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 1n2r_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 0.000 176.147 176.117 0.051 0.000 1.063 1 I CA 0.000 61.303 61.300 0.006 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 1.982 121.837 119.800 0.090 0.000 2.397 2 Q HA 0.680 5.021 4.340 0.001 0.000 0.275 2 Q C -1.399 174.711 176.000 0.184 0.000 1.090 2 Q CA -0.793 55.117 55.803 0.179 0.000 0.809 2 Q CB 3.334 32.178 28.738 0.176 0.000 1.362 2 Q HN 0.288 nan 8.270 nan 0.000 0.431 3 R N 0.834 121.493 120.500 0.265 0.000 2.513 3 R HA 0.392 4.732 4.340 0.001 0.000 0.301 3 R C -0.649 175.765 176.300 0.190 0.000 0.968 3 R CA -0.611 55.609 56.100 0.200 0.000 0.872 3 R CB 2.224 32.629 30.300 0.175 0.000 1.177 3 R HN 0.476 nan 8.270 nan 0.000 0.444 4 T N 4.081 118.709 114.554 0.124 0.000 2.913 4 T HA 0.240 4.591 4.350 0.001 0.000 0.297 4 T C -2.040 172.666 174.700 0.010 0.000 1.029 4 T CA -1.414 60.714 62.100 0.046 0.000 1.104 4 T CB 0.673 69.583 68.868 0.071 0.000 0.964 4 T HN 0.340 nan 8.240 nan 0.000 0.532 5 P HA 0.260 nan 4.420 nan 0.000 0.275 5 P C -0.890 176.424 177.300 0.023 0.000 1.228 5 P CA -0.401 62.698 63.100 -0.003 0.000 0.786 5 P CB 0.732 32.289 31.700 -0.238 0.000 0.927 6 K N 2.368 122.809 120.400 0.068 0.000 2.118 6 K HA 0.579 4.900 4.320 0.001 0.000 0.267 6 K C -0.043 176.588 176.600 0.050 0.000 0.991 6 K CA -0.623 55.698 56.287 0.058 0.000 0.916 6 K CB 0.850 33.392 32.500 0.069 0.000 1.041 6 K HN 0.449 nan 8.250 nan 0.000 0.455 7 I N 2.144 122.756 120.570 0.069 0.000 2.533 7 I HA 0.225 4.395 4.170 0.001 0.000 0.290 7 I C -0.759 175.455 176.117 0.162 0.000 1.056 7 I CA -0.741 60.615 61.300 0.094 0.000 1.057 7 I CB 2.033 40.067 38.000 0.057 0.000 1.240 7 I HN 0.407 nan 8.210 nan 0.000 0.423 8 Q N 5.178 125.134 119.800 0.261 0.000 2.304 8 Q HA 0.612 4.952 4.340 0.001 0.000 0.270 8 Q C -1.447 174.838 176.000 0.474 0.000 1.035 8 Q CA -0.801 55.213 55.803 0.351 0.000 0.781 8 Q CB 3.654 32.606 28.738 0.358 0.000 1.261 8 Q HN 0.408 nan 8.270 nan 0.000 0.444 9 V N 3.763 123.939 119.914 0.436 0.000 2.448 9 V HA 0.629 4.750 4.120 0.001 0.000 0.295 9 V C -1.004 175.429 176.094 0.564 0.000 1.025 9 V CA -0.644 61.866 62.300 0.351 0.000 0.859 9 V CB 0.375 32.359 31.823 0.269 0.000 0.988 9 V HN 0.757 nan 8.190 nan 0.000 0.431 10 Y N 1.599 122.015 120.300 0.194 0.000 2.788 10 Y HA 0.794 5.345 4.550 0.001 0.000 0.335 10 Y C -0.319 175.611 175.900 0.050 0.000 1.287 10 Y CA -1.349 56.921 58.100 0.284 0.000 1.068 10 Y CB 0.900 39.495 38.460 0.225 0.000 1.340 10 Y HN 0.535 nan 8.280 nan 0.000 0.449 11 S N 0.368 116.244 115.700 0.295 0.000 2.638 11 S HA 0.484 4.955 4.470 0.001 0.000 0.298 11 S C 0.657 175.360 174.600 0.171 0.000 1.111 11 S CA -0.629 57.647 58.200 0.128 0.000 1.027 11 S CB 2.336 65.725 63.200 0.314 0.000 1.064 11 S HN 0.986 nan 8.310 nan 0.000 0.525 12 R N 0.430 120.952 120.500 0.036 0.000 2.075 12 R HA -0.030 4.311 4.340 0.001 0.000 0.232 12 R C 0.095 176.262 176.300 -0.221 0.000 1.126 12 R CA 1.185 57.191 56.100 -0.156 0.000 0.963 12 R CB -0.124 29.948 30.300 -0.378 0.000 0.858 12 R HN 0.768 nan 8.270 nan 0.000 0.435 13 H N -0.746 118.429 119.070 0.175 0.000 2.710 13 H HA 0.365 4.921 4.556 0.001 0.000 0.361 13 H C -2.344 173.083 175.328 0.165 0.000 1.175 13 H CA -2.862 53.270 56.048 0.139 0.000 1.206 13 H CB 1.037 30.867 29.762 0.112 