.000 1.266 121 G CA -0.284 44.890 45.100 0.122 0.000 0.970 121 G HN 0.218 nan 8.290 nan 0.000 0.481 122 F N 0.143 120.170 119.950 0.128 0.000 2.565 122 F HA 0.669 5.196 4.527 0.001 0.000 0.313 122 F C 0.403 176.262 175.800 0.099 0.000 1.091 122 F CA -1.004 57.054 58.000 0.096 0.000 0.915 122 F CB 2.699 41.754 39.000 0.091 0.000 1.208 122 F HN 0.630 nan 8.300 nan 0.000 0.453 123 A N 1.927 124.893 122.820 0.243 0.000 2.249 123 A HA 0.694 5.014 4.320 0.002 0.000 0.314 123 A C -0.018 177.658 177.584 0.154 0.000 1.290 123 A CA -0.253 51.888 52.037 0.173 0.000 0.893 123 A CB 0.055 19.127 19.000 0.120 0.000 1.165 123 A HN 0.805 nan 8.150 nan 0.000 0.530 124 T N -1.359 113.280 114.554 0.142 0.000 2.841 124 T HA 0.689 5.039 4.350 0.002 0.000 0.276 124 T C -0.746 173.965 174.700 0.018 0.000 1.003 124 T CA -0.453 61.686 62.100 0.064 0.000 0.995 124 T CB 2.038 70.990 68.868 0.142 0.000 1.260 124 T HN 0.367 nan 8.240 nan 0.000 0.581 125 D N 0.146 120.466 120.400 -0.134 0.000 3.118 125 D HA 0.190 4.831 4.640 0.002 0.000 0.286 125 D C -1.541 174.687 176.300 -0.119 0.000 1.255 125 D CA -0.274 53.684 54.000 -0.069 0.000 0.748 125 D CB 0.131 40.892 40.800 -0.066 0.000 1.332 125 D HN 0.536 nan 8.370 nan 0.000 0.575 126 Y N 0.780 121.182 120.300 0.170 0.000 2.323 126 Y HA 0.426 4.977 4.550 0.002 0.000 0.331 126 Y C 1.051 177.104 175.900 0.255 0.000 1.092 126 Y CA -0.785 57.424 58.100 0.182 0.000 1.150 126 Y CB 0.981 39.601 38.460 0.267 0.000 1.200 126 Y HN -0.176 nan 8.280 nan 0.000 0.472 127 R N 3.114 123.772 120.500 0.262 0.000 2.265 127 R HA 0.242 4.583 4.340 0.002 0.000 0.314 127 R C -1.424 174.918 176.300 0.070 0.000 1.053 127 R CA -0.531 55.694 56.100 0.208 0.000 0.931 127 R CB -0.026 30.333 30.300 0.098 0.000 1.024 127 R HN 0.609 nan 8.270 nan 0.000 0.457 128 F N 0.986 121.049 119.950 0.188 0.000 2.523 128 F HA 0.287 4.815 4.527 0.002 0.000 0.322 128 F C 0.534 176.468 175.800 0.224 0.000 1.361 128 F CA -0.734 57.363 58.000 0.161 0.000 1.151 128 F CB 0.519 39.590 39.000 0.119 0.000 1.391 128 F HN 0.765 nan 8.300 nan 0.000 0.566 129 A N 0.637 123.602 122.820 0.242 0.000 2.519 129 A HA 0.130 4.451 4.320 0.002 0.000 0.297 129 A C 1.584 179.325 177.584 0.261 0.000 1.472 129 A CA 1.301 53.463 52.037 0.209 0.000 0.739 129 A CB -1.660 17.452 19.000 0.187 0.000 1.096 129 A HN 1.810 nan 8.150 nan 0.000 0.414 130 G N -2.535 106.391 108.800 0.210 0.000 2.424 130 G HA2 -0.262 3.699 3.960 0.002 0.000 0.207 130 G HA3 -0.262 3.699 3.960 0.002 0.000 0.207 130 G C 0.100 175.055 174.900 0.092 0.000 1.061 130 G CA 0.271 45.434 45.100 0.105 0.000 0.657 130 G HN 1.444 nan 8.290 nan 0.000 0.508 131 W N 2.050 123.444 121.300 0.157 0.000 2.202 131 W HA 0.639 5.300 4.660 0.001 0.000 0.332 131 W C 0.294 176.941 176.519 0.214 0.000 1.263 131 W CA 0.402 57.844 57.345 0.162 0.000 1.223 131 W CB 0.965 30.497 29.460 0.120 0.000 1.128 131 W HN 0.075 nan 8.180 nan 0.000 0.573 132 T N 4.075 118.865 114.554 0.393 0.000 2.786 132 T HA 0.283 4.634 4.350 0.002 0.000 0.283 132 T C -0.910 173.976 174.700 0.309 0.000 0.992 132 T CA -0.722 61.579 62.100 0.334 0.000 0.954 132 T CB 0.722 69.718 68.868 0.213 0.000 0.934 132 T HN 0.216 nan 8.240 nan 0.000 0.440 133 L N 4.802 126.230 121.223 0.342 0.000 2.456 133 L HA 0.325 4.666 4.340 0.002 0.000 0.277 133 L C 1.156 178.169 176.870 0.238 0.000 1.124 133 L CA 0.417 55.394 54.840 0.230 0.000 0.880 133 L CB 0.099 42.324 42.059 0.276 0.000 1.192 133 L HN 0.472 nan 8.230 nan 0.000 0.463 134 R N 2.256 122.861 120.500 0.176 0.000 2.195 134 R HA 0.279 4.620 4.340 0.002 0.000 0.197 134 R C -0.434 175.959 176.300 0.155 0.000 0.990 134 R CA 0.182 56.376 56.100 0.156 0.000 1.048 134 R CB 0.178 30.560 30.300 0.137 0.000 0.997 134 R HN 0.612 nan 8.270 nan 0.000 0.502 135 D N -0.098 120.388 120.400 0.144 0.000 2.498 135 D HA 0.357 4.998 4.640 0.002 0.000 0.247 135 D C -1.194 175.201 176.300 0.159 0.000 1.070 135 D CA -0.324 53.766 54.000 0.150 0.000 0.842 135 D CB 2.988 43.852 40.800 0.107 0.000 1.361 135 D HN -0.313 nan 8.370 nan 0.000 0.484 136 V N 2.180 122.222 119.914 0.213 0.000 2.447 136 V HA 0.410 4.531 4.120 0.002 0.000 0.292 136 V C -0.520 175.746 176.094 0.287 0.000 1.021 136 V CA -0.705 61.718 62.300 0.205 0.000 0.850 136 V CB 1.701 33.628 31.823 0.173 0.000 1.005 136 V HN 0.487 nan 8.190 nan 0.000 0.426 137 E N 5.109 125.437 120.200 0.214 0.000 2.272 137 E HA 0.733 5.084 4.350 0.002 0.000 0.269 137 E C -1.592 175.081 176.600 0.121 0.000 0.877 137 E CA -0.796 55.727 56.400 0.206 0.000 0.755 137 E CB 2.411 32.173 29.700 0.103 0.000 1.192 137 E HN 0.666 nan 8.360 nan 0.000 0.422 138 M N 3.485 123.136 119.600 0.085 0.000 2.326 138 M HA 0.636 5.116 4.480 0.002 0.000 0.292 138 M C -0.937 175.249 176.300 -0.191 0.000 1.081 138 M CA -0.347 54.880 55.300 -0.121 0.000 0.919 138 M CB 2.040 34.646 32.600 0.011 0.000 1.634 138 M HN 0.717 nan 8.290 nan 0.000 0.451 139 G N 1.863 110.292 108.800 -0.619 0.000 2.554 139 G HA2 0.356 4.317 3.960 0.002 0.000 0.306 139 G HA3 0.356 4.317 3.960 0.002 0.000 0.306 139 G C -2.785 172.024 174.900 -0.151 0.000 1.320 139 G CA -0.547 44.393 45.100 -0.266 0.000 0.800 139 G HN 0.612 nan 8.290 nan 0.000 0.481 140 Y N 1.516 121.870 