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 2ehw_1_B DATA FIRST_RESID 3 DATA SEQUENCE CHELSALRIA IGELLEKEAH DLLHEREELA PVLGQRPELK RLAEAKTLPA DATA SEQUENCE LEEALREALL HLEERAAQEP EEPYWRGLLL AVEAXEGRLK ALRAEAEALY DATA SEQUENCE QDLDALHGRL HRLFP 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.943 174.990 -0.078 0.000 1.270 3 C CA 0.000 59.012 59.018 -0.011 0.000 1.963 3 C CB 0.000 27.764 27.740 0.039 0.000 2.134 4 H N 0.836 119.941 119.070 0.060 0.000 2.524 4 H HA -0.007 4.549 4.556 -0.000 0.000 0.282 4 H C 1.682 177.006 175.328 -0.006 0.000 1.016 4 H CA 1.934 57.987 56.048 0.009 0.000 1.270 4 H CB 0.334 30.096 29.762 0.001 0.000 1.394 4 H HN 0.701 nan 8.280 nan 0.000 0.568 5 E N 0.452 120.714 120.200 0.105 0.000 2.152 5 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 5 E C 2.272 178.891 176.600 0.033 0.000 0.983 5 E CA 0.302 56.733 56.400 0.052 0.000 0.818 5 E CB 0.007 29.730 29.700 0.040 0.000 0.758 5 E HN 0.347 nan 8.360 nan 0.000 0.467 6 L N -0.005 121.235 121.223 0.028 0.000 2.156 6 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 6 L C 2.207 179.084 176.870 0.011 0.000 1.095 6 L CA 0.720 55.568 54.840 0.014 0.000 0.770 6 L CB -0.212 41.852 42.059 0.008 0.000 0.914 6 L HN 0.069 nan 8.230 nan 0.000 0.439 7 S N 0.251 115.959 115.700 0.014 0.000 2.368 7 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 7 S C 2.210 176.816 174.600 0.009 0.000 1.029 7 S CA 1.201 59.403 58.200 0.003 0.000 0.988 7 S CB -0.204 63.002 63.200 0.009 0.000 0.838 7 S HN 0.480 nan 8.310 nan 0.000 0.462 8 A N 1.097 123.929 122.820 0.019 0.000 1.930 8 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 8 A C 2.073 179.660 177.584 0.004 0.000 1.175 8 A CA 1.045 53.087 52.037 0.008 0.000 0.627 8 A CB -0.564 18.439 19.000 0.005 0.000 0.815 8 A HN 0.410 nan 8.150 nan 0.000 0.443 9 L N -0.542 120.686 121.223 0.007 0.000 2.156 9 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 9 L C 2.331 179.204 176.870 0.005 0.000 1.095 9 L CA 1.603 56.446 54.840 0.005 0.000 0.770 9 L CB -0.472 41.591 42.059 0.006 0.000 0.914 9 L HN 0.336 nan 8.230 nan 0.000 0.439 10 R N -0.582 119.922 120.500 0.007 0.000 2.092 10 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 10 R C 2.236 178.541 176.300 0.009 0.000 1.119 10 R CA 1.576 57.681 56.100 0.009 0.000 0.970 10 R CB -0.243 30.062 30.300 0.009 0.000 0.864 10 R HN 0.422 nan 8.270 nan 0.000 0.440 11 I N 0.181 120.754 120.570 0.006 0.000 2.315 11 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 11 I C 2.478 178.598 176.117 0.004 0.000 1.117 11 I CA 1.003 62.306 61.300 0.006 0.000 1.404 11 I CB -0.281 37.720 38.000 0.002 0.000 1.071 11 I HN 0.178 nan 8.210 nan 0.000 0.419 12 A N 1.337 124.159 122.820 0.002 0.000 1.858 12 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 12 A C 2.191 179.777 177.584 0.003 0.000 1.190 12 A CA 1.350 53.388 52.037 0.001 0.000 0.617 12 A CB -0.571 18.428 19.000 -0.001 0.000 0.827 12 A HN 0.282 nan 8.150 nan 0.000 0.443 13 I N 0.209 120.781 120.570 0.005 0.000 2.361 13 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 13 I C 2.636 178.758 176.117 0.009 0.000 1.133 13 I CA 1.410 62.713 61.300 0.006 0.000 1.413 13 I CB -2.052 35.952 38.000 0.007 0.000 1.073 13 I HN 0.357 nan 8.210 nan 0.000 0.424 14 G N 0.684 109.490 108.800 0.010 0.000 2.422 14 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 14 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 14 G C 1.554 176.462 174.900 0.012 0.000 1.146 14 G CA 0.329 45.438 45.100 0.014 0.000 0.769 14 G HN 0.321 nan 8.290 nan 0.000 0.547 15 E N -0.073 120.132 120.200 0.009 0.000 2.150 15 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 15 E C 2.447 179.051 176.600 0.007 0.000 0.985 15 E CA 0.378 56.783 56.400 0.007 0.000 0.814 15 E CB -0.265 29.438 29.700 0.004 0.000 0.752 15 E HN 0.399 nan 8.360 nan 0.000 0.466 16 L N 0.340 121.567 121.223 0.006 0.000 2.201 16 L HA -0.074 4.265 4.340 -0.000 0.000 0.212 16 L C 1.833 178.708 