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 2dvs_1_B DATA FIRST_RESID 7 DATA SEQUENCE GRVTNQLQYL HKVVXKALWK HQFAWPFRQP VDAVKLGLPD YHKIIKQPXD DATA SEQUENCE XGTIKRRLEN NYYWAASECX QDFNTXFTNC YIYNKPTDDI VLXAQTLEKI DATA SEQUENCE FLQKVASXPQ EE 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 7 G C 0.000 174.919 174.900 0.032 0.000 0.946 7 G CA 0.000 45.116 45.100 0.027 0.000 0.502 8 R N -0.819 119.703 120.500 0.036 0.000 2.316 8 R HA 0.363 4.703 4.340 0.001 0.000 0.201 8 R C 0.373 176.707 176.300 0.057 0.000 0.888 8 R CA 0.729 56.853 56.100 0.039 0.000 1.041 8 R CB 0.373 30.690 30.300 0.029 0.000 1.115 8 R HN 1.201 nan 8.270 nan 0.000 0.559 9 V N 1.924 121.880 119.914 0.071 0.000 3.411 9 V HA -0.213 3.907 4.120 0.001 0.000 0.484 9 V C 0.316 176.463 176.094 0.088 0.000 0.682 9 V CA 0.619 62.975 62.300 0.093 0.000 2.023 9 V CB -1.831 30.055 31.823 0.104 0.000 2.468 9 V HN 0.569 nan 8.190 nan 0.000 0.502 10 T N 1.670 116.281 114.554 0.095 0.000 2.900 10 T HA 0.258 4.609 4.350 0.001 0.000 0.307 10 T C 1.156 175.911 174.700 0.092 0.000 1.065 10 T CA 0.406 62.555 62.100 0.082 0.000 1.105 10 T CB 0.833 69.749 68.868 0.080 0.000 0.979 10 T HN 0.662 nan 8.240 nan 0.000 0.544 11 N N 1.270 120.014 118.700 0.073 0.000 2.137 11 N HA -0.141 4.600 4.740 0.001 0.000 0.190 11 N C 2.014 177.592 175.510 0.113 0.000 1.017 11 N CA 1.540 54.640 53.050 0.083 0.000 0.859 11 N CB -0.392 38.124 38.487 0.048 0.000 1.002 11 N HN 0.713 nan 8.380 nan 0.000 0.428 12 Q N 0.074 119.926 119.800 0.087 0.000 2.084 12 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 12 Q C 2.133 178.239 176.000 0.177 0.000 0.978 12 Q CA 0.849 56.713 55.803 0.103 0.000 0.844 12 Q CB -0.150 28.622 28.738 0.057 0.000 0.898 12 Q HN 0.378 nan 8.270 nan 0.000 0.426 13 L N 0.376 121.695 121.223 0.160 0.000 2.156 13 L HA -0.190 4.150 4.340 0.001 0.000 0.208 13 L C 2.459 179.459 176.870 0.217 0.000 1.095 13 L CA 0.965 55.914 54.840 0.181 0.000 0.770 13 L CB -0.211 41.953 42.059 0.176 0.000 0.914 13 L HN 0.275 nan 8.230 nan 0.000 0.439 14 Q N -1.107 118.815 119.800 0.203 0.000 2.046 14 Q HA -0.258 4.083 4.340 0.001 0.000 0.200 14 Q C 2.114 178.243 176.000 0.214 0.000 0.975 14 Q CA 1.931 57.856 55.803 0.203 0.000 0.836 14 Q CB -0.221 28.612 28.738 0.158 0.000 0.896 14 Q HN 0.457 nan 8.270 nan 0.000 0.428 15 Y N 1.038 121.391 120.300 0.089 0.000 2.181 15 Y HA -0.237 4.313 4.550 0.001 0.000 0.288 15 Y C 1.837 177.795 175.900 0.096 0.000 1.146 15 Y CA 1.366 59.507 58.100 0.068 0.000 1.164 15 Y CB -0.104 38.378 38.460 0.037 0.000 0.982 15 Y HN 0.035 nan 8.280 nan 0.000 0.515 16 L N -0.852 120.533 121.223 0.271 0.000 2.079 16 L HA -0.270 4.071 4.340 0.001 0.000 0.210 16 L C 2.449 179.458 176.870 0.231 0.000 1.081 16 L CA 1.658 56.635 54.840 0.227 0.000 0.752 16 L CB -0.681 41.542 42.059 0.273 0.000 0.896 16 L HN 0.313 nan 8.230 nan 0.000 0.433 17 H N 0.388 119.519 119.070 0.101 0.000 2.307 17 H HA -0.089 4.467 4.556 0.001 0.000 0.303 17 H C 2.132 177.472 175.328 0.020 0.000 1.073 17 H CA 1.665 57.761 56.048 0.080 0.000 1.338 17 H CB 0.259 30.067 29.762 0.077 0.000 1.389 17 H HN 0.026 nan 8.280 nan 0.000 0.503 18 K N -1.007 