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 1a6z_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.122 176.117 0.008 0.000 1.063 1 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 2 Q N 3.995 123.842 119.800 0.079 0.000 2.309 2 Q HA 0.770 5.111 4.340 0.001 0.000 0.264 2 Q C -1.233 174.884 176.000 0.195 0.000 1.008 2 Q CA -0.982 54.927 55.803 0.177 0.000 0.853 2 Q CB 2.266 31.100 28.738 0.160 0.000 1.314 2 Q HN 0.419 nan 8.270 nan 0.000 0.448 3 R N 0.443 121.118 120.500 0.292 0.000 2.575 3 R HA 0.358 4.699 4.340 0.001 0.000 0.293 3 R C -0.716 175.726 176.300 0.237 0.000 0.983 3 R CA -0.486 55.754 56.100 0.233 0.000 0.887 3 R CB 2.085 32.517 30.300 0.221 0.000 1.184 3 R HN 0.419 nan 8.270 nan 0.000 0.445 4 T N 3.807 118.453 114.554 0.154 0.000 2.913 4 T HA 0.333 4.684 4.350 0.001 0.000 0.297 4 T C -2.100 172.609 174.700 0.015 0.000 1.029 4 T CA -1.769 60.375 62.100 0.074 0.000 1.104 4 T CB 0.582 69.499 68.868 0.082 0.000 0.964 4 T HN 0.324 nan 8.240 nan 0.000 0.532 5 P HA 0.228 nan 4.420 nan 0.000 0.271 5 P C -1.058 176.229 177.300 -0.022 0.000 1.218 5 P CA -0.405 62.638 63.100 -0.094 0.000 0.780 5 P CB 0.599 32.025 31.700 -0.456 0.000 0.901 6 K N 2.780 123.201 120.400 0.035 0.000 2.130 6 K HA 0.525 4.846 4.320 0.001 0.000 0.268 6 K C -0.898 175.714 176.600 0.020 0.000 0.983 6 K CA -0.615 55.695 56.287 0.038 0.000 0.893 6 K CB 0.341 32.879 32.500 0.063 0.000 1.066 6 K HN 0.341 nan 8.250 nan 0.000 0.450 7 I N 3.446 124.041 120.570 0.042 0.000 2.436 7 I HA 0.266 4.436 4.170 0.001 0.000 0.289 7 I C -0.831 175.368 176.117 0.135 0.000 1.010 7 I CA -0.561 60.777 61.300 0.063 0.000 1.098 7 I CB 2.068 40.086 38.000 0.030 0.000 1.266 7 I HN 0.565 nan 8.210 nan 0.000 0.434 8 Q N 5.448 125.382 119.800 0.224 0.000 2.304 8 Q HA 0.630 4.970 4.340 0.001 0.000 0.270 8 Q C -1.109 175.141 176.000 0.416 0.000 1.035 8 Q CA -0.895 55.095 55.803 0.312 0.000 0.781 8 Q CB 3.429 32.371 28.738 0.339 0.000 1.261 8 Q HN 0.611 nan 8.270 nan 0.000 0.444 9 V N 0.477 120.615 119.914 0.374 0.000 2.495 9 V HA 0.863 4.984 4.120 0.001 0.000 0.298 9 V C -1.264 175.108 176.094 0.463 0.000 1.031 9 V CA -0.357 62.114 62.300 0.285 0.000 0.871 9 V CB 0.557 32.501 31.823 0.201 0.000 0.988 9 V HN 0.769 nan 8.190 nan 0.000 0.432 10 Y N 1.595 121.962 120.300 0.111 0.000 2.725 10 Y HA 0.880 5.431 4.550 0.001 0.000 0.333 10 Y C -0.272 175.613 175.900 -0.024 0.000 1.242 10 Y CA -0.781 57.420 58.100 0.168 0.000 1.059 10 Y CB 0.642 39.188 38.460 0.143 0.000 1.306 10 Y HN 0.834 nan 8.280 nan 0.000 0.454 11 S N 0.048 115.893 115.700 0.242 0.000 2.638 11 S HA 0.519 4.990 4.470 0.001 0.000 0.298 11 S C 0.606 175.280 174.600 0.122 0.000 1.111 11 S CA -0.777 57.465 58.200 0.070 0.000 1.027 11 S CB 2.431 65.788 63.200 0.261 0.000 1.064 11 S HN 0.852 nan 8.310 nan 0.000 0.525 12 R N 0.720 121.212 120.500 -0.013 0.000 2.070 12 R HA 0.011 4.351 4.340 0.001 0.000 0.233 12 R C 0.012 176.200 176.300 -0.187 0.000 1.137 12 R CA 1.698 57.692 56.100 -0.176 0.000 0.945 12 R CB -0.405 29.665 30.300 -0.383 0.000 0.845 12 R HN 0.897 nan 8.270 nan 0.000 0.430 13 H N -1.698 117.468 119.070 0.161 0.000 2.771 13 H HA 0.408 4.964 4.556 0.001 0.000 0.367 13 H C -2.404 173.021 175.328 0.162 0.000 1.172 13 H CA -2.880 53.246 56.048 0.131 0.000 1.186 13 H CB 1.252 31.071 29.762 0.095 0.000 1.790 13 H HN -0.045 nan 