120.300 0.090 0.000 2.361 140 Y HA 0.706 5.257 4.550 0.001 0.000 0.332 140 Y C -0.256 175.842 175.900 0.330 0.000 1.101 140 Y CA -1.065 57.144 58.100 0.182 0.000 1.137 140 Y CB 1.684 40.212 38.460 0.114 0.000 1.207 140 Y HN 0.545 nan 8.280 nan 0.000 0.463 141 N N 3.928 122.362 118.700 -0.443 0.000 2.258 141 N HA 0.203 4.944 4.740 0.002 0.000 0.299 141 N C -2.226 172.865 175.510 -0.698 0.000 1.047 141 N CA -0.457 52.365 53.050 -0.379 0.000 0.814 141 N CB 1.307 39.593 38.487 -0.336 0.000 1.413 141 N HN 0.953 nan 8.380 nan 0.000 0.478 142 H N 1.010 119.833 119.070 -0.411 0.000 2.689 142 H HA 0.393 4.950 4.556 0.002 0.000 0.346 142 H C -1.732 173.534 175.328 -0.104 0.000 1.037 142 H CA -0.493 55.406 56.048 -0.249 0.000 1.234 142 H CB 1.221 30.992 29.762 0.014 0.000 1.572 142 H HN 0.420 nan 8.280 nan 0.000 0.524 143 D N 2.917 123.061 120.400 -0.426 0.000 2.620 143 D HA 0.349 4.990 4.640 0.002 0.000 0.252 143 D C -1.285 174.987 176.300 -0.047 0.000 1.207 143 D CA -0.269 53.667 54.000 -0.106 0.000 0.884 143 D CB 1.216 41.996 40.800 -0.033 0.000 1.262 143 D HN 0.572 nan 8.370 nan 0.000 0.552 144 S N 2.262 118.039 115.700 0.128 0.000 2.618 144 S HA 0.463 4.934 4.470 0.002 0.000 0.277 144 S C 0.039 174.814 174.600 0.292 0.000 1.138 144 S CA -0.920 57.392 58.200 0.186 0.000 0.844 144 S CB 1.412 64.778 63.200 0.278 0.000 1.127 144 S HN 0.341 nan 8.310 nan 0.000 0.474 145 N N 0.067 118.912 118.700 0.242 0.000 2.238 145 N HA 0.187 4.928 4.740 0.002 0.000 0.222 145 N C 1.021 176.763 175.510 0.387 0.000 1.133 145 N CA 0.329 53.533 53.050 0.257 0.000 0.854 145 N CB -0.246 38.320 38.487 0.131 0.000 1.041 145 N HN 1.636 nan 8.380 nan 0.000 0.510 146 G N 1.257 110.278 108.800 0.370 0.000 2.341 146 G HA2 -0.300 3.661 3.960 0.002 0.000 0.292 146 G HA3 -0.300 3.661 3.960 0.002 0.000 0.292 146 G C -0.383 174.621 174.900 0.173 0.000 1.021 146 G CA 0.108 45.339 45.100 0.219 0.000 0.905 146 G HN 0.368 nan 8.290 nan 0.000 0.508 147 R N -0.039 120.557 120.500 0.161 0.000 2.664 147 R HA 0.591 4.932 4.340 0.002 0.000 0.286 147 R C 0.770 177.133 176.300 0.106 0.000 0.967 147 R CA 0.018 56.206 56.100 0.146 0.000 0.933 147 R CB 1.551 31.954 30.300 0.172 0.000 1.146 147 R HN 0.494 nan 8.270 nan 0.000 0.468 148 S N 0.764 116.525 115.700 0.101 0.000 2.614 148 S HA 0.199 4.669 4.470 0.002 0.000 0.265 148 S C 0.020 174.659 174.600 0.065 0.000 1.303 148 S CA -0.853 57.391 58.200 0.073 0.000 1.000 148 S CB 0.808 64.049 63.200 0.068 0.000 0.935 148 S HN 0.378 nan 8.310 nan 0.000 0.551 149 D N 2.230 122.655 120.400 0.041 0.000 2.390 149 D HA 0.114 4.755 4.640 0.002 0.000 0.236 149 D C -1.121 175.187 176.300 0.013 0.000 1.189 149 D CA -0.806 53.206 54.000 0.020 0.000 0.887 149 D CB 0.245 41.052 40.800 0.012 0.000 1.198 149 D HN 0.493 nan 8.370 nan 0.000 0.444 150 P HA -0.055 nan 4.420 nan 0.000 0.239 150 P C 0.983 178.252 177.300 -0.051 0.000 1.188 150 P CA 0.713 63.789 63.100 -0.040 0.000 0.794 150 P CB 0.089 31.750 31.700 -0.066 0.000 0.937 151 T N -3.048 111.468 114.554 -0.063 0.000 3.163 151 T HA 0.018 4.369 4.350 0.002 0.000 0.260 151 T C 0.997 175.703 174.700 0.010 0.000 1.156 151 T CA -0.085 61.974 62.100 -0.068 0.000 1.072 151 T CB -0.924 67.878 68.868 -0.109 0.000 0.937 151 T HN 0.032 nan 8.240 nan 0.000 0.528 152 S N 1.078 116.791 115.700 0.023 0.000 2.562 152 S HA 0.435 4.906 4.470 0.002 0.000 0.281 152 S C -0.147 174.456 174.600 0.004 0.000 1.333 152 S CA -0.603 57.621 58.200 0.039 0.000 1.052 152 S CB 0.202 63.428 63.200 0.043 0.000 0.884 152 S HN 0.621 nan 8.310 nan 0.000 0.506 153 R N 1.393 121.898 120.500 0.007 0.000 2.604 153 R HA 0.571 4.912 4.340 0.002 0.000 0.270 153 R C -1.590 174.692 176.300 -0.030 0.000 1.052 153 R CA -0.508 55.556 56.100 -0.061 0.000 0.902 153 R CB 2.228 32.456 30.300 -0.120 0.000 1.233 153 R HN 0.847 nan 8.270 nan 0.000 0.455 154 S N 1.334 116.996 115.700 -0.063 0.000 2.586 154 S HA 0.734 5.205 4.470 0.002 0.000 0.277 154 S C -1.904 172.738 174.600 0.071 0.000 1.131 154 S CA -1.065 57.136 58.200 0.002 0.000 0.848 154 S CB 1.500 64.716 63.200 0.026 0.000 1.091 154 S HN 0.677 nan 8.310 nan 0.000 0.453 155 W N 0.674 121.779 121.300 -0.325 0.000 3.146 155 W HA 0.852 5.514 4.660 0.002 0.000 0.319 155 W C -1.655 174.662 176.519 -0.337 0.000 1.258 155 W CA -1.139 56.041 57.345 -0.274 0.000 1.189 155 W CB 0.862 30.168 29.460 -0.257 0.000 1.412 155 W HN 1.335 nan 8.180 nan 0.000 0.567 156 A N 2.749 125.440 122.820 -0.216 0.000 2.374 156 A HA 0.991 5.312 4.320 0.002 0.000 0.317 156 A C -0.876 176.456 177.584 -0.419 0.000 1.094 156 A CA -1.074 50.754 52.037 -0.349 0.000 0.765 156 A CB 1.547 20.587 19.000 0.067 0.000 1.268 156 A HN 0.623 nan 8.150 nan 0.000 0.438 157 R N 0.468 120.641 120.500 -0.546 0.000 2.698 157 R HA 0.548 4.889 4.340 0.002 0.000 0.275 157 R C -1.837 174.429 176.300 -0.057 0.000 1.001 157 R CA -0.863 55.051 56.100 -0.310 0.000 0.896 157 R CB 1.915 31.855 30.300 -0.601 0.000 1.218 157 R HN 0.503 nan 8.270 nan 0.000 0.462 158 L N 3.351 124.685 121.223 0.185 0.000 2.295 158 L HA 0.488 4.829 4.340 0.002 0.000 0.285 158 L C -0.988 176.072 176.870 0.317 0.000 1.035 158 L CA -0.413 54.562 54.840 0.226 0.000 0.806 158 L CB 0.837 43.019 