0.000 1.750 13 H HN -0.009 nan 8.280 nan 0.000 0.553 14 P HA 0.043 nan 4.420 nan 0.000 0.265 14 P C -0.505 176.928 177.300 0.221 0.000 1.193 14 P CA 0.016 63.243 63.100 0.212 0.000 0.765 14 P CB 0.347 32.133 31.700 0.143 0.000 0.823 15 A N 3.077 126.054 122.820 0.263 0.000 2.498 15 A HA 0.217 4.538 4.320 0.001 0.000 0.239 15 A C 0.289 177.965 177.584 0.155 0.000 1.068 15 A CA 0.420 52.625 52.037 0.280 0.000 0.766 15 A CB -0.362 18.880 19.000 0.404 0.000 1.003 15 A HN 0.628 nan 8.150 nan 0.000 0.497 16 E N 2.733 122.996 120.200 0.106 0.000 2.499 16 E HA 0.090 4.441 4.350 0.001 0.000 0.327 16 E C -1.083 175.528 176.600 0.019 0.000 0.929 16 E CA -0.698 55.735 56.400 0.054 0.000 0.788 16 E CB 0.391 30.112 29.700 0.034 0.000 1.452 16 E HN 0.805 nan 8.360 nan 0.000 0.387 17 N N 2.245 120.967 118.700 0.036 0.000 2.225 17 N HA -0.048 4.693 4.740 0.001 0.000 0.257 17 N C 1.104 176.608 175.510 -0.011 0.000 1.252 17 N CA 2.068 55.130 53.050 0.021 0.000 0.833 17 N CB 0.869 39.380 38.487 0.039 0.000 1.068 17 N HN 0.951 nan 8.380 nan 0.000 0.468 18 G N 0.957 109.737 108.800 -0.033 0.000 2.267 18 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 18 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 18 G C 0.215 175.077 174.900 -0.064 0.000 0.998 18 G CA 0.664 45.740 45.100 -0.040 0.000 0.620 18 G HN 0.672 nan 8.290 nan 0.000 0.529 19 K N 1.335 121.687 120.400 -0.079 0.000 2.211 19 K HA 0.573 4.893 4.320 0.001 0.000 0.275 19 K C 0.583 177.093 176.600 -0.151 0.000 1.024 19 K CA 0.068 56.303 56.287 -0.087 0.000 0.887 19 K CB 0.947 33.414 32.500 -0.055 0.000 1.084 19 K HN 0.141 nan 8.250 nan 0.000 0.463 20 S N 3.279 118.897 115.700 -0.136 0.000 2.558 20 S HA 0.050 4.521 4.470 0.001 0.000 0.288 20 S C -0.264 174.247 174.600 -0.148 0.000 1.318 20 S CA -0.080 58.010 58.200 -0.184 0.000 1.056 20 S CB 0.212 63.337 63.200 -0.125 0.000 0.853 20 S HN 0.816 nan 8.310 nan 0.000 0.505 21 N N 1.565 120.118 118.700 -0.244 0.000 3.418 21 N HA 0.504 5.245 4.740 0.001 0.000 0.316 21 N C -2.065 173.463 175.510 0.030 0.000 1.601 21 N CA -0.551 52.501 53.050 0.004 0.000 0.805 21 N CB 0.749 39.183 38.487 -0.088 0.000 1.873 21 N HN 0.526 nan 8.380 nan 0.000 0.615 22 F N 0.956 121.067 119.950 0.269 0.000 2.539 22 F HA 0.477 5.004 4.527 0.001 0.000 0.318 22 F C -0.226 175.545 175.800 -0.048 0.000 1.135 22 F CA -0.740 57.361 58.000 0.167 0.000 0.915 22 F CB 1.634 40.639 39.000 0.009 0.000 1.176 22 F HN 0.217 nan 8.300 nan 0.000 0.440 23 L N 5.397 126.384 121.223 -0.395 0.000 2.264 23 L HA 0.534 4.874 4.340 0.001 0.000 0.289 23 L C -0.924 175.677 176.870 -0.448 0.000 1.044 23 L CA -0.128 54.141 54.840 -0.952 0.000 0.807 23 L CB 0.278 41.305 42.059 -1.720 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.745 122.136 118.700 -0.514 0.000 2.319 24 N HA 0.448 5.189 4.740 0.001 0.000 0.305 24 N C -1.469 173.823 175.510 -0.363 0.000 1.103 24 N CA -0.359 52.427 53.050 -0.440 0.000 0.815 24 N CB 1.934 39.912 38.487 -0.848 0.000 1.288 24 N HN 0.634 nan 8.380 nan 0.000 0.493 25 c N 3.132 121.703 118.600 -0.048 0.000 2.407 25 c HA 0.411 4.982 4.570 0.001 0.000 0.328 25 c C -1.152 173.123 174.090 0.309 0.000 1.137 25 c CA -0.755 55.636 56.329 0.103 0.000 1.390 25 c CB -1.253 41.301 42.510 0.073 0.000 1.989 25 c HN 0.679 nan 8.230 nan 0.000 0.432 26 Y N 6.680 127.134 120.300 0.256 0.000 2.353 26 