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 1s7r_1_E 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 0.000 176.117 176.117 0.000 0.000 1.063 1 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 1 I CB 0.000 37.934 38.000 -0.110 0.000 1.214 2 Q N 3.928 123.758 119.800 0.049 0.000 2.342 2 Q HA 0.673 5.015 4.340 0.002 0.000 0.267 2 Q C -1.527 174.559 176.000 0.143 0.000 1.038 2 Q CA -1.072 54.807 55.803 0.127 0.000 0.832 2 Q CB 3.028 31.821 28.738 0.092 0.000 1.323 2 Q HN 0.575 nan 8.270 nan 0.000 0.448 3 K N 1.192 121.736 120.400 0.239 0.000 2.501 3 K HA 0.417 4.738 4.320 0.002 0.000 0.252 3 K C -1.246 175.483 176.600 0.214 0.000 0.934 3 K CA -0.672 55.730 56.287 0.191 0.000 0.797 3 K CB 2.223 34.827 32.500 0.174 0.000 1.270 3 K HN 0.427 nan 8.250 nan 0.000 0.431 4 T N 3.396 118.028 114.554 0.131 0.000 2.856 4 T HA 0.238 4.589 4.350 0.002 0.000 0.292 4 T C -2.427 172.274 174.700 0.002 0.000 0.980 4 T CA -1.479 60.674 62.100 0.088 0.000 1.091 4 T CB 0.674 69.580 68.868 0.063 0.000 0.936 4 T HN 0.218 nan 8.240 nan 0.000 0.503 5 P HA 0.065 nan 4.420 nan 0.000 0.265 5 P C -0.472 176.753 177.300 -0.125 0.000 1.193 5 P CA -0.155 62.834 63.100 -0.185 0.000 0.765 5 P CB 0.375 31.881 31.700 -0.324 0.000 0.823 6 Q N 3.172 122.887 119.800 -0.142 0.000 2.368 6 Q HA 0.384 4.726 4.340 0.002 0.000 0.256 6 Q C -0.141 175.786 176.000 -0.122 0.000 0.980 6 Q CA -0.094 55.646 55.803 -0.105 0.000 0.887 6 Q CB 0.994 29.672 28.738 -0.100 0.000 1.221 6 Q HN 0.476 nan 8.270 nan 0.000 0.458 7 I N 2.741 123.266 120.570 -0.076 0.000 2.330 7 I HA 0.266 4.437 4.170 0.002 0.000 0.289 7 I C 0.014 176.151 176.117 0.033 0.000 1.001 7 I CA -0.570 60.699 61.300 -0.053 0.000 1.193 7 I CB 1.029 38.983 38.000 -0.077 0.000 1.345 7 I HN 0.290 nan 8.210 nan 0.000 0.461 8 Q N 5.666 125.536 119.800 0.117 0.000 2.331 8 Q HA 0.600 4.941 4.340 0.002 0.000 0.267 8 Q C -1.171 175.030 176.000 0.336 0.000 1.006 8 Q CA -0.794 55.140 55.803 0.218 0.000 0.818 8 Q CB 3.331 32.206 28.738 0.228 0.000 1.276 8 Q HN 0.433 nan 8.270 nan 0.000 0.450 9 V N 3.658 123.760 119.914 0.313 0.000 2.378 9 V HA 0.561 4.682 4.120 0.002 0.000 0.288 9 V C -1.107 175.228 176.094 0.402 0.000 1.016 9 V CA -0.790 61.652 62.300 0.238 0.000 0.840 9 V CB 0.041 31.967 31.823 0.172 0.000 0.994 9 V HN 0.741 nan 8.190 nan 0.000 0.431 10 Y N 1.971 122.304 120.300 0.055 0.000 2.521 10 Y HA 0.741 5.292 4.550 0.002 0.000 0.332 10 Y C -0.083 175.795 175.900 -0.036 0.000 1.121 10 Y CA -1.074 57.104 58.100 0.129 0.000 1.037 10 Y CB 1.048 39.576 38.460 0.113 0.000 1.330 10 Y HN 0.552 nan 8.280 nan 0.000 0.452 11 S N 2.691 118.506 115.700 0.191 0.000 2.617 11 S HA 0.339 4.810 4.470 0.002 0.000 0.269 11 S C 0.942 175.609 174.600 0.111 0.000 1.292 11 S CA -0.809 57.422 58.200 0.052 0.000 1.010 11 S CB 1.832 65.215 63.200 0.306 0.000 0.944 11 S HN 0.873 nan 8.310 nan 0.000 0.536 12 R N 0.766 121.257 120.500 -0.014 0.000 2.066 12 R HA 0.023 4.364 4.340 0.002 0.000 0.232 12 R C 0.124 176.310 176.300 -0.190 0.000 1.131 12 R CA 1.482 57.497 56.100 -0.141 0.000 0.955 12 R CB -0.806 29.324 30.300 -0.283 0.000 0.851 12 R HN 0.798 nan 8.270 nan 0.000 0.432 13 H N -0.812 118.323 119.070 0.109 0.000 2.651 13 H HA 0.416 4.974 4.556 0.002 0.000 0.353 13 H C -2.138 173.281 175.328 0.151 0.000 1.178 13 H CA -2.762 53.347 56.048 0.101 0.000 1.224 13 H CB 1.051 30.851 29.762 0.063 0.000 1.702 13 H HN -0.074 nan 8.280 nan 0.000 0.550 14 P HA 0.087 nan 4.420 nan 0.000 0.267 14 P C -2.425 175.004 177.300 0.216 0.000 1.205 14 P CA -0.921 62.307 63.100 0.214 0.000 0.765 14 P CB -0.146 31.636 31.700 0.135 0.000 0.828 15 P HA 0.155 nan 4.420 nan 0.000 0.268 15 P C -0.731 176.647 177.300 0.131 0.000 1.205 15 P CA 0.329 63.590 63.100 0.268 0.000 0.771 15 P CB 0.642 32.559 31.700 0.361 0.000 0.858 16 E N 1.679 121.929 120.200 0.084 0.000 2.307 16 E HA 0.187 4.539 4.350 0.002 0.000 0.280 16 E C -1.015 175.593 176.600 0.013 0.000 0.900 16 E CA -0.804 55.617 56.400 0.036 0.000 0.790 16 E CB 1.079 30.786 29.700 0.011 0.000 1.261 16 E HN 0.383 nan 8.360 nan 0.000 0.405 17 N N 0.858 119.572 118.700 0.023 0.000 2.412 17 N HA 0.200 4.941 4.740 0.002 0.000 0.258 17 N C 1.126 176.631 175.510 -0.009 0.000 1.236 17 N CA 1.549 54.609 53.050 0.018 0.000 0.882 17 N CB 0.466 38.971 38.487 0.030 0.000 1.066 17 N HN 0.854 nan 8.380 nan 0.000 0.465 18 G N 0.716 109.501 108.800 -0.025 0.000 2.205 18 G HA2 -0.323 3.638 3.960 0.002 0.000 0.261 18 G HA3 -0.323 3.638 3.960 0.002 0.000 0.261 18 G C -0.096 174.771 174.900 -0.056 0.000 0.980 18 G CA 0.031 45.111 45.100 -0.033 0.000 0.632 18 G HN 0.525 nan 8.290 nan 0.000 0.533 19 K N 1.237 121.591 120.400 -0.076 0.000 2.156 19 K HA 0.474 4.795 4.320 0.002 0.000 0.271 19 K C -2.547 173.968 176.600 -0.141 0.000 0.995 19 K CA -1.887 54.349 56.287 -0.084 0.000 0.890 19 K CB 1.744 34.206 32.500 -0.064 0.000 1.073 19 K HN 0.019 nan 8.250 nan 0.000 0.454 20 P HA 0.103 nan 4.420 nan 0.000 0.272 20 P C -0.734 176.501 177.300 -0.109 0.000 1.223 20 P CA -0.201 62.822 63.100 -0.127 0.000 0.784 20 P CB 0.590 32.257 31.700 -0.055 0.000 0.923 21 N N 0.928 119.539 118.700 -0.147 0.000 3.020 21 N HA 0.382 5.123 4.740 0.002 0.000 0.248 21 N C -1.763 173.817 175.510 0.117 0.000 1.480 21 N CA -0.394 52.645 53.050 -0.019 0.000 0.874 21 N CB 1.180 39.593 38.487 -0.124 0.000 1.433 21 N HN -0.004 nan 8.380 nan 0.000 0.530 22 I N 1.847 122.495 120.570 0.131 0.000 2.412 22 I HA 0.414 4.585 4.170 0.002 0.000 0.296 22 I C -0.057 176.020 176.117 -0.065 0.000 0.987 22 I CA -0.767 60.575 61.300 0.070 0.000 1.180 22 I CB 0.786 38.757 38.000 -0.048 0.000 1.340 22 I HN 0.411 nan 8.210 nan 0.000 0.455 23 L N 7.369 128.394 121.223 -0.330 0.000 2.295 23 L HA 0.490 4.831 4.340 0.002 0.000 0.285 23 L C -0.316 176.225 176.870 -0.548 0.000 1.035 23 L CA 0.110 54.446 54.840 -0.839 0.000 0.806 23 L CB 0.527 41.795 42.059 -1.319 0.000 1.214 23 L HN 0.471 nan 8.230 nan 0.000 0.426 24 N N 3.436 121.741 118.700 -0.658 0.000 2.361 24 N HA 0.383 5.125 4.740 0.002 0.000 0.302 24 N C -1.456 173.764 175.510 -0.484 0.000 1.074 24 N CA -0.316 52.341 53.050 -0.654 0.000 0.850 24 N CB 1.976 39.661 38.487 -1.337 0.000 1.228 24 N HN 0.613 nan 8.380 nan 0.000 0.491 25 c N 4.010 122.467 118.600 -0.239 0.000 2.534 25 c HA 0.356 4.927 4.570 0.002 0.000 0.309 25 c C -0.957 173.190 174.090 0.096 0.000 1.072 25 c CA -0.713 55.574 56.329 -0.070 0.000 1.441 25 c CB -1.450 41.009 42.510 -0.086 0.000 1.906 25 c HN 0.624 nan 8.230 nan 0.000 0.429 26 Y N 4.913 125.257 120.300 0.074 0.000 2.350 26 Y HA 0.611 5.163 4.550 0.002 0.000 0.340 26 Y C -0.252 175.673 175.900 0.043 