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 1j95_1_C DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWSVETA DATA SEQUENCE TTVGYGDLYP VTLWGRCVAV VVMVAGITSF GLVTAALATW FVGREQER 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 177.007 176.870 0.228 0.000 1.165 24 L CA 0.000 54.932 54.840 0.153 0.000 0.813 24 L CB 0.000 42.155 42.059 0.160 0.000 0.961 25 H N -2.084 117.110 119.070 0.207 0.000 2.575 25 H HA 0.100 4.656 4.556 0.000 0.000 0.267 25 H C 1.333 176.769 175.328 0.180 0.000 0.966 25 H CA 0.711 56.862 56.048 0.171 0.000 1.165 25 H CB 0.046 29.903 29.762 0.157 0.000 1.433 25 H HN 0.702 nan 8.280 nan 0.000 0.544 26 W N 1.903 122.957 121.300 -0.410 0.000 3.139 26 W HA 0.254 4.914 4.660 0.000 0.000 0.260 26 W C 2.546 178.950 176.519 -0.192 0.000 1.312 26 W CA 1.185 58.322 57.345 -0.347 0.000 1.606 26 W CB -0.032 29.178 29.460 -0.417 0.000 1.118 26 W HN 0.348 nan 8.180 nan 0.000 0.675 27 R N 0.172 120.718 120.500 0.077 0.000 2.276 27 R HA 0.445 4.785 4.340 0.000 0.000 0.196 27 R C 1.756 178.059 176.300 0.006 0.000 0.961 27 R CA 1.245 57.364 56.100 0.031 0.000 1.024 27 R CB -0.970 29.348 30.300 0.030 0.000 0.940 27 R HN 0.150 nan 8.270 nan 0.000 0.480 28 A N -0.110 122.713 122.820 0.005 0.000 2.063 28 A HA 0.570 4.890 4.320 0.000 0.000 0.211 28 A C 2.572 180.115 177.584 -0.069 0.000 1.177 28 A CA 0.972 53.000 52.037 -0.016 0.000 0.759 28 A CB -0.191 18.818 19.000 0.016 0.000 0.857 28 A HN 0.664 nan 8.150 nan 0.000 0.468 29 A N -0.098 122.651 122.820 -0.118 0.000 1.854 29 A HA 0.224 4.544 4.320 0.000 0.000 0.214 29 A C 2.300 179.777 177.584 -0.177 0.000 1.192 29 A CA 1.627 53.538 52.037 -0.210 0.000 0.611 29 A CB -1.339 17.427 19.000 -0.391 0.000 0.832 29 A HN 0.711 nan 8.150 nan 0.000 0.442 30 G N -0.773 107.951 108.800 -0.126 0.000 2.509 30 G HA2 0.119 4.079 3.960 0.000 0.000 0.218 30 G HA3 0.119 4.079 3.960 0.000 0.000 0.218 30 G C 1.486 176.334 174.900 -0.088 0.000 1.124 30 G CA 1.171 46.210 45.100 -0.102 0.000 0.776 30 G HN 0.750 nan 8.290 nan 0.000 0.547 31 A N 0.862 123.636 122.820 -0.076 0.000 1.969 31 A HA 0.389 4.709 4.320 0.000 0.000 0.218 31 A C 2.712 180.251 177.584 -0.075 0.000 1.169 31 A CA 1.867 53.868 52.037 -0.060 0.000 0.635 31 A CB -0.455 18.520 19.000 -0.043 0.000 0.810 31 A HN 0.568 nan 8.150 nan 0.000 0.445 32 A N -0.758 121.999 122.820 -0.104 0.000 1.840 32 A HA -0.017 4.303 4.320 0.000 0.000 0.214 32 A C 2.279 179.782 177.584 -0.135 0.000 1.198 32 A CA 2.151 54.116 52.037 -0.120 0.000 0.608 32 A CB -1.412 17.493 19.000 -0.158 0.000 0.839 32 A HN 0.387 nan 8.150 nan 0.000 0.443 33 T N 0.308 114.763 114.554 -0.166 0.000 2.536 33 T HA -0.241 4.109 4.350 0.000 0.000 0.263 33 T C 1.886 176.522 174.700 -0.107 0.000 1.115 33 T CA 2.336 64.338 62.100 -0.163 0.000 1.180 33 T CB -0.930 67.846 68.868 -0.153 0.000 0.864 33 T HN 0.159 nan 8.240 nan 0.000 0.419 34 V N 1.616 121.480 119.914 -0.083 0.000 2.231 34 V HA -0.184 3.936 4.120 0.000 0.000 0.250 34 V C 2.455 178.519 176.094 -0.051 0.000 1.058 34 V CA 1.974 64.240 62.300 -0.057 0.000 1.022 34 V CB -0.898 30.897 31.823 -0.046 0.000 0.640 34 V HN 0.342 nan 8.190 nan 0.000 0.445 35 L N -0.810 120.381 121.223 -0.054 0.000 2.191 35 L HA -0.116 4.224 4.340 0.000 0.000 0.212 35 L C 2.028 178.870 176.870 -0.046 0.000 1.103 35 L CA 1.769 56.583 54.840 -0.045 0.000 0.769 35 L CB -0.542 41.489 42.059 -0.045 0.000 0.908 35 L HN 0.315 