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 3cpl_1_B 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 0.000 176.184 176.117 0.112 0.000 1.063 1 I CA 0.000 61.310 61.300 0.016 0.000 1.566 1 I CB 0.000 38.018 38.000 0.031 0.000 1.214 2 Q N 1.929 121.803 119.800 0.123 0.000 2.337 2 Q HA 0.677 5.021 4.340 0.007 0.000 0.270 2 Q C -0.923 175.198 176.000 0.202 0.000 1.043 2 Q CA -0.347 55.578 55.803 0.203 0.000 0.794 2 Q CB 3.308 32.142 28.738 0.160 0.000 1.281 2 Q HN 0.058 nan 8.270 nan 0.000 0.446 3 K N 0.780 121.351 120.400 0.284 0.000 2.426 3 K HA 0.482 4.806 4.320 0.007 0.000 0.251 3 K C -1.016 175.714 176.600 0.216 0.000 0.941 3 K CA -0.684 55.736 56.287 0.221 0.000 0.808 3 K CB 2.247 34.864 32.500 0.195 0.000 1.265 3 K HN 0.366 nan 8.250 nan 0.000 0.432 4 T N 4.094 118.733 114.554 0.141 0.000 2.761 4 T HA 0.199 4.553 4.350 0.007 0.000 0.296 4 T C -2.469 172.259 174.700 0.046 0.000 0.934 4 T CA -1.331 60.821 62.100 0.087 0.000 1.091 4 T CB 0.578 69.492 68.868 0.076 0.000 0.896 4 T HN 0.211 nan 8.240 nan 0.000 0.515 5 P HA 0.044 nan 4.420 nan 0.000 0.261 5 P C -0.312 176.983 177.300 -0.008 0.000 1.183 5 P CA -0.075 62.988 63.100 -0.061 0.000 0.761 5 P CB 0.397 31.949 31.700 -0.246 0.000 0.785 6 Q N 2.683 122.496 119.800 0.021 0.000 2.235 6 Q HA 0.480 4.825 4.340 0.007 0.000 0.250 6 Q C -0.016 175.979 176.000 -0.009 0.000 0.909 6 Q CA -0.234 55.576 55.803 0.013 0.000 0.910 6 Q CB 1.216 29.965 28.738 0.018 0.000 1.223 6 Q HN 0.409 nan 8.270 nan 0.000 0.432 7 I N 1.499 122.081 120.570 0.021 0.000 2.498 7 I HA 0.288 4.462 4.170 0.007 0.000 0.290 7 I C -0.160 176.028 176.117 0.118 0.000 1.032 7 I CA -0.489 60.837 61.300 0.042 0.000 1.073 7 I CB 1.899 39.916 38.000 0.027 0.000 1.251 7 I HN 0.234 nan 8.210 nan 0.000 0.426 8 Q N 4.879 124.803 119.800 0.207 0.000 2.340 8 Q HA 0.704 5.049 4.340 0.007 0.000 0.268 8 Q C -1.463 174.778 176.000 0.400 0.000 1.031 8 Q CA -0.856 55.154 55.803 0.345 0.000 0.804 8 Q CB 3.457 32.453 28.738 0.430 0.000 1.286 8 Q HN 0.416 nan 8.270 nan 0.000 0.448 9 V N 3.634 123.779 119.914 0.385 0.000 2.531 9 V HA 0.637 4.761 4.120 0.007 0.000 0.301 9 V C -1.230 175.115 176.094 0.418 0.000 1.034 9 V CA -0.785 61.647 62.300 0.219 0.000 0.865 9 V CB 0.891 32.827 31.823 0.189 0.000 0.995 9 V HN 0.775 nan 8.190 nan 0.000 0.424 10 Y N 1.452 121.819 120.300 0.113 0.000 2.583 10 Y HA 0.644 5.197 4.550 0.006 0.000 0.330 10 Y C -0.273 175.593 175.900 -0.056 0.000 1.185 10 Y CA -1.140 57.064 58.100 0.173 0.000 1.107 10 Y CB 0.516 39.071 38.460 0.157 0.000 1.344 10 Y HN 0.604 nan 8.280 nan 0.000 0.463 11 S N 1.888 117.677 115.700 0.149 0.000 2.603 11 S HA 0.316 4.790 4.470 0.007 0.000 0.268 11 S C 0.954 175.624 174.600 0.118 0.000 1.317 11 S CA -0.252 57.972 58.200 0.041 0.000 1.012 11 S CB 1.845 65.194 63.200 0.249 0.000 0.926 11 S HN 1.028 nan 8.310 nan 0.000 0.539 12 R N 0.556 121.061 120.500 0.007 0.000 2.090 12 R HA 0.008 4.352 4.340 0.007 0.000 0.228 12 R C -0.140 175.982 176.300 -0.296 0.000 1.110 12 R CA 1.068 57.082 56.100 -0.143 0.000 0.973 12 R CB -0.119 30.029 30.300 -0.253 0.000 0.869 12 R HN 0.856 nan 8.270 nan 0.000 0.440 13 H N -0.881 118.241 119.070 0.087 0.000 2.710 13 H HA 0.386 4.947 4.556 0.007 0.000 0.361 13 H C -2.450 172.949 175.328 0.118 0.000 1.175 13 H CA -2.516 