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 2q68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGAGNFE PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQL 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 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N 0.886 122.156 121.223 0.078 0.000 2.156 2 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 2 L C 2.158 179.075 176.870 0.078 0.000 1.095 2 L CA 2.699 57.580 54.840 0.070 0.000 0.770 2 L CB -0.555 41.529 42.059 0.040 0.000 0.914 2 L HN 0.622 nan 8.230 nan 0.000 0.439 3 S N -0.084 115.665 115.700 0.083 0.000 2.368 3 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 3 S C 1.708 176.357 174.600 0.082 0.000 1.030 3 S CA 1.300 59.539 58.200 0.066 0.000 0.999 3 S CB -0.447 62.790 63.200 0.062 0.000 0.844 3 S HN 0.495 nan 8.310 nan 0.000 0.459 4 F N 2.586 122.534 119.950 -0.002 0.000 2.065 4 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 4 F C 1.884 177.682 175.800 -0.004 0.000 1.112 4 F CA 1.374 59.372 58.000 -0.002 0.000 1.212 4 F CB -0.319 38.679 39.000 -0.002 0.000 0.975 4 F HN 0.100 nan 8.300 nan 0.000 0.476 5 L N 0.001 121.319 121.223 0.159 0.000 2.083 5 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 5 L C 2.484 179.331 176.870 -0.038 0.000 1.083 5 L CA 1.547 56.420 54.840 0.055 0.000 0.752 5 L CB -1.565 40.554 42.059 0.100 0.000 0.899 5 L HN 0.318 nan 8.230 nan 0.000 0.433 6 L N -0.965 120.244 121.223 -0.023 0.000 2.056 6 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 6 L C 2.526 179.352 176.870 -0.074 0.000 1.078 6 L CA 1.278 56.096 54.840 -0.037 0.000 0.749 6 L CB -0.827 41.222 42.059 -0.016 0.000 0.901 6 L HN 0.262 nan 8.230 nan 0.000 0.433 7 T N 0.352 114.839 114.554 -0.111 0.000 2.737 7 T HA -0.201 4.149 4.350 -0.000 0.000 0.265 7 T C 1.962 176.547 174.700 -0.191 0.000 1.038 7 T CA 1.089 63.103 62.100 -0.145 0.000 1.144 7 T CB -0.273 68.488 68.868 -0.178 0.000 0.866 7 T HN 0.214 nan 8.240 nan 0.000 0.434 8 L N 0.609 121.656 121.223 -0.294 0.000 2.043 8 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 8 L C 2.562 179.346 176.870 -0.143 0.000 1.075 8 L CA 1.564 56.237 54.840 -0.278 0.000 0.752 8 L CB -0.217 41.642 42.059 -0.335 0.000 0.891 8 L HN 0.126 nan 8.230 nan 0.000 0.432 9 K N -0.299 120.038 120.400 -0.105 0.000 2.057 9 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 9 K C 2.092 178.655 176.600 -0.062 0.000 1.050 9 K CA 1.365 57.611 56.287 -0.068 0.000 0.935 9 K CB -0.422 32.050 32.500 -0.048 0.000 0.715 9 K HN 0.356 nan 8.250 nan 0.000 0.439 10 R N 0.557 121.018 120.500 -0.064 0.000 2.096 10 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 10 R C 2.303 178.573 176.300 -0.051 0.000 1.127 10 R CA 1.252 57.321 56.100 -0.051 0.000 0.968 10 R CB -0.064 30.207 30.300 -0.049 0.000 0.861 10 R HN 0.106 nan 8.270 nan 0.000 0.440 11 M N 0.276 119.837 119.600 -0.066 0.000 2.132 11 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 11 M C 2.197 178.471 176.300 -0.043 0.000 1.065 11 M CA 1.437 56.703 55.300 -0.057 0.000 1.122 11 M CB -0.092 32.462 32.600 -0.077 0.000 1.365 11 M HN 0.184 nan 8.290 nan 0.000 0.411 12 L N -0.614 120.577 121.223 -0.054 0.000 2.131 12 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 12 L C 2.590 179.434 176.870 -0.044 0.000 1.092 12 L CA 1.223 56.034 54.840 -0.048 0.000 0.759 12 L CB -0.521 41.502 42.059 -0.060 0.000 0.903 12 L HN 0.291 nan 8.230 nan 0.000 0.435 13 R N -0.261 120.213 120.500 -0.043 0.000 2.075 13 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 13 R C 2.426 178.710 176.300 -0.026 0.000 1.126 13 R CA 1.297 57.374 56.100 -0.038 0.000 0.963 13 R CB -0.399 29.880 30.300 -0.035 0.000 0.858 13 R HN 0.325 nan 8.270 