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 1rjy_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.292 176.300 -0.014 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 1 I N 1.716 122.282 120.570 -0.007 0.000 2.841 1 I HA 0.478 4.649 4.170 0.001 0.000 0.298 1 I C -1.089 175.058 176.117 0.050 0.000 1.304 1 I CA -0.408 60.890 61.300 -0.003 0.000 1.019 1 I CB 2.608 40.574 38.000 -0.056 0.000 1.282 1 I HN 0.669 nan 8.210 nan 0.000 0.432 2 Q N 3.981 123.832 119.800 0.085 0.000 2.289 2 Q HA 0.485 4.826 4.340 0.001 0.000 0.270 2 Q C -1.284 174.831 176.000 0.192 0.000 1.038 2 Q CA -0.929 54.979 55.803 0.175 0.000 0.812 2 Q CB 3.643 32.474 28.738 0.154 0.000 1.300 2 Q HN 0.419 nan 8.270 nan 0.000 0.427 3 K N 1.507 122.072 120.400 0.274 0.000 2.244 3 K HA 0.455 4.775 4.320 0.001 0.000 0.260 3 K C -0.605 176.138 176.600 0.240 0.000 0.951 3 K CA -0.600 55.819 56.287 0.220 0.000 0.826 3 K CB 1.807 34.429 32.500 0.203 0.000 1.108 3 K HN 0.403 nan 8.250 nan 0.000 0.433 4 T N 4.463 119.118 114.554 0.168 0.000 2.851 4 T HA 0.151 4.501 4.350 0.001 0.000 0.298 4 T C -2.361 172.392 174.700 0.087 0.000 0.977 4 T CA -1.256 60.924 62.100 0.133 0.000 1.126 4 T CB 0.514 69.445 68.868 0.105 0.000 0.916 4 T HN 0.252 nan 8.240 nan 0.000 0.529 5 P HA 0.135 nan 4.420 nan 0.000 0.267 5 P C -0.403 176.920 177.300 0.039 0.000 1.205 5 P CA -0.336 62.780 63.100 0.026 0.000 0.765 5 P CB 0.447 32.039 31.700 -0.180 0.000 0.828 6 Q N 2.595 122.431 119.800 0.061 0.000 2.241 6 Q HA 0.506 4.846 4.340 0.001 0.000 0.254 6 Q C -0.122 175.895 176.000 0.030 0.000 0.917 6 Q CA -0.223 55.604 55.803 0.040 0.000 0.919 6 Q CB 1.457 30.215 28.738 0.032 0.000 1.237 6 Q HN 0.449 nan 8.270 nan 0.000 0.434 7 I N 1.616 122.215 120.570 0.048 0.000 2.545 7 I HA 0.332 4.502 4.170 0.001 0.000 0.292 7 I C -0.214 175.984 176.117 0.134 0.000 1.040 7 I CA -0.612 60.730 61.300 0.071 0.000 1.068 7 I CB 1.978 40.005 38.000 0.044 0.000 1.251 7 I HN 0.252 nan 8.210 nan 0.000 0.424 8 Q N 4.777 124.711 119.800 0.224 0.000 2.323 8 Q HA 0.632 4.973 4.340 0.001 0.000 0.271 8 Q C -1.510 174.733 176.000 0.405 0.000 1.048 8 Q CA -0.801 55.196 55.803 0.324 0.000 0.792 8 Q CB 3.632 32.593 28.738 0.371 0.000 1.280 8 Q HN 0.393 nan 8.270 nan 0.000 0.441 9 V N 3.781 123.924 119.914 0.380 0.000 2.487 9 V HA 0.629 4.749 4.120 0.001 0.000 0.298 9 V C -1.123 175.241 176.094 0.451 0.000 1.028 9 V CA -0.659 61.790 62.300 0.250 0.000 0.860 9 V CB 0.680 32.613 31.823 0.183 0.000 0.991 9 V HN 0.764 nan 8.190 nan 0.000 0.427 10 Y N 1.627 121.989 120.300 0.104 0.000 2.677 10 Y HA 0.734 5.285 4.550 0.001 0.000 0.334 10 Y C -0.247 175.637 175.900 -0.028 0.000 1.196 10 Y CA -1.166 57.050 58.100 0.193 0.000 1.059 10 Y CB 0.939 39.500 38.460 0.169 0.000 1.315 10 Y HN 0.536 nan 8.280 nan 0.000 0.455 11 S N 0.981 116.799 115.700 0.197 0.000 2.646 11 S HA 0.400 4.870 4.470 0.001 0.000 0.276 11 S C 0.755 175.410 174.600 0.091 0.000 1.222 11 S CA -0.545 57.684 58.200 0.049 0.000 1.014 11 S CB 2.047 65.406 63.200 0.265 0.000 0.991 11 S HN 0.990 nan 8.310 nan 0.000 0.533 12 R N 0.407 120.863 120.500 -0.074 0.000 2.115 12 R HA -0.000 4.340 4.340 0.001 0.000 0.226 12 R C -0.010 176.094 176.300 -0.326 0.000 1.100 12 R CA 0.958 56.914 56.100 -0.241 0.000 0.980 12 R CB -0.044 29.976 30.300 -0.466 0.000 0.875 12 R HN 