53.579 56.048 0.078 0.000 1.206 13 H CB 1.361 31.148 29.762 0.042 0.000 1.750 13 H HN -0.005 nan 8.280 nan 0.000 0.553 14 P HA 0.017 nan 4.420 nan 0.000 0.264 14 P C -2.429 174.989 177.300 0.198 0.000 1.193 14 P CA -0.901 62.317 63.100 0.198 0.000 0.763 14 P CB -0.087 31.696 31.700 0.139 0.000 0.810 15 P HA 0.202 nan 4.420 nan 0.000 0.275 15 P C -0.677 176.706 177.300 0.137 0.000 1.227 15 P CA 0.135 63.374 63.100 0.230 0.000 0.781 15 P CB 0.834 32.808 31.700 0.457 0.000 0.906 16 E N 1.717 121.958 120.200 0.068 0.000 2.246 16 E HA 0.238 4.592 4.350 0.007 0.000 0.266 16 E C -0.667 175.943 176.600 0.018 0.000 0.880 16 E CA -0.681 55.744 56.400 0.042 0.000 0.762 16 E CB 0.849 30.557 29.700 0.014 0.000 1.180 16 E HN 0.323 nan 8.360 nan 0.000 0.416 17 N N 2.317 121.042 118.700 0.041 0.000 2.412 17 N HA 0.162 4.906 4.740 0.007 0.000 0.258 17 N C 0.841 176.350 175.510 -0.003 0.000 1.236 17 N CA 1.241 54.309 53.050 0.032 0.000 0.882 17 N CB 0.582 39.101 38.487 0.053 0.000 1.066 17 N HN 0.811 nan 8.380 nan 0.000 0.465 18 G N 1.679 110.463 108.800 -0.026 0.000 2.317 18 G HA2 -0.330 3.634 3.960 0.007 0.000 0.227 18 G HA3 -0.330 3.634 3.960 0.007 0.000 0.227 18 G C 0.214 175.075 174.900 -0.065 0.000 1.042 18 G CA -0.098 44.981 45.100 -0.034 0.000 0.623 18 G HN 0.597 nan 8.290 nan 0.000 0.509 19 K N 2.880 123.232 120.400 -0.080 0.000 2.316 19 K HA 0.458 4.782 4.320 0.007 0.000 0.289 19 K C -1.917 174.590 176.600 -0.155 0.000 1.070 19 K CA -1.796 54.434 56.287 -0.095 0.000 0.928 19 K CB 0.968 33.422 32.500 -0.075 0.000 1.039 19 K HN 0.142 nan 8.250 nan 0.000 0.480 20 P HA -0.054 nan 4.420 nan 0.000 0.267 20 P C -0.914 176.293 177.300 -0.155 0.000 1.201 20 P CA 0.075 63.080 63.100 -0.158 0.000 0.775 20 P CB 0.553 32.199 31.700 -0.090 0.000 0.854 21 N N 0.609 119.215 118.700 -0.157 0.000 3.116 21 N HA 0.381 5.126 4.740 0.007 0.000 0.244 21 N C -1.859 173.708 175.510 0.095 0.000 1.485 21 N CA -0.428 52.600 53.050 -0.036 0.000 0.884 21 N CB 0.880 39.276 38.487 -0.152 0.000 1.415 21 N HN -0.014 nan 8.380 nan 0.000 0.524 22 I N 1.697 122.374 120.570 0.178 0.000 2.433 22 I HA 0.448 4.623 4.170 0.007 0.000 0.292 22 I C -0.426 175.711 176.117 0.033 0.000 1.001 22 I CA -0.802 60.579 61.300 0.134 0.000 1.119 22 I CB 1.134 39.178 38.000 0.073 0.000 1.289 22 I HN 0.447 nan 8.210 nan 0.000 0.438 23 L N 7.499 128.602 121.223 -0.200 0.000 2.307 23 L HA 0.573 4.917 4.340 0.007 0.000 0.284 23 L C -0.604 175.982 176.870 -0.475 0.000 1.023 23 L CA 0.035 54.469 54.840 -0.677 0.000 0.810 23 L CB 0.796 41.935 42.059 -1.533 0.000 1.231 23 L HN 0.456 nan 8.230 nan 0.000 0.423 24 N N 3.445 121.781 118.700 -0.606 0.000 2.399 24 N HA 0.351 5.095 4.740 0.007 0.000 0.295 24 N C -1.343 173.870 175.510 -0.496 0.000 1.048 24 N CA -0.286 52.415 53.050 -0.582 0.000 0.886 24 N CB 1.794 39.703 38.487 -0.963 0.000 1.185 24 N HN 0.657 nan 8.380 nan 0.000 0.487 25 c N 4.094 122.568 118.600 -0.211 0.000 2.293 25 c HA 0.449 5.023 4.570 0.007 0.000 0.323 25 c C -1.001 173.158 174.090 0.115 0.000 1.240 25 c CA -0.668 55.626 56.329 -0.058 0.000 1.497 25 c CB -1.356 41.127 42.510 -0.045 0.000 2.171 25 c HN 0.638 nan 8.230 nan 0.000 0.465 26 Y N 6.029 126.365 120.300 0.059 0.000 2.328 26 Y HA 0.695 5.251 4.550 0.010 0.000 0.333 26 Y C -0.795 175.205 175.900 0.166 0.000 