0.000 1.006 26 Y CA -0.268 57.912 58.100 0.134 0.000 1.166 26 Y CB 1.244 39.896 38.460 0.321 0.000 1.168 26 Y HN 0.492 nan 8.280 nan 0.000 0.502 27 V N 6.741 126.519 119.914 -0.228 0.000 2.409 27 V HA 0.516 4.637 4.120 0.002 0.000 0.291 27 V C -0.176 175.630 176.094 -0.479 0.000 1.020 27 V CA -0.380 61.710 62.300 -0.351 0.000 0.848 27 V CB 1.526 33.100 31.823 -0.416 0.000 0.990 27 V HN 0.908 nan 8.190 nan 0.000 0.430 28 T N 1.024 115.288 114.554 -0.482 0.000 2.864 28 T HA 0.539 4.890 4.350 0.002 0.000 0.289 28 T C -0.384 174.069 174.700 -0.412 0.000 1.082 28 T CA -0.799 60.862 62.100 -0.733 0.000 1.009 28 T CB 1.618 69.838 68.868 -1.080 0.000 1.234 28 T HN 0.639 nan 8.240 nan 0.000 0.526 29 Q N 0.227 119.632 119.800 -0.658 0.000 2.431 29 Q HA -0.180 4.161 4.340 0.002 0.000 0.344 29 Q C -0.862 175.200 176.000 0.104 0.000 1.384 29 Q CA 0.355 56.074 55.803 -0.140 0.000 0.984 29 Q CB -2.317 26.365 28.738 -0.093 0.000 1.204 29 Q HN 0.689 nan 8.270 nan 0.000 0.392 30 F N -2.075 117.852 119.950 -0.038 0.000 2.577 30 F HA 0.884 5.414 4.527 0.006 0.000 0.318 30 F C -0.523 175.405 175.800 0.213 0.000 1.065 30 F CA -1.391 56.574 58.000 -0.059 0.000 0.929 30 F CB 1.907 40.672 39.000 -0.392 0.000 1.237 30 F HN 0.137 nan 8.300 nan 0.000 0.468 31 H N 1.893 121.038 119.070 0.125 0.000 3.151 31 H HA 0.350 4.907 4.556 0.003 0.000 0.333 31 H C -3.330 172.201 175.328 0.338 0.000 1.093 31 H CA -1.591 54.553 56.048 0.159 0.000 1.342 31 H CB 2.979 32.848 29.762 0.178 0.000 1.983 31 H HN 0.535 nan 8.280 nan 0.000 0.503 32 P HA 0.141 nan 4.420 nan 0.000 0.273 32 P C -2.193 174.931 177.300 -0.293 0.000 1.250 32 P CA -1.175 61.776 63.100 -0.249 0.000 0.793 32 P CB 0.630 32.274 31.700 -0.094 0.000 1.011 33 P HA -0.109 nan 4.420 nan 0.000 0.223 33 P C 0.522 177.740 177.300 -0.137 0.000 1.151 33 P CA 1.222 63.719 63.100 -1.006 0.000 0.787 33 P CB -0.418 30.333 31.700 -1.581 0.000 0.788 34 H N 0.778 119.783 119.070 -0.109 0.000 3.004 34 H HA 0.358 4.915 4.556 0.001 0.000 0.316 34 H C -0.206 175.226 175.328 0.172 0.000 1.014 34 H CA 0.387 56.440 56.048 0.009 0.000 1.454 34 H CB -0.546 29.197 29.762 -0.032 0.000 1.472 34 H HN -0.012 nan 8.280 nan 0.000 0.571 35 I N 3.724 124.139 120.570 -0.258 0.000 2.842 35 I HA 0.234 4.405 4.170 0.002 0.000 0.297 35 I C -1.382 174.551 176.117 -0.305 0.000 1.380 35 I CA -0.693 60.476 61.300 -0.219 0.000 1.018 35 I CB 1.875 39.780 38.000 -0.158 0.000 1.311 35 I HN 0.673 nan 8.210 nan 0.000 0.439 36 E N 6.670 126.716 120.200 -0.258 0.000 2.176 36 E HA 0.619 4.970 4.350 0.002 0.000 0.267 36 E C -1.624 174.880 176.600 -0.159 0.000 0.893 36 E CA -0.634 55.657 56.400 -0.183 0.000 0.761 36 E CB 1.694 31.304 29.700 -0.150 0.000 1.133 36 E HN 0.461 nan 8.360 nan 0.000 0.409 37 I N 4.087 124.579 120.570 -0.130 0.000 2.468 37 I HA 0.198 4.369 4.170 0.002 0.000 0.284 37 I C -0.676 175.383 176.117 -0.097 0.000 1.038 37 I CA -0.386 60.837 61.300 -0.128 0.000 1.083 37 I CB 1.713 39.632 38.000 -0.135 0.000 1.223 37 I HN 0.361 nan 8.210 nan 0.000 0.443 38 Q N 6.740 126.483 119.800 -0.095 0.000 2.331 38 Q HA 0.614 4.955 4.340 0.002 0.000 0.267 38 Q C -0.891 175.057 176.000 -0.086 0.000 1.006 38 Q CA -0.756 54.999 55.803 -0.080 0.000 0.818 38 Q CB 3.045 31.741 28.738 -0.069 0.000 1.276 38 Q HN 0.561 nan 8.270 nan 0.000 0.450 39 M N 