nan 0.000 0.435 14 A N 0.330 123.137 122.820 -0.023 0.000 1.972 14 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 14 A C 2.355 179.937 177.584 -0.004 0.000 1.169 14 A CA 1.527 53.554 52.037 -0.016 0.000 0.635 14 A CB -0.891 18.098 19.000 -0.018 0.000 0.810 14 A HN 0.555 nan 8.150 nan 0.000 0.446 15 C N -0.602 118.708 119.300 0.017 0.000 2.466 15 C HA 0.067 4.527 4.460 -0.000 0.000 0.278 15 C C 2.582 177.671 174.990 0.165 0.000 1.288 15 C CA 1.012 60.081 59.018 0.085 0.000 1.722 15 C CB -1.435 26.370 27.740 0.108 0.000 2.017 15 C HN 0.586 nan 8.230 nan 0.000 0.488 16 L N 0.536 121.792 121.223 0.054 0.000 2.141 16 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 16 L C 2.884 179.786 176.870 0.054 0.000 1.094 16 L CA 1.565 56.414 54.840 0.017 0.000 0.763 16 L CB -0.848 41.158 42.059 -0.089 0.000 0.908 16 L HN 0.389 nan 8.230 nan 0.000 0.437 17 R N 0.680 121.188 120.500 0.013 0.000 2.148 17 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 17 R C 2.260 178.538 176.300 -0.037 0.000 1.103 17 R CA 1.071 57.167 56.100 -0.006 0.000 0.983 17 R CB -0.085 30.205 30.300 -0.017 0.000 0.874 17 R HN 0.312 nan 8.270 nan 0.000 0.451 18 A N 0.292 123.060 122.820 -0.086 0.000 1.969 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 18 A C 1.579 178.857 177.584 -0.509 0.000 1.169 18 A CA 0.613 52.474 52.037 -0.293 0.000 0.635 18 A CB -0.799 17.946 19.000 -0.425 0.000 0.810 18 A HN 0.555 nan 8.150 nan 0.000 0.445 19 W N 0.435 121.427 121.300 -0.512 0.000 3.096 19 W HA 0.036 4.696 4.660 0.000 0.000 0.241 19 W C 1.066 177.475 176.519 -0.182 0.000 1.316 19 W CA 0.873 57.965 57.345 -0.422 0.000 1.520 19 W CB 0.049 29.316 29.460 -0.322 0.000 1.128 19 W HN 0.470 nan 8.180 nan 0.000 0.707 20 K N -0.800 119.601 120.400 0.002 0.000 2.370 20 K HA -0.015 4.305 4.320 -0.000 0.000 0.194 20 K C 0.592 177.205 176.600 0.022 0.000 1.070 20 K CA -0.060 56.244 56.287 0.029 0.000 0.998 20 K CB 0.114 32.624 32.500 0.017 0.000 0.911 20 K HN -0.179 nan 8.250 nan 0.000 0.533 21 D N 1.988 122.387 120.400 -0.003 0.000 2.401 21 D HA -0.039 4.601 4.640 -0.000 0.000 0.254 21 D C 0.646 176.991 176.300 0.075 0.000 1.192 21 D CA 0.266 54.285 54.000 0.033 0.000 0.885 21 D CB 1.015 41.837 40.800 0.038 0.000 1.147 21 D HN -0.160 nan 8.370 nan 0.000 0.478 22 K N 3.406 123.842 120.400 0.059 0.000 2.152 22 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 22 K C 1.605 178.239 176.600 0.057 0.000 1.048 22 K CA 1.092 57.416 56.287 0.062 0.000 0.933 22 K CB 0.060 32.585 32.500 0.042 0.000 0.721 22 K HN 0.631 nan 8.250 nan 0.000 0.447 23 E N -0.503 119.723 120.200 0.043 0.000 2.107 23 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 23 E C 1.846 178.430 176.600 -0.026 0.000 0.982 23 E CA 0.586 56.986 56.400 -0.001 0.000 0.809 23 E CB -0.212 29.483 29.700 -0.009 0.000 0.756 23 E HN 0.192 nan 8.360 nan 0.000 0.459 24 F N 2.254 122.140 119.950 -0.108 0.000 2.186 24 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 24 F C 2.213 177.964 175.800 -0.082 0.000 1.090 24 F CA 1.443 59.363 58.000 -0.134 0.000 1.307 24 F CB -0.042 38.876 39.000 -0.137 0.000 1.019 24 F HN -0.097 nan 8.300 nan 0.000 0.489 25 Q N -0.329 119.632 119.800 0.268 0.000 2.050 25 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 25 Q C 2.339 178.435 176.000 0.161 0.000 0.980 25 Q CA 2.113 58.069 55.803 0.255 0.000 0.840 25 Q CB -0.472 28.381 28.738 0.191 0.000 0.898 25 Q HN 0.332 nan 8.270 nan 0.000 0.424 26 V N 1.137 121.080 119.914 0.047 0.000 2.255 26 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 26 V C 2.246 178.284 176.094 -0.094 0.000 1.051 26 V CA 1.754 64.045 62.300 -0.014 0.000 1.018 26 V CB -0.618 31.178 31.823 -0.045 0.000 0.641 26 V HN 