0.958 26 Y CA -0.810 57.384 58.100 0.157 0.000 1.167 26 Y CB 1.328 39.965 38.460 0.296 0.000 1.151 26 Y HN 0.525 nan 8.280 nan 0.000 0.470 27 V N 5.746 125.554 119.914 -0.176 0.000 2.540 27 V HA 0.766 4.891 4.120 0.007 0.000 0.302 27 V C -0.303 175.785 176.094 -0.010 0.000 1.035 27 V CA -0.449 61.781 62.300 -0.117 0.000 0.873 27 V CB 1.555 33.344 31.823 -0.058 0.000 0.992 27 V HN 0.874 nan 8.190 nan 0.000 0.428 28 T N 0.358 114.937 114.554 0.041 0.000 2.816 28 T HA 0.545 4.899 4.350 0.007 0.000 0.299 28 T C -0.454 174.369 174.700 0.204 0.000 1.230 28 T CA -0.618 61.542 62.100 0.099 0.000 1.007 28 T CB 1.928 70.717 68.868 -0.132 0.000 1.289 28 T HN 0.457 nan 8.240 nan 0.000 0.508 29 Q N -0.365 119.527 119.800 0.152 0.000 2.481 29 Q HA -0.145 4.199 4.340 0.007 0.000 0.272 29 Q C -0.467 175.657 176.000 0.206 0.000 1.157 29 Q CA 0.838 56.723 55.803 0.137 0.000 0.935 29 Q CB -2.357 26.443 28.738 0.104 0.000 1.338 29 Q HN 0.809 nan 8.270 nan 0.000 0.494 30 F N -1.728 118.286 119.950 0.107 0.000 2.483 30 F HA 0.823 5.352 4.527 0.003 0.000 0.329 30 F C -0.002 175.991 175.800 0.322 0.000 1.064 30 F CA -1.290 56.750 58.000 0.067 0.000 0.986 30 F CB 1.509 40.346 39.000 -0.272 0.000 1.218 30 F HN 0.056 nan 8.300 nan 0.000 0.484 31 H N 0.877 120.201 119.070 0.425 0.000 3.123 31 H HA 0.416 4.974 4.556 0.004 0.000 0.346 31 H C -3.019 172.567 175.328 0.431 0.000 1.138 31 H CA -1.637 54.642 56.048 0.386 0.000 1.273 31 H CB 2.680 32.604 29.762 0.270 0.000 1.926 31 H HN 0.466 nan 8.280 nan 0.000 0.524 32 P HA 0.152 nan 4.420 nan 0.000 0.277 32 P C -2.324 174.867 177.300 -0.182 0.000 1.271 32 P CA -1.590 61.339 63.100 -0.286 0.000 0.795 32 P CB 0.613 32.277 31.700 -0.061 0.000 1.101 33 P HA -0.063 nan 4.420 nan 0.000 0.229 33 P C -0.050 177.148 177.300 -0.169 0.000 1.160 33 P CA 0.980 63.613 63.100 -0.778 0.000 0.777 33 P CB -0.516 30.294 31.700 -1.484 0.000 0.814 34 H N 0.276 119.286 119.070 -0.101 0.000 3.107 34 H HA 0.236 4.796 4.556 0.007 0.000 0.301 34 H C 0.486 175.838 175.328 0.041 0.000 0.981 34 H CA 0.764 56.784 56.048 -0.047 0.000 1.443 34 H CB -0.293 29.409 29.762 -0.101 0.000 1.479 34 H HN 0.103 nan 8.280 nan 0.000 0.564 35 I N 1.733 122.369 120.570 0.110 0.000 2.842 35 I HA 0.205 4.379 4.170 0.007 0.000 0.297 35 I C -1.379 174.727 176.117 -0.018 0.000 1.380 35 I CA -0.670 60.642 61.300 0.020 0.000 1.018 35 I CB 2.088 39.937 38.000 -0.253 0.000 1.311 35 I HN 0.606 nan 8.210 nan 0.000 0.439 36 E N 7.456 127.632 120.200 -0.039 0.000 2.199 36 E HA 0.514 4.868 4.350 0.007 0.000 0.265 36 E C -1.766 174.799 176.600 -0.059 0.000 0.882 36 E CA -0.603 55.775 56.400 -0.037 0.000 0.759 36 E CB 1.730 31.414 29.700 -0.025 0.000 1.148 36 E HN 0.483 nan 8.360 nan 0.000 0.412 37 I N 3.864 124.402 120.570 -0.054 0.000 2.418 37 I HA 0.257 4.431 4.170 0.007 0.000 0.287 37 I C -0.182 175.907 176.117 -0.047 0.000 1.008 37 I CA -0.678 60.587 61.300 -0.059 0.000 1.104 37 I CB 1.936 39.903 38.000 -0.055 0.000 1.264 37 I HN 0.468 nan 8.210 nan 0.000 0.438 38 Q N 5.395 125.166 119.800 -0.049 0.000 2.248 38 Q HA 0.679 5.024 4.340 0.007 0.000 0.263 38 Q C -1.005 174.964 176.000 -0.051 0.000 1.007 38 Q CA -0.646 55.130 55.803 -0.046 0.000 0.877 38 Q CB 2.867 31.580 28.738 -0.042 0.000 1.315 38 Q HN 0.536 nan 8.270 nan 0.000 0.454 39 M N 