0.761 nan 8.270 nan 0.000 0.445 13 H N -0.480 118.646 119.070 0.093 0.000 2.731 13 H HA 0.350 4.906 4.556 0.000 0.000 0.368 13 H C -2.425 172.972 175.328 0.115 0.000 1.168 13 H CA -2.927 53.167 56.048 0.078 0.000 1.181 13 H CB 1.354 31.138 29.762 0.036 0.000 1.743 13 H HN -0.046 nan 8.280 nan 0.000 0.547 14 P HA -0.014 nan 4.420 nan 0.000 0.262 14 P C -2.317 175.099 177.300 0.193 0.000 1.182 14 P CA -0.610 62.600 63.100 0.184 0.000 0.761 14 P CB -0.128 31.646 31.700 0.124 0.000 0.795 15 P HA 0.118 nan 4.420 nan 0.000 0.271 15 P C -0.662 176.730 177.300 0.153 0.000 1.220 15 P CA 0.347 63.606 63.100 0.265 0.000 0.768 15 P CB 0.964 32.977 31.700 0.521 0.000 0.848 16 E N 2.290 122.541 120.200 0.087 0.000 2.265 16 E HA 0.202 4.553 4.350 0.001 0.000 0.262 16 E C -0.533 176.082 176.600 0.026 0.000 0.889 16 E CA -0.867 55.562 56.400 0.049 0.000 0.789 16 E CB 1.088 30.801 29.700 0.020 0.000 1.221 16 E HN 0.379 nan 8.360 nan 0.000 0.414 17 N N 1.307 120.036 118.700 0.048 0.000 2.359 17 N HA 0.000 4.741 4.740 0.001 0.000 0.261 17 N C 1.040 176.555 175.510 0.007 0.000 1.267 17 N CA 1.546 54.621 53.050 0.042 0.000 0.864 17 N CB 0.999 39.521 38.487 0.058 0.000 1.063 17 N HN 0.944 nan 8.380 nan 0.000 0.474 18 G N 1.634 110.426 108.800 -0.013 0.000 2.217 18 G HA2 -0.282 3.678 3.960 0.001 0.000 0.246 18 G HA3 -0.282 3.678 3.960 0.001 0.000 0.246 18 G C -0.089 174.779 174.900 -0.053 0.000 0.990 18 G CA -0.051 45.035 45.100 -0.024 0.000 0.627 18 G HN 0.544 nan 8.290 nan 0.000 0.522 19 K N 1.523 121.876 120.400 -0.078 0.000 2.240 19 K HA 0.481 4.801 4.320 0.001 0.000 0.271 19 K C -2.643 173.864 176.600 -0.156 0.000 1.018 19 K CA -2.002 54.229 56.287 -0.093 0.000 0.874 19 K CB 1.800 34.258 32.500 -0.070 0.000 1.098 19 K HN -0.009 nan 8.250 nan 0.000 0.458 20 P HA -0.068 nan 4.420 nan 0.000 0.264 20 P C -0.636 176.576 177.300 -0.147 0.000 1.183 20 P CA 0.347 63.359 63.100 -0.148 0.000 0.763 20 P CB 0.493 32.149 31.700 -0.075 0.000 0.807 21 N N 2.088 120.660 118.700 -0.214 0.000 3.418 21 N HA 0.491 5.232 4.740 0.001 0.000 0.316 21 N C -1.739 173.819 175.510 0.080 0.000 1.601 21 N CA -0.347 52.659 53.050 -0.073 0.000 0.805 21 N CB 1.306 39.637 38.487 -0.259 0.000 1.873 21 N HN 0.015 nan 8.380 nan 0.000 0.615 22 I N 2.158 122.840 120.570 0.187 0.000 2.499 22 I HA 0.365 4.535 4.170 0.001 0.000 0.288 22 I C -0.779 175.347 176.117 0.016 0.000 1.048 22 I CA -0.567 60.813 61.300 0.134 0.000 1.062 22 I CB 1.469 39.465 38.000 -0.007 0.000 1.238 22 I HN 0.411 nan 8.210 nan 0.000 0.426 23 L N 7.740 128.786 121.223 -0.294 0.000 2.282 23 L HA 0.508 4.849 4.340 0.001 0.000 0.288 23 L C -0.338 176.216 176.870 -0.526 0.000 1.033 23 L CA 0.077 54.441 54.840 -0.794 0.000 0.807 23 L CB 0.602 41.720 42.059 -1.568 0.000 1.209 23 L HN 0.438 nan 8.230 nan 0.000 0.423 24 N N 3.367 121.692 118.700 -0.625 0.000 2.430 24 N HA 0.423 5.163 4.740 0.001 0.000 0.298 24 N C -1.336 173.876 175.510 -0.497 0.000 1.130 24 N CA -0.344 52.361 53.050 -0.574 0.000 0.894 24 N CB 1.936 39.873 38.487 -0.916 0.000 1.209 24 N HN 0.621 nan 8.380 nan 0.000 0.503 25 c N 3.209 121.682 118.600 -0.212 0.000 2.455 25 c HA 0.360 4.930 4.570 0.001 0.000 0.321 25 c C -1.079 173.093 174.090 0.136 0.000 1.102 25 c CA -0.760 55.541 56.329 -0.047 0.000 1.413 25 c CB -1.447 41.028 42.510 -0.058 0.000 1.952 25 