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 2zl3_1_M DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.247 176.300 -0.089 0.000 2.045 20 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 20 D CB 0.000 40.804 40.800 0.007 0.000 0.688 21 I N 3.595 124.041 120.570 -0.206 0.000 2.163 21 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 21 I C 1.079 177.022 176.117 -0.290 0.000 1.085 21 I CA 1.812 62.922 61.300 -0.316 0.000 1.347 21 I CB -0.280 37.404 38.000 -0.527 0.000 1.044 21 I HN 0.596 nan 8.210 nan 0.000 0.408 22 Y N -0.001 120.289 120.300 -0.017 0.000 2.314 22 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 22 Y C 2.748 178.646 175.900 -0.003 0.000 1.129 22 Y CA 1.179 59.270 58.100 -0.014 0.000 1.201 22 Y CB -1.162 37.292 38.460 -0.011 0.000 0.999 22 Y HN 0.114 nan 8.280 nan 0.000 0.541 23 S N -0.392 115.374 115.700 0.110 0.000 2.406 23 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 23 S C 2.152 176.784 174.600 0.054 0.000 1.020 23 S CA 0.697 58.938 58.200 0.069 0.000 0.965 23 S CB -0.096 63.125 63.200 0.034 0.000 0.798 23 S HN 0.279 nan 8.310 nan 0.000 0.488 24 R N 1.366 121.877 120.500 0.019 0.000 2.073 24 R HA 0.128 4.468 4.340 -0.000 0.000 0.229 24 R C 2.023 178.336 176.300 0.021 0.000 1.120 24 R CA 1.011 57.117 56.100 0.009 0.000 0.967 24 R CB -0.754 29.530 30.300 -0.026 0.000 0.862 24 R HN 0.407 nan 8.270 nan 0.000 0.436 25 L N 0.625 121.860 121.223 0.019 0.000 2.156 25 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 25 L C 2.348 179.257 176.870 0.065 0.000 1.095 25 L CA 0.382 55.237 54.840 0.025 0.000 0.770 25 L CB -0.380 41.685 42.059 0.010 0.000 0.914 25 L HN 0.137 nan 8.230 nan 0.000 0.439 26 L N 0.439 121.721 121.223 0.099 0.000 2.275 26 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 26 L C 2.380 179.339 176.870 0.148 0.000 1.119 26 L CA 1.607 56.529 54.840 0.137 0.000 0.790 26 L CB -0.573 41.580 42.059 0.157 0.000 0.919 26 L HN 0.136 nan 8.230 nan 0.000 0.443 27 K N -1.117 119.351 120.400 0.114 0.000 2.288 27 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 27 K C 0.776 177.415 176.600 0.065 0.000 1.048 27 K CA 1.144 57.492 56.287 0.101 0.000 0.956 27 K CB -0.006 32.538 32.500 0.074 0.000 0.746 27 K HN 0.346 nan 8.250 nan 0.000 0.461 28 D N 1.081 121.515 120.400 0.057 0.000 2.395 28 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 28 D C -0.523 175.810 176.300 0.055 0.000 1.146 28 D CA 0.041 54.066 54.000 0.043 0.000 0.830 28 D CB 0.313 41.133 40.800 0.033 0.000 0.958 28 D HN 0.165 nan 8.370 nan 0.000 0.501 29 R N 0.012 120.551 120.500 0.066 0.000 3.525 29 R HA -0.165 4.175 4.340 -0.000 0.000 0.276 29 R C -0.233 176.127 176.300 0.101 0.000 1.116 29 R CA 0.494 56.636 56.100 0.069 0.000 0.745 29 R CB -1.963 28.358 30.300 0.036 0.000 1.185 29 R HN 0.301 nan 8.270 nan 0.000 0.454 30 I N 0.572 121.210 120.570 0.114 0.000 2.404 30 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 30 I C 0.295 176.498 176.117 0.143 0.000 0.992 30 I CA -1.036 60.351 61.300 0.146 0.000 1.149 30 I CB 2.036 40.089 38.000 0.087 0.000 1.315 30 I HN -0.208 nan 8.210 nan 0.000 0.446 31 V N 7.022 127.045 119.914 0.181 0.000 2.656 31 V HA 0.418 4.538 4.120 -0.000 0.000 0.307 31 V C -0.662 175.530 176.094 0.164 0.000 1.051 31 V CA -0.659 61.729 62.300 0.148 0.000 0.893 31 V CB 2.267 34.171 31.823 0.135 0.000 0.999 31 V HN 0.346 nan 8.190 nan 0.000 0.426 32 L N 5.261 126.539 121.223 0.091 0.000 2.324 32 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 32 L C -0.517 176.373 176.870 0.033 0.000 1.012 32 L CA -0.194 54.692 54.840 0.076 0.000 0.859 32 L CB 1.271 43.342 42.059 0.020 0.000 1.224 32 L HN 0.532 nan 8.230 nan 0.000 0.429 33 L N 2.999 124.266 121.223 0.073 0.000 2.295 33 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 33 L C 0.075 176.969 176.870 0.039 0.000 1.079 33 L CA 0.632 55.500 54.840 0.046 0.000 0.830 33 L CB 0.652 42.750 42.059 0.064 0.000 1.200 33 L HN 0.535 nan 8.230 nan 0.000 0.438 34 S N 3.344 119.048 115.700 0.005 0.000 2.566 34 S HA 0.914 5.384 4.470 -0.000 0.000 0.298 34 S C 0.047 174.647 174.600 0.001 0.000 1.083 34 S CA 0.188 58.392 58.200 0.007 0.000 0.978 34 S CB 1.063 64.256 63.200 -0.011 0.000 1.073 34 S HN 1.605 nan 8.310 nan 0.000 0.491 35 G N 2.668 111.474 108.800 0.011 0.000 2.752 35 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.234 35 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.234 35 G C -0.558 174.349 174.900 0.011 0.000 1.367 35 G CA -0.061 45.045 45.100 0.009 0.000 0.879 35 G HN 0.860 nan 8.290 nan 0.000 0.563 36 E N -0.889 119.317 120.200 0.010 0.000 2.442 36 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 36 E C 0.435 177.042 176.600 0.012 0.000 1.148 36 E CA 0.338 56.746 56.400 0.012 0.000 0.976 36 E CB 0.559 30.266 29.700 0.012 0.000 0.967 36 E HN 0.445 nan 8.360 nan 0.000 0.454 37 I N 1.938 122.517 120.570 0.016 0.000 2.493 37 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 37 I C -0.230 175.896 176.117 0.016 0.000 0.998 37 I CA -0.543 60.769 61.300 0.019 0.000 1.137 37 I CB 1.316 39.333 38.000 0.027 0.000 1.310 37 I HN 0.649 nan 8.210 nan 0.000 0.445 38 N N 1.850 120.559 118.700 0.015 0.000 3.373 38 N HA 0.130 4.870 4.740 -0.000 0.000 0.275 38 N C -0.317 175.200 175.510 0.013 0.000 1.489 38 N CA -0.717 52.340 53.050 0.012 0.000 0.872 38 N CB 0.312 38.804 38.487 0.008 0.000 1.555 38 N HN 0.290 nan 8.380 nan 0.000 0.500 39 D N 0.023 120.429 120.400 0.010 0.000 2.133 39 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 39 D C 1.219 177.525 176.300 0.010 0.000 1.001 39 D CA 1.857 55.863 54.000 0.010 0.000 0.844 39 D CB -0.232 40.572 40.800 0.007 0.000 0.944 39 D HN 0.476 nan 8.370 nan 0.000 0.447 40 S N -0.007 115.696 115.700 0.006 0.000 2.344 40 S HA -0.119 4.351 4.470 -0.000 0.000 0.217 40 S C 2.392 176.994 174.600 0.003 0.000 1.033 40 S CA 0.864 59.066 58.200 0.003 0.000 1.017 40 S CB -0.367 62.833 63.200 -0.001 0.000 0.941 40 S HN 0.063 nan 8.310 nan 0.000 0.430 41 V N 2.218 122.133 119.914 0.002 0.000 2.317 41 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 41 V C 2.556 178.659 176.094 0.015 0.000 1.065 41 V CA 1.922 64.223 62.300 0.002 0.000 