2.566 122.136 119.600 -0.049 0.000 2.395 39 M HA 0.472 4.956 4.480 0.007 0.000 0.307 39 M C -1.477 174.809 176.300 -0.024 0.000 1.091 39 M CA -0.544 54.727 55.300 -0.048 0.000 0.919 39 M CB 1.552 34.110 32.600 -0.069 0.000 1.662 39 M HN 0.380 nan 8.290 nan 0.000 0.440 40 L N 2.472 123.684 121.223 -0.018 0.000 2.346 40 L HA 0.615 4.959 4.340 0.007 0.000 0.274 40 L C -0.424 176.452 176.870 0.010 0.000 1.007 40 L CA -0.845 53.984 54.840 -0.018 0.000 0.818 40 L CB 1.964 43.982 42.059 -0.068 0.000 1.284 40 L HN 0.622 nan 8.230 nan 0.000 0.424 41 K N 3.382 123.762 120.400 -0.033 0.000 2.307 41 K HA 0.257 4.581 4.320 0.007 0.000 0.263 41 K C -0.414 176.085 176.600 -0.169 0.000 0.973 41 K CA -0.549 55.613 56.287 -0.209 0.000 0.846 41 K CB 0.689 33.129 32.500 -0.099 0.000 1.100 41 K HN 0.671 nan 8.250 nan 0.000 0.438 42 N N 3.581 122.160 118.700 -0.202 0.000 2.691 42 N HA -0.235 4.509 4.740 0.007 0.000 0.277 42 N C 0.455 175.933 175.510 -0.054 0.000 1.029 42 N CA 1.197 54.192 53.050 -0.092 0.000 0.798 42 N CB -1.136 37.307 38.487 -0.073 0.000 0.922 42 N HN 1.104 nan 8.380 nan 0.000 0.562 43 G N -0.542 108.226 108.800 -0.054 0.000 2.212 43 G HA2 -0.379 3.585 3.960 0.007 0.000 0.267 43 G HA3 -0.379 3.585 3.960 0.007 0.000 0.267 43 G C 0.043 174.923 174.900 -0.034 0.000 1.002 43 G CA 1.185 46.261 45.100 -0.040 0.000 0.729 43 G HN 0.779 nan 8.290 nan 0.000 0.517 44 K N 0.280 120.658 120.400 -0.037 0.000 2.323 44 K HA 0.477 4.801 4.320 0.007 0.000 0.259 44 K C 0.637 177.224 176.600 -0.022 0.000 0.947 44 K CA -1.000 55.272 56.287 -0.025 0.000 0.819 44 K CB 0.778 33.267 32.500 -0.018 0.000 1.109 44 K HN 0.125 nan 8.250 nan 0.000 0.429 45 K N 5.010 125.398 120.400 -0.020 0.000 2.511 45 K HA -0.027 4.297 4.320 0.007 0.000 0.280 45 K C -0.632 175.964 176.600 -0.007 0.000 1.008 45 K CA 0.236 56.512 56.287 -0.018 0.000 1.050 45 K CB 0.288 32.777 32.500 -0.019 0.000 0.889 45 K HN 0.572 nan 8.250 nan 0.000 0.484 46 I N 8.157 128.725 120.570 -0.002 0.000 2.325 46 I HA 0.199 4.374 4.170 0.007 0.000 0.291 46 I C -1.660 174.452 176.117 -0.009 0.000 1.019 46 I CA -2.201 59.104 61.300 0.008 0.000 1.302 46 I CB 1.297 39.312 38.000 0.025 0.000 1.401 46 I HN 0.665 nan 8.210 nan 0.000 0.485 47 P HA 0.210 nan 4.420 nan 0.000 0.284 47 P C -1.296 175.989 177.300 -0.024 0.000 1.292 47 P CA -0.729 62.361 63.100 -0.016 0.000 0.800 47 P CB 0.390 32.084 31.700 -0.010 0.000 1.188 48 K N -2.056 118.325 120.400 -0.031 0.000 4.838 48 K HA -0.057 4.267 4.320 0.007 0.000 0.300 48 K C -0.905 175.650 176.600 -0.076 0.000 0.861 48 K CA 0.230 56.489 56.287 -0.047 0.000 0.929 48 K CB -2.639 29.840 32.500 -0.035 0.000 1.772 48 K HN 0.114 nan 8.250 nan 0.000 0.422 49 V N 1.641 121.500 119.914 -0.092 0.000 2.409 49 V HA 0.200 4.324 4.120 0.007 0.000 0.291 49 V C 0.254 176.246 176.094 -0.169 0.000 1.020 49 V CA -0.655 61.563 62.300 -0.137 0.000 0.848 49 V CB 1.622 33.388 31.823 -0.096 0.000 0.990 49 V HN 0.606 nan 8.190 nan 0.000 0.430 50 E N 4.983 124.993 120.200 -0.317 0.000 2.313 50 E HA 0.419 4.773 4.350 0.007 0.000 0.276 50 E C -0.692 175.816 176.600 -0.153 0.000 1.031 50 E CA -0.465 55.757 56.400 -0.298 0.000 0.857 50 E CB 0.768 30.132 29.700 -0.561 0.000 1.040 50 E HN 0.479 nan 8.360 nan 0.000 0.408 51 M N 2.685 122.269 119.600 -0.025 0.000 2.436 51 M HA 