c HN 0.649 nan 8.230 nan 0.000 0.428 26 Y N 5.734 126.099 120.300 0.109 0.000 2.404 26 Y HA 0.618 5.169 4.550 0.001 0.000 0.344 26 Y C -0.397 175.612 175.900 0.181 0.000 0.970 26 Y CA -0.390 57.829 58.100 0.197 0.000 1.180 26 Y CB 1.016 39.679 38.460 0.338 0.000 1.138 26 Y HN 0.525 nan 8.280 nan 0.000 0.510 27 V N 6.767 126.679 119.914 -0.003 0.000 2.384 27 V HA 0.554 4.675 4.120 0.001 0.000 0.287 27 V C -0.011 176.113 176.094 0.050 0.000 1.020 27 V CA -0.371 61.928 62.300 -0.001 0.000 0.850 27 V CB 1.274 33.098 31.823 0.001 0.000 0.987 27 V HN 0.873 nan 8.190 nan 0.000 0.436 28 T N 0.962 115.521 114.554 0.009 0.000 2.831 28 T HA 0.513 4.863 4.350 0.001 0.000 0.287 28 T C -0.252 174.531 174.700 0.139 0.000 1.070 28 T CA -0.634 61.476 62.100 0.017 0.000 1.010 28 T CB 1.838 70.561 68.868 -0.241 0.000 1.264 28 T HN 0.418 nan 8.240 nan 0.000 0.532 29 Q N -0.409 119.412 119.800 0.035 0.000 2.481 29 Q HA -0.155 4.185 4.340 0.001 0.000 0.272 29 Q C -0.509 175.571 176.000 0.132 0.000 1.157 29 Q CA 0.778 56.615 55.803 0.057 0.000 0.935 29 Q CB -2.493 26.281 28.738 0.059 0.000 1.338 29 Q HN 0.793 nan 8.270 nan 0.000 0.494 30 F N -1.956 118.034 119.950 0.067 0.000 2.523 30 F HA 0.881 5.409 4.527 0.000 0.000 0.329 30 F C 0.123 176.073 175.800 0.250 0.000 1.061 30 F CA -1.119 56.875 58.000 -0.010 0.000 0.967 30 F CB 1.621 40.380 39.000 -0.402 0.000 1.218 30 F HN 0.039 nan 8.300 nan 0.000 0.480 31 H N 1.154 120.480 119.070 0.427 0.000 3.151 31 H HA 0.274 4.830 4.556 0.001 0.000 0.333 31 H C -3.140 172.467 175.328 0.467 0.000 1.093 31 H CA -1.467 54.840 56.048 0.433 0.000 1.342 31 H CB 2.893 32.826 29.762 0.286 0.000 1.983 31 H HN 0.519 nan 8.280 nan 0.000 0.503 32 P HA 0.073 nan 4.420 nan 0.000 0.271 32 P C -2.139 175.242 177.300 0.134 0.000 1.233 32 P CA -0.942 62.275 63.100 0.195 0.000 0.789 32 P CB 0.800 32.572 31.700 0.120 0.000 0.951 33 P HA -0.155 nan 4.420 nan 0.000 0.222 33 P C 0.780 178.069 177.300 -0.018 0.000 1.147 33 P CA 1.277 64.052 63.100 -0.542 0.000 0.790 33 P CB -0.320 30.500 31.700 -1.467 0.000 0.780 34 H N 0.983 120.020 119.070 -0.056 0.000 2.929 34 H HA 0.298 4.854 4.556 0.001 0.000 0.317 34 H C -0.420 174.934 175.328 0.044 0.000 1.031 34 H CA 0.416 56.448 56.048 -0.028 0.000 1.466 34 H CB 0.047 29.772 29.762 -0.063 0.000 1.482 34 H HN 0.046 nan 8.280 nan 0.000 0.561 35 I N 4.238 124.482 120.570 -0.544 0.000 2.908 35 I HA 0.194 4.364 4.170 0.001 0.000 0.300 35 I C -1.381 174.470 176.117 -0.444 0.000 1.385 35 I CA -0.617 60.444 61.300 -0.399 0.000 1.004 35 I CB 2.372 40.056 38.000 -0.528 0.000 1.309 35 I HN 0.621 nan 8.210 nan 0.000 0.449 36 E N 6.823 126.848 120.200 -0.292 0.000 2.165 36 E HA 0.586 4.937 4.350 0.001 0.000 0.266 36 E C -1.367 175.136 176.600 -0.162 0.000 0.889 36 E CA -0.510 55.769 56.400 -0.203 0.000 0.756 36 E CB 2.485 32.110 29.700 -0.124 0.000 1.131 36 E HN 0.364 nan 8.360 nan 0.000 0.411 37 I N 2.643 123.128 120.570 -0.142 0.000 2.436 37 I HA 0.268 4.439 4.170 0.001 0.000 0.289 37 I C -0.367 175.692 176.117 -0.095 0.000 1.010 37 I CA -0.620 60.607 61.300 -0.121 0.000 1.098 37 I CB 1.651 39.580 38.000 -0.118 0.000 1.266 37 I HN 0.322 nan 8.210 nan 0.000 0.434 38 Q N 6.326 126.073 119.800 -0.088 0.000 2.394 38 Q HA 0.661 5.001 4.340 0.001 0.000 0.273 38 Q C -1.239 174.712 176.000 -0.082 0.000 1.089 