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 3cch_1_K 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 0.000 176.172 176.117 0.091 0.000 1.063 1 I CA 0.000 61.332 61.300 0.053 0.000 1.566 1 I CB 0.000 38.022 38.000 0.036 0.000 1.214 2 Q N 5.442 125.322 119.800 0.135 0.000 2.416 2 Q HA 0.715 5.055 4.340 -0.000 0.000 0.279 2 Q C -1.396 174.738 176.000 0.224 0.000 1.101 2 Q CA -1.256 54.687 55.803 0.232 0.000 0.830 2 Q CB 2.605 31.479 28.738 0.227 0.000 1.402 2 Q HN 0.411 nan 8.270 nan 0.000 0.445 3 K N 1.026 121.605 120.400 0.298 0.000 2.274 3 K HA 0.368 4.687 4.320 -0.000 0.000 0.262 3 K C -0.889 175.832 176.600 0.201 0.000 0.961 3 K CA -0.575 55.840 56.287 0.214 0.000 0.833 3 K CB 1.823 34.435 32.500 0.187 0.000 1.102 3 K HN 0.477 nan 8.250 nan 0.000 0.436 4 T N 5.635 120.270 114.554 0.135 0.000 2.752 4 T HA 0.119 4.469 4.350 -0.000 0.000 0.295 4 T C -2.127 172.609 174.700 0.060 0.000 0.923 4 T CA -1.196 60.957 62.100 0.089 0.000 1.112 4 T CB 0.133 69.049 68.868 0.080 0.000 0.884 4 T HN 0.356 nan 8.240 nan 0.000 0.525 5 P HA 0.077 nan 4.420 nan 0.000 0.268 5 P C -0.510 176.818 177.300 0.046 0.000 1.205 5 P CA -0.389 62.749 63.100 0.063 0.000 0.771 5 P CB 0.621 32.243 31.700 -0.129 0.000 0.858 6 Q N 2.180 122.018 119.800 0.063 0.000 2.241 6 Q HA 0.528 4.868 4.340 -0.000 0.000 0.254 6 Q C 0.010 176.027 176.000 0.028 0.000 0.917 6 Q CA -0.429 55.395 55.803 0.036 0.000 0.919 6 Q CB 1.440 30.191 28.738 0.023 0.000 1.237 6 Q HN 0.458 nan 8.270 nan 0.000 0.434 7 I N 1.515 122.111 120.570 0.044 0.000 2.545 7 I HA 0.314 4.483 4.170 -0.000 0.000 0.292 7 I C -0.214 175.976 176.117 0.123 0.000 1.040 7 I CA -0.509 60.829 61.300 0.063 0.000 1.068 7 I CB 1.959 39.981 38.000 0.037 0.000 1.251 7 I HN 0.278 nan 8.210 nan 0.000 0.424 8 Q N 4.507 124.431 119.800 0.206 0.000 2.372 8 Q HA 0.695 5.035 4.340 -0.000 0.000 0.273 8 Q C -1.571 174.619 176.000 0.316 0.000 1.078 8 Q CA -0.856 55.128 55.803 0.302 0.000 0.806 8 Q CB 3.624 32.609 28.738 0.413 0.000 1.332 8 Q HN 0.377 nan 8.270 nan 0.000 0.435 9 V N 3.447 123.545 119.914 0.307 0.000 2.531 9 V HA 0.626 4.746 4.120 -0.000 0.000 0.301 9 V C -1.294 175.000 176.094 0.334 0.000 1.034 9 V CA -0.641 61.757 62.300 0.164 0.000 0.865 9 V CB 0.876 32.785 31.823 0.143 0.000 0.995 9 V HN 0.767 nan 8.190 nan 0.000 0.424 10 Y N 1.713 122.077 120.300 0.107 0.000 2.677 10 Y HA 0.754 5.304 4.550 -0.000 0.000 0.334 10 Y C -0.314 175.540 175.900 -0.076 0.000 1.196 10 Y CA -1.144 57.060 58.100 0.174 0.000 1.059 10 Y CB 0.983 39.536 38.460 0.154 0.000 1.315 10 Y HN 0.547 nan 8.280 nan 0.000 0.455 11 S N 0.982 116.762 115.700 0.133 0.000 2.654 11 S HA 0.430 4.900 4.470 -0.000 0.000 0.283 11 S C 0.824 175.500 174.600 0.128 0.000 1.180 11 S CA -0.406 57.786 58.200 -0.014 0.000 1.021 11 S CB 2.127 65.414 63.200 0.145 0.000 1.018 11 S HN 1.045 nan 8.310 nan 0.000 0.532 12 R N 0.739 121.231 120.500 -0.014 0.000 2.070 12 R HA -0.061 4.278 4.340 -0.000 0.000 0.233 12 R C -0.049 176.098 176.300 -0.255 0.000 1.137 12 R CA 1.347 57.351 56.100 -0.159 0.000 0.945 12 R CB -0.388 29.712 30.300 -0.333 0.000 0.845 12 R HN 0.853 nan 8.270 nan 0.000 0.430 13 H N -0.439 118.691 119.070 0.100 0.000 2.567 13 H HA 0.350 4.906 4.556 -0.001 0.000 0.345 13 H C -2.331 173.069 175.328 0.120 0.000 1.169 13 H CA -2.453 53.646 56.048 0.085 0.000 1.227 13 H