176.870 0.008 0.000 1.105 16 L CA 1.308 56.152 54.840 0.006 0.000 0.775 16 L CB -0.121 41.941 42.059 0.005 0.000 0.913 16 L HN 0.021 nan 8.230 nan 0.000 0.440 17 L N -0.875 120.354 121.223 0.010 0.000 2.653 17 L HA 0.168 4.508 4.340 -0.000 0.000 0.231 17 L C 0.551 177.428 176.870 0.012 0.000 1.153 17 L CA -0.054 54.793 54.840 0.011 0.000 0.933 17 L CB -0.313 41.753 42.059 0.012 0.000 1.175 17 L HN 0.222 nan 8.230 nan 0.000 0.473 18 E N 1.235 121.442 120.200 0.012 0.000 2.269 18 E HA -0.182 4.168 4.350 -0.000 0.000 0.223 18 E C -0.238 176.371 176.600 0.017 0.000 1.244 18 E CA 0.274 56.682 56.400 0.013 0.000 0.713 18 E CB -0.394 29.313 29.700 0.012 0.000 1.178 18 E HN 0.259 nan 8.360 nan 0.000 0.370 19 K N 0.976 121.387 120.400 0.019 0.000 2.258 19 K HA 0.184 4.504 4.320 -0.000 0.000 0.264 19 K C 0.602 177.220 176.600 0.030 0.000 1.007 19 K CA 0.083 56.385 56.287 0.025 0.000 0.941 19 K CB 0.517 33.034 32.500 0.028 0.000 0.966 19 K HN 0.216 nan 8.250 nan 0.000 0.480 20 E N 0.253 120.477 120.200 0.040 0.000 2.371 20 E HA 0.119 4.469 4.350 -0.000 0.000 0.257 20 E C 1.101 177.733 176.600 0.053 0.000 1.134 20 E CA -0.256 56.173 56.400 0.048 0.000 0.919 20 E CB 0.636 30.376 29.700 0.066 0.000 1.025 20 E HN 0.609 nan 8.360 nan 0.000 0.438 21 A N 1.597 124.440 122.820 0.037 0.000 1.917 21 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 21 A C 1.870 179.465 177.584 0.018 0.000 1.182 21 A CA 1.622 53.663 52.037 0.006 0.000 0.633 21 A CB -0.701 18.277 19.000 -0.036 0.000 0.819 21 A HN 0.668 nan 8.150 nan 0.000 0.448 22 H N 0.198 119.278 119.070 0.017 0.000 2.422 22 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 22 H C 1.458 176.801 175.328 0.026 0.000 1.098 22 H CA 1.702 57.762 56.048 0.020 0.000 1.315 22 H CB -0.113 29.657 29.762 0.014 0.000 1.382 22 H HN 0.517 nan 8.280 nan 0.000 0.523 23 D N 0.285 120.778 120.400 0.155 0.000 2.178 23 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 23 D C 1.796 178.150 176.300 0.089 0.000 0.980 23 D CA 0.667 54.728 54.000 0.101 0.000 0.842 23 D CB 0.118 40.958 40.800 0.067 0.000 0.948 23 D HN 0.377 nan 8.370 nan 0.000 0.472 24 L N 0.520 121.787 121.223 0.074 0.000 2.667 24 L HA 0.082 4.422 4.340 -0.000 0.000 0.232 24 L C 1.848 178.756 176.870 0.064 0.000 1.138 24 L CA -0.336 54.538 54.840 0.058 0.000 0.921 24 L CB 0.200 42.279 42.059 0.033 0.000 1.180 24 L HN -0.059 nan 8.230 nan 0.000 0.487 25 L N 0.539 121.809 121.223 0.078 0.000 1.965 25 L HA -0.362 3.978 4.340 -0.000 0.000 0.226 25 L C 2.503 179.447 176.870 0.123 0.000 1.083 25 L CA 2.321 57.201 54.840 0.067 0.000 0.790 25 L CB -0.824 41.286 42.059 0.085 0.000 0.898 25 L HN 0.354 nan 8.230 nan 0.000 0.439 26 H N -1.347 117.745 119.070 0.036 0.000 2.265 26 H HA -0.244 4.312 4.556 -0.000 0.000 0.295 26 H C 2.078 177.428 175.328 0.036 0.000 1.084 26 H CA 1.751 57.820 56.048 0.035 0.000 1.261 26 H CB 0.220 30.004 29.762 0.037 0.000 1.360 26 H HN 0.456 nan 8.280 nan 0.000 0.487 27 E N 0.274 120.458 120.200 -0.025 0.000 2.086 27 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 27 E C 2.502 179.078 176.600 -0.040 0.000 1.012 27 E CA 1.544 57.886 56.400 -0.098 0.000 0.812 27 E CB -0.131 29.549 29.700 -0.034 0.000 0.743 27 E HN 0.438 nan 8.360 nan 0.000 0.453 28 R N 0.251 120.751 120.500 -0.000 0.000 2.092 28 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 28 R C 2.266 178.570 176.300 0.006 0.000 1.119 28 R CA 1.383 57.483 56.100 0.000 0.000 0.970 28 R CB -0.135 30.166 30.300 0.002 0.000 0.864 28 R HN 0.288 nan 8.270 nan 0.000 0.440 29 E N 0.057 120.278 120.200 0.034 0.000 2.072 29 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 29 E C 2.041 178.670 176.600 0.048 0.000 0.985 29 E CA 1.396 57.826 56.400 0.050 0.000 0.801 29 E CB 0.026 29.784 29.700 0.097 0.000 0.750 29 E HN 0.522 nan 8.360 nan 0.000 0.452 30 E N 0.795 121.018 120.200 0.038 0.000 2.511 30 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 30 E C 1.522 178.172 176.600 0.084 