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 2x4q_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 0.000 176.186 176.117 0.116 0.000 1.063 1 I CA 0.000 61.316 61.300 0.026 0.000 1.566 1 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 2 Q N 5.672 125.551 119.800 0.132 0.000 2.337 2 Q HA 0.501 4.841 4.340 -0.000 0.000 0.260 2 Q C -1.133 175.001 176.000 0.223 0.000 0.982 2 Q CA -0.736 55.193 55.803 0.209 0.000 0.734 2 Q CB 2.794 31.622 28.738 0.150 0.000 1.272 2 Q HN 0.445 nan 8.270 nan 0.000 0.461 3 R N 1.020 121.702 120.500 0.303 0.000 2.346 3 R HA 0.436 4.776 4.340 -0.000 0.000 0.311 3 R C -0.417 176.021 176.300 0.230 0.000 0.983 3 R CA -0.417 55.825 56.100 0.236 0.000 0.880 3 R CB 1.432 31.864 30.300 0.220 0.000 1.100 3 R HN 0.377 nan 8.270 nan 0.000 0.453 4 T N 4.871 119.519 114.554 0.156 0.000 2.884 4 T HA 0.189 4.539 4.350 -0.000 0.000 0.298 4 T C -2.207 172.526 174.700 0.055 0.000 0.998 4 T CA -1.434 60.725 62.100 0.099 0.000 1.124 4 T CB 0.898 69.822 68.868 0.094 0.000 0.931 4 T HN 0.299 nan 8.240 nan 0.000 0.531 5 P HA 0.255 nan 4.420 nan 0.000 0.271 5 P C -0.524 176.799 177.300 0.038 0.000 1.218 5 P CA -0.429 62.673 63.100 0.003 0.000 0.780 5 P CB 0.511 32.071 31.700 -0.233 0.000 0.901 6 K N 2.420 122.866 120.400 0.077 0.000 2.206 6 K HA 0.544 4.864 4.320 -0.000 0.000 0.264 6 K C -0.395 176.242 176.600 0.062 0.000 0.967 6 K CA -0.489 55.839 56.287 0.068 0.000 0.844 6 K CB 0.903 33.453 32.500 0.084 0.000 1.099 6 K HN 0.391 nan 8.250 nan 0.000 0.441 7 I N 2.843 123.456 120.570 0.072 0.000 2.406 7 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 7 I C -0.478 175.735 176.117 0.161 0.000 0.999 7 I CA -0.681 60.675 61.300 0.094 0.000 1.124 7 I CB 1.738 39.771 38.000 0.055 0.000 1.289 7 I HN 0.370 nan 8.210 nan 0.000 0.441 8 Q N 5.444 125.401 119.800 0.261 0.000 2.340 8 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 8 Q C -1.296 174.984 176.000 0.466 0.000 1.031 8 Q CA -0.913 55.099 55.803 0.349 0.000 0.804 8 Q CB 3.395 32.339 28.738 0.344 0.000 1.286 8 Q HN 0.415 nan 8.270 nan 0.000 0.448 9 V N 3.623 123.789 119.914 0.421 0.000 2.448 9 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 9 V C -0.925 175.486 176.094 0.530 0.000 1.025 9 V CA -0.704 61.801 62.300 0.342 0.000 0.859 9 V CB 0.212 32.195 31.823 0.267 0.000 0.988 9 V HN 0.789 nan 8.190 nan 0.000 0.431 10 Y N 1.668 122.053 120.300 0.142 0.000 2.741 10 Y HA 0.735 5.285 4.550 -0.000 0.000 0.339 10 Y C -0.404 175.478 175.900 -0.030 0.000 1.226 10 Y CA -1.119 57.105 58.100 0.208 0.000 1.072 10 Y CB 1.005 39.575 38.460 0.185 0.000 1.331 10 Y HN 0.540 nan 8.280 nan 0.000 0.453 11 S N 0.975 116.795 115.700 0.200 0.000 2.608 11 S HA 0.445 4.915 4.470 -0.000 0.000 0.291 11 S C 0.726 175.433 174.600 0.179 0.000 1.146 11 S CA -0.564 57.688 58.200 0.086 0.000 1.043 11 S CB 2.234 65.596 63.200 0.271 0.000 1.037 11 S HN 1.017 nan 8.310 nan 0.000 0.520 12 R N 0.857 121.410 120.500 0.090 0.000 2.080 12 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 12 R C 0.224 176.409 176.300 -0.192 0.000 1.137 12 R CA 1.427 57.486 56.100 -0.069 0.000 0.943 12 R CB -0.226 29.984 30.300 -0.150 0.000 0.846 12 R HN 0.802 nan 8.270 nan 0.000 0.431 13 H N -0.635 118.527 119.070 0.153 0.000 2.710 13 H HA 0.322 4.878 4.556 -0.000 0.000 0.361 13 H C -2.324 173.101 175.328 0.162 0.000 1.175 13 H CA -2.679 53.446 56.048 