nan 8.230 nan 0.000 0.438 36 L N -1.683 119.502 121.223 -0.063 0.000 2.127 36 L HA 0.001 4.341 4.340 0.000 0.000 0.203 36 L C 2.295 179.138 176.870 -0.045 0.000 1.080 36 L CA 1.333 56.137 54.840 -0.060 0.000 0.768 36 L CB -0.511 41.497 42.059 -0.086 0.000 0.924 36 L HN 0.051 nan 8.230 nan 0.000 0.444 37 V N 0.075 119.961 119.914 -0.046 0.000 2.660 37 V HA -0.308 3.812 4.120 0.000 0.000 0.257 37 V C 2.393 178.481 176.094 -0.011 0.000 1.088 37 V CA 2.019 64.302 62.300 -0.028 0.000 1.106 37 V CB -0.789 31.018 31.823 -0.028 0.000 0.686 37 V HN 0.403 nan 8.190 nan 0.000 0.481 38 I N -0.275 120.287 120.570 -0.014 0.000 2.206 38 I HA -0.132 4.038 4.170 0.000 0.000 0.239 38 I C 2.318 178.439 176.117 0.008 0.000 1.078 38 I CA 1.075 62.375 61.300 0.000 0.000 1.367 38 I CB -0.474 37.524 38.000 -0.004 0.000 1.078 38 I HN 0.118 nan 8.210 nan 0.000 0.413 39 V N 1.397 121.307 119.914 -0.007 0.000 2.546 39 V HA -0.278 3.842 4.120 0.000 0.000 0.254 39 V C 2.295 178.386 176.094 -0.005 0.000 1.076 39 V CA 1.588 63.882 62.300 -0.009 0.000 1.087 39 V CB -0.889 30.915 31.823 -0.031 0.000 0.674 39 V HN 0.350 nan 8.190 nan 0.000 0.470 40 L N -0.736 120.482 121.223 -0.009 0.000 1.982 40 L HA -0.089 4.251 4.340 0.000 0.000 0.206 40 L C 2.495 179.398 176.870 0.056 0.000 1.078 40 L CA 1.547 56.386 54.840 -0.003 0.000 0.749 40 L CB -0.695 41.357 42.059 -0.011 0.000 0.894 40 L HN 0.244 nan 8.230 nan 0.000 0.436 41 L N -0.032 121.226 121.223 0.059 0.000 2.051 41 L HA -0.281 4.059 4.340 0.000 0.000 0.214 41 L C 2.855 179.805 176.870 0.133 0.000 1.076 41 L CA 1.361 56.255 54.840 0.091 0.000 0.758 41 L CB -1.083 41.010 42.059 0.057 0.000 0.890 41 L HN 0.331 nan 8.230 nan 0.000 0.433 42 A N 0.864 123.744 122.820 0.100 0.000 1.827 42 A HA -0.160 4.161 4.320 0.000 0.000 0.215 42 A C 2.424 180.088 177.584 0.134 0.000 1.212 42 A CA 1.993 54.099 52.037 0.116 0.000 0.624 42 A CB -1.547 17.492 19.000 0.065 0.000 0.853 42 A HN 0.412 nan 8.150 nan 0.000 0.450 43 G N -1.348 107.510 108.800 0.097 0.000 2.448 43 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 43 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 43 G C 1.857 176.883 174.900 0.211 0.000 1.127 43 G CA 1.565 46.739 45.100 0.122 0.000 0.766 43 G HN 0.576 nan 8.290 nan 0.000 0.552 44 S N -0.572 115.254 115.700 0.210 0.000 2.351 44 S HA -0.213 4.257 4.470 0.000 0.000 0.220 44 S C 2.085 176.829 174.600 0.240 0.000 1.035 44 S CA 1.766 60.124 58.200 0.265 0.000 1.031 44 S CB -0.457 62.868 63.200 0.207 0.000 0.928 44 S HN 0.521 nan 8.310 nan 0.000 0.433 45 Y N 1.831 122.195 120.300 0.106 0.000 2.153 45 Y HA 0.047 4.597 4.550 0.000 0.000 0.289 45 Y C 2.103 178.049 175.900 0.075 0.000 1.127 45 Y CA 1.581 59.729 58.100 0.080 0.000 1.131 45 Y CB -0.999 37.498 38.460 0.062 0.000 0.995 45 Y HN 0.321 nan 8.280 nan 0.000 0.505 46 L N 1.123 122.298 121.223 -0.080 0.000 2.137 46 L HA -0.204 4.136 4.340 0.000 0.000 0.213 46 L C 2.147 178.926 176.870 -0.152 0.000 1.085 46 L CA 2.345 57.090 54.840 -0.158 0.000 0.760 46 L CB -1.315 40.746 42.059 0.004 0.000 0.893 46 L HN 0.318 nan 8.230 nan 0.000 0.434 47 A N -1.255 121.527 122.820 -0.063 0.000 1.855 47 A HA -0.088 4.232 4.320 0.000 0.000 0.213 47 A C 2.334 179.836 177.584 -0.137 0.000 1.195 47 A CA 1.365 53.356 52.037 -0.076 0.000 0.610 47 A CB -1.297 17.705 19.000 0.004 0.000 0.837 47 A HN 0.278 nan 8.150 nan 0.000 0.444 48 V N 0.429 120.273 119.914 -0.117 0.000 2.511 48 V HA -0.289 3.831 4.120 0.000 0.000 0.257 48 V C 2.319 178.340 176.094 -0.122 0.000 1.088 48 V CA 2.265 64.501 62.300 -0.106 0.000 1.098 48 V CB -0.535 31.273 31.823 -0.024 0.000 0.674 48 V HN 0.549 nan 8.190 nan 0.000 0.470 49 L N -0.241 120.871 121.223 -0.185 0.000 1.993 49 L HA -0.001 4.339 4.340 0.000 0.000 0.206 49 L C 2.735 179.571 176.870 -0.056 0.000 1.074 49 L CA 1.563 56.315 54.840 -0.146 0.000 0.746 49 L CB -1.039 40.876 42.059 -0.240 0.000 0.896 49 L HN 0.329 nan 8.230 nan 0.000 0.435 50 A N -0.654 122.164 122.820 -0.003 0.000 2.186 50 A HA -0.222 4.098 4.320 0.000 0.000 0.219 50 A C 2.025 179.636 177.584 0.045 0.000 1.159 50 A CA 1.958 54.068 52.037 0.123 0.000 0.680 50 A CB -0.371 18.823 19.000 0.323 0.000 0.787 50 A HN 0.478 nan 8.150 nan 0.000 0.467 51 E N -0.188 119.986 120.200 -0.043 0.000 2.101 51 E HA 0.115 4.465 4.350 0.000 0.000 0.194 51 E C 0.987 177.543 176.600 -0.074 0.000 0.950 51 E CA -0.307 56.042 56.400 -0.084 0.000 0.917 51 E CB -0.150 29.447 29.700 -0.172 0.000 0.963 51 E HN 0.363 nan 8.360 nan 0.000 0.476 52 R N -0.108 120.344 120.500 -0.080 0.000 2.870 52 R HA -0.132 4.208 4.340 0.000 0.000 0.283 52 R C 0.350 176.624 176.300 -0.043 0.000 0.805 52 R CA 1.277 57.341 56.100 -0.059 0.000 1.110 52 R CB -0.787 29.486 30.300 -0.044 0.000 0.900 52 R HN 0.587 nan 8.270 nan 0.000 0.406 53 G N 1.895 110.670 108.800 -0.042 0.000 2.307 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.210 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.210 53 G C 0.048 174.928 174.900 -0.034 0.000 1.005 53 G CA -0.054 45.027 45.100 -0.033 0.000 0.634 53 G HN 0.949 nan 8.290 nan 0.000 0.496 54 A N 1.304 124.100 122.820 -0.040 0.000 2.313 54 A HA 0.727 5.047 4.320 0.000 0.000 0.261 54 A C -1.687 175.871 177.584 -0.043 0.000 1.090 54 A CA -0.520 51.495 52.037 -0.037 0.000 0.807 54 A CB -0.122 18.857 19.000 -0.034 0.000 1.055 54 A HN 0.234 nan 8.150 nan 0.000 0.492 55 P HA 0.262 nan 4.420 nan 0.000 0.267 55 P C 0.876 178.146 177.300 -0.050 0.000 1.200 55 P CA 1.494 64.573 63.100 -0.035 0.000 0.772 55 P CB 0.374 32.060 31.700 -0.023 0.000 0.855 56 G N 1.208 109.976 108.800 -0.053 0.000 2.269 56 G HA2 -0.179 3.781 3.960 0.000 0.000 0.277 56 G HA3 -0.179 3.781 3.960 0.000 0.000 0.277 56 G C 0.483 175.306 174.900 -0.127 0.000 1.008 56 G CA 0.123 45.177 45.100 -0.076 0.000 0.774 56 G HN 0.864 nan 8.290 nan 0.000 0.511 57 A N -1.094 121.659 122.820 -0.113 0.000 2.425 57 A HA 0.655 4.975 4.320 0.000 0.000 0.249 57 A C 1.060 178.549 177.584 -0.159 0.000 1.084 57 A CA 1.025 52.976 52.037 -0.144 0.000 0.781 57 A CB 0.392 19.329 19.000 -0.105 0.000 1.019 57 A HN 0.611 nan 8.150 nan 0.000 0.490 58 Q N 1.213 120.887 119.800 -0.211 0.000 2.384 58 Q HA 0.216 4.556 4.340 0.000 0.000 0.264 58 Q C -0.225 175.689 176.000 -0.144 0.000 0.825 58 Q CA 0.010 55.706 55.803 -0.178 0.000 0.984 58 Q CB 0.217 28.806 28.738 -0.247 0.000 1.183 58 Q HN 0.691 nan 8.270 nan 0.000 0.537 59 L N 2.224 123.323 121.223 -0.207 0.000 2.437 59 L HA 0.186 4.526 4.340 0.000 0.000 0.243 59 L C 0.970 177.770 176.870 -0.117 0.000 1.346 59 L CA 0.125 54.851 54.840 -0.189 0.000 1.233 59 L CB -0.141 41.701 42.059 -0.363 0.000 1.436 59 L HN 0.224 nan 8.230 nan 0.000 0.416 60 I N -1.105 119.425 120.570 -0.067 0.000 2.731 60 I HA 0.005 4.175 4.170 0.000 0.000 0.260 60 I C 0.982 177.096 176.117 -0.006 0.000 1.138 60 I CA 0.532 