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 2ahz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGDGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 L N 1.880 123.151 121.223 0.081 0.000 2.109 2 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 2 L C 2.366 179.282 176.870 0.076 0.000 1.086 2 L CA 3.521 58.404 54.840 0.071 0.000 0.760 2 L CB -0.243 41.841 42.059 0.041 0.000 0.910 2 L HN 0.956 nan 8.230 nan 0.000 0.437 3 S N -0.468 115.281 115.700 0.082 0.000 2.374 3 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 3 S C 1.777 176.431 174.600 0.090 0.000 1.037 3 S CA 1.849 60.091 58.200 0.071 0.000 1.024 3 S CB -0.737 62.508 63.200 0.075 0.000 0.861 3 S HN 0.555 nan 8.310 nan 0.000 0.456 4 F N 2.172 122.121 119.950 -0.001 0.000 2.051 4 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 4 F C 1.989 177.789 175.800 -0.000 0.000 1.122 4 F CA 1.326 59.326 58.000 -0.000 0.000 1.201 4 F CB -0.591 38.409 39.000 0.000 0.000 0.978 4 F HN 0.077 nan 8.300 nan 0.000 0.472 5 L N -0.170 121.110 121.223 0.096 0.000 2.043 5 L HA -0.299 4.040 4.340 -0.000 0.000 0.212 5 L C 2.551 179.368 176.870 -0.088 0.000 1.075 5 L CA 1.468 56.301 54.840 -0.012 0.000 0.752 5 L CB -0.846 41.254 42.059 0.069 0.000 0.891 5 L HN 0.278 nan 8.230 nan 0.000 0.432 6 L N -1.031 120.163 121.223 -0.049 0.000 2.012 6 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 6 L C 2.623 179.437 176.870 -0.093 0.000 1.073 6 L CA 1.720 56.528 54.840 -0.053 0.000 0.748 6 L CB -0.867 41.177 42.059 -0.024 0.000 0.891 6 L HN 0.288 nan 8.230 nan 0.000 0.431 7 T N 0.192 114.667 114.554 -0.131 0.000 2.674 7 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 7 T C 1.817 176.397 174.700 -0.200 0.000 1.039 7 T CA 1.457 63.464 62.100 -0.154 0.000 1.150 7 T CB -0.343 68.422 68.868 -0.171 0.000 0.864 7 T HN 0.107 nan 8.240 nan 0.000 0.427 8 L N 1.511 122.539 121.223 -0.325 0.000 1.997 8 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 8 L C 2.214 178.992 176.870 -0.153 0.000 1.074 8 L CA 1.897 56.560 54.840 -0.295 0.000 0.763 8 L CB -0.598 41.227 42.059 -0.391 0.000 0.890 8 L HN 0.147 nan 8.230 nan 0.000 0.434 9 K N -1.007 119.321 120.400 -0.120 0.000 2.097 9 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 9 K C 2.266 178.831 176.600 -0.058 0.000 1.049 9 K CA 1.596 57.842 56.287 -0.069 0.000 0.933 9 K CB -0.272 32.198 32.500 -0.050 0.000 0.717 9 K HN 0.331 nan 8.250 nan 0.000 0.442 10 R N 1.061 121.520 120.500 -0.067 0.000 2.081 10 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 10 R C 2.233 178.499 176.300 -0.055 0.000 1.131 10 R CA 1.473 57.540 56.100 -0.055 0.000 0.960 10 R CB -0.074 30.193 30.300 -0.056 0.000 0.856 10 R HN 0.121 nan 8.270 nan 0.000 0.436 11 M N 0.017 119.575 119.600 -0.070 0.000 2.099 11 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 11 M C 1.993 178.263 176.300 -0.049 0.000 1.067 11 M CA 1.210 56.471 55.300 -0.066 0.000 1.124 11 M CB -0.188 32.364 32.600 -0.080 0.000 1.353 11 M HN 0.130 nan 8.290 nan 0.000 0.410 12 L N 0.158 121.357 121.223 -0.039 0.000 2.012 12 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 12 L C 2.476 179.352 176.870 0.009 0.000 1.073 12 L CA 1.887 56.725 54.840 -0.003 0.000 0.748 12 L CB -0.879 41.178 42.059 -0.004 0.000 0.891 12 L HN 0.218 nan 8.230 nan 0.000 0.431 13 R N -0.987 119.507 120.500 -0.010 0.000 2.105 13 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 13 R C 2.220 178.508 176.300 -0.021 0.000 1.135 13 R CA 1.329 57.424 56.100 -0.008 0.000 0.967 13 R CB -0.576 29.713 30.300 -0.018 0.000 0.861 13 R HN 0.421 nan 8.270 nan 0.000 0.442 14 A N 0.316 123.110 122.820 -0.043 0.000 