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 1bwu_1_Q DATA FIRST_RESID 1 DATA SEQUENCE RNILTNDEGL YAGQSLDVNP YHLIMQEDcN LVLYDHSTAV WSSNTDIPGK DATA SEQUENCE KGcKAVLQSD GNFVVYDAEG ASLWASHSVR GNGNYVLVLQ EDGNVVIYGS DATA SEQUENCE DIWSTNTYK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.108 56.100 0.013 0.000 0.921 1 R CB 0.000 30.312 30.300 0.020 0.000 0.687 2 N N -0.643 118.058 118.700 0.001 0.000 2.050 2 N HA 0.239 4.978 4.740 -0.001 0.000 0.293 2 N C -0.806 174.702 175.510 -0.003 0.000 1.155 2 N CA 0.048 53.095 53.050 -0.004 0.000 0.731 2 N CB 1.177 39.661 38.487 -0.004 0.000 1.741 2 N HN 0.369 nan 8.380 nan 0.000 0.662 3 I N 0.144 120.713 120.570 -0.002 0.000 3.239 3 I HA 0.587 4.756 4.170 -0.001 0.000 0.314 3 I C -1.683 174.428 176.117 -0.011 0.000 1.126 3 I CA -1.244 60.054 61.300 -0.004 0.000 0.973 3 I CB 2.096 40.100 38.000 0.008 0.000 1.252 3 I HN -0.035 nan 8.210 nan 0.000 0.463 4 L N 2.758 123.969 121.223 -0.019 0.000 2.555 4 L HA 0.385 4.725 4.340 -0.001 0.000 0.264 4 L C -0.696 176.172 176.870 -0.003 0.000 0.972 4 L CA 0.013 54.840 54.840 -0.021 0.000 0.876 4 L CB 1.735 43.747 42.059 -0.078 0.000 1.216 4 L HN 0.502 nan 8.230 nan 0.000 0.415 5 T N 1.942 116.505 114.554 0.015 0.000 2.913 5 T HA 0.218 4.568 4.350 -0.001 0.000 0.297 5 T C 0.245 174.969 174.700 0.040 0.000 1.029 5 T CA -0.356 61.760 62.100 0.026 0.000 1.104 5 T CB 0.325 69.202 68.868 0.015 0.000 0.964 5 T HN 0.714 nan 8.240 nan 0.000 0.532 6 N N 1.279 120.018 118.700 0.065 0.000 2.292 6 N HA 0.059 4.798 4.740 -0.001 0.000 0.258 6 N C -0.465 175.085 175.510 0.068 0.000 1.261 6 N CA -0.046 53.058 53.050 0.091 0.000 0.845 6 N CB -0.019 38.565 38.487 0.163 0.000 1.064 6 N HN 0.711 nan 8.380 nan 0.000 0.471 7 D N -2.105 118.340 120.400 0.074 0.000 2.802 7 D HA -0.164 4.476 4.640 -0.001 0.000 0.191 7 D C -0.900 175.446 176.300 0.076 0.000 0.962 7 D CA 0.905 54.946 54.000 0.070 0.000 1.004 7 D CB -1.045 39.785 40.800 0.051 0.000 1.055 7 D HN 0.814 nan 8.370 nan 0.000 0.451 8 E N -0.146 120.099 120.200 0.075 0.000 2.222 8 E HA 0.672 5.022 4.350 -0.001 0.000 0.272 8 E C 0.250 176.916 176.600 0.111 0.000 0.982 8 E CA -0.331 56.120 56.400 0.085 0.000 0.842 8 E CB 1.293 31.027 29.700 0.057 0.000 1.144 8 E HN 0.195 nan 8.360 nan 0.000 0.397 9 G N 1.291 110.184 108.800 0.155 0.000 2.660 9 G HA2 0.461 4.420 3.960 -0.001 0.000 0.290 9 G HA3 0.461 4.420 3.960 -0.001 0.000 0.290 9 G C -1.879 173.146 174.900 0.209 0.000 1.432 9 G CA -0.790 44.413 45.100 0.171 0.000 0.807 9 G HN 0.338 nan 8.290 nan 0.000 0.485 10 L N 1.039 122.363 121.223 0.168 0.000 2.272 10 L HA 0.502 4.841 4.340 -0.001 0.000 0.289 10 L C -0.323 176.598 176.870 0.085 0.000 1.032 10 L CA -0.523 54.420 54.840 0.172 0.000 0.810 10 L CB 0.770 42.920 42.059 0.152 0.000 1.205 10 L HN 0.500 nan 8.230 nan 0.000 0.422 11 Y N 1.343 121.690 120.300 0.078 0.000 2.356 11 Y HA 0.441 4.990 4.550 -0.001 0.000 0.341 11 Y C 1.003 176.938 175.900 0.058 0.000 1.343 11 Y CA -0.592 57.547 58.100 0.066 0.000 1.570 11 Y CB 0.618 39.107 38.460 0.047 0.000 1.558 11 Y HN 0.585 nan 8.280 nan 0.000 0.557 12 A N 0.793 123.713 122.820 0.166 0.000 3.052 12 A HA 0.370 4.689 4.320 -0.001 0.000 0.285 12 A C 1.162 178.802 177.584 0.093 0.000 1.928 12 A CA 1.217 53.315 52.037 0.101 0.000 1.453 12 A CB -1.904 17.153 19.000 0.095 0.000 0.970 12 A HN 1.254 nan 8.150 nan 0.000 0.603 13 G N 0.358 109.205 108.800 0.079 0.000 2.425 13 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.177 13 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.177 13 G C 0.102 175.040 174.900 0.063 0.000 0.999 13 G CA -0.085 45.051 45.100 0.059 0.000 0.723 13 G HN 0.664 nan 8.290 nan 0.000 0.491 14 Q N 0.675 120.530 119.800 0.091 0.000 2.256 14 Q HA 0.694 5.033 4.340 -0.001 0.000 0.232 14 Q C 0.275 176.321 