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 2nz0_1_B DATA FIRST_RESID 6 DATA SEQUENCE AAWLPFARAA AIGWMPVANC PMPLAPADKN KRQDELIVLN VSGRRFQTWR DATA SEQUENCE TTLERYPDTL LGSTEKEFFF NEDTKEYFFD RDPEVFRCVL NFYRTGKLHY DATA SEQUENCE PRYECISAYD DELAFYGILP EIIGDCCYEE YKDRKR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.638 177.584 0.089 0.000 1.274 6 A CA 0.000 52.102 52.037 0.109 0.000 0.836 6 A CB 0.000 19.023 19.000 0.039 0.000 0.831 7 A N -1.247 121.608 122.820 0.058 0.000 2.507 7 A HA 0.459 4.779 4.320 0.001 0.000 0.270 7 A C 0.819 178.355 177.584 -0.080 0.000 1.318 7 A CA 0.091 52.090 52.037 -0.063 0.000 0.924 7 A CB -0.975 17.931 19.000 -0.156 0.000 1.061 7 A HN 0.642 nan 8.150 nan 0.000 0.516 8 W N -1.121 120.244 121.300 0.108 0.000 3.114 8 W HA 0.274 4.935 4.660 0.002 0.000 0.279 8 W C 1.421 178.076 176.519 0.226 0.000 1.277 8 W CA -0.092 57.389 57.345 0.225 0.000 1.630 8 W CB 0.006 29.534 29.460 0.114 0.000 1.087 8 W HN 0.253 nan 8.180 nan 0.000 0.637 9 L N 0.897 122.285 121.223 0.276 0.000 2.141 9 L HA -0.098 4.243 4.340 0.001 0.000 0.209 9 L C -0.523 176.391 176.870 0.074 0.000 1.094 9 L CA 1.010 55.945 54.840 0.159 0.000 0.763 9 L CB -1.629 40.480 42.059 0.082 0.000 0.908 9 L HN -0.163 nan 8.230 nan 0.000 0.437 10 P HA -0.164 nan 4.420 nan 0.000 0.221 10 P C 1.218 178.377 177.300 -0.236 0.000 1.145 10 P CA 1.419 64.399 63.100 -0.200 0.000 0.795 10 P CB -0.008 31.471 31.700 -0.368 0.000 0.775 11 F N -0.070 119.904 119.950 0.041 0.000 2.128 11 F HA -0.044 4.484 4.527 0.000 0.000 0.295 11 F C 2.530 178.367 175.800 0.062 0.000 1.100 11 F CA 1.064 59.100 58.000 0.060 0.000 1.260 11 F CB -1.283 37.780 39.000 0.105 0.000 1.009 11 F HN -0.132 nan 8.300 nan 0.000 0.476 12 A N 0.398 123.366 122.820 0.246 0.000 1.902 12 A HA -0.189 4.131 4.320 0.001 0.000 0.217 12 A C 2.215 179.844 177.584 0.075 0.000 1.181 12 A CA 1.541 53.668 52.037 0.149 0.000 0.623 12 A CB -0.706 18.369 19.000 0.124 0.000 0.818 12 A HN 0.303 nan 8.150 nan 0.000 0.443 13 R N -0.660 119.858 120.500 0.030 0.000 2.120 13 R HA -0.060 4.280 4.340 0.001 0.000 0.234 13 R C 2.367 178.643 176.300 -0.041 0.000 1.123 13 R CA 1.026 57.107 56.100 -0.032 0.000 0.975 13 R CB -0.375 29.892 30.300 -0.056 0.000 0.866 13 R HN 0.534 nan 8.270 nan 0.000 0.446 14 A N 0.935 123.751 122.820 -0.006 0.000 1.930 14 A HA -0.024 4.296 4.320 0.001 0.000 0.217 14 A C 2.161 179.777 177.584 0.053 0.000 1.175 14 A CA 1.457 53.498 52.037 0.006 0.000 0.627 14 A CB -0.326 18.687 19.000 0.022 0.000 0.815 14 A HN 0.357 nan 8.150 nan 0.000 0.443 15 A N -1.075 121.807 122.820 0.103 0.000 2.235 15 A HA 0.475 4.796 4.320 0.001 0.000 0.208 15 A C 1.866 179.603 177.584 0.254 0.000 1.172 15 A CA 1.238 53.394 52.037 0.199 0.000 0.786 15 A CB -0.440 18.691 19.000 0.218 0.000 0.804 15 A HN 0.918 nan 8.150 nan 0.000 0.479 16 A N -0.638 122.150 122.820 -0.052 0.000 2.229 16 A HA 0.432 4.752 4.320 0.001 0.000 0.211 16 A C 0.628 177.838 177.584 -0.623 0.000 1.193 16 A CA -0.255 51.443 52.037 -0.566 0.000 0.879 16 A CB -0.090 18.601 19.000 -0.514 0.000 0.911 16 A HN 0.360 nan 8.150 nan 0.000 0.492 17 I N 0.756 121.179 120.570 -0.246 0.000 2.581 17 I HA 0.311 4.482 4.170 0.001 0.000 0.285 17 I C 1.459 177.524 176.117 -0.087 0.000 1.129 17 I CA 1.348 62.551 61.300 -0.161 0.000 1.397 17 I CB 0.411 38.368 38.000 -0.070 0.000 1.399 17 I HN 0.439 nan 8.210 nan 0.000 0.537 18 G N 6.216 114.961 108.800 -0.093 0.000 2.481 18 G HA2 -0.192 3.769 3.960 0.001 0.000 0.200 18 G HA3 -0.192 3.769 3.960 0.001 0.000 0.200 18 G C 0.475 175.453 174.900 0.129 0.000 1.012 18 G CA 0.171 45.301 45.100 0.050 0.000 0.676 18 G HN 0.752 nan 8.290 nan 0.000 0.488 19 W N -1.247 120.055 121.300 0.003 0.000 2.773 19 W HA 0.683 5.343 4.660 0.001 0.000 0.297 19 W C 0.661 177.181 176.519 0.003 0.000 1.050 19 W CA 0.433 57.780 57.345 0.003 0.000 1.467 19 W CB 0.351 29.813 29.460 0.005 0.000 0.977 19 W HN 0.204 nan 8.180 nan 0.000 0.573 20 M N 2.870 122.195 119.600 -0.458 0.000 3.951 20 M HA 0.258 4.738 4.480 0.001 0.000 0.444 20 M C -2.997 173.118 176.300 -0.309 0.000 1.957 20 M CA -0.954 54.136 55.300 -0.350 0.000 0.521 20 M CB 1.216 33.532 32.600 -0.474 0.000 1.436 20 M HN -0.392 nan 8.290 nan 0.000 0.525 21 P HA 0.381 nan 4.420 nan 0.000 0.297 21 P C 0.688 177.931 177.300 -0.096 0.000 1.319 21 P CA 0.006 63.017 63.100 -0.149 0.000 0.810 21 P CB 1.454 33.085 31.700 -0.115 0.000 0.947 22 V N 1.308 121.169 119.914 -0.088 0.000 1.878 22 V HA -0.393 3.728 4.120 0.001 0.000 0.079 22 V C 1.871 177.936 176.094 -0.049 0.000 0.474 22 V CA 2.050 64.314 62.300 -0.061 0.000 1.423 22 V CB -2.609 29.186 31.823 -0.046 0.000 1.673 22 V HN 