1.049 41 V CB -1.274 30.551 31.823 0.003 0.000 0.651 41 V HN 0.557 nan 8.190 nan 0.000 0.450 42 A N -0.456 122.377 122.820 0.022 0.000 1.902 42 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 42 A C 2.466 180.072 177.584 0.036 0.000 1.181 42 A CA 2.169 54.227 52.037 0.035 0.000 0.623 42 A CB -0.686 18.336 19.000 0.036 0.000 0.818 42 A HN 0.529 nan 8.150 nan 0.000 0.443 43 S N -0.353 115.362 115.700 0.026 0.000 2.382 43 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 43 S C 2.282 176.898 174.600 0.027 0.000 1.027 43 S CA 1.436 59.652 58.200 0.026 0.000 0.991 43 S CB -0.336 62.874 63.200 0.017 0.000 0.823 43 S HN 0.701 nan 8.310 nan 0.000 0.469 44 S N 1.176 116.886 115.700 0.017 0.000 2.371 44 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 44 S C 1.835 176.452 174.600 0.029 0.000 1.029 44 S CA 0.687 58.893 58.200 0.011 0.000 0.978 44 S CB -0.329 62.865 63.200 -0.009 0.000 0.833 44 S HN 0.308 nan 8.310 nan 0.000 0.466 45 I N 1.634 122.226 120.570 0.037 0.000 2.179 45 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 45 I C 2.482 178.645 176.117 0.076 0.000 1.088 45 I CA 0.959 62.293 61.300 0.057 0.000 1.357 45 I CB -1.620 36.417 38.000 0.061 0.000 1.051 45 I HN 0.207 nan 8.210 nan 0.000 0.409 46 V N 1.384 121.342 119.914 0.074 0.000 2.261 46 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 46 V C 2.866 179.019 176.094 0.098 0.000 1.047 46 V CA 1.933 64.286 62.300 0.088 0.000 1.015 46 V CB -1.082 30.789 31.823 0.079 0.000 0.642 46 V HN 0.464 nan 8.190 nan 0.000 0.446 47 A N -0.847 122.021 122.820 0.081 0.000 1.903 47 A HA -0.369 3.951 4.320 -0.000 0.000 0.219 47 A C 2.131 179.795 177.584 0.133 0.000 1.191 47 A CA 2.462 54.551 52.037 0.087 0.000 0.638 47 A CB -0.653 18.374 19.000 0.044 0.000 0.823 47 A HN 0.665 nan 8.150 nan 0.000 0.451 48 Q N -0.670 119.202 119.800 0.120 0.000 2.135 48 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 48 Q C 2.108 178.236 176.000 0.214 0.000 0.981 48 Q CA 1.475 57.388 55.803 0.183 0.000 0.856 48 Q CB -0.329 28.487 28.738 0.131 0.000 0.902 48 Q HN 0.719 nan 8.270 nan 0.000 0.425 49 L N -0.016 121.296 121.223 0.148 0.000 2.056 49 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 49 L C 2.235 179.166 176.870 0.102 0.000 1.078 49 L CA 0.863 55.773 54.840 0.117 0.000 0.749 49 L CB -0.313 41.808 42.059 0.104 0.000 0.901 49 L HN 0.249 nan 8.230 nan 0.000 0.433 50 L N -1.304 119.994 121.223 0.126 0.000 2.156 50 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 50 L C 2.536 179.475 176.870 0.115 0.000 1.095 50 L CA 0.922 55.824 54.840 0.104 0.000 0.770 50 L CB -0.438 41.695 42.059 0.125 0.000 0.914 50 L HN 0.207 nan 8.230 nan 0.000 0.439 51 F N 0.671 120.637 119.950 0.026 0.000 2.146 51 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 51 F C 2.106 177.916 175.800 0.017 0.000 1.096 51 F CA 1.434 59.447 58.000 0.021 0.000 1.275 51 F CB -0.219 38.796 39.000 0.025 0.000 1.008 51 F HN -0.124 nan 8.300 nan 0.000 0.480 52 L N 0.164 121.287 121.223 -0.166 0.000 2.201 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 52 L C 2.464 179.207 176.870 -0.212 0.000 1.105 52 L CA 1.729 56.408 54.840 -0.268 0.000 0.775 52 L CB -0.696 41.333 42.059 -0.051 0.000 0.913 52 L HN 0.304 nan 8.230 nan 0.000 0.440 53 E N 0.517 120.640 120.200 -0.128 0.000 2.152 53 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 53 E C 2.040 178.560 176.600 -0.132 0.000 0.983 53 E CA 0.878 57.212 56.400 -0.111 0.000 0.818 53 E CB 0.096 29.744 29.700 -0.087 0.000 0.758 53 E HN 0.416 nan 8.360 nan 0.000 0.467 54 A N 0.588 123.317 122.820 -0.152 0.000 2.206 54 A HA -0.058 4.262 4.320 -0.000 0.000 0.211 54 A C 1.674 179.143 177.584 -0.191 0.000 1.158 54 A CA 0.650 52.608 52.037 -0.132 0.000 0.761 54 A CB -0.068 18.890 19.000 -0.070 0.000 0.801 54 A HN 0.164 nan 8.150 nan 0.000 0.473 55 E N -0.469 119.558 120.200 -0.287 0.000 2.201 55 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 55 E C -0.361 176.140 176.600 -0.164 0.000 0.957 55 E CA 0.506 56.736 56.400 -0.284 0.000 0.858 55 E CB 0.422 29.849 29.700 -0.454 0.000 0.816 55 E HN 0.496 nan 8.360 nan 0.000 0.475 56 D N -0.749 119.566 120.400 -0.142 0.000 2.362 56 D HA 0.099 4.739 4.640 -0.000 0.000 0.228 56 D C -2.379 173.873 176.300 -0.079 0.000 1.326 56 D CA -1.283 52.662 54.000 -0.091 0.000 0.927 56 D CB 1.364 42.119 40.800 -0.075 0.000 1.501 56 D HN -0.257 nan 8.370 nan 0.000 0.519 57 P HA -0.109 nan 4.420 nan 0.000 0.219 57 P C 1.024 178.292 177.300 -0.052 0.000 1.146 57 P CA 1.000 64.058 63.100 -0.069 0.000 0.808 57 P CB 0.561 32.220 31.700 -0.069 0.000 0.779 58 E N -0.729 119.445 120.200 -0.043 0.000 2.216 58 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 58 E C 0.796 177.383 176.600 -0.023 0.000 0.973 58 E CA 0.388 56.770 56.400 -0.031 0.000 0.851 58 E CB -0.202 29.482 29.700 -0.027 0.000 0.804 58 E HN 0.284 nan 8.360 nan 0.000 0.477 59 K N 1.961 122.346 120.400 -0.025 0.000 2.326 59 K HA 0.021 4.341 4.320 -0.000 0.000 0.275 59 K C -0.456 176.140 176.600 -0.006 0.000 1.018 59 K CA -0.348 55.930 56.287 -0.015 0.000 0.962 59 K CB 0.587 33.075 32.500 -0.020 0.000 0.953 59 K HN -0.230 nan 8.250 nan 0.000 0.475 60 D N 2.564 122.969 120.400 0.008 0.000 2.443 60 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 60 D C -0.139 176.180 176.300 0.031 0.000 1.136 60 D CA 0.467 54.481 54.000 0.024 0.000 0.879 60 D CB 0.441 41.262 40.800 0.035 0.000 1.195 60 D HN 0.313 nan 8.370 nan 0.000 0.443 61 I N 0.864 121.460 120.570 0.043 0.000 2.441 61 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 61 I C 0.787 176.954 176.117 0.083 0.000 0.994 61 I CA -0.803 60.533 61.300 0.060 0.000 1.144 61 I CB 2.079 40.112 38.000 0.056 0.000 1.314 61 I HN 0.257 nan 8.210 nan 0.000 0.445 62 G N 6.081 114.954 108.800 0.121 0.000 2.370 62 G HA2 0.554 4.514 3.960 -0.000 0.000 0.317 62 G HA3 0.554 4.514 3.960 -0.000 0.000 0.317 62 G C -1.327 173.693 174.900 0.200 0.000 1.162 62 G CA -0.321 44.867 45.100 0.148 0.000 0.922 62 G HN 0.348 nan 8.290 nan 0.000 0.454 63 L N 3.355 124.643 121.223 0.108 0.000 2.295 63 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 63 L C -1.289 175.633 176.870 0.087 0.000 1.018 63 