176.000 0.077 0.000 0.965 14 Q CA 0.294 56.151 55.803 0.089 0.000 0.908 14 Q CB 1.536 30.347 28.738 0.122 0.000 1.209 14 Q HN 0.522 nan 8.270 nan 0.000 0.489 15 S N 0.082 115.826 115.700 0.073 0.000 2.806 15 S HA 0.738 5.207 4.470 -0.001 0.000 0.306 15 S C -1.065 173.574 174.600 0.065 0.000 1.167 15 S CA -0.980 57.264 58.200 0.074 0.000 0.847 15 S CB 1.005 64.258 63.200 0.088 0.000 1.216 15 S HN 0.451 nan 8.310 nan 0.000 0.532 16 L N 1.235 122.493 121.223 0.058 0.000 2.439 16 L HA 0.557 4.896 4.340 -0.001 0.000 0.270 16 L C -1.714 175.155 176.870 -0.002 0.000 0.972 16 L CA -0.578 54.278 54.840 0.025 0.000 0.836 16 L CB 1.902 43.968 42.059 0.012 0.000 1.255 16 L HN 0.700 nan 8.230 nan 0.000 0.404 17 D N 3.615 123.992 120.400 -0.037 0.000 2.593 17 D HA 0.296 4.935 4.640 -0.001 0.000 0.251 17 D C -0.214 175.990 176.300 -0.160 0.000 1.140 17 D CA -0.283 53.621 54.000 -0.160 0.000 0.855 17 D CB 3.461 44.197 40.800 -0.107 0.000 1.267 17 D HN 0.089 nan 8.370 nan 0.000 0.532 18 V N 3.525 123.311 119.914 -0.213 0.000 2.737 18 V HA 0.064 4.184 4.120 -0.001 0.000 0.320 18 V C 1.115 177.043 176.094 -0.277 0.000 1.174 18 V CA -0.362 61.850 62.300 -0.146 0.000 1.355 18 V CB -0.572 31.239 31.823 -0.019 0.000 1.558 18 V HN 0.617 nan 8.190 nan 0.000 0.618 19 N N 2.119 120.630 118.700 -0.316 0.000 3.013 19 N HA -0.249 4.491 4.740 -0.001 0.000 0.183 19 N C -1.416 173.849 175.510 -0.409 0.000 0.363 19 N CA 2.972 55.836 53.050 -0.310 0.000 1.873 19 N CB -1.783 36.573 38.487 -0.219 0.000 1.363 19 N HN 0.371 nan 8.380 nan 0.000 0.392 20 P HA -0.014 nan 4.420 nan 0.000 0.216 20 P C 0.014 177.108 177.300 -0.342 0.000 1.153 20 P CA 1.433 64.112 63.100 -0.702 0.000 0.848 20 P CB -0.149 30.961 31.700 -0.984 0.000 0.787 21 Y N -0.758 119.470 120.300 -0.120 0.000 2.301 21 Y HA 0.372 4.921 4.550 -0.001 0.000 0.328 21 Y C 1.248 176.967 175.900 -0.300 0.000 1.242 21 Y CA -0.600 57.471 58.100 -0.048 0.000 1.323 21 Y CB -0.035 38.402 38.460 -0.039 0.000 1.266 21 Y HN 0.083 nan 8.280 nan 0.000 0.527 22 H N 2.386 121.597 119.070 0.235 0.000 3.046 22 H HA 0.393 4.948 4.556 -0.001 0.000 0.363 22 H C -1.599 173.783 175.328 0.089 0.000 1.203 22 H CA -0.793 55.329 56.048 0.123 0.000 1.169 22 H CB 2.812 32.629 29.762 0.092 0.000 1.851 22 H HN 0.413 nan 8.280 nan 0.000 0.546 23 L N 4.532 125.840 121.223 0.142 0.000 2.446 23 L HA 0.493 4.832 4.340 -0.001 0.000 0.268 23 L C -1.281 175.628 176.870 0.065 0.000 0.975 23 L CA -0.420 54.475 54.840 0.092 0.000 0.848 23 L CB 0.878 42.981 42.059 0.072 0.000 1.225 23 L HN 0.692 nan 8.230 nan 0.000 0.410 24 I N 5.220 125.791 120.570 0.002 0.000 2.533 24 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 24 I C -0.898 175.214 176.117 -0.008 0.000 1.056 24 I CA -0.828 60.465 61.300 -0.012 0.000 1.057 24 I CB 2.247 40.203 38.000 -0.074 0.000 1.240 24 I HN 0.776 nan 8.210 nan 0.000 0.423 25 M N 7.494 127.114 119.600 0.033 0.000 3.237 25 M HA 0.289 4.768 4.480 -0.001 0.000 0.266 25 M C -0.096 176.210 176.300 0.010 0.000 1.456 25 M CA 0.187 55.507 55.300 0.034 0.000 1.593 25 M CB -0.581 32.055 32.600 0.060 0.000 1.129 25 M HN 0.564 nan 8.290 nan 0.000 0.547 26 Q N 1.261 121.049 119.800 -0.021 0.000 2.726 26 Q HA -0.061 4.279 4.340 -0.001 0.000 0.242 26 Q C 0.553 176.552 176.000 -0.002 0.000 1.130 26 Q CA 0.461 56.250 55.803 -0.023 0.000 1.031 26 Q CB 0.362 29.074 28.738 -0.043 0.000 1.326 26 Q HN 0.592 nan 8.270 nan 0.000 0.572 27 E N 0.682 120.884 120.200 0.003 0.000 2.418 27 E HA -0.139 4.211 4.350 -0.001 0.000 0.197 27 E C 0.132 176.736 176.600 0.007 0.000 1.026 27 E CA 0.758 57.165 56.400 0.012 0.000 0.862 27 E CB 0.053 29.762 29.700 0.014 0.000 0.799 27 E HN 0.510 nan 8.360 nan 0.000 0.518 28 D N -0.810 119.589 120.400 -0.001 0.000 2.460 28 D HA 0.053 4.692 4.640 -0.001 0.000 0.229 28 D C 0.285 