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 3h2d_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVNFINPFLQ SLLNVISTXA SLELTPGKPQ IKTDNLAKGD VSGLIGXVGP DATA SEQUENCE QTKGSLSITF EQKLVLQIXQ NXLGENPGKI NEEVTDLVGE ITNXVTGGAK DATA SEQUENCE NLLGQKGYEF EXATPXVVSG QGHTISHKAN GTKIIXPFTS SYGTAFIEVC DATA SEQUENCE FE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.010 0.000 1.280 2 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 3 V N 1.283 121.183 119.914 -0.023 0.000 2.307 3 V HA -0.086 4.028 4.120 -0.011 0.000 0.245 3 V C 1.893 177.991 176.094 0.007 0.000 1.045 3 V CA 2.873 65.176 62.300 0.005 0.000 1.024 3 V CB -1.177 30.641 31.823 -0.008 0.000 0.651 3 V HN 0.534 nan 8.190 nan 0.000 0.449 4 N N -0.381 118.274 118.700 -0.076 0.000 2.061 4 N HA -0.199 4.534 4.740 -0.011 0.000 0.193 4 N C 1.466 176.990 175.510 0.023 0.000 1.030 4 N CA 2.226 55.213 53.050 -0.104 0.000 0.856 4 N CB -0.325 37.976 38.487 -0.309 0.000 1.023 4 N HN 0.518 nan 8.380 nan 0.000 0.424 5 F N -0.100 119.811 119.950 -0.064 0.000 2.335 5 F HA 0.269 4.789 4.527 -0.011 0.000 0.296 5 F C 1.990 177.900 175.800 0.183 0.000 1.091 5 F CA 0.128 58.074 58.000 -0.090 0.000 1.399 5 F CB -0.383 38.419 39.000 -0.329 0.000 1.067 5 F HN 0.090 nan 8.300 nan 0.000 0.520 6 I N -0.508 120.296 120.570 0.391 0.000 2.703 6 I HA -0.152 4.012 4.170 -0.011 0.000 0.259 6 I C 1.816 178.136 176.117 0.339 0.000 1.151 6 I CA 0.355 61.916 61.300 0.434 0.000 1.470 6 I CB -0.278 37.879 38.000 0.261 0.000 1.112 6 I HN -0.012 nan 8.210 nan 0.000 0.437 7 N N 1.342 120.157 118.700 0.191 0.000 2.166 7 N HA -0.129 4.605 4.740 -0.011 0.000 0.186 7 N C -0.836 174.723 175.510 0.082 0.000 1.019 7 N CA 1.430 54.550 53.050 0.117 0.000 0.856 7 N CB -1.588 36.939 38.487 0.066 0.000 0.993 7 N HN 0.218 nan 8.380 nan 0.000 0.426 8 P HA -0.098 nan 4.420 nan 0.000 0.216 8 P C 1.169 178.363 177.300 -0.177 0.000 1.153 8 P CA 1.038 64.051 63.100 -0.146 0.000 0.858 8 P CB -0.112 31.392 31.700 -0.327 0.000 0.789 9 F N -1.221 118.748 119.950 0.031 0.000 2.146 9 F HA -0.116 4.404 4.527 -0.012 0.000 0.298 9 F C 2.310 178.142 175.800 0.054 0.000 1.096 9 F CA 1.136 59.157 58.000 0.035 0.000 1.275 9 F CB -1.407 37.612 39.000 0.033 0.000 1.008 9 F HN -0.198 nan 8.300 nan 0.000 0.480 10 L N -0.774 120.593 121.223 0.239 0.000 2.046 10 L HA -0.245 4.089 4.340 -0.011 0.000 0.208 10 L C 2.675 179.637 176.870 0.153 0.000 1.077 10 L CA 1.556 56.506 54.840 0.183 0.000 0.747 10 L CB -1.138 41.000 42.059 0.133 0.000 0.896 10 L HN 0.117 nan 8.230 nan 0.000 0.432 11 Q N -0.656 119.201 119.800 0.095 0.000 2.119 11 Q HA -0.185 4.148 4.340 -0.011 0.000 0.201 11 Q C 2.576 178.608 176.000 0.054 0.000 0.972 11 Q CA 1.666 57.510 55.803 0.067 0.000 0.847 11 Q CB -0.187 28.570 28.738 0.032 0.000 0.903 11 Q HN 0.615 nan 8.270 nan 0.000 0.433 12 S N -0.423 115.297 115.700 0.034 0.000 2.368 12 S HA -0.119 4.344 4.470 -0.011 0.000 0.224 12 S C 1.807 176.434 174.600 0.045 0.000 1.029 12 S CA 1.374 59.586 58.200 0.020 0.000 0.988 12 S CB -0.430 62.761 63.200 -0.015 0.000 0.838 12 S HN 0.502 nan 8.310 nan 0.000 0.462 13 L N 1.900 123.173 121.223 0.082 0.000 2.017 13 L HA 0.069 4.403 4.340 -0.011 0.000 0.208 13 L C 2.174 179.039 176.870 -0.008 0.000 1.073 13 L CA 1.686 56.553 54.840 0.045 0.000 0.745 13 L CB -0.936 41.177 42.059 0.090 0.000 0.894 13 L HN 0.394 nan 8.230 nan 0.000 0.432 14 L N -0.396 120.884 121.223 0.094 0.000 2.013 14 L HA -0.286 4.047 4.340 -0.011 0.000 0.212 14 L C 2.404 179.293 176.870 0.033 0.000 1.073 14 L CA 1.799 56.700 54.840 0.103 0.000 0.753 14 L CB -0.863 41.297 42.059 0.169 0.000 0.890 14 L HN 0.443 nan 8.230 nan 0.000 0.432 15 N N 0.023 118.740 118.700 0.030 0.000 2.084 15 N HA -0.163 4.570 4.740 -0.011 0.000 0.190 15 N C 1.681 177.189 175.510 -0.003 0.000 1.030 15 N CA 1.469 54.527 53.050 0.014 0.000 0.849 15 N CB -0.179 38.315 38.487 0.012 0.000 1.012 15 N HN 0.045 nan 8.380 nan 0.000 0.423 16 V N 1.791 121.699 119.914 -0.011 0.000 2.407 16 V HA -0.202 3.911 4.120 -0.011 0.000 0.248 16 V C 2.159 178.229 176.094 -0.041 0.000 1.055 16 V CA 1.792 64.080 62.300 -0.020 0.000 1.049 16 V CB -0.798 31.019 31.823 -0.010 0.000 0.662 16 V HN 0.559 nan 8.190 nan 0.000 0.455 17 I N -0.249 120.275 120.570 -0.076 0.000 3.059 17 I HA -0.032 4.131 4.170 -0.011 0.000 0.270 17 I C 2.427 178.519 176.117 -0.041 0.000 1.238 17 I CA 1.282 62.527 61.300 -0.091 0.000 1.478 17 I CB -0.575 37.300 38.000 -0.207 0.000 1.097 17 I HN 