8.280 nan 0.000 0.556 14 P HA 0.056 nan 4.420 nan 0.000 0.264 14 P C -0.693 176.746 177.300 0.232 0.000 1.193 14 P CA -0.054 63.181 63.100 0.226 0.000 0.763 14 P CB 0.327 32.118 31.700 0.152 0.000 0.810 15 A N 3.432 126.424 122.820 0.286 0.000 2.524 15 A HA 0.113 4.434 4.320 0.001 0.000 0.250 15 A C 0.243 177.921 177.584 0.157 0.000 1.078 15 A CA 0.343 52.548 52.037 0.282 0.000 0.761 15 A CB -0.459 18.825 19.000 0.473 0.000 1.012 15 A HN 0.565 nan 8.150 nan 0.000 0.500 16 E N 2.559 122.822 120.200 0.105 0.000 2.279 16 E HA 0.134 4.485 4.350 0.001 0.000 0.252 16 E C -0.800 175.820 176.600 0.034 0.000 0.894 16 E CA -0.729 55.706 56.400 0.058 0.000 0.785 16 E CB 0.755 30.476 29.700 0.036 0.000 1.237 16 E HN 0.811 nan 8.360 nan 0.000 0.418 17 N N 1.742 120.469 118.700 0.045 0.000 2.225 17 N HA -0.118 4.623 4.740 0.001 0.000 0.257 17 N C 1.067 176.580 175.510 0.005 0.000 1.252 17 N CA 1.862 54.934 53.050 0.037 0.000 0.833 17 N CB 0.911 39.425 38.487 0.045 0.000 1.068 17 N HN 0.946 nan 8.380 nan 0.000 0.468 18 G N 1.073 109.866 108.800 -0.013 0.000 2.284 18 G HA2 -0.320 3.640 3.960 0.001 0.000 0.261 18 G HA3 -0.320 3.640 3.960 0.001 0.000 0.261 18 G C 0.219 175.086 174.900 -0.056 0.000 0.997 18 G CA 0.583 45.666 45.100 -0.028 0.000 0.621 18 G HN 0.521 nan 8.290 nan 0.000 0.534 19 K N 1.301 121.662 120.400 -0.064 0.000 2.201 19 K HA 0.633 4.953 4.320 0.001 0.000 0.278 19 K C 0.625 177.142 176.600 -0.139 0.000 1.027 19 K CA 0.215 56.459 56.287 -0.072 0.000 0.909 19 K CB 1.446 33.923 32.500 -0.038 0.000 1.062 19 K HN 0.212 nan 8.250 nan 0.000 0.465 20 S N 2.956 118.577 115.700 -0.132 0.000 2.563 20 S HA 0.101 4.572 4.470 0.001 0.000 0.284 20 S C -0.105 174.388 174.600 -0.178 0.000 1.331 20 S CA 0.034 58.114 58.200 -0.199 0.000 1.047 20 S CB 0.041 63.156 63.200 -0.143 0.000 0.859 20 S HN 0.694 nan 8.310 nan 0.000 0.514 21 N N 1.282 119.773 118.700 -0.348 0.000 3.522 21 N HA 0.486 5.227 4.740 0.001 0.000 0.328 21 N C -2.051 173.315 175.510 -0.240 0.000 1.623 21 N CA -0.447 52.482 53.050 -0.202 0.000 0.812 21 N CB 0.832 39.165 38.487 -0.257 0.000 2.008 21 N HN 0.526 nan 8.380 nan 0.000 0.601 22 F N 1.147 121.126 119.950 0.047 0.000 2.588 22 F HA 0.447 4.974 4.527 0.001 0.000 0.314 22 F C -0.632 175.140 175.800 -0.047 0.000 1.134 22 F CA -0.585 57.467 58.000 0.086 0.000 0.961 22 F CB 1.563 40.533 39.000 -0.051 0.000 1.239 22 F HN 0.210 nan 8.300 nan 0.000 0.448 23 L N 5.704 126.854 121.223 -0.123 0.000 2.282 23 L HA 0.541 4.881 4.340 0.001 0.000 0.288 23 L C -0.870 175.783 176.870 -0.363 0.000 1.033 23 L CA -0.178 54.274 54.840 -0.646 0.000 0.807 23 L CB 0.567 41.850 42.059 -1.293 0.000 1.209 23 L HN 0.524 nan 8.230 nan 0.000 0.423 24 N N 4.070 122.465 118.700 -0.509 0.000 2.314 24 N HA 0.422 5.163 4.740 0.001 0.000 0.304 24 N C -1.579 173.668 175.510 -0.439 0.000 1.073 24 N CA -0.573 52.180 53.050 -0.495 0.000 0.822 24 N CB 2.153 40.095 38.487 -0.909 0.000 1.280 24 N HN 0.529 nan 8.380 nan 0.000 0.489 25 c N 2.794 121.337 118.600 -0.095 0.000 2.383 25 c HA 0.373 4.944 4.570 0.001 0.000 0.330 25 c C -1.121 173.143 174.090 0.290 0.000 1.168 25 c CA -0.677 55.700 56.329 0.079 0.000 1.374 25 c CB -1.078 41.471 42.510 0.064 0.000 2.014 25 c HN 0.755 nan 8.230 nan 0.000 0.439 26 Y N 6.854 127.295 120.300 0.235 0.000 2.385 26 Y HA 0.582 5.132 4.550 0.001 0.000 0.341 26 Y