176.577 176.300 -0.013 0.000 1.170 28 D CA -0.561 53.436 54.000 -0.005 0.000 0.827 28 D CB -0.462 40.334 40.800 -0.006 0.000 0.973 28 D HN 0.011 nan 8.370 nan 0.000 0.496 29 c N -0.588 118.006 118.600 -0.010 0.000 4.378 29 c HA -0.233 4.336 4.570 -0.001 0.000 0.279 29 c C 0.448 174.515 174.090 -0.038 0.000 1.481 29 c CA 0.416 56.735 56.329 -0.017 0.000 1.849 29 c CB -2.796 39.706 42.510 -0.015 0.000 1.542 29 c HN 0.632 nan 8.230 nan 0.000 0.743 30 N N 0.559 119.233 118.700 -0.044 0.000 2.422 30 N HA 0.559 5.298 4.740 -0.001 0.000 0.266 30 N C -0.795 174.679 175.510 -0.059 0.000 1.007 30 N CA -0.253 52.753 53.050 -0.072 0.000 0.941 30 N CB 0.728 39.176 38.487 -0.064 0.000 1.115 30 N HN 0.398 nan 8.380 nan 0.000 0.492 31 L N 5.767 126.944 121.223 -0.076 0.000 2.264 31 L HA 0.497 4.837 4.340 -0.001 0.000 0.287 31 L C -0.891 176.010 176.870 0.051 0.000 1.039 31 L CA -0.645 54.196 54.840 0.002 0.000 0.829 31 L CB 0.552 42.631 42.059 0.034 0.000 1.211 31 L HN 0.349 nan 8.230 nan 0.000 0.427 32 V N 2.966 122.918 119.914 0.063 0.000 2.864 32 V HA 0.626 4.745 4.120 -0.001 0.000 0.314 32 V C -0.793 175.428 176.094 0.212 0.000 1.073 32 V CA -1.049 61.350 62.300 0.165 0.000 0.956 32 V CB 1.875 33.787 31.823 0.147 0.000 1.023 32 V HN 0.653 nan 8.190 nan 0.000 0.435 33 L N 4.120 125.580 121.223 0.395 0.000 2.262 33 L HA 0.621 4.960 4.340 -0.001 0.000 0.288 33 L C -0.974 176.183 176.870 0.478 0.000 1.035 33 L CA -0.095 54.943 54.840 0.330 0.000 0.820 33 L CB 0.339 42.539 42.059 0.235 0.000 1.204 33 L HN 0.707 nan 8.230 nan 0.000 0.424 34 Y N 2.350 122.775 120.300 0.207 0.000 2.374 34 Y HA 0.477 5.027 4.550 -0.001 0.000 0.322 34 Y C 0.204 176.275 175.900 0.285 0.000 1.275 34 Y CA -1.141 57.087 58.100 0.212 0.000 1.307 34 Y CB 1.085 39.656 38.460 0.185 0.000 1.282 34 Y HN 0.541 nan 8.280 nan 0.000 0.509 35 D N 0.909 121.543 120.400 0.390 0.000 2.473 35 D HA 0.211 4.850 4.640 -0.001 0.000 0.253 35 D C 0.381 176.926 176.300 0.409 0.000 1.233 35 D CA -0.017 54.249 54.000 0.443 0.000 0.908 35 D CB 0.111 41.105 40.800 0.323 0.000 1.170 35 D HN 0.746 nan 8.370 nan 0.000 0.558 36 H N 1.974 121.198 119.070 0.257 0.000 2.828 36 H HA -0.264 4.292 4.556 -0.001 0.000 0.088 36 H C 0.165 175.557 175.328 0.107 0.000 0.590 36 H CA 1.853 57.992 56.048 0.151 0.000 1.697 36 H CB -1.089 28.721 29.762 0.081 0.000 1.949 36 H HN 0.443 nan 8.280 nan 0.000 0.926 37 S N 0.685 116.489 115.700 0.172 0.000 2.865 37 S HA 0.243 4.713 4.470 -0.001 0.000 0.240 37 S C -1.088 173.387 174.600 -0.210 0.000 0.795 37 S CA 0.593 58.790 58.200 -0.006 0.000 1.073 37 S CB 0.481 63.697 63.200 0.026 0.000 1.393 37 S HN 0.442 nan 8.310 nan 0.000 0.491 38 T N 2.213 116.629 114.554 -0.230 0.000 2.890 38 T HA 0.622 4.971 4.350 -0.001 0.000 0.295 38 T C -0.086 174.429 174.700 -0.307 0.000 0.993 38 T CA -0.288 61.660 62.100 -0.254 0.000 0.979 38 T CB 1.477 70.301 68.868 -0.073 0.000 0.967 38 T HN 0.466 nan 8.240 nan 0.000 0.441 39 A N 2.664 125.227 122.820 -0.429 0.000 2.524 39 A HA 0.425 4.745 4.320 -0.001 0.000 0.250 39 A C 1.011 178.613 177.584 0.029 0.000 1.078 39 A CA -0.113 51.839 52.037 -0.141 0.000 0.761 39 A CB 0.074 19.047 19.000 -0.046 0.000 1.012 39 A HN 0.770 nan 8.150 nan 0.000 0.500 40 V N 1.829 121.836 119.914 0.156 0.000 3.539 40 V HA 0.202 4.321 4.120 -0.001 0.000 0.262 40 V C 0.093 176.330 176.094 0.238 0.000 1.381 40 V CA 0.515 62.907 62.300 0.153 0.000 1.060 40 V CB -0.254 31.655 31.823 0.144 0.000 0.842 40 V HN 0.908 nan 8.190 nan 0.000 0.445 41 W N -0.982 120.341 121.300 0.037 0.000 3.118 41 W HA 0.690 5.349 4.660 -0.001 0.000 0.328 41 W C -0.823 175.678 176.519 -0.030 0.000 1.239 41 W CA -0.247 57.095 57.345 -0.007 0.000 1.176 41 W CB 1.878 31.334 29.460 -0.006 0.000 1.433 41 W HN -0.203 nan 8.180 nan 0.000 0.562 42 S N 1.684 