0.355 nan 8.210 nan 0.000 0.455 18 S N 1.406 117.096 115.700 -0.016 0.000 2.442 18 S HA -0.119 4.344 4.470 -0.011 0.000 0.236 18 S C 1.456 176.055 174.600 -0.001 0.000 1.007 18 S CA 0.826 59.029 58.200 0.005 0.000 0.965 18 S CB -1.482 61.727 63.200 0.015 0.000 0.773 18 S HN 0.760 nan 8.310 nan 0.000 0.504 22 S N 0.883 116.602 115.700 0.031 0.000 2.378 22 S HA -0.246 4.217 4.470 -0.011 0.000 0.229 22 S C 1.920 176.588 174.600 0.114 0.000 1.052 22 S CA 2.061 60.292 58.200 0.052 0.000 1.084 22 S CB -0.731 62.478 63.200 0.016 0.000 0.950 22 S HN 0.623 nan 8.310 nan 0.000 0.440 23 L N 0.835 122.115 121.223 0.095 0.000 2.191 23 L HA 0.090 4.424 4.340 -0.011 0.000 0.212 23 L C 1.500 178.499 176.870 0.215 0.000 1.103 23 L CA 1.035 55.996 54.840 0.201 0.000 0.769 23 L CB -1.826 40.285 42.059 0.085 0.000 0.908 23 L HN 0.694 nan 8.230 nan 0.000 0.438 24 E N 0.881 121.153 120.200 0.120 0.000 2.302 24 E HA -0.207 4.137 4.350 -0.011 0.000 0.186 24 E C -0.280 176.376 176.600 0.093 0.000 1.444 24 E CA 0.641 57.094 56.400 0.087 0.000 0.671 24 E CB -2.604 27.137 29.700 0.067 0.000 1.122 24 E HN 0.445 nan 8.360 nan 0.000 0.366 25 L N 1.034 122.317 121.223 0.101 0.000 2.276 25 L HA 0.535 4.869 4.340 -0.011 0.000 0.286 25 L C 0.765 177.725 176.870 0.151 0.000 1.061 25 L CA -0.424 54.496 54.840 0.133 0.000 0.807 25 L CB 1.931 44.065 42.059 0.125 0.000 1.177 25 L HN 0.433 nan 8.230 nan 0.000 0.429 26 T N 5.033 119.664 114.554 0.128 0.000 2.770 26 T HA 0.339 4.682 4.350 -0.011 0.000 0.297 26 T C -2.430 172.294 174.700 0.041 0.000 0.997 26 T CA -1.213 60.933 62.100 0.076 0.000 0.949 26 T CB 1.152 70.035 68.868 0.026 0.000 0.941 26 T HN 0.332 nan 8.240 nan 0.000 0.457 27 P HA 0.306 nan 4.420 nan 0.000 0.278 27 P C 0.330 177.480 177.300 -0.249 0.000 1.238 27 P CA -0.201 62.709 63.100 -0.317 0.000 0.794 27 P CB 0.995 32.547 31.700 -0.245 0.000 0.955 28 G N 1.269 109.873 108.800 -0.326 0.000 2.525 28 G HA2 0.322 4.275 3.960 -0.011 0.000 0.287 28 G HA3 0.322 4.275 3.960 -0.011 0.000 0.287 28 G C -0.695 174.102 174.900 -0.172 0.000 1.350 28 G CA -0.449 44.536 45.100 -0.191 0.000 1.039 28 G HN 0.534 nan 8.290 nan 0.000 0.513 29 K N 0.860 121.196 120.400 -0.106 0.000 2.258 29 K HA 0.443 4.757 4.320 -0.011 0.000 0.284 29 K C -2.282 174.275 176.600 -0.073 0.000 1.051 29 K CA -1.442 54.799 56.287 -0.077 0.000 0.923 29 K CB 0.794 33.265 32.500 -0.048 0.000 1.046 29 K HN 0.440 nan 8.250 nan 0.000 0.474 30 P HA 0.203 nan 4.420 nan 0.000 0.268 30 P C -0.770 176.511 177.300 -0.033 0.000 1.205 30 P CA -0.009 63.062 63.100 -0.049 0.000 0.771 30 P CB 0.486 32.169 31.700 -0.029 0.000 0.858 31 Q N 0.710 120.491 119.800 -0.031 0.000 2.511 31 Q HA 0.468 4.801 4.340 -0.011 0.000 0.289 31 Q C -0.501 175.481 176.000 -0.030 0.000 1.021 31 Q CA -1.033 54.754 55.803 -0.026 0.000 0.785 31 Q CB 1.890 30.613 28.738 -0.025 0.000 1.472 31 Q HN 0.336 nan 8.270 nan 0.000 0.411 32 I N 1.754 122.308 120.570 -0.026 0.000 2.618 32 I HA 0.018 4.182 4.170 -0.011 0.000 0.284 32 I C 0.395 176.489 176.117 -0.037 0.000 1.146 32 I CA 0.242 61.523 61.300 -0.030 0.000 1.425 32 I CB 0.188 38.175 38.000 -0.022 0.000 1.383 32 I HN 0.303 nan 8.210 nan 0.000 0.562 33 K N 5.172 125.542 120.400 -0.050 0.000 2.379 33 K HA 0.148 4.461 4.320 -0.011 0.000 0.284 33 K C 0.207 176.780 176.600 -0.045 0.000 1.044 33 K CA -0.007 56.246 56.287 -0.057 0.000 0.974 33 K CB 0.490 32.944 32.500 -0.077 0.000 0.962 33 K HN 0.782 nan 8.250 nan 0.000 0.474 34 T N 0.587 115.116 114.554 -0.043 0.000 3.571 34 T HA 0.197 4.541 4.350 -0.011 0.000 0.292 34 T C -1.018 173.659 174.700 -0.038 0.000 0.994 34 T CA -0.718 61.362 62.100 -0.034 0.000 0.996 34 T CB -0.233 68.619 68.868 -0.026 0.000 1.185 34 T HN 0.742 nan 8.240 nan 0.000 0.482 35 D N -1.032 119.338 120.400 -0.051 0.000 2.713 35 D HA 0.328 4.961 4.640 -0.011 0.000 0.306 35 D C -0.423 175.836 176.300 -0.069 0.000 1.299 35 D CA -0.314 53.655 54.000 -0.052 0.000 0.823 35 D CB 0.171 40.941 40.800 -0.050 0.000 1.353 35 D HN 0.057 nan 8.370 nan 0.000 0.447 36 N N -1.329 117.331 118.700 -0.066 0.000 2.538 36 N HA 0.540 5.273 4.740 -0.011 0.000 0.291 36 N C 1.341 176.790 175.510 -0.101 0.000 1.323 36 N CA 0.268 53.271 53.050 -0.079 0.000 0.934 36 N CB -0.288 38.169 38.487 -0.051 0.000 1.255 36 N HN 0.771 nan 8.380 nan 0.000 0.509 37 L N -1.898 119.249 121.223 -0.127 0.000 2.446 37 L HA 0.774 5.107 4.340 -0.011 0.000 0.219 37 L C 1.861 178.589 176.870 -0.237 0.000 1.116 37 L CA 1.152 