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 3npi_1_A DATA FIRST_RESID 15 DATA SEQUENCE TEVSTDTVLD IALSLFSELG FSDAKLEAIA KKSGXSKRXI HYHFGDKRGL DATA SEQUENCE YICCLEEAVR RLRPTAEEXY LASAVPVEGV RTIVEAVFHR YVQHPEAVRX DATA SEQUENCE LQXENLHHYG KVAEASPLSD QSAITLQLDR LLXLGQDAGA FRPGISAQDV DATA SEQUENCE FTLIASIAVF RINSRSTTLN LYGIDXXNGD NTDGXRRXAV DTVLAFLTSN DATA SEQUENCE LKSADEDSYL SRP 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.700 174.700 -0.001 0.000 1.109 15 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 15 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 16 E N 0.742 120.941 120.200 -0.001 0.000 2.354 16 E HA 0.952 5.297 4.350 -0.008 0.000 0.283 16 E C -0.319 176.280 176.600 -0.002 0.000 0.938 16 E CA -0.271 56.129 56.400 -0.000 0.000 0.777 16 E CB 0.535 30.235 29.700 -0.000 0.000 1.222 16 E HN 2.250 nan 8.360 nan 0.000 0.423 17 V N 0.601 120.516 119.914 0.000 0.000 2.811 17 V HA 0.739 4.854 4.120 -0.008 0.000 0.302 17 V C 0.885 176.972 176.094 -0.012 0.000 1.063 17 V CA 0.563 62.863 62.300 0.000 0.000 1.088 17 V CB 1.393 33.221 31.823 0.009 0.000 0.982 17 V HN 0.826 nan 8.190 nan 0.000 0.485 18 S N 1.675 117.367 115.700 -0.013 0.000 2.722 18 S HA 0.444 4.910 4.470 -0.008 0.000 0.292 18 S C 1.301 175.881 174.600 -0.033 0.000 1.135 18 S CA 0.363 58.541 58.200 -0.037 0.000 1.003 18 S CB 1.553 64.739 63.200 -0.022 0.000 1.067 18 S HN 0.864 nan 8.310 nan 0.000 0.546 19 T N 2.050 116.549 114.554 -0.091 0.000 2.788 19 T HA -0.082 4.264 4.350 -0.008 0.000 0.268 19 T C 0.894 175.670 174.700 0.127 0.000 1.044 19 T CA 1.514 63.586 62.100 -0.047 0.000 1.139 19 T CB -0.454 68.280 68.868 -0.225 0.000 0.867 19 T HN 0.585 nan 8.240 nan 0.000 0.454 20 D N 0.890 121.323 120.400 0.056 0.000 2.178 20 D HA -0.041 4.594 4.640 -0.008 0.000 0.202 20 D C 2.298 178.631 176.300 0.056 0.000 0.974 20 D CA 1.060 55.097 54.000 0.063 0.000 0.841 20 D CB -0.464 40.353 40.800 0.029 0.000 0.953 20 D HN 0.345 nan 8.370 nan 0.000 0.478 21 T N 0.543 115.122 114.554 0.042 0.000 2.737 21 T HA -0.079 4.267 4.350 -0.008 0.000 0.265 21 T C 2.298 177.014 174.700 0.025 0.000 1.038 21 T CA 0.819 62.935 62.100 0.026 0.000 1.144 21 T CB -0.326 68.551 68.868 0.015 0.000 0.866 21 T HN -0.018 nan 8.240 nan 0.000 0.434 22 V N 1.572 121.521 119.914 0.059 0.000 2.407 22 V HA -0.085 4.030 4.120 -0.008 0.000 0.248 22 V C 2.402 178.464 176.094 -0.055 0.000 1.055 22 V CA 1.092 63.407 62.300 0.025 0.000 1.049 22 V CB -0.749 31.152 31.823 0.129 0.000 0.662 22 V HN 0.291 nan 8.190 nan 0.000 0.455 23 L N 0.686 121.924 121.223 0.025 0.000 2.131 23 L HA -0.164 4.172 4.340 -0.008 0.000 0.210 23 L C 2.011 178.869 176.870 -0.020 0.000 1.092 23 L CA 2.259 57.087 54.840 -0.021 0.000 0.759 23 L CB -0.707 41.420 42.059 0.114 0.000 0.903 23 L HN 0.394 nan 8.230 nan 0.000 0.435 24 D N -0.883 119.515 120.400 -0.004 0.000 2.103 24 D HA -0.162 4.473 4.640 -0.008 0.000 0.199 24 D C 2.107 178.391 176.300 -0.027 0.000 0.978 24 D CA 1.331 55.328 54.000 -0.006 0.000 0.829 24 D CB -0.002 40.800 40.800 0.003 0.000 0.981 24 D HN 0.310 nan 8.370 nan 0.000 0.464 25 I N 0.922 121.464 120.570 -0.046 0.000 2.226 25 I HA -0.170 3.996 4.170 -0.008 0.000 0.245 25 I C 2.428 178.474 176.117 -0.118 0.000 1.100 25 I CA 1.279 62.534 61.300 -0.074 0.000 1.374 25 I CB -0.538 37.416 38.000 -0.077 0.000 1.057 25 I HN 0.044 nan 8.210 nan 0.000 0.413 26 A N -0.068 122.669 122.820 -0.139 0.000 1.902 26 A HA -0.184 4.132 4.320 -0.008 0.000 0.217 26 A C 2.371 179.932 177.584 -0.040 0.000 1.181 26 A CA 1.557 53.474 52.037 -0.199 0.000 0.623 26 A CB -0.979 17.930 19.000 -0.152 0.000 0.818 26 A HN 0.438 nan 8.150 nan 0.000 0.443 27 L N -0.312 120.939 121.223 0.046 0.000 2.046 27 L HA -0.176 4.160 4.340 -0.008 0.000 0.208 27 L C 2.631 179.543 176.870 0.070 0.000 1.077 27 L CA 1.918 56.818 54.840 0.101 0.000 0.747 27 L CB -0.174 41.904 42.059 0.032 0.000 0.896 27 L HN 0.360 nan 8.230 nan 0.000 0.432 28 S N -0.274 115.428 115.700 0.003 0.000 2.368 28 S HA -0.158 4.307 4.470 -0.008 0.000 0.224 28 S C 1.778 176.362 174.600 -0.028 0.000 1.029 28 S CA 1.309 59.503 58.200 -0.009 0.000 0.988 28 S CB -0.320 62.862 63.200 -0.030 0.000 0.838 28 S HN 0.248 nan 8.310 nan 0.000 0.462 29 L N 0.385 121.543 121.223 -0.110 0.000 2.027 29 L HA 0.018 4.353 4.340 -0.008 0.000 0.206 29 L C 2.004 178.805 176.870 -0.114 0.000 1.074 29 L CA 1.521 56.254 54.840 -0.179 0.000 0.745 29 L CB -0.804 41.049 42.059 -0.344 0.000 0.898 29 L HN 0.208 nan 8.230 nan 0.000 0.433 30 F N -0.462 119.484 119.950 -0.007 0.000 2.216 30 F HA -0.206 4.316 4.527 -0.008 0.000 0.300 30 F C 2.778 178.629 175.800 0.085 0.000 1.085 30 F CA 1.307 59.340 58.000 0.056 0.000 1.326 30 F CB -1.178 37.896 39.000 0.123 0.000 1.027 30 F HN 0.205 nan 8.300 nan 0.000 0.497 31 S N -1.107 114.726 115.700 0.221 0.000 2.489 31 S HA -0.067 4.399 4.470 -0.008 0.000 0.228 31 S C 1.600 176.267 174.600 0.112 0.000 0.995 31 S CA 0.960 59.250 58.200 0.151 0.000 0.934 31 S CB -0.299 62.956 63.200 0.091 0.000 0.771 31 S HN 0.510 nan 8.310 nan 0.000 0.522 32 E N 0.756 121.003 120.200 0.079 0.000 2.152 32 E HA 0.280 4.626 4.350 -0.008 0.000 0.195 32 E C 1.722 178.353 176.600 0.052 0.000 0.934 32 E CA 0.434 56.862 56.400 0.048 0.000 0.869 32 E CB -0.007 29.698 29.700 0.009 0.000 0.842 32 E HN 0.401 nan 8.360 nan 0.000 0.472 33 L N -0.127 121.117 121.223 0.034 0.000 2.463 33 L HA 0.284 4.620 4.340 -0.008 0.000 0.219 33 L C 0.989 177.889 176.870 0.050 0.000 1.088 33 L CA 0.254 55.102 54.840 0.014 0.000 0.849 33 L CB 0.208 42.237 42.059 -0.049 0.000 1.012 33 L HN 0.196 nan 8.230 nan 0.000 0.468 34 G N -0.277 108.598 108.800 0.125 0.000 2.710 34 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.668 34 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.668 34 G C -0.073 174.887 174.900 0.101 0.000 1.320 34 G CA -0.025 45.178 45.100 0.172 0.000 0.860 34 G HN 0.013 nan 8.290 nan 0.000 0.538 35 F N 0.971 120.653 119.950 -0.446 0.000 2.186 35 F HA 0.035 4.557 4.527 -0.008 0.000 0.299 35 F C 2.737 178.367 175.800 -0.285 0.000 1.090 35 F CA 2.589 60.292 58.000 -0.495 0.000 1.307 35 F CB -0.057 37.989 39.000 -1.589 0.000 1.019 35 F HN 0.423 nan 8.300 nan 0.000 0.489 36 S N 0.082 115.673 115.700 -0.181 0.000 2.345 36 S HA -0.173 4.292 4.470 -0.008 0.000 0.220 36 S C 1.585 176.096 174.600 -0.150 0.000 1.031 36 S CA 1.468 59.602 58.200 -0.109 0.000 0.996 36 S CB -0.393 62.807 63.200 0.001 0.000 0.882 36 S HN 0.445 nan 8.310 nan 0.000 0.445 37 D N 1.779 122.109 