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 2fyy_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 0.000 176.143 176.117 0.044 0.000 1.063 1 I CA 0.000 61.307 61.300 0.011 0.000 1.566 1 I CB 0.000 38.008 38.000 0.013 0.000 1.214 2 Q N 0.828 120.682 119.800 0.089 0.000 2.348 2 Q HA 0.704 5.045 4.340 0.001 0.000 0.271 2 Q C -1.317 174.790 176.000 0.178 0.000 1.067 2 Q CA -0.983 54.923 55.803 0.173 0.000 0.839 2 Q CB 2.784 31.632 28.738 0.183 0.000 1.354 2 Q HN 0.420 nan 8.270 nan 0.000 0.447 3 R N 0.385 121.039 120.500 0.257 0.000 2.561 3 R HA 0.382 4.723 4.340 0.001 0.000 0.297 3 R C -0.818 175.592 176.300 0.183 0.000 0.969 3 R CA -0.502 55.716 56.100 0.197 0.000 0.879 3 R CB 2.213 32.618 30.300 0.175 0.000 1.178 3 R HN 0.451 nan 8.270 nan 0.000 0.445 4 T N 4.040 118.662 114.554 0.113 0.000 2.897 4 T HA 0.280 4.631 4.350 0.001 0.000 0.294 4 T C -2.160 172.542 174.700 0.003 0.000 1.004 4 T CA -1.701 60.420 62.100 0.036 0.000 1.106 4 T CB 0.711 69.615 68.868 0.060 0.000 0.949 4 T HN 0.313 nan 8.240 nan 0.000 0.520 5 P HA 0.197 nan 4.420 nan 0.000 0.271 5 P C -0.705 176.604 177.300 0.015 0.000 1.216 5 P CA -0.244 62.845 63.100 -0.018 0.000 0.771 5 P CB 0.528 32.057 31.700 -0.285 0.000 0.864 6 K N 2.852 123.293 120.400 0.068 0.000 2.185 6 K HA 0.490 4.811 4.320 0.001 0.000 0.271 6 K C 0.076 176.703 176.600 0.045 0.000 1.013 6 K CA -0.426 55.895 56.287 0.055 0.000 0.943 6 K CB 0.520 33.061 32.500 0.070 0.000 0.998 6 K HN 0.442 nan 8.250 nan 0.000 0.468 7 I N 2.119 122.726 120.570 0.062 0.000 2.499 7 I HA 0.185 4.356 4.170 0.001 0.000 0.288 7 I C -0.690 175.519 176.117 0.153 0.000 1.048 7 I CA -0.649 60.701 61.300 0.084 0.000 1.062 7 I CB 1.957 39.983 38.000 0.044 0.000 1.238 7 I HN 0.392 nan 8.210 nan 0.000 0.426 8 Q N 5.185 125.139 119.800 0.255 0.000 2.340 8 Q HA 0.661 5.002 4.340 0.001 0.000 0.268 8 Q C -1.364 174.920 176.000 0.474 0.000 1.031 8 Q CA -0.870 55.141 55.803 0.347 0.000 0.804 8 Q CB 3.589 32.536 28.738 0.349 0.000 1.286 8 Q HN 0.417 nan 8.270 nan 0.000 0.448 9 V N 3.846 124.021 119.914 0.434 0.000 2.409 9 V HA 0.611 4.732 4.120 0.001 0.000 0.291 9 V C -1.048 175.402 176.094 0.594 0.000 1.020 9 V CA -0.703 61.823 62.300 0.377 0.000 0.848 9 V CB 0.353 32.345 31.823 0.281 0.000 0.990 9 V HN 0.755 nan 8.190 nan 0.000 0.430 10 Y N 1.691 122.164 120.300 0.289 0.000 2.713 10 Y HA 0.773 5.323 4.550 0.001 0.000 0.335 10 Y C -0.348 175.654 175.900 0.170 0.000 1.222 10 Y CA -1.262 57.061 58.100 0.372 0.000 1.061 10 Y CB 0.952 39.553 38.460 0.235 0.000 1.314 10 Y HN 0.549 nan 8.280 nan 0.000 0.453 11 S N 0.881 116.825 115.700 0.406 0.000 2.608 11 S HA 0.467 4.937 4.470 0.001 0.000 0.291 11 S C 0.727 175.459 174.600 0.219 0.000 1.146 11 S CA -0.537 57.790 58.200 0.212 0.000 1.043 11 S CB 2.235 65.679 63.200 0.406 0.000 1.037 11 S HN 1.029 nan 8.310 nan 0.000 0.520 12 R N 0.613 121.169 120.500 0.092 0.000 2.066 12 R HA -0.038 4.303 4.340 0.001 0.000 0.232 12 R C 0.107 176.290 176.300 -0.196 0.000 1.131 12 R CA 1.140 57.181 56.100 -0.099 0.000 0.955 12 R CB -0.197 29.946 30.300 -0.262 0.000 0.851 12 R HN 0.779 nan 8.270 nan 0.000 0.432 13 H N -0.224 118.957 119.070 0.185 0.000 2.616 13 H HA 0.335 4.891 4.556 0.001 0.000 0.353 13 H C -2.297 173.131 175.328 0.167 0.000 1.170 13 H CA -2.848 53.287 56.048 0.144 0.000 1.212 13 H CB 1.093 30.924 29.762 