1.933 14 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 14 A C 2.386 179.898 177.584 -0.121 0.000 1.175 14 A CA 1.430 53.423 52.037 -0.072 0.000 0.628 14 A CB -0.905 18.052 19.000 -0.073 0.000 0.814 14 A HN 0.523 nan 8.150 nan 0.000 0.444 15 C N -0.483 118.752 119.300 -0.108 0.000 2.446 15 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 15 C C 2.640 177.523 174.990 -0.177 0.000 1.275 15 C CA 1.065 59.953 59.018 -0.217 0.000 1.727 15 C CB -1.540 26.153 27.740 -0.078 0.000 2.010 15 C HN 0.596 nan 8.230 nan 0.000 0.486 16 L N 0.058 121.343 121.223 0.103 0.000 2.093 16 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 16 L C 2.907 179.826 176.870 0.083 0.000 1.085 16 L CA 1.352 56.348 54.840 0.260 0.000 0.755 16 L CB -0.813 41.332 42.059 0.143 0.000 0.904 16 L HN 0.279 nan 8.230 nan 0.000 0.435 17 R N 0.079 120.558 120.500 -0.034 0.000 2.152 17 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 17 R C 2.387 178.601 176.300 -0.144 0.000 1.117 17 R CA 1.213 57.275 56.100 -0.064 0.000 0.981 17 R CB -0.280 29.979 30.300 -0.069 0.000 0.870 17 R HN 0.400 nan 8.270 nan 0.000 0.451 18 A N 0.268 122.890 122.820 -0.330 0.000 1.898 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 18 A C 1.487 178.680 177.584 -0.652 0.000 1.181 18 A CA 0.669 52.329 52.037 -0.628 0.000 0.620 18 A CB -0.658 17.668 19.000 -1.123 0.000 0.819 18 A HN 0.433 nan 8.150 nan 0.000 0.442 19 W N -0.102 120.911 121.300 -0.478 0.000 2.747 19 W HA 0.026 4.686 4.660 -0.000 0.000 0.244 19 W C 1.332 177.793 176.519 -0.097 0.000 1.270 19 W CA 0.991 58.176 57.345 -0.266 0.000 1.333 19 W CB -0.025 29.300 29.460 -0.226 0.000 1.139 19 W HN 0.226 nan 8.180 nan 0.000 0.662 20 K N 0.073 120.510 120.400 0.062 0.000 2.358 20 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 20 K C -0.212 176.423 176.600 0.059 0.000 1.030 20 K CA 0.228 56.556 56.287 0.068 0.000 1.097 20 K CB 0.021 32.544 32.500 0.038 0.000 0.862 20 K HN -0.115 nan 8.250 nan 0.000 0.534 21 D N 1.183 121.614 120.400 0.051 0.000 2.280 21 D HA 0.092 4.732 4.640 -0.000 0.000 0.243 21 D C 0.679 177.067 176.300 0.147 0.000 1.129 21 D CA 0.109 54.158 54.000 0.082 0.000 0.848 21 D CB 1.170 42.013 40.800 0.072 0.000 1.107 21 D HN -0.135 nan 8.370 nan 0.000 0.471 22 K N 2.664 123.129 120.400 0.108 0.000 2.015 22 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 22 K C 1.618 178.283 176.600 0.107 0.000 1.052 22 K CA 1.635 57.984 56.287 0.104 0.000 0.937 22 K CB 0.096 32.636 32.500 0.066 0.000 0.719 22 K HN 0.547 nan 8.250 nan 0.000 0.446 23 E N -0.055 120.195 120.200 0.082 0.000 2.118 23 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 23 E C 1.861 178.483 176.600 0.035 0.000 0.992 23 E CA 1.225 57.648 56.400 0.039 0.000 0.804 23 E CB -0.193 29.523 29.700 0.026 0.000 0.741 23 E HN 0.247 nan 8.360 nan 0.000 0.458 24 F N 1.898 121.844 119.950 -0.007 0.000 2.146 24 F HA -0.175 4.351 4.527 -0.000 0.000 0.298 24 F C 2.157 178.015 175.800 0.097 0.000 1.096 24 F CA 1.495 59.502 58.000 0.012 0.000 1.275 24 F CB -0.043 38.956 39.000 -0.001 0.000 1.008 24 F HN -0.073 nan 8.300 nan 0.000 0.480 25 Q N -0.268 119.756 119.800 0.374 0.000 2.061 25 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 25 Q C 2.319 178.460 176.000 0.234 0.000 0.984 25 Q CA 2.068 58.096 55.803 0.376 0.000 0.846 25 Q CB -0.684 28.226 28.738 0.287 0.000 0.902 25 Q HN 0.346 nan 8.270 nan 0.000 0.421 26 V N 1.553 121.523 119.914 0.093 0.000 2.219 26 V HA -0.311 3.808 4.120 -0.000 0.000 0.248 26 V C 2.330 178.377 176.094 -0.079 0.000 1.053 26 V CA 1.892 64.195 62.300 0.005 0.000 1.009 26 V CB -0.791 31.009 31.823 -0.038 0.000 0.636 26 V HN 