2.961 122.513 119.600 -0.079 0.000 2.274 39 M HA 0.455 4.936 4.480 0.002 0.000 0.344 39 M C -0.648 175.620 176.300 -0.054 0.000 1.161 39 M CA -0.173 55.082 55.300 -0.076 0.000 1.126 39 M CB 0.735 33.284 32.600 -0.085 0.000 1.522 39 M HN 0.372 nan 8.290 nan 0.000 0.461 40 L N 2.256 123.452 121.223 -0.045 0.000 2.408 40 L HA 0.574 4.915 4.340 0.002 0.000 0.268 40 L C -0.554 176.265 176.870 -0.086 0.000 0.986 40 L CA -0.732 54.077 54.840 -0.053 0.000 0.820 40 L CB 2.130 44.153 42.059 -0.060 0.000 1.303 40 L HN 0.608 nan 8.230 nan 0.000 0.411 41 K N 3.200 123.509 120.400 -0.151 0.000 2.450 41 K HA 0.329 4.650 4.320 0.002 0.000 0.257 41 K C -0.540 175.926 176.600 -0.223 0.000 0.953 41 K CA -0.476 55.585 56.287 -0.376 0.000 0.844 41 K CB 0.826 33.110 32.500 -0.359 0.000 1.103 41 K HN 0.673 nan 8.250 nan 0.000 0.429 42 N N 3.178 121.750 118.700 -0.213 0.000 2.727 42 N HA -0.205 4.536 4.740 0.002 0.000 0.249 42 N C 0.546 176.032 175.510 -0.039 0.000 1.048 42 N CA 1.438 54.434 53.050 -0.090 0.000 0.714 42 N CB -1.414 37.025 38.487 -0.079 0.000 0.959 42 N HN 1.115 nan 8.380 nan 0.000 0.544 43 G N -1.291 107.499 108.800 -0.016 0.000 2.189 43 G HA2 -0.400 3.562 3.960 0.002 0.000 0.267 43 G HA3 -0.400 3.562 3.960 0.002 0.000 0.267 43 G C 0.178 175.069 174.900 -0.016 0.000 0.975 43 G CA 1.203 46.307 45.100 0.007 0.000 0.644 43 G HN 0.667 nan 8.290 nan 0.000 0.537 44 K N 0.352 120.731 120.400 -0.035 0.000 2.095 44 K HA 0.542 4.863 4.320 0.002 0.000 0.252 44 K C 0.346 176.924 176.600 -0.037 0.000 0.977 44 K CA -0.800 55.469 56.287 -0.031 0.000 0.900 44 K CB 0.663 33.145 32.500 -0.031 0.000 1.060 44 K HN 0.075 nan 8.250 nan 0.000 0.449 45 K N 3.826 124.209 120.400 -0.028 0.000 2.234 45 K HA 0.173 4.495 4.320 0.002 0.000 0.282 45 K C -0.409 176.178 176.600 -0.023 0.000 1.039 45 K CA -0.566 55.703 56.287 -0.030 0.000 0.928 45 K CB 0.558 33.041 32.500 -0.028 0.000 1.039 45 K HN 0.462 nan 8.250 nan 0.000 0.470 46 I N 7.625 128.182 120.570 -0.021 0.000 2.416 46 I HA 0.082 4.254 4.170 0.002 0.000 0.288 46 I C -1.154 174.952 176.117 -0.018 0.000 1.051 46 I CA -2.083 59.212 61.300 -0.008 0.000 1.375 46 I CB 0.790 38.794 38.000 0.006 0.000 1.407 46 I HN 0.622 nan 8.210 nan 0.000 0.516 47 P HA -0.114 nan 4.420 nan 0.000 0.214 47 P C 0.689 177.974 177.300 -0.026 0.000 1.162 47 P CA 0.744 63.834 63.100 -0.017 0.000 0.871 47 P CB 0.273 31.968 31.700 -0.009 0.000 0.783 48 K N 1.752 122.140 120.400 -0.021 0.000 2.243 48 K HA 0.194 4.515 4.320 0.002 0.000 0.232 48 K C -1.100 175.463 176.600 -0.062 0.000 1.237 48 K CA 0.045 56.313 56.287 -0.032 0.000 1.161 48 K CB -0.750 31.741 32.500 -0.014 0.000 1.505 48 K HN -0.091 nan 8.250 nan 0.000 0.271 49 V N 3.850 123.714 119.914 -0.082 0.000 2.378 49 V HA 0.193 4.315 4.120 0.002 0.000 0.288 49 V C -0.416 175.576 176.094 -0.171 0.000 1.016 49 V CA -0.882 61.338 62.300 -0.133 0.000 0.840 49 V CB 1.571 33.328 31.823 -0.110 0.000 0.994 49 V HN 0.524 nan 8.190 nan 0.000 0.431 50 E N 5.480 125.495 120.200 -0.308 0.000 2.259 50 E HA 0.460 4.812 4.350 0.002 0.000 0.281 50 E C -0.703 175.704 176.600 -0.322 0.000 1.027 50 E CA -0.538 55.652 56.400 -0.350 0.000 0.838 50 E CB 1.092 30.469 29.700 -0.538 0.000 1.066 50 E HN 0.408 nan 8.360 nan 0.000 0.401 51 M N 2.287 121.820 119.600 -0.112 0.000 2.300 51 M HA 0.373 