61.808 61.300 -0.041 0.000 1.461 60 I CB 0.312 38.290 38.000 -0.036 0.000 1.128 60 I HN 0.369 nan 8.210 nan 0.000 0.438 61 T N -0.787 113.775 114.554 0.014 0.000 2.902 61 T HA 0.228 4.579 4.350 0.000 0.000 0.280 61 T C 1.043 175.786 174.700 0.071 0.000 0.992 61 T CA 0.123 62.248 62.100 0.041 0.000 1.015 61 T CB 0.850 69.743 68.868 0.042 0.000 1.044 61 T HN 0.263 nan 8.240 nan 0.000 0.520 62 Y N 1.167 121.523 120.300 0.095 0.000 2.184 62 Y HA 0.083 4.633 4.550 0.000 0.000 0.290 62 Y C -0.062 175.925 175.900 0.145 0.000 1.129 62 Y CA 1.219 59.400 58.100 0.136 0.000 1.144 62 Y CB -2.601 35.946 38.460 0.146 0.000 0.995 62 Y HN 0.645 nan 8.280 nan 0.000 0.513 63 P HA -0.120 nan 4.420 nan 0.000 0.230 63 P C 0.956 178.369 177.300 0.187 0.000 1.158 63 P CA 1.254 64.437 63.100 0.139 0.000 0.769 63 P CB -0.163 31.592 31.700 0.092 0.000 0.807 64 R N 0.213 120.815 120.500 0.170 0.000 2.052 64 R HA 0.119 4.459 4.340 0.000 0.000 0.224 64 R C 2.452 178.936 176.300 0.308 0.000 1.149 64 R CA 1.219 57.449 56.100 0.216 0.000 0.962 64 R CB -0.933 29.441 30.300 0.124 0.000 0.856 64 R HN 0.058 nan 8.270 nan 0.000 0.433 65 A N 0.996 123.950 122.820 0.223 0.000 2.186 65 A HA -0.149 4.171 4.320 0.000 0.000 0.219 65 A C 1.910 179.728 177.584 0.391 0.000 1.159 65 A CA 0.993 53.198 52.037 0.280 0.000 0.680 65 A CB -0.312 18.776 19.000 0.147 0.000 0.787 65 A HN 0.222 nan 8.150 nan 0.000 0.467 66 L N -1.285 120.126 121.223 0.312 0.000 2.084 66 L HA 0.006 4.346 4.340 0.000 0.000 0.202 66 L C 2.270 179.314 176.870 0.289 0.000 1.074 66 L CA 1.729 56.727 54.840 0.264 0.000 0.757 66 L CB -0.614 41.578 42.059 0.221 0.000 0.918 66 L HN 0.707 nan 8.230 nan 0.000 0.444 67 W N -0.688 120.711 121.300 0.164 0.000 2.374 67 W HA -0.279 4.381 4.660 0.000 0.000 0.288 67 W C 2.098 178.736 176.519 0.197 0.000 1.218 67 W CA 1.419 58.855 57.345 0.151 0.000 1.245 67 W CB -0.698 28.845 29.460 0.139 0.000 1.126 67 W HN 0.481 nan 8.180 nan 0.000 0.545 68 W N 2.939 124.255 121.300 0.027 0.000 2.311 68 W HA -0.322 4.338 4.660 0.000 0.000 0.326 68 W C 3.013 179.436 176.519 -0.161 0.000 1.239 68 W CA 3.912 61.209 57.345 -0.080 0.000 1.258 68 W CB -0.999 28.489 29.460 0.046 0.000 1.165 68 W HN -0.026 nan 8.180 nan 0.000 0.466 69 S N 0.207 115.710 115.700 -0.328 0.000 2.380 69 S HA -0.301 4.169 4.470 0.000 0.000 0.229 69 S C 1.810 176.125 174.600 -0.475 0.000 1.043 69 S CA 2.401 60.229 58.200 -0.620 0.000 1.038 69 S CB -1.414 61.653 63.200 -0.223 0.000 0.872 69 S HN 0.217 nan 8.310 nan 0.000 0.456 70 V N 2.887 122.599 119.914 -0.336 0.000 2.295 70 V HA -0.185 3.935 4.120 0.000 0.000 0.246 70 V C 2.825 178.651 176.094 -0.447 0.000 1.049 70 V CA 2.222 64.335 62.300 -0.312 0.000 1.024 70 V CB -1.019 30.652 31.823 -0.253 0.000 0.648 70 V HN 0.749 nan 8.190 nan 0.000 0.447 71 E N -0.272 119.542 120.200 -0.644 0.000 2.347 71 E HA -0.153 4.197 4.350 0.000 0.000 0.196 71 E C 1.927 178.235 176.600 -0.487 0.000 1.008 71 E CA 1.403 57.436 56.400 -0.611 0.000 0.852 71 E CB 0.043 29.325 29.700 -0.697 0.000 0.783 71 E HN 0.610 nan 8.360 nan 0.000 0.505 72 T N -0.127 114.078 114.554 -0.582 0.000 2.983 72 T HA 0.180 4.530 4.350 0.000 0.000 0.250 72 T C 1.707 176.155 174.700 -0.419 0.000 1.037 72 T CA 0.664 62.431 62.100 -0.555 0.000 1.142 72 T CB 0.117 68.401 68.868 -0.973 0.000 0.876 72 T HN 0.275 nan 8.240 nan 0.000 0.455 73 A N 1.773 124.353 122.820 -0.399 0.000 2.209 73 A HA 