Y HA 0.587 5.138 4.550 0.001 0.000 0.340 26 Y C -0.075 175.995 175.900 0.284 0.000 0.972 26 Y CA -0.576 57.718 58.100 0.323 0.000 1.157 26 Y CB 1.237 39.942 38.460 0.407 0.000 1.157 26 Y HN 0.665 nan 8.280 nan 0.000 0.495 27 V N 3.721 123.622 119.914 -0.021 0.000 2.459 27 V HA 0.941 5.061 4.120 0.001 0.000 0.295 27 V C -0.485 175.596 176.094 -0.022 0.000 1.029 27 V CA -0.233 62.053 62.300 -0.023 0.000 0.874 27 V CB 0.840 32.654 31.823 -0.016 0.000 0.985 27 V HN 0.849 nan 8.190 nan 0.000 0.438 28 S N 1.810 117.539 115.700 0.048 0.000 2.656 28 S HA 0.831 5.302 4.470 0.001 0.000 0.273 28 S C 0.634 175.347 174.600 0.189 0.000 1.168 28 S CA 0.012 58.255 58.200 0.071 0.000 0.817 28 S CB 1.150 64.203 63.200 -0.245 0.000 1.146 28 S HN 2.636 nan 8.310 nan 0.000 0.475 29 G N 0.368 109.214 108.800 0.077 0.000 2.179 29 G HA2 -0.202 3.759 3.960 0.001 0.000 0.257 29 G HA3 -0.202 3.759 3.960 0.001 0.000 0.257 29 G C -0.201 174.775 174.900 0.126 0.000 1.010 29 G CA 0.773 45.919 45.100 0.076 0.000 0.736 29 G HN 1.638 nan 8.290 nan 0.000 0.513 30 F N -1.231 118.766 119.950 0.078 0.000 2.497 30 F HA 0.914 5.441 4.527 0.001 0.000 0.331 30 F C 0.101 176.071 175.800 0.284 0.000 1.060 30 F CA -1.750 56.269 58.000 0.033 0.000 0.989 30 F CB 1.536 40.377 39.000 -0.264 0.000 1.245 30 F HN 0.195 nan 8.300 nan 0.000 0.486 31 H N 1.240 120.561 119.070 0.419 0.000 3.151 31 H HA 0.275 4.832 4.556 0.001 0.000 0.333 31 H C -3.073 172.540 175.328 0.476 0.000 1.093 31 H CA -1.390 54.930 56.048 0.453 0.000 1.342 31 H CB 2.900 32.797 29.762 0.225 0.000 1.983 31 H HN 0.512 nan 8.280 nan 0.000 0.503 32 P HA 0.006 nan 4.420 nan 0.000 0.275 32 P C 0.712 178.130 177.300 0.197 0.000 1.270 32 P CA 0.015 63.207 63.100 0.153 0.000 0.791 32 P CB 0.878 32.628 31.700 0.083 0.000 1.089 33 S N -2.208 113.320 115.700 -0.286 0.000 2.428 33 S HA -0.045 4.425 4.470 0.001 0.000 0.230 33 S C 0.595 175.186 174.600 -0.014 0.000 1.014 33 S CA 0.348 58.265 58.200 -0.472 0.000 0.957 33 S CB -0.879 61.525 63.200 -1.326 0.000 0.784 33 S HN 0.350 nan 8.310 nan 0.000 0.499 34 D N 1.677 122.052 120.400 -0.042 0.000 2.493 34 D HA 0.413 5.054 4.640 0.001 0.000 0.240 34 D C -0.441 175.870 176.300 0.019 0.000 1.142 34 D CA 0.641 54.619 54.000 -0.036 0.000 0.872 34 D CB 0.662 41.416 40.800 -0.077 0.000 1.173 34 D HN 0.431 nan 8.370 nan 0.000 0.467 35 I N 1.002 121.549 120.570 -0.039 0.000 2.842 35 I HA 0.170 4.341 4.170 0.001 0.000 0.297 35 I C -1.426 174.617 176.117 -0.123 0.000 1.380 35 I CA -0.662 60.569 61.300 -0.114 0.000 1.018 35 I CB 2.243 40.005 38.000 -0.397 0.000 1.311 35 I HN 0.142 nan 8.210 nan 0.000 0.439 36 E N 5.893 126.001 120.200 -0.153 0.000 2.165 36 E HA 0.665 5.016 4.350 0.001 0.000 0.266 36 E C -1.961 174.476 176.600 -0.271 0.000 0.889 36 E CA -0.608 55.696 56.400 -0.160 0.000 0.756 36 E CB 1.938 31.576 29.700 -0.104 0.000 1.131 36 E HN 0.399 nan 8.360 nan 0.000 0.411 37 V N 4.611 124.266 119.914 -0.431 0.000 2.577 37 V HA 0.402 4.523 4.120 0.001 0.000 0.303 37 V C -0.834 174.990 176.094 -0.449 0.000 1.042 37 V CA -0.914 61.021 62.300 -0.608 0.000 0.872 37 V CB 2.002 33.057 31.823 -1.280 0.000 0.998 37 V HN 0.722 nan 8.190 nan 0.000 0.423 38 D N 3.925 124.171 120.400 -0.258 0.000 2.619 38 D HA 0.592 5.233 4.640 0.001 0.000 0.241 38 D C -0.794 175.446 176.300 -0.099 0.000 1.087 38 D CA -0.331 53.588 