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 2icr_1_A DATA FIRST_RESID 4 DATA SEQUENCE SAHGLTDDMT MHFRMEGCVD GHKFVIEGNG NGNPFKGKQF INLCVIEGGP DATA SEQUENCE LPFSEDILSA AFXXXNRLFT EYPEGIVDYF KNSCPAGYTW HRSFRFEDGA DATA SEQUENCE VCICSADITV NVRENCIYHE STFYGVNFPA DGPVMKKMTT NWEPSCEKII DATA SEQUENCE PINSQKILKG DVSMYLLLKD GGRYRCQFDT IYKAKTEPKE MPDWHFIQHK DATA SEQUENCE LNREDRSDAK NQKWQLIEHA IASRSALP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.013 0.000 1.055 4 S CA 0.000 58.219 58.200 0.032 0.000 1.107 4 S CB 0.000 63.238 63.200 0.064 0.000 0.593 5 A N 3.666 126.498 122.820 0.021 0.000 2.376 5 A HA 0.574 4.894 4.320 -0.001 0.000 0.298 5 A C 0.684 178.276 177.584 0.013 0.000 1.271 5 A CA 0.383 52.376 52.037 -0.074 0.000 0.926 5 A CB -0.568 18.394 19.000 -0.062 0.000 1.141 5 A HN 1.211 nan 8.150 nan 0.000 0.539 6 H N 1.386 120.487 119.070 0.052 0.000 3.428 6 H HA -0.217 4.338 4.556 -0.001 0.000 0.204 6 H C 1.401 176.754 175.328 0.042 0.000 1.078 6 H CA 1.435 57.505 56.048 0.037 0.000 1.183 6 H CB -1.519 28.261 29.762 0.030 0.000 1.132 6 H HN 2.070 nan 8.280 nan 0.000 0.323 7 G N 0.015 108.895 108.800 0.132 0.000 2.148 7 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.254 7 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.254 7 G C 0.275 175.243 174.900 0.113 0.000 0.981 7 G CA 0.549 45.713 45.100 0.105 0.000 0.670 7 G HN 0.431 nan 8.290 nan 0.000 0.528 8 L N 0.851 122.163 121.223 0.147 0.000 2.343 8 L HA 0.782 5.121 4.340 -0.001 0.000 0.275 8 L C 0.964 177.991 176.870 0.261 0.000 1.056 8 L CA -0.171 54.737 54.840 0.113 0.000 0.804 8 L CB 1.819 43.850 42.059 -0.045 0.000 1.203 8 L HN 0.386 nan 8.230 nan 0.000 0.440 9 T N -3.667 111.028 114.554 0.235 0.000 2.887 9 T HA 0.257 4.606 4.350 -0.001 0.000 0.292 9 T C 0.121 175.055 174.700 0.392 0.000 1.087 9 T CA -0.660 61.637 62.100 0.328 0.000 1.009 9 T CB 1.765 70.743 68.868 0.182 0.000 1.203 9 T HN 0.652 nan 8.240 nan 0.000 0.518 10 D N -0.798 119.836 120.400 0.391 0.000 2.349 10 D HA 0.111 4.750 4.640 -0.001 0.000 0.224 10 D C -0.056 176.389 176.300 0.242 0.000 1.029 10 D CA 0.089 54.323 54.000 0.390 0.000 0.879 10 D CB -0.002 40.992 40.800 0.323 0.000 0.906 10 D HN 0.543 nan 8.370 nan 0.000 0.528 11 D N 0.146 120.659 120.400 0.189 0.000 2.472 11 D HA 0.221 4.860 4.640 -0.001 0.000 0.248 11 D C -0.823 175.559 176.300 0.136 0.000 1.271 11 D CA -0.330 53.760 54.000 0.149 0.000 0.888 11 D CB 0.282 41.145 40.800 0.105 0.000 1.337 11 D HN 0.008 nan 8.370 nan 0.000 0.526 12 M N 0.298 120.001 119.600 0.171 0.000 2.706 12 M HA 0.488 4.967 4.480 -0.001 0.000 0.304 12 M C 0.663 177.045 176.300 0.138 0.000 1.217 12 M CA -0.724 54.665 55.300 0.149 0.000 0.922 12 M CB 2.055 34.756 32.600 0.169 0.000 1.637 12 M HN 0.227 nan 8.290 nan 0.000 0.492 13 T N -0.941 113.666 114.554 0.088 0.000 2.949 13 T HA 0.870 5.219 4.350 -0.001 0.000 0.287 13 T C -0.645 174.055 174.700 0.001 0.000 1.034 13 T CA -0.918 61.208 62.100 0.043 0.000 1.018 13 T CB 1.630 70.500 68.868 0.003 0.000 1.135 13 T HN 0.533 nan 8.240 nan 0.000 0.532 14 M N 0.865 120.412 119.600 -0.087 0.000 2.575 14 M HA 0.449 4.928 4.480 -0.001 0.000 0.284 14 M C -0.985 175.060 176.300 -0.425 0.000 1.253 14 M CA -0.636 54.490 55.300 -0.290 0.000 0.861 14 M CB 2.514 34.900 32.600 -0.356 0.000 1.733 14 M HN 0.876 nan 8.290 nan 0.000 0.462 15 H N 1.332 119.943 119.070 -0.765 0.000 2.689 15 H HA 0.617 5.172 4.556 -0.001 0.000 0.346 15 H C -2.074 172.901 175.328 -0.589 0.000 1.037 15 H CA -0.432 55.267 56.048 -0.581 0.000 1.234 15 H CB 1.037 30.433 29.762 -0.611 0.000 1.572 15 H HN 0.583 nan 8.280 nan 0.000 0.524 16 F N 3.140 122.766 119.950 -0.540 0.000 2.546 16 F HA 0.524 5.051 4.527 -0.001 0.000 0.320 16 F C 0.193 175.867 175.800 -0.210 0.000 1.076 16 F CA -0.820 57.078 58.000 -0.171 0.000 0.928 16 F CB 1.954 40.934 39.000 -0.033 0.000 1.189 16 F HN 0.399 nan 8.300 nan 0.000 0.465 17 R N 3.521 124.197 120.500 0.293 0.000 2.510 17 R HA 0.593 4.932 4.340 -0.001 0.000 0.287 17 R C -1.888 174.573 176.300 0.268 0.000 1.084 17 R CA -0.549 55.691 56.100 0.233 0.000 0.934 17 R CB 1.715 32.147 30.300 0.219 0.000 1.201 17 R HN 0.902 nan 8.270 nan 0.000 0.431 18 M N 3.485 123.236 119.600 0.252 0.000 2.395 18 M HA 0.455 4.934 4.480 -0.001 0.000 0.307 18 M C -1.479 174.869 176.300 0.081 0.000 1.091 18 M CA -0.402 55.010 55.300 0.187 0.000 0.919 18 M CB 2.183 34.959 32.600 0.292 0.000 1.662 18 M HN 0.622 nan 8.290 nan 0.000 0.440 19 E N 2.631 122.798 120.200 -0.054 0.000 2.222 19 E HA 0.764 5.114 4.350 -0.001 0.000 0.267 19 E C -0.689 175.649 176.600 -0.437 0.000 0.884 19 E CA -0.787 55.502 56.400 -0.184 0.000 0.764 19 E CB 2.459 32.111 29.700 -0.079 0.000 1.169 19 E HN 0.917 nan 8.360 nan 0.000 0.413 20 G N 0.414 108.710 108.800 -0.840 0.000 2.645 20 G HA2 0.528 4.487 3.960 -0.001 0.000 0.292 20 G HA3 0.528 4.487 3.960 -0.001 0.000 0.292 20 G C -1.726 172.750 174.900 -0.707 0.000 1.415 20 G CA -0.452 44.064 45.100 -0.973 0.000 0.785 20 G HN 0.592 nan 8.290 nan 0.000 0.483 21 C N 0.029 119.282 119.300 -0.079 0.000 2.871 21 C HA 0.675 5.135 4.460 -0.001 0.000 0.378 21 C C -1.284 173.959 174.990 0.422 0.000 1.052 21 C CA -0.307 58.889 59.018 0.296 0.000 1.250 21 C CB 0.426 28.341 27.740 0.293 0.000 1.689 21 C HN 0.751 nan 8.230 nan 0.000 0.506 22 V N 6.288 126.469 119.914 0.445 0.000 2.483 22 V HA 0.482 4.601 4.120 -0.001 0.000 0.297 22 V C -0.156 176.099 176.094 0.269 0.000 1.027 22 V CA -0.077 62.372 62.300 0.248 0.000 0.855 22 V CB 1.680 33.388 31.823 -0.193 0.000 0.995 22 V HN 0.985 nan 8.190 nan 0.000 0.424 23 D N 4.395 124.929 120.400 0.223 0.000 2.701 23 D HA -0.212 4.428 4.640 -0.001 0.000 0.235 23 D C 1.337 177.759 176.300 0.202 0.000 1.155 23 D CA 1.807 55.922 54.000 0.191 0.000 0.649 23 D CB -0.869 40.050 40.800 0.198 0.000 1.050 23 D HN 1.426 nan 8.370 nan 0.000 0.425 24 G N -0.263 108.660 108.800 0.205 0.000 2.199 24 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.254 24 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.254 24 G C 0.124 175.158 174.900 0.225 0.000 0.982 24 G CA 0.526 45.734 45.100 0.180 0.000 0.632 24 G HN 0.729 nan 8.290 nan 0.000 0.529 25 H N 1.701 120.914 119.070 0.238 0.000 2.782 25 H HA 0.604 5.160 4.556 -0.001 0.000 0.285 25 H C 0.655 176.218 175.328 0.392 0.000 1.093 25 H CA -0.240 55.984 56.048 0.293 0.000 1.410 25 H CB 0.320 30.287 29.762 0.342 0.000 1.439 25 H HN 0.294 nan 8.280 nan 0.000 0.469 26 K N 5.028 125.453 120.400 0.042 0.000 2.185 26 K HA 0.321 4.640 4.320 -0.001 0.000 0.271 26 K C -0.950 175.794 176.600 0.241 0.000 1.013 26 K CA -0.403 55.950 56.287 0.110 0.000 0.943 26 K CB 0.970 33.475 32.500 0.008 0.000 0.998 26 K HN 0.513 nan 8.250 nan 0.000 0.468 27 F N -2.345 117.702 119.950 0.161 0.000 2.713 27 F HA 0.621 5.147 4.527 -0.001 0.000 0.311 27 F C -1.561 174.328 175.800 0.148 0.000 1.141 27 F CA -1.322 56.786 58.000 0.180 0.000 0.939 27 F CB 0.989 40.169 39.000 0.301 0.000 1.325 27 F HN 0.111 nan 8.300 nan 0.000 0.453 28 V N 2.692 122.776 119.914 0.284 0.000 2.686 28 V HA 0.577 4.696 4.120 -0.001 0.000 0.306 28 V C -0.664 175.586 176.094 0.261 0.000 1.065 28 V CA -0.648 61.760 62.300 0.179 0.000 0.894 28 V CB 1.936 33.820 31.823 0.102 0.000 1.004 28 V HN 0.765 nan 8.190 nan 0.000 0.424 29 I N 3.400 124.122 120.570 0.254 0.000 2.545 29 I HA 0.596 4.766 4.170 -0.001 0.000 0.292 29 I C -0.322 175.862 176.117 0.111 0.000 1.040 29 I CA -0.401 61.004 61.300 0.174 0.000 1.068 29 I CB 2.368 40.510 38.000 0.235 0.000 1.251 29 I HN 0.611 nan 8.210 nan 0.000 0.424 30 E N 2.787 122.992 120.200 0.007 0.000 2.369 30 E HA 0.811 5.160 4.350 -0.001 0.000 0.270 30 E C -0.664 175.873 176.600 -0.105 0.000 0.909 30 E CA -0.868 55.528 56.400 -0.008 0.000 0.775 30 E CB 3.069 32.784 29.700 0.026 0.000 1.270 30 E HN 0.795 nan 