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 1wdd_1_S DATA FIRST_RESID 2 DATA SEQUENCE QVWPIEGIKK FETLSYLPPL TVEDLLKQIE YLLRSKWVPC LEFSKVGFVY DATA SEQUENCE RENHRSPGYY DGRYWTMWKL PMFGCTDATQ VLKELEEAKK AYPDAFVRII DATA SEQUENCE GFDNVRQVQL ISFIAYKPPG C 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.065 176.000 0.109 0.000 1.003 2 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 2 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 3 V N 1.776 121.746 119.914 0.092 0.000 2.432 3 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 3 V C -0.137 176.049 176.094 0.154 0.000 1.043 3 V CA -0.468 61.900 62.300 0.114 0.000 0.925 3 V CB 0.736 32.596 31.823 0.061 0.000 0.985 3 V HN 0.681 nan 8.190 nan 0.000 0.466 4 W N 7.050 128.358 121.300 0.014 0.000 2.322 4 W HA 0.185 4.845 4.660 0.000 0.000 0.328 4 W C -2.129 174.395 176.519 0.009 0.000 1.395 4 W CA -1.376 55.980 57.345 0.018 0.000 1.267 4 W CB 0.930 30.407 29.460 0.029 0.000 1.259 4 W HN 0.454 nan 8.180 nan 0.000 0.560 5 P HA -0.090 nan 4.420 nan 0.000 0.267 5 P C 0.715 177.871 177.300 -0.239 0.000 1.200 5 P CA 0.491 63.360 63.100 -0.384 0.000 0.772 5 P CB 0.500 31.906 31.700 -0.489 0.000 0.855 6 I N -2.165 118.336 120.570 -0.116 0.000 3.968 6 I HA 0.347 4.516 4.170 -0.000 0.000 0.328 6 I C 0.364 176.439 176.117 -0.070 0.000 1.290 6 I CA 0.342 61.611 61.300 -0.050 0.000 1.163 6 I CB 0.171 38.161 38.000 -0.017 0.000 1.024 6 I HN 0.171 nan 8.210 nan 0.000 0.413 7 E N 0.788 120.929 120.200 -0.098 0.000 2.429 7 E HA 0.458 4.808 4.350 -0.000 0.000 0.276 7 E C 0.095 176.637 176.600 -0.096 0.000 0.953 7 E CA -0.422 55.927 56.400 -0.084 0.000 0.787 7 E CB 2.120 31.785 29.700 -0.058 0.000 1.307 7 E HN 0.160 nan 8.360 nan 0.000 0.458 8 G N 1.184 109.942 108.800 -0.069 0.000 2.155 8 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 8 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 8 G C 0.348 175.213 174.900 -0.058 0.000 0.983 8 G CA 0.402 45.474 45.100 -0.047 0.000 0.676 8 G HN 0.355 nan 8.290 nan 0.000 0.528 9 I N 0.177 120.689 120.570 -0.097 0.000 3.426 9 I HA 0.229 4.399 4.170 -0.000 0.000 0.329 9 I C 0.882 176.938 176.117 -0.101 0.000 1.553 9 I CA -0.865 60.366 61.300 -0.115 0.000 1.019 9 I CB -0.092 37.768 38.000 -0.232 0.000 1.376 9 I HN 0.050 nan 8.210 nan 0.000 0.525 10 K N 2.046 122.385 120.400 -0.102 0.000 2.440 10 K HA 0.133 4.453 4.320 -0.000 0.000 0.270 10 K C 0.311 176.781 176.600 -0.216 0.000 0.980 10 K CA 0.114 56.249 56.287 -0.254 0.000 0.953 10 K CB 1.236 33.437 32.500 -0.499 0.000 0.925 10 K HN 0.045 nan 8.250 nan 0.000 0.497 11 K N 1.455 121.659 120.400 -0.327 0.000 2.306 11 K HA 0.394 4.714 4.320 -0.000 0.000 0.236 11 K C -0.079 176.217 176.600 -0.507 0.000 1.013 11 K CA -0.570 55.579 56.287 -0.230 0.000 0.857 11 K CB 0.742 33.251 32.500 0.015 0.000 1.214 11 K HN 0.415 nan 8.250 nan 0.000 0.449 12 F N 1.096 121.144 119.950 0.164 0.000 2.749 12 F HA 0.163 4.690 4.527 -0.000 0.000 0.380 12 F C 0.347 176.191 175.800 0.074 0.000 1.365 12 F CA -0.419 57.646 58.000 0.107 0.000 1.186 12 F CB 0.472 39.524 39.000 0.087 0.000 1.080 12 F HN 0.424 nan 8.300 nan 0.000 0.513 13 E N -0.871 119.433 120.200 0.174 0.000 3.395 13 E HA -0.219 4.130 4.350 -0.000 0.000 0.254 13 E C -0.044 176.665 176.600 0.182 0.000 1.446 13 E CA 1.013 57.491 56.400 0.130 0.000 2.083 13 E CB -1.107 28.615 29.700 0.036 0.000 2.051 13 E HN 0.184 nan 8.360 nan 0.000 0.502 14 T N 1.996 116.632 114.554 0.135 0.000 2.871 14 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 14 T C 1.436 176.245 174.700 0.182 0.000 0.998 14 T CA 1.151 63.334 62.100 0.139 0.000 1.162 14 T CB -0.196 68.740 68.868 0.114 0.000 0.947 14 T HN 0.435 nan 8.240 nan 0.000 0.536 15 L N 1.507 122.827 121.223 0.161 0.000 4.586 15 L HA -0.242 4.098 4.340 -0.000 0.000 0.401 15 L C 1.906 178.894 176.870 0.197 0.000 0.854 15 L CA 0.883 55.807 54.840 0.139 0.000 1.918 15 L CB -2.229 39.877 42.059 0.078 0.000 1.631 15 L HN 0.766 nan 8.230 nan 0.000 0.579 16 S N -1.452 114.413 115.700 0.274 0.000 2.607 16 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 16 S C 1.085 175.795 174.600 0.184 0.000 0.969 16 S CA 0.648 59.009 58.200 0.269 0.000 0.927 16 S CB -0.242 63.175 63.200 