0.128 0.000 1.206 13 H CB 1.195 31.015 29.762 0.096 0.000 1.750 13 H HN 0.050 nan 8.280 nan 0.000 0.553 14 P HA -0.020 nan 4.420 nan 0.000 0.261 14 P C -0.559 176.877 177.300 0.227 0.000 1.183 14 P CA 0.096 63.330 63.100 0.225 0.000 0.761 14 P CB 0.199 31.992 31.700 0.155 0.000 0.785 15 A N 3.915 126.908 122.820 0.288 0.000 2.484 15 A HA 0.119 4.439 4.320 -0.000 0.000 0.268 15 A C 0.239 177.918 177.584 0.159 0.000 1.114 15 A CA 0.132 52.341 52.037 0.287 0.000 0.780 15 A CB -0.420 18.927 19.000 0.579 0.000 1.061 15 A HN 0.520 nan 8.150 nan 0.000 0.505 16 E N 2.452 122.700 120.200 0.081 0.000 2.176 16 E HA 0.178 4.528 4.350 -0.000 0.000 0.267 16 E C -0.787 175.822 176.600 0.015 0.000 0.893 16 E CA -1.014 55.412 56.400 0.044 0.000 0.761 16 E CB 1.000 30.713 29.700 0.021 0.000 1.133 16 E HN 0.696 nan 8.360 nan 0.000 0.409 17 N N 1.550 120.269 118.700 0.031 0.000 2.301 17 N HA -0.021 4.719 4.740 -0.000 0.000 0.267 17 N C 0.981 176.486 175.510 -0.008 0.000 1.304 17 N CA 1.495 54.558 53.050 0.021 0.000 0.851 17 N CB 0.751 39.257 38.487 0.031 0.000 1.070 17 N HN 0.892 nan 8.380 nan 0.000 0.483 18 G N 1.776 110.558 108.800 -0.029 0.000 2.225 18 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 18 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 18 G C -0.138 174.725 174.900 -0.062 0.000 0.988 18 G CA 0.116 45.193 45.100 -0.038 0.000 0.625 18 G HN 0.561 nan 8.290 nan 0.000 0.527 19 K N 1.745 122.099 120.400 -0.077 0.000 2.183 19 K HA 0.548 4.868 4.320 -0.000 0.000 0.274 19 K C 0.819 177.333 176.600 -0.143 0.000 1.009 19 K CA 0.180 56.414 56.287 -0.088 0.000 0.888 19 K CB 1.680 34.141 32.500 -0.065 0.000 1.078 19 K HN 0.493 nan 8.250 nan 0.000 0.459 20 S N 2.847 118.468 115.700 -0.131 0.000 2.558 20 S HA 0.029 4.499 4.470 -0.000 0.000 0.287 20 S C 0.170 174.692 174.600 -0.131 0.000 1.321 20 S CA -0.213 57.893 58.200 -0.157 0.000 1.048 20 S CB 0.426 63.562 63.200 -0.106 0.000 0.844 20 S HN 0.767 nan 8.310 nan 0.000 0.512 21 N N -0.011 118.597 118.700 -0.153 0.000 3.339 21 N HA 0.469 5.209 4.740 -0.000 0.000 0.275 21 N C -2.212 173.353 175.510 0.092 0.000 1.514 21 N CA -0.697 52.382 53.050 0.050 0.000 0.879 21 N CB 0.912 39.349 38.487 -0.083 0.000 1.557 21 N HN 0.634 nan 8.380 nan 0.000 0.524 22 F N 0.874 120.963 119.950 0.232 0.000 2.529 22 F HA 0.503 5.030 4.527 0.000 0.000 0.320 22 F C -0.084 175.714 175.800 -0.003 0.000 1.118 22 F CA -0.826 57.270 58.000 0.160 0.000 0.915 22 F CB 1.718 40.741 39.000 0.039 0.000 1.161 22 F HN 0.228 nan 8.300 nan 0.000 0.445 23 L N 4.963 126.023 121.223 -0.272 0.000 2.265 23 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 23 L C -0.858 175.751 176.870 -0.435 0.000 1.058 23 L CA -0.169 54.176 54.840 -0.825 0.000 0.809 23 L CB 0.167 41.275 42.059 -1.584 0.000 1.179 23 L HN 0.441 nan 8.230 nan 0.000 0.429 24 N N 3.726 122.110 118.700 -0.526 0.000 2.399 24 N HA 0.364 5.104 4.740 -0.000 0.000 0.295 24 N C -1.343 173.909 175.510 -0.429 0.000 1.048 24 N CA -0.309 52.445 53.050 -0.493 0.000 0.886 24 N CB 1.780 39.669 38.487 -0.997 0.000 1.185 24 N HN 0.595 nan 8.380 nan 0.000 0.487 25 c N 4.098 122.644 118.600 -0.091 0.000 2.321 25 c HA 0.390 4.960 4.570 -0.000 0.000 0.323 25 c C -0.839 173.424 174.090 0.287 0.000 1.191 25 c CA -0.789 55.587 56.329 0.079 0.000 1.455 25 c CB -1.497 41.046 42.510 0.056 0.000 2.083 25 c HN 0.658 nan 8.230 nan 0.000 