L CA -1.324 53.599 54.840 0.138 0.000 0.841 63 L CB 0.416 42.529 42.059 0.091 0.000 1.218 63 L HN 0.463 nan 8.230 nan 0.000 0.424 64 Y N 5.648 125.984 120.300 0.060 0.000 2.350 64 Y HA 0.472 5.022 4.550 -0.000 0.000 0.340 64 Y C 0.203 176.131 175.900 0.047 0.000 1.006 64 Y CA -0.305 57.829 58.100 0.057 0.000 1.166 64 Y CB 0.891 39.384 38.460 0.055 0.000 1.168 64 Y HN 0.407 nan 8.280 nan 0.000 0.502 65 I N 4.213 124.865 120.570 0.137 0.000 2.354 65 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 65 I C -0.125 176.045 176.117 0.087 0.000 0.989 65 I CA -0.510 60.847 61.300 0.095 0.000 1.188 65 I CB 1.134 39.167 38.000 0.054 0.000 1.342 65 I HN 0.594 nan 8.210 nan 0.000 0.457 66 N N 4.689 123.434 118.700 0.075 0.000 2.725 66 N HA 0.198 4.938 4.740 -0.000 0.000 0.248 66 N C -1.622 173.914 175.510 0.043 0.000 1.402 66 N CA 0.052 53.139 53.050 0.062 0.000 0.766 66 N CB 1.374 39.904 38.487 0.071 0.000 1.223 66 N HN 0.587 nan 8.380 nan 0.000 0.515 67 S N 1.600 117.321 115.700 0.034 0.000 2.549 67 S HA 0.615 5.085 4.470 -0.000 0.000 0.280 67 S C -2.341 172.266 174.600 0.012 0.000 1.109 67 S CA -1.196 57.019 58.200 0.024 0.000 0.905 67 S CB 1.896 65.112 63.200 0.026 0.000 1.081 67 S HN 0.249 nan 8.310 nan 0.000 0.477 68 P HA 0.311 nan 4.420 nan 0.000 0.255 68 P C 0.777 178.064 177.300 -0.022 0.000 1.248 68 P CA 0.649 63.747 63.100 -0.002 0.000 0.807 68 P CB -0.103 31.605 31.700 0.014 0.000 1.150 69 G N -1.164 107.631 108.800 -0.009 0.000 2.384 69 G HA2 0.303 4.263 3.960 -0.000 0.000 0.204 69 G HA3 0.303 4.263 3.960 -0.000 0.000 0.204 69 G C -0.388 174.520 174.900 0.014 0.000 1.237 69 G CA -0.439 44.658 45.100 -0.004 0.000 1.060 69 G HN 0.571 nan 8.290 nan 0.000 0.514 70 G N -2.696 106.116 108.800 0.020 0.000 2.360 70 G HA2 0.579 4.539 3.960 -0.000 0.000 0.276 70 G HA3 0.579 4.539 3.960 -0.000 0.000 0.276 70 G C -0.661 174.248 174.900 0.015 0.000 1.256 70 G CA 0.536 45.647 45.100 0.019 0.000 0.890 70 G HN 1.780 nan 8.290 nan 0.000 0.486 71 V N 1.757 121.676 119.914 0.008 0.000 2.655 71 V HA 0.133 4.253 4.120 -0.000 0.000 0.300 71 V C 1.953 178.038 176.094 -0.014 0.000 1.044 71 V CA 0.290 62.589 62.300 -0.001 0.000 1.095 71 V CB 0.839 32.662 31.823 -0.000 0.000 0.952 71 V HN 0.611 nan 8.190 nan 0.000 0.485 72 I N 3.674 124.223 120.570 -0.034 0.000 2.099 72 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 72 I C 2.619 178.701 176.117 -0.059 0.000 1.066 72 I CA 2.199 63.456 61.300 -0.072 0.000 1.324 72 I CB -0.495 37.451 38.000 -0.090 0.000 1.037 72 I HN 0.954 nan 8.210 nan 0.000 0.401 73 T N -2.292 112.242 114.554 -0.034 0.000 2.833 73 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 73 T C 1.953 176.658 174.700 0.008 0.000 1.054 73 T CA 1.514 63.606 62.100 -0.013 0.000 1.135 73 T CB -0.498 68.364 68.868 -0.010 0.000 0.869 73 T HN 0.191 nan 8.240 nan 0.000 0.466 74 S N 1.504 117.209 115.700 0.008 0.000 2.368 74 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 74 S C 2.436 177.062 174.600 0.044 0.000 1.030 74 S CA 1.194 59.407 58.200 0.023 0.000 0.999 74 S CB -1.084 62.127 63.200 0.018 0.000 0.844 74 S HN 0.777 nan 8.310 nan 0.000 0.459 75 G N 1.613 110.436 108.800 0.037 0.000 2.404 75 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 75 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 75 G C 1.338 176.322 174.900 0.140 0.000 1.174 75 G CA 0.547 45.692 45.100 0.075 0.000 0.780 75 G HN 0.433 nan 8.290 nan 0.000 0.537 76 L N 1.672 122.954 121.223 0.100 0.000 2.043 76 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 76 L C 3.352 180.347 176.870 0.209 0.000 1.075 76 L CA 1.644 56.604 54.840 0.201 0.000 0.752 76 L CB -0.639 41.484 42.059 0.106 0.000 0.891 76 L HN 0.452 nan 8.230 nan 0.000 0.432 77 S N 0.405 116.174 115.700 0.115 0.000 2.370 77 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 77 S C 1.918 176.584 174.600 0.111 0.000 1.033 77 S CA 1.373 59.621 58.200 0.080 0.000 1.011 77 S CB -0.819 62.411 63.200 0.050 0.000 0.852 77 S HN 0.411 nan 8.310 nan 0.000 0.457 78 I N 0.070 120.725 120.570 0.141 0.000 2.361 78 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 78 I C 2.598 178.847 176.117 0.220 0.000 1.133 78 I CA 1.615 63.008 61.300 0.155 0.000 1.413 78 I CB -0.511 37.577 38.000 0.146 0.000 1.073 78 I HN 0.308 nan 8.210 nan 0.000 0.424 79 Y N 2.148 122.521 120.300 0.122 0.000 2.109 79 Y HA -0.258 4.292 4.550 0.000 0.000 0.285 79 Y C 2.237 178.199 175.900 0.103 0.000 1.131 79 Y CA 1.494 59.673 58.100 0.132 0.000 1.121 79 Y CB -0.627 37.977 38.460 0.239 0.000 0.987 79 Y HN 0.140 nan 8.280 nan 0.000 0.495 80 D N -0.597 119.758 120.400 -0.076 0.000 2.123 80 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 80 D C 2.113 178.386 176.300 -0.045 0.000 0.992 80 D CA 2.147 56.024 54.000 -0.204 0.000 0.833 80 D CB -0.450 40.272 40.800 -0.129 0.000 0.954 80 D HN 0.393 nan 8.370 nan 0.000 0.455 81 T N 0.918 115.502 114.554 0.050 0.000 2.684 81 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 81 T C 2.155 176.938 174.700 0.139 0.000 1.036 81 T CA 1.092 63.285 62.100 0.154 0.000 1.148 81 T CB -0.214 68.738 68.868 0.139 0.000 0.863 81 T HN 0.158 nan 8.240 nan 0.000 0.436 82 M N 1.242 120.899 119.600 0.095 0.000 2.106 82 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 82 M C 1.801 178.128 176.300 0.044 0.000 1.068 82 M CA 1.412 56.760 55.300 0.080 0.000 1.100 82 M CB -0.338 32.331 32.600 0.114 0.000 1.351 82 M HN 0.144 nan 8.290 nan 0.000 0.404 83 N N -0.915 117.782 118.700 -0.005 0.000 2.412 83 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 83 N C 1.128 176.678 175.510 0.067 0.000 1.101 83 N CA 0.611 53.649 53.050 -0.021 0.000 0.881 83 N CB 0.012 38.413 38.487 -0.142 0.000 0.969 83 N HN 0.269 nan 8.380 nan 0.000 0.459 84 F N 2.096 122.004 119.950 -0.071 0.000 2.743 84 F HA 0.269 4.796 4.527 -0.000 0.000 0.297 84 F C 0.726 176.510 175.800 -0.027 0.000 1.131 84 F CA -0.419 57.552 58.000 -0.048 0.000 1.426 84 F CB 0.054 39.029 39.000 -0.041 0.000 1.116 84 F HN -0.170 nan 8.300 nan 0.000 0.583 85 I N -2.170 118.341 120.570 -0.099 0.000 2.577 85 I HA 0.419 4.589 4.170 -0.000 0.000 0.305 85 I C 1.226 177.270 176.117 -0.121 0.000 0.986 85 I CA -0.910 60.283 61.300 -0.178 0.000 1.189 85 I CB 1.567 39.520 38.000 -0.077 0.000 1.355 85 I HN -0.204 nan 8.210 nan 0.000 0.476 86 R N 1.445 121.867 120.500 -0.130 0.000 2.115 86 R HA 0.101 4.441 4.340 -0.000 0.000 0.230 86 R C -1.586 174.682 176.300 -0.054 0.000 1.111 86 R CA 0.542 56.590 56.100 -0.087 0.000 0.976 86 R CB -1.441 28.806 30.300 -0.089 0.000 0.870 86 R HN 0.540 nan 8.270 nan 0.000 0.445 87 P HA -0.024 nan 4.420 nan 0.000 0.269 87 P C -1.023 176.271 177.300 -0.009 0.000 1.215 87 P CA 0.335 63.419 63.100 -0.026 0.000 0.780 87 P CB 0.477 32.162 31.700 -0.025 0.000 0.898 88 D N 1.137 121.538 120.400 0.002 0.000 2.325 88 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 88 D C -0.513 175.803 176.300 0.028 0.000 1.196 88 D CA 0.121 54.129 54.000 0.013 0.000 0.866 88 D CB 0.239 41.049 40.800 0.016 0.000 1.101 88 D HN -0.081 nan 8.370 nan 0.000 0.476 89 V N 3.322 123.255 119.914 0.033 0.000 2.322 89 V HA 0.133 4.253 4.120 -0.000 0.000 0.258 89 V C 0.647 176.770 176.094 0.047 0.000 1.074 89 V CA -0.415 61.913 62.300 0.047 0.000 0.909 89 V CB 0.706 32.563 31.823 0.058 0.000 1.090 89 V HN 0.493 nan 8.190 nan 0.000 0.486 90 S N 4.656 120.392 115.700 0.059 0.000 2.601 90 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 90 S C 0.223 174.852 174.600 0.048 0.000 1.305 90 S CA -0.176 58.070 58.200 0.075 0.000 1.022 90 S CB 1.070 64.360 63.200 0.149 0.000 0.940 90 S HN 0.921 nan 8.310 nan 0.000 0.525 91 T N 1.564 116.139 114.554 0.035 0.000 2.893 91 T HA 0.750 5.100 4.350 -0.000 0.000 0.291 91 T C -0.875 173.817 174.700 -0.014 0.000 1.028 91 T CA -0.735 61.357 62.100 -0.014 0.000 0.995 91 T CB 0.903 69.759 68.868 -0.020 0.000 1.051 91 T HN 0.410 nan 8.240 nan 0.000 0.470 92 I N 1.257 121.735 120.570 -0.154 0.000 2.608 92 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 92 I C -0.340 175.720 176.117 -0.096 0.000 1.049 92 I CA -0.782 60.413 61.300 -0.174 0.000 1.063 92 I CB 2.098 39.750 38.000 -0.579 0.000 1.248 92 I HN 0.985 nan 8.210 nan 0.000 0.424 93 C N 7.926 127.216 119.300 -0.017 0.000 2.298 93 C HA 0.844 5.304 4.460 -0.000 0.000 0.323 93 C C -0.242 174.781 174.990 0.055 0.000 1.284 93 C CA -0.537 58.493 59.018 0.021 0.000 1.577 93 C CB -0.917 26.829 27.740 0.010 0.000 2.249 93 C HN 0.711 nan 8.230 nan 0.000 0.497 94 I N 4.918 125.543 120.570 0.091 0.000 2.569 94 I HA 0.819 4.989 4.170 -0.000 0.000 0.296 94 I C 0.686 176.855 176.117 0.087 0.000 1.028 94 I CA 0.318 61.683 61.300 0.108 0.000 1.082 94 I CB 1.830 39.930 38.000 0.167 0.000 1.264 94 I HN 0.979 nan 8.210 nan 0.000 0.429 95 G N 5.245 114.092 108.800 0.078 0.000 4.610 95 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.323 95 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.323 95 G C -0.012 174.921 174.900 0.055 0.000 1.377 95 G CA 0.958 46.096 45.100 0.064 0.000 1.023 95 G HN 1.266 nan 8.290 nan 0.000 0.755 96 Q N -1.398 118.431 119.800 0.049 0.000 2.527 96 Q HA 0.735 5.075 4.340 -0.000 0.000 0.280 96 Q C -0.934 175.082 176.000 0.025 0.000 0.977 96 Q CA -0.294 55.531 55.803 0.037 0.000 0.837 96 Q CB 1.714 30.478 28.738 0.043 0.000 1.454 96 Q HN 1.938 nan 8.270 nan 0.000 0.387 97 A N 1.028 123.851 122.820 0.005 0.000 2.545 97 A HA 0.849 5.169 4.320 -0.000 0.000 0.300 97 A C -0.945 176.613 177.584 -0.044 0.000 1.252 97 A CA -0.012 52.019 52.037 -0.009 0.000 0.753 97 A CB 0.682 19.674 19.000 -0.012 0.000 1.144 97 A HN 0.919 nan 8.150 nan 0.000 0.457 98 A N 1.781 124.567 122.820 -0.056 0.000 2.374 98 A HA 0.974 5.294 4.320 -0.000 0.000 0.317 98 A C 0.800 178.281 177.584 -0.172 0.000 1.094 98 A CA 0.306 52.263 52.037 -0.134 0.000 0.765 98 A CB 0.764 19.698 19.000 -0.110 0.000 1.268 98 A HN 2.787 nan 8.150 nan 0.000 0.438 99 A N 0.858 123.486 122.820 -0.320 0.000 5.382 99 A HA -0.310 4.010 4.320 -0.000 0.000 0.307 99 A C 1.586 179.128 177.584 -0.070 0.000 1.937 99 A CA 2.463 54.280 52.037 -0.367 0.000 0.715 99 A CB -1.785 16.977 19.000 -0.397 0.000 1.293 99 A HN 2.176 nan 8.150 nan 0.000 0.374 100 M N 0.842 120.438 119.600 -0.008 0.000 2.346 100 M HA 0.027 4.506 4.480 -0.000 0.000 0.263 100 M C 1.763 178.117 176.300 0.089 0.000 1.064 100 M CA 2.775 58.103 55.300 0.047 0.000 1.083 100 M CB -1.125 31.484 32.600 0.015 0.000 1.399 100 M HN 1.123 nan 8.290 nan 0.000 0.435 101 G N -0.913 107.906 108.800 0.032 0.000 2.402 101 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 101 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 101 G C 1.535 176.455 174.900 0.033 0.000 1.162 101 G CA 0.791 45.910 45.100 0.033 0.000 0.777 101 G HN 0.645 nan 8.290 nan 0.000 0.539 102 A N 0.342 123.170 122.820 0.013 0.000 1.930 102 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 102 A C 2.134 179.735 177.584 0.028 0.000 1.175 102 A CA 1.416 53.452 52.037 -0.001 0.000 0.627 102 A CB -0.550 18.430 19.000 -0.034 0.000 0.815 102 A HN 0.354 nan 8.150 nan 0.000 0.443 103 F N 0.774 120.681 119.950 -0.071 0.000 2.091 103 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 103 F C 1.947 177.673 175.800 -0.124 0.000 1.103 103 F CA 1.975 59.914 58.000 -0.101 0.000 1.228 103 F CB -0.281 38.657 39.000 -0.102 0.000 0.984 103 F HN 0.151 nan 8.300 nan 0.000 0.477 104 L N -0.527 120.728 121.223 0.053 0.000 2.093 104 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 104 L C 2.424 179.250 176.870 -0.072 0.000 1.085 104 L CA 0.986 55.817 54.840 -0.015 0.000 0.755 104 L CB -0.823 41.291 42.059 0.092 0.000 0.904 104 L HN 0.286 nan 8.230 nan 0.000 0.435 105 L N -0.018 121.173 121.223 -0.054 0.000 2.131 105 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 105 L C 2.600 179.407 176.870 -0.105 0.000 1.092 105 L CA 2.128 56.931 54.840 -0.060 0.000 0.759 105 L CB -0.389 41.644 42.059 -0.043 0.000 0.903 105 L HN 0.328 nan 8.230 nan 0.000 0.435 106 S N -3.266 112.339 115.700 -0.158 0.000 2.528 106 S HA -0.073 4.397 4.470 -0.000 0.000 0.219 106 S C 1.821 176.280 174.600 -0.235 0.000 0.985 106 S CA 0.471 58.561 58.200 -0.184 0.000 0.914 106 S CB -1.181 61.910 63.200 -0.182 0.000 0.776 106 S HN 0.497 nan 8.310 nan 0.000 0.526 107 C N 2.147 121.275 119.300 -0.286 0.000 2.539 107 C HA 0.372 4.832 4.460 -0.000 0.000 0.268 107 C C 1.889 