0.245 4.729 4.480 0.007 0.000 0.331 51 M C -0.004 176.358 176.300 0.104 0.000 1.135 51 M CA -0.777 54.555 55.300 0.055 0.000 0.987 51 M CB 1.405 34.030 32.600 0.042 0.000 1.687 51 M HN 0.613 nan 8.290 nan 0.000 0.445 52 S N 1.088 116.878 115.700 0.150 0.000 2.634 52 S HA 0.352 4.826 4.470 0.007 0.000 0.261 52 S C -0.208 174.461 174.600 0.115 0.000 1.271 52 S CA -0.757 57.529 58.200 0.142 0.000 0.985 52 S CB 0.815 64.115 63.200 0.167 0.000 0.968 52 S HN 0.611 nan 8.310 nan 0.000 0.568 53 D N 0.532 120.990 120.400 0.097 0.000 2.344 53 D HA 0.167 4.811 4.640 0.007 0.000 0.244 53 D C -0.087 176.266 176.300 0.088 0.000 1.134 53 D CA 0.004 54.051 54.000 0.077 0.000 0.930 53 D CB 0.569 41.404 40.800 0.058 0.000 1.175 53 D HN 0.571 nan 8.370 nan 0.000 0.437 54 M N 0.733 120.381 119.600 0.079 0.000 2.250 54 M HA 0.171 4.656 4.480 0.007 0.000 0.344 54 M C -0.535 175.781 176.300 0.027 0.000 1.150 54 M CA 0.291 55.644 55.300 0.088 0.000 1.147 54 M CB 0.668 33.340 32.600 0.120 0.000 1.498 54 M HN 0.174 nan 8.290 nan 0.000 0.461 55 S N 2.976 118.585 115.700 -0.153 0.000 2.599 55 S HA 0.780 5.254 4.470 0.007 0.000 0.287 55 S C -1.264 173.003 174.600 -0.555 0.000 1.105 55 S CA -0.705 57.245 58.200 -0.416 0.000 0.899 55 S CB 1.511 64.314 63.200 -0.663 0.000 1.100 55 S HN 0.601 nan 8.310 nan 0.000 0.482 56 F N -0.092 119.500 119.950 -0.596 0.000 2.579 56 F HA 0.898 5.430 4.527 0.009 0.000 0.324 56 F C 0.174 175.763 175.800 -0.353 0.000 1.058 56 F CA -0.958 56.617 58.000 -0.707 0.000 0.944 56 F CB 0.811 39.163 39.000 -1.080 0.000 1.245 56 F HN 0.564 nan 8.300 nan 0.000 0.477 57 S N 0.317 116.030 115.700 0.021 0.000 2.745 57 S HA 0.438 4.912 4.470 0.007 0.000 0.292 57 S C 0.449 175.023 174.600 -0.043 0.000 1.127 57 S CA -0.901 57.336 58.200 0.062 0.000 1.007 57 S CB 1.423 64.724 63.200 0.170 0.000 1.165 57 S HN 0.744 nan 8.310 nan 0.000 0.544 58 K N 0.669 120.997 120.400 -0.121 0.000 2.360 58 K HA -0.063 4.261 4.320 0.007 0.000 0.201 58 K C 0.618 176.991 176.600 -0.378 0.000 1.046 58 K CA 1.295 57.422 56.287 -0.266 0.000 0.945 58 K CB -0.350 32.027 32.500 -0.205 0.000 0.750 58 K HN 0.728 nan 8.250 nan 0.000 0.464 59 D N -1.349 118.929 120.400 -0.203 0.000 2.336 59 D HA -0.105 4.539 4.640 0.007 0.000 0.228 59 D C -0.223 176.059 176.300 -0.030 0.000 1.120 59 D CA -0.236 53.670 54.000 -0.156 0.000 0.839 59 D CB -0.468 40.319 40.800 -0.022 0.000 0.932 59 D HN 0.359 nan 8.370 nan 0.000 0.509 60 W N -0.171 121.120 121.300 -0.015 0.000 1.839 60 W HA -0.309 4.356 4.660 0.007 0.000 0.248 60 W C 0.660 176.998 176.519 -0.302 0.000 0.999 60 W CA 0.541 57.776 57.345 -0.183 0.000 0.444 60 W CB -2.232 27.089 29.460 -0.232 0.000 2.008 60 W HN 0.235 nan 8.180 nan 0.000 1.324 61 S N 0.789 116.510 115.700 0.035 0.000 2.592 61 S HA 0.628 5.103 4.470 0.007 0.000 0.271 61 S C -0.225 174.236 174.600 -0.231 0.000 1.326 61 S CA -0.591 57.613 58.200 0.007 0.000 1.024 61 S CB 0.851 64.103 63.200 0.087 0.000 0.921 61 S HN 0.070 nan 8.310 nan 0.000 0.527 62 F N 1.723 121.476 119.950 -0.328 0.000 2.399 62 F HA 0.594 5.124 4.527 0.005 0.000 0.328 62 F C 0.198 175.647 175.800 -0.586 0.000 1.084 62 F CA -0.668 56.982 58.000 -0.584 0.000 1.053 62 F CB 1.032 39.477 39.000 -0.926 0.000 1.209 62 F HN 0.756 nan 8.300 nan 0.000 0.502 63 Y N 0.386 120.657 120.300 -0.049 0.000 2.588 63 Y HA 0.858 5.411 4.550 0.006 0.000 0.343 63 Y C -1.485 174.568 175.900 0.256 0.000 1.065 63 Y CA -1.629 56.533 58.100 0.105 0.000 1.038 63 Y CB 1.841 40.341 38.460 0.067 0.000 1.297 63 Y HN 0.621 nan 8.280 nan 0.000 0.467 64 I N 2.379 123.283 120.570 0.556 0.000 2.842 64 I HA 0.462 4.636 4.170 0.007 0.000 0.297 64 I C -2.276 174.117 176.117 0.461 0.000 1.380 64 I CA -1.133 60.438 61.300 0.452 0.000 1.018 64 I CB 2.424 40.644 38.000 0.367 0.000 1.311 64 I HN 0.813 nan 8.210 nan 0.000 0.439 65 L N 6.866 128.323 121.223 0.390 0.000 2.319 65 L HA 0.867 5.212 4.340 0.007 0.000 0.281 65 L C -0.697 176.315 176.870 0.236 0.000 1.005 65 L CA 0.048 55.095 54.840 0.345 0.000 0.828 65 L CB 1.318 43.534 42.059 0.261 0.000 1.227 65 L HN 0.620 nan 8.230 nan 0.000 0.415 66 A N 3.812 126.736 122.820 0.172 0.000 2.312 66 A HA 0.818 5.142 4.320 0.007 0.000 0.328 66 A C -1.023 176.620 177.584 0.098 0.000 1.158 66 A CA -0.137 51.961 52.037 0.101 0.000 0.821 66 A CB 0.467 19.483 19.000 0.026 0.000 1.170 66 A HN 1.034 nan 8.150 nan 0.000 0.490 67 H N -1.610 117.420 119.070 -0.066 0.000 2.990 67 H HA 0.874 5.434 4.556 0.007 0.000 0.336 67 H C -0.796 174.473 175.328 -0.099 0.000 1.306 67 H CA -0.259 55.717 56.048 -0.120 0.000 1.118 67 H CB 1.648 31.340 29.762 -0.115 0.000 1.856 67 H HN 0.664 nan 8.280 nan 0.000 0.538 68 T N -0.069 114.405 114.554 -0.134 0.000 2.886 68 T HA 0.216 4.570 4.350 0.007 0.000 0.330 68 T C -1.509 173.178 174.700 -0.021 0.000 1.488 68 T CA -0.828 61.188 62.100 -0.139 0.000 1.054 68 T CB 1.604 70.393 68.868 -0.133 0.000 1.348 68 T HN 0.734 nan 8.240 nan 0.000 0.489 69 E N 1.945 122.153 120.200 0.013 0.000 2.316 69 E HA 0.528 4.883 4.350 0.007 0.000 0.275 69 E C -0.762 175.903 176.600 0.108 0.000 1.029 69 E CA -0.286 56.153 56.400 0.065 0.000 0.871 69 E CB 0.626 30.350 29.700 0.039 0.000 1.022 69 E HN 0.406 nan 8.360 nan 0.000 0.418 70 F N -0.654 119.181 119.950 -0.193 0.000 2.645 70 F HA 0.563 5.095 4.527 0.008 0.000 0.310 70 F C -1.164 174.521 175.800 -0.192 0.000 1.102 70 F CA -1.077 56.766 58.000 -0.262 0.000 0.952 70 F CB 1.568 40.186 39.000 -0.636 0.000 1.326 70 F HN 0.087 nan 8.300 nan 0.000 0.456 71 T N 3.850 118.117 114.554 -0.479 0.000 2.892 71 T HA 0.474 4.828 4.350 0.007 0.000 0.311 71 T C -2.839 171.621 174.700 -0.400 0.000 1.033 71 T CA -1.122 60.698 62.100 -0.466 0.000 0.991 71 T CB 1.349 70.120 68.868 -0.162 0.000 0.981 71 T HN 0.373 nan 8.240 nan 0.000 0.457 72 P HA 0.316 nan 4.420 nan 0.000 0.269 72 P C -0.048 177.301 177.300 0.083 0.000 1.215 72 P CA -0.121 62.921 63.100 -0.097 0.000 0.780 72 P CB 0.582 32.262 31.700 -0.033 0.000 0.898 73 T N -2.651 112.037 114.554 0.224 0.000 2.754 73 T HA 0.283 4.637 4.350 0.007 0.000 0.296 73 T C 0.873 175.673 174.700 0.167 0.000 1.205 73 T CA -0.694 61.498 62.100 0.153 0.000 1.009 73 T CB 1.085 70.033 68.868 0.133 0.000 1.368 73 T HN 0.163 nan 8.240 nan 0.000 0.509 74 E N 0.706 120.971 120.200 0.108 0.000 2.049 74 E HA -0.142 4.213 4.350 0.007 0.000 0.198 74 E C 2.146 178.805 176.600 0.099 0.000 1.007 74 E CA 2.496 58.948 56.400 0.087 0.000 0.809 74 E CB -0.562 29.172 29.700 0.056 0.000 0.749 74 E HN 0.907 nan 8.360 nan 0.000 0.450 75 T N -1.660 112.952 114.554 0.096 0.000 3.015 75 T HA 0.036 4.390 4.350 0.007 0.000 0.250 75 T C 