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 2qq1_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKKAVIGVVT ISDRASKGIY EDISGKAIID YLKDVIITPF EVEYRVIPDE DATA SEQUENCE RDLIEKTLIE LADEKGCSLI LTTGGTGPAP RDVTPEATEA VCEKMLPGFG DATA SEQUENCE ELMRQVSLKQ VPTAILSRQT AGIRGSCLIV NLPGKPQSIK VCLDAVMPAI DATA SEQUENCE PYCIDLIGGA YIDTDPNKVK AFRPKK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.621 176.600 0.034 0.000 1.382 3 E CA 0.000 56.413 56.400 0.021 0.000 0.976 3 E CB 0.000 29.708 29.700 0.013 0.000 0.812 4 K N 2.384 122.809 120.400 0.041 0.000 2.511 4 K HA 0.078 4.399 4.320 0.000 0.000 0.280 4 K C -0.175 176.463 176.600 0.062 0.000 1.008 4 K CA 0.480 56.795 56.287 0.047 0.000 1.050 4 K CB 0.476 33.005 32.500 0.048 0.000 0.889 4 K HN 0.074 nan 8.250 nan 0.000 0.484 5 K N 1.570 122.004 120.400 0.057 0.000 2.270 5 K HA 0.216 4.536 4.320 0.000 0.000 0.276 5 K C -0.200 176.450 176.600 0.084 0.000 1.023 5 K CA -0.496 55.833 56.287 0.069 0.000 0.955 5 K CB 1.170 33.702 32.500 0.055 0.000 0.975 5 K HN 0.611 nan 8.250 nan 0.000 0.471 6 A N 2.930 125.819 122.820 0.114 0.000 2.302 6 A HA 0.357 4.677 4.320 0.000 0.000 0.295 6 A C -0.417 177.262 177.584 0.158 0.000 1.235 6 A CA -0.576 51.539 52.037 0.129 0.000 0.876 6 A CB 0.202 19.293 19.000 0.152 0.000 1.133 6 A HN 0.422 nan 8.150 nan 0.000 0.533 7 V N 4.615 124.601 119.914 0.120 0.000 2.540 7 V HA 0.441 4.562 4.120 0.000 0.000 0.302 7 V C -0.241 175.925 176.094 0.120 0.000 1.035 7 V CA -0.278 62.099 62.300 0.128 0.000 0.873 7 V CB 1.557 33.429 31.823 0.082 0.000 0.992 7 V HN 0.761 nan 8.190 nan 0.000 0.428 8 I N 3.424 124.095 120.570 0.167 0.000 2.406 8 I HA 0.592 4.762 4.170 0.000 0.000 0.290 8 I C 0.747 176.937 176.117 0.122 0.000 0.999 8 I CA -0.383 60.992 61.300 0.126 0.000 1.124 8 I CB 1.975 40.054 38.000 0.132 0.000 1.289 8 I HN 0.736 nan 8.210 nan 0.000 0.441 9 G N 5.202 114.051 108.800 0.082 0.000 2.377 9 G HA2 0.567 4.527 3.960 0.000 0.000 0.299 9 G HA3 0.567 4.527 3.960 0.000 0.000 0.299 9 G C -0.871 174.085 174.900 0.093 0.000 1.150 9 G CA -0.262 44.886 45.100 0.081 0.000 0.847 9 G HN 0.352 nan 8.290 nan 0.000 0.501 10 V N 2.311 122.303 119.914 0.130 0.000 2.482 10 V HA 0.365 4.485 4.120 0.000 0.000 0.295 10 V C -0.541 175.645 176.094 0.155 0.000 1.026 10 V CA -0.588 61.809 62.300 0.162 0.000 0.856 10 V CB 1.763 33.723 31.823 0.227 0.000 1.001 10 V HN 0.561 nan 8.190 nan 0.000 0.424 11 V N 3.724 123.686 119.914 0.079 0.000 2.407 11 V HA 0.435 4.555 4.120 0.000 0.000 0.291 11 V C 0.210 176.314 176.094 0.017 0.000 1.018 11 V CA -0.354 61.949 62.300 0.006 0.000 0.842 11 V CB 2.106 33.918 31.823 -0.018 0.000 0.996 11 V HN 0.855 nan 8.190 nan 0.000 0.426 12 T N 6.746 121.295 114.554 -0.009 0.000 2.733 12 T HA 0.577 4.927 4.350 0.000 0.000 0.294 12 T C -0.068 174.620 174.700 -0.021 0.000 0.956 12 T CA 0.043 62.156 62.100 0.022 0.000 0.987 12 T CB 0.323 69.238 68.868 0.078 0.000 0.920 12 T HN 0.394 nan 8.240 nan 0.000 0.470 13 I N 3.290 123.856 120.570 -0.006 0.000 2.312 13 I HA 0.524 4.694 4.170 0.000 0.000 0.290 13 I C 0.285 176.400 176.117 -0.004 0.000 1.008 13 I CA -0.266 61.026 61.300 -0.014 0.000 1.226 13 I CB 1.186 39.179 38.000 -0.011 0.000 1.371 13 I HN 0.537 nan 8.210 nan 0.000 0.468 14 S N 4.265 119.961 115.700 -0.008 0.000 2.586 14 S HA 0.166 4.636 4.470 0.000 0.000 0.296 14 S C 0.091 174.689 174.600 -0.003 0.000 1.120 14 S CA -0.718 57.483 58.200 0.000 0.000 0.927 14 S CB 1.168 64.374 63.200 0.010 0.000 1.114 14 S HN 0.625 nan 8.310 nan 0.000 0.453 15 D N 2.814 123.214 120.400 -0.001 0.000 2.117 15 D HA -0.089 4.551 4.640 0.000 0.000 0.197 15 D C 1.825 178.127 176.300 0.003 0.000 0.987 15 D CA 1.053 55.052 54.000 -0.001 0.000 0.829 15 D CB -0.010 40.790 40.800 -0.000 0.000 0.961 15 D HN 0.477 nan 8.370 nan 0.000 0.460 16 R N 1.232 121.737 120.500 0.008 0.000 2.127 16 R HA -0.102 4.238 4.340 0.000 0.000 0.228 16 R C 2.175 178.485 176.300 0.017 0.000 1.125 16 R CA 2.029 58.137 56.100 0.014 0.000 0.904 16 R CB -0.977 29.334 30.300 0.018 0.000 0.831 16 R HN 0.089 nan 8.270 nan 0.000 0.431 17 A N -0.137 122.695 122.820 0.019 0.000 2.076 17 A HA -0.174 4.147 4.320 0.000 0.000 0.220 17 A C 2.099 179.689 177.584 0.010 0.000 1.160 17 A CA 1.972 54.023 52.037 0.024 0.000 0.653 17 A CB -0.946 18.073 19.000 0.032 0.000 0.801 17 A HN 0.631 nan 8.150 nan 0.000 0.455 18 S N -0.348 115.350 115.700 -0.002 0.000 2.419 18 S HA -0.141 4.329 4.470 0.000 0.000 0.235 18 S C 1.549 176.145 174.600 -0.008 0.000 1.019 18 S CA 1.596 59.787 58.200 -0.016 0.000 0.982 18 S CB -0.249 62.940 63.200 -0.019 0.000 0.789 18 S HN 0.623 nan 8.310 nan 0.000 0.490 19 K N 1.049 121.451 120.400 0.003 0.000 2.358 19 K HA 0.384 4.704 4.320 0.000 0.000 0.197 19 K C 0.384 176.995 176.600 0.017 0.000 1.025 19 K CA 0.310 56.601 56.287 0.008 0.000 1.104 19 K CB 0.696 33.201 32.500 0.008 0.000 0.855 19 K HN 0.528 nan 8.250 nan 0.000 0.531 20 G N 1.418 110.233 108.800 0.024 0.000 2.301 20 G HA2 0.156 4.117 3.960 0.000 0.000 0.290 20 G HA3 0.156 4.117 3.960 0.000 0.000 0.290 20 G C -1.911 173.021 174.900 0.053 0.000 1.669 20 G CA -0.932 44.192 45.100 0.039 0.000 0.945 20 G HN 0.092 nan 8.290 nan 0.000 0.710 21 I N 2.520 123.130 120.570 0.067 0.000 2.651 21 I HA 0.359 4.530 4.170 0.000 0.000 0.287 21 I C 0.937 177.110 176.117 0.092 0.000 1.244 21 I CA -1.076 60.274 61.300 0.083 0.000 1.061 21 I CB 1.346 39.387 38.000 0.069 0.000 1.286 21 I HN 0.784 nan 8.210 nan 0.000 0.434 22 Y N 6.524 126.842 120.300 0.030 0.000 2.081 22 Y HA -0.098 4.452 4.550 0.000 0.000 0.280 22 Y C 0.697 176.614 175.900 0.029 0.000 1.163 22 Y CA 1.814 59.930 58.100 0.026 0.000 1.135 22 Y CB 0.353 38.824 38.460 0.019 0.000 0.970 22 Y HN 0.632 nan 8.280 nan 0.000 0.498 23 E N 0.738 120.883 120.200 -0.091 0.000 2.281 23 E HA 0.071 4.421 4.350 0.000 0.000 0.266 23 E C -1.716 174.876 176.600 -0.013 0.000 0.893 23 E CA -0.669 55.640 56.400 -0.152 0.000 0.798 23 E CB 0.790 30.419 29.700 -0.119 0.000 1.245 23 E HN 0.122 nan 8.360 nan 0.000 0.410 24 D N 6.008 126.404 120.400 -0.007 0.000 2.455 