176.857 174.990 -0.037 0.000 1.395 107 C CA -0.565 58.319 59.018 -0.224 0.000 1.757 107 C CB -1.731 25.820 27.740 -0.314 0.000 1.851 107 C HN 0.735 nan 8.230 nan 0.000 0.545 108 G N 0.621 109.386 108.800 -0.059 0.000 2.647 108 G HA2 0.376 4.336 3.960 -0.000 0.000 0.234 108 G HA3 0.376 4.336 3.960 -0.000 0.000 0.234 108 G C 0.287 175.167 174.900 -0.034 0.000 1.252 108 G CA 0.269 45.351 45.100 -0.030 0.000 0.846 108 G HN 0.704 nan 8.290 nan 0.000 0.589 109 A N 1.659 124.469 122.820 -0.017 0.000 2.565 109 A HA 0.347 4.667 4.320 -0.000 0.000 0.237 109 A C 1.137 178.687 177.584 -0.057 0.000 1.053 109 A CA -0.018 52.007 52.037 -0.020 0.000 0.755 109 A CB 0.093 19.093 19.000 -0.001 0.000 0.980 109 A HN 0.867 nan 8.150 nan 0.000 0.506 110 K N 2.496 122.866 120.400 -0.050 0.000 2.511 110 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 110 K C 0.918 177.467 176.600 -0.086 0.000 1.008 110 K CA 0.719 56.964 56.287 -0.069 0.000 1.050 110 K CB -0.658 31.814 32.500 -0.046 0.000 0.889 110 K HN 2.050 nan 8.250 nan 0.000 0.484 111 G N 3.040 111.762 108.800 -0.131 0.000 2.267 111 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 111 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 111 G C 0.169 174.915 174.900 -0.257 0.000 0.998 111 G CA 0.624 45.634 45.100 -0.149 0.000 0.620 111 G HN 0.632 nan 8.290 nan 0.000 0.529 112 K N 0.285 120.526 120.400 -0.266 0.000 2.861 112 K HA 0.344 4.664 4.320 -0.000 0.000 0.210 112 K C 0.255 176.549 176.600 -0.509 0.000 1.112 112 K CA -0.350 55.738 56.287 -0.332 0.000 1.076 112 K CB 0.688 33.227 32.500 0.064 0.000 0.853 112 K HN 0.252 nan 8.250 nan 0.000 0.463 113 R N 1.010 121.080 120.500 -0.717 0.000 2.272 113 R HA 0.337 4.677 4.340 -0.000 0.000 0.323 113 R C -0.809 175.146 176.300 -0.575 0.000 1.002 113 R CA -0.397 55.440 56.100 -0.439 0.000 0.900 113 R CB 0.413 30.560 30.300 -0.256 0.000 1.151 113 R HN 0.005 nan 8.270 nan 0.000 0.507 114 F N -0.065 119.834 119.950 -0.085 0.000 2.525 114 F HA 0.633 5.160 4.527 -0.000 0.000 0.346 114 F C 0.821 176.571 175.800 -0.083 0.000 1.072 114 F CA -1.010 56.942 58.000 -0.081 0.000 1.033 114 F CB 1.649 40.595 39.000 -0.090 0.000 1.324 114 F HN 0.209 nan 8.300 nan 0.000 0.491 115 S N 0.331 116.121 115.700 0.149 0.000 2.543 115 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 115 S C -1.174 173.451 174.600 0.041 0.000 1.152 115 S CA -0.751 57.483 58.200 0.057 0.000 0.910 115 S CB 0.609 63.818 63.200 0.015 0.000 1.105 115 S HN 0.572 nan 8.310 nan 0.000 0.465 116 L N 5.588 126.828 121.223 0.029 0.000 2.467 116 L HA 0.308 4.648 4.340 -0.000 0.000 0.270 116 L C -0.887 175.956 176.870 -0.046 0.000 1.205 116 L CA -1.615 53.231 54.840 0.011 0.000 0.828 116 L CB 0.423 42.509 42.059 0.046 0.000 1.101 116 L HN 0.594 nan 8.230 nan 0.000 0.479 117 P HA -0.234 nan 4.420 nan 0.000 0.218 117 P C 0.679 177.703 177.300 -0.459 0.000 1.152 117 P CA 1.784 64.683 63.100 -0.335 0.000 0.857 117 P CB 0.037 31.448 31.700 -0.482 0.000 0.787 118 H N -1.598 117.483 119.070 0.018 0.000 2.528 118 H HA 0.341 4.897 4.556 -0.000 0.000 0.282 118 H C 0.666 176.001 175.328 0.013 0.000 1.097 118 H CA -0.245 55.810 56.048 0.012 0.000 1.121 118 H CB 0.198 29.967 29.762 0.011 0.000 1.590 118 H HN 0.112 nan 8.280 nan 0.000 0.553 119 S N 1.628 117.370 115.700 0.070 0.000 2.608 119 S HA 0.342 4.812 4.470 -0.000 0.000 0.261 119 S C 0.876 175.498 174.600 0.037 0.000 1.314 119 S CA -0.583 57.650 58.200 0.055 0.000 0.992 119 S CB 1.195 64.416 63.200 0.035 0.000 0.935 119 S HN 0.590 nan 8.310 nan 0.000 0.564 120 R N -0.035 120.484 120.500 0.031 0.000 2.621 120 R HA 0.608 4.948 4.340 -0.000 0.000 0.284 120 R C -1.513 174.787 176.300 -0.000 0.000 0.998 120 R CA -0.729 55.384 56.100 0.022 0.000 0.895 120 R CB 0.648 30.980 30.300 0.054 0.000 1.195 120 R HN 0.368 nan 8.270 nan 0.000 0.450 121 I N 3.662 124.203 120.570 -0.049 0.000 2.525 121 I HA 0.529 4.699 4.170 -0.000 0.000 0.301 121 I C -0.058 175.952 176.117 -0.179 0.000 0.992 121 I CA -1.068 60.171 61.300 -0.102 0.000 1.162 121 I CB 1.514 39.438 38.000 -0.127 0.000 1.332 121 I HN 0.776 nan 8.210 nan 0.000 0.458 122 M N 7.232 126.694 119.600 -0.230 0.000 2.322 122 M HA 0.532 5.012 4.480 -0.000 0.000 0.286 122 M C -1.720 174.393 176.300 -0.313 0.000 1.111 122 M CA -0.427 54.631 55.300 -0.404 0.000 0.941 122 M CB 2.596 34.809 32.600 -0.643 0.000 1.671 122 M HN 0.622 nan 8.290 nan 0.000 0.470 123 I N 1.802 122.231 120.570 -0.234 0.000 2.846 123 I HA 0.832 5.002 4.170 -0.000 0.000 0.307 123 I C -0.898 175.249 176.117 0.050 0.000 1.053 123 I CA -0.604 60.660 61.300 -0.060 0.000 1.050 123 I CB 2.536 40.578 38.000 0.070 0.000 1.239 123 I HN 0.949 nan 8.210 nan 0.000 0.439 124 H N 1.304 120.368 119.070 -0.010 0.000 2.887 124 H HA 0.371 4.927 4.556 -0.000 0.000 0.290 124 H C -1.862 173.460 175.328 -0.010 0.000 1.429 124 H CA -1.252 54.788 56.048 -0.014 0.000 1.137 124 H CB 1.113 30.846 29.762 -0.049 0.000 1.824 124 H HN 0.786 nan 8.280 nan 0.000 0.520 125 Q N 0.328 120.036 119.800 -0.154 0.000 2.260 125 Q HA 0.535 4.875 4.340 -0.000 0.000 0.238 125 Q C -2.699 172.983 176.000 -0.530 0.000 0.948 125 Q CA -1.977 53.690 55.803 -0.227 0.000 0.895 125 Q CB 1.243 29.897 28.738 -0.140 0.000 1.218 125 Q HN 0.323 nan 8.270 nan 0.000 0.470 126 P HA 0.024 nan 4.420 nan 0.000 0.271 126 P C -0.971 176.182 177.300 -0.246 0.000 1.238 126 P CA 0.047 62.994 63.100 -0.255 0.000 0.794 126 P CB 0.432 32.050 31.700 -0.137 0.000 0.959 127 L N -0.340 120.791 121.223 -0.152 0.000 2.309 127 L HA 0.895 5.235 4.340 -0.000 0.000 0.261 127 L C 0.608 177.445 176.870 -0.055 0.000 1.021 127 L CA -0.400 54.382 54.840 -0.095 0.000 0.823 127 L CB 2.243 44.269 42.059 -0.055 0.000 1.366 127 L HN 0.639 nan 8.230 nan 0.000 0.423 128 G N -0.429 108.347 108.800 -0.039 0.000 2.317 128 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 128 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 128 G C -1.627 173.260 174.900 -0.022 0.000 1.287 128 G CA 0.054 45.138 45.100 -0.028 0.000 0.850 128 G HN 0.933 nan 8.290 nan 0.000 0.515 129 G N -1.706 107.084 108.800 -0.018 0.000 2.646 129 G HA2 0.960 4.920 3.960 -0.000 0.000 0.291 129 G HA3 0.960 4.920 3.960 -0.000 