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 1b15_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 D N 2.244 122.646 120.400 0.004 0.000 2.274 2 D HA 0.441 5.225 4.640 0.240 0.000 0.239 2 D C 0.024 176.326 176.300 0.003 0.000 1.104 2 D CA -0.322 53.677 54.000 -0.000 0.000 0.840 2 D CB 1.208 42.007 40.800 -0.001 0.000 1.100 2 D HN 0.824 nan 8.370 nan 0.000 0.477 3 L N 2.354 123.575 121.223 -0.003 0.000 2.492 3 L HA 0.047 4.531 4.340 0.240 0.000 0.223 3 L C 0.796 177.663 176.870 -0.004 0.000 1.132 3 L CA 0.361 55.200 54.840 -0.002 0.000 0.850 3 L CB -0.232 41.818 42.059 -0.016 0.000 0.966 3 L HN 0.400 nan 8.230 nan 0.000 0.454 4 T N 1.441 115.991 114.554 -0.007 0.000 2.822 4 T HA -0.057 4.437 4.350 0.240 0.000 0.288 4 T C 0.695 175.396 174.700 0.002 0.000 0.991 4 T CA 0.479 62.575 62.100 -0.006 0.000 1.176 4 T CB -0.118 68.746 68.868 -0.005 0.000 0.951 4 T HN 0.451 nan 8.240 nan 0.000 0.526 5 N N 0.234 118.936 118.700 0.004 0.000 2.800 5 N HA -0.153 4.731 4.740 0.240 0.000 0.250 5 N C -0.338 175.183 175.510 0.019 0.000 1.078 5 N CA 0.544 53.601 53.050 0.011 0.000 0.804 5 N CB -0.358 38.135 38.487 0.010 0.000 1.135 5 N HN 0.395 nan 8.380 nan 0.000 0.565 6 K N 1.129 121.542 120.400 0.022 0.000 2.118 6 K HA 0.295 4.759 4.320 0.240 0.000 0.264 6 K C 0.100 176.730 176.600 0.050 0.000 1.000 6 K CA -0.296 56.012 56.287 0.036 0.000 0.929 6 K CB 0.466 32.990 32.500 0.039 0.000 1.021 6 K HN 0.087 nan 8.250 nan 0.000 0.463 7 N N 0.891 119.624 118.700 0.055 0.000 2.425 7 N HA 0.265 5.149 4.740 0.240 0.000 0.268 7 N C -0.924 174.639 175.510 0.089 0.000 0.991 7 N CA -0.403 52.681 53.050 0.056 0.000 0.931 7 N CB 1.418 39.907 38.487 0.003 0.000 1.130 7 N HN 0.100 nan 8.380 nan 0.000 0.493 8 V N 3.418 123.417 119.914 0.142 0.000 2.540 8 V HA 0.504 4.768 4.120 0.240 0.000 0.302 8 V C 0.132 176.315 176.094 0.147 0.000 1.035 8 V CA -0.753 61.665 62.300 0.197 0.000 0.873 8 V CB 1.927 33.936 31.823 0.310 0.000 0.992 8 V HN 0.471 nan 8.190 nan 0.000 0.428 9 I N 4.839 125.456 120.570 0.079 0.000 2.354 9 I HA 0.423 4.738 4.170 0.240 0.000 0.292 9 I C -1.158 175.017 176.117 0.097 0.000 0.989 9 I CA -0.383 60.917 61.300 0.000 0.000 1.188 9 I CB 1.493 39.430 38.000 -0.104 0.000 1.342 9 I HN 0.467 nan 8.210 nan 0.000 0.457 10 F N 7.469 127.360 119.950 -0.098 0.000 2.434 10 F HA 0.441 5.113 4.527 0.241 0.000 0.355 10 F C -0.436 175.338 175.800 -0.044 0.000 1.115 10 F CA -1.129 56.861 58.000 -0.018 0.000 1.010 10 F CB 1.197 40.218 39.000 0.036 0.000 1.234 10 F HN 0.009 nan 8.300 nan 0.000 0.439 11 V N 6.625 126.800 119.914 0.436 0.000 2.470 11 V HA 0.474 4.738 4.120 0.240 0.000 0.276 11 V C 0.718 177.055 176.094 0.404 0.000 1.040 11 V CA 0.201 62.698 62.300 0.329 0.000 1.008 11 V CB 0.427 32.418 31.823 0.281 0.000 0.990 11 V HN 1.132 nan 8.190 nan 0.000 0.477 12 A N 4.352 127.294 122.820 0.203 0.000 2.971 12 A HA -0.098 4.366 4.320 0.240 0.000 0.280 12 A C 1.445 178.972 177.584 -0.095 0.000 1.430 12 A CA 0.679 52.784 52.037 0.113 0.000 0.749 12 A CB -1.617 17.489 19.000 0.177 0.000 1.038 12 A HN 1.829 nan 8.150 nan 0.000 0.510 13 A N -1.022 121.551 122.820 -0.412 0.000 2.206 13 A HA 0.414 4.878 4.320 0.240 0.000 0.211 13 A C 1.469 178.790 177.584 -0.438 0.000 1.158 13 A CA 1.424 52.850 52.037 -1.019 0.000 0.761 13 A CB -0.220 18.208 19.000 -0.954 0.000 0.801 13 A HN 1.112 nan 8.150 nan 0.000 0.473 14 L N -0.784 120.331 121.223 -0.180 0.000 2.728 14 L HA 0.240 4.724 4.340 0.240 0.000 0.238 14 L C 1.402 178.243 176.870 -0.048 0.000 1.143 14 L CA -0.254 54.536 54.840 -0.083 0.000 0.937 14 L CB 0.119 42.166 42.059 -0.020 0.000 1.225 14 L HN 0.378 nan 8.230 nan 0.000 0.507 15 G N -0.599 108.174 108.800 -0.044 0.000 2.588 15 G HA2 0.323 4.427 3.960 0.240 0.000 0.278 15 G HA3 0.323 4.427 3.960 0.240 0.000 0.278 15 G C 1.027 175.928 174.900 0.003 0.000 1.307 15 G CA 0.214 45.313 45.100 -0.002 0.000 1.016 15 G HN 0.165 nan 8.290 nan 0.000 0.503 16 G N -0.619 108.192 108.800 0.019 0.000 2.459 16 G HA2 -0.191 3.913 3.960 0.240 0.000 0.217 16 G HA3 -0.191 3.913 3.960 0.240 0.000 0.217 16 G C 1.697 176.626 174.900 0.047 0.000 1.183 16 G CA 0.966 46.081 45.100 0.025 0.000 0.776 16 G HN 0.469 nan 8.290 nan 0.000 0.552 17 I N 1.178 121.797 120.570 0.082 0.000 2.252 17 I HA -0.037 4.277 4.170 0.240 0.000 0.245 17 I C 3.108 179.312 176.117 0.145 0.000 1.102 17 I CA 0.860 62.246 61.300 0.144 0.000 1.385 17 I CB -0.483 37.642 38.000 0.209 0.000 1.064 17 I HN 0.259 nan 8.210 nan 0.000 0.414 18 G N 1.215 110.080 108.800 0.108 0.000 2.529 18 G HA2 -0.322 3.782 3.960 0.240 0.000 0.219 18 G HA3 -0.322 3.782 3.960 0.240 0.000 0.219 18 G C 1.620 176.439 174.900 -0.136 0.000 1.177 18 G CA 1.052 46.108 45.100 -0.072 0.000 0.773 18 G HN 0.259 nan 8.290 nan 0.000 0.573 19 L N 0.672 121.849 121.223 -0.076 0.000 2.046 19 L HA 0.002 4.486 4.340 0.240 0.000 0.208 19 L C 2.143 179.000 176.870 -0.022 0.000 1.077 19 L CA 2.132 56.941 54.840 -0.053 0.000 0.747 19 L CB -0.492 41.549 42.059 -0.029 0.000 0.896 19 L HN 0.123 nan 8.230 nan 0.000 0.432 20 D N -1.475 118.927 120.400 0.004 0.000 2.224 20 D HA -0.120 4.665 4.640 0.240 0.000 0.205 20 D C 1.948 178.251 176.300 0.007 0.000 0.965 20 D CA 1.507 55.515 54.000 0.014 0.000 0.852 20 D CB 0.170 40.993 40.800 0.038 0.000 0.947 20 D HN 0.385 nan 8.370 nan 0.000 0.494 21 T N -0.022 114.538 114.554 0.009 0.000 2.777 21 T HA -0.090 4.405 4.350 0.240 0.000 0.266 21 T C 2.181 176.846 174.700 -0.059 0.000 1.040 21 T CA 1.021 63.087 62.100 -0.057 0.000 1.141 21 T CB -0.133 68.627 68.868 -0.181 0.000 0.868 21 T HN 0.004 nan 8.240 nan 0.000 0.444 22 S N 0.974 116.661 115.700 -0.023 0.000 2.382 22 S HA -0.062 4.552 4.470 0.240 0.000 0.228 22 S C 2.199 176.726 174.600 -0.121 0.000 1.027 22 S CA 0.912 59.095 58.200 -0.029 0.000 0.991 22 S CB -0.171 63.089 63.200 0.100 0.000 0.823 22 S HN 0.450 nan 8.310 nan 0.000 0.469 23 R N 0.989 121.451 120.500 -0.064 0.000 2.081 23 R HA -0.044 4.440 4.340 0.240 0.000 0.235 23 R C 2.219 178.467 176.300 -0.087 0.000 1.131 23 R CA 1.149 57.212 56.100 -0.063 0.000 0.960 23 R CB -0.219 30.062 30.300 -0.031 0.000 0.856 23 R HN 0.348 nan 8.270 nan 0.000 0.436 24 E N 0.830 120.979 120.200 -0.084 0.000 2.072 24 E HA -0.112 4.382 4.350 0.240 0.000 0.190 24 E C 2.181 178.704 176.600 -0.128 0.000 0.982 24 E CA 0.771 57.121 56.400 -0.084 0.000 0.803 24 E CB -0.113 29.553 29.700 -0.058 0.000 0.755 24 E HN 0.331 nan 8.360 nan 0.000 0.453 25 L N 0.868 121.976 121.223 -0.191 0.000 2.012 25 L HA -0.177 4.308 4.340 0.240 0.000 0.210 25 L C 2.625 179.312 176.870 -0.305 0.000 1.073 25 L CA 1.439 56.119 54.840 -0.267 0.000 0.748 25 L CB -0.607 41.208 42.059 -0.406 0.000 0.891 25 L HN 0.084 nan 8.230 nan 0.000 0.431 26 V N -3.693 116.006 119.914 -0.358 0.000 2.809 26 V HA -0.167 4.097 4.120 0.240 0.000 0.256 26 V C 2.221 178.228 176.094 -0.144 0.000 1.080 26 V CA 1.150 63.282 62.300 -0.279 0.000 1.102 26 V CB -0.749 30.938 31.823 -0.228 0.000 0.705 26 V HN 0.351 nan 8.190 nan 0.000 0.475 27 K N 0.386 120.716 120.400 -0.117 0.000 2.218 27 K HA -0.150 4.314 4.320 0.240 0.000 0.205 27 K C 2.167 178.725 176.600 -0.070 0.000 1.046 27 K CA 1.756 57.997 56.287 -0.077 0.000 0.933 27 K CB -0.196 32.265 32.500 -0.065 0.000 0.728 27 K HN 0.334 nan 8.250 nan 0.000 0.454 28 R N 0.698 121.147 120.500 -0.085 0.000 2.313 28 R HA 0.088 4.572 4.340 0.240 0.000 0.199 28 R C -0.288 175.980 176.300 -0.053 0.000 0.958 28 R CA 0.209 56.270 56.100 -0.065 0.000 1.047 28 R CB -0.058 30.201 30.300 -0.070 0.000 0.955 28 R HN 0.205 nan 8.270 nan 0.000 0.481 29 N N 0.191 118.858 118.700 -0.055 0.000 2.862 29 N HA -0.170 4.714 4.740 0.240 0.000 0.246 29 N C -0.864 174.631 175.510 -0.025 0.000 1.111 29 N CA 0.485 53.515 53.050 -0.033 0.000 0.688 29 N CB -1.481 36.992 38.487 -0.022 0.000 1.018 29 N HN 0.209 nan 8.380 nan 0.000 0.556 30 L N 0.428 121.629 121.223 -0.037 0.000 2.503 30 L HA -0.035 4.449 4.340 0.240 0.000 0.287 30 L C 1.975 178.853 176.870 0.014 0.000 1.252 30 L CA 0.681 55.515 54.840 -0.009 0.000 0.835 30 L CB 0.385 42.435 42.059 -0.016 0.000 1.099 30 L HN 0.210 nan 8.230 nan 0.000 0.516 31 K N 1.206 121.623 120.400 0.028 0.000 2.005 31 K HA 0.031 4.495 4.320 0.240 0.000 0.206 31 K C 0.275 176.905 176.600 0.049 0.000 1.044 31 K CA 0.856 57.161 56.287 0.030 0.000 0.942 31 K CB 0.309 32.824 32.500 0.025 0.000 0.727 31 K HN 0.606 nan 8.250 nan 0.000 0.439 32 N N -0.223 118.518 118.700 0.068 0.000 2.258 32 N HA 0.155 5.039 4.740 0.240 0.000 0.299 32 N C -1.896 173.726 175.510 0.186 0.000 1.047 32 N CA -0.437 52.667 53.050 0.091 0.000 0.814 32 N CB 1.731 40.240 38.487 0.036 0.000 1.413 32 N HN -0.027 nan 8.380 nan 0.000 0.478 33 F N 2.727 122.681 119.950 0.007 0.000 2.500 33 F HA 0.387 5.058 4.527 0.240 0.000 0.349 33 F C -1.102 174.714 