120.400 -0.117 0.000 2.194 37 D HA 0.136 4.772 4.640 -0.008 0.000 0.204 37 D C 0.821 177.022 176.300 -0.166 0.000 0.964 37 D CA 0.440 54.374 54.000 -0.111 0.000 0.846 37 D CB -0.260 40.499 40.800 -0.068 0.000 0.962 37 D HN 0.324 nan 8.370 nan 0.000 0.490 38 A N 2.174 124.860 122.820 -0.224 0.000 2.473 38 A HA 0.084 4.399 4.320 -0.008 0.000 0.282 38 A C 0.435 177.791 177.584 -0.379 0.000 1.163 38 A CA 0.096 51.925 52.037 -0.346 0.000 0.827 38 A CB 0.115 18.775 19.000 -0.566 0.000 1.098 38 A HN -0.173 nan 8.150 nan 0.000 0.515 39 K N 2.867 123.097 120.400 -0.284 0.000 2.110 39 K HA 0.346 4.662 4.320 -0.008 0.000 0.263 39 K C 0.969 177.431 176.600 -0.229 0.000 0.975 39 K CA -0.572 55.577 56.287 -0.231 0.000 0.895 39 K CB 1.475 33.885 32.500 -0.151 0.000 1.060 39 K HN 0.647 nan 8.250 nan 0.000 0.448 40 L N 2.226 123.340 121.223 -0.182 0.000 2.131 40 L HA -0.244 4.091 4.340 -0.008 0.000 0.210 40 L C 2.709 179.517 176.870 -0.103 0.000 1.092 40 L CA 1.941 56.691 54.840 -0.149 0.000 0.759 40 L CB -0.477 41.525 42.059 -0.096 0.000 0.903 40 L HN 0.854 nan 8.230 nan 0.000 0.435 41 E N 0.506 120.660 120.200 -0.077 0.000 2.110 41 E HA -0.166 4.179 4.350 -0.008 0.000 0.193 41 E C 2.269 178.826 176.600 -0.071 0.000 0.988 41 E CA 1.388 57.755 56.400 -0.054 0.000 0.804 41 E CB -0.684 28.992 29.700 -0.041 0.000 0.745 41 E HN 0.587 nan 8.360 nan 0.000 0.458 42 A N 0.425 123.184 122.820 -0.101 0.000 1.930 42 A HA 0.068 4.383 4.320 -0.008 0.000 0.217 42 A C 2.481 179.995 177.584 -0.117 0.000 1.175 42 A CA 1.423 53.396 52.037 -0.107 0.000 0.627 42 A CB -0.320 18.602 19.000 -0.130 0.000 0.815 42 A HN 0.507 nan 8.150 nan 0.000 0.443 43 I N -0.261 120.218 120.570 -0.151 0.000 2.252 43 I HA -0.232 3.934 4.170 -0.008 0.000 0.245 43 I C 2.921 178.981 176.117 -0.095 0.000 1.102 43 I CA 0.983 62.191 61.300 -0.152 0.000 1.385 43 I CB -0.342 37.529 38.000 -0.216 0.000 1.064 43 I HN 0.335 nan 8.210 nan 0.000 0.414 44 A N 0.729 123.506 122.820 -0.072 0.000 1.933 44 A HA -0.243 4.073 4.320 -0.008 0.000 0.218 44 A C 2.398 179.965 177.584 -0.029 0.000 1.175 44 A CA 1.753 53.770 52.037 -0.033 0.000 0.628 44 A CB -0.472 18.520 19.000 -0.014 0.000 0.814 44 A HN 0.345 nan 8.150 nan 0.000 0.444 45 K N -0.304 120.073 120.400 -0.040 0.000 2.057 45 K HA -0.153 4.162 4.320 -0.008 0.000 0.206 45 K C 2.398 178.978 176.600 -0.034 0.000 1.050 45 K CA 1.782 58.048 56.287 -0.034 0.000 0.935 45 K CB -0.239 32.237 32.500 -0.039 0.000 0.715 45 K HN 0.390 nan 8.250 nan 0.000 0.439 46 K N 0.135 120.507 120.400 -0.046 0.000 2.076 46 K HA 0.019 4.334 4.320 -0.008 0.000 0.204 46 K C 2.237 178.816 176.600 -0.034 0.000 1.051 46 K CA 1.652 57.913 56.287 -0.043 0.000 0.949 46 K CB -1.408 31.058 32.500 -0.058 0.000 0.726 46 K HN 0.440 nan 8.250 nan 0.000 0.443 47 S N -0.088 115.590 115.700 -0.035 0.000 2.387 47 S HA 0.408 4.874 4.470 -0.008 0.000 0.226 47 S C 1.669 176.265 174.600 -0.007 0.000 1.026 47 S CA 1.556 59.744 58.200 -0.020 0.000 0.972 47 S CB -0.528 62.661 63.200 -0.017 0.000 0.814 47 S HN 1.820 nan 8.310 nan 0.000 0.477 51 K N 1.051 121.505 120.400 0.090 0.000 2.103 51 K HA -0.141 4.174 4.320 -0.008 0.000 0.207 51 K C 1.058 177.825 176.600 0.278 0.000 1.048 51 K CA 1.481 57.851 56.287 0.138 0.000 0.930 51 K CB -0.265 32.314 32.500 0.133 0.000 0.716 51 K HN 0.722 nan 8.250 nan 0.000 0.444 55 H N 0.221 119.449 119.070 0.263 0.000 2.462 55 H HA -0.108 4.443 4.556 -0.009 0.000 0.292 55 H C 1.873 177.308 175.328 0.178 0.000 1.049 55 H CA 2.228 58.401 56.048 0.208 0.000 1.334 55 H CB 0.089 29.937 29.762 0.143 0.000 1.404 55 H HN 0.425 nan 8.280 nan 0.000 0.544 56 Y N 0.224 120.617 120.300 0.155 0.000 2.200 56 Y HA -0.217 4.335 4.550 0.003 0.000 0.290 56 Y C 1.749 177.540 175.900 -0.182 0.000 1.137 56 Y CA 1.771 59.849 58.100 -0.036 0.000 1.163 56 Y CB -0.019 38.372 38.460 -0.115 0.000 0.988 56 Y HN 0.271 nan 8.280 nan 0.000 0.518 57 H N -2.488 116.561 119.070 -0.035 0.000 2.451 57 H HA 0.107 4.656 4.556 -0.011 0.000 0.294 57 H C 1.056 176.132 175.328 -0.419 0.000 1.028 57 H CA 1.563 57.406 56.048 -0.342 0.000 1.349 57 H CB -0.130 29.337 29.762 -0.490 0.000 1.444 57 H HN 0.283 nan 8.280 nan 0.000 0.538 58 F N -0.443 119.582 119.950 0.124 0.000 2.695 58 F HA 0.276 4.800 4.527 -0.005 0.000 0.303 58 F C 1.871 177.706 175.800 0.059 0.000 1.091 58 F CA 0.479 58.524 58.000 0.076 0.000 1.300 58 F CB 0.391 39.432 39.000 0.068 0.000 1.071 58 F HN 0.316 nan 8.300 nan 0.000 0.578 59 G N 0.911 109.822 108.800 0.185 0.000 3.377 59 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.304 59 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.304 59 G C -0.054 175.000 174.900 0.257 0.000 1.366 59 G CA 0.468 45.666 45.100 0.162 0.000 1.020 59 G HN 0.391 nan 8.290 nan 0.000 0.621 60 D N 0.222 120.760 120.400 0.230 0.000 2.525 60 D HA 0.491 5.126 4.640 -0.008 0.000 0.249 60 D C 1.170 177.587 176.300 0.196 0.000 1.072 60 D CA -0.095 54.062 54.000 0.262 0.000 1.067 60 D CB 1.183 42.111 40.800 0.213 0.000 1.282 60 D HN 0.506 nan 8.370 nan 0.000 0.587 61 K N -0.420 120.100 120.400 0.199 0.000 2.097 61 K HA -0.110 4.206 4.320 -0.008 0.000 0.206 61 K C 1.974 178.796 176.600 0.370 0.000 1.049 61 K CA 0.922 57.331 56.287 0.203 0.000 0.933 61 K CB 0.101 32.674 32.500 0.121 0.000 0.717 61 K HN 0.271 nan 8.250 nan 0.000 0.442 62 R N -0.591 120.121 120.500 0.353 0.000 2.115 62 R HA -0.057 4.279 4.340 -0.008 0.000 0.230 62 R C 2.321 178.739 176.300 0.196 0.000 1.111 62 R CA 1.090 57.331 56.100 0.235 0.000 0.976 62 R CB -0.240 30.093 30.300 0.055 0.000 0.870 62 R HN 0.352 nan 8.270 nan 0.000 0.445 63 G N 1.137 110.047 108.800 0.184 0.000 2.418 63 G HA2 -0.259 3.697 3.960 -0.008 0.000 0.217 63 G HA3 -0.259 3.697 3.960 -0.008 0.000 0.217 63 G C 1.284 176.301 174.900 0.195 0.000 1.158 63 G CA 0.377 45.581 45.100 0.174 0.000 0.771 63 G HN 0.214 nan 8.290 nan 0.000 0.545 64 L N -0.568 120.764 121.223 0.182 0.000 2.056 64 L HA 0.031 4.367 4.340 -0.008 0.000 0.207 64 L C 2.495 179.389 176.870 0.040 0.000 1.078 64 L CA 1.721 56.577 54.840 0.027 0.000 0.749 64 L CB -0.746 41.246 42.059 -0.112 0.000 0.901 64 L HN 0.348 nan 8.230 nan 0.000 0.433 65 Y N -0.026 120.215 120.300 -0.099 0.000 2.145 65 Y HA -0.233 4.312 4.550 -0.008 0.000 0.286 65 Y C 2.288 178.048 175.900 -0.233 0.000 1.145 65 Y CA 2.165 60.003 58.100 -0.436 0.000 1.148 65 Y CB -0.244 37.938 38.460 -0.463 0.000 0.981 65 Y HN 0.219 nan 8.280 nan 0.000 0.507 66 I N -1.054 119.476 120.570 -0.068 0.000 2.394 66 I HA -0.335 3.830 4.170 -0.008 0.000 0.251 66 I C 2.326 178.381 176.117 -0.103 0.000 1.136 66 I CA 0.982 62.218 61.300 -0.106 0.000 1.425 66 I CB -0.575 37.439 38.000 0.023 0.000 1.079 66 I HN 0.334 nan 8.210 nan 0.000 0.425 67 C N -0.010 119.278 119.300 -0.021 0.000 2.432 67 C HA -0.144 4.312 4.460 -0.008 0.000 0.280 67 C C 3.045 178.012 174.990 -0.038 0.000 1.353 67 C CA 0.387 59.423 59.018 0.029 0.000 1.766 67 C CB -1.192 26.660 27.740 0.187 0.000 1.924 67 C HN 0.621 nan 8.230 nan 0.000 0.509 68 C N 0.166 119.393 119.300 -0.122 0.000 2.457 68 C HA -0.010 4.445 4.460 -0.008 0.000 0.278 68 C C 2.600 177.477 174.990 -0.188 0.000 1.309 68 C CA 0.651 59.590 59.018 -0.131 0.000 1.735 68 C CB -1.357 26.322 27.740 -0.102 0.000 1.992 68 C HN 0.597 nan 8.230 nan 0.000 0.493 69 L N 0.649 121.694 121.223 -0.295 0.000 2.056 69 L HA -0.150 4.186 4.340 -0.008 0.000 0.207 69 L C 2.629 179.410 176.870 -0.148 0.000 1.078 69 L CA 1.571 56.261 54.840 -0.249 0.000 0.749 69 L CB -0.705 41.175 42.059 -0.299 0.000 0.901 69 L HN 0.434 nan 8.230 nan 0.000 0.433 70 E N -0.229 119.902 120.200 -0.115 0.000 2.110 70 E HA -0.270 4.075 4.350 -0.008 0.000 0.193 70 E C 2.007 178.560 176.600 -0.078 0.000 0.988 70 E CA 1.182 57.535 56.400 -0.077 0.000 0.804 70 E CB 0.038 29.712 29.700 -0.045 0.000 0.745 70 E HN 0.324 nan 8.360 nan 0.000 0.458 71 E N 1.028 121.183 120.200 -0.076 0.000 2.072 71 E HA -0.116 4.229 4.350 -0.008 0.000 0.191 71 E C 1.851 178.380 176.600 -0.118 0.000 0.985 71 E CA 1.256 57.609 56.400 -0.078 0.000 0.801 71 E CB -0.196 29.474 29.700 -0.049 0.000 0.750 71 E HN 0.217 nan 8.360 nan 0.000 0.452 72 A N 0.104 122.851 122.820 -0.122 0.000 1.908 72 A HA -0.155 4.161 4.320 -0.008 0.000 0.218 72 A C 2.461 179.942 177.584 -0.172 0.000 1.181 72 A CA 1.741 53.692 52.037 -0.142 0.000 0.627 72 A CB -0.768 18.160 19.000 -0.120 0.000 0.818 72 A HN 0.203 nan 8.150 nan 0.000 0.445 73 V N 1.005 120.833 119.914 -0.143 0.000 2.358 73 V HA -0.283 3.833 4.120 -0.008 0.000 0.246 73 V C 2.667 178.666 176.094 -0.158 0.000 1.047 73 V CA 2.314 64.531 62.300 -0.139 0.000 1.035 73 V CB -0.978 30.784 31.823 -0.102 0.000 0.658 73 V HN 0.849 nan 8.190 nan 0.000 0.452 74 R N 0.610 121.024 120.500 -0.143 0.000 2.189 74 R HA -0.050 4.286 4.340 -0.008 0.000 0.218 74 R C 2.193 178.372 176.300 -0.200 0.000 1.074 74 R CA 1.163 57.180 56.100 -0.138 0.000 0.991 74 R CB -0.470 29.770 30.300 -0.099 0.000 0.883 74 R HN 0.345 nan 8.270 nan 0.000 0.457 75 R N 0.603 120.927 120.500 -0.293 0.000 2.148 75 R HA 0.082 4.417 4.340 -0.008 0.000 0.223 75 R C 1.560 177.544 176.300 -0.526 0.000 1.088 75 R CA 1.029 56.804 56.100 -0.542 0.000 0.985 75 R CB -0.096 29.781 30.300 -0.705 0.000 0.880 75 R HN 0.283 nan 8.270 nan 0.000 0.451 76 L N 0.127 121.119 121.223 -0.385 0.000 2.607 76 L HA 0.171 4.507 4.340 -0.008 0.000 0.228 76 L C 0.807 177.536 176.870 -0.235 0.000 1.123 76 L CA -0.103 54.486 54.840 -0.419 0.000 0.890 76 L CB 0.156 41.839 42.059 -0.627 0.000 1.103 76 L HN -0.030 nan 8.230 nan 0.000 0.468 77 R N 2.758 123.160 120.500 -0.164 0.000 2.198 77 R HA 0.286 4.622 4.340 -0.008 0.000 0.339 77 R C -2.393 173.889 176.300 -0.030 0.000 1.020 77 R CA -1.704 54.343 56.100 -0.088 0.000 0.864 77 R CB 0.971 31.214 30.300 -0.095 0.000 1.105 77 R HN -0.148 nan 8.270 nan 0.000 0.463 78 P HA 0.121 nan 4.420 nan 0.000 0.271 78 P C -0.232 177.102 177.300 0.057 0.000 1.216 78 P CA 0.037 63.182 63.100 0.074 0.000 0.776 78 P CB 0.868 32.648 31.700 0.133 0.000 0.881 79 T N 0.986 115.572 114.554 0.055 0.000 2.813 79 T HA 0.359 4.705 4.350 -0.008 0.000 0.297 79 T C 1.566 176.297 174.700 0.052 0.000 1.036 79 T CA 0.221 62.347 62.100 0.043 0.000 1.044 79 T CB 0.091 68.983 68.868 0.039 0.000 0.993 79 T HN 0.349 nan 8.240 nan 0.000 0.535 80 A N 0.633 123.478 122.820 0.042 0.000 2.019 80 A HA 0.249 4.564 4.320 -0.008 0.000 0.219 80 A C 2.470 180.081 177.584 0.045 0.000 1.164 80 A CA 2.185 54.249 52.037 0.045 0.000 0.644 80 A CB -1.251 17.771 19.000 0.036 0.000 0.805 80 A HN 1.089 nan 8.150 nan 0.000 0.449 81 E N 0.644 120.869 120.200 0.041 0.000 2.106 81 E HA -0.091 4.254 4.350 -0.008 0.000 0.192 81 E C 1.111 177.736 176.600 0.043 0.000 0.984 81 E CA 1.155 57.577 56.400 0.037 0.000 0.806 81 E CB -0.488 29.232 29.700 0.033 0.000 0.750 81 E HN 0.872 nan 8.360 nan 0.000 0.458 85 L N 2.259 123.504 121.223 0.036 0.000 2.281 85 L HA 0.856 5.191 4.340 -0.008 0.000 0.285 85 L C 1.272 178.157 176.870 0.024 0.000 1.074 85 L CA 0.184 55.043 54.840 0.032 0.000 0.817 85 L CB 0.158 42.239 42.059 0.036 0.000 1.168 85 L HN 2.388 nan 8.230 nan 0.000 0.434 86 A N 2.956 125.788 122.820 0.020 0.000 1.840 86 A HA 0.373 4.688 4.320 -0.008 0.000 0.214 86 A C 1.859 179.451 177.584 0.012 0.000 1.198 86 A CA 1.406 53.452 52.037 0.015 0.000 0.608 86 A CB -0.701 18.306 19.000 0.012 0.000 0.839 86 A HN 2.128 nan 8.150 nan 0.000 0.443 87 S N -0.045 115.662 115.700 0.012 0.000 2.505 87 S HA 0.546 5.011 4.470 -0.008 0.000 0.276 87 S C 0.448 175.053 174.600 0.009 0.000 1.274 87 S CA 0.014 58.219 58.200 0.008 0.000 1.053 87 S CB 0.132 63.336 63.200 0.007 0.000 0.919 87 S HN 1.302 nan 8.310 nan 0.000 0.490 88 A N 3.900 126.722 122.820 0.004 0.000 3.029 88 A HA 0.512 4.828 4.320 -0.008 0.000 0.251 88 A C 0.030 177.610 177.584 -0.007 0.000 1.749 88 A CA -0.223 51.816 52.037 0.002 0.000 1.386 88 A CB -0.826 18.174 19.000 -0.001 0.000 1.043 88 A HN 0.730 nan 8.150 nan 0.000 0.638 89 V N 1.392 121.305 119.914 -0.002 0.000 2.448 89 V HA 0.234 4.349 4.120 -0.008 0.000 0.295 89 V C -1.612 174.482 176.094 -0.001 0.000 1.025 89 V CA -1.237 61.054 62.300 -0.014 0.000 0.859 89 V CB 1.757 33.574 31.823 -0.010 0.000 0.988 89 V HN 0.396 nan 8.190 nan 0.000 0.431 90 P HA -0.124 nan 4.420 nan 0.000 0.215 90 P C 1.637 179.052 177.300 0.192 0.000 1.153 90 P CA 1.048 64.139 63.100 -0.016 0.000 0.853 90 P CB 0.285 31.767 31.700 -0.363 0.000 0.788 91 V N 0.300 120.278 119.914 0.107 0.000 2.270 91 V HA -0.184 3.932 4.120 -0.008 0.000 0.245 91 V C 2.359 178.530 176.094 0.128 0.000 1.043 91 V CA 1.774 64.198 62.300 0.206 0.000 1.014 91 V CB -1.070 30.819 31.823 0.110 0.000 0.645 91 V HN 0.097 nan 8.190 nan 0.000 0.447 92 E N 0.622 120.864 120.200 0.069 0.000 2.204 92 E HA -0.099 4.246 4.350 -0.008 0.000 0.194 92 E C 2.278 178.908 176.600 0.050 0.000 0.989 92 E CA 1.219 57.646 56.400 0.046 0.000 0.824 92 E CB -0.553 29.162 29.700 0.026 0.000 0.756 92 E HN 0.620 nan 8.360 nan 0.000 0.477 93 G N 1.018 109.858 108.800 0.066 0.000 2.404 93 