0.442 26 Y N 6.475 126.938 120.300 0.271 0.000 2.341 26 Y HA 0.568 5.118 4.550 -0.000 0.000 0.340 26 Y C -0.063 176.014 175.900 0.294 0.000 0.997 26 Y CA -0.414 57.889 58.100 0.339 0.000 1.149 26 Y CB 1.127 39.848 38.460 0.434 0.000 1.171 26 Y HN 0.628 nan 8.280 nan 0.000 0.494 27 V N 3.759 123.590 119.914 -0.139 0.000 2.487 27 V HA 0.892 5.011 4.120 -0.000 0.000 0.298 27 V C -0.570 175.487 176.094 -0.061 0.000 1.028 27 V CA -0.367 61.883 62.300 -0.083 0.000 0.860 27 V CB 0.805 32.611 31.823 -0.027 0.000 0.991 27 V HN 0.822 nan 8.190 nan 0.000 0.427 28 S N 2.057 117.747 115.700 -0.017 0.000 2.661 28 S HA 0.897 5.366 4.470 -0.000 0.000 0.285 28 S C 0.709 175.427 174.600 0.197 0.000 1.138 28 S CA -0.098 58.139 58.200 0.062 0.000 0.855 28 S CB 1.388 64.532 63.200 -0.093 0.000 1.136 28 S HN 2.633 nan 8.310 nan 0.000 0.484 29 G N 0.259 109.131 108.800 0.121 0.000 2.153 29 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 29 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 29 G C -0.228 174.766 174.900 0.156 0.000 0.994 29 G CA 0.561 45.729 45.100 0.114 0.000 0.698 29 G HN 1.559 nan 8.290 nan 0.000 0.521 30 F N -0.671 119.332 119.950 0.089 0.000 2.440 30 F HA 0.915 5.442 4.527 0.000 0.000 0.328 30 F C 0.110 176.083 175.800 0.289 0.000 1.070 30 F CA -1.809 56.213 58.000 0.036 0.000 1.011 30 F CB 1.413 40.238 39.000 -0.291 0.000 1.226 30 F HN 0.195 nan 8.300 nan 0.000 0.491 31 H N 1.229 120.548 119.070 0.414 0.000 3.140 31 H HA 0.290 4.845 4.556 -0.000 0.000 0.336 31 H C -2.997 172.618 175.328 0.478 0.000 1.142 31 H CA -1.353 54.967 56.048 0.453 0.000 1.308 31 H CB 2.971 32.882 29.762 0.248 0.000 1.970 31 H HN 0.460 nan 8.280 nan 0.000 0.521 32 P HA 0.046 nan 4.420 nan 0.000 0.312 32 P C 0.662 178.033 177.300 0.119 0.000 1.307 32 P CA 0.006 63.161 63.100 0.092 0.000 0.738 32 P CB 0.688 32.449 31.700 0.103 0.000 1.422 33 S N -3.058 112.502 115.700 -0.234 0.000 2.524 33 S HA 0.031 4.501 4.470 -0.000 0.000 0.216 33 S C 0.033 174.611 174.600 -0.038 0.000 0.987 33 S CA -0.123 57.846 58.200 -0.385 0.000 0.909 33 S CB -1.175 61.395 63.200 -1.049 0.000 0.781 33 S HN 0.280 nan 8.310 nan 0.000 0.521 34 D N 1.794 122.182 120.400 -0.019 0.000 2.382 34 D HA 0.535 5.175 4.640 -0.000 0.000 0.259 34 D C -0.526 175.778 176.300 0.007 0.000 1.224 34 D CA 0.372 54.349 54.000 -0.038 0.000 0.894 34 D CB 0.563 41.316 40.800 -0.079 0.000 1.127 34 D HN 0.391 nan 8.370 nan 0.000 0.487 35 I N 0.967 121.510 120.570 -0.044 0.000 2.787 35 I HA 0.202 4.372 4.170 -0.000 0.000 0.294 35 I C -1.482 174.544 176.117 -0.151 0.000 1.365 35 I CA -0.811 60.427 61.300 -0.104 0.000 1.029 35 I CB 1.918 39.722 38.000 -0.327 0.000 1.313 35 I HN 0.134 nan 8.210 nan 0.000 0.431 36 E N 5.697 125.789 120.200 -0.179 0.000 2.155 36 E HA 0.574 4.924 4.350 -0.000 0.000 0.264 36 E C -1.431 174.984 176.600 -0.308 0.000 0.886 36 E CA -0.449 55.828 56.400 -0.205 0.000 0.752 36 E CB 2.365 31.980 29.700 -0.141 0.000 1.133 36 E HN 0.238 nan 8.360 nan 0.000 0.414 37 V N 3.624 123.239 119.914 -0.498 0.000 2.483 37 V HA 0.408 4.528 4.120 -0.000 0.000 0.297 37 V C -0.770 174.981 176.094 -0.571 0.000 1.027 37 V CA -0.845 61.054 62.300 -0.667 0.000 0.855 37 V CB 1.820 32.923 31.823 -1.199 0.000 0.995 37 V HN 0.652 nan 8.190 nan 0.000 0.424 38 D N 4.142 124.347 120.400 -0.325 0.000 2.619 38 D HA 0.580 5.220 4.640 -0.000 0.000 0.241 38 D C -0.706 