0.000 1.066 30 E CA 0.476 56.907 56.400 0.052 0.000 0.871 30 E CB -0.283 29.375 29.700 -0.070 0.000 0.863 30 E HN 0.089 nan 8.360 nan 0.000 0.520 31 L N -2.041 119.185 121.223 0.004 0.000 2.840 31 L HA 0.610 4.950 4.340 -0.000 0.000 0.249 31 L C 2.478 179.283 176.870 -0.107 0.000 1.119 31 L CA 1.194 55.989 54.840 -0.075 0.000 0.930 31 L CB 0.220 42.259 42.059 -0.032 0.000 1.295 31 L HN 0.208 nan 8.230 nan 0.000 0.534 32 A N 1.165 123.953 122.820 -0.054 0.000 1.870 32 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 32 A C -0.093 177.453 177.584 -0.064 0.000 1.224 32 A CA 2.504 54.513 52.037 -0.046 0.000 0.650 32 A CB -2.130 16.858 19.000 -0.021 0.000 0.836 32 A HN 0.423 nan 8.150 nan 0.000 0.454 33 P HA -0.129 nan 4.420 nan 0.000 0.205 33 P C 1.355 178.599 177.300 -0.093 0.000 1.181 33 P CA 1.738 64.801 63.100 -0.062 0.000 0.933 33 P CB -0.358 31.317 31.700 -0.041 0.000 0.775 34 V N -0.379 119.440 119.914 -0.158 0.000 3.207 34 V HA -0.201 3.919 4.120 -0.000 0.000 0.273 34 V C 2.224 178.231 176.094 -0.145 0.000 1.182 34 V CA 1.109 63.304 62.300 -0.175 0.000 1.186 34 V CB -1.622 30.005 31.823 -0.327 0.000 0.801 34 V HN 0.165 nan 8.190 nan 0.000 0.548 35 L N 0.467 121.618 121.223 -0.120 0.000 2.141 35 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 35 L C 2.576 179.411 176.870 -0.058 0.000 1.094 35 L CA 1.659 56.447 54.840 -0.087 0.000 0.763 35 L CB -0.970 41.048 42.059 -0.068 0.000 0.908 35 L HN 0.511 nan 8.230 nan 0.000 0.437 36 G N -0.701 108.071 108.800 -0.048 0.000 2.484 36 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 36 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 36 G C 1.403 176.289 174.900 -0.023 0.000 1.219 36 G CA 0.618 45.700 45.100 -0.030 0.000 0.791 36 G HN 0.380 nan 8.290 nan 0.000 0.550 37 Q N 0.008 119.796 119.800 -0.022 0.000 2.364 37 Q HA 0.003 4.343 4.340 -0.000 0.000 0.207 37 Q C 0.538 176.536 176.000 -0.004 0.000 0.970 37 Q CA 0.417 56.218 55.803 -0.004 0.000 0.888 37 Q CB 0.071 28.814 28.738 0.009 0.000 0.951 37 Q HN 0.315 nan 8.270 nan 0.000 0.469 38 R N 0.762 121.241 120.500 -0.036 0.000 2.415 38 R HA 0.221 4.561 4.340 -0.000 0.000 0.292 38 R C -2.174 174.096 176.300 -0.051 0.000 1.295 38 R CA -1.514 54.554 56.100 -0.053 0.000 1.137 38 R CB 1.369 31.598 30.300 -0.119 0.000 1.135 38 R HN 0.130 nan 8.270 nan 0.000 0.560 39 P HA -0.102 nan 4.420 nan 0.000 0.229 39 P C 0.077 177.361 177.300 -0.027 0.000 1.160 39 P CA 0.905 63.990 63.100 -0.025 0.000 0.777 39 P CB 0.563 32.256 31.700 -0.012 0.000 0.814 40 E N 0.851 121.032 120.200 -0.032 0.000 2.051 40 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 40 E C 2.196 178.773 176.600 -0.039 0.000 0.991 40 E CA 1.075 57.456 56.400 -0.032 0.000 0.799 40 E CB -1.066 28.609 29.700 -0.041 0.000 0.748 40 E HN 0.237 nan 8.360 nan 0.000 0.449 41 L N 0.823 122.011 121.223 -0.059 0.000 2.201 41 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 41 L C 2.578 179.425 176.870 -0.039 0.000 1.105 41 L CA 0.976 55.786 54.840 -0.050 0.000 0.775 41 L CB -0.330 41.688 42.059 -0.068 0.000 0.913 41 L HN 0.080 nan 8.230 nan 0.000 0.440 42 K N 0.584 120.960 120.400 -0.040 0.000 2.025 42 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 42 K C 2.328 178.914 176.600 -0.023 0.000 1.049 42 K CA 1.145 57.413 56.287 -0.032 0.000 0.933 42 K CB 0.065 32.546 32.500 -0.031 0.000 0.714 42 K HN 0.141 nan 8.250 nan 0.000 0.438 43 R N 0.476 120.964 120.500 -0.020 0.000 2.081 43 R HA -0.151 4.188 4.340 -0.000 0.000 0.235 43 R C 2.410 178.701 176.300 -0.014 0.000 1.131 43 R CA 1.376 57.467 56.100 -0.015 0.000 0.960 43 R CB -0.457 29.835 30.300 -0.013 0.000 0.856 43 R HN 0.195 nan 8.270 nan 0.000 0.436 44 L N 0.766 121.980 121.223 -0.015 0.000 1.989 44 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 44 L C 2.207 179.071 176.870 -0.010 0.000 1.071 44 L CA 2.218 57.051 54.840 -0.011 0.000 0.749 44 L CB -0.766 41.286 42.059 -0.011 0.000 0.890 44 L HN 0.143 nan 8.230 nan 0.000 0.431 