0.373 nan 8.190 nan 0.000 0.445 27 L N -1.244 119.826 121.223 -0.254 0.000 2.043 27 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 27 L C 2.391 179.134 176.870 -0.212 0.000 1.075 27 L CA 2.035 56.591 54.840 -0.472 0.000 0.752 27 L CB -0.655 40.669 42.059 -1.225 0.000 0.891 27 L HN 0.380 nan 8.230 nan 0.000 0.432 28 F N 0.114 119.932 119.950 -0.221 0.000 2.102 28 F HA -0.193 4.333 4.527 -0.000 0.000 0.298 28 F C 2.281 178.102 175.800 0.035 0.000 1.105 28 F CA 1.548 59.544 58.000 -0.007 0.000 1.239 28 F CB -0.371 38.666 39.000 0.061 0.000 0.991 28 F HN -0.267 nan 8.300 nan 0.000 0.474 29 V N 0.125 120.035 119.914 -0.006 0.000 2.343 29 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 29 V C 2.429 178.446 176.094 -0.129 0.000 1.051 29 V CA 1.529 63.779 62.300 -0.084 0.000 1.036 29 V CB -0.770 31.082 31.823 0.048 0.000 0.654 29 V HN 0.295 nan 8.190 nan 0.000 0.451 30 L N -0.032 121.131 121.223 -0.100 0.000 2.042 30 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 30 L C 2.579 179.382 176.870 -0.112 0.000 1.076 30 L CA 2.337 57.121 54.840 -0.093 0.000 0.749 30 L CB -1.343 40.654 42.059 -0.104 0.000 0.893 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 T N -0.507 113.960 114.554 -0.145 0.000 2.708 31 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 31 T C 1.953 176.549 174.700 -0.174 0.000 1.037 31 T CA 1.210 63.225 62.100 -0.142 0.000 1.146 31 T CB -0.109 68.699 68.868 -0.101 0.000 0.865 31 T HN 0.064 nan 8.240 nan 0.000 0.435 32 I N 0.908 121.298 120.570 -0.300 0.000 2.163 32 I HA -0.084 4.086 4.170 -0.000 0.000 0.243 32 I C 2.328 178.393 176.117 -0.086 0.000 1.085 32 I CA 1.065 62.225 61.300 -0.232 0.000 1.347 32 I CB -1.371 36.435 38.000 -0.323 0.000 1.044 32 I HN 0.196 nan 8.210 nan 0.000 0.408 33 L N 0.561 121.740 121.223 -0.074 0.000 2.042 33 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 33 L C 2.613 179.508 176.870 0.040 0.000 1.076 33 L CA 1.995 56.830 54.840 -0.008 0.000 0.749 33 L CB -1.179 40.874 42.059 -0.010 0.000 0.893 33 L HN 0.226 nan 8.230 nan 0.000 0.432 34 T N -0.769 113.798 114.554 0.023 0.000 2.746 34 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 34 T C 1.980 176.813 174.700 0.221 0.000 1.039 34 T CA 1.216 63.369 62.100 0.088 0.000 1.142 34 T CB -0.257 68.575 68.868 -0.060 0.000 0.866 34 T HN 0.208 nan 8.240 nan 0.000 0.444 35 L N 0.192 121.493 121.223 0.130 0.000 2.131 35 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 35 L C 2.344 179.325 176.870 0.185 0.000 1.092 35 L CA 1.054 56.010 54.840 0.192 0.000 0.759 35 L CB -0.506 41.603 42.059 0.083 0.000 0.903 35 L HN 0.293 nan 8.230 nan 0.000 0.435 36 I N -1.146 119.498 120.570 0.123 0.000 2.286 36 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 36 I C 2.533 178.720 176.117 0.117 0.000 1.104 36 I CA 0.867 62.227 61.300 0.101 0.000 1.397 36 I CB -0.185 37.853 38.000 0.064 0.000 1.072 36 I HN 0.141 nan 8.210 nan 0.000 0.417 37 S N 0.970 116.762 115.700 0.154 0.000 2.368 37 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 37 S C 2.155 176.835 174.600 0.134 0.000 1.030 37 S CA 1.396 59.693 58.200 0.161 0.000 0.999 37 S CB -0.808 62.535 63.200 0.238 0.000 0.844 37 S HN 0.627 nan 8.310 nan 0.000 0.459 38 G N 1.494 110.429 108.800 0.225 0.000 2.418 38 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 38 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 38 G C 1.458 176.435 174.900 0.129 0.000 1.158 38 G CA 1.496 46.624 45.100 0.047 0.000 0.771 38 G HN 0.491 nan 8.290 nan 0.000 0.545 39 T N 1.310 115.970 114.554 0.177 0.000 2.720 39 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 39 T C 2.366 177.109 174.700 0.072 0.000 1.037 39 T CA 1.036 63.230 62.100 0.157 