0.719 nan 8.190 nan 0.000 0.860 23 A N -0.804 121.982 122.820 -0.056 0.000 1.872 23 A HA -0.096 4.225 4.320 0.001 0.000 0.214 23 A C 2.001 179.568 177.584 -0.029 0.000 1.187 23 A CA 2.309 54.325 52.037 -0.035 0.000 0.614 23 A CB -0.215 18.768 19.000 -0.029 0.000 0.826 23 A HN 0.780 nan 8.150 nan 0.000 0.442 24 N N -3.620 115.056 118.700 -0.040 0.000 2.500 24 N HA 0.012 4.753 4.740 0.001 0.000 0.292 24 N C -0.451 175.036 175.510 -0.039 0.000 0.775 24 N CA 0.414 53.447 53.050 -0.028 0.000 1.052 24 N CB 0.520 38.999 38.487 -0.012 0.000 1.737 24 N HN 0.546 nan 8.380 nan 0.000 1.182 25 C N 0.073 119.338 119.300 -0.059 0.000 0.168 25 C HA -0.125 4.336 4.460 0.001 0.000 0.017 25 C C -2.019 172.950 174.990 -0.034 0.000 0.171 25 C CA -0.314 58.665 59.018 -0.066 0.000 0.499 25 C CB -1.783 25.916 27.740 -0.069 0.000 3.212 25 C HN 0.511 nan 8.230 nan 0.000 1.118 26 P HA 0.236 nan 4.420 nan 0.000 0.163 26 P C 0.936 178.229 177.300 -0.012 0.000 0.845 26 P CA 1.336 64.429 63.100 -0.011 0.000 0.872 26 P CB -0.027 31.673 31.700 0.000 0.000 0.807 27 M N -1.947 117.648 119.600 -0.008 0.000 2.514 27 M HA 0.353 4.834 4.480 0.001 0.000 0.258 27 M C -1.446 174.848 176.300 -0.009 0.000 1.159 27 M CA -0.149 55.147 55.300 -0.007 0.000 1.116 27 M CB -1.829 30.770 32.600 -0.001 0.000 1.333 27 M HN -0.062 nan 8.290 nan 0.000 0.487 28 P HA 0.479 nan 4.420 nan 0.000 0.293 28 P C -0.342 176.937 177.300 -0.036 0.000 1.304 28 P CA -0.353 62.737 63.100 -0.018 0.000 0.767 28 P CB 0.886 32.579 31.700 -0.013 0.000 1.247 29 L N -2.099 119.098 121.223 -0.045 0.000 2.619 29 L HA 0.087 4.428 4.340 0.001 0.000 0.533 29 L C -0.422 176.421 176.870 -0.044 0.000 1.002 29 L CA 1.158 55.965 54.840 -0.055 0.000 1.266 29 L CB -1.620 40.397 42.059 -0.070 0.000 1.549 29 L HN 1.114 nan 8.230 nan 0.000 0.778 30 A N 3.591 126.385 122.820 -0.044 0.000 2.302 30 A HA 0.081 4.401 4.320 0.001 0.000 0.634 30 A C -1.770 175.796 177.584 -0.030 0.000 0.278 30 A CA 0.042 52.056 52.037 -0.037 0.000 0.218 30 A CB -1.002 17.977 19.000 -0.034 0.000 3.675 30 A HN 1.048 nan 8.150 nan 0.000 0.507 31 P HA 0.427 nan 4.420 nan 0.000 0.252 31 P C 0.477 177.765 177.300 -0.020 0.000 1.694 31 P CA 0.943 64.029 63.100 -0.024 0.000 1.163 31 P CB -0.133 31.550 31.700 -0.029 0.000 1.934 32 A N 2.090 124.900 122.820 -0.017 0.000 2.406 32 A HA 0.171 4.492 4.320 0.001 0.000 0.243 32 A C 1.146 178.723 177.584 -0.010 0.000 1.082 32 A CA 0.607 52.635 52.037 -0.014 0.000 0.786 32 A CB -0.421 18.571 19.000 -0.013 0.000 1.029 32 A HN 0.497 nan 8.150 nan 0.000 0.495 33 D N -1.577 118.818 120.400 -0.009 0.000 2.837 33 D HA -0.219 4.422 4.640 0.001 0.000 0.195 33 D C 0.362 176.659 176.300 -0.005 0.000 1.033 33 D CA 2.086 56.083 54.000 -0.006 0.000 1.021 33 D CB -0.969 39.829 40.800 -0.003 0.000 1.101 33 D HN 1.025 nan 8.370 nan 0.000 0.431 34 K N -0.378 120.017 120.400 -0.008 0.000 3.419 34 K HA -0.229 4.092 4.320 0.001 0.000 0.272 34 K C -0.264 176.334 176.600 -0.004 0.000 0.973 34 K CA 1.242 57.524 56.287 -0.008 0.000 0.749 34 K CB -1.927 30.569 32.500 -0.007 0.000 1.403 34 K HN 0.636 nan 8.250 nan 0.000 0.456 35 N N 0.424 119.121 118.700 -0.004 0.000 2.461 35 N HA -0.028 4.712 4.740 0.001 0.000 0.188 35 N C -0.263 175.247 175.510 -0.000 0.000 1.134 35 N CA -0.188 52.862 53.050 0.000 0.000 0.878 35 N CB 0.274 38.761 38.487 0.000 0.000 0.972 35 N HN 0.243 nan 8.380 nan 0.000 0.456 36 K N 0.868 121.265 120.400 -0.006 0.000 2.180 36 K HA 0.174 4.494 4.320 0.001 0.000 0.251 36 K C 0.833 177.433 176.600 -0.000 0.000 1.014 36 K CA -0.165 56.116 56.287 -0.010 0.000 0.913 36 K CB 0.518 33.007 32.500 -0.018 0.000 1.008 36 K HN 0.003 nan 8.250 nan 0.000 0.490 37 R N 0.024 120.523 120.500 -0.001 0.000 4.010 37 R HA -0.231 4.110 4.340 0.001 0.000 0.409 37 R C 1.147 177.469 176.300 0.037 0.000 1.120 37 R CA 1.250 57.359 56.100 0.015 0.000 1.244 37 R CB -1.424 28.886 30.300 0.015 0.000 1.799 37 R HN 0.784 nan 8.270 nan 0.000 0.559 38 Q N 1.580 121.401 119.800 0.034 0.000 2.435 38 Q HA -0.075 4.266 4.340 0.001 0.000 0.207 38 Q C -0.373 175.679 176.000 0.086 0.000 0.956 38 Q CA 0.633 56.466 55.803 0.050 0.000 0.917 38 Q CB 0.054 28.813 28.738 0.036 0.000 0.997 38 Q HN 0.223 nan 8.270 nan 0.000 0.497 39 D N 1.955 122.410 120.400 0.092 0.000 2.344 39 D HA 0.082 4.722 4.640 0.001 0.000 0.253 39 D C -0.904 175.583 176.300 0.312 0.000 1.255 39 D CA 0.080 54.182 54.000 0.170 0.000 0.894 39 D CB 0.376 41.213 40.800 0.062 0.000 1.067 39 D HN 0.161 nan 8.370 nan 0.000 0.492 40 E N 1.820 122.217 120.200 0.328 0.000 2.339 40 E HA 0.491 4.841 4.350 0.001 0.000 0.262 40 E C -0.538 176.191 176.600 0.215 0.000 0.934 40 E CA -0.956 55.625 