45 A N -1.081 121.732 122.820 -0.012 0.000 2.019 45 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 45 A C 1.999 179.578 177.584 -0.009 0.000 1.164 45 A CA 1.836 53.867 52.037 -0.010 0.000 0.644 45 A CB -0.558 18.434 19.000 -0.014 0.000 0.805 45 A HN 0.715 nan 8.150 nan 0.000 0.449 46 E N -0.273 119.921 120.200 -0.010 0.000 2.481 46 E HA 0.330 4.680 4.350 -0.000 0.000 0.198 46 E C 0.522 177.117 176.600 -0.008 0.000 1.027 46 E CA 0.073 56.468 56.400 -0.009 0.000 0.900 46 E CB 0.122 29.816 29.700 -0.010 0.000 0.993 46 E HN 0.536 nan 8.360 nan 0.000 0.482 47 A N 2.029 124.844 122.820 -0.008 0.000 2.548 47 A HA -0.014 4.306 4.320 -0.000 0.000 0.247 47 A C 0.975 178.555 177.584 -0.007 0.000 1.067 47 A CA 0.158 52.190 52.037 -0.008 0.000 0.757 47 A CB 0.296 19.291 19.000 -0.008 0.000 0.996 47 A HN -0.042 nan 8.150 nan 0.000 0.504 48 K N 1.144 121.540 120.400 -0.007 0.000 2.354 48 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 48 K C 0.754 177.350 176.600 -0.008 0.000 1.045 48 K CA 1.121 57.404 56.287 -0.006 0.000 1.026 48 K CB 0.074 32.571 32.500 -0.005 0.000 0.866 48 K HN 0.874 nan 8.250 nan 0.000 0.530 49 T N -2.552 111.995 114.554 -0.011 0.000 2.932 49 T HA 0.440 4.790 4.350 -0.000 0.000 0.289 49 T C 1.446 176.135 174.700 -0.017 0.000 1.039 49 T CA -0.833 61.257 62.100 -0.016 0.000 1.024 49 T CB 1.513 70.368 68.868 -0.021 0.000 1.090 49 T HN -0.165 nan 8.240 nan 0.000 0.496 50 L N 0.654 121.864 121.223 -0.021 0.000 2.012 50 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 50 L C -0.593 176.264 176.870 -0.022 0.000 1.073 50 L CA 1.431 56.259 54.840 -0.021 0.000 0.748 50 L CB -1.694 40.350 42.059 -0.024 0.000 0.891 50 L HN 0.524 nan 8.230 nan 0.000 0.431 51 P HA -0.118 nan 4.420 nan 0.000 0.217 51 P C 1.460 178.748 177.300 -0.020 0.000 1.150 51 P CA 1.578 64.662 63.100 -0.027 0.000 0.832 51 P CB 0.030 31.709 31.700 -0.035 0.000 0.787 52 A N -0.784 122.025 122.820 -0.019 0.000 1.969 52 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 52 A C 2.074 179.651 177.584 -0.012 0.000 1.169 52 A CA 1.154 53.182 52.037 -0.014 0.000 0.635 52 A CB -1.570 17.422 19.000 -0.014 0.000 0.810 52 A HN 0.124 nan 8.150 nan 0.000 0.445 53 L N 0.039 121.255 121.223 -0.012 0.000 2.093 53 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 53 L C 2.124 178.989 176.870 -0.008 0.000 1.085 53 L CA 2.074 56.909 54.840 -0.009 0.000 0.755 53 L CB -0.553 41.502 42.059 -0.008 0.000 0.904 53 L HN 0.499 nan 8.230 nan 0.000 0.435 54 E N -0.970 119.224 120.200 -0.009 0.000 2.072 54 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 54 E C 1.984 178.580 176.600 -0.007 0.000 0.982 54 E CA 0.990 57.385 56.400 -0.008 0.000 0.803 54 E CB -0.058 29.636 29.700 -0.010 0.000 0.755 54 E HN 0.512 nan 8.360 nan 0.000 0.453 55 E N 0.661 120.856 120.200 -0.008 0.000 2.106 55 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 55 E C 1.968 178.565 176.600 -0.004 0.000 0.984 55 E CA 0.932 57.329 56.400 -0.007 0.000 0.806 55 E CB 0.040 29.735 29.700 -0.008 0.000 0.750 55 E HN 0.176 nan 8.360 nan 0.000 0.458 56 A N 1.349 124.166 122.820 -0.006 0.000 1.873 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 56 A C 2.168 179.750 177.584 -0.003 0.000 1.186 56 A CA 1.207 53.240 52.037 -0.006 0.000 0.616 56 A CB -0.649 18.346 19.000 -0.008 0.000 0.823 56 A HN 0.348 nan 8.150 nan 0.000 0.442 57 L N -0.324 120.897 121.223 -0.003 0.000 2.046 57 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 57 L C 2.337 179.209 176.870 0.004 0.000 1.077 57 L CA 2.406 57.246 54.840 0.000 0.000 0.747 57 L CB -0.643 41.416 42.059 0.000 0.000 0.896 57 L HN 0.356 nan 8.230 nan 0.000 0.432 58 R N -0.001 120.500 120.500 0.003 0.000 2.081 58 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 58 R C 2.155 178.461 176.300 0.010 0.000 1.131 58 R CA 1.500 57.603 56.100 0.005 0.000 0.960 58 R CB -0.501 29.800 30.300 0.002 0.000 0.856 58 R HN 0.413 nan 8.270 nan 0.000 0.436 59 E N -0.060 120.145 