42.059 0.205 0.000 1.214 158 L HN 0.573 nan 8.230 nan 0.000 0.426 159 Y N 0.404 120.812 120.300 0.181 0.000 2.638 159 Y HA 0.853 5.404 4.550 0.002 0.000 0.339 159 Y C -0.849 175.159 175.900 0.180 0.000 1.084 159 Y CA -1.098 57.138 58.100 0.226 0.000 1.068 159 Y CB 1.532 40.131 38.460 0.232 0.000 1.294 159 Y HN 0.410 nan 8.280 nan 0.000 0.480 160 T N 2.554 117.292 114.554 0.306 0.000 2.861 160 T HA 0.487 4.838 4.350 0.002 0.000 0.287 160 T C -1.343 173.568 174.700 0.351 0.000 1.003 160 T CA -0.812 61.405 62.100 0.194 0.000 0.977 160 T CB 1.349 70.285 68.868 0.112 0.000 0.996 160 T HN 0.730 nan 8.240 nan 0.000 0.448 161 R N 3.348 124.039 120.500 0.318 0.000 2.393 161 R HA 0.676 5.017 4.340 0.002 0.000 0.315 161 R C -1.458 174.924 176.300 0.137 0.000 0.952 161 R CA -0.644 55.602 56.100 0.245 0.000 0.842 161 R CB 0.602 31.055 30.300 0.256 0.000 1.163 161 R HN 0.545 nan 8.270 nan 0.000 0.450 162 L N 4.742 126.015 121.223 0.083 0.000 2.362 162 L HA 0.580 4.921 4.340 0.002 0.000 0.275 162 L C -0.461 176.417 176.870 0.014 0.000 0.998 162 L CA -0.794 54.067 54.840 0.036 0.000 0.820 162 L CB 2.055 44.101 42.059 -0.020 0.000 1.270 162 L HN 0.510 nan 8.230 nan 0.000 0.415 163 M N 3.378 122.993 119.600 0.026 0.000 2.263 163 M HA 0.729 5.210 4.480 0.002 0.000 0.295 163 M C -1.594 174.739 176.300 0.055 0.000 1.028 163 M CA -0.351 54.966 55.300 0.029 0.000 0.921 163 M CB 1.841 34.462 32.600 0.036 0.000 1.601 163 M HN 0.698 nan 8.290 nan 0.000 0.440 164 A N 4.427 127.290 122.820 0.072 0.000 2.401 164 A HA 0.872 5.193 4.320 0.002 0.000 0.310 164 A C -1.216 176.603 177.584 0.391 0.000 1.075 164 A CA -0.542 51.609 52.037 0.190 0.000 0.746 164 A CB 1.397 20.434 19.000 0.062 0.000 1.277 164 A HN 0.801 nan 8.150 nan 0.000 0.425 165 E N 0.494 120.931 120.200 0.395 0.000 2.340 165 E HA 0.560 4.911 4.350 0.002 0.000 0.273 165 E C -1.064 175.568 176.600 0.053 0.000 0.891 165 E CA -0.776 55.790 56.400 0.277 0.000 0.757 165 E CB 1.462 31.278 29.700 0.193 0.000 1.231 165 E HN 0.533 nan 8.360 nan 0.000 0.439 166 N N 2.018 120.535 118.700 -0.305 0.000 2.607 166 N HA 0.373 5.114 4.740 0.002 0.000 0.271 166 N C 0.387 175.779 175.510 -0.196 0.000 1.142 166 N CA 0.133 52.866 53.050 -0.528 0.000 0.810 166 N CB 0.599 38.121 38.487 -1.608 0.000 1.306 166 N HN 0.895 nan 8.380 nan 0.000 0.536 167 G N 3.504 112.265 108.800 -0.066 0.000 2.620 167 G HA2 -0.435 3.526 3.960 0.002 0.000 0.315 167 G HA3 -0.435 3.526 3.960 0.002 0.000 0.315 167 G C 0.538 175.446 174.900 0.014 0.000 1.179 167 G CA 0.833 45.926 45.100 -0.012 0.000 0.971 167 G HN 0.697 nan 8.290 nan 0.000 0.544 168 N N 0.168 118.856 118.700 -0.020 0.000 2.412 168 N HA 0.174 4.915 4.740 0.002 0.000 0.184 168 N C 0.083 175.566 175.510 -0.045 0.000 1.101 168 N CA 0.041 52.967 53.050 -0.208 0.000 0.881 168 N CB 0.176 38.282 38.487 -0.635 0.000 0.969 168 N HN 0.458 nan 8.380 nan 0.000 0.459 169 W N 1.386 122.781 121.300 0.158 0.000 2.438 169 W HA 0.551 5.212 4.660 0.001 0.000 0.324 169 W C -0.302 176.268 176.519 0.084 0.000 1.119 169 W CA -0.606 56.855 57.345 0.194 0.000 1.221 169 W CB 1.000 30.505 29.460 0.075 0.000 1.253 169 W HN -0.199 nan 8.180 nan 0.000 0.555 170 L N 3.238 124.585 121.223 0.206 0.000 2.408 170 L HA 0.785 5.126 4.340 0.002 0.000 0.268 170 L C -1.411 175.576 176.870 0.195 0.000 0.986 170 L CA -0.894 53.933 54.840 -0.021 0.000 0.820 170 L CB 1.544 43.109 42.059 -0.823 0.000 1.303 170 L HN 0.195 nan 8.230 nan 0.000 0.411 171 V N 3.919 123.982 119.914 0.249 0.000 2.588 171 V HA 0.513 4.634 4.120 0.002 0.000 0.304 171 V C -0.801 175.308 176.094 0.025 0.000 1.042 171 V CA -0.563 61.806 62.300 0.114 0.000 0.877 171 V CB 1.903 33.711 31.823 -0.025 0.000 0.996 171 V HN 0.784 nan 8.190 nan 0.000 0.425 172 E N 3.246 123.455 120.200 0.015 0.000 2.260 172 E HA 0.634 4.985 4.350 0.002 0.000 0.266 172 E C -1.921 174.703 176.600 0.040 0.000 0.887 172 E CA -0.416 55.991 56.400 0.013 0.000 0.777 172 E CB 2.278 31.983 29.700 0.009 0.000 1.205 172 E HN 0.471 nan 8.360 nan 0.000 0.414 173 V N 4.563 124.492 119.914 0.026 0.000 2.483 173 V HA 0.406 4.527 4.120 0.002 0.000 0.295 173 V C -0.141 176.018 176.094 0.109 0.000 1.035 173 V CA -0.664 61.675 62.300 0.065 0.000 0.896 173 V CB 1.651 33.459 31.823 -0.024 0.000 0.986 173 V HN 0.604 nan 8.190 nan 0.000 0.447 174 K N 6.222 126.730 120.400 0.181 0.000 2.687 174 K HA 0.398 4.719 4.320 0.002 0.000 0.197 174 K C -2.807 173.939 176.600 0.244 0.000 1.049 174 K CA -1.534 54.898 56.287 0.241 0.000 1.030 174 K CB 1.794 34.456 32.500 0.271 0.000 1.261 174 K HN 0.454 nan 8.250 nan 0.000 0.565 175 P HA 0.230 nan 4.420 nan 0.000 0.277 175 P C -1.178 176.273 177.300 0.250 0.000 1.240 175 P CA -0.266 62.872 63.100 0.063 0.000 0.798 175 P CB 0.459 32.180 31.700 0.034 0.000 0.979 176 W N 1.932 123.409 121.300 0.294 0.000 3.047 176 W HA 0.690 5.351 4.660 0.001 0.000 0.341 176 W C -2.448 174.254 176.519 0.305 0.000 1.225 176 W CA -1.266 56.237 57.345 0.262 0.000 1.150 176 W CB 0.410 29.956 29.460 0.143 0.000 1.470 176 W HN 0.298 nan 8.180 nan 0.000 0.578 177 Y N 1.374 121.976 120.300 0.504 0.000 2.386 177 Y HA 0.585 5.136 4.550 0.002 0.000 0.334 177 Y C -0.916 175.156 175.900 0.287 0.000 1.002 177 