56.400 0.302 0.000 0.802 40 E CB 0.910 30.711 29.700 0.167 0.000 1.275 40 E HN 0.253 nan 8.360 nan 0.000 0.427 41 L N 1.756 122.950 121.223 -0.049 0.000 2.385 41 L HA 0.259 4.599 4.340 0.001 0.000 0.281 41 L C -0.213 176.640 176.870 -0.029 0.000 1.106 41 L CA -0.083 54.602 54.840 -0.259 0.000 0.856 41 L CB -0.188 41.632 42.059 -0.398 0.000 1.186 41 L HN 0.368 nan 8.230 nan 0.000 0.453 42 I N 3.728 124.324 120.570 0.043 0.000 2.441 42 I HA 0.126 4.297 4.170 0.001 0.000 0.287 42 I C -0.041 176.182 176.117 0.175 0.000 1.049 42 I CA -0.336 61.069 61.300 0.174 0.000 1.381 42 I CB 1.571 39.702 38.000 0.219 0.000 1.409 42 I HN 0.233 nan 8.210 nan 0.000 0.523 43 V N 8.199 128.261 119.914 0.246 0.000 2.407 43 V HA 0.273 4.393 4.120 0.001 0.000 0.278 43 V C 0.070 176.373 176.094 0.347 0.000 1.037 43 V CA -0.443 61.992 62.300 0.226 0.000 0.900 43 V CB 1.337 33.251 31.823 0.151 0.000 0.983 43 V HN 0.443 nan 8.190 nan 0.000 0.459 44 L N 4.924 126.344 121.223 0.329 0.000 2.337 44 L HA 0.438 4.778 4.340 0.001 0.000 0.269 44 L C 0.190 177.214 176.870 0.256 0.000 1.018 44 L CA -0.341 54.718 54.840 0.364 0.000 0.876 44 L CB 0.966 43.236 42.059 0.352 0.000 1.236 44 L HN 0.517 nan 8.230 nan 0.000 0.436 45 N N 2.850 121.675 118.700 0.208 0.000 2.399 45 N HA 0.145 4.886 4.740 0.001 0.000 0.259 45 N C -0.939 174.510 175.510 -0.102 0.000 1.160 45 N CA -0.059 53.057 53.050 0.109 0.000 0.946 45 N CB 1.020 39.632 38.487 0.208 0.000 1.156 45 N HN 0.195 nan 8.380 nan 0.000 0.489 46 V N 3.031 122.892 119.914 -0.089 0.000 2.293 46 V HA 0.244 4.365 4.120 0.001 0.000 0.275 46 V C 0.933 176.937 176.094 -0.150 0.000 1.021 46 V CA -0.659 61.496 62.300 -0.242 0.000 0.815 46 V CB 0.467 32.040 31.823 -0.417 0.000 1.025 46 V HN 0.841 nan 8.190 nan 0.000 0.448 47 S N 4.031 119.546 115.700 -0.309 0.000 3.635 47 S HA -0.207 4.264 4.470 0.001 0.000 0.328 47 S C 1.465 176.091 174.600 0.044 0.000 1.135 47 S CA 1.415 59.564 58.200 -0.085 0.000 0.942 47 S CB -1.194 61.995 63.200 -0.018 0.000 0.930 47 S HN 2.477 nan 8.310 nan 0.000 0.512 48 G N 0.274 109.126 108.800 0.086 0.000 2.317 48 G HA2 -0.322 3.639 3.960 0.001 0.000 0.227 48 G HA3 -0.322 3.639 3.960 0.001 0.000 0.227 48 G C -0.037 174.891 174.900 0.047 0.000 1.042 48 G CA 0.477 45.647 45.100 0.118 0.000 0.623 48 G HN 0.985 nan 8.290 nan 0.000 0.509 49 R N 1.651 122.157 120.500 0.011 0.000 2.343 49 R HA 0.377 4.718 4.340 0.001 0.000 0.326 49 R C 0.131 176.371 176.300 -0.099 0.000 1.055 49 R CA -0.463 55.586 56.100 -0.085 0.000 0.961 49 R CB 0.207 30.439 30.300 -0.113 0.000 0.978 49 R HN 0.091 nan 8.270 nan 0.000 0.443 50 R N 5.252 125.680 120.500 -0.119 0.000 2.272 50 R HA 0.092 4.433 4.340 0.001 0.000 0.334 50 R C -0.702 175.527 176.300 -0.118 0.000 1.117 50 R CA 0.041 56.118 56.100 -0.039 0.000 0.966 50 R CB -0.018 30.274 30.300 -0.014 0.000 1.049 50 R HN 0.415 nan 8.270 nan 0.000 0.477 51 F N 1.165 121.149 119.950 0.057 0.000 2.375 51 F HA 0.254 4.781 4.527 0.001 0.000 0.333 51 F C 0.974 176.828 175.800 0.090 0.000 1.104 51 F CA -0.046 58.018 58.000 0.107 0.000 1.149 51 F CB 1.159 40.303 39.000 0.239 0.000 1.190 51 F HN 0.203 nan 8.300 nan 0.000 0.533 52 Q N 1.671 121.610 119.800 0.231 0.000 2.304 52 Q HA 0.475 4.816 4.340 0.001 0.000 0.270 52 Q C -1.091 174.927 176.000 0.030 0.000 1.035 52 Q CA -0.504 55.350 55.803 0.086 0.000 0.781 52 Q CB 2.292 31.020 28.738 -0.016 0.000 1.261 52 Q HN 0.755 nan 8.270 nan 0.000 0.444 53 T N 1.696 116.238 114.554 -0.020 0.000 2.883 53 T HA 0.532 4.882 4.350 0.001 0.000 0.301 53 T C -1.593 173.038 174.700 -0.115 0.000 1.158 53 T CA -0.410 61.656 62.100 -0.058 0.000 1.007 53 T CB 0.656 69.548 68.868 0.040 0.000 1.186 53 T HN 0.513 nan 8.240 nan 0.000 0.499 54 W N 3.194 124.528 121.300 0.058 0.000 2.190 54 W HA 0.351 5.011 4.660 0.001 0.000 0.330 54 W C 1.824 178.360 176.519 0.028 0.000 1.299 54 W CA -0.576 56.797 57.345 0.047 0.000 1.215 54 W CB 0.616 30.100 29.460 0.040 0.000 1.147 54 W HN 0.783 nan 8.180 nan 0.000 0.563 55 R N -0.150 120.525 120.500 0.291 0.000 2.189 55 R HA -0.121 4.220 4.340 0.001 0.000 0.223 55 R C 1.328 177.697 176.300 0.115 0.000 1.092 55 R CA 2.078 58.272 56.100 0.156 0.000 0.989 55 R CB -1.019 29.371 30.300 0.150 0.000 0.876 55 R HN 0.433 nan 8.270 nan 0.000 0.457 56 T N -0.488 114.156 114.554 0.149 0.000 2.915 56 T HA -0.070 4.280 4.350 0.001 0.000 0.269 56 T C 1.503 176.245 174.700 0.070 0.000 1.071 56 T CA 1.670 63.820 62.100 0.085 0.000 1.132 56 T CB -0.351 68.552 68.868 0.058 0.000 0.878 56 T HN 0.369 nan 8.240 nan 0.000 0.479 57 T N 2.510 117.131 114.554 0.111 0.000 2.821 57 T HA 0.102 4.452 4.350 0.001 0.000 0.267 57 T C 1.880 176.598 174.700 