120.200 0.009 0.000 2.150 59 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 59 E C 1.799 178.417 176.600 0.030 0.000 0.985 59 E CA 1.303 57.714 56.400 0.017 0.000 0.814 59 E CB -0.271 29.435 29.700 0.011 0.000 0.752 59 E HN 0.442 nan 8.360 nan 0.000 0.466 60 A N 0.968 123.798 122.820 0.017 0.000 1.930 60 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 60 A C 2.357 179.968 177.584 0.046 0.000 1.175 60 A CA 0.806 52.851 52.037 0.013 0.000 0.627 60 A CB -0.629 18.366 19.000 -0.009 0.000 0.815 60 A HN 0.183 nan 8.150 nan 0.000 0.443 61 L N -0.505 120.739 121.223 0.035 0.000 2.083 61 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 61 L C 2.426 179.322 176.870 0.044 0.000 1.083 61 L CA 0.950 55.813 54.840 0.037 0.000 0.752 61 L CB -0.406 41.665 42.059 0.021 0.000 0.899 61 L HN 0.394 nan 8.230 nan 0.000 0.433 62 L N -1.235 120.013 121.223 0.043 0.000 2.201 62 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 62 L C 2.687 179.581 176.870 0.040 0.000 1.105 62 L CA 0.777 55.634 54.840 0.029 0.000 0.775 62 L CB -0.767 41.303 42.059 0.019 0.000 0.913 62 L HN 0.411 nan 8.230 nan 0.000 0.440 63 H N 0.433 119.482 119.070 -0.034 0.000 2.363 63 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 63 H C 2.107 177.388 175.328 -0.078 0.000 1.074 63 H CA 1.474 57.491 56.048 -0.051 0.000 1.354 63 H CB 0.123 29.864 29.762 -0.035 0.000 1.397 63 H HN 0.214 nan 8.280 nan 0.000 0.516 64 L N 1.473 122.821 121.223 0.209 0.000 2.093 64 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 64 L C 2.528 179.399 176.870 0.002 0.000 1.085 64 L CA 1.855 56.768 54.840 0.121 0.000 0.755 64 L CB -0.652 41.477 42.059 0.115 0.000 0.904 64 L HN 0.298 nan 8.230 nan 0.000 0.435 65 E N -0.704 119.494 120.200 -0.003 0.000 2.106 65 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 65 E C 1.944 178.498 176.600 -0.077 0.000 0.984 65 E CA 1.156 57.542 56.400 -0.025 0.000 0.806 65 E CB 0.021 29.714 29.700 -0.012 0.000 0.750 65 E HN 0.618 nan 8.360 nan 0.000 0.458 66 E N 0.094 120.224 120.200 -0.116 0.000 2.051 66 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 66 E C 2.183 178.643 176.600 -0.232 0.000 0.991 66 E CA 0.964 57.266 56.400 -0.163 0.000 0.799 66 E CB -0.099 29.479 29.700 -0.203 0.000 0.748 66 E HN -0.010 nan 8.360 nan 0.000 0.449 67 R N 1.324 121.625 120.500 -0.331 0.000 2.127 67 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 67 R C 1.862 177.833 176.300 -0.549 0.000 1.134 67 R CA 1.615 57.400 56.100 -0.525 0.000 0.975 67 R CB -0.552 29.315 30.300 -0.722 0.000 0.865 67 R HN 0.155 nan 8.270 nan 0.000 0.447 68 A N -0.326 122.319 122.820 -0.292 0.000 2.016 68 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 68 A C 2.202 179.763 177.584 -0.037 0.000 1.162 68 A CA 1.150 53.142 52.037 -0.075 0.000 0.662 68 A CB -0.570 18.473 19.000 0.071 0.000 0.812 68 A HN 0.434 nan 8.150 nan 0.000 0.450 69 A N -0.637 122.137 122.820 -0.076 0.000 2.067 69 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 69 A C 2.025 179.577 177.584 -0.054 0.000 1.156 69 A CA 1.242 53.251 52.037 -0.047 0.000 0.683 69 A CB -0.291 18.677 19.000 -0.053 0.000 0.808 69 A HN 0.628 nan 8.150 nan 0.000 0.455 70 Q N -0.278 119.461 119.800 -0.102 0.000 2.096 70 Q HA -0.010 4.330 4.340 -0.000 0.000 0.197 70 Q C 0.061 176.038 176.000 -0.040 0.000 0.964 70 Q CA 0.962 56.711 55.803 -0.090 0.000 0.838 70 Q CB 0.101 28.749 28.738 -0.151 0.000 0.906 70 Q HN 0.654 nan 8.270 nan 0.000 0.444 71 E N 0.519 120.702 120.200 -0.027 0.000 2.751 71 E HA 0.116 4.466 4.350 -0.000 0.000 0.219 71 E C -2.146 174.569 176.600 0.191 0.000 1.060 71 E CA -1.575 54.889 56.400 0.107 0.000 0.893 71 E CB 1.173 31.008 29.700 0.225 0.000 1.300 71 E HN 0.097 nan 8.360 nan 0.000 0.433 72 P HA -0.221 nan 4.420 nan 0.000 0.220 72 P C 1.298 178.669 177.300 0.118 0.000 1.148 72 P CA 0.889 64.056 63.100 0.111 0.000 0.803 72 P CB 0.257 31.995 31.700 0.063 0.000 0.782 73 E N 0.545 120.813 120.200 0.113 0.000 2.338 73 