119.367 120.400 -0.044 0.000 2.314 18 K HA 0.098 4.419 4.320 0.001 0.000 0.198 18 K C 1.951 178.445 176.600 -0.176 0.000 1.045 18 K CA 0.613 56.796 56.287 -0.173 0.000 0.988 18 K CB 0.718 33.148 32.500 -0.116 0.000 0.783 18 K HN 0.088 nan 8.250 nan 0.000 0.484 19 V N -0.398 119.344 119.914 -0.288 0.000 2.743 19 V HA 0.067 4.187 4.120 0.001 0.000 0.237 19 V C 1.058 177.008 176.094 -0.241 0.000 1.113 19 V CA 0.106 62.176 62.300 -0.384 0.000 1.141 19 V CB 0.311 31.607 31.823 -0.879 0.000 0.873 19 V HN -0.122 nan 8.190 nan 0.000 0.486 23 A N 1.678 124.566 122.820 0.113 0.000 1.877 23 A HA -0.018 4.303 4.320 0.001 0.000 0.216 23 A C 1.974 179.683 177.584 0.208 0.000 1.186 23 A CA 1.866 53.979 52.037 0.126 0.000 0.620 23 A CB -0.753 18.293 19.000 0.076 0.000 0.822 23 A HN 0.252 nan 8.150 nan 0.000 0.443 24 L N -2.093 119.276 121.223 0.243 0.000 2.072 24 L HA -0.168 4.173 4.340 0.001 0.000 0.205 24 L C 2.645 179.723 176.870 0.347 0.000 1.079 24 L CA 1.272 56.284 54.840 0.287 0.000 0.752 24 L CB -0.640 41.607 42.059 0.313 0.000 0.906 24 L HN 0.764 nan 8.230 nan 0.000 0.436 25 W N 2.920 124.335 121.300 0.192 0.000 2.342 25 W HA -0.252 4.408 4.660 0.001 0.000 0.297 25 W C 2.129 178.751 176.519 0.172 0.000 1.213 25 W CA 2.091 59.541 57.345 0.176 0.000 1.251 25 W CB 0.128 29.677 29.460 0.148 0.000 1.136 25 W HN 0.275 nan 8.180 nan 0.000 0.526 26 K N -0.790 119.750 120.400 0.233 0.000 2.393 26 K HA -0.047 4.273 4.320 0.001 0.000 0.193 26 K C 0.952 177.603 176.600 0.084 0.000 1.026 26 K CA 0.003 56.356 56.287 0.110 0.000 1.064 26 K CB -0.691 31.896 32.500 0.145 0.000 0.833 26 K HN -0.089 nan 8.250 nan 0.000 0.521 27 H N 3.083 122.185 119.070 0.053 0.000 2.948 27 H HA -0.064 4.492 4.556 0.001 0.000 0.351 27 H C 0.788 176.140 175.328 0.041 0.000 1.079 27 H CA 1.149 57.212 56.048 0.025 0.000 1.407 27 H CB 1.223 31.013 29.762 0.048 0.000 1.373 27 H HN 0.446 nan 8.280 nan 0.000 0.605 28 Q N 2.908 122.592 119.800 -0.194 0.000 2.364 28 Q HA -0.083 4.258 4.340 0.001 0.000 0.207 28 Q C 0.505 176.797 176.000 0.488 0.000 0.970 28 Q CA 1.170 57.008 55.803 0.058 0.000 0.888 28 Q CB 0.066 28.714 28.738 -0.150 0.000 0.951 28 Q HN 0.389 nan 8.270 nan 0.000 0.469 29 F N 0.391 120.690 119.950 0.582 0.000 2.765 29 F HA 0.432 4.960 4.527 0.001 0.000 0.302 29 F C 1.904 177.812 175.800 0.180 0.000 1.111 29 F CA -0.616 57.583 58.000 0.332 0.000 1.359 29 F CB -0.202 38.950 39.000 0.252 0.000 1.097 29 F HN 0.208 nan 8.300 nan 0.000 0.577 30 A N 0.801 123.861 122.820 0.400 0.000 2.016 30 A HA -0.093 4.228 4.320 0.001 0.000 0.217 30 A C 2.082 179.749 177.584 0.138 0.000 1.162 30 A CA 0.744 52.944 52.037 0.272 0.000 0.662 30 A CB -1.154 17.940 19.000 0.157 0.000 0.812 30 A HN 0.595 nan 8.150 nan 0.000 0.450 31 W N 0.588 121.934 121.300 0.077 0.000 2.325 31 W HA -0.112 4.549 4.660 0.001 0.000 0.299 31 W C -1.561 174.896 176.519 -0.104 0.000 1.215 31 W CA 1.507 58.819 57.345 -0.054 0.000 1.244 31 W CB -2.327 27.103 29.460 -0.049 0.000 1.140 31 W HN 0.272 nan 8.180 nan 0.000 0.523 32 P HA -0.118 nan 4.420 nan 0.000 0.225 32 P C 0.829 177.676 177.300 -0.755 0.000 1.148 32 P CA 1.579 64.085 63.100 -0.990 0.000 0.779 32 P