0.360 0.000 0.772 16 S HN 0.555 nan 8.310 nan 0.000 0.533 17 Y N 1.181 121.563 120.300 0.137 0.000 2.458 17 Y HA 0.515 5.065 4.550 0.000 0.000 0.256 17 Y C 0.722 176.694 175.900 0.119 0.000 1.159 17 Y CA -0.689 57.499 58.100 0.147 0.000 1.261 17 Y CB 0.105 38.637 38.460 0.120 0.000 1.119 17 Y HN 0.235 nan 8.280 nan 0.000 0.524 18 L N 0.179 121.517 121.223 0.191 0.000 2.400 18 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 18 L C -1.941 174.980 176.870 0.085 0.000 1.061 18 L CA -2.234 52.678 54.840 0.121 0.000 0.799 18 L CB 0.324 42.432 42.059 0.082 0.000 1.240 18 L HN -0.137 nan 8.230 nan 0.000 0.461 19 P HA 0.146 nan 4.420 nan 0.000 0.270 19 P C -2.479 174.844 177.300 0.039 0.000 1.223 19 P CA -0.806 62.320 63.100 0.044 0.000 0.785 19 P CB -0.343 31.377 31.700 0.033 0.000 0.923 20 P HA -0.028 nan 4.420 nan 0.000 0.263 20 P C -0.626 176.691 177.300 0.029 0.000 1.175 20 P CA 0.260 63.379 63.100 0.032 0.000 0.761 20 P CB 0.138 31.852 31.700 0.022 0.000 0.794 21 L N 3.344 124.588 121.223 0.036 0.000 2.410 21 L HA 0.183 4.523 4.340 -0.000 0.000 0.273 21 L C 1.362 178.251 176.870 0.031 0.000 1.152 21 L CA 0.549 55.403 54.840 0.024 0.000 0.855 21 L CB -0.228 41.849 42.059 0.029 0.000 1.129 21 L HN 0.465 nan 8.230 nan 0.000 0.463 22 T N -0.247 114.318 114.554 0.019 0.000 2.770 22 T HA 0.332 4.681 4.350 -0.000 0.000 0.281 22 T C 1.414 176.132 174.700 0.031 0.000 0.981 22 T CA -0.750 61.364 62.100 0.023 0.000 0.955 22 T CB 0.694 69.570 68.868 0.013 0.000 1.060 22 T HN 0.201 nan 8.240 nan 0.000 0.531 23 V N 1.906 121.839 119.914 0.031 0.000 2.407 23 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 23 V C 2.818 178.930 176.094 0.030 0.000 1.055 23 V CA 2.414 64.737 62.300 0.037 0.000 1.049 23 V CB -1.329 30.511 31.823 0.029 0.000 0.662 23 V HN 1.046 nan 8.190 nan 0.000 0.455 24 E N 0.297 120.507 120.200 0.017 0.000 2.106 24 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 24 E C 1.604 178.204 176.600 0.001 0.000 0.984 24 E CA 1.751 58.157 56.400 0.010 0.000 0.806 24 E CB -0.560 29.143 29.700 0.004 0.000 0.750 24 E HN 0.507 nan 8.360 nan 0.000 0.458 25 D N 0.792 121.187 120.400 -0.008 0.000 2.097 25 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 25 D C 2.078 178.343 176.300 -0.058 0.000 0.989 25 D CA 1.147 55.123 54.000 -0.039 0.000 0.827 25 D CB -0.241 40.534 40.800 -0.042 0.000 0.966 25 D HN 0.232 nan 8.370 nan 0.000 0.456 26 L N 0.012 121.234 121.223 -0.003 0.000 2.046 26 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 26 L C 2.485 179.404 176.870 0.082 0.000 1.077 26 L CA 0.504 55.382 54.840 0.062 0.000 0.747 26 L CB -0.348 41.809 42.059 0.163 0.000 0.896 26 L HN 0.039 nan 8.230 nan 0.000 0.432 27 L N -0.081 121.178 121.223 0.061 0.000 2.042 27 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 27 L C 2.567 179.468 176.870 0.051 0.000 1.076 27 L CA 1.818 56.694 54.840 0.061 0.000 0.749 27 L CB -0.507 41.575 42.059 0.039 0.000 0.893 27 L HN 0.128 nan 8.230 nan 0.000 0.432 28 K N -1.221 119.189 120.400 0.016 0.000 2.148 28 K HA -0.167 4.152 4.320 -0.000 0.000 0.204 28 K C 2.118 178.734 176.600 0.028 0.000 1.050 28 K CA 0.859 57.152 56.287 0.010 0.000 0.942 28 K CB -0.109 32.377 32.500 -0.024 0.000 0.724 28 K HN 0.307 nan 8.250 nan 0.000 0.446 29 Q N 0.610 120.394 119.800 -0.026 0.000 2.119 29 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 29 Q C 2.154 178.287 176.000 0.221 0.000 0.972 29 Q CA 1.192 56.988 55.803 -0.012 0.000 0.847 29 Q CB -0.119 28.346 28.738 -0.456 0.000 0.903 29 Q HN 0.402 nan 8.270 nan 0.000 0.433 30 I N 0.735 121.439 120.570 0.224 0.000 2.315 30 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 30 I C 2.003 178.203 176.117 0.139 0.000 1.117 30 I CA 1.040 62.477 61.300 0.227 0.000 1.404 30 I CB -0.214 37.899 38.000 0.188 0.000 1.071 30 I HN 0.198 nan 8.210 nan 0.000 0.419 31 E N 0.066 120.330 120.200 0.107 0.000 2.110 31 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 31 E C 2.029 178.662 176.600 0.055 0.000 0.988 31 E CA 1.277 57.713 56.400 0.060 0.000 0.804 31 E CB -0.208 29.522 29.700 0.049 0.000 0.745 31 E HN 0.512 nan 8.360 nan 0.000 0.458 32 Y N 1.443 121.725 120.300 -0.030 0.000 2.181 32 Y HA -0.193 4.356 4.550 -0.000 0.000 0.288 32 Y C 2.053 177.859 175.900 -0.156 0.000 1.146 32 Y CA 1.259 59.313 58.100 -0.076 0.000 1.164 32 Y CB -0.313 38.135 38.460 -0.020 0.000 0.982 32 Y HN 0.004 nan 8.280 nan 0.000 0.515 33 L N -0.439 120.753 121.223 -0.053 0.000 2.012 33 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 33 L C 2.220 178.933 176.870 -0.261 0.000 1.073 33 L CA 1.811 56.617 54.840 -0.057 0.000 0.748 33 L CB -0.441 41.771 42.059 0.255 0.000 0.891 33 L HN 0.356 nan 8.230 nan 0.000 0.431 34 L N -0.758 120.378 121.223 -0.146 0.000 2.093 34 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 34 L C 2.784 179.512 176.870 -0.237 0.000 1.085 34 L CA 1.047 55.798 54.840 -0.149 0.000 0.755 34 L CB -0.490 41.532 42.059 -0.062 0.000 0.904 34 L HN 0.230 nan 8.230 nan 0.000 0.435 35 R N -0.530 119.810 120.500 -0.265 0.000 2.148 35 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 35 R C 2.181 178.230 176.300 -0.420 0.000 1.103 35 R CA 1.199 57.140 56.100 -0.265 0.000 0.983 35 R CB -0.239 29.943 30.300 -0.196 0.000 0.874 35 R HN 0.230 nan 8.270 nan 0.000 0.451 36 S N 0.600 115.850 115.700 -0.750 0.000 2.607 36 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 36 S C 0.259 174.308 174.600 -0.918 0.000 0.969 36 S CA 0.288 57.833 58.200 -1.092 0.000 0.927 36 S CB 0.200 62.029 63.200 -2.286 0.000 0.772 36 S HN 0.181 nan 8.310 nan 0.000 0.533 37 K N -0.297 119.767 120.400 -0.559 0.000 3.251 37 K HA -0.112 4.208 4.320 -0.000 0.000 0.282 37 K C -1.024 175.511 176.600 -0.109 0.000 1.201 37 K CA 0.557 56.686 56.287 -0.264 0.000 0.827 37 K CB -1.983 30.423 32.500 -0.157 0.000 1.286 37 K HN 0.391 nan 8.250 nan 0.000 0.503 38 W N 0.183 121.397 121.300 -0.142 0.000 2.332 38 W HA 0.463 5.123 4.660 -0.000 0.000 0.351 38 W C 0.800 177.147 176.519 -0.287 0.000 1.195 38 W CA -0.996 56.233 57.345 -0.193 0.000 1.334 38 W CB 0.538 29.899 29.460 -0.166 0.000 1.206 38 W HN -0.254 nan 8.180 nan 0.000 0.637 39 V N 4.580 124.301 119.914 -0.321 0.000 2.383 39 V HA 0.235 4.354 4.120 -0.000 0.000 0.275 39 V C -1.789 173.999 176.094 -0.509 0.000 1.036 39 V CA -1.873 60.083 62.300 -0.574 0.000 0.889 39 V CB 0.972 32.105 31.823 -1.148 0.000 0.985 39 V HN 0.205 nan 8.190 nan 0.000 0.459 40 P HA 0.414 nan 4.420 nan 0.000 0.281 40 P C -0.815 176.431 177.300 -0.089 0.000 1.249 40 P CA -0.446 62.590 63.100 -0.106 0.000 0.810 40 P CB 1.560 33.246 31.700 -0.023 0.000 1.008 41 C N 2.864 122.170 119.300 0.010 0.000 3.082 41 C HA 0.602 5.062 4.460 -0.000 0.000 0.324 41 C C -1.314 173.738 174.990 0.104 0.000 1.210 41 C CA -0.431 58.635 59.018 0.080 0.000 1.366 41 C CB 0.633 28.470 27.740 0.161 0.000 1.756 41 C HN 0.404 nan 8.230 nan 0.000 0.485 42 L N 3.936 125.269 121.223 0.182 0.000 2.334 42 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 42 L C 0.110 177.178 176.870 0.329 0.000 1.036 42 L CA 0.413 55.373 54.840 0.201 0.000 0.807 42 L CB 1.504 43.665 42.059 0.170 0.000 1.231 42 L HN 0.688 nan 8.230 nan 0.000 0.438 43 E N 1.795 122.200 120.200 0.343 0.000 2.393 43 E HA 0.693 5.043 4.350 -0.000 0.000 0.273 43 E C -1.623 175.343 176.600 0.609 0.000 0.918 43 E CA -0.662 56.007 56.400 0.448 0.000 0.773 43 E CB 2.853 32.758 29.700 0.341 0.000 1.275 43 E HN 0.340 nan 8.360 nan 0.000 0.451 44 F N -1.298 118.838 119.950 0.309 0.000 2.645 44 F HA 0.819 5.346 4.527 -0.000 0.000 0.310 44 F C -0.914 174.732 175.800 -0.257 0.000 1.102 44 F CA -0.897 57.151 58.000 0.081 0.000 0.952 44 F CB 1.897 40.888 39.000 -0.015 0.000 1.326 44 F HN 0.333 nan 8.300 nan 0.000 0.456 45 S N 0.533 115.868 115.700 -0.609 0.000 2.543 45 S HA 0.382 4.852 4.470 -0.000 0.000 0.274 45 S C -0.566 173.791 174.600 -0.404 0.000 1.149 45 S CA -0.836 56.872 58.200 -0.820 0.000 0.866 45 S CB 1.863 63.962 63.200 -1.835 0.000 1.111 45 S HN 0.840 nan 8.310 nan 0.000 0.457 46 K N 1.477 121.739 120.400 -0.231 0.000 2.444 46 K HA 0.247 4.566 4.320 -0.000 0.000 0.193 46 K C -0.302 176.295 176.600 -0.006 0.000 1.024 46 K CA 0.392 56.637 56.287 -0.071 0.000 1.077 46 K CB 0.482 32.966 32.500 -0.027 0.000 0.833 46 K HN 0.367 nan 8.250 nan 0.000 0.517 47 V N 0.491 120.339 119.914 -0.111 0.000 2.409 47 V HA 0.219 4.339 4.120 -0.000 0.000 0.291 47 V C 0.903 176.869 176.094 -0.213 