0.114 0.000 1.653 13 H HN 0.047 nan 8.280 nan 0.000 0.537 14 P HA -0.028 nan 4.420 nan 0.000 0.261 14 P C -0.547 176.880 177.300 0.212 0.000 1.173 14 P CA 0.138 63.362 63.100 0.207 0.000 0.760 14 P CB 0.242 32.027 31.700 0.142 0.000 0.783 15 A N 3.948 126.921 122.820 0.255 0.000 2.491 15 A HA 0.163 4.483 4.320 0.001 0.000 0.261 15 A C 0.178 177.854 177.584 0.154 0.000 1.101 15 A CA 0.184 52.384 52.037 0.271 0.000 0.772 15 A CB -0.328 18.964 19.000 0.486 0.000 1.043 15 A HN 0.537 nan 8.150 nan 0.000 0.501 16 E N 2.562 122.814 120.200 0.087 0.000 2.241 16 E HA 0.170 4.521 4.350 0.001 0.000 0.263 16 E C -1.045 175.563 176.600 0.013 0.000 0.882 16 E CA -1.020 55.407 56.400 0.046 0.000 0.769 16 E CB 1.261 30.975 29.700 0.024 0.000 1.185 16 E HN 0.702 nan 8.360 nan 0.000 0.415 17 N N 1.427 120.144 118.700 0.030 0.000 2.411 17 N HA 0.064 4.804 4.740 0.001 0.000 0.261 17 N C 0.980 176.483 175.510 -0.012 0.000 1.248 17 N CA 1.263 54.324 53.050 0.018 0.000 0.885 17 N CB 1.064 39.575 38.487 0.040 0.000 1.062 17 N HN 0.932 nan 8.380 nan 0.000 0.471 18 G N 1.169 109.947 108.800 -0.038 0.000 2.175 18 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 18 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 18 G C 0.199 175.058 174.900 -0.068 0.000 0.982 18 G CA 0.244 45.318 45.100 -0.044 0.000 0.641 18 G HN 0.623 nan 8.290 nan 0.000 0.527 19 K N 1.088 121.434 120.400 -0.091 0.000 2.206 19 K HA 0.607 4.928 4.320 0.001 0.000 0.264 19 K C 0.523 177.025 176.600 -0.163 0.000 0.967 19 K CA -0.078 56.149 56.287 -0.099 0.000 0.844 19 K CB 1.197 33.657 32.500 -0.068 0.000 1.099 19 K HN 0.133 nan 8.250 nan 0.000 0.441 20 S N 3.053 118.664 115.700 -0.149 0.000 2.560 20 S HA 0.075 4.545 4.470 0.001 0.000 0.284 20 S C -0.323 174.176 174.600 -0.168 0.000 1.327 20 S CA -0.049 58.034 58.200 -0.194 0.000 1.055 20 S CB 0.168 63.281 63.200 -0.145 0.000 0.868 20 S HN 0.768 nan 8.310 nan 0.000 0.506 21 N N 1.605 120.155 118.700 -0.250 0.000 3.344 21 N HA 0.495 5.235 4.740 0.001 0.000 0.296 21 N C -2.067 173.423 175.510 -0.034 0.000 1.571 21 N CA -0.586 52.445 53.050 -0.032 0.000 0.844 21 N CB 0.832 39.249 38.487 -0.117 0.000 1.718 21 N HN 0.516 nan 8.380 nan 0.000 0.589 22 F N 0.926 121.019 119.950 0.239 0.000 2.507 22 F HA 0.488 5.015 4.527 0.001 0.000 0.325 22 F C -0.044 175.751 175.800 -0.008 0.000 1.116 22 F CA -0.772 57.325 58.000 0.162 0.000 0.930 22 F CB 1.578 40.597 39.000 0.031 0.000 1.146 22 F HN 0.210 nan 8.300 nan 0.000 0.447 23 L N 5.217 126.294 121.223 -0.242 0.000 2.264 23 L HA 0.502 4.842 4.340 0.001 0.000 0.289 23 L C -0.877 175.754 176.870 -0.398 0.000 1.044 23 L CA -0.147 54.187 54.840 -0.843 0.000 0.807 23 L CB 0.199 41.301 42.059 -1.594 0.000 1.192 23 L HN 0.441 nan 8.230 nan 0.000 0.425 24 N N 3.843 122.254 118.700 -0.481 0.000 2.362 24 N HA 0.387 5.128 4.740 0.001 0.000 0.298 24 N C -1.389 173.896 175.510 -0.375 0.000 1.048 24 N CA -0.318 52.465 53.050 -0.445 0.000 0.858 24 N CB 1.843 39.790 38.487 -0.900 0.000 1.218 24 N HN 0.618 nan 8.380 nan 0.000 0.488 25 c N 3.866 122.432 118.600 -0.058 0.000 2.316 25 c HA 0.411 4.981 4.570 0.001 0.000 0.324 25 c C -0.981 173.291 174.090 0.304 0.000 1.226 25 c CA -0.760 55.624 56.329 0.092 0.000 1.450 25 c CB -1.300 41.240 42.510 0.051 0.000 2.123 25 c HN 0.664 nan 8.230 nan 0.000 0.454 26 Y N 6.718 127.174 120.300 0.260 0.000 