4.854 4.480 0.002 0.000 0.348 51 M C -0.085 176.265 176.300 0.083 0.000 1.151 51 M CA -0.414 54.887 55.300 0.003 0.000 1.046 51 M CB 1.027 33.644 32.600 0.028 0.000 1.647 51 M HN 0.699 nan 8.290 nan 0.000 0.451 52 S N 0.295 116.095 115.700 0.166 0.000 2.661 52 S HA 0.526 4.997 4.470 0.002 0.000 0.268 52 S C -0.996 173.718 174.600 0.189 0.000 1.162 52 S CA -0.862 57.446 58.200 0.178 0.000 0.817 52 S CB 1.205 64.542 63.200 0.229 0.000 1.141 52 S HN 0.750 nan 8.310 nan 0.000 0.477 53 D N -0.180 120.307 120.400 0.145 0.000 2.708 53 D HA -0.149 4.492 4.640 0.002 0.000 0.236 53 D C -0.222 176.202 176.300 0.207 0.000 1.146 53 D CA 1.182 55.272 54.000 0.149 0.000 0.662 53 D CB -1.190 39.699 40.800 0.148 0.000 1.059 53 D HN 0.637 nan 8.370 nan 0.000 0.428 54 M N 0.983 120.689 119.600 0.177 0.000 2.228 54 M HA 0.269 4.750 4.480 0.002 0.000 0.351 54 M C 0.098 176.459 176.300 0.102 0.000 1.233 54 M CA 0.541 55.968 55.300 0.212 0.000 1.129 54 M CB 0.457 33.193 32.600 0.227 0.000 1.604 54 M HN 0.292 nan 8.290 nan 0.000 0.457 55 S N 3.047 118.814 115.700 0.111 0.000 2.636 55 S HA 0.719 5.190 4.470 0.002 0.000 0.266 55 S C -1.250 173.311 174.600 -0.064 0.000 1.147 55 S CA -1.053 57.037 58.200 -0.182 0.000 0.815 55 S CB 1.092 64.168 63.200 -0.206 0.000 1.119 55 S HN 0.582 nan 8.310 nan 0.000 0.470 56 F N 0.828 120.676 119.950 -0.170 0.000 2.631 56 F HA 0.906 5.435 4.527 0.003 0.000 0.350 56 F C 0.685 176.292 175.800 -0.322 0.000 1.080 56 F CA -1.070 56.794 58.000 -0.228 0.000 1.026 56 F CB 0.644 39.515 39.000 -0.214 0.000 1.347 56 F HN 0.848 nan 8.300 nan 0.000 0.501 57 S N -1.048 114.616 115.700 -0.059 0.000 2.689 57 S HA 0.449 4.921 4.470 0.002 0.000 0.306 57 S C 0.501 174.897 174.600 -0.340 0.000 1.104 57 S CA -1.022 57.055 58.200 -0.205 0.000 0.973 57 S CB 2.021 65.172 63.200 -0.080 0.000 1.121 57 S HN 0.578 nan 8.310 nan 0.000 0.523 58 K N 0.664 120.847 120.400 -0.361 0.000 2.127 58 K HA -0.217 4.105 4.320 0.002 0.000 0.208 58 K C 1.572 177.816 176.600 -0.593 0.000 1.047 58 K CA 1.791 57.774 56.287 -0.506 0.000 0.927 58 K CB -0.353 31.976 32.500 -0.284 0.000 0.716 58 K HN 0.702 nan 8.250 nan 0.000 0.450 59 D N -0.846 119.392 120.400 -0.270 0.000 2.133 59 D HA -0.229 4.412 4.640 0.002 0.000 0.195 59 D C 0.274 176.613 176.300 0.064 0.000 0.997 59 D CA 1.421 55.377 54.000 -0.073 0.000 0.840 59 D CB 0.121 40.940 40.800 0.032 0.000 0.947 59 D HN 0.451 nan 8.370 nan 0.000 0.452 60 W N -0.575 120.735 121.300 0.016 0.000 0.989 60 W HA -0.233 4.426 4.660 -0.002 0.000 0.241 60 W C 0.507 176.960 176.519 -0.110 0.000 0.997 60 W CA 0.319 57.621 57.345 -0.072 0.000 0.376 60 W CB -2.093 27.309 29.460 -0.096 0.000 2.006 60 W HN 0.052 nan 8.180 nan 0.000 1.038 61 S N 0.696 116.534 115.700 0.230 0.000 2.584 61 S HA 0.542 5.013 4.470 0.002 0.000 0.270 61 S C -0.297 174.413 174.600 0.183 0.000 1.346 61 S CA -0.343 58.003 58.200 0.244 0.000 1.018 61 S CB 0.856 64.201 63.200 0.242 0.000 0.899 61 S HN 0.053 nan 8.310 nan 0.000 0.542 62 F N 0.702 120.592 119.950 -0.100 0.000 2.377 62 F HA 0.545 5.072 4.527 0.001 0.000 0.328 62 F C -0.237 175.661 175.800 0.163 0.000 1.094 62 F CA -0.485 57.415 58.000 -0.166 0.000 1.093 62 F CB 0.830 39.208 39.000 -1.037 0.000 1.214 62 F HN 0.496 nan 8.300 nan 0.000 0.518 63 Y N 3.312 123.783 120.300 0.285 0.000 2.386 