0.014 4.334 4.320 0.000 0.000 0.212 73 A C 2.105 179.550 177.584 -0.231 0.000 1.158 73 A CA 1.475 53.360 52.037 -0.253 0.000 0.742 73 A CB -0.714 18.180 19.000 -0.176 0.000 0.790 73 A HN 0.561 nan 8.150 nan 0.000 0.472 74 T N -3.936 110.431 114.554 -0.312 0.000 3.085 74 T HA 0.211 4.561 4.350 0.000 0.000 0.264 74 T C 0.732 175.211 174.700 -0.369 0.000 1.019 74 T CA 0.898 62.757 62.100 -0.403 0.000 0.910 74 T CB -0.804 67.846 68.868 -0.364 0.000 1.059 74 T HN 1.229 nan 8.240 nan 0.000 0.542 75 T N -0.587 113.778 114.554 -0.314 0.000 4.040 75 T HA -0.241 4.109 4.350 0.000 0.000 0.341 75 T C 1.012 175.547 174.700 -0.275 0.000 0.758 75 T CA 0.698 62.639 62.100 -0.264 0.000 1.893 75 T CB -2.888 65.845 68.868 -0.225 0.000 1.886 75 T HN 0.364 nan 8.240 nan 0.000 0.833 76 V N 0.670 120.379 119.914 -0.343 0.000 2.331 76 V HA 0.374 4.494 4.120 0.000 0.000 0.242 76 V C 2.505 178.358 176.094 -0.401 0.000 1.034 76 V CA 1.202 63.247 62.300 -0.424 0.000 1.027 76 V CB -1.247 30.211 31.823 -0.608 0.000 0.667 76 V HN 1.726 nan 8.190 nan 0.000 0.457 77 G N -0.092 108.498 108.800 -0.349 0.000 2.372 77 G HA2 -0.312 3.648 3.960 0.000 0.000 0.290 77 G HA3 -0.312 3.648 3.960 0.000 0.000 0.290 77 G C 0.174 175.025 174.900 -0.082 0.000 0.965 77 G CA 0.835 45.835 45.100 -0.166 0.000 1.263 77 G HN 0.558 nan 8.290 nan 0.000 0.498 78 Y N -0.311 120.017 120.300 0.046 0.000 2.384 78 Y HA 0.114 4.664 4.550 0.000 0.000 0.289 78 Y C 2.497 178.451 175.900 0.089 0.000 1.152 78 Y CA 1.290 59.439 58.100 0.082 0.000 1.258 78 Y CB 0.025 38.575 38.460 0.151 0.000 0.979 78 Y HN 1.330 nan 8.280 nan 0.000 0.549 79 G N 0.518 109.480 108.800 0.271 0.000 2.149 79 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 79 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 79 G C 0.502 175.601 174.900 0.332 0.000 1.018 79 G CA 0.467 45.693 45.100 0.210 0.000 0.728 79 G HN 0.553 nan 8.290 nan 0.000 0.508 80 D N -1.036 119.594 120.400 0.383 0.000 2.346 80 D HA 0.262 4.902 4.640 0.000 0.000 0.206 80 D C 0.743 177.234 176.300 0.319 0.000 1.001 80 D CA 0.378 54.569 54.000 0.317 0.000 0.871 80 D CB 0.425 41.397 40.800 0.286 0.000 0.943 80 D HN 0.401 nan 8.370 nan 0.000 0.518 81 L N 0.183 121.656 121.223 0.417 0.000 2.505 81 L HA 0.448 4.788 4.340 0.000 0.000 0.259 81 L C -1.252 175.861 176.870 0.406 0.000 0.952 81 L CA -1.066 53.944 54.840 0.284 0.000 0.840 81 L CB 2.155 44.390 42.059 0.294 0.000 1.358 81 L HN 0.153 nan 8.230 nan 0.000 0.409 82 Y N 1.016 121.273 120.300 -0.073 0.000 2.774 82 Y HA 0.795 5.345 4.550 0.000 0.000 0.346 82 Y C -3.171 172.569 175.900 -0.267 0.000 1.222 82 Y CA -2.080 55.944 58.100 -0.126 0.000 1.088 82 Y CB 1.181 39.688 38.460 0.079 0.000 1.354 82 Y HN 0.339 nan 8.280 nan 0.000 0.455 83 P HA 0.298 nan 4.420 nan 0.000 0.284 83 P C 0.173 177.447 177.300 -0.044 0.000 1.258 83 P CA -0.348 62.629 63.100 -0.206 0.000 0.824 83 P CB 2.494 34.072 31.700 -0.202 0.000 1.038 84 V N -1.675 118.184 119.914 -0.092 0.000 3.502 84 V HA 0.185 4.306 4.120 0.000 0.000 0.288 84 V C 0.623 176.718 176.094 0.003 0.000 1.461 84 V CA 0.425 62.711 62.300 -0.023 0.000 1.029 84 V CB -0.642 31.137 31.823 -0.075 0.000 0.843 84 V HN 0.590 nan 8.190 nan 0.000 0.438 85 T N -1.707 112.844 114.554 -0.006 0.000 2.771 85 T HA 0.627 4.977 4.350 0.000 0.000 0.291 85 T C 1.373 176.125 174.700 0.085 0.000 0.954 85 T CA 0.326 62.451 62.100 0.041 0.000 1.045 85 T CB 1.414 70.313 