175.800 0.027 0.000 1.127 33 F CA -0.773 57.242 58.000 0.025 0.000 0.998 33 F CB 0.789 39.807 39.000 0.031 0.000 1.237 33 F HN 0.065 nan 8.300 nan 0.000 0.439 34 V N 7.612 127.399 119.914 -0.212 0.000 2.370 34 V HA 0.387 4.651 4.120 0.240 0.000 0.279 34 V C 0.256 176.111 176.094 -0.399 0.000 1.029 34 V CA -0.594 61.567 62.300 -0.231 0.000 0.870 34 V CB 1.284 33.026 31.823 -0.135 0.000 0.984 34 V HN 0.556 nan 8.190 nan 0.000 0.451 35 I N 6.135 126.483 120.570 -0.370 0.000 2.321 35 I HA 0.423 4.737 4.170 0.240 0.000 0.291 35 I C -0.502 175.431 176.117 -0.307 0.000 0.998 35 I CA -0.316 60.782 61.300 -0.336 0.000 1.227 35 I CB 1.338 39.210 38.000 -0.213 0.000 1.368 35 I HN 0.352 nan 8.210 nan 0.000 0.466 36 L N 6.240 127.338 121.223 -0.210 0.000 2.305 36 L HA 0.601 5.085 4.340 0.240 0.000 0.284 36 L C -0.871 175.973 176.870 -0.042 0.000 1.013 36 L CA -0.346 54.379 54.840 -0.192 0.000 0.819 36 L CB 1.482 43.468 42.059 -0.121 0.000 1.227 36 L HN 0.550 nan 8.230 nan 0.000 0.417 37 D N 0.975 121.317 120.400 -0.097 0.000 2.623 37 D HA 0.207 4.991 4.640 0.240 0.000 0.241 37 D C 0.095 176.468 176.300 0.122 0.000 1.241 37 D CA -0.591 53.464 54.000 0.090 0.000 0.788 37 D CB 2.761 43.687 40.800 0.211 0.000 1.413 37 D HN 0.368 nan 8.370 nan 0.000 0.429 38 R N 0.685 121.251 120.500 0.110 0.000 2.127 38 R HA 0.178 4.662 4.340 0.240 0.000 0.217 38 R C -0.025 176.356 176.300 0.134 0.000 1.074 38 R CA 0.700 56.845 56.100 0.076 0.000 0.991 38 R CB 0.393 30.708 30.300 0.025 0.000 0.895 38 R HN 0.166 nan 8.270 nan 0.000 0.450 39 V N 2.287 122.297 119.914 0.161 0.000 2.487 39 V HA 0.165 4.429 4.120 0.240 0.000 0.298 39 V C -0.805 175.366 176.094 0.128 0.000 1.028 39 V CA -0.774 61.597 62.300 0.118 0.000 0.860 39 V CB 1.736 33.594 31.823 0.059 0.000 0.991 39 V HN 0.271 nan 8.190 nan 0.000 0.427 40 E N 3.784 124.009 120.200 0.041 0.000 2.442 40 E HA 0.050 4.544 4.350 0.240 0.000 0.262 40 E C -0.144 176.327 176.600 -0.215 0.000 1.004 40 E CA 0.129 56.375 56.400 -0.258 0.000 0.928 40 E CB 0.434 29.973 29.700 -0.269 0.000 0.937 40 E HN 0.481 nan 8.360 nan 0.000 0.446 41 N N 3.547 122.062 118.700 -0.307 0.000 2.664 41 N HA 0.156 5.040 4.740 0.240 0.000 0.257 41 N C -2.218 173.160 175.510 -0.220 0.000 1.108 41 N CA -2.026 50.908 53.050 -0.193 0.000 0.822 41 N CB 1.073 39.489 38.487 -0.118 0.000 1.199 41 N HN 0.164 nan 8.380 nan 0.000 0.529 42 P HA -0.069 nan 4.420 nan 0.000 0.217 42 P C 1.175 178.408 177.300 -0.112 0.000 1.150 42 P CA 1.204 64.205 63.100 -0.165 0.000 0.832 42 P CB 0.327 31.950 31.700 -0.127 0.000 0.787 43 T N 0.253 114.757 114.554 -0.084 0.000 2.684 43 T HA -0.152 4.342 4.350 0.240 0.000 0.267 43 T C 1.995 176.664 174.700 -0.052 0.000 1.036 43 T CA 1.926 63.991 62.100 -0.058 0.000 1.148 43 T CB -0.870 67.971 68.868 -0.046 0.000 0.863 43 T HN 0.095 nan 8.240 nan 0.000 0.436 44 A N 0.930 123.714 122.820 -0.060 0.000 1.933 44 A HA 0.052 4.517 4.320 0.240 0.000 0.218 44 A C 2.340 179.900 177.584 -0.040 0.000 1.175 44 A CA 1.033 53.043 52.037 -0.045 0.000 0.628 44 A CB -0.841 18.130 19.000 -0.048 0.000 0.814 44 A HN 0.458 nan 8.150 nan 0.000 0.444 45 L N -0.836 120.343 121.223 -0.073 0.000 2.012 45 L HA -0.251 4.233 4.340 0.240 0.000 0.210 45 L C 3.116 179.969 176.870 -0.028 0.000 1.073 45 L CA 1.361 56.167 54.840 -0.055 0.000 0.748 45 L CB -0.497 41.492 42.059 -0.115 0.000 0.891 45 L HN 0.479 nan 8.230 nan 0.000 0.431 46 A N -0.458 122.338 122.820 -0.040 0.000 1.902 46 A HA -0.277 4.187 4.320 0.240 0.000 0.217 46 A C 2.186 179.761 177.584 -0.014 0.000 1.181 46 A CA 1.795 53.816 52.037 -0.026 0.000 0.623 46 A CB -0.588 18.393 19.000 -0.032 0.000 0.818 46 A HN 0.527 nan 8.150 nan 0.000 0.443 47 E N -0.077 120.114 120.200 -0.015 0.000 2.097 47 E HA -0.217 4.277 4.350 0.240 0.000 0.196 47 E C 1.918 178.518 176.600 0.001 0.000 1.000 47 E CA 1.454 57.849 56.400 -0.009 0.000 0.804 47 E CB -0.243 29.451 29.700 -0.011 0.000 0.740 47 E HN 0.628 nan 8.360 nan 0.000 0.454 48 L N 0.271 121.502 121.223 0.014 0.000 2.027 48 L HA -0.152 4.332 4.340 0.240 0.000 0.206 48 L C 2.676 179.566 176.870 0.033 0.000 1.074 48 L CA 1.317 56.178 54.840 0.035 0.000 0.745 48 L CB -0.297 41.816 42.059 0.090 0.000 0.898 48 L HN 0.076 nan 8.230 nan 0.000 0.433 49 K N 0.123 120.543 120.400 0.033 0.000 2.063 49 K HA -0.193 4.271 4.320 0.240 0.000 0.208 49 K C 2.220 178.826 176.600 0.010 0.000 1.048 49 K CA 1.409 57.711 56.287 0.025 0.000 0.928 49 K CB -0.344 32.166 32.500 0.017 0.000 0.713 49 K HN 0.292 nan 8.250 nan 0.000 0.442 50 A N 1.682 124.503 122.820 0.002 0.000 1.903 50 A HA -0.227 4.237 4.320 0.240 0.000 0.219 50 A C 2.148 179.729 177.584 -0.005 0.000 1.191 50 A CA 1.722 53.758 52.037 -0.003 0.000 0.638 50 A CB -0.799 18.198 19.000 -0.006 0.000 0.823 50 A HN 0.233 nan 8.150 nan 0.000 0.451 51 I N -1.091 119.475 120.570 -0.007 0.000 2.264 51 I HA -0.163 4.151 4.170 0.240 0.000 0.248 51 I C 0.779 176.885 176.117 -0.017 0.000 1.111 51 I CA 1.257 62.549 61.300 -0.015 0.000 1.382 51 I CB -0.183 37.804 38.000 -0.023 0.000 1.060 51 I HN 0.372 nan 8.210 nan 0.000 0.418 52 N N -0.278 118.414 118.700 -0.014 0.000 2.701 52 N HA 0.177 5.061 4.740 0.240 0.000 0.258 52 N C -2.271 173.236 175.510 -0.005 0.000 1.262 52 N CA -1.355 51.686 53.050 -0.015 0.000 0.780 52 N CB 1.315 39.785 38.487 -0.030 0.000 1.380 52 N HN -0.236 nan 8.380 nan 0.000 0.548 53 P HA 0.014 nan 4.420 nan 0.000 0.223 53 P C 1.087 178.390 177.300 0.005 0.000 1.151 53 P CA 0.813 63.915 63.100 0.003 0.000 0.787 53 P CB 0.540 32.240 31.700 0.000 0.000 0.788 54 K N -0.513 119.888 120.400 0.002 0.000 2.152 54 K HA -0.052 4.412 4.320 0.240 0.000 0.206 54 K C 0.374 176.980 176.600 0.010 0.000 1.048 54 K CA 0.718 57.007 56.287 0.003 0.000 0.933 54 K CB -0.403 32.096 32.500 -0.002 0.000 0.721 54 K HN 0.043 nan 8.250 nan 0.000 0.447 55 V N 3.261 123.183 119.914 0.013 0.000 2.530 55 V HA 0.004 4.268 4.120 0.240 0.000 0.282 55 V C -0.058 176.066 176.094 0.050 0.000 1.048 55 V CA -0.555 61.764 62.300 0.031 0.000 0.997 55 V CB 1.043 32.880 31.823 0.024 0.000 0.987 55 V HN 0.241 nan 8.190 nan 0.000 0.477 56 N N 5.664 124.397 118.700 0.056 0.000 2.411 56 N HA 0.361 5.245 4.740 0.240 0.000 0.259 56 N C -0.553 175.013 175.510 0.092 0.000 1.103 56 N CA -0.008 53.076 53.050 0.056 0.000 0.954 56 N CB 1.290 39.798 38.487 0.036 0.000 1.085 56 N HN 0.532 nan 8.380 nan 0.000 0.485 57 I N 1.762 122.386 120.570 0.090 0.000 2.339 57 I HA 0.192 4.506 4.170 0.240 0.000 0.290 57 I C 0.554 176.692 176.117 0.036 0.000 0.994 57 I CA -0.535 60.830 61.300 0.108 0.000 1.191 57 I CB 1.249 39.337 38.000 0.147 0.000 1.343 57 I HN 0.385 nan 8.210 nan 0.000 0.458 58 T N 2.751 117.301 114.554 -0.007 0.000 2.908 58 T HA 0.637 5.131 4.350 0.240 0.000 0.290 58 T C -0.887 173.779 174.700 -0.055 0.000 1.034 58 T CA -0.727 61.341 62.100 -0.053 0.000 1.010 58 T CB 2.314 71.129 68.868 -0.087 0.000 1.068 58 T HN 0.295 nan 8.240 nan 0.000 0.481 59 F N 1.931 121.733 119.950 -0.248 0.000 2.520 59 F HA 0.609 5.280 4.527 0.241 0.000 0.322 59 F C -0.715 174.906 175.800 -0.298 0.000 1.103 59 F CA -0.643 57.236 58.000 -0.202 0.000 0.926 59 F CB 1.526 40.441 39.000 -0.142 0.000 1.154 59 F HN 0.727 nan 8.300 nan 0.000 0.453 60 H N 3.115 121.621 119.070 -0.940 0.000 2.771 60 H HA 0.225 4.926 4.556 0.241 0.000 0.361 60 H C -0.676 174.099 175.328 -0.923 0.000 1.108 60 H CA -0.907 54.757 56.048 -0.641 0.000 1.201 60 H CB 2.146 31.701 29.762 -0.346 0.000 1.681 60 H HN 0.469 nan 8.280 nan 0.000 0.534 61 T N 2.957 117.336 114.554 -0.291 0.000 2.853 61 T HA 0.074 4.568 4.350 0.240 0.000 0.298 61 T C -0.682 174.038 174.700 0.034 0.000 0.978 61 T CA 0.540 62.597 62.100 -0.071 0.000 1.152 61 T CB -0.358 68.588 68.868 0.129 0.000 0.914 61 T HN 0.339 nan 8.240 nan 0.000 0.539 62 Y N 2.939 123.165 120.300 -0.122 0.000 2.401 62 Y HA 0.350 5.044 4.550 0.239 0.000 0.330 62 Y C -1.396 174.480 175.900 -0.041 0.000 1.071 62 Y CA -1.751 56.296 58.100 -0.087 0.000 1.049 62 Y CB 1.502 39.887 38.460 -0.124 0.000 1.239 62 Y HN 0.499 nan 8.280 nan 0.000 0.437 63 D N 4.855 125.032 120.400 -0.371 0.000 2.329 63 D HA 0.219 5.003 4.640 0.240 0.000 0.232 63 D C 1.064 176.926 176.300 -0.729 0.000 1.088 63 D CA -0.095 53.665 54.000 -0.400 0.000 0.835 63 D CB 1.912 42.597 40.800 -0.192 0.000 1.078 63 D HN 0.548 nan 8.370 nan 0.000 0.495 64 V N 2.097 121.618 119.914 -0.655 0.000 3.026 64 V HA -0.122 4.142 4.120 0.240 0.000 0.265 64 V C 1.696 177.625 176.094 -0.274 0.000 1.121 64 V CA 1.906 63.891 62.300 -0.525 0.000 1.142 64 V CB -1.455 30.219 31.823 -0.248 0.000 0.730 64 V HN 0.667 nan 8.190 nan 0.000 0.503 65 T N -0.459 113.970 114.554 -0.208 0.000 3.148 65 T HA 0.174 4.668 4.350 0.240 0.000 0.253 65 T C 0.662 175.295 174.700 -0.111 0.000 1.134 65 T CA 0.454 62.476 62.100 -0.129 0.000 