0.000 1.144 39 T CB -0.136 68.804 68.868 0.120 0.000 0.864 39 T HN 0.249 nan 8.240 nan 0.000 0.444 40 I N 0.036 120.619 120.570 0.022 0.000 2.163 40 I HA -0.101 4.069 4.170 -0.000 0.000 0.240 40 I C 2.108 178.139 176.117 -0.144 0.000 1.081 40 I CA 1.297 62.572 61.300 -0.041 0.000 1.353 40 I CB -0.375 37.610 38.000 -0.026 0.000 1.054 40 I HN 0.154 nan 8.210 nan 0.000 0.407 41 F N 1.193 120.890 119.950 -0.420 0.000 2.069 41 F HA -0.331 4.196 4.527 -0.000 0.000 0.298 41 F C 2.390 177.814 175.800 -0.627 0.000 1.113 41 F CA 1.870 59.424 58.000 -0.743 0.000 1.214 41 F CB -0.548 37.530 39.000 -1.536 0.000 0.978 41 F HN -0.025 nan 8.300 nan 0.000 0.474 42 Y N 0.198 120.478 120.300 -0.033 0.000 2.293 42 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 42 Y C 2.888 178.692 175.900 -0.160 0.000 1.137 42 Y CA 1.083 59.160 58.100 -0.038 0.000 1.202 42 Y CB -0.695 37.819 38.460 0.089 0.000 0.990 42 Y HN 0.213 nan 8.280 nan 0.000 0.537 43 S N -1.407 114.280 115.700 -0.022 0.000 2.371 43 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 43 S C 1.863 176.382 174.600 -0.134 0.000 1.029 43 S CA 1.434 59.594 58.200 -0.067 0.000 0.978 43 S CB -0.861 62.312 63.200 -0.044 0.000 0.833 43 S HN 0.312 nan 8.310 nan 0.000 0.466 44 T N 2.452 116.876 114.554 -0.216 0.000 2.643 44 T HA 0.045 4.395 4.350 -0.000 0.000 0.256 44 T C 1.993 176.507 174.700 -0.311 0.000 1.061 44 T CA 1.529 63.477 62.100 -0.254 0.000 1.163 44 T CB -0.625 68.061 68.868 -0.304 0.000 0.865 44 T HN 0.248 nan 8.240 nan 0.000 0.407 45 V N 1.650 121.223 119.914 -0.569 0.000 2.358 45 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 45 V C 2.291 178.227 176.094 -0.264 0.000 1.047 45 V CA 1.475 63.438 62.300 -0.562 0.000 1.035 45 V CB -0.426 30.628 31.823 -1.281 0.000 0.658 45 V HN 0.437 nan 8.190 nan 0.000 0.452 46 E N -0.312 119.784 120.200 -0.174 0.000 2.474 46 E HA 0.182 4.532 4.350 -0.000 0.000 0.195 46 E C 1.726 178.309 176.600 -0.029 0.000 1.039 46 E CA 0.717 57.126 56.400 0.016 0.000 0.881 46 E CB 0.382 30.219 29.700 0.228 0.000 0.970 46 E HN 0.617 nan 8.360 nan 0.000 0.486 47 G N 2.085 110.835 108.800 -0.084 0.000 2.203 47 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 47 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 47 G C 0.323 175.163 174.900 -0.100 0.000 1.012 47 G CA 0.341 45.393 45.100 -0.081 0.000 0.749 47 G HN 0.230 nan 8.290 nan 0.000 0.512 48 L N -0.473 120.672 121.223 -0.130 0.000 2.417 48 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 48 L C 1.465 178.264 176.870 -0.118 0.000 1.158 48 L CA -0.841 53.884 54.840 -0.192 0.000 0.819 48 L CB 0.670 42.555 42.059 -0.290 0.000 1.112 48 L HN 0.314 nan 8.230 nan 0.000 0.458 49 R N 3.546 123.976 120.500 -0.117 0.000 2.570 49 R HA 0.016 4.356 4.340 -0.000 0.000 0.277 49 R C -1.620 174.650 176.300 -0.050 0.000 1.039 49 R CA -0.854 55.201 56.100 -0.075 0.000 1.065 49 R CB 0.703 30.957 30.300 -0.075 0.000 0.964 49 R HN 0.299 nan 8.270 nan 0.000 0.428 50 P HA -0.289 nan 4.420 nan 0.000 0.219 50 P C 1.070 178.385 177.300 0.025 0.000 1.161 50 P CA 1.475 64.576 63.100 0.003 0.000 0.909 50 P CB -0.080 31.622 31.700 0.003 0.000 0.793 51 I N -1.061 119.519 120.570 0.016 0.000 2.454 51 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 51 I C 1.005 177.158 176.117 0.060 0.000 1.156 51 I CA 1.700 63.024 61.300 0.040 0.000 1.433 51 I CB -0.125 37.887 38.000 0.020 0.000 1.082 51 I HN -0.105 nan 8.210 nan 0.000 0.432 52 D N 0.843 121.247 120.400 0.005 0.000 2.289 52 D HA 0.018 4.658 4.640 -0.000 0.000 0.207 52 D C 2.143 178.471 176.300 0.046 0.000 0.966 52 D CA 1.041 55.033 54.000 -0.013 0.000 0.868 52 D CB 0.139 40.849 40.800 -0.150 0.000 0.943 52 D HN 0.435 nan 8.370 