24 D HA 0.087 4.727 4.640 0.000 0.000 0.234 24 D C 1.146 177.458 176.300 0.021 0.000 1.224 24 D CA 0.010 54.039 54.000 0.048 0.000 0.999 24 D CB 0.119 40.998 40.800 0.130 0.000 1.072 24 D HN 0.591 nan 8.370 nan 0.000 0.514 25 I N 1.341 121.929 120.570 0.029 0.000 2.163 25 I HA -0.296 3.874 4.170 0.000 0.000 0.243 25 I C 2.237 178.369 176.117 0.025 0.000 1.085 25 I CA 0.631 61.946 61.300 0.024 0.000 1.347 25 I CB -0.157 37.864 38.000 0.034 0.000 1.044 25 I HN 0.246 nan 8.210 nan 0.000 0.408 26 S N 0.845 116.568 115.700 0.037 0.000 2.356 26 S HA -0.119 4.351 4.470 0.000 0.000 0.223 26 S C 2.145 176.773 174.600 0.046 0.000 1.032 26 S CA 1.450 59.673 58.200 0.038 0.000 1.005 26 S CB -0.796 62.430 63.200 0.043 0.000 0.867 26 S HN 0.637 nan 8.310 nan 0.000 0.449 27 G N 1.376 110.218 108.800 0.071 0.000 2.422 27 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 27 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 27 G C 1.333 176.218 174.900 -0.024 0.000 1.146 27 G CA 0.951 46.099 45.100 0.079 0.000 0.769 27 G HN 0.452 nan 8.290 nan 0.000 0.547 28 K N 0.432 120.803 120.400 -0.049 0.000 2.057 28 K HA 0.075 4.396 4.320 0.000 0.000 0.206 28 K C 2.846 179.443 176.600 -0.006 0.000 1.050 28 K CA 1.068 57.316 56.287 -0.065 0.000 0.935 28 K CB -0.269 32.194 32.500 -0.061 0.000 0.715 28 K HN 0.205 nan 8.250 nan 0.000 0.439 29 A N 1.466 124.296 122.820 0.018 0.000 1.883 29 A HA -0.179 4.142 4.320 0.000 0.000 0.217 29 A C 2.068 179.701 177.584 0.080 0.000 1.186 29 A CA 1.644 53.708 52.037 0.046 0.000 0.624 29 A CB -0.635 18.386 19.000 0.034 0.000 0.822 29 A HN 0.330 nan 8.150 nan 0.000 0.444 30 I N -0.421 120.186 120.570 0.062 0.000 2.142 30 I HA -0.259 3.911 4.170 0.000 0.000 0.240 30 I C 2.318 178.514 176.117 0.133 0.000 1.078 30 I CA 1.473 62.825 61.300 0.087 0.000 1.343 30 I CB -0.376 37.661 38.000 0.061 0.000 1.046 30 I HN 0.294 nan 8.210 nan 0.000 0.405 31 I N 0.507 121.125 120.570 0.080 0.000 2.286 31 I HA -0.278 3.892 4.170 0.000 0.000 0.248 31 I C 2.065 178.246 176.117 0.106 0.000 1.115 31 I CA 1.187 62.540 61.300 0.088 0.000 1.392 31 I CB -0.505 37.492 38.000 -0.006 0.000 1.065 31 I HN 0.251 nan 8.210 nan 0.000 0.418 32 D N 0.277 120.726 120.400 0.081 0.000 2.097 32 D HA -0.239 4.401 4.640 0.000 0.000 0.195 32 D C 1.927 178.289 176.300 0.102 0.000 0.989 32 D CA 1.439 55.483 54.000 0.074 0.000 0.827 32 D CB -0.352 40.484 40.800 0.060 0.000 0.966 32 D HN 0.335 nan 8.370 nan 0.000 0.456 33 Y N 1.563 121.879 120.300 0.027 0.000 2.097 33 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 33 Y C 2.357 178.273 175.900 0.026 0.000 1.152 33 Y CA 1.461 59.574 58.100 0.021 0.000 1.136 33 Y CB -0.490 37.977 38.460 0.012 0.000 0.975 33 Y HN -0.094 nan 8.280 nan 0.000 0.498 34 L N -0.019 121.305 121.223 0.168 0.000 2.043 34 L HA -0.294 4.046 4.340 0.000 0.000 0.212 34 L C 2.454 179.379 176.870 0.091 0.000 1.075 34 L CA 1.544 56.415 54.840 0.051 0.000 0.752 34 L CB -0.639 41.487 42.059 0.112 0.000 0.891 34 L HN 0.155 nan 8.230 nan 0.000 0.432 35 K N -0.250 120.278 120.400 0.214 0.000 2.097 35 K HA -0.192 4.128 4.320 0.000 0.000 0.206 35 K C 1.674 178.321 176.600 0.078 0.000 1.049 35 K CA 1.510 57.934 56.287 0.228 0.000 0.933 35 K CB -0.472 32.100 32.500 0.120 0.000 0.717 35 K HN 0.319 nan 8.250 nan 0.000 0.442 36 D N 0.532 120.912 120.400 -0.032 0.000 2.091 36 D HA -0.129 4.511 4.640 0.000 0.000 0.199 36 D C 1.813 178.027 176.300 -0.143 0.000 0.980 36 D CA 1.482 55.426 54.000 -0.094 0.000 0.831 36 D CB 0.251 40.968 40.800 -0.139 0.000 0.987 36 D HN 0.007 nan 8.370 nan 0.000 0.460 37 V N -0.704 119.042 119.914 -0.281 0.000 2.649 37 V HA 0.186 4.306 4.120 0.000 0.000 0.248 37 V C 1.237 177.240 176.094 -0.152 0.000 1.054 37 V CA 0.248 62.388 62.300 -0.267 0.000 1.073 37 V CB -0.606 30.935 31.823 -0.470 0.000 0.699 37 V HN 0.072 nan 8.190 nan 0.000 0.463 38 I N 1.777 122.264 120.570 -0.137 0.000 2.529 38 I HA 0.222 4.392 4.170 0.000 0.000 0.284 38 I C 1.157 177.297 176.117 0.037 0.000 1.082 38 I CA 0.143 61.377 61.300 -0.110 0.000 1.406 38 I CB 1.316 39.105 38.000 -0.352 0.000 1.405 38 I HN 0.336 nan 8.210 nan 0.000 0.548 39 I N 1.148 121.743 120.570 0.041 0.000 4.154 39 I HA 0.182 4.352 4.170 0.000 0.000 0.334 39 I C 0.518 176.708 176.117 0.122 0.000 1.371 39 I CA -0.216 61.132 61.300 0.080 0.000 1.110 39 I CB 0.238 38.269 38.000 0.051 0.000 1.085 39 I HN 0.515 nan 8.210 nan 0.000 0.398 40 T N 0.595 115.238 114.554 0.148 0.000 2.929 40 T HA 0.535 4.885 4.350 0.000 0.000 0.284 40 T C -2.480 172.383 174.700 0.271 0.000 1.014 40 T CA -1.827 60.388 62.100 0.191 0.000 1.051 40 T CB 1.246 70.239 68.868 0.208 0.000 1.028 40 T HN -0.002 nan 8.240 nan 0.000 0.485 41 P HA 0.320 nan 4.420 nan 0.000 0.268 41 P C -0.904 176.580 177.300 0.307 0.000 1.205 41 P CA -0.158 63.056 63.100 0.189 0.000 0.771 41 P CB 0.004 31.764 31.700 0.099 0.000 0.858 42 F N -0.993 118.974 119.950 0.027 0.000 2.744 42 F HA 0.593 5.121 4.527 0.000 0.000 0.311 42 F C -1.400 174.413 175.800 0.021 0.000 1.144 42 F CA -1.058 56.958 58.000 0.026 0.000 0.938 42 F CB 1.229 40.243 39.000 0.024 0.000 1.292 42 F HN 0.049 nan 8.300 nan 0.000 0.444 43 E N 1.558 121.796 120.200 0.064 0.000 2.244 43 E HA 0.665 5.015 4.350 0.000 0.000 0.266 43 E C -1.266 175.397 176.600 0.105 0.000 0.914 43 E CA -0.971 55.401 56.400 -0.047 0.000 0.794 43 E CB 2.877 32.573 29.700 -0.006 0.000 1.210 43 E HN 0.565 nan 8.360 nan 0.000 0.414 44 V N 1.824 121.766 119.914 0.046 0.000 2.513 44 V HA 0.281 4.401 4.120 0.000 0.000 0.299 44 V C -0.174 175.982 176.094 0.104 0.000 1.035 44 V CA -0.712 61.662 62.300 0.124 0.000 0.889 44 V CB 1.792 33.684 31.823 0.115 0.000 0.988 44 V HN 0.446 nan 8.190 nan 0.000 0.440 45 E N 3.476 123.751 120.200 0.125 0.000 2.141 45 E HA 0.282 4.633 4.350 0.000 0.000 0.259 45 E C -1.501 175.196 176.600 0.162 0.000 0.883 45 E CA -0.479 55.989 56.400 0.112 0.000 0.744 45 E CB 1.867 31.611 29.700 0.074 0.000 1.150 45 E HN 0.611 nan 8.360 nan 0.000 0.420 46 Y N 3.763 124.075 120.300 0.021 0.000 2.342 46 Y HA 0.424 4.975 4.550 0.000 0.000 