1.051 65 T CB -0.951 67.864 68.868 -0.089 0.000 0.959 65 T HN 0.879 nan 8.240 nan 0.000 0.525 66 V N -0.903 118.933 119.914 -0.129 0.000 3.051 66 V HA 0.461 4.725 4.120 0.240 0.000 0.306 66 V C -2.425 173.645 176.094 -0.040 0.000 1.083 66 V CA -2.394 59.867 62.300 -0.065 0.000 1.104 66 V CB -0.320 31.484 31.823 -0.031 0.000 1.027 66 V HN 0.043 nan 8.190 nan 0.000 0.483 67 P HA 0.147 nan 4.420 nan 0.000 0.268 67 P C 1.016 178.317 177.300 0.002 0.000 1.208 67 P CA -0.139 62.950 63.100 -0.018 0.000 0.777 67 P CB 0.566 32.257 31.700 -0.015 0.000 0.875 68 V N 1.940 121.850 119.914 -0.006 0.000 2.380 68 V HA -0.318 3.946 4.120 0.240 0.000 0.251 68 V C 2.259 178.364 176.094 0.018 0.000 1.063 68 V CA 2.692 64.996 62.300 0.008 0.000 1.055 68 V CB -1.467 30.350 31.823 -0.010 0.000 0.657 68 V HN 0.711 nan 8.190 nan 0.000 0.455 69 A N -0.655 122.169 122.820 0.007 0.000 1.902 69 A HA -0.251 4.213 4.320 0.240 0.000 0.217 69 A C 2.142 179.740 177.584 0.024 0.000 1.181 69 A CA 1.966 54.008 52.037 0.008 0.000 0.623 69 A CB -0.470 18.530 19.000 -0.001 0.000 0.818 69 A HN 0.558 nan 8.150 nan 0.000 0.443 70 E N -0.082 120.137 120.200 0.031 0.000 2.051 70 E HA -0.110 4.384 4.350 0.240 0.000 0.192 70 E C 2.378 179.022 176.600 0.073 0.000 0.991 70 E CA 1.452 57.880 56.400 0.047 0.000 0.799 70 E CB -0.160 29.571 29.700 0.051 0.000 0.748 70 E HN 0.553 nan 8.360 nan 0.000 0.449 71 S N 0.307 116.073 115.700 0.110 0.000 2.365 71 S HA -0.218 4.396 4.470 0.240 0.000 0.225 71 S C 1.730 176.349 174.600 0.032 0.000 1.039 71 S CA 1.400 59.666 58.200 0.109 0.000 1.033 71 S CB -0.194 63.099 63.200 0.154 0.000 0.887 71 S HN 0.206 nan 8.310 nan 0.000 0.447 72 K N 0.952 121.394 120.400 0.070 0.000 2.032 72 K HA -0.113 4.351 4.320 0.240 0.000 0.209 72 K C 2.268 178.946 176.600 0.130 0.000 1.048 72 K CA 1.190 57.564 56.287 0.145 0.000 0.927 72 K CB -0.187 32.364 32.500 0.085 0.000 0.712 72 K HN 0.190 nan 8.250 nan 0.000 0.441 73 K N 0.826 121.261 120.400 0.058 0.000 2.059 73 K HA -0.211 4.253 4.320 0.240 0.000 0.212 73 K C 2.125 178.707 176.600 -0.031 0.000 1.050 73 K CA 1.445 57.748 56.287 0.026 0.000 0.927 73 K CB -0.192 32.317 32.500 0.014 0.000 0.714 73 K HN 0.008 nan 8.250 nan 0.000 0.447 74 L N 1.125 122.299 121.223 -0.081 0.000 2.027 74 L HA -0.111 4.373 4.340 0.240 0.000 0.206 74 L C 1.828 178.531 176.870 -0.278 0.000 1.074 74 L CA 1.522 56.242 54.840 -0.200 0.000 0.745 74 L CB -0.398 41.504 42.059 -0.261 0.000 0.898 74 L HN 0.204 nan 8.230 nan 0.000 0.433 75 L N -0.381 120.686 121.223 -0.260 0.000 2.127 75 L HA -0.250 4.235 4.340 0.240 0.000 0.211 75 L C 2.662 179.294 176.870 -0.397 0.000 1.089 75 L CA 1.580 56.212 54.840 -0.348 0.000 0.757 75 L CB -0.670 41.178 42.059 -0.351 0.000 0.899 75 L HN 0.359 nan 8.230 nan 0.000 0.434 76 K N 0.863 121.123 120.400 -0.233 0.000 2.026 76 K HA -0.266 4.198 4.320 0.240 0.000 0.208 76 K C 2.226 178.785 176.600 -0.067 0.000 1.048 76 K CA 1.702 57.935 56.287 -0.091 0.000 0.929 76 K CB -0.028 32.551 32.500 0.132 0.000 0.713 76 K HN 0.075 nan 8.250 nan 0.000 0.439 77 K N 0.716 121.062 120.400 -0.089 0.000 2.059 77 K HA -0.189 4.275 4.320 0.240 0.000 0.212 77 K C 1.983 178.505 176.600 -0.130 0.000 1.050 77 K CA 2.033 58.262 56.287 -0.096 0.000 0.927 77 K CB -0.147 32.279 32.500 -0.124 0.000 0.714 77 K HN 0.203 nan 8.250 nan 0.000 0.447 78 I N -0.439 119.993 120.570 -0.230 0.000 2.286 78 I HA -0.199 4.115 4.170 0.240 0.000 0.245 78 I C 1.878 177.841 176.117 -0.257 0.000 1.104 78 I CA 0.939 62.077 61.300 -0.269 0.000 1.397 78 I CB -0.240 37.522 38.000 -0.398 0.000 1.072 78 I HN 0.084 nan 8.210 nan 0.000 0.417 79 F N 1.274 121.037 119.950 -0.311 0.000 2.216 79 F HA -0.215 4.456 4.527 0.240 0.000 0.300 79 F C 2.186 177.923 175.800 -0.106 0.000 1.085 79 F CA 1.396 59.258 58.000 -0.229 0.000 1.326 79 F CB -0.467 38.324 39.000 -0.347 0.000 1.027 79 F HN 0.080 nan 8.300 nan 0.000 0.497 80 D N -0.167 120.272 120.400 0.064 0.000 2.123 80 D HA -0.177 4.607 4.640 0.240 0.000 0.196 80 D C 2.185 178.499 176.300 0.023 0.000 0.992 80 D CA 1.250 55.280 54.000 0.050 0.000 0.833 80 D CB -0.292 40.527 40.800 0.031 0.000 0.954 80 D HN 0.374 nan 8.370 nan 0.000 0.455 81 Q N -0.604 119.190 119.800 -0.010 0.000 2.096 81 Q HA 0.060 4.544 4.340 0.240 0.000 0.197 81 Q C 2.203 178.190 176.000 -0.021 0.000 0.964 81 Q CA 0.626 56.421 55.803 -0.012 0.000 0.838 81 Q CB 0.253 28.982 28.738 -0.017 0.000 0.906 81 Q HN 0.292 nan 8.270 nan 0.000 0.444 82 L N -0.660 120.526 121.223 -0.062 0.000 2.463 82 L HA 0.058 4.542 4.340 0.240 0.000 0.219 82 L C 0.986 177.839 176.870 -0.028 0.000 1.088 82 L CA 0.286 55.082 54.840 -0.073 0.000 0.849 82 L CB 0.181 42.139 42.059 -0.168 0.000 1.012 82 L HN 0.178 nan 8.230 nan 0.000 0.468 83 K N -0.712 119.698 120.400 0.017 0.000 7.487 83 K HA -0.191 4.274 4.320 0.240 0.000 0.481 83 K C 0.705 177.421 176.600 0.193 0.000 0.360 83 K CA 2.040 58.392 56.287 0.108 0.000 1.960 83 K CB -1.516 31.032 32.500 0.079 0.000 0.652 83 K HN 0.513 nan 8.250 nan 0.000 0.846 84 T N -0.449 114.170 114.554 0.108 0.000 2.887 84 T HA 0.702 5.196 4.350 0.240 0.000 0.288 84 T C -0.232 174.474 174.700 0.011 0.000 1.021 84 T CA -0.813 61.394 62.100 0.178 0.000 1.000 84 T CB 2.770 71.726 68.868 0.147 0.000 1.034 84 T HN 0.009 nan 8.240 nan 0.000 0.467 85 V N 2.282 122.277 119.914 0.135 0.000 2.588 85 V HA 0.359 4.623 4.120 0.240 0.000 0.304 85 V C 0.124 176.443 176.094 0.375 0.000 1.042 85 V CA -0.649 61.705 62.300 0.089 0.000 0.877 85 V CB 1.918 33.619 31.823 -0.203 0.000 0.996 85 V HN 1.051 nan 8.190 nan 0.000 0.425 86 D N 3.282 123.809 120.400 0.212 0.000 2.262 86 D HA 0.239 5.023 4.640 0.240 0.000 0.212 86 D C 0.192 176.577 176.300 0.141 0.000 0.964 86 D CA 1.267 55.334 54.000 0.112 0.000 0.875 86 D CB 1.120 41.958 40.800 0.062 0.000 0.996 86 D HN 0.365 nan 8.370 nan 0.000 0.497 87 I N 1.117 121.849 120.570 0.271 0.000 2.656 87 I HA 0.225 4.539 4.170 0.240 0.000 0.292 87 I C -1.344 174.967 176.117 0.324 0.000 1.144 87 I CA -0.978 60.483 61.300 0.267 0.000 1.038 87 I CB 3.068 41.165 38.000 0.161 0.000 1.244 87 I HN -0.195 nan 8.210 nan 0.000 0.420 88 L N 7.493 128.930 121.223 0.357 0.000 2.333 88 L HA 0.661 5.145 4.340 0.240 0.000 0.280 88 L C -1.240 175.671 176.870 0.069 0.000 1.004 88 L CA -0.020 54.921 54.840 0.169 0.000 0.820 88 L CB 1.380 43.503 42.059 0.107 0.000 1.247 88 L HN 0.422 nan 8.230 nan 0.000 0.416 89 I N 5.085 125.636 120.570 -0.033 0.000 2.339 89 I HA 0.376 4.691 4.170 0.240 0.000 0.290 89 I C -0.374 175.705 176.117 -0.063 0.000 0.994 89 I CA -0.399 60.801 61.300 -0.167 0.000 1.191 89 I CB 1.122 38.743 38.000 -0.632 0.000 1.343 89 I HN 0.562 nan 8.210 nan 0.000 0.458 90 N N 5.367 124.079 118.700 0.020 0.000 2.485 90 N HA 0.293 5.177 4.740 0.240 0.000 0.243 90 N C 0.564 176.162 175.510 0.147 0.000 0.987 90 N CA -0.024 53.088 53.050 0.103 0.000 0.940 90 N CB 1.996 40.543 38.487 0.101 0.000 1.122 90 N HN 0.888 nan 8.380 nan 0.000 0.509 91 G N 0.063 109.014 108.800 0.252 0.000 3.441 91 G HA2 0.259 4.363 3.960 0.240 0.000 0.263 91 G HA3 0.259 4.363 3.960 0.240 0.000 0.263 91 G C 0.439 175.481 174.900 0.236 0.000 1.014 91 G CA -0.096 45.197 45.100 0.322 0.000 0.833 91 G HN 0.599 nan 8.290 nan 0.000 0.514 92 A N 0.059 122.982 122.820 0.171 0.000 2.407 92 A HA 0.734 5.198 4.320 0.240 0.000 0.248 92 A C 0.531 178.171 177.584 0.093 0.000 1.082 92 A CA 0.415 52.521 52.037 0.116 0.000 0.785 92 A CB 0.602 19.642 19.000 0.068 0.000 1.020 92 A HN 1.163 nan 8.150 nan 0.000 0.489 93 G N 0.544 109.396 108.800 0.086 0.000 2.682 93 G HA2 0.544 4.648 3.960 0.240 0.000 0.300 93 G HA3 0.544 4.648 3.960 0.240 0.000 0.300 93 G C -0.837 174.122 174.900 0.100 0.000 1.396 93 G CA -0.150 45.011 45.100 0.102 0.000 1.104 93 G HN 1.353 nan 8.290 nan 0.000 0.587 94 I N -0.628 120.013 120.570 0.119 0.000 2.957 94 I HA 0.920 5.234 4.170 0.240 0.000 0.310 94 I C -1.204 174.987 176.117 0.123 0.000 1.063 94 I CA -1.672 59.680 61.300 0.087 0.000 1.033 94 I CB 2.485 40.523 38.000 0.063 0.000 1.230 94 I HN 0.406 nan 8.210 nan 0.000 0.447 95 L N 3.477 124.670 121.223 -0.050 0.000 2.442 95 L HA 0.631 5.115 4.340 0.240 0.000 0.261 95 L C -1.652 175.148 176.870 -0.116 0.000 1.000 95 L CA 0.326 55.008 54.840 -0.264 0.000 0.882 95 L CB 0.810 42.397 42.059 -0.787 0.000 1.207 95 L HN 0.772 nan 8.230 nan 0.000 0.443 96 D N 2.198 122.605 120.400 0.013 0.000 2.300 96 D HA 0.189 4.973 4.640 0.240 0.000 0.218 96 D C -0.417 175.968 176.300 0.143 0.000 1.326 96 D CA -0.104 53.936 54.000 0.065 0.000 0.942 96 D CB 1.159 41.987 40.800 0.047 0.000 1.495 96 D HN 0.435 nan 8.370 nan 0.000 0.545 97 D N 0.651 121.170 120.400 0.198 0.000 2.349 97 D HA 0.061 4.845 4.640 0.240 0.000 0.224 97 D C 1.323 177.872 176.300 0.414 0.000 1.029 97 D CA 0.408 54.592 54.000 0.307 0.000 0.879 