C -0.057 175.997 175.900 0.257 0.000 0.965 26 Y CA -0.637 57.640 58.100 0.296 0.000 1.180 26 Y CB 1.145 39.830 38.460 0.374 0.000 1.139 26 Y HN 0.659 nan 8.280 nan 0.000 0.502 27 V N 3.616 123.495 119.914 -0.058 0.000 2.472 27 V HA 0.948 5.069 4.120 0.001 0.000 0.290 27 V C -0.363 175.686 176.094 -0.075 0.000 1.037 27 V CA -0.177 62.070 62.300 -0.089 0.000 0.908 27 V CB 0.854 32.606 31.823 -0.118 0.000 0.985 27 V HN 0.852 nan 8.190 nan 0.000 0.454 28 S N 1.490 117.225 115.700 0.059 0.000 2.643 28 S HA 0.787 5.258 4.470 0.001 0.000 0.270 28 S C 0.613 175.381 174.600 0.280 0.000 1.166 28 S CA 0.099 58.394 58.200 0.159 0.000 0.815 28 S CB 1.002 64.068 63.200 -0.224 0.000 1.139 28 S HN 2.624 nan 8.310 nan 0.000 0.472 29 G N 0.350 109.248 108.800 0.164 0.000 2.187 29 G HA2 -0.199 3.762 3.960 0.001 0.000 0.261 29 G HA3 -0.199 3.762 3.960 0.001 0.000 0.261 29 G C -0.191 174.835 174.900 0.209 0.000 1.000 29 G CA 0.861 46.046 45.100 0.143 0.000 0.718 29 G HN 1.705 nan 8.290 nan 0.000 0.519 30 F N -1.473 118.533 119.950 0.093 0.000 2.497 30 F HA 0.914 5.441 4.527 0.001 0.000 0.331 30 F C 0.016 175.995 175.800 0.298 0.000 1.060 30 F CA -1.979 56.051 58.000 0.051 0.000 0.989 30 F CB 1.329 40.174 39.000 -0.258 0.000 1.245 30 F HN 0.211 nan 8.300 nan 0.000 0.486 31 H N 0.628 119.964 119.070 0.442 0.000 3.151 31 H HA 0.327 4.884 4.556 0.001 0.000 0.333 31 H C -2.923 172.678 175.328 0.455 0.000 1.093 31 H CA -1.544 54.779 56.048 0.458 0.000 1.342 31 H CB 2.478 32.413 29.762 0.289 0.000 1.983 31 H HN 0.506 nan 8.280 nan 0.000 0.503 32 P HA 0.011 nan 4.420 nan 0.000 0.282 32 P C 0.427 177.745 177.300 0.030 0.000 1.286 32 P CA -0.060 63.116 63.100 0.127 0.000 0.777 32 P CB 0.733 32.492 31.700 0.099 0.000 1.184 33 S N -2.634 112.756 115.700 -0.517 0.000 2.489 33 S HA -0.026 4.444 4.470 0.001 0.000 0.228 33 S C 0.578 175.136 174.600 -0.071 0.000 0.995 33 S CA 0.287 58.098 58.200 -0.648 0.000 0.934 33 S CB -0.833 61.444 63.200 -1.538 0.000 0.771 33 S HN 0.334 nan 8.310 nan 0.000 0.522 34 D N 1.893 122.261 120.400 -0.054 0.000 2.389 34 D HA 0.386 5.027 4.640 0.001 0.000 0.263 34 D C -0.568 175.780 176.300 0.081 0.000 1.255 34 D CA 0.561 54.553 54.000 -0.013 0.000 0.914 34 D CB 0.323 41.091 40.800 -0.054 0.000 1.116 34 D HN 0.429 nan 8.370 nan 0.000 0.502 35 I N 1.382 121.986 120.570 0.056 0.000 2.913 35 I HA 0.253 4.424 4.170 0.001 0.000 0.302 35 I C -1.363 174.727 176.117 -0.046 0.000 1.246 35 I CA -0.834 60.464 61.300 -0.003 0.000 1.010 35 I CB 2.053 39.920 38.000 -0.222 0.000 1.259 35 I HN 0.206 nan 8.210 nan 0.000 0.434 36 E N 6.245 126.390 120.200 -0.091 0.000 2.218 36 E HA 0.642 4.993 4.350 0.001 0.000 0.263 36 E C -1.930 174.544 176.600 -0.211 0.000 0.879 36 E CA -0.762 55.572 56.400 -0.111 0.000 0.762 36 E CB 2.286 31.942 29.700 -0.072 0.000 1.166 36 E HN 0.277 nan 8.360 nan 0.000 0.415 37 V N 2.869 122.560 119.914 -0.371 0.000 2.540 37 V HA 0.423 4.543 4.120 0.001 0.000 0.302 37 V C -0.781 175.012 176.094 -0.503 0.000 1.035 37 V CA -0.767 61.204 62.300 -0.548 0.000 0.873 37 V CB 1.850 33.063 31.823 -1.015 0.000 0.992 37 V HN 0.787 nan 8.190 nan 0.000 0.428 38 D N 3.351 123.570 120.400 -0.302 0.000 2.738 38 D HA 0.539 5.179 4.640 0.001 0.000 0.237 38 D C -0.863 175.356 176.300 -0.135 0.000 1.123 38 D CA -0.319 53.568 54.000 -0.188 0.000 0.856 38 D CB 2.796 43.529 