54.000 -0.135 0.000 0.851 38 D CB 3.015 43.765 40.800 -0.083 0.000 1.474 38 D HN 0.296 nan 8.370 nan 0.000 0.478 39 L N 1.776 122.967 121.223 -0.054 0.000 2.309 39 L HA 0.503 4.843 4.340 0.001 0.000 0.282 39 L C -0.301 176.568 176.870 -0.002 0.000 1.036 39 L CA -0.690 54.131 54.840 -0.032 0.000 0.806 39 L CB 1.130 43.163 42.059 -0.044 0.000 1.220 39 L HN 0.121 nan 8.230 nan 0.000 0.429 40 L N 3.451 124.689 121.223 0.024 0.000 2.346 40 L HA 0.560 4.901 4.340 0.001 0.000 0.274 40 L C -0.394 176.487 176.870 0.018 0.000 1.007 40 L CA -0.713 54.137 54.840 0.017 0.000 0.818 40 L CB 2.122 44.180 42.059 -0.003 0.000 1.284 40 L HN 0.502 nan 8.230 nan 0.000 0.424 41 K N 3.056 123.421 120.400 -0.058 0.000 2.483 41 K HA 0.282 4.603 4.320 0.001 0.000 0.256 41 K C -0.497 175.973 176.600 -0.216 0.000 0.961 41 K CA -0.437 55.689 56.287 -0.268 0.000 0.873 41 K CB 0.594 33.026 32.500 -0.114 0.000 1.107 41 K HN 0.663 nan 8.250 nan 0.000 0.432 42 N N 3.285 121.831 118.700 -0.257 0.000 2.740 42 N HA -0.210 4.531 4.740 0.001 0.000 0.248 42 N C 0.523 175.987 175.510 -0.077 0.000 1.062 42 N CA 1.440 54.407 53.050 -0.139 0.000 0.704 42 N CB -1.184 37.233 38.487 -0.118 0.000 0.968 42 N HN 1.121 nan 8.380 nan 0.000 0.547 43 G N -1.479 107.284 108.800 -0.062 0.000 2.234 43 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 43 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 43 G C -0.156 174.726 174.900 -0.030 0.000 0.987 43 G CA 0.708 45.787 45.100 -0.035 0.000 0.625 43 G HN 0.445 nan 8.290 nan 0.000 0.532 44 E N 0.295 120.474 120.200 -0.036 0.000 2.214 44 E HA 0.431 4.782 4.350 0.001 0.000 0.274 44 E C 0.445 177.035 176.600 -0.017 0.000 0.977 44 E CA -0.932 55.453 56.400 -0.024 0.000 0.827 44 E CB 1.291 30.977 29.700 -0.022 0.000 1.130 44 E HN 0.429 nan 8.360 nan 0.000 0.394 45 R N 2.712 123.204 120.500 -0.013 0.000 2.449 45 R HA 0.156 4.497 4.340 0.001 0.000 0.296 45 R C -0.053 176.246 176.300 -0.001 0.000 1.047 45 R CA -0.147 55.947 56.100 -0.010 0.000 1.018 45 R CB 0.124 30.416 30.300 -0.013 0.000 0.962 45 R HN 0.464 nan 8.270 nan 0.000 0.428 46 I N 4.043 124.616 120.570 0.006 0.000 2.474 46 I HA 0.061 4.232 4.170 0.001 0.000 0.287 46 I C 0.556 176.674 176.117 0.002 0.000 1.048 46 I CA 0.081 61.389 61.300 0.013 0.000 1.383 46 I CB 1.246 39.260 38.000 0.023 0.000 1.412 46 I HN 0.561 nan 8.210 nan 0.000 0.531 47 E N 5.342 125.543 120.200 0.001 0.000 2.283 47 E HA 0.264 4.615 4.350 0.001 0.000 0.267 47 E C -0.269 176.321 176.600 -0.015 0.000 1.045 47 E CA -0.729 55.668 56.400 -0.005 0.000 0.884 47 E CB 0.750 30.448 29.700 -0.004 0.000 1.106 47 E HN 0.365 nan 8.360 nan 0.000 0.408 48 K N -0.645 119.742 120.400 -0.021 0.000 3.160 48 K HA -0.161 4.159 4.320 0.001 0.000 0.280 48 K C -0.692 175.865 176.600 -0.072 0.000 1.154 48 K CA -0.052 56.210 56.287 -0.041 0.000 0.822 48 K CB -1.634 30.846 32.500 -0.034 0.000 1.239 48 K HN 0.217 nan 8.250 nan 0.000 0.489 49 V N 1.507 121.385 119.914 -0.060 0.000 2.637 49 V HA 0.034 4.155 4.120 0.001 0.000 0.296 49 V C 0.962 176.946 176.094 -0.183 0.000 1.046 49 V CA 0.364 62.606 62.300 -0.098 0.000 1.066 49 V CB 1.209 33.033 31.823 0.002 0.000 0.968 49 V HN 0.165 nan 8.190 nan 0.000 0.483 50 E N 2.783 122.723 120.200 -0.433 0.000 2.243 50 E HA 0.678 5.029 4.350 0.001 0.000 0.260 50 E C -1.223 174.980 176.600 -0.661 0.000 0.985 50 E CA -0.707 