8.360 nan 0.000 0.445 31 G N 1.040 109.786 108.800 -0.090 0.000 2.488 31 G HA2 0.406 4.365 3.960 -0.001 0.000 0.301 31 G HA3 0.406 4.365 3.960 -0.001 0.000 0.301 31 G C -1.653 173.277 174.900 0.050 0.000 1.339 31 G CA -0.607 44.448 45.100 -0.074 0.000 0.803 31 G HN 0.550 nan 8.290 nan 0.000 0.482 32 N N -1.617 117.151 118.700 0.113 0.000 3.204 32 N HA 0.874 5.613 4.740 -0.001 0.000 0.285 32 N C -0.063 175.568 175.510 0.201 0.000 1.536 32 N CA -0.008 53.111 53.050 0.116 0.000 0.832 32 N CB 1.379 39.890 38.487 0.039 0.000 1.645 32 N HN 1.791 nan 8.380 nan 0.000 0.586 33 G N -1.174 107.704 108.800 0.130 0.000 2.430 33 G HA2 0.427 4.386 3.960 -0.001 0.000 0.300 33 G HA3 0.427 4.386 3.960 -0.001 0.000 0.300 33 G C -2.250 172.703 174.900 0.088 0.000 1.330 33 G CA -0.753 44.435 45.100 0.147 0.000 0.813 33 G HN 1.106 nan 8.290 nan 0.000 0.487 34 N N -0.909 117.853 118.700 0.103 0.000 2.484 34 N HA 0.749 5.488 4.740 -0.001 0.000 0.269 34 N C -0.372 175.221 175.510 0.137 0.000 1.237 34 N CA -0.136 52.975 53.050 0.101 0.000 0.838 34 N CB 2.093 40.612 38.487 0.053 0.000 1.593 34 N HN 1.725 nan 8.380 nan 0.000 0.485 35 G N -0.090 108.824 108.800 0.190 0.000 2.451 35 G HA2 0.244 4.203 3.960 -0.001 0.000 0.292 35 G HA3 0.244 4.203 3.960 -0.001 0.000 0.292 35 G C -2.079 173.083 174.900 0.437 0.000 1.427 35 G CA -0.661 44.584 45.100 0.242 0.000 0.792 35 G HN 0.637 nan 8.290 nan 0.000 0.498 36 N N 0.600 119.572 118.700 0.454 0.000 2.626 36 N HA 0.471 5.210 4.740 -0.001 0.000 0.242 36 N C -1.801 173.906 175.510 0.328 0.000 1.005 36 N CA -2.284 50.977 53.050 0.352 0.000 0.905 36 N CB 2.510 41.159 38.487 0.270 0.000 1.128 36 N HN 0.001 nan 8.380 nan 0.000 0.512 37 P HA -0.018 nan 4.420 nan 0.000 0.218 37 P C 0.837 177.975 177.300 -0.269 0.000 1.149 37 P CA 1.126 63.976 63.100 -0.417 0.000 0.817 37 P CB 0.024 31.201 31.700 -0.871 0.000 0.785 38 F N -0.174 119.828 119.950 0.086 0.000 2.407 38 F HA -0.025 4.501 4.527 -0.002 0.000 0.299 38 F C 1.884 177.756 175.800 0.120 0.000 1.097 38 F CA 1.059 59.115 58.000 0.093 0.000 1.422 38 F CB -0.534 38.512 39.000 0.077 0.000 1.067 38 F HN -0.139 nan 8.300 nan 0.000 0.539 39 K N -0.258 120.309 120.400 0.279 0.000 2.358 39 K HA 0.248 4.567 4.320 -0.001 0.000 0.200 39 K C 1.118 177.873 176.600 0.258 0.000 1.030 39 K CA 0.446 56.878 56.287 0.240 0.000 1.097 39 K CB 0.592 33.207 32.500 0.192 0.000 0.862 39 K HN 0.197 nan 8.250 nan 0.000 0.534 40 G N 2.727 111.680 108.800 0.254 0.000 2.273 40 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.280 40 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.280 40 G C -0.283 174.807 174.900 0.316 0.000 1.047 40 G CA 0.676 45.953 45.100 0.296 0.000 0.869 40 G HN 0.203 nan 8.290 nan 0.000 0.502 41 K N 0.175 120.717 120.400 0.237 0.000 2.397 41 K HA 0.682 5.001 4.320 -0.001 0.000 0.253 41 K C -0.062 176.491 176.600 -0.078 0.000 0.932 41 K CA -0.677 55.610 56.287 -0.001 0.000 0.795 41 K CB 1.080 33.508 32.500 -0.119 0.000 1.159 41 K HN 0.595 nan 8.250 nan 0.000 0.424 42 Q N 2.293 121.885 119.800 -0.346 0.000 2.416 42 Q HA 0.547 4.886 4.340 -0.001 0.000 0.281 42 Q C -1.325 174.357 176.000 -0.530 0.000 1.067 42 Q CA -0.922 54.600 55.803 -0.468 0.000 0.809 42 Q CB 1.559 29.724 28.738 -0.956 0.000 1.418 42 Q HN 0.326 nan 8.270 nan 0.000 0.411 43 F N 1.397 121.238 119.950 -0.181 0.000 2.449 43 F HA 0.577 5.103 4.527 -0.001 0.000 0.342 43 F C -0.556 175.177 175.800 -0.112 0.000 1.127 43 F CA -0.722 57.211 58.000 -0.112 0.000 0.975 43 F CB 1.533 40.488 39.000 -0.074 0.000 1.146 43 F HN 0.410 nan 8.300 nan 0.000 0.444 44 I N 4.123 124.667 120.570 -0.044 0.000 2.436 44 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 44 I C -0.854 175.118 176.117 -0.241 0.000 1.010 44 I CA -0.727 60.469 61.300 -0.173 0.000 1.098 44 I CB 1.503 39.252 38.000 -0.417 0.000 1.266 44 I HN 0.458 nan 8.210 nan 0.000 0.434 45 N N 8.302 126.870 118.700 -0.220 0.000 2.476 45 N HA 0.549 5.289 4.740 -0.001 0.000 0.257 45 N C -0.999 174.261 175.510 -0.416 0.000 0.970 45 N CA -0.382 52.511 53.050 -0.262 0.000 0.938 45 N CB 2.124 40.536 38.487 -0.125 0.000 1.144 45 N HN 0.410 nan 8.380 nan 0.000 0.500 46 L N 0.624 121.435 121.223 -0.687 0.000 2.330 46 L HA 0.659 4.998 4.340 -0.001 0.000 0.271 46 L C -0.213 176.201 176.870 -0.761 0.000 1.013 46 L CA -0.933 53.385 54.840 -0.869 0.000 0.816 46 L CB 2.215 43.377 42.059 -1.495 0.000 1.287 46 L HN 0.432 nan 8.230 nan 0.000 0.435 47 C N 1.752 120.728 119.300 -0.540 0.000 2.686 47 C HA 0.585 5.044 4.460 -0.001 0.000 0.318 47 C C -0.348 174.516 174.990 -0.211 0.000 1.160 47 C CA -0.481 58.338 59.018 -0.332 0.000 1.396 47 C CB 1.559 29.194 27.740 -0.174 0.000 1.924 47 C HN 0.528 nan 8.230 nan 0.000 0.471 48 V N 7.940 127.792 119.914 -0.103 0.000 2.405 48 V HA 0.157 4.276 4.120 -0.001 0.000 0.264 48 V C 1.130 177.252 176.094 0.046 0.000 1.048 48 V CA 0.456 62.775 62.300 0.031 0.000 0.966 48 V CB 0.648 32.527 31.823 0.094 0.000 1.015 48 V HN 0.819 nan 8.190 nan 0.000 0.477 49 I N 1.009 121.621 120.570 0.070 0.000 3.645 49 I HA 0.433 4.602 4.170 -0.001 0.000 0.300 49 I C 0.508 176.675 176.117 0.083 0.000 1.260 49 I CA 0.421 61.759 61.300 0.062 0.000 1.365 49 I CB 0.338 38.371 38.000 0.054 0.000 1.077 49 I HN 0.494 nan 8.210 nan 0.000 0.439 50 E N 0.908 121.182 120.200 0.122 0.000 2.308 50 E HA 0.496 4.846 4.350 -0.001 0.000 0.275 50 E C -0.005 176.711 176.600 0.194 0.000 0.890 50 E CA -0.279 56.196 56.400 0.125 0.000 0.754 50 E CB 2.040 31.800 29.700 0.101 0.000 1.207 50 E HN 0.256 nan 8.360 nan 0.000 0.426 51 G N 1.941 110.840 108.800 0.165 0.000 2.157 51 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.248 51 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.248 51 G C 0.409 175.504 174.900 0.326 0.000 0.979 51 G CA -0.170 45.083 45.100 0.254 0.000 0.650 51 G HN 0.731 nan 8.290 nan 0.000 0.529 52 G N 0.264 109.166 108.800 0.170 0.000 2.451 52 G HA2 0.715 4.674 3.960 -0.001 0.000 0.303 52 G HA3 0.715 4.674 3.960 -0.001 0.000 0.303 52 G C -1.292 173.642 174.900 0.057 0.000 1.166 52 G CA -0.467 44.682 45.100 0.083 0.000 0.884 52 G HN 0.333 nan 8.290 nan 0.000 0.514 53 P HA 0.265 nan 4.420 nan 0.000 0.279 53 P C -0.133 177.049 177.300 -0.197 0.000 1.239 53 P CA -0.417 62.634 63.100 -0.083 0.000 0.789 53 P CB 1.278 32.922 31.700 -0.093 0.000 0.933 54 L N 4.816 125.826 121.223 -0.355 0.000 2.453 54 L HA 0.099 4.438 4.340 -0.001 0.000 0.272 54 L C -0.834 175.618 176.870 -0.698 0.000 1.182 54 L CA -1.286 53.114 54.840 -0.733 0.000 0.858 54 L CB 0.173 41.516 42.059 -1.194 0.000 1.120 54 L HN 0.331 nan 8.230 nan 0.000 0.474 55 P HA -0.035 nan 4.420 nan 0.000 0.240 55 P C -0.241 176.874 177.300 -0.308 0.000 1.190 55 P CA 0.589 63.450 63.100 -0.397 0.000 0.781 55 P CB 0.075 31.600 31.700 -0.293 0.000 0.931 56 F N -1.421 118.311 119.950 -0.363 0.000 2.523 56 F HA 0.691 5.217 4.527 -0.001 0.000 0.329 56 F C 0.512 176.056 175.800 -0.426 0.000 1.061 56 F CA -1.987 55.770 58.000 -0.406 0.000 0.967 56 F CB 0.294 39.016 39.000 -0.463 0.000 1.218 56 F HN -0.359 nan 8.300 nan 0.000 0.480 57 S N 1.460 117.006 115.700 -0.257 0.000 2.546 57 S HA -0.005 4.465 4.470 -0.001 0.000 0.290 57 S C 1.244 175.663 174.600 -0.303 0.000 1.290 57 S CA -0.165 57.840 58.200 -0.324 0.000 1.069 57 S CB 0.180 63.199 63.200 -0.301 0.000 0.846 57 S HN 0.825 nan 8.310 nan 0.000 0.495 58 E N 3.490 123.381 120.200 -0.515 0.000 2.409 58 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 58 E C 0.497 176.878 176.600 -0.364 0.000 1.024 58 E CA 0.682 56.721 56.400 -0.602 0.000 0.861 58 E CB -0.283 28.613 29.700 -1.339 0.000 0.788 58 E HN 0.705 nan 8.360 nan 0.000 0.521 59 D N 1.874 122.108 120.400 -0.278 0.000 2.263 59 D HA -0.113 4.526 4.640 -0.001 0.000 0.208 59 D C 2.174 178.628 176.300 0.258 0.000 0.971 59 D CA 1.085 55.046 