Y CA -1.635 56.693 58.100 0.380 0.000 1.068 177 Y CB 1.753 40.361 38.460 0.247 0.000 1.203 177 Y HN 0.473 nan 8.280 nan 0.000 0.443 178 V N 7.015 127.061 119.914 0.219 0.000 2.555 178 V HA 0.453 4.574 4.120 0.002 0.000 0.286 178 V C -0.119 176.142 176.094 0.278 0.000 1.044 178 V CA -0.046 62.362 62.300 0.180 0.000 1.026 178 V CB 0.626 32.551 31.823 0.170 0.000 0.981 178 V HN 0.624 nan 8.190 nan 0.000 0.480 179 V N 1.967 122.016 119.914 0.225 0.000 3.040 179 V HA 1.113 5.234 4.120 0.002 0.000 0.312 179 V C 0.275 176.493 176.094 0.205 0.000 1.115 179 V CA 0.148 62.599 62.300 0.251 0.000 0.998 179 V CB 1.096 33.090 31.823 0.285 0.000 1.042 179 V HN 1.613 nan 8.190 nan 0.000 0.433 180 G N 1.874 110.787 108.800 0.189 0.000 2.499 180 G HA2 -0.202 3.759 3.960 0.002 0.000 0.232 180 G HA3 -0.202 3.759 3.960 0.002 0.000 0.232 180 G C -0.355 174.629 174.900 0.139 0.000 1.251 180 G CA 0.246 45.448 45.100 0.169 0.000 0.917 180 G HN 1.400 nan 8.290 nan 0.000 0.580 181 N N 1.122 119.903 118.700 0.135 0.000 2.455 181 N HA 0.487 5.228 4.740 0.002 0.000 0.280 181 N C 1.127 176.696 175.510 0.097 0.000 1.055 181 N CA 0.693 53.806 53.050 0.105 0.000 0.961 181 N CB 1.191 39.737 38.487 0.098 0.000 1.121 181 N HN 1.108 nan 8.380 nan 0.000 0.476 182 T N -1.131 113.465 114.554 0.070 0.000 3.170 182 T HA 0.162 4.513 4.350 0.002 0.000 0.288 182 T C 0.486 175.184 174.700 -0.003 0.000 0.992 182 T CA -0.364 61.760 62.100 0.040 0.000 0.909 182 T CB 0.165 69.062 68.868 0.048 0.000 1.133 182 T HN 0.314 nan 8.240 nan 0.000 0.530 183 D N 2.580 122.988 120.400 0.014 0.000 2.221 183 D HA -0.127 4.514 4.640 0.002 0.000 0.204 183 D C 1.252 177.542 176.300 -0.017 0.000 0.982 183 D CA 1.021 55.024 54.000 0.005 0.000 0.857 183 D CB -0.065 40.746 40.800 0.019 0.000 0.934 183 D HN 0.423 nan 8.370 nan 0.000 0.475 184 D N 0.738 121.120 120.400 -0.031 0.000 2.310 184 D HA -0.062 4.579 4.640 0.002 0.000 0.212 184 D C 0.397 176.628 176.300 -0.114 0.000 0.965 184 D CA 0.706 54.673 54.000 -0.055 0.000 0.879 184 D CB -0.002 40.765 40.800 -0.055 0.000 0.921 184 D HN 0.540 nan 8.370 nan 0.000 0.510 185 N N -1.227 117.378 118.700 -0.158 0.000 3.211 185 N HA 0.020 4.761 4.740 0.002 0.000 0.183 185 N C -2.621 172.769 175.510 -0.200 0.000 1.447 185 N CA -0.601 52.283 53.050 -0.277 0.000 0.840 185 N CB 1.023 39.040 38.487 -0.783 0.000 1.611 185 N HN -0.097 nan 8.380 nan 0.000 0.610 186 P HA -0.130 nan 4.420 nan 0.000 0.222 186 P C 0.292 177.586 177.300 -0.010 0.000 1.147 186 P CA 1.393 64.480 63.100 -0.023 0.000 0.790 186 P CB 0.135 31.838 31.700 0.005 0.000 0.780 187 D N -0.811 119.609 120.400 0.034 0.000 2.388 187 D HA 0.010 4.651 4.640 0.002 0.000 0.221 187 D C 1.672 178.047 176.300 0.126 0.000 1.133 187 D CA -0.597 53.443 54.000 0.067 0.000 0.831 187 D CB -1.061 39.805 40.800 0.110 0.000 0.962 187 D HN 0.183 nan 8.370 nan 0.000 0.502 188 I N 0.505 121.061 120.570 -0.024 0.000 2.361 188 I HA -0.260 3.911 4.170 0.002 0.000 0.251 188 I C 1.434 177.475 176.117 -0.128 0.000 1.133 188 I CA 1.161 62.368 61.300 -0.154 0.000 1.413 188 I CB 0.008 37.554 38.000 -0.757 0.000 1.073 188 I HN -0.080 nan 8.210 nan 0.000 0.424 189 T N 0.734 115.213 114.554 -0.124 0.000 2.929 189 T HA -0.228 4.123 4.350 0.002 0.000 0.271 189 T C 1.812 176.398 174.700 -0.191 0.000 1.085 189 T CA 1.431 63.449 62.100 -0.137 0.000 1.125 189 T CB -0.198 68.579 68.868 -0.152 0.000 0.874 189 T HN 0.412 nan 8.240 nan 0.000 0.494 190 K N -0.058 120.205 120.400 -0.227 0.000 2.097 190 K HA -0.117 4.204 4.320 0.002 0.000 0.206 190 K C 1.433 177.663 176.600 -0.617 0.000 1.049 190 K CA 1.403 57.415 56.287 -0.457 0.000 0.933 190 K CB -0.088 31.995 32.500 -0.695 0.000 0.717 190 K HN 0.421 nan 8.250 nan 0.000 0.442 191 Y N -1.018 119.160 120.300 -0.203 0.000 2.503 191 Y HA 0.112 4.663 4.550 0.001 0.000 0.277 191 Y C 2.048 177.926 175.900 -0.037 0.000 1.102 191 Y CA 0.089 58.083 58.100 -0.178 0.000 1.261 191 Y CB 0.319 38.679 38.460 -0.166 0.000 1.096 191 Y HN -0.025 nan 8.280 nan 0.000 0.546 192 M N -0.814 118.843 119.600 0.096 0.000 2.466 192 M HA 0.323 4.804 4.480 0.002 0.000 0.265 192 M C 1.305 177.729 176.300 0.207 0.000 1.122 192 M CA 1.118 56.529 55.300 0.185 0.000 1.157 192 M CB -0.898 31.790 32.600 0.147 0.000 1.352 192 M HN 0.309 nan 8.290 nan 0.000 0.464 193 G N 0.080 108.891 108.800 0.018 0.000 2.568 193 G HA2 -0.279 3.682 3.960 0.002 0.000 0.222 193 G HA3 -0.279 3.682 3.960 0.002 0.000 0.222 193 G C -0.347 174.407 174.900 -0.243 0.000 1.321 193 G CA -0.110 44.917 45.100 -0.121 0.000 0.893 193 G HN 0.383 nan 8.290 nan 0.000 0.569 194 Y N 0.187 120.418 120.300 -0.114 0.000 2.500 194 Y HA 0.514 5.064 4.550 0.001 0.000 0.246 194 Y C 0.783 176.063 175.900 -1.033 0.000 1.146 194 Y CA 0.581 58.441 58.100 -0.400 0.000 1.230 194 Y CB 0.434 38.857 38.460 -0.061 0.000 1.214 194 Y HN 0.896 nan 8.280 nan 0.000 0.526 195 Y N -1.883 117.802 120.300 -1.024 0.000 2.725 195 Y HA 0.582 5.133 4.550 0.002 0.000 0.333 195 Y C -1.463 174.152 175.900 -0.475 0.000 1.242 195 Y CA -2.268 55.248 58.100 -0.973 0.000 1.059 195 Y CB 1.087 39.350 38.460 -0.327 0.000 1.306 195 Y HN -0.186 nan 8.280 nan 0.000 0.454 196 Q N 2.049 121.828 119.800 -0.035 0.000 2.304 