0.654 175.403 174.700 0.082 0.000 1.057 75 T CA -0.288 61.857 62.100 0.074 0.000 1.066 75 T CB 0.215 69.113 68.868 0.050 0.000 0.959 75 T HN -0.177 nan 8.240 nan 0.000 0.488 76 D N 3.296 123.764 120.400 0.114 0.000 2.362 76 D HA 0.315 4.959 4.640 0.007 0.000 0.242 76 D C 0.233 176.578 176.300 0.075 0.000 1.132 76 D CA 0.475 54.502 54.000 0.044 0.000 0.907 76 D CB 1.478 42.293 40.800 0.026 0.000 1.195 76 D HN 0.531 nan 8.370 nan 0.000 0.429 77 T N -1.071 113.435 114.554 -0.080 0.000 2.863 77 T HA 0.617 4.971 4.350 0.007 0.000 0.285 77 T C -0.799 173.784 174.700 -0.195 0.000 1.009 77 T CA -0.782 61.351 62.100 0.056 0.000 0.989 77 T CB 0.920 69.879 68.868 0.151 0.000 1.004 77 T HN 0.221 nan 8.240 nan 0.000 0.455 78 Y N 0.258 120.737 120.300 0.298 0.000 2.499 78 Y HA 0.773 5.327 4.550 0.006 0.000 0.347 78 Y C 0.239 176.193 175.900 0.091 0.000 0.987 78 Y CA -0.883 57.301 58.100 0.140 0.000 1.044 78 Y CB 2.492 40.964 38.460 0.021 0.000 1.245 78 Y HN 1.208 nan 8.280 nan 0.000 0.461 79 A N 0.601 123.473 122.820 0.087 0.000 2.609 79 A HA 0.682 5.006 4.320 0.007 0.000 0.291 79 A C -1.917 175.631 177.584 -0.060 0.000 1.096 79 A CA -0.748 51.251 52.037 -0.064 0.000 0.684 79 A CB 1.179 19.950 19.000 -0.383 0.000 1.282 79 A HN 0.841 nan 8.150 nan 0.000 0.412 80 c N 0.736 119.295 118.600 -0.068 0.000 2.369 80 c HA 0.858 5.432 4.570 0.007 0.000 0.322 80 c C -0.049 173.999 174.090 -0.070 0.000 1.258 80 c CA -0.449 55.845 56.329 -0.059 0.000 1.487 80 c CB 0.418 42.907 42.510 -0.035 0.000 2.165 80 c HN 0.937 nan 8.230 nan 0.000 0.483 81 R N 4.683 125.142 120.500 -0.068 0.000 2.393 81 R HA 0.761 5.105 4.340 0.007 0.000 0.315 81 R C -1.682 174.585 176.300 -0.055 0.000 0.952 81 R CA -0.335 55.727 56.100 -0.063 0.000 0.842 81 R CB 1.345 31.607 30.300 -0.064 0.000 1.163 81 R HN 0.642 nan 8.270 nan 0.000 0.450 82 V N 4.403 124.285 119.914 -0.053 0.000 2.417 82 V HA 0.371 4.495 4.120 0.007 0.000 0.291 82 V C -0.538 175.532 176.094 -0.042 0.000 1.024 82 V CA -0.792 61.467 62.300 -0.068 0.000 0.861 82 V CB 1.578 33.341 31.823 -0.099 0.000 0.985 82 V HN 0.635 nan 8.190 nan 0.000 0.436 83 K N 3.915 124.295 120.400 -0.034 0.000 2.235 83 K HA 0.529 4.853 4.320 0.007 0.000 0.266 83 K C -0.915 175.709 176.600 0.040 0.000 0.980 83 K CA -0.287 55.996 56.287 -0.006 0.000 0.849 83 K CB 0.577 33.066 32.500 -0.019 0.000 1.098 83 K HN 0.850 nan 8.250 nan 0.000 0.445 84 H N 3.220 122.248 119.070 -0.070 0.000 2.947 84 H HA 0.128 4.688 4.556 0.006 0.000 0.354 84 H C -0.399 174.917 175.328 -0.020 0.000 1.085 84 H CA -0.486 55.524 56.048 -0.064 0.000 1.253 84 H CB 1.599 31.299 29.762 -0.102 0.000 1.757 84 H HN 0.761 nan 8.280 nan 0.000 0.523 85 D N 2.116 122.250 120.400 -0.444 0.000 2.286 85 D HA -0.259 4.385 4.640 0.007 0.000 0.195 85 D C 1.681 177.899 176.300 -0.136 0.000 1.012 85 D CA 1.965 55.783 54.000 -0.303 0.000 0.901 85 D CB -0.244 40.340 40.800 -0.360 0.000 0.903 85 D HN 0.448 nan 8.370 nan 0.000 0.451 86 S N -1.537 114.152 115.700 -0.017 0.000 2.671 86 S HA 0.168 4.642 4.470 0.007 0.000 0.220 86 S C 0.520 175.209 174.600 0.147 0.000 0.951 86 S CA -0.454 57.849 58.200 0.171 0.000 0.932 86 S CB -0.300 63.125 63.200 0.375 0.000 0.777 86 S HN 0.127 nan 8.310 nan 0.000 0.508 87 M N 0.537 120.199 119.600 0.105 0.000 2.271 87 M HA 0.510 4.994 4.480 