2.353 26 Y HA 0.565 5.115 4.550 0.001 0.000 0.340 26 Y C -0.022 176.050 175.900 0.287 0.000 0.972 26 Y CA -0.570 57.731 58.100 0.335 0.000 1.157 26 Y CB 1.166 39.882 38.460 0.428 0.000 1.157 26 Y HN 0.662 nan 8.280 nan 0.000 0.495 27 V N 3.668 123.570 119.914 -0.020 0.000 2.435 27 V HA 0.936 5.056 4.120 0.001 0.000 0.290 27 V C -0.467 175.634 176.094 0.011 0.000 1.030 27 V CA -0.272 62.009 62.300 -0.031 0.000 0.881 27 V CB 0.841 32.621 31.823 -0.071 0.000 0.983 27 V HN 0.825 nan 8.190 nan 0.000 0.445 28 S N 1.775 117.530 115.700 0.092 0.000 2.625 28 S HA 0.834 5.304 4.470 0.001 0.000 0.271 28 S C 0.618 175.347 174.600 0.215 0.000 1.161 28 S CA 0.001 58.261 58.200 0.100 0.000 0.820 28 S CB 1.184 64.263 63.200 -0.203 0.000 1.137 28 S HN 2.614 nan 8.310 nan 0.000 0.470 29 G N 0.333 109.189 108.800 0.093 0.000 2.168 29 G HA2 -0.206 3.755 3.960 0.001 0.000 0.257 29 G HA3 -0.206 3.755 3.960 0.001 0.000 0.257 29 G C -0.188 174.791 174.900 0.131 0.000 0.997 29 G CA 0.686 45.837 45.100 0.085 0.000 0.708 29 G HN 1.647 nan 8.290 nan 0.000 0.520 30 F N -0.806 119.191 119.950 0.079 0.000 2.432 30 F HA 0.895 5.423 4.527 0.001 0.000 0.329 30 F C 0.112 176.085 175.800 0.288 0.000 1.076 30 F CA -1.664 56.356 58.000 0.033 0.000 1.018 30 F CB 1.449 40.293 39.000 -0.261 0.000 1.201 30 F HN 0.162 nan 8.300 nan 0.000 0.489 31 H N 1.900 121.204 119.070 0.390 0.000 3.087 31 H HA 0.317 4.874 4.556 0.001 0.000 0.348 31 H C -2.988 172.622 175.328 0.471 0.000 1.092 31 H CA -1.530 54.781 56.048 0.437 0.000 1.285 31 H CB 3.041 32.935 29.762 0.221 0.000 1.875 31 H HN 0.487 nan 8.280 nan 0.000 0.512 32 P HA 0.033 nan 4.420 nan 0.000 0.286 32 P C 0.692 178.101 177.300 0.182 0.000 1.293 32 P CA -0.085 63.102 63.100 0.145 0.000 0.770 32 P CB 0.895 32.649 31.700 0.090 0.000 1.206 33 S N -2.448 113.074 115.700 -0.297 0.000 2.436 33 S HA -0.030 4.441 4.470 0.001 0.000 0.228 33 S C 0.503 175.091 174.600 -0.020 0.000 1.014 33 S CA 0.312 58.191 58.200 -0.535 0.000 0.950 33 S CB -0.962 61.411 63.200 -1.379 0.000 0.784 33 S HN 0.315 nan 8.310 nan 0.000 0.504 34 D N 1.671 122.044 120.400 -0.045 0.000 2.487 34 D HA 0.455 5.095 4.640 0.001 0.000 0.243 34 D C -0.549 175.757 176.300 0.009 0.000 1.154 34 D CA 0.647 54.623 54.000 -0.040 0.000 0.876 34 D CB 0.487 41.237 40.800 -0.084 0.000 1.161 34 D HN 0.430 nan 8.370 nan 0.000 0.478 35 I N 1.170 121.718 120.570 -0.036 0.000 2.787 35 I HA 0.162 4.333 4.170 0.001 0.000 0.294 35 I C -1.289 174.743 176.117 -0.141 0.000 1.365 35 I CA -0.650 60.586 61.300 -0.106 0.000 1.029 35 I CB 1.993 39.787 38.000 -0.344 0.000 1.313 35 I HN 0.113 nan 8.210 nan 0.000 0.431 36 E N 6.068 126.166 120.200 -0.170 0.000 2.145 36 E HA 0.628 4.978 4.350 0.001 0.000 0.270 36 E C -1.844 174.578 176.600 -0.297 0.000 0.906 36 E CA -0.613 55.675 56.400 -0.187 0.000 0.761 36 E CB 1.809 31.433 29.700 -0.127 0.000 1.116 36 E HN 0.398 nan 8.360 nan 0.000 0.408 37 V N 5.000 124.640 119.914 -0.456 0.000 2.525 37 V HA 0.370 4.491 4.120 0.001 0.000 0.299 37 V C -0.704 175.113 176.094 -0.462 0.000 1.034 37 V CA -0.878 61.034 62.300 -0.646 0.000 0.863 37 V CB 1.928 32.918 31.823 -1.388 0.000 0.999 37 V HN 0.708 nan 8.190 nan 0.000 0.423 38 D N 3.958 124.197 120.400 -0.267 0.000 2.619 38 D HA 0.590 5.230 4.640 0.001 0.000 0.241 38 D C -0.825 175.415 176.300 -0.100 0.000 1.087 38 D CA -0.356 53.561 