0.365 nan 8.190 nan 0.000 0.445 27 L N -1.096 119.979 121.223 -0.245 0.000 2.021 27 L HA -0.278 4.061 4.340 -0.000 0.000 0.215 27 L C 2.422 179.149 176.870 -0.238 0.000 1.074 27 L CA 2.254 56.791 54.840 -0.505 0.000 0.760 27 L CB -0.745 40.580 42.059 -1.223 0.000 0.889 27 L HN 0.411 nan 8.230 nan 0.000 0.433 28 F N 0.300 120.137 119.950 -0.188 0.000 2.069 28 F HA -0.208 4.318 4.527 -0.000 0.000 0.298 28 F C 2.325 178.173 175.800 0.080 0.000 1.113 28 F CA 1.713 59.765 58.000 0.086 0.000 1.214 28 F CB -0.563 38.571 39.000 0.223 0.000 0.978 28 F HN -0.267 nan 8.300 nan 0.000 0.474 29 V N 0.979 120.855 119.914 -0.063 0.000 2.287 29 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 29 V C 2.617 178.610 176.094 -0.168 0.000 1.053 29 V CA 2.087 64.286 62.300 -0.169 0.000 1.027 29 V CB -0.791 31.035 31.823 0.004 0.000 0.646 29 V HN 0.413 nan 8.190 nan 0.000 0.447 30 L N 0.303 121.456 121.223 -0.117 0.000 2.042 30 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 30 L C 2.808 179.611 176.870 -0.112 0.000 1.076 30 L CA 2.323 57.099 54.840 -0.105 0.000 0.749 30 L CB -0.997 40.994 42.059 -0.114 0.000 0.893 30 L HN 0.611 nan 8.230 nan 0.000 0.432 31 T N -1.637 112.844 114.554 -0.121 0.000 2.857 31 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 31 T C 1.909 176.535 174.700 -0.123 0.000 1.048 31 T CA 0.614 62.659 62.100 -0.093 0.000 1.139 31 T CB -0.097 68.772 68.868 0.003 0.000 0.874 31 T HN 0.038 nan 8.240 nan 0.000 0.455 32 I N 1.445 121.867 120.570 -0.247 0.000 2.163 32 I HA -0.065 4.105 4.170 -0.000 0.000 0.243 32 I C 2.617 178.676 176.117 -0.098 0.000 1.085 32 I CA 1.062 62.222 61.300 -0.234 0.000 1.347 32 I CB -1.316 36.436 38.000 -0.413 0.000 1.044 32 I HN 0.350 nan 8.210 nan 0.000 0.408 33 L N 0.204 121.373 121.223 -0.089 0.000 1.970 33 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 33 L C 2.587 179.476 176.870 0.032 0.000 1.071 33 L CA 2.023 56.850 54.840 -0.021 0.000 0.751 33 L CB -1.062 40.983 42.059 -0.023 0.000 0.889 33 L HN 0.240 nan 8.230 nan 0.000 0.432 34 T N 0.065 114.629 114.554 0.017 0.000 2.721 34 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 34 T C 1.808 176.635 174.700 0.212 0.000 1.038 34 T CA 1.291 63.437 62.100 0.076 0.000 1.145 34 T CB -0.269 68.558 68.868 -0.069 0.000 0.858 34 T HN 0.037 nan 8.240 nan 0.000 0.459 35 L N 0.528 121.828 121.223 0.130 0.000 2.093 35 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 35 L C 2.246 179.216 176.870 0.167 0.000 1.085 35 L CA 1.161 56.106 54.840 0.175 0.000 0.755 35 L CB -0.831 41.277 42.059 0.081 0.000 0.904 35 L HN 0.236 nan 8.230 nan 0.000 0.435 36 I N -1.161 119.476 120.570 0.111 0.000 2.113 36 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 36 I C 2.487 178.678 176.117 0.123 0.000 1.070 36 I CA 1.219 62.576 61.300 0.095 0.000 1.332 36 I CB -1.579 36.458 38.000 0.061 0.000 1.044 36 I HN 0.190 nan 8.210 nan 0.000 0.402 37 S N 1.389 117.180 115.700 0.151 0.000 2.369 37 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 37 S C 2.216 176.928 174.600 0.186 0.000 1.043 37 S CA 1.682 59.989 58.200 0.178 0.000 1.074 37 S CB -1.241 62.107 63.200 0.247 0.000 0.962 37 S HN 0.622 nan 8.310 nan 0.000 0.433 38 G N 1.318 110.284 108.800 0.277 0.000 2.476 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 38 G C 1.471 176.492 174.900 0.201 0.000 1.164 38 G CA 1.698 46.889 45.100 0.152 0.000 0.768 38 G HN 0.522 nan 8.290 nan 0.000 0.560 39 T N 1.221 115.894 114.554 0.199 0.000 2.720 39 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 39 T C 2.371 177.130 174.700 0.098 0.000 1.037 39 T CA 1.201 63.401 62.100 0.166 0.000 1.144 39 T CB -0.161 68.779 