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.215 93 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.215 93 G C 1.824 176.761 174.900 0.061 0.000 1.174 93 G CA 0.748 45.887 45.100 0.064 0.000 0.780 93 G HN 0.189 nan 8.290 nan 0.000 0.537 94 V N 0.707 120.670 119.914 0.081 0.000 2.427 94 V HA -0.134 3.982 4.120 -0.008 0.000 0.248 94 V C 2.762 178.858 176.094 0.004 0.000 1.051 94 V CA 1.977 64.287 62.300 0.016 0.000 1.048 94 V CB -0.465 31.340 31.823 -0.030 0.000 0.666 94 V HN 0.391 nan 8.190 nan 0.000 0.456 95 R N 0.014 120.529 120.500 0.025 0.000 2.091 95 R HA -0.196 4.140 4.340 -0.008 0.000 0.238 95 R C 2.312 178.625 176.300 0.022 0.000 1.136 95 R CA 2.236 58.344 56.100 0.014 0.000 0.959 95 R CB -0.481 29.829 30.300 0.017 0.000 0.856 95 R HN 0.545 nan 8.270 nan 0.000 0.437 96 T N 1.681 116.255 114.554 0.032 0.000 2.746 96 T HA -0.095 4.251 4.350 -0.008 0.000 0.267 96 T C 1.831 176.567 174.700 0.060 0.000 1.039 96 T CA 1.279 63.403 62.100 0.041 0.000 1.142 96 T CB -0.072 68.820 68.868 0.039 0.000 0.866 96 T HN 0.136 nan 8.240 nan 0.000 0.444 97 I N 1.253 121.854 120.570 0.053 0.000 2.179 97 I HA -0.108 4.058 4.170 -0.008 0.000 0.242 97 I C 2.587 178.762 176.117 0.097 0.000 1.088 97 I CA 1.049 62.392 61.300 0.072 0.000 1.357 97 I CB -1.642 36.368 38.000 0.016 0.000 1.051 97 I HN 0.126 nan 8.210 nan 0.000 0.409 98 V N 1.056 121.003 119.914 0.054 0.000 2.287 98 V HA -0.258 3.857 4.120 -0.008 0.000 0.248 98 V C 2.489 178.668 176.094 0.142 0.000 1.053 98 V CA 1.816 64.160 62.300 0.074 0.000 1.027 98 V CB -0.760 31.066 31.823 0.005 0.000 0.646 98 V HN 0.422 nan 8.190 nan 0.000 0.447 99 E N 0.120 120.383 120.200 0.104 0.000 2.106 99 E HA -0.153 4.193 4.350 -0.008 0.000 0.192 99 E C 2.316 179.048 176.600 0.221 0.000 0.984 99 E CA 1.174 57.657 56.400 0.138 0.000 0.806 99 E CB -0.304 29.435 29.700 0.065 0.000 0.750 99 E HN 0.608 nan 8.360 nan 0.000 0.458 100 A N 0.928 123.858 122.820 0.183 0.000 1.877 100 A HA -0.137 4.179 4.320 -0.008 0.000 0.216 100 A C 2.494 180.247 177.584 0.282 0.000 1.186 100 A CA 1.134 53.293 52.037 0.204 0.000 0.620 100 A CB -0.614 nan 19.000 nan 0.000 0.822 100 A HN 0.104 nan 8.150 nan 0.000 0.443 101 V N -1.442 118.650 119.914 0.297 0.000 2.270 101 V HA -0.222 3.893 4.120 -0.008 0.000 0.245 101 V C 2.279 178.639 176.094 0.443 0.000 1.043 101 V CA 2.081 64.598 62.300 0.362 0.000 1.014 101 V CB -0.961 31.090 31.823 0.380 0.000 0.645 101 V HN 0.595 nan 8.190 nan 0.000 0.447 102 F N 0.620 120.711 119.950 0.235 0.000 2.126 102 F HA -0.251 4.271 4.527 -0.007 0.000 0.299 102 F C 2.496 178.448 175.800 0.253 0.000 1.096 102 F CA 2.306 60.424 58.000 0.197 0.000 1.255 102 F CB -0.364 38.699 39.000 0.103 0.000 0.997 102 F HN 0.320 nan 8.300 nan 0.000 0.479 103 H N 0.039 119.311 119.070 0.337 0.000 2.352 103 H HA -0.095 4.456 4.556 -0.008 0.000 0.299 103 H C 2.402 177.815 175.328 0.142 0.000 1.097 103 H CA 2.021 58.201 56.048 0.220 0.000 1.311 103 H CB -0.151 29.718 29.762 0.178 0.000 1.377 103 H HN 0.132 nan 8.280 nan 0.000 0.504 104 R N -0.949 119.619 120.500 0.114 0.000 2.115 104 R HA -0.141 4.194 4.340 -0.008 0.000 0.230 104 R C 1.903 178.181 176.300 -0.037 0.000 1.111 104 R CA 1.429 57.555 56.100 0.043 0.000 0.976 104 R CB -0.290 30.055 30.300 0.074 0.000 0.870 104 R HN 0.440 nan 8.270 nan 0.000 0.445 105 Y N -0.023 120.216 120.300 -0.102 0.000 2.242 105 Y HA -0.184 4.362 4.550 -0.007 0.000 0.291 105 Y C 2.377 178.145 175.900 -0.220 0.000 1.137 105 Y CA 0.982 58.980 58.100 -0.171 0.000 1.181 105 Y CB -0.244 38.041 38.460 -0.293 0.000 0.989 105 Y HN -0.195 nan 8.280 nan 0.000 0.527 106 V N -0.283 119.547 119.914 -0.141 0.000 2.358 106 V HA -0.257 3.858 4.120 -0.008 0.000 0.246 106 V C 2.101 178.078 176.094 -0.194 0.000 1.047 106 V CA 1.653 63.861 62.300 -0.153 0.000 1.035 106 V CB -0.479 31.295 31.823 -0.081 0.000 0.658 106 V HN 0.377 nan 8.190 nan 0.000 0.452 107 Q N -0.723 118.884 119.800 -0.322 0.000 2.311 107 Q HA -0.023 4.313 4.340 -0.008 0.000 0.203 107 Q C 0.672 176.330 176.000 -0.571 0.000 0.954 107 Q CA 0.940 56.473 55.803 -0.450 0.000 0.885 107 Q CB -0.031 28.360 28.738 -0.578 0.000 0.963 107 Q HN 0.716 nan 8.270 nan 0.000 0.471 108 H N 0.063 119.037 119.070 -0.160 0.000 2.317 108 H HA 0.181 4.732 4.556 -0.008 0.000 0.231 108 H C -1.648 173.605 175.328 -0.124 0.000 1.442 108 H CA -1.582 54.382 56.048 -0.139 0.000 1.336 108 H CB 1.099 30.759 29.762 -0.170 0.000 1.533 108 H HN 0.073 nan 8.280 nan 0.000 0.522 109 P HA -0.149 nan 4.420 nan 0.000 0.221 109 P C 1.537 178.837 177.300 0.000 0.000 1.150 109 P CA 0.937 64.028 63.100 -0.016 0.000 0.800 109 P CB 0.510 32.194 31.700 -0.028 0.000 0.787 110 E N 1.176 121.381 120.200 0.008 0.000 2.150 110 E HA -0.140 4.206 4.350 -0.008 0.000 0.193 110 E C 1.878 178.486 176.600 0.014 0.000 0.985 110 E CA 1.559 57.969 56.400 0.017 0.000 0.814 110 E CB -1.283 28.430 29.700 0.021 0.000 0.752 110 E HN 0.170 nan 8.360 nan 0.000 0.466 111 A N 1.473 124.294 122.820 0.001 0.000 1.968 111 A HA 0.000 4.316 4.320 -0.008 0.000 0.217 111 A C 2.576 180.127 177.584 -0.055 0.000 1.169 111 A CA 1.269 53.275 52.037 -0.052 0.000 0.638 111 A CB -0.538 18.390 19.000 -0.120 0.000 0.812 111 A HN 0.151 nan 8.150 nan 0.000 0.446 112 V N 0.532 120.425 119.914 -0.035 0.000 2.307 112 V HA -0.158 3.958 4.120 -0.008 0.000 0.245 112 V C 1.622 177.731 176.094 0.025 0.000 1.045 112 V CA 1.375 63.681 62.300 0.009 0.000 1.024 112 V CB -0.797 31.061 31.823 0.059 0.000 0.651 112 V HN 0.502 nan 8.190 nan 0.000 0.449 119 N N 1.018 119.682 118.700 -0.060 0.000 2.309 119 N HA -0.009 4.726 4.740 -0.008 0.000 0.182 119 N C 1.641 176.969 175.510 -0.304 0.000 1.018 119 N CA 1.097 54.100 53.050 -0.078 0.000 0.876 119 N CB 0.184 38.665 38.487 -0.009 0.000 0.972 119 N HN 0.277 nan 8.380 nan 0.000 0.434 120 L N 0.271 121.245 121.223 -0.416 0.000 2.046 120 L HA -0.022 4.314 4.340 -0.008 0.000 0.203 120 L C 0.434 176.780 176.870 -0.874 0.000 1.111 120 L CA 0.595 55.071 54.840 -0.607 0.000 0.769 120 L CB -0.299 41.336 42.059 -0.707 0.000 0.914 120 L HN 0.225 nan 8.230 nan 0.000 0.448 121 H N 0.450 119.169 119.070 -0.585 0.000 2.705 121 H HA 0.167 4.719 4.556 -0.007 0.000 0.291 121 H C -0.562 174.213 175.328 -0.922 0.000 1.085 121 H CA -0.504 55.062 56.048 -0.803 0.000 1.357 121 H CB 0.029 29.165 29.762 -1.043 0.000 1.419 121 H HN 0.284 nan 8.280 nan 0.000 0.462 122 H N 4.555 123.454 119.070 -0.286 0.000 3.195 122 H HA -0.046 4.505 4.556 -0.008 0.000 0.241 122 H C 0.246 175.468 175.328 -0.178 0.000 1.823 