CB 1.231 31.026 29.762 0.054 0.000 1.607 13 H HN 0.091 nan 8.280 nan 0.000 0.534 14 P HA -0.036 nan 4.420 nan 0.000 0.262 14 P C -2.404 175.016 177.300 0.201 0.000 1.182 14 P CA -0.689 62.525 63.100 0.190 0.000 0.761 14 P CB -0.118 31.662 31.700 0.134 0.000 0.795 15 P HA 0.155 nan 4.420 nan 0.000 0.275 15 P C -0.620 176.781 177.300 0.169 0.000 1.227 15 P CA 0.278 63.546 63.100 0.281 0.000 0.781 15 P CB 1.097 33.117 31.700 0.533 0.000 0.906 16 E N 1.983 122.246 120.200 0.104 0.000 2.317 16 E HA 0.164 4.514 4.350 -0.000 0.000 0.270 16 E C -0.681 175.938 176.600 0.031 0.000 0.899 16 E CA -0.808 55.629 56.400 0.060 0.000 0.814 16 E CB 1.075 30.793 29.700 0.030 0.000 1.296 16 E HN 0.365 nan 8.360 nan 0.000 0.404 17 N N 0.917 119.650 118.700 0.055 0.000 2.217 17 N HA -0.065 4.675 4.740 -0.000 0.000 0.268 17 N C 1.185 176.698 175.510 0.005 0.000 1.290 17 N CA 1.847 54.923 53.050 0.043 0.000 0.831 17 N CB 0.568 39.089 38.487 0.058 0.000 1.057 17 N HN 0.949 nan 8.380 nan 0.000 0.481 18 G N 0.893 109.682 108.800 -0.020 0.000 2.217 18 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 18 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 18 G C -0.210 174.652 174.900 -0.063 0.000 0.990 18 G CA 0.068 45.148 45.100 -0.033 0.000 0.627 18 G HN 0.473 nan 8.290 nan 0.000 0.522 19 K N 1.583 121.930 120.400 -0.088 0.000 2.240 19 K HA 0.564 4.884 4.320 -0.000 0.000 0.271 19 K C -2.486 174.010 176.600 -0.174 0.000 1.018 19 K CA -2.705 53.521 56.287 -0.101 0.000 0.874 19 K CB 1.362 33.820 32.500 -0.070 0.000 1.098 19 K HN 0.106 nan 8.250 nan 0.000 0.458 20 P HA 0.097 nan 4.420 nan 0.000 0.266 20 P C -0.174 177.048 177.300 -0.131 0.000 1.195 20 P CA 0.085 63.087 63.100 -0.163 0.000 0.768 20 P CB 0.598 32.249 31.700 -0.082 0.000 0.838 21 N N 1.572 120.200 118.700 -0.121 0.000 3.344 21 N HA 0.416 5.156 4.740 -0.000 0.000 0.296 21 N C -1.802 173.857 175.510 0.250 0.000 1.571 21 N CA -0.421 52.672 53.050 0.072 0.000 0.844 21 N CB 1.190 39.674 38.487 -0.004 0.000 1.718 21 N HN 0.004 nan 8.380 nan 0.000 0.589 22 I N 1.826 122.570 120.570 0.289 0.000 2.474 22 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 22 I C -0.489 175.567 176.117 -0.102 0.000 1.005 22 I CA -0.699 60.690 61.300 0.149 0.000 1.113 22 I CB 1.276 39.315 38.000 0.065 0.000 1.289 22 I HN 0.436 nan 8.210 nan 0.000 0.436 23 L N 6.881 127.804 121.223 -0.499 0.000 2.296 23 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 23 L C -0.486 176.051 176.870 -0.554 0.000 1.023 23 L CA -0.020 54.262 54.840 -0.930 0.000 0.812 23 L CB 0.873 41.945 42.059 -1.646 0.000 1.223 23 L HN 0.445 nan 8.230 nan 0.000 0.421 24 N N 3.246 121.563 118.700 -0.638 0.000 2.417 24 N HA 0.419 5.159 4.740 -0.000 0.000 0.300 24 N C -1.348 173.845 175.510 -0.529 0.000 1.102 24 N CA -0.339 52.366 53.050 -0.574 0.000 0.886 24 N CB 1.936 39.884 38.487 -0.899 0.000 1.203 24 N HN 0.639 nan 8.380 nan 0.000 0.496 25 c N 3.392 121.845 118.600 -0.245 0.000 2.316 25 c HA 0.449 5.019 4.570 -0.000 0.000 0.324 25 c C -1.110 173.043 174.090 0.105 0.000 1.226 25 c CA -0.706 55.570 56.329 -0.089 0.000 1.450 25 c CB -1.274 41.197 42.510 -0.065 0.000 2.123 25 c HN 0.638 nan 8.230 nan 0.000 0.454 26 Y N 5.801 126.127 120.300 0.044 0.000 2.331 26 Y HA 0.692 5.242 4.550 -0.000 0.000 0.338 26 Y C -0.635 175.364 175.900 0.165 0.000 0.976 26 Y CA -0.743 57.448 