97 D CB 0.101 41.117 40.800 0.360 0.000 0.906 97 D HN 0.580 nan 8.370 nan 0.000 0.528 98 H N -0.419 118.748 119.070 0.163 0.000 2.524 98 H HA 0.100 4.800 4.556 0.240 0.000 0.282 98 H C 0.328 175.724 175.328 0.112 0.000 1.016 98 H CA 0.401 56.521 56.048 0.120 0.000 1.270 98 H CB 0.449 30.256 29.762 0.075 0.000 1.394 98 H HN 0.110 nan 8.280 nan 0.000 0.568 99 Q N 1.084 121.023 119.800 0.231 0.000 2.626 99 Q HA 0.172 4.657 4.340 0.240 0.000 0.239 99 Q C 0.598 176.686 176.000 0.147 0.000 1.101 99 Q CA -0.304 55.593 55.803 0.156 0.000 0.918 99 Q CB 1.173 29.980 28.738 0.116 0.000 1.151 99 Q HN 0.431 nan 8.270 nan 0.000 0.531 100 I N 0.376 121.041 120.570 0.158 0.000 2.113 100 I HA -0.318 3.996 4.170 0.240 0.000 0.238 100 I C 1.627 177.804 176.117 0.101 0.000 1.070 100 I CA 1.412 62.802 61.300 0.149 0.000 1.332 100 I CB 0.179 38.281 38.000 0.170 0.000 1.044 100 I HN 0.494 nan 8.210 nan 0.000 0.402 101 E N 0.290 120.539 120.200 0.081 0.000 2.110 101 E HA -0.228 4.266 4.350 0.240 0.000 0.193 101 E C 2.230 178.856 176.600 0.044 0.000 0.988 101 E CA 1.062 57.494 56.400 0.053 0.000 0.804 101 E CB -0.152 29.571 29.700 0.038 0.000 0.745 101 E HN 0.241 nan 8.360 nan 0.000 0.458 102 R N -0.235 120.297 120.500 0.053 0.000 2.090 102 R HA -0.066 4.418 4.340 0.240 0.000 0.228 102 R C 1.970 178.300 176.300 0.050 0.000 1.110 102 R CA 1.584 57.709 56.100 0.041 0.000 0.973 102 R CB -0.163 30.164 30.300 0.045 0.000 0.869 102 R HN 0.124 nan 8.270 nan 0.000 0.440 103 T N 1.071 115.670 114.554 0.075 0.000 2.684 103 T HA -0.149 4.345 4.350 0.240 0.000 0.267 103 T C 1.739 176.479 174.700 0.066 0.000 1.036 103 T CA 1.695 63.848 62.100 0.088 0.000 1.148 103 T CB -0.126 68.814 68.868 0.120 0.000 0.863 103 T HN 0.198 nan 8.240 nan 0.000 0.436 104 I N 1.118 121.728 120.570 0.066 0.000 2.252 104 I HA -0.110 4.204 4.170 0.240 0.000 0.245 104 I C 2.903 179.043 176.117 0.039 0.000 1.102 104 I CA 0.937 62.287 61.300 0.084 0.000 1.385 104 I CB -0.464 37.587 38.000 0.085 0.000 1.064 104 I HN 0.180 nan 8.210 nan 0.000 0.414 105 A N 0.826 123.646 122.820 0.001 0.000 1.933 105 A HA -0.149 4.315 4.320 0.240 0.000 0.218 105 A C 2.276 179.835 177.584 -0.040 0.000 1.175 105 A CA 1.593 53.605 52.037 -0.042 0.000 0.628 105 A CB -0.602 18.376 19.000 -0.036 0.000 0.814 105 A HN 0.399 nan 8.150 nan 0.000 0.444 106 I N -0.921 119.644 120.570 -0.009 0.000 2.429 106 I HA -0.090 4.224 4.170 0.240 0.000 0.247 106 I C 1.780 177.903 176.117 0.011 0.000 1.099 106 I CA 0.683 61.978 61.300 -0.010 0.000 1.422 106 I CB -0.206 37.797 38.000 0.006 0.000 1.112 106 I HN 0.197 nan 8.210 nan 0.000 0.430 107 N N 0.083 118.802 118.700 0.032 0.000 2.331 107 N HA -0.107 4.777 4.740 0.240 0.000 0.180 107 N C 1.205 176.760 175.510 0.076 0.000 1.019 107 N CA 1.163 54.225 53.050 0.020 0.000 0.881 107 N CB 0.079 38.538 38.487 -0.047 0.000 0.972 107 N HN 0.267 nan 8.380 nan 0.000 0.435 108 F N 0.334 120.220 119.950 -0.107 0.000 2.282 108 F HA 0.214 4.882 4.527 0.236 0.000 0.255 108 F C 1.921 177.619 175.800 -0.169 0.000 0.959 108 F CA 0.623 58.539 58.000 -0.140 0.000 1.170 108 F CB -0.612 38.314 39.000 -0.124 0.000 1.376 108 F HN -0.199 nan 8.300 nan 0.000 0.709 109 T N 0.858 115.241 114.554 -0.285 0.000 2.635 109 T HA -0.131 4.364 4.350 0.240 0.000 0.267 109 T C 2.068 176.626 174.700 -0.237 0.000 1.040 109 T CA 2.015 63.866 62.100 -0.415 0.000 1.156 109 T CB -1.280 67.398 68.868 -0.317 0.000 0.863 109 T HN 0.442 nan 8.240 nan 0.000 0.430 110 G N 0.992 109.712 108.800 -0.133 0.000 2.422 110 G HA2 -0.156 3.949 3.960 0.240 0.000 0.218 110 G HA3 -0.156 3.949 3.960 0.240 0.000 0.218 110 G C 1.546 176.408 174.900 -0.063 0.000 1.146 110 G CA 0.702 45.743 45.100 -0.097 0.000 0.769 110 G HN 0.484 nan 8.290 nan 0.000 0.547 111 L N 0.421 121.615 121.223 -0.048 0.000 2.083 111 L HA -0.059 4.425 4.340 0.240 0.000 0.209 111 L C 2.877 179.688 176.870 -0.097 0.000 1.083 111 L CA 0.946 55.775 54.840 -0.018 0.000 0.752 111 L CB -0.120 41.950 42.059 0.018 0.000 0.899 111 L HN 0.114 nan 8.230 nan 0.000 0.433 112 V N 0.216 119.961 119.914 -0.283 0.000 2.358 112 V HA -0.254 4.010 4.120 0.240 0.000 0.246 112 V C 2.234 178.228 176.094 -0.166 0.000 1.047 112 V CA 1.880 63.896 62.300 -0.472 0.000 1.035 112 V CB -0.783 30.635 31.823 -0.674 0.000 0.658 112 V HN 0.512 nan 8.190 nan 0.000 0.452 113 N N -0.002 118.620 118.700 -0.130 0.000 2.188 113 N HA -0.114 4.770 4.740 0.240 0.000 0.184 113 N C 1.919 177.440 175.510 0.017 0.000 1.018 113 N CA 1.803 54.821 53.050 -0.053 0.000 0.858 113 N CB -0.469 37.978 38.487 -0.065 0.000 0.989 113 N HN 0.451 nan 8.380 nan 0.000 0.426 114 T N 0.055 114.639 114.554 0.050 0.000 2.777 114 T HA -0.071 4.423 4.350 0.240 0.000 0.266 114 T C 1.886 176.624 174.700 0.063 0.000 1.040 114 T CA 1.484 63.641 62.100 0.095 0.000 1.141 114 T CB -0.536 68.423 68.868 0.151 0.000 0.868 114 T HN 0.263 nan 8.240 nan 0.000 0.444 115 T N 1.953 116.563 114.554 0.092 0.000 2.684 115 T HA -0.139 4.355 4.350 0.240 0.000 0.267 115 T C 2.287 177.061 174.700 0.123 0.000 1.036 115 T CA 1.776 63.964 62.100 0.147 0.000 1.148 115 T CB -0.778 68.274 68.868 0.307 0.000 0.863 115 T HN 0.394 nan 8.240 nan 0.000 0.436 116 T N 1.881 116.499 114.554 0.107 0.000 2.720 116 T HA -0.056 4.438 4.350 0.240 0.000 0.268 116 T C 2.364 177.083 174.700 0.031 0.000 1.037 116 T CA 1.233 63.378 62.100 0.075 0.000 1.144 116 T CB -0.555 68.338 68.868 0.043 0.000 0.864 116 T HN 0.444 nan 8.240 nan 0.000 0.444 117 A N 0.854 123.692 122.820 0.030 0.000 1.902 117 A HA 0.034 4.498 4.320 0.240 0.000 0.217 117 A C 2.292 179.907 177.584 0.052 0.000 1.181 117 A CA 1.150 53.206 52.037 0.031 0.000 0.623 117 A CB -0.750 18.283 19.000 0.056 0.000 0.818 117 A HN 0.533 nan 8.150 nan 0.000 0.443 118 I N -0.511 120.069 120.570 0.017 0.000 2.546 118 I HA -0.143 4.171 4.170 0.240 0.000 0.255 118 I C 1.957 178.035 176.117 -0.066 0.000 1.163 118 I CA 0.526 61.790 61.300 -0.060 0.000 1.457 118 I CB 0.010 37.795 38.000 -0.358 0.000 1.092 118 I HN 0.203 nan 8.210 nan 0.000 0.434 119 L N 0.449 121.680 121.223 0.014 0.000 2.079 119 L HA -0.290 4.194 4.340 0.240 0.000 0.210 119 L C 2.027 178.874 176.870 -0.039 0.000 1.081 119 L CA 1.845 56.728 54.840 0.071 0.000 0.752 119 L CB -1.455 40.650 42.059 0.077 0.000 0.896 119 L HN 0.299 nan 8.230 nan 0.000 0.433 120 D N -0.476 119.810 120.400 -0.189 0.000 2.203 120 D HA -0.236 4.548 4.640 0.240 0.000 0.199 120 D C 1.968 177.893 176.300 -0.626 0.000 0.997 120 D CA 1.446 55.182 54.000 -0.439 0.000 0.863 120 D CB -0.040 40.356 40.800 -0.673 0.000 0.928 120 D HN 0.337 nan 8.370 nan 0.000 0.458 121 F N -2.318 117.448 119.950 -0.307 0.000 2.530 121 F HA 0.112 4.783 4.527 0.240 0.000 0.292 121 F C 1.696 177.427 175.800 -0.115 0.000 1.109 121 F CA -0.115 57.613 58.000 -0.452 0.000 1.450 121 F CB -0.080 38.178 39.000 -1.238 0.000 1.114 121 F HN 0.012 nan 8.300 nan 0.000 0.560 122 W N 0.180 121.470 121.300 -0.017 0.000 2.907 122 W HA 0.168 4.971 4.660 0.238 0.000 0.271 122 W C 0.519 177.037 176.519 -0.000 0.000 1.253 122 W CA -0.222 57.139 57.345 0.027 0.000 1.501 122 W CB -0.550 28.958 29.460 0.081 0.000 1.047 122 W HN -0.264 nan 8.180 nan 0.000 0.610 123 D N 1.820 122.329 120.400 0.182 0.000 2.472 123 D HA -0.076 4.709 4.640 0.240 0.000 0.248 123 D C 1.481 177.817 176.300 0.059 0.000 1.174 123 D CA 0.591 54.649 54.000 0.095 0.000 0.883 123 D CB 1.116 41.937 40.800 0.034 0.000 1.149 123 D HN 0.240 nan 8.370 nan 0.000 0.488 124 K N 3.805 124.230 120.400 0.043 0.000 2.209 124 K HA -0.140 4.324 4.320 0.240 0.000 0.204 124 K C 1.615 178.222 176.600 0.011 0.000 1.048 124 K CA 0.858 57.157 56.287 0.021 0.000 0.940 124 K CB 0.047 32.551 32.500 0.007 0.000 0.729 124 K HN 0.256 nan 8.250 nan 0.000 0.451 125 R N 1.111 121.616 120.500 0.008 0.000 2.159 125 R HA -0.048 4.436 4.340 0.240 0.000 0.237 125 R C 1.338 177.634 176.300 -0.007 0.000 1.131 125 R CA 1.566 57.665 56.100 -0.001 0.000 0.982 125 R CB -0.154 30.144 30.300 -0.003 0.000 0.868 125 R HN 0.263 nan 8.270 nan 0.000 0.453 126 K N -0.579 119.815 120.400 -0.009 0.000 2.410 126 K HA 0.155 4.619 4.320 0.240 0.000 0.200 126 K C 0.662 177.255 176.600 -0.012 0.000 1.023 126 K CA 0.450 56.723 56.287 -0.023 0.000 1.149 126 K CB 1.175 33.645 32.500 -0.051 0.000 0.859 126 K HN 0.361 nan 8.250 nan 0.000 0.514 127 G N 1.026 109.828 108.800 0.003 0.000 2.195 127 G HA2 -0.255 3.849 3.960 0.240 0.000 0.246 127 G HA3 -0.255 3.849 3.960 0.240 0.000 0.246 127 G C 0.536 175.455 174.900 0.031 0.000 0.984 127 G CA -0.205 44.902 45.100 0.012 0.000 0.633 127 G HN 0.509 nan 8.290 nan 0.000 0.525 128 G N 0.466 109.292 108.800 0.043 0.000 2.699 128 G HA2 0.475 4.579 3.960 0.240 0.000 0.246 128 G HA3 0.475 4.579 3.960 0.240 0.000 0.246 128 G C -0.393 174.552 174.900 0.074 0.000 1.219 128 G CA 0.119 