54.000 -0.064 0.000 0.867 59 D CB -0.197 40.453 40.800 -0.250 0.000 0.929 59 D HN 0.528 nan 8.370 nan 0.000 0.492 60 I N -1.958 118.704 120.570 0.154 0.000 2.614 60 I HA -0.148 4.021 4.170 -0.001 0.000 0.258 60 I C 1.773 178.034 176.117 0.240 0.000 1.189 60 I CA 0.959 62.500 61.300 0.401 0.000 1.462 60 I CB -0.334 37.797 38.000 0.218 0.000 1.092 60 I HN -0.105 nan 8.210 nan 0.000 0.442 61 L N 0.480 121.708 121.223 0.008 0.000 2.509 61 L HA 0.095 4.434 4.340 -0.001 0.000 0.222 61 L C 2.495 179.555 176.870 0.316 0.000 1.123 61 L CA 0.135 54.901 54.840 -0.124 0.000 0.856 61 L CB -0.399 41.678 42.059 0.029 0.000 0.985 61 L HN 0.149 nan 8.230 nan 0.000 0.456 62 S N 1.245 117.223 115.700 0.463 0.000 2.387 62 S HA -0.217 4.252 4.470 -0.001 0.000 0.230 62 S C 2.019 176.859 174.600 0.400 0.000 1.035 62 S CA 1.512 60.020 58.200 0.513 0.000 1.014 62 S CB -0.261 63.241 63.200 0.503 0.000 0.836 62 S HN 0.522 nan 8.310 nan 0.000 0.466 63 A N 0.436 123.421 122.820 0.275 0.000 2.252 63 A HA 0.541 4.860 4.320 -0.001 0.000 0.207 63 A C 1.863 179.555 177.584 0.181 0.000 1.194 63 A CA 0.775 52.898 52.037 0.143 0.000 0.809 63 A CB -0.510 18.518 19.000 0.046 0.000 0.814 63 A HN 0.461 nan 8.150 nan 0.000 0.482 64 A N -1.000 121.975 122.820 0.258 0.000 2.178 64 A HA 0.492 4.811 4.320 -0.001 0.000 0.211 64 A C 0.562 178.222 177.584 0.126 0.000 1.157 64 A CA 0.034 52.265 52.037 0.324 0.000 0.780 64 A CB -0.189 18.866 19.000 0.091 0.000 0.828 64 A HN 0.383 nan 8.150 nan 0.000 0.476 70 R N 1.841 122.382 120.500 0.068 0.000 2.357 70 R HA 0.140 4.479 4.340 -0.001 0.000 0.202 70 R C 1.341 177.444 176.300 -0.328 0.000 1.047 70 R CA 0.072 55.872 56.100 -0.501 0.000 1.034 70 R CB 0.002 29.220 30.300 -1.803 0.000 0.875 70 R HN 0.571 nan 8.270 nan 0.000 0.473 71 L N -0.450 120.733 121.223 -0.066 0.000 2.141 71 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 71 L C 0.573 177.231 176.870 -0.353 0.000 1.094 71 L CA 1.031 55.753 54.840 -0.196 0.000 0.763 71 L CB -0.218 41.676 42.059 -0.274 0.000 0.908 71 L HN 0.027 nan 8.230 nan 0.000 0.437 72 F N 0.336 120.301 119.950 0.025 0.000 2.626 72 F HA 0.157 4.683 4.527 -0.001 0.000 0.353 72 F C 0.142 175.955 175.800 0.022 0.000 1.230 72 F CA 0.003 58.022 58.000 0.032 0.000 1.298 72 F CB -0.091 38.948 39.000 0.065 0.000 1.670 72 F HN -0.188 nan 8.300 nan 0.000 0.633 73 T N 0.091 114.714 114.554 0.116 0.000 2.991 73 T HA 0.124 4.473 4.350 -0.001 0.000 0.303 73 T C -0.743 174.033 174.700 0.126 0.000 1.015 73 T CA -0.851 61.298 62.100 0.082 0.000 1.007 73 T CB 1.768 70.676 68.868 0.067 0.000 1.034 73 T HN 0.321 nan 8.240 nan 0.000 0.446 74 E N 2.810 123.050 120.200 0.066 0.000 2.129 74 E HA 0.262 4.611 4.350 -0.001 0.000 0.283 74 E C -1.162 175.447 176.600 0.014 0.000 1.080 74 E CA -0.378 56.084 56.400 0.104 0.000 0.867 74 E CB 0.444 30.209 29.700 0.109 0.000 1.056 74 E HN 0.511 nan 8.360 nan 0.000 0.404 75 Y N 5.029 125.350 120.300 0.034 0.000 2.361 75 Y HA 0.325 4.875 4.550 -0.001 0.000 0.332 75 Y C -1.671 174.228 175.900 -0.002 0.000 1.101 75 Y CA -2.030 56.065 58.100 -0.007 0.000 1.137 75 Y CB 1.169 39.615 38.460 -0.024 0.000 1.207 75 Y HN 0.531 nan 8.280 nan 0.000 0.463 76 P HA 0.177 nan 4.420 nan 0.000 0.279 76 P C -0.230 177.110 177.300 0.067 0.000 1.252 76 P CA -0.329 62.803 63.100 0.053 0.000 0.811 76 P CB 1.353 33.049 31.700 -0.006 0.000 1.035 77 E N 1.067 121.292 120.200 0.042 0.000 2.209 77 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 77 E C 1.904 178.505 176.600 0.001 0.000 0.993 77 E CA 1.374 57.789 56.400 0.025 0.000 0.819 77 E CB -0.502 29.206 29.700 0.014 0.000 0.745 77 E HN 0.712 nan 8.360 nan 0.000 0.477 78 G N 0.233 109.025 108.800 -0.012 0.000 2.848 78 G HA2 0.027 3.987 3.960 -0.001 0.000 0.208 78 G HA3 0.027 3.987 3.960 -0.001 0.000 0.208 78 G C 0.522 175.384 174.900 -0.063 0.000 1.152 78 G CA 0.024 45.101 45.100 -0.038 0.000 0.789 78 G HN 0.043 nan 8.290 nan 0.000 0.531 79 I N 0.817 121.359 120.570 -0.047 0.000 2.466 79 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 79 I C -0.304 175.767 176.117 -0.077 0.000 1.026 79 I CA -1.071 60.175 61.300 -0.090 0.000 1.078 79 I CB 2.689 40.605 38.000 -0.141 0.000 1.249 79 I HN -0.327 nan 8.210 nan 0.000 0.429 80 V N 4.495 124.331 119.914 -0.130 0.000 2.599 80 V HA -0.074 4.045 4.120 -0.001 0.000 0.300 80 V C 0.338 176.210 176.094 -0.370 0.000 1.034 80 V CA 0.412 62.611 62.300 -0.169 0.000 1.115 80 V CB 0.556 32.312 31.823 -0.110 0.000 0.934 80 V HN 0.673 nan 8.190 nan 0.000 0.485 81 D N 3.713 123.819 120.400 -0.489 0.000 2.500 81 D HA 0.072 4.711 4.640 -0.001 0.000 0.219 81 D C 0.596 176.584 176.300 -0.521 0.000 1.137 81 D CA -0.350 53.112 54.000 -0.896 0.000 0.946 81 D CB 0.302 40.673 40.800 -0.715 0.000 1.022 81 D HN 0.583 nan 8.370 nan 0.000 0.518 82 Y N 3.406 123.305 120.300 -0.669 0.000 2.256 82 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 82 Y C 1.109 176.603 175.900 -0.676 0.000 1.155 82 Y CA 1.705 59.410 58.100 -0.658 0.000 1.203 82 Y CB -0.081 37.890 38.460 -0.815 0.000 0.980 82 Y HN 0.324 nan 8.280 nan 0.000 0.530 83 F N 0.089 119.885 119.950 -0.257 0.000 2.128 83 F HA -0.088 4.438 4.527 -0.001 0.000 0.295 83 F C 2.280 177.887 175.800 -0.321 0.000 1.100 83 F CA 1.414 59.214 58.000 -0.334 0.000 1.260 83 F CB -0.467 38.326 39.000 -0.345 0.000 1.009 83 F HN -0.216 nan 8.300 nan 0.000 0.476 84 K N 0.122 120.425 120.400 -0.162 0.000 2.148 84 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 84 K C 1.513 177.764 176.600 -0.582 0.000 1.050 84 K CA 1.037 57.163 56.287 -0.269 0.000 0.942 84 K CB -0.308 32.077 32.500 -0.192 0.000 0.724 84 K HN 0.154 nan 8.250 nan 0.000 0.446 85 N N 0.540 118.905 118.700 -0.559 0.000 2.381 85 N HA -0.099 4.640 4.740 -0.001 0.000 0.182 85 N C 1.472 176.700 175.510 -0.471 0.000 1.025 85 N CA 0.846 53.523 53.050 -0.622 0.000 0.888 85 N CB -0.036 38.225 38.487 -0.378 0.000 0.965 85 N HN -0.029 nan 8.380 nan 0.000 0.438 86 S N -0.429 115.037 115.700 -0.390 0.000 2.593 86 S HA 0.129 4.598 4.470 -0.001 0.000 0.217 86 S C 0.532 175.070 174.600 -0.103 0.000 0.966 86 S CA -0.367 57.690 58.200 -0.239 0.000 0.914 86 S CB -0.151 62.916 63.200 -0.222 0.000 0.776 86 S HN 0.244 nan 8.310 nan 0.000 0.523 87 C N 2.862 122.081 119.300 -0.135 0.000 2.443 87 C HA 0.387 4.846 4.460 -0.001 0.000 0.369 87 C C -0.746 174.293 174.990 0.081 0.000 1.241 87 C CA -1.386 57.628 59.018 -0.007 0.000 2.413 87 C CB 1.082 28.817 27.740 -0.008 0.000 2.451 87 C HN 0.386 nan 8.230 nan 0.000 0.595 88 P HA 0.013 nan 4.420 nan 0.000 0.241 88 P C 1.034 178.374 177.300 0.067 0.000 1.191 88 P CA 1.034 64.182 63.100 0.079 0.000 0.771 88 P CB 0.036 31.783 31.700 0.079 0.000 0.929 89 A N 0.511 123.362 122.820 0.053 0.000 1.892 89 A HA 0.208 4.527 4.320 -0.001 0.000 0.218 89 A C 1.402 179.027 177.584 0.069 0.000 1.188 89 A CA 1.946 54.011 52.037 0.047 0.000 0.631 89 A CB -1.468 17.551 19.000 0.032 0.000 0.822 89 A HN 0.437 nan 8.150 nan 0.000 0.447 90 G N -2.636 106.221 108.800 0.094 0.000 2.447 90 G HA2 0.225 4.184 3.960 -0.001 0.000 0.220 90 G HA3 0.225 4.184 3.960 -0.001 0.000 0.220 90 G C -0.367 174.687 174.900 0.257 0.000 1.261 90 G CA 0.084 45.289 45.100 0.176 0.000 1.000 90 G HN 1.961 nan 8.290 nan 0.000 0.515 91 Y N -1.777 118.604 120.300 0.135 0.000 2.689 91 Y HA 0.870 5.419 4.550 -0.001 0.000 0.333 91 Y C 0.082 176.093 175.900 0.186 0.000 1.190 91 Y CA -0.104 58.107 58.100 0.186 0.000 1.063 91 Y CB 1.395 40.043 38.460 0.313 0.000 1.294 91 Y HN 1.574 nan 8.280 nan 0.000 0.466 92 T N -0.705 113.907 114.554 0.096 0.000 2.906 92 T HA 0.747 5.096 4.350 -0.001 0.000 0.295 92 T C -1.412 173.338 174.700 0.085 0.000 1.075 92 T CA -0.599 61.403 62.100 -0.163 0.000 1.005 92 T CB 2.132 70.910 68.868 -0.151 0.000 1.136 92 T HN 1.318 nan 8.240 nan 0.000 0.498 93 W N 