58.100 0.152 0.000 1.137 26 Y CB 1.388 40.009 38.460 0.268 0.000 1.172 26 Y HN 0.555 nan 8.280 nan 0.000 0.478 27 V N 6.053 125.981 119.914 0.023 0.000 2.487 27 V HA 0.689 4.809 4.120 -0.000 0.000 0.298 27 V C -0.241 175.903 176.094 0.083 0.000 1.028 27 V CA -0.467 61.848 62.300 0.025 0.000 0.860 27 V CB 1.578 33.443 31.823 0.071 0.000 0.991 27 V HN 0.873 nan 8.190 nan 0.000 0.427 28 T N 0.502 115.090 114.554 0.058 0.000 2.841 28 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 28 T C -0.474 174.272 174.700 0.078 0.000 1.166 28 T CA -0.630 61.460 62.100 -0.016 0.000 1.007 28 T CB 2.013 70.707 68.868 -0.290 0.000 1.253 28 T HN 0.577 nan 8.240 nan 0.000 0.511 29 Q N -0.061 119.697 119.800 -0.070 0.000 2.487 29 Q HA -0.145 4.195 4.340 -0.000 0.000 0.279 29 Q C -0.776 175.257 176.000 0.054 0.000 1.228 29 Q CA 0.746 56.534 55.803 -0.025 0.000 0.873 29 Q CB -2.460 26.287 28.738 0.014 0.000 1.260 29 Q HN 0.778 nan 8.270 nan 0.000 0.471 30 F N -2.067 117.938 119.950 0.091 0.000 2.575 30 F HA 0.892 5.419 4.527 -0.000 0.000 0.330 30 F C -0.006 175.975 175.800 0.302 0.000 1.056 30 F CA -1.210 56.812 58.000 0.036 0.000 0.964 30 F CB 1.643 40.454 39.000 -0.315 0.000 1.258 30 F HN 0.063 nan 8.300 nan 0.000 0.484 31 H N 0.774 120.117 119.070 0.455 0.000 3.123 31 H HA 0.345 4.901 4.556 -0.000 0.000 0.346 31 H C -3.319 172.303 175.328 0.491 0.000 1.138 31 H CA -1.547 54.782 56.048 0.468 0.000 1.273 31 H CB 3.091 33.033 29.762 0.299 0.000 1.926 31 H HN 0.495 nan 8.280 nan 0.000 0.524 32 P HA 0.257 nan 4.420 nan 0.000 0.279 32 P C -2.372 174.899 177.300 -0.048 0.000 1.276 32 P CA -1.620 61.203 63.100 -0.462 0.000 0.801 32 P CB 0.758 32.251 31.700 -0.346 0.000 1.127 33 P HA -0.044 nan 4.420 nan 0.000 0.234 33 P C 0.266 177.530 177.300 -0.061 0.000 1.167 33 P CA 1.058 63.865 63.100 -0.488 0.000 0.763 33 P CB -0.425 30.353 31.700 -1.535 0.000 0.835 34 H N 0.316 119.315 119.070 -0.119 0.000 2.722 34 H HA 0.515 5.071 4.556 -0.000 0.000 0.328 34 H C -0.287 175.021 175.328 -0.033 0.000 1.067 34 H CA 0.142 56.137 56.048 -0.088 0.000 1.447 34 H CB -0.037 29.653 29.762 -0.120 0.000 1.469 34 H HN -0.079 nan 8.280 nan 0.000 0.544 35 I N 3.286 123.542 120.570 -0.523 0.000 2.908 35 I HA 0.261 4.430 4.170 -0.000 0.000 0.300 35 I C -1.501 174.366 176.117 -0.417 0.000 1.385 35 I CA -0.635 60.451 61.300 -0.356 0.000 1.004 35 I CB 2.021 39.753 38.000 -0.447 0.000 1.309 35 I HN 0.670 nan 8.210 nan 0.000 0.449 36 E N 5.950 125.993 120.200 -0.262 0.000 2.199 36 E HA 0.638 4.987 4.350 -0.000 0.000 0.265 36 E C -1.642 174.869 176.600 -0.148 0.000 0.882 36 E CA -0.562 55.722 56.400 -0.194 0.000 0.759 36 E CB 1.846 31.469 29.700 -0.128 0.000 1.148 36 E HN 0.427 nan 8.360 nan 0.000 0.412 37 I N 3.172 123.666 120.570 -0.126 0.000 2.509 37 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 37 I C -0.517 175.554 176.117 -0.077 0.000 1.020 37 I CA -0.633 60.606 61.300 -0.101 0.000 1.088 37 I CB 1.969 39.913 38.000 -0.093 0.000 1.267 37 I HN 0.389 nan 8.210 nan 0.000 0.430 38 Q N 6.145 125.903 119.800 -0.070 0.000 2.347 38 Q HA 0.634 4.973 4.340 -0.000 0.000 0.271 38 Q C -1.302 174.660 176.000 -0.063 0.000 1.064 38 Q CA -0.835 54.932 55.803 -0.060 0.000 0.800 38 Q CB 3.293 32.000 28.738 -0.052 0.000 1.304 38 Q HN 0.536 nan 8.270 nan 0.000 0.438 39 M N 2.796 122.361 119.600 -0.058 0.000 2.318 