0.000 1.020 47 V CA -0.487 61.781 62.300 -0.053 0.000 0.848 47 V CB 1.528 33.340 31.823 -0.017 0.000 0.990 47 V HN 0.290 nan 8.190 nan 0.000 0.430 48 G N 3.613 112.167 108.800 -0.410 0.000 2.939 48 G HA2 0.203 4.163 3.960 -0.000 0.000 0.210 48 G HA3 0.203 4.163 3.960 -0.000 0.000 0.210 48 G C 0.041 174.366 174.900 -0.960 0.000 1.160 48 G CA 0.362 44.819 45.100 -1.072 0.000 0.770 48 G HN 0.442 nan 8.290 nan 0.000 0.543 49 F N -0.768 119.267 119.950 0.142 0.000 2.620 49 F HA 0.558 5.085 4.527 -0.000 0.000 0.320 49 F C 0.272 176.206 175.800 0.222 0.000 1.069 49 F CA -1.769 56.292 58.000 0.103 0.000 0.953 49 F CB 1.217 40.216 39.000 -0.001 0.000 1.322 49 F HN -0.038 nan 8.300 nan 0.000 0.479 50 V N 0.014 120.114 119.914 0.311 0.000 3.133 50 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 50 V C -1.040 175.277 176.094 0.372 0.000 1.084 50 V CA -0.482 61.951 62.300 0.222 0.000 1.089 50 V CB 0.864 32.683 31.823 -0.007 0.000 1.073 50 V HN 0.848 nan 8.190 nan 0.000 0.477 51 Y N -0.312 120.092 120.300 0.173 0.000 2.764 51 Y HA 0.806 5.356 4.550 -0.000 0.000 0.331 51 Y C -0.561 175.469 175.900 0.216 0.000 1.280 51 Y CA -1.911 56.294 58.100 0.175 0.000 1.065 51 Y CB 1.452 40.001 38.460 0.148 0.000 1.319 51 Y HN 0.555 nan 8.280 nan 0.000 0.453 52 R N 1.015 121.687 120.500 0.286 0.000 2.607 52 R HA 0.224 4.564 4.340 -0.000 0.000 0.278 52 R C -0.152 176.285 176.300 0.228 0.000 1.637 52 R CA -0.337 55.882 56.100 0.199 0.000 1.325 52 R CB 1.585 31.977 30.300 0.154 0.000 1.211 52 R HN 0.983 nan 8.270 nan 0.000 0.565 53 E N 1.607 121.971 120.200 0.273 0.000 2.162 53 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 53 E C 0.441 177.127 176.600 0.144 0.000 0.953 53 E CA 0.781 57.331 56.400 0.251 0.000 0.849 53 E CB 0.414 30.341 29.700 0.378 0.000 0.810 53 E HN 0.439 nan 8.360 nan 0.000 0.470 54 N N -0.698 118.088 118.700 0.144 0.000 2.392 54 N HA 0.066 4.806 4.740 -0.000 0.000 0.177 54 N C -0.238 175.201 175.510 -0.118 0.000 1.066 54 N CA 0.452 53.515 53.050 0.021 0.000 0.895 54 N CB 0.558 39.073 38.487 0.046 0.000 0.988 54 N HN 0.078 nan 8.380 nan 0.000 0.457 55 H N -1.095 117.751 119.070 -0.374 0.000 3.024 55 H HA 0.300 4.856 4.556 -0.000 0.000 0.324 55 H C -0.620 174.583 175.328 -0.209 0.000 1.347 55 H CA -0.570 55.189 56.048 -0.482 0.000 1.182 55 H CB 1.371 30.480 29.762 -1.090 0.000 1.889 55 H HN -0.123 nan 8.280 nan 0.000 0.528 56 R N 0.875 121.209 120.500 -0.277 0.000 2.616 56 R HA 0.139 4.479 4.340 -0.000 0.000 0.427 56 R C 0.033 176.265 176.300 -0.113 0.000 1.030 56 R CA -0.133 55.885 56.100 -0.136 0.000 1.133 56 R CB 0.855 31.079 30.300 -0.127 0.000 1.444 56 R HN 0.440 nan 8.270 nan 0.000 0.578 57 S N 0.732 116.424 115.700 -0.013 0.000 2.603 57 S HA 0.353 4.823 4.470 -0.000 0.000 0.268 57 S C -2.360 172.250 174.600 0.016 0.000 1.317 57 S CA -1.326 56.904 58.200 0.050 0.000 1.012 57 S CB 0.714 64.042 63.200 0.212 0.000 0.926 57 S HN -0.134 nan 8.310 nan 0.000 0.539 58 P HA 0.225 nan 4.420 nan 0.000 0.261 58 P C 1.031 178.323 177.300 -0.013 0.000 1.183 58 P CA 1.427 64.519 63.100 -0.013 0.000 0.761 58 P CB -0.105 31.601 31.700 0.009 0.000 0.785 59 G N 1.800 110.569 108.800 -0.053 0.000 2.179 59 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 59 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 59 G C -0.244 174.597 174.900 -0.099 0.000 0.977 59 G CA -0.203 44.900 45.100 0.005 0.000 0.641 59 G HN 0.574 nan 8.290 nan 0.000 0.533 60 Y N 0.842 120.942 120.300 -0.334 0.000 2.335 60 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 60 Y C -0.357 175.181 175.900 -0.603 0.000 0.987 60 Y CA -1.350 56.576 58.100 -0.289 0.000 1.140 60 Y CB 0.655 39.034 38.460 -0.135 0.000 1.173 60 Y HN 0.161 nan 8.280 nan 0.000 0.486 61 Y N 3.328 123.245 120.300 -0.638 0.000 2.534 61 Y HA 0.324 4.874 4.550 -0.000 0.000 0.345 61 Y C -0.346 175.173 175.900 -0.635 0.000 1.031 61 Y CA -1.336 56.533 58.100 -0.386 0.000 1.022 61 Y CB 1.531 39.840 38.460 -0.252 0.000 1.292 61 Y HN 0.517 nan 8.280 nan 0.000 0.459 62 D N 0.184 120.387 120.400 -0.329 0.000 2.388 62 D HA 0.406 5.046 4.640 -0.000 0.000 0.254 62 D C 0.937 176.901 176.300 -0.561 0.000 1.111 62 D CA 0.886 54.565 54.000 -0.535 0.000 0.993 62 D CB 