nan 0.000 0.514 53 A N 0.735 123.586 122.820 0.052 0.000 1.929 53 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 53 A C 2.068 179.786 177.584 0.224 0.000 1.176 53 A CA 0.657 52.778 52.037 0.140 0.000 0.628 53 A CB -0.408 18.677 19.000 0.142 0.000 0.816 53 A HN 0.221 nan 8.150 nan 0.000 0.444 54 L N -1.736 119.594 121.223 0.178 0.000 2.072 54 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 54 L C 2.226 179.195 176.870 0.166 0.000 1.079 54 L CA 2.112 57.055 54.840 0.171 0.000 0.752 54 L CB -0.965 41.172 42.059 0.131 0.000 0.906 54 L HN 0.484 nan 8.230 nan 0.000 0.436 55 Y N -0.792 119.551 120.300 0.072 0.000 2.128 55 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 55 Y C 2.368 178.312 175.900 0.073 0.000 1.154 55 Y CA 2.286 60.421 58.100 0.059 0.000 1.149 55 Y CB -0.547 37.940 38.460 0.044 0.000 0.976 55 Y HN 0.305 nan 8.280 nan 0.000 0.505 56 F N 0.092 120.112 119.950 0.116 0.000 2.146 56 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 56 F C 2.443 178.209 175.800 -0.057 0.000 1.096 56 F CA 1.808 59.803 58.000 -0.008 0.000 1.275 56 F CB -0.759 38.147 39.000 -0.155 0.000 1.008 56 F HN -0.036 nan 8.300 nan 0.000 0.480 57 S N -0.176 115.547 115.700 0.038 0.000 2.370 57 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 57 S C 2.223 176.888 174.600 0.108 0.000 1.033 57 S CA 1.425 59.731 58.200 0.176 0.000 1.011 57 S CB -0.648 62.752 63.200 0.334 0.000 0.852 57 S HN 0.248 nan 8.310 nan 0.000 0.457 58 V N 2.063 121.960 119.914 -0.028 0.000 2.270 58 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 58 V C 2.518 178.483 176.094 -0.216 0.000 1.043 58 V CA 1.793 64.026 62.300 -0.110 0.000 1.014 58 V CB -0.906 30.829 31.823 -0.146 0.000 0.645 58 V HN 0.572 nan 8.190 nan 0.000 0.447 59 V N -2.364 117.342 119.914 -0.347 0.000 2.594 59 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 59 V C 2.081 177.990 176.094 -0.308 0.000 1.069 59 V CA 2.462 64.558 62.300 -0.340 0.000 1.082 59 V CB -1.283 30.316 31.823 -0.372 0.000 0.680 59 V HN 0.541 nan 8.190 nan 0.000 0.469 60 T N 0.739 115.059 114.554 -0.391 0.000 2.894 60 T HA 0.087 4.437 4.350 -0.000 0.000 0.258 60 T C 1.733 176.308 174.700 -0.208 0.000 1.043 60 T CA 1.641 63.522 62.100 -0.365 0.000 1.141 60 T CB -0.223 68.310 68.868 -0.558 0.000 0.873 60 T HN 0.410 nan 8.240 nan 0.000 0.449 61 L N 1.912 123.044 121.223 -0.152 0.000 2.275 61 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 61 L C 2.300 179.029 176.870 -0.234 0.000 1.119 61 L CA 1.372 56.057 54.840 -0.258 0.000 0.790 61 L CB -0.494 41.382 42.059 -0.305 0.000 0.919 61 L HN 0.367 nan 8.230 nan 0.000 0.443 62 T N -5.768 108.669 114.554 -0.196 0.000 3.086 62 T HA 0.076 4.426 4.350 -0.000 0.000 0.250 62 T C 1.076 175.675 174.700 -0.168 0.000 1.074 62 T CA 0.617 62.611 62.100 -0.176 0.000 0.988 62 T CB -0.411 68.365 68.868 -0.152 0.000 0.988 62 T HN 0.463 nan 8.240 nan 0.000 0.530 63 T N -1.326 113.121 114.554 -0.179 0.000 6.386 63 T HA -0.268 4.082 4.350 -0.000 0.000 0.278 63 T C 1.117 175.742 174.700 -0.125 0.000 2.163 63 T CA 0.781 62.786 62.100 -0.157 0.000 3.541 63 T CB -2.688 66.091 68.868 -0.148 0.000 1.383 63 T HN 0.346 nan 8.240 nan 0.000 1.186 64 V N 1.442 121.278 119.914 -0.130 0.000 2.295 64 V HA 0.382 4.502 4.120 -0.000 0.000 0.246 64 V C 2.154 178.197 176.094 -0.084 0.000 1.049 64 V CA 2.123 64.362 62.300 -0.101 0.000 1.024 64 V CB -1.336 30.417 31.823 -0.117 0.000 0.648 64 V HN 2.100 nan 8.190 nan 0.000 0.447 65 G N -0.766 107.966 108.800 -0.113 0.000 2.785 65 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 65 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 65 G C -0.437 174.458 174.900 -0.008 0.000 1.155 65 G CA -0.568 44.486 45.100 -0.075 0.000 0.760 65 G HN 1.039 nan 8.290 nan 0.000 0.624 66 A N 0.788 123.648 122.820 0.066 0.000 2.354 66 A HA 0.792 5.112 4.320 -0.000 0.000 0.269 66 A C 1.639 179.333 177.584 0.183 0.000 1.109 66 A CA 0.908 53.083 52.037 0.229 0.000 0.800 66 A CB 1.082 20.387 19.000 0.508 0.000 1.045 66 A HN 2.353 nan 8.150 nan 0.000 0.489 67 G N 0.118 109.031 108.800 0.188 0.000 2.551 67 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.216 67 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.216 67 G C 0.742 175.709 174.900 0.111 0.000 1.137 67 G CA 0.706 45.881 45.100 0.124 0.000 0.798 67 G HN 0.704 nan 8.290 nan 0.000 0.536 68 N N -1.468 117.321 118.700 0.148 0.000 2.209 68 N HA 0.086 4.826 4.740 -0.000 0.000 0.249 68 N C -0.483 175.106 175.510 0.132 0.000 1.146 68 N CA -0.438 52.680 53.050 0.115 0.000 0.800 68 N CB 0.758 39.304 38.487 0.097 0.000 1.521 68 N HN 0.217 nan 8.380 nan 0.000 0.498 69 F N 3.756 123.728 119.950 0.037 0.000 2.399 69 F HA 0.299 4.826 4.527 0.000 0.000 0.342 69 F C -0.088 175.675 175.800 -0.062 0.000 1.106 69 F CA -0.384 57.580 58.000 -0.059 0.000 1.196 69 F CB 0.697 39.602 39.000 -0.158 0.000 1.163 69 F HN -0.030 nan 8.300 nan 0.000 0.547 70 E N 5.955 125.356 120.200 -1.332 0.000 2.343 70 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 70 E C -3.096 172.699 176.600 -1.342 0.000 0.910 70 E CA -2.591 53.225 56.400 -0.973 0.000 0.757 70 E CB 1.576 31.076 29.700 -0.333 0.000 1.218 70 E HN 0.245 nan 8.360 nan 0.000 0.435 71 P HA -0.134 nan 4.420 nan 0.000 0.261 71 P C -0.085 177.085 177.300 -0.217 0.000 1.173 71 P CA 0.306 63.205 63.100 -0.335 0.000 0.760 71 P CB 0.854 32.603 31.700 0.082 0.000 0.783 72 Q N 0.910 120.649 119.800 -0.102 0.000 2.250 72 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 72 Q C 1.205 177.225 176.000 0.034 0.000 0.941 72 Q CA 1.106 56.888 55.803 -0.036 0.000 0.872 72 Q CB -0.411 28.334 28.738 0.013 0.000 0.965 72 Q HN 0.643 nan 8.270 nan 0.000 0.480 73 T N -1.555 113.052 114.554 0.087 0.000 2.934 73 T HA 0.224 4.574 4.350 -0.000 0.000 0.283 73 T C 0.419 175.222 174.700 0.171 0.000 1.005 73 T CA -0.623 61.554 62.100 0.128 0.000 1.041 73 T CB 1.271 70.237 68.868 0.163 0.000 1.042 73 T HN -0.212 nan 8.240 nan 0.000 0.505 74 D N 0.089 120.593 120.400 0.173 0.000 2.219 74 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 74 D C 1.276 177.761 176.300 0.307 0.000 0.970 74 D CA 0.840 54.951 54.000 0.185 0.000 0.851 74 D CB -0.270 40.609 40.800 0.133 0.000 0.943 74 D HN 0.668 nan 8.370 nan 0.000 0.488 75 F N 0.650 120.693 119.950 0.155 0.000 2.163 75 F HA -0.061 4.466 4.527 0.000 0.000 0.297 75 F C 2.277 178.308 175.800 0.385 0.000 1.094 75 F CA 0.889 59.029 58.000 0.233 0.000 1.290 75 F CB 0.122 39.235 39.000 0.188 0.000 1.017 75 F HN 0.017 nan 8.300 nan 0.000 0.483 76 G N 0.570 109.616 108.800 0.410 0.000 2.418 76 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 76 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 76 G C 1.551 176.655 174.900 0.340 0.000 1.158 76 G CA 0.717 46.071 45.100 0.423 0.000 0.771 76 G HN 0.285 nan 8.290 nan 0.000 0.545 77 K N -0.136 120.423 120.400 0.264 0.000 2.057 77 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 77 K C 2.370 179.086 176.600 0.193 0.000 1.049 77 K CA 0.894 57.302 56.287 0.202 0.000 0.931 77 K CB -0.164 32.423 32.500 0.145 0.000 0.714 77 K HN 0.185 nan 8.250 nan 0.000 0.440 78 I N 0.578 121.283 120.570 0.225 0.000 2.202 78 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 78 I C 2.246 178.444 176.117 0.136 0.000 1.091 78 I CA 1.273 62.691 61.300 0.197 0.000 1.368 78 I CB -0.939 37.215 38.000 0.256 0.000 1.058 78 I HN 0.069 nan 8.210 nan 0.000 0.410 79 F N 2.119 122.035 