55.335 56.400 -0.596 0.000 0.858 50 E CB 1.955 31.269 29.700 -0.642 0.000 1.210 50 E HN 0.964 nan 8.360 nan 0.000 0.411 51 H N -2.406 116.428 119.070 -0.393 0.000 3.008 51 H HA 0.419 4.976 4.556 0.002 0.000 0.354 51 H C -0.761 174.530 175.328 -0.062 0.000 1.252 51 H CA -1.089 54.741 56.048 -0.363 0.000 1.117 51 H CB 0.562 29.709 29.762 -1.025 0.000 1.857 51 H HN 0.413 nan 8.280 nan 0.000 0.547 52 S N 0.213 116.060 115.700 0.245 0.000 2.634 52 S HA 0.179 4.650 4.470 0.001 0.000 0.261 52 S C -0.345 174.372 174.600 0.195 0.000 1.271 52 S CA -0.750 57.573 58.200 0.205 0.000 0.985 52 S CB 0.396 63.710 63.200 0.189 0.000 0.968 52 S HN 0.670 nan 8.310 nan 0.000 0.568 53 D N 0.903 121.376 120.400 0.121 0.000 2.304 53 D HA 0.198 4.839 4.640 0.001 0.000 0.250 53 D C 0.064 176.382 176.300 0.031 0.000 1.107 53 D CA -0.386 53.664 54.000 0.083 0.000 0.885 53 D CB 0.783 41.616 40.800 0.055 0.000 1.192 53 D HN 0.471 nan 8.370 nan 0.000 0.436 54 L N 2.359 123.591 121.223 0.015 0.000 2.640 54 L HA -0.064 4.277 4.340 0.001 0.000 0.280 54 L C -0.288 176.570 176.870 -0.019 0.000 1.229 54 L CA 1.080 55.917 54.840 -0.004 0.000 0.919 54 L CB -0.118 41.938 42.059 -0.006 0.000 1.168 54 L HN 0.255 nan 8.230 nan 0.000 0.496 55 S N 4.084 119.674 115.700 -0.184 0.000 2.685 55 S HA 0.848 5.319 4.470 0.001 0.000 0.282 55 S C -1.024 173.338 174.600 -0.397 0.000 1.159 55 S CA -0.393 57.580 58.200 -0.379 0.000 0.833 55 S CB 1.705 64.513 63.200 -0.654 0.000 1.151 55 S HN 0.539 nan 8.310 nan 0.000 0.485 56 F N -1.282 118.452 119.950 -0.361 0.000 2.645 56 F HA 0.847 5.375 4.527 0.002 0.000 0.310 56 F C -0.238 175.584 175.800 0.036 0.000 1.102 56 F CA -0.959 56.890 58.000 -0.251 0.000 0.952 56 F CB 0.671 39.402 39.000 -0.449 0.000 1.326 56 F HN 0.426 nan 8.300 nan 0.000 0.456 57 S N 0.470 116.347 115.700 0.295 0.000 2.686 57 S HA 0.290 4.760 4.470 0.001 0.000 0.270 57 S C 0.890 175.479 174.600 -0.019 0.000 1.194 57 S CA -0.892 57.392 58.200 0.141 0.000 0.990 57 S CB 1.051 64.312 63.200 0.103 0.000 1.029 57 S HN 0.699 nan 8.310 nan 0.000 0.560 58 K N 0.876 121.198 120.400 -0.129 0.000 2.280 58 K HA -0.119 4.202 4.320 0.001 0.000 0.202 58 K C 0.683 177.017 176.600 -0.444 0.000 1.047 58 K CA 1.373 57.483 56.287 -0.294 0.000 0.942 58 K CB -0.251 32.126 32.500 -0.206 0.000 0.739 58 K HN 0.601 nan 8.250 nan 0.000 0.457 59 D N -1.461 118.794 120.400 -0.240 0.000 2.325 59 D HA -0.098 4.542 4.640 0.001 0.000 0.225 59 D C -0.167 176.117 176.300 -0.027 0.000 1.096 59 D CA -0.230 53.671 54.000 -0.165 0.000 0.844 59 D CB -0.476 40.305 40.800 -0.032 0.000 0.925 59 D HN 0.343 nan 8.370 nan 0.000 0.513 60 W N 0.084 121.367 121.300 -0.028 0.000 2.062 60 W HA -0.296 4.364 4.660 0.001 0.000 0.257 60 W C 0.392 176.691 176.519 -0.368 0.000 1.024 60 W CA 0.487 57.697 57.345 -0.223 0.000 0.471 60 W CB -2.424 26.861 29.460 -0.293 0.000 2.039 60 W HN 0.197 nan 8.180 nan 0.000 1.321 61 S N 0.705 116.392 115.700 -0.023 0.000 2.580 61 S HA 0.579 5.049 4.470 0.001 0.000 0.274 61 S C -0.187 174.230 174.600 -0.306 0.000 1.329 61 S CA -0.633 57.493 58.200 -0.123 0.000 1.036 61 S CB 0.824 64.020 63.200 -0.006 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.622 121.353 119.950 -0.366 0.000 2.370 62 F HA 0.559 5.087 4.527 0.001 0.000 0.324 62 F C 0.214 175.627 175.800 -0.645 0.000 1.116 62 F CA -0.572 57.062 58.000 -0.610 0.000 1.123 62 F CB 0.742 39.150 39.000 -0.986 0.000 1.238 62 F HN 0.758 nan 8.300 nan 0.000 0.536 63 Y N -0.225 120.029 120.300 -0.077 0.000 2.513 63 Y HA 0.826 5.377 4.550 0.001 0.000 0.340 63 Y C -2.081 173.950 175.900 0.218 0.000 1.055 63 Y CA -1.910 56.212 58.100 0.037 0.000 1.020 63 Y CB 1.024 39.498 38.460 0.025 0.000 1.301 63 Y HN 0.488 nan 8.280 nan 0.000 0.453 64 L N 3.766 125.261 121.223 0.454 0.000 2.465 64 L HA 0.575 4.916 4.340 0.001 0.000 0.257 64 L C -1.733 175.428 176.870 0.486 0.000 0.988 64 L CA -1.127 53.951 54.840 0.397 0.000 0.827 64 L CB 2.677 44.930 42.059 0.324 0.000 1.397 64 L HN 0.743 nan 8.230 nan 0.000 0.410 65 L N 1.747 123.221 121.223 0.419 0.000 2.325 65 L HA 0.554 4.895 4.340 0.001 0.000 0.281 65 L C -1.486 175.590 176.870 0.344 0.000 1.004 65 L CA 0.026 55.142 54.840 0.460 0.000 0.823 65 L CB 1.063 43.341 42.059 0.366 0.000 1.236 65 L HN 0.268 nan 8.230 nan 0.000 0.415 66 Y N 5.495 125.980 120.300 0.309 0.000 2.360 66 Y HA 0.636 5.187 4.550 0.002 0.000 0.337 66 Y C -0.606 175.425 175.900 0.219 0.000 1.039 66 Y CA -0.130 58.101 58.100 0.219 0.000 1.109 66 Y CB 1.454 39.972 38.460 0.097 0.000 1.201 66 Y HN 0.596 nan 8.280 nan 0.000 0.458 67 Y N -0.775 119.594 120.300 0.116 0.000 2.609 67 Y HA 0.778 5.328 4.550 0.001 0.000 0.336 67 Y C -1.033 174.906 175.900 0.064 0.000 1.129 67 Y CA -1.436 56.690 58.100 0.043 0.000 1.040 67 Y CB 1.737 40.222 38.460 0.042 0.000 1.310 67 Y HN 0.501 nan 8.280 nan 0.000 0.460 68 T N 0.793 115.406 114.554 0.098 0.000 2.932 68 T HA 0.289 4.640 4.350 0.001 0.000 0.318 68 T C -1.663 173.002 174.700 -0.058 0.000 1.265 68 T CA -0.609 61.488 62.100 -0.005 0.000 1.036 68 T CB 1.640 70.450 68.868 -0.096 0.000 1.209 68 T HN 0.894 nan 8.240 nan 0.000 0.484 69 E N 2.398 122.480 120.200 -0.197 0.000 2.373 69 E HA 0.548 4.899 4.350 0.001 0.000 0.267 69 E C -0.832 175.699 176.600 -0.116 0.000 1.032 69 E CA -0.351 55.739 56.400 -0.518 0.000 0.889 69 E CB 0.396 29.759 29.700 -0.561 0.000 0.984 69 E HN 0.442 nan 8.360 nan 0.000 0.425 70 F N -0.013 119.683 119.950 -0.424 0.000 2.693 70 F HA 0.442 4.969 4.527 0.001 0.000 0.309 70 F C -1.501 174.148 175.800 -0.251 0.000 1.129 70 F CA -1.227 56.589 58.000 -0.307 0.000 0.948 70 F CB 1.211 39.949 39.000 -0.436 0.000 1.315 70 F HN 0.119 nan 8.300 nan 0.000 0.447 71 T N 4.460 118.762 114.554 -0.420 0.000 2.893 71 T HA 0.441 4.792 4.350 0.001 0.000 0.324 71 T C -2.741 171.729 174.700 -0.383 0.000 1.082 71 T CA -1.062 60.766 62.100 -0.453 0.000 0.983 71 T CB 0.995 69.751 68.868 -0.187 0.000 1.005 71 T HN 0.502 nan 8.240 nan 0.000 0.475 72 P HA 0.254 nan 4.420 nan 0.000 0.269 72 P C -0.142 177.197 177.300 0.066 0.000 1.215 72 P CA -0.114 62.911 63.100 -0.125 0.000 0.780 72 P CB 0.839 32.488 31.700 -0.084 0.000 0.898 73 T N -2.582 112.098 114.554 0.210 0.000 2.716 73 T HA 0.246 4.597 4.350 0.001 0.000 0.286 73 T C 0.794 175.593 174.700 0.165 0.000 1.052 73 T CA -0.530 61.656 62.100 0.144 0.000 1.024 73 T CB 1.527 70.466 68.868 0.118 0.000 1.349 73 T HN 0.338 nan 8.240 nan 0.000 0.525 74 E N 0.412 120.676 120.200 0.106 0.000 2.170 74 E HA -0.045 4.306 4.350 0.001 0.000 0.191 74 E C 1.753 178.404 176.600 0.085 0.000 0.981 74 E CA 1.099 57.551 56.400 0.087 0.000 0.830 74 E CB 0.016 29.748 29.700 0.053 0.000 0.775 74 E HN 0.777 nan 8.360 nan 0.000 0.470 75 K N -0.066 