0.030 0.000 1.046 57 T CA 0.756 62.913 62.100 0.096 0.000 1.139 57 T CB -0.347 68.605 68.868 0.141 0.000 0.871 57 T HN 0.312 nan 8.240 nan 0.000 0.454 58 L N 0.641 121.809 121.223 -0.092 0.000 2.240 58 L HA 0.059 4.400 4.340 0.001 0.000 0.211 58 L C 2.630 179.470 176.870 -0.050 0.000 1.106 58 L CA 0.883 55.544 54.840 -0.299 0.000 0.793 58 L CB -0.376 41.504 42.059 -0.297 0.000 0.927 58 L HN 0.192 nan 8.230 nan 0.000 0.446 59 E N 0.381 120.589 120.200 0.014 0.000 2.347 59 E HA -0.129 4.222 4.350 0.001 0.000 0.196 59 E C 2.188 178.804 176.600 0.027 0.000 1.008 59 E CA 0.539 56.961 56.400 0.036 0.000 0.852 59 E CB 0.097 29.811 29.700 0.024 0.000 0.783 59 E HN 0.142 nan 8.360 nan 0.000 0.505 60 R N -0.377 120.132 120.500 0.014 0.000 2.113 60 R HA -0.180 4.161 4.340 0.001 0.000 0.244 60 R C 0.291 176.370 176.300 -0.368 0.000 1.142 60 R CA 1.323 57.306 56.100 -0.194 0.000 0.953 60 R CB -0.621 29.541 30.300 -0.229 0.000 0.860 60 R HN 0.299 nan 8.270 nan 0.000 0.438 61 Y N 0.571 120.951 120.300 0.133 0.000 2.919 61 Y HA 0.242 4.792 4.550 0.001 0.000 0.341 61 Y C -1.503 174.492 175.900 0.159 0.000 1.045 61 Y CA -2.211 55.951 58.100 0.103 0.000 1.218 61 Y CB 1.375 39.852 38.460 0.029 0.000 1.137 61 Y HN 0.027 nan 8.280 nan 0.000 0.577 62 P HA -0.154 nan 4.420 nan 0.000 0.226 62 P C 0.568 177.959 177.300 0.153 0.000 1.153 62 P CA 1.230 64.418 63.100 0.147 0.000 0.777 62 P CB 0.580 32.331 31.700 0.085 0.000 0.794 63 D N 0.736 121.236 120.400 0.167 0.000 2.690 63 D HA 0.074 4.715 4.640 0.001 0.000 0.236 63 D C 0.181 176.560 176.300 0.131 0.000 1.218 63 D CA 0.269 54.346 54.000 0.128 0.000 0.829 63 D CB 0.034 40.898 40.800 0.106 0.000 1.009 63 D HN 0.223 nan 8.370 nan 0.000 0.482 64 T N -3.899 110.757 114.554 0.170 0.000 2.804 64 T HA 0.261 4.611 4.350 0.001 0.000 0.290 64 T C 1.258 176.056 174.700 0.164 0.000 1.099 64 T CA -0.747 61.452 62.100 0.164 0.000 1.011 64 T CB 1.320 70.330 68.868 0.237 0.000 1.291 64 T HN -0.057 nan 8.240 nan 0.000 0.523 65 L N 0.055 121.366 121.223 0.148 0.000 1.994 65 L HA 0.107 4.447 4.340 0.001 0.000 0.208 65 L C 2.210 179.188 176.870 0.180 0.000 1.071 65 L CA 1.401 56.330 54.840 0.148 0.000 0.745 65 L CB -0.542 41.557 42.059 0.066 0.000 0.892 65 L HN 0.672 nan 8.230 nan 0.000 0.431 66 L N -0.735 120.581 121.223 0.154 0.000 2.376 66 L HA -0.021 4.320 4.340 0.001 0.000 0.219 66 L C 2.424 179.290 176.870 -0.007 0.000 1.133 66 L CA 0.699 55.546 54.840 0.011 0.000 0.816 66 L CB -0.829 41.109 42.059 -0.203 0.000 0.933 66 L HN 0.383 nan 8.230 nan 0.000 0.449 67 G N -0.414 108.472 108.800 0.143 0.000 2.408 67 G HA2 -0.107 3.853 3.960 0.001 0.000 0.213 67 G HA3 -0.107 3.853 3.960 0.001 0.000 0.213 67 G C 0.992 175.965 174.900 0.121 0.000 1.177 67 G CA 0.620 45.820 45.100 0.167 0.000 0.802 67 G HN 0.439 nan 8.290 nan 0.000 0.533 68 S N -0.182 115.599 115.700 0.136 0.000 2.646 68 S HA 0.327 4.798 4.470 0.001 0.000 0.273 68 S C 1.346 176.030 174.600 0.140 0.000 1.168 68 S CA 0.604 58.880 58.200 0.126 0.000 1.013 68 S CB 0.818 64.096 63.200 0.130 0.000 1.098 68 S HN 0.334 nan 8.310 nan 0.000 0.544 69 T N -2.850 111.791 114.554 0.145 0.000 3.317 69 T HA 0.190 4.541 4.350 0.001 0.000 0.250 69 T C 1.019 175.876 174.700 0.262 0.000 1.106 69 T CA 0.408 62.602 62.100 0.157 0.000 0.986 69 T CB -0.512 68.418 68.868 0.104 0.000 1.010 69 T HN 0.720 nan 8.240 nan 0.000 0.560 70 E N 2.065 122.458 120.200 0.321 0.000 2.152 70 E HA -0.141 4.210 4.350 0.001 0.000 0.192 70 E C 2.104 179.098 176.600 0.657 0.000 0.983 70 E CA 0.862 57.552 56.400 0.484 0.000 0.818 70 E CB -0.039 29.852 29.700 0.318 0.000 0.758 70 E HN 0.798 nan 8.360 nan 0.000 0.467 71 K N 0.314 121.031 120.400 0.529 0.000 2.280 71 K HA -0.123 4.197 4.320 0.001 0.000 0.202 71 K C 1.416 178.482 176.600 0.777 0.000 1.047 71 K CA 1.095 57.789 56.287 0.678 0.000 0.942 71 K CB 0.041 32.715 32.500 0.290 0.000 0.739 71 K HN -0.010 nan 8.250 nan 0.000 0.457 72 E N 0.616 121.122 120.200 0.510 0.000 2.409 72 E HA -0.094 4.256 4.350 0.001 0.000 0.198 72 E C 1.362 178.035 176.600 0.121 0.000 1.024 72 E CA 0.753 57.333 56.400 0.299 0.000 0.861 72 E CB -0.221 29.494 29.700 0.024 0.000 0.788 72 E HN 0.446 nan 8.360 nan 0.000 0.521 73 F N -0.774 119.269 119.950 0.154 0.000 2.558 73 F HA -0.015 4.513 4.527 0.001 0.000 0.298 73 F C 1.427 177.043 175.800 -0.307 0.000 1.119 73 F CA 0.600 58.516 58.000 -0.140 0.000 1.451 73 F CB -0.027 38.766 39.000 -0.346 0.000 1.091 73 F HN -0.030 nan 8.300 nan 0.000 0.563 74 F N -2.331 117.813 119.950 0.323 0.000 2.695 74 F HA 0.158 4.686 4.527 0.001 0.000 0.303 74 F C 0.618 176.473 175.800 0.092 0.000 1.091 74 F CA -0.595 57.475 58.000 0.117 