63 Y HA 0.591 5.142 4.550 0.001 0.000 0.334 63 Y C -0.478 175.588 175.900 0.277 0.000 1.002 63 Y CA -1.012 57.211 58.100 0.204 0.000 1.068 63 Y CB 1.630 40.132 38.460 0.069 0.000 1.203 63 Y HN 0.324 nan 8.280 nan 0.000 0.443 64 I N 3.681 124.451 120.570 0.334 0.000 3.095 64 I HA 0.492 4.663 4.170 0.002 0.000 0.310 64 I C -1.883 174.406 176.117 0.287 0.000 1.196 64 I CA -1.149 60.344 61.300 0.322 0.000 0.985 64 I CB 2.766 40.958 38.000 0.319 0.000 1.250 64 I HN 0.580 nan 8.210 nan 0.000 0.446 65 L N 4.516 125.925 121.223 0.311 0.000 2.409 65 L HA 0.821 5.162 4.340 0.002 0.000 0.272 65 L C -0.945 176.055 176.870 0.217 0.000 0.980 65 L CA -0.077 54.970 54.840 0.345 0.000 0.826 65 L CB 1.546 43.819 42.059 0.357 0.000 1.268 65 L HN 0.620 nan 8.230 nan 0.000 0.407 66 A N 3.318 126.220 122.820 0.137 0.000 2.324 66 A HA 0.864 5.185 4.320 0.002 0.000 0.330 66 A C -1.224 176.396 177.584 0.059 0.000 1.165 66 A CA -0.161 51.896 52.037 0.033 0.000 0.813 66 A CB 0.501 19.476 19.000 -0.042 0.000 1.197 66 A HN 1.069 nan 8.150 nan 0.000 0.484 67 H N -1.568 117.443 119.070 -0.099 0.000 3.042 67 H HA 0.847 5.404 4.556 0.002 0.000 0.346 67 H C -0.773 174.486 175.328 -0.115 0.000 1.294 67 H CA -0.221 55.736 56.048 -0.152 0.000 1.141 67 H CB 1.624 31.293 29.762 -0.154 0.000 1.872 67 H HN 0.669 nan 8.280 nan 0.000 0.541 68 T N 0.052 114.556 114.554 -0.083 0.000 2.853 68 T HA 0.273 4.625 4.350 0.002 0.000 0.311 68 T C -1.239 173.467 174.700 0.012 0.000 1.307 68 T CA -0.826 61.230 62.100 -0.073 0.000 1.019 68 T CB 1.636 70.453 68.868 -0.085 0.000 1.264 68 T HN 0.749 nan 8.240 nan 0.000 0.497 69 E N 1.576 121.807 120.200 0.052 0.000 2.383 69 E HA 0.546 4.897 4.350 0.002 0.000 0.264 69 E C -0.737 175.966 176.600 0.173 0.000 1.050 69 E CA -0.216 56.244 56.400 0.100 0.000 0.896 69 E CB 0.599 30.336 29.700 0.061 0.000 0.982 69 E HN 0.447 nan 8.360 nan 0.000 0.424 70 F N -1.354 118.523 119.950 -0.122 0.000 2.693 70 F HA 0.467 4.995 4.527 0.002 0.000 0.309 70 F C -1.411 174.316 175.800 -0.121 0.000 1.129 70 F CA -0.998 56.916 58.000 -0.144 0.000 0.948 70 F CB 1.272 40.060 39.000 -0.353 0.000 1.315 70 F HN 0.126 nan 8.300 nan 0.000 0.447 71 T N 3.905 118.220 114.554 -0.397 0.000 2.864 71 T HA 0.495 4.846 4.350 0.002 0.000 0.310 71 T C -2.804 171.688 174.700 -0.347 0.000 1.040 71 T CA -1.164 60.665 62.100 -0.452 0.000 0.977 71 T CB 1.258 70.031 68.868 -0.159 0.000 0.976 71 T HN 0.384 nan 8.240 nan 0.000 0.459 72 P HA 0.282 nan 4.420 nan 0.000 0.267 72 P C -0.367 176.995 177.300 0.104 0.000 1.201 72 P CA 0.020 63.102 63.100 -0.030 0.000 0.775 72 P CB 0.508 32.229 31.700 0.036 0.000 0.854 73 T N 0.798 115.493 114.554 0.236 0.000 2.923 73 T HA 0.121 4.472 4.350 0.002 0.000 0.311 73 T C 0.793 175.602 174.700 0.181 0.000 1.183 73 T CA -0.219 61.984 62.100 0.171 0.000 1.020 73 T CB 1.833 70.803 68.868 0.170 0.000 1.165 73 T HN 0.247 nan 8.240 nan 0.000 0.482 74 E N 0.964 121.232 120.200 0.113 0.000 2.110 74 E HA -0.111 4.240 4.350 0.002 0.000 0.193 74 E C 2.224 178.882 176.600 0.095 0.000 0.988 74 E CA 2.201 58.654 56.400 0.089 0.000 0.804 74 E CB 0.035 29.766 29.700 0.052 0.000 0.745 74 E HN 0.737 nan 8.360 nan 0.000 0.458 75 T N -1.827 112.783 114.554 0.093 0.000 2.978 75 T HA -0.022 4.330 4.350 0.002 0.000 0.262 75 T C 0.409 175.170 174.700 0.101 0.000 