54.000 -0.140 0.000 0.851 38 D CB 3.088 43.835 40.800 -0.088 0.000 1.474 38 D HN 0.299 nan 8.370 nan 0.000 0.478 39 L N 1.813 123.005 121.223 -0.051 0.000 2.307 39 L HA 0.474 4.814 4.340 0.001 0.000 0.282 39 L C -0.321 176.551 176.870 0.004 0.000 1.051 39 L CA -0.628 54.195 54.840 -0.027 0.000 0.804 39 L CB 1.081 43.118 42.059 -0.037 0.000 1.197 39 L HN 0.116 nan 8.230 nan 0.000 0.431 40 L N 3.710 124.949 121.223 0.027 0.000 2.346 40 L HA 0.547 4.888 4.340 0.001 0.000 0.276 40 L C -0.318 176.558 176.870 0.011 0.000 1.006 40 L CA -0.646 54.203 54.840 0.015 0.000 0.817 40 L CB 1.897 43.953 42.059 -0.004 0.000 1.272 40 L HN 0.501 nan 8.230 nan 0.000 0.421 41 K N 3.381 123.744 120.400 -0.061 0.000 2.425 41 K HA 0.267 4.588 4.320 0.001 0.000 0.259 41 K C -0.340 176.139 176.600 -0.201 0.000 0.978 41 K CA -0.451 55.677 56.287 -0.264 0.000 0.883 41 K CB 0.585 32.993 32.500 -0.153 0.000 1.110 41 K HN 0.662 nan 8.250 nan 0.000 0.436 42 N N 3.203 121.762 118.700 -0.234 0.000 2.708 42 N HA -0.233 4.508 4.740 0.001 0.000 0.249 42 N C 0.559 176.027 175.510 -0.070 0.000 1.097 42 N CA 1.504 54.478 53.050 -0.126 0.000 0.710 42 N CB -1.196 37.226 38.487 -0.108 0.000 1.032 42 N HN 1.098 nan 8.380 nan 0.000 0.551 43 G N -1.102 107.663 108.800 -0.059 0.000 2.234 43 G HA2 -0.295 3.665 3.960 0.001 0.000 0.235 43 G HA3 -0.295 3.665 3.960 0.001 0.000 0.235 43 G C -0.211 174.671 174.900 -0.030 0.000 0.997 43 G CA 0.399 45.479 45.100 -0.033 0.000 0.623 43 G HN 0.516 nan 8.290 nan 0.000 0.514 44 E N 0.676 120.855 120.200 -0.036 0.000 2.216 44 E HA 0.442 4.792 4.350 0.001 0.000 0.279 44 E C 0.485 177.075 176.600 -0.017 0.000 0.997 44 E CA -0.850 55.535 56.400 -0.024 0.000 0.817 44 E CB 1.220 30.906 29.700 -0.023 0.000 1.096 44 E HN 0.333 nan 8.360 nan 0.000 0.393 45 R N 3.739 124.232 120.500 -0.012 0.000 2.449 45 R HA 0.080 4.421 4.340 0.001 0.000 0.296 45 R C -0.437 175.865 176.300 0.003 0.000 1.047 45 R CA -0.141 55.955 56.100 -0.008 0.000 1.018 45 R CB 0.154 30.446 30.300 -0.013 0.000 0.962 45 R HN 0.494 nan 8.270 nan 0.000 0.428 46 I N 4.696 125.274 120.570 0.013 0.000 2.496 46 I HA -0.033 4.137 4.170 0.001 0.000 0.285 46 I C 1.433 177.559 176.117 0.015 0.000 1.080 46 I CA 0.024 61.338 61.300 0.023 0.000 1.404 46 I CB 1.363 39.387 38.000 0.040 0.000 1.403 46 I HN 0.747 nan 8.210 nan 0.000 0.539 47 E N 4.769 124.978 120.200 0.014 0.000 2.005 47 E HA -0.112 4.239 4.350 0.001 0.000 0.191 47 E C 0.648 177.254 176.600 0.010 0.000 0.987 47 E CA 1.172 57.579 56.400 0.011 0.000 0.814 47 E CB 0.093 29.799 29.700 0.009 0.000 0.772 47 E HN 0.468 nan 8.360 nan 0.000 0.453 48 K N 1.522 121.925 120.400 0.006 0.000 3.226 48 K HA 0.153 4.474 4.320 0.001 0.000 0.268 48 K C -0.834 175.752 176.600 -0.023 0.000 1.217 48 K CA -0.302 55.983 56.287 -0.003 0.000 1.242 48 K CB 0.450 32.950 32.500 -0.000 0.000 1.389 48 K HN -0.070 nan 8.250 nan 0.000 0.406 49 V N 1.849 121.755 119.914 -0.014 0.000 2.508 49 V HA 0.024 4.144 4.120 0.001 0.000 0.281 49 V C 0.590 176.624 176.094 -0.100 0.000 1.041 49 V CA 0.015 62.291 62.300 -0.039 0.000 1.016 49 V CB 0.756 32.605 31.823 0.043 0.000 0.984 49 V HN 0.391 nan 8.190 nan 0.000 0.478 50 E N 4.045 124.028 120.200 -0.363 0.000 2.239 50 E HA 0.567 4.918 4.350 0.001 0.000 0.261 50 E C -0.799 175.401 176.600 -0.666 0.000 1.016 50 E CA -0.668 55.399 56.400 -0.555 0.000 