0.000 1.300 74 F CB -0.357 38.523 39.000 -0.201 0.000 1.071 74 F HN -0.269 nan 8.300 nan 0.000 0.578 75 F N 2.460 122.487 119.950 0.130 0.000 2.443 75 F HA 0.185 4.713 4.527 0.001 0.000 0.353 75 F C 0.353 176.076 175.800 -0.127 0.000 1.101 75 F CA -0.455 57.442 58.000 -0.171 0.000 1.226 75 F CB 0.294 39.093 39.000 -0.335 0.000 1.140 75 F HN -0.094 nan 8.300 nan 0.000 0.557 76 N N 4.722 122.903 118.700 -0.865 0.000 2.446 76 N HA 0.066 4.807 4.740 0.001 0.000 0.265 76 N C 0.368 175.373 175.510 -0.840 0.000 0.975 76 N CA -0.310 52.382 53.050 -0.597 0.000 0.928 76 N CB 1.265 39.526 38.487 -0.377 0.000 1.160 76 N HN 0.760 nan 8.380 nan 0.000 0.495 77 E N 2.812 122.783 120.200 -0.381 0.000 2.204 77 E HA -0.119 4.232 4.350 0.001 0.000 0.194 77 E C 0.273 176.782 176.600 -0.152 0.000 0.989 77 E CA 1.550 57.865 56.400 -0.142 0.000 0.824 77 E CB 0.249 29.985 29.700 0.060 0.000 0.756 77 E HN 0.661 nan 8.360 nan 0.000 0.477 78 D N -1.557 118.740 120.400 -0.173 0.000 2.224 78 D HA -0.084 4.556 4.640 0.001 0.000 0.205 78 D C 1.369 177.585 176.300 -0.139 0.000 0.965 78 D CA 1.704 55.628 54.000 -0.127 0.000 0.852 78 D CB 0.021 40.752 40.800 -0.114 0.000 0.947 78 D HN 0.310 nan 8.370 nan 0.000 0.494 79 T N -3.083 111.346 114.554 -0.209 0.000 3.040 79 T HA 0.203 4.554 4.350 0.001 0.000 0.266 79 T C 0.713 175.292 174.700 -0.201 0.000 1.005 79 T CA -0.478 61.518 62.100 -0.174 0.000 0.906 79 T CB 0.197 68.969 68.868 -0.160 0.000 1.082 79 T HN -0.176 nan 8.240 nan 0.000 0.531 80 K N 2.289 122.502 120.400 -0.312 0.000 3.278 80 K HA -0.203 4.118 4.320 0.001 0.000 0.270 80 K C -0.354 176.085 176.600 -0.268 0.000 0.955 80 K CA 1.219 57.346 56.287 -0.267 0.000 0.723 80 K CB -1.790 30.715 32.500 0.009 0.000 1.382 80 K HN 0.918 nan 8.250 nan 0.000 0.461 81 E N -1.040 118.804 120.200 -0.593 0.000 2.407 81 E HA 0.272 4.622 4.350 0.001 0.000 0.279 81 E C -1.092 175.283 176.600 -0.376 0.000 1.012 81 E CA -1.183 55.058 56.400 -0.265 0.000 0.800 81 E CB 0.622 30.305 29.700 -0.027 0.000 1.276 81 E HN 0.061 nan 8.360 nan 0.000 0.452 82 Y N 1.093 121.457 120.300 0.107 0.000 2.393 82 Y HA 0.349 4.900 4.550 0.001 0.000 0.338 82 Y C -0.466 175.388 175.900 -0.077 0.000 1.029 82 Y CA -0.499 57.637 58.100 0.061 0.000 1.239 82 Y CB 0.613 39.200 38.460 0.211 0.000 1.170 82 Y HN 0.444 nan 8.280 nan 0.000 0.515 83 F N 4.804 124.634 119.950 -0.201 0.000 2.427 83 F HA 0.614 5.142 4.527 0.001 0.000 0.346 83 F C -1.599 173.991 175.800 -0.350 0.000 1.120 83 F CA -1.453 56.446 58.000 -0.168 0.000 1.033 83 F CB 0.458 39.410 39.000 -0.080 0.000 1.126 83 F HN 0.255 nan 8.300 nan 0.000 0.462 84 F N 4.464 124.078 119.950 -0.560 0.000 2.460 84 F HA 0.221 4.748 4.527 0.001 0.000 0.341 84 F C 0.293 175.708 175.800 -0.641 0.000 1.130 84 F CA -0.961 56.801 58.000 -0.396 0.000 0.962 84 F CB 1.228 40.033 39.000 -0.324 0.000 1.171 84 F HN 0.360 nan 8.300 nan 0.000 0.436 85 D N 3.207 123.544 120.400 -0.106 0.000 3.008 85 D HA 0.094 4.735 4.640 0.001 0.000 0.242 85 D C 0.189 176.429 176.300 -0.099 0.000 1.222 85 D CA 0.254 54.241 54.000 -0.023 0.000 0.883 85 D CB -0.040 40.891 40.800 0.218 0.000 1.110 85 D HN 0.226 nan 8.370 nan 0.000 0.455 86 R N -0.012 120.383 120.500 -0.176 0.000 2.923 86 R HA 0.329 4.670 4.340 0.001 0.000 0.252 86 R C -0.496 175.755 176.300 -0.083 0.000 1.130 86 R CA -0.909 55.070 56.100 -0.201 0.000 1.043 86 R CB -0.016 30.068 30.300 -0.360 0.000 1.205 86 R HN 0.083 nan 8.270 nan 0.000 0.495 87 D N 1.999 122.382 120.400 -0.028 0.000 2.450 87 D HA 0.047 4.688 4.640 0.001 0.000 0.247 87 D C -1.262 175.099 176.300 0.101 0.000 1.162 87 D CA -1.160 52.869 54.000 0.048 0.000 0.879 87 D CB 0.947 41.791 40.800 0.074 0.000 1.163 87 D HN 0.087 nan 8.370 nan 0.000 0.472 88 P HA -0.110 nan 4.420 nan 0.000 0.222 88 P C 0.935 178.441 177.300 0.344 0.000 1.153 88 P CA 0.649 63.906 63.100 0.261 0.000 0.798 88 P CB 0.434 32.280 31.700 0.243 0.000 0.796 89 E N 0.473 120.823 120.200 0.250 0.000 2.046 89 E HA -0.083 4.267 4.350 0.001 0.000 0.190 89 E C 1.917 178.655 176.600 0.230 0.000 0.982 89 E CA 0.941 57.498 56.400 0.261 0.000 0.800 89 E CB -1.119 28.729 29.700 0.246 0.000 0.756 89 E HN -0.082 nan 8.360 nan 0.000 0.449 90 V N 0.901 120.929 119.914 0.190 0.000 2.809 90 V HA -0.121 4.000 4.120 0.001 0.000 0.256 90 V C 1.960 178.097 176.094 0.073 0.000 1.080 90 V CA 1.372 63.767 62.300 0.158 0.000 1.102 90 V CB -0.612 31.316 31.823 0.175 0.000 0.705 90 V HN 0.287 nan 8.190 nan 0.000 0.475 91 F N 1.293 121.169 119.950 -0.123 0.000 2.234 91 F HA -0.113 4.414 4.527 0.001 0.000 0.299 91 F C 2.524 178.058 175.800 -0.444 0.000 1.087 91 F CA 1.692 59.447 58.000 -0.408 0.000 1.340 91 F CB -0.234 38.434 39.000 -0.554 0.000 1.031 91 F HN -0.050 nan 8.300 nan 0.000 0.500 92 R N -0.339 120.058 120.500 -0.172 0.000 2.103 92 R HA -0.220 4.121 4.340 0.001 0.000 0.242 92 R C 2.202 178.438 176.300 -0.106 0.000 1.142 92 R CA 2.089 58.148 56.100 -0.069 0.000 0.960 92 R CB -1.030 29.410 30.300 0.233 0.000 0.858 92 R HN 0.434 nan 8.270 nan 0.000 0.439 93 C N -0.522 118.745 119.300 -0.055 0.000 2.446 93 C HA -0.010 4.451 4.460 0.001 0.000 0.277 93 C C 2.663 177.596 174.990 -0.094 0.000 1.275 93 C CA 0.314 59.335 59.018 0.004 0.000 1.727 93 C CB -0.536 27.278 27.740 0.123 0.000 2.010 93 C HN 0.344 nan 8.230 nan 0.000 0.486 94 V N 0.814 120.553 119.914 -0.291 0.000 2.343 94 V HA -0.179 3.942 4.120 0.001 0.000 0.247 94 V C 2.359 178.258 176.094 -0.326 0.000 1.051 94 V CA 1.795 63.860 62.300 -0.393 0.000 1.036 94 V CB -0.681 30.718 31.823 -0.706 0.000 0.654 94 V HN 0.479 nan 8.190 nan 0.000 0.451 95 L N 0.645 121.496 121.223 -0.619 0.000 2.056 95 L HA -0.085 4.256 4.340 0.001 0.000 0.207 95 L C 2.015 178.864 176.870 -0.034 0.000 1.078 95 L CA 1.896 56.493 54.840 -0.405 0.000 0.749 95 L CB -1.043 40.613 42.059 -0.672 0.000 0.901 95 L HN 0.290 nan 8.230 nan 0.000 0.433 96 N N -1.203 117.479 118.700 -0.030 0.000 2.348 96 N HA -0.235 4.506 4.740 0.001 0.000 0.185 96 N C 1.578 177.161 175.510 0.121 0.000 1.019 96 N CA 1.230 54.327 53.050 0.078 0.000 0.880 96 N CB -0.398 38.155 38.487 0.109 0.000 0.965 96 N HN 0.452 nan 8.380 nan 0.000 0.437 97 F N 0.033 119.933 119.950 -0.083 0.000 2.186 97 F HA -0.131 4.396 4.527 0.001 0.000 0.299 97 F C 1.409 177.120 175.800 -0.149 0.000 1.090 97 F CA 1.240 59.117 58.000 -0.205 0.000 1.307 97 F CB -0.536 38.208 39.000 -0.427 0.000 1.019 97 F HN 0.075 nan 8.300 nan 0.000 0.489 98 Y N 0.023 120.190 120.300 -0.221 0.000 2.352 98 Y HA -0.072 4.479 4.550 0.001 0.000 0.292 98 Y C 2.524 178.377 175.900 -0.078 0.000 1.136 98 Y CA 1.335 59.348 58.100 -0.145 0.000 1.227 98 Y CB -0.351 38.077 38.460 -0.054 0.000 0.991 98 Y HN -0.027 nan 8.280 nan 0.000 0.545 99 R N -0.636 119.923 120.500 0.097 0.000 2.048 99 R HA -0.060 4.280 4.340 0.001 0.000 0.221 99 R C 2.458 178.787 176.300 0.049 0.000 1.174 99 R CA 1.803 57.954 56.100 0.086 0.000 0.971 99 R CB -0.786 29.577 30.300 0.105 0.000 0.863 99 R HN 0.329 nan 8.270 nan 0.000 0.439 100 T N -2.861 111.727 114.554 0.057 0.000 2.904 100 T HA 0.101 4.451 4.350 0.001 0.000 0.267 100 T C 1.632 176.346 174.700 0.023 0.000 1.059 100 T CA 1.059 63.202 62.100 0.071 0.000 1.137 100 T CB 0.157 69.124 68.868 0.164 0.000 0.879 100 T HN 0.473 nan 8.240 nan 0.000 0.467 101 G N 1.770 110.538 108.800 -0.053 0.000 2.232 101 G HA2 -0.183 3.777 3.960 0.001 0.000 0.226 101 G HA3 -0.183 3.777 3.960 0.001 0.000 0.226 101 G C 0.025 174.923 174.900 -0.003 0.000 0.996 101 G CA 0.084 45.140 45.100 -0.074 0.000 0.626 101 G HN 0.882 nan 8.290 nan 0.000 0.509 102 K N 0.417 120.844 120.400 0.045 0.000 2.292 102 K HA 0.758 5.078 4.320 0.001 0.000 0.257 102 K C -0.920 175.657 176.600 -0.038 0.000 0.940 102 K CA -1.215 55.075 56.287 0.006 0.000 0.811 102 K CB 2.950 35.350 32.500 -0.167 0.000 1.120 102 K HN 0.335 nan 8.250 nan 0.000 0.428 103 L N 3.793 124.974 121.223 -0.070 0.000 2.313 103 L HA 0.194 4.535 4.340 0.001 0.000 0.282 103 L C -0.545 176.165 176.870 -0.266 0.000 1.092 103 L CA 0.226 54.942 54.840 -0.206 0.000 0.831 103 L CB 0.007 41.768 42.059 -0.497 0.000 1.159 103 L HN 0.514 nan 8.230 nan 0.000 0.442 104 H N 4.535 123.635 119.070 0.050 0.000 2.459 104 H HA 0.160 4.716 4.556 0.001 0.000 0.332 104 H C -1.312 174.034 175.328 0.030 0.000 1.094 104 H CA -0.427 55.647 56.048 0.043 0.000 1.224 104 H CB 1.345 31.124 29.762 0.029 0.000 1.449 104 H HN 0.597 nan 8.280 nan 0.000 0.484 105 Y N 5.734 125.987 120.300 -0.077 0.000 2.383 105 Y HA 0.224 4.774 4.550 0.001 0.000 0.344 105 Y C -2.275 173.436 175.900 -0.315 0.000 0.986 105 Y CA -2.610 55.236 58.100 -0.424 0.000 1.175 105 Y CB 0.828 39.043 38.460 -0.408 0.000 1.152 105 Y HN 0.383 nan 8.280 nan 0.000 0.511 106 P HA 0.139 nan 4.420 nan 0.000 0.276 106 P C 0.310 176.833 177.300 -1.296 0.000 1.253 106 P CA -0.046 62.491 63.100 -0.940 0.000 0.766 106 P CB 1.193 32.279 31.700 -1.023 0.000 0.845 107 R N 3.061 123.166 120.500 -0.660 0.000 2.120 107 R HA -0.183 4.157 4.340 0.001 0.000 0.234 107 R C 1.810 177.944 176.300 -0.277 0.000 1.123 107 R CA 1.703 57.579 56.100 -0.373 0.000 0.975 107 R CB -0.418 29.832 30.300 -0.084 0.000 0.866 107 R HN 0.592 nan 8.270 nan 0.000 0.446 108 Y N -0.334 119.838 120.300 -0.212 0.000 2.395 108 Y HA 0.191 4.741 4.550 0.001 0.000 0.293 108 Y C 0.507 176.346 175.900 -0.101 0.000 1.123 108 Y CA -0.297 57.733 