45.273 45.100 0.090 0.000 0.866 128 G HN 0.241 nan 8.290 nan 0.000 0.572 129 P HA 0.176 nan 4.420 nan 0.000 0.255 129 P C 1.022 178.268 177.300 -0.089 0.000 1.248 129 P CA 0.933 64.041 63.100 0.013 0.000 0.807 129 P CB 0.153 31.877 31.700 0.039 0.000 1.150 130 G N -0.709 108.028 108.800 -0.104 0.000 2.782 130 G HA2 0.223 4.327 3.960 0.240 0.000 0.228 130 G HA3 0.223 4.327 3.960 0.240 0.000 0.228 130 G C -0.215 174.217 174.900 -0.779 0.000 1.372 130 G CA -0.589 44.364 45.100 -0.245 0.000 0.862 130 G HN 0.644 nan 8.290 nan 0.000 0.547 131 G N -1.952 106.322 108.800 -0.878 0.000 2.340 131 G HA2 0.636 4.741 3.960 0.240 0.000 0.299 131 G HA3 0.636 4.741 3.960 0.240 0.000 0.299 131 G C -1.546 172.891 174.900 -0.772 0.000 1.291 131 G CA -0.204 43.986 45.100 -1.517 0.000 0.841 131 G HN 1.342 nan 8.290 nan 0.000 0.500 132 I N 0.608 120.816 120.570 -0.604 0.000 2.466 132 I HA 0.486 4.800 4.170 0.240 0.000 0.289 132 I C -0.666 175.486 176.117 0.058 0.000 1.026 132 I CA -0.659 60.560 61.300 -0.136 0.000 1.078 132 I CB 2.142 40.129 38.000 -0.022 0.000 1.249 132 I HN 0.244 nan 8.210 nan 0.000 0.429 133 I N 5.384 125.954 120.570 0.001 0.000 2.418 133 I HA 0.555 4.869 4.170 0.240 0.000 0.287 133 I C -0.037 175.889 176.117 -0.318 0.000 1.008 133 I CA -0.603 60.701 61.300 0.006 0.000 1.104 133 I CB 1.951 40.018 38.000 0.111 0.000 1.264 133 I HN 0.591 nan 8.210 nan 0.000 0.438 134 A N 6.188 128.838 122.820 -0.283 0.000 2.258 134 A HA 0.599 5.063 4.320 0.240 0.000 0.316 134 A C -0.666 176.848 177.584 -0.116 0.000 1.279 134 A CA -0.641 51.162 52.037 -0.390 0.000 0.876 134 A CB 0.322 19.265 19.000 -0.095 0.000 1.170 134 A HN 0.675 nan 8.150 nan 0.000 0.520 135 N N 2.075 120.724 118.700 -0.085 0.000 2.408 135 N HA 0.378 5.262 4.740 0.240 0.000 0.280 135 N C -0.761 174.755 175.510 0.009 0.000 1.002 135 N CA -0.218 52.836 53.050 0.007 0.000 0.907 135 N CB 1.552 40.065 38.487 0.043 0.000 1.161 135 N HN 0.597 nan 8.380 nan 0.000 0.488 136 I N 2.305 122.902 120.570 0.044 0.000 2.363 136 I HA 0.125 4.439 4.170 0.240 0.000 0.292 136 I C 0.764 176.885 176.117 0.006 0.000 1.075 136 I CA -0.296 61.018 61.300 0.024 0.000 1.333 136 I CB 0.133 38.211 38.000 0.130 0.000 1.415 136 I HN 0.443 nan 8.210 nan 0.000 0.502 137 C N 3.250 122.531 119.300 -0.033 0.000 2.529 137 C HA 0.630 5.234 4.460 0.240 0.000 0.076 137 C C 0.716 175.640 174.990 -0.109 0.000 2.319 137 C CA -0.163 58.812 59.018 -0.072 0.000 1.550 137 C CB 0.978 28.679 27.740 -0.065 0.000 2.479 137 C HN 0.791 nan 8.230 nan 0.000 0.351 138 S N -1.209 114.380 115.700 -0.184 0.000 2.754 138 S HA 0.119 4.734 4.470 0.240 0.000 0.302 138 S C 0.096 174.398 174.600 -0.497 0.000 0.922 138 S CA 0.095 58.161 58.200 -0.223 0.000 0.822 138 S CB 0.237 63.353 63.200 -0.140 0.000 1.020 138 S HN 1.241 nan 8.310 nan 0.000 0.475 139 V N 2.487 122.078 119.914 -0.539 0.000 2.546 139 V HA -0.081 4.183 4.120 0.240 0.000 0.254 139 V C 2.424 178.249 176.094 -0.447 0.000 1.076 139 V CA 2.580 64.399 62.300 -0.802 0.000 1.087 139 V CB -2.155 29.483 31.823 -0.307 0.000 0.674 139 V HN 1.242 nan 8.190 nan 0.000 0.470 140 T N -1.771 112.660 114.554 -0.205 0.000 3.007 140 T HA 0.059 4.554 4.350 0.240 0.000 0.270 140 T C 1.877 176.536 174.700 -0.068 0.000 1.107 140 T CA 1.182 63.246 62.100 -0.061 0.000 1.118 140 T CB -0.649 68.247 68.868 0.047 0.000 0.889 140 T HN 0.665 nan 8.240 nan 0.000 0.506 141 G N 0.044 108.751 108.800 -0.154 0.000 2.509 141 G HA2 0.071 4.175 3.960 0.240 0.000 0.218 141 G HA3 0.071 4.175 3.960 0.240 0.000 0.218 141 G C 0.965 176.027 174.900 0.271 0.000 1.124 141 G CA 0.280 45.366 45.100 -0.023 0.000 0.776 141 G HN 0.501 nan 8.290 nan 0.000 0.547 142 F N 0.703 120.746 119.950 0.154 0.000 2.164 142 F HA 0.259 4.930 4.527 0.240 0.000 0.287 142 F C 0.673 176.539 175.800 0.110 0.000 1.086 142 F CA -0.388 57.740 58.000 0.212 0.000 1.249 142 F CB -0.766 38.344 39.000 0.183 0.000 1.059 142 F HN -0.013 nan 8.300 nan 0.000 0.490 143 N N -0.919 117.937 118.700 0.260 0.000 2.500 143 N HA 0.540 5.424 4.740 0.240 0.000 0.291 143 N C -0.898 174.676 175.510 0.107 0.000 1.092 143 N CA -0.288 52.855 53.050 0.156 0.000 0.890 143 N CB 2.020 40.594 38.487 0.145 0.000 1.466 143 N HN 0.134 nan 8.380 nan 0.000 0.507 144 A N 1.837 124.717 122.820 0.100 0.000 2.466 144 A HA 0.320 4.784 4.320 0.240 0.000 0.238 144 A C 0.101 177.743 177.584 0.096 0.000 1.074 144 A CA -0.057 52.035 52.037 0.090 0.000 0.774 144 A CB -0.024 19.033 19.000 0.094 0.000 1.015 144 A HN 0.737 nan 8.150 nan 0.000 0.498 145 I N 3.141 123.757 120.570 0.077 0.000 2.308 145 I HA 0.087 4.401 4.170 0.240 0.000 0.293 145 I C 1.558 177.676 176.117 0.002 0.000 1.078 145 I CA -0.128 61.182 61.300 0.017 0.000 1.292 145 I CB 0.427 38.443 38.000 0.026 0.000 1.423 145 I HN 0.913 nan 8.210 nan 0.000 0.493 146 H N 4.582 123.698 119.070 0.077 0.000 2.547 146 H HA -0.032 4.668 4.556 0.240 0.000 0.272 146 H C 0.924 176.315 175.328 0.105 0.000 0.989 146 H CA 0.441 56.529 56.048 0.067 0.000 1.214 146 H CB 0.087 29.880 29.762 0.051 0.000 1.389 146 H HN 0.573 nan 8.280 nan 0.000 0.577 147 Q N 1.487 121.219 119.800 -0.112 0.000 2.369 147 Q HA 0.040 4.524 4.340 0.240 0.000 0.206 147 Q C 0.942 177.052 176.000 0.183 0.000 0.963 147 Q CA 0.855 56.712 55.803 0.090 0.000 0.894 147 Q CB 0.552 29.293 28.738 0.006 0.000 0.965 147 Q HN 0.479 nan 8.270 nan 0.000 0.475 148 V N -2.362 117.644 119.914 0.153 0.000 2.266 148 V HA 0.332 4.596 4.120 0.240 0.000 0.266 148 V C -2.249 173.924 176.094 0.131 0.000 1.036 148 V CA -1.678 60.738 62.300 0.193 0.000 0.828 148 V CB 0.953 32.885 31.823 0.181 0.000 1.081 148 V HN -0.043 nan 8.190 nan 0.000 0.449 149 P HA -0.029 nan 4.420 nan 0.000 0.220 149 P C 1.500 178.732 177.300 -0.114 0.000 1.152 149 P CA 0.936 63.984 63.100 -0.087 0.000 0.812 149 P CB 0.669 32.191 31.700 -0.297 0.000 0.792 150 V N -0.408 119.444 119.914 -0.105 0.000 2.283 150 V HA -0.241 4.024 4.120 0.240 0.000 0.243 150 V C 2.674 178.780 176.094 0.019 0.000 1.039 150 V CA 1.642 63.907 62.300 -0.058 0.000 1.016 150 V CB -1.715 30.103 31.823 -0.009 0.000 0.650 150 V HN -0.047 nan 8.190 nan 0.000 0.449 151 Y N 1.884 122.168 120.300 -0.028 0.000 2.040 151 Y HA -0.337 4.358 4.550 0.242 0.000 0.275 151 Y C 2.791 178.656 175.900 -0.059 0.000 1.171 151 Y CA 2.282 60.358 58.100 -0.040 0.000 1.123 151 Y CB -0.507 37.917 38.460 -0.059 0.000 0.963 151 Y HN 0.216 nan 8.280 nan 0.000 0.493 152 S N 0.450 116.173 115.700 0.038 0.000 2.370 152 S HA -0.242 4.372 4.470 0.240 0.000 0.226 152 S C 2.245 176.764 174.600 -0.135 0.000 1.033 152 S CA 1.125 59.288 58.200 -0.062 0.000 1.011 152 S CB -0.930 62.301 63.200 0.051 0.000 0.852 152 S HN 0.669 nan 8.310 nan 0.000 0.457 153 A N 1.926 124.679 122.820 -0.111 0.000 1.933 153 A HA -0.117 4.347 4.320 0.240 0.000 0.218 153 A C 2.387 179.852 177.584 -0.198 0.000 1.175 153 A CA 1.989 53.949 52.037 -0.128 0.000 0.628 153 A CB -0.998 17.938 19.000 -0.108 0.000 0.814 153 A HN 0.635 nan 8.150 nan 0.000 0.444 154 S N -0.426 115.148 115.700 -0.210 0.000 2.399 154 S HA -0.139 4.475 4.470 0.240 0.000 0.231 154 S C 1.814 176.212 174.600 -0.337 0.000 1.022 154 S CA 1.345 59.402 58.200 -0.238 0.000 0.983 154 S CB -0.200 62.921 63.200 -0.131 0.000 0.803 154 S HN 0.454 nan 8.310 nan 0.000 0.480 155 K N 1.762 121.941 120.400 -0.369 0.000 2.116 155 K HA 0.298 4.762 4.320 0.240 0.000 0.203 155 K C 2.528 178.993 176.600 -0.224 0.000 1.052 155 K CA 1.062 57.153 56.287 -0.328 0.000 0.952 155 K CB -1.079 31.181 32.500 -0.400 0.000 0.729 155 K HN 0.477 nan 8.250 nan 0.000 0.446 156 A N 1.888 124.602 122.820 -0.176 0.000 1.917 156 A HA -0.175 4.289 4.320 0.240 0.000 0.219 156 A C 2.438 179.913 177.584 -0.181 0.000 1.182 156 A CA 2.266 54.252 52.037 -0.086 0.000 0.633 156 A CB -0.675 18.312 19.000 -0.023 0.000 0.819 156 A HN 0.296 nan 8.150 nan 0.000 0.448 157 A N -0.180 122.414 122.820 -0.376 0.000 1.883 157 A HA -0.084 4.380 4.320 0.240 0.000 0.217 157 A C 2.300 179.626 177.584 -0.431 0.000 1.186 157 A CA 2.603 54.256 52.037 -0.641 0.000 0.624 157 A CB -1.243 16.792 19.000 -1.609 0.000 0.822 157 A HN 1.160 nan 8.150 nan 0.000 0.444 158 V N -2.877 116.844 119.914 -0.320 0.000 2.719 158 V HA -0.063 4.201 4.120 0.240 0.000 0.252 158 V C 2.160 178.240 176.094 -0.023 0.000 1.065 158 V CA 1.407 63.664 62.300 -0.072 0.000 1.086 158 V CB -1.041 30.761 31.823 -0.035 0.000 0.700 158 V HN 0.187 nan 8.190 nan 0.000 0.467 159 V N 1.248 121.107 119.914 -0.091 0.000 2.287 159 V HA -0.264 4.000 4.120 0.240 0.000 0.248 159 V C 2.977 178.932 176.094 -0.233 0.000 1.053 159 V CA 2.671 64.890 62.300 -0.135 0.000 1.027 159 V CB -0.848 30.903 31.823 -0.120 0.000 0.646 159 V HN 0.731 nan 8.190 nan 0.000 0.447 160 S N -0.321 115.264 115.700 -0.192 0.000 2.348 160 S HA -0.253 4.361 4.470 0.240 0.000 0.221 