68.868 0.120 0.000 0.864 39 T HN 0.269 nan 8.240 nan 0.000 0.444 40 I N -0.004 120.600 120.570 0.057 0.000 2.163 40 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 40 I C 2.087 178.148 176.117 -0.093 0.000 1.081 40 I CA 1.250 62.546 61.300 -0.006 0.000 1.353 40 I CB -0.375 37.629 38.000 0.006 0.000 1.054 40 I HN 0.144 nan 8.210 nan 0.000 0.407 41 F N 1.382 121.138 119.950 -0.323 0.000 2.025 41 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 41 F C 2.370 177.867 175.800 -0.504 0.000 1.132 41 F CA 1.894 59.519 58.000 -0.625 0.000 1.191 41 F CB -0.770 37.400 39.000 -1.383 0.000 0.963 41 F HN -0.019 nan 8.300 nan 0.000 0.481 42 Y N -0.649 119.644 120.300 -0.012 0.000 2.465 42 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 42 Y C 2.848 178.638 175.900 -0.183 0.000 1.150 42 Y CA 1.028 59.092 58.100 -0.059 0.000 1.293 42 Y CB -0.713 37.798 38.460 0.086 0.000 0.977 42 Y HN 0.184 nan 8.280 nan 0.000 0.556 43 S N -0.568 115.105 115.700 -0.045 0.000 2.345 43 S HA -0.163 4.307 4.470 -0.000 0.000 0.219 43 S C 2.292 176.813 174.600 -0.131 0.000 1.031 43 S CA 1.777 59.935 58.200 -0.070 0.000 0.984 43 S CB -0.527 62.647 63.200 -0.044 0.000 0.874 43 S HN 0.634 nan 8.310 nan 0.000 0.451 44 T N -0.464 113.968 114.554 -0.203 0.000 2.781 44 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 44 T C 1.787 176.328 174.700 -0.265 0.000 1.039 44 T CA 1.333 63.307 62.100 -0.210 0.000 1.147 44 T CB -0.959 67.785 68.868 -0.207 0.000 0.865 44 T HN 0.154 nan 8.240 nan 0.000 0.423 45 V N 1.902 121.520 119.914 -0.493 0.000 2.490 45 V HA -0.025 4.095 4.120 -0.000 0.000 0.250 45 V C 2.561 178.505 176.094 -0.249 0.000 1.061 45 V CA 1.715 63.724 62.300 -0.485 0.000 1.064 45 V CB -0.615 30.533 31.823 -1.126 0.000 0.670 45 V HN 0.512 nan 8.190 nan 0.000 0.461 46 E N -0.434 119.650 120.200 -0.193 0.000 2.498 46 E HA 0.212 4.561 4.350 -0.000 0.000 0.203 46 E C 1.522 178.097 176.600 -0.041 0.000 1.013 46 E CA 0.649 57.046 56.400 -0.005 0.000 0.927 46 E CB 0.642 30.446 29.700 0.172 0.000 1.012 46 E HN 0.588 nan 8.360 nan 0.000 0.482 47 G N 2.131 110.878 108.800 -0.088 0.000 2.338 47 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.296 47 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.296 47 G C -0.225 174.618 174.900 -0.095 0.000 1.040 47 G CA 0.282 45.335 45.100 -0.079 0.000 1.004 47 G HN 0.047 nan 8.290 nan 0.000 0.509 48 L N -0.112 121.037 121.223 -0.124 0.000 2.331 48 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 48 L C 1.259 178.072 176.870 -0.095 0.000 1.022 48 L CA -1.029 53.715 54.840 -0.158 0.000 0.812 48 L CB 1.180 43.074 42.059 -0.275 0.000 1.257 48 L HN 0.345 nan 8.230 nan 0.000 0.435 49 R N 2.390 122.841 120.500 -0.083 0.000 2.623 49 R HA 0.062 4.401 4.340 -0.000 0.000 0.271 49 R C -1.828 174.453 176.300 -0.031 0.000 1.043 49 R CA -1.294 54.776 56.100 -0.050 0.000 1.083 49 R CB -0.278 29.996 30.300 -0.044 0.000 0.974 49 R HN 0.392 nan 8.270 nan 0.000 0.436 50 P HA -0.280 nan 4.420 nan 0.000 0.219 50 P C 1.333 178.653 177.300 0.033 0.000 1.158 50 P CA 1.415 64.523 63.100 0.013 0.000 0.895 50 P CB -0.005 31.702 31.700 0.012 0.000 0.792 51 I N -0.811 119.774 120.570 0.025 0.000 2.286 51 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 51 I C 1.238 177.395 176.117 0.066 0.000 1.115 51 I CA 1.791 63.118 61.300 0.046 0.000 1.392 51 I CB -0.193 37.822 38.000 0.024 0.000 1.065 51 I HN -0.083 nan 8.210 nan 0.000 0.418 52 D N 0.710 121.119 120.400 0.014 0.000 2.317 52 D HA -0.008 4.631 4.640 -0.000 0.000 0.211 52 D C 1.992 178.309 176.300 0.029 0.000 0.966 52 D CA 1.007 55.005 54.000 -0.003 0.000 0.876 52 D CB 0.287 41.020 