38 Q CA -0.908 54.849 55.803 -0.077 0.000 0.812 38 Q CB 3.548 32.247 28.738 -0.065 0.000 1.353 38 Q HN 0.550 nan 8.270 nan 0.000 0.438 39 M N 2.974 122.528 119.600 -0.077 0.000 2.364 39 M HA 0.527 5.008 4.480 0.001 0.000 0.334 39 M C -1.076 175.195 176.300 -0.049 0.000 1.107 39 M CA -0.545 54.709 55.300 -0.077 0.000 0.988 39 M CB 1.378 33.920 32.600 -0.096 0.000 1.673 39 M HN 0.367 nan 8.290 nan 0.000 0.441 40 L N 2.404 123.601 121.223 -0.044 0.000 2.354 40 L HA 0.649 4.989 4.340 0.001 0.000 0.269 40 L C -0.441 176.406 176.870 -0.037 0.000 1.005 40 L CA -0.848 53.968 54.840 -0.039 0.000 0.819 40 L CB 2.038 44.058 42.059 -0.065 0.000 1.311 40 L HN 0.616 nan 8.230 nan 0.000 0.423 41 K N 2.550 122.897 120.400 -0.088 0.000 2.535 41 K HA 0.295 4.616 4.320 0.001 0.000 0.253 41 K C -0.549 175.938 176.600 -0.188 0.000 0.953 41 K CA -0.459 55.660 56.287 -0.280 0.000 0.863 41 K CB 0.704 33.076 32.500 -0.213 0.000 1.111 41 K HN 0.682 nan 8.250 nan 0.000 0.431 42 N N 3.141 121.731 118.700 -0.184 0.000 2.735 42 N HA -0.211 4.529 4.740 0.001 0.000 0.248 42 N C 0.554 176.054 175.510 -0.017 0.000 1.083 42 N CA 1.551 54.559 53.050 -0.070 0.000 0.703 42 N CB -1.276 37.166 38.487 -0.075 0.000 1.005 42 N HN 1.118 nan 8.380 nan 0.000 0.550 43 G N -1.001 107.800 108.800 0.000 0.000 2.225 43 G HA2 -0.370 3.591 3.960 0.001 0.000 0.254 43 G HA3 -0.370 3.591 3.960 0.001 0.000 0.254 43 G C 0.033 174.929 174.900 -0.007 0.000 0.988 43 G CA 0.844 45.953 45.100 0.015 0.000 0.625 43 G HN 0.639 nan 8.290 nan 0.000 0.527 44 K N 1.040 121.427 120.400 -0.021 0.000 2.185 44 K HA 0.490 4.811 4.320 0.001 0.000 0.269 44 K C 0.603 177.189 176.600 -0.022 0.000 0.987 44 K CA -0.781 55.495 56.287 -0.018 0.000 0.865 44 K CB 0.659 33.150 32.500 -0.016 0.000 1.090 44 K HN 0.165 nan 8.250 nan 0.000 0.450 45 K N 5.001 125.389 120.400 -0.020 0.000 2.484 45 K HA -0.001 4.319 4.320 0.001 0.000 0.280 45 K C -0.421 176.170 176.600 -0.015 0.000 1.013 45 K CA 0.043 56.316 56.287 -0.023 0.000 1.029 45 K CB 0.310 32.796 32.500 -0.024 0.000 0.902 45 K HN 0.548 nan 8.250 nan 0.000 0.481 46 I N 7.866 128.428 120.570 -0.014 0.000 2.416 46 I HA 0.034 4.205 4.170 0.001 0.000 0.288 46 I C -1.451 174.657 176.117 -0.015 0.000 1.051 46 I CA -2.019 59.280 61.300 -0.001 0.000 1.375 46 I CB 1.185 39.190 38.000 0.010 0.000 1.407 46 I HN 0.684 nan 8.210 nan 0.000 0.516 47 P HA -0.172 nan 4.420 nan 0.000 0.205 47 P C 0.147 177.431 177.300 -0.026 0.000 1.181 47 P CA 1.021 64.112 63.100 -0.014 0.000 0.933 47 P CB 0.136 31.834 31.700 -0.004 0.000 0.775 48 K N 0.737 121.122 120.400 -0.025 0.000 2.262 48 K HA 0.281 4.602 4.320 0.001 0.000 0.288 48 K C -1.393 175.165 176.600 -0.071 0.000 1.090 48 K CA -0.136 56.126 56.287 -0.041 0.000 0.918 48 K CB -0.203 32.281 32.500 -0.028 0.000 1.139 48 K HN -0.175 nan 8.250 nan 0.000 0.462 49 V N 5.099 124.955 119.914 -0.096 0.000 2.409 49 V HA 0.188 4.309 4.120 0.001 0.000 0.290 49 V C -0.435 175.541 176.094 -0.196 0.000 1.017 49 V CA -0.894 61.318 62.300 -0.146 0.000 0.841 49 V CB 1.459 33.211 31.823 -0.119 0.000 1.003 49 V HN 0.761 nan 8.190 nan 0.000 0.426 50 E N 5.040 125.034 120.200 -0.344 0.000 2.343 50 E HA 0.521 4.872 4.350 0.001 0.000 0.269 50 E C -0.778 175.609 176.600 -0.355 0.000 1.047 50 E CA -0.553 55.613 56.400 -0.389 0.000 0.874 50 E CB 1.212 30.581 