39 M HA 0.515 4.995 4.480 -0.000 0.000 0.347 39 M C -0.806 175.480 176.300 -0.023 0.000 1.175 39 M CA -0.500 54.767 55.300 -0.054 0.000 1.075 39 M CB 1.060 33.615 32.600 -0.077 0.000 1.614 39 M HN 0.336 nan 8.290 nan 0.000 0.456 40 L N 2.339 123.558 121.223 -0.006 0.000 2.346 40 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 40 L C -0.415 176.478 176.870 0.039 0.000 1.007 40 L CA -0.776 54.065 54.840 0.002 0.000 0.818 40 L CB 2.091 44.130 42.059 -0.032 0.000 1.284 40 L HN 0.669 nan 8.230 nan 0.000 0.424 41 K N 3.199 123.593 120.400 -0.009 0.000 2.358 41 K HA 0.267 4.587 4.320 -0.000 0.000 0.260 41 K C -0.240 176.273 176.600 -0.144 0.000 0.956 41 K CA -0.505 55.681 56.287 -0.168 0.000 0.834 41 K CB 0.794 33.247 32.500 -0.079 0.000 1.102 41 K HN 0.591 nan 8.250 nan 0.000 0.431 42 N N 3.156 121.745 118.700 -0.186 0.000 2.716 42 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 42 N C 0.559 176.061 175.510 -0.013 0.000 1.033 42 N CA 1.555 54.559 53.050 -0.076 0.000 0.727 42 N CB -1.124 37.314 38.487 -0.082 0.000 0.950 42 N HN 1.109 nan 8.380 nan 0.000 0.541 43 G N -1.605 107.204 108.800 0.014 0.000 2.225 43 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 43 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 43 G C 0.119 175.021 174.900 0.003 0.000 0.988 43 G CA 0.869 45.983 45.100 0.024 0.000 0.625 43 G HN 0.512 nan 8.290 nan 0.000 0.527 44 K N 0.782 121.177 120.400 -0.009 0.000 2.182 44 K HA 0.461 4.780 4.320 -0.000 0.000 0.262 44 K C 0.434 177.030 176.600 -0.006 0.000 0.957 44 K CA -0.760 55.523 56.287 -0.007 0.000 0.842 44 K CB 1.178 33.674 32.500 -0.006 0.000 1.099 44 K HN 0.080 nan 8.250 nan 0.000 0.438 45 K N 3.323 123.719 120.400 -0.008 0.000 2.504 45 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 45 K C -0.265 176.334 176.600 -0.002 0.000 1.025 45 K CA 0.381 56.663 56.287 -0.010 0.000 1.093 45 K CB 0.170 32.662 32.500 -0.013 0.000 0.873 45 K HN 0.501 nan 8.250 nan 0.000 0.483 46 I N 7.904 128.475 120.570 0.001 0.000 2.471 46 I HA 0.093 4.263 4.170 -0.000 0.000 0.286 46 I C -1.622 174.490 176.117 -0.010 0.000 1.079 46 I CA -1.842 59.463 61.300 0.009 0.000 1.398 46 I CB 0.752 38.766 38.000 0.022 0.000 1.403 46 I HN 0.491 nan 8.210 nan 0.000 0.530 47 P HA 0.181 nan 4.420 nan 0.000 0.281 47 P C -1.149 176.135 177.300 -0.026 0.000 1.264 47 P CA -0.532 62.558 63.100 -0.016 0.000 0.824 47 P CB 0.719 32.414 31.700 -0.008 0.000 1.092 48 K N -1.020 119.360 120.400 -0.035 0.000 4.868 48 K HA -0.056 4.263 4.320 -0.000 0.000 0.324 48 K C -1.059 175.493 176.600 -0.081 0.000 0.971 48 K CA 0.384 56.642 56.287 -0.049 0.000 1.034 48 K CB -2.422 30.055 32.500 -0.037 0.000 1.672 48 K HN 0.306 nan 8.250 nan 0.000 0.426 49 V N 3.023 122.878 119.914 -0.098 0.000 2.443 49 V HA 0.145 4.264 4.120 -0.000 0.000 0.293 49 V C 0.547 176.536 176.094 -0.174 0.000 1.021 49 V CA -0.843 61.370 62.300 -0.146 0.000 0.848 49 V CB 1.862 33.621 31.823 -0.107 0.000 0.998 49 V HN 0.292 nan 8.190 nan 0.000 0.424 50 E N 3.868 123.877 120.200 -0.320 0.000 2.392 50 E HA 0.279 4.629 4.350 -0.000 0.000 0.264 50 E C -0.501 176.018 176.600 -0.136 0.000 1.024 50 E CA -0.069 56.150 56.400 -0.302 0.000 0.903 50 E CB 1.320 30.610 29.700 -0.682 0.000 0.963 50 E HN 0.522 nan 8.360 nan 0.000 0.432 51 M N 1.972 121.570 119.600 -0.004 0.000 2.183 51 M HA 0.121 4.600 4.480 -0.000 