CB -0.594 30.185 31.700 -1.536 0.000 0.780 33 F N -2.275 117.549 119.950 -0.211 0.000 2.682 33 F HA 0.284 4.812 4.527 0.001 0.000 0.308 33 F C 2.013 177.766 175.800 -0.077 0.000 1.093 33 F CA -0.239 57.677 58.000 -0.141 0.000 1.244 33 F CB 0.076 39.006 39.000 -0.117 0.000 1.052 33 F HN -0.291 nan 8.300 nan 0.000 0.573 34 R N 0.550 121.077 120.500 0.045 0.000 2.236 34 R HA 0.031 4.372 4.340 0.001 0.000 0.208 34 R C 0.492 176.883 176.300 0.151 0.000 1.036 34 R CA 0.620 56.738 56.100 0.029 0.000 1.001 34 R CB 0.093 30.222 30.300 -0.285 0.000 0.896 34 R HN 0.268 nan 8.270 nan 0.000 0.464 35 Q N 0.131 119.971 119.800 0.066 0.000 2.495 35 Q HA 0.441 4.781 4.340 0.001 0.000 0.287 35 Q C -3.007 172.989 176.000 -0.006 0.000 1.078 35 Q CA -2.975 52.859 55.803 0.053 0.000 0.793 35 Q CB 1.071 29.834 28.738 0.041 0.000 1.459 35 Q HN -0.258 nan 8.270 nan 0.000 0.422 36 P HA 0.016 nan 4.420 nan 0.000 0.265 36 P C -0.271 176.971 177.300 -0.097 0.000 1.187 36 P CA -0.180 62.897 63.100 -0.038 0.000 0.766 36 P CB 0.369 32.062 31.700 -0.012 0.000 0.820 37 V N 3.340 123.143 119.914 -0.184 0.000 2.617 37 V HA -0.075 4.045 4.120 0.001 0.000 0.304 37 V C 0.854 176.787 176.094 -0.269 0.000 1.040 37 V CA 0.835 62.917 62.300 -0.364 0.000 1.149 37 V CB -0.146 31.194 31.823 -0.805 0.000 0.914 37 V HN 0.547 nan 8.190 nan 0.000 0.487 38 D N 4.133 124.400 120.400 -0.221 0.000 2.467 38 D HA 0.469 5.109 4.640 0.001 0.000 0.220 38 D C 0.791 176.997 176.300 -0.156 0.000 1.103 38 D CA 0.069 53.994 54.000 -0.125 0.000 0.886 38 D CB 1.557 42.312 40.800 -0.075 0.000 1.025 38 D HN 0.558 nan 8.370 nan 0.000 0.514 39 A N 3.260 126.000 122.820 -0.134 0.000 1.933 39 A HA -0.117 4.203 4.320 0.001 0.000 0.218 39 A C 2.147 179.707 177.584 -0.039 0.000 1.175 39 A CA 1.190 53.152 52.037 -0.125 0.000 0.628 39 A CB -0.281 18.719 19.000 -0.001 0.000 0.814 39 A HN 0.478 nan 8.150 nan 0.000 0.444 40 V N 0.298 120.207 119.914 -0.008 0.000 2.237 40 V HA -0.294 3.826 4.120 0.001 0.000 0.245 40 V C 2.522 178.606 176.094 -0.016 0.000 1.046 40 V CA 2.410 64.708 62.300 -0.002 0.000 1.007 40 V CB -0.753 31.072 31.823 0.002 0.000 0.638 40 V HN 0.683 nan 8.190 nan 0.000 0.445 41 K N -0.149 120.234 120.400 -0.028 0.000 2.063 41 K HA -0.146 4.174 4.320 0.001 0.000 0.208 41 K C 1.920 178.502 176.600 -0.031 0.000 1.048 41 K CA 1.642 57.912 56.287 -0.028 0.000 0.928 41 K CB -0.180 32.301 32.500 -0.032 0.000 0.713 41 K HN 0.410 nan 8.250 nan 0.000 0.442 42 L N -0.046 121.144 121.223 -0.056 0.000 2.591 42 L HA 0.131 4.471 4.340 0.001 0.000 0.228 42 L C 0.726 177.581 176.870 -0.024 0.000 1.133 42 L CA 0.343 55.150 54.840 -0.055 0.000 0.880 42 L CB -0.014 41.975 42.059 -0.116 0.000 1.033 42 L HN 0.514 nan 8.230 nan 0.000 0.450 43 G N 1.541 110.334 108.800 -0.013 0.000 2.324 43 G HA2 -0.254 3.706 3.960 0.001 0.000 0.292 43 G HA3 -0.254 3.706 3.960 0.001 0.000 0.292 43 G C -0.365 174.557 174.900 0.037 0.000 1.079 43 G CA -0.193 44.915 45.100 0.014 0.000 1.026 43 G HN 0.140 nan 8.290 nan 0.000 0.506 44 L N 1.165 122.408 121.223 0.033 0.000 2.637 44 L HA 0.366 4.707 4.340 0.001 0.000 0.241 44 L C -0.513 176.420 176.870 0.105 0.000 1.398 44 L CA -1.812 