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 73 E C 0.368 177.026 176.600 0.097 0.000 1.007 73 E CA 1.055 57.509 56.400 0.090 0.000 0.849 73 E CB -0.467 29.279 29.700 0.076 0.000 0.774 73 E HN 0.181 nan 8.360 nan 0.000 0.506 74 E N 2.337 122.632 120.200 0.158 0.000 2.070 74 E HA 0.161 4.511 4.350 -0.000 0.000 0.261 74 E C -1.873 174.775 176.600 0.080 0.000 0.926 74 E CA -2.974 53.486 56.400 0.099 0.000 0.760 74 E CB 1.389 31.149 29.700 0.099 0.000 1.133 74 E HN -0.125 nan 8.360 nan 0.000 0.420 75 P HA -0.181 nan 4.420 nan 0.000 0.228 75 P C 0.849 178.146 177.300 -0.005 0.000 1.151 75 P CA 0.648 63.770 63.100 0.036 0.000 0.770 75 P CB 0.042 31.756 31.700 0.023 0.000 0.786 76 Y N -0.108 120.058 120.300 -0.223 0.000 2.224 76 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 76 Y C 2.204 177.960 175.900 -0.240 0.000 1.146 76 Y CA 1.284 59.194 58.100 -0.317 0.000 1.182 76 Y CB -1.084 37.044 38.460 -0.553 0.000 0.983 76 Y HN -0.155 nan 8.280 nan 0.000 0.524 77 W N 0.518 121.775 121.300 -0.071 0.000 2.338 77 W HA -0.170 4.490 4.660 -0.000 0.000 0.304 77 W C 2.476 178.892 176.519 -0.171 0.000 1.212 77 W CA 1.281 58.543 57.345 -0.138 0.000 1.264 77 W CB -0.325 29.138 29.460 0.005 0.000 1.142 77 W HN -0.130 nan 8.180 nan 0.000 0.512 78 R N -0.004 120.559 120.500 0.106 0.000 2.115 78 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 78 R C 2.533 178.808 176.300 -0.043 0.000 1.100 78 R CA 1.159 57.282 56.100 0.039 0.000 0.980 78 R CB -0.997 29.332 30.300 0.049 0.000 0.875 78 R HN 0.277 nan 8.270 nan 0.000 0.445 79 G N 1.625 110.353 108.800 -0.120 0.000 2.414 79 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 79 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 79 G C 1.331 176.121 174.900 -0.184 0.000 1.188 79 G CA 0.366 45.381 45.100 -0.142 0.000 0.783 79 G HN 0.170 nan 8.290 nan 0.000 0.537 80 L N 0.278 121.291 121.223 -0.350 0.000 2.012 80 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 80 L C 2.541 179.348 176.870 -0.105 0.000 1.073 80 L CA 1.688 56.360 54.840 -0.281 0.000 0.748 80 L CB -0.746 41.048 42.059 -0.442 0.000 0.891 80 L HN 0.180 nan 8.230 nan 0.000 0.431 81 L N -0.861 120.329 121.223 -0.055 0.000 2.013 81 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 81 L C 2.384 179.246 176.870 -0.014 0.000 1.073 81 L CA 1.933 56.772 54.840 -0.002 0.000 0.753 81 L CB -1.008 41.067 42.059 0.027 0.000 0.890 81 L HN 0.383 nan 8.230 nan 0.000 0.432 82 L N -0.414 120.794 121.223 -0.026 0.000 2.017 82 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 82 L C 2.546 179.403 176.870 -0.021 0.000 1.073 82 L CA 2.109 56.937 54.840 -0.020 0.000 0.745 82 L CB -1.073 40.972 42.059 -0.023 0.000 0.894 82 L HN 0.336 nan 8.230 nan 0.000 0.432 83 A N -1.585 121.215 122.820 -0.033 0.000 1.902 83 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 83 A C 2.272 179.847 177.584 -0.015 0.000 1.181 83 A CA 1.905 53.927 52.037 -0.026 0.000 0.623 83 A CB -0.967 18.011 19.000 -0.036 0.000 0.818 83 A HN 0.272 nan 8.150 nan 0.000 0.443 84 V N -0.054 119.852 119.914 -0.014 0.000 2.427 84 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 84 V C 2.366 178.459 176.094 -0.001 0.000 1.051 84 V CA 2.136 64.434 62.300 -0.003 0.000 1.048 84 V CB -0.742 31.083 31.823 0.004 0.000 0.666 84 V HN 0.629 nan 8.190 nan 0.000 0.456 85 E N 0.351 120.550 120.200 -0.002 0.000 2.077 85 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 85 E C 1.411 178.011 176.600 -0.001 0.000 0.989 85 E CA 0.870 57.270 56.400 -0.000 0.000 0.800 85 E CB -0.202 29.497 29.700 -0.000 0.000 0.746 85 E HN 0.650 nan 8.360 nan 0.000 0.452 89 G N 1.480 110.280 108.800 0.000 0.000 2.422 89 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 89 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 89 G C 1.556 176.457 174.900 0.001 0.000 1.146 89 G CA 0.856 45.956 45.100 0.000 0.000 0.769 89 G HN 0.089 nan 8.290 nan 0.000 0.547 90 R N -0.734 119.767 120.500 0.001 0.000 2.115 90 R HA 0.082 