196 Q HA 0.619 4.960 4.340 0.002 0.000 0.270 196 Q C -2.405 173.744 176.000 0.248 0.000 1.035 196 Q CA -1.014 54.880 55.803 0.150 0.000 0.781 196 Q CB 2.409 31.379 28.738 0.387 0.000 1.261 196 Q HN 0.861 nan 8.270 nan 0.000 0.444 197 L N 3.603 124.954 121.223 0.213 0.000 2.317 197 L HA 0.610 4.951 4.340 0.002 0.000 0.281 197 L C -1.430 175.527 176.870 0.146 0.000 1.024 197 L CA 0.017 54.986 54.840 0.215 0.000 0.810 197 L CB 1.533 43.748 42.059 0.260 0.000 1.240 197 L HN 0.666 nan 8.230 nan 0.000 0.427 198 K N 5.636 126.106 120.400 0.116 0.000 2.482 198 K HA 0.642 4.963 4.320 0.002 0.000 0.251 198 K C -1.835 174.818 176.600 0.090 0.000 0.936 198 K CA -0.507 55.838 56.287 0.096 0.000 0.791 198 K CB 1.308 33.852 32.500 0.073 0.000 1.213 198 K HN 0.693 nan 8.250 nan 0.000 0.428 199 I N 2.407 123.047 120.570 0.115 0.000 2.545 199 I HA 0.464 4.635 4.170 0.002 0.000 0.292 199 I C -0.131 176.074 176.117 0.148 0.000 1.040 199 I CA -1.040 60.364 61.300 0.173 0.000 1.068 199 I CB 2.370 40.527 38.000 0.262 0.000 1.251 199 I HN 0.762 nan 8.210 nan 0.000 0.424 200 G N 4.228 113.083 108.800 0.092 0.000 2.617 200 G HA2 0.552 4.513 3.960 0.002 0.000 0.306 200 G HA3 0.552 4.513 3.960 0.002 0.000 0.306 200 G C -2.214 172.829 174.900 0.239 0.000 1.360 200 G CA -0.415 44.720 45.100 0.059 0.000 0.983 200 G HN 0.484 nan 8.290 nan 0.000 0.496 201 Y N 2.310 122.682 120.300 0.119 0.000 2.350 201 Y HA 0.465 5.016 4.550 0.002 0.000 0.338 201 Y C -0.308 175.594 175.900 0.004 0.000 0.961 201 Y CA -0.984 57.056 58.100 -0.101 0.000 1.100 201 Y CB 1.483 39.601 38.460 -0.569 0.000 1.179 201 Y HN 0.506 nan 8.280 nan 0.000 0.454 202 H N 7.241 125.928 119.070 -0.639 0.000 2.705 202 H HA 0.232 4.789 4.556 0.002 0.000 0.291 202 H C -1.209 173.650 175.328 -0.781 0.000 1.085 202 H CA -0.131 55.519 56.048 -0.663 0.000 1.357 202 H CB 1.455 30.773 29.762 -0.740 0.000 1.419 202 H HN 0.632 nan 8.280 nan 0.000 0.462 203 L N 5.334 126.388 121.223 -0.281 0.000 2.360 203 L HA 0.274 4.615 4.340 0.002 0.000 0.265 203 L C 0.955 177.819 176.870 -0.010 0.000 1.066 203 L CA 0.589 55.367 54.840 -0.105 0.000 0.929 203 L CB -0.053 42.053 42.059 0.079 0.000 1.306 203 L HN 0.978 nan 8.230 nan 0.000 0.434 204 G N 3.456 112.235 108.800 -0.036 0.000 2.622 204 G HA2 -0.366 3.595 3.960 0.002 0.000 0.307 204 G HA3 -0.366 3.595 3.960 0.002 0.000 0.307 204 G C 0.656 175.585 174.900 0.049 0.000 1.226 204 G CA 0.488 45.587 45.100 -0.002 0.000 0.997 204 G HN 0.502 nan 8.290 nan 0.000 0.551 205 D N 1.915 122.334 120.400 0.030 0.000 2.348 205 D HA 0.355 4.996 4.640 0.002 0.000 0.211 205 D C 1.531 177.774 176.300 -0.095 0.000 0.998 205 D CA 0.945 54.892 54.000 -0.090 0.000 0.873 205 D CB -0.123 40.475 40.800 -0.337 0.000 0.925 205 D HN 0.791 nan 8.370 nan 0.000 0.524 206 A N 0.913 123.813 122.820 0.135 0.000 2.440 206 A HA 0.345 4.666 4.320 0.002 0.000 0.251 206 A C 0.057 177.591 177.584 -0.082 0.000 1.089 206 A CA -0.103 52.045 52.037 0.185 0.000 0.779 206 A CB 0.766 19.905 19.000 0.232 0.000 1.022 206 A HN -0.040 nan 8.150 nan 0.000 0.492 207 V N 4.141 123.993 119.914 -0.103 0.000 2.407 207 V HA 0.342 4.463 4.120 0.002 0.000 0.291 207 V C -0.465 175.636 176.094 0.013 0.000 1.018 207 V CA -0.431 61.753 62.300 -0.193 0.000 0.842 207 V CB 1.154 32.813 31.823 -0.274 0.000 0.996 207 V HN 0.817 nan 8.190 nan 0.000 0.426 208 L N 5.696 126.962 121.223 0.072 0.000 2.309 208 L HA 0.847 5.188 4.340 0.002 0.000 0.282 208 L C 0.214 177.176 176.870 0.154 0.000 1.036 208 L CA 0.627 55.541 54.840 0.123 0.000 0.806 208 L CB 1.860 44.000 42.059 0.135 0.000 1.220 208 L HN 0.830 nan 8.230 nan 0.000 0.429 209 S N 3.396 119.183 115.700 0.145 0.000 2.564 209 S HA 0.980 5.451 4.470 0.002 0.000 0.274 209 S C -0.950 173.728 174.600 0.130 0.000 1.124 209 S CA -0.395 57.891 58.200 0.144 0.000 0.869 209 S CB 1.746 65.027 63.200 0.135 0.000 1.105 209 S HN 1.034 nan 8.310 nan 0.000 0.472 210 A N 1.516 124.411 122.820 0.125 0.000 2.398 210 A HA 0.850 5.171 4.320 0.002 0.000 0.301 210 A C -0.828 176.818 177.584 0.103 0.000 1.041 210 A CA -0.759 51.340 52.037 0.103 0.000 0.711 210 A CB 1.601 20.662 19.000 0.101 0.000 1.240 210 A HN 0.902 nan 8.150 nan 0.000 0.420 211 K N 2.024 122.480 120.400 0.094 0.000 2.535 211 K HA 0.640 4.961 4.320 0.002 0.000 0.250 211 K C -0.433 176.221 176.600 0.090 0.000 0.948 211 K CA -0.156 56.199 56.287 0.113 0.000 0.796 211 K CB 1.942 34.534 32.500 0.153 0.000 1.216 211 K HN 1.246 nan 8.250 nan 0.000 0.432 212 G N 2.141 110.996 108.800 0.093 0.000 2.649 212 G HA2 0.434 4.395 3.960 0.002 0.000 0.290 212 G HA3 0.434 4.395 3.960 0.002 0.000 0.290 212 G C -2.012 172.927 174.900 0.064 0.000 1.426 212 G CA -0.600 44.538 45.100 0.064 0.000 0.794 212 G HN 0.472 nan 8.290 nan 0.000 0.483 213 Q N -0.764 119.071 119.800 0.057 0.000 2.379 213 Q HA 0.621 4.962 4.340 0.002 0.000 0.278 213 Q C -2.355 173.650 176.000 0.009 0.000 1.068 213 Q CA -1.217 54.572 55.803 -0.023 0.000 0.816 213 Q CB 2.712 31.553 28.738 0.171 0.000 1.387 213 Q HN 0.828 nan 8.270 nan 0.000 0.413 214 Y N 1.679 121.786 120.300 -0.321 0.000 2.313 214 Y HA 0.301 4.852 4.550 0.001 0.000 0.320 214 Y C -1.454 174.263 175.900 -0.306 0.000 1.171 214 Y CA -0.736 