0.000 0.291 129 G C -1.027 173.865 174.900 -0.013 0.000 1.445 129 G CA 0.481 45.573 45.100 -0.014 0.000 0.814 129 G HN 2.069 nan 8.290 nan 0.000 0.495 130 A N 0.117 122.930 122.820 -0.011 0.000 2.549 130 A HA 0.914 5.234 4.320 -0.000 0.000 0.297 130 A C -0.848 176.731 177.584 -0.008 0.000 1.061 130 A CA -0.566 51.465 52.037 -0.010 0.000 0.690 130 A CB 1.991 20.984 19.000 -0.012 0.000 1.287 130 A HN 0.689 nan 8.150 nan 0.000 0.402 131 Q N -0.267 119.529 119.800 -0.007 0.000 2.416 131 Q HA 0.685 5.025 4.340 -0.000 0.000 0.281 131 Q C -0.033 175.963 176.000 -0.006 0.000 1.067 131 Q CA -0.240 55.559 55.803 -0.006 0.000 0.809 131 Q CB 2.764 31.499 28.738 -0.005 0.000 1.418 131 Q HN 2.124 nan 8.270 nan 0.000 0.411 132 G N 0.671 109.468 108.800 -0.005 0.000 2.250 132 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.252 132 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.252 132 G C -1.337 173.560 174.900 -0.005 0.000 1.325 132 G CA -0.925 44.172 45.100 -0.005 0.000 1.091 132 G HN 0.455 nan 8.290 nan 0.000 0.476 133 Q N -0.041 119.756 119.800 -0.005 0.000 2.382 133 Q HA 0.551 4.891 4.340 -0.000 0.000 0.229 133 Q C 1.773 177.770 176.000 -0.005 0.000 1.006 133 Q CA -0.029 55.771 55.803 -0.004 0.000 0.916 133 Q CB 1.340 30.076 28.738 -0.004 0.000 1.235 133 Q HN 1.113 nan 8.270 nan 0.000 0.512 134 A N 1.209 124.026 122.820 -0.005 0.000 1.892 134 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 134 A C 2.147 179.727 177.584 -0.006 0.000 1.188 134 A CA 2.374 54.408 52.037 -0.005 0.000 0.631 134 A CB -0.775 18.222 19.000 -0.005 0.000 0.822 134 A HN 0.731 nan 8.150 nan 0.000 0.447 135 S N 0.207 115.904 115.700 -0.005 0.000 2.370 135 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 135 S C 1.604 176.201 174.600 -0.006 0.000 1.033 135 S CA 1.501 59.697 58.200 -0.005 0.000 1.011 135 S CB -0.484 62.714 63.200 -0.005 0.000 0.852 135 S HN 0.664 nan 8.310 nan 0.000 0.457 136 D N 1.366 121.762 120.400 -0.006 0.000 2.097 136 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 136 D C 1.943 178.238 176.300 -0.008 0.000 0.984 136 D CA 0.843 54.839 54.000 -0.007 0.000 0.826 136 D CB -0.406 40.390 40.800 -0.006 0.000 0.973 136 D HN 0.367 nan 8.370 nan 0.000 0.460 137 I N 1.224 121.790 120.570 -0.008 0.000 2.226 137 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 137 I C 2.573 178.684 176.117 -0.010 0.000 1.100 137 I CA 1.098 62.392 61.300 -0.009 0.000 1.374 137 I CB -0.293 37.702 38.000 -0.009 0.000 1.057 137 I HN 0.009 nan 8.210 nan 0.000 0.413 138 E N 1.615 121.809 120.200 -0.009 0.000 2.118 138 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 138 E C 2.295 178.889 176.600 -0.010 0.000 0.992 138 E CA 1.350 57.745 56.400 -0.009 0.000 0.804 138 E CB -0.014 29.681 29.700 -0.008 0.000 0.741 138 E HN 0.477 nan 8.360 nan 0.000 0.458 139 I N 0.601 121.165 120.570 -0.010 0.000 2.133 139 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 139 I C 2.439 178.549 176.117 -0.012 0.000 1.074 139 I CA 1.041 62.335 61.300 -0.010 0.000 1.342 139 I CB -0.199 37.796 38.000 -0.009 0.000 1.053 139 I HN 0.187 nan 8.210 nan 0.000 0.404 140 I N -0.133 120.430 120.570 -0.012 0.000 2.208 140 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 140 I C 2.762 178.869 176.117 -0.018 0.000 1.097 140 I CA 1.360 62.651 61.300 -0.015 0.000 1.363 140 I CB -0.379 37.613 38.000 -0.014 0.000 1.051 140 I HN 0.223 nan 8.210 nan 0.000 0.413 141 S N 0.946 116.636 115.700 -0.017 0.000 2.353 141 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 141 S C 1.924 176.513 174.600 -0.019 0.000 1.035 141 S CA 1.842 60.030 58.200 -0.019 0.000 1.025 141 S CB -0.288 62.902 63.200 -0.016 0.000 0.902 141 S HN 0.424 nan 8.310 nan 0.000 0.440 142 N N 1.062 119.752 118.700 -0.016 0.000 2.120 142 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 142 N C 1.746 177.246 175.510 -0.017 0.000 1.024 142 N CA 1.371 54.412 53.050 -0.015 0.000 0.852 142 N CB -0.684 37.796 38.487 -0.012 0.000 1.003 142 N HN 0.494 nan 8.380 nan 0.000 0.424 143 E N 0.957 121.146 120.200 -0.018 0.000 2.077 143 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 143 E C 1.748 178.332 176.600 -0.027 0.000 0.989 143 E CA 0.826 57.214 56.400 -0.020 0.000 0.800 143 E CB -0.261 29.428 29.700 -0.019 0.000 0.746 143 E HN 0.215 nan 8.360 nan 0.000 0.452 144 I N 0.223 120.775 120.570 -0.030 0.000 2.252 144 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 144 I C 2.240 178.332 176.117 -0.041 0.000 1.102 144 I CA 0.826 62.102 61.300 -0.040 0.000 1.385 144 I CB -0.403 37.571 38.000 -0.043 0.000 1.064 144 I HN 0.154 nan 8.210 nan 0.000 0.414 145 L N -0.258 120.945 121.223 -0.033 0.000 2.042 145 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 145 L C 2.713 179.568 176.870 -0.026 0.000 1.076 145 L CA 1.442 56.264 54.840 -0.030 0.000 0.749 145 L CB -0.613 41.433 42.059 -0.023 0.000 0.893 145 L HN 0.232 nan 8.230 nan 0.000 0.432 146 R N 0.568 121.055 120.500 -0.022 0.000 2.075 146 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 146 R C 2.308 178.595 176.300 -0.022 0.000 1.126 146 R CA 1.247 57.337 56.100 -0.017 0.000 0.963 146 R CB -0.139 30.153 30.300 -0.014 0.000 0.858 146 R HN 0.301 nan 8.270 nan 0.000 0.435 147 L N 0.678 121.880 121.223 -0.035 0.000 2.201 147 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 147 L C 2.633 179.464 176.870 -0.064 0.000 1.105 147 L CA 1.172 55.981 54.840 -0.052 0.000 0.775 147 L CB -0.357 41.664 42.059 -0.064 0.000 0.913 147 L HN 0.251 nan 8.230 nan 0.000 0.440 148 K N 0.501 120.869 120.400 -0.053 0.000 2.057 148 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 148 K C 2.002 178.587 176.600 -0.024 0.000 1.050 148 K CA 1.427 57.684 56.287 -0.050 0.000 0.935 148 K CB -0.218 32.254 32.500 -0.048 0.000 0.715 148 K HN 0.286 nan 8.250 nan 0.000 0.439 149 G N 1.462 110.254 108.800 -0.013 0.000 2.464 149 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 149 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 149 G C 1.432 176.344 174.900 0.019 0.000 1.138 149 G CA 0.279 45.382 45.100 0.005 0.000 0.793 149 G HN 0.307 nan 8.290 nan 0.000 0.539 150 L N -0.147 121.082 121.223 0.010 0.000 2.017 150 