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 1kj2_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 0.000 176.136 176.117 0.031 0.000 1.063 1 I CA 0.000 61.300 61.300 0.000 0.000 1.566 1 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 2 Q N 4.935 124.793 119.800 0.097 0.000 2.357 2 Q HA 0.450 4.789 4.340 -0.001 0.000 0.266 2 Q C -0.448 175.671 176.000 0.199 0.000 1.021 2 Q CA -0.680 55.241 55.803 0.197 0.000 0.784 2 Q CB 2.693 31.553 28.738 0.204 0.000 1.243 2 Q HN 0.324 nan 8.270 nan 0.000 0.465 3 K N 1.390 121.925 120.400 0.226 0.000 2.237 3 K HA 0.206 4.526 4.320 -0.001 0.000 0.270 3 K C -0.192 176.514 176.600 0.178 0.000 1.015 3 K CA -0.138 56.256 56.287 0.178 0.000 0.949 3 K CB 0.550 33.154 32.500 0.173 0.000 0.976 3 K HN 0.405 nan 8.250 nan 0.000 0.472 4 T N 4.408 119.037 114.554 0.125 0.000 2.779 4 T HA 0.132 4.482 4.350 -0.001 0.000 0.296 4 T C -2.130 172.609 174.700 0.064 0.000 0.938 4 T CA -1.526 60.630 62.100 0.094 0.000 1.119 4 T CB 0.316 69.227 68.868 0.072 0.000 0.891 4 T HN 0.401 nan 8.240 nan 0.000 0.526 5 P HA 0.040 nan 4.420 nan 0.000 0.265 5 P C -0.586 176.706 177.300 -0.014 0.000 1.193 5 P CA -0.246 62.834 63.100 -0.034 0.000 0.765 5 P CB 0.626 32.164 31.700 -0.269 0.000 0.823 6 Q N 2.612 122.419 119.800 0.011 0.000 2.256 6 Q HA 0.551 4.891 4.340 -0.001 0.000 0.257 6 Q C 0.104 176.107 176.000 0.005 0.000 0.936 6 Q CA -0.538 55.275 55.803 0.016 0.000 0.903 6 Q CB 1.729 30.486 28.738 0.031 0.000 1.263 6 Q HN 0.476 nan 8.270 nan 0.000 0.440 7 I N 1.163 121.752 120.570 0.032 0.000 2.608 7 I HA 0.366 4.535 4.170 -0.001 0.000 0.295 7 I C -0.194 176.000 176.117 0.129 0.000 1.049 7 I CA -0.672 60.663 61.300 0.058 0.000 1.063 7 I CB 2.052 40.066 38.000 0.024 0.000 1.248 7 I HN 0.240 nan 8.210 nan 0.000 0.424 8 Q N 4.343 124.276 119.800 0.223 0.000 2.285 8 Q HA 0.557 4.896 4.340 -0.001 0.000 0.269 8 Q C -1.626 174.627 176.000 0.422 0.000 1.030 8 Q CA -0.693 55.297 55.803 0.312 0.000 0.788 8 Q CB 3.536 32.469 28.738 0.325 0.000 1.266 8 Q HN 0.417 nan 8.270 nan 0.000 0.438 9 V N 4.372 124.515 119.914 0.382 0.000 2.378 9 V HA 0.579 4.698 4.120 -0.001 0.000 0.288 9 V C -0.936 175.452 176.094 0.491 0.000 1.016 9 V CA -0.542 61.930 62.300 0.286 0.000 0.840 9 V CB 0.300 32.253 31.823 0.218 0.000 0.994 9 V HN 0.738 nan 8.190 nan 0.000 0.431 10 Y N 2.012 122.381 120.300 0.115 0.000 2.840 10 Y HA 0.871 5.421 4.550 -0.000 0.000 0.324 10 Y C -0.134 175.725 175.900 -0.068 0.000 1.378 10 Y CA -1.147 57.063 58.100 0.184 0.000 1.077 10 Y CB 1.398 39.938 38.460 0.133 0.000 1.361 10 Y HN 0.481 nan 8.280 nan 0.000 0.459 11 S N -0.181 115.577 115.700 0.098 0.000 2.607 11 S HA 0.458 4.927 4.470 -0.001 0.000 0.303 11 S C 0.445 175.021 174.600 -0.039 0.000 1.086 11 S CA -0.795 57.347 58.200 -0.096 0.000 0.995 11 S CB 2.402 65.658 63.200 0.093 0.000 1.084 11 S HN 0.957 nan 8.310 nan 0.000 0.507 12 R N 0.498 120.882 120.500 -0.192 0.000 2.073 12 R HA -0.059 4.281 4.340 -0.001 0.000 0.234 12 R C 0.181 176.212 176.300 -0.448 0.000 1.134 12 R CA 1.413 57.291 56.100 -0.370 0.000 0.952 12 R CB -0.189 29.763 30.300 -0.581 0.000 0.850 12 R HN 0.785 nan 8.270 nan 0.000 0.433 13 H N -1.040 118.066 119.070 0.060 0.000 2.737 13 H HA 0.351 4.907 4.556 -0.001 0.000 0.358 13 H C -2.366 173.024 175.328 0.105 0.000 1.187 13 H CA -2.862 53.224 56.048 