0.387 121.491 121.300 -0.327 0.000 3.137 93 W HA 0.588 5.247 4.660 -0.002 0.000 0.324 93 W C -1.884 174.238 176.519 -0.662 0.000 1.253 93 W CA -0.898 56.290 57.345 -0.261 0.000 1.183 93 W CB 0.834 30.327 29.460 0.055 0.000 1.424 93 W HN 0.752 nan 8.180 nan 0.000 0.566 94 H N 2.006 121.209 119.070 0.222 0.000 2.782 94 H HA 0.508 5.063 4.556 -0.001 0.000 0.347 94 H C -1.028 174.371 175.328 0.119 0.000 1.038 94 H CA -0.689 55.403 56.048 0.074 0.000 1.255 94 H CB 3.276 33.031 29.762 -0.012 0.000 1.623 94 H HN 0.441 nan 8.280 nan 0.000 0.525 95 R N 1.487 122.119 120.500 0.219 0.000 2.771 95 R HA 0.487 4.826 4.340 -0.001 0.000 0.274 95 R C -1.004 175.228 176.300 -0.112 0.000 0.987 95 R CA -0.626 55.451 56.100 -0.038 0.000 0.908 95 R CB 1.764 31.958 30.300 -0.177 0.000 1.213 95 R HN 0.726 nan 8.270 nan 0.000 0.468 96 S N 2.100 117.662 115.700 -0.229 0.000 2.503 96 S HA 0.606 5.075 4.470 -0.001 0.000 0.301 96 S C -0.941 173.476 174.600 -0.307 0.000 1.087 96 S CA -0.715 57.414 58.200 -0.120 0.000 1.042 96 S CB 1.105 64.273 63.200 -0.054 0.000 1.043 96 S HN 0.363 nan 8.310 nan 0.000 0.489 97 F N 1.271 121.127 119.950 -0.156 0.000 2.382 97 F HA 0.489 5.015 4.527 -0.001 0.000 0.361 97 F C 0.749 176.429 175.800 -0.200 0.000 1.109 97 F CA -0.744 57.137 58.000 -0.199 0.000 1.031 97 F CB 1.401 40.315 39.000 -0.143 0.000 1.234 97 F HN 0.415 nan 8.300 nan 0.000 0.445 98 R N 3.631 124.069 120.500 -0.104 0.000 2.275 98 R HA 0.453 4.792 4.340 -0.001 0.000 0.326 98 R C -1.193 175.014 176.300 -0.155 0.000 0.973 98 R CA -0.598 55.460 56.100 -0.070 0.000 0.854 98 R CB 1.019 31.292 30.300 -0.044 0.000 1.156 98 R HN 0.397 nan 8.270 nan 0.000 0.487 99 F N 1.204 121.167 119.950 0.021 0.000 2.371 99 F HA 0.075 4.601 4.527 -0.001 0.000 0.329 99 F C 1.930 177.693 175.800 -0.061 0.000 1.107 99 F CA -0.516 57.436 58.000 -0.080 0.000 1.137 99 F CB 1.054 40.031 39.000 -0.039 0.000 1.214 99 F HN 0.545 nan 8.300 nan 0.000 0.536 100 E N -0.263 119.979 120.200 0.070 0.000 2.331 100 E HA -0.220 4.130 4.350 -0.001 0.000 0.199 100 E C 0.294 177.001 176.600 0.178 0.000 1.008 100 E CA 1.496 57.956 56.400 0.100 0.000 0.843 100 E CB -0.459 29.294 29.700 0.088 0.000 0.761 100 E HN 0.671 nan 8.360 nan 0.000 0.507 101 D N -0.574 119.997 120.400 0.286 0.000 2.427 101 D HA 0.164 4.803 4.640 -0.001 0.000 0.224 101 D C 1.216 177.604 176.300 0.148 0.000 1.157 101 D CA 0.196 54.333 54.000 0.228 0.000 0.828 101 D CB 0.479 41.444 40.800 0.275 0.000 0.974 101 D HN 0.307 nan 8.370 nan 0.000 0.498 102 G N -0.428 108.448 108.800 0.127 0.000 2.217 102 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 102 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 102 G C 0.592 175.502 174.900 0.016 0.000 0.990 102 G CA 0.021 45.160 45.100 0.064 0.000 0.627 102 G HN 0.838 nan 8.290 nan 0.000 0.522 103 A N -0.318 122.497 122.820 -0.009 0.000 2.445 103 A HA 0.670 4.990 4.320 -0.001 0.000 0.242 103 A C 0.248 177.806 177.584 -0.044 0.000 1.075 103 A CA 0.782 52.651 52.037 -0.280 0.000 0.777 103 A CB 1.008 19.444 19.000 -0.940 0.000 1.013 103 A HN 1.267 nan 8.150 nan 0.000 0.493 104 V N 1.103 120.946 119.914 -0.118 0.000 2.760 104 V HA 0.459 4.578 4.120 -0.001 0.000 0.309 104 V C -0.368 175.748 176.094 0.036 0.000 1.077 104 V CA -0.538 61.785 62.300 0.038 0.000 0.910 104 V CB 1.519 33.347 31.823 0.008 0.000 1.008 104 V HN 1.112 nan 8.190 nan 0.000 0.424 105 C N 5.093 124.476 119.300 0.137 0.000 2.779 105 C HA 0.829 5.288 4.460 -0.001 0.000 0.314 105 C C -0.381 174.642 174.990 0.055 0.000 1.231 105 C CA -0.769 58.231 59.018 -0.029 0.000 1.652 105 C CB 1.444 29.011 27.740 -0.289 0.000 2.198 105 C HN 0.911 nan 8.230 nan 0.000 0.483 106 I N -0.184 120.308 120.570 -0.131 0.000 2.769 106 I HA 0.853 5.022 4.170 -0.001 0.000 0.298 106 I C -0.920 175.148 176.117 -0.083 0.000 1.128 106 I CA -0.227 61.103 61.300 0.050 0.000 1.031 106 I CB 1.598 39.634 38.000 0.060 0.000 1.235 106 I HN 0.726 nan 8.210 nan 0.000 0.423 107 C N 3.511 122.888 119.300 0.129 0.000 3.086 107 C HA 0.879 5.338 4.460 -0.001 0.000 0.311 107 C C -0.737 174.192 174.990 -0.101 0.000 1.260 107 C CA 0.179 59.224 59.018 0.047 0.000 1.426 107 C CB 1.922 29.850 27.740 0.313 0.000 1.826 107 C HN 0.994 nan 8.230 nan 0.000 0.474 108 S N 1.586 117.060 115.700 -0.375 0.000 2.546 108 S HA 0.962 5.431 4.470 -0.001 0.000 0.274 108 S C -0.863 173.128 174.600 -1.015 0.000 1.121 108 S CA -0.098 57.675 58.200 -0.712 0.000 0.887 108 S CB 1.759 64.830 63.200 -0.215 0.000 1.094 108 S HN 1.502 nan 8.310 nan 0.000 0.474 109 A N 1.322 123.244 122.820 -1.496 0.000 2.594 109 A HA 0.822 5.142 4.320 -0.001 0.000 0.291 109 A C -2.069 174.979 177.584 -0.893 0.000 1.105 109 A CA -0.584 50.779 52.037 -1.124 0.000 0.694 109 A CB 1.681 20.009 19.000 -1.120 0.000 1.291 109 A HN 0.673 nan 8.150 nan 0.000 0.410 110 D N 0.866 120.907 120.400 -0.598 0.000 2.696 110 D HA 0.566 5.205 4.640 -0.001 0.000 0.251 110 D C -1.633 174.479 176.300 -0.314 0.000 1.188 110 D CA -0.098 53.669 54.000 -0.389 0.000 0.876 110 D CB 1.233 41.897 40.800 -0.227 0.000 1.334 110 D HN 0.240 nan 8.370 nan 0.000 0.540 111 I N 2.364 122.774 120.570 -0.266 0.000 2.404 111 I HA 0.366 4.535 4.170 -0.001 0.000 0.293 111 I C 0.208 176.347 176.117 0.037 0.000 0.992 111 I CA -0.099 61.161 61.300 -0.066 0.000 1.149 111 I CB 2.147 40.133 38.000 -0.024 0.000 1.315 111 I HN 0.217 nan 8.210 nan 0.000 0.446 112 T N 4.741 119.362 114.554 0.112 0.000 2.912 112 T HA 0.580 4.929 4.350 -0.001 0.000 0.299 112 T C -0.774 174.024 174.700 0.164 0.000 1.052 112 T CA -0.581 61.589 62.100 0.117 0.000 0.996 112 T CB 1.927 70.844 68.868 0.082 0.000 1.070 112 T HN 0.128 nan 8.240 nan 0.000 0.465 113 V N 2.856 122.850 119.914 0.133 0.000 2.394 113 V HA 0.410 4.529 4.120 -0.001 0.000 0.282 113 V C 0.248 176.424 176.094 0.137 0.000 1.031 113 V CA -0.883 61.500 62.300 0.139 0.000 0.881 113 V CB 1.293 33.176 31.823 0.100 0.000 0.982 113 V HN 0.906 nan 8.190 nan 0.000 0.451 114 N N 3.523 122.335 118.700 0.187 0.000 2.558 114 N HA 0.256 4.995 4.740 -0.001 0.000 0.233 114 N C 0.847 176.429 175.510 0.121 0.000 1.038 114 N CA -0.373 52.770 53.050 0.155 0.000 0.934 114 N CB 1.270 39.905 38.487 0.246 0.000 1.175 114 N HN 0.448 nan 8.380 nan 0.000 0.512 115 V N 3.678 123.644 119.914 0.085 0.000 2.287 115 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 115 V C 2.520 178.655 176.094 0.068 0.000 1.053 115 V CA 1.717 64.062 62.300 0.075 0.000 1.027 115 V CB -0.640 31.220 31.823 0.061 0.000 0.646 115 V HN 0.723 nan 8.190 nan 0.000 0.447 116 R N 0.327 120.862 120.500 0.058 0.000 2.105 116 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 116 R C 1.994 178.330 176.300 0.061 0.000 1.135 116 R CA 1.966 58.096 56.100 0.050 0.000 0.967 116 R CB -0.166 30.157 30.300 0.038 0.000 0.861 116 R HN 0.629 nan 8.270 nan 0.000 0.442 117 E N -0.090 120.160 120.200 0.083 0.000 2.478 117 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 117 E C -0.085 176.564 176.600 0.081 0.000 1.045 117 E CA 0.035 56.490 56.400 0.090 0.000 0.868 117 E CB 0.079 29.865 29.700 0.143 0.000 0.885 117 E HN 0.323 nan 8.360 nan 0.000 0.505 118 N N 0.426 119.176 118.700 0.083 0.000 2.735 118 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 118 N C -1.701 173.853 175.510 0.074 0.000 1.083 118 N CA 0.547 53.644 53.050 0.079 0.000 0.703 118 N CB -1.583 36.947 38.487 0.071 0.000 1.005 118 N HN 0.236 nan 8.380 nan 0.000 0.550 119 C N 0.656 120.005 119.300 0.082 0.000 2.547 119 C HA 0.703 5.162 4.460 -0.001 0.000 0.313 119 C C 0.047 175.067 174.990 0.049 0.000 1.191 119 C CA -1.115 57.916 59.018 0.022 0.000 1.474 119 C CB 0.518 28.229 27.740 -0.048 0.000 2.081 119 C HN 0.327 nan 8.230 nan 0.000 0.476 120 I N 5.757 126.322 120.570 -0.010 0.000 2.315 120 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 