55.912 54.840 -0.134 0.000 0.844 37 L CB -1.180 40.823 42.059 -0.095 0.000 0.970 37 L HN 0.739 nan 8.230 nan 0.000 0.457 38 A N 1.172 123.747 122.820 -0.408 0.000 2.666 38 A HA 0.453 4.767 4.320 -0.011 0.000 0.301 38 A C 0.582 177.836 177.584 -0.549 0.000 1.470 38 A CA -0.207 51.312 52.037 -0.863 0.000 1.159 38 A CB -0.814 17.431 19.000 -1.260 0.000 1.116 38 A HN 0.683 nan 8.150 nan 0.000 0.548 39 K N 1.150 121.369 120.400 -0.302 0.000 2.118 39 K HA 0.708 5.021 4.320 -0.011 0.000 0.254 39 K C 0.385 176.958 176.600 -0.046 0.000 0.961 39 K CA -0.182 56.010 56.287 -0.158 0.000 0.876 39 K CB 2.081 34.533 32.500 -0.080 0.000 1.077 39 K HN 0.680 nan 8.250 nan 0.000 0.440 40 G N 0.074 108.749 108.800 -0.207 0.000 2.663 40 G HA2 0.175 4.128 3.960 -0.011 0.000 0.299 40 G HA3 0.175 4.128 3.960 -0.011 0.000 0.299 40 G C -0.848 173.885 174.900 -0.278 0.000 1.372 40 G CA -0.451 44.573 45.100 -0.127 0.000 0.781 40 G HN 0.522 nan 8.290 nan 0.000 0.491 41 D N -1.393 118.992 120.400 -0.025 0.000 2.454 41 D HA 0.220 4.854 4.640 -0.011 0.000 0.219 41 D C 0.145 176.621 176.300 0.294 0.000 1.081 41 D CA 0.486 54.556 54.000 0.117 0.000 0.867 41 D CB 2.114 42.980 40.800 0.108 0.000 1.054 41 D HN 0.253 nan 8.370 nan 0.000 0.500 42 V N 0.272 120.382 119.914 0.326 0.000 2.851 42 V HA 0.525 4.638 4.120 -0.011 0.000 0.307 42 V C -1.581 174.766 176.094 0.422 0.000 1.129 42 V CA -0.278 62.240 62.300 0.364 0.000 0.932 42 V CB 2.231 34.173 31.823 0.199 0.000 1.024 42 V HN -0.069 nan 8.190 nan 0.000 0.426 43 S N 3.525 119.447 115.700 0.371 0.000 2.549 43 S HA 0.828 5.291 4.470 -0.011 0.000 0.280 43 S C -0.159 174.566 174.600 0.208 0.000 1.109 43 S CA -0.185 58.208 58.200 0.322 0.000 0.905 43 S CB 1.939 65.358 63.200 0.365 0.000 1.081 43 S HN 1.289 nan 8.310 nan 0.000 0.477 44 G N 1.255 110.178 108.800 0.204 0.000 2.343 44 G HA2 0.668 4.621 3.960 -0.011 0.000 0.319 44 G HA3 0.668 4.621 3.960 -0.011 0.000 0.319 44 G C -1.453 173.504 174.900 0.095 0.000 1.126 44 G CA -0.348 44.834 45.100 0.137 0.000 0.889 44 G HN 0.426 nan 8.290 nan 0.000 0.457 45 L N 1.705 122.960 121.223 0.054 0.000 2.401 45 L HA 0.692 5.025 4.340 -0.011 0.000 0.266 45 L C -0.343 176.534 176.870 0.012 0.000 0.991 45 L CA -0.696 54.156 54.840 0.019 0.000 0.818 45 L CB 2.364 44.409 42.059 -0.024 0.000 1.321 45 L HN 0.562 nan 8.230 nan 0.000 0.413 46 I N 0.245 120.817 120.570 0.003 0.000 2.775 46 I HA 0.720 4.884 4.170 -0.011 0.000 0.295 46 I C -0.220 175.893 176.117 -0.007 0.000 1.287 46 I CA -0.222 61.084 61.300 0.011 0.000 1.029 46 I CB 2.036 40.062 38.000 0.043 0.000 1.282 46 I HN 0.637 nan 8.210 nan 0.000 0.426 50 G N 3.036 111.618 108.800 -0.363 0.000 3.022 50 G HA2 0.844 4.797 3.960 -0.011 0.000 0.284 50 G HA3 0.844 4.797 3.960 -0.011 0.000 0.284 50 G C -3.217 171.325 174.900 -0.596 0.000 1.375 50 G CA -1.459 43.049 45.100 -0.986 0.000 0.902 50 G HN 0.491 nan 8.290 nan 0.000 0.538 51 P HA 0.147 nan 4.420 nan 0.000 0.264 51 P C -0.386 176.838 177.300 -0.125 0.000 1.229 51 P CA 0.479 63.445 63.100 -0.223 0.000 0.780 51 P CB 0.593 32.270 31.700 -0.039 0.000 0.808 52 Q N -1.195 118.563 119.800 -0.071 0.000 2.468 52 Q HA -0.207 4.127 4.340 -0.011 0.000 0.256 52 Q C 0.173 176.171 176.000 -0.003 0.000 0.984 52 Q CA 1.273 57.068 55.803 -0.013 0.000 1.110 52 Q CB -2.079 26.677 28.738 0.030 0.000 1.527 52 Q HN 0.562 nan 8.270 nan 0.000 0.535 53 T N -0.934 113.582 114.554 -0.063 0.000 2.843 53 T HA 0.626 4.969 4.350 -0.011 0.000 0.302 53 T C -1.855 172.867 174.700 0.038 0.000 1.232 53 T CA -0.508 61.595 62.100 0.004 0.000 1.009 53 T CB 1.654 70.534 68.868 0.020 0.000 1.254 53 T HN 0.310 nan 8.240 nan 0.000 0.504 54 K N 0.831 121.346 120.400 0.192 0.000 2.536 54 K HA 0.866 5.180 4.320 -0.011 0.000 0.269 54 K C -0.443 176.373 176.600 0.361 0.000 0.965 54 K CA -1.084 55.349 56.287 0.243 0.000 0.860 54 K CB 1.867 34.439 32.500 0.121 0.000 1.423 54 K HN 0.918 nan 8.250 nan 0.000 0.438 55 G N -0.031 108.918 108.800 0.249 0.000 2.428 55 G HA2 0.519 4.472 3.960 -0.011 0.000 0.305 55 G HA3 0.519 4.472 3.960 -0.011 0.000 0.305 55 G C -1.657 173.159 174.900 -0.140 0.000 1.260 55 G CA -0.336 44.750 45.100 -0.023 0.000 0.853 55 G HN 1.077 nan 8.290 nan 0.000 0.480 56 S N -1.475 114.030 115.700 -0.326 0.000 2.550 56 S HA 0.800 5.263 4.470 -0.011 0.000 0.270 56 S C -1.364 173.117 174.600 -0.198 0.000 1.145 56 S CA -0.659 57.448 58.200 -0.155 0.000 0.852 56 S CB 1.919 65.123 63.200 0.006 0.000 1.119 56 S HN 1.672 nan 8.310 