40.800 -0.112 0.000 0.927 52 D HN 0.464 nan 8.370 nan 0.000 0.519 53 A N 0.560 123.408 122.820 0.046 0.000 1.975 53 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 53 A C 2.055 179.758 177.584 0.197 0.000 1.170 53 A CA 0.325 52.433 52.037 0.118 0.000 0.656 53 A CB -0.296 18.774 19.000 0.117 0.000 0.821 53 A HN 0.196 nan 8.150 nan 0.000 0.449 54 L N -1.559 119.759 121.223 0.158 0.000 2.056 54 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 54 L C 2.223 179.181 176.870 0.145 0.000 1.078 54 L CA 2.159 57.089 54.840 0.150 0.000 0.749 54 L CB -0.890 41.240 42.059 0.120 0.000 0.901 54 L HN 0.489 nan 8.230 nan 0.000 0.433 55 Y N -0.686 119.649 120.300 0.059 0.000 2.070 55 Y HA -0.348 4.201 4.550 -0.000 0.000 0.280 55 Y C 2.411 178.343 175.900 0.053 0.000 1.148 55 Y CA 2.377 60.507 58.100 0.049 0.000 1.125 55 Y CB -0.696 37.788 38.460 0.040 0.000 0.975 55 Y HN 0.297 nan 8.280 nan 0.000 0.492 56 F N 0.406 120.401 119.950 0.075 0.000 2.161 56 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 56 F C 2.414 178.144 175.800 -0.117 0.000 1.089 56 F CA 1.973 59.932 58.000 -0.068 0.000 1.282 56 F CB -0.755 38.093 39.000 -0.255 0.000 1.010 56 F HN 0.025 nan 8.300 nan 0.000 0.485 57 S N -0.276 115.387 115.700 -0.061 0.000 2.356 57 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 57 S C 2.222 176.838 174.600 0.026 0.000 1.032 57 S CA 1.346 59.571 58.200 0.040 0.000 1.005 57 S CB -0.684 62.660 63.200 0.240 0.000 0.867 57 S HN 0.249 nan 8.310 nan 0.000 0.449 58 V N 1.159 121.031 119.914 -0.070 0.000 2.244 58 V HA -0.109 4.010 4.120 -0.000 0.000 0.244 58 V C 2.306 178.267 176.094 -0.223 0.000 1.042 58 V CA 1.393 63.621 62.300 -0.120 0.000 1.006 58 V CB -0.722 31.009 31.823 -0.153 0.000 0.641 58 V HN 0.338 nan 8.190 nan 0.000 0.446 59 V N -0.097 119.588 119.914 -0.383 0.000 2.688 59 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 59 V C 2.430 178.336 176.094 -0.314 0.000 1.084 59 V CA 2.652 64.724 62.300 -0.380 0.000 1.103 59 V CB -0.454 31.065 31.823 -0.508 0.000 0.688 59 V HN 0.688 nan 8.190 nan 0.000 0.480 60 T N -1.001 113.324 114.554 -0.381 0.000 2.983 60 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 60 T C 1.769 176.367 174.700 -0.171 0.000 1.037 60 T CA 0.537 62.428 62.100 -0.347 0.000 1.142 60 T CB -0.020 68.484 68.868 -0.606 0.000 0.876 60 T HN 0.264 nan 8.240 nan 0.000 0.455 61 L N 1.952 123.119 121.223 -0.094 0.000 2.275 61 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 61 L C 2.256 179.017 176.870 -0.182 0.000 1.119 61 L CA 1.396 56.133 54.840 -0.171 0.000 0.790 61 L CB -0.402 41.562 42.059 -0.158 0.000 0.919 61 L HN 0.452 nan 8.230 nan 0.000 0.443 62 T N -5.492 108.966 114.554 -0.160 0.000 3.069 62 T HA 0.017 4.367 4.350 -0.000 0.000 0.252 62 T C 1.009 175.622 174.700 -0.145 0.000 1.053 62 T CA 0.652 62.664 62.100 -0.147 0.000 0.964 62 T CB -0.104 68.687 68.868 -0.128 0.000 1.005 62 T HN 0.432 nan 8.240 nan 0.000 0.532 63 T N -1.180 113.279 114.554 -0.159 0.000 5.334 63 T HA -0.247 4.103 4.350 -0.000 0.000 0.288 63 T C 1.037 175.670 174.700 -0.113 0.000 1.733 63 T CA 0.680 62.695 62.100 -0.143 0.000 2.925 63 T CB -2.834 65.951 68.868 -0.138 0.000 1.649 63 T HN 0.365 nan 8.240 nan 0.000 1.007 64 V N 1.031 120.874 119.914 -0.118 0.000 2.407 64 V HA 0.436 4.556 4.120 -0.000 0.000 0.245 64 V C 2.166 178.219 176.094 -0.068 0.000 1.041 64 V CA 1.651 63.898 62.300 -0.088 0.000 1.040 64 V CB -1.196 30.566 31.823 -0.102 0.000 0.671 64 V HN 1.964 nan 8.190 nan 0.000 0.455 65 G N 0.707 109.449 108.800 -0.098 0.000 2.716 65 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 65 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 