0.334 46 Y C -0.569 175.337 175.900 0.010 0.000 1.067 46 Y CA -0.567 57.543 58.100 0.017 0.000 1.128 46 Y CB 0.774 39.242 38.460 0.014 0.000 1.200 46 Y HN 0.228 nan 8.280 nan 0.000 0.464 47 R N 4.710 124.918 120.500 -0.486 0.000 2.651 47 R HA 0.603 4.943 4.340 0.000 0.000 0.278 47 R C -1.919 174.043 176.300 -0.562 0.000 1.010 47 R CA -1.076 54.750 56.100 -0.456 0.000 0.896 47 R CB 1.928 32.114 30.300 -0.190 0.000 1.211 47 R HN 0.521 nan 8.270 nan 0.000 0.456 48 V N 4.752 124.403 119.914 -0.437 0.000 2.407 48 V HA 0.552 4.673 4.120 0.000 0.000 0.291 48 V C 0.188 176.192 176.094 -0.149 0.000 1.018 48 V CA -0.675 61.457 62.300 -0.280 0.000 0.842 48 V CB 1.586 33.267 31.823 -0.236 0.000 0.996 48 V HN 0.681 nan 8.190 nan 0.000 0.426 49 I N 3.429 123.939 120.570 -0.100 0.000 3.042 49 I HA 0.809 4.979 4.170 0.000 0.000 0.310 49 I C -2.764 173.329 176.117 -0.040 0.000 1.117 49 I CA -2.632 58.629 61.300 -0.064 0.000 1.003 49 I CB 2.948 40.912 38.000 -0.059 0.000 1.228 49 I HN 0.337 nan 8.210 nan 0.000 0.443 50 P HA 0.128 nan 4.420 nan 0.000 0.277 50 P C -0.944 176.346 177.300 -0.016 0.000 1.271 50 P CA -0.170 62.919 63.100 -0.019 0.000 0.795 50 P CB 0.633 32.324 31.700 -0.015 0.000 1.101 51 D N 0.921 121.315 120.400 -0.011 0.000 2.671 51 D HA 0.137 4.778 4.640 0.000 0.000 0.228 51 D C -0.259 176.035 176.300 -0.009 0.000 1.102 51 D CA 0.773 54.767 54.000 -0.009 0.000 1.044 51 D CB -0.283 40.514 40.800 -0.006 0.000 1.113 51 D HN 0.269 nan 8.370 nan 0.000 0.480 52 E N 0.526 120.719 120.200 -0.012 0.000 2.182 52 E HA 0.152 4.502 4.350 0.000 0.000 0.258 52 E C 0.960 177.552 176.600 -0.012 0.000 0.879 52 E CA -0.557 55.836 56.400 -0.011 0.000 0.754 52 E CB 1.527 31.220 29.700 -0.012 0.000 1.162 52 E HN 0.041 nan 8.360 nan 0.000 0.419 53 R N 2.777 123.270 120.500 -0.011 0.000 2.112 53 R HA -0.245 4.095 4.340 0.000 0.000 0.242 53 R C 1.189 177.481 176.300 -0.012 0.000 1.137 53 R CA 2.391 58.484 56.100 -0.011 0.000 0.944 53 R CB 0.021 30.316 30.300 -0.010 0.000 0.857 53 R HN 0.555 nan 8.270 nan 0.000 0.435 54 D N -0.193 120.200 120.400 -0.012 0.000 2.144 54 D HA -0.124 4.516 4.640 0.000 0.000 0.199 54 D C 1.947 178.239 176.300 -0.014 0.000 0.984 54 D CA 1.103 55.096 54.000 -0.012 0.000 0.834 54 D CB 0.025 40.819 40.800 -0.010 0.000 0.955 54 D HN 0.306 nan 8.370 nan 0.000 0.465 55 L N -0.110 121.104 121.223 -0.015 0.000 2.109 55 L HA -0.050 4.290 4.340 0.000 0.000 0.207 55 L C 2.471 179.328 176.870 -0.021 0.000 1.086 55 L CA 0.532 55.361 54.840 -0.019 0.000 0.760 55 L CB -0.373 41.673 42.059 -0.020 0.000 0.910 55 L HN 0.126 nan 8.230 nan 0.000 0.437 56 I N 0.048 120.605 120.570 -0.020 0.000 2.179 56 I HA -0.262 3.909 4.170 0.000 0.000 0.242 56 I C 2.470 178.575 176.117 -0.021 0.000 1.088 56 I CA 1.346 62.633 61.300 -0.022 0.000 1.357 56 I CB -0.300 37.688 38.000 -0.019 0.000 1.051 56 I HN 0.263 nan 8.210 nan 0.000 0.409 57 E N 1.086 121.275 120.200 -0.018 0.000 2.058 57 E HA -0.259 4.091 4.350 0.000 0.000 0.194 57 E C 2.189 178.779 176.600 -0.017 0.000 0.997 57 E CA 1.374 57.764 56.400 -0.017 0.000 0.801 57 E CB -0.069 29.622 29.700 -0.015 0.000 0.746 57 E HN 0.429 nan 8.360 nan 0.000 0.450 58 K N 0.016 120.406 120.400 -0.017 0.000 2.097 58 K HA -0.106 4.215 4.320 0.000 0.000 0.206 58 K C 2.283 178.872 176.600 -0.017 0.000 1.049 58 K CA 1.565 57.842 56.287 -0.016 0.000 0.933 58 K CB -0.144 32.347 32.500 -0.015 0.000 0.717 58 K HN 0.068 nan 8.250 nan 0.000 0.442 59 T N 1.906 116.447 114.554 -0.021 0.000 2.737 59 T HA -0.066 4.284 4.350 0.000 0.000 0.265 59 T C 1.869 176.557 174.700 -0.020 0.000 1.038 59 T CA 0.975 63.061 62.100 -0.024 0.000 1.144 59 T CB -0.153 68.695 68.868 -0.033 0.000 0.866 59 T HN 0.098 nan 8.240 nan 0.000 0.434 60 L N 0.336 121.547 121.223 -0.020 0.000 2.046 60 L HA -0.030 4.310 4.340 0.000 0.000 0.208 60 L C 2.503 179.364 176.870 -0.015 0.000 1.077 60 L CA 1.191 56.020 54.840 -0.018 0.000 0.747 60 L CB -0.631 41.415 42.059 -0.022 0.000 0.896 60 L HN 0.257 nan 8.230 nan 0.000 0.432 61 I N -0.246 120.315 120.570 -0.015 0.000 2.179 61 I HA -0.306 3.864 4.170 0.000 0.000 0.242 61 I C 2.715 178.827 176.117 -0.010 0.000 1.088 61 I CA 1.448 62.740 61.300 -0.013 0.000 1.357 61 I CB -0.350 37.643 38.000 -0.013 0.000 1.051 61 I HN 0.390 nan 8.210 nan 0.000 0.409 62 E N 1.417 121.611 120.200 -0.010 0.000 2.058 62 E HA -0.233 4.117 4.350 0.000 0.000 0.194 62 E C 2.396 178.995 176.600 -0.003 0.000 0.997 62 E CA 1.374 57.770 56.400 -0.007 0.000 0.801 62 E CB -0.038 29.656 29.700 -0.009 0.000 0.746 62 E HN 0.457 nan 8.360 nan 0.000 0.450 63 L N 0.299 121.520 121.223 -0.003 0.000 2.017 63 L HA -0.174 4.166 4.340 0.000 0.000 0.208 63 L C 2.738 179.612 176.870 0.006 0.000 1.073 63 L CA 1.206 56.049 54.840 0.005 0.000 0.745 63 L CB -0.512 41.551 42.059 0.006 0.000 0.894 63 L HN 0.198 nan 8.230 nan 0.000 0.432 64 A N 0.049 122.869 122.820 -0.001 0.000 1.855 64 A HA -0.196 4.124 4.320 0.000 0.000 0.215 64 A C 1.895 179.479 177.584 -0.001 0.000 1.191 64 A CA 1.977 54.012 52.037 -0.003 0.000 0.613 64 A CB -0.527 18.466 19.000 -0.011 0.000 0.829 64 A HN 0.345 nan 8.150 nan 0.000 0.442 65 D N -0.564 119.834 120.400 -0.003 0.000 2.137 65 D HA -0.037 4.603 4.640 0.000 0.000 0.202 65 D C 1.986 178.286 176.300 0.002 0.000 0.970 65 D CA 1.444 55.443 54.000 -0.002 0.000 0.837 65 D CB -0.219 40.578 40.800 -0.004 0.000 0.981 65 D HN 0.665 nan 8.370 nan 0.000 0.475 66 E N -0.114 120.087 120.200 0.002 0.000 2.099 66 E HA 0.042 4.392 4.350 0.000 0.000 0.191 66 E C 1.587 178.192 176.600 0.008 0.000 0.962 66 E CA 0.368 56.771 56.400 0.004 0.000 0.826 66 E CB 0.291 29.992 29.700 0.002 0.000 0.788 66 E HN -0.049 nan 8.360 nan 0.000 0.461 67 K N 0.092 120.499 120.400 0.011 0.000 2.459 67 K HA 0.054 4.374 4.320 0.000 0.000 0.193 67 K C 0.935 177.549 176.600 0.022 0.000 1.030 67 K CA 0.694 56.992 56.287 0.018 0.000 1.026 67 K CB 0.351 32.864 32.500 0.022 0.000 0.809 67 K HN 0.296 nan 8.250 nan 0.000 0.504 68 G N 1.898 110.709 108.800 0.018 0.000 2.249 68 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 68 