4.422 4.340 -0.000 0.000 0.226 90 R C 2.382 178.683 176.300 0.002 0.000 1.100 90 R CA 0.655 56.756 56.100 0.002 0.000 0.980 90 R CB -0.378 29.923 30.300 0.003 0.000 0.875 90 R HN 0.356 nan 8.270 nan 0.000 0.445 91 L N 1.699 122.922 121.223 0.001 0.000 2.027 91 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 91 L C 1.783 178.652 176.870 -0.002 0.000 1.074 91 L CA 1.842 56.682 54.840 -0.000 0.000 0.745 91 L CB -0.290 41.768 42.059 -0.001 0.000 0.898 91 L HN -0.076 nan 8.230 nan 0.000 0.433 92 K N -0.544 119.855 120.400 -0.002 0.000 2.032 92 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 92 K C 2.103 178.702 176.600 -0.001 0.000 1.048 92 K CA 1.546 57.832 56.287 -0.003 0.000 0.927 92 K CB -0.468 32.031 32.500 -0.002 0.000 0.712 92 K HN 0.496 nan 8.250 nan 0.000 0.441 93 A N 1.289 124.110 122.820 0.001 0.000 1.883 93 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 93 A C 2.109 179.695 177.584 0.004 0.000 1.186 93 A CA 1.442 53.480 52.037 0.003 0.000 0.624 93 A CB -0.612 18.390 19.000 0.004 0.000 0.822 93 A HN 0.274 nan 8.150 nan 0.000 0.444 94 L N -0.107 121.118 121.223 0.003 0.000 2.046 94 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 94 L C 2.498 179.369 176.870 0.003 0.000 1.077 94 L CA 2.491 57.333 54.840 0.004 0.000 0.747 94 L CB -0.539 41.522 42.059 0.003 0.000 0.896 94 L HN 0.506 nan 8.230 nan 0.000 0.432 95 R N -0.545 119.953 120.500 -0.002 0.000 2.092 95 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 95 R C 2.134 178.431 176.300 -0.005 0.000 1.119 95 R CA 1.261 57.356 56.100 -0.009 0.000 0.970 95 R CB -0.400 29.890 30.300 -0.016 0.000 0.864 95 R HN 0.455 nan 8.270 nan 0.000 0.440 96 A N 1.030 123.850 122.820 -0.000 0.000 1.933 96 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 96 A C 1.904 179.497 177.584 0.015 0.000 1.175 96 A CA 1.657 53.698 52.037 0.006 0.000 0.628 96 A CB -0.407 18.597 19.000 0.006 0.000 0.814 96 A HN 0.541 nan 8.150 nan 0.000 0.444 97 E N -0.412 119.797 120.200 0.015 0.000 2.077 97 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 97 E C 2.313 178.931 176.600 0.030 0.000 0.989 97 E CA 0.976 57.389 56.400 0.021 0.000 0.800 97 E CB -0.261 29.449 29.700 0.016 0.000 0.746 97 E HN 0.621 nan 8.360 nan 0.000 0.452 98 A N 1.026 123.861 122.820 0.025 0.000 1.930 98 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 98 A C 2.034 179.652 177.584 0.057 0.000 1.175 98 A CA 1.585 53.643 52.037 0.035 0.000 0.627 98 A CB -0.339 18.669 19.000 0.014 0.000 0.815 98 A HN 0.117 nan 8.150 nan 0.000 0.443 99 E N 0.347 120.567 120.200 0.032 0.000 2.051 99 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 99 E C 2.070 178.735 176.600 0.109 0.000 0.991 99 E CA 1.603 58.028 56.400 0.042 0.000 0.799 99 E CB -0.486 29.218 29.700 0.008 0.000 0.748 99 E HN 0.463 nan 8.360 nan 0.000 0.449 100 A N 0.423 123.288 122.820 0.075 0.000 1.902 100 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 100 A C 2.195 179.828 177.584 0.082 0.000 1.181 100 A CA 1.554 53.634 52.037 0.071 0.000 0.623 100 A CB -0.842 18.184 19.000 0.044 0.000 0.818 100 A HN 0.381 nan 8.150 nan 0.000 0.443 101 L N -1.419 119.853 121.223 0.083 0.000 2.046 101 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 101 L C 2.293 179.221 176.870 0.098 0.000 1.077 101 L CA 2.457 57.342 54.840 0.074 0.000 0.747 101 L CB -1.028 41.071 42.059 0.066 0.000 0.896 101 L HN 0.547 nan 8.230 nan 0.000 0.432 102 Y N -0.404 119.900 120.300 0.006 0.000 2.181 102 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 102 Y C 2.454 178.358 175.900 0.006 0.000 1.146 102 Y CA 1.981 60.084 58.100 0.005 0.000 1.164 102 Y CB -0.056 38.405 38.460 0.002 0.000 0.982 102 Y HN 0.306 nan 8.280 nan 0.000 0.515 103 Q N 0.240 120.106 119.800 0.111 0.000 2.083 103 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 103 Q C 1.783 177.761 176.000 -0.037 0.000 0.969 103 Q CA 1.668 57.479 55.803 0.013 0.000 0.838 103 Q CB -0.496 28.295 28.738 0.090 0.000 0.900 103 Q HN 