0.000 0.277 51 M C -0.498 175.853 176.300 0.085 0.000 0.995 51 M CA -0.302 55.027 55.300 0.047 0.000 0.969 51 M CB 1.532 34.136 32.600 0.008 0.000 1.659 51 M HN 0.437 nan 8.290 nan 0.000 0.462 52 S N 2.316 118.091 115.700 0.124 0.000 2.617 52 S HA 0.441 4.911 4.470 -0.000 0.000 0.259 52 S C -0.177 174.466 174.600 0.073 0.000 1.301 52 S CA -0.604 57.661 58.200 0.107 0.000 0.984 52 S CB 0.421 63.698 63.200 0.130 0.000 0.954 52 S HN 0.692 nan 8.310 nan 0.000 0.572 53 D N 0.497 120.930 120.400 0.054 0.000 2.354 53 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 53 D C 0.273 176.584 176.300 0.018 0.000 1.138 53 D CA -0.291 53.730 54.000 0.035 0.000 0.958 53 D CB 0.427 41.244 40.800 0.029 0.000 1.144 53 D HN 0.692 nan 8.370 nan 0.000 0.458 54 M N 1.113 120.731 119.600 0.031 0.000 2.338 54 M HA -0.050 4.430 4.480 -0.000 0.000 0.360 54 M C -0.675 175.634 176.300 0.015 0.000 1.547 54 M CA 1.041 56.373 55.300 0.052 0.000 1.001 54 M CB -0.010 32.639 32.600 0.082 0.000 2.008 54 M HN 0.091 nan 8.290 nan 0.000 0.464 55 S N 4.755 120.386 115.700 -0.114 0.000 2.569 55 S HA 0.825 5.294 4.470 -0.000 0.000 0.280 55 S C -1.225 173.202 174.600 -0.289 0.000 1.111 55 S CA -0.707 57.286 58.200 -0.345 0.000 0.887 55 S CB 1.541 64.254 63.200 -0.812 0.000 1.095 55 S HN 0.650 nan 8.310 nan 0.000 0.476 56 F N -0.358 119.441 119.950 -0.251 0.000 2.620 56 F HA 0.891 5.418 4.527 -0.000 0.000 0.320 56 F C -0.182 175.597 175.800 -0.035 0.000 1.069 56 F CA -0.837 56.961 58.000 -0.336 0.000 0.953 56 F CB 0.773 39.260 39.000 -0.855 0.000 1.322 56 F HN 0.388 nan 8.300 nan 0.000 0.479 57 S N 0.649 116.512 115.700 0.272 0.000 2.722 57 S HA 0.309 4.779 4.470 -0.000 0.000 0.292 57 S C 0.819 175.411 174.600 -0.014 0.000 1.135 57 S CA -0.756 57.508 58.200 0.106 0.000 1.003 57 S CB 1.689 64.914 63.200 0.043 0.000 1.067 57 S HN 0.746 nan 8.310 nan 0.000 0.546 58 K N 0.953 121.268 120.400 -0.141 0.000 2.218 58 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 58 K C 0.749 177.085 176.600 -0.440 0.000 1.046 58 K CA 1.652 57.772 56.287 -0.279 0.000 0.933 58 K CB -0.089 32.289 32.500 -0.203 0.000 0.728 58 K HN 0.595 nan 8.250 nan 0.000 0.454 59 D N -2.354 117.872 120.400 -0.289 0.000 2.336 59 D HA -0.061 4.579 4.640 -0.000 0.000 0.228 59 D C -0.302 175.902 176.300 -0.159 0.000 1.120 59 D CA -0.236 53.597 54.000 -0.279 0.000 0.839 59 D CB -0.482 40.258 40.800 -0.100 0.000 0.932 59 D HN 0.392 nan 8.370 nan 0.000 0.509 60 W N -1.252 120.019 121.300 -0.048 0.000 1.440 60 W HA -0.273 4.386 4.660 -0.000 0.000 0.242 60 W C 0.552 176.815 176.519 -0.428 0.000 0.991 60 W CA 0.198 57.371 57.345 -0.288 0.000 0.407 60 W CB -1.916 27.370 29.460 -0.289 0.000 1.999 60 W HN 0.033 nan 8.180 nan 0.000 1.219 61 S N 0.410 116.079 115.700 -0.052 0.000 2.580 61 S HA 0.521 4.991 4.470 -0.000 0.000 0.274 61 S C -0.168 174.252 174.600 -0.299 0.000 1.329 61 S CA -0.410 57.718 58.200 -0.120 0.000 1.036 61 S CB 0.302 63.476 63.200 -0.044 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 3.293 123.060 119.950 -0.304 0.000 2.399 62 F HA 0.558 5.085 4.527 -0.000 0.000 0.328 62 F C 0.077 175.395 175.800 -0.803 0.000 1.084 62 F CA -0.493 57.189 58.000 -0.531 0.000 1.053 62 F CB 1.082 39.724 39.000 -0.597 0.000 1.209 62 F HN 0.606 nan 8.300 nan 0.000 0.502 63 Y N 0.408 120.596 120.300 -0.187 0.000 2.597 63 Y HA 0.837 