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 68 G C 0.326 175.241 174.900 0.026 0.000 1.036 68 G CA 0.222 45.334 45.100 0.020 0.000 0.824 68 G HN 0.294 nan 8.290 nan 0.000 0.504 69 C N 0.055 119.369 119.300 0.025 0.000 2.662 69 C HA 0.481 4.941 4.460 0.000 0.000 0.420 69 C C 1.993 176.994 174.990 0.017 0.000 1.314 69 C CA 0.516 59.552 59.018 0.030 0.000 1.963 69 C CB 1.228 28.985 27.740 0.028 0.000 2.686 69 C HN 0.560 nan 8.230 nan 0.000 0.609 70 S N 0.606 116.317 115.700 0.019 0.000 2.511 70 S HA 0.238 4.708 4.470 0.000 0.000 0.214 70 S C -0.125 174.468 174.600 -0.012 0.000 0.997 70 S CA 0.038 58.240 58.200 0.003 0.000 0.908 70 S CB -0.027 63.178 63.200 0.008 0.000 0.803 70 S HN 0.634 nan 8.310 nan 0.000 0.504 71 L N 1.092 122.312 121.223 -0.005 0.000 2.482 71 L HA 0.601 4.941 4.340 0.000 0.000 0.263 71 L C -2.015 174.854 176.870 -0.001 0.000 0.957 71 L CA -0.387 54.443 54.840 -0.016 0.000 0.836 71 L CB 1.551 43.599 42.059 -0.019 0.000 1.324 71 L HN -0.007 nan 8.230 nan 0.000 0.406 72 I N 5.719 126.281 120.570 -0.014 0.000 2.447 72 I HA 0.438 4.608 4.170 0.000 0.000 0.287 72 I C -1.084 175.029 176.117 -0.005 0.000 1.023 72 I CA -0.555 60.745 61.300 -0.000 0.000 1.083 72 I CB 1.891 39.885 38.000 -0.009 0.000 1.245 72 I HN 0.433 nan 8.210 nan 0.000 0.434 73 L N 5.924 127.158 121.223 0.018 0.000 2.313 73 L HA 0.559 4.899 4.340 0.000 0.000 0.283 73 L C 0.199 177.084 176.870 0.026 0.000 1.013 73 L CA -0.497 54.353 54.840 0.018 0.000 0.816 73 L CB 1.942 44.020 42.059 0.032 0.000 1.236 73 L HN 0.612 nan 8.230 nan 0.000 0.419 74 T N -1.154 113.407 114.554 0.012 0.000 2.940 74 T HA 0.620 4.970 4.350 0.000 0.000 0.288 74 T C -0.296 174.414 174.700 0.017 0.000 1.033 74 T CA -0.726 61.383 62.100 0.014 0.000 1.033 74 T CB 2.254 71.121 68.868 -0.001 0.000 1.079 74 T HN 0.502 nan 8.240 nan 0.000 0.496 75 T N 0.034 114.601 114.554 0.022 0.000 2.971 75 T HA 0.654 5.004 4.350 0.000 0.000 0.304 75 T C -0.075 174.636 174.700 0.017 0.000 1.038 75 T CA 0.777 62.890 62.100 0.021 0.000 1.007 75 T CB 0.349 69.237 68.868 0.033 0.000 1.055 75 T HN 2.081 nan 8.240 nan 0.000 0.451 76 G N 1.933 110.740 108.800 0.012 0.000 2.675 76 G HA2 0.409 4.369 3.960 0.000 0.000 0.686 76 G HA3 0.409 4.369 3.960 0.000 0.000 0.686 76 G C 0.650 175.552 174.900 0.004 0.000 1.215 76 G CA 0.416 45.522 45.100 0.009 0.000 0.777 76 G HN 2.226 nan 8.290 nan 0.000 0.638 77 G N -0.799 108.003 108.800 0.003 0.000 2.160 77 G HA2 0.133 4.093 3.960 0.000 0.000 0.244 77 G HA3 0.133 4.093 3.960 0.000 0.000 0.244 77 G C 0.971 175.871 174.900 -0.000 0.000 1.022 77 G CA 1.583 46.683 45.100 0.000 0.000 0.741 77 G HN 2.628 nan 8.290 nan 0.000 0.508 78 T N -2.581 111.974 114.554 0.001 0.000 3.182 78 T HA 0.598 4.948 4.350 0.000 0.000 0.277 78 T C 1.265 175.966 174.700 0.002 0.000 1.013 78 T CA 0.882 62.983 62.100 0.001 0.000 0.900 78 T CB 1.164 70.033 68.868 0.003 0.000 1.098 78 T HN 1.246 nan 8.240 nan 0.000 0.543 79 G N 2.272 111.073 108.800 0.002 0.000 2.525 79 G HA2 0.527 4.487 3.960 0.000 0.000 0.287 79 G HA3 0.527 4.487 3.960 0.000 0.000 0.287 79 G C -1.423 173.478 174.900 0.001 0.000 1.350 79 G CA -1.452 43.649 45.100 0.002 0.000 1.039 79 G HN 0.087 nan 8.290 nan 0.000 0.513 80 P HA 0.139 nan 4.420 nan 0.000 0.236 80 P C 0.812 178.113 177.300 0.001 0.000 1.177 80 P CA 0.524 63.624 63.100 0.001 0.000 0.773 80 P CB 0.164 31.864 31.700 0.001 0.000 0.878 81 A N 1.821 124.641 122.820 0.001 0.000 2.466 81 A HA 0.190 4.510 4.320 0.000 0.000 0.238 81 A C -1.045 176.539 177.584 -0.000 0.000 1.074 81 A CA -0.713 51.325 52.037 0.001 0.000 0.774 81 A CB -0.690 18.311 19.000 0.001 0.000 1.015 81 A HN 0.014 nan 8.150 nan 0.000 0.498 82 P HA -0.152 nan 4.420 nan 0.000 0.216 82 P C 1.162 178.461 177.300 -0.002 0.000 1.153 82 P CA 1.324 64.424 63.100 -0.001 0.000 0.858 82 P CB 0.074 31.773 31.700 -0.001 0.000 0.789 83 R N -0.878 119.621 120.500 -0.001 0.000 2.276 83 R HA 0.024 4.364 4.340 0.000 0.000 0.203 83 R C -0.133 176.165 176.300 -0.002 0.000 1.017 83 R CA 0.527 56.626 56.100 -0.002 0.000 1.010 83 R CB -0.586 29.713 30.300 -0.001 0.000 0.900 83 R HN 0.238 nan 8.270 nan 0.000 0.469 84 D N 1.388 121.787 120.400 -0.002 0.000 2.416 84 D HA 0.010 4.650 4.640 0.000 0.000 0.240 84 D C 0.741 177.039 176.300 -0.003 0.000 1.250 84 D CA 0.212 54.211 54.000 -0.002 0.000 0.967 84 D CB 1.095 41.895 40.800 -0.000 0.000 1.059 84 D HN -0.007 nan 8.370 nan 0.000 0.512 85 V N 0.055 119.966 119.914 -0.005 0.000 3.085 85 V HA 0.137 4.257 4.120 0.000 0.000 0.345 85 V C 1.446 177.535 176.094 -0.008 0.000 1.397 85 V CA -0.323 61.974 62.300 -0.006 0.000 1.165 85 V CB 0.335 32.154 31.823 -0.007 0.000 1.153 85 V HN 0.175 nan 8.190 nan 0.000 0.495 86 T N 2.016 116.565 114.554 -0.008 0.000 2.746 86 T HA -0.021 4.329 4.350 0.000 0.000 0.267 86 T C -0.295 174.398 174.700 -0.012 0.000 1.039 86 T CA 2.466 64.560 62.100 -0.010 0.000 1.142 86 T CB -0.806 68.057 68.868 -0.008 0.000 0.866 86 T HN 0.513 nan 8.240 nan 0.000 0.444 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P C 1.338 178.630 177.300 -0.012 0.000 1.153 87 P CA 0.998 64.091 63.100 -0.011 0.000 0.848 87 P CB 0.025 31.721 31.700 -0.006 0.000 0.787 88 E N -0.184 120.010 120.200 -0.010 0.000 2.058 88 E HA -0.180 4.170 4.350 0.000 0.000 0.194 88 E C 2.136 178.728 176.600 -0.013 0.000 0.997 88 E CA 1.762 58.156 56.400 -0.010 0.000 0.801 88 E CB -1.173 28.523 29.700 -0.008 0.000 0.746 88 E HN 0.112 nan 8.360 nan 0.000 0.450 89 A N 0.059 122.870 122.820 -0.014 0.000 1.933 89 A HA -0.187 4.133 4.320 0.000 0.000 0.218 89 A C 2.347 179.919 177.584 -0.020 0.000 1.175 89 A CA 2.007 54.034 52.037 -0.016 0.000 0.628 89 A CB -0.897 18.094 19.000 -0.016 0.000 0.814 89 A HN 0.271 nan 8.150 nan 0.000 0.444 90 T N -0.024 114.517 114.554 -0.022 0.000 2.737 90 T HA -0.103 4.247 4.350 0.000 0.000 0.265 90 T C 1.785 176.467 174.700 -0.030 0.000 1.038 90 T CA 1.363 63.445 62.100 -0.030 0.000 1.144 90 T CB -0.229 68.618 68.868 -0.034 0.000 0.866 90 T HN 0.506 nan 8.240 nan 0.000 0.434 91 E N 1.325 121.510 120.200 -0.024 