0.007 0.000 0.285 87 M C 0.736 177.059 176.300 0.037 0.000 1.059 87 M CA -0.456 54.889 55.300 0.076 0.000 0.940 87 M CB 2.184 34.836 32.600 0.087 0.000 1.636 87 M HN 0.103 nan 8.290 nan 0.000 0.460 88 A N 2.008 124.844 122.820 0.027 0.000 1.933 88 A HA -0.031 4.293 4.320 0.007 0.000 0.218 88 A C 0.246 177.836 177.584 0.010 0.000 1.175 88 A CA 1.532 53.577 52.037 0.014 0.000 0.628 88 A CB -0.214 18.794 19.000 0.013 0.000 0.814 88 A HN 0.768 nan 8.150 nan 0.000 0.444 89 E N -1.107 119.102 120.200 0.015 0.000 2.277 89 E HA 0.577 4.931 4.350 0.007 0.000 0.266 89 E C -2.992 173.615 176.600 0.012 0.000 0.901 89 E CA -2.906 53.501 56.400 0.010 0.000 0.782 89 E CB 0.079 29.786 29.700 0.012 0.000 1.228 89 E HN -0.046 nan 8.360 nan 0.000 0.424 90 P HA 0.109 nan 4.420 nan 0.000 0.268 90 P C -0.881 176.418 177.300 -0.001 0.000 1.205 90 P CA -0.376 62.723 63.100 -0.002 0.000 0.771 90 P CB 0.456 32.148 31.700 -0.013 0.000 0.858 91 K N 1.794 122.192 120.400 -0.004 0.000 2.183 91 K HA 0.448 4.772 4.320 0.007 0.000 0.274 91 K C -0.819 175.773 176.600 -0.013 0.000 1.009 91 K CA -0.152 56.136 56.287 0.001 0.000 0.888 91 K CB 0.442 32.946 32.500 0.005 0.000 1.078 91 K HN 0.306 nan 8.250 nan 0.000 0.459 92 T N 3.342 117.891 114.554 -0.009 0.000 2.779 92 T HA 0.431 4.785 4.350 0.007 0.000 0.280 92 T C -1.099 173.592 174.700 -0.014 0.000 0.987 92 T CA -0.705 61.367 62.100 -0.048 0.000 0.966 92 T CB 1.264 70.071 68.868 -0.102 0.000 0.933 92 T HN 0.294 nan 8.240 nan 0.000 0.442 93 V N 3.950 123.851 119.914 -0.021 0.000 2.448 93 V HA 0.403 4.527 4.120 0.007 0.000 0.295 93 V C -0.880 175.252 176.094 0.063 0.000 1.025 93 V CA -1.022 61.320 62.300 0.070 0.000 0.859 93 V CB 1.064 32.943 31.823 0.094 0.000 0.988 93 V HN 0.794 nan 8.190 nan 0.000 0.431 94 Y N 2.378 122.735 120.300 0.095 0.000 2.301 94 Y HA 0.283 4.837 4.550 0.006 0.000 0.328 94 Y C 0.087 176.106 175.900 0.198 0.000 1.242 94 Y CA 0.156 58.332 58.100 0.128 0.000 1.323 94 Y CB 0.800 39.309 38.460 0.081 0.000 1.266 94 Y HN 0.758 nan 8.280 nan 0.000 0.527 95 W N 4.137 125.566 121.300 0.215 0.000 2.315 95 W HA 0.313 4.976 4.660 0.006 0.000 0.316 95 W C -1.116 175.514 176.519 0.184 0.000 1.211 95 W CA -1.010 56.428 57.345 0.154 0.000 1.201 95 W CB 0.727 30.242 29.460 0.092 0.000 1.184 95 W HN 0.397 nan 8.180 nan 0.000 0.544 96 D N 5.228 125.378 120.400 -0.417 0.000 2.505 96 D HA 0.171 4.815 4.640 0.007 0.000 0.250 96 D C 1.224 177.046 176.300 -0.797 0.000 1.164 96 D CA -0.593 53.072 54.000 -0.559 0.000 0.870 96 D CB 1.254 41.935 40.800 -0.197 0.000 1.160 96 D HN 0.647 nan 8.370 nan 0.000 0.549 97 R N 2.225 122.071 120.500 -1.089 0.000 2.249 97 R HA -0.071 4.274 4.340 0.007 0.000 0.230 97 R C 0.208 176.417 176.300 -0.152 0.000 1.121 97 R CA 0.945 56.657 56.100 -0.647 0.000 0.997 97 R CB -0.000 30.001 30.300 -0.497 0.000 0.867 97 R HN 0.181 nan 8.270 nan 0.000 0.465 98 D N 0.019 120.319 120.400 -0.166 0.000 2.347 98 D HA 0.081 4.725 4.640 0.007 0.000 0.215 98 D C 0.486 176.780 176.300 -0.009 0.000 0.976 98 D CA 0.897 54.863 54.000 -0.056 0.000 0.884 98 D CB 0.193 40.955 40.800 -0.063 0.000 0.915 98 D HN 0.252 nan 8.370 nan 0.000 0.526 99 M N 0.000 119.599 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.484 4.480 0.007 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411