65 G C -0.816 174.102 174.900 0.030 0.000 1.337 65 G CA -0.071 44.999 45.100 -0.051 0.000 0.829 65 G HN 0.360 nan 8.290 nan 0.000 0.599 66 D N 0.628 121.107 120.400 0.132 0.000 2.233 66 D HA 0.509 5.149 4.640 -0.000 0.000 0.240 66 D C 1.476 177.892 176.300 0.192 0.000 1.074 66 D CA 0.459 54.616 54.000 0.262 0.000 0.838 66 D CB 1.061 42.156 40.800 0.492 0.000 1.124 66 D HN 0.776 nan 8.370 nan 0.000 0.475 67 G N 3.433 112.326 108.800 0.155 0.000 2.776 67 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.209 67 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.209 67 G C 1.008 175.962 174.900 0.090 0.000 1.145 67 G CA 0.185 45.345 45.100 0.100 0.000 0.791 67 G HN 0.461 nan 8.290 nan 0.000 0.530 68 N N -0.936 117.839 118.700 0.126 0.000 2.804 68 N HA 0.087 4.827 4.740 -0.000 0.000 0.250 68 N C -0.050 175.522 175.510 0.103 0.000 1.024 68 N CA -0.449 52.660 53.050 0.099 0.000 0.995 68 N CB 0.260 38.803 38.487 0.094 0.000 1.690 68 N HN 0.212 nan 8.380 nan 0.000 0.515 69 F N 2.572 122.538 119.950 0.028 0.000 2.429 69 F HA 0.347 4.874 4.527 -0.000 0.000 0.348 69 F C -0.134 175.628 175.800 -0.063 0.000 1.109 69 F CA 0.075 58.040 58.000 -0.058 0.000 1.232 69 F CB 0.720 39.630 39.000 -0.149 0.000 1.157 69 F HN -0.175 nan 8.300 nan 0.000 0.564 70 S N 5.330 120.141 115.700 -1.483 0.000 2.546 70 S HA 0.427 4.897 4.470 -0.000 0.000 0.274 70 S C -2.842 170.828 174.600 -1.550 0.000 1.121 70 S CA -1.243 56.333 58.200 -1.041 0.000 0.887 70 S CB 2.191 65.134 63.200 -0.429 0.000 1.094 70 S HN 0.357 nan 8.310 nan 0.000 0.474 71 P HA 0.141 nan 4.420 nan 0.000 0.264 71 P C 0.290 177.483 177.300 -0.177 0.000 1.193 71 P CA 0.092 63.030 63.100 -0.271 0.000 0.763 71 P CB 0.493 32.271 31.700 0.130 0.000 0.810 72 Q N 0.859 120.631 119.800 -0.047 0.000 2.134 72 Q HA 0.009 4.348 4.340 -0.000 0.000 0.195 72 Q C 0.942 176.973 176.000 0.052 0.000 0.958 72 Q CA 1.179 56.974 55.803 -0.013 0.000 0.840 72 Q CB -0.810 27.942 28.738 0.023 0.000 0.918 72 Q HN 0.561 nan 8.270 nan 0.000 0.467 73 T N -0.481 114.137 114.554 0.107 0.000 2.899 73 T HA 0.103 4.453 4.350 -0.000 0.000 0.295 73 T C 0.534 175.340 174.700 0.177 0.000 1.033 73 T CA -0.439 61.743 62.100 0.136 0.000 1.084 73 T CB 0.957 69.922 68.868 0.163 0.000 0.979 73 T HN -0.137 nan 8.240 nan 0.000 0.532 74 D N 0.350 120.856 120.400 0.177 0.000 2.144 74 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 74 D C 1.323 177.805 176.300 0.303 0.000 0.984 74 D CA 0.754 54.870 54.000 0.194 0.000 0.834 74 D CB -0.377 40.514 40.800 0.153 0.000 0.955 74 D HN 0.574 nan 8.370 nan 0.000 0.465 75 F N 1.427 121.473 119.950 0.159 0.000 2.171 75 F HA -0.015 4.512 4.527 0.000 0.000 0.300 75 F C 2.227 178.255 175.800 0.380 0.000 1.090 75 F CA 1.499 59.637 58.000 0.230 0.000 1.293 75 F CB -0.716 38.397 39.000 0.189 0.000 1.013 75 F HN -0.031 nan 8.300 nan 0.000 0.486 76 G N 0.243 109.270 108.800 0.379 0.000 2.421 76 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 76 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 76 G C 1.811 176.922 174.900 0.352 0.000 1.171 76 G CA 0.869 46.229 45.100 0.433 0.000 0.775 76 G HN 0.366 nan 8.290 nan 0.000 0.543 77 K N -0.064 120.495 120.400 0.265 0.000 2.057 77 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 77 K C 2.393 179.103 176.600 0.182 0.000 1.049 77 K CA 0.968 57.381 56.287 0.210 0.000 0.931 77 K CB -0.190 32.402 32.500 0.152 0.000 0.714 77 K HN 0.199 nan 8.250 nan 0.000 0.440 78 I N 0.699 121.379 120.570 0.183 0.000 2.179 78 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 78 I C 2.287 178.449 176.117 0.076 0.000 1.088 78 I CA 1.337 62.727 61.300 