57.161 58.100 -0.337 0.000 1.093 214 Y CB 1.677 39.816 38.460 -0.535 0.000 1.224 214 Y HN 0.831 nan 8.280 nan 0.000 0.421 215 N N 5.026 123.350 118.700 -0.627 0.000 2.402 215 N HA -0.000 4.741 4.740 0.002 0.000 0.252 215 N C 0.126 175.266 175.510 -0.617 0.000 1.118 215 N CA 0.071 52.902 53.050 -0.366 0.000 0.945 215 N CB 0.369 38.717 38.487 -0.232 0.000 1.147 215 N HN 0.900 nan 8.380 nan 0.000 0.495 216 W N 3.009 124.190 121.300 -0.199 0.000 2.468 216 W HA 0.035 4.696 4.660 0.002 0.000 0.262 216 W C 1.676 178.155 176.519 -0.067 0.000 1.241 216 W CA 0.197 57.504 57.345 -0.063 0.000 1.232 216 W CB -0.189 29.354 29.460 0.138 0.000 1.124 216 W HN 0.615 nan 8.180 nan 0.000 0.597 217 N N -1.072 117.697 118.700 0.115 0.000 2.336 217 N HA -0.094 4.647 4.740 0.002 0.000 0.177 217 N C 1.750 177.250 175.510 -0.016 0.000 1.018 217 N CA 1.657 54.750 53.050 0.072 0.000 0.878 217 N CB -0.228 38.318 38.487 0.097 0.000 0.997 217 N HN 0.088 nan 8.380 nan 0.000 0.433 218 T N -3.399 111.099 114.554 -0.093 0.000 3.022 218 T HA 0.312 4.663 4.350 0.002 0.000 0.250 218 T C 1.493 176.056 174.700 -0.228 0.000 1.060 218 T CA 0.522 62.569 62.100 -0.089 0.000 1.013 218 T CB 0.694 69.547 68.868 -0.024 0.000 0.982 218 T HN 0.248 nan 8.240 nan 0.000 0.508 219 G N 0.548 109.119 108.800 -0.382 0.000 2.179 219 G HA2 -0.250 3.711 3.960 0.002 0.000 0.260 219 G HA3 -0.250 3.711 3.960 0.002 0.000 0.260 219 G C -0.136 174.436 174.900 -0.548 0.000 0.977 219 G CA 0.211 45.050 45.100 -0.435 0.000 0.641 219 G HN 0.642 nan 8.290 nan 0.000 0.533 220 Y N 0.533 120.542 120.300 -0.484 0.000 2.320 220 Y HA 0.577 5.128 4.550 0.001 0.000 0.324 220 Y C 1.066 176.798 175.900 -0.281 0.000 1.190 220 Y CA 0.568 58.411 58.100 -0.427 0.000 1.215 220 Y CB 1.928 40.005 38.460 -0.639 0.000 1.221 220 Y HN 0.578 nan 8.280 nan 0.000 0.486 221 G N -0.474 108.449 108.800 0.206 0.000 2.342 221 G HA2 0.514 4.475 3.960 0.002 0.000 0.297 221 G HA3 0.514 4.475 3.960 0.002 0.000 0.297 221 G C -1.386 173.707 174.900 0.322 0.000 1.313 221 G CA -0.205 45.056 45.100 0.269 0.000 0.830 221 G HN 0.884 nan 8.290 nan 0.000 0.506 222 G N -1.532 107.387 108.800 0.199 0.000 2.733 222 G HA2 0.924 4.885 3.960 0.002 0.000 0.297 222 G HA3 0.924 4.885 3.960 0.002 0.000 0.297 222 G C -0.839 173.965 174.900 -0.160 0.000 1.422 222 G CA 0.595 45.728 45.100 0.055 0.000 0.942 222 G HN 1.841 nan 8.290 nan 0.000 0.510 223 A N 0.503 123.057 122.820 -0.444 0.000 2.469 223 A HA 0.933 5.254 4.320 0.002 0.000 0.299 223 A C -0.780 176.460 177.584 -0.573 0.000 1.098 223 A CA -0.694 51.125 52.037 -0.363 0.000 0.737 223 A CB 2.157 21.034 19.000 -0.205 0.000 1.312 223 A HN 0.857 nan 8.150 nan 0.000 0.414 224 E N 1.761 121.819 120.200 -0.235 0.000 2.317 224 E HA 0.523 4.874 4.350 0.002 0.000 0.270 224 E C -1.848 174.766 176.600 0.023 0.000 0.899 224 E CA -0.371 55.984 56.400 -0.074 0.000 0.814 224 E CB 0.911 30.702 29.700 0.151 0.000 1.296 224 E HN 0.637 nan 8.360 nan 0.000 0.404 225 L N 3.143 124.375 121.223 0.015 0.000 2.334 225 L HA 0.835 5.176 4.340 0.002 0.000 0.275 225 L C 0.497 177.399 176.870 0.055 0.000 1.036 225 L CA -0.877 53.988 54.840 0.041 0.000 0.807 225 L CB 1.830 43.898 42.059 0.016 0.000 1.231 225 L HN 0.658 nan 8.230 nan 0.000 0.438 226 G N 1.903 110.767 108.800 0.106 0.000 2.660 226 G HA2 0.660 4.621 3.960 0.002 0.000 0.294 226 G HA3 0.660 4.621 3.960 0.002 0.000 0.294 226 G C -2.225 172.775 174.900 0.167 0.000 1.369 226 G CA -0.398 44.798 45.100 0.159 0.000 0.912 226 G HN 0.337 nan 8.290 nan 0.000 0.479 227 L N 1.301 122.624 121.223 0.166 0.000 2.464 227 L HA 0.827 5.168 4.340 0.002 0.000 0.266 227 L C -0.110 176.898 176.870 0.229 0.000 0.965 227 L CA -0.504 54.426 54.840 0.150 0.000 0.833 227 L CB 2.087 44.191 42.059 0.076 0.000 1.296 227 L HN 0.911 nan 8.230 nan 0.000 0.405 228 S N 3.280 119.100 115.700 0.199 0.000 2.632 228 S HA 0.844 5.315 4.470 0.002 0.000 0.289 228 S C -1.391 173.327 174.600 0.196 0.000 1.115 228 S CA -0.650 57.672 58.200 0.204 0.000 0.889 228 S CB 1.937 65.211 63.200 0.123 0.000 1.116 228 S HN 0.674 nan 8.310 nan 0.000 0.486 229 Y N 1.134 121.452 120.300 0.029 0.000 2.482 229 Y HA 0.502 5.053 4.550 0.002 0.000 0.334 229 Y C -2.859 173.046 175.900 0.008 0.000 1.091 229 Y CA -1.702 56.400 58.100 0.004 0.000 1.027 229 Y CB 2.308 40.774 38.460 0.009 0.000 1.306 229 Y HN 0.625 nan 8.280 nan 0.000 0.446 230 P HA 0.133 nan 4.420 nan 0.000 0.264 230 P C 0.361 177.606 177.300 -0.092 0.000 1.193 230 P CA 0.613 63.558 63.100 -0.258 0.000 0.763 230 P CB 1.328 32.814 31.700 -0.356 0.000 0.810 231 I N 1.655 122.223 120.570 -0.004 0.000 2.628 231 I HA -0.006 4.165 4.170 0.002 0.000 0.255 231 I C 1.552 177.677 176.117 0.015 0.000 1.119 231 I CA 1.184 62.510 61.300 0.042 0.000 1.448 231 I CB 0.063 38.100 38.000 0.061 0.000 1.133 231 I HN 0.476 nan 8.210 nan 0.000 0.438 232 T N -2.429 112.122 114.554 -0.005 0.000 2.654 232 T HA 0.250 4.601 4.350 0.002 0.000 0.289 232 T C 0.631 175.291 174.700 -0.067 0.000 1.062 232 T CA -0.724 61.368 62.100 -0.013 0.000 1.041 232 T CB 1.418 70.307 68.868 0.036 0.000 1.417 232 T HN 0.132 nan 8.240 nan 0.000 0.510 233 K N -0.090 120.246 120.400 -0.106 0.000 2.211 233 K HA -0.072 4.249 