5.387 4.550 -0.000 0.000 0.340 63 Y C -1.870 174.173 175.900 0.238 0.000 1.097 63 Y CA -1.696 56.397 58.100 -0.011 0.000 1.037 63 Y CB 1.340 39.755 38.460 -0.074 0.000 1.305 63 Y HN 0.355 nan 8.280 nan 0.000 0.463 64 I N 3.118 123.952 120.570 0.440 0.000 2.752 64 I HA 0.314 4.483 4.170 -0.000 0.000 0.295 64 I C -1.693 174.675 176.117 0.417 0.000 1.219 64 I CA -0.709 60.794 61.300 0.338 0.000 1.030 64 I CB 2.316 40.465 38.000 0.248 0.000 1.259 64 I HN 0.719 nan 8.210 nan 0.000 0.423 65 L N 5.267 126.707 121.223 0.362 0.000 2.296 65 L HA 0.820 5.160 4.340 -0.000 0.000 0.286 65 L C -0.249 176.746 176.870 0.208 0.000 1.023 65 L CA -0.096 54.931 54.840 0.312 0.000 0.812 65 L CB 1.287 43.480 42.059 0.225 0.000 1.223 65 L HN 0.701 nan 8.230 nan 0.000 0.421 66 A N 4.817 127.728 122.820 0.152 0.000 2.330 66 A HA 0.816 5.136 4.320 -0.000 0.000 0.327 66 A C -1.140 176.501 177.584 0.095 0.000 1.155 66 A CA -0.421 51.673 52.037 0.095 0.000 0.803 66 A CB 0.594 19.602 19.000 0.014 0.000 1.208 66 A HN 0.933 nan 8.150 nan 0.000 0.477 67 H N -0.271 118.742 119.070 -0.095 0.000 3.012 67 H HA 0.823 5.378 4.556 -0.000 0.000 0.367 67 H C -1.617 173.636 175.328 -0.125 0.000 1.211 67 H CA -0.394 55.563 56.048 -0.152 0.000 1.139 67 H CB 1.444 31.120 29.762 -0.142 0.000 1.838 67 H HN 0.598 nan 8.280 nan 0.000 0.550 68 T N 0.268 114.698 114.554 -0.207 0.000 2.883 68 T HA 0.265 4.615 4.350 -0.000 0.000 0.301 68 T C -0.894 173.758 174.700 -0.079 0.000 1.158 68 T CA -0.636 61.348 62.100 -0.194 0.000 1.007 68 T CB 2.218 70.991 68.868 -0.157 0.000 1.186 68 T HN 0.687 nan 8.240 nan 0.000 0.499 69 E N 1.153 121.344 120.200 -0.014 0.000 2.383 69 E HA 0.527 4.877 4.350 -0.000 0.000 0.264 69 E C -0.827 175.871 176.600 0.164 0.000 1.050 69 E CA -0.048 56.398 56.400 0.076 0.000 0.896 69 E CB 0.412 30.140 29.700 0.046 0.000 0.982 69 E HN 0.418 nan 8.360 nan 0.000 0.424 70 F N -0.596 119.263 119.950 -0.152 0.000 2.770 70 F HA 0.414 4.941 4.527 -0.001 0.000 0.313 70 F C -1.603 174.092 175.800 -0.175 0.000 1.154 70 F CA -1.091 56.787 58.000 -0.203 0.000 0.923 70 F CB 1.092 39.817 39.000 -0.459 0.000 1.301 70 F HN 0.146 nan 8.300 nan 0.000 0.449 71 T N 4.406 118.641 114.554 -0.533 0.000 2.912 71 T HA 0.484 4.834 4.350 -0.000 0.000 0.326 71 T C -2.844 171.559 174.700 -0.494 0.000 1.080 71 T CA -1.159 60.620 62.100 -0.535 0.000 1.000 71 T CB 1.215 69.974 68.868 -0.181 0.000 1.008 71 T HN 0.441 nan 8.240 nan 0.000 0.473 72 P HA 0.271 nan 4.420 nan 0.000 0.269 72 P C -0.128 177.221 177.300 0.082 0.000 1.209 72 P CA -0.125 62.904 63.100 -0.118 0.000 0.776 72 P CB 0.636 32.376 31.700 0.067 0.000 0.876 73 T N -2.787 111.910 114.554 0.239 0.000 2.804 73 T HA 0.285 4.634 4.350 -0.000 0.000 0.290 73 T C 0.867 175.672 174.700 0.175 0.000 1.099 73 T CA -0.626 61.571 62.100 0.161 0.000 1.011 73 T CB 1.540 70.493 68.868 0.142 0.000 1.291 73 T HN 0.345 nan 8.240 nan 0.000 0.523 74 E N -0.115 120.152 120.200 0.111 0.000 2.208 74 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 74 E C 1.490 178.142 176.600 0.086 0.000 0.988 74 E CA 1.493 57.946 56.400 0.088 0.000 0.828 74 E CB 0.027 29.759 29.700 0.054 0.000 0.763 74 E HN 0.820 nan 8.360 nan 0.000 0.478 75 T N -2.551 112.056 114.554 0.088 0.000 3.003 75 T HA 0.129 4.479 4.350 -0.000 0.000 0.261 75 T C 0.231 174.970 174.700 0.065 0.000 1.003 75 T CA -0.535 