0.064 0.000 1.221 13 H CB 0.988 30.768 29.762 0.030 0.000 1.799 13 H HN -0.020 nan 8.280 nan 0.000 0.568 14 P HA 0.005 nan 4.420 nan 0.000 0.263 14 P C -2.232 175.184 177.300 0.193 0.000 1.195 14 P CA -0.636 62.576 63.100 0.186 0.000 0.762 14 P CB -0.098 31.680 31.700 0.131 0.000 0.799 15 P HA 0.121 nan 4.420 nan 0.000 0.271 15 P C -0.693 176.699 177.300 0.154 0.000 1.218 15 P CA 0.303 63.557 63.100 0.256 0.000 0.780 15 P CB 1.116 33.136 31.700 0.535 0.000 0.901 16 E N 1.414 121.669 120.200 0.092 0.000 2.307 16 E HA 0.173 4.523 4.350 -0.001 0.000 0.280 16 E C -0.684 175.930 176.600 0.024 0.000 0.900 16 E CA -0.805 55.627 56.400 0.054 0.000 0.790 16 E CB 1.147 30.863 29.700 0.028 0.000 1.261 16 E HN 0.402 nan 8.360 nan 0.000 0.405 17 N N 1.323 120.049 118.700 0.044 0.000 2.357 17 N HA -0.003 4.737 4.740 -0.001 0.000 0.257 17 N C 1.067 176.577 175.510 0.000 0.000 1.250 17 N CA 1.773 54.843 53.050 0.033 0.000 0.862 17 N CB 1.091 39.607 38.487 0.048 0.000 1.066 17 N HN 0.963 nan 8.380 nan 0.000 0.468 18 G N 2.009 110.796 108.800 -0.021 0.000 2.420 18 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.221 18 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.221 18 G C 0.271 175.138 174.900 -0.054 0.000 1.117 18 G CA 0.108 45.191 45.100 -0.028 0.000 0.657 18 G HN 0.606 nan 8.290 nan 0.000 0.512 19 K N 2.626 122.989 120.400 -0.061 0.000 2.338 19 K HA 0.450 4.770 4.320 -0.001 0.000 0.290 19 K C -2.321 174.204 176.600 -0.125 0.000 1.069 19 K CA -1.683 54.560 56.287 -0.072 0.000 0.941 19 K CB 0.665 33.135 32.500 -0.049 0.000 1.023 19 K HN 0.122 nan 8.250 nan 0.000 0.477 20 P HA -0.033 nan 4.420 nan 0.000 0.264 20 P C -0.815 176.414 177.300 -0.118 0.000 1.183 20 P CA 0.114 63.125 63.100 -0.148 0.000 0.763 20 P CB 0.577 32.231 31.700 -0.078 0.000 0.807 21 N N 2.088 120.682 118.700 -0.177 0.000 3.229 21 N HA 0.494 5.233 4.740 -0.001 0.000 0.315 21 N C -1.557 174.018 175.510 0.108 0.000 1.520 21 N CA -0.437 52.610 53.050 -0.005 0.000 0.769 21 N CB 1.267 39.721 38.487 -0.055 0.000 1.766 21 N HN 0.027 nan 8.380 nan 0.000 0.618 22 I N 2.284 122.932 120.570 0.130 0.000 2.436 22 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 22 I C -0.513 175.523 176.117 -0.135 0.000 1.010 22 I CA -0.661 60.656 61.300 0.028 0.000 1.098 22 I CB 1.174 39.104 38.000 -0.117 0.000 1.266 22 I HN 0.411 nan 8.210 nan 0.000 0.434 23 L N 8.198 129.158 121.223 -0.437 0.000 2.264 23 L HA 0.472 4.812 4.340 -0.001 0.000 0.289 23 L C -0.259 176.259 176.870 -0.586 0.000 1.044 23 L CA 0.216 54.491 54.840 -0.943 0.000 0.807 23 L CB 0.341 41.323 42.059 -1.795 0.000 1.192 23 L HN 0.435 nan 8.230 nan 0.000 0.425 24 N N 3.655 121.966 118.700 -0.649 0.000 2.466 24 N HA 0.433 5.172 4.740 -0.001 0.000 0.294 24 N C -1.387 173.821 175.510 -0.503 0.000 1.129 24 N CA -0.348 52.345 53.050 -0.595 0.000 0.931 24 N CB 1.883 39.769 38.487 -1.001 0.000 1.193 24 N HN 0.648 nan 8.380 nan 0.000 0.500 25 c N 3.054 121.522 118.600 -0.219 0.000 2.478 25 c HA 0.367 4.936 4.570 -0.001 0.000 0.334 25 c C -1.230 172.953 174.090 0.154 0.000 1.106 25 c CA -0.728 55.578 56.329 -0.038 0.000 1.363 25 c CB -1.179 41.296 42.510 -0.057 0.000 1.941 25 c HN 0.668 nan 8.230 nan 0.000 0.436 26 Y N 6.019 126.402 120.300 0.138 0.000 2.434 26 Y HA 0.630 5.180 4.550 -0.001 0.000 0.341 26 Y C -0.332 175.663 175.900 