40.800 -0.112 0.000 1.552 38 D HN 0.288 nan 8.370 nan 0.000 0.480 39 L N 2.215 123.384 121.223 -0.091 0.000 2.295 39 L HA 0.388 4.729 4.340 0.001 0.000 0.285 39 L C -0.759 176.100 176.870 -0.019 0.000 1.035 39 L CA -0.828 53.977 54.840 -0.058 0.000 0.806 39 L CB 1.083 43.101 42.059 -0.068 0.000 1.214 39 L HN 0.088 nan 8.230 nan 0.000 0.426 40 L N 3.948 125.179 121.223 0.013 0.000 2.329 40 L HA 0.405 4.745 4.340 0.001 0.000 0.279 40 L C -0.036 176.863 176.870 0.048 0.000 1.014 40 L CA -0.278 54.574 54.840 0.021 0.000 0.814 40 L CB 1.517 43.578 42.059 0.004 0.000 1.257 40 L HN 0.430 nan 8.230 nan 0.000 0.424 41 K N 3.408 123.795 120.400 -0.021 0.000 2.540 41 K HA 0.332 4.653 4.320 0.001 0.000 0.218 41 K C -0.429 176.058 176.600 -0.188 0.000 1.017 41 K CA -0.178 55.993 56.287 -0.193 0.000 1.029 41 K CB -0.030 32.432 32.500 -0.064 0.000 1.348 41 K HN 0.591 nan 8.250 nan 0.000 0.508 42 N N 2.678 121.262 118.700 -0.195 0.000 2.816 42 N HA -0.170 4.570 4.740 0.001 0.000 0.247 42 N C 0.481 175.952 175.510 -0.064 0.000 1.100 42 N CA 1.276 54.255 53.050 -0.119 0.000 0.687 42 N CB -1.123 37.294 38.487 -0.117 0.000 1.003 42 N HN 1.035 nan 8.380 nan 0.000 0.554 43 G N -0.796 107.975 108.800 -0.048 0.000 2.284 43 G HA2 -0.325 3.635 3.960 0.001 0.000 0.247 43 G HA3 -0.325 3.635 3.960 0.001 0.000 0.247 43 G C -0.185 174.700 174.900 -0.026 0.000 1.012 43 G CA 0.534 45.617 45.100 -0.029 0.000 0.618 43 G HN 0.399 nan 8.290 nan 0.000 0.521 44 E N 1.813 121.995 120.200 -0.031 0.000 2.217 44 E HA 0.372 4.722 4.350 0.001 0.000 0.279 44 E C 0.937 177.528 176.600 -0.015 0.000 1.068 44 E CA -0.397 55.990 56.400 -0.021 0.000 0.882 44 E CB 0.658 30.346 29.700 -0.020 0.000 1.039 44 E HN 0.779 nan 8.360 nan 0.000 0.418 45 R N 2.373 122.864 120.500 -0.015 0.000 2.502 45 R HA 0.109 4.449 4.340 0.001 0.000 0.292 45 R C -0.107 176.189 176.300 -0.007 0.000 0.998 45 R CA 0.171 56.261 56.100 -0.016 0.000 1.056 45 R CB -0.334 29.953 30.300 -0.022 0.000 0.939 45 R HN 0.345 nan 8.270 nan 0.000 0.411 46 I N 2.459 123.027 120.570 -0.002 0.000 2.474 46 I HA 0.122 4.292 4.170 0.001 0.000 0.287 46 I C 0.718 176.833 176.117 -0.004 0.000 1.048 46 I CA -0.108 61.196 61.300 0.007 0.000 1.383 46 I CB 1.122 39.132 38.000 0.016 0.000 1.412 46 I HN 0.702 nan 8.210 nan 0.000 0.531 47 E N 3.295 123.494 120.200 -0.002 0.000 2.254 47 E HA 0.560 4.910 4.350 0.001 0.000 0.258 47 E C -0.037 176.554 176.600 -0.015 0.000 1.033 47 E CA -0.276 56.119 56.400 -0.008 0.000 0.893 47 E CB 1.145 30.841 29.700 -0.006 0.000 1.204 47 E HN 0.469 nan 8.360 nan 0.000 0.425 48 K N -0.761 119.624 120.400 -0.026 0.000 3.181 48 K HA -0.102 4.219 4.320 0.001 0.000 0.269 48 K C -0.924 175.638 176.600 -0.063 0.000 1.097 48 K CA 0.871 57.133 56.287 -0.042 0.000 0.783 48 K CB -2.807 29.676 32.500 -0.028 0.000 1.267 48 K HN 0.177 nan 8.250 nan 0.000 0.484 49 V N 1.605 121.478 119.914 -0.070 0.000 2.435 49 V HA 0.467 4.588 4.120 0.001 0.000 0.290 49 V C 0.650 176.622 176.094 -0.204 0.000 1.030 49 V CA -0.984 61.263 62.300 -0.089 0.000 0.881 49 V CB 1.746 33.576 31.823 0.012 0.000 0.983 49 V HN 0.628 nan 8.190 nan 0.000 0.445 50 E N 3.906 123.851 120.200 -0.424 0.000 2.250 50 E HA 0.553 4.904 4.350 0.001 0.000 0.265 50 E C -0.855 175.328 176.600 -0.694 0.000 1.033 50 E CA -0.603 55.381 56.400 -0.693 0.000 0.888 50 E CB 1.779 30.869 29.700 -1.015 0.000 1.151 50 E HN 0.935 nan 8.360 nan 0.000 0.412 51 H N -2.044 116.745 119.070 -0.468 0.000 2.996 51 H HA 0.355 4.912 4.556 0.001 0.000 0.368 51 H C -0.542 174.724 175.328 -0.103 0.000 1.185 51 H CA -0.960 54.816 56.048 -0.452 0.000 1.160 51 H CB 1.385 30.497 29.762 -1.083 0.000 1.820 51 H HN 0.561 nan 8.280 nan 0.000 0.547 52 S N 2.030 117.864 115.700 0.224 0.000 2.625 52 S HA 0.059 4.529 4.470 0.001 0.000 0.258 52 S C -0.086 174.566 174.600 0.086 0.000 1.256 52 S CA -0.604 57.705 58.200 0.183 0.000 0.983 52 S CB 0.522 63.819 63.200 0.162 0.000 1.032 52 S HN 0.677 nan 8.310 nan 0.000 0.572 53 D N 0.691 121.119 120.400 0.046 0.000 2.210 53 D HA 0.300 4.940 4.640 0.001 0.000 0.249 53 D C -0.113 176.142 176.300 -0.074 0.000 1.062 53 D CA -0.452 53.536 54.000 -0.020 0.000 0.891 53 D CB 1.090 41.886 40.800 -0.006 0.000 1.186 53 D HN 0.443 nan 8.370 nan 0.000 0.432 54 L N 1.739 122.903 121.223 -0.099 0.000 2.540 54 L HA 0.114 4.455 4.340 0.001 0.000 0.276 54 L C 0.125 176.920 176.870 -0.125 0.000 1.212 54 L CA 1.043 55.830 54.840 -0.089 0.000 0.893 54 L CB 0.411 42.432 42.059 -0.063 0.000 1.138 54 L HN 0.282 nan 8.230 nan 0.000 0.491 55 S N 3.413 118.925 115.700 -0.314 0.000 2.794 55 S HA 0.879 5.350 4.470 0.001 0.000 0.299 55 S C -1.257 173.055 174.600 -0.480 0.000 1.179 55 S CA -0.376 57.517 58.200 -0.512 0.000 0.838 55 S CB 0.945 63.655 63.200 -0.817 0.000 1.206 55 S HN 0.604 nan 8.310 nan 0.000 0.523 56 F N -0.349 119.367 119.950 -0.389 0.000 2.645 56 F HA 0.847 5.375 4.527 0.001 0.000 0.310 56 F C -0.393 175.414 175.800 0.012 0.000 1.102 56 F CA -0.880 56.963 58.000 -0.262 0.000 0.952 56 F CB 0.786 39.450 39.000 -0.560 0.000 1.326 56 F HN 0.417 nan 8.300 nan 0.000 0.456 57 S N 0.732 116.623 115.700 0.318 0.000 2.719 57 S HA 0.346 4.816 4.470 0.001 0.000 0.285 57 S C 0.977 175.576 174.600 -0.001 0.000 1.137 57 S CA -0.811 57.479 58.200 0.151 0.000 1.012 57 S CB 1.416 64.673 63.200 0.094 0.000 1.134 57 S HN 0.849 nan 8.310 nan 0.000 0.544 58 K N 1.029 121.350 120.400 -0.132 0.000 2.089 58 K HA -0.226 4.095 4.320 0.001 0.000 0.210 58 K C 0.947 177.234 176.600 -0.523 0.000 1.048 58 K CA 2.100 58.199 56.287 -0.312 0.000 0.926 58 K CB -0.517 31.862 32.500 -0.202 0.000 0.714 58 K HN 0.754 nan 8.250 nan 0.000 0.448 59 D N -1.808 118.416 120.400 -0.293 0.000 2.338 59 D HA -0.137 4.503 4.640 0.001 0.000 0.239 59 D C -0.152 176.074 176.300 -0.124 0.000 1.095 59 D CA 0.213 54.078 54.000 -0.225 0.000 0.888 59 D CB -0.712 40.054 40.800 -0.057 0.000 0.899 59 D HN 0.509 nan 8.370 nan 0.000 0.525 60 W N -0.072 121.175 121.300 -0.089 0.000 2.062 60 W HA -0.302 4.359 4.660 0.001 0.000 0.257 60 W C 0.514 176.832 176.519 -0.336 0.000 1.024 60 W CA 0.453 57.606 57.345 -0.320 0.000 0.471 60 W CB -2.466 26.796 29.460 -0.331 0.000 2.039 60 W HN 0.219 nan 8.180 nan 0.000 1.321 61 S N 0.506 116.213 115.700 0.012 0.000 2.585 61 S HA 0.614 5.084 4.470 0.001 0.000 0.273 61 S C -0.237 174.239 174.600 -0.207 0.000 1.339 61 S CA -0.543 57.647 58.200 -0.016 0.000 1.028 61 S CB 0.883 64.122 63.200 0.064 0.000 0.906 61 S HN 0.080 nan 8.310 nan 0.000 0.528 62 F N 1.314 121.047 119.950 -0.363 0.000 2.403 62 F HA 0.592 5.120 4.527 0.001 0.000 0.326 62 F C -0.001 175.423 175.800 -0.627 0.000 1.081 62 F CA -0.708 56.938 58.000 -0.589 0.000 1.041 62 F CB 1.205 39.620 39.000 -0.975 0.000 