116.879 115.700 -0.841 0.000 2.550 42 S HA 0.359 4.828 4.470 -0.001 0.000 0.270 42 S C -0.115 173.529 174.600 -1.593 0.000 1.145 42 S CA -0.025 57.679 58.200 -0.826 0.000 0.852 42 S CB 1.802 64.740 63.200 -0.437 0.000 1.119 42 S HN 0.507 nan 8.310 nan 0.000 0.465 43 S N 1.952 116.975 115.700 -1.128 0.000 2.439 43 S HA 0.107 4.577 4.470 -0.001 0.000 0.224 43 S C 0.733 174.832 174.600 -0.835 0.000 1.029 43 S CA 1.359 58.785 58.200 -1.290 0.000 0.946 43 S CB -0.600 62.128 63.200 -0.787 0.000 0.797 43 S HN 0.940 nan 8.310 nan 0.000 0.504 44 N N 0.531 118.916 118.700 -0.526 0.000 2.815 44 N HA -0.128 4.612 4.740 -0.001 0.000 0.248 44 N C -0.294 175.086 175.510 -0.216 0.000 1.110 44 N CA 1.096 53.952 53.050 -0.323 0.000 0.699 44 N CB -1.674 36.626 38.487 -0.311 0.000 1.040 44 N HN 0.494 nan 8.380 nan 0.000 0.555 45 T N -2.588 111.848 114.554 -0.197 0.000 3.393 45 T HA 0.238 4.587 4.350 -0.001 0.000 0.255 45 T C -0.107 174.544 174.700 -0.081 0.000 1.008 45 T CA -0.241 61.791 62.100 -0.113 0.000 1.053 45 T CB 0.061 68.876 68.868 -0.089 0.000 1.120 45 T HN 0.252 nan 8.240 nan 0.000 0.538 46 D N 1.091 121.445 120.400 -0.077 0.000 3.179 46 D HA 0.147 4.786 4.640 -0.001 0.000 0.267 46 D C 0.072 176.350 176.300 -0.036 0.000 1.348 46 D CA -0.723 53.247 54.000 -0.051 0.000 0.897 46 D CB -0.282 40.488 40.800 -0.049 0.000 1.062 46 D HN 0.316 nan 8.370 nan 0.000 0.494 47 I N 2.351 122.902 120.570 -0.032 0.000 2.752 47 I HA 0.001 4.170 4.170 -0.001 0.000 0.289 47 I C -1.606 174.502 176.117 -0.015 0.000 1.197 47 I CA -1.163 60.124 61.300 -0.022 0.000 1.432 47 I CB -0.175 37.815 38.000 -0.017 0.000 1.359 47 I HN 0.057 nan 8.210 nan 0.000 0.571 48 P HA 0.087 nan 4.420 nan 0.000 0.268 48 P C 0.829 178.126 177.300 -0.004 0.000 1.204 48 P CA 0.582 63.677 63.100 -0.008 0.000 0.768 48 P CB 0.938 32.633 31.700 -0.008 0.000 0.842 49 G N 2.135 110.934 108.800 -0.001 0.000 2.320 49 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 49 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 49 G C 0.317 175.219 174.900 0.004 0.000 1.033 49 G CA 0.465 45.566 45.100 0.002 0.000 0.620 49 G HN 0.765 nan 8.290 nan 0.000 0.517 50 K N 1.626 122.027 120.400 0.002 0.000 2.326 50 K HA 0.495 4.814 4.320 -0.001 0.000 0.275 50 K C 0.433 177.037 176.600 0.006 0.000 1.018 50 K CA 0.445 56.735 56.287 0.005 0.000 0.962 50 K CB 0.203 32.703 32.500 0.000 0.000 0.953 50 K HN 0.670 nan 8.250 nan 0.000 0.475 51 K N 1.062 121.469 120.400 0.012 0.000 2.607 51 K HA 0.424 4.743 4.320 -0.001 0.000 0.287 51 K C -0.401 176.213 176.600 0.023 0.000 0.996 51 K CA -0.707 55.590 56.287 0.016 0.000 0.876 51 K CB 1.072 33.582 32.500 0.017 0.000 1.496 51 K HN 0.605 nan 8.250 nan 0.000 0.415 52 G N 0.450 109.267 108.800 0.029 0.000 2.314 52 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.292 52 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.292 52 G C 0.057 174.973 174.900 0.026 0.000 1.059 52 G CA 0.161 45.285 45.100 0.040 0.000 0.982 52 G HN 0.643 nan 8.290 nan 0.000 0.505 53 c N -0.202 118.405 118.600 0.012 0.000 2.411 53 c HA 0.896 5.465 4.570 -0.001 0.000 0.358 53 c C 0.724 174.780 174.090 -0.056 0.000 1.349 53 c CA 0.168 56.498 56.329 0.001 0.000 2.326 53 c CB 1.312 43.826 42.510 0.007 0.000 2.166 53 c HN 0.901 nan 8.230 nan 0.000 0.609 54 K N 0.347 120.717 120.400 -0.050 0.000 2.550 54 K HA 0.684 5.004 4.320 -0.001 0.000 0.252 54 K C -1.443 175.174 176.600 0.029 0.000 0.943 54 K CA -0.335 55.862 56.287 -0.150 0.000 0.806 54 K CB 1.307 33.542 32.500 -0.441 0.000 1.289 54 K HN 0.650 nan 8.250 nan 0.000 0.435 55 A N 2.626 125.492 122.820 0.077 0.000 2.289 55 A HA 0.611 4.930 4.320 -0.001 0.000 0.298 55 A C -0.747 177.038 177.584 0.336 0.000 1.208 55 A CA -0.663 51.533 52.037 0.267 0.000 0.845 55 A CB 0.905 20.164 19.000 0.432 0.000 1.125 55 