58.100 -0.117 0.000 1.227 108 Y CB -0.325 38.086 38.460 -0.083 0.000 1.012 108 Y HN -0.196 nan 8.280 nan 0.000 0.552 109 E N 0.876 120.690 120.200 -0.643 0.000 2.374 109 E HA 0.057 4.407 4.350 0.001 0.000 0.260 109 E C -0.425 176.124 176.600 -0.085 0.000 1.101 109 E CA -0.462 55.740 56.400 -0.330 0.000 0.907 109 E CB 1.361 30.790 29.700 -0.451 0.000 1.014 109 E HN 0.374 nan 8.360 nan 0.000 0.427 110 C N 3.871 123.203 119.300 0.054 0.000 2.536 110 C HA 0.155 4.616 4.460 0.001 0.000 0.396 110 C C 2.356 177.479 174.990 0.221 0.000 1.279 110 C CA -0.827 58.263 59.018 0.121 0.000 2.148 110 C CB -0.918 26.877 27.740 0.092 0.000 2.584 110 C HN 0.708 nan 8.230 nan 0.000 0.579 111 I N 3.844 124.528 120.570 0.190 0.000 2.361 111 I HA -0.046 4.124 4.170 0.001 0.000 0.251 111 I C 1.995 178.223 176.117 0.184 0.000 1.133 111 I CA 1.933 63.334 61.300 0.168 0.000 1.413 111 I CB -1.992 35.944 38.000 -0.106 0.000 1.073 111 I HN 0.729 nan 8.210 nan 0.000 0.424 112 S N 1.313 117.081 115.700 0.114 0.000 2.345 112 S HA 0.040 4.511 4.470 0.001 0.000 0.219 112 S C 2.298 176.965 174.600 0.112 0.000 1.031 112 S CA 1.474 59.727 58.200 0.088 0.000 0.984 112 S CB -0.375 62.856 63.200 0.052 0.000 0.874 112 S HN 0.684 nan 8.310 nan 0.000 0.451 113 A N 0.053 122.949 122.820 0.126 0.000 1.940 113 A HA -0.107 4.213 4.320 0.001 0.000 0.219 113 A C 2.039 179.722 177.584 0.166 0.000 1.176 113 A CA 1.848 53.958 52.037 0.123 0.000 0.631 113 A CB -1.130 17.940 19.000 0.117 0.000 0.814 113 A HN 0.758 nan 8.150 nan 0.000 0.446 114 Y N 0.887 121.252 120.300 0.108 0.000 2.200 114 Y HA -0.158 4.393 4.550 0.001 0.000 0.290 114 Y C 1.730 177.697 175.900 0.112 0.000 1.137 114 Y CA 1.894 60.075 58.100 0.135 0.000 1.163 114 Y CB -0.149 38.473 38.460 0.270 0.000 0.988 114 Y HN 0.340 nan 8.280 nan 0.000 0.518 115 D N -0.073 120.402 120.400 0.126 0.000 2.178 115 D HA -0.132 4.509 4.640 0.001 0.000 0.202 115 D C 1.599 177.884 176.300 -0.025 0.000 0.974 115 D CA 1.458 55.471 54.000 0.023 0.000 0.841 115 D CB -0.277 40.586 40.800 0.106 0.000 0.953 115 D HN 0.399 nan 8.370 nan 0.000 0.478 116 D N 0.329 120.736 120.400 0.012 0.000 2.144 116 D HA -0.092 4.548 4.640 0.001 0.000 0.200 116 D C 1.924 178.221 176.300 -0.006 0.000 0.978 116 D CA 0.740 54.745 54.000 0.009 0.000 0.833 116 D CB 0.041 40.854 40.800 0.021 0.000 0.961 116 D HN 0.160 nan 8.370 nan 0.000 0.470 117 E N 0.085 120.271 120.200 -0.023 0.000 2.112 117 E HA -0.016 4.334 4.350 0.001 0.000 0.190 117 E C 2.393 179.023 176.600 0.049 0.000 0.979 117 E CA 0.147 56.551 56.400 0.006 0.000 0.814 117 E CB -0.107 29.632 29.700 0.066 0.000 0.762 117 E HN 0.351 nan 8.360 nan 0.000 0.460 118 L N 0.508 121.661 121.223 -0.117 0.000 2.093 118 L HA -0.117 4.224 4.340 0.001 0.000 0.208 118 L C 2.449 179.278 176.870 -0.069 0.000 1.085 118 L CA 1.025 55.772 54.840 -0.155 0.000 0.755 118 L CB -0.431 41.410 42.059 -0.365 0.000 0.904 118 L HN 0.056 nan 8.230 nan 0.000 0.435 119 A N -0.533 122.256 122.820 -0.052 0.000 1.969 119 A HA -0.229 4.092 4.320 0.001 0.000 0.218 119 A C 2.114 179.681 177.584 -0.028 0.000 1.169 119 A CA 1.060 53.076 52.037 -0.035 0.000 0.635 119 A CB -0.621 18.369 19.000 -0.016 0.000 0.810 119 A HN 0.402 nan 8.150 nan 0.000 0.445 120 F N -0.636 119.198 119.950 -0.194 0.000 2.113 120 F HA -0.138 4.390 4.527 0.001 0.000 0.297 120 F C 1.795 177.392 175.800 -0.338 0.000 1.103 120 F CA 1.604 59.413 58.000 -0.318 0.000 1.248 120 F CB -0.165 38.510 39.000 -0.543 0.000 0.999 120 F HN 0.283 nan 8.300 nan 0.000 0.475 121 Y N 0.478 120.796 120.300 0.030 0.000 2.529 121 Y HA 0.266 4.817 4.550 0.001 0.000 0.290 121 Y C 1.827 177.674 175.900 -0.088 0.000 1.177 121 Y CA 0.328 58.388 58.100 -0.067 0.000 1.305 121 Y CB -0.475 37.981 38.460 -0.007 0.000 1.047 121 Y HN 0.236 nan 8.280 nan 0.000 0.522 122 G N 0.710 109.506 108.800 -0.005 0.000 2.147 122 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 122 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 122 G C -0.239 174.627 174.900 -0.056 0.000 1.005 122 G CA -0.054 45.026 45.100 -0.032 0.000 0.713 122 G HN 0.251 nan 8.290 nan 0.000 0.515 123 I N 0.656 121.160 120.570 -0.110 0.000 2.331 123 I HA 0.449 4.620 4.170 0.001 0.000 0.292 123 I C 0.903 176.861 176.117 -0.265 0.000 0.998 123 I CA -0.716 60.427 61.300 -0.261 0.000 1.267 123 I CB 1.320 39.049 38.000 -0.451 0.000 1.386 123 I HN 0.061 nan 8.210 nan 0.000 0.476 124 L N 8.384 129.451 121.223 -0.260 0.000 2.371 124 L HA 0.277 4.617 4.340 0.001 0.000 0.272 124 L C -1.399 175.309 176.870 -0.269 0.000 1.124 124 L CA -1.319 53.395 54.840 -0.209 0.000 0.816 124 L CB 0.533 42.504 42.059 -0.146 0.000 1.129 124 L HN 0.452 nan 8.230 