29.700 -0.551 0.000 1.033 50 E HN 0.404 nan 8.360 nan 0.000 0.409 51 M N 1.907 121.414 119.600 -0.155 0.000 2.253 51 M HA 0.196 4.677 4.480 0.001 0.000 0.314 51 M C -0.139 176.187 176.300 0.043 0.000 1.019 51 M CA -0.713 54.562 55.300 -0.041 0.000 0.932 51 M CB 1.630 34.210 32.600 -0.032 0.000 1.606 51 M HN 0.534 nan 8.290 nan 0.000 0.430 52 S N 1.709 117.479 115.700 0.117 0.000 2.600 52 S HA 0.303 4.773 4.470 0.001 0.000 0.265 52 S C -0.091 174.560 174.600 0.084 0.000 1.325 52 S CA -0.631 57.646 58.200 0.129 0.000 1.002 52 S CB 0.823 64.123 63.200 0.167 0.000 0.921 52 S HN 0.615 nan 8.310 nan 0.000 0.554 53 D N 0.972 121.412 120.400 0.066 0.000 2.382 53 D HA 0.084 4.724 4.640 0.001 0.000 0.240 53 D C 0.056 176.377 176.300 0.035 0.000 1.146 53 D CA 0.309 54.336 54.000 0.044 0.000 0.897 53 D CB 0.449 41.269 40.800 0.034 0.000 1.197 53 D HN 0.605 nan 8.370 nan 0.000 0.432 54 M N 0.824 120.444 119.600 0.033 0.000 2.274 54 M HA 0.177 4.657 4.480 0.001 0.000 0.344 54 M C -0.556 175.722 176.300 -0.036 0.000 1.161 54 M CA 0.175 55.489 55.300 0.023 0.000 1.126 54 M CB 0.708 33.358 32.600 0.084 0.000 1.522 54 M HN 0.220 nan 8.290 nan 0.000 0.461 55 S N 2.644 118.186 115.700 -0.263 0.000 2.697 55 S HA 0.811 5.281 4.470 0.001 0.000 0.289 55 S C -1.368 172.933 174.600 -0.499 0.000 1.149 55 S CA -0.689 57.254 58.200 -0.430 0.000 0.850 55 S CB 1.764 64.539 63.200 -0.708 0.000 1.151 55 S HN 0.641 nan 8.310 nan 0.000 0.491 56 F N -0.635 119.030 119.950 -0.474 0.000 2.588 56 F HA 0.869 5.397 4.527 0.001 0.000 0.310 56 F C -0.335 175.401 175.800 -0.106 0.000 1.082 56 F CA -0.801 56.900 58.000 -0.498 0.000 0.929 56 F CB 0.746 39.132 39.000 -1.024 0.000 1.254 56 F HN 0.434 nan 8.300 nan 0.000 0.455 57 S N 1.641 117.469 115.700 0.213 0.000 2.681 57 S HA 0.304 4.775 4.470 0.001 0.000 0.270 57 S C 0.890 175.475 174.600 -0.025 0.000 1.209 57 S CA -0.926 57.326 58.200 0.086 0.000 0.988 57 S CB 1.245 64.473 63.200 0.046 0.000 1.006 57 S HN 0.757 nan 8.310 nan 0.000 0.558 58 K N 1.050 121.358 120.400 -0.154 0.000 2.218 58 K HA -0.151 4.169 4.320 0.001 0.000 0.205 58 K C 0.984 177.283 176.600 -0.503 0.000 1.046 58 K CA 1.553 57.654 56.287 -0.310 0.000 0.933 58 K CB -0.239 32.123 32.500 -0.230 0.000 0.728 58 K HN 0.641 nan 8.250 nan 0.000 0.454 59 D N -1.443 118.777 120.400 -0.300 0.000 2.319 59 D HA -0.122 4.518 4.640 0.001 0.000 0.230 59 D C -0.077 176.152 176.300 -0.118 0.000 1.094 59 D CA -0.054 53.788 54.000 -0.263 0.000 0.856 59 D CB -0.416 40.340 40.800 -0.074 0.000 0.915 59 D HN 0.439 nan 8.370 nan 0.000 0.517 60 W N -0.053 121.266 121.300 0.032 0.000 1.131 60 W HA -0.304 4.356 4.660 0.000 0.000 0.231 60 W C 0.639 177.051 176.519 -0.177 0.000 0.958 60 W CA 0.470 57.748 57.345 -0.111 0.000 0.376 60 W CB -2.226 27.151 29.460 -0.139 0.000 1.959 60 W HN 0.195 nan 8.180 nan 0.000 1.226 61 S N 1.088 116.859 115.700 0.117 0.000 2.585 61 S HA 0.541 5.011 4.470 0.001 0.000 0.273 61 S C -0.245 174.221 174.600 -0.223 0.000 1.339 61 S CA -0.454 57.770 58.200 0.041 0.000 1.028 61 S CB 0.779 64.017 63.200 0.063 0.000 0.906 61 S HN 0.077 nan 8.310 nan 0.000 0.528 62 F N 1.425 121.152 119.950 -0.372 0.000 2.380 62 F HA 0.622 5.149 4.527 0.000 0.000 0.321 62 F C 0.150 175.542 175.800 -0.680 0.000 1.103 62 F CA -0.592 57.052 58.000 -0.593 0.000 1.067 62 F CB 1.036 