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 150 L C 2.792 179.699 176.870 0.062 0.000 1.073 150 L CA 1.350 56.210 54.840 0.033 0.000 0.745 150 L CB -0.094 41.973 42.059 0.013 0.000 0.894 150 L HN 0.218 nan 8.230 nan 0.000 0.432 151 M N -0.698 118.904 119.600 0.004 0.000 2.419 151 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 151 M C 1.713 178.116 176.300 0.171 0.000 1.082 151 M CA 0.706 56.034 55.300 0.047 0.000 1.119 151 M CB -0.399 32.050 32.600 -0.252 0.000 1.398 151 M HN 0.286 nan 8.290 nan 0.000 0.453 152 N N 0.313 119.067 118.700 0.091 0.000 2.080 152 N HA -0.113 4.627 4.740 -0.000 0.000 0.189 152 N C 1.834 177.400 175.510 0.094 0.000 1.036 152 N CA 1.368 54.473 53.050 0.091 0.000 0.846 152 N CB -0.513 38.005 38.487 0.052 0.000 1.015 152 N HN 0.160 nan 8.380 nan 0.000 0.423 153 S N 0.806 116.553 115.700 0.079 0.000 2.368 153 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 153 S C 2.025 176.673 174.600 0.080 0.000 1.044 153 S CA 1.071 59.312 58.200 0.069 0.000 1.062 153 S CB -0.324 62.915 63.200 0.065 0.000 0.931 153 S HN 0.257 nan 8.310 nan 0.000 0.440 154 I N 0.869 121.517 120.570 0.129 0.000 2.315 154 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 154 I C 2.240 178.358 176.117 0.001 0.000 1.117 154 I CA 0.834 62.188 61.300 0.090 0.000 1.404 154 I CB -0.358 37.737 38.000 0.159 0.000 1.071 154 I HN 0.285 nan 8.210 nan 0.000 0.419 155 L N 0.676 121.946 121.223 0.078 0.000 2.012 155 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 155 L C 2.908 179.784 176.870 0.010 0.000 1.073 155 L CA 1.540 56.404 54.840 0.039 0.000 0.748 155 L CB -0.607 41.538 42.059 0.142 0.000 0.891 155 L HN 0.267 nan 8.230 nan 0.000 0.431 156 A N -0.727 122.108 122.820 0.025 0.000 1.865 156 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 156 A C 2.217 179.784 177.584 -0.028 0.000 1.191 156 A CA 2.047 54.080 52.037 -0.006 0.000 0.623 156 A CB -0.741 18.262 19.000 0.006 0.000 0.826 156 A HN 0.510 nan 8.150 nan 0.000 0.444 157 Q N -0.719 119.073 119.800 -0.014 0.000 2.226 157 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 157 Q C 1.138 177.114 176.000 -0.040 0.000 0.975 157 Q CA 1.642 57.435 55.803 -0.018 0.000 0.866 157 Q CB -0.091 28.652 28.738 0.008 0.000 0.915 157 Q HN 0.690 nan 8.270 nan 0.000 0.440 158 N N -0.755 117.906 118.700 -0.066 0.000 2.405 158 N HA -0.048 4.692 4.740 -0.000 0.000 0.175 158 N C 1.565 177.023 175.510 -0.085 0.000 1.051 158 N CA 1.122 54.118 53.050 -0.090 0.000 0.899 158 N CB 0.300 38.694 38.487 -0.154 0.000 1.000 158 N HN 0.253 nan 8.380 nan 0.000 0.451 159 S N -1.198 114.454 115.700 -0.082 0.000 2.470 159 S HA 0.280 4.750 4.470 -0.000 0.000 0.222 159 S C 1.557 176.078 174.600 -0.131 0.000 1.024 159 S CA 0.699 58.836 58.200 -0.106 0.000 0.931 159 S CB 0.310 63.434 63.200 -0.127 0.000 0.791 159 S HN 0.319 nan 8.310 nan 0.000 0.513 160 G N 0.620 109.356 108.800 -0.108 0.000 2.175 160 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 160 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 160 G C -0.061 174.764 174.900 -0.125 0.000 0.982 160 G CA 0.009 45.049 45.100 -0.100 0.000 0.641 160 G HN 0.495 nan 8.290 nan 0.000 0.527 161 Q N 0.934 120.634 119.800 -0.167 0.000 2.312 161 Q HA 0.542 4.882 4.340 -0.000 0.000 0.236 161 Q C 0.909 176.854 176.000 -0.092 0.000 0.965 161 Q CA 0.450 56.143 55.803 -0.183 0.000 0.894 161 Q CB 1.406 29.975 28.738 -0.282 0.000 1.225 161 Q HN 0.794 nan 8.270 nan 0.000 0.478 162 S N 0.585 116.244 115.700 -0.067 0.000 2.584 162 S HA 0.151 4.621 4.470 -0.000 0.000 0.273 162 S C 1.238 175.828 174.600 -0.017 0.000 1.311 162 S CA -0.719 57.460 58.200 -0.035 0.000 1.034 162 S CB 0.580 63.764 63.200 -0.027 0.000 0.939 162 S HN 0.733 nan 8.310 nan 0.000 0.513 163 L N 1.123 122.342 121.223 -0.006 0.000 2.089 163 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 163 L C 2.657 179.532 176.870 0.009 0.000 1.079 163 L CA 2.422 57.267 54.840 0.008 0.000 0.758 163 L CB -0.500 41.565 42.059 0.010 0.000 0.891 163 L HN 1.066 nan 8.230 nan 0.000 0.433 164 E N -0.732 119.469 120.200 0.001 0.000 2.106 164 E HA -0.318 4.032 4.350 -0.000 0.000 0.192 164 E C 2.103 178.703 176.600 0.000 0.000 0.984 164 E CA 1.291 57.690 56.400 -0.001 0.000 0.806 164 E CB 0.035 29.732 29.700 -0.006 0.000 0.750 164 E HN 0.466 nan 8.360 nan 0.000 0.458 165 Q N 0.518 120.319 119.800 0.002 0.000 2.046 165 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 165 Q C 2.066 178.095 176.000 0.049 0.000 0.975 165 Q CA 1.456 57.267 55.803 0.014 0.000 0.836 165 Q CB -0.184 28.555 28.738 0.001 0.000 0.896 165 Q HN 0.331 nan 8.270 nan 0.000 0.428 166 I N 0.579 121.190 120.570 0.068 0.000 2.208 166 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 166 I C 2.160 178.318 176.117 0.068 0.000 1.097 166 I CA 1.583 62.953 61.300 0.118 0.000 1.363 166 I CB -1.770 36.294 38.000 0.107 0.000 1.051 166 I HN 0.308 nan 8.210 nan 0.000 0.413 167 A N 0.625 123.465 122.820 0.034 0.000 1.933 167 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 167 A C 2.453 180.029 177.584 -0.012 0.000 1.175 167 A CA 2.027 54.071 52.037 0.012 0.000 0.628 167 A CB -0.547 18.456 19.000 0.005 0.000 0.814 167 A HN 0.430 nan 8.150 nan 0.000 0.444 168 K N -0.456 119.930 120.400 -0.023 0.000 2.025 168 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 168 K C 1.269 177.800 176.600 -0.116 0.000 1.049 168 K CA 1.777 58.030 56.287 -0.056 0.000 0.933 168 K CB -0.155 32.314 32.500 -0.051 0.000 0.714 168 K HN 0.358 nan 8.250 nan 0.000 0.438 169 D N -0.069 120.239 120.400 -0.153 0.000 2.123 169 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 169 D C 1.667 177.830 176.300 -0.227 0.000 0.976 169 D CA 1.780 55.548 54.000 -0.387 0.000 0.831 169 D CB -0.312 40.169 40.800 -0.532 0.000 0.974 169 D HN 0.465 nan 8.370 nan 0.000 0.469 170 T N -1.371 113.167 114.554 -0.028 0.000 3.215 170 T HA -0.058 4.292 4.350 -0.000 0.000 0.254 170 T C 1.280 175.988 174.700 0.015 0.000 1.149 170 T CA 0.348 62.481 62.100 0.055 0.000 1.042 170 T CB 0.151 69.079 68.868 0.099 0.000 0.966 170 T HN -0.170 nan 8.240 nan 0.000 0.534 171 D N 1.688 122.070 120.400 -0.030 0.000 2.182 171 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 