0.882 50 E CB 1.649 30.899 29.700 -0.750 0.000 1.190 50 E HN 0.902 nan 8.360 nan 0.000 0.415 51 H N -1.942 116.803 119.070 -0.542 0.000 2.980 51 H HA 0.345 4.902 4.556 0.002 0.000 0.367 51 H C -0.798 174.458 175.328 -0.120 0.000 1.206 51 H CA -1.009 54.739 56.048 -0.499 0.000 1.126 51 H CB 0.962 30.044 29.762 -1.133 0.000 1.838 51 H HN 0.521 nan 8.280 nan 0.000 0.552 52 S N 1.145 116.908 115.700 0.105 0.000 2.600 52 S HA 0.068 4.539 4.470 0.001 0.000 0.265 52 S C -0.153 174.499 174.600 0.087 0.000 1.325 52 S CA -0.691 57.580 58.200 0.117 0.000 1.002 52 S CB 0.529 63.846 63.200 0.195 0.000 0.921 52 S HN 0.587 nan 8.310 nan 0.000 0.554 53 D N 0.764 121.196 120.400 0.053 0.000 2.345 53 D HA 0.182 4.823 4.640 0.001 0.000 0.247 53 D C 0.055 176.380 176.300 0.042 0.000 1.108 53 D CA -0.372 53.655 54.000 0.046 0.000 0.894 53 D CB 0.514 41.325 40.800 0.017 0.000 1.203 53 D HN 0.482 nan 8.370 nan 0.000 0.430 54 L N 1.941 123.195 121.223 0.052 0.000 2.584 54 L HA 0.076 4.416 4.340 0.001 0.000 0.272 54 L C 0.187 177.057 176.870 -0.001 0.000 1.195 54 L CA 1.022 55.882 54.840 0.034 0.000 0.920 54 L CB 0.099 42.181 42.059 0.038 0.000 1.173 54 L HN 0.264 nan 8.230 nan 0.000 0.489 55 S N 3.888 119.487 115.700 -0.167 0.000 2.720 55 S HA 0.876 5.347 4.470 0.001 0.000 0.287 55 S C -1.088 173.302 174.600 -0.351 0.000 1.168 55 S CA -0.517 57.489 58.200 -0.324 0.000 0.832 55 S CB 0.933 63.851 63.200 -0.471 0.000 1.166 55 S HN 0.499 nan 8.310 nan 0.000 0.493 56 F N -0.668 119.123 119.950 -0.264 0.000 2.643 56 F HA 0.833 5.361 4.527 0.001 0.000 0.314 56 F C -0.171 175.667 175.800 0.063 0.000 1.096 56 F CA -0.935 56.953 58.000 -0.186 0.000 0.953 56 F CB 0.902 39.675 39.000 -0.378 0.000 1.345 56 F HN 0.389 nan 8.300 nan 0.000 0.468 57 S N 0.346 116.219 115.700 0.289 0.000 2.713 57 S HA 0.311 4.782 4.470 0.001 0.000 0.277 57 S C 0.878 175.452 174.600 -0.042 0.000 1.168 57 S CA -0.912 57.367 58.200 0.131 0.000 0.994 57 S CB 1.242 64.501 63.200 0.098 0.000 1.054 57 S HN 0.684 nan 8.310 nan 0.000 0.555 58 K N 0.897 121.209 120.400 -0.146 0.000 2.209 58 K HA -0.127 4.194 4.320 0.001 0.000 0.204 58 K C 0.794 177.102 176.600 -0.487 0.000 1.048 58 K CA 1.460 57.559 56.287 -0.315 0.000 0.940 58 K CB -0.265 32.111 32.500 -0.207 0.000 0.729 58 K HN 0.614 nan 8.250 nan 0.000 0.451 59 D N -1.481 118.754 120.400 -0.276 0.000 2.319 59 D HA -0.117 4.524 4.640 0.001 0.000 0.230 59 D C -0.116 176.138 176.300 -0.077 0.000 1.094 59 D CA -0.113 53.775 54.000 -0.188 0.000 0.856 59 D CB -0.446 40.327 40.800 -0.044 0.000 0.915 59 D HN 0.352 nan 8.370 nan 0.000 0.517 60 W N -0.010 121.259 121.300 -0.051 0.000 1.628 60 W HA -0.294 4.366 4.660 0.000 0.000 0.245 60 W C 0.413 176.714 176.519 -0.364 0.000 0.995 60 W CA 0.497 57.696 57.345 -0.244 0.000 0.424 60 W CB -2.435 26.838 29.460 -0.311 0.000 2.004 60 W HN 0.202 nan 8.180 nan 0.000 1.271 61 S N 0.838 116.517 115.700 -0.035 0.000 2.576 61 S HA 0.559 5.030 4.470 0.001 0.000 0.276 61 S C -0.160 174.269 174.600 -0.285 0.000 1.339 61 S CA -0.574 57.555 58.200 -0.119 0.000 1.039 61 S CB 0.757 63.955 63.200 -0.004 0.000 0.902 61 S HN 0.070 nan 8.310 nan 0.000 0.516 62 F N 1.706 121.438 119.950 -0.364 0.000 2.370 62 F HA 0.551 5.078 4.527 0.000 0.000 0.324 62 F C 0.253 175.697 175.800 -0.592 0.000 1.116 62 F CA -0.613 57.046 58.000 -0.568 0.000 1.123 62 F CB 0.737 