160 S C 2.000 176.561 174.600 -0.064 0.000 1.033 160 S CA 1.946 60.048 58.200 -0.164 0.000 1.010 160 S CB -0.589 62.577 63.200 -0.057 0.000 0.891 160 S HN 0.530 nan 8.310 nan 0.000 0.442 161 F N 2.370 122.261 119.950 -0.098 0.000 2.154 161 F HA -0.113 4.556 4.527 0.237 0.000 0.301 161 F C 2.333 178.109 175.800 -0.040 0.000 1.087 161 F CA 2.182 60.170 58.000 -0.021 0.000 1.274 161 F CB -0.882 38.156 39.000 0.064 0.000 1.009 161 F HN 0.258 nan 8.300 nan 0.000 0.485 162 T N 0.364 114.889 114.554 -0.048 0.000 2.812 162 T HA -0.149 4.346 4.350 0.240 0.000 0.264 162 T C 1.687 176.269 174.700 -0.196 0.000 1.042 162 T CA 1.245 63.266 62.100 -0.131 0.000 1.140 162 T CB -0.370 68.474 68.868 -0.041 0.000 0.870 162 T HN 0.245 nan 8.240 nan 0.000 0.445 163 N N 1.527 120.094 118.700 -0.222 0.000 2.061 163 N HA -0.078 4.806 4.740 0.240 0.000 0.193 163 N C 2.129 177.521 175.510 -0.197 0.000 1.030 163 N CA 1.316 54.224 53.050 -0.236 0.000 0.856 163 N CB -0.562 37.722 38.487 -0.340 0.000 1.023 163 N HN 0.275 nan 8.380 nan 0.000 0.424 164 S N 0.982 116.554 115.700 -0.214 0.000 2.383 164 S HA 0.064 4.678 4.470 0.240 0.000 0.227 164 S C 2.129 176.589 174.600 -0.233 0.000 1.026 164 S CA 0.368 58.453 58.200 -0.193 0.000 0.981 164 S CB -0.175 62.919 63.200 -0.176 0.000 0.818 164 S HN 0.243 nan 8.310 nan 0.000 0.472 165 L N 1.144 122.152 121.223 -0.359 0.000 2.042 165 L HA -0.194 4.290 4.340 0.240 0.000 0.210 165 L C 2.788 179.564 176.870 -0.157 0.000 1.076 165 L CA 1.321 55.982 54.840 -0.298 0.000 0.749 165 L CB -0.690 41.161 42.059 -0.347 0.000 0.893 165 L HN 0.351 nan 8.230 nan 0.000 0.432 166 A N -0.015 122.724 122.820 -0.136 0.000 1.933 166 A HA -0.235 4.229 4.320 0.240 0.000 0.218 166 A C 2.240 179.781 177.584 -0.072 0.000 1.175 166 A CA 1.726 53.714 52.037 -0.082 0.000 0.628 166 A CB -0.342 18.616 19.000 -0.071 0.000 0.814 166 A HN 0.347 nan 8.150 nan 0.000 0.444 167 K N -0.484 119.865 120.400 -0.086 0.000 2.288 167 K HA 0.101 4.565 4.320 0.240 0.000 0.201 167 K C 1.178 177.743 176.600 -0.058 0.000 1.048 167 K CA 0.716 56.962 56.287 -0.067 0.000 0.956 167 K CB -0.207 32.252 32.500 -0.068 0.000 0.746 167 K HN 0.463 nan 8.250 nan 0.000 0.461 168 L N 0.189 121.371 121.223 -0.068 0.000 2.591 168 L HA 0.084 4.568 4.340 0.240 0.000 0.228 168 L C 2.126 178.974 176.870 -0.035 0.000 1.133 168 L CA -0.209 54.601 54.840 -0.049 0.000 0.880 168 L CB -0.262 41.763 42.059 -0.056 0.000 1.033 168 L HN 0.128 nan 8.230 nan 0.000 0.450 169 A N 1.346 124.144 122.820 -0.037 0.000 1.908 169 A HA -0.107 4.357 4.320 0.240 0.000 0.218 169 A C -0.134 177.436 177.584 -0.023 0.000 1.181 169 A CA 1.455 53.475 52.037 -0.028 0.000 0.627 169 A CB -1.560 17.424 19.000 -0.028 0.000 0.818 169 A HN 0.281 nan 8.150 nan 0.000 0.445 170 P HA -0.080 nan 4.420 nan 0.000 0.221 170 P C 1.081 178.372 177.300 -0.014 0.000 1.145 170 P CA 0.913 64.002 63.100 -0.018 0.000 0.795 170 P CB -0.040 31.649 31.700 -0.019 0.000 0.775 171 I N -1.267 119.295 120.570 -0.013 0.000 2.628 171 I HA -0.074 4.240 4.170 0.240 0.000 0.255 171 I C 2.111 178.227 176.117 -0.001 0.000 1.119 171 I CA 1.564 62.860 61.300 -0.007 0.000 1.448 171 I CB -0.637 37.359 38.000 -0.007 0.000 1.133 171 I HN -0.005 nan 8.210 nan 0.000 0.438 172 T N -2.685 111.869 114.554 0.001 0.000 3.051 172 T HA 0.262 4.756 4.350 0.240 0.000 0.255 172 T C 1.702 176.412 174.700 0.016 0.000 1.085 172 T CA 0.593 62.704 62.100 0.017 0.000 1.109 172 T CB 0.474 69.362 68.868 0.032 0.000 0.921 172 T HN 0.442 nan 8.240 nan 0.000 0.488 173 G N 0.766 109.561 108.800 -0.007 0.000 2.199 173 G HA2 -0.223 3.881 3.960 0.240 0.000 0.254 173 G HA3 -0.223 3.881 3.960 0.240 0.000 0.254 173 G C 0.061 174.923 174.900 -0.063 0.000 0.982 173 G CA 0.007 45.087 45.100 -0.032 0.000 0.632 173 G HN 0.762 nan 8.290 nan 0.000 0.529 174 V N 2.806 122.704 119.914 -0.027 0.000 2.347 174 V HA 0.615 4.879 4.120 0.240 0.000 0.280 174 V C 0.925 177.001 176.094 -0.029 0.000 1.021 174 V CA 0.025 62.305 62.300 -0.032 0.000 0.847 174 V CB 1.049 32.937 31.823 0.108 0.000 0.990 174 V HN 0.652 nan 8.190 nan 0.000 0.444 175 T N 2.309 116.835 114.554 -0.047 0.000 2.874 175 T HA 0.869 5.363 4.350 0.240 0.000 0.281 175 T C -0.129 174.563 174.700 -0.012 0.000 0.994 175 T CA -0.235 61.859 62.100 -0.010 0.000 1.015 175 T CB 1.987 70.870 68.868 0.025 0.000 1.028 175 T HN 1.203 nan 8.240 nan 0.000 0.523 176 A N 1.185 124.007 122.820 0.004 0.000 2.604 176 A HA 0.747 5.211 4.320 0.240 0.000 0.295 176 A C -1.636 175.955 177.584 0.011 0.000 1.067 176 A CA -1.245 50.739 52.037 -0.090 0.000 0.683 176 A CB 1.086 20.031 19.000 -0.092 0.000 1.281 176 A HN 1.320 nan 8.150 nan 0.000 0.407 177 Y N -1.031 119.296 120.300 0.045 0.000 2.609 177 Y HA 0.808 5.501 4.550 0.240 0.000 0.336 177 Y C -0.165 175.778 175.900 0.072 0.000 1.129 177 Y CA -0.721 57.406 58.100 0.044 0.000 1.040 177 Y CB 0.924 39.460 38.460 0.128 0.000 1.310 177 Y HN 1.040 nan 8.280 nan 0.000 0.460 178 S N 2.066 117.922 115.700 0.259 0.000 2.578 178 S HA 0.797 5.411 4.470 0.240 0.000 0.301 178 S C -1.183 173.575 174.600 0.263 0.000 1.091 178 S CA -0.712 57.583 58.200 0.158 0.000 1.032 178 S CB 1.730 64.972 63.200 0.069 0.000 1.064 178 S HN 0.599 nan 8.310 nan 0.000 0.508 179 I N 2.733 123.357 120.570 0.091 0.000 2.382 179 I HA 0.371 4.685 4.170 0.240 0.000 0.286 179 I C -0.703 175.387 176.117 -0.045 0.000 1.002 179 I CA -0.608 60.673 61.300 -0.032 0.000 1.135 179 I CB 1.176 38.873 38.000 -0.504 0.000 1.288 179 I HN 0.725 nan 8.210 nan 0.000 0.448 180 N N 8.281 127.001 118.700 0.032 0.000 2.696 180 N HA 0.341 5.225 4.740 0.240 0.000 0.246 180 N C -2.717 172.768 175.510 -0.042 0.000 1.057 180 N CA -1.235 51.786 53.050 -0.047 0.000 0.867 180 N CB 2.040 40.473 38.487 -0.089 0.000 1.141 180 N HN 0.185 nan 8.380 nan 0.000 0.517 181 P HA 0.126 nan 4.420 nan 0.000 0.275 181 P C 0.721 178.010 177.300 -0.018 0.000 1.227 181 P CA -0.049 63.048 63.100 -0.005 0.000 0.781 181 P CB 0.907 32.619 31.700 0.020 0.000 0.906 182 G N 2.581 111.390 108.800 0.014 0.000 2.570 182 G HA2 0.260 4.364 3.960 0.240 0.000 0.276 182 G HA3 0.260 4.364 3.960 0.240 0.000 0.276 182 G C -0.227 174.687 174.900 0.023 0.000 1.346 182 G CA -0.524 44.587 45.100 0.019 0.000 1.034 182 G HN 0.381 nan 8.290 nan 0.000 0.512 183 I N 0.682 121.271 120.570 0.032 0.000 2.598 183 I HA 0.165 4.479 4.170 0.240 0.000 0.284 183 I C 0.370 176.508 176.117 0.036 0.000 1.140 183 I CA 0.510 61.828 61.300 0.030 0.000 1.420 183 I CB -0.064 37.967 38.000 0.051 0.000 1.387 183 I HN 0.101 nan 8.210 nan 0.000 0.553 184 T N 7.010 121.577 114.554 0.021 0.000 2.881 184 T HA 0.327 4.821 4.350 0.240 0.000 0.291 184 T C 0.252 174.955 174.700 0.006 0.000 0.990 184 T CA -0.761 61.356 62.100 0.028 0.000 0.976 184 T CB 1.108 69.999 68.868 0.038 0.000 0.970 184 T HN 0.327 nan 8.240 nan 0.000 0.438 185 R N 3.085 123.603 120.500 0.030 0.000 2.498 185 R HA 0.341 4.826 4.340 0.240 0.000 0.334 185 R C 0.877 177.167 176.300 -0.017 0.000 1.106 185 R CA 0.195 56.314 56.100 0.031 0.000 0.995 185 R CB -0.319 30.043 30.300 0.103 0.000 0.989 185 R HN 0.826 nan 8.270 nan 0.000 0.455 186 T N -0.697 113.751 114.554 -0.177 0.000 2.778 186 T HA 0.421 4.915 4.350 0.240 0.000 0.293 186 T C -2.222 172.168 174.700 -0.517 0.000 1.144 186 T CA -1.834 60.158 62.100 -0.180 0.000 1.010 186 T CB 1.959 70.776 68.868 -0.086 0.000 1.325 186 T HN 0.066 nan 8.240 nan 0.000 0.515 187 P HA 0.093 nan 4.420 nan 0.000 0.223 187 P C 1.659 178.852 177.300 -0.178 0.000 1.151 187 P CA 0.175 63.178 63.100 -0.161 0.000 0.787 187 P CB -0.043 31.681 31.700 0.041 0.000 0.788 188 L N 0.412 121.527 121.223 -0.180 0.000 2.012 188 L HA -0.133 4.352 4.340 0.240 0.000 0.210 188 L C 1.790 178.548 176.870 -0.186 0.000 1.073 188 L CA 1.788 56.529 54.840 -0.165 0.000 0.748 188 L CB -0.696 41.262 42.059 -0.168 0.000 0.891 188 L HN -0.086 nan 8.230 nan 0.000 0.431 189 V N -4.918 114.874 119.914 -0.203 0.000 3.596 189 V HA 0.060 4.325 4.120 0.240 0.000 0.289 189 V C 2.003 178.225 176.094 0.214 0.000 1.336 189 V CA 0.142 62.446 62.300 0.007 0.000 1.137 189 V CB -0.987 30.818 31.823 -0.030 0.000 0.966 189 V HN 0.404 nan 8.190 nan 0.000 0.428 190 H N 1.298 120.469 119.070 0.169 0.000 2.343 190 H HA 0.224 4.924 4.556 0.241 0.000 0.303 190 H C 1.122 176.495 175.328 0.075 0.000 1.068 190 H CA 1.743 57.852 56.048 0.101 0.000 1.359 190 H CB 0.406 30.201 29.762 0.055 0.000 1.402 190 H HN 0.573 nan 8.280 nan 0.000 0.515 191 T N 0.170 114.864 114.554 0.232 0.000 2.952 191 T HA 0.487 4.981 4.350 0.240 0.000 0.305 191 T C -1.642 173.153 174.700 0.159 0.000 1.064 191 T CA -0.743 61.400 62.100 0.072 0.000 1.008 191 T CB 0.533 69.420 68.868 0.032 0.000 1.078 191 T HN 0.139 nan 8.240 nan 0.000 0.459 192 F N 1.392 121.309 119.950 -0.055 0.000 2.693 192 F HA 0.650 5.322 