0.157 0.000 0.965 26 Y CA -0.444 57.777 58.100 0.203 0.000 1.205 26 Y CB 1.031 39.694 38.460 0.339 0.000 1.121 26 Y HN 0.552 nan 8.280 nan 0.000 0.507 27 V N 6.141 126.021 119.914 -0.056 0.000 2.435 27 V HA 0.656 4.776 4.120 -0.001 0.000 0.290 27 V C 0.114 176.161 176.094 -0.078 0.000 1.030 27 V CA -0.308 61.927 62.300 -0.108 0.000 0.881 27 V CB 1.268 32.982 31.823 -0.182 0.000 0.983 27 V HN 0.852 nan 8.190 nan 0.000 0.445 28 T N 0.599 115.141 114.554 -0.020 0.000 2.716 28 T HA 0.465 4.815 4.350 -0.001 0.000 0.286 28 T C -0.357 174.499 174.700 0.260 0.000 1.052 28 T CA -0.568 61.596 62.100 0.106 0.000 1.024 28 T CB 1.712 70.476 68.868 -0.173 0.000 1.349 28 T HN 0.424 nan 8.240 nan 0.000 0.525 29 Q N -0.215 119.692 119.800 0.178 0.000 2.457 29 Q HA -0.147 4.193 4.340 -0.001 0.000 0.283 29 Q C -0.572 175.571 176.000 0.238 0.000 1.234 29 Q CA 0.835 56.733 55.803 0.159 0.000 0.877 29 Q CB -2.572 26.231 28.738 0.109 0.000 1.250 29 Q HN 0.756 nan 8.270 nan 0.000 0.481 30 F N -2.181 117.809 119.950 0.067 0.000 2.561 30 F HA 0.873 5.399 4.527 -0.001 0.000 0.321 30 F C -0.150 175.795 175.800 0.241 0.000 1.065 30 F CA -1.215 56.783 58.000 -0.003 0.000 0.934 30 F CB 1.793 40.562 39.000 -0.385 0.000 1.215 30 F HN 0.040 nan 8.300 nan 0.000 0.471 31 H N 1.840 121.121 119.070 0.352 0.000 3.123 31 H HA 0.336 4.891 4.556 -0.001 0.000 0.346 31 H C -3.127 172.455 175.328 0.423 0.000 1.138 31 H CA -1.593 54.666 56.048 0.352 0.000 1.273 31 H CB 3.141 33.061 29.762 0.264 0.000 1.926 31 H HN 0.538 nan 8.280 nan 0.000 0.524 32 P HA 0.069 nan 4.420 nan 0.000 0.272 32 P C -2.191 175.068 177.300 -0.068 0.000 1.254 32 P CA -0.856 62.301 63.100 0.095 0.000 0.795 32 P CB 0.712 32.460 31.700 0.081 0.000 1.022 33 P HA -0.081 nan 4.420 nan 0.000 0.236 33 P C 0.662 177.900 177.300 -0.104 0.000 1.177 33 P CA 1.045 63.645 63.100 -0.833 0.000 0.773 33 P CB -0.174 30.493 31.700 -1.721 0.000 0.878 34 H N 0.562 119.577 119.070 -0.092 0.000 2.722 34 H HA 0.404 4.960 4.556 -0.001 0.000 0.328 34 H C -0.740 174.642 175.328 0.090 0.000 1.067 34 H CA -0.127 55.905 56.048 -0.027 0.000 1.447 34 H CB 0.361 30.083 29.762 -0.067 0.000 1.469 34 H HN -0.004 nan 8.280 nan 0.000 0.544 35 I N 4.472 124.843 120.570 -0.331 0.000 2.743 35 I HA 0.104 4.274 4.170 -0.001 0.000 0.292 35 I C -1.246 174.651 176.117 -0.366 0.000 1.343 35 I CA -0.553 60.551 61.300 -0.327 0.000 1.038 35 I CB 2.370 40.181 38.000 -0.315 0.000 1.311 35 I HN 0.657 nan 8.210 nan 0.000 0.426 36 E N 7.158 127.163 120.200 -0.325 0.000 2.109 36 E HA 0.558 4.908 4.350 -0.001 0.000 0.278 36 E C -1.326 175.174 176.600 -0.166 0.000 0.954 36 E CA -0.464 55.810 56.400 -0.209 0.000 0.779 36 E CB 1.235 30.833 29.700 -0.170 0.000 1.093 36 E HN 0.385 nan 8.360 nan 0.000 0.401 37 I N 3.781 124.270 120.570 -0.134 0.000 2.466 37 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 37 I C -0.445 175.615 176.117 -0.094 0.000 1.026 37 I CA -0.604 60.622 61.300 -0.123 0.000 1.078 37 I CB 1.857 39.782 38.000 -0.125 0.000 1.249 37 I HN 0.410 nan 8.210 nan 0.000 0.429 38 Q N 5.991 125.738 119.800 -0.089 0.000 2.394 38 Q HA 0.675 5.014 4.340 -0.001 0.000 0.273 38 Q C -1.225 174.728 176.000 -0.078 0.000 1.089 38 Q CA -0.741 55.017 55.803 -0.075 0.000 0.812 38 Q CB 3.437 32.137 28.738 -0.063 0.000 1.353 38 Q HN 0.539 nan 8.270 nan 0.000 0.438 39 M