68.868 0.051 0.000 0.917 85 T HN 0.946 nan 8.240 nan 0.000 0.484 86 L N 3.267 124.556 121.223 0.109 0.000 2.447 86 L HA 0.118 4.458 4.340 0.000 0.000 0.225 86 L C 2.065 179.066 176.870 0.218 0.000 1.148 86 L CA 1.348 56.267 54.840 0.132 0.000 0.808 86 L CB -1.869 40.263 42.059 0.122 0.000 0.928 86 L HN 1.029 nan 8.230 nan 0.000 0.448 87 W N -0.314 120.980 121.300 -0.010 0.000 2.633 87 W HA 0.096 4.756 4.660 0.000 0.000 0.295 87 W C 2.166 178.682 176.519 -0.006 0.000 1.133 87 W CA 0.693 58.033 57.345 -0.009 0.000 1.490 87 W CB 0.029 29.477 29.460 -0.021 0.000 1.127 87 W HN 0.363 nan 8.180 nan 0.000 0.538 88 G N 1.205 110.019 108.800 0.024 0.000 2.462 88 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 88 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 88 G C 1.501 176.347 174.900 -0.090 0.000 1.121 88 G CA 0.506 45.539 45.100 -0.110 0.000 0.758 88 G HN 0.230 nan 8.290 nan 0.000 0.559 89 R N -0.601 119.882 120.500 -0.029 0.000 2.237 89 R HA -0.010 4.331 4.340 0.000 0.000 0.219 89 R C 2.347 178.643 176.300 -0.006 0.000 1.080 89 R CA 0.854 56.970 56.100 0.027 0.000 0.995 89 R CB -0.421 29.909 30.300 0.050 0.000 0.875 89 R HN 0.433 nan 8.270 nan 0.000 0.462 90 C N -0.431 118.794 119.300 -0.127 0.000 2.486 90 C HA 0.007 4.467 4.460 0.000 0.000 0.279 90 C C 2.646 177.543 174.990 -0.156 0.000 1.302 90 C CA 0.037 58.939 59.018 -0.193 0.000 1.720 90 C CB -0.513 26.969 27.740 -0.430 0.000 2.030 90 C HN 0.220 nan 8.230 nan 0.000 0.490 91 V N 2.143 121.953 119.914 -0.174 0.000 2.324 91 V HA -0.273 3.848 4.120 0.000 0.000 0.250 91 V C 2.725 178.887 176.094 0.114 0.000 1.060 91 V CA 2.312 64.587 62.300 -0.041 0.000 1.042 91 V CB -1.496 30.346 31.823 0.032 0.000 0.650 91 V HN 0.605 nan 8.190 nan 0.000 0.450 92 A N 0.356 123.317 122.820 0.235 0.000 1.834 92 A HA -0.208 4.113 4.320 0.000 0.000 0.216 92 A C 2.362 179.971 177.584 0.041 0.000 1.203 92 A CA 2.461 54.664 52.037 0.276 0.000 0.621 92 A CB -1.086 18.128 19.000 0.356 0.000 0.841 92 A HN 0.333 nan 8.150 nan 0.000 0.446 93 V N -0.287 119.639 119.914 0.020 0.000 2.428 93 V HA -0.274 3.846 4.120 0.000 0.000 0.255 93 V C 2.447 178.514 176.094 -0.046 0.000 1.080 93 V CA 2.097 64.384 62.300 -0.022 0.000 1.083 93 V CB -0.936 30.872 31.823 -0.024 0.000 0.665 93 V HN 0.376 nan 8.190 nan 0.000 0.461 94 V N -0.827 119.056 119.914 -0.050 0.000 2.488 94 V HA -0.114 4.006 4.120 0.000 0.000 0.246 94 V C 2.272 178.323 176.094 -0.071 0.000 1.046 94 V CA 1.447 63.713 62.300 -0.058 0.000 1.053 94 V CB 0.227 32.014 31.823 -0.061 0.000 0.679 94 V HN 0.436 nan 8.190 nan 0.000 0.458 95 V N -0.592 119.263 119.914 -0.098 0.000 2.719 95 V HA -0.209 3.912 4.120 0.000 0.000 0.252 95 V C 2.193 178.178 176.094 -0.182 0.000 1.065 95 V CA 1.633 63.832 62.300 -0.168 0.000 1.086 95 V CB -0.450 31.182 31.823 -0.318 0.000 0.700 95 V HN 0.432 nan 8.190 nan 0.000 0.467 96 M N -0.343 119.162 119.600 -0.159 0.000 2.074 96 M HA -0.123 4.358 4.480 0.000 0.000 0.259 96 M C 2.307 178.548 176.300 -0.098 0.000 1.079 96 M CA 1.745 56.959 55.300 -0.145 0.000 1.119 96 M CB -0.657 31.875 32.600 -0.112 0.000 1.297 96 M HN 0.198 nan 8.290 nan 0.000 0.416 97 V N 1.019 120.890 119.914 -0.072 0.000 2.370 97 V HA -0.328 3.792 4.120 0.000 0.000 0.252 97 V C 2.660 178.730 176.094 -0.039 0.000 1.068 97 V CA 2.055 64.325 62.300 -0.050 0.000 1.061 97 V CB -1.719 30.079 31.823 -0.041 0.000 0.656 97 V HN 0.573 nan 