nan 0.000 0.465 57 L N 1.616 122.794 121.223 -0.076 0.000 2.445 57 L HA 0.868 5.201 4.340 -0.011 0.000 0.262 57 L C -1.111 175.814 176.870 0.092 0.000 0.974 57 L CA -0.184 54.617 54.840 -0.066 0.000 0.822 57 L CB 2.150 44.066 42.059 -0.237 0.000 1.339 57 L HN 1.166 nan 8.230 nan 0.000 0.409 58 S N 4.005 119.786 115.700 0.134 0.000 2.549 58 S HA 0.766 5.229 4.470 -0.011 0.000 0.280 58 S C -0.991 173.656 174.600 0.078 0.000 1.109 58 S CA -0.737 57.539 58.200 0.126 0.000 0.905 58 S CB 1.761 65.078 63.200 0.195 0.000 1.081 58 S HN 0.527 nan 8.310 nan 0.000 0.477 59 I N 1.880 122.486 120.570 0.059 0.000 2.447 59 I HA 0.416 4.579 4.170 -0.011 0.000 0.287 59 I C -0.638 175.418 176.117 -0.101 0.000 1.023 59 I CA -0.425 60.841 61.300 -0.057 0.000 1.083 59 I CB 2.345 40.301 38.000 -0.073 0.000 1.245 59 I HN 0.619 nan 8.210 nan 0.000 0.434 60 T N 5.853 120.305 114.554 -0.169 0.000 2.807 60 T HA 0.659 5.002 4.350 -0.011 0.000 0.279 60 T C -0.746 173.816 174.700 -0.230 0.000 0.993 60 T CA -0.357 61.729 62.100 -0.024 0.000 0.970 60 T CB 0.895 69.838 68.868 0.124 0.000 0.950 60 T HN 0.130 nan 8.240 nan 0.000 0.441 61 F N 1.011 121.028 119.950 0.111 0.000 2.563 61 F HA 0.424 4.943 4.527 -0.013 0.000 0.316 61 F C 0.745 176.578 175.800 0.056 0.000 1.076 61 F CA -1.225 56.811 58.000 0.061 0.000 0.921 61 F CB 1.463 40.483 39.000 0.033 0.000 1.209 61 F HN 0.448 nan 8.300 nan 0.000 0.462 62 E N 1.229 121.566 120.200 0.228 0.000 2.383 62 E HA 0.016 4.359 4.350 -0.011 0.000 0.264 62 E C 0.733 177.423 176.600 0.150 0.000 1.050 62 E CA -0.174 56.320 56.400 0.156 0.000 0.896 62 E CB 1.002 30.771 29.700 0.116 0.000 0.982 62 E HN 0.708 nan 8.360 nan 0.000 0.424 63 Q N 3.169 123.033 119.800 0.106 0.000 2.077 63 Q HA -0.300 4.033 4.340 -0.011 0.000 0.206 63 Q C 1.958 177.992 176.000 0.056 0.000 0.989 63 Q CA 1.973 57.819 55.803 0.072 0.000 0.853 63 Q CB 0.042 28.815 28.738 0.059 0.000 0.907 63 Q HN 0.450 nan 8.270 nan 0.000 0.418 64 K N -0.250 120.194 120.400 0.074 0.000 2.147 64 K HA -0.190 4.123 4.320 -0.011 0.000 0.205 64 K C 2.065 178.714 176.600 0.082 0.000 1.049 64 K CA 1.198 57.535 56.287 0.083 0.000 0.936 64 K CB -0.130 32.437 32.500 0.112 0.000 0.722 64 K HN 0.274 nan 8.250 nan 0.000 0.446 65 L N 0.548 121.832 121.223 0.102 0.000 2.044 65 L HA -0.073 4.260 4.340 -0.011 0.000 0.205 65 L C 2.061 178.919 176.870 -0.020 0.000 1.075 65 L CA 1.258 56.155 54.840 0.096 0.000 0.747 65 L CB -0.615 41.547 42.059 0.172 0.000 0.903 65 L HN 0.002 nan 8.230 nan 0.000 0.435 66 V N -0.387 119.498 119.914 -0.047 0.000 2.407 66 V HA -0.258 3.855 4.120 -0.011 0.000 0.248 66 V C 2.492 178.468 176.094 -0.197 0.000 1.055 66 V CA 1.984 64.132 62.300 -0.254 0.000 1.049 66 V CB -0.219 31.403 31.823 -0.335 0.000 0.662 66 V HN 0.504 nan 8.190 nan 0.000 0.455 67 L N -0.658 120.496 121.223 -0.115 0.000 2.093 67 L HA -0.173 4.161 4.340 -0.011 0.000 0.208 67 L C 2.573 179.355 176.870 -0.147 0.000 1.085 67 L CA 1.686 56.462 54.840 -0.107 0.000 0.755 67 L CB -0.561 41.463 42.059 -0.057 0.000 0.904 67 L HN 0.355 nan 8.230 nan 0.000 0.435 68 Q N 0.496 120.174 119.800 -0.203 0.000 2.167 68 Q HA -0.015 4.319 4.340 -0.011 0.000 0.202 68 Q C 1.022 176.859 176.000 -0.273 0.000 0.970 68 Q CA 0.965 56.568 55.803 -0.334 0.000 0.855 68 Q CB -0.087 28.223 28.738 -0.714 0.000 0.911 68 Q HN 0.364 nan 8.270 nan 0.000 0.438 75 G N 1.545 110.317 108.800 -0.046 0.000 2.148 75 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.254 75 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.254 75 G C 0.029 174.906 174.900 -0.038 0.000 0.981 75 G CA 0.910 45.987 45.100 -0.040 0.000 0.670 75 G HN 0.616 nan 8.290 nan 0.000 0.528 76 E N -1.069 119.104 120.200 -0.044 0.000 2.433 76 E HA 0.639 4.982 4.350 -0.011 0.000 0.278 76 E C -0.763 175.808 176.600 -0.049 0.000 0.976 76 E CA -0.786 55.590 56.400 -0.040 0.000 0.793 76 E CB 1.320 31.000 29.700 -0.033 0.000 1.311 76 E HN 0.659 nan 8.360 nan 0.000 0.460 77 N N -0.669 118.006 118.700 -0.042 0.000 2.446 77 N HA 0.353 5.087 4.740 -0.011 0.000 0.272 77 N C -2.459 173.032 175.510 -0.031 0.000 1.127 77 N CA -1.293 51.730 53.050 -0.044 0.000 0.896 77 N CB 1.984 40.437 38.487 -0.057 0.000 1.658 77 N HN 0.327 nan 8.380 nan 0.000 0.483 78 P HA 0.184 nan 4.420 nan 0.000 0.249 78 P C 0.634 177.926 177.300 -0.013 0.000 1.229 78 P CA 0.802 63.890 63.100 -0.019 0.000 0.788 78 P CB -0.004 31.684 31.700 -0.019 0.000 1.072 79 G N 1.179 109.970 108.800 -0.014 0.000 2.153 