A HN 0.450 nan 8.150 nan 0.000 0.517 56 V N 4.448 124.617 119.914 0.426 0.000 2.524 56 V HA 0.281 4.401 4.120 -0.001 0.000 0.297 56 V C -0.202 176.110 176.094 0.363 0.000 1.035 56 V CA -0.372 62.132 62.300 0.340 0.000 0.867 56 V CB 1.520 33.530 31.823 0.312 0.000 1.004 56 V HN 0.909 nan 8.190 nan 0.000 0.426 57 L N 4.745 126.094 121.223 0.210 0.000 2.395 57 L HA 0.526 4.865 4.340 -0.001 0.000 0.269 57 L C 0.045 176.984 176.870 0.115 0.000 1.133 57 L CA 0.091 55.002 54.840 0.117 0.000 0.812 57 L CB 1.297 43.345 42.059 -0.018 0.000 1.125 57 L HN 0.726 nan 8.230 nan 0.000 0.452 58 Q N 1.202 121.053 119.800 0.086 0.000 2.668 58 Q HA 0.319 4.658 4.340 -0.001 0.000 0.298 58 Q C 0.619 176.680 176.000 0.103 0.000 1.071 58 Q CA -0.807 55.046 55.803 0.084 0.000 0.789 58 Q CB 1.871 30.652 28.738 0.072 0.000 1.497 58 Q HN 0.650 nan 8.270 nan 0.000 0.460 59 S N 1.018 116.784 115.700 0.111 0.000 2.402 59 S HA -0.143 4.327 4.470 -0.001 0.000 0.229 59 S C 0.975 175.705 174.600 0.216 0.000 1.021 59 S CA 1.746 60.050 58.200 0.173 0.000 0.974 59 S CB -0.287 62.976 63.200 0.105 0.000 0.800 59 S HN 0.721 nan 8.310 nan 0.000 0.484 60 D N 0.572 121.010 120.400 0.063 0.000 2.363 60 D HA 0.217 4.857 4.640 -0.001 0.000 0.226 60 D C 1.267 177.397 176.300 -0.284 0.000 1.020 60 D CA 0.679 54.668 54.000 -0.019 0.000 0.892 60 D CB -0.772 40.014 40.800 -0.023 0.000 0.900 60 D HN 0.399 nan 8.370 nan 0.000 0.531 61 G N -0.095 108.409 108.800 -0.492 0.000 2.179 61 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 61 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 61 G C 0.065 174.738 174.900 -0.379 0.000 0.977 61 G CA -0.016 44.559 45.100 -0.874 0.000 0.641 61 G HN 0.554 nan 8.290 nan 0.000 0.533 62 N N 0.090 118.663 118.700 -0.212 0.000 2.472 62 N HA 0.514 5.253 4.740 -0.001 0.000 0.277 62 N C -0.653 174.842 175.510 -0.026 0.000 1.081 62 N CA -0.711 52.247 53.050 -0.153 0.000 0.973 62 N CB 0.265 38.649 38.487 -0.172 0.000 1.105 62 N HN 0.087 nan 8.380 nan 0.000 0.470 63 F N 5.552 125.357 119.950 -0.241 0.000 2.350 63 F HA 0.435 4.961 4.527 -0.001 0.000 0.365 63 F C -0.779 174.867 175.800 -0.257 0.000 1.122 63 F CA -0.979 56.929 58.000 -0.152 0.000 1.139 63 F CB -0.121 38.835 39.000 -0.073 0.000 1.220 63 F HN 0.106 nan 8.300 nan 0.000 0.499 64 V N 5.826 125.678 119.914 -0.104 0.000 3.019 64 V HA 0.678 4.797 4.120 -0.001 0.000 0.317 64 V C -0.507 175.385 176.094 -0.338 0.000 1.094 64 V CA -0.916 61.144 62.300 -0.400 0.000 1.000 64 V CB 2.074 33.613 31.823 -0.473 0.000 1.060 64 V HN 0.449 nan 8.190 nan 0.000 0.443 65 V N 1.255 120.903 119.914 -0.443 0.000 2.823 65 V HA 0.656 4.776 4.120 -0.001 0.000 0.312 65 V C -1.384 174.457 176.094 -0.421 0.000 1.072 65 V CA -0.655 61.508 62.300 -0.229 0.000 0.937 65 V CB 1.875 33.661 31.823 -0.061 0.000 1.013 65 V HN 0.790 nan 8.190 nan 0.000 0.430 66 Y N 1.260 121.536 120.300 -0.041 0.000 2.615 66 Y HA 0.606 5.155 4.550 -0.001 0.000 0.341 66 Y C 0.026 175.903 175.900 -0.038 0.000 1.089 66 Y CA -0.944 57.133 58.100 -0.039 0.000 1.049 66 Y CB 1.965 40.397 38.460 -0.046 0.000 1.296 66 Y HN 0.785 nan 8.280 nan 0.000 0.470 67 D N 0.445 120.938 120.400 0.154 0.000 2.723 67 D HA 0.453 5.093 4.640 -0.001 0.000 0.205 67 D C -0.377 175.964 176.300 0.067 0.000 1.295 67 D CA -0.581 53.466 54.000 0.077 0.000 1.112 67 D CB -0.169 40.658 40.800 0.046 0.000 1.193 67 D HN 0.581 nan 8.370 nan 0.000 0.610 68 A N -0.192 122.656 122.820 0.047 0.000 2.541 68 A HA 0.309 4.629 4.320 -0.001 0.000 0.293 68 A C 0.202 177.807 177.584 0.034 0.000 1.307 68 A CA 0.775 52.834 52.037 0.036 0.000 0.978 68 A CB -1.525 17.492 19.000 0.028 0.000 1.111 68 A HN 0.594 nan 8.150 nan 0.000 0.535 69 E N 1.517 121.731 120.200 0.024 0.000 3.783 69 E HA -0.022 4.327 4.350 -0.001 0.000 0.154 69 E C 0.786 177.399 176.600 