8.190 nan 0.000 0.455 98 A N 0.776 123.567 122.820 -0.049 0.000 1.859 98 A HA -0.170 4.150 4.320 0.000 0.000 0.217 98 A C 2.474 180.052 177.584 -0.009 0.000 1.198 98 A CA 2.412 54.426 52.037 -0.038 0.000 0.629 98 A CB -1.455 17.512 19.000 -0.054 0.000 0.830 98 A HN 0.540 nan 8.150 nan 0.000 0.446 99 G N -0.229 108.568 108.800 -0.006 0.000 2.404 99 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 99 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 99 G C 1.541 176.549 174.900 0.180 0.000 1.174 99 G CA 1.077 46.240 45.100 0.106 0.000 0.780 99 G HN 0.497 nan 8.290 nan 0.000 0.537 100 I N 1.008 121.593 120.570 0.025 0.000 2.151 100 I HA -0.231 3.939 4.170 0.000 0.000 0.243 100 I C 2.985 179.138 176.117 0.061 0.000 1.080 100 I CA 1.734 63.036 61.300 0.003 0.000 1.339 100 I CB -0.887 37.083 38.000 -0.050 0.000 1.039 100 I HN 0.116 nan 8.210 nan 0.000 0.409 101 T N 0.244 114.818 114.554 0.034 0.000 2.674 101 T HA -0.156 4.194 4.350 0.000 0.000 0.265 101 T C 2.133 176.848 174.700 0.025 0.000 1.039 101 T CA 1.791 63.902 62.100 0.018 0.000 1.150 101 T CB -0.327 68.537 68.868 -0.006 0.000 0.864 101 T HN 0.301 nan 8.240 nan 0.000 0.427 102 S N 1.311 117.024 115.700 0.022 0.000 2.368 102 S HA -0.124 4.346 4.470 0.000 0.000 0.226 102 S C 1.740 176.280 174.600 -0.100 0.000 1.044 102 S CA 1.452 59.611 58.200 -0.068 0.000 1.062 102 S CB -0.670 62.450 63.200 -0.133 0.000 0.931 102 S HN 0.417 nan 8.310 nan 0.000 0.440 103 F N 1.656 121.550 119.950 -0.092 0.000 2.113 103 F HA 0.041 4.568 4.527 0.000 0.000 0.297 103 F C 2.741 178.486 175.800 -0.092 0.000 1.103 103 F CA 0.897 58.840 58.000 -0.096 0.000 1.248 103 F CB -1.243 37.703 39.000 -0.090 0.000 0.999 103 F HN 0.308 nan 8.300 nan 0.000 0.475 104 G N -0.107 108.765 108.800 0.122 0.000 2.462 104 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 104 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 104 G C 1.655 176.549 174.900 -0.010 0.000 1.121 104 G CA 0.932 46.054 45.100 0.038 0.000 0.758 104 G HN 0.438 nan 8.290 nan 0.000 0.559 105 L N 0.034 121.236 121.223 -0.036 0.000 2.446 105 L HA 0.240 4.580 4.340 0.000 0.000 0.219 105 L C 2.229 179.017 176.870 -0.136 0.000 1.116 105 L CA 0.376 55.171 54.840 -0.074 0.000 0.844 105 L CB 0.262 42.275 42.059 -0.077 0.000 0.970 105 L HN 0.036 nan 8.230 nan 0.000 0.457 106 V N -0.801 119.016 119.914 -0.162 0.000 3.174 106 V HA -0.082 4.038 4.120 0.000 0.000 0.254 106 V C 2.246 178.218 176.094 -0.203 0.000 1.120 106 V CA 1.638 63.786 62.300 -0.253 0.000 1.114 106 V CB 0.114 31.770 31.823 -0.278 0.000 0.756 106 V HN 0.447 nan 8.190 nan 0.000 0.467 107 T N 0.515 115.007 114.554 -0.102 0.000 2.978 107 T HA 0.027 4.377 4.350 0.000 0.000 0.262 107 T C 2.036 176.696 174.700 -0.068 0.000 1.063 107 T CA 1.270 63.331 62.100 -0.065 0.000 1.140 107 T CB -0.112 68.749 68.868 -0.012 0.000 0.886 107 T HN 0.502 nan 8.240 nan 0.000 0.470 108 A N 1.201 123.984 122.820 -0.062 0.000 2.014 108 A HA 0.357 4.678 4.320 0.000 0.000 0.218 108 A C 2.509 180.081 177.584 -0.020 0.000 1.163 108 A CA 1.418 53.435 52.037 -0.032 0.000 0.652 108 A CB -0.732 18.253 19.000 -0.024 0.000 0.808 108 A HN 0.473 nan 8.150 nan 0.000 0.449 109 A N -0.034 122.727 122.820 -0.098 0.000 1.872 109 A HA 0.065 4.385 4.320 0.000 0.000 0.214 109 A C 2.051 179.606 177.584 -0.048 0.000 1.187 109 A CA 1.237 53.204 52.037 -0.116 0.000 0.614 109 A CB -0.547 18.080 19.000 -0.622 