53.078 54.840 0.084 0.000 0.895 44 L CB 1.334 43.376 42.059 -0.030 0.000 1.183 44 L HN 0.078 nan 8.230 nan 0.000 0.497 45 P HA -0.158 nan 4.420 nan 0.000 0.220 45 P C 0.554 177.930 177.300 0.127 0.000 1.148 45 P CA 1.197 64.358 63.100 0.102 0.000 0.803 45 P CB 0.287 32.033 31.700 0.078 0.000 0.782 46 D N -1.907 118.592 120.400 0.165 0.000 2.355 46 D HA -0.159 4.482 4.640 0.001 0.000 0.218 46 D C 1.905 178.309 176.300 0.173 0.000 1.004 46 D CA -0.016 54.090 54.000 0.176 0.000 0.880 46 D CB -1.266 39.653 40.800 0.199 0.000 0.911 46 D HN 0.140 nan 8.370 nan 0.000 0.528 47 Y N 1.730 121.995 120.300 -0.058 0.000 2.081 47 Y HA -0.280 4.271 4.550 0.001 0.000 0.280 47 Y C 2.047 177.736 175.900 -0.352 0.000 1.163 47 Y CA 2.004 59.837 58.100 -0.444 0.000 1.135 47 Y CB -0.295 37.715 38.460 -0.751 0.000 0.970 47 Y HN 0.125 nan 8.280 nan 0.000 0.498 48 H N -0.114 118.941 119.070 -0.024 0.000 2.547 48 H HA 0.003 4.559 4.556 0.001 0.000 0.272 48 H C 1.771 177.054 175.328 -0.076 0.000 0.989 48 H CA 0.918 56.924 56.048 -0.070 0.000 1.214 48 H CB 0.282 30.058 29.762 0.024 0.000 1.389 48 H HN 0.407 nan 8.280 nan 0.000 0.577 49 K N 0.528 120.948 120.400 0.032 0.000 2.116 49 K HA -0.006 4.314 4.320 0.001 0.000 0.203 49 K C 2.033 178.623 176.600 -0.018 0.000 1.052 49 K CA 0.578 56.879 56.287 0.024 0.000 0.952 49 K CB 0.184 32.712 32.500 0.046 0.000 0.729 49 K HN 0.227 nan 8.250 nan 0.000 0.446 50 I N 0.745 121.282 120.570 -0.056 0.000 2.494 50 I HA -0.066 4.104 4.170 0.001 0.000 0.250 50 I C 0.637 176.669 176.117 -0.141 0.000 1.112 50 I CA 0.461 61.730 61.300 -0.052 0.000 1.438 50 I CB 0.260 38.296 38.000 0.060 0.000 1.111 50 I HN -0.062 nan 8.210 nan 0.000 0.431 51 I N 1.882 122.248 120.570 -0.341 0.000 2.297 51 I HA 0.144 4.315 4.170 0.001 0.000 0.291 51 I C 0.773 176.775 176.117 -0.192 0.000 1.033 51 I CA -0.080 61.003 61.300 -0.362 0.000 1.253 51 I CB 1.069 38.598 38.000 -0.785 0.000 1.396 51 I HN 0.095 nan 8.210 nan 0.000 0.476 52 K N 3.642 123.989 120.400 -0.089 0.000 2.356 52 K HA 0.111 4.431 4.320 0.001 0.000 0.195 52 K C 0.654 177.249 176.600 -0.008 0.000 1.037 52 K CA 0.509 56.780 56.287 -0.028 0.000 1.014 52 K CB 0.302 32.790 32.500 -0.020 0.000 0.815 52 K HN 0.518 nan 8.250 nan 0.000 0.507 53 Q N 1.274 121.062 119.800 -0.021 0.000 2.907 53 Q HA 0.229 4.569 4.340 0.001 0.000 0.262 53 Q C -2.533 173.463 176.000 -0.006 0.000 0.997 53 Q CA -1.839 53.958 55.803 -0.010 0.000 0.797 53 Q CB 1.125 29.854 28.738 -0.015 0.000 1.228 53 Q HN -0.089 nan 8.270 nan 0.000 0.466 59 T N 2.019 116.534 114.554 -0.065 0.000 2.684 59 T HA -0.033 4.318 4.350 0.001 0.000 0.267 59 T C 2.372 176.948 174.700 -0.206 0.000 1.036 59 T CA 1.600 63.608 62.100 -0.153 0.000 1.148 59 T CB -0.208 68.566 68.868 -0.157 0.000 0.863 59 T HN 0.262 nan 8.240 nan 0.000 0.436 60 I N 0.689 121.143 120.570 -0.193 0.000 2.252 60 I HA -0.148 4.022 4.170 0.001 0.000 0.245 60 I C 2.603 178.643 176.117 -0.127 0.000 1.102 60 I CA 1.232 62.425 61.300 -0.179 0.000 1.385 60 I CB -0.308 37.439 38.000 -0.422 0.000 1.064 60 I HN 0.185 nan 8.210 nan 0.000 0.414 61 K N 1.292 121.594 120.400 -0.162 0.000 2.026 61 K HA -0.235 4.085 4.320 0.001 