120.381 120.400 0.078 0.000 2.128 75 K HA 0.039 4.359 4.320 0.001 0.000 0.202 75 K C 0.378 177.014 176.600 0.060 0.000 1.050 75 K CA 0.199 56.520 56.287 0.057 0.000 0.966 75 K CB -0.135 32.387 32.500 0.037 0.000 0.759 75 K HN -0.186 nan 8.250 nan 0.000 0.454 76 D N 3.069 123.518 120.400 0.081 0.000 2.487 76 D HA 0.012 4.653 4.640 0.001 0.000 0.243 76 D C -0.568 175.750 176.300 0.030 0.000 1.154 76 D CA 0.767 54.777 54.000 0.017 0.000 0.876 76 D CB 0.792 41.638 40.800 0.076 0.000 1.161 76 D HN 0.282 nan 8.370 nan 0.000 0.478 77 E N 1.654 121.776 120.200 -0.131 0.000 2.183 77 E HA 0.376 4.726 4.350 0.001 0.000 0.271 77 E C -0.769 175.694 176.600 -0.229 0.000 0.919 77 E CA -0.689 55.701 56.400 -0.016 0.000 0.781 77 E CB 1.460 31.166 29.700 0.011 0.000 1.140 77 E HN 0.342 nan 8.360 nan 0.000 0.402 78 Y N 0.423 120.880 120.300 0.262 0.000 2.562 78 Y HA 0.726 5.277 4.550 0.002 0.000 0.343 78 Y C 0.131 176.128 175.900 0.162 0.000 1.025 78 Y CA -0.656 57.542 58.100 0.163 0.000 1.082 78 Y CB 2.287 40.791 38.460 0.074 0.000 1.264 78 Y HN 0.648 nan 8.280 nan 0.000 0.478 79 A N 0.198 123.150 122.820 0.220 0.000 2.564 79 A HA 0.670 4.991 4.320 0.001 0.000 0.291 79 A C -1.989 175.639 177.584 0.073 0.000 1.102 79 A CA -0.733 51.394 52.037 0.149 0.000 0.660 79 A CB 1.066 20.126 19.000 0.100 0.000 1.283 79 A HN 0.817 nan 8.150 nan 0.000 0.430 80 c N 0.492 119.123 118.600 0.051 0.000 2.396 80 c HA 0.828 5.398 4.570 0.001 0.000 0.321 80 c C -0.119 173.960 174.090 -0.020 0.000 1.233 80 c CA -0.442 55.886 56.329 -0.001 0.000 1.440 80 c CB 0.465 42.979 42.510 0.007 0.000 2.110 80 c HN 0.893 nan 8.230 nan 0.000 0.473 81 R N 4.639 125.105 120.500 -0.057 0.000 2.338 81 R HA 0.786 5.127 4.340 0.001 0.000 0.317 81 R C -1.553 174.683 176.300 -0.108 0.000 0.968 81 R CA -0.291 55.772 56.100 -0.062 0.000 0.849 81 R CB 1.248 31.517 30.300 -0.052 0.000 1.128 81 R HN 0.658 nan 8.270 nan 0.000 0.448 82 V N 4.160 124.017 119.914 -0.096 0.000 2.656 82 V HA 0.434 4.555 4.120 0.001 0.000 0.307 82 V C -0.713 175.325 176.094 -0.094 0.000 1.051 82 V CA -0.981 61.240 62.300 -0.133 0.000 0.893 82 V CB 1.928 33.664 31.823 -0.144 0.000 0.999 82 V HN 0.753 nan 8.190 nan 0.000 0.426 83 N N 2.023 120.663 118.700 -0.100 0.000 2.225 83 N HA 0.534 5.275 4.740 0.001 0.000 0.298 83 N C -1.384 174.119 175.510 -0.012 0.000 1.076 83 N CA -0.450 52.570 53.050 -0.050 0.000 0.792 83 N CB 1.937 40.392 38.487 -0.053 0.000 1.498 83 N HN 0.935 nan 8.380 nan 0.000 0.474 84 H N 1.560 120.567 119.070 -0.106 0.000 3.017 84 H HA 0.213 4.770 4.556 0.001 0.000 0.346 84 H C 0.035 175.337 175.328 -0.044 0.000 1.286 84 H CA -0.526 55.463 56.048 -0.098 0.000 1.120 84 H CB 1.842 31.534 29.762 -0.116 0.000 1.860 84 H HN 0.262 nan 8.280 nan 0.000 0.542 85 V N 2.496 122.097 119.914 -0.521 0.000 2.469 85 V HA -0.223 3.898 4.120 0.001 0.000 0.251 85 V C 2.153 178.197 176.094 -0.083 0.000 1.064 85 V CA 3.082 65.218 62.300 -0.274 0.000 1.066 85 V CB -0.693 30.947 31.823 -0.306 0.000 0.667 85 V HN 0.914 nan 8.190 nan 0.000 0.461 86 T N -1.931 112.663 114.554 0.068 0.000 3.113 86 T HA 0.110 4.461 4.350 0.001 0.000 0.263 86 T C 0.581 175.345 174.700 0.108 0.000 1.143 86 T CA 0.344 62.541 62.100 0.162 0.000 1.090 86 T CB -0.456 68.591 68.868 0.300 0.000 0.922 86 T HN 0.387 nan 8.240 nan 0.000 0.521 87 L N 2.436 123.712 121.223 0.088 0.000 