122 H CA -0.014 55.930 56.048 -0.173 0.000 1.466 122 H CB -0.400 29.302 29.762 -0.099 0.000 1.819 122 H HN 0.662 nan 8.280 nan 0.000 0.575 123 Y N 0.815 121.062 120.300 -0.089 0.000 2.224 123 Y HA -0.100 4.446 4.550 -0.007 0.000 0.289 123 Y C 2.524 178.202 175.900 -0.368 0.000 1.146 123 Y CA 1.351 59.203 58.100 -0.413 0.000 1.182 123 Y CB 0.052 37.941 38.460 -0.951 0.000 0.983 123 Y HN 0.500 nan 8.280 nan 0.000 0.524 124 G N -1.481 107.359 108.800 0.068 0.000 3.277 124 G HA2 0.030 3.985 3.960 -0.008 0.000 0.243 124 G HA3 0.030 3.985 3.960 -0.008 0.000 0.243 124 G C 0.364 175.302 174.900 0.063 0.000 1.107 124 G CA -0.276 44.877 45.100 0.088 0.000 0.771 124 G HN -0.029 nan 8.290 nan 0.000 0.544 125 K N -0.443 119.996 120.400 0.064 0.000 3.356 125 K HA -0.171 4.144 4.320 -0.008 0.000 0.270 125 K C 1.662 178.277 176.600 0.024 0.000 0.901 125 K CA 0.639 56.944 56.287 0.031 0.000 0.688 125 K CB -2.328 30.169 32.500 -0.006 0.000 1.460 125 K HN 0.330 nan 8.250 nan 0.000 0.458 126 V N -0.918 119.029 119.914 0.056 0.000 2.548 126 V HA -0.228 3.887 4.120 -0.008 0.000 0.249 126 V C 2.758 178.859 176.094 0.012 0.000 1.055 126 V CA 2.083 64.406 62.300 0.038 0.000 1.065 126 V CB -0.658 31.195 31.823 0.051 0.000 0.681 126 V HN 0.841 nan 8.190 nan 0.000 0.462 127 A N 0.521 123.341 122.820 -0.000 0.000 1.892 127 A HA -0.201 4.115 4.320 -0.008 0.000 0.218 127 A C 1.925 179.495 177.584 -0.023 0.000 1.188 127 A CA 2.118 54.143 52.037 -0.020 0.000 0.631 127 A CB -0.572 18.395 19.000 -0.054 0.000 0.822 127 A HN 0.673 nan 8.150 nan 0.000 0.447 128 E N -0.650 119.532 120.200 -0.030 0.000 2.354 128 E HA 0.646 4.991 4.350 -0.008 0.000 0.252 128 E C -0.077 176.515 176.600 -0.014 0.000 1.330 128 E CA 0.322 56.707 56.400 -0.024 0.000 1.658 128 E CB -0.779 28.901 29.700 -0.033 0.000 1.460 128 E HN 1.157 nan 8.360 nan 0.000 0.435 129 A N -0.570 122.245 122.820 -0.008 0.000 2.552 129 A HA 0.923 5.239 4.320 -0.008 0.000 0.288 129 A C 0.651 178.233 177.584 -0.003 0.000 1.193 129 A CA -0.055 51.980 52.037 -0.003 0.000 0.713 129 A CB 0.584 19.586 19.000 0.003 0.000 1.305 129 A HN 1.077 nan 8.150 nan 0.000 0.424 130 S N 0.763 116.462 115.700 -0.002 0.000 2.549 130 S HA 0.512 4.977 4.470 -0.008 0.000 0.286 130 S C -1.926 172.670 174.600 -0.006 0.000 1.314 130 S CA -0.756 57.442 58.200 -0.003 0.000 1.062 130 S CB -0.910 62.289 63.200 -0.002 0.000 0.865 130 S HN 0.464 nan 8.310 nan 0.000 0.498 131 P HA 0.153 nan 4.420 nan 0.000 0.265 131 P C 0.379 177.668 177.300 -0.018 0.000 1.193 131 P CA -0.316 62.776 63.100 -0.013 0.000 0.765 131 P CB 0.455 32.147 31.700 -0.013 0.000 0.823 132 L N 0.385 121.594 121.223 -0.025 0.000 2.141 132 L HA -0.042 4.294 4.340 -0.008 0.000 0.209 132 L C 1.194 178.042 176.870 -0.036 0.000 1.094 132 L CA 1.343 56.163 54.840 -0.034 0.000 0.763 132 L CB -0.248 41.783 42.059 -0.047 0.000 0.908 132 L HN 0.416 nan 8.230 nan 0.000 0.437 133 S N -1.717 113.960 115.700 -0.037 0.000 2.565 133 S HA 0.188 4.653 4.470 -0.008 0.000 0.269 133 S C -1.566 173.012 174.600 -0.036 0.000 1.153 133 S CA -0.871 57.305 58.200 -0.040 0.000 0.835 133 S CB 1.662 64.829 63.200 -0.054 0.000 1.122 133 S HN 0.060 nan 8.310 nan 0.000 0.462 134 D N 2.227 122.608 120.400 -0.031 0.000 2.453 134 D HA 0.259 4.894 4.640 -0.008 0.000 0.223 134 D C 0.500 176.779 176.300 -0.036 0.000 1.183 134 D CA -0.055 53.929 54.000 -0.027 0.000 0.933 134 D CB 0.634 41.424 40.800 -0.016 0.000 1.038 134 D HN 0.369 nan 8.370 nan 0.000 0.513 135 Q N 1.406 121.176 119.800 -0.049 0.000 2.282 135 Q HA 0.003 4.338 4.340 -0.008 0.000 0.205 135 Q C 1.418 177.383 176.000 -0.057 0.000 0.915 135 Q CA 0.042 55.798 55.803 -0.078 0.000 0.949 135 Q CB 0.189 28.856 28.738 -0.117 0.000 1.035 135 Q HN 0.516 nan 8.270 nan 0.000 0.484 136 S N -1.048 114.639 115.700 -0.021 0.000 2.461 136 S HA 0.028 4.493 4.470 -0.008 0.000 0.228 136 S C 1.928 176.541 174.600 0.023 0.000 1.005 136 S CA 0.578 58.781 58.200 0.006 0.000 0.942 136 S CB 0.096 63.302 63.200 0.010 0.000 0.776 136 S HN 0.328 nan 8.310 nan 0.000 0.514 137 A N 1.725 124.553 122.820 0.013 0.000 1.897 137 A HA 0.311 4.627 4.320 -0.008 0.000 0.215 137 A C 2.584 180.202 177.584 0.057 0.000 1.181 137 A CA 1.416 53.471 52.037 0.030 0.000 0.620 137 A CB -1.302 17.709 19.000 0.019 0.000 0.821 137 A HN 0.949 nan 8.150 nan 0.000 0.443 138 I N -1.120 119.474 120.570 0.039 0.000 2.439 138 I HA -0.088 4.077 4.170 -0.008 0.000 0.251 138 I C 2.552 178.828 176.117 0.265 0.000 1.139 138 I CA 2.608 63.968 61.300 0.101 0.000 1.438 138 I CB -1.942 36.023 38.000 -0.057 0.000 1.085 138 I HN 0.394 nan 8.210 nan 0.000 0.427 139 T N 0.913 115.580 114.554 0.189 0.000 2.857 139 T HA 0.050 4.396 4.350 -0.008 0.000 0.266 139 T C 2.437 177.259 174.700 0.204 0.000 1.048 139 T CA 2.006 64.292 62.100 0.310 0.000 1.139 139 T CB -0.663 68.309 68.868 0.174 0.000 0.874 139 T HN 0.910 nan 8.240 nan 0.000 0.455 140 L N 1.027 122.326 121.223 0.127 0.000 2.131 140 L HA 0.077 4.412 4.340 -0.008 0.000 0.210 140 L C 2.464 179.388 176.870 0.089 0.000 1.092 140 L CA 2.420 57.315 54.840 0.090 0.000 0.759 140 L CB -1.703 40.394 42.059 0.064 0.000 0.903 140 L HN 0.408 nan 8.230 nan 0.000 0.435 141 Q N -1.266 118.599 119.800 0.108 0.000 2.083 141 Q HA -0.138 4.198 4.340 -0.008 0.000 0.198 141 Q C 2.254 178.303 176.000 0.082 0.000 0.969 141 Q CA 1.422 57.281 55.803 0.093 0.000 0.838 141 Q CB -0.008 28.791 28.738 0.102 0.000 0.900 141 Q HN 0.666 nan 8.270 nan 0.000 0.436 142 L N 1.075 122.356 121.223 0.098 0.000 2.141 142 L HA -0.130 4.205 4.340 -0.008 0.000 0.209 142 L C 1.539 178.405 176.870 -0.006 0.000 1.094 142 L CA 1.752 56.587 54.840 -0.007 0.000 0.763 142 L CB -0.346 41.598 42.059 -0.192 0.000 0.908 142 L HN 0.196 nan 8.230 nan 0.000 0.437 143 D N -0.196 120.229 120.400 0.042 0.000 2.178 143 D HA -0.183 4.453 4.640 -0.008 0.000 0.201 143 D C 2.363 178.688 176.300 0.042 0.000 0.980 143 D CA 1.476 55.500 54.000 0.039 0.000 0.842 143 D CB 0.215 41.050 40.800 0.058 0.000 0.948 143 D HN 0.454 nan 8.370 nan 0.000 0.472 144 R N 0.672 121.201 120.500 0.048 0.000 2.073 144 R HA -0.034 4.302 4.340 -0.008 0.000 0.229 144 R C 2.205 178.538 176.300 0.056 0.000 1.120 144 R CA 0.957 57.086 56.100 0.047 0.000 0.967 144 R CB -1.373 28.954 30.300 0.045 0.000 0.862 144 R HN 0.167 nan 8.270 nan 0.000 0.436 145 L N 0.414 121.674 121.223 0.061 0.000 2.056 145 L HA 0.173 4.509 4.340 -0.008 0.000 0.207 145 L C 1.191 178.161 176.870 0.166 0.000 1.078 145 L CA 1.133 56.028 54.840 0.092 0.000 0.749 