39.201 39.000 -0.892 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.407 119.876 120.300 -0.028 0.000 2.534 63 Y HA 0.841 5.391 4.550 0.001 0.000 0.345 63 Y C -2.007 174.057 175.900 0.273 0.000 1.031 63 Y CA -1.872 56.278 58.100 0.083 0.000 1.022 63 Y CB 1.159 39.656 38.460 0.062 0.000 1.292 63 Y HN 0.465 nan 8.280 nan 0.000 0.459 64 L N 3.752 125.273 121.223 0.497 0.000 2.472 64 L HA 0.517 4.858 4.340 0.001 0.000 0.260 64 L C -1.655 175.546 176.870 0.551 0.000 0.963 64 L CA -1.068 54.050 54.840 0.463 0.000 0.829 64 L CB 2.587 44.911 42.059 0.442 0.000 1.348 64 L HN 0.740 nan 8.230 nan 0.000 0.408 65 L N 2.309 123.834 121.223 0.504 0.000 2.287 65 L HA 0.538 4.878 4.340 0.001 0.000 0.287 65 L C -1.354 175.746 176.870 0.383 0.000 1.022 65 L CA 0.066 55.219 54.840 0.522 0.000 0.814 65 L CB 0.842 43.154 42.059 0.422 0.000 1.217 65 L HN 0.263 nan 8.230 nan 0.000 0.420 66 Y N 5.498 125.976 120.300 0.296 0.000 2.342 66 Y HA 0.609 5.160 4.550 0.002 0.000 0.334 66 Y C -0.636 175.377 175.900 0.188 0.000 1.067 66 Y CA -0.179 58.030 58.100 0.183 0.000 1.128 66 Y CB 1.398 39.898 38.460 0.067 0.000 1.200 66 Y HN 0.586 nan 8.280 nan 0.000 0.464 67 Y N -0.668 119.713 120.300 0.135 0.000 2.552 67 Y HA 0.762 5.312 4.550 0.000 0.000 0.337 67 Y C -0.960 175.001 175.900 0.103 0.000 1.094 67 Y CA -1.233 56.909 58.100 0.071 0.000 1.028 67 Y CB 1.797 40.288 38.460 0.052 0.000 1.321 67 Y HN 0.529 nan 8.280 nan 0.000 0.456 68 T N 1.315 115.987 114.554 0.198 0.000 2.894 68 T HA 0.352 4.702 4.350 0.001 0.000 0.309 68 T C -1.579 173.156 174.700 0.058 0.000 1.208 68 T CA -0.799 61.371 62.100 0.117 0.000 1.016 68 T CB 1.256 70.120 68.868 -0.007 0.000 1.192 68 T HN 0.912 nan 8.240 nan 0.000 0.491 69 E N 3.196 123.318 120.200 -0.130 0.000 2.384 69 E HA 0.511 4.862 4.350 0.001 0.000 0.266 69 E C -0.650 175.882 176.600 -0.114 0.000 1.012 69 E CA -0.517 55.598 56.400 -0.474 0.000 0.901 69 E CB 0.317 29.703 29.700 -0.523 0.000 0.967 69 E HN 0.449 nan 8.360 nan 0.000 0.435 70 F N -0.604 119.098 119.950 -0.412 0.000 2.668 70 F HA 0.530 5.057 4.527 0.000 0.000 0.309 70 F C -1.551 174.080 175.800 -0.281 0.000 1.117 70 F CA -1.397 56.404 58.000 -0.332 0.000 0.951 70 F CB 1.511 40.199 39.000 -0.520 0.000 1.323 70 F HN 0.220 nan 8.300 nan 0.000 0.451 71 T N 3.724 117.990 114.554 -0.480 0.000 2.842 71 T HA 0.502 4.852 4.350 0.001 0.000 0.308 71 T C -2.852 171.583 174.700 -0.443 0.000 1.041 71 T CA -1.154 60.647 62.100 -0.499 0.000 0.964 71 T CB 1.088 69.833 68.868 -0.205 0.000 0.972 71 T HN 0.367 nan 8.240 nan 0.000 0.460 72 P HA 0.328 nan 4.420 nan 0.000 0.271 72 P C 0.070 177.398 177.300 0.048 0.000 1.216 72 P CA -0.239 62.748 63.100 -0.187 0.000 0.776 72 P CB 0.622 32.250 31.700 -0.120 0.000 0.881 73 T N -2.267 112.408 114.554 0.202 0.000 2.742 73 T HA 0.320 4.671 4.350 0.001 0.000 0.282 73 T C 0.904 175.708 174.700 0.174 0.000 1.025 73 T CA -0.594 61.594 62.100 0.145 0.000 1.020 73 T CB 1.356 70.292 68.868 0.113 0.000 1.317 73 T HN 0.350 nan 8.240 nan 0.000 0.538 74 E N -0.000 120.268 120.200 0.113 0.000 2.112 74 E HA -0.020 4.331 4.350 0.001 0.000 0.190 74 E C 1.707 178.366 176.600 0.098 0.000 0.979 74 E CA 0.759 57.217 56.400 0.096 0.000 0.814 74 E CB 0.065 29.801 29.700 0.060 0.000 0.762 74 E HN 0.562 nan 8.360 nan 0.000 0.460 75 K N 0.149 120.602 120.400 0.088 0.000 2.202 75 K HA 0.039 