39.515 39.000 -0.869 0.000 1.265 62 F HN 0.776 nan 8.300 nan 0.000 0.517 63 Y N 0.386 120.578 120.300 -0.180 0.000 2.581 63 Y HA 0.801 5.351 4.550 0.000 0.000 0.337 63 Y C -1.654 174.352 175.900 0.177 0.000 1.108 63 Y CA -1.768 56.318 58.100 -0.024 0.000 1.033 63 Y CB 1.363 39.774 38.460 -0.082 0.000 1.318 63 Y HN 0.653 nan 8.280 nan 0.000 0.459 64 I N 2.927 123.734 120.570 0.395 0.000 2.908 64 I HA 0.567 4.737 4.170 0.001 0.000 0.300 64 I C -2.283 174.054 176.117 0.366 0.000 1.385 64 I CA -1.243 60.250 61.300 0.322 0.000 1.004 64 I CB 2.368 40.523 38.000 0.259 0.000 1.309 64 I HN 0.824 nan 8.210 nan 0.000 0.449 65 L N 6.493 127.918 121.223 0.336 0.000 2.325 65 L HA 0.864 5.204 4.340 0.001 0.000 0.281 65 L C -0.741 176.269 176.870 0.232 0.000 1.004 65 L CA -0.033 55.006 54.840 0.330 0.000 0.823 65 L CB 1.353 43.593 42.059 0.303 0.000 1.236 65 L HN 0.633 nan 8.230 nan 0.000 0.415 66 A N 3.783 126.693 122.820 0.151 0.000 2.324 66 A HA 0.819 5.139 4.320 0.001 0.000 0.330 66 A C -1.230 176.385 177.584 0.051 0.000 1.165 66 A CA -0.280 51.782 52.037 0.043 0.000 0.813 66 A CB 0.458 19.441 19.000 -0.027 0.000 1.197 66 A HN 0.999 nan 8.150 nan 0.000 0.484 67 H N -1.455 117.560 119.070 -0.093 0.000 3.012 67 H HA 0.854 5.410 4.556 0.000 0.000 0.367 67 H C -0.754 174.502 175.328 -0.121 0.000 1.211 67 H CA -0.347 55.615 56.048 -0.143 0.000 1.139 67 H CB 1.754 31.438 29.762 -0.130 0.000 1.838 67 H HN 0.600 nan 8.280 nan 0.000 0.550 68 T N 0.394 114.898 114.554 -0.083 0.000 2.894 68 T HA 0.265 4.615 4.350 0.001 0.000 0.309 68 T C -1.314 173.381 174.700 -0.008 0.000 1.208 68 T CA -0.876 61.174 62.100 -0.084 0.000 1.016 68 T CB 1.497 70.294 68.868 -0.118 0.000 1.192 68 T HN 0.750 nan 8.240 nan 0.000 0.491 69 E N 2.225 122.452 120.200 0.045 0.000 2.331 69 E HA 0.568 4.918 4.350 0.001 0.000 0.272 69 E C -0.767 175.939 176.600 0.176 0.000 1.036 69 E CA -0.431 56.032 56.400 0.105 0.000 0.864 69 E CB 0.817 30.557 29.700 0.066 0.000 1.035 69 E HN 0.465 nan 8.360 nan 0.000 0.408 70 F N -1.604 118.260 119.950 -0.143 0.000 2.713 70 F HA 0.456 4.983 4.527 0.000 0.000 0.311 70 F C -1.377 174.343 175.800 -0.134 0.000 1.141 70 F CA -1.132 56.767 58.000 -0.168 0.000 0.939 70 F CB 1.297 40.051 39.000 -0.410 0.000 1.325 70 F HN 0.102 nan 8.300 nan 0.000 0.453 71 T N 4.180 118.521 114.554 -0.356 0.000 2.991 71 T HA 0.425 4.775 4.350 0.001 0.000 0.347 71 T C -2.812 171.710 174.700 -0.298 0.000 1.122 71 T CA -1.057 60.795 62.100 -0.413 0.000 1.062 71 T CB 1.086 69.870 68.868 -0.141 0.000 1.043 71 T HN 0.516 nan 8.240 nan 0.000 0.491 72 P HA 0.237 nan 4.420 nan 0.000 0.269 72 P C -0.174 177.207 177.300 0.136 0.000 1.215 72 P CA -0.055 63.061 63.100 0.027 0.000 0.780 72 P CB 0.759 32.539 31.700 0.134 0.000 0.898 73 T N -2.646 112.066 114.554 0.264 0.000 2.838 73 T HA 0.262 4.612 4.350 0.001 0.000 0.292 73 T C 0.957 175.772 174.700 0.191 0.000 1.113 73 T CA -0.499 61.707 62.100 0.177 0.000 1.008 73 T CB 1.634 70.591 68.868 0.149 0.000 1.259 73 T HN 0.241 nan 8.240 nan 0.000 0.520 74 E N 0.481 120.754 120.200 0.123 0.000 2.153 74 E HA -0.078 4.273 4.350 0.001 0.000 0.194 74 E C 1.860 178.521 176.600 0.101 0.000 0.988 74 E CA 2.427 58.885 56.400 0.098 0.000 0.811 74 E CB -0.487 29.250 29.700 0.061 0.000 0.746 74 E HN 0.858 nan 8.360 nan 0.000 0.466 75 T N -2.839 