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 1bd2_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.154 176.117 0.061 0.000 1.063 1 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 1 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 2 Q N 5.047 124.920 119.800 0.123 0.000 2.262 2 Q HA 0.243 4.583 4.340 0.000 0.000 0.272 2 Q C -0.389 175.728 176.000 0.196 0.000 1.076 2 Q CA 0.205 56.135 55.803 0.211 0.000 0.905 2 Q CB 0.720 29.570 28.738 0.187 0.000 1.182 2 Q HN 0.333 nan 8.270 nan 0.000 0.390 3 R N 1.603 122.253 120.500 0.250 0.000 2.445 3 R HA 0.332 4.673 4.340 0.000 0.000 0.308 3 R C -0.183 176.219 176.300 0.170 0.000 0.961 3 R CA -0.537 55.672 56.100 0.180 0.000 0.862 3 R CB 1.734 32.130 30.300 0.160 0.000 1.144 3 R HN 0.357 nan 8.270 nan 0.000 0.447 4 T N 3.280 117.886 114.554 0.087 0.000 2.904 4 T HA 0.269 4.619 4.350 0.000 0.000 0.290 4 T C -2.226 172.446 174.700 -0.046 0.000 1.018 4 T CA -1.795 60.289 62.100 -0.027 0.000 1.075 4 T CB 0.752 69.629 68.868 0.015 0.000 0.986 4 T HN 0.257 nan 8.240 nan 0.000 0.523 5 P HA 0.190 nan 4.420 nan 0.000 0.267 5 P C -1.003 176.277 177.300 -0.033 0.000 1.200 5 P CA 0.021 63.024 63.100 -0.161 0.000 0.772 5 P CB 0.282 31.728 31.700 -0.422 0.000 0.855 6 K N 3.107 123.532 120.400 0.041 0.000 2.414 6 K HA 0.384 4.704 4.320 0.000 0.000 0.251 6 K C -0.307 176.335 176.600 0.071 0.000 1.037 6 K CA -0.386 55.940 56.287 0.065 0.000 0.980 6 K CB 0.340 32.901 32.500 0.102 0.000 1.280 6 K HN 0.403 nan 8.250 nan 0.000 0.451 7 I N 2.328 122.930 120.570 0.053 0.000 2.428 7 I HA 0.131 4.301 4.170 0.000 0.000 0.289 7 I C 0.089 176.302 176.117 0.160 0.000 1.019 7 I CA -0.244 61.104 61.300 0.080 0.000 1.351 7 I CB 0.832 38.849 38.000 0.028 0.000 1.412 7 I HN 0.341 nan 8.210 nan 0.000 0.513 8 Q N 5.275 125.227 119.800 0.253 0.000 2.269 8 Q HA 0.464 4.804 4.340 0.000 0.000 0.263 8 Q C -1.534 174.722 176.000 0.426 0.000 0.983 8 Q CA -0.630 55.381 55.803 0.346 0.000 0.777 8 Q CB 3.043 32.031 28.738 0.417 0.000 1.273 8 Q HN 0.445 nan 8.270 nan 0.000 0.440 9 V N 3.797 123.926 119.914 0.359 0.000 2.427 9 V HA 0.641 4.761 4.120 0.000 0.000 0.286 9 V C -0.770 175.617 176.094 0.489 0.000 1.034 9 V CA -0.494 61.963 62.300 0.262 0.000 0.893 9 V CB 0.113 32.069 31.823 0.222 0.000 0.982 9 V HN 0.735 nan 8.190 nan 0.000 0.452 10 Y N 1.535 121.949 120.300 0.191 0.000 2.750 10 Y HA 0.781 5.332 4.550 0.000 0.000 0.335 10 Y C -0.376 175.577 175.900 0.088 0.000 1.252 10 Y CA -1.288 56.997 58.100 0.308 0.000 1.064 10 Y CB 0.940 39.536 38.460 0.227 0.000 1.321 10 Y HN 0.536 nan 8.280 nan 0.000 0.451 11 S N 0.412 116.352 115.700 0.400 0.000 2.621 11 S HA 0.505 4.975 4.470 0.000 0.000 0.302 11 S C 0.580 175.339 174.600 0.265 0.000 1.093 11 S CA -0.758 57.562 58.200 0.200 0.000 1.017 11 S CB 2.460 65.889 63.200 0.382 0.000 1.077 11 S HN 0.979 nan 8.310 nan 0.000 0.517 12 R N 0.381 120.946 120.500 0.108 0.000 2.066 12 R HA -0.044 4.297 4.340 0.000 0.000 0.232 12 R C 0.077 176.303 176.300 -0.123 0.000 1.131 12 R CA 1.229 57.282 56.100 -0.078 0.000 0.955 12 R CB -0.210 29.879 30.300 -0.353 0.000 