145 L CB -0.312 41.792 42.059 0.075 0.000 0.901 145 L HN 0.414 nan 8.230 nan 0.000 0.433 149 G N -0.992 107.783 108.800 -0.041 0.000 2.422 149 G HA2 -0.156 3.800 3.960 -0.008 0.000 0.218 149 G HA3 -0.156 3.800 3.960 -0.008 0.000 0.218 149 G C 1.312 176.083 174.900 -0.216 0.000 1.140 149 G CA 1.353 46.241 45.100 -0.354 0.000 0.775 149 G HN 0.803 nan 8.290 nan 0.000 0.545 150 Q N 0.130 119.953 119.800 0.037 0.000 2.079 150 Q HA -0.122 4.214 4.340 -0.008 0.000 0.200 150 Q C 1.782 177.775 176.000 -0.012 0.000 0.974 150 Q CA 1.602 57.434 55.803 0.048 0.000 0.840 150 Q CB -0.042 28.744 28.738 0.081 0.000 0.898 150 Q HN 0.322 nan 8.270 nan 0.000 0.430 151 D N -0.033 120.356 120.400 -0.018 0.000 2.224 151 D HA -0.068 4.567 4.640 -0.008 0.000 0.205 151 D C 1.299 177.570 176.300 -0.049 0.000 0.965 151 D CA 1.117 55.102 54.000 -0.026 0.000 0.852 151 D CB -0.058 40.732 40.800 -0.017 0.000 0.947 151 D HN 0.372 nan 8.370 nan 0.000 0.494 152 A N -0.217 122.553 122.820 -0.083 0.000 2.208 152 A HA 0.390 4.706 4.320 -0.008 0.000 0.209 152 A C 1.839 179.357 177.584 -0.110 0.000 1.161 152 A CA 1.065 53.040 52.037 -0.103 0.000 0.782 152 A CB -0.262 18.652 19.000 -0.143 0.000 0.816 152 A HN 0.238 nan 8.150 nan 0.000 0.477 153 G N -2.062 106.677 108.800 -0.102 0.000 2.159 153 G HA2 -0.126 3.830 3.960 -0.008 0.000 0.256 153 G HA3 -0.126 3.830 3.960 -0.008 0.000 0.256 153 G C 1.085 175.916 174.900 -0.116 0.000 0.977 153 G CA 0.979 46.030 45.100 -0.082 0.000 0.652 153 G HN 1.352 nan 8.290 nan 0.000 0.531 154 A N -0.918 121.762 122.820 -0.234 0.000 1.903 154 A HA 0.638 4.953 4.320 -0.008 0.000 0.213 154 A C 0.766 178.216 177.584 -0.223 0.000 1.185 154 A CA 1.204 53.031 52.037 -0.352 0.000 0.628 154 A CB -0.013 18.570 19.000 -0.695 0.000 0.830 154 A HN 0.622 nan 8.150 nan 0.000 0.446 155 F N -0.231 119.694 119.950 -0.041 0.000 2.523 155 F HA 0.565 5.087 4.527 -0.008 0.000 0.329 155 F C 0.688 176.450 175.800 -0.063 0.000 1.061 155 F CA -1.652 56.312 58.000 -0.059 0.000 0.967 155 F CB 1.089 40.050 39.000 -0.066 0.000 1.218 155 F HN 0.196 nan 8.300 nan 0.000 0.480 156 R N 1.594 122.166 120.500 0.119 0.000 2.457 156 R HA 0.635 4.970 4.340 -0.008 0.000 0.284 156 R C -2.796 173.504 176.300 -0.000 0.000 1.024 156 R CA -1.642 54.473 56.100 0.025 0.000 1.025 156 R CB 0.071 30.358 30.300 -0.021 0.000 1.063 156 R HN 0.301 nan 8.270 nan 0.000 0.493 157 P HA 0.155 nan 4.420 nan 0.000 0.274 157 P C 0.271 177.553 177.300 -0.031 0.000 1.246 157 P CA 0.180 63.274 63.100 -0.011 0.000 0.795 157 P CB 0.903 32.599 31.700 -0.007 0.000 1.006 158 G N -0.253 108.533 108.800 -0.023 0.000 2.179 158 G HA2 -0.151 3.805 3.960 -0.008 0.000 0.220 158 G HA3 -0.151 3.805 3.960 -0.008 0.000 0.220 158 G C -0.129 174.804 174.900 0.056 0.000 0.990 158 G CA -0.215 44.867 45.100 -0.028 0.000 0.646 158 G HN 0.480 nan 8.290 nan 0.000 0.517 159 I N 2.534 123.121 120.570 0.028 0.000 2.389 159 I HA 0.522 4.688 4.170 -0.008 0.000 0.288 159 I C 0.722 176.854 176.117 0.025 0.000 0.999 159 I CA -0.534 60.796 61.300 0.050 0.000 1.129 159 I CB 1.918 39.797 38.000 -0.200 0.000 1.288 159 I HN 0.276 nan 8.210 nan 0.000 0.444 160 S N 4.381 120.128 115.700 0.078 0.000 2.713 160 S HA 0.597 5.062 4.470 -0.008 0.000 0.283 160 S C 1.137 175.751 174.600 0.023 0.000 1.161 160 S CA -0.172 58.059 58.200 0.052 0.000 0.999 160 S CB 1.851 65.101 63.200 0.082 0.000 1.039 160 S HN 0.692 nan 8.310 nan 0.000 0.548 161 A N 0.268 123.100 122.820 0.021 0.000 1.972 161 A HA -0.092 4.224 4.320 -0.008 0.000 0.219 161 A C 2.190 179.835 177.584 0.101 0.000 1.169 161 A CA 1.866 53.886 52.037 -0.028 0.000 0.635 161 A CB -1.157 17.875 19.000 0.053 0.000 0.810 161 A HN 0.830 nan 8.150 nan 0.000 0.446 162 Q N 0.224 120.139 119.800 0.191 0.000 2.119 162 Q HA -0.141 4.194 4.340 -0.008 0.000 0.201 162 Q C 1.242 177.348 176.000 0.177 0.000 0.972 162 Q CA 1.902 57.848 55.803 0.238 0.000 0.847 162 Q CB -0.236 28.600 28.738 0.164 0.000 0.903 162 Q HN 0.633 nan 8.270 nan 0.000 0.433 163 D N -0.996 119.482 120.400 0.130 0.000 2.117 163 D HA -0.123 4.512 4.640 -0.008 0.000 0.197 163 D C 1.846 178.185 176.300 0.065 0.000 0.987 163 D CA 1.290 55.360 54.000 0.116 0.000 0.829 163 D CB -0.218 40.693 40.800 0.184 0.000 0.961 163 D HN 0.150 nan 8.370 nan 0.000 0.460 164 V N 0.693 120.613 119.914 0.010 0.000 2.295 164 V HA -0.223 3.893 4.120 -0.008 0.000 0.246 164 V C 2.198 178.256 176.094 -0.061 0.000 1.049 164 V CA 1.258 63.510 62.300 -0.079 0.000 1.024 164 V CB -0.591 31.094 31.823 -0.231 0.000 0.648 164 V HN 0.033 nan 8.190 nan 0.000 0.447 165 F N 0.977 120.936 119.950 0.015 0.000 2.134 165 F HA -0.165 4.358 4.527 -0.007 0.000 0.299 165 F C 2.624 178.422 175.800 -0.003 0.000 1.097 165 F CA 1.926 59.937 58.000 0.018 0.000 1.264 165 F CB -1.372 37.651 39.000 0.038 0.000 1.001 165 F HN 0.094 nan 8.300 nan 0.000 0.479 166 T N 0.482 115.143 114.554 0.179 0.000 2.746 166 T HA -0.193 4.152 4.350 -0.008 0.000 0.267 166 T C 2.018 176.720 174.700 0.003 0.000 1.039 166 T CA 1.277 63.423 62.100 0.076 0.000 1.142 166 T CB -0.605 68.298 68.868 0.057 0.000 0.866 166 T HN 0.098 nan 8.240 nan 0.000 0.444 167 L N 1.020 122.221 121.223 -0.037 0.000 2.046 167 L HA 0.041 4.376 4.340 -0.008 0.000 0.208 167 L C 2.098 178.928 176.870 -0.067 0.000 1.077 167 L CA 1.493 56.267 54.840 -0.109 0.000 0.747 167 L CB -0.635 41.314 42.059 -0.183 0.000 0.896 167 L HN 0.285 nan 8.230 nan 0.000 0.432 168 I N -0.594 119.967 120.570 -0.014 0.000 2.142 168 I HA -0.273 3.892 4.170 -0.008 0.000 0.240 168 I C 2.602 178.681 176.117 -0.064 0.000 1.078 168 I CA 1.214 62.523 61.300 0.015 0.000 1.343 168 I CB -0.796 37.254 38.000 0.084 0.000 1.046 168 I HN 0.317 nan 8.210 nan 0.000 0.405 169 A N 0.340 123.102 122.820 -0.097 0.000 1.902 169 A HA -0.203 4.112 4.320 -0.008 0.000 0.217 169 A C 2.499 179.983 177.584 -0.166 0.000 1.181 169 A CA 2.222 54.108 52.037 -0.252 0.000 0.623 169 A CB -0.819 18.140 19.000 -0.069 0.000 0.818 169 A HN 0.397 nan 8.150 nan 0.000 0.443 170 S N -0.032 115.627 115.700 -0.068 0.000 2.365 170 S HA -0.187 4.279 4.470 -0.008 0.000 0.225 170 S C 1.806 176.405 174.600 -0.001 0.000 1.039 170 S CA 1.783 59.964 58.200 -0.032 0.000 1.033 170 S CB -0.538 62.624 63.200 -0.062 0.000 0.887 170 S HN 0.565 nan 8.310 nan 0.000 0.447 171 I N 1.473 122.037 120.570 -0.010 0.000 2.233 171 I HA -0.133 4.032 4.170 -0.008 0.000 0.243 171 I C 2.715 178.912 176.117 0.132 0.000 1.093 171 I CA 1.022 62.366 61.300 0.073 0.000 1.380 171 I CB -0.534 37.514 38.000 