1.063 75 T CA 0.187 62.334 62.100 0.077 0.000 1.140 75 T CB -0.189 68.711 68.868 0.052 0.000 0.886 75 T HN -0.148 nan 8.240 nan 0.000 0.470 76 D N 2.594 123.086 120.400 0.154 0.000 2.450 76 D HA 0.248 4.889 4.640 0.002 0.000 0.247 76 D C -0.369 176.065 176.300 0.224 0.000 1.162 76 D CA 0.615 54.707 54.000 0.153 0.000 0.879 76 D CB 1.088 42.055 40.800 0.278 0.000 1.163 76 D HN 0.247 nan 8.370 nan 0.000 0.472 77 T N 2.801 117.388 114.554 0.054 0.000 2.794 77 T HA 0.390 4.741 4.350 0.002 0.000 0.280 77 T C -0.519 174.175 174.700 -0.010 0.000 0.987 77 T CA -0.417 61.780 62.100 0.161 0.000 0.993 77 T CB 0.437 69.377 68.868 0.121 0.000 0.939 77 T HN 0.099 nan 8.240 nan 0.000 0.449 78 Y N 1.003 121.489 120.300 0.310 0.000 2.509 78 Y HA 0.752 5.303 4.550 0.002 0.000 0.341 78 Y C 0.305 176.306 175.900 0.169 0.000 1.038 78 Y CA -0.890 57.308 58.100 0.164 0.000 1.089 78 Y CB 1.885 40.332 38.460 -0.022 0.000 1.241 78 Y HN 0.832 nan 8.280 nan 0.000 0.468 79 A N 0.403 123.304 122.820 0.135 0.000 2.599 79 A HA 0.723 5.044 4.320 0.002 0.000 0.290 79 A C -1.924 175.596 177.584 -0.107 0.000 1.101 79 A CA -0.733 51.272 52.037 -0.052 0.000 0.674 79 A CB 1.269 20.095 19.000 -0.291 0.000 1.277 79 A HN 0.811 nan 8.150 nan 0.000 0.419 80 c N 0.530 119.028 118.600 -0.170 0.000 2.446 80 c HA 0.805 5.377 4.570 0.002 0.000 0.329 80 c C -0.260 173.728 174.090 -0.171 0.000 1.166 80 c CA -0.402 55.840 56.329 -0.143 0.000 1.341 80 c CB 0.422 42.865 42.510 -0.110 0.000 1.970 80 c HN 0.889 nan 8.230 nan 0.000 0.452 81 R N 4.352 124.764 120.500 -0.147 0.000 2.445 81 R HA 0.811 5.152 4.340 0.002 0.000 0.308 81 R C -1.532 174.693 176.300 -0.125 0.000 0.961 81 R CA -0.339 55.680 56.100 -0.136 0.000 0.862 81 R CB 1.551 31.781 30.300 -0.116 0.000 1.144 81 R HN 0.618 nan 8.270 nan 0.000 0.447 82 V N 4.765 124.603 119.914 -0.126 0.000 2.540 82 V HA 0.375 4.496 4.120 0.002 0.000 0.302 82 V C -0.685 175.348 176.094 -0.102 0.000 1.035 82 V CA -0.828 61.386 62.300 -0.143 0.000 0.873 82 V CB 2.056 33.761 31.823 -0.195 0.000 0.992 82 V HN 0.731 nan 8.190 nan 0.000 0.428 83 K N 4.483 124.826 120.400 -0.096 0.000 2.235 83 K HA 0.601 4.922 4.320 0.002 0.000 0.266 83 K C -0.773 175.821 176.600 -0.010 0.000 0.980 83 K CA -0.629 55.626 56.287 -0.054 0.000 0.849 83 K CB 1.694 34.154 32.500 -0.066 0.000 1.098 83 K HN 0.797 nan 8.250 nan 0.000 0.445 84 H N 1.055 120.072 119.070 -0.088 0.000 2.966 84 H HA 0.149 4.705 4.556 0.001 0.000 0.330 84 H C -0.600 174.727 175.328 -0.002 0.000 1.292 84 H CA -0.578 55.438 56.048 -0.053 0.000 1.127 84 H CB 2.370 32.109 29.762 -0.038 0.000 1.863 84 H HN 0.561 nan 8.280 nan 0.000 0.543 85 D N 0.529 120.543 120.400 -0.644 0.000 2.355 85 D HA -0.052 4.589 4.640 0.002 0.000 0.218 85 D C 1.375 177.549 176.300 -0.209 0.000 1.004 85 D CA 0.796 54.593 54.000 -0.338 0.000 0.880 85 D CB 0.223 40.852 40.800 -0.285 0.000 0.911 85 D HN 0.433 nan 8.370 nan 0.000 0.528 86 S N -0.839 114.781 115.700 -0.134 0.000 2.634 86 S HA 0.195 4.666 4.470 0.002 0.000 0.221 86 S C 0.643 175.295 174.600 0.087 0.000 0.952 86 S CA -0.394 57.855 58.200 0.081 0.000 0.930 86 S CB -0.090 63.273 63.200 0.272 0.000 0.780 86 S HN -0.001 nan 8.310 nan 0.000 0.498 87 M N 1.168 120.800 119.600 0.054 0.000 2.197 87 M HA 0.541 5.023 4.480 0.002 0.000 0.301 87 M C 1.097 177.407 