0.559 nan 8.270 nan 0.000 0.436 104 D N 0.645 121.044 120.400 -0.003 0.000 2.178 104 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 104 D C 2.089 178.374 176.300 -0.025 0.000 0.980 104 D CA 0.458 54.455 54.000 -0.006 0.000 0.842 104 D CB -0.208 40.598 40.800 0.010 0.000 0.948 104 D HN 0.145 nan 8.370 nan 0.000 0.472 105 L N 0.464 121.655 121.223 -0.052 0.000 2.013 105 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 105 L C 2.140 178.975 176.870 -0.058 0.000 1.073 105 L CA 1.564 56.367 54.840 -0.061 0.000 0.753 105 L CB -0.303 41.695 42.059 -0.102 0.000 0.890 105 L HN 0.005 nan 8.230 nan 0.000 0.432 106 D N -0.560 119.767 120.400 -0.122 0.000 2.097 106 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 106 D C 2.152 178.459 176.300 0.012 0.000 0.984 106 D CA 1.277 55.220 54.000 -0.095 0.000 0.826 106 D CB 0.080 40.776 40.800 -0.174 0.000 0.973 106 D HN 0.257 nan 8.370 nan 0.000 0.460 107 A N 0.174 122.994 122.820 -0.000 0.000 1.883 107 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 107 A C 2.179 179.791 177.584 0.047 0.000 1.186 107 A CA 1.458 53.512 52.037 0.029 0.000 0.624 107 A CB -1.069 17.940 19.000 0.016 0.000 0.822 107 A HN 0.403 nan 8.150 nan 0.000 0.444 108 L N -0.598 120.644 121.223 0.031 0.000 2.127 108 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 108 L C 2.301 179.185 176.870 0.024 0.000 1.089 108 L CA 2.775 57.625 54.840 0.017 0.000 0.757 108 L CB -0.868 41.190 42.059 -0.001 0.000 0.899 108 L HN 0.682 nan 8.230 nan 0.000 0.434 109 H N -1.361 117.690 119.070 -0.031 0.000 2.387 109 H HA -0.077 4.479 4.556 0.000 0.000 0.299 109 H C 2.052 177.409 175.328 0.048 0.000 1.090 109 H CA 1.776 57.819 56.048 -0.007 0.000 1.332 109 H CB -0.303 29.474 29.762 0.024 0.000 1.386 109 H HN 0.379 nan 8.280 nan 0.000 0.516 110 G N 0.659 109.568 108.800 0.183 0.000 2.414 110 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 110 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 110 G C 1.631 176.567 174.900 0.060 0.000 1.188 110 G CA 0.495 45.681 45.100 0.143 0.000 0.783 110 G HN 0.249 nan 8.290 nan 0.000 0.537 111 R N -0.055 120.465 120.500 0.032 0.000 2.097 111 R HA -0.071 4.269 4.340 -0.000 0.000 0.236 111 R C 2.495 178.801 176.300 0.011 0.000 1.135 111 R CA 1.106 57.220 56.100 0.023 0.000 0.934 111 R CB -1.491 28.820 30.300 0.020 0.000 0.846 111 R HN 0.385 nan 8.270 nan 0.000 0.431 112 L N 1.142 122.326 121.223 -0.066 0.000 2.021 112 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 112 L C 2.238 179.028 176.870 -0.133 0.000 1.074 112 L CA 1.944 56.703 54.840 -0.136 0.000 0.760 112 L CB -0.730 41.125 42.059 -0.340 0.000 0.889 112 L HN 0.268 nan 8.230 nan 0.000 0.433 113 H N -1.119 117.917 119.070 -0.056 0.000 2.547 113 H HA 0.101 4.657 4.556 -0.000 0.000 0.272 113 H C 2.054 177.383 175.328 0.001 0.000 0.989 113 H CA 0.475 56.496 56.048 -0.046 0.000 1.214 113 H CB 0.259 29.944 29.762 -0.127 0.000 1.389 113 H HN 0.293 nan 8.280 nan 0.000 0.577 114 R N 0.124 120.684 120.500 0.100 0.000 2.128 114 R HA 0.108 4.448 4.340 -0.000 0.000 0.211 114 R C 2.382 178.695 176.300 0.021 0.000 1.067 114 R CA 0.158 56.292 56.100 0.057 0.000 1.010 114 R CB -0.186 30.138 30.300 0.041 0.000 0.922 114 R HN 0.296 nan 8.270 nan 0.000 0.457 115 L N -0.885 120.361 121.223 0.039 0.000 2.127 115 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 115 L C 0.371 177.092 176.870 -0.248 0.000 1.080 115 L CA 0.959 55.757 54.840 -0.070 0.000 0.768 115 L CB -0.052 42.048 42.059 0.069 0.000 0.924 115 L HN -0.043 nan 8.230 nan 0.000 0.444 116 F N -0.020 119.913 119.950 -0.029 0.000 2.530 116 F HA 0.376 4.903 4.527 -0.000 0.000 0.318 116 F C -1.756 174.051 175.800 0.012 0.000 1.356 116 F CA -2.213 55.775 58.000 -0.020 0.000 1.135 116 F CB -0.715 38.260 39.000 -0.042 0.000 1.315 116 F HN -0.127 nan 8.300 nan 0.000 0.549 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.171 63.100 0.118 0.000 0.800 117 P CB 0.000 31.732 31.700 0.053 0.000 0.726