0.022 0.000 1.748 69 E CA 0.925 57.330 56.400 0.008 0.000 0.854 69 E CB -1.203 28.502 29.700 0.010 0.000 1.075 69 E HN 2.640 nan 8.360 nan 0.000 0.360 70 G N 2.577 111.378 108.800 0.002 0.000 2.552 70 G HA2 0.054 4.014 3.960 -0.001 0.000 0.265 70 G HA3 0.054 4.014 3.960 -0.001 0.000 0.265 70 G C 0.306 175.352 174.900 0.243 0.000 1.234 70 G CA 1.280 46.428 45.100 0.080 0.000 0.944 70 G HN 2.137 nan 8.290 nan 0.000 0.568 71 A N -2.100 120.843 122.820 0.205 0.000 1.616 71 A HA 0.400 4.720 4.320 -0.001 0.000 0.208 71 A C 0.886 178.528 177.584 0.095 0.000 1.293 71 A CA 1.507 53.619 52.037 0.125 0.000 0.657 71 A CB -1.670 17.375 19.000 0.075 0.000 1.154 71 A HN 2.589 nan 8.150 nan 0.000 0.202 72 S N 2.051 117.727 115.700 -0.040 0.000 2.528 72 S HA 0.549 5.018 4.470 -0.001 0.000 0.277 72 S C 0.960 175.461 174.600 -0.165 0.000 1.297 72 S CA -0.277 57.742 58.200 -0.302 0.000 1.052 72 S CB 1.216 64.163 63.200 -0.422 0.000 0.917 72 S HN 0.828 nan 8.310 nan 0.000 0.492 73 L N 1.167 122.302 121.223 -0.147 0.000 2.130 73 L HA 0.445 4.785 4.340 -0.001 0.000 0.200 73 L C 0.578 177.458 176.870 0.015 0.000 1.075 73 L CA 0.928 55.741 54.840 -0.044 0.000 0.768 73 L CB -0.722 41.324 42.059 -0.021 0.000 0.933 73 L HN 0.883 nan 8.230 nan 0.000 0.451 74 W N -1.167 119.984 121.300 -0.248 0.000 2.929 74 W HA 0.646 5.306 4.660 -0.001 0.000 0.345 74 W C -1.332 174.976 176.519 -0.351 0.000 1.151 74 W CA -1.026 56.170 57.345 -0.247 0.000 1.111 74 W CB 1.572 30.894 29.460 -0.231 0.000 1.449 74 W HN -0.115 nan 8.180 nan 0.000 0.572 75 A N 3.121 125.142 122.820 -1.331 0.000 2.392 75 A HA 0.368 4.688 4.320 -0.001 0.000 0.289 75 A C 0.704 177.365 177.584 -1.537 0.000 1.309 75 A CA 0.140 51.409 52.037 -1.281 0.000 0.920 75 A CB -0.304 18.190 19.000 -0.845 0.000 1.395 75 A HN 1.462 nan 8.150 nan 0.000 0.511 76 S N 1.457 116.091 115.700 -1.778 0.000 2.736 76 S HA -0.440 4.029 4.470 -0.001 0.000 0.347 76 S C 1.106 175.493 174.600 -0.354 0.000 1.380 76 S CA 2.427 60.111 58.200 -0.860 0.000 1.092 76 S CB -0.916 62.065 63.200 -0.365 0.000 1.167 76 S HN 1.931 nan 8.310 nan 0.000 0.444 77 H N -0.457 118.409 119.070 -0.340 0.000 3.172 77 H HA -0.099 4.457 4.556 -0.001 0.000 0.217 77 H C 0.665 175.902 175.328 -0.152 0.000 1.165 77 H CA 0.850 56.771 56.048 -0.212 0.000 1.119 77 H CB -2.348 27.316 29.762 -0.162 0.000 1.177 77 H HN 0.842 nan 8.280 nan 0.000 0.310 78 S N -0.320 115.319 115.700 -0.101 0.000 2.763 78 S HA 0.241 4.711 4.470 -0.001 0.000 0.237 78 S C 0.992 175.495 174.600 -0.163 0.000 0.966 78 S CA 0.004 58.140 58.200 -0.107 0.000 1.017 78 S CB 0.067 63.195 63.200 -0.120 0.000 0.780 78 S HN 0.186 nan 8.310 nan 0.000 0.476 79 V N 2.583 122.418 119.914 -0.132 0.000 2.278 79 V HA 0.116 4.236 4.120 -0.001 0.000 0.235 79 V C 1.719 177.757 176.094 -0.094 0.000 1.281 79 V CA 0.170 62.392 62.300 -0.129 0.000 1.351 79 V CB -1.120 30.654 31.823 -0.081 0.000 1.411 79 V HN 0.364 nan 8.190 nan 0.000 0.491 80 R N 2.117 122.539 120.500 -0.130 0.000 2.075 80 R HA 0.337 4.677 4.340 -0.001 0.000 0.226 80 R C 0.991 177.307 176.300 0.026 0.000 1.114 80 R CA 1.065 57.144 56.100 -0.034 0.000 0.972 80 R CB 0.119 30.421 30.300 0.003 0.000 0.869 80 R HN 0.836 nan 8.270 nan 0.000 0.437 81 G N -1.140 107.686 108.800 0.043 0.000 2.336 81 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.300 81 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.300 81 G C -1.721 173.290 174.900 0.186 0.000 1.375 81 G CA -0.819 44.338 45.100 0.095 0.000 0.885 81 G HN 0.165 nan 8.290 nan 0.000 0.599 82 N N 0.340 119.122 118.700 0.137 0.000 2.438 82 N HA 0.560 5.299 4.740 -0.001 0.000 0.267 82 N C 0.643 176.237 175.510 0.140 0.000 1.222 82 N CA 1.540 54.678 53.050 0.148 0.000 0.930 82 N CB 0.766 39.298 38.487 0.075 0.000 1.083 82 N HN 1.220 nan 8.380 nan 0.000 0.476 