0.000 0.208 61 K C 2.384 178.846 176.600 -0.230 0.000 1.048 61 K CA 1.433 57.598 56.287 -0.204 0.000 0.929 61 K CB -0.107 32.159 32.500 -0.389 0.000 0.713 61 K HN 0.082 nan 8.250 nan 0.000 0.439 62 R N 0.693 121.061 120.500 -0.220 0.000 2.094 62 R HA -0.174 4.167 4.340 0.001 0.000 0.239 62 R C 2.362 178.531 176.300 -0.217 0.000 1.137 62 R CA 2.026 58.006 56.100 -0.199 0.000 0.943 62 R CB -0.120 30.071 30.300 -0.183 0.000 0.850 62 R HN 0.197 nan 8.270 nan 0.000 0.433 63 R N 0.074 120.405 120.500 -0.282 0.000 2.091 63 R HA -0.126 4.215 4.340 0.001 0.000 0.238 63 R C 2.414 178.586 176.300 -0.214 0.000 1.136 63 R CA 1.666 57.534 56.100 -0.386 0.000 0.959 63 R CB -0.390 29.428 30.300 -0.804 0.000 0.856 63 R HN 0.293 nan 8.270 nan 0.000 0.437 64 L N 0.419 121.580 121.223 -0.103 0.000 2.131 64 L HA -0.177 4.163 4.340 0.001 0.000 0.210 64 L C 2.053 178.733 176.870 -0.316 0.000 1.092 64 L CA 1.394 56.153 54.840 -0.135 0.000 0.759 64 L CB -0.275 41.615 42.059 -0.280 0.000 0.903 64 L HN 0.252 nan 8.230 nan 0.000 0.435 65 E N -0.186 119.830 120.200 -0.306 0.000 2.112 65 E HA -0.105 4.246 4.350 0.001 0.000 0.190 65 E C 1.048 177.603 176.600 -0.076 0.000 0.979 65 E CA 0.656 56.949 56.400 -0.179 0.000 0.814 65 E CB 0.092 29.720 29.700 -0.120 0.000 0.762 65 E HN 0.413 nan 8.360 nan 0.000 0.460 66 N N 1.274 119.929 118.700 -0.075 0.000 2.276 66 N HA 0.025 4.766 4.740 0.001 0.000 0.212 66 N C -0.656 174.861 175.510 0.011 0.000 1.127 66 N CA 0.076 53.109 53.050 -0.029 0.000 0.834 66 N CB 0.261 38.724 38.487 -0.041 0.000 1.014 66 N HN 0.073 nan 8.380 nan 0.000 0.491 67 N N 0.360 119.073 118.700 0.021 0.000 2.716 67 N HA -0.281 4.460 4.740 0.001 0.000 0.250 67 N C 0.444 176.008 175.510 0.089 0.000 1.033 67 N CA 0.389 53.484 53.050 0.075 0.000 0.727 67 N CB -1.648 36.888 38.487 0.083 0.000 0.950 67 N HN 0.551 nan 8.380 nan 0.000 0.541 68 Y N 0.128 120.334 120.300 -0.157 0.000 2.263 68 Y HA -0.087 4.463 4.550 0.001 0.000 0.292 68 Y C 0.481 176.213 175.900 -0.280 0.000 1.130 68 Y CA 1.059 58.993 58.100 -0.276 0.000 1.179 68 Y CB 0.133 38.301 38.460 -0.486 0.000 0.998 68 Y HN 0.154 nan 8.280 nan 0.000 0.532 69 Y N -0.360 119.987 120.300 0.078 0.000 2.359 69 Y HA -0.022 4.528 4.550 0.001 0.000 0.330 69 Y C 0.335 176.324 175.900 0.148 0.000 1.143 69 Y CA -0.971 57.131 58.100 0.003 0.000 1.318 69 Y CB 0.240 38.763 38.460 0.105 0.000 1.234 69 Y HN 0.155 nan 8.280 nan 0.000 0.522 70 W N 1.094 122.464 121.300 0.118 0.000 2.630 70 W HA 0.458 5.118 4.660 0.000 0.000 0.271 70 W C 0.308 176.870 176.519 0.071 0.000 1.244 70 W CA 0.005 57.381 57.345 0.053 0.000 1.353 70 W CB -0.335 29.125 29.460 -0.001 0.000 1.080 70 W HN 0.481 nan 8.180 nan 0.000 0.594 71 A N -0.910 122.079 122.820 0.282 0.000 2.539 71 A HA 0.703 5.023 4.320 0.001 0.000 0.296 71 A C 0.915 178.559 177.584 0.101 0.000 1.073 71 A CA 0.003 52.142 52.037 0.169 0.000 0.700 71 A CB 0.874 19.959 19.000 0.143 0.000 1.296 71 A HN -0.007 nan 8.150 nan 0.000 0.405 72 A N 0.938 123.801 122.820 0.073 0.000 1.892 72 A HA -0.132 4.188 4.320 0.001 0.000 0.218 72 A C 2.417 180.009 177.584 0.014 0.000 1.188 72 A CA 3.082 55.141 52.037 0.037 0.000 0.631 72 A