0.000 2.110 91 E HA -0.082 4.269 4.350 0.000 0.000 0.193 91 E C 2.554 179.142 176.600 -0.020 0.000 0.988 91 E CA 1.119 57.506 56.400 -0.022 0.000 0.804 91 E CB -0.326 29.364 29.700 -0.016 0.000 0.745 91 E HN 0.511 nan 8.360 nan 0.000 0.458 92 A N 1.278 124.087 122.820 -0.018 0.000 1.930 92 A HA -0.125 4.195 4.320 0.000 0.000 0.217 92 A C 2.454 180.028 177.584 -0.018 0.000 1.175 92 A CA 1.697 53.724 52.037 -0.016 0.000 0.627 92 A CB -0.473 18.518 19.000 -0.014 0.000 0.815 92 A HN 0.218 nan 8.150 nan 0.000 0.443 93 V N -3.968 115.933 119.914 -0.021 0.000 3.506 93 V HA 0.146 4.266 4.120 0.000 0.000 0.263 93 V C 0.880 176.959 176.094 -0.026 0.000 1.203 93 V CA -0.208 62.079 62.300 -0.022 0.000 1.133 93 V CB -1.478 30.331 31.823 -0.023 0.000 0.802 93 V HN 0.412 nan 8.190 nan 0.000 0.459 94 C N 2.547 121.829 119.300 -0.030 0.000 2.405 94 C HA 0.444 4.904 4.460 0.000 0.000 0.365 94 C C 1.839 176.812 174.990 -0.028 0.000 1.233 94 C CA 0.104 59.101 59.018 -0.035 0.000 2.230 94 C CB 1.216 28.928 27.740 -0.046 0.000 2.443 94 C HN 0.735 nan 8.230 nan 0.000 0.556 95 E N 0.851 121.034 120.200 -0.028 0.000 2.452 95 E HA 0.108 4.458 4.350 0.000 0.000 0.197 95 E C 0.107 176.694 176.600 -0.021 0.000 1.022 95 E CA 0.315 56.702 56.400 -0.022 0.000 0.890 95 E CB 0.641 30.329 29.700 -0.019 0.000 0.918 95 E HN 0.610 nan 8.360 nan 0.000 0.496 96 K N 0.869 121.252 120.400 -0.028 0.000 2.565 96 K HA 0.266 4.586 4.320 0.000 0.000 0.251 96 K C -1.238 175.342 176.600 -0.035 0.000 0.956 96 K CA -0.591 55.681 56.287 -0.024 0.000 0.809 96 K CB 1.599 34.085 32.500 -0.023 0.000 1.267 96 K HN -0.097 nan 8.250 nan 0.000 0.438 97 M N 4.004 123.589 119.600 -0.025 0.000 2.409 97 M HA 0.420 4.900 4.480 0.000 0.000 0.329 97 M C -0.378 175.916 176.300 -0.010 0.000 1.180 97 M CA -0.737 54.545 55.300 -0.030 0.000 1.053 97 M CB 0.779 33.369 32.600 -0.017 0.000 1.586 97 M HN 0.485 nan 8.290 nan 0.000 0.461 98 L N 4.336 125.554 121.223 -0.010 0.000 2.356 98 L HA 0.292 4.632 4.340 0.000 0.000 0.264 98 L C -1.355 175.596 176.870 0.136 0.000 1.029 98 L CA -1.281 53.605 54.840 0.075 0.000 0.897 98 L CB 1.122 43.232 42.059 0.085 0.000 1.256 98 L HN 0.471 nan 8.230 nan 0.000 0.444 99 P HA -0.133 nan 4.420 nan 0.000 0.222 99 P C 1.417 178.782 177.300 0.108 0.000 1.147 99 P CA 1.010 64.162 63.100 0.087 0.000 0.790 99 P CB 0.401 32.132 31.700 0.051 0.000 0.780 100 G N -0.772 108.107 108.800 0.133 0.000 2.432 100 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 100 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 100 G C 1.334 176.254 174.900 0.034 0.000 1.135 100 G CA 0.189 45.327 45.100 0.063 0.000 0.767 100 G HN 0.177 nan 8.290 nan 0.000 0.550 101 F N 1.313 121.258 119.950 -0.009 0.000 2.060 101 F HA 0.045 4.573 4.527 0.000 0.000 0.295 101 F C 2.986 178.777 175.800 -0.016 0.000 1.120 101 F CA 1.206 59.198 58.000 -0.013 0.000 1.205 101 F CB -0.548 38.445 39.000 -0.012 0.000 0.986 101 F HN 0.184 nan 8.300 nan 0.000 0.470 102 G N -0.296 108.620 108.800 0.193 0.000 2.446 102 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 102 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 102 G C 1.431 176.359 174.900 0.046 0.000 1.168 102 G CA 1.154 46.310 45.100 0.094 0.000 0.771 102 G HN 0.382 nan 8.290 nan 0.000 0.551 103 E N -0.198 120.023 120.200 0.035 0.000 2.038 103 E HA -0.134 4.216 4.350 0.000 0.000 0.195 103 E C 2.393 178.984 176.600 -0.015 0.000 1.000 103 E CA 1.020 57.424 56.400 0.006 0.000 0.803 103 E CB -0.264 29.437 29.700 0.002 0.000 0.750 103 E HN 0.341 nan 8.360 nan 0.000 0.448 104 L N 0.712 121.912 121.223 -0.038 0.000 2.056 104 L HA -0.120 4.220 4.340 0.000 0.000 0.207 104 L C 2.178 179.017 176.870 -0.052 0.000 1.078 104 L CA 1.668 56.468 54.840 -0.067 0.000 0.749 104 L CB -0.291 41.690 42.059 -0.130 0.000 0.901 104 L HN 0.155 nan 8.230 nan 0.000 0.433 105 M N -1.154 118.427 119.600 -0.032 0.000 2.117 105 M HA -0.215 4.265 4.480 0.000 0.000 0.262 105 M C 2.415 178.706 176.300 -0.014 0.000 1.065 105 M CA 1.687 56.976 55.300 -0.019 0.000 1.114 105 M CB -0.392 32.217 32.600 0.014 0.000 1.361 105 M HN 0.193 nan 8.290 nan 0.000 0.408 106 R N -0.195 120.302 120.500 -0.006 0.000 2.092 106 R HA -0.167 4.173 4.340 0.000 0.000 0.231 106 R C 2.259 178.551 176.300 -0.013 0.000 1.119 106 R CA 1.389 57.485 56.100 -0.006 0.000 0.970 106 R CB -0.372 29.928 30.300 -0.001 0.000 0.864 106 R HN 0.496 nan 8.270 nan 0.000 0.440 107 Q N 0.713 120.502 119.800 -0.019 0.000 2.030 107 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 107 Q C 2.153 178.138 176.000 -0.025 0.000 0.986 107 Q CA 2.273 58.062 55.803 -0.022 0.000 0.843 107 Q CB 0.047 28.768 28.738 -0.029 0.000 0.904 107 Q HN 0.355 nan 8.270 nan 0.000 0.420 108 V N -2.199 117.697 119.914 -0.031 0.000 2.548 108 V HA -0.111 4.009 4.120 0.000 0.000 0.249 108 V C 1.990 178.070 176.094 -0.024 0.000 1.055 108 V CA 1.862 64.144 62.300 -0.030 0.000 1.065 108 V CB -0.562 31.237 31.823 -0.039 0.000 0.681 108 V HN 0.184 nan 8.190 nan 0.000 0.462 109 S N 1.022 116.710 115.700 -0.021 0.000 2.383 109 S HA -0.047 4.423 4.470 0.000 0.000 0.227 109 S C 1.792 176.384 174.600 -0.012 0.000 1.026 109 S CA 1.667 59.857 58.200 -0.016 0.000 0.981 109 S CB -0.518 62.674 63.200 -0.013 0.000 0.818 109 S HN 0.571 nan 8.310 nan 0.000 0.472 110 L N 2.234 123.450 121.223 -0.012 0.000 2.127 110 L HA -0.102 4.238 4.340 0.000 0.000 0.211 110 L C 1.901 178.765 176.870 -0.009 0.000 1.089 110 L CA 1.698 56.532 54.840 -0.010 0.000 0.757 110 L CB -0.489 41.564 42.059 -0.010 0.000 0.899 110 L HN 0.131 nan 8.230 nan 0.000 0.434 111 K N -0.934 119.459 120.400 -0.011 0.000 2.089 111 K HA -0.235 4.085 4.320 0.000 0.000 0.210 111 K C 1.947 178.542 176.600 -0.008 0.000 1.048 111 K CA 2.210 58.491 56.287 -0.010 0.000 0.926 111 K CB -0.156 32.337 32.500 -0.012 0.000 0.714 111 K HN 0.562 nan 8.250 nan 0.000 0.448 112 Q N -0.497 119.299 119.800 -0.007 0.000 2.350 112 Q HA 0.086 4.427 4.340 0.000 0.000 0.225 112 Q C -0.324 175.674 176.000 -0.004 0.000 0.878 112 Q CA 0.003 55.803 55.803 -0.005 0.000 0.935 112 Q CB 