119.950 -0.057 0.000 2.126 79 F HA -0.279 4.248 4.527 0.000 0.000 0.299 79 F C 2.587 178.283 175.800 -0.174 0.000 1.096 79 F CA 2.195 59.989 58.000 -0.343 0.000 1.255 79 F CB -0.438 37.801 39.000 -1.268 0.000 0.997 79 F HN 0.012 nan 8.300 nan 0.000 0.479 80 T N 1.367 115.965 114.554 0.073 0.000 2.746 80 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 80 T C 2.081 176.805 174.700 0.039 0.000 1.039 80 T CA 1.895 64.099 62.100 0.172 0.000 1.142 80 T CB -0.503 68.584 68.868 0.365 0.000 0.866 80 T HN 0.287 nan 8.240 nan 0.000 0.444 81 I N 0.496 121.092 120.570 0.042 0.000 2.163 81 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 81 I C 2.108 178.257 176.117 0.053 0.000 1.085 81 I CA 0.960 62.285 61.300 0.041 0.000 1.347 81 I CB -0.302 37.777 38.000 0.131 0.000 1.044 81 I HN 0.159 nan 8.210 nan 0.000 0.408 82 L N -0.475 120.760 121.223 0.019 0.000 2.056 82 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 82 L C 2.367 179.174 176.870 -0.106 0.000 1.078 82 L CA 1.776 56.621 54.840 0.008 0.000 0.749 82 L CB -1.319 40.673 42.059 -0.112 0.000 0.901 82 L HN 0.233 nan 8.230 nan 0.000 0.433 83 Y N -0.107 119.915 120.300 -0.464 0.000 2.128 83 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 83 Y C 2.554 178.293 175.900 -0.270 0.000 1.154 83 Y CA 1.557 59.387 58.100 -0.449 0.000 1.149 83 Y CB -0.016 38.163 38.460 -0.468 0.000 0.976 83 Y HN 0.092 nan 8.280 nan 0.000 0.505 84 I N -0.981 119.462 120.570 -0.210 0.000 2.208 84 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 84 I C 1.769 177.612 176.117 -0.456 0.000 1.097 84 I CA 1.400 62.470 61.300 -0.383 0.000 1.363 84 I CB -0.455 37.261 38.000 -0.475 0.000 1.051 84 I HN 0.166 nan 8.210 nan 0.000 0.413 85 F N 0.446 120.309 119.950 -0.146 0.000 2.259 85 F HA -0.094 4.433 4.527 0.000 0.000 0.298 85 F C 2.293 177.999 175.800 -0.158 0.000 1.088 85 F CA 1.040 58.963 58.000 -0.128 0.000 1.358 85 F CB -0.585 38.366 39.000 -0.082 0.000 1.040 85 F HN -0.040 nan 8.300 nan 0.000 0.505 86 I N -0.351 120.182 120.570 -0.063 0.000 2.179 86 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 86 I C 2.764 178.762 176.117 -0.199 0.000 1.088 86 I CA 1.524 62.743 61.300 -0.134 0.000 1.357 86 I CB -1.125 36.743 38.000 -0.219 0.000 1.051 86 I HN 0.192 nan 8.210 nan 0.000 0.409 87 G N 1.138 109.753 108.800 -0.308 0.000 2.440 87 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 87 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 87 G C 1.687 176.433 174.900 -0.258 0.000 1.154 87 G CA 0.678 45.593 45.100 -0.308 0.000 0.767 87 G HN 0.331 nan 8.290 nan 0.000 0.552 88 I N 1.183 121.591 120.570 -0.271 0.000 2.315 88 I HA -0.047 4.122 4.170 -0.000 0.000 0.248 88 I C 3.055 178.955 176.117 -0.361 0.000 1.117 88 I CA 0.829 61.898 61.300 -0.386 0.000 1.404 88 I CB -0.389 37.426 38.000 -0.309 0.000 1.071 88 I HN 0.245 nan 8.210 nan 0.000 0.419 89 G N 1.190 109.926 108.800 -0.106 0.000 2.418 89 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 89 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 89 G C 1.712 176.606 174.900 -0.010 0.000 1.158 89 G CA 0.504 45.618 45.100 0.024 0.000 0.771 89 G HN 0.254 nan 8.290 nan 0.000 0.545 90 L N 0.210 121.391 121.223 -0.070 0.000 2.046 90 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 90 L C 3.016 179.937 176.870 0.084 0.000 1.077 90 L CA 0.507 55.323 54.840 -0.040 0.000 0.747 90 L CB -0.505 41.535 42.059 -0.032 0.000 0.896 90 L HN 0.095 nan 8.230 nan 0.000 0.432 91 V N -0.641 119.273 119.914 -0.001 0.000 2.295 91 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 91 V C 2.339 178.501 176.094 0.113 0.000 1.049 91 V CA 1.780 64.092 62.300 0.020 0.000 1.024 91 V CB -0.659 31.032 31.823 -0.220 0.000 0.648 