0.151 0.000 1.357 78 I CB -1.024 37.103 38.000 0.211 0.000 1.051 78 I HN 0.069 nan 8.210 nan 0.000 0.409 79 F N 2.266 122.098 119.950 -0.198 0.000 2.095 79 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 79 F C 2.618 178.290 175.800 -0.213 0.000 1.104 79 F CA 2.207 59.928 58.000 -0.465 0.000 1.232 79 F CB -0.455 37.710 39.000 -1.392 0.000 0.987 79 F HN 0.002 nan 8.300 nan 0.000 0.475 80 T N 1.702 116.303 114.554 0.078 0.000 2.737 80 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 80 T C 2.069 176.818 174.700 0.082 0.000 1.040 80 T CA 1.990 64.217 62.100 0.212 0.000 1.142 80 T CB -0.534 68.581 68.868 0.412 0.000 0.861 80 T HN 0.313 nan 8.240 nan 0.000 0.456 81 I N 0.597 121.210 120.570 0.072 0.000 2.142 81 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 81 I C 2.171 178.373 176.117 0.141 0.000 1.078 81 I CA 0.929 62.290 61.300 0.101 0.000 1.343 81 I CB -0.402 37.693 38.000 0.158 0.000 1.046 81 I HN 0.169 nan 8.210 nan 0.000 0.405 82 L N -0.215 121.039 121.223 0.051 0.000 2.046 82 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 82 L C 2.509 179.335 176.870 -0.074 0.000 1.077 82 L CA 1.864 56.722 54.840 0.031 0.000 0.747 82 L CB -1.800 40.202 42.059 -0.095 0.000 0.896 82 L HN 0.255 nan 8.230 nan 0.000 0.432 83 Y N 0.629 120.675 120.300 -0.424 0.000 2.114 83 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 83 Y C 2.621 178.370 175.900 -0.250 0.000 1.165 83 Y CA 1.616 59.443 58.100 -0.456 0.000 1.148 83 Y CB -0.253 37.867 38.460 -0.566 0.000 0.972 83 Y HN 0.082 nan 8.280 nan 0.000 0.504 84 I N -1.237 119.244 120.570 -0.149 0.000 2.226 84 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 84 I C 1.954 177.838 176.117 -0.388 0.000 1.100 84 I CA 1.478 62.595 61.300 -0.304 0.000 1.374 84 I CB -0.525 37.262 38.000 -0.356 0.000 1.057 84 I HN 0.124 nan 8.210 nan 0.000 0.413 85 F N 0.485 120.340 119.950 -0.159 0.000 2.293 85 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 85 F C 2.313 178.007 175.800 -0.175 0.000 1.086 85 F CA 1.032 58.947 58.000 -0.142 0.000 1.375 85 F CB -0.340 38.604 39.000 -0.094 0.000 1.045 85 F HN -0.039 nan 8.300 nan 0.000 0.516 86 I N -0.289 120.229 120.570 -0.085 0.000 2.179 86 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 86 I C 2.801 178.791 176.117 -0.211 0.000 1.088 86 I CA 1.515 62.718 61.300 -0.161 0.000 1.357 86 I CB -1.113 36.722 38.000 -0.275 0.000 1.051 86 I HN 0.187 nan 8.210 nan 0.000 0.409 87 G N 1.394 110.005 108.800 -0.316 0.000 2.440 87 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 87 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 87 G C 1.586 176.336 174.900 -0.250 0.000 1.154 87 G CA 0.537 45.460 45.100 -0.294 0.000 0.767 87 G HN 0.193 nan 8.290 nan 0.000 0.552 88 I N 1.810 122.217 120.570 -0.272 0.000 2.226 88 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 88 I C 3.031 178.944 176.117 -0.341 0.000 1.100 88 I CA 1.429 62.504 61.300 -0.376 0.000 1.374 88 I CB -1.552 36.273 38.000 -0.292 0.000 1.057 88 I HN 0.242 nan 8.210 nan 0.000 0.413 89 G N 0.656 109.395 108.800 -0.102 0.000 2.408 89 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 89 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 89 G C 1.691 176.586 174.900 -0.009 0.000 1.150 89 G CA 0.209 45.325 45.100 0.027 0.000 0.776 89 G HN 0.210 nan 8.290 nan 0.000 0.542 90 L N 0.495 121.673 121.223 -0.075 0.000 2.056 90 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 90 L C 2.936 179.841 176.870 0.058 0.000 1.078 90 L CA 1.135 55.939 54.840 -0.060 0.000 0.749 90 L CB -0.748 41.273 42.059 -0.064 0.000 0.901 90 L HN 0.126 nan 8.230 nan 0.000 0.433 91 V N -1.332 118.598 119.914 