CB -1.320 17.715 19.000 0.058 0.000 0.822 72 A HN 2.025 nan 8.150 nan 0.000 0.447 73 S N -0.364 115.362 115.700 0.043 0.000 2.402 73 S HA -0.274 4.196 4.470 0.001 0.000 0.233 73 S C 1.841 176.462 174.600 0.035 0.000 1.030 73 S CA 1.642 59.875 58.200 0.055 0.000 1.003 73 S CB -0.504 62.732 63.200 0.060 0.000 0.813 73 S HN 0.707 nan 8.310 nan 0.000 0.477 74 E N 0.501 120.705 120.200 0.006 0.000 2.051 74 E HA -0.122 4.229 4.350 0.001 0.000 0.192 74 E C 1.475 177.964 176.600 -0.186 0.000 0.991 74 E CA 0.970 57.369 56.400 -0.001 0.000 0.799 74 E CB -0.172 29.593 29.700 0.110 0.000 0.748 74 E HN 0.657 nan 8.360 nan 0.000 0.449 78 D N 0.266 120.648 120.400 -0.031 0.000 2.104 78 D HA -0.085 4.555 4.640 0.001 0.000 0.194 78 D C 1.575 177.721 176.300 -0.256 0.000 0.994 78 D CA 1.150 55.075 54.000 -0.124 0.000 0.830 78 D CB -0.206 40.520 40.800 -0.123 0.000 0.959 78 D HN 0.145 nan 8.370 nan 0.000 0.452 79 F N 1.085 120.853 119.950 -0.304 0.000 2.065 79 F HA -0.223 4.304 4.527 0.001 0.000 0.298 79 F C 2.274 177.718 175.800 -0.594 0.000 1.112 79 F CA 1.483 59.112 58.000 -0.618 0.000 1.212 79 F CB -0.878 37.578 39.000 -0.907 0.000 0.975 79 F HN -0.025 nan 8.300 nan 0.000 0.476 80 N N -0.781 117.857 118.700 -0.104 0.000 2.069 80 N HA -0.134 4.606 4.740 0.001 0.000 0.191 80 N C 0.800 176.308 175.510 -0.003 0.000 1.031 80 N CA 1.436 54.507 53.050 0.035 0.000 0.852 80 N CB -0.311 38.245 38.487 0.115 0.000 1.018 80 N HN 0.102 nan 8.380 nan 0.000 0.423 84 T N 1.221 115.737 114.554 -0.063 0.000 2.746 84 T HA -0.117 4.233 4.350 0.001 0.000 0.267 84 T C 1.619 176.319 174.700 0.000 0.000 1.039 84 T CA 1.852 63.975 62.100 0.037 0.000 1.142 84 T CB -0.308 68.631 68.868 0.118 0.000 0.866 84 T HN 0.083 nan 8.240 nan 0.000 0.444 85 N N 0.881 119.568 118.700 -0.023 0.000 2.060 85 N HA -0.136 4.605 4.740 0.001 0.000 0.195 85 N C 2.133 177.679 175.510 0.060 0.000 1.028 85 N CA 1.160 54.215 53.050 0.007 0.000 0.861 85 N CB -1.090 37.402 38.487 0.009 0.000 1.029 85 N HN 0.426 nan 8.380 nan 0.000 0.428 86 C N 0.316 119.617 119.300 0.002 0.000 2.432 86 C HA -0.112 4.349 4.460 0.001 0.000 0.277 86 C C 2.384 177.434 174.990 0.100 0.000 1.249 86 C CA 0.449 59.501 59.018 0.057 0.000 1.725 86 C CB -1.395 26.371 27.740 0.043 0.000 2.028 86 C HN 0.421 nan 8.230 nan 0.000 0.477 87 Y N 1.043 121.433 120.300 0.150 0.000 2.293 87 Y HA 0.059 4.609 4.550 0.001 0.000 0.291 87 Y C 2.349 178.291 175.900 0.070 0.000 1.137 87 Y CA 1.112 59.269 58.100 0.094 0.000 1.202 87 Y CB -0.845 37.658 38.460 0.072 0.000 0.990 87 Y HN 0.310 nan 8.280 nan 0.000 0.537 88 I N -1.722 118.973 120.570 0.209 0.000 2.233 88 I HA -0.300 3.870 4.170 0.001 0.000 0.243 88 I C 2.238 178.413 176.117 0.097 0.000 1.093 88 I CA 1.443 62.818 61.300 0.125 0.000 1.380 88 I CB -0.455 37.599 38.000 0.089 0.000 1.067 88 I HN 0.134 nan 8.210 nan 0.000 0.413 89 Y N 1.953 122.265 120.300 0.020 0.000 2.163 89 Y HA -0.042 4.509 4.550 0.001 0.000 0.288 89 Y C 1.411 177.339 175.900 0.047 0.000 1.136 89 Y CA 1.063 59.169 58.100 0.011 0.000 1.147 89 Y CB -0.073 38.403 38.460 0.027 0.000 0.987 89 Y HN 0.125 nan 8.280 nan 0.000 0.509 90 N N 1.442 120.184 118.700 0.070 