nan 0.000 0.448 125 P HA -0.054 nan 4.420 nan 0.000 0.237 125 P C 0.599 177.771 177.300 -0.213 0.000 1.178 125 P CA 0.486 63.427 63.100 -0.266 0.000 0.766 125 P CB 0.274 31.888 31.700 -0.144 0.000 0.876 126 E N -0.689 119.423 120.200 -0.146 0.000 2.516 126 E HA -0.021 4.329 4.350 0.001 0.000 0.199 126 E C 1.451 177.955 176.600 -0.160 0.000 1.069 126 E CA 0.518 56.851 56.400 -0.111 0.000 0.876 126 E CB -0.542 29.110 29.700 -0.080 0.000 0.843 126 E HN 0.252 nan 8.360 nan 0.000 0.530 127 I N 0.054 120.485 120.570 -0.231 0.000 3.783 127 I HA 0.070 4.241 4.170 0.001 0.000 0.310 127 I C 0.663 176.631 176.117 -0.249 0.000 1.274 127 I CA 0.023 61.172 61.300 -0.251 0.000 1.294 127 I CB -0.566 37.201 38.000 -0.387 0.000 1.051 127 I HN 0.020 nan 8.210 nan 0.000 0.435 128 I N 2.596 123.011 120.570 -0.259 0.000 2.828 128 I HA -0.056 4.114 4.170 0.001 0.000 0.292 128 I C 1.427 177.476 176.117 -0.114 0.000 1.206 128 I CA 0.254 61.433 61.300 -0.203 0.000 1.420 128 I CB -0.018 37.846 38.000 -0.226 0.000 1.368 128 I HN 0.129 nan 8.210 nan 0.000 0.556 129 G N 4.752 113.477 108.800 -0.125 0.000 2.630 129 G HA2 -0.059 3.902 3.960 0.001 0.000 0.236 129 G HA3 -0.059 3.902 3.960 0.001 0.000 0.236 129 G C 0.671 175.578 174.900 0.013 0.000 1.248 129 G CA -0.473 44.580 45.100 -0.079 0.000 0.844 129 G HN 0.734 nan 8.290 nan 0.000 0.588 130 D N -0.093 120.312 120.400 0.008 0.000 2.309 130 D HA -0.167 4.474 4.640 0.001 0.000 0.212 130 D C 2.575 178.945 176.300 0.116 0.000 0.968 130 D CA 1.450 55.494 54.000 0.073 0.000 0.882 130 D CB -0.367 40.447 40.800 0.023 0.000 0.918 130 D HN 0.497 nan 8.370 nan 0.000 0.503 131 C N 0.528 119.885 119.300 0.095 0.000 2.411 131 C HA -0.067 4.394 4.460 0.001 0.000 0.279 131 C C 2.119 177.196 174.990 0.144 0.000 1.288 131 C CA 0.427 59.519 59.018 0.122 0.000 1.764 131 C CB -1.309 26.530 27.740 0.166 0.000 1.974 131 C HN 0.512 nan 8.230 nan 0.000 0.498 132 C N -2.948 116.448 119.300 0.159 0.000 3.214 132 C HA 0.439 4.900 4.460 0.001 0.000 0.261 132 C C 1.174 176.271 174.990 0.178 0.000 2.279 132 C CA -0.636 58.482 59.018 0.166 0.000 1.606 132 C CB -2.233 25.623 27.740 0.194 0.000 3.251 132 C HN 0.574 nan 8.230 nan 0.000 0.443 133 Y N 2.607 122.938 120.300 0.051 0.000 2.263 133 Y HA 0.012 4.562 4.550 0.001 0.000 0.292 133 Y C 2.288 178.228 175.900 0.066 0.000 1.130 133 Y CA 2.395 60.527 58.100 0.053 0.000 1.179 133 Y CB -0.060 38.412 38.460 0.021 0.000 0.998 133 Y HN 0.464 nan 8.280 nan 0.000 0.532 134 E N 0.660 120.836 120.200 -0.040 0.000 2.070 134 E HA -0.278 4.072 4.350 0.001 0.000 0.197 134 E C 2.098 178.622 176.600 -0.126 0.000 1.004 134 E CA 1.903 58.229 56.400 -0.123 0.000 0.805 134 E CB -0.279 29.419 29.700 -0.002 0.000 0.744 134 E HN 0.519 nan 8.360 nan 0.000 0.451 135 E N -1.136 119.052 120.200 -0.021 0.000 2.106 135 E HA -0.177 4.174 4.350 0.001 0.000 0.192 135 E C 1.854 178.405 176.600 -0.081 0.000 0.984 135 E CA 1.246 57.658 56.400 0.020 0.000 0.806 135 E CB -0.494 29.300 29.700 0.158 0.000 0.750 135 E HN 0.502 nan 8.360 nan 0.000 0.458 136 Y N 0.643 120.765 120.300 -0.297 0.000 2.184 136 Y HA -0.093 4.458 4.550 0.001 0.000 0.290 136 Y C 2.099 177.739 175.900 -0.433 0.000 1.129 136 Y CA 2.000 59.759 58.100 -0.568 0.000 1.144 136 Y CB -0.211 37.975 38.460 -0.456 0.000 0.995 136 Y HN -0.072 nan 8.280 nan 0.000 0.513 137 K N 0.538 120.659 120.400 -0.465 0.000 2.026 137 K HA -0.163 4.158 4.320 0.001 0.000 0.208 137 K C 1.660 178.028 176.600 -0.387 0.000 1.048 137 K CA 2.128 58.119 56.287 -0.493 0.000 0.929 137 K CB -0.407 31.751 32.500 -0.570 0.000 0.713 137 K HN 0.323 nan 8.250 nan 0.000 0.439 138 D N -0.317 119.903 120.400 -0.301 0.000 2.144 138 D HA -0.088 4.553 4.640 0.001 0.000 0.200 138 D C 1.810 177.995 176.300 -0.191 0.000 0.978 138 D CA 0.994 54.873 54.000 -0.202 0.000 0.833 138 D CB -0.003 40.714 40.800 -0.138 0.000 0.961 138 D HN 0.186 nan 8.370 nan 0.000 0.470 139 R N 0.288 120.651 120.500 -0.228 0.000 2.236 139 R HA 0.056 4.397 4.340 0.001 0.000 0.208 139 R C 1.517 177.668 176.300 -0.249 0.000 1.036 139 R CA 0.320 56.309 56.100 -0.185 0.000 1.001 139 R CB 0.149 30.381 30.300 -0.112 0.000 0.896 139 R HN -0.025 nan 8.270 nan 0.000 0.464 140 K N 1.043 121.210 120.400 -0.389 0.000 2.627 140 K HA 0.009 4.330 4.320 0.001 0.000 0.212 140 K C -0.674 175.788 176.600 -0.231 0.000 1.041 140 K CA -0.014 56.055 56.287 -0.363 0.000 1.205 140 K CB 0.006 32.159 32.500 -0.579 0.000 0.936 140 K HN -0.063 nan 8.250 nan 0.000 0.489 141 R N 0.000 120.395 120.500 -0.176 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.027 56.100 -0.122 0.000 0.921 141 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535