4.320 0.002 0.000 0.203 233 K C 1.350 177.725 176.600 -0.377 0.000 1.050 233 K CA 1.626 57.755 56.287 -0.263 0.000 0.945 233 K CB -0.466 31.823 32.500 -0.351 0.000 0.732 233 K HN 0.716 nan 8.250 nan 0.000 0.451 234 H N -0.302 118.751 119.070 -0.028 0.000 2.681 234 H HA 0.255 4.812 4.556 0.001 0.000 0.268 234 H C -0.307 175.013 175.328 -0.014 0.000 0.967 234 H CA -0.177 55.858 56.048 -0.021 0.000 1.233 234 H CB 1.034 30.785 29.762 -0.017 0.000 1.445 234 H HN -0.119 nan 8.280 nan 0.000 0.494 235 V N 1.619 121.587 119.914 0.090 0.000 2.628 235 V HA 0.463 4.584 4.120 0.002 0.000 0.306 235 V C -0.210 175.905 176.094 0.035 0.000 1.045 235 V CA -0.904 61.434 62.300 0.064 0.000 0.905 235 V CB 2.204 34.069 31.823 0.071 0.000 0.997 235 V HN 0.232 nan 8.190 nan 0.000 0.436 236 R N 2.450 122.976 120.500 0.044 0.000 2.854 236 R HA 0.685 5.026 4.340 0.002 0.000 0.271 236 R C -1.389 174.974 176.300 0.105 0.000 0.994 236 R CA -1.010 55.119 56.100 0.048 0.000 0.945 236 R CB 2.100 32.408 30.300 0.014 0.000 1.194 236 R HN 0.537 nan 8.270 nan 0.000 0.476 237 L N 1.819 123.123 121.223 0.135 0.000 2.326 237 L HA 0.372 4.713 4.340 0.002 0.000 0.278 237 L C -1.416 175.586 176.870 0.220 0.000 1.092 237 L CA -0.151 54.785 54.840 0.161 0.000 0.810 237 L CB 0.637 42.783 42.059 0.145 0.000 1.153 237 L HN 0.548 nan 8.230 nan 0.000 0.439 238 Y N 3.332 123.652 120.300 0.034 0.000 2.406 238 Y HA 0.623 5.174 4.550 0.002 0.000 0.340 238 Y C -0.981 174.907 175.900 -0.020 0.000 0.975 238 Y CA -0.878 57.217 58.100 -0.007 0.000 1.056 238 Y CB 1.853 40.283 38.460 -0.051 0.000 1.210 238 Y HN 0.682 nan 8.280 nan 0.000 0.448 239 T N 6.671 121.019 114.554 -0.344 0.000 2.807 239 T HA 0.401 4.752 4.350 0.002 0.000 0.279 239 T C -1.218 173.081 174.700 -0.669 0.000 0.993 239 T CA -0.650 61.209 62.100 -0.401 0.000 0.970 239 T CB 1.361 70.140 68.868 -0.149 0.000 0.950 239 T HN 0.659 nan 8.240 nan 0.000 0.441 240 Q N 2.242 121.689 119.800 -0.588 0.000 2.375 240 Q HA 0.695 5.036 4.340 0.002 0.000 0.271 240 Q C -1.923 173.987 176.000 -0.150 0.000 1.074 240 Q CA -0.756 54.782 55.803 -0.441 0.000 0.808 240 Q CB 1.936 30.349 28.738 -0.543 0.000 1.327 240 Q HN 0.471 nan 8.270 nan 0.000 0.441 241 V N 4.061 123.943 119.914 -0.053 0.000 2.447 241 V HA 0.301 4.422 4.120 0.002 0.000 0.292 241 V C -1.406 174.732 176.094 0.074 0.000 1.021 241 V CA -0.718 61.591 62.300 0.015 0.000 0.850 241 V CB 1.193 33.009 31.823 -0.011 0.000 1.005 241 V HN 0.724 nan 8.190 nan 0.000 0.426 242 Y N 3.390 123.708 120.300 0.031 0.000 2.360 242 Y HA 0.729 5.280 4.550 0.001 0.000 0.337 242 Y C 0.216 176.133 175.900 0.029 0.000 1.039 242 Y CA -0.135 58.000 58.100 0.058 0.000 1.109 242 Y CB 1.990 40.518 38.460 0.113 0.000 1.201 242 Y HN 0.594 nan 8.280 nan 0.000 0.458 243 S N 4.018 119.583 115.700 -0.226 0.000 2.575 243 S HA 0.836 5.307 4.470 0.002 0.000 0.278 243 S C -0.523 173.990 174.600 -0.144 0.000 1.139 243 S CA 0.348 58.509 58.200 -0.066 0.000 0.954 243 S CB 0.717 63.867 63.200 -0.082 0.000 1.054 243 S HN 1.592 nan 8.310 nan 0.000 0.483 244 G N 2.884 111.697 108.800 0.022 0.000 2.331 244 G HA2 0.076 4.037 3.960 0.002 0.000 0.402 244 G HA3 0.076 4.037 3.960 0.002 0.000 0.402 244 G C -1.835 173.122 174.900 0.094 0.000 1.275 244 G CA -0.849 44.282 45.100 0.052 0.000 1.003 244 G HN 0.665 nan 8.290 nan 0.000 0.500 245 Y N 0.384 120.795 120.300 0.185 0.000 2.298 245 Y HA 0.442 4.993 4.550 0.001 0.000 0.329 245 Y C 1.629 177.660 175.900 0.218 0.000 1.293 245 Y CA 1.085 59.274 58.100 0.148 0.000 1.388 245 Y CB 1.189 39.769 38.460 0.200 0.000 1.309 245 Y HN 2.114 nan 8.280 nan 0.000 0.544 246 G N 0.725 109.667 108.800 0.237 0.000 2.160 246 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 246 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 246 G C 0.940 175.897 174.900 0.095 0.000 1.022 246 G CA 0.469 45.679 45.100 0.183 0.000 0.741 246 G HN 0.735 nan 8.290 nan 0.000 0.508 247 E N -0.102 120.005 120.200 -0.155 0.000 2.047 247 E HA 0.015 4.366 4.350 0.002 0.000 0.191 247 E C 1.652 178.096 176.600 -0.259 0.000 0.987 247 E CA 1.454 57.529 56.400 -0.542 0.000 0.799 247 E CB 0.006 29.244 29.700 -0.770 0.000 0.752 247 E HN 0.831 nan 8.360 nan 0.000 0.449 248 S N -1.802 113.664 115.700 -0.390 0.000 2.704 248 S HA 0.306 4.777 4.470 0.002 0.000 0.296 248 S C 1.027 175.509 174.600 -0.197 0.000 1.138 248 S CA -0.873 57.086 58.200 -0.401 0.000 0.875 248 S CB 0.936 63.471 63.200 -1.107 0.000 1.151 248 S HN 0.149 nan 8.310 nan 0.000 0.500 249 L N 0.214 121.362 121.223 -0.126 0.000 2.046 249 L HA -0.008 4.333 4.340 0.002 0.000 0.208 249 L C 2.355 179.207 176.870 -0.031 0.000 1.077 249 L CA 1.097 55.882 54.840 -0.091 0.000 0.747 249 L CB -0.518 41.491 42.059 -0.084 0.000 0.896 249 L HN 0.704 nan 8.230 nan 0.000 0.432 250 I N -0.035 120.483 120.570 -0.086 0.000 2.756 250 I HA -0.221 3.950 4.170 0.002 0.000 0.262 250 I C 0.778 176.822 176.117 -0.122 0.000 1.225 250 I CA 1.513 62.766 61.300 -0.078 0.000 1.472 250 I CB -0.298 37.643 38.000 -0.098 0.000 1.094 250 I HN 0.175 nan 8.210 nan 0.000 0.454 251 D N -1.597 118.709 120.400 -0.156 0.000 2.559 251 D HA 0.033 4.674 4.640 0.002 0.000 0.234 251 D C 1.386 177.609 176.300 -0.127 0.000 