0.080 0.000 1.067 171 I HN 0.258 nan 8.210 nan 0.000 0.413 172 A N 0.497 123.301 122.820 -0.028 0.000 1.933 172 A HA -0.133 4.182 4.320 -0.008 0.000 0.218 172 A C 2.414 179.859 177.584 -0.232 0.000 1.175 172 A CA 1.769 53.583 52.037 -0.371 0.000 0.628 172 A CB -0.864 17.600 19.000 -0.893 0.000 0.814 172 A HN 0.251 nan 8.150 nan 0.000 0.444 173 V N -1.649 118.183 119.914 -0.137 0.000 2.407 173 V HA -0.156 3.959 4.120 -0.008 0.000 0.245 173 V C 2.221 178.354 176.094 0.066 0.000 1.041 173 V CA 1.699 64.008 62.300 0.016 0.000 1.040 173 V CB -0.936 30.919 31.823 0.053 0.000 0.671 173 V HN 0.600 nan 8.190 nan 0.000 0.455 174 F N 1.513 121.445 119.950 -0.030 0.000 2.161 174 F HA -0.232 4.290 4.527 -0.007 0.000 0.300 174 F C 2.634 178.438 175.800 0.006 0.000 1.089 174 F CA 2.190 60.186 58.000 -0.007 0.000 1.282 174 F CB -0.241 38.753 39.000 -0.010 0.000 1.010 174 F HN -0.027 nan 8.300 nan 0.000 0.485 175 R N 0.470 121.052 120.500 0.136 0.000 2.105 175 R HA -0.190 4.146 4.340 -0.008 0.000 0.239 175 R C 1.967 178.244 176.300 -0.038 0.000 1.135 175 R CA 2.285 58.424 56.100 0.065 0.000 0.967 175 R CB -0.411 29.952 30.300 0.106 0.000 0.861 175 R HN 0.456 nan 8.270 nan 0.000 0.442 176 I N 1.075 121.617 120.570 -0.047 0.000 2.512 176 I HA -0.143 4.023 4.170 -0.008 0.000 0.247 176 I C 1.763 177.831 176.117 -0.082 0.000 1.094 176 I CA 0.670 61.941 61.300 -0.048 0.000 1.427 176 I CB -0.485 37.507 38.000 -0.012 0.000 1.149 176 I HN 0.229 nan 8.210 nan 0.000 0.438 177 N N 0.139 118.783 118.700 -0.093 0.000 2.512 177 N HA -0.075 4.660 4.740 -0.008 0.000 0.183 177 N C 0.873 176.267 175.510 -0.192 0.000 1.073 177 N CA 0.831 53.821 53.050 -0.100 0.000 0.911 177 N CB -0.079 38.378 38.487 -0.049 0.000 0.964 177 N HN 0.078 nan 8.380 nan 0.000 0.447 178 S N -0.442 115.039 115.700 -0.365 0.000 2.843 178 S HA 0.242 4.707 4.470 -0.008 0.000 0.249 178 S C 1.092 175.473 174.600 -0.366 0.000 1.047 178 S CA -0.724 57.181 58.200 -0.492 0.000 1.042 178 S CB 0.651 63.188 63.200 -1.104 0.000 0.936 178 S HN 0.253 nan 8.310 nan 0.000 0.531 179 R N 1.949 122.322 120.500 -0.212 0.000 2.066 179 R HA -0.005 4.331 4.340 -0.008 0.000 0.232 179 R C 1.571 177.834 176.300 -0.061 0.000 1.131 179 R CA 1.733 57.767 56.100 -0.110 0.000 0.955 179 R CB -0.539 29.722 30.300 -0.065 0.000 0.851 179 R HN 0.331 nan 8.270 nan 0.000 0.432 180 S N 0.049 115.714 115.700 -0.058 0.000 2.355 180 S HA -0.118 4.348 4.470 -0.008 0.000 0.222 180 S C 1.965 176.552 174.600 -0.022 0.000 1.031 180 S CA 1.930 60.112 58.200 -0.031 0.000 0.993 180 S CB -0.388 62.795 63.200 -0.028 0.000 0.859 180 S HN 0.681 nan 8.310 nan 0.000 0.453 181 T N 0.259 114.794 114.554 -0.032 0.000 2.821 181 T HA -0.080 4.266 4.350 -0.008 0.000 0.267 181 T C 1.846 176.565 174.700 0.032 0.000 1.046 181 T CA 1.720 63.813 62.100 -0.011 0.000 1.139 181 T CB -1.053 67.809 68.868 -0.010 0.000 0.871 181 T HN 0.293 nan 8.240 nan 0.000 0.454 182 T N 2.244 116.837 114.554 0.066 0.000 2.746 182 T HA 0.045 4.390 4.350 -0.008 0.000 0.267 182 T C 1.754 176.560 174.700 0.176 0.000 1.039 182 T CA 1.138 63.367 62.100 0.216 0.000 1.142 182 T CB -0.521 68.440 68.868 0.154 0.000 0.866 182 T HN 0.199 nan 8.240 nan 0.000 0.444 183 L N 2.050 123.318 121.223 0.076 0.000 2.141 183 L HA 0.029 4.365 4.340 -0.008 0.000 0.209 183 L C 2.074 178.960 176.870 0.027 0.000 1.094 183 L CA 1.513 56.386 54.840 0.054 0.000 0.763 183 L CB -0.730 41.345 42.059 0.026 0.000 0.908 183 L HN 0.247 nan 8.230 nan 0.000 0.437 184 N N -0.639 118.060 118.700 -0.001 0.000 2.207 184 N HA -0.129 4.606 4.740 -0.008 0.000 0.182 184 N C 1.850 177.305 175.510 -0.093 0.000 1.020 184 N CA 1.348 54.376 53.050 -0.036 0.000 0.858 184 N CB 0.045 38.509 38.487 -0.039 0.000 0.991 184 N HN 0.432 nan 8.380 nan 0.000 0.427 185 L N -0.713 120.406 121.223 -0.172 0.000 2.209 185 L HA -0.018 4.317 4.340 -0.008 0.000 0.207 185 L C 1.077 177.597 176.870 -0.584 0.000 1.094 185 L CA 0.763 55.330 54.840 -0.455 0.000 0.790 185 L CB -0.101 41.529 42.059 -0.714 0.000 0.932 185 L HN 0.178 nan 8.230 nan 0.000 0.447 186 Y N -1.324 118.990 120.300 0.023 0.000 2.471 186 Y HA 0.372 4.918 4.550 -0.008 0.000 0.249 186 Y C 1.566 177.479 175.900 0.021 0.000 1.116 186 Y CA -0.001 58.115 58.100 0.026 0.000 1.240 186 Y CB 0.420 38.903 38.460 0.038 0.000 1.251 186 Y HN 0.076 nan 8.280 nan 0.000 0.527 187 G N 1.728 110.599 108.800 0.120 0.000 2.221 187 G HA2 -0.295 3.661 3.960 -0.008 0.000 0.265 187 G HA3 -0.295 3.661 3.960 -0.008 0.000 0.265 187 G C -0.254 174.699 174.900 0.089 0.000 1.041 187 G CA 0.300 45.447 45.100 0.079 0.000 0.807 187 G HN 0.356 nan 8.290 nan 0.000 0.502 188 I N 0.472 121.110 120.570 0.115 0.000 2.410 188 I HA 0.316 4.481 4.170 -0.008 0.000 0.286 188 I C -0.022 176.140 176.117 0.074 0.000 1.009 188 I CA -0.938 60.417 61.300 0.092 0.000 1.111 188 I CB 1.511 39.570 38.000 0.100 0.000 1.262 188 I HN 0.073 nan 8.210 nan 0.000 0.443 193 G N 0.003 108.827 108.800 0.040 0.000 2.586 193 G HA2 -0.336 3.620 3.960 -0.008 0.000 0.218 193 G HA3 -0.336 3.620 3.960 -0.008 0.000 0.218 193 G C 0.564 175.492 174.900 0.047 0.000 1.216 193 G CA 1.701 46.828 45.100 0.044 0.000 0.786 193 G HN 0.735 nan 8.290 nan 0.000 0.583 194 D N 0.711 121.133 120.400 0.037 0.000 2.123 194 D HA -0.088 4.547 4.640 -0.008 0.000 0.196 194 D C 2.369 178.691 176.300 0.038 0.000 0.992 194 D CA 0.888 54.907 54.000 0.032 0.000 0.833 194 D CB -0.277 40.538 40.800 0.025 0.000 0.954 194 D HN 0.195 nan 8.370 nan 0.000 0.455 195 N N -0.272 118.456 118.700 0.048 0.000 2.354 195 N HA -0.045 4.690 4.740 -0.008 0.000 0.179 195 N C 1.636 177.199 175.510 0.089 0.000 1.021 195 N CA 0.737 53.822 53.050 0.059 0.000 0.887 195 N CB -0.239 38.285 38.487 0.061 0.000 0.974 195 N HN 0.162 nan 8.380 nan 0.000 0.437 196 T N 0.533 115.150 114.554 0.105 0.000 2.821 196 T HA -0.134 4.212 4.350 -0.008 0.000 0.267 196 T C 1.478 176.275 174.700 0.161 0.000 1.046 196 T CA 1.279 63.483 62.100 0.173 0.000 1.139 196 T CB -0.213 68.746 68.868 0.151 0.000 0.871 196 T HN 0.325 nan 8.240 nan 0.000 0.454 197 D N 0.701 121.150 120.400 0.081 0.000 2.123 197 D HA 0.061 4.696 4.640 -0.008 0.000 0.200 197 D C 1.387 177.668 176.300 -0.031 0.000 0.976 197 D CA 0.788 54.804 54.000 0.026 0.000 0.831 197 D CB -0.330 40.484 40.800 0.023 0.000 0.974 197 D HN 0.371 nan 8.370 nan 0.000 0.469 204 V N 1.647 121.467 119.914 -0.157 0.000 2.244 204 V HA -0.185 3.931 4.120 -0.008 0.000 0.244 204 V C 2.111 178.163 176.094 -0.071 0.000 1.042 204 V CA 2.616 64.857 62.300 -0.099 0.000 1.006 204 V CB -0.706 31.059 31.823 -0.097 0.000 0.641 204 V HN 0.550 nan 8.190 nan 0.000 0.446 205 D N -0.170 120.185 120.400 -0.074 0.000 2.144 205 D HA -0.129 4.506 4.640 -0.008 0.000 0.199 205 D C 2.259 178.533 176.300 -0.044 0.000 0.984 205 D CA 1.731 55.701 54.000 -0.050 0.000 0.834 205 D CB -0.454 40.315 40.800 -0.051 0.000 0.955 205 D HN 0.384 nan 8.370 nan 0.000 0.465 206 T N 0.470 114.984 114.554 -0.067 0.000 2.708 206 T HA -0.085 4.261 4.350 -0.008 0.000 0.266 206 T C 2.257 176.932 174.700 -0.041 0.000 1.037 206 T CA 0.772 62.828 62.100 -0.075 0.000 1.146 206 T CB -0.302 68.494 68.868 -0.120 0.000 0.865 206 T HN -0.034 nan 8.240 nan 0.000 0.435 207 V N 1.550 121.437 119.914 -0.046 0.000 2.295 207 V HA -0.114 4.002 4.120 -0.008 0.000 0.246 207 V C 2.504 178.595 176.094 -0.005 0.000 1.049 207 V CA 1.524 63.815 62.300 -0.014 0.000 1.024 207 V CB -0.667 31.119 31.823 -0.062 0.000 0.648 207 V HN 0.429 nan 8.190 nan 0.000 0.447 208 L N -0.018 121.193 121.223 -0.020 0.000 2.083 208 L HA -0.141 4.194 4.340 -0.008 0.000 0.209 208 L C 2.701 179.593 176.870 0.036 0.000 1.083 208 L CA 1.526 56.367 54.840 0.000 0.000 0.752 208 L CB -0.788 41.285 42.059 0.023 0.000 0.899 208 L HN 0.366 nan 8.230 nan 0.000 0.433 209 A N -0.277 122.568 122.820 0.042 0.000 1.930 209 A HA -0.244 4.072 4.320 -0.008 0.000 0.217 209 A C 2.152 179.799 177.584 0.106 0.000 1.175 209 A CA 1.249 53.322 52.037 0.059 0.000 0.627 209 A CB -0.729 18.294 19.000 0.038 0.000 0.815 209 A HN 0.381 nan 8.150 nan 0.000 0.443 210 F N 0.614 120.519 119.950 -0.076 0.000 2.134 210 F HA -0.094 4.428 4.527 -0.008 0.000 0.299 210 F C 1.801 177.554 175.800 -0.078 0.000 1.097 210 F CA 1.464 59.408 58.000 -0.093 0.000 1.264 210 F CB -0.325 38.584 39.000 -0.153 0.000 1.001 210 F HN 0.133 nan 8.300 nan 0.000 0.479 211 L N -0.526 120.611 121.223 -0.143 0.000 2.179 211 L HA -0.082 4.254 4.340 -0.008 0.000 0.208 211 L C 1.855 178.720 176.870 -0.009 0.000 1.096 211 L CA 1.534 56.214 54.840 -0.267 0.000 0.779 211 L CB -0.796 40.930 42.059 -0.555 0.000 0.922 211 L HN 0.256 nan 8.230 nan 0.000 0.443 212 T N -4.439 110.157 114.554 0.070 0.000 3.223 212 T HA 0.123 4.468 4.350 -0.008 0.000 0.259 212 T C 0.579 175.311 174.700 0.054 0.000 1.015 212 T CA -0.321 61.848 62.100 0.114 0.000 0.908 212 T CB 0.147 69.098 68.868 0.139 0.000 1.054 212 T HN 0.031 nan 8.240 nan 0.000 0.567 213 S N 1.135 116.851 115.700 0.026 0.000 2.564 213 S HA 0.226 4.692 4.470 -0.008 0.000 0.278 213 S C 1.058 175.671 174.600 0.022 0.000 1.333 213 S CA -0.641 57.578 58.200 0.031 0.000 1.048 213 S CB 0.339 63.567 63.200 0.045 0.000 0.900 213 S HN 0.497 nan 8.310 nan 0.000 0.505 214 N N 2.332 121.046 118.700 0.024 0.000 2.280 214 N HA 0.101 4.837 4.740 -0.008 0.000 0.192 214 N C 0.539 176.060 175.510 0.019 0.000 1.109 214 N CA 0.072 53.132 53.050 0.017 0.000 0.855 214 N CB 0.092 38.587 38.487 0.014 0.000 0.974 214 N HN 0.649 nan 8.380 nan 0.000 0.482 215 L N 1.280 122.520 121.223 0.028 0.000 2.439 215 L HA 0.528 4.864 4.340 -0.008 0.000 0.269 215 L C 1.077 177.965 176.870 0.031 0.000 1.179 215 L CA -0.480 54.380 54.840 0.033 0.000 0.828 215 L CB -1.051 41.036 42.059 0.047 0.000 1.106 215 L HN 0.278 nan 8.230 nan 0.000 0.467 216 K N 2.188 122.603 120.400 0.026 0.000 2.379 216 K HA 0.573 4.889 4.320 -0.008 0.000 0.284 216 K C 0.333 176.951 176.600 0.029 0.000 1.044 216 K CA 0.444 56.743 56.287 0.020 0.000 0.974 216 K CB -0.047 32.461 32.500 0.013 0.000 0.962 216 K HN 1.156 nan 8.250 nan 0.000 0.474 217 S N -0.047 115.665 115.700 0.020 0.000 2.677 217 S HA 0.804 5.269 4.470 -0.008 0.000 0.304 217 S C 0.111 174.700 174.600 -0.018 0.000 1.108 217 S CA -0.264 57.949 58.200 0.022 0.000 0.944 217 S CB 1.804 65.026 63.200 0.037 0.000 1.127 217 S HN 1.137 nan 8.310 nan 0.000 0.511 218 A N 0.457 123.247 122.820 -0.050 0.000 2.448 218 A HA 0.450 4.766 4.320 -0.008 0.000 0.239 218 A C 1.118 178.653 177.584 -0.081 0.000 1.080 218 A CA 0.411 52.405 52.037 -0.071 0.000 0.779 218 A CB -0.792 18.145 19.000 -0.104 0.000 1.026 218 A HN 0.979 nan 8.150 nan 0.000 0.499 219 D N 0.691 121.053 120.400 -0.063 0.000 2.378 219 D HA 0.111 4.747 4.640 -0.008 0.000 0.227 219 D C 0.443 176.702 176.300 -0.069 0.000 1.012 219 D CA 0.661 54.629 54.000 -0.055 0.000 0.905 219 D CB -0.224 40.554 40.800 -0.037 0.000 0.895 219 D HN 0.604 nan 8.370 nan 0.000 0.532 220 E N 1.198 121.336 120.200 -0.104 0.000 2.392 220 E HA 0.167 4.512 4.350 -0.008 0.000 0.264 220 E C 0.350 176.878 176.600 -0.120 0.000 1.024 220 E CA 0.030 56.360 56.400 -0.116 0.000 0.903 220 E CB 1.383 30.985 29.700 -0.163 0.000 0.963 220 E HN 0.603 nan 8.360 nan 0.000 0.432 221 D N -0.003 120.351 120.400 -0.076 0.000 2.340 221 D HA 0.004 4.640 4.640 -0.008 0.000 0.220 221 D C 0.286 176.565 176.300 -0.036 0.000 1.039 221 D CA 0.000 53.970 54.000 -0.050 0.000 0.866 221 D CB 0.420 41.206 40.800 -0.024 0.000 0.913 221 D HN 0.096 nan 8.370 nan 0.000 0.523 222 S N -1.957 113.707 115.700 -0.060 0.000 2.537 222 S HA 0.340 4.806 4.470 -0.008 0.000 0.271 222 S C -0.709 173.867 174.600 -0.039 0.000 1.148 222 S CA -0.721 57.485 58.200 0.010 0.000 0.868 222 S CB 0.400 63.629 63.200 0.047 0.000 1.115 222 S HN -0.060 nan 8.310 nan 0.000 0.461 223 Y N 2.155 122.489 120.300 0.057 0.000 2.231 223 Y HA 0.395 4.941 4.550 -0.008 0.000 0.294 223 Y C 0.801 176.731 175.900 0.050 0.000 1.120 223 Y CA 0.735 58.877 58.100 0.070 0.000 1.141 223 Y CB 0.196 38.727 38.460 0.118 0.000 1.022 223 Y HN 0.397 nan 8.280 nan 0.000 0.523 224 L N 0.785 122.133 121.223 0.209 0.000 2.309 224 L HA 0.385 4.721 4.340 -0.008 0.000 0.282 224 L C 0.004 176.925 176.870 0.085 0.000 1.036 224 L CA -0.676 54.239 54.840 0.124 0.000 0.806 224 L CB 1.364 43.493 42.059 0.115 0.000 1.220 224 L HN -0.019 nan 8.230 nan 0.000 0.429 225 S N 2.485 118.219 115.700 0.058 0.000 2.638 225 S HA 0.839 5.305 4.470 -0.008 0.000 0.302 225 S C -0.697 173.924 174.600 0.035 0.000 1.096 225 S CA -1.044 57.180 58.200 0.040 0.000 0.953 225 S CB 2.118 65.333 63.200 0.025 0.000 1.107 225 S HN 0.703 nan 8.310 nan 0.000 0.503 226 R N 0.685 121.202 120.500 0.028 0.000 2.500 226 R HA 0.665 5.001 4.340 -0.008 0.000 0.299 226 R C -2.595 173.715 176.300 0.016 0.000 1.038 226 R CA -1.200 54.914 56.100 0.023 0.000 0.903 226 R CB -0.047 30.269 30.300 0.026 0.000 1.177 226 R HN 0.618 nan 8.270 nan 0.000 0.455 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.105 63.100 0.008 0.000 0.800 227 P CB 0.000 31.704 31.700 0.006 0.000 0.726