N 2.977 122.537 119.600 -0.068 0.000 2.243 39 M HA 0.498 4.978 4.480 -0.001 0.000 0.324 39 M C -1.264 175.021 176.300 -0.025 0.000 1.031 39 M CA -0.480 54.782 55.300 -0.064 0.000 0.949 39 M CB 1.322 33.869 32.600 -0.089 0.000 1.615 39 M HN 0.351 nan 8.290 nan 0.000 0.430 40 L N 2.596 123.814 121.223 -0.009 0.000 2.333 40 L HA 0.654 4.994 4.340 -0.001 0.000 0.269 40 L C -0.299 176.611 176.870 0.067 0.000 1.010 40 L CA -0.802 54.046 54.840 0.013 0.000 0.818 40 L CB 1.968 44.010 42.059 -0.029 0.000 1.306 40 L HN 0.601 nan 8.230 nan 0.000 0.430 41 K N 2.478 122.891 120.400 0.021 0.000 2.604 41 K HA 0.263 4.582 4.320 -0.001 0.000 0.247 41 K C -0.763 175.781 176.600 -0.094 0.000 0.956 41 K CA -0.464 55.764 56.287 -0.098 0.000 0.896 41 K CB 0.678 33.175 32.500 -0.005 0.000 1.131 41 K HN 0.682 nan 8.250 nan 0.000 0.440 42 N N 2.938 121.571 118.700 -0.112 0.000 2.740 42 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 42 N C 0.560 176.074 175.510 0.006 0.000 1.062 42 N CA 1.586 54.612 53.050 -0.040 0.000 0.704 42 N CB -1.286 37.168 38.487 -0.055 0.000 0.968 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -1.641 107.177 108.800 0.029 0.000 2.241 43 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.244 43 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.244 43 G C 0.150 175.058 174.900 0.014 0.000 0.998 43 G CA 0.779 45.900 45.100 0.034 0.000 0.621 43 G HN 0.528 nan 8.290 nan 0.000 0.519 44 K N 0.734 121.138 120.400 0.007 0.000 2.098 44 K HA 0.536 4.856 4.320 -0.001 0.000 0.258 44 K C 0.148 176.751 176.600 0.005 0.000 0.973 44 K CA -0.690 55.601 56.287 0.006 0.000 0.898 44 K CB 0.824 33.328 32.500 0.008 0.000 1.057 44 K HN 0.156 nan 8.250 nan 0.000 0.447 45 K N 2.184 122.585 120.400 0.001 0.000 2.322 45 K HA 0.190 4.510 4.320 -0.001 0.000 0.283 45 K C -0.193 176.411 176.600 0.006 0.000 1.042 45 K CA -0.008 56.278 56.287 -0.003 0.000 0.958 45 K CB 0.490 32.983 32.500 -0.010 0.000 0.984 45 K HN 0.368 nan 8.250 nan 0.000 0.473 46 I N 5.461 126.036 120.570 0.008 0.000 2.416 46 I HA 0.045 4.214 4.170 -0.001 0.000 0.288 46 I C -1.446 174.670 176.117 -0.002 0.000 1.051 46 I CA -1.851 59.460 61.300 0.018 0.000 1.375 46 I CB 1.171 39.188 38.000 0.028 0.000 1.407 46 I HN 0.507 nan 8.210 nan 0.000 0.516 47 P HA -0.096 nan 4.420 nan 0.000 0.217 47 P C 0.359 177.650 177.300 -0.014 0.000 1.154 47 P CA 0.733 63.830 63.100 -0.006 0.000 0.841 47 P CB 0.150 31.852 31.700 0.002 0.000 0.788 48 K N 1.287 121.681 120.400 -0.010 0.000 2.155 48 K HA 0.239 4.558 4.320 -0.001 0.000 0.240 48 K C -1.193 175.380 176.600 -0.045 0.000 1.193 48 K CA -0.075 56.201 56.287 -0.018 0.000 1.104 48 K CB -0.480 32.020 32.500 0.000 0.000 1.558 48 K HN -0.154 nan 8.250 nan 0.000 0.313 49 V N 4.323 124.195 119.914 -0.070 0.000 2.376 49 V HA 0.200 4.320 4.120 -0.001 0.000 0.287 49 V C -0.485 175.507 176.094 -0.170 0.000 1.015 49 V CA -0.872 61.356 62.300 -0.121 0.000 0.834 49 V CB 1.426 33.186 31.823 -0.105 0.000 1.001 49 V HN 0.606 nan 8.190 nan 0.000 0.428 50 E N 5.611 125.629 120.200 -0.303 0.000 2.249 50 E HA 0.561 4.911 4.350 -0.001 0.000 0.280 50 E C -0.824 175.518 176.600 -0.429 0.000 1.016 50 E CA -0.527 55.658 56.400 -0.359 0.000 0.830 50 E CB 1.631 31.079 29.700 -0.420 0.000 1.081 50 E HN 0.483 nan 8.360 nan 0.000 0.395 51 M N 1.574 121.052 119.600 -0.204 0.000 