1.574 30.309 28.738 -0.004 0.000 1.099 112 Q HN 0.051 nan 8.270 nan 0.000 0.527 113 V N 0.740 120.651 119.914 -0.005 0.000 2.357 113 V HA 0.308 4.428 4.120 0.000 0.000 0.281 113 V C -2.576 173.516 176.094 -0.004 0.000 1.015 113 V CA -2.229 60.069 62.300 -0.003 0.000 0.827 113 V CB 1.727 33.548 31.823 -0.003 0.000 1.018 113 V HN -0.070 nan 8.190 nan 0.000 0.432 114 P HA -0.086 nan 4.420 nan 0.000 0.221 114 P C 1.331 178.629 177.300 -0.002 0.000 1.145 114 P CA 1.976 65.074 63.100 -0.003 0.000 0.795 114 P CB 0.047 31.746 31.700 -0.002 0.000 0.775 115 T N -4.431 110.122 114.554 -0.002 0.000 3.169 115 T HA 0.302 4.652 4.350 0.000 0.000 0.250 115 T C 1.669 176.368 174.700 -0.001 0.000 1.111 115 T CA 0.402 62.501 62.100 -0.001 0.000 1.010 115 T CB -0.603 68.265 68.868 0.000 0.000 0.984 115 T HN -0.030 nan 8.240 nan 0.000 0.537 116 A N 2.638 125.457 122.820 -0.002 0.000 2.019 116 A HA 0.064 4.384 4.320 0.000 0.000 0.219 116 A C 2.198 179.781 177.584 -0.001 0.000 1.164 116 A CA 1.295 53.331 52.037 -0.002 0.000 0.644 116 A CB -0.930 18.067 19.000 -0.005 0.000 0.805 116 A HN 0.868 nan 8.150 nan 0.000 0.449 117 I N -3.214 117.355 120.570 -0.001 0.000 3.241 117 I HA -0.024 4.146 4.170 0.000 0.000 0.280 117 I C 1.243 177.361 176.117 0.001 0.000 1.320 117 I CA 0.818 62.118 61.300 -0.000 0.000 1.413 117 I CB -0.215 37.785 38.000 -0.001 0.000 1.060 117 I HN 0.175 nan 8.210 nan 0.000 0.500 118 L N 0.307 121.531 121.223 0.001 0.000 2.529 118 L HA 0.182 4.522 4.340 0.000 0.000 0.223 118 L C 1.362 178.234 176.870 0.002 0.000 1.113 118 L CA -0.038 54.803 54.840 0.001 0.000 0.861 118 L CB -0.220 41.840 42.059 0.001 0.000 1.012 118 L HN 0.239 nan 8.230 nan 0.000 0.461 119 S N 0.762 116.464 115.700 0.003 0.000 2.531 119 S HA 0.181 4.651 4.470 0.000 0.000 0.279 119 S C 0.917 175.520 174.600 0.006 0.000 1.305 119 S CA -0.347 57.855 58.200 0.004 0.000 1.058 119 S CB 0.531 63.734 63.200 0.005 0.000 0.899 119 S HN 0.285 nan 8.310 nan 0.000 0.493 120 R N 2.713 123.216 120.500 0.005 0.000 2.552 120 R HA 0.162 4.502 4.340 0.000 0.000 0.314 120 R C 0.060 176.365 176.300 0.008 0.000 1.041 120 R CA -0.188 55.916 56.100 0.006 0.000 1.076 120 R CB 0.273 30.575 30.300 0.003 0.000 1.290 120 R HN 0.685 nan 8.270 nan 0.000 0.563 121 Q N 0.652 120.458 119.800 0.011 0.000 2.349 121 Q HA 0.000 4.340 4.340 0.000 0.000 0.287 121 Q C 0.314 176.328 176.000 0.023 0.000 1.044 121 Q CA 0.920 56.732 55.803 0.015 0.000 0.918 121 Q CB 0.977 29.729 28.738 0.023 0.000 1.242 121 Q HN -0.003 nan 8.270 nan 0.000 0.405 122 T N -0.423 114.139 114.554 0.014 0.000 2.618 122 T HA 0.832 5.183 4.350 0.000 0.000 0.286 122 T C -1.958 172.726 174.700 -0.026 0.000 1.027 122 T CA -0.090 62.018 62.100 0.014 0.000 1.063 122 T CB 1.586 70.454 68.868 0.001 0.000 1.440 122 T HN 0.682 nan 8.240 nan 0.000 0.505 123 A N -0.472 122.301 122.820 -0.078 0.000 2.589 123 A HA 0.874 5.194 4.320 0.000 0.000 0.296 123 A C -0.314 177.145 177.584 -0.208 0.000 1.062 123 A CA -0.029 51.867 52.037 -0.235 0.000 0.686 123 A CB 1.376 20.026 19.000 -0.583 0.000 1.282 123 A HN 1.403 nan 8.150 nan 0.000 0.404 124 G N -0.028 108.642 108.800 -0.217 0.000 2.645 124 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 124 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 124 G C -1.671 173.142 174.900 -0.143 0.000 1.415 124 G CA -0.535 44.476 45.100 -0.148 0.000 0.785 124 G HN 0.605 nan 8.290 nan 0.000 0.483 125 I N 0.484 120.995 120.570 -0.097 0.000 2.433 125 I HA 0.547 4.717 4.170 0.000 0.000 0.292 125 I C -0.084 176.000 176.117 -0.056 0.000 1.001 125 I CA -0.712 60.540 61.300 -0.080 0.000 1.119 125 I CB 1.765 39.726 38.000 -0.065 0.000 1.289 125 I HN 0.539 nan 8.210 nan 0.000 0.438 126 R N 4.041 124.511 120.500 -0.050 0.000 2.422 126 R HA 0.524 4.864 4.340 0.000 0.000 0.307 126 R C 0.530 176.812 176.300 -0.030 0.000 1.004 126 R CA 0.242 56.321 56.100 -0.036 0.000 0.882 126 R CB 1.147 31.427 30.300 -0.033 0.000 1.164 126 R HN 0.932 nan 8.270 nan 0.000 0.489 127 G N 2.349 111.134 108.800 -0.025 0.000 2.622 127 G HA2 -0.410 3.550 3.960 0.000 0.000 0.307 127 G HA3 -0.410 3.550 3.960 0.000 0.000 0.307 127 G C 0.255 175.141 174.900 -0.023 0.000 1.226 127 G CA 0.556 45.644 45.100 -0.020 0.000 0.997 127 G HN 0.809 nan 8.290 nan 0.000 0.551 128 S N -0.994 114.695 115.700 -0.018 0.000 2.618 128 S HA 0.482 4.952 4.470 0.000 0.000 0.242 128 S C 0.330 174.917 174.600 -0.021 0.000 0.972 128 S CA 0.608 58.797 58.200 -0.019 0.000 1.004 128 S CB -0.109 63.086 63.200 -0.009 0.000 0.778 128 S HN 1.548 nan 8.310 nan 0.000 0.459 129 C N 1.797 121.080 119.300 -0.029 0.000 2.408 129 C HA 0.783 5.243 4.460 0.000 0.000 0.321 129 C C -0.555 174.401 174.990 -0.055 0.000 1.245 129 C CA -1.044 57.954 59.018 -0.033 0.000 1.523 129 C CB 0.576 28.301 27.740 -0.024 0.000 2.178 129 C HN 0.703 nan 8.230 nan 0.000 0.488 130 L N 7.358 128.540 121.223 -0.067 0.000 2.295 130 L HA 0.726 5.066 4.340 0.000 0.000 0.285 130 L C -0.682 176.117 176.870 -0.119 0.000 1.035 130 L CA 0.065 54.836 54.840 -0.115 0.000 0.806 130 L CB 0.872 42.856 42.059 -0.124 0.000 1.214 130 L HN 0.654 nan 8.230 nan 0.000 0.426 131 I N 5.828 126.308 120.570 -0.151 0.000 2.406 131 I HA 0.475 4.645 4.170 0.000 0.000 0.290 131 I C -0.922 175.088 176.117 -0.179 0.000 0.999 131 I CA -0.804 60.422 61.300 -0.124 0.000 1.124 131 I CB 1.838 39.785 38.000 -0.090 0.000 1.289 131 I HN 0.283 nan 8.210 nan 0.000 0.441 132 V N 5.517 125.353 119.914 -0.131 0.000 2.531 132 V HA 0.360 4.480 4.120 0.000 0.000 0.301 132 V C -0.357 175.713 176.094 -0.041 0.000 1.034 132 V CA -0.896 61.333 62.300 -0.118 0.000 0.865 132 V CB 1.895 33.680 31.823 -0.064 0.000 0.995 132 V HN 0.615 nan 8.190 nan 0.000 0.424 133 N N 5.156 123.841 118.700 -0.025 0.000 2.422 133 N HA 0.543 5.283 4.740 0.000 0.000 0.264 133 N C -0.638 174.879 175.510 0.012 0.000 1.063 133 N CA -0.160 52.887 53.050 -0.005 0.000 0.959 133 N CB 1.665 40.149 38.487 -0.005 0.000 1.087 133 N HN 0.541 nan 8.380 nan 0.000 0.483 134 L N 3.104 124.332 121.223 0.007 0.000 2.365 134 L HA 0.609 4.949 4.340 0.000 