0.000 2.445 90 N HA 0.088 4.829 4.740 0.001 0.000 0.264 90 N C -0.765 174.722 175.510 -0.039 0.000 1.227 90 N CA -0.274 52.779 53.050 0.005 0.000 0.963 90 N CB 0.654 39.225 38.487 0.141 0.000 1.188 90 N HN 0.192 nan 8.380 nan 0.000 0.491 91 K N 1.283 121.653 120.400 -0.050 0.000 2.326 91 K HA 0.100 4.420 4.320 0.001 0.000 0.275 91 K C -1.460 175.143 176.600 0.003 0.000 1.018 91 K CA -1.270 54.996 56.287 -0.035 0.000 0.962 91 K CB 0.487 32.963 32.500 -0.040 0.000 0.953 91 K HN 0.265 nan 8.250 nan 0.000 0.475 92 P HA -0.214 nan 4.420 nan 0.000 0.217 92 P C 0.935 178.239 177.300 0.007 0.000 1.148 92 P CA 1.473 64.577 63.100 0.006 0.000 0.834 92 P CB 0.073 31.767 31.700 -0.009 0.000 0.783 93 T N -5.849 108.705 114.554 0.000 0.000 3.081 93 T HA 0.057 4.407 4.350 0.001 0.000 0.250 93 T C 0.480 175.180 174.700 0.001 0.000 1.100 93 T CA -0.199 61.900 62.100 -0.001 0.000 1.038 93 T CB -0.584 68.281 68.868 -0.005 0.000 0.962 93 T HN -0.053 nan 8.240 nan 0.000 0.516 94 D N 3.003 123.407 120.400 0.007 0.000 2.458 94 D HA 0.102 4.743 4.640 0.001 0.000 0.243 94 D C 0.660 176.958 176.300 -0.003 0.000 1.146 94 D CA -0.192 53.811 54.000 0.005 0.000 0.877 94 D CB 0.862 41.672 40.800 0.017 0.000 1.176 94 D HN 0.102 nan 8.370 nan 0.000 0.461 95 D N 1.596 121.982 120.400 -0.024 0.000 2.158 95 D HA -0.188 4.452 4.640 0.001 0.000 0.197 95 D C 1.955 178.205 176.300 -0.083 0.000 0.995 95 D CA 0.597 54.561 54.000 -0.062 0.000 0.846 95 D CB -0.095 40.661 40.800 -0.072 0.000 0.941 95 D HN 0.479 nan 8.370 nan 0.000 0.456 96 I N 0.227 120.756 120.570 -0.069 0.000 2.335 96 I HA -0.259 3.911 4.170 0.001 0.000 0.251 96 I C 1.984 178.150 176.117 0.083 0.000 1.129 96 I CA 0.818 62.079 61.300 -0.066 0.000 1.402 96 I CB 0.228 38.156 38.000 -0.120 0.000 1.069 96 I HN -0.157 nan 8.210 nan 0.000 0.424 97 V N 0.703 120.678 119.914 0.101 0.000 2.358 97 V HA -0.180 3.940 4.120 0.001 0.000 0.246 97 V C 1.495 177.689 176.094 0.168 0.000 1.047 97 V CA 0.821 63.248 62.300 0.212 0.000 1.035 97 V CB -0.640 31.294 31.823 0.185 0.000 0.658 97 V HN 0.177 nan 8.190 nan 0.000 0.452 101 Q N 0.367 120.222 119.800 0.092 0.000 2.096 101 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 101 Q C 1.902 177.843 176.000 -0.097 0.000 0.982 101 Q CA 2.314 58.115 55.803 -0.003 0.000 0.850 101 Q CB -0.283 28.457 28.738 0.003 0.000 0.901 101 Q HN 0.723 nan 8.270 nan 0.000 0.422 102 T N 1.328 115.871 114.554 -0.019 0.000 2.737 102 T HA -0.098 4.253 4.350 0.001 0.000 0.265 102 T C 1.885 176.506 174.700 -0.132 0.000 1.038 102 T CA 0.920 63.028 62.100 0.014 0.000 1.144 102 T CB -0.222 68.800 68.868 0.257 0.000 0.866 102 T HN 0.172 nan 8.240 nan 0.000 0.434 103 L N 0.693 121.792 121.223 -0.208 0.000 2.083 103 L HA -0.098 4.243 4.340 0.001 0.000 0.209 103 L C 2.738 179.397 176.870 -0.351 0.000 1.083 103 L CA 1.426 56.112 54.840 -0.257 0.000 0.752 103 L CB -0.474 41.508 42.059 -0.127 0.000 0.899 103 L HN 0.339 nan 8.230 nan 0.000 0.433 104 E N 0.459 120.194 120.200 -0.776 0.000 2.152 104 E HA -0.205 4.145 4.350 0.001 0.000 0.192 104 E C 2.113 178.579 176.600 -0.223 0.000 0.983 104 E CA 0.825 56.696 56.400 -0.882 0.000 0.818 104 E CB 0.212 29.234 