120 I C -0.876 175.196 176.117 -0.074 0.000 1.006 120 I CA -0.199 61.136 61.300 0.059 0.000 1.265 120 I CB 0.610 38.692 38.000 0.137 0.000 1.387 120 I HN 0.575 nan 8.210 nan 0.000 0.475 121 Y N 5.264 125.597 120.300 0.056 0.000 2.341 121 Y HA 0.303 4.853 4.550 -0.001 0.000 0.340 121 Y C 0.302 176.262 175.900 0.100 0.000 0.997 121 Y CA -0.147 57.994 58.100 0.068 0.000 1.149 121 Y CB 0.573 39.069 38.460 0.061 0.000 1.171 121 Y HN 0.460 nan 8.280 nan 0.000 0.494 122 H N 4.497 123.607 119.070 0.067 0.000 2.589 122 H HA 0.360 4.915 4.556 -0.001 0.000 0.335 122 H C -1.180 174.255 175.328 0.177 0.000 1.019 122 H CA -0.629 55.493 56.048 0.124 0.000 1.213 122 H CB 1.109 30.968 29.762 0.161 0.000 1.472 122 H HN 0.703 nan 8.280 nan 0.000 0.508 123 E N 3.091 123.287 120.200 -0.007 0.000 2.210 123 E HA 0.300 4.649 4.350 -0.001 0.000 0.266 123 E C -0.729 175.790 176.600 -0.134 0.000 0.883 123 E CA -0.666 55.755 56.400 0.035 0.000 0.761 123 E CB 2.452 32.167 29.700 0.025 0.000 1.156 123 E HN 0.718 nan 8.360 nan 0.000 0.412 124 S N 0.672 116.353 115.700 -0.032 0.000 2.618 124 S HA 0.754 5.223 4.470 -0.001 0.000 0.277 124 S C -0.463 174.076 174.600 -0.102 0.000 1.138 124 S CA -0.750 57.363 58.200 -0.145 0.000 0.844 124 S CB 1.877 65.020 63.200 -0.095 0.000 1.127 124 S HN 0.382 nan 8.310 nan 0.000 0.474 125 T N -0.760 113.697 114.554 -0.162 0.000 2.861 125 T HA 0.746 5.095 4.350 -0.001 0.000 0.287 125 T C -1.238 173.282 174.700 -0.301 0.000 1.003 125 T CA -0.595 61.367 62.100 -0.231 0.000 0.977 125 T CB 1.119 69.924 68.868 -0.105 0.000 0.996 125 T HN 0.758 nan 8.240 nan 0.000 0.448 126 F N 2.697 122.226 119.950 -0.702 0.000 2.557 126 F HA 0.670 5.197 4.527 -0.001 0.000 0.316 126 F C -2.020 173.355 175.800 -0.708 0.000 1.141 126 F CA -1.001 56.724 58.000 -0.457 0.000 0.922 126 F CB 1.524 40.464 39.000 -0.100 0.000 1.194 126 F HN 0.699 nan 8.300 nan 0.000 0.443 127 Y N 3.453 123.605 120.300 -0.246 0.000 2.442 127 Y HA 0.749 5.298 4.550 -0.001 0.000 0.344 127 Y C 0.231 176.026 175.900 -0.175 0.000 0.976 127 Y CA -1.226 56.824 58.100 -0.082 0.000 1.040 127 Y CB 2.456 40.874 38.460 -0.069 0.000 1.228 127 Y HN 0.761 nan 8.280 nan 0.000 0.451 128 G N 0.803 109.701 108.800 0.164 0.000 2.660 128 G HA2 0.687 4.646 3.960 -0.001 0.000 0.294 128 G HA3 0.687 4.646 3.960 -0.001 0.000 0.294 128 G C -1.692 173.271 174.900 0.104 0.000 1.369 128 G CA -0.946 44.224 45.100 0.117 0.000 0.912 128 G HN 0.843 nan 8.290 nan 0.000 0.479 129 V N -1.823 118.075 119.914 -0.028 0.000 3.087 129 V HA 0.738 4.858 4.120 -0.001 0.000 0.306 129 V C -0.231 175.745 176.094 -0.196 0.000 1.187 129 V CA -1.287 60.990 62.300 -0.039 0.000 0.999 129 V CB 1.784 33.599 31.823 -0.013 0.000 1.049 129 V HN 0.899 nan 8.190 nan 0.000 0.431 130 N N 0.314 118.956 118.700 -0.096 0.000 2.727 130 N HA -0.181 4.558 4.740 -0.001 0.000 0.251 130 N C -0.898 174.521 175.510 -0.152 0.000 1.040 130 N CA 1.010 54.010 53.050 -0.083 0.000 0.712 130 N CB -1.305 37.137 38.487 -0.074 0.000 0.912 130 N HN 0.792 nan 8.380 nan 0.000 0.545 131 F N 0.934 120.896 119.950 0.019 0.000 2.445 131 F HA 0.289 4.815 4.527 -0.001 0.000 0.359 131 F C -1.273 174.522 175.800 -0.009 0.000 1.101 131 F CA -1.671 56.322 58.000 -0.012 0.000 1.177 131 F CB 0.712 39.679 39.000 -0.055 0.000 1.110 131 F HN -0.067 nan 8.300 nan 0.000 0.522 132 P HA 0.045 nan 4.420 nan 0.000 0.268 132 P C 0.097 177.433 177.300 0.060 0.000 1.205 132 P CA 0.054 63.203 63.100 0.081 0.000 0.771 132 P CB 1.029 32.763 31.700 0.056 0.000 0.858 133 A N 3.141 125.986 122.820 0.041 0.000 1.978 133 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 133 A C 1.337 178.915 177.584 -0.010 0.000 1.170 133 A CA 1.949 53.997 52.037 0.018 0.000 0.636 133 A CB -0.948 18.062 19.000 0.017 0.000 0.810 133 A HN 0.652 nan 8.150 nan 0.000 0.448 134 D N -0.936 119.457 120.400 -0.011 0.000 2.340 134 D HA 0.254 4.893 4.640 -0.001 0.000 0.217 134 D C 0.844 177.110 176.300 -0.056 0.000 1.081 134 D CA 0.431 54.413 54.000 -0.031 0.000 0.842 134 D CB -0.714 40.074 40.800 -0.020 0.000 0.934 134 D HN 0.270 nan 8.370 nan 0.000 0.511 135 G N 1.377 110.139 108.800 -0.062 0.000 2.562 135 G HA2 0.325 4.284 3.960 -0.001 0.000 0.275 135 G HA3 0.325 4.284 3.960 -0.001 0.000 0.275 135 G C -1.400 173.367 174.900 -0.222 0.000 1.196 135 G CA -1.195 43.828 45.100 -0.129 0.000 0.908 135 G HN -0.111 nan 8.290 nan 0.000 0.524 136 P HA -0.077 nan 4.420 nan 0.000 0.222 136 P C 1.799 178.872 177.300 -0.379 0.000 1.147 136 P CA 0.469 63.336 63.100 -0.387 0.000 0.790 136 P CB 0.204 31.584 31.700 -0.533 0.000 0.780 137 V N -0.286 119.371 119.914 -0.429 0.000 2.407 137 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 137 V C 2.542 178.441 176.094 -0.324 0.000 1.041 137 V CA 1.563 63.602 62.300 -0.435 0.000 1.040 137 V CB -0.971 30.420 31.823 -0.720 0.000 0.671 137 V HN 0.022 nan 8.190 nan 0.000 0.455 138 M N -0.440 119.020 119.600 -0.233 0.000 2.419 138 M HA -0.009 4.471 4.480 -0.001 0.000 0.264 138 M C 1.798 178.010 176.300 -0.146 0.000 1.082 138 M CA 1.305 56.515 55.300 -0.149 0.000 1.119 138 M CB -0.978 31.582 32.600 -0.067 0.000 1.398 138 M HN 0.268 nan 8.290 nan 0.000 0.453 139 K N 0.328 120.633 120.400 -0.159 0.000 2.404 139 K HA 0.092 4.411 4.320 -0.001 0.000 0.194 139 K C -0.030 176.473 176.600 -0.161 0.000 1.023 139 K CA -0.098 56.105 56.287 -0.140 0.000 1.094 139 K CB 0.255 32.680 32.500 -0.125 0.000 0.841 139 K HN 0.194 nan 8.250 nan 0.000 0.523 140 K N 0.601 120.881 120.400 -0.199 0.000 3.257 140 K HA -0.185 4.134 4.320 -0.001 0.000 0.270 140 K C 0.249 176.735 176.600 -0.189 0.000 0.984 140 K CA 0.319 56.478 56.287 -0.213 0.000 0.739 140 K CB -0.674 31.701 32.500 -0.209 0.000 1.351 140 K HN 0.179 nan 8.250 nan 0.000 0.463 141 M N -0.207 119.275 119.600 -0.196 0.000 2.495 141 M HA -0.022 4.457 4.480 -0.001 0.000 0.237 141 M C 1.065 177.262 176.300 -0.171 0.000 1.131 141 M CA 0.763 55.961 55.300 -0.170 0.000 1.032 141 M CB -0.285 32.215 32.600 -0.167 0.000 1.513 141 M HN 0.360 nan 8.290 nan 0.000 0.488 142 T N -1.550 112.882 114.554 -0.203 0.000 2.922 142 T HA 0.447 4.796 4.350 -0.001 0.000 0.285 142 T C 1.096 175.682 174.700 -0.190 0.000 1.005 142 T CA -0.047 61.931 62.100 -0.202 0.000 1.061 142 T CB 1.930 70.646 68.868 -0.253 0.000 1.007 142 T HN 0.329 nan 8.240 nan 0.000 0.502 143 T N -1.227 113.226 114.554 -0.169 0.000 3.028 143 T HA 0.359 4.708 4.350 -0.001 0.000 0.250 143 T C 0.423 175.044 174.700 -0.131 0.000 0.979 143 T CA -0.278 61.740 62.100 -0.138 0.000 1.004 143 T CB 0.130 68.943 68.868 -0.091 0.000 1.120 143 T HN 0.615 nan 8.240 nan 0.000 0.482 144 N N -0.821 117.795 118.700 -0.140 0.000 3.322 144 N HA 0.254 4.993 4.740 -0.001 0.000 0.233 144 N C -2.154 173.301 175.510 -0.091 0.000 1.399 144 N CA -0.597 52.404 53.050 -0.082 0.000 0.894 144 N CB 1.028 39.525 38.487 0.016 0.000 1.440 144 N HN 0.253 nan 8.380 nan 0.000 0.503 145 W N 1.267 122.612 121.300 0.075 0.000 2.261 145 W HA 0.331 4.990 4.660 -0.001 0.000 0.323 145 W C 1.185 177.744 176.519 0.066 0.000 1.243 145 W CA -0.137 57.261 57.345 0.089 0.000 1.210 145 W CB 0.457 29.969 29.460 0.088 0.000 1.149 145 W HN 0.365 nan 8.180 nan 0.000 0.562 146 E N 3.102 123.494 120.200 0.320 0.000 2.366 146 E HA 0.199 4.549 4.350 -0.001 0.000 0.266 146 E C -1.996 174.707 176.600 0.173 0.000 1.051 146 E CA -1.860 54.656 56.400 0.194 0.000 0.884 146 E CB 0.606 30.403 29.700 0.161 0.000 1.006 146 E HN 0.019 nan 8.360 nan 0.000 0.417 147 P HA -0.036 nan 4.420 nan 0.000 0.266 147 P C -1.154 176.188 177.300 0.070 0.000 1.195 147 P CA 0.200 63.350 63.100 0.083 0.000 0.768 147 P CB 0.841 32.569 31.700 0.047 0.000 0.838 148 S N 1.441 117.182 115.700 0.069 0.000 2.740 148 S HA 0.656 5.125 4.470 -0.001 0.000 0.300 148 S C -1.246 173.387 174.600 0.055 0.000 1.147 148 S CA -0.729 57.500 58.200 0.049 0.000 0.871 148 S CB 1.424 64.622 63.200 -0.002 0.000 1.173 148 S HN 0.547 nan 8.310 nan 0.000 0.510 149 C N 1.442 120.758 119.300 0.026 0.000 2.478 149 C HA 0.622 5.081 4.460 -0.001 0.000 0.334 149 C C -0.407 174.630 174.990 0.078 0.000 1.106 149 C CA -0.233 58.783 59.018 -0.004 0.000 1.363 149 C CB -0.456 27.178 27.740 -0.177 0.000 1.941 149 C HN 1.011 nan 8.230 nan 0.000 0.436 150 E N 4.093 124.401 120.200 0.180 0.000 2.249 150 E HA 0.326 4.675 4.350 -0.001 0.000 0.280 150 E C -0.587 176.177 176.600 0.273 0.000 1.016 150 E CA -0.357 56.163 56.400 0.199 0.000 0.830 150 E CB 0.851 30.713 29.700 0.269 0.000 1.081 150 E HN 0.719 nan 8.360 nan 0.000 0.395 151 K N 5.215 125.756 120.400 0.234 0.000 2.183 151 K HA 0.268 4.587 4.320 -0.001 0.000 0.274 151 K C -0.797 175.848 176.600 0.075 0.000 1.009 151 K CA -0.618 55.799 56.287 0.217 0.000 0.888 151 K CB 0.641 33.231 32.500 0.151 0.000 1.078 151 K HN 0.432 nan 8.250 nan 0.000 0.459 152 I N 6.450 126.987 120.570 -0.056 0.000 2.339 152 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 152 I C -0.198 175.856 176.117 -0.106 0.000 0.994 152 I CA -0.687 60.512 61.300 -0.168 0.000 1.191 152 I CB 1.092 38.764 38.000 -0.545 0.000 1.343 152 I HN 0.627 nan 8.210 nan 0.000 0.458 153 I N 8.254 128.813 120.570 -0.017 0.000 2.465 153 I HA 0.385 4.555 4.170 -0.001 0.000 0.291 153 I C -2.323 173.795 176.117 0.002 0.000 1.014 153 I CA -1.834 59.480 61.300 0.024 0.000 1.093 153 I CB 2.871 40.877 38.000 0.011 0.000 1.267 153 I HN 0.310 nan 8.210 nan 0.000 0.431 154 P HA 0.325 nan 4.420 nan 0.000 0.282 154 P C -0.745 176.552 177.300 -0.006 0.000 1.249 154 P CA -0.181 62.907 63.100 -0.020 0.000 0.806 154 P CB 1.219 32.924 31.700 0.008 0.000 0.984 155 I N 3.052 123.612 120.570 -0.017 0.000 2.503 155 I HA 0.198 4.367 4.170 -0.001 0.000 0.277 155 I C 1.182 177.305 176.117 0.010 0.000 1.078 155 I CA -0.511 60.790 61.300 0.002 0.000 1.184 155 I CB 0.246 38.250 38.000 0.007 0.000 1.353 155 I HN 0.175 nan 8.210 nan 0.000 0.490 156 N N 2.265 120.974 118.700 0.015 0.000 2.223 156 N HA -0.156 4.583 4.740 -0.001 0.000 0.185 156 N C 1.995 177.520 175.510 0.026 0.000 1.016 156 N CA 1.605 54.669 53.050 0.023 0.000 0.863 156 N CB -0.001 38.500 38.487 0.022 0.000 0.983 156 N HN 0.599 nan 8.380 nan 0.000 0.429 157 S N -0.118 115.595 115.700 0.021 0.000 2.474 157 S HA -0.015 4.454 4.470 -0.001 0.000 0.235 157 S C 1.395 176.011 174.600 0.027 0.000 0.997 157 S CA 0.740 58.953 58.200 0.021 0.000 0.949 157 S CB 0.109 63.318 63.200 0.016 0.000 0.766 157 S HN 0.189 nan 8.310 nan 0.000 0.517 158 Q N 0.451 120.271 119.800 0.034 0.000 2.189 158 Q HA 0.290 4.629 4.340 -0.001 0.000 0.223 158 Q C -0.396 175.645 176.000 0.069 0.000 0.828 158 Q CA 0.049 55.879 55.803 0.046 0.000 0.967 158 Q CB 0.235 28.999 28.738 0.043 0.000 1.139 158 Q HN 0.663 nan 8.270 nan 0.000 0.497 159 K N 1.123 121.565 120.400 0.070 0.000 3.096 159 K HA -0.182 4.137 4.320 -0.001 0.000 0.266 159 K C 0.121 176.829 176.600 0.180 0.000 1.043 159 K CA 0.642 56.999 56.287 0.117 0.000 0.758 159 K CB -2.157 30.413 32.500 0.117 0.000 1.260 159 K HN 0.413 nan 8.250 nan 0.000 0.481 160 I N -3.384 117.230 120.570 0.073 0.000 3.239 160 I HA 0.680 4.849 4.170 -0.001 0.000 0.314 160 I C -0.408 175.612 176.117 -0.162 0.000 1.126 160 I CA -1.616 59.698 61.300 0.023 0.000 0.973 160 I CB 1.761 39.820 38.000 0.098 0.000 1.252 160 I HN -0.095 nan 8.210 nan 0.000 0.463 161 L N 1.678 122.785 121.223 -0.193 0.000 2.341 161 L HA 0.607 4.946 4.340 -0.001 0.000 0.267 161 L C -0.580 176.363 176.870 0.123 0.000 1.009 161 L CA -0.770 53.998 54.840 -0.121 0.000 0.819 161 L CB 2.087 43.990 42.059 -0.261 0.000 1.323 161 L HN 0.605 nan 8.230 nan 0.000 0.425 162 K N 0.244 120.709 120.400 0.109 0.000 2.270 162 K HA 0.709 5.028 4.320 -0.001 0.000 0.255 162 K C -0.587 176.128 176.600 0.190 0.000 0.936 162 K CA -0.406 55.951 56.287 0.117 0.000 0.809 162 K CB 2.033 34.559 32.500 0.043 0.000 1.131 162 K HN 0.731 nan 8.250 nan 0.000 0.427 163 G N 1.760 110.693 108.800 0.221 0.000 2.452 163 G HA2 0.352 4.311 3.960 -0.001 0.000 0.324 163 G HA3 0.352 4.311 3.960 -0.001 0.000 0.324 163 G C -1.621 173.342 174.900 0.105 0.000 1.214 163 G CA -0.336 44.921 45.100 0.262 0.000 0.947 163 G HN 0.595 nan 8.290 nan 0.000 0.478 164 D N 0.378 120.828 120.400 0.084 0.000 2.542 164 D HA 0.457 5.096 4.640 -0.001 0.000 0.252 164 D C -1.330 174.986 176.300 0.027 0.000 1.222 164 D CA -0.410 53.611 54.000 0.035 0.000 0.895 164 D CB 1.791 42.603 40.800 0.020 0.000 1.207 164 D HN 0.349 nan 8.370 nan 0.000 0.558 165 V N 3.052 122.948 119.914 -0.029 0.000 2.711 165 V HA 0.505 4.624 4.120 -0.001 0.000 0.304 165 V C -1.093 174.867 176.094 -0.222 0.000 1.097 165 V CA -0.588 61.650 62.300 -0.104 0.000 0.906 165 V CB 2.024 33.761 31.823 -0.143 0.000 1.015 165 V HN 0.554 nan 8.190 nan 0.000 0.427 166 S N 8.456 124.056 115.700 -0.167 0.000 2.416 166 S HA 0.588 5.057 4.470 -0.001 0.000 0.287 166 S C -0.227 174.200 174.600 -0.289 0.000 1.139 166 S CA -0.604 57.466 58.200 -0.217 0.000 1.058 166 S CB 0.097 63.240 63.200 -0.096 0.000 0.967 166 S HN 0.653 nan 8.310 nan 0.000 0.495 167 M N 4.390 123.699 119.600 -0.484 0.000 2.478 167 M HA 0.445 4.924 4.480 -0.001 0.000 0.327 167 M C -1.392 174.741 176.300 -0.277 0.000 1.187 167 M CA -0.395 54.689 55.300 -0.360 0.000 1.022 167 M CB 1.403 33.520 32.600 -0.805 0.000 1.629 167 M HN 0.651 nan 8.290 nan 0.000 0.461 168 Y N 1.208 121.652 120.300 0.240 0.000 2.373 168 Y HA 0.487 5.036 4.550 -0.002 0.000 0.336 168 Y C -0.534 175.467 175.900 0.170 0.000 0.979 168 Y CA -0.503 57.709 58.100 0.187 0.000 1.080 168 Y CB 1.735 40.251 38.460 0.093 0.000 1.190 168 Y HN 0.494 nan 8.280 nan 0.000 0.446 169 L N 4.998 126.266 121.223 0.074 0.000 2.276 169 L HA 0.447 4.786 4.340 -0.001 0.000 0.286 169 L C -0.639 176.220 176.870 -0.018 0.000 1.061 169 L CA -0.558 54.122 54.840 -0.267 0.000 0.807 169 L CB 0.757 42.554 42.059 -0.436 0.000 1.177 169 L HN 0.543 nan 8.230 nan 0.000 0.429 170 L N 5.057 126.252 121.223 -0.047 0.000 2.371 170 L HA 0.394 4.733 4.340 -0.001 0.000 0.272 170 L C -0.196 176.645 176.870 -0.049 0.000 1.124 170 L CA -0.341 54.493 54.840 -0.008 0.000 0.816 170 L CB 0.832 42.889 42.059 -0.004 0.000 1.129 170 L HN 0.455 nan 8.230 nan 0.000 0.448 171 L N 2.364 123.570 121.223 -0.028 0.000 2.334 171 L HA 0.380 4.720 4.340 -0.001 0.000 0.272 171 L C 1.062 177.899 176.870 -0.055 0.000 1.020 171 L CA -0.859 53.947 54.840 -0.057 0.000 0.812 171 L CB 1.640 43.671 42.059 -0.047 0.000 1.264 171 L HN 0.578 nan 8.230 nan 0.000 0.439 172 K N 0.571 120.928 120.400 -0.072 0.000 2.280 172 K HA -0.153 4.166 4.320 -0.001 0.000 0.202 172 K C 0.775 177.346 176.600 -0.049 0.000 1.047 172 K CA 1.460 57.709 56.287 -0.063 0.000 0.942 172 K CB -0.063 32.392 32.500 -0.076 0.000 0.739 172 K HN 0.680 nan 8.250 nan 0.000 0.457 173 D N -1.096 119.276 120.400 -0.046 0.000 2.328 173 D HA 0.045 4.684 4.640 -0.001 0.000 0.221 173 D C 1.023 177.308 176.300 -0.025 0.000 1.072 173 D CA 0.605 54.584 54.000 -0.035 0.000 0.850 173 D CB 0.371 41.150 40.800 -0.035 0.000 0.922 173 D HN 0.231 nan 8.370 nan 0.000 0.516 174 G N -0.965 107.821 108.800 -0.023 0.000 2.176 174 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.232 174 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.232 174 G C 0.668 175.564 174.900 -0.007 0.000 0.986 174 G CA -0.015 45.075 45.100 -0.016 0.000 0.643 174 G HN 0.784 nan 8.290 nan 0.000 0.522 175 G N -0.263 108.536 108.800 -0.001 0.000 2.535 175 G HA2 0.755 4.715 3.960 -0.001 0.000 0.282 175 G HA3 0.755 4.715 3.960 -0.001 0.000 0.282 175 G C 0.106 175.036 174.900 0.049 0.000 1.350 175 G CA -0.058 45.055 45.100 0.022 0.000 1.039 175 G HN 1.187 nan 8.290 nan 0.000 0.509 176 R N -2.343 118.220 120.500 