2.436 51 M HA 0.247 4.726 4.480 -0.001 0.000 0.331 51 M C 0.273 176.563 176.300 -0.016 0.000 1.135 51 M CA -0.853 54.386 55.300 -0.102 0.000 0.987 51 M CB 1.722 34.294 32.600 -0.047 0.000 1.687 51 M HN 0.504 nan 8.290 nan 0.000 0.445 52 S N 0.797 116.536 115.700 0.066 0.000 2.608 52 S HA 0.208 4.678 4.470 -0.001 0.000 0.261 52 S C -0.205 174.441 174.600 0.076 0.000 1.314 52 S CA -0.623 57.642 58.200 0.109 0.000 0.992 52 S CB 0.612 63.921 63.200 0.181 0.000 0.935 52 S HN 0.612 nan 8.310 nan 0.000 0.564 53 D N 1.005 121.446 120.400 0.068 0.000 2.382 53 D HA 0.133 4.773 4.640 -0.001 0.000 0.245 53 D C 0.192 176.514 176.300 0.036 0.000 1.120 53 D CA 0.102 54.131 54.000 0.048 0.000 0.890 53 D CB 0.643 41.468 40.800 0.042 0.000 1.201 53 D HN 0.600 nan 8.370 nan 0.000 0.433 54 M N 1.244 120.868 119.600 0.040 0.000 2.245 54 M HA 0.040 4.519 4.480 -0.001 0.000 0.330 54 M C -0.369 175.913 176.300 -0.029 0.000 1.098 54 M CA 0.921 56.240 55.300 0.032 0.000 1.172 54 M CB 0.397 33.054 32.600 0.095 0.000 1.467 54 M HN 0.206 nan 8.290 nan 0.000 0.454 55 S N 2.405 117.973 115.700 -0.221 0.000 2.596 55 S HA 0.756 5.225 4.470 -0.001 0.000 0.270 55 S C -1.384 172.904 174.600 -0.521 0.000 1.155 55 S CA -0.798 57.160 58.200 -0.403 0.000 0.827 55 S CB 1.490 64.299 63.200 -0.652 0.000 1.130 55 S HN 0.638 nan 8.310 nan 0.000 0.467 56 F N -0.165 119.484 119.950 -0.503 0.000 2.664 56 F HA 0.947 5.474 4.527 -0.001 0.000 0.329 56 F C -0.192 175.530 175.800 -0.129 0.000 1.090 56 F CA -0.866 56.804 58.000 -0.550 0.000 0.978 56 F CB 0.922 39.289 39.000 -1.053 0.000 1.378 56 F HN 0.599 nan 8.300 nan 0.000 0.495 57 S N -0.388 115.385 115.700 0.122 0.000 2.715 57 S HA 0.412 4.882 4.470 -0.001 0.000 0.307 57 S C 0.462 175.029 174.600 -0.056 0.000 1.119 57 S CA -0.972 57.235 58.200 0.011 0.000 0.937 57 S CB 1.830 65.073 63.200 0.071 0.000 1.150 57 S HN 0.818 nan 8.310 nan 0.000 0.521 58 K N 0.762 121.059 120.400 -0.172 0.000 2.184 58 K HA -0.241 4.079 4.320 -0.001 0.000 0.210 58 K C 0.652 176.956 176.600 -0.493 0.000 1.048 58 K CA 2.257 58.366 56.287 -0.297 0.000 0.931 58 K CB -0.453 31.920 32.500 -0.211 0.000 0.718 58 K HN 0.812 nan 8.250 nan 0.000 0.465 59 D N -2.219 117.990 120.400 -0.317 0.000 2.395 59 D HA -0.050 4.589 4.640 -0.001 0.000 0.226 59 D C -0.367 175.831 176.300 -0.170 0.000 1.146 59 D CA -0.236 53.565 54.000 -0.332 0.000 0.830 59 D CB -0.755 39.981 40.800 -0.107 0.000 0.958 59 D HN 0.436 nan 8.370 nan 0.000 0.501 60 W N 0.074 121.424 121.300 0.084 0.000 2.323 60 W HA -0.290 4.370 4.660 -0.000 0.000 0.261 60 W C 0.223 176.694 176.519 -0.079 0.000 1.029 60 W CA 0.356 57.677 57.345 -0.039 0.000 0.499 60 W CB -2.544 26.856 29.460 -0.101 0.000 2.045 60 W HN 0.225 nan 8.180 nan 0.000 1.374 61 S N 0.356 116.144 115.700 0.146 0.000 2.562 61 S HA 0.701 5.171 4.470 -0.001 0.000 0.275 61 S C -0.173 174.352 174.600 -0.126 0.000 1.281 61 S CA -0.871 57.382 58.200 0.088 0.000 1.045 61 S CB 1.141 64.410 63.200 0.116 0.000 0.962 61 S HN 0.062 nan 8.310 nan 0.000 0.503 62 F N 1.406 121.157 119.950 -0.332 0.000 2.368 62 F HA 0.601 5.127 4.527 -0.000 0.000 0.315 62 F C 0.193 175.695 175.800 -0.497 0.000 1.145 62 F CA -0.511 57.155 58.000 -0.558 0.000 1.095 62 F CB 0.682 39.077 39.000 -1.009 0.000 1.286 62 F HN 0.786 nan 8.300 nan 0.000 0.530 63 Y N 0.092 120.348 120.300 -0.073 0.000 2.521 63 Y HA 0.726 5.276 4.550 -0.000 0.000 0.332 63 Y C -1.757 174.273 175.900 0.216 0.000 1.121 63 Y CA -1.914 56.246 58.100 0.099 0.000 1.037 63 Y CB 0.987 39.425 38.460 -0.038 0.000 1.330 63 Y HN 0.647 nan 8.280 nan 0.000 0.452 64 I N 3.812 124.638 120.570 0.426 0.000 2.827 64 I HA 0.674 4.844 4.170 -0.001 0.000 0.298 64 I C -2.265 174.043 176.117 0.318 0.000 1.235 64 I CA -1.280 60.212 61.300 0.319 0.000 1.021 64 I CB 2.226 40.390 38.000 0.273 0.000 1.259 64 I HN 0.825 nan 8.210 nan 0.000 0.427 65 L N 7.343 128.764 121.223 0.329 0.000 2.342 65 L HA 0.877 5.216 4.340 -0.001 0.000 0.276 65 L C -0.677 176.308 176.870 0.191 0.000 0.997 65 L CA -0.118 54.926 54.840 0.340 0.000 0.838 65 L CB 1.039 43.343 42.059 0.410 0.000 1.224 65 L HN 0.693 nan 8.230 nan 0.000 0.416 66 A N 3.807 126.685 122.820 0.097 0.000 2.282 66 A HA 0.879 5.199 4.320 -0.001 0.000 0.319 66 A C -0.894 176.676 177.584 -0.022 0.000 1.121 66 A CA 0.099 52.112 52.037 -0.040 0.000 0.836 66 A CB 0.463 19.422 19.000 -0.070 0.000 1.146 66 A HN 1.069 nan 8.150 nan 0.000 0.494 67 H N -2.115 116.895 119.070 -0.100 0.000 2.902 67 H HA 0.854 5.410 4.556 -0.001 0.000 0.297 67 H C -0.737 174.507 175.328 -0.140 0.000 1.406 67 H CA -0.157 55.794 56.048 -0.161 0.000 1.134 67 H CB 1.339 31.005 29.762 -0.159 0.000 1.833 67 H HN 0.876 nan 8.280 nan 0.000 0.527 68 T N -0.486 114.086 114.554 0.031 0.000 3.230 68 T HA 0.183 4.533 4.350 -0.001 0.000 0.390 68 T C -1.603 173.097 174.700 -0.001 0.000 1.761 68 T CA -0.774 61.322 62.100 -0.007 0.000 1.129 68 T CB 1.151 69.972 68.868 -0.078 0.000 1.583 68 T HN 0.744 nan 8.240 nan 0.000 0.480 69 E N 2.291 122.523 120.200 0.053 0.000 2.392 69 E HA 0.546 4.895 4.350 -0.001 0.000 0.264 69 E C -0.534 176.155 176.600 0.149 0.000 1.024 69 E CA -0.086 56.365 56.400 0.086 0.000 0.903 69 E CB 0.520 30.256 29.700 0.061 0.000 0.963 69 E HN 0.444 nan 8.360 nan 0.000 0.432 70 F N -0.783 119.064 119.950 -0.172 0.000 2.719 70 F HA 0.446 4.973 4.527 -0.001 0.000 0.309 70 F C -1.326 174.372 175.800 -0.170 0.000 1.138 70 F CA -1.157 56.719 58.000 -0.206 0.000 0.943 70 F CB 1.524 40.232 39.000 -0.487 0.000 1.304 70 F HN 0.187 nan 8.300 nan 0.000 0.445 71 T N 4.653 118.929 114.554 -0.464 0.000 2.930 71 T HA 0.534 4.883 4.350 -0.001 0.000 0.313 71 T C -2.974 171.479 174.700 -0.410 0.000 1.019 71 T CA -1.603 60.188 62.100 -0.516 0.000 1.004 71 T CB 0.823 69.574 68.868 -0.196 0.000 0.987 71 T HN 0.684 nan 8.240 nan 0.000 0.456 72 P HA 0.273 nan 4.420 nan 0.000 0.269 72 P C -0.254 177.098 177.300 0.085 0.000 1.209 72 P CA 0.056 63.120 63.100 -0.060 0.000 0.776 72 P CB 0.826 32.557 31.700 0.053 0.000 0.876 73 T N -1.988 112.690 114.554 0.207 0.000 2.831 73 T HA 0.280 4.630 4.350 -0.001 0.000 0.287 73 T C 0.987 175.780 174.700 0.154 0.000 1.070 73 T CA -0.500 61.682 62.100 0.137 0.000 1.010 73 T CB 1.548 70.483 68.868 0.112 0.000 1.264 73 T HN 0.257 nan 8.240 nan 0.000 0.532 74 E N 0.421 120.679 120.200 0.097 0.000 2.106 74 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 74 E C 1.954 178.599 176.600 0.076 0.000 0.984 74 E CA 2.327 58.774 56.400 0.078 0.000 0.806 74 E CB -0.637 29.091 29.700 0.047 0.000 0.750 74 E HN 0.822 nan 8.360 nan 0.000 0.458 75 T N -1.015 113.582 114.554 0.071 0.000 3.010 75 T HA 0.051 4.400 4.350 -0.001 0.000 0.252 75 T C 0.415 