175.512 176.300 -0.137 0.000 1.087 38 D CA -0.344 53.537 54.000 -0.198 0.000 0.851 38 D CB 2.948 43.673 40.800 -0.125 0.000 1.474 38 D HN 0.294 nan 8.370 nan 0.000 0.478 39 L N 1.378 122.547 121.223 -0.089 0.000 2.343 39 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 39 L C -0.226 176.640 176.870 -0.008 0.000 1.056 39 L CA -0.752 54.057 54.840 -0.051 0.000 0.804 39 L CB 0.978 42.996 42.059 -0.068 0.000 1.203 39 L HN 0.123 nan 8.230 nan 0.000 0.440 40 L N 2.925 124.169 121.223 0.035 0.000 2.376 40 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 40 L C -0.439 176.478 176.870 0.079 0.000 0.987 40 L CA -0.567 54.297 54.840 0.041 0.000 0.828 40 L CB 2.064 44.135 42.059 0.020 0.000 1.249 40 L HN 0.533 nan 8.230 nan 0.000 0.409 41 K N 3.367 123.786 120.400 0.031 0.000 2.263 41 K HA 0.294 4.613 4.320 -0.000 0.000 0.272 41 K C 0.055 176.575 176.600 -0.133 0.000 1.033 41 K CA -0.287 55.926 56.287 -0.123 0.000 0.884 41 K CB 0.368 32.855 32.500 -0.022 0.000 1.107 41 K HN 0.640 nan 8.250 nan 0.000 0.460 42 N N 3.465 122.053 118.700 -0.187 0.000 2.716 42 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 42 N C 0.438 175.917 175.510 -0.052 0.000 1.033 42 N CA 0.562 53.550 53.050 -0.104 0.000 0.727 42 N CB -0.831 37.600 38.487 -0.093 0.000 0.950 42 N HN 1.052 nan 8.380 nan 0.000 0.541 43 G N -1.132 107.647 108.800 -0.035 0.000 2.199 43 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 43 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 43 G C -0.166 174.724 174.900 -0.015 0.000 0.982 43 G CA 0.516 45.606 45.100 -0.017 0.000 0.632 43 G HN 0.538 nan 8.290 nan 0.000 0.529 44 E N 0.278 120.468 120.200 -0.017 0.000 2.191 44 E HA 0.444 4.794 4.350 -0.000 0.000 0.278 44 E C 0.420 177.018 176.600 -0.004 0.000 0.972 44 E CA -0.893 55.500 56.400 -0.011 0.000 0.804 44 E CB 1.137 30.831 29.700 -0.010 0.000 1.110 44 E HN 0.271 nan 8.360 nan 0.000 0.394 45 R N 3.999 124.495 120.500 -0.007 0.000 2.404 45 R HA 0.095 4.435 4.340 -0.000 0.000 0.315 45 R C -0.295 176.005 176.300 0.001 0.000 1.032 45 R CA -0.188 55.907 56.100 -0.009 0.000 0.992 45 R CB 0.038 30.326 30.300 -0.019 0.000 0.959 45 R HN 0.527 nan 8.270 nan 0.000 0.428 46 I N 4.936 125.511 120.570 0.009 0.000 2.598 46 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 46 I C 1.229 177.350 176.117 0.007 0.000 1.140 46 I CA 0.543 61.853 61.300 0.018 0.000 1.420 46 I CB 0.968 38.983 38.000 0.024 0.000 1.387 46 I HN 0.727 nan 8.210 nan 0.000 0.553 47 E N 4.468 124.675 120.200 0.011 0.000 2.102 47 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 47 E C 0.432 177.037 176.600 0.009 0.000 0.971 47 E CA 0.588 56.993 56.400 0.008 0.000 0.821 47 E CB 0.213 29.918 29.700 0.008 0.000 0.777 47 E HN 0.442 nan 8.360 nan 0.000 0.460 48 K N 1.825 122.230 120.400 0.008 0.000 2.737 48 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 48 K C -1.156 175.441 176.600 -0.006 0.000 1.280 48 K CA -0.117 56.173 56.287 0.005 0.000 1.219 48 K CB 0.444 32.949 32.500 0.008 0.000 1.587 48 K HN -0.091 nan 8.250 nan 0.000 0.279 49 V N 1.984 121.894 119.914 -0.007 0.000 2.357 49 V HA 0.183 4.303 4.120 -0.000 0.000 0.284 49 V C 0.171 176.219 176.094 -0.077 0.000 1.018 49 V CA -0.832 61.453 62.300 -0.025 0.000 0.841 49 V CB 1.394 33.236 31.823 0.030 0.000 0.991 49 V HN 0.440 nan 8.190 nan 0.000 0.437 50 E N 3.150 123.165 120.200 -0.308 0.000 2.250 