4.359 4.320 0.001 0.000 0.201 75 K C 0.014 176.654 176.600 0.067 0.000 1.051 75 K CA 0.058 56.384 56.287 0.065 0.000 0.977 75 K CB 0.338 32.863 32.500 0.041 0.000 0.792 75 K HN 0.020 nan 8.250 nan 0.000 0.469 76 D N 3.388 123.841 120.400 0.089 0.000 2.401 76 D HA -0.033 4.607 4.640 0.001 0.000 0.254 76 D C -0.186 176.146 176.300 0.053 0.000 1.192 76 D CA 0.483 54.495 54.000 0.019 0.000 0.885 76 D CB 0.736 41.553 40.800 0.028 0.000 1.147 76 D HN 0.263 nan 8.370 nan 0.000 0.478 77 E N 2.100 122.259 120.200 -0.067 0.000 2.197 77 E HA 0.366 4.717 4.350 0.001 0.000 0.281 77 E C -0.997 175.523 176.600 -0.134 0.000 0.995 77 E CA -0.692 55.727 56.400 0.033 0.000 0.808 77 E CB 0.925 30.648 29.700 0.038 0.000 1.093 77 E HN 0.293 nan 8.360 nan 0.000 0.394 78 Y N 1.279 121.734 120.300 0.258 0.000 2.509 78 Y HA 0.702 5.252 4.550 0.001 0.000 0.341 78 Y C 0.135 176.130 175.900 0.158 0.000 1.038 78 Y CA -0.626 57.563 58.100 0.149 0.000 1.089 78 Y CB 2.452 40.921 38.460 0.014 0.000 1.241 78 Y HN 0.830 nan 8.280 nan 0.000 0.468 79 A N 0.584 123.532 122.820 0.212 0.000 2.602 79 A HA 0.666 4.987 4.320 0.001 0.000 0.290 79 A C -1.908 175.717 177.584 0.069 0.000 1.114 79 A CA -0.736 51.385 52.037 0.140 0.000 0.683 79 A CB 1.124 20.178 19.000 0.090 0.000 1.281 79 A HN 0.819 nan 8.150 nan 0.000 0.416 80 c N 0.739 119.367 118.600 0.046 0.000 2.369 80 c HA 0.811 5.382 4.570 0.001 0.000 0.322 80 c C 0.045 174.117 174.090 -0.030 0.000 1.258 80 c CA -0.484 55.840 56.329 -0.009 0.000 1.487 80 c CB 0.321 42.827 42.510 -0.006 0.000 2.165 80 c HN 0.894 nan 8.230 nan 0.000 0.483 81 R N 4.810 125.270 120.500 -0.066 0.000 2.229 81 R HA 0.712 5.053 4.340 0.001 0.000 0.332 81 R C -1.503 174.724 176.300 -0.123 0.000 0.989 81 R CA -0.249 55.807 56.100 -0.073 0.000 0.842 81 R CB 0.931 31.194 30.300 -0.062 0.000 1.119 81 R HN 0.665 nan 8.270 nan 0.000 0.456 82 V N 4.753 124.601 119.914 -0.111 0.000 2.448 82 V HA 0.367 4.487 4.120 0.001 0.000 0.295 82 V C -0.359 175.672 176.094 -0.105 0.000 1.025 82 V CA -0.848 61.362 62.300 -0.150 0.000 0.859 82 V CB 1.684 33.411 31.823 -0.160 0.000 0.988 82 V HN 0.843 nan 8.190 nan 0.000 0.431 83 N N 2.404 121.037 118.700 -0.112 0.000 2.284 83 N HA 0.536 5.277 4.740 0.001 0.000 0.300 83 N C -1.469 174.028 175.510 -0.021 0.000 1.047 83 N CA -0.552 52.461 53.050 -0.061 0.000 0.821 83 N CB 1.351 39.798 38.487 -0.067 0.000 1.337 83 N HN 0.876 nan 8.380 nan 0.000 0.482 84 H N 2.199 121.205 119.070 -0.107 0.000 3.037 84 H HA 0.087 4.644 4.556 0.001 0.000 0.355 84 H C 0.043 175.347 175.328 -0.039 0.000 1.263 84 H CA -0.531 55.462 56.048 -0.093 0.000 1.129 84 H CB 2.010 31.706 29.762 -0.110 0.000 1.861 84 H HN 0.365 nan 8.280 nan 0.000 0.546 85 V N 2.896 122.502 119.914 -0.514 0.000 2.568 85 V HA -0.219 3.901 4.120 0.001 0.000 0.253 85 V C 2.112 178.174 176.094 -0.053 0.000 1.072 85 V CA 2.997 65.144 62.300 -0.255 0.000 1.084 85 V CB -0.619 31.034 31.823 -0.283 0.000 0.676 85 V HN 0.913 nan 8.190 nan 0.000 0.469 86 T N -1.984 112.643 114.554 0.123 0.000 3.035 86 T HA 0.099 4.449 4.350 0.001 0.000 0.268 86 T C 0.644 175.413 174.700 0.115 0.000 1.109 86 T CA 0.394 62.606 62.100 0.187 0.000 1.119 86 T CB -0.360 68.695 68.868 0.311 0.000 0.900 86 T HN 0.373 nan 8.240 nan 0.000 0.503 87 L N 2.364 123.646 121.223 0.098 0.000 2.295 87 L HA 0.409 4.750 4.340 0.001 0.000 0.285 87 