1.613 41.882 40.800 -0.885 0.000 1.118 62 D HN 0.885 nan 8.370 nan 0.000 0.502 63 G N 0.516 109.124 108.800 -0.320 0.000 2.179 63 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 63 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 63 G C 1.117 176.050 174.900 0.055 0.000 0.977 63 G CA 0.424 45.548 45.100 0.039 0.000 0.641 63 G HN 0.491 nan 8.290 nan 0.000 0.533 64 R N -1.161 119.259 120.500 -0.134 0.000 2.093 64 R HA 0.129 4.469 4.340 -0.000 0.000 0.224 64 R C 0.568 176.721 176.300 -0.245 0.000 1.101 64 R CA 0.774 56.716 56.100 -0.263 0.000 0.979 64 R CB -0.024 30.019 30.300 -0.428 0.000 0.877 64 R HN 0.432 nan 8.270 nan 0.000 0.441 65 Y N -0.380 119.920 120.300 -0.001 0.000 2.359 65 Y HA -0.000 4.550 4.550 -0.000 0.000 0.330 65 Y C 0.397 176.455 175.900 0.262 0.000 1.143 65 Y CA -0.470 57.656 58.100 0.045 0.000 1.318 65 Y CB 0.362 38.832 38.460 0.018 0.000 1.234 65 Y HN -0.044 nan 8.280 nan 0.000 0.522 66 W N 0.352 121.700 121.300 0.080 0.000 2.941 66 W HA 0.486 5.146 4.660 0.000 0.000 0.352 66 W C -0.397 176.048 176.519 -0.122 0.000 1.368 66 W CA -1.393 55.923 57.345 -0.047 0.000 1.232 66 W CB 0.546 29.971 29.460 -0.058 0.000 1.586 66 W HN 0.177 nan 8.180 nan 0.000 0.649 67 T N 2.238 116.702 114.554 -0.150 0.000 2.845 67 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 67 T C 0.026 174.640 174.700 -0.143 0.000 0.980 67 T CA -0.567 61.331 62.100 -0.338 0.000 1.071 67 T CB 0.620 68.970 68.868 -0.863 0.000 0.941 67 T HN 0.239 nan 8.240 nan 0.000 0.487 68 M N 4.093 123.717 119.600 0.039 0.000 2.219 68 M HA 0.183 4.663 4.480 -0.000 0.000 0.353 68 M C -0.488 176.057 176.300 0.409 0.000 1.304 68 M CA -0.395 55.026 55.300 0.202 0.000 1.115 68 M CB 0.476 33.146 32.600 0.117 0.000 1.664 68 M HN 0.690 nan 8.290 nan 0.000 0.459 69 W N 8.936 130.442 121.300 0.343 0.000 2.387 69 W HA 0.210 4.870 4.660 -0.000 0.000 0.310 69 W C -0.192 176.423 176.519 0.160 0.000 1.181 69 W CA -0.234 57.292 57.345 0.301 0.000 1.333 69 W CB 0.446 30.028 29.460 0.204 0.000 1.286 69 W HN 0.899 nan 8.180 nan 0.000 0.455 70 K N 1.942 122.117 120.400 -0.375 0.000 1.791 70 K HA -0.306 4.014 4.320 -0.000 0.000 0.140 70 K C -0.333 176.239 176.600 -0.047 0.000 1.312 70 K CA 1.345 57.461 56.287 -0.285 0.000 0.382 70 K CB -1.378 30.893 32.500 -0.383 0.000 0.635 70 K HN 0.531 nan 8.250 nan 0.000 0.838 71 L N 0.934 122.159 121.223 0.004 0.000 2.303 71 L HA 0.502 4.842 4.340 -0.000 0.000 0.256 71 L C -2.429 174.449 176.870 0.013 0.000 1.034 71 L CA -2.329 52.544 54.840 0.055 0.000 0.832 71 L CB 1.824 43.950 42.059 0.111 0.000 1.403 71 L HN 0.351 nan 8.230 nan 0.000 0.419 72 P HA 0.136 nan 4.420 nan 0.000 0.269 72 P C -0.684 176.357 177.300 -0.432 0.000 1.209 72 P CA 0.078 63.002 63.100 -0.293 0.000 0.776 72 P CB 0.349 31.749 31.700 -0.499 0.000 0.876 73 M N 2.226 121.647 119.600 -0.298 0.000 3.586 73 M HA 0.205 4.685 4.480 -0.000 0.000 0.225 73 M C -0.481 175.738 176.300 -0.135 0.000 1.428 73 M CA -0.146 55.069 55.300 -0.141 0.000 1.613 73 M CB -0.943 31.630 32.600 -0.045 0.000 1.063 73 M HN 0.175 nan 8.290 nan 0.000 0.593 74 F N 0.975 120.948 119.950 0.039 0.000 2.572 74 F HA 0.283 4.810 4.527 -0.000 0.000 0.370 74 F C 1.606 177.416 175.800 0.016 0.000 1.103 74 F CA 1.117 59.131 58.000 0.023 0.000 1.286 74 F CB 0.127 39.159 39.000 0.053 0.000 1.105 74 F HN 0.769 nan 8.300 nan 0.000 0.583 75 G N 0.990 109.902 108.800 0.188 0.000 2.179 75 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 75 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 75 G C 0.312 175.247 174.900 0.058 0.000 0.977 75 G CA -0.240 44.923 45.100 0.105 0.000 0.641 75 G HN 0.958 nan 8.290 nan 0.000 0.533 76 C N 2.236 121.560 119.300 0.041 0.000 2.634 76 C HA 0.585 5.045 4.460 -0.000 0.000 0.418 76 C C 1.895 176.889 174.990 0.007 0.000 1.373 76 C CA 1.504 60.534 59.018 0.020 0.000 1.756 76 C CB -0.079 27.664 27.740 0.005 0.000 2.589 76 C HN 1.037 nan 8.230 nan 0.000 0.602 77 T N 0.007 114.566 114.554 0.008 0.000 3.209 77 T HA 0.243 4.593 4.350 -0.000 0.000 0.295 77 T C -0.651 174.050 174.700 0.001 0.000 0.977 77 T CA -0.148 61.950 62.100 -0.002 0.000 0.922 77 T CB -0.200 68.667 68.868 -0.001 0.000 1.152 77 T HN 0.733 nan 8.240 nan 0.000 0.527 