50 E HA 0.612 4.962 4.350 -0.000 0.000 0.269 50 E C -0.951 175.174 176.600 -0.792 0.000 1.018 50 E CA -0.631 55.441 56.400 -0.546 0.000 0.873 50 E CB 1.719 31.041 29.700 -0.629 0.000 1.134 50 E HN 0.956 nan 8.360 nan 0.000 0.403 51 H N -2.244 116.446 119.070 -0.633 0.000 2.907 51 H HA 0.488 5.043 4.556 -0.000 0.000 0.361 51 H C -0.534 174.678 175.328 -0.194 0.000 1.194 51 H CA -1.095 54.562 56.048 -0.651 0.000 1.152 51 H CB 0.931 29.987 29.762 -1.177 0.000 1.867 51 H HN 0.420 nan 8.280 nan 0.000 0.561 52 S N -0.005 115.753 115.700 0.097 0.000 2.655 52 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 52 S C -0.280 174.390 174.600 0.117 0.000 1.240 52 S CA -0.885 57.410 58.200 0.159 0.000 0.986 52 S CB 0.511 63.848 63.200 0.228 0.000 0.985 52 S HN 0.703 nan 8.310 nan 0.000 0.562 53 D N 0.962 121.413 120.400 0.085 0.000 2.351 53 D HA 0.159 4.799 4.640 -0.000 0.000 0.251 53 D C -0.075 176.259 176.300 0.058 0.000 1.137 53 D CA -0.287 53.754 54.000 0.069 0.000 0.879 53 D CB 0.855 41.678 40.800 0.039 0.000 1.181 53 D HN 0.431 nan 8.370 nan 0.000 0.448 54 L N 2.670 123.931 121.223 0.064 0.000 2.628 54 L HA -0.041 4.299 4.340 -0.000 0.000 0.274 54 L C 0.152 177.029 176.870 0.012 0.000 1.209 54 L CA 1.079 55.941 54.840 0.038 0.000 0.930 54 L CB 0.170 42.248 42.059 0.031 0.000 1.183 54 L HN 0.209 nan 8.230 nan 0.000 0.492 55 S N 3.854 119.440 115.700 -0.191 0.000 2.697 55 S HA 0.878 5.347 4.470 -0.000 0.000 0.289 55 S C -0.952 173.357 174.600 -0.486 0.000 1.149 55 S CA -0.573 57.406 58.200 -0.370 0.000 0.850 55 S CB 0.929 63.825 63.200 -0.507 0.000 1.151 55 S HN 0.469 nan 8.310 nan 0.000 0.491 56 F N -0.601 119.137 119.950 -0.353 0.000 2.650 56 F HA 0.856 5.382 4.527 -0.001 0.000 0.320 56 F C 0.082 175.887 175.800 0.008 0.000 1.091 56 F CA -0.923 56.906 58.000 -0.285 0.000 0.962 56 F CB 0.768 39.518 39.000 -0.416 0.000 1.363 56 F HN 0.415 nan 8.300 nan 0.000 0.482 57 S N -0.041 115.814 115.700 0.259 0.000 2.566 57 S HA 0.297 4.766 4.470 -0.000 0.000 0.277 57 S C 0.935 175.535 174.600 -0.001 0.000 1.150 57 S CA -0.663 57.632 58.200 0.157 0.000 1.032 57 S CB 0.979 64.262 63.200 0.138 0.000 1.157 57 S HN 0.754 nan 8.310 nan 0.000 0.507 58 K N 0.763 121.109 120.400 -0.089 0.000 2.228 58 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 58 K C 0.495 176.897 176.600 -0.331 0.000 1.051 58 K CA 1.211 57.364 56.287 -0.224 0.000 0.960 58 K CB -0.073 32.336 32.500 -0.151 0.000 0.743 58 K HN 0.581 nan 8.250 nan 0.000 0.458 59 D N -1.751 118.545 120.400 -0.173 0.000 2.336 59 D HA -0.077 4.563 4.640 -0.000 0.000 0.228 59 D C -0.294 176.015 176.300 0.013 0.000 1.120 59 D CA -0.197 53.739 54.000 -0.107 0.000 0.839 59 D CB -0.526 40.269 40.800 -0.009 0.000 0.932 59 D HN 0.380 nan 8.370 nan 0.000 0.509 60 W N 0.383 121.662 121.300 -0.036 0.000 1.828 60 W HA -0.293 4.367 4.660 -0.000 0.000 0.253 60 W C 0.473 176.806 176.519 -0.310 0.000 1.019 60 W CA 0.531 57.754 57.345 -0.202 0.000 0.447 60 W CB -2.214 27.062 29.460 -0.307 0.000 2.033 60 W HN 0.190 nan 8.180 nan 0.000 1.268 61 S N 0.604 116.316 115.700 0.020 0.000 2.592 61 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 61 S C -0.177 174.279 174.600 -0.240 0.000 1.326 61 S CA -0.663 57.499 58.200 -0.063 0.000 1.024 61 S CB 0.811 64.034 63.200 0.037 0.000 0.921 61 S HN 0.066 nan 8.310 nan 0.000 0.527 62 F N 1.426 121.186 119.950 -0.317 0.000 