1.234 62 F HN 0.754 nan 8.300 nan 0.000 0.503 63 Y N 0.992 121.237 120.300 -0.091 0.000 2.470 63 Y HA 0.786 5.337 4.550 0.001 0.000 0.341 63 Y C -2.218 173.800 175.900 0.197 0.000 1.021 63 Y CA -1.711 56.415 58.100 0.043 0.000 1.025 63 Y CB 1.147 39.630 38.460 0.039 0.000 1.266 63 Y HN 0.528 nan 8.280 nan 0.000 0.448 64 L N 4.449 125.927 121.223 0.425 0.000 2.422 64 L HA 0.705 5.046 4.340 0.001 0.000 0.264 64 L C -1.949 175.185 176.870 0.440 0.000 0.984 64 L CA -0.955 54.098 54.840 0.354 0.000 0.819 64 L CB 2.255 44.518 42.059 0.341 0.000 1.330 64 L HN 0.869 nan 8.230 nan 0.000 0.410 65 L N 4.143 125.601 121.223 0.391 0.000 2.322 65 L HA 0.609 4.949 4.340 0.001 0.000 0.281 65 L C -1.753 175.287 176.870 0.283 0.000 1.014 65 L CA -0.013 55.093 54.840 0.442 0.000 0.815 65 L CB 1.441 43.719 42.059 0.366 0.000 1.247 65 L HN 0.537 nan 8.230 nan 0.000 0.421 66 Y N 5.304 125.789 120.300 0.308 0.000 2.376 66 Y HA 0.634 5.184 4.550 0.001 0.000 0.340 66 Y C -0.934 175.104 175.900 0.231 0.000 0.965 66 Y CA -0.230 58.011 58.100 0.234 0.000 1.078 66 Y CB 1.668 40.195 38.460 0.112 0.000 1.193 66 Y HN 0.601 nan 8.280 nan 0.000 0.452 67 Y N -0.578 119.772 120.300 0.083 0.000 2.581 67 Y HA 0.872 5.423 4.550 0.001 0.000 0.337 67 Y C -1.325 174.627 175.900 0.087 0.000 1.108 67 Y CA -1.577 56.532 58.100 0.016 0.000 1.033 67 Y CB 1.304 39.724 38.460 -0.067 0.000 1.318 67 Y HN 0.433 nan 8.280 nan 0.000 0.459 68 T N 0.482 115.150 114.554 0.189 0.000 2.916 68 T HA 0.368 4.718 4.350 0.001 0.000 0.305 68 T C -1.130 173.670 174.700 0.166 0.000 1.119 68 T CA -0.955 61.217 62.100 0.121 0.000 1.008 68 T CB 2.362 71.202 68.868 -0.047 0.000 1.129 68 T HN 0.826 nan 8.240 nan 0.000 0.480 69 E N 1.431 121.582 120.200 -0.081 0.000 2.366 69 E HA 0.546 4.896 4.350 0.001 0.000 0.266 69 E C -0.998 175.521 176.600 -0.136 0.000 1.051 69 E CA -0.556 55.464 56.400 -0.634 0.000 0.884 69 E CB 0.459 29.803 29.700 -0.593 0.000 1.006 69 E HN 0.571 nan 8.360 nan 0.000 0.417 70 F N -0.172 119.516 119.950 -0.437 0.000 2.769 70 F HA 0.388 4.915 4.527 0.001 0.000 0.313 70 F C -1.807 173.862 175.800 -0.218 0.000 1.146 70 F CA -0.940 56.895 58.000 -0.276 0.000 0.934 70 F CB 1.175 39.977 39.000 -0.330 0.000 1.283 70 F HN 0.165 nan 8.300 nan 0.000 0.443 71 T N 4.401 118.688 114.554 -0.445 0.000 2.833 71 T HA 0.545 4.896 4.350 0.001 0.000 0.297 71 T C -2.780 171.752 174.700 -0.281 0.000 1.015 71 T CA -1.108 60.706 62.100 -0.477 0.000 0.963 71 T CB 1.576 70.328 68.868 -0.194 0.000 0.955 71 T HN 0.540 nan 8.240 nan 0.000 0.449 72 P HA 0.437 nan 4.420 nan 0.000 0.276 72 P C -0.184 177.214 177.300 0.163 0.000 1.261 72 P CA -0.249 62.950 63.100 0.164 0.000 0.800 72 P CB 0.962 32.840 31.700 0.298 0.000 1.066 73 T N -2.929 111.772 114.554 0.246 0.000 2.654 73 T HA 0.325 4.675 4.350 0.001 0.000 0.289 73 T C 0.644 175.430 174.700 0.144 0.000 1.062 73 T CA -0.341 61.846 62.100 0.145 0.000 1.041 73 T CB 1.136 70.072 68.868 0.113 0.000 1.417 73 T HN 0.159 nan 8.240 nan 0.000 0.510 74 E N 0.062 120.315 120.200 0.089 0.000 2.250 74 E HA 0.212 4.562 4.350 0.001 0.000 0.192 74 E C 2.347 178.980 176.600 0.055 0.000 0.986 74 E CA 1.447 57.886 56.400 0.066 0.000 0.849 74 E CB -0.363 29.360 29.700 0.040 0.000 0.797 74 E HN 0.764 nan 8.360 nan 0.000 0.482 75 K N 0.780 121.211 120.400 0.051 0.000 2.228 75 K HA 0.004 4.324 4.320 