0.000 0.826 109 A HN 0.433 nan 8.150 nan 0.000 0.442 110 L N -0.651 120.470 121.223 -0.171 0.000 2.201 110 L HA -0.162 4.178 4.340 0.000 0.000 0.212 110 L C 2.999 179.762 176.870 -0.179 0.000 1.105 110 L CA 0.787 55.557 54.840 -0.116 0.000 0.775 110 L CB -0.613 41.300 42.059 -0.243 0.000 0.913 110 L HN 0.467 nan 8.230 nan 0.000 0.440 111 A N 0.574 123.362 122.820 -0.052 0.000 1.841 111 A HA -0.223 4.097 4.320 0.000 0.000 0.214 111 A C 2.476 180.117 177.584 0.096 0.000 1.195 111 A CA 2.303 54.353 52.037 0.022 0.000 0.611 111 A CB -1.003 18.012 19.000 0.025 0.000 0.835 111 A HN 0.465 nan 8.150 nan 0.000 0.443 112 T N -4.419 110.200 114.554 0.109 0.000 2.995 112 T HA -0.178 4.172 4.350 0.000 0.000 0.269 112 T C 1.586 176.439 174.700 0.255 0.000 1.091 112 T CA 1.544 63.699 62.100 0.092 0.000 1.128 112 T CB -0.394 68.409 68.868 -0.108 0.000 0.891 112 T HN 0.612 nan 8.240 nan 0.000 0.492 113 W N 0.915 122.348 121.300 0.221 0.000 2.436 113 W HA 0.261 4.921 4.660 0.000 0.000 0.284 113 W C 1.518 178.236 176.519 0.332 0.000 1.225 113 W CA -0.065 57.486 57.345 0.343 0.000 1.271 113 W CB -0.631 29.098 29.460 0.448 0.000 1.114 113 W HN 0.315 nan 8.180 nan 0.000 0.559 114 F N -0.792 119.122 119.950 -0.060 0.000 2.367 114 F HA -0.124 4.403 4.527 0.000 0.000 0.298 114 F C 1.975 177.696 175.800 -0.132 0.000 1.094 114 F CA 0.616 58.453 58.000 -0.272 0.000 1.409 114 F CB -0.118 38.773 39.000 -0.183 0.000 1.064 114 F HN -0.329 nan 8.300 nan 0.000 0.528 115 V N -0.602 119.406 119.914 0.157 0.000 3.052 115 V HA -0.073 4.047 4.120 0.000 0.000 0.254 115 V C 2.469 178.603 176.094 0.067 0.000 1.100 115 V CA 1.515 63.865 62.300 0.083 0.000 1.112 115 V CB -0.608 31.256 31.823 0.069 0.000 0.738 115 V HN 0.401 nan 8.190 nan 0.000 0.469 116 G N 0.289 109.155 108.800 0.109 0.000 2.422 116 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 116 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 116 G C 1.667 176.615 174.900 0.081 0.000 1.140 116 G CA 0.937 46.107 45.100 0.117 0.000 0.775 116 G HN 0.546 nan 8.290 nan 0.000 0.545 117 R N 0.487 121.012 120.500 0.042 0.000 2.317 117 R HA 0.304 4.644 4.340 0.000 0.000 0.208 117 R C 1.756 178.041 176.300 -0.025 0.000 0.914 117 R CA 0.996 57.096 56.100 -0.001 0.000 1.060 117 R CB -0.393 29.870 30.300 -0.063 0.000 1.015 117 R HN 0.331 nan 8.270 nan 0.000 0.498 118 E N -1.026 119.165 120.200 -0.015 0.000 2.447 118 E HA -0.005 4.345 4.350 0.000 0.000 0.204 118 E C 1.170 177.766 176.600 -0.006 0.000 0.977 118 E CA 0.330 56.716 56.400 -0.024 0.000 0.950 118 E CB 0.961 30.643 29.700 -0.029 0.000 0.975 118 E HN 0.505 nan 8.360 nan 0.000 0.496 119 Q N 0.996 120.801 119.800 0.009 0.000 2.432 119 Q HA -0.008 4.332 4.340 0.000 0.000 0.205 119 Q C 1.298 177.304 176.000 0.010 0.000 0.945 119 Q CA 0.866 56.676 55.803 0.012 0.000 0.924 119 Q CB 0.385 29.135 28.738 0.021 0.000 1.016 119 Q HN 0.266 nan 8.270 nan 0.000 0.503 120 E N -0.901 119.305 120.200 0.009 0.000 2.075 120 E HA 0.140 4.490 4.350 0.000 0.000 0.193 120 E C 1.087 177.686 176.600 -0.001 0.000 0.950 120 E CA 0.539 56.944 56.400 0.008 0.000 0.859 120 E CB -0.050 29.659 29.700 0.014 0.000 0.846 120 E HN 0.168 nan 8.360 nan 0.000 0.467 121 R N 0.000 120.495 120.500 -0.009 0.000 2.786 121 R HA 0.000 4.340 4.340 0.000 0.000 0.208 121 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 121 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535