79 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.252 79 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.252 79 G C -0.035 174.865 174.900 0.000 0.000 0.994 79 G CA 0.639 45.736 45.100 -0.005 0.000 0.698 79 G HN 0.720 nan 8.290 nan 0.000 0.521 80 K N -1.568 118.830 120.400 -0.004 0.000 2.642 80 K HA 0.617 4.930 4.320 -0.011 0.000 0.290 80 K C -0.681 175.918 176.600 -0.002 0.000 1.006 80 K CA -1.434 54.855 56.287 0.003 0.000 0.869 80 K CB 0.695 33.199 32.500 0.005 0.000 1.499 80 K HN 0.028 nan 8.250 nan 0.000 0.403 81 I N 3.632 124.206 120.570 0.008 0.000 2.347 81 I HA 0.100 4.263 4.170 -0.011 0.000 0.294 81 I C -0.289 175.830 176.117 0.003 0.000 1.090 81 I CA -0.081 61.223 61.300 0.007 0.000 1.314 81 I CB -0.971 37.046 38.000 0.028 0.000 1.423 81 I HN 0.736 nan 8.210 nan 0.000 0.503 82 N N 4.758 123.454 118.700 -0.006 0.000 3.002 82 N HA 0.188 4.921 4.740 -0.011 0.000 0.331 82 N C 0.597 176.101 175.510 -0.010 0.000 1.384 82 N CA -0.802 52.245 53.050 -0.006 0.000 0.780 82 N CB 0.684 39.166 38.487 -0.009 0.000 1.492 82 N HN 0.411 nan 8.380 nan 0.000 0.608 83 E N -0.374 119.820 120.200 -0.009 0.000 2.118 83 E HA -0.237 4.107 4.350 -0.011 0.000 0.195 83 E C 0.610 177.201 176.600 -0.016 0.000 0.992 83 E CA 1.434 57.828 56.400 -0.010 0.000 0.804 83 E CB 0.038 29.733 29.700 -0.009 0.000 0.741 83 E HN 0.613 nan 8.360 nan 0.000 0.458 84 E N -0.311 119.877 120.200 -0.020 0.000 2.150 84 E HA -0.132 4.212 4.350 -0.011 0.000 0.193 84 E C 2.032 178.609 176.600 -0.038 0.000 0.985 84 E CA 0.999 57.383 56.400 -0.027 0.000 0.814 84 E CB 0.072 29.756 29.700 -0.027 0.000 0.752 84 E HN 0.109 nan 8.360 nan 0.000 0.466 85 V N 1.056 120.946 119.914 -0.041 0.000 2.307 85 V HA -0.261 3.853 4.120 -0.011 0.000 0.245 85 V C 2.543 178.606 176.094 -0.052 0.000 1.045 85 V CA 2.115 64.379 62.300 -0.060 0.000 1.024 85 V CB -1.150 30.639 31.823 -0.056 0.000 0.651 85 V HN 0.521 nan 8.190 nan 0.000 0.449 86 T N -2.237 112.302 114.554 -0.025 0.000 2.788 86 T HA -0.224 4.119 4.350 -0.011 0.000 0.268 86 T C 1.569 176.263 174.700 -0.010 0.000 1.044 86 T CA 1.592 63.687 62.100 -0.008 0.000 1.139 86 T CB -0.465 68.405 68.868 0.002 0.000 0.867 86 T HN 0.386 nan 8.240 nan 0.000 0.454 87 D N 1.250 121.640 120.400 -0.016 0.000 2.104 87 D HA -0.038 4.595 4.640 -0.011 0.000 0.194 87 D C 2.011 178.299 176.300 -0.021 0.000 0.994 87 D CA 0.888 54.879 54.000 -0.014 0.000 0.830 87 D CB -0.528 40.262 40.800 -0.016 0.000 0.959 87 D HN 0.321 nan 8.370 nan 0.000 0.452 88 L N 0.534 121.732 121.223 -0.042 0.000 2.046 88 L HA -0.130 4.203 4.340 -0.011 0.000 0.208 88 L C 2.216 179.049 176.870 -0.061 0.000 1.077 88 L CA 1.182 55.986 54.840 -0.060 0.000 0.747 88 L CB -0.308 41.694 42.059 -0.095 0.000 0.896 88 L HN -0.128 nan 8.230 nan 0.000 0.432 89 V N 0.072 119.947 119.914 -0.064 0.000 2.343 89 V HA -0.227 3.887 4.120 -0.011 0.000 0.247 89 V C 2.609 178.735 176.094 0.053 0.000 1.051 89 V CA 1.792 64.083 62.300 -0.014 0.000 1.036 89 V CB -1.636 30.198 31.823 0.019 0.000 0.654 89 V HN 0.640 nan 8.190 nan 0.000 0.451 90 G N -0.655 108.166 108.800 0.034 0.000 2.422 90 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.218 90 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.218 90 G C 1.513 176.436 174.900 0.039 0.000 1.146 90 G CA 0.597 45.721 45.100 0.041 0.000 0.769 90 G HN 0.458 nan 8.290 nan 0.000 0.547 91 E N 0.462 120.675 120.200 0.021 0.000 2.072 91 E HA 0.005 4.348 4.350 -0.011 0.000 0.190 91 E C 2.620 179.238 176.600 0.030 0.000 0.982 91 E CA 0.304 56.716 56.400 0.019 0.000 0.803 91 E CB -0.258 29.443 29.700 0.001 0.000 0.755 91 E HN 0.514 nan 8.360 nan 0.000 0.453 92 I N 0.993 121.582 120.570 0.032 0.000 2.286 92 I HA -0.255 3.909 4.170 -0.011 0.000 0.248 92 I C 2.185 178.355 176.117 0.089 0.000 1.115 92 I CA 1.270 62.604 61.300 0.056 0.000 1.392 92 I CB -0.365 37.680 38.000 0.076 0.000 1.065 92 I HN 0.063 nan 8.210 nan 0.000 0.418 93 T N 0.481 115.096 114.554 0.102 0.000 2.746 93 T HA -0.085 4.258 4.350 -0.011 0.000 0.267 93 T C 1.092 175.849 174.700 0.095 0.000 1.039 93 T CA 0.774 62.939 62.100 0.109 0.000 1.142 93 T CB -0.370 68.561 68.868 0.105 0.000 0.866 93 T HN 0.244 nan 8.240 nan 0.000 0.444 97 T N -0.702 113.953 114.554 0.168 0.000 2.857 97 T HA -0.015 4.328 4.350 -0.011 0.000 0.266 97 T C 1.877 176.642 174.700 0.108 0.000 1.048 97 T CA 2.053 64.292 62.100 0.233 0.000 1.139 97 T CB -0.476 68.546 68.868 0.257 0.000 0.874 97 T HN 0.628 nan 8.240 nan 0.000 