2.287 87 L HA 0.400 4.741 4.340 0.001 0.000 0.287 87 L C 1.556 178.437 176.870 0.019 0.000 1.022 87 L CA -0.696 54.173 54.840 0.049 0.000 0.814 87 L CB 1.715 43.801 42.059 0.045 0.000 1.217 87 L HN 0.176 nan 8.230 nan 0.000 0.420 88 S N 1.790 117.499 115.700 0.015 0.000 2.423 88 S HA -0.033 4.438 4.470 0.001 0.000 0.231 88 S C 0.567 175.167 174.600 -0.001 0.000 1.014 88 S CA 0.438 58.641 58.200 0.005 0.000 0.965 88 S CB -0.004 63.200 63.200 0.007 0.000 0.785 88 S HN 0.737 nan 8.310 nan 0.000 0.495 89 Q N 0.645 120.446 119.800 0.001 0.000 2.416 89 Q HA 0.511 4.851 4.340 0.001 0.000 0.281 89 Q C -3.183 172.814 176.000 -0.006 0.000 1.067 89 Q CA -2.524 53.277 55.803 -0.004 0.000 0.809 89 Q CB 1.762 30.499 28.738 -0.002 0.000 1.418 89 Q HN 0.061 nan 8.270 nan 0.000 0.411 90 P HA -0.042 nan 4.420 nan 0.000 0.264 90 P C -1.139 176.151 177.300 -0.016 0.000 1.193 90 P CA 0.144 63.231 63.100 -0.022 0.000 0.763 90 P CB 0.459 32.142 31.700 -0.029 0.000 0.810 91 K N 3.919 124.308 120.400 -0.018 0.000 2.183 91 K HA 0.425 4.746 4.320 0.001 0.000 0.274 91 K C -0.736 175.858 176.600 -0.010 0.000 1.009 91 K CA -0.491 55.791 56.287 -0.009 0.000 0.888 91 K CB 0.416 32.913 32.500 -0.005 0.000 1.078 91 K HN 0.405 nan 8.250 nan 0.000 0.459 92 I N 4.616 125.188 120.570 0.003 0.000 2.378 92 I HA 0.241 4.412 4.170 0.001 0.000 0.291 92 I C -0.828 175.307 176.117 0.030 0.000 0.992 92 I CA -1.165 60.142 61.300 0.011 0.000 1.154 92 I CB 1.959 39.965 38.000 0.011 0.000 1.315 92 I HN 0.276 nan 8.210 nan 0.000 0.448 93 V N 6.806 126.748 119.914 0.045 0.000 2.378 93 V HA 0.309 4.430 4.120 0.001 0.000 0.288 93 V C 0.065 176.224 176.094 0.109 0.000 1.016 93 V CA -0.925 61.419 62.300 0.074 0.000 0.840 93 V CB 1.603 33.477 31.823 0.084 0.000 0.994 93 V HN 0.646 nan 8.190 nan 0.000 0.431 94 K N 3.121 123.590 120.400 0.115 0.000 2.237 94 K HA 0.217 4.538 4.320 0.001 0.000 0.270 94 K C -0.581 176.163 176.600 0.240 0.000 1.015 94 K CA -0.465 55.918 56.287 0.159 0.000 0.949 94 K CB 1.224 33.790 32.500 0.111 0.000 0.976 94 K HN 0.664 nan 8.250 nan 0.000 0.472 95 W N 3.923 125.286 121.300 0.105 0.000 2.304 95 W HA 0.064 4.725 4.660 0.002 0.000 0.313 95 W C -0.583 176.011 176.519 0.125 0.000 1.323 95 W CA -0.165 57.253 57.345 0.123 0.000 1.223 95 W CB 0.486 30.034 29.460 0.146 0.000 1.237 95 W HN 0.425 nan 8.180 nan 0.000 0.535 96 D N 6.324 126.529 120.400 -0.325 0.000 2.469 96 D HA 0.119 4.760 4.640 0.001 0.000 0.251 96 D C 1.268 177.190 176.300 -0.630 0.000 1.173 96 D CA -0.515 53.227 54.000 -0.430 0.000 0.882 96 D CB 1.051 41.765 40.800 -0.143 0.000 1.129 96 D HN 0.705 nan 8.370 nan 0.000 0.549 97 R N 2.064 121.983 120.500 -0.967 0.000 2.417 97 R HA -0.072 4.269 4.340 0.001 0.000 0.220 97 R C -0.315 175.889 176.300 -0.160 0.000 1.128 97 R CA 0.922 56.676 56.100 -0.576 0.000 1.048 97 R CB 0.054 30.044 30.300 -0.518 0.000 0.835 97 R HN 0.155 nan 8.270 nan 0.000 0.483 98 D N -0.261 120.051 120.400 -0.146 0.000 2.395 98 D HA 0.172 4.812 4.640 0.001 0.000 0.213 98 D C 0.217 176.510 176.300 -0.012 0.000 1.110 98 D CA 0.230 54.198 54.000 -0.052 0.000 0.835 98 D CB 0.458 41.223 40.800 -0.057 0.000 0.965 98 D HN 0.164 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.605 119.600 0.009 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.631 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411