61.603 62.100 0.063 0.000 0.917 75 T CB 0.293 69.184 68.868 0.038 0.000 1.084 75 T HN -0.156 nan 8.240 nan 0.000 0.522 76 D N 3.763 124.226 120.400 0.105 0.000 2.308 76 D HA 0.322 4.961 4.640 -0.000 0.000 0.251 76 D C 0.279 176.614 176.300 0.058 0.000 1.127 76 D CA 0.344 54.362 54.000 0.029 0.000 0.876 76 D CB 1.771 42.604 40.800 0.055 0.000 1.176 76 D HN 0.496 nan 8.370 nan 0.000 0.446 77 T N -0.020 114.492 114.554 -0.071 0.000 2.895 77 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 77 T C -0.640 173.998 174.700 -0.104 0.000 1.014 77 T CA -0.629 61.526 62.100 0.090 0.000 1.037 77 T CB 0.829 69.780 68.868 0.139 0.000 1.006 77 T HN 0.175 nan 8.240 nan 0.000 0.468 78 Y N 0.503 121.019 120.300 0.359 0.000 2.499 78 Y HA 0.744 5.293 4.550 -0.000 0.000 0.347 78 Y C 0.305 176.303 175.900 0.165 0.000 0.987 78 Y CA -0.877 57.349 58.100 0.211 0.000 1.044 78 Y CB 2.430 40.954 38.460 0.106 0.000 1.245 78 Y HN 1.185 nan 8.280 nan 0.000 0.461 79 A N 0.711 123.613 122.820 0.137 0.000 2.594 79 A HA 0.727 5.046 4.320 -0.000 0.000 0.291 79 A C -1.851 175.677 177.584 -0.092 0.000 1.105 79 A CA -0.729 51.259 52.037 -0.081 0.000 0.694 79 A CB 1.301 20.061 19.000 -0.400 0.000 1.291 79 A HN 0.820 nan 8.150 nan 0.000 0.410 80 c N 0.678 119.198 118.600 -0.135 0.000 2.369 80 c HA 0.840 5.409 4.570 -0.000 0.000 0.322 80 c C -0.143 173.876 174.090 -0.119 0.000 1.258 80 c CA -0.406 55.862 56.329 -0.102 0.000 1.487 80 c CB 0.439 42.908 42.510 -0.069 0.000 2.165 80 c HN 0.866 nan 8.230 nan 0.000 0.483 81 R N 4.380 124.820 120.500 -0.099 0.000 2.480 81 R HA 0.785 5.125 4.340 -0.000 0.000 0.306 81 R C -1.690 174.564 176.300 -0.078 0.000 0.958 81 R CA -0.351 55.695 56.100 -0.090 0.000 0.861 81 R CB 1.659 31.910 30.300 -0.081 0.000 1.171 81 R HN 0.631 nan 8.270 nan 0.000 0.445 82 V N 4.479 124.349 119.914 -0.073 0.000 2.540 82 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 82 V C -0.560 175.498 176.094 -0.060 0.000 1.035 82 V CA -0.870 61.378 62.300 -0.086 0.000 0.873 82 V CB 2.010 33.769 31.823 -0.108 0.000 0.992 82 V HN 0.702 nan 8.190 nan 0.000 0.428 83 K N 3.919 124.283 120.400 -0.060 0.000 2.244 83 K HA 0.640 4.960 4.320 -0.000 0.000 0.260 83 K C -1.054 175.547 176.600 0.000 0.000 0.951 83 K CA -0.741 55.530 56.287 -0.027 0.000 0.826 83 K CB 1.710 34.190 32.500 -0.034 0.000 1.108 83 K HN 0.810 nan 8.250 nan 0.000 0.433 84 H N 1.690 120.706 119.070 -0.089 0.000 3.079 84 H HA 0.056 4.612 4.556 -0.000 0.000 0.356 84 H C -0.422 174.890 175.328 -0.027 0.000 1.221 84 H CA -0.401 55.594 56.048 -0.089 0.000 1.185 84 H CB 1.982 31.658 29.762 -0.144 0.000 1.882 84 H HN 0.595 nan 8.280 nan 0.000 0.543 85 D N 1.723 121.779 120.400 -0.573 0.000 2.228 85 D HA -0.162 4.477 4.640 -0.000 0.000 0.203 85 D C 1.829 178.090 176.300 -0.065 0.000 0.988 85 D CA 1.957 55.793 54.000 -0.272 0.000 0.864 85 D CB 0.015 40.642 40.800 -0.288 0.000 0.928 85 D HN 0.548 nan 8.370 nan 0.000 0.469 86 S N -1.049 114.717 115.700 0.110 0.000 2.603 86 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 86 S C 0.814 175.496 174.600 0.137 0.000 0.972 86 S CA 0.058 58.378 58.200 0.199 0.000 0.935 86 S CB -0.139 63.269 63.200 0.347 0.000 0.769 86 S HN 0.108 nan 8.310 nan 0.000 0.536 87 M N 0.628 120.293 119.600 0.109 0.000 2.259 87 M HA 0.598 5.078 4.480 -0.000 0.000 0.304 87 M C 0.996 177.320 176.300 0.039 0.000 