78 D N 0.636 121.042 120.400 0.009 0.000 2.542 78 D HA 0.687 5.326 4.640 -0.000 0.000 0.252 78 D C 1.126 177.439 176.300 0.021 0.000 1.222 78 D CA -0.328 53.680 54.000 0.013 0.000 0.895 78 D CB 1.661 42.471 40.800 0.016 0.000 1.207 78 D HN 0.067 nan 8.370 nan 0.000 0.558 79 A N 2.744 125.578 122.820 0.024 0.000 1.978 79 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 79 A C 2.020 179.628 177.584 0.039 0.000 1.170 79 A CA 1.851 53.911 52.037 0.039 0.000 0.636 79 A CB -0.588 18.438 19.000 0.045 0.000 0.810 79 A HN 0.609 nan 8.150 nan 0.000 0.448 80 T N -0.817 113.754 114.554 0.029 0.000 2.759 80 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 80 T C 2.109 176.825 174.700 0.026 0.000 1.042 80 T CA 1.907 64.023 62.100 0.026 0.000 1.140 80 T CB -0.198 68.682 68.868 0.019 0.000 0.864 80 T HN 0.619 nan 8.240 nan 0.000 0.455 81 Q N 0.557 120.374 119.800 0.029 0.000 2.084 81 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 81 Q C 2.183 178.208 176.000 0.041 0.000 0.978 81 Q CA 1.407 57.231 55.803 0.034 0.000 0.844 81 Q CB -0.532 28.227 28.738 0.035 0.000 0.898 81 Q HN 0.383 nan 8.270 nan 0.000 0.426 82 V N 0.362 120.301 119.914 0.041 0.000 2.343 82 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 82 V C 2.216 178.329 176.094 0.031 0.000 1.051 82 V CA 1.687 64.014 62.300 0.045 0.000 1.036 82 V CB -0.605 31.251 31.823 0.055 0.000 0.654 82 V HN 0.359 nan 8.190 nan 0.000 0.451 83 L N -0.168 121.074 121.223 0.031 0.000 2.083 83 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 83 L C 2.554 179.417 176.870 -0.011 0.000 1.083 83 L CA 1.692 56.541 54.840 0.015 0.000 0.752 83 L CB -0.630 41.443 42.059 0.023 0.000 0.899 83 L HN 0.270 nan 8.230 nan 0.000 0.433 84 K N 0.303 120.705 120.400 0.002 0.000 2.063 84 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 84 K C 2.081 178.676 176.600 -0.010 0.000 1.048 84 K CA 1.338 57.623 56.287 -0.002 0.000 0.928 84 K CB -0.031 32.481 32.500 0.019 0.000 0.713 84 K HN 0.131 nan 8.250 nan 0.000 0.442 85 E N 0.297 120.508 120.200 0.018 0.000 2.106 85 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 85 E C 1.928 178.411 176.600 -0.194 0.000 0.984 85 E CA 0.897 57.318 56.400 0.035 0.000 0.806 85 E CB -0.336 29.454 29.700 0.151 0.000 0.750 85 E HN 0.285 nan 8.360 nan 0.000 0.458 86 L N 1.710 122.830 121.223 -0.171 0.000 2.083 86 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 86 L C 1.923 178.606 176.870 -0.311 0.000 1.083 86 L CA 1.774 56.461 54.840 -0.255 0.000 0.752 86 L CB -0.282 41.705 42.059 -0.120 0.000 0.899 86 L HN -0.096 nan 8.230 nan 0.000 0.433 87 E N 0.171 120.245 120.200 -0.209 0.000 2.072 87 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 87 E C 2.108 178.559 176.600 -0.248 0.000 0.985 87 E CA 1.408 57.683 56.400 -0.209 0.000 0.801 87 E CB -0.170 29.459 29.700 -0.119 0.000 0.750 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.659 120.737 120.200 -0.204 0.000 2.110 88 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 88 E C 2.014 178.361 176.600 -0.421 0.000 0.988 88 E CA 0.975 57.286 56.400 -0.149 0.000 0.804 88 E CB -0.079 29.684 29.700 0.105 0.000 0.745 88 E HN 0.176 nan 8.360 nan 0.000 0.458 89 A N 1.746 124.007 122.820 -0.932 0.000 1.898 89 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 89 A C 1.952 179.114 177.584 -0.703 0.000 1.181 89 A CA 1.378 52.565 52.037 -1.417 0.000 0.620 89 A CB -0.235 17.760 19.000 -1.674 0.000 0.819 89 A HN 0.042 nan 8.150 nan 0.000 0.442 90 K N -0.232 119.798 120.400 -0.616 0.000 2.148 90 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 90 K C 2.099 178.441 176.600 -0.429 0.000 1.050 90 K CA 1.536 57.428 56.287 -0.658 0.000 0.942 90 K CB -0.090 31.851 32.500 -0.932 0.000 0.724 90 K HN 0.527 nan 8.250 nan 0.000 0.446 91 K N 0.929 121.127 120.400 -0.337 0.000 2.062 91 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 91 K C 2.053 178.519 176.600 -0.223 0.000 1.051 91 K CA 1.140 57.291 56.287 -0.227 0.000 0.941 91 K CB -0.029 32.372 32.500 -0.165 0.000 0.719 91 K HN 0.119 nan 8.250 nan 0.000 0.440 92 A N -0.226 122.440 122.820 -0.256 0.000 1.968 92 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 92 A C 0.180 177.375 177.584 -0.648 0.000 1.169 92 