176.300 0.018 0.000 0.987 87 M CA -0.547 54.779 55.300 0.043 0.000 0.921 87 M CB 2.000 34.628 32.600 0.047 0.000 1.569 87 M HN 0.143 nan 8.290 nan 0.000 0.431 88 A N 3.345 126.175 122.820 0.016 0.000 1.877 88 A HA -0.158 4.163 4.320 0.002 0.000 0.218 88 A C 0.668 178.256 177.584 0.006 0.000 1.301 88 A CA 1.845 53.888 52.037 0.010 0.000 0.699 88 A CB -0.237 18.770 19.000 0.012 0.000 0.844 88 A HN 0.822 nan 8.150 nan 0.000 0.464 89 E N -1.177 119.027 120.200 0.007 0.000 2.264 89 E HA 0.522 4.874 4.350 0.002 0.000 0.260 89 E C -2.753 173.845 176.600 -0.003 0.000 0.961 89 E CA -2.274 54.127 56.400 0.002 0.000 0.834 89 E CB 0.913 30.616 29.700 0.005 0.000 1.230 89 E HN 0.124 nan 8.360 nan 0.000 0.412 90 P HA 0.009 nan 4.420 nan 0.000 0.265 90 P C -1.230 176.052 177.300 -0.030 0.000 1.222 90 P CA 0.262 63.347 63.100 -0.026 0.000 0.767 90 P CB 0.288 31.969 31.700 -0.031 0.000 0.801 91 K N 2.744 123.120 120.400 -0.040 0.000 2.227 91 K HA 0.347 4.668 4.320 0.002 0.000 0.280 91 K C -0.711 175.839 176.600 -0.083 0.000 1.041 91 K CA -0.285 55.976 56.287 -0.043 0.000 0.905 91 K CB 0.486 32.964 32.500 -0.036 0.000 1.068 91 K HN 0.324 nan 8.250 nan 0.000 0.470 92 T N 3.121 117.613 114.554 -0.103 0.000 2.772 92 T HA 0.261 4.612 4.350 0.002 0.000 0.288 92 T C -0.612 173.912 174.700 -0.293 0.000 0.994 92 T CA -0.696 61.270 62.100 -0.224 0.000 0.951 92 T CB 1.306 70.002 68.868 -0.288 0.000 0.933 92 T HN 0.238 nan 8.240 nan 0.000 0.447 93 V N 4.485 124.242 119.914 -0.262 0.000 2.370 93 V HA 0.354 4.476 4.120 0.002 0.000 0.279 93 V C -0.676 175.289 176.094 -0.215 0.000 1.029 93 V CA -0.905 61.301 62.300 -0.158 0.000 0.870 93 V CB 0.197 31.999 31.823 -0.035 0.000 0.984 93 V HN 0.775 nan 8.190 nan 0.000 0.451 94 Y N 2.595 122.949 120.300 0.090 0.000 2.307 94 Y HA 0.305 4.857 4.550 0.002 0.000 0.324 94 Y C 0.103 176.130 175.900 0.212 0.000 1.238 94 Y CA -0.215 57.967 58.100 0.136 0.000 1.280 94 Y CB 0.730 39.248 38.460 0.096 0.000 1.248 94 Y HN 0.727 nan 8.280 nan 0.000 0.508 95 W N 3.929 125.346 121.300 0.196 0.000 2.238 95 W HA 0.248 4.909 4.660 0.002 0.000 0.321 95 W C -0.856 175.752 176.519 0.148 0.000 1.293 95 W CA -0.932 56.493 57.345 0.134 0.000 1.204 95 W CB 0.646 30.166 29.460 0.100 0.000 1.167 95 W HN 0.422 nan 8.180 nan 0.000 0.553 96 D N 5.011 125.241 120.400 -0.284 0.000 2.446 96 D HA 0.234 4.876 4.640 0.002 0.000 0.251 96 D C 0.912 176.867 176.300 -0.575 0.000 1.137 96 D CA -0.376 53.417 54.000 -0.346 0.000 0.890 96 D CB 0.785 41.534 40.800 -0.085 0.000 1.071 96 D HN 0.515 nan 8.370 nan 0.000 0.528 97 R N 1.565 121.580 120.500 -0.809 0.000 2.152 97 R HA -0.064 4.277 4.340 0.002 0.000 0.232 97 R C 0.758 176.914 176.300 -0.241 0.000 1.117 97 R CA 1.161 56.884 56.100 -0.628 0.000 0.981 97 R CB 0.222 30.195 30.300 -0.545 0.000 0.870 97 R HN 0.365 nan 8.270 nan 0.000 0.451 98 D N 0.279 120.567 120.400 -0.188 0.000 2.194 98 D HA -0.066 4.575 4.640 0.002 0.000 0.204 98 D C 1.124 177.392 176.300 -0.053 0.000 0.964 98 D CA 0.356 54.300 54.000 -0.093 0.000 0.846 98 D CB -0.066 40.688 40.800 -0.077 0.000 0.962 98 D HN 0.155 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.568 119.600 -0.054 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 99 M CB 0.000 32.607 32.600 0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411