111.778 114.554 0.106 0.000 2.985 75 T HA 0.158 4.509 4.350 0.001 0.000 0.254 75 T C 0.211 174.974 174.700 0.103 0.000 1.021 75 T CA -0.405 61.747 62.100 0.088 0.000 0.957 75 T CB 0.049 68.950 68.868 0.054 0.000 1.047 75 T HN -0.147 nan 8.240 nan 0.000 0.511 76 D N 3.046 123.537 120.400 0.151 0.000 2.424 76 D HA 0.280 4.921 4.640 0.001 0.000 0.244 76 D C -0.193 176.187 176.300 0.133 0.000 1.134 76 D CA 0.522 54.581 54.000 0.098 0.000 0.881 76 D CB 1.379 42.254 40.800 0.125 0.000 1.191 76 D HN 0.193 nan 8.370 nan 0.000 0.445 77 T N 2.281 116.822 114.554 -0.023 0.000 2.867 77 T HA 0.438 4.788 4.350 0.001 0.000 0.282 77 T C -0.489 174.140 174.700 -0.117 0.000 1.000 77 T CA -0.384 61.776 62.100 0.100 0.000 1.042 77 T CB 0.557 69.505 68.868 0.133 0.000 0.973 77 T HN 0.141 nan 8.240 nan 0.000 0.465 78 Y N 0.461 120.951 120.300 0.317 0.000 2.512 78 Y HA 0.698 5.249 4.550 0.000 0.000 0.348 78 Y C 0.124 176.082 175.900 0.096 0.000 0.990 78 Y CA -0.933 57.253 58.100 0.143 0.000 1.033 78 Y CB 2.109 40.565 38.460 -0.006 0.000 1.259 78 Y HN 0.877 nan 8.280 nan 0.000 0.461 79 A N 0.580 123.430 122.820 0.050 0.000 2.609 79 A HA 0.708 5.028 4.320 0.001 0.000 0.291 79 A C -1.917 175.579 177.584 -0.148 0.000 1.096 79 A CA -0.739 51.188 52.037 -0.184 0.000 0.684 79 A CB 1.237 19.836 19.000 -0.668 0.000 1.282 79 A HN 0.825 nan 8.150 nan 0.000 0.412 80 c N 0.713 119.215 118.600 -0.163 0.000 2.408 80 c HA 0.844 5.415 4.570 0.001 0.000 0.321 80 c C -0.091 173.921 174.090 -0.130 0.000 1.245 80 c CA -0.456 55.801 56.329 -0.119 0.000 1.523 80 c CB 0.524 42.988 42.510 -0.078 0.000 2.178 80 c HN 0.904 nan 8.230 nan 0.000 0.488 81 R N 4.784 125.216 120.500 -0.112 0.000 2.393 81 R HA 0.756 5.097 4.340 0.001 0.000 0.315 81 R C -1.730 174.519 176.300 -0.085 0.000 0.952 81 R CA -0.323 55.719 56.100 -0.096 0.000 0.842 81 R CB 1.329 31.577 30.300 -0.087 0.000 1.163 81 R HN 0.633 nan 8.270 nan 0.000 0.450 82 V N 4.734 124.601 119.914 -0.079 0.000 2.495 82 V HA 0.381 4.501 4.120 0.001 0.000 0.298 82 V C -0.398 175.658 176.094 -0.063 0.000 1.031 82 V CA -0.764 61.478 62.300 -0.096 0.000 0.871 82 V CB 1.716 33.465 31.823 -0.124 0.000 0.988 82 V HN 0.691 nan 8.190 nan 0.000 0.432 83 K N 4.340 124.702 120.400 -0.062 0.000 2.307 83 K HA 0.521 4.841 4.320 0.001 0.000 0.263 83 K C -1.204 175.411 176.600 0.025 0.000 0.973 83 K CA -0.543 55.734 56.287 -0.017 0.000 0.846 83 K CB 0.958 33.446 32.500 -0.020 0.000 1.100 83 K HN 0.950 nan 8.250 nan 0.000 0.438 84 H N 2.818 121.850 119.070 -0.064 0.000 2.996 84 H HA 0.086 4.643 4.556 0.000 0.000 0.368 84 H C -0.364 174.972 175.328 0.013 0.000 1.185 84 H CA -0.472 55.547 56.048 -0.047 0.000 1.160 84 H CB 1.950 31.656 29.762 -0.094 0.000 1.820 84 H HN 0.733 nan 8.280 nan 0.000 0.547 85 D N 1.494 121.567 120.400 -0.544 0.000 2.203 85 D HA -0.224 4.416 4.640 0.001 0.000 0.199 85 D C 1.947 178.159 176.300 -0.145 0.000 0.997 85 D CA 2.070 55.878 54.000 -0.320 0.000 0.863 85 D CB 0.001 40.590 40.800 -0.351 0.000 0.928 85 D HN 0.523 nan 8.370 nan 0.000 0.458 86 S N -0.899 114.775 115.700 -0.043 0.000 2.481 86 S HA -0.044 4.426 4.470 0.001 0.000 0.231 86 S C 0.822 175.497 174.600 0.125 0.000 0.996 86 S CA 0.231 58.528 58.200 0.161 0.000 0.942 86 S CB -0.265 63.158 63.200 0.372 0.000 0.768 86 S HN 0.139 nan 8.310 nan 0.000 0.520 87 M N 