4.527 0.241 0.000 0.309 192 F C -0.891 174.841 175.800 -0.113 0.000 1.129 192 F CA -1.404 56.539 58.000 -0.094 0.000 0.948 192 F CB 0.737 39.667 39.000 -0.117 0.000 1.315 192 F HN 0.286 nan 8.300 nan 0.000 0.447 193 N N 1.782 120.496 118.700 0.024 0.000 2.458 193 N HA 0.294 5.178 4.740 0.240 0.000 0.270 193 N C -0.350 175.211 175.510 0.086 0.000 1.102 193 N CA -0.157 52.796 53.050 -0.163 0.000 0.967 193 N CB 1.622 39.711 38.487 -0.664 0.000 1.078 193 N HN 0.850 nan 8.380 nan 0.000 0.471 194 S N 1.156 116.922 115.700 0.110 0.000 2.632 194 S HA 0.281 4.895 4.470 0.240 0.000 0.267 194 S C -0.207 174.605 174.600 0.353 0.000 1.276 194 S CA -0.896 57.443 58.200 0.231 0.000 0.998 194 S CB 0.792 64.088 63.200 0.160 0.000 0.953 194 S HN 0.609 nan 8.310 nan 0.000 0.547 195 W N 3.329 124.730 121.300 0.168 0.000 2.368 195 W HA 0.380 5.186 4.660 0.243 0.000 0.316 195 W C 0.275 176.864 176.519 0.118 0.000 1.375 195 W CA -0.836 56.603 57.345 0.158 0.000 1.261 195 W CB -0.757 28.777 29.460 0.124 0.000 1.298 195 W HN 0.729 nan 8.180 nan 0.000 0.539 196 L N 6.749 127.752 121.223 -0.367 0.000 3.839 196 L HA -0.398 4.087 4.340 0.240 0.000 0.416 196 L C 0.398 177.164 176.870 -0.173 0.000 1.195 196 L CA 0.786 55.355 54.840 -0.452 0.000 0.946 196 L CB -1.774 39.794 42.059 -0.819 0.000 1.891 196 L HN 0.541 nan 8.230 nan 0.000 0.963 197 D N -1.024 119.389 120.400 0.020 0.000 2.779 197 D HA -0.186 4.598 4.640 0.240 0.000 0.223 197 D C 1.382 177.702 176.300 0.033 0.000 1.227 197 D CA 1.075 55.121 54.000 0.076 0.000 0.653 197 D CB -0.699 40.140 40.800 0.065 0.000 0.973 197 D HN 0.608 nan 8.370 nan 0.000 0.402 198 V N -2.029 117.925 119.914 0.065 0.000 2.667 198 V HA -0.058 4.207 4.120 0.240 0.000 0.252 198 V C 0.986 177.124 176.094 0.074 0.000 1.065 198 V CA 1.590 63.937 62.300 0.078 0.000 1.083 198 V CB 0.001 31.919 31.823 0.158 0.000 0.692 198 V HN 0.189 nan 8.190 nan 0.000 0.468 199 E N 0.587 120.828 120.200 0.067 0.000 3.117 199 E HA 0.391 4.885 4.350 0.240 0.000 0.262 199 E C -2.038 174.553 176.600 -0.015 0.000 1.202 199 E CA -2.214 54.204 56.400 0.030 0.000 0.853 199 E CB 1.337 31.055 29.700 0.029 0.000 1.426 199 E HN 0.267 nan 8.360 nan 0.000 0.387 200 P HA -0.145 nan 4.420 nan 0.000 0.218 200 P C 0.305 177.549 177.300 -0.093 0.000 1.146 200 P CA 1.013 64.087 63.100 -0.043 0.000 0.813 200 P CB 0.202 31.890 31.700 -0.019 0.000 0.778 201 R N -0.678 119.772 120.500 -0.082 0.000 2.568 201 R HA 0.152 4.636 4.340 0.240 0.000 0.288 201 R C 1.672 177.881 176.300 -0.152 0.000 1.077 201 R CA -0.201 55.835 56.100 -0.107 0.000 1.102 201 R CB -0.489 29.776 30.300 -0.057 0.000 1.278 201 R HN 0.071 nan 8.270 nan 0.000 0.560 202 V N 0.760 120.537 119.914 -0.228 0.000 2.332 202 V HA -0.298 3.966 4.120 0.240 0.000 0.248 202 V C 2.103 177.999 176.094 -0.329 0.000 1.055 202 V CA 2.450 64.600 62.300 -0.250 0.000 1.038 202 V CB -0.181 31.489 31.823 -0.255 0.000 0.651 202 V HN 0.475 nan 8.190 nan 0.000 0.450 203 A N -0.354 122.107 122.820 -0.598 0.000 1.873 203 A HA -0.249 4.215 4.320 0.240 0.000 0.215 203 A C 2.270 179.794 177.584 -0.101 0.000 1.186 203 A CA 1.869 53.670 52.037 -0.394 0.000 0.616 203 A CB -0.766 17.965 19.000 -0.448 0.000 0.823 203 A HN 0.761 nan 8.150 nan 0.000 0.442 204 E N 0.124 120.262 120.200 -0.104 0.000 2.085 204 E HA -0.211 4.283 4.350 0.240 0.000 0.194 204 E C 1.894 178.488 176.600 -0.009 0.000 0.994 204 E CA 1.502 57.878 56.400 -0.040 0.000 0.801 204 E CB -0.275 29.396 29.700 -0.048 0.000 0.743 204 E HN 0.625 nan 8.360 nan 0.000 0.453 205 L N 0.697 121.916 121.223 -0.006 0.000 2.156 205 L HA -0.115 4.369 4.340 0.240 0.000 0.208 205 L C 2.741 179.695 176.870 0.140 0.000 1.095 205 L CA 0.442 55.315 54.840 0.056 0.000 0.770 205 L CB -0.347 41.745 42.059 0.054 0.000 0.914 205 L HN 0.276 nan 8.230 nan 0.000 0.439 206 L N -0.075 121.216 121.223 0.113 0.000 2.046 206 L HA -0.200 4.285 4.340 0.240 0.000 0.208 206 L C 2.097 179.076 176.870 0.181 0.000 1.077 206 L CA 1.532 56.475 54.840 0.171 0.000 0.747 206 L CB -0.076 42.091 42.059 0.181 0.000 0.896 206 L HN 0.312 nan 8.230 nan 0.000 0.432 207 L N -1.101 120.193 121.223 0.119 0.000 2.612 207 L HA 0.012 4.496 4.340 0.240 0.000 0.230 207 L C 1.705 178.594 176.870 0.032 0.000 1.140 207 L CA -0.147 54.749 54.840 0.093 0.000 0.896 207 L CB 0.018 42.136 42.059 0.098 0.000 1.065 207 L HN 0.093 nan 8.230 nan 0.000 0.447 208 S N -2.024 113.665 115.700 -0.018 0.000 2.593 208 S HA 0.133 4.747 4.470 0.240 0.000 0.217 208 S C 0.439 174.779 174.600 -0.432 0.000 0.966 208 S CA -0.067 58.023 58.200 -0.184 0.000 0.914 208 S CB -0.244 62.819 63.200 -0.228 0.000 0.776 208 S HN 0.361 nan 8.310 nan 0.000 0.523 209 H N 1.161 120.252 119.070 0.036 0.000 2.616 209 H HA 0.363 5.064 4.556 0.241 0.000 0.353 209 H C -2.679 172.672 175.328 0.040 0.000 1.170 209 H CA -2.263 53.807 56.048 0.037 0.000 1.212 209 H CB 0.246 30.032 29.762 0.040 0.000 1.653 209 H HN -0.041 nan 8.280 nan 0.000 0.537 210 P HA -0.055 nan 4.420 nan 0.000 0.263 210 P C -0.134 177.225 177.300 0.098 0.000 1.175 210 P CA 0.534 63.693 63.100 0.099 0.000 0.761 210 P CB 0.443 32.199 31.700 0.094 0.000 0.794 211 T N -0.415 114.185 114.554 0.077 0.000 2.831 211 T HA 0.645 5.139 4.350 0.240 0.000 0.287 211 T C -0.704 174.033 174.700 0.062 0.000 1.070 211 T CA -0.934 61.209 62.100 0.072 0.000 1.010 211 T CB 1.619 70.531 68.868 0.073 0.000 1.264 211 T HN 0.537 nan 8.240 nan 0.000 0.532 212 Q N -0.269 119.566 119.800 0.059 0.000 2.416 212 Q HA 0.663 5.147 4.340 0.240 0.000 0.279 212 Q C -0.587 175.446 176.000 0.055 0.000 1.101 212 Q CA -1.035 54.801 55.803 0.055 0.000 0.830 212 Q CB 1.635 30.406 28.738 0.056 0.000 1.402 212 Q HN 0.839 nan 8.270 nan 0.000 0.445 213 T N -1.562 113.024 114.554 0.053 0.000 2.874 213 T HA 0.188 4.682 4.350 0.240 0.000 0.281 213 T C 1.185 175.920 174.700 0.058 0.000 0.994 213 T CA -0.113 62.020 62.100 0.054 0.000 1.015 213 T CB 1.190 70.086 68.868 0.048 0.000 1.028 213 T HN 0.778 nan 8.240 nan 0.000 0.523 214 S N -0.051 115.685 115.700 0.059 0.000 2.419 214 S HA -0.153 4.461 4.470 0.240 0.000 0.233 214 S C 1.702 176.344 174.600 0.069 0.000 1.016 214 S CA 1.101 59.342 58.200 0.069 0.000 0.974 214 S CB -0.654 62.582 63.200 0.061 0.000 0.786 214 S HN 0.837 nan 8.310 nan 0.000 0.492 215 E N 1.184 121.416 120.200 0.053 0.000 2.072 215 E HA -0.094 4.400 4.350 0.240 0.000 0.190 215 E C 2.444 179.074 176.600 0.049 0.000 0.982 215 E CA 0.989 57.416 56.400 0.045 0.000 0.803 215 E CB -0.144 29.576 29.700 0.033 0.000 0.755 215 E HN 0.654 nan 8.360 nan 0.000 0.453 216 Q N -0.163 119.667 119.800 0.049 0.000 2.045 216 Q HA -0.247 4.237 4.340 0.240 0.000 0.206 216 Q C 2.461 178.501 176.000 0.066 0.000 0.991 216 Q CA 1.631 57.464 55.803 0.050 0.000 0.851 216 Q CB -0.428 28.338 28.738 0.048 0.000 0.911 216 Q HN 0.397 nan 8.270 nan 0.000 0.418 217 C N 0.112 119.462 119.300 0.083 0.000 2.413 217 C HA -0.135 4.469 4.460 0.240 0.000 0.276 217 C C 2.750 177.841 174.990 0.169 0.000 1.236 217 C CA 1.385 60.474 59.018 0.118 0.000 1.735 217 C CB -1.351 26.465 27.740 0.127 0.000 2.031 217 C HN 0.733 nan 8.230 nan 0.000 0.474 218 G N -1.237 107.651 108.800 0.146 0.000 2.418 218 G HA2 -0.213 3.891 3.960 0.240 0.000 0.217 218 G HA3 -0.213 3.891 3.960 0.240 0.000 0.217 218 G C 1.598 176.566 174.900 0.113 0.000 1.158 218 G CA 0.878 46.065 45.100 0.145 0.000 0.771 218 G HN 0.746 nan 8.290 nan 0.000 0.545 219 Q N 0.051 119.894 119.800 0.071 0.000 2.050 219 Q HA -0.079 4.405 4.340 0.240 0.000 0.202 219 Q C 2.509 178.531 176.000 0.037 0.000 0.980 219 Q CA 1.254 57.080 55.803 0.038 0.000 0.840 219 Q CB -0.079 28.673 28.738 0.023 0.000 0.898 219 Q HN 0.345 nan 8.270 nan 0.000 0.424 220 N N -0.182 118.546 118.700 0.047 0.000 2.309 220 N HA -0.125 4.760 4.740 0.240 0.000 0.182 220 N C 1.387 176.907 175.510 0.016 0.000 1.018 220 N CA 0.666 53.715 53.050 -0.001 0.000 0.876 220 N CB -0.193 38.291 38.487 -0.005 0.000 0.972 220 N HN 0.159 nan 8.380 nan 0.000 0.434 221 F N 1.825 121.736 119.950 -0.065 0.000 2.126 221 F HA -0.105 4.567 4.527 0.241 0.000 0.299 221 F C 2.131 177.876 175.800 -0.092 0.000 1.096 221 F CA 0.757 58.723 58.000 -0.056 0.000 1.255 221 F CB -0.485 38.533 39.000 0.030 0.000 0.997 221 F HN -0.224 nan 8.300 nan 0.000 0.479 222 V N 0.425 120.437 119.914 0.163 0.000 2.591 222 V HA -0.204 4.060 4.120 0.240 0.000 0.249 222 V C 2.390 178.470 176.094 -0.024 0.000 1.053 222 V CA 1.403 63.733 62.300 0.050 0.000 1.068 222 V CB -0.521 31.292 31.823 -0.017 0.000 0.689 222 V HN 0.195 nan 8.190 nan 0.000 0.462 223 K N 0.806 121.159 120.400 -0.077 0.000 2.063 223 K HA -0.145 4.319 4.320 0.240 0.000 0.208 223 K C 2.304 178.714 176.600 -0.318 0.000 1.048 223 K CA 1.617 57.806 56.287 -0.163 0.000 0.928 223 K CB -0.518 31.878 32.500 -0.173 0.000 0.713 223 K HN 0.466 