0.455 98 G N 1.325 110.168 108.800 0.072 0.000 2.421 98 G HA2 0.068 4.022 3.960 -0.011 0.000 0.216 98 G HA3 0.068 4.022 3.960 -0.011 0.000 0.216 98 G C 1.725 176.623 174.900 -0.003 0.000 1.171 98 G CA 0.681 45.805 45.100 0.040 0.000 0.775 98 G HN 0.655 nan 8.290 nan 0.000 0.543 99 G N 1.139 109.930 108.800 -0.016 0.000 2.446 99 G HA2 0.019 3.972 3.960 -0.011 0.000 0.217 99 G HA3 0.019 3.972 3.960 -0.011 0.000 0.217 99 G C 2.080 176.910 174.900 -0.117 0.000 1.168 99 G CA 1.628 46.700 45.100 -0.047 0.000 0.771 99 G HN 0.663 nan 8.290 nan 0.000 0.551 100 A N 0.732 123.421 122.820 -0.218 0.000 1.902 100 A HA -0.043 4.270 4.320 -0.011 0.000 0.217 100 A C 2.213 179.565 177.584 -0.388 0.000 1.181 100 A CA 2.197 53.938 52.037 -0.493 0.000 0.623 100 A CB -0.453 17.830 19.000 -1.196 0.000 0.818 100 A HN 0.435 nan 8.150 nan 0.000 0.443 101 K N -0.255 120.025 120.400 -0.199 0.000 2.063 101 K HA -0.253 4.061 4.320 -0.011 0.000 0.208 101 K C 1.984 178.568 176.600 -0.028 0.000 1.048 101 K CA 1.848 58.102 56.287 -0.054 0.000 0.928 101 K CB -0.272 32.258 32.500 0.049 0.000 0.713 101 K HN 0.468 nan 8.250 nan 0.000 0.442 102 N N 0.582 119.260 118.700 -0.037 0.000 2.084 102 N HA -0.144 4.590 4.740 -0.011 0.000 0.190 102 N C 1.770 177.266 175.510 -0.024 0.000 1.030 102 N CA 1.451 54.490 53.050 -0.019 0.000 0.849 102 N CB -0.140 38.337 38.487 -0.018 0.000 1.012 102 N HN 0.193 nan 8.380 nan 0.000 0.423 103 L N -0.084 121.103 121.223 -0.060 0.000 2.017 103 L HA -0.136 4.197 4.340 -0.011 0.000 0.208 103 L C 2.284 179.145 176.870 -0.015 0.000 1.073 103 L CA 0.876 55.687 54.840 -0.049 0.000 0.745 103 L CB -0.507 41.499 42.059 -0.088 0.000 0.894 103 L HN 0.229 nan 8.230 nan 0.000 0.432 104 L N -0.474 120.723 121.223 -0.042 0.000 2.083 104 L HA -0.137 4.196 4.340 -0.011 0.000 0.209 104 L C 2.666 179.627 176.870 0.152 0.000 1.083 104 L CA 1.390 56.275 54.840 0.076 0.000 0.752 104 L CB -1.063 40.987 42.059 -0.015 0.000 0.899 104 L HN 0.313 nan 8.230 nan 0.000 0.433 105 G N -1.034 107.822 108.800 0.093 0.000 2.422 105 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.218 105 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.218 105 G C 1.490 176.411 174.900 0.035 0.000 1.146 105 G CA 0.270 45.413 45.100 0.072 0.000 0.769 105 G HN 0.307 nan 8.290 nan 0.000 0.547 106 Q N 0.236 120.053 119.800 0.028 0.000 2.297 106 Q HA 0.048 4.381 4.340 -0.011 0.000 0.204 106 Q C 2.127 178.138 176.000 0.017 0.000 0.962 106 Q CA 0.720 56.531 55.803 0.014 0.000 0.879 106 Q CB -0.055 28.688 28.738 0.009 0.000 0.947 106 Q HN 0.457 nan 8.270 nan 0.000 0.462 107 K N -0.461 119.970 120.400 0.052 0.000 2.459 107 K HA 0.075 4.388 4.320 -0.011 0.000 0.193 107 K C 0.780 177.359 176.600 -0.035 0.000 1.030 107 K CA 0.565 56.896 56.287 0.073 0.000 1.026 107 K CB 0.394 33.013 32.500 0.198 0.000 0.809 107 K HN 0.332 nan 8.250 nan 0.000 0.504 108 G N 0.410 109.151 108.800 -0.097 0.000 2.148 108 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.203 108 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.203 108 G C -0.761 173.872 174.900 -0.445 0.000 0.993 108 G CA -0.562 44.365 45.100 -0.288 0.000 0.661 108 G HN 0.174 nan 8.290 nan 0.000 0.518 109 Y N 1.174 121.539 120.300 0.109 0.000 2.326 109 Y HA 0.556 5.099 4.550 -0.011 0.000 0.331 109 Y C 0.003 175.978 175.900 0.124 0.000 0.962 109 Y CA -1.346 56.830 58.100 0.126 0.000 1.167 109 Y CB 1.444 40.075 38.460 0.285 0.000 1.148 109 Y HN 0.041 nan 8.280 nan 0.000 0.463 110 E N 4.535 124.803 120.200 0.113 0.000 2.081 110 E HA 0.271 4.614 4.350 -0.011 0.000 0.281 110 E C -1.225 175.340 176.600 -0.058 0.000 0.986 110 E CA -0.331 56.111 56.400 0.070 0.000 0.796 110 E CB 1.110 30.814 29.700 0.007 0.000 1.085 110 E HN 0.447 nan 8.360 nan 0.000 0.398 111 F N 1.551 121.500 119.950 -0.003 0.000 2.480 111 F HA 0.274 4.795 4.527 -0.010 0.000 0.329 111 F C 1.152 176.980 175.800 0.046 0.000 1.091 111 F CA -0.614 57.393 58.000 0.012 0.000 0.972 111 F CB 1.629 40.664 39.000 0.057 0.000 1.150 111 F HN 0.164 nan 8.300 nan 0.000 0.467 115 T N 0.318 114.893 114.554 0.035 0.000 2.925 115 T HA 0.780 5.124 4.350 -0.011 0.000 0.285 115 T C -2.405 172.312 174.700 0.028 0.000 1.021 115 T CA -1.367 60.752 62.100 0.032 0.000 1.042 115 T CB 1.172 70.055 68.868 0.024 0.000 1.037 115 T HN 0.578 nan 8.240 nan 0.000 0.481 119 V N 3.090 122.982 119.914 -0.037 0.000 2.439 119 V HA 0.609 4.723 4.120 -0.011 0.000 0.282 119 V C 0.352 176.388 176.094 -0.098 0.000 1.039 119 