0.000 0.267 134 L C -1.787 175.084 176.870 0.002 0.000 1.033 134 L CA -1.816 53.026 54.840 0.003 0.000 0.802 134 L CB 1.582 43.636 42.059 -0.009 0.000 1.267 134 L HN 0.269 nan 8.230 nan 0.000 0.457 135 P HA 0.138 nan 4.420 nan 0.000 0.302 135 P C -0.064 177.237 177.300 0.002 0.000 1.307 135 P CA -0.285 62.814 63.100 -0.001 0.000 0.754 135 P CB 1.004 32.702 31.700 -0.005 0.000 1.298 136 G N -0.946 107.858 108.800 0.005 0.000 2.651 136 G HA2 0.010 3.970 3.960 0.000 0.000 0.207 136 G HA3 0.010 3.970 3.960 0.000 0.000 0.207 136 G C 0.611 175.517 174.900 0.010 0.000 1.131 136 G CA 0.076 45.183 45.100 0.011 0.000 0.816 136 G HN 0.337 nan 8.290 nan 0.000 0.534 137 K N 1.162 121.565 120.400 0.006 0.000 2.416 137 K HA 0.134 4.454 4.320 0.000 0.000 0.283 137 K C -1.589 175.012 176.600 0.002 0.000 1.037 137 K CA -1.359 54.932 56.287 0.006 0.000 0.995 137 K CB 1.676 34.178 32.500 0.003 0.000 0.938 137 K HN -0.067 nan 8.250 nan 0.000 0.475 138 P HA -0.255 nan 4.420 nan 0.000 0.216 138 P C 1.124 178.423 177.300 -0.001 0.000 1.153 138 P CA 1.062 64.165 63.100 0.006 0.000 0.858 138 P CB 0.226 31.935 31.700 0.014 0.000 0.789 139 Q N -0.219 119.581 119.800 0.001 0.000 2.084 139 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 139 Q C 2.048 178.040 176.000 -0.013 0.000 0.978 139 Q CA 1.994 57.795 55.803 -0.002 0.000 0.844 139 Q CB -0.693 28.045 28.738 0.001 0.000 0.898 139 Q HN 0.166 nan 8.270 nan 0.000 0.426 140 S N 0.625 116.317 115.700 -0.014 0.000 2.387 140 S HA -0.016 4.454 4.470 0.000 0.000 0.226 140 S C 2.054 176.632 174.600 -0.037 0.000 1.026 140 S CA 0.801 58.989 58.200 -0.021 0.000 0.972 140 S CB -0.160 63.032 63.200 -0.013 0.000 0.814 140 S HN 0.363 nan 8.310 nan 0.000 0.477 141 I N 1.625 122.172 120.570 -0.038 0.000 2.208 141 I HA -0.254 3.916 4.170 0.000 0.000 0.245 141 I C 2.549 178.595 176.117 -0.119 0.000 1.097 141 I CA 1.318 62.578 61.300 -0.067 0.000 1.363 141 I CB -0.289 37.681 38.000 -0.050 0.000 1.051 141 I HN 0.276 nan 8.210 nan 0.000 0.413 142 K N 1.066 121.414 120.400 -0.086 0.000 2.026 142 K HA -0.170 4.150 4.320 0.000 0.000 0.208 142 K C 2.109 178.651 176.600 -0.096 0.000 1.048 142 K CA 2.045 58.274 56.287 -0.096 0.000 0.929 142 K CB -0.061 32.429 32.500 -0.016 0.000 0.713 142 K HN 0.320 nan 8.250 nan 0.000 0.439 143 V N -0.625 119.253 119.914 -0.060 0.000 2.427 143 V HA -0.246 3.874 4.120 0.000 0.000 0.248 143 V C 2.307 178.358 176.094 -0.071 0.000 1.051 143 V CA 1.619 63.889 62.300 -0.050 0.000 1.048 143 V CB -1.185 30.618 31.823 -0.034 0.000 0.666 143 V HN 0.401 nan 8.190 nan 0.000 0.456 144 C N 0.220 119.471 119.300 -0.081 0.000 2.432 144 C HA 0.016 4.476 4.460 0.000 0.000 0.277 144 C C 2.776 177.697 174.990 -0.115 0.000 1.249 144 C CA 1.212 60.183 59.018 -0.079 0.000 1.725 144 C CB -1.209 26.498 27.740 -0.056 0.000 2.028 144 C HN 0.594 nan 8.230 nan 0.000 0.477 145 L N 0.607 121.703 121.223 -0.210 0.000 2.056 145 L HA -0.143 4.197 4.340 0.000 0.000 0.207 145 L C 2.293 179.050 176.870 -0.188 0.000 1.078 145 L CA 1.440 56.082 54.840 -0.329 0.000 0.749 145 L CB -0.732 40.800 42.059 -0.877 0.000 0.901 145 L HN 0.312 nan 8.230 nan 0.000 0.433 146 D N 0.121 120.445 120.400 -0.126 0.000 2.182 146 D HA -0.169 4.471 4.640 0.000 0.000 0.201 146 D C 2.134 178.420 176.300 -0.023 0.000 0.986 146 D CA 1.503 55.505 54.000 0.003 0.000 0.847 146 D CB 0.066 40.874 40.800 0.015 0.000 0.942 146 D HN 0.356 nan 8.370 nan 0.000 0.467 147 A N 0.348 123.129 122.820 -0.064 0.000 1.930 147 A HA -0.033 4.287 4.320 0.000 0.000 0.215 147 A C 2.336 179.843 177.584 -0.130 0.000 1.176 147 A CA 1.470 53.453 52.037 -0.090 0.000 0.632 147 A CB -0.250 18.693 19.000 -0.095 0.000 0.819 147 A HN 0.227 nan 8.150 nan 0.000 0.445 148 V N -3.962 115.877 119.914 -0.125 0.000 3.125 148 V HA 0.044 4.165 4.120 0.000 0.000 0.249 148 V C 2.171 178.238 176.094 -0.045 0.000 1.113 148 V CA 1.476 63.669 62.300 -0.178 0.000 1.106 148 V CB -0.579 31.155 31.823 -0.148 0.000 0.768 148 V HN 0.291 nan 8.190 nan 0.000 0.468 149 M N 2.113 121.726 119.600 0.022 0.000 2.144 149 M HA 0.007 4.487 4.480 0.000 0.000 0.260 149 M C -0.392 175.953 176.300 0.076 0.000 1.067 149 M CA 2.100 57.455 55.300 0.091 0.000 1.095 149 M CB -1.627 31.085 32.600 0.186 0.000 1.365 149 M HN 0.282 nan 8.290 nan 0.000 0.406 150 P HA -0.059 nan 4.420 nan 0.000 0.221 150 P C 0.599 177.953 177.300 0.090 0.000 1.145 150 P CA 1.869 65.001 63.100 0.054 0.000 0.795 150 P CB -0.172 31.531 31.700 0.006 0.000 0.775 151 A N -1.955 120.903 122.820 0.065 0.000 2.252 151 A HA 0.128 4.448 4.320 0.000 0.000 0.213 151 A C 1.919 179.628 177.584 0.207 0.000 1.188 151 A CA -0.003 52.116 52.037 0.136 0.000 0.863 151 A CB -0.915 18.107 19.000 0.036 0.000 0.893 151 A HN 0.044 nan 8.150 nan 0.000 0.495 152 I N 0.525 121.202 120.570 0.178 0.000 2.113 152 I HA -0.167 4.003 4.170 0.000 0.000 0.238 152 I C -0.572 175.607 176.117 0.103 0.000 1.070 152 I CA 1.517 62.923 61.300 0.176 0.000 1.332 152 I CB -1.168 36.916 38.000 0.141 0.000 1.044 152 I HN 0.159 nan 8.210 nan 0.000 0.402 153 P HA -0.237 nan 4.420 nan 0.000 0.215 153 P C 1.596 178.935 177.300 0.065 0.000 1.157 153 P CA 1.579 64.675 63.100 -0.007 0.000 0.874 153 P CB -0.154 31.506 31.700 -0.067 0.000 0.790 154 Y N -0.447 119.858 120.300 0.009 0.000 2.200 154 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 154 Y C 2.489 178.418 175.900 0.049 0.000 1.137 154 Y CA 0.815 58.934 58.100 0.033 0.000 1.163 154 Y CB -1.216 37.286 38.460 0.070 0.000 0.988 154 Y HN 0.006 nan 8.280 nan 0.000 0.518 155 C N 0.286 119.613 119.300 0.045 0.000 2.413 155 C HA -0.199 4.261 4.460 0.000 0.000 0.276 155 C C 2.727 177.668 174.990 -0.081 0.000 1.236 155 C CA 1.510 60.507 59.018 -0.036 0.000 1.735 155 C CB -1.519 26.280 27.740 0.098 0.000 2.031 155 C HN 0.628 nan 8.230 nan 0.000 0.474 156 I N 0.893 121.440 120.570 -0.038 0.000 2.226 156 I HA -0.171 3.999 4.170 0.000 0.000 0.245 156 I C 2.199 178.283 176.117 -0.055 0.000 1.100 156 I CA 1.831 63.105 61.300 -0.043 0.000 1.374 156 I CB -0.667 37.313 38.000 -0.033 0.000 1.057 156 I