83 G N 2.214 111.113 108.800 0.165 0.000 2.726 83 G HA2 0.250 4.210 3.960 -0.001 0.000 0.198 83 G HA3 0.250 4.210 3.960 -0.001 0.000 0.198 83 G C -1.460 173.272 174.900 -0.280 0.000 1.195 83 G CA -0.606 44.423 45.100 -0.118 0.000 0.951 83 G HN 0.523 nan 8.290 nan 0.000 0.532 84 N N 0.354 118.688 118.700 -0.610 0.000 2.491 84 N HA 0.537 5.276 4.740 -0.001 0.000 0.274 84 N C -1.785 173.346 175.510 -0.632 0.000 1.023 84 N CA -0.101 52.692 53.050 -0.429 0.000 0.902 84 N CB 1.990 40.331 38.487 -0.243 0.000 1.267 84 N HN 0.364 nan 8.380 nan 0.000 0.503 85 Y N -0.134 120.173 120.300 0.012 0.000 2.598 85 Y HA 0.650 5.199 4.550 -0.001 0.000 0.340 85 Y C 0.261 176.172 175.900 0.019 0.000 1.038 85 Y CA -1.005 57.109 58.100 0.023 0.000 1.100 85 Y CB 1.671 40.136 38.460 0.009 0.000 1.281 85 Y HN 0.077 nan 8.280 nan 0.000 0.488 86 V N 1.153 121.188 119.914 0.202 0.000 2.808 86 V HA 0.529 4.648 4.120 -0.001 0.000 0.308 86 V C -1.470 174.675 176.094 0.084 0.000 1.099 86 V CA -0.934 61.435 62.300 0.115 0.000 0.920 86 V CB 1.941 33.829 31.823 0.108 0.000 1.014 86 V HN 0.620 nan 8.190 nan 0.000 0.425 87 L N 4.077 125.290 121.223 -0.016 0.000 2.305 87 L HA 0.905 5.245 4.340 -0.001 0.000 0.284 87 L C -0.634 176.203 176.870 -0.056 0.000 1.013 87 L CA -0.298 54.477 54.840 -0.109 0.000 0.819 87 L CB 1.530 43.405 42.059 -0.307 0.000 1.227 87 L HN 0.758 nan 8.230 nan 0.000 0.417 88 V N 6.741 126.649 119.914 -0.009 0.000 2.709 88 V HA 0.464 4.583 4.120 -0.001 0.000 0.308 88 V C -1.103 174.988 176.094 -0.004 0.000 1.062 88 V CA -0.725 61.587 62.300 0.020 0.000 0.901 88 V CB 2.067 33.949 31.823 0.097 0.000 1.003 88 V HN 0.758 nan 8.190 nan 0.000 0.425 89 L N 6.913 128.131 121.223 -0.010 0.000 2.282 89 L HA 0.454 4.793 4.340 -0.001 0.000 0.287 89 L C 0.637 177.525 176.870 0.030 0.000 1.075 89 L CA -0.230 54.606 54.840 -0.008 0.000 0.839 89 L CB 0.746 42.803 42.059 -0.003 0.000 1.219 89 L HN 0.819 nan 8.230 nan 0.000 0.434 90 Q N 1.967 121.788 119.800 0.035 0.000 2.651 90 Q HA -0.101 4.239 4.340 -0.001 0.000 0.224 90 Q C 0.436 176.499 176.000 0.105 0.000 1.094 90 Q CA -0.013 55.827 55.803 0.061 0.000 1.018 90 Q CB 0.849 29.620 28.738 0.056 0.000 1.292 90 Q HN 0.559 nan 8.270 nan 0.000 0.588 91 E N 0.731 120.991 120.200 0.101 0.000 2.152 91 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 91 E C 1.165 177.905 176.600 0.233 0.000 0.983 91 E CA 1.580 58.062 56.400 0.136 0.000 0.818 91 E CB 0.065 29.811 29.700 0.077 0.000 0.758 91 E HN 0.651 nan 8.360 nan 0.000 0.467 92 D N -1.940 118.541 120.400 0.135 0.000 2.224 92 D HA 0.027 4.667 4.640 -0.001 0.000 0.205 92 D C 1.445 177.699 176.300 -0.076 0.000 0.965 92 D CA 1.287 55.343 54.000 0.094 0.000 0.852 92 D CB 0.047 40.867 40.800 0.032 0.000 0.947 92 D HN 0.281 nan 8.370 nan 0.000 0.494 93 G N 0.047 108.738 108.800 -0.183 0.000 3.031 93 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.198 93 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.198 93 G C 0.098 174.819 174.900 -0.298 0.000 1.242 93 G CA -0.156 44.562 45.100 -0.637 0.000 0.878 93 G HN 0.481 nan 8.290 nan 0.000 0.493 94 N N 1.533 120.117 118.700 -0.195 0.000 2.301 94 N HA 0.242 4.982 4.740 -0.001 0.000 0.267 94 N C 0.262 175.696 175.510 -0.125 0.000 1.304 94 N CA 0.605 53.568 53.050 -0.144 0.000 0.851 94 N CB 0.812 39.244 38.487 -0.091 0.000 1.070 94 N HN 0.380 nan 8.380 nan 0.000 0.483 95 V N 5.120 124.929 119.914 -0.175 0.000 2.372 95 V HA 0.175 4.294 4.120 -0.001 0.000 0.261 95 V C 0.359 176.347 176.094 -0.177 0.000 1.055 95 V CA -0.491 61.706 62.300 -0.173 0.000 0.930 95 V CB 0.516 32.191 31.823 -0.246 0.000 1.031 95 V HN 0.366 nan 8.190 nan 0.000 0.479 96 V N 6.205 126.028 119.914 -0.152 0.000 2.975 96 V HA 0.569 4.689 4.120 -0.001 0.000 0.318 96 V C -0.050 175.858 176.094 -0.310 0.000 1.077 96 