V CA -0.090 62.117 62.300 -0.155 0.000 0.913 119 V CB 1.856 33.450 31.823 -0.383 0.000 0.983 119 V HN 0.916 nan 8.190 nan 0.000 0.460 120 S N 2.957 118.608 115.700 -0.082 0.000 2.498 120 S HA 0.880 5.343 4.470 -0.011 0.000 0.317 120 S C 0.177 174.778 174.600 0.002 0.000 1.090 120 S CA -0.401 57.805 58.200 0.009 0.000 1.089 120 S CB 1.585 64.795 63.200 0.017 0.000 0.997 120 S HN 1.283 nan 8.310 nan 0.000 0.470 121 G N 2.333 111.209 108.800 0.126 0.000 2.387 121 G HA2 0.253 4.206 3.960 -0.011 0.000 0.309 121 G HA3 0.253 4.206 3.960 -0.011 0.000 0.309 121 G C -1.725 173.335 174.900 0.267 0.000 1.641 121 G CA -0.892 44.295 45.100 0.145 0.000 0.904 121 G HN 0.438 nan 8.290 nan 0.000 0.661 122 Q N 0.505 120.393 119.800 0.147 0.000 2.313 122 Q HA 0.436 4.769 4.340 -0.011 0.000 0.266 122 Q C 1.251 177.308 176.000 0.094 0.000 0.989 122 Q CA 0.918 56.787 55.803 0.110 0.000 0.890 122 Q CB 1.385 30.164 28.738 0.069 0.000 1.200 122 Q HN 2.038 nan 8.270 nan 0.000 0.396 123 G N 2.733 111.557 108.800 0.039 0.000 2.249 123 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.273 123 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.273 123 G C 0.196 175.095 174.900 -0.003 0.000 1.036 123 G CA 0.773 45.869 45.100 -0.007 0.000 0.824 123 G HN 0.884 nan 8.290 nan 0.000 0.504 124 H N -0.849 118.237 119.070 0.026 0.000 2.547 124 H HA 0.727 5.277 4.556 -0.010 0.000 0.362 124 H C 0.325 175.652 175.328 -0.002 0.000 1.181 124 H CA 0.346 56.400 56.048 0.011 0.000 1.376 124 H CB 1.379 31.150 29.762 0.015 0.000 1.488 124 H HN 0.520 nan 8.280 nan 0.000 0.583 125 T N 0.350 114.970 114.554 0.109 0.000 2.907 125 T HA 0.522 4.865 4.350 -0.011 0.000 0.292 125 T C -0.385 174.374 174.700 0.097 0.000 1.043 125 T CA -1.054 61.060 62.100 0.023 0.000 1.003 125 T CB 1.553 70.402 68.868 -0.031 0.000 1.084 125 T HN 0.482 nan 8.240 nan 0.000 0.483 126 I N 2.074 122.679 120.570 0.057 0.000 2.406 126 I HA 0.513 4.677 4.170 -0.011 0.000 0.290 126 I C 0.077 176.220 176.117 0.043 0.000 0.999 126 I CA -0.723 60.605 61.300 0.046 0.000 1.124 126 I CB 1.425 39.465 38.000 0.065 0.000 1.289 126 I HN 0.848 nan 8.210 nan 0.000 0.441 127 S N 6.328 122.030 115.700 0.004 0.000 2.566 127 S HA 0.417 4.880 4.470 -0.011 0.000 0.324 127 S C -0.499 174.101 174.600 0.000 0.000 1.081 127 S CA -0.490 57.728 58.200 0.030 0.000 1.105 127 S CB 0.252 63.453 63.200 0.001 0.000 0.981 127 S HN 0.506 nan 8.310 nan 0.000 0.464 128 H N 4.332 123.371 119.070 -0.052 0.000 2.690 128 H HA 0.258 4.807 4.556 -0.011 0.000 0.314 128 H C 0.389 175.689 175.328 -0.047 0.000 1.069 128 H CA -0.525 55.487 56.048 -0.059 0.000 1.436 128 H CB 1.126 30.837 29.762 -0.086 0.000 1.462 128 H HN 0.517 nan 8.280 nan 0.000 0.511 129 K N 1.656 122.079 120.400 0.037 0.000 2.358 129 K HA 0.158 4.472 4.320 -0.011 0.000 0.197 129 K C 0.768 177.383 176.600 0.025 0.000 1.025 129 K CA -0.282 56.017 56.287 0.019 0.000 1.104 129 K CB 0.604 33.101 32.500 -0.006 0.000 0.855 129 K HN 0.568 nan 8.250 nan 0.000 0.531 130 A N 1.908 124.749 122.820 0.035 0.000 2.587 130 A HA -0.114 4.199 4.320 -0.011 0.000 0.233 130 A C 0.572 178.179 177.584 0.039 0.000 1.049 130 A CA 0.288 52.348 52.037 0.039 0.000 0.754 130 A CB -0.347 18.678 19.000 0.041 0.000 0.977 130 A HN 0.248 nan 8.150 nan 0.000 0.509 131 N N 1.606 120.332 118.700 0.043 0.000 2.895 131 N HA 0.464 5.197 4.740 -0.011 0.000 0.277 131 N C 0.221 175.763 175.510 0.053 0.000 1.185 131 N CA 0.610 53.685 53.050 0.040 0.000 1.106 131 N CB -0.442 38.066 38.487 0.036 0.000 1.422 131 N HN 1.338 nan 8.380 nan 0.000 0.521 132 G N -0.228 108.602 108.800 0.050 0.000 2.488 132 G HA2 0.292 4.245 3.960 -0.011 0.000 0.301 132 G HA3 0.292 4.245 3.960 -0.011 0.000 0.301 132 G C -0.930 173.992 174.900 0.037 0.000 1.339 132 G CA -0.589 44.547 45.100 0.060 0.000 0.803 132 G HN 0.402 nan 8.290 nan 0.000 0.482 133 T N 1.186 115.764 114.554 0.041 0.000 2.851 133 T HA 0.417 4.760 4.350 -0.011 0.000 0.298 133 T C 0.046 174.737 174.700 -0.016 0.000 0.977 133 T CA 0.226 62.334 62.100 0.013 0.000 1.126 133 T CB 0.780 69.658 68.868 0.018 0.000 0.916 133 T HN 0.354 nan 8.240 nan 0.000 0.529 134 K N 3.392 123.764 120.400 -0.046 0.000 2.262 134 K HA 0.405 4.719 4.320 -0.011 0.000 0.282 134 K C -0.422 176.119 176.600 -0.098 0.000 1.066 134 K CA -0.368 55.855 56.287 -0.106 0.000 0.901 134 K CB 0.565 33.005 32.500 -0.101 0.000 1.089 134 K HN 0.375 nan 8.250 nan 0.000 0.476 135 I N 4.824 125.322 120.570 -0.120 0.000 2.378 135 I