2.370 62 F HA 0.532 5.059 4.527 0.000 0.000 0.324 62 F C 0.256 175.701 175.800 -0.592 0.000 1.116 62 F CA -0.605 57.044 58.000 -0.585 0.000 1.123 62 F CB 0.669 39.089 39.000 -0.966 0.000 1.238 62 F HN 0.736 nan 8.300 nan 0.000 0.536 63 Y N -0.464 119.796 120.300 -0.065 0.000 2.553 63 Y HA 0.857 5.406 4.550 -0.000 0.000 0.347 63 Y C -1.836 174.184 175.900 0.199 0.000 1.019 63 Y CA -1.848 56.268 58.100 0.026 0.000 1.032 63 Y CB 1.215 39.712 38.460 0.062 0.000 1.284 63 Y HN 0.461 nan 8.280 nan 0.000 0.466 64 L N 3.268 124.737 121.223 0.409 0.000 2.472 64 L HA 0.478 4.818 4.340 -0.000 0.000 0.260 64 L C -1.703 175.410 176.870 0.405 0.000 0.963 64 L CA -1.081 53.975 54.840 0.359 0.000 0.829 64 L CB 2.626 44.872 42.059 0.312 0.000 1.348 64 L HN 0.732 nan 8.230 nan 0.000 0.408 65 L N 2.639 124.101 121.223 0.398 0.000 2.280 65 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 65 L C -1.286 175.735 176.870 0.251 0.000 1.023 65 L CA 0.088 55.194 54.840 0.442 0.000 0.819 65 L CB 0.746 43.072 42.059 0.445 0.000 1.212 65 L HN 0.269 nan 8.230 nan 0.000 0.420 66 Y N 5.659 126.090 120.300 0.218 0.000 2.323 66 Y HA 0.565 5.115 4.550 -0.000 0.000 0.331 66 Y C -0.532 175.414 175.900 0.076 0.000 1.092 66 Y CA -0.057 58.082 58.100 0.065 0.000 1.150 66 Y CB 1.189 39.645 38.460 -0.005 0.000 1.200 66 Y HN 0.612 nan 8.280 nan 0.000 0.472 67 Y N -0.661 119.720 120.300 0.135 0.000 2.597 67 Y HA 0.797 5.347 4.550 -0.000 0.000 0.340 67 Y C -0.933 175.023 175.900 0.095 0.000 1.097 67 Y CA -1.295 56.846 58.100 0.068 0.000 1.037 67 Y CB 1.872 40.375 38.460 0.072 0.000 1.305 67 Y HN 0.488 nan 8.280 nan 0.000 0.463 68 T N 0.993 115.692 114.554 0.242 0.000 2.942 68 T HA 0.244 4.594 4.350 -0.000 0.000 0.327 68 T C -1.862 172.807 174.700 -0.051 0.000 1.360 68 T CA -0.673 61.483 62.100 0.093 0.000 1.055 68 T CB 1.702 70.540 68.868 -0.050 0.000 1.261 68 T HN 0.862 nan 8.240 nan 0.000 0.485 69 E N 3.096 123.135 120.200 -0.269 0.000 2.259 69 E HA 0.580 4.929 4.350 -0.000 0.000 0.281 69 E C -0.821 175.672 176.600 -0.180 0.000 1.037 69 E CA -0.483 55.525 56.400 -0.653 0.000 0.854 69 E CB 0.440 29.693 29.700 -0.744 0.000 1.051 69 E HN 0.493 nan 8.360 nan 0.000 0.409 70 F N 0.477 120.177 119.950 -0.417 0.000 2.662 70 F HA 0.547 5.074 4.527 -0.000 0.000 0.312 70 F C -1.207 174.473 175.800 -0.201 0.000 1.113 70 F CA -0.971 56.862 58.000 -0.278 0.000 0.951 70 F CB 1.888 40.656 39.000 -0.387 0.000 1.344 70 F HN 0.061 nan 8.300 nan 0.000 0.462 71 T N 3.439 117.729 114.554 -0.440 0.000 2.842 71 T HA 0.395 4.745 4.350 -0.000 0.000 0.308 71 T C -2.749 171.700 174.700 -0.419 0.000 1.041 71 T CA -1.321 60.496 62.100 -0.472 0.000 0.964 71 T CB 1.081 69.837 68.868 -0.187 0.000 0.972 71 T HN 0.324 nan 8.240 nan 0.000 0.460 72 P HA 0.217 nan 4.420 nan 0.000 0.268 72 P C 0.104 177.447 177.300 0.072 0.000 1.205 72 P CA -0.177 62.885 63.100 -0.063 0.000 0.771 72 P CB 0.462 32.223 31.700 0.100 0.000 0.858 73 T N -2.229 112.439 114.554 0.191 0.000 2.883 73 T HA 0.306 4.656 4.350 -0.000 0.000 0.284 73 T C 0.888 175.671 174.700 0.139 0.000 1.041 73 T CA -0.633 61.541 62.100 0.122 0.000 1.007 73 T CB 1.410 70.336 68.868 0.097 0.000 1.220 73 T HN 0.375 nan 8.240 nan 0.000 0.552 74 E N -0.348 119.902 120.200 0.084 0.000 2.358 74 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 74 E C 1.349 177.984 176.600 0.059 0.000 1.010 74 E CA 0.627 