A CA 0.878 52.697 52.037 -0.364 0.000 0.638 92 A CB -0.103 18.788 19.000 -0.183 0.000 0.812 92 A HN 0.383 nan 8.150 nan 0.000 0.446 93 Y N -0.757 119.427 120.300 -0.194 0.000 2.535 93 Y HA 0.278 4.828 4.550 -0.000 0.000 0.351 93 Y C -1.899 173.940 175.900 -0.101 0.000 1.050 93 Y CA -2.124 55.901 58.100 -0.125 0.000 1.168 93 Y CB 1.091 39.460 38.460 -0.153 0.000 1.116 93 Y HN 0.211 nan 8.280 nan 0.000 0.654 94 P HA -0.128 nan 4.420 nan 0.000 0.225 94 P C 0.327 177.723 177.300 0.159 0.000 1.148 94 P CA 1.384 64.510 63.100 0.043 0.000 0.779 94 P CB 0.406 32.098 31.700 -0.013 0.000 0.780 95 D N -0.785 119.673 120.400 0.096 0.000 2.358 95 D HA 0.298 4.938 4.640 -0.000 0.000 0.224 95 D C 0.346 176.625 176.300 -0.035 0.000 1.123 95 D CA -0.585 53.423 54.000 0.013 0.000 0.833 95 D CB -0.106 40.702 40.800 0.014 0.000 0.946 95 D HN 0.051 nan 8.370 nan 0.000 0.505 96 A N -0.116 122.741 122.820 0.061 0.000 2.356 96 A HA 0.635 4.955 4.320 -0.000 0.000 0.323 96 A C -0.771 176.781 177.584 -0.054 0.000 1.119 96 A CA -0.804 51.232 52.037 -0.001 0.000 0.790 96 A CB 0.964 20.075 19.000 0.185 0.000 1.273 96 A HN 0.058 nan 8.150 nan 0.000 0.452 97 F N 0.559 120.444 119.950 -0.109 0.000 2.389 97 F HA 0.477 5.004 4.527 -0.000 0.000 0.337 97 F C 0.356 176.210 175.800 0.090 0.000 1.112 97 F CA 0.134 58.080 58.000 -0.090 0.000 1.192 97 F CB 1.420 40.288 39.000 -0.221 0.000 1.185 97 F HN 0.212 nan 8.300 nan 0.000 0.552 98 V N 3.266 123.436 119.914 0.428 0.000 2.588 98 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 98 V C -0.497 175.807 176.094 0.350 0.000 1.042 98 V CA -1.004 61.524 62.300 0.380 0.000 0.877 98 V CB 1.902 33.838 31.823 0.189 0.000 0.996 98 V HN 0.787 nan 8.190 nan 0.000 0.425 99 R N 4.432 125.137 120.500 0.340 0.000 2.803 99 R HA 0.842 5.182 4.340 -0.000 0.000 0.276 99 R C -1.517 174.734 176.300 -0.082 0.000 0.978 99 R CA -0.847 55.298 56.100 0.075 0.000 0.939 99 R CB 2.213 32.502 30.300 -0.019 0.000 1.179 99 R HN 0.552 nan 8.270 nan 0.000 0.472 100 I N 3.882 124.219 120.570 -0.388 0.000 2.377 100 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 100 I C 0.195 176.071 176.117 -0.401 0.000 0.987 100 I CA -1.104 59.948 61.300 -0.412 0.000 1.185 100 I CB 1.690 39.323 38.000 -0.611 0.000 1.341 100 I HN 0.637 nan 8.210 nan 0.000 0.455 101 I N 1.995 122.482 120.570 -0.138 0.000 3.067 101 I HA 0.995 5.165 4.170 -0.000 0.000 0.312 101 I C -0.335 175.807 176.117 0.041 0.000 1.073 101 I CA -0.757 60.519 61.300 -0.041 0.000 1.016 101 I CB 2.383 40.388 38.000 0.008 0.000 1.227 101 I HN 0.556 nan 8.210 nan 0.000 0.456 102 G N 2.810 111.654 108.800 0.074 0.000 2.719 102 G HA2 0.671 4.631 3.960 -0.000 0.000 0.298 102 G HA3 0.671 4.631 3.960 -0.000 0.000 0.298 102 G C -1.455 173.444 174.900 -0.002 0.000 1.433 102 G CA -0.577 44.556 45.100 0.055 0.000 1.034 102 G HN 0.777 nan 8.290 nan 0.000 0.517 103 F N 0.334 120.252 119.950 -0.052 0.000 2.593 103 F HA 0.798 5.325 4.527 -0.000 0.000 0.320 103 F C -1.047 174.696 175.800 -0.094 0.000 1.060 103 F CA -1.779 56.129 58.000 -0.153 0.000 0.940 103 F CB 2.301 41.254 39.000 -0.078 0.000 1.268 103 F HN 0.323 nan 8.300 nan 0.000 0.475 104 D N 1.815 122.269 120.400 0.090 0.000 2.349 104 D HA 0.150 4.789 4.640 -0.000 0.000 0.232 104 D C 0.322 176.792 176.300 0.284 0.000 1.071 104 D CA -0.381 53.705 54.000 0.143 0.000 0.832 104 D CB 0.948 41.738 40.800 -0.016 0.000 1.086 104 D HN 0.769 nan 8.370 nan 0.000 0.504 105 N N 3.328 122.236 118.700 0.348 0.000 2.463 105 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 105 N C 1.282 176.889 175.510 0.162 0.000 1.078 105 N CA 0.264 53.495 53.050 0.302 0.000 0.902 105 N CB 0.097 38.795 38.487 0.353 0.000 0.970 105 N HN 0.199 nan 8.380 nan 0.000 0.451 106 V N 1.268 121.266 119.914 0.141 0.000 2.302 106 V HA -0.006 4.114 4.120 -0.000 0.000 0.243 106 V C 2.521 178.657 176.094 0.070 0.000 1.036 106 V CA 1.267 63.624 62.300 0.096 0.000 1.020 106 V CB -0.405 31.475 31.823 0.096 0.000 0.657 106 V HN 0.262 nan 8.190 nan 0.000 0.453 107 R N -0.466 120.075 120.500 0.068 0.000 2.275 107 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 107 R C 0.717 177.031 176.300 0.023 0.000 0.989 107 R CA 0.118 56.240 56.100 0.037 0.000 