HA 0.426 4.589 4.170 -0.011 0.000 0.291 135 I C -0.020 176.036 176.117 -0.103 0.000 0.992 135 I CA -0.701 60.551 61.300 -0.080 0.000 1.154 135 I CB 1.070 39.047 38.000 -0.038 0.000 1.315 135 I HN 0.666 nan 8.210 nan 0.000 0.448 139 F N -0.542 119.246 119.950 -0.270 0.000 2.565 139 F HA 0.694 5.213 4.527 -0.013 0.000 0.313 139 F C 0.597 176.278 175.800 -0.198 0.000 1.091 139 F CA -0.324 57.572 58.000 -0.172 0.000 0.915 139 F CB 2.645 41.567 39.000 -0.130 0.000 1.208 139 F HN 0.413 nan 8.300 nan 0.000 0.453 140 T N 1.038 115.631 114.554 0.065 0.000 2.883 140 T HA 0.770 5.114 4.350 -0.011 0.000 0.301 140 T C -1.134 173.601 174.700 0.058 0.000 1.158 140 T CA -0.390 61.720 62.100 0.016 0.000 1.007 140 T CB 1.412 70.260 68.868 -0.032 0.000 1.186 140 T HN 0.893 nan 8.240 nan 0.000 0.499 141 S N 0.364 116.093 115.700 0.049 0.000 2.643 141 S HA 0.428 4.891 4.470 -0.011 0.000 0.270 141 S C 1.192 175.784 174.600 -0.012 0.000 1.166 141 S CA 0.139 58.372 58.200 0.055 0.000 0.815 141 S CB 0.805 64.099 63.200 0.156 0.000 1.139 141 S HN 1.070 nan 8.310 nan 0.000 0.472 142 S N -0.195 115.434 115.700 -0.118 0.000 2.447 142 S HA -0.084 4.380 4.470 -0.011 0.000 0.233 142 S C 1.124 175.553 174.600 -0.285 0.000 1.006 142 S CA 0.868 58.923 58.200 -0.242 0.000 0.957 142 S CB -1.005 61.969 63.200 -0.376 0.000 0.773 142 S HN 0.735 nan 8.310 nan 0.000 0.507 143 Y N 2.289 122.595 120.300 0.011 0.000 2.544 143 Y HA 0.460 5.012 4.550 0.002 0.000 0.286 143 Y C 1.685 177.596 175.900 0.019 0.000 1.141 143 Y CA 0.095 58.203 58.100 0.013 0.000 1.299 143 Y CB -0.246 38.221 38.460 0.012 0.000 1.030 143 Y HN 0.610 nan 8.280 nan 0.000 0.543 144 G N -0.903 107.975 108.800 0.130 0.000 2.334 144 G HA2 0.126 4.080 3.960 -0.011 0.000 0.315 144 G HA3 0.126 4.080 3.960 -0.011 0.000 0.315 144 G C -1.078 173.853 174.900 0.052 0.000 1.284 144 G CA -0.795 44.355 45.100 0.084 0.000 0.985 144 G HN -0.115 nan 8.290 nan 0.000 0.504 145 T N 0.020 114.573 114.554 -0.001 0.000 2.912 145 T HA 0.894 5.238 4.350 -0.011 0.000 0.288 145 T C 0.185 174.750 174.700 -0.226 0.000 1.030 145 T CA 0.487 62.498 62.100 -0.147 0.000 1.020 145 T CB 1.613 70.326 68.868 -0.258 0.000 1.056 145 T HN 1.887 nan 8.240 nan 0.000 0.480 146 A N 1.571 124.153 122.820 -0.397 0.000 2.527 146 A HA 0.939 5.252 4.320 -0.011 0.000 0.293 146 A C -1.878 175.287 177.584 -0.698 0.000 1.117 146 A CA -0.764 50.988 52.037 -0.475 0.000 0.723 146 A CB 1.172 19.926 19.000 -0.410 0.000 1.313 146 A HN 0.680 nan 8.150 nan 0.000 0.411 147 F N -0.013 119.877 119.950 -0.101 0.000 2.569 147 F HA 0.591 5.113 4.527 -0.009 0.000 0.312 147 F C -0.324 175.441 175.800 -0.059 0.000 1.109 147 F CA -0.406 57.571 58.000 -0.039 0.000 0.919 147 F CB 2.052 41.016 39.000 -0.061 0.000 1.211 147 F HN 0.548 nan 8.300 nan 0.000 0.446 148 I N 2.385 123.065 120.570 0.183 0.000 2.377 148 I HA 0.494 4.658 4.170 -0.011 0.000 0.293 148 I C -0.988 175.152 176.117 0.040 0.000 0.987 148 I CA -0.188 61.173 61.300 0.101 0.000 1.185 148 I CB 1.503 39.590 38.000 0.145 0.000 1.341 148 I HN 0.773 nan 8.210 nan 0.000 0.455 149 E N 6.250 126.425 120.200 -0.041 0.000 2.248 149 E HA 0.635 4.978 4.350 -0.011 0.000 0.267 149 E C -1.898 174.492 176.600 -0.350 0.000 0.877 149 E CA -0.725 55.549 56.400 -0.210 0.000 0.759 149 E CB 2.183 31.704 29.700 -0.298 0.000 1.182 149 E HN 0.461 nan 8.360 nan 0.000 0.418 150 V N 3.318 122.999 119.914 -0.390 0.000 2.709 150 V HA 0.473 4.586 4.120 -0.011 0.000 0.308 150 V C -0.914 174.896 176.094 -0.473 0.000 1.062 150 V CA -0.911 61.105 62.300 -0.474 0.000 0.901 150 V CB 1.636 33.227 31.823 -0.388 0.000 1.003 150 V HN 0.853 nan 8.190 nan 0.000 0.425 151 C N 5.630 124.586 119.300 -0.574 0.000 2.551 151 C HA 0.822 5.275 4.460 -0.011 0.000 0.332 151 C C -1.303 173.406 174.990 -0.468 0.000 1.139 151 C CA -0.480 58.322 59.018 -0.359 0.000 1.328 151 C CB 0.386 28.002 27.740 -0.206 0.000 1.903 151 C HN 0.725 nan 8.230 nan 0.000 0.459 152 F N 3.403 123.370 119.950 0.029 0.000 2.546 152 F HA 0.675 5.195 4.527 -0.011 0.000 0.320 152 F C 0.208 176.058 175.800 0.084 0.000 1.076 152 F CA -0.397 57.655 58.000 0.088 0.000 0.928 152 F CB 1.624 40.734 39.000 0.184 0.000 1.189 152 F HN 0.705 nan 8.300 nan 0.000 0.465 153 E N 0.000 120.390 120.200 0.316 0.000 2.725 153 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 153 E CA 0.000 56.511 56.400 0.185 0.000 0.976 153 E CB 0.000 29.777 29.700 0.128 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440