HN 0.367 nan 8.210 nan 0.000 0.413 157 D N 1.088 121.449 120.400 -0.066 0.000 2.104 157 D HA -0.165 4.475 4.640 0.000 0.000 0.194 157 D C 2.329 178.565 176.300 -0.107 0.000 0.994 157 D CA 1.330 55.300 54.000 -0.050 0.000 0.830 157 D CB -0.394 40.397 40.800 -0.015 0.000 0.959 157 D HN 0.295 nan 8.370 nan 0.000 0.452 158 L N 0.825 121.912 121.223 -0.228 0.000 2.191 158 L HA -0.097 4.244 4.340 0.000 0.000 0.212 158 L C 2.201 179.005 176.870 -0.109 0.000 1.103 158 L CA 0.739 55.454 54.840 -0.209 0.000 0.769 158 L CB -0.453 41.421 42.059 -0.307 0.000 0.908 158 L HN 0.164 nan 8.230 nan 0.000 0.438 159 I N -3.683 116.835 120.570 -0.086 0.000 3.875 159 I HA 0.366 4.536 4.170 0.000 0.000 0.329 159 I C 1.152 177.249 176.117 -0.034 0.000 1.295 159 I CA 0.430 61.698 61.300 -0.054 0.000 1.129 159 I CB -0.169 37.801 38.000 -0.051 0.000 1.008 159 I HN 0.189 nan 8.210 nan 0.000 0.413 160 G N 1.361 110.145 108.800 -0.028 0.000 2.147 160 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 160 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 160 G C 0.469 175.371 174.900 0.003 0.000 1.005 160 G CA -0.072 45.024 45.100 -0.008 0.000 0.713 160 G HN 0.830 nan 8.290 nan 0.000 0.515 161 G N -0.517 108.283 108.800 0.000 0.000 2.543 161 G HA2 0.783 4.743 3.960 0.000 0.000 0.290 161 G HA3 0.783 4.743 3.960 0.000 0.000 0.290 161 G C 0.661 175.582 174.900 0.035 0.000 1.310 161 G CA 0.244 45.350 45.100 0.010 0.000 1.025 161 G HN 1.553 nan 8.290 nan 0.000 0.502 162 A N -1.242 121.604 122.820 0.042 0.000 2.407 162 A HA 0.439 4.760 4.320 0.000 0.000 0.248 162 A C -0.476 177.163 177.584 0.091 0.000 1.082 162 A CA -0.362 51.722 52.037 0.078 0.000 0.785 162 A CB 0.064 19.109 19.000 0.075 0.000 1.020 162 A HN 0.716 nan 8.150 nan 0.000 0.489 163 Y N 1.769 122.085 120.300 0.025 0.000 2.465 163 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 163 Y C -0.269 175.647 175.900 0.027 0.000 1.102 163 Y CA 0.293 58.409 58.100 0.027 0.000 1.358 163 Y CB 0.191 38.668 38.460 0.027 0.000 1.213 163 Y HN 0.470 nan 8.280 nan 0.000 0.525 164 I N 6.080 126.291 120.570 -0.599 0.000 2.533 164 I HA 0.263 4.433 4.170 0.000 0.000 0.290 164 I C -1.326 174.418 176.117 -0.621 0.000 1.056 164 I CA -0.838 60.211 61.300 -0.419 0.000 1.057 164 I CB 2.085 39.931 38.000 -0.257 0.000 1.240 164 I HN 0.549 nan 8.210 nan 0.000 0.423 165 D N 3.381 123.585 120.400 -0.327 0.000 2.738 165 D HA 0.524 5.165 4.640 0.000 0.000 0.237 165 D C -0.743 175.508 176.300 -0.081 0.000 1.123 165 D CA -0.055 53.833 54.000 -0.187 0.000 0.856 165 D CB 2.111 42.922 40.800 0.018 0.000 1.552 165 D HN 0.580 nan 8.370 nan 0.000 0.480 166 T N -0.087 114.430 114.554 -0.062 0.000 2.952 166 T HA 0.392 4.742 4.350 0.000 0.000 0.286 166 T C -0.059 174.627 174.700 -0.023 0.000 1.024 166 T CA -0.967 61.102 62.100 -0.053 0.000 1.029 166 T CB 1.334 70.169 68.868 -0.055 0.000 1.094 166 T HN 0.196 nan 8.240 nan 0.000 0.515 167 D N 2.761 123.142 120.400 -0.032 0.000 2.348 167 D HA 0.144 4.784 4.640 0.000 0.000 0.259 167 D C -0.923 175.370 176.300 -0.013 0.000 1.296 167 D CA -2.195 51.794 54.000 -0.018 0.000 0.931 167 D CB 1.047 41.830 40.800 -0.029 0.000 1.067 167 D HN 0.264 nan 8.370 nan 0.000 0.503 168 P HA -0.187 nan 4.420 nan 0.000 0.221 168 P C 0.435 177.739 177.300 0.006 0.000 1.141 168 P CA 1.085 64.190 63.100 0.009 0.000 0.794 168 P CB 0.208 31.916 31.700 0.014 0.000 0.764 169 N N -0.502 118.198 118.700 -0.001 0.000 2.409 169 N HA -0.046 4.694 4.740 0.000 0.000 0.179 169 N C 1.623 177.130 175.510 -0.006 0.000 1.032 169 N CA 0.577 53.626 53.050 -0.002 0.000 0.898 169 N CB -0.019 38.466 38.487 -0.003 0.000 0.971 169 N HN 0.235 nan 8.380 nan 0.000 0.441 170 K N -0.221 120.170 120.400 -0.016 0.000 2.273 170 K HA 0.237 4.557 4.320 0.000 0.000 0.206 170 K C -0.291 176.306 176.600 -0.004 0.000 1.072 170 K CA 0.282 56.555 56.287 -0.023 0.000 0.953 170 K CB 0.975 33.433 32.500 -0.070 0.000 1.043 170 K HN -0.141 nan 8.250 nan 0.000 0.477 171 V N 1.883 121.792 119.914 -0.008 0.000 2.653 171 V HA 0.242 4.363 4.120 0.000 0.000 0.298 171 V C -1.875 174.231 176.094 0.021 0.000 1.097 171 V CA -0.921 61.392 62.300 0.022 0.000 0.908 171 V CB 1.655 33.510 31.823 0.053 0.000 1.024 171 V HN 0.131 nan 8.190 nan 0.000 0.435 172 K N 5.594 126.016 120.400 0.037 0.000 2.297 172 K HA 0.704 5.024 4.320 0.000 0.000 0.286 172 K C 0.031 176.674 176.600 0.071 0.000 1.053 172 K CA 0.036 56.352 56.287 0.049 0.000 0.940 172 K CB 1.414 33.954 32.500 0.065 0.000 1.019 172 K HN 0.917 nan 8.250 nan 0.000 0.475 173 A N 5.862 128.713 122.820 0.052 0.000 2.415 173 A HA 0.159 4.479 4.320 0.000 0.000 0.309 173 A C -0.509 177.126 177.584 0.085 0.000 1.356 173 A CA -0.493 51.582 52.037 0.062 0.000 0.998 173 A CB -0.539 18.464 19.000 0.005 0.000 1.145 173 A HN 0.789 nan 8.150 nan 0.000 0.545 174 F N 3.255 123.180 119.950 -0.043 0.000 2.571 174 F HA 0.233 4.760 4.527 0.000 0.000 0.384 174 F C 0.920 176.609 175.800 -0.184 0.000 1.058 174 F CA 0.739 58.681 58.000 -0.096 0.000 1.200 174 F CB 0.363 39.306 39.000 -0.095 0.000 1.077 174 F HN 0.525 nan 8.300 nan 0.000 0.558 175 R N 7.497 127.616 120.500 -0.636 0.000 2.487 175 R HA 0.261 4.601 4.340 0.000 0.000 0.288 175 R C -2.556 173.257 176.300 -0.812 0.000 1.394 175 R CA -1.782 53.925 56.100 -0.656 0.000 1.155 175 R CB 0.910 31.080 30.300 -0.216 0.000 1.156 175 R HN 0.413 nan 8.270 nan 0.000 0.553 176 P HA 0.108 nan 4.420 nan 0.000 0.271 176 P C -0.844 176.267 177.300 -0.315 0.000 1.218 176 P CA -0.295 62.429 63.100 -0.628 0.000 0.780 176 P CB 1.186 32.642 31.700 -0.408 0.000 0.901 177 K N 1.777 122.066 120.400 -0.185 0.000 2.380 177 K HA 0.732 5.052 4.320 0.000 0.000 0.243 177 K C 0.175 176.758 176.600 -0.028 0.000 1.071 177 K CA -0.686 55.556 56.287 -0.075 0.000 0.942 177 K CB 1.281 33.741 32.500 -0.068 0.000 1.324 177 K HN 0.338 nan 8.250 nan 0.000 0.517 178 K N 0.000 120.397 120.400 -0.005 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.291 56.287 0.007 0.000 0.838 178 K CB 0.000 32.515 32.500 0.025 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543