0.105 0.000 2.740 176 R HA 0.570 4.909 4.340 -0.001 0.000 0.273 176 R C -2.184 174.301 176.300 0.308 0.000 0.998 176 R CA -1.009 55.206 56.100 0.191 0.000 0.900 176 R CB 1.771 32.181 30.300 0.182 0.000 1.223 176 R HN 0.472 nan 8.270 nan 0.000 0.466 177 Y N 1.658 122.059 120.300 0.169 0.000 2.327 177 Y HA 0.417 4.966 4.550 -0.001 0.000 0.325 177 Y C -0.874 175.130 175.900 0.174 0.000 0.999 177 Y CA -1.257 56.937 58.100 0.157 0.000 1.195 177 Y CB 1.539 40.050 38.460 0.086 0.000 1.132 177 Y HN 0.743 nan 8.280 nan 0.000 0.455 178 R N 4.712 125.144 120.500 -0.114 0.000 2.441 178 R HA 0.644 4.983 4.340 -0.001 0.000 0.284 178 R C -1.428 174.655 176.300 -0.362 0.000 1.070 178 R CA -0.120 55.741 56.100 -0.398 0.000 1.047 178 R CB 0.651 30.724 30.300 -0.379 0.000 1.016 178 R HN 0.810 nan 8.270 nan 0.000 0.477 179 C N 3.466 122.546 119.300 -0.366 0.000 2.535 179 C HA 0.308 4.767 4.460 -0.001 0.000 0.319 179 C C -1.091 173.718 174.990 -0.302 0.000 1.171 179 C CA -0.602 58.198 59.018 -0.362 0.000 1.394 179 C CB 1.757 29.346 27.740 -0.252 0.000 1.990 179 C HN 0.870 nan 8.230 nan 0.000 0.466 180 Q N 3.965 123.639 119.800 -0.209 0.000 2.314 180 Q HA 0.592 4.932 4.340 -0.001 0.000 0.259 180 Q C -1.562 174.430 176.000 -0.013 0.000 0.951 180 Q CA -0.012 55.704 55.803 -0.145 0.000 0.909 180 Q CB 0.401 29.073 28.738 -0.108 0.000 1.236 180 Q HN 0.552 nan 8.270 nan 0.000 0.444 181 F N 2.930 122.699 119.950 -0.301 0.000 2.404 181 F HA 0.403 4.929 4.527 -0.002 0.000 0.354 181 F C -0.221 175.414 175.800 -0.274 0.000 1.122 181 F CA -1.083 56.682 58.000 -0.393 0.000 1.080 181 F CB 1.293 40.019 39.000 -0.456 0.000 1.131 181 F HN 0.477 nan 8.300 nan 0.000 0.471 182 D N 2.578 122.915 120.400 -0.105 0.000 2.425 182 D HA 0.389 5.028 4.640 -0.001 0.000 0.240 182 D C -0.443 175.771 176.300 -0.143 0.000 1.080 182 D CA -0.045 53.903 54.000 -0.088 0.000 0.836 182 D CB 2.167 42.925 40.800 -0.070 0.000 1.125 182 D HN 0.345 nan 8.370 nan 0.000 0.525 183 T N 1.796 116.262 114.554 -0.147 0.000 2.906 183 T HA 0.500 4.849 4.350 -0.001 0.000 0.295 183 T C -0.088 174.446 174.700 -0.276 0.000 1.061 183 T CA -0.660 61.278 62.100 -0.270 0.000 1.000 183 T CB 1.841 70.388 68.868 -0.534 0.000 1.103 183 T HN 0.153 nan 8.240 nan 0.000 0.486 184 I N 2.551 122.987 120.570 -0.224 0.000 2.406 184 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 184 I C -1.170 174.897 176.117 -0.083 0.000 0.999 184 I CA -0.929 60.324 61.300 -0.078 0.000 1.124 184 I CB 1.448 39.489 38.000 0.068 0.000 1.289 184 I HN 0.700 nan 8.210 nan 0.000 0.441 185 Y N 5.165 125.624 120.300 0.265 0.000 2.335 185 Y HA 0.459 5.009 4.550 -0.001 0.000 0.338 185 Y C 0.088 176.206 175.900 0.363 0.000 0.977 185 Y CA -0.727 57.623 58.100 0.417 0.000 1.114 185 Y CB 1.572 40.274 38.460 0.404 0.000 1.182 185 Y HN 0.306 nan 8.280 nan 0.000 0.463 186 K N 2.552 123.330 120.400 0.629 0.000 2.545 186 K HA 0.712 5.031 4.320 -0.001 0.000 0.252 186 K C -0.710 176.175 176.600 0.474 0.000 0.948 186 K CA -0.847 55.736 56.287 0.493 0.000 0.827 186 K CB 2.129 34.828 32.500 0.332 0.000 1.128 186 K HN 0.741 nan 8.250 nan 0.000 0.429 187 A N 2.518 125.546 122.820 0.346 0.000 2.425 187 A HA 0.082 4.402 4.320 -0.001 0.000 0.242 187 A C 0.659 178.300 177.584 0.095 0.000 1.077 187 A CA 0.087 52.161 52.037 0.061 0.000 0.781 187 A CB 0.325 19.111 19.000 -0.357 0.000 1.020 187 A HN 0.846 nan 8.150 nan 0.000 0.494 188 K N -0.062 120.383 120.400 0.075 0.000 2.243 188 K HA 0.026 4.345 4.320 -0.001 0.000 0.201 188 K C 0.016 176.628 176.600 0.019 0.000 1.051 188 K CA 0.971 57.292 56.287 0.057 0.000 0.970 188 K CB 0.134 32.667 32.500 0.055 0.000 0.755 188 K HN 0.716 nan 8.250 nan 0.000 0.465 189 T N 1.544 116.089 114.554 -0.017 0.000 2.799 189 T HA 0.075 4.424 4.350 -0.001 0.000 0.286 189 T C -0.503 174.166 174.700 -0.051 0.000 0.973 189 T CA -0.543 61.538 62.100 -0.032 0.000 1.035 189 T CB 1.605 70.447 68.868 -0.044 0.000 0.932 189 T HN 0.098 nan 8.240 nan 0.000 0.469 190 E N 3.823 124.007 120.200 -0.027 0.000 2.493 190 E HA 0.052 4.401 4.350 -0.001 0.000 0.255 190 E C -2.137 174.431 176.600 -0.054 0.000 0.999 190 E CA -1.314 55.072 56.400 -0.023 0.000 0.934 190 E CB 0.297 29.995 29.700 -0.004 0.000 0.940 190 E HN 0.233 nan 8.360 nan 0.000 0.473 191 P HA 0.017 nan 4.420 nan 0.000 0.268 191 P C -0.530 176.745 177.300 -0.042 0.000 1.205 191 P CA 0.156 63.196 63.100 -0.101 0.000 0.771 191 P CB 0.658 32.321 31.700 -0.061 0.000 0.858 192 K N 0.619 120.991 120.400 -0.047 0.000 2.367 192 K HA 0.139 4.458 4.320 -0.001 0.000 0.194 192 K C 0.477 177.068 176.600 -0.015 0.000 1.027 192 K CA 0.358 56.631 56.287 -0.022 0.000 1.075 192 K CB 0.608 33.098 32.500 -0.018 0.000 0.845 192 K HN 0.496 nan 8.250 nan 0.000 0.529 193 E N 0.215 120.403 120.200 -0.020 0.000 2.372 193 E HA 0.306 4.655 4.350 -0.001 0.000 0.279 193 E C -1.424 175.183 176.600 0.013 0.000 0.946 193 E CA -0.576 55.818 56.400 -0.010 0.000 0.769 193 E CB 1.411 31.096 29.700 -0.025 0.000 1.230 193 E HN -0.136 nan 8.360 nan 0.000 0.442 194 M N 3.436 123.050 119.600 0.023 0.000 2.465 194 M HA 0.458 4.937 4.480 -0.001 0.000 0.316 194 M C -2.475 173.836 176.300 0.017 0.000 1.121 194 M CA -2.254 53.076 55.300 0.050 0.000 0.934 194 M CB 1.476 34.104 32.600 0.047 0.000 1.692 194 M HN 0.391 nan 8.290 nan 0.000 0.444 195 P HA 0.276 nan 4.420 nan 0.000 0.276 195 P C -0.905 176.418 177.300 0.039 0.000 1.261 195 P CA -0.314 62.789 63.100 0.006 0.000 0.800 195 P CB 0.939 32.668 31.700 0.049 0.000 1.066 196 D N -0.348 120.062 120.400 0.017 0.000 2.423 196 D HA 0.116 4.755 4.640 -0.001 0.000 0.255 196 D C 0.277 176.628 176.300 0.086 0.000 1.174 196 D CA -0.177 53.835 54.000 0.019 0.000 1.008 196 D CB 0.248 40.999 40.800 -0.082 0.000 1.101 196 D HN 0.436 nan 8.370 nan 0.000 0.516 197 W N 1.687 123.000 121.300 0.022 0.000 2.160 197 W HA 0.172 4.831 4.660 -0.001 0.000 0.352 197 W C -0.275 176.244 176.519 -0.000 0.000 1.288 197 W CA -0.029 57.288 57.345 -0.048 0.000 1.279 197 W CB -0.195 29.187 29.460 -0.130 0.000 1.181 197 W HN 0.457 nan 8.180 nan 0.000 0.593 198 H N -0.488 118.524 119.070 -0.096 0.000 2.887 198 H HA 0.512 5.068 4.556 -0.001 0.000 0.290 198 H C -2.034 173.204 175.328 -0.150 0.000 1.429 198 H CA -1.320 54.443 56.048 -0.475 0.000 1.137 198 H CB 0.511 30.084 29.762 -0.315 0.000 1.824 198 H HN 0.452 nan 8.280 nan 0.000 0.520 199 F N -0.053 119.976 119.950 0.131 0.000 2.523 199 F HA 0.647 5.173 4.527 -0.001 0.000 0.329 199 F C 0.230 176.029 175.800 -0.002 0.000 1.061 199 F CA -0.994 57.056 58.000 0.084 0.000 0.967 199 F CB 2.087 41.143 39.000 0.093 0.000 1.218 199 F HN 0.221 nan 8.300 nan 0.000 0.480 200 I N 1.846 122.504 120.570 0.147 0.000 2.468 200 I HA 0.226 4.395 4.170 -0.001 0.000 0.285 200 I C -0.882 175.091 176.117 -0.239 0.000 1.039 200 I CA -0.594 60.626 61.300 -0.133 0.000 1.074 200 I CB 1.790 39.630 38.000 -0.268 0.000 1.228 200 I HN 0.495 nan 8.210 nan 0.000 0.436 201 Q N 5.479 125.115 119.800 -0.273 0.000 2.230 201 Q HA 0.500 4.839 4.340 -0.001 0.000 0.253 201 Q C -1.063 174.738 176.000 -0.333 0.000 0.919 201 Q CA -0.533 55.146 55.803 -0.206 0.000 0.908 201 Q CB 1.948 30.597 28.738 -0.148 0.000 1.245 201 Q HN 0.557 nan 8.270 nan 0.000 0.437 202 H N 0.966 119.999 119.070 -0.062 0.000 2.895 202 H HA 0.432 4.987 4.556 -0.001 0.000 0.373 202 H C -1.072 174.243 175.328 -0.021 0.000 1.174 202 H CA -0.784 55.237 56.048 -0.045 0.000 1.144 202 H CB 2.313 32.053 29.762 -0.037 0.000 1.793 202 H HN 0.363 nan 8.280 nan 0.000 0.551 203 K N 2.175 122.658 120.400 0.138 0.000 2.507 203 K HA 0.397 4.717 4.320 -0.001 0.000 0.252 203 K C -1.819 174.850 176.600 0.115 0.000 0.943 203 K CA -0.760 55.592 56.287 0.108 0.000 0.808 203 K CB 1.554 34.104 32.500 0.083 0.000 1.142 203 K HN 0.306 nan 8.250 nan 0.000 0.426 204 L N 4.087 125.384 