171 D C 0.813 177.105 176.300 -0.014 0.000 0.986 171 D CA 1.021 55.003 54.000 -0.029 0.000 0.847 171 D CB 0.228 41.003 40.800 -0.041 0.000 0.942 171 D HN 0.438 nan 8.370 nan 0.000 0.467 172 R N 0.191 120.694 120.500 0.005 0.000 2.651 172 R HA 0.169 4.509 4.340 -0.000 0.000 0.278 172 R C -1.251 175.103 176.300 0.090 0.000 1.010 172 R CA -0.856 55.269 56.100 0.042 0.000 0.896 172 R CB 1.446 31.769 30.300 0.038 0.000 1.211 172 R HN -0.003 nan 8.270 nan 0.000 0.456 173 D N 2.167 122.638 120.400 0.119 0.000 2.923 173 D HA -0.186 4.454 4.640 -0.000 0.000 0.220 173 D C -0.573 175.786 176.300 0.099 0.000 1.099 173 D CA 1.323 55.360 54.000 0.060 0.000 0.807 173 D CB 0.160 40.992 40.800 0.053 0.000 1.155 173 D HN 0.173 nan 8.370 nan 0.000 0.524 174 F N 4.556 124.378 119.950 -0.215 0.000 2.359 174 F HA 0.264 4.791 4.527 -0.000 0.000 0.369 174 F C -1.318 174.334 175.800 -0.247 0.000 1.084 174 F CA -1.282 56.625 58.000 -0.155 0.000 1.096 174 F CB -0.017 38.899 39.000 -0.140 0.000 1.335 174 F HN 0.118 nan 8.300 nan 0.000 0.457 175 Y N 6.624 126.862 120.300 -0.105 0.000 2.308 175 Y HA 0.578 5.128 4.550 -0.000 0.000 0.329 175 Y C 0.487 176.164 175.900 -0.371 0.000 1.111 175 Y CA -0.513 57.450 58.100 -0.227 0.000 1.179 175 Y CB 1.264 39.669 38.460 -0.093 0.000 1.201 175 Y HN 0.594 nan 8.280 nan 0.000 0.483 176 M N 0.488 119.950 119.600 -0.229 0.000 2.569 176 M HA 0.684 5.164 4.480 -0.000 0.000 0.279 176 M C -0.870 175.356 176.300 -0.123 0.000 1.253 176 M CA -0.998 54.153 55.300 -0.249 0.000 0.867 176 M CB 2.157 34.471 32.600 -0.477 0.000 1.727 176 M HN 0.513 nan 8.290 nan 0.000 0.467 177 S N 1.246 116.896 115.700 -0.083 0.000 2.634 177 S HA 0.659 5.129 4.470 -0.000 0.000 0.261 177 S C 1.111 175.681 174.600 -0.051 0.000 1.271 177 S CA -0.120 58.056 58.200 -0.041 0.000 0.985 177 S CB 1.121 64.310 63.200 -0.018 0.000 0.968 177 S HN 0.974 nan 8.310 nan 0.000 0.568 178 A N 1.089 123.888 122.820 -0.034 0.000 1.865 178 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 178 A C 2.174 179.739 177.584 -0.033 0.000 1.191 178 A CA 1.984 53.999 52.037 -0.036 0.000 0.623 178 A CB -1.150 17.825 19.000 -0.040 0.000 0.826 178 A HN 0.959 nan 8.150 nan 0.000 0.444 179 K N -0.151 120.231 120.400 -0.031 0.000 2.032 179 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 179 K C 1.893 178.488 176.600 -0.009 0.000 1.048 179 K CA 1.848 58.124 56.287 -0.018 0.000 0.927 179 K CB -0.230 32.261 32.500 -0.015 0.000 0.712 179 K HN 0.644 nan 8.250 nan 0.000 0.441 180 E N -0.053 120.135 120.200 -0.019 0.000 2.106 180 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 180 E C 1.951 178.550 176.600 -0.002 0.000 0.984 180 E CA 0.964 57.356 56.400 -0.012 0.000 0.806 180 E CB -0.122 29.545 29.700 -0.054 0.000 0.750 180 E HN 0.452 nan 8.360 nan 0.000 0.458 181 A N 1.621 124.415 122.820 -0.043 0.000 2.070 181 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 181 A C 2.038 179.643 177.584 0.035 0.000 1.159 181 A CA 1.259 53.282 52.037 -0.024 0.000 0.656 181 A CB -0.301 18.659 19.000 -0.067 0.000 0.800 181 A HN 0.045 nan 8.150 nan 0.000 0.453 182 K N -0.086 120.323 120.400 0.014 0.000 2.044 182 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 182 K C 1.702 178.318 176.600 0.026 0.000 1.049 182 K CA 1.326 57.616 56.287 0.004 0.000 0.945 182 K CB -0.145 32.349 32.500 -0.010 0.000 0.724 182 K HN 0.572 nan 8.250 nan 0.000 0.440 183 E N -0.559 119.669 120.200 0.047 0.000 2.204 183 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 183 E C 1.637 178.296 176.600 0.098 0.000 0.990 183 E CA 0.938 57.373 56.400 0.058 0.000 0.821 183 E CB -0.098 29.641 29.700 0.065 0.000 0.750 183 E HN 0.327 nan 8.360 nan 0.000 0.477 184 Y N -0.080 120.214 120.300 -0.010 0.000 2.373 184 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 184 Y C 1.656 177.554 175.900 -0.003 0.000 1.129 184 Y CA 1.467 59.573 58.100 0.010 0.000 1.226 184 Y CB 0.475 38.941 38.460 0.009 0.000 1.000 184 Y HN 0.100 nan 8.280 nan 0.000 0.549 185 G N -1.206 107.611 108.800 0.028 0.000 2.231 185 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.206 185 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.206 185 G C 1.046 175.933 174.900 -0.022 0.000 0.996 185 G CA 0.277 45.347 45.100 -0.050 0.000 0.645 185 G HN 0.356 nan 8.290 nan 0.000 0.498 186 L N 0.837 122.094 121.223 0.058 0.000 2.017 186 L HA 0.200 4.540 4.340 -0.000 0.000 0.208 186 L C 1.926 178.766 176.870 -0.049 0.000 1.073 186 L CA 1.933 56.787 54.840 0.024 0.000 0.745 186 L CB -0.442 41.654 42.059 0.062 0.000 0.894 186 L HN 0.638 nan 8.230 nan 0.000 0.432 187 I N -5.342 115.195 120.570 -0.055 0.000 3.023 187 I HA 0.338 4.508 4.170 -0.000 0.000 0.312 187 I C 0.067 176.105 176.117 -0.132 0.000 1.056 187 I CA -0.825 60.409 61.300 -0.111 0.000 1.033 187 I CB 1.446 39.386 38.000 -0.099 0.000 1.233 187 I HN -0.166 nan 8.210 nan 0.000 0.462 188 D N 0.713 120.980 120.400 -0.222 0.000 2.269 188 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 188 D C 0.197 176.398 176.300 -0.164 0.000 0.962 188 D CA 1.213 55.082 54.000 -0.219 0.000 0.884 188 D CB 0.588 41.189 40.800 -0.331 0.000 1.023 188 D HN 0.459 nan 8.370 nan 0.000 0.484 189 K N 0.135 120.424 120.400 -0.184 0.000 2.536 189 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 189 K C -1.736 174.909 176.600 0.076 0.000 0.965 189 K CA -0.562 55.718 56.287 -0.013 0.000 0.860 189 K CB 2.913 35.467 32.500 0.089 0.000 1.423 189 K HN -0.324 nan 8.250 nan 0.000 0.438 190 V N 4.403 124.361 119.914 0.073 0.000 2.311 190 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 190 V C 0.152 176.285 176.094 0.065 0.000 1.022 190 V CA -0.715 61.621 62.300 0.060 0.000 0.830 190 V CB 0.958 32.783 31.823 0.004 0.000 1.012 190 V HN 0.663 nan 8.190 nan 0.000 0.452 191 L N 6.794 128.068 121.223 0.084 0.000 2.597 191 L HA 0.081 4.421 4.340 -0.000 0.000 0.261 191 L C 1.072 177.939 176.870 -0.005 0.000 1.389 191 L CA 0.491 55.345 54.840 0.024 0.000 1.203 191 L CB -0.672 41.373 42.059 -0.023 0.000 1.401 191 L HN 0.786 nan 8.230 nan 0.000 0.443 192 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 192 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481