175.149 174.700 0.056 0.000 1.047 75 T CA 0.086 62.217 62.100 0.052 0.000 1.140 75 T CB -0.266 68.621 68.868 0.031 0.000 0.885 75 T HN -0.031 nan 8.240 nan 0.000 0.464 76 D N 2.736 123.179 120.400 0.071 0.000 2.548 76 D HA 0.123 4.763 4.640 -0.001 0.000 0.231 76 D C -0.225 176.076 176.300 0.002 0.000 1.142 76 D CA 0.864 54.860 54.000 -0.006 0.000 0.866 76 D CB 0.628 41.422 40.800 -0.010 0.000 1.190 76 D HN 0.197 nan 8.370 nan 0.000 0.469 77 T N 2.220 116.689 114.554 -0.141 0.000 2.823 77 T HA 0.470 4.819 4.350 -0.001 0.000 0.279 77 T C -0.586 174.003 174.700 -0.185 0.000 0.998 77 T CA -0.460 61.644 62.100 0.006 0.000 0.994 77 T CB 0.649 69.567 68.868 0.083 0.000 0.960 77 T HN 0.141 nan 8.240 nan 0.000 0.448 78 Y N 0.607 121.122 120.300 0.359 0.000 2.477 78 Y HA 0.697 5.246 4.550 -0.001 0.000 0.347 78 Y C 0.126 176.118 175.900 0.153 0.000 0.981 78 Y CA -0.961 57.266 58.100 0.211 0.000 1.033 78 Y CB 2.087 40.619 38.460 0.119 0.000 1.245 78 Y HN 0.872 nan 8.280 nan 0.000 0.455 79 A N 0.743 123.625 122.820 0.103 0.000 2.593 79 A HA 0.756 5.075 4.320 -0.001 0.000 0.290 79 A C -1.892 175.621 177.584 -0.119 0.000 1.126 79 A CA -0.754 51.199 52.037 -0.140 0.000 0.695 79 A CB 1.396 20.012 19.000 -0.639 0.000 1.290 79 A HN 0.820 nan 8.150 nan 0.000 0.414 80 c N 0.603 119.117 118.600 -0.145 0.000 2.364 80 c HA 0.795 5.364 4.570 -0.001 0.000 0.324 80 c C -0.159 173.857 174.090 -0.124 0.000 1.234 80 c CA -0.440 55.823 56.329 -0.109 0.000 1.417 80 c CB 0.210 42.677 42.510 -0.073 0.000 2.101 80 c HN 0.860 nan 8.230 nan 0.000 0.466 81 R N 4.599 125.031 120.500 -0.113 0.000 2.338 81 R HA 0.756 5.096 4.340 -0.001 0.000 0.317 81 R C -1.431 174.810 176.300 -0.098 0.000 0.968 81 R CA -0.323 55.715 56.100 -0.103 0.000 0.849 81 R CB 1.336 31.582 30.300 -0.091 0.000 1.128 81 R HN 0.648 nan 8.270 nan 0.000 0.448 82 V N 4.773 124.629 119.914 -0.097 0.000 2.448 82 V HA 0.372 4.492 4.120 -0.001 0.000 0.295 82 V C -0.344 175.695 176.094 -0.092 0.000 1.025 82 V CA -0.798 61.431 62.300 -0.119 0.000 0.859 82 V CB 1.733 33.465 31.823 -0.151 0.000 0.988 82 V HN 0.708 nan 8.190 nan 0.000 0.431 83 K N 3.902 124.241 120.400 -0.102 0.000 2.235 83 K HA 0.577 4.896 4.320 -0.001 0.000 0.266 83 K C -0.957 175.615 176.600 -0.047 0.000 0.980 83 K CA -0.627 55.617 56.287 -0.072 0.000 0.849 83 K CB 1.036 33.484 32.500 -0.086 0.000 1.098 83 K HN 0.803 nan 8.250 nan 0.000 0.445 84 H N 2.322 121.315 119.070 -0.128 0.000 3.087 84 H HA 0.034 4.590 4.556 -0.000 0.000 0.348 84 H C -0.271 175.033 175.328 -0.040 0.000 1.092 84 H CA -0.428 55.552 56.048 -0.114 0.000 1.285 84 H CB 1.711 31.390 29.762 -0.139 0.000 1.875 84 H HN 0.635 nan 8.280 nan 0.000 0.512 85 D N 2.067 122.180 120.400 -0.479 0.000 2.200 85 D HA -0.229 4.411 4.640 -0.001 0.000 0.192 85 D C 1.992 178.236 176.300 -0.093 0.000 1.008 85 D CA 2.397 56.240 54.000 -0.261 0.000 0.872 85 D CB -0.137 40.494 40.800 -0.281 0.000 0.923 85 D HN 0.625 nan 8.370 nan 0.000 0.447 86 S N -0.857 114.852 115.700 0.015 0.000 2.469 86 S HA -0.117 4.352 4.470 -0.001 0.000 0.238 86 S C 0.991 175.668 174.600 0.129 0.000 0.998 86 S CA 0.418 58.725 58.200 0.177 0.000 0.957 86 S CB -0.239 63.180 63.200 0.365 0.000 0.764 86 S HN 0.183 nan 8.310 nan 0.000 0.514 87 M N 0.802 120.467 119.600 0.109 0.000 2.268 87 M HA 0.560 5.040 4.480 -0.001 0.000 0.344 87 M