nan 8.250 nan 0.000 0.442 224 A N 1.670 124.195 122.820 -0.492 0.000 1.933 224 A HA -0.124 4.341 4.320 0.240 0.000 0.218 224 A C 2.196 179.469 177.584 -0.518 0.000 1.175 224 A CA 1.140 52.621 52.037 -0.927 0.000 0.628 224 A CB -0.551 17.676 19.000 -1.289 0.000 0.814 224 A HN 0.177 nan 8.150 nan 0.000 0.444 225 I N -0.549 119.925 120.570 -0.160 0.000 2.226 225 I HA -0.252 4.063 4.170 0.240 0.000 0.245 225 I C 2.440 178.535 176.117 -0.035 0.000 1.100 225 I CA 1.598 62.916 61.300 0.030 0.000 1.374 225 I CB -0.413 37.691 38.000 0.172 0.000 1.057 225 I HN 0.423 nan 8.210 nan 0.000 0.413 226 E N 0.810 120.968 120.200 -0.070 0.000 2.204 226 E HA -0.163 4.331 4.350 0.240 0.000 0.194 226 E C 2.296 178.855 176.600 -0.068 0.000 0.989 226 E CA 1.030 57.397 56.400 -0.054 0.000 0.824 226 E CB -0.110 29.556 29.700 -0.057 0.000 0.756 226 E HN 0.499 nan 8.360 nan 0.000 0.477 227 A N 1.582 124.324 122.820 -0.129 0.000 1.972 227 A HA -0.215 4.249 4.320 0.240 0.000 0.219 227 A C 1.113 178.686 177.584 -0.020 0.000 1.169 227 A CA 0.904 52.904 52.037 -0.061 0.000 0.635 227 A CB -0.494 18.479 19.000 -0.045 0.000 0.810 227 A HN 0.472 nan 8.150 nan 0.000 0.446 228 N N -0.684 117.960 118.700 -0.094 0.000 2.714 228 N HA -0.144 4.740 4.740 0.240 0.000 0.253 228 N C -1.113 174.407 175.510 0.017 0.000 1.024 228 N CA 0.466 53.495 53.050 -0.034 0.000 0.726 228 N CB -0.689 37.825 38.487 0.046 0.000 0.908 228 N HN 0.571 nan 8.380 nan 0.000 0.542 229 K N 1.614 122.012 120.400 -0.003 0.000 2.292 229 K HA 0.125 4.589 4.320 0.240 0.000 0.270 229 K C -0.096 176.548 176.600 0.074 0.000 1.062 229 K CA -0.688 55.622 56.287 0.039 0.000 0.916 229 K CB 0.899 33.411 32.500 0.020 0.000 1.166 229 K HN 0.246 nan 8.250 nan 0.000 0.458 230 N N 1.299 120.056 118.700 0.096 0.000 2.454 230 N HA -0.016 4.868 4.740 0.240 0.000 0.260 230 N C 1.016 176.547 175.510 0.035 0.000 1.218 230 N CA 1.754 54.873 53.050 0.113 0.000 0.904 230 N CB 0.414 38.934 38.487 0.056 0.000 1.065 230 N HN 0.780 nan 8.380 nan 0.000 0.462 231 G N 1.387 110.210 108.800 0.039 0.000 2.179 231 G HA2 -0.212 3.892 3.960 0.240 0.000 0.260 231 G HA3 -0.212 3.892 3.960 0.240 0.000 0.260 231 G C 0.302 175.129 174.900 -0.121 0.000 0.977 231 G CA 0.329 45.399 45.100 -0.049 0.000 0.641 231 G HN 1.006 nan 8.290 nan 0.000 0.533 232 A N -0.161 122.557 122.820 -0.169 0.000 2.483 232 A HA 0.610 5.075 4.320 0.240 0.000 0.238 232 A C 0.505 177.865 177.584 -0.372 0.000 1.070 232 A CA 0.535 52.278 52.037 -0.491 0.000 0.770 232 A CB 0.199 18.571 19.000 -1.045 0.000 1.008 232 A HN 0.893 nan 8.150 nan 0.000 0.497 233 I N 1.699 122.020 120.570 -0.414 0.000 2.503 233 I HA 0.152 4.466 4.170 0.240 0.000 0.277 233 I C -1.059 174.996 176.117 -0.104 0.000 1.078 233 I CA 0.017 61.213 61.300 -0.173 0.000 1.184 233 I CB 0.482 38.402 38.000 -0.132 0.000 1.353 233 I HN 0.689 nan 8.210 nan 0.000 0.490 234 W N 5.572 126.931 121.300 0.098 0.000 2.322 234 W HA 0.342 5.148 4.660 0.243 0.000 0.307 234 W C 0.570 177.169 176.519 0.132 0.000 1.220 234 W CA -0.611 56.776 57.345 0.069 0.000 1.210 234 W CB 0.850 30.310 29.460 0.000 0.000 1.223 234 W HN 0.281 nan 8.180 nan 0.000 0.511 235 K N 3.536 124.178 120.400 0.404 0.000 2.234 235 K HA 0.415 4.879 4.320 0.240 0.000 0.277 235 K C -1.180 175.554 176.600 0.223 0.000 1.038 235 K CA -0.669 55.815 56.287 0.328 0.000 0.888 235 K CB 0.478 33.180 32.500 0.337 0.000 1.091 235 K HN 0.394 nan 8.250 nan 0.000 0.467 236 L N 4.553 125.861 121.223 0.141 0.000 2.387 236 L HA 0.328 4.812 4.340 0.240 0.000 0.259 236 L C -1.112 175.804 176.870 0.077 0.000 1.050 236 L CA -0.239 54.654 54.840 0.087 0.000 0.922 236 L CB 1.073 43.156 42.059 0.040 0.000 1.280 236 L HN 0.617 nan 8.230 nan 0.000 0.449 237 D N 2.265 122.717 120.400 0.086 0.000 2.896 237 D HA 0.514 5.298 4.640 0.240 0.000 0.241 237 D C 0.257 176.600 176.300 0.071 0.000 1.188 237 D CA -0.441 53.606 54.000 0.078 0.000 0.879 237 D CB 1.533 42.389 40.800 0.093 0.000 1.553 237 D HN 0.299 nan 8.370 nan 0.000 0.515 238 L N 3.364 124.626 121.223 0.064 0.000 3.742 238 L HA -0.261 4.223 4.340 0.240 0.000 0.431 238 L C 1.194 178.096 176.870 0.054 0.000 1.220 238 L CA 0.612 55.487 54.840 0.059 0.000 0.863 238 L CB -1.784 40.312 42.059 0.061 0.000 1.751 238 L HN 0.884 nan 8.230 nan 0.000 0.922 239 G N -1.589 107.243 108.800 0.053 0.000 2.176 239 G HA2 -0.277 3.827 3.960 0.240 0.000 0.253 239 G HA3 -0.277 3.827 3.960 0.240 0.000 0.253 239 G C 0.259 175.184 174.900 0.043 0.000 0.979 239 G CA 0.709 45.837 45.100 0.046 0.000 0.641 239 G HN 0.861 nan 8.290 nan 0.000 0.530 240 T N -2.107 112.478 114.554 0.052 0.000 2.949 240 T HA 0.791 5.285 4.350 0.240 0.000 0.287 240 T C -0.546 174.190 174.700 0.062 0.000 1.034 240 T CA -0.612 61.520 62.100 0.053 0.000 1.018 240 T CB 2.603 71.508 68.868 0.062 0.000 1.135 240 T HN 1.196 nan 8.240 nan 0.000 0.532 241 L N 0.772 122.032 121.223 0.063 0.000 2.376 241 L HA 0.714 5.198 4.340 0.240 0.000 0.275 241 L C -0.682 176.298 176.870 0.182 0.000 0.987 241 L CA -0.402 54.485 54.840 0.078 0.000 0.828 241 L CB 1.292 43.322 42.059 -0.047 0.000 1.249 241 L HN 1.003 nan 8.230 nan 0.000 0.409 242 E N 3.967 124.342 120.200 0.291 0.000 2.308 242 E HA 0.737 5.231 4.350 0.240 0.000 0.275 242 E C -1.624 175.161 176.600 0.309 0.000 0.890 242 E CA -0.916 55.648 56.400 0.274 0.000 0.754 242 E CB 2.002 31.800 29.700 0.164 0.000 1.207 242 E HN 0.825 nan 8.360 nan 0.000 0.426 243 A N 5.059 127.964 122.820 0.140 0.000 2.309 243 A HA 0.493 4.957 4.320 0.240 0.000 0.290 243 A C 0.157 177.673 177.584 -0.113 0.000 1.206 243 A CA -0.601 51.327 52.037 -0.182 0.000 0.850 243 A CB -0.185 18.517 19.000 -0.496 0.000 1.118 243 A HN 0.596 nan 8.150 nan 0.000 0.523 244 I N -0.407 120.091 120.570 -0.119 0.000 2.677 244 I HA 0.591 4.905 4.170 0.240 0.000 0.305 244 I C 0.086 176.129 176.117 -0.123 0.000 0.988 244 I CA -0.668 60.560 61.300 -0.121 0.000 1.260 244 I CB 1.334 39.221 38.000 -0.188 0.000 1.410 244 I HN 0.670 nan 8.210 nan 0.000 0.523 245 E N 5.221 125.363 120.200 -0.098 0.000 2.200 245 E HA 0.115 4.609 4.350 0.240 0.000 0.283 245 E C -1.321 175.270 176.600 -0.016 0.000 1.015 245 E CA -0.805 55.558 56.400 -0.062 0.000 0.819 245 E CB 0.903 30.556 29.700 -0.078 0.000 1.081 245 E HN 0.647 nan 8.360 nan 0.000 0.397 246 W N 4.427 125.611 121.300 -0.193 0.000 2.238 246 W HA 0.082 4.881 4.660 0.231 0.000 0.321 246 W C -0.563 175.857 176.519 -0.165 0.000 1.293 246 W CA -0.423 56.816 57.345 -0.177 0.000 1.204 246 W CB 1.219 30.597 29.460 -0.137 0.000 1.167 246 W HN 0.442 nan 8.180 nan 0.000 0.553 247 T N 6.873 121.055 114.554 -0.619 0.000 2.834 247 T HA 0.012 4.506 4.350 0.240 0.000 0.298 247 T C 0.431 174.845 174.700 -0.475 0.000 0.966 247 T CA -0.044 61.715 62.100 -0.568 0.000 1.141 247 T CB 0.494 68.899 68.868 -0.771 0.000 0.905 247 T HN 0.072 nan 8.240 nan 0.000 0.535 248 K N 3.465 123.687 120.400 -0.297 0.000 2.220 248 K HA 0.062 4.527 4.320 0.240 0.000 0.283 248 K C 0.726 177.211 176.600 -0.192 0.000 1.098 248 K CA -0.187 56.007 56.287 -0.155 0.000 0.928 248 K CB 0.231 32.672 32.500 -0.098 0.000 1.214 248 K HN 0.665 nan 8.250 nan 0.000 0.442 249 H N 0.453 119.534 119.070 0.018 0.000 2.497 249 H HA -0.012 4.685 4.556 0.236 0.000 0.282 249 H C 0.021 175.450 175.328 0.169 0.000 1.003 249 H CA 0.580 56.661 56.048 0.054 0.000 1.307 249 H CB 0.467 30.255 29.762 0.043 0.000 1.437 249 H HN 0.563 nan 8.280 nan 0.000 0.544 250 W N 0.906 122.249 121.300 0.072 0.000 3.248 250 W HA 0.335 5.019 4.660 0.039 0.000 0.311 250 W C -2.134 174.358 176.519 -0.046 0.000 1.258 250 W CA -0.739 56.614 57.345 0.013 0.000 1.191 250 W CB 1.518 30.994 29.460 0.027 0.000 1.389 250 W HN -0.250 nan 8.180 nan 0.000 0.561 251 D N 1.273 120.926 120.400 -1.245 0.000 2.964 251 D HA 0.231 5.016 4.640 0.240 0.000 0.234 251 D C 0.528 175.619 176.300 -2.016 0.000 1.223 251 D CA 0.066 53.312 54.000 -1.256 0.000 0.889 251 D CB 2.316 42.646 40.800 -0.784 0.000 1.609 251 D HN 0.311 nan 8.370 nan 0.000 0.523 252 S N 2.547 117.341 115.700 -1.509 0.000 2.496 252 S HA -0.044 4.570 4.470 0.240 0.000 0.224 252 S C 0.806 175.102 174.600 -0.507 0.000 0.996 252 S CA 0.758 58.312 58.200 -1.078 0.000 0.927 252 S CB -0.321 62.666 63.200 -0.355 0.000 0.774 252 S HN 0.678 nan 8.310 nan 0.000 0.524 253 H N 0.151 119.020 119.070 -0.334 0.000 3.642 253 H HA -0.138 4.546 4.556 0.215 0.000 0.185 253 H C 0.324 175.583 175.328 -0.115 0.000 0.992 253 H CA 1.410 57.344 56.048 -0.189 0.000 1.216 253 H CB -2.464 27.213 29.762 -0.141 0.000 1.055 253 H HN 0.759 nan 8.280 nan 0.000 0.351 254 I N 0.000 120.552 120.570 -0.030 0.000 2.984 254 I HA 0.000 4.314 4.170 0.240 0.000 0.288 254 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 254 I CB 0.000 38.012 38.000 0.019 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494