57.066 56.400 0.065 0.000 0.856 74 E CB 0.091 29.814 29.700 0.038 0.000 0.795 74 E HN 0.572 nan 8.360 nan 0.000 0.504 75 K N -0.075 120.361 120.400 0.059 0.000 2.380 75 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 75 K C -0.416 176.199 176.600 0.025 0.000 1.070 75 K CA -0.231 56.077 56.287 0.034 0.000 1.040 75 K CB 0.822 33.334 32.500 0.020 0.000 0.903 75 K HN -0.062 nan 8.250 nan 0.000 0.549 76 D N 2.768 123.197 120.400 0.048 0.000 2.348 76 D HA 0.057 4.697 4.640 -0.000 0.000 0.253 76 D C -0.445 175.812 176.300 -0.072 0.000 1.161 76 D CA 0.460 54.434 54.000 -0.044 0.000 0.876 76 D CB 0.930 41.722 40.800 -0.012 0.000 1.160 76 D HN 0.073 nan 8.370 nan 0.000 0.459 77 E N 1.768 121.857 120.200 -0.186 0.000 2.191 77 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 77 E C -0.764 175.687 176.600 -0.248 0.000 0.972 77 E CA -0.621 55.729 56.400 -0.083 0.000 0.804 77 E CB 1.295 30.978 29.700 -0.029 0.000 1.110 77 E HN 0.331 nan 8.360 nan 0.000 0.394 78 Y N 0.424 120.888 120.300 0.273 0.000 2.536 78 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 78 Y C 0.045 176.055 175.900 0.183 0.000 1.000 78 Y CA -0.654 57.570 58.100 0.207 0.000 1.051 78 Y CB 2.315 40.899 38.460 0.207 0.000 1.259 78 Y HN 0.616 nan 8.280 nan 0.000 0.468 79 A N 0.408 123.378 122.820 0.250 0.000 2.586 79 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 79 A C -1.967 175.662 177.584 0.074 0.000 1.086 79 A CA -0.743 51.389 52.037 0.158 0.000 0.665 79 A CB 1.021 20.086 19.000 0.108 0.000 1.279 79 A HN 0.812 nan 8.150 nan 0.000 0.423 80 c N 0.625 119.254 118.600 0.049 0.000 2.369 80 c HA 0.831 5.400 4.570 -0.000 0.000 0.322 80 c C -0.024 174.053 174.090 -0.023 0.000 1.258 80 c CA -0.429 55.895 56.329 -0.008 0.000 1.487 80 c CB 0.477 42.985 42.510 -0.003 0.000 2.165 80 c HN 0.866 nan 8.230 nan 0.000 0.483 81 R N 4.596 125.059 120.500 -0.061 0.000 2.343 81 R HA 0.744 5.084 4.340 -0.000 0.000 0.320 81 R C -1.556 174.677 176.300 -0.112 0.000 0.956 81 R CA -0.313 55.748 56.100 -0.066 0.000 0.836 81 R CB 1.302 31.568 30.300 -0.056 0.000 1.151 81 R HN 0.654 nan 8.270 nan 0.000 0.450 82 V N 4.433 124.289 119.914 -0.098 0.000 2.495 82 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 82 V C -0.557 175.480 176.094 -0.095 0.000 1.031 82 V CA -0.892 61.328 62.300 -0.133 0.000 0.871 82 V CB 1.779 33.520 31.823 -0.136 0.000 0.988 82 V HN 0.721 nan 8.190 nan 0.000 0.432 83 N N 2.669 121.306 118.700 -0.105 0.000 2.269 83 N HA 0.526 5.266 4.740 -0.000 0.000 0.304 83 N C -1.221 174.280 175.510 -0.016 0.000 1.072 83 N CA -0.424 52.592 53.050 -0.057 0.000 0.802 83 N CB 1.522 39.970 38.487 -0.064 0.000 1.348 83 N HN 0.889 nan 8.380 nan 0.000 0.484 84 H N 1.956 120.961 119.070 -0.108 0.000 3.037 84 H HA 0.178 4.734 4.556 -0.000 0.000 0.355 84 H C 0.193 175.494 175.328 -0.045 0.000 1.263 84 H CA -0.548 55.440 56.048 -0.100 0.000 1.129 84 H CB 1.693 31.382 29.762 -0.122 0.000 1.861 84 H HN 0.272 nan 8.280 nan 0.000 0.546 85 V N 2.682 122.249 119.914 -0.578 0.000 2.370 85 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 85 V C 2.166 178.202 176.094 -0.098 0.000 1.068 85 V CA 3.192 65.301 62.300 -0.319 0.000 1.061 85 V CB -0.586 31.023 31.823 -0.357 0.000 0.656 85 V HN 0.916 nan 8.190 nan 0.000 0.455 86 T N -2.481 112.110 114.554 0.062 0.000 3.148 86 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 86 T C 0.445 