0.001 0.000 0.202 75 K C 0.594 177.205 176.600 0.017 0.000 1.051 75 K CA 0.895 57.199 56.287 0.028 0.000 0.960 75 K CB -0.467 32.045 32.500 0.020 0.000 0.743 75 K HN 0.019 nan 8.250 nan 0.000 0.458 76 D N 1.731 122.159 120.400 0.047 0.000 2.390 76 D HA 0.175 4.816 4.640 0.001 0.000 0.249 76 D C -0.436 175.843 176.300 -0.035 0.000 1.144 76 D CA 0.147 54.134 54.000 -0.023 0.000 0.880 76 D CB 1.053 41.909 40.800 0.093 0.000 1.182 76 D HN 0.329 nan 8.370 nan 0.000 0.451 77 E N 1.883 121.947 120.200 -0.226 0.000 2.222 77 E HA 0.348 4.699 4.350 0.001 0.000 0.267 77 E C -0.807 175.623 176.600 -0.283 0.000 0.884 77 E CA -0.668 55.671 56.400 -0.101 0.000 0.764 77 E CB 1.667 31.334 29.700 -0.054 0.000 1.169 77 E HN 0.348 nan 8.360 nan 0.000 0.413 78 Y N -0.017 120.434 120.300 0.252 0.000 2.499 78 Y HA 0.710 5.261 4.550 0.001 0.000 0.347 78 Y C 0.183 176.186 175.900 0.172 0.000 0.987 78 Y CA -0.772 57.429 58.100 0.168 0.000 1.044 78 Y CB 2.331 40.844 38.460 0.089 0.000 1.245 78 Y HN 0.626 nan 8.280 nan 0.000 0.461 79 A N 0.388 123.345 122.820 0.228 0.000 2.588 79 A HA 0.730 5.051 4.320 0.001 0.000 0.290 79 A C -1.901 175.726 177.584 0.072 0.000 1.136 79 A CA -0.752 51.377 52.037 0.152 0.000 0.681 79 A CB 1.201 20.260 19.000 0.100 0.000 1.282 79 A HN 0.831 nan 8.150 nan 0.000 0.421 80 c N 0.321 118.949 118.600 0.047 0.000 2.408 80 c HA 0.838 5.408 4.570 0.001 0.000 0.321 80 c C -0.163 173.914 174.090 -0.021 0.000 1.245 80 c CA -0.461 55.865 56.329 -0.006 0.000 1.523 80 c CB 0.669 43.179 42.510 0.001 0.000 2.178 80 c HN 0.862 nan 8.230 nan 0.000 0.488 81 R N 4.529 124.994 120.500 -0.059 0.000 2.393 81 R HA 0.759 5.099 4.340 0.001 0.000 0.315 81 R C -1.643 174.596 176.300 -0.102 0.000 0.952 81 R CA -0.291 55.771 56.100 -0.062 0.000 0.842 81 R CB 1.301 31.568 30.300 -0.055 0.000 1.163 81 R HN 0.668 nan 8.270 nan 0.000 0.450 82 V N 4.151 124.011 119.914 -0.089 0.000 2.540 82 V HA 0.431 4.552 4.120 0.001 0.000 0.302 82 V C -0.616 175.427 176.094 -0.084 0.000 1.035 82 V CA -1.008 61.219 62.300 -0.120 0.000 0.873 82 V CB 1.861 33.599 31.823 -0.142 0.000 0.992 82 V HN 0.712 nan 8.190 nan 0.000 0.428 83 N N 2.154 120.804 118.700 -0.083 0.000 2.238 83 N HA 0.524 5.265 4.740 0.001 0.000 0.302 83 N C -1.375 174.143 175.510 0.012 0.000 1.072 83 N CA -0.432 52.598 53.050 -0.034 0.000 0.792 83 N CB 1.924 40.389 38.487 -0.037 0.000 1.425 83 N HN 0.952 nan 8.380 nan 0.000 0.478 84 H N 1.086 120.102 119.070 -0.090 0.000 3.008 84 H HA 0.183 4.739 4.556 0.001 0.000 0.354 84 H C 0.649 175.960 175.328 -0.029 0.000 1.252 84 H CA -0.463 55.538 56.048 -0.078 0.000 1.117 84 H CB 1.786 31.486 29.762 -0.103 0.000 1.857 84 H HN 0.272 nan 8.280 nan 0.000 0.547 85 V N 1.713 121.303 119.914 -0.539 0.000 2.568 85 V HA -0.178 3.942 4.120 0.001 0.000 0.253 85 V C 1.825 177.847 176.094 -0.120 0.000 1.072 85 V CA 2.743 64.862 62.300 -0.302 0.000 1.084 85 V CB -1.183 30.447 31.823 -0.323 0.000 0.676 85 V HN 0.833 nan 8.190 nan 0.000 0.469 86 T N -1.512 113.053 114.554 0.017 0.000 3.118 86 T HA 0.245 4.596 4.350 0.001 0.000 0.260 86 T C 0.519 175.288 174.700 0.115 0.000 1.139 86 T CA 0.332 62.527 62.100 0.157 0.000 1.085 86 T CB -0.664 68.392 68.868 0.313 0.000 0.934 86 T HN 0.503 nan 8.240 nan 0.000 0.518 87 L N 1.458 122.735 121.223 0.091 0.000 2.322 87 L HA 0.432 4.773 4.340 0.001 0.000 0.281 87 L C 