L C 1.561 178.444 176.870 0.023 0.000 1.035 87 L CA -0.660 54.212 54.840 0.053 0.000 0.806 87 L CB 1.741 43.828 42.059 0.046 0.000 1.214 87 L HN 0.164 nan 8.230 nan 0.000 0.426 88 S N 1.071 116.781 115.700 0.016 0.000 2.461 88 S HA -0.007 4.464 4.470 0.001 0.000 0.228 88 S C 0.514 175.114 174.600 -0.001 0.000 1.005 88 S CA 0.187 58.391 58.200 0.006 0.000 0.942 88 S CB 0.105 63.309 63.200 0.007 0.000 0.776 88 S HN 0.651 nan 8.310 nan 0.000 0.514 89 Q N 1.084 120.884 119.800 0.001 0.000 2.345 89 Q HA 0.546 4.887 4.340 0.001 0.000 0.275 89 Q C -3.235 172.760 176.000 -0.008 0.000 1.063 89 Q CA -2.050 53.750 55.803 -0.005 0.000 0.819 89 Q CB 1.899 30.635 28.738 -0.003 0.000 1.356 89 Q HN -0.005 nan 8.270 nan 0.000 0.418 90 P HA 0.004 nan 4.420 nan 0.000 0.261 90 P C -1.242 176.046 177.300 -0.020 0.000 1.183 90 P CA 0.173 63.258 63.100 -0.025 0.000 0.761 90 P CB 0.384 32.064 31.700 -0.033 0.000 0.785 91 K N 4.100 124.487 120.400 -0.023 0.000 2.201 91 K HA 0.310 4.630 4.320 0.001 0.000 0.278 91 K C -0.501 176.090 176.600 -0.015 0.000 1.027 91 K CA -0.536 55.742 56.287 -0.014 0.000 0.909 91 K CB 0.454 32.947 32.500 -0.011 0.000 1.062 91 K HN 0.335 nan 8.250 nan 0.000 0.465 92 I N 5.259 125.828 120.570 -0.001 0.000 2.339 92 I HA 0.217 4.388 4.170 0.001 0.000 0.290 92 I C -0.379 175.753 176.117 0.025 0.000 0.994 92 I CA -0.827 60.478 61.300 0.008 0.000 1.191 92 I CB 1.315 39.322 38.000 0.010 0.000 1.343 92 I HN 0.283 nan 8.210 nan 0.000 0.458 93 V N 7.087 127.024 119.914 0.039 0.000 2.378 93 V HA 0.323 4.444 4.120 0.001 0.000 0.288 93 V C 0.378 176.532 176.094 0.099 0.000 1.016 93 V CA -1.007 61.333 62.300 0.066 0.000 0.840 93 V CB 1.626 33.494 31.823 0.075 0.000 0.994 93 V HN 0.627 nan 8.190 nan 0.000 0.431 94 K N 3.066 123.528 120.400 0.104 0.000 2.237 94 K HA 0.190 4.511 4.320 0.001 0.000 0.270 94 K C -0.491 176.239 176.600 0.216 0.000 1.015 94 K CA -0.433 55.942 56.287 0.147 0.000 0.949 94 K CB 1.145 33.708 32.500 0.104 0.000 0.976 94 K HN 0.685 nan 8.250 nan 0.000 0.472 95 W N 3.768 125.125 121.300 0.094 0.000 2.356 95 W HA 0.051 4.712 4.660 0.002 0.000 0.311 95 W C -0.579 176.012 176.519 0.119 0.000 1.328 95 W CA -0.012 57.399 57.345 0.110 0.000 1.251 95 W CB 0.405 29.937 29.460 0.121 0.000 1.280 95 W HN 0.414 nan 8.180 nan 0.000 0.524 96 D N 5.477 125.630 120.400 -0.412 0.000 2.492 96 D HA 0.171 4.811 4.640 0.001 0.000 0.248 96 D C 1.271 177.140 176.300 -0.717 0.000 1.101 96 D CA -0.603 53.084 54.000 -0.522 0.000 0.840 96 D CB 1.298 41.982 40.800 -0.193 0.000 1.209 96 D HN 0.655 nan 8.370 nan 0.000 0.524 97 R N 2.107 122.071 120.500 -0.893 0.000 2.285 97 R HA 0.003 4.344 4.340 0.001 0.000 0.213 97 R C -0.184 176.021 176.300 -0.158 0.000 1.068 97 R CA 0.753 56.542 56.100 -0.518 0.000 1.004 97 R CB 0.141 30.181 30.300 -0.434 0.000 0.873 97 R HN 0.162 nan 8.270 nan 0.000 0.467 98 D N -0.063 120.242 120.400 -0.158 0.000 2.339 98 D HA 0.144 4.784 4.640 0.001 0.000 0.217 98 D C 0.343 176.621 176.300 -0.037 0.000 1.050 98 D CA 0.470 54.430 54.000 -0.068 0.000 0.856 98 D CB 0.356 41.117 40.800 -0.065 0.000 0.922 98 D HN 0.179 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.580 119.600 -0.034 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.305 55.300 0.008 0.000 0.988 99 M CB 0.000 32.606 32.600 0.009 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411