C 1.402 177.722 176.300 0.033 0.000 1.106 87 M CA -0.162 55.178 55.300 0.067 0.000 1.010 87 M CB 1.754 34.391 32.600 0.062 0.000 1.649 87 M HN 0.156 nan 8.290 nan 0.000 0.443 88 A N 3.116 125.953 122.820 0.028 0.000 1.896 88 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 88 A C 0.385 177.976 177.584 0.011 0.000 1.206 88 A CA 1.996 54.043 52.037 0.018 0.000 0.647 88 A CB -0.402 18.609 19.000 0.019 0.000 0.828 88 A HN 0.868 nan 8.150 nan 0.000 0.455 89 E N -3.006 117.201 120.200 0.012 0.000 2.430 89 E HA 0.573 4.923 4.350 -0.001 0.000 0.279 89 E C -2.968 173.635 176.600 0.004 0.000 1.003 89 E CA -2.435 53.968 56.400 0.005 0.000 0.801 89 E CB -0.594 29.109 29.700 0.006 0.000 1.313 89 E HN -0.035 nan 8.360 nan 0.000 0.459 90 P HA -0.123 nan 4.420 nan 0.000 0.271 90 P C -0.967 176.327 177.300 -0.010 0.000 1.179 90 P CA 0.371 63.462 63.100 -0.015 0.000 0.766 90 P CB 0.389 32.077 31.700 -0.020 0.000 0.789 91 K N 1.135 121.521 120.400 -0.024 0.000 2.471 91 K HA 0.452 4.772 4.320 -0.001 0.000 0.252 91 K C -1.116 175.460 176.600 -0.040 0.000 0.938 91 K CA -0.426 55.850 56.287 -0.018 0.000 0.796 91 K CB 1.200 33.690 32.500 -0.016 0.000 1.161 91 K HN 0.338 nan 8.250 nan 0.000 0.425 92 T N 1.984 116.516 114.554 -0.037 0.000 2.888 92 T HA 0.479 4.829 4.350 -0.001 0.000 0.284 92 T C -1.066 173.584 174.700 -0.082 0.000 1.017 92 T CA -0.601 61.436 62.100 -0.105 0.000 1.022 92 T CB 1.701 70.477 68.868 -0.154 0.000 1.013 92 T HN 0.256 nan 8.240 nan 0.000 0.465 93 V N 2.988 122.815 119.914 -0.145 0.000 2.524 93 V HA 0.352 4.471 4.120 -0.001 0.000 0.297 93 V C -1.314 174.728 176.094 -0.086 0.000 1.035 93 V CA -1.036 61.248 62.300 -0.026 0.000 0.867 93 V CB 1.170 33.013 31.823 0.034 0.000 1.004 93 V HN 0.832 nan 8.190 nan 0.000 0.426 94 Y N 2.363 122.723 120.300 0.100 0.000 2.304 94 Y HA 0.317 4.867 4.550 -0.001 0.000 0.327 94 Y C 0.161 176.185 175.900 0.207 0.000 1.209 94 Y CA 0.075 58.260 58.100 0.141 0.000 1.299 94 Y CB 0.866 39.383 38.460 0.095 0.000 1.249 94 Y HN 0.764 nan 8.280 nan 0.000 0.519 95 W N 5.014 126.437 121.300 0.205 0.000 2.253 95 W HA 0.193 4.853 4.660 -0.001 0.000 0.322 95 W C -0.775 175.861 176.519 0.195 0.000 1.342 95 W CA -0.746 56.696 57.345 0.162 0.000 1.218 95 W CB 0.476 30.012 29.460 0.128 0.000 1.205 95 W HN 0.400 nan 8.180 nan 0.000 0.551 96 D N 5.979 126.146 120.400 -0.389 0.000 2.462 96 D HA 0.122 4.762 4.640 -0.001 0.000 0.245 96 D C 1.298 177.137 176.300 -0.768 0.000 1.122 96 D CA -0.448 53.270 54.000 -0.470 0.000 0.864 96 D CB 0.981 41.693 40.800 -0.147 0.000 1.098 96 D HN 0.707 nan 8.370 nan 0.000 0.541 97 R N 2.829 122.700 120.500 -1.049 0.000 2.204 97 R HA -0.187 4.152 4.340 -0.001 0.000 0.253 97 R C 0.185 176.362 176.300 -0.205 0.000 1.172 97 R CA 1.766 57.440 56.100 -0.709 0.000 0.994 97 R CB 0.258 30.257 30.300 -0.503 0.000 0.874 97 R HN 0.370 nan 8.270 nan 0.000 0.462 98 D N -0.606 119.693 120.400 -0.169 0.000 2.333 98 D HA 0.017 4.657 4.640 -0.001 0.000 0.208 98 D C 0.752 177.044 176.300 -0.014 0.000 0.984 98 D CA 0.685 54.650 54.000 -0.059 0.000 0.873 98 D CB 0.196 40.962 40.800 -0.057 0.000 0.935 98 D HN 0.251 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.591 119.600 -0.015 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.325 55.300 0.041 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411