91 V HN 0.201 nan 8.190 nan 0.000 0.447 92 F N 1.597 121.582 119.950 0.058 0.000 2.171 92 F HA -0.037 4.490 4.527 0.000 0.000 0.300 92 F C 2.407 178.241 175.800 0.057 0.000 1.090 92 F CA 1.080 59.108 58.000 0.048 0.000 1.293 92 F CB -1.609 37.397 39.000 0.011 0.000 1.013 92 F HN 0.187 nan 8.300 nan 0.000 0.486 93 G N -0.365 108.548 108.800 0.188 0.000 2.514 93 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 93 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 93 G C 1.700 176.612 174.900 0.020 0.000 1.198 93 G CA 0.896 46.014 45.100 0.030 0.000 0.780 93 G HN 0.242 nan 8.290 nan 0.000 0.565 94 F N 0.897 120.844 119.950 -0.005 0.000 2.065 94 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 94 F C 2.732 178.554 175.800 0.036 0.000 1.112 94 F CA 1.187 59.162 58.000 -0.042 0.000 1.212 94 F CB -0.427 38.510 39.000 -0.105 0.000 0.975 94 F HN 0.053 nan 8.300 nan 0.000 0.476 95 I N -0.971 119.771 120.570 0.285 0.000 2.208 95 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 95 I C 2.484 178.708 176.117 0.178 0.000 1.097 95 I CA 1.841 63.271 61.300 0.216 0.000 1.363 95 I CB -0.587 37.565 38.000 0.253 0.000 1.051 95 I HN 0.192 nan 8.210 nan 0.000 0.413 96 H N 1.477 120.604 119.070 0.095 0.000 2.352 96 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 96 H C 2.207 177.555 175.328 0.034 0.000 1.097 96 H CA 1.666 57.738 56.048 0.041 0.000 1.311 96 H CB 0.115 29.886 29.762 0.014 0.000 1.377 96 H HN -0.002 nan 8.280 nan 0.000 0.504 97 K N 0.014 120.408 120.400 -0.010 0.000 1.991 97 K HA -0.103 4.217 4.320 -0.000 0.000 0.212 97 K C 2.140 178.721 176.600 -0.031 0.000 1.049 97 K CA 1.102 57.359 56.287 -0.051 0.000 0.932 97 K CB -0.655 31.865 32.500 0.033 0.000 0.717 97 K HN 0.256 nan 8.250 nan 0.000 0.441 98 L N 0.835 122.088 121.223 0.051 0.000 2.447 98 L HA -0.147 4.193 4.340 -0.000 0.000 0.225 98 L C 2.150 179.021 176.870 0.000 0.000 1.148 98 L CA 1.357 56.226 54.840 0.048 0.000 0.808 98 L CB -0.847 41.264 42.059 0.086 0.000 0.928 98 L HN 0.160 nan 8.230 nan 0.000 0.448 99 A N -1.847 120.947 122.820 -0.043 0.000 1.984 99 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 99 A C 2.261 179.781 177.584 -0.108 0.000 1.173 99 A CA 0.994 52.994 52.037 -0.062 0.000 0.673 99 A CB -0.294 18.673 19.000 -0.054 0.000 0.830 99 A HN 0.156 nan 8.150 nan 0.000 0.453 100 V N 0.711 120.515 119.914 -0.184 0.000 2.331 100 V HA -0.158 3.962 4.120 -0.000 0.000 0.242 100 V C 1.923 177.968 176.094 -0.082 0.000 1.034 100 V CA 1.940 64.143 62.300 -0.162 0.000 1.027 100 V CB -1.025 30.658 31.823 -0.233 0.000 0.667 100 V HN 0.509 nan 8.190 nan 0.000 0.457 101 N N 0.117 118.779 118.700 -0.062 0.000 2.513 101 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 101 N C 1.267 176.764 175.510 -0.021 0.000 1.056 101 N CA 0.894 53.926 53.050 -0.029 0.000 0.907 101 N CB -0.111 38.371 38.487 -0.009 0.000 0.954 101 N HN 0.363 nan 8.380 nan 0.000 0.445 102 V N -0.379 119.521 119.914 -0.025 0.000 3.263 102 V HA 0.031 4.151 4.120 -0.000 0.000 0.248 102 V C 1.504 177.587 176.094 -0.017 0.000 1.145 102 V CA 0.845 63.136 62.300 -0.016 0.000 1.107 102 V CB 0.035 31.852 31.823 -0.009 0.000 0.797 102 V HN 0.268 nan 8.190 nan 0.000 0.467 103 Q N -0.195 119.590 119.800 -0.025 0.000 2.319 103 Q HA 0.281 4.621 4.340 -0.000 0.000 0.202 103 Q C 0.569 176.558 176.000 -0.019 0.000 0.896 103 Q CA -0.109 55.681 55.803 -0.021 0.000 0.942 103 Q CB 0.435 29.159 28.738 -0.024 0.000 1.083 103 Q HN 0.509 nan 8.270 nan 0.000 0.510 104 L N 0.000 121.210 121.223 -0.021 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 104 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 104 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502