1.238 178.121 176.870 0.023 0.000 1.014 87 L CA -0.877 53.996 54.840 0.054 0.000 0.815 87 L CB 1.972 44.062 42.059 0.052 0.000 1.247 87 L HN 0.024 nan 8.230 nan 0.000 0.421 88 S N 1.840 117.551 115.700 0.017 0.000 2.354 88 S HA -0.168 4.303 4.470 0.001 0.000 0.219 88 S C 0.327 174.928 174.600 0.001 0.000 1.035 88 S CA 1.148 59.352 58.200 0.007 0.000 1.037 88 S CB -0.210 62.995 63.200 0.008 0.000 0.956 88 S HN 0.705 nan 8.310 nan 0.000 0.428 89 Q N 0.456 120.257 119.800 0.002 0.000 2.445 89 Q HA 0.602 4.943 4.340 0.001 0.000 0.281 89 Q C -3.148 172.848 176.000 -0.005 0.000 1.101 89 Q CA -2.464 53.337 55.803 -0.004 0.000 0.833 89 Q CB -0.388 28.348 28.738 -0.004 0.000 1.416 89 Q HN -0.026 nan 8.270 nan 0.000 0.451 90 P HA -0.005 nan 4.420 nan 0.000 0.265 90 P C -1.091 176.201 177.300 -0.014 0.000 1.187 90 P CA -0.114 62.975 63.100 -0.019 0.000 0.766 90 P CB 0.424 32.108 31.700 -0.026 0.000 0.820 91 K N 2.843 123.232 120.400 -0.018 0.000 2.138 91 K HA 0.566 4.887 4.320 0.001 0.000 0.263 91 K C -0.966 175.627 176.600 -0.012 0.000 0.965 91 K CA -0.520 55.762 56.287 -0.010 0.000 0.868 91 K CB 0.495 32.990 32.500 -0.008 0.000 1.083 91 K HN 0.303 nan 8.250 nan 0.000 0.443 92 I N 4.113 124.684 120.570 0.001 0.000 2.436 92 I HA 0.269 4.439 4.170 0.001 0.000 0.289 92 I C -1.220 174.913 176.117 0.027 0.000 1.010 92 I CA -0.888 60.417 61.300 0.008 0.000 1.098 92 I CB 2.112 40.118 38.000 0.009 0.000 1.266 92 I HN 0.303 nan 8.210 nan 0.000 0.434 93 V N 6.517 126.456 119.914 0.041 0.000 2.448 93 V HA 0.392 4.512 4.120 0.001 0.000 0.295 93 V C -0.041 176.113 176.094 0.100 0.000 1.025 93 V CA -1.025 61.316 62.300 0.068 0.000 0.859 93 V CB 1.512 33.383 31.823 0.079 0.000 0.988 93 V HN 0.594 nan 8.190 nan 0.000 0.431 94 K N 2.981 123.445 120.400 0.106 0.000 2.202 94 K HA 0.237 4.557 4.320 0.001 0.000 0.264 94 K C -0.613 176.125 176.600 0.229 0.000 1.010 94 K CA -0.430 55.944 56.287 0.144 0.000 0.940 94 K CB 1.110 33.666 32.500 0.093 0.000 0.983 94 K HN 0.691 nan 8.250 nan 0.000 0.475 95 W N 4.490 125.840 121.300 0.084 0.000 2.388 95 W HA 0.054 4.715 4.660 0.001 0.000 0.308 95 W C -0.497 176.087 176.519 0.108 0.000 1.263 95 W CA -0.649 56.755 57.345 0.099 0.000 1.286 95 W CB 0.245 29.769 29.460 0.107 0.000 1.294 95 W HN 0.457 nan 8.180 nan 0.000 0.493 96 D N 5.524 125.824 120.400 -0.166 0.000 2.336 96 D HA 0.059 4.700 4.640 0.001 0.000 0.249 96 D C 1.335 177.196 176.300 -0.732 0.000 1.213 96 D CA 0.009 53.819 54.000 -0.316 0.000 0.870 96 D CB 0.804 41.556 40.800 -0.081 0.000 1.076 96 D HN 0.622 nan 8.370 nan 0.000 0.483 97 R N 2.481 122.440 120.500 -0.902 0.000 2.261 97 R HA -0.138 4.202 4.340 0.001 0.000 0.236 97 R C 0.698 176.801 176.300 -0.328 0.000 1.141 97 R CA 1.086 56.615 56.100 -0.951 0.000 1.001 97 R CB 0.264 30.201 30.300 -0.604 0.000 0.866 97 R HN 0.508 nan 8.270 nan 0.000 0.468 98 D N -0.523 119.765 120.400 -0.186 0.000 2.355 98 D HA -0.012 4.629 4.640 0.001 0.000 0.218 98 D C 0.494 176.832 176.300 0.063 0.000 1.004 98 D CA 0.714 54.695 54.000 -0.032 0.000 0.880 98 D CB 0.298 41.080 40.800 -0.030 0.000 0.911 98 D HN 0.214 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.674 119.600 0.124 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.454 55.300 0.257 0.000 0.988 99 M CB 0.000 32.752 32.600 0.254 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411