0.027 0.000 2.515 91 V HA -0.265 3.854 4.120 -0.000 0.000 0.250 91 V C 2.353 178.546 176.094 0.165 0.000 1.058 91 V CA 1.440 63.801 62.300 0.102 0.000 1.064 91 V CB -0.300 31.460 31.823 -0.104 0.000 0.675 91 V HN 0.385 nan 8.190 nan 0.000 0.461 92 F N 0.692 120.682 119.950 0.065 0.000 2.186 92 F HA -0.045 4.481 4.527 -0.000 0.000 0.299 92 F C 2.402 178.241 175.800 0.064 0.000 1.090 92 F CA 0.858 58.894 58.000 0.061 0.000 1.307 92 F CB -0.670 38.352 39.000 0.036 0.000 1.019 92 F HN 0.345 nan 8.300 nan 0.000 0.489 93 G N 0.175 109.083 108.800 0.180 0.000 2.476 93 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 93 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 93 G C 1.390 176.281 174.900 -0.014 0.000 1.164 93 G CA 0.846 45.938 45.100 -0.015 0.000 0.768 93 G HN 0.222 nan 8.290 nan 0.000 0.560 94 F N 0.771 120.732 119.950 0.019 0.000 2.134 94 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 94 F C 2.697 178.541 175.800 0.074 0.000 1.097 94 F CA 0.463 58.463 58.000 -0.000 0.000 1.264 94 F CB -0.222 38.750 39.000 -0.048 0.000 1.001 94 F HN 0.009 nan 8.300 nan 0.000 0.479 95 I N -0.323 120.434 120.570 0.311 0.000 2.118 95 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 95 I C 2.598 178.822 176.117 0.179 0.000 1.070 95 I CA 1.901 63.338 61.300 0.228 0.000 1.327 95 I CB -1.505 36.658 38.000 0.271 0.000 1.034 95 I HN 0.272 nan 8.210 nan 0.000 0.405 96 H N 1.630 120.757 119.070 0.094 0.000 2.319 96 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 96 H C 2.187 177.539 175.328 0.041 0.000 1.092 96 H CA 2.323 58.394 56.048 0.038 0.000 1.302 96 H CB 0.112 29.880 29.762 0.009 0.000 1.373 96 H HN 0.110 nan 8.280 nan 0.000 0.497 97 K N 0.690 121.244 120.400 0.257 0.000 2.015 97 K HA -0.133 4.186 4.320 -0.000 0.000 0.216 97 K C 2.735 179.419 176.600 0.141 0.000 1.052 97 K CA 1.734 58.139 56.287 0.197 0.000 0.937 97 K CB -0.701 31.902 32.500 0.172 0.000 0.719 97 K HN 0.304 nan 8.250 nan 0.000 0.446 98 L N -0.216 121.091 121.223 0.140 0.000 2.046 98 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 98 L C 2.460 179.343 176.870 0.022 0.000 1.077 98 L CA 1.357 56.247 54.840 0.084 0.000 0.747 98 L CB -0.717 41.395 42.059 0.088 0.000 0.896 98 L HN 0.313 nan 8.230 nan 0.000 0.432 99 A N -0.590 122.223 122.820 -0.012 0.000 2.076 99 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 99 A C 2.255 179.781 177.584 -0.097 0.000 1.160 99 A CA 1.602 53.594 52.037 -0.076 0.000 0.653 99 A CB -0.516 18.397 19.000 -0.144 0.000 0.801 99 A HN 0.257 nan 8.150 nan 0.000 0.455 100 V N -0.316 119.551 119.914 -0.078 0.000 2.685 100 V HA -0.122 3.998 4.120 -0.000 0.000 0.244 100 V C 1.974 178.063 176.094 -0.008 0.000 1.054 100 V CA 1.611 63.882 62.300 -0.048 0.000 1.076 100 V CB -0.886 30.943 31.823 0.011 0.000 0.725 100 V HN 0.550 nan 8.190 nan 0.000 0.467 101 N N 0.255 118.961 118.700 0.010 0.000 2.334 101 N HA -0.182 4.558 4.740 -0.000 0.000 0.187 101 N C 1.702 177.207 175.510 -0.007 0.000 1.016 101 N CA 1.463 54.519 53.050 0.008 0.000 0.879 101 N CB -0.154 38.342 38.487 0.015 0.000 0.965 101 N HN 0.434 nan 8.380 nan 0.000 0.438 102 V N -0.076 119.829 119.914 -0.014 0.000 2.346 102 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 102 V C 0.791 176.875 176.094 -0.017 0.000 1.037 102 V CA 0.971 63.260 62.300 -0.018 0.000 1.029 102 V CB -0.188 31.623 31.823 -0.021 0.000 0.663 102 V HN 0.281 nan 8.190 nan 0.000 0.454 103 Q N 0.000 119.789 119.800 -0.019 0.000 2.315 103 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 103 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 103 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481