V CA -0.801 61.339 62.300 -0.267 0.000 1.000 96 V CB 2.432 34.032 31.823 -0.371 0.000 1.066 96 V HN 0.583 nan 8.190 nan 0.000 0.452 97 I N 1.439 121.756 120.570 -0.422 0.000 2.466 97 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 97 I C -1.544 174.339 176.117 -0.390 0.000 1.026 97 I CA -0.501 60.638 61.300 -0.268 0.000 1.078 97 I CB 1.897 39.804 38.000 -0.156 0.000 1.249 97 I HN 0.527 nan 8.210 nan 0.000 0.429 98 Y N 3.382 123.734 120.300 0.087 0.000 2.331 98 Y HA 0.463 5.013 4.550 -0.001 0.000 0.338 98 Y C 0.948 176.968 175.900 0.201 0.000 0.992 98 Y CA -0.715 57.449 58.100 0.106 0.000 1.121 98 Y CB 1.850 40.342 38.460 0.052 0.000 1.184 98 Y HN 0.575 nan 8.280 nan 0.000 0.469 99 G N 2.573 111.572 108.800 0.332 0.000 2.396 99 G HA2 0.352 4.312 3.960 -0.001 0.000 0.292 99 G HA3 0.352 4.312 3.960 -0.001 0.000 0.292 99 G C -0.197 174.737 174.900 0.056 0.000 1.106 99 G CA -0.142 45.163 45.100 0.341 0.000 1.055 99 G HN 0.740 nan 8.290 nan 0.000 0.424 100 S N 0.873 116.377 115.700 -0.328 0.000 3.525 100 S HA -0.211 4.258 4.470 -0.001 0.000 0.855 100 S C 0.356 174.883 174.600 -0.121 0.000 1.234 100 S CA 1.187 59.189 58.200 -0.330 0.000 0.819 100 S CB -0.288 62.759 63.200 -0.255 0.000 0.530 100 S HN 1.198 nan 8.310 nan 0.000 0.289 101 D N 1.158 121.485 120.400 -0.122 0.000 2.455 101 D HA 0.290 4.930 4.640 -0.001 0.000 0.241 101 D C 0.965 177.267 176.300 0.004 0.000 1.138 101 D CA -0.473 53.499 54.000 -0.046 0.000 0.877 101 D CB 0.322 41.083 40.800 -0.066 0.000 1.187 101 D HN 0.277 nan 8.370 nan 0.000 0.451 102 I N -0.090 120.518 120.570 0.064 0.000 3.616 102 I HA 0.275 4.444 4.170 -0.001 0.000 0.296 102 I C -0.199 176.047 176.117 0.215 0.000 1.226 102 I CA 0.134 61.497 61.300 0.106 0.000 1.394 102 I CB -0.708 37.349 38.000 0.096 0.000 1.171 102 I HN 0.659 nan 8.210 nan 0.000 0.442 103 W N 0.826 122.112 121.300 -0.023 0.000 3.275 103 W HA 0.472 5.131 4.660 -0.001 0.000 0.306 103 W C -1.233 175.278 176.519 -0.013 0.000 1.259 103 W CA -0.474 56.862 57.345 -0.015 0.000 1.194 103 W CB 0.998 30.450 29.460 -0.014 0.000 1.375 103 W HN -0.044 nan 8.180 nan 0.000 0.564 104 S N 0.461 115.699 115.700 -0.770 0.000 2.656 104 S HA 0.501 4.971 4.470 -0.001 0.000 0.273 104 S C -0.067 173.829 174.600 -1.173 0.000 1.168 104 S CA -0.123 57.627 58.200 -0.751 0.000 0.817 104 S CB 1.695 64.711 63.200 -0.306 0.000 1.146 104 S HN 0.768 nan 8.310 nan 0.000 0.475 105 T N -1.942 112.195 114.554 -0.695 0.000 3.044 105 T HA 0.253 4.602 4.350 -0.001 0.000 0.250 105 T C 0.363 174.901 174.700 -0.270 0.000 1.081 105 T CA 0.180 61.984 62.100 -0.494 0.000 1.040 105 T CB -0.782 67.920 68.868 -0.275 0.000 0.962 105 T HN 0.746 nan 8.240 nan 0.000 0.506 106 N N 2.148 120.745 118.700 -0.170 0.000 2.727 106 N HA -0.129 4.610 4.740 -0.001 0.000 0.249 106 N C -0.067 175.327 175.510 -0.193 0.000 1.048 106 N CA 1.308 54.349 53.050 -0.016 0.000 0.714 106 N CB -1.791 36.672 38.487 -0.040 0.000 0.959 106 N HN 0.828 nan 8.380 nan 0.000 0.544 107 T N -2.291 112.190 114.554 -0.121 0.000 3.256 107 T HA 0.319 4.669 4.350 -0.001 0.000 0.249 107 T C 0.446 175.084 174.700 -0.104 0.000 0.975 107 T CA -0.775 61.222 62.100 -0.172 0.000 1.011 107 T CB -0.562 68.245 68.868 -0.101 0.000 1.127 107 T HN 0.282 nan 8.240 nan 0.000 0.543 108 Y N -0.164 120.099 120.300 -0.061 0.000 2.298 108 Y HA 0.744 5.293 4.550 -0.001 0.000 0.329 108 Y C 0.456 176.334 175.900 -0.036 0.000 1.293 108 Y CA -1.505 56.566 58.100 -0.048 0.000 1.388 108 Y CB 0.691 39.122 38.460 -0.048 0.000 1.309 108 Y HN -0.153 nan 8.280 nan 0.000 0.544 109 K N 0.000 120.486 120.400 0.143 0.000 2.780 109 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 109 K CA 0.000 56.328 56.287 0.069 0.000 0.838 109 K CB 0.000 32.523 32.500 0.038 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543