1.226 251 D CA -0.037 53.881 54.000 -0.137 0.000 0.830 251 D CB -0.193 40.536 40.800 -0.117 0.000 1.028 251 D HN 0.460 nan 8.370 nan 0.000 0.492 252 Y N 1.162 121.323 120.300 -0.232 0.000 2.293 252 Y HA -0.072 4.479 4.550 0.002 0.000 0.291 252 Y C 0.945 176.596 175.900 -0.416 0.000 1.137 252 Y CA 1.121 59.069 58.100 -0.254 0.000 1.202 252 Y CB -0.848 37.422 38.460 -0.317 0.000 0.990 252 Y HN -0.010 nan 8.280 nan 0.000 0.537 253 N N -1.413 116.385 118.700 -1.503 0.000 2.275 253 N HA 0.127 4.868 4.740 0.002 0.000 0.236 253 N C -0.838 174.311 175.510 -0.602 0.000 1.154 253 N CA -0.471 51.469 53.050 -1.850 0.000 0.866 253 N CB 0.020 37.175 38.487 -2.221 0.000 1.093 253 N HN 0.209 nan 8.380 nan 0.000 0.515 254 F N 1.609 121.279 119.950 -0.467 0.000 2.532 254 F HA 0.492 5.020 4.527 0.001 0.000 0.321 254 F C -1.002 174.535 175.800 -0.439 0.000 1.089 254 F CA -1.390 56.407 58.000 -0.338 0.000 0.926 254 F CB 1.749 40.564 39.000 -0.307 0.000 1.168 254 F HN -0.081 nan 8.300 nan 0.000 0.459 255 N N 4.252 122.149 118.700 -1.338 0.000 2.400 255 N HA 0.474 5.215 4.740 0.002 0.000 0.288 255 N C -1.710 173.158 175.510 -1.070 0.000 1.024 255 N CA -0.269 52.025 53.050 -1.261 0.000 0.894 255 N CB 1.195 38.890 38.487 -1.319 0.000 1.173 255 N HN 0.719 nan 8.380 nan 0.000 0.487 256 Q N 0.449 119.922 119.800 -0.544 0.000 2.534 256 Q HA 0.492 4.833 4.340 0.002 0.000 0.290 256 Q C -1.547 174.411 176.000 -0.071 0.000 0.991 256 Q CA -0.990 54.639 55.803 -0.290 0.000 0.783 256 Q CB 1.184 29.837 28.738 -0.141 0.000 1.470 256 Q HN 0.372 nan 8.270 nan 0.000 0.406 257 T N 1.278 115.819 114.554 -0.020 0.000 2.812 257 T HA 0.583 4.934 4.350 0.002 0.000 0.282 257 T C -1.177 173.571 174.700 0.080 0.000 0.990 257 T CA -0.615 61.512 62.100 0.045 0.000 0.960 257 T CB 1.227 70.095 68.868 -0.000 0.000 0.948 257 T HN 0.481 nan 8.240 nan 0.000 0.438 258 R N 2.432 123.016 120.500 0.140 0.000 2.575 258 R HA 0.751 5.092 4.340 0.002 0.000 0.293 258 R C -1.726 174.643 176.300 0.115 0.000 0.983 258 R CA -0.608 55.576 56.100 0.140 0.000 0.887 258 R CB 1.804 32.219 30.300 0.190 0.000 1.184 258 R HN 0.471 nan 8.270 nan 0.000 0.445 259 V N 3.543 123.502 119.914 0.075 0.000 2.604 259 V HA 0.927 5.048 4.120 0.002 0.000 0.305 259 V C -0.716 175.396 176.094 0.030 0.000 1.043 259 V CA -0.145 62.175 62.300 0.033 0.000 0.888 259 V CB 1.779 33.611 31.823 0.016 0.000 0.995 259 V HN 0.934 nan 8.190 nan 0.000 0.429 260 G N 4.130 112.918 108.800 -0.020 0.000 2.704 260 G HA2 0.674 4.635 3.960 0.002 0.000 0.293 260 G HA3 0.674 4.635 3.960 0.002 0.000 0.293 260 G C -2.027 172.828 174.900 -0.076 0.000 1.421 260 G CA -0.522 44.571 45.100 -0.012 0.000 0.870 260 G HN 0.928 nan 8.290 nan 0.000 0.492 261 V N 0.033 119.946 119.914 -0.001 0.000 2.686 261 V HA 0.973 5.094 4.120 0.002 0.000 0.306 261 V C 0.533 176.677 176.094 0.083 0.000 1.065 261 V CA 0.443 62.742 62.300 -0.002 0.000 0.894 261 V CB 1.376 33.218 31.823 0.031 0.000 1.004 261 V HN 1.600 nan 8.190 nan 0.000 0.424 262 G N 2.293 111.143 108.800 0.082 0.000 2.500 262 G HA2 0.647 4.608 3.960 0.002 0.000 0.299 262 G HA3 0.647 4.608 3.960 0.002 0.000 0.299 262 G C -1.025 173.979 174.900 0.173 0.000 1.242 262 G CA 0.176 45.357 45.100 0.136 0.000 0.859 262 G HN 1.246 nan 8.290 nan 0.000 0.481 263 V N -1.835 118.181 119.914 0.170 0.000 2.834 263 V HA 0.912 5.033 4.120 0.002 0.000 0.313 263 V C 0.044 176.260 176.094 0.204 0.000 1.060 263 V CA -0.714 61.685 62.300 0.164 0.000 0.989 263 V CB 1.630 33.521 31.823 0.113 0.000 1.041 263 V HN 1.176 nan 8.190 nan 0.000 0.459 264 M N 2.320 122.008 119.600 0.145 0.000 2.531 264 M HA 0.525 5.006 4.480 0.002 0.000 0.286 264 M C -1.227 175.110 176.300 0.061 0.000 1.232 264 M CA -0.698 54.663 55.300 0.103 0.000 0.877 264 M CB 2.380 34.956 32.600 -0.040 0.000 1.726 264 M HN 0.742 nan 8.290 nan 0.000 0.463 265 L N 1.255 122.510 121.223 0.053 0.000 2.255 265 L HA 0.242 4.582 4.340 0.002 0.000 0.196 265 L C 0.780 177.666 176.870 0.027 0.000 1.202 265 L CA -0.112 54.758 54.840 0.049 0.000 0.819 265 L CB -0.429 41.663 42.059 0.054 0.000 1.006 265 L HN 0.769 nan 8.230 nan 0.000 0.480 266 N N 0.181 118.898 118.700 0.029 0.000 2.473 266 N HA 0.135 4.876 4.740 0.002 0.000 0.291 266 N C -1.149 174.357 175.510 -0.007 0.000 1.083 266 N CA -0.356 52.707 53.050 0.021 0.000 0.951 266 N CB 2.056 40.572 38.487 0.048 0.000 1.164 266 N HN 0.092 nan 8.380 nan 0.000 0.480 267 D N 0.416 120.808 120.400 -0.013 0.000 2.529 267 D HA 0.198 4.839 4.640 0.002 0.000 0.273 267 D C 1.502 177.843 176.300 0.068 0.000 1.197 267 D CA -0.581 53.405 54.000 -0.023 0.000 1.070 267 D CB 1.239 42.012 40.800 -0.045 0.000 1.134 267 D HN 0.353 nan 8.370 nan 0.000 0.590 268 L N -0.340 120.944 121.223 0.101 0.000 2.187 268 L HA 0.116 4.457 4.340 0.002 0.000 0.213 268 L C 0.560 177.590 176.870 0.266 0.000 1.100 268 L CA 1.082 55.989 54.840 0.112 0.000 0.765 268 L CB -1.536 40.540 42.059 0.029 0.000 0.904 268 L HN 0.354 nan 8.230 nan 0.000 0.437 269 F N 0.000 119.958 119.950 0.014 0.000 2.286 269 F HA 0.000 4.528 4.527 0.001 0.000 0.279 269 F CA 0.000 58.050 58.000 0.084 0.000 1.383 269 F CB 0.000 39.073 39.000 0.122 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574