1.016 107 R CB -0.071 30.243 30.300 0.025 0.000 0.918 107 R HN 0.585 nan 8.270 nan 0.000 0.473 108 Q N 0.681 120.507 119.800 0.043 0.000 2.454 108 Q HA -0.176 4.164 4.340 -0.000 0.000 0.341 108 Q C -1.631 174.357 176.000 -0.021 0.000 1.437 108 Q CA 0.370 56.183 55.803 0.017 0.000 0.935 108 Q CB -0.789 27.948 28.738 -0.002 0.000 1.164 108 Q HN 0.130 nan 8.270 nan 0.000 0.373 109 V N 1.141 121.044 119.914 -0.018 0.000 3.204 109 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 109 V C -1.194 174.862 176.094 -0.064 0.000 1.328 109 V CA -0.712 61.554 62.300 -0.057 0.000 1.035 109 V CB 2.430 34.213 31.823 -0.067 0.000 1.095 109 V HN 0.455 nan 8.190 nan 0.000 0.442 110 Q N 2.840 122.596 119.800 -0.074 0.000 2.304 110 Q HA 0.434 4.774 4.340 -0.000 0.000 0.260 110 Q C 0.248 176.129 176.000 -0.198 0.000 0.965 110 Q CA -0.049 55.707 55.803 -0.077 0.000 0.898 110 Q CB 1.446 30.154 28.738 -0.051 0.000 1.196 110 Q HN 0.679 nan 8.270 nan 0.000 0.402 111 L N 3.299 124.291 121.223 -0.385 0.000 2.664 111 L HA 0.407 4.747 4.340 -0.000 0.000 0.233 111 L C 0.244 176.927 176.870 -0.312 0.000 1.113 111 L CA 0.146 54.643 54.840 -0.571 0.000 0.896 111 L CB 0.596 41.766 42.059 -1.481 0.000 1.163 111 L HN 0.564 nan 8.230 nan 0.000 0.497 112 I N -1.329 119.170 120.570 -0.117 0.000 2.787 112 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 112 I C -1.564 174.629 176.117 0.125 0.000 1.365 112 I CA -0.185 61.193 61.300 0.128 0.000 1.029 112 I CB 2.358 40.581 38.000 0.371 0.000 1.313 112 I HN -0.189 nan 8.210 nan 0.000 0.431 113 S N 6.675 122.488 115.700 0.187 0.000 2.605 113 S HA 0.760 5.230 4.470 -0.000 0.000 0.279 113 S C -1.574 173.130 174.600 0.174 0.000 1.166 113 S CA -0.469 57.765 58.200 0.055 0.000 0.975 113 S CB 0.855 64.029 63.200 -0.042 0.000 1.111 113 S HN 0.637 nan 8.310 nan 0.000 0.465 114 F N 2.743 122.717 119.950 0.040 0.000 2.654 114 F HA 0.681 5.208 4.527 -0.000 0.000 0.308 114 F C -1.022 174.817 175.800 0.064 0.000 1.108 114 F CA -1.446 56.587 58.000 0.056 0.000 0.957 114 F CB 0.647 39.690 39.000 0.073 0.000 1.309 114 F HN 0.302 nan 8.300 nan 0.000 0.446 115 I N 2.392 123.084 120.570 0.204 0.000 2.556 115 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 115 I C 0.817 177.060 176.117 0.210 0.000 1.114 115 I CA 0.231 61.606 61.300 0.125 0.000 1.418 115 I CB 1.007 39.010 38.000 0.004 0.000 1.394 115 I HN 1.020 nan 8.210 nan 0.000 0.552 116 A N 6.595 129.508 122.820 0.155 0.000 2.324 116 A HA 0.144 4.464 4.320 -0.000 0.000 0.220 116 A C 0.073 177.791 177.584 0.223 0.000 1.209 116 A CA 0.171 52.330 52.037 0.204 0.000 0.918 116 A CB 0.424 19.497 19.000 0.121 0.000 0.959 116 A HN 0.671 nan 8.150 nan 0.000 0.507 117 Y N -0.230 120.093 120.300 0.039 0.000 2.424 117 Y HA 0.528 5.078 4.550 -0.000 0.000 0.323 117 Y C -1.592 174.301 175.900 -0.011 0.000 1.174 117 Y CA -1.049 57.048 58.100 -0.004 0.000 1.060 117 Y CB 1.017 39.454 38.460 -0.037 0.000 1.314 117 Y HN 0.002 nan 8.280 nan 0.000 0.439 118 K N 7.498 127.385 120.400 -0.855 0.000 2.324 118 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 118 K C -2.828 173.045 176.600 -1.210 0.000 0.932 118 K CA -2.082 53.740 56.287 -0.774 0.000 0.799 118 K CB 2.110 34.396 32.500 -0.357 0.000 1.154 118 K HN 0.351 nan 8.250 nan 0.000 0.425 119 P HA 0.075 nan 4.420 nan 0.000 0.272 119 P C -2.555 174.510 177.300 -0.391 0.000 1.223 119 P CA -1.342 61.375 63.100 -0.640 0.000 0.784 119 P CB -0.381 31.021 31.700 -0.497 0.000 0.923 120 P HA -0.035 nan 4.420 nan 0.000 0.260 120 P C 0.784 178.026 177.300 -0.096 0.000 1.185 120 P CA 1.123 64.153 63.100 -0.116 0.000 0.763 120 P CB -0.411 31.257 31.700 -0.054 0.000 0.776 121 G N 1.489 110.248 108.800 -0.069 0.000 2.131 121 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.223 121 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.223 121 G C 0.005 174.907 174.900 0.003 0.000 0.990 121 G CA -0.164 44.919 45.100 -0.028 0.000 0.671 121 G HN 0.693 nan 8.290 nan 0.000 0.521 122 C N 0.000 119.292 119.300 -0.014 0.000 2.653 122 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 122 C CA 0.000 59.090 59.018 0.120 0.000 1.963 122 C CB 0.000 27.774 27.740 0.057 0.000 2.134 122 C HN 0.000 nan 8.230 nan 0.000 0.568