175.210 174.700 0.109 0.000 1.134 86 T CA 0.141 62.334 62.100 0.156 0.000 1.051 86 T CB -0.380 68.657 68.868 0.281 0.000 0.959 86 T HN 0.351 nan 8.240 nan 0.000 0.525 87 L N 2.466 123.738 121.223 0.083 0.000 2.280 87 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 87 L C 1.584 178.465 176.870 0.018 0.000 1.023 87 L CA -0.725 54.145 54.840 0.049 0.000 0.819 87 L CB 1.659 43.746 42.059 0.047 0.000 1.212 87 L HN 0.165 nan 8.230 nan 0.000 0.420 88 S N 2.043 117.753 115.700 0.015 0.000 2.400 88 S HA -0.174 4.295 4.470 -0.000 0.000 0.232 88 S C 0.505 175.103 174.600 -0.002 0.000 1.025 88 S CA 0.875 59.078 58.200 0.005 0.000 0.993 88 S CB -0.257 62.948 63.200 0.008 0.000 0.808 88 S HN 0.769 nan 8.310 nan 0.000 0.478 89 Q N -0.361 119.438 119.800 -0.001 0.000 2.534 89 Q HA 0.606 4.946 4.340 -0.000 0.000 0.290 89 Q C -3.542 172.452 176.000 -0.010 0.000 0.991 89 Q CA -2.507 53.291 55.803 -0.008 0.000 0.783 89 Q CB 0.818 29.552 28.738 -0.007 0.000 1.470 89 Q HN -0.071 nan 8.270 nan 0.000 0.406 90 P HA -0.010 nan 4.420 nan 0.000 0.261 90 P C -1.318 175.971 177.300 -0.018 0.000 1.183 90 P CA 0.194 63.278 63.100 -0.027 0.000 0.761 90 P CB 0.417 32.096 31.700 -0.034 0.000 0.785 91 K N 4.037 124.426 120.400 -0.019 0.000 2.183 91 K HA 0.417 4.737 4.320 -0.000 0.000 0.274 91 K C -0.727 175.868 176.600 -0.010 0.000 1.009 91 K CA -0.552 55.730 56.287 -0.008 0.000 0.888 91 K CB 0.392 32.891 32.500 -0.002 0.000 1.078 91 K HN 0.375 nan 8.250 nan 0.000 0.459 92 I N 4.721 125.293 120.570 0.003 0.000 2.355 92 I HA 0.207 4.376 4.170 -0.000 0.000 0.288 92 I C -0.819 175.317 176.117 0.031 0.000 0.999 92 I CA -1.107 60.200 61.300 0.011 0.000 1.163 92 I CB 1.858 39.865 38.000 0.012 0.000 1.316 92 I HN 0.256 nan 8.210 nan 0.000 0.454 93 V N 6.951 126.891 119.914 0.044 0.000 2.347 93 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 93 V C 0.169 176.326 176.094 0.106 0.000 1.021 93 V CA -0.874 61.470 62.300 0.073 0.000 0.847 93 V CB 1.330 33.203 31.823 0.083 0.000 0.990 93 V HN 0.643 nan 8.190 nan 0.000 0.444 94 K N 3.423 123.891 120.400 0.113 0.000 2.185 94 K HA 0.249 4.569 4.320 -0.000 0.000 0.271 94 K C -0.603 176.135 176.600 0.231 0.000 1.013 94 K CA -0.486 55.893 56.287 0.153 0.000 0.943 94 K CB 1.234 33.795 32.500 0.102 0.000 0.998 94 K HN 0.678 nan 8.250 nan 0.000 0.468 95 W N 3.972 125.331 121.300 0.097 0.000 2.388 95 W HA 0.076 4.736 4.660 -0.000 0.000 0.308 95 W C -0.653 175.939 176.519 0.122 0.000 1.263 95 W CA -0.454 56.959 57.345 0.114 0.000 1.286 95 W CB 0.397 29.930 29.460 0.121 0.000 1.294 95 W HN 0.434 nan 8.180 nan 0.000 0.493 96 D N 6.334 126.609 120.400 -0.209 0.000 2.456 96 D HA 0.088 4.728 4.640 -0.000 0.000 0.219 96 D C 1.467 177.422 176.300 -0.575 0.000 1.126 96 D CA -0.084 53.711 54.000 -0.342 0.000 0.890 96 D CB 0.535 41.278 40.800 -0.096 0.000 1.025 96 D HN 0.646 nan 8.370 nan 0.000 0.511 97 R N 3.259 123.180 120.500 -0.966 0.000 2.148 97 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 97 R C 0.650 176.822 176.300 -0.214 0.000 1.120 97 R CA 1.432 57.103 56.100 -0.715 0.000 0.902 97 R CB -0.245 29.662 30.300 -0.655 0.000 0.839 97 R HN 0.584 nan 8.270 nan 0.000 0.431 98 D N 0.000 120.299 120.400 -0.168 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 98 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 98 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683