0.412 120.077 119.600 0.107 0.000 2.436 87 M HA 0.607 5.088 4.480 0.001 0.000 0.331 87 M C 1.182 177.506 176.300 0.039 0.000 1.135 87 M CA -0.311 55.033 55.300 0.074 0.000 0.987 87 M CB 1.960 34.608 32.600 0.079 0.000 1.687 87 M HN 0.107 nan 8.290 nan 0.000 0.445 88 A N 2.286 125.125 122.820 0.032 0.000 1.877 88 A HA -0.027 4.294 4.320 0.001 0.000 0.216 88 A C 0.621 178.216 177.584 0.017 0.000 1.186 88 A CA 1.370 53.419 52.037 0.020 0.000 0.620 88 A CB -0.064 18.948 19.000 0.020 0.000 0.822 88 A HN 0.854 nan 8.150 nan 0.000 0.443 89 E N -1.168 119.045 120.200 0.021 0.000 2.378 89 E HA 0.458 4.808 4.350 0.001 0.000 0.265 89 E C -2.853 173.758 176.600 0.018 0.000 0.932 89 E CA -2.559 53.851 56.400 0.017 0.000 0.795 89 E CB 0.768 30.479 29.700 0.018 0.000 1.296 89 E HN 0.002 nan 8.360 nan 0.000 0.438 90 P HA 0.069 nan 4.420 nan 0.000 0.271 90 P C -0.980 176.323 177.300 0.005 0.000 1.216 90 P CA -0.177 62.925 63.100 0.003 0.000 0.771 90 P CB 0.451 32.147 31.700 -0.008 0.000 0.864 91 K N 2.016 122.415 120.400 -0.002 0.000 2.211 91 K HA 0.403 4.724 4.320 0.001 0.000 0.275 91 K C -0.832 175.754 176.600 -0.022 0.000 1.024 91 K CA -0.070 56.218 56.287 0.002 0.000 0.887 91 K CB 0.153 32.657 32.500 0.008 0.000 1.084 91 K HN 0.287 nan 8.250 nan 0.000 0.463 92 T N 3.818 118.362 114.554 -0.017 0.000 2.770 92 T HA 0.416 4.766 4.350 0.001 0.000 0.283 92 T C -0.962 173.689 174.700 -0.081 0.000 0.988 92 T CA -0.678 61.370 62.100 -0.088 0.000 0.957 92 T CB 0.992 69.800 68.868 -0.100 0.000 0.930 92 T HN 0.280 nan 8.240 nan 0.000 0.443 93 V N 4.477 124.314 119.914 -0.128 0.000 2.409 93 V HA 0.397 4.518 4.120 0.001 0.000 0.291 93 V C -0.850 175.180 176.094 -0.107 0.000 1.020 93 V CA -1.033 61.251 62.300 -0.028 0.000 0.848 93 V CB 0.710 32.554 31.823 0.036 0.000 0.990 93 V HN 0.790 nan 8.190 nan 0.000 0.430 94 Y N 2.324 122.688 120.300 0.107 0.000 2.301 94 Y HA 0.306 4.856 4.550 0.001 0.000 0.325 94 Y C 0.096 176.128 175.900 0.220 0.000 1.203 94 Y CA -0.092 58.096 58.100 0.148 0.000 1.255 94 Y CB 0.920 39.444 38.460 0.106 0.000 1.232 94 Y HN 0.759 nan 8.280 nan 0.000 0.501 95 W N 5.042 126.461 121.300 0.198 0.000 2.304 95 W HA 0.188 4.849 4.660 0.001 0.000 0.313 95 W C -0.769 175.857 176.519 0.178 0.000 1.323 95 W CA -0.827 56.608 57.345 0.151 0.000 1.223 95 W CB 0.405 29.934 29.460 0.114 0.000 1.237 95 W HN 0.386 nan 8.180 nan 0.000 0.535 96 D N 6.249 126.529 120.400 -0.199 0.000 2.440 96 D HA 0.119 4.759 4.640 0.001 0.000 0.239 96 D C 1.384 177.298 176.300 -0.643 0.000 1.084 96 D CA -0.482 53.315 54.000 -0.340 0.000 0.843 96 D CB 1.045 41.788 40.800 -0.094 0.000 1.097 96 D HN 0.699 nan 8.370 nan 0.000 0.531 97 R N 2.278 122.190 120.500 -0.980 0.000 2.293 97 R HA -0.060 4.281 4.340 0.001 0.000 0.219 97 R C -0.242 175.923 176.300 -0.226 0.000 1.091 97 R CA 0.927 56.569 56.100 -0.763 0.000 1.004 97 R CB 0.105 29.968 30.300 -0.728 0.000 0.865 97 R HN 0.123 nan 8.270 nan 0.000 0.469 98 D N 0.128 120.421 120.400 -0.178 0.000 2.342 98 D HA 0.210 4.850 4.640 0.001 0.000 0.221 98 D C 0.370 176.654 176.300 -0.026 0.000 1.101 98 D CA 0.428 54.387 54.000 -0.069 0.000 0.837 98 D CB 0.350 41.112 40.800 -0.064 0.000 0.938 98 D HN 0.302 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.594 119.600 -0.010 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411