1.019 87 M CA -0.431 54.912 55.300 0.071 0.000 0.922 87 M CB 2.106 34.749 32.600 0.071 0.000 1.600 87 M HN 0.063 nan 8.290 nan 0.000 0.433 88 A N 2.565 125.404 122.820 0.031 0.000 1.842 88 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 88 A C 0.615 178.209 177.584 0.016 0.000 1.206 88 A CA 1.596 53.645 52.037 0.020 0.000 0.630 88 A CB -0.328 18.683 19.000 0.019 0.000 0.839 88 A HN 0.815 nan 8.150 nan 0.000 0.447 89 E N -0.003 120.208 120.200 0.018 0.000 2.277 89 E HA 0.459 4.808 4.350 -0.000 0.000 0.274 89 E C -2.480 174.128 176.600 0.013 0.000 1.022 89 E CA -2.019 54.389 56.400 0.014 0.000 0.853 89 E CB 0.338 30.049 29.700 0.017 0.000 1.086 89 E HN 0.237 nan 8.360 nan 0.000 0.397 90 P HA -0.027 nan 4.420 nan 0.000 0.267 90 P C -1.024 176.274 177.300 -0.003 0.000 1.200 90 P CA 0.114 63.212 63.100 -0.005 0.000 0.772 90 P CB 0.437 32.129 31.700 -0.013 0.000 0.855 91 K N 1.086 121.478 120.400 -0.013 0.000 2.221 91 K HA 0.484 4.804 4.320 -0.000 0.000 0.258 91 K C -0.904 175.672 176.600 -0.040 0.000 0.944 91 K CA -0.400 55.880 56.287 -0.011 0.000 0.823 91 K CB 0.861 33.359 32.500 -0.002 0.000 1.113 91 K HN 0.304 nan 8.250 nan 0.000 0.431 92 T N 2.826 117.351 114.554 -0.047 0.000 2.779 92 T HA 0.388 4.738 4.350 -0.000 0.000 0.280 92 T C -1.137 173.472 174.700 -0.151 0.000 0.987 92 T CA -0.602 61.412 62.100 -0.142 0.000 0.966 92 T CB 1.283 70.032 68.868 -0.199 0.000 0.933 92 T HN 0.276 nan 8.240 nan 0.000 0.442 93 V N 4.043 123.845 119.914 -0.186 0.000 2.540 93 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 93 V C -1.158 174.840 176.094 -0.159 0.000 1.035 93 V CA -1.010 61.242 62.300 -0.081 0.000 0.873 93 V CB 1.322 33.159 31.823 0.023 0.000 0.992 93 V HN 0.815 nan 8.190 nan 0.000 0.428 94 Y N 2.501 122.866 120.300 0.110 0.000 2.326 94 Y HA 0.306 4.856 4.550 -0.001 0.000 0.337 94 Y C 0.181 176.211 175.900 0.216 0.000 1.023 94 Y CA -0.212 57.978 58.100 0.150 0.000 1.143 94 Y CB 0.919 39.440 38.460 0.101 0.000 1.183 94 Y HN 0.790 nan 8.280 nan 0.000 0.485 95 W N 5.593 127.008 121.300 0.191 0.000 2.391 95 W HA 0.019 4.678 4.660 -0.001 0.000 0.339 95 W C -0.457 176.177 176.519 0.192 0.000 1.252 95 W CA 0.055 57.497 57.345 0.160 0.000 1.304 95 W CB 0.305 29.861 29.460 0.159 0.000 1.179 95 W HN 0.482 nan 8.180 nan 0.000 0.567 96 D N 5.790 125.987 120.400 -0.337 0.000 2.402 96 D HA 0.111 4.751 4.640 -0.000 0.000 0.252 96 D C 1.245 177.149 176.300 -0.661 0.000 1.294 96 D CA -0.595 53.118 54.000 -0.478 0.000 0.948 96 D CB 0.753 41.478 40.800 -0.124 0.000 1.202 96 D HN 0.633 nan 8.370 nan 0.000 0.561 97 R N 1.963 121.819 120.500 -1.073 0.000 2.417 97 R HA -0.102 4.238 4.340 -0.000 0.000 0.220 97 R C -0.354 175.874 176.300 -0.119 0.000 1.128 97 R CA 1.096 56.860 56.100 -0.560 0.000 1.048 97 R CB 0.090 30.067 30.300 -0.538 0.000 0.835 97 R HN 0.085 nan 8.270 nan 0.000 0.483 98 D N -0.482 119.843 120.400 -0.125 0.000 2.417 98 D HA 0.153 4.793 4.640 -0.000 0.000 0.207 98 D C 0.487 176.793 176.300 0.010 0.000 1.075 98 D CA 0.448 54.428 54.000 -0.034 0.000 0.851 98 D CB 0.328 41.100 40.800 -0.047 0.000 0.976 98 D HN 0.148 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.615 119.600 0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.337 55.300 0.062 0.000 0.988 99 M CB 0.000 32.640 32.600 0.066 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411