29.700 -1.131 0.000 0.758 104 E HN 0.364 nan 8.360 nan 0.000 0.467 105 K N 0.268 120.563 120.400 -0.176 0.000 2.057 105 K HA -0.137 4.183 4.320 0.001 0.000 0.207 105 K C 2.075 178.647 176.600 -0.045 0.000 1.049 105 K CA 1.526 57.767 56.287 -0.077 0.000 0.931 105 K CB -0.115 32.351 32.500 -0.057 0.000 0.714 105 K HN 0.172 nan 8.250 nan 0.000 0.440 106 I N 0.296 120.840 120.570 -0.042 0.000 2.179 106 I HA -0.288 3.883 4.170 0.001 0.000 0.242 106 I C 2.164 178.280 176.117 -0.002 0.000 1.088 106 I CA 1.093 62.386 61.300 -0.011 0.000 1.357 106 I CB -0.298 37.706 38.000 0.006 0.000 1.051 106 I HN 0.092 nan 8.210 nan 0.000 0.409 107 F N 1.721 121.591 119.950 -0.133 0.000 2.063 107 F HA -0.284 4.243 4.527 0.001 0.000 0.298 107 F C 2.171 177.909 175.800 -0.103 0.000 1.109 107 F CA 1.886 59.788 58.000 -0.163 0.000 1.212 107 F CB -0.464 38.452 39.000 -0.141 0.000 0.973 107 F HN -0.105 nan 8.300 nan 0.000 0.480 108 L N -0.186 120.901 121.223 -0.226 0.000 2.056 108 L HA -0.207 4.133 4.340 0.001 0.000 0.207 108 L C 2.701 179.443 176.870 -0.212 0.000 1.078 108 L CA 0.993 55.659 54.840 -0.290 0.000 0.749 108 L CB -0.877 41.132 42.059 -0.084 0.000 0.901 108 L HN 0.196 nan 8.230 nan 0.000 0.433 109 Q N 0.338 120.064 119.800 -0.122 0.000 2.061 109 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 109 Q C 2.251 178.211 176.000 -0.067 0.000 0.984 109 Q CA 1.421 57.180 55.803 -0.074 0.000 0.846 109 Q CB -0.221 28.494 28.738 -0.039 0.000 0.902 109 Q HN 0.412 nan 8.270 nan 0.000 0.421 110 K N 0.075 120.429 120.400 -0.077 0.000 2.097 110 K HA -0.017 4.303 4.320 0.001 0.000 0.205 110 K C 2.202 178.835 176.600 0.055 0.000 1.050 110 K CA 0.525 56.824 56.287 0.019 0.000 0.938 110 K CB -0.592 31.900 32.500 -0.014 0.000 0.718 110 K HN 0.056 nan 8.250 nan 0.000 0.442 111 V N 1.915 121.724 119.914 -0.175 0.000 2.626 111 V HA -0.189 3.931 4.120 0.001 0.000 0.252 111 V C 2.380 178.370 176.094 -0.174 0.000 1.067 111 V CA 1.592 63.760 62.300 -0.220 0.000 1.081 111 V CB -0.701 30.793 31.823 -0.549 0.000 0.686 111 V HN 0.265 nan 8.190 nan 0.000 0.468 112 A N -0.805 121.928 122.820 -0.145 0.000 1.986 112 A HA -0.132 4.188 4.320 0.001 0.000 0.220 112 A C 1.714 179.230 177.584 -0.113 0.000 1.171 112 A CA 1.790 53.761 52.037 -0.110 0.000 0.640 112 A CB -0.244 18.708 19.000 -0.080 0.000 0.811 112 A HN 0.538 nan 8.150 nan 0.000 0.451 116 Q N 0.423 120.169 119.800 -0.091 0.000 2.454 116 Q HA 0.204 4.544 4.340 0.001 0.000 0.247 116 Q C 0.127 176.105 176.000 -0.036 0.000 1.028 116 Q CA -0.104 55.664 55.803 -0.059 0.000 0.910 116 Q CB 0.634 29.347 28.738 -0.041 0.000 1.276 116 Q HN 0.297 nan 8.270 nan 0.000 0.489 117 E N 1.492 121.680 120.200 -0.020 0.000 2.374 117 E HA 0.116 4.467 4.350 0.001 0.000 0.260 117 E C -0.350 176.251 176.600 0.001 0.000 1.101 117 E CA -0.513 55.887 56.400 -0.001 0.000 0.907 117 E CB 0.680 30.385 29.700 0.008 0.000 1.014 117 E HN 0.556 nan 8.360 nan 0.000 0.427 118 E N 0.000 120.206 120.200 0.010 0.000 2.725 118 E HA 0.000 4.350 4.350 0.001 0.000 0.291 118 E CA 0.000 56.405 56.400 0.008 0.000 0.976 118 E CB 0.000 29.703 29.700 0.005 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440