121.223 0.122 0.000 2.439 204 L HA 0.541 4.880 4.340 -0.001 0.000 0.270 204 L C -1.754 175.203 176.870 0.145 0.000 0.972 204 L CA -0.226 54.687 54.840 0.121 0.000 0.836 204 L CB 1.776 43.913 42.059 0.130 0.000 1.255 204 L HN 0.659 nan 8.230 nan 0.000 0.404 205 N N 3.812 122.568 118.700 0.094 0.000 2.238 205 N HA 0.516 5.255 4.740 -0.001 0.000 0.302 205 N C -1.510 174.049 175.510 0.081 0.000 1.072 205 N CA -0.730 52.371 53.050 0.085 0.000 0.792 205 N CB 3.040 41.556 38.487 0.049 0.000 1.425 205 N HN 0.563 nan 8.380 nan 0.000 0.478 206 R N 1.030 121.573 120.500 0.071 0.000 2.562 206 R HA 0.284 4.623 4.340 -0.001 0.000 0.298 206 R C -1.025 175.298 176.300 0.038 0.000 0.961 206 R CA -0.476 55.662 56.100 0.063 0.000 0.881 206 R CB 1.426 31.714 30.300 -0.020 0.000 1.159 206 R HN 0.576 nan 8.270 nan 0.000 0.450 207 E N 3.647 123.892 120.200 0.076 0.000 2.216 207 E HA 0.099 4.448 4.350 -0.001 0.000 0.260 207 E C -1.534 175.120 176.600 0.090 0.000 0.880 207 E CA -0.744 55.691 56.400 0.057 0.000 0.765 207 E CB 1.431 31.165 29.700 0.057 0.000 1.174 207 E HN 0.642 nan 8.360 nan 0.000 0.417 208 D N 3.077 123.500 120.400 0.039 0.000 2.414 208 D HA 0.067 4.707 4.640 -0.001 0.000 0.242 208 D C 0.069 176.409 176.300 0.067 0.000 1.129 208 D CA 0.321 54.358 54.000 0.061 0.000 0.885 208 D CB 0.657 41.447 40.800 -0.017 0.000 1.198 208 D HN 0.424 nan 8.370 nan 0.000 0.437 209 R N 1.869 122.425 120.500 0.095 0.000 2.615 209 R HA 0.195 4.534 4.340 -0.001 0.000 0.448 209 R C -0.256 176.067 176.300 0.038 0.000 1.009 209 R CA -0.453 55.677 56.100 0.050 0.000 1.111 209 R CB 0.632 30.955 30.300 0.038 0.000 1.461 209 R HN 0.283 nan 8.270 nan 0.000 0.587 210 S N 1.609 117.337 115.700 0.046 0.000 2.584 210 S HA 0.102 4.571 4.470 -0.001 0.000 0.270 210 S C 0.093 174.698 174.600 0.008 0.000 1.346 210 S CA -0.046 58.172 58.200 0.030 0.000 1.018 210 S CB 0.700 63.916 63.200 0.026 0.000 0.899 210 S HN 0.343 nan 8.310 nan 0.000 0.542 211 D N -0.953 119.448 120.400 0.003 0.000 2.744 211 D HA 0.549 5.188 4.640 -0.001 0.000 0.304 211 D C 0.429 176.726 176.300 -0.005 0.000 1.179 211 D CA -0.561 53.437 54.000 -0.003 0.000 1.024 211 D CB 0.307 41.105 40.800 -0.003 0.000 1.453 211 D HN 0.361 nan 8.370 nan 0.000 0.529 212 A N -0.622 122.194 122.820 -0.006 0.000 2.131 212 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 212 A C 1.574 179.156 177.584 -0.003 0.000 1.158 212 A CA 1.456 53.489 52.037 -0.006 0.000 0.665 212 A CB -0.577 18.419 19.000 -0.006 0.000 0.795 212 A HN 0.502 nan 8.150 nan 0.000 0.460 213 K N -1.097 119.302 120.400 -0.002 0.000 2.313 213 K HA 0.155 4.474 4.320 -0.001 0.000 0.197 213 K C -0.221 176.381 176.600 0.003 0.000 1.061 213 K CA 0.324 56.612 56.287 0.001 0.000 0.980 213 K CB 0.334 32.835 32.500 0.000 0.000 0.888 213 K HN 0.354 nan 8.250 nan 0.000 0.502 214 N N 0.956 119.657 118.700 0.001 0.000 2.329 214 N HA 0.061 4.800 4.740 -0.001 0.000 0.282 214 N C -1.573 173.944 175.510 0.012 0.000 1.198 214 N CA -0.554 52.498 53.050 0.004 0.000 0.790 214 N CB 2.129 40.612 38.487 -0.007 0.000 1.579 214 N HN -0.037 nan 8.380 nan 0.000 0.475 215 Q N 1.726 121.543 119.800 0.027 0.000 2.322 215 Q HA 0.305 4.644 4.340 -0.001 0.000 0.256 215 Q C -1.260 174.800 176.000 0.099 0.000 0.960 215 Q CA 0.020 55.868 55.803 0.075 0.000 0.934 215 Q CB 0.439 29.225 28.738 0.081 0.000 1.200 215 Q HN 0.401 nan 8.270 nan 0.000 0.435 216 K N 3.808 124.289 120.400 0.134 0.000 2.532 216 K HA 0.613 4.932 4.320 -0.001 0.000 0.265 216 K C -1.633 175.091 176.600 0.207 0.000 0.948 216 K CA -0.770 55.526 56.287 0.014 0.000 0.842 216 K CB 1.562 34.017 32.500 -0.075 0.000 1.392 216 K HN 0.668 nan 8.250 nan 0.000 0.436 217 W N -0.033 121.193 121.300 -0.122 0.000 3.005 217 W HA 0.455 5.114 4.660 -0.002 0.000 0.343 217 W C -1.774 174.666 176.519 -0.131 0.000 1.243 217 W CA -0.878 56.397 57.345 -0.116 0.000 1.186 217 W CB 0.961 30.347 29.460 -0.124 0.000 1.453 217 W HN 0.519 nan 8.180 nan 0.000 0.575 218 Q N 1.587 121.470 119.800 0.138 0.000 2.337 218 Q HA 0.698 5.037 4.340 -0.001 0.000 0.266 218 Q C -1.589 174.473 176.000 0.104 0.000 1.023 218 Q CA -0.765 55.051 55.803 0.022 0.000 0.829 218 Q CB 1.887 30.653 28.738 0.048 0.000 1.306 218 Q HN 0.688 nan 8.270 nan 0.000 0.449 219 L N 4.498 125.720 121.223 -0.001 0.000 2.346 219 L HA 0.619 4.958 4.340 -0.001 0.000 0.274 219 L C -0.708 176.108 176.870 -0.090 0.000 1.007 219 L CA -0.865 53.984 54.840 0.015 0.000 0.818 219 L CB 1.886 43.944 42.059 -0.001 0.000 1.284 219 L HN 0.624 nan 8.230 nan 0.000 0.424 220 I N 2.205 122.709 120.570 -0.110 0.000 2.447 220 I HA 0.368 4.537 4.170 -0.001 0.000 0.287 220 I C -0.553 175.449 176.117 -0.192 0.000 1.023 220 I CA -0.332 60.787 61.300 -0.302 0.000 1.083 220 I CB 2.241 40.028 38.000 -0.356 0.000 1.245 220 I HN 0.626 nan 8.210 nan 0.000 0.434 221 E N 5.120 125.186 120.200 -0.224 0.000 2.238 221 E HA 0.423 4.772 4.350 -0.001 0.000 0.267 221 E C -1.606 174.990 176.600 -0.005 0.000 0.887 221 E CA -0.712 55.655 56.400 -0.056 0.000 0.769 221 E CB 1.912 31.611 29.700 -0.000 0.000 1.187 221 E HN 0.505 nan 8.360 nan 0.000 0.416 222 H N 1.626 120.675 119.070 -0.034 0.000 2.689 222 H HA 0.698 5.254 4.556 -0.001 0.000 0.346 222 H C -1.894 173.436 175.328 0.003 0.000 1.037 222 H CA -0.458 55.580 56.048 -0.017 0.000 1.234 222 H CB 1.540 31.289 29.762 -0.023 0.000 1.572 222 H HN 0.556 nan 8.280 nan 0.000 0.524 223 A N 5.483 128.380 122.820 0.129 0.000 2.486 223 A HA 0.658 4.978 4.320 -0.001 0.000 0.300 223 A C -1.482 176.007 177.584 -0.160 0.000 1.048 223 A CA -0.686 51.281 52.037 -0.117 0.000 0.696 223 A CB 1.192 20.126 19.000 -0.110 0.000 1.278 223 A HN 0.652 nan 8.150 nan 0.000 0.405 224 I N 1.344 121.752 120.570 -0.269 0.000 2.656 224 I HA 0.686 4.855 4.170 -0.001 0.000 0.292 224 I C -0.108 175.838 176.117 -0.285 0.000 1.144 224 I CA -0.751 60.408 61.300 -0.236 0.000 1.038 224 I CB 1.932 39.811 38.000 -0.203 0.000 1.244 224 I HN 0.895 nan 8.210 nan 0.000 0.420 225 A N 5.009 127.594 122.820 -0.390 0.000 2.304 225 A HA 0.852 5.171 4.320 -0.001 0.000 0.301 225 A C -0.409 177.042 177.584 -0.222 0.000 1.132 225 A CA -0.010 51.779 52.037 -0.414 0.000 0.819 225 A CB 0.954 19.326 19.000 -1.046 0.000 1.094 225 A HN 0.840 nan 8.150 nan 0.000 0.492 226 S N 1.400 117.056 115.700 -0.072 0.000 2.615 226 S HA 0.763 5.232 4.470 -0.001 0.000 0.269 226 S C -0.668 173.931 174.600 -0.003 0.000 1.161 226 S CA -1.039 57.149 58.200 -0.021 0.000 0.817 226 S CB 1.188 64.414 63.200 0.044 0.000 1.131 226 S HN 0.726 nan 8.310 nan 0.000 0.467 227 R N 0.366 120.833 120.500 -0.055 0.000 2.867 227 R HA 0.619 4.958 4.340 -0.001 0.000 0.227 227 R C 0.352 176.706 176.300 0.091 0.000 1.372 227 R CA -0.848 55.125 56.100 -0.211 0.000 1.083 227 R CB 1.063 31.191 30.300 -0.286 0.000 1.596 227 R HN 0.800 nan 8.270 nan 0.000 0.522 228 S N -0.053 115.718 115.700 0.118 0.000 2.568 228 S HA 0.106 4.575 4.470 -0.001 0.000 0.282 228 S C 1.098 175.817 174.600 0.198 0.000 1.338 228 S CA 0.279 58.695 58.200 0.359 0.000 1.045 228 S CB 0.841 64.262 63.200 0.368 0.000 0.873 228 S HN 0.560 nan 8.310 nan 0.000 0.516 229 A N 5.002 127.931 122.820 0.181 0.000 2.119 229 A HA 0.228 4.547 4.320 -0.001 0.000 0.216 229 A C 0.588 178.218 177.584 0.076 0.000 1.152 229 A CA 0.357 52.449 52.037 0.092 0.000 0.708 229 A CB -0.245 18.788 19.000 0.055 0.000 0.805 229 A HN 0.639 nan 8.150 nan 0.000 0.460 230 L N 1.671 122.953 121.223 0.098 0.000 2.349 230 L HA 0.297 4.636 4.340 -0.001 0.000 0.275 230 L C -1.453 175.457 176.870 0.067 0.000 1.115 230 L CA -1.678 53.208 54.840 0.076 0.000 0.820 230 L CB -0.357 41.754 42.059 0.086 0.000 1.135 230 L HN 0.239 nan 8.230 nan 0.000 0.445 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.123 63.100 0.039 0.000 0.800 231 P CB 0.000 31.717 31.700 0.029 0.000 0.726