0.851 12 R HN 0.753 nan 8.270 nan 0.000 0.432 13 H N -0.525 118.661 119.070 0.194 0.000 2.595 13 H HA 0.341 4.897 4.556 0.000 0.000 0.346 13 H C -2.270 173.160 175.328 0.170 0.000 1.181 13 H CA -2.927 53.210 56.048 0.148 0.000 1.242 13 H CB 0.865 30.699 29.762 0.120 0.000 1.652 13 H HN 0.022 nan 8.280 nan 0.000 0.548 14 P HA 0.018 nan 4.420 nan 0.000 0.263 14 P C -0.528 176.897 177.300 0.207 0.000 1.195 14 P CA -0.028 63.194 63.100 0.203 0.000 0.762 14 P CB 0.228 32.007 31.700 0.132 0.000 0.799 15 A N 4.306 127.285 122.820 0.265 0.000 2.507 15 A HA -0.032 4.288 4.320 0.000 0.000 0.281 15 A C 0.305 177.974 177.584 0.142 0.000 1.154 15 A CA 0.464 52.668 52.037 0.279 0.000 0.828 15 A CB -0.786 18.511 19.000 0.495 0.000 1.069 15 A HN 0.500 nan 8.150 nan 0.000 0.522 16 E N 2.987 123.233 120.200 0.077 0.000 2.102 16 E HA 0.135 4.485 4.350 0.000 0.000 0.263 16 E C -0.736 175.866 176.600 0.004 0.000 0.894 16 E CA -0.926 55.496 56.400 0.037 0.000 0.746 16 E CB 0.705 30.418 29.700 0.023 0.000 1.129 16 E HN 0.705 nan 8.360 nan 0.000 0.416 17 N N 1.313 120.025 118.700 0.020 0.000 2.225 17 N HA -0.079 4.661 4.740 0.000 0.000 0.257 17 N C 1.200 176.701 175.510 -0.015 0.000 1.252 17 N CA 1.542 54.598 53.050 0.010 0.000 0.833 17 N CB 0.442 38.947 38.487 0.030 0.000 1.068 17 N HN 0.879 nan 8.380 nan 0.000 0.468 18 G N -1.338 107.442 108.800 -0.032 0.000 2.212 18 G HA2 -0.290 3.671 3.960 0.000 0.000 0.266 18 G HA3 -0.290 3.671 3.960 0.000 0.000 0.266 18 G C 0.234 175.100 174.900 -0.056 0.000 0.978 18 G CA 1.004 46.083 45.100 -0.035 0.000 0.632 18 G HN 0.928 nan 8.290 nan 0.000 0.537 19 K N 0.735 121.090 120.400 -0.075 0.000 2.206 19 K HA 0.825 5.145 4.320 0.000 0.000 0.264 19 K C 0.479 177.000 176.600 -0.131 0.000 0.967 19 K CA 0.312 56.553 56.287 -0.077 0.000 0.844 19 K CB 1.079 33.551 32.500 -0.046 0.000 1.099 19 K HN 0.953 nan 8.250 nan 0.000 0.441 20 S N 2.308 117.942 115.700 -0.111 0.000 2.546 20 S HA 0.201 4.671 4.470 0.000 0.000 0.290 20 S C 0.178 174.723 174.600 -0.091 0.000 1.290 20 S CA -0.286 57.829 58.200 -0.143 0.000 1.069 20 S CB 0.009 63.151 63.200 -0.098 0.000 0.846 20 S HN 0.845 nan 8.310 nan 0.000 0.495 21 N N 0.376 118.974 118.700 -0.169 0.000 3.344 21 N HA 0.567 5.307 4.740 0.000 0.000 0.296 21 N C -2.074 173.434 175.510 -0.003 0.000 1.571 21 N CA -0.816 52.273 53.050 0.065 0.000 0.844 21 N CB 0.643 39.136 38.487 0.011 0.000 1.718 21 N HN 0.376 nan 8.380 nan 0.000 0.589 22 F N 0.518 120.595 119.950 0.212 0.000 2.540 22 F HA 0.512 5.039 4.527 0.000 0.000 0.317 22 F C -0.358 175.413 175.800 -0.048 0.000 1.104 22 F CA -0.769 57.316 58.000 0.141 0.000 0.913 22 F CB 1.611 40.623 39.000 0.021 0.000 1.170 22 F HN 0.231 nan 8.300 nan 0.000 0.450 23 L N 4.608 125.648 121.223 -0.304 0.000 2.260 23 L HA 0.484 4.825 4.340 0.000 0.000 0.289 23 L C -0.840 175.791 176.870 -0.398 0.000 1.057 23 L CA -0.223 54.117 54.840 -0.834 0.000 0.811 23 L CB -0.045 41.125 42.059 -1.481 0.000 1.184 23 L HN 0.441 nan 8.230 nan 0.000 0.429 24 N N 3.674 122.088 118.700 -0.477 0.000 2.405 24 N HA 0.475 5.215 4.740 0.000 0.000 0.299 24 N C -1.282 173.951 175.510 -0.461 0.000 1.075 24 N CA -0.309 52.453 53.050 -0.481 0.000 0.884 24 N CB 1.763 39.721 38.487 -0.883 0.000 1.194 24 N HN 0.613 nan 8.380 nan 0.000 0.491 25 c N 2.950 121.471 118.600 -0.132 0.000 2.482 25 c HA 0.605 5.176 4.570 0.000 0.000 0.317 25 c C -1.501 172.739 174.090 0.250 0.000 1.197 25 c CA -0.655 55.692 56.329 0.029 0.000 1.432 25 c CB -0.503 42.024 42.510 0.029 0.000 2.062 25 c HN 0.720 nan 8.230 nan 0.000 0.471 26 Y N 5.613 126.021 120.300 0.180 0.000 2.373 26 Y HA 0.651 5.201 4.550 0.000 0.000 0.336 26 Y C -0.568 175.476 175.900 0.241 0.000 0.979 26 Y CA -0.659 57.605 58.100 0.273 0.000 1.080 26 Y CB 1.766 40.451 38.460 0.375 0.000 1.190 26 Y HN 0.727 nan 8.280 nan 0.000 0.446 27 V N 2.917 122.776 119.914 -0.090 0.000 2.604 27 V HA 0.990 5.111 4.120 0.000 0.000 0.305 27 V C -0.617 175.480 176.094 0.006 0.000 1.043 27 V CA -0.169 62.080 62.300 -0.085 0.000 0.888 27 V CB 1.044 32.733 31.823 -0.223 0.000 0.995 27 V HN 0.932 nan 8.190 nan 0.000 0.429 28 S N 1.402 117.201 115.700 0.164 0.000 2.688 28 S HA 0.816 5.287 4.470 0.000 0.000 0.275 28 S C 0.705 175.540 174.600 0.392 0.000 1.175 28 S CA 0.088 58.472 58.200 0.308 0.000 0.818 28 S CB 1.004 64.209 63.200 0.008 0.000 1.157 28 S HN 2.705 nan 8.310 nan 0.000 0.482 29 G N 0.479 109.418 108.800 0.231 0.000 2.258 29 G HA2 -0.199 3.761 3.960 0.000 0.000 0.274 29 G HA3 -0.199 3.761 3.960 0.000 0.000 0.274 29 G C -0.201 174.830 174.900 0.218 0.000 1.021 29 G CA 0.931 46.128 45.100 0.162 0.000 0.798 29 G HN 1.583 nan 8.290 nan 0.000 0.507 30 F N -1.530 118.476 119.950 0.094 0.000 2.450 30 F HA 0.915 5.442 4.527 0.000 0.000 0.328 30 F C 0.153 176.151 175.800 0.330 0.000 1.068 30 F CA -2.415 55.638 58.000 0.089 0.000 1.007 30 F CB 1.392 40.310 39.000 -0.137 0.000 1.251 30 F HN 0.217 nan 8.300 nan 0.000 0.492 31 H N 0.857 120.199 119.070 0.453 0.000 3.156 31 H HA 0.264 4.820 4.556 0.000 0.000 0.319 31 H C -3.184 172.419 175.328 0.459 0.000 1.067 31 H CA -1.357 54.960 56.048 0.449 0.000 1.417 31 H CB 2.831 32.713 29.762 0.200 0.000 2.050 31 H HN 0.523 nan 8.280 nan 0.000 0.473 32 P HA 0.031 nan 4.420 nan 0.000 0.277 32 P C 0.685 178.059 177.300 0.123 0.000 1.276 32 P CA -0.072 63.033 63.100 0.008 0.000 0.788 32 P CB 0.930 32.629 31.700 -0.001 0.000 1.114 33 S N -1.848 113.648 115.700 -0.340 0.000 2.453 33 S HA -0.089 4.381 4.470 0.000 0.000 0.231 33 S C 0.382 174.956 174.600 -0.043 0.000 1.005 33 S CA 0.489 58.410 58.200 -0.464 0.000 0.949 33 S CB -1.149 61.326 63.200 -1.208 0.000 0.774 33 S HN 0.383 nan 8.310 nan 0.000 0.510 34 D N 1.488 121.841 120.400 -0.079 0.000 2.389 34 D HA 0.432 5.072 4.640 0.000 0.000 0.263 34 D C -0.637 175.669 176.300 0.009 0.000 1.255 34 D CA 0.670 54.635 54.000 -0.058 0.000 0.914 34 D CB 0.216 40.953 40.800 -0.104 0.000 1.116 34 D HN 0.399 nan 8.370 nan 0.000 0.502 35 I N 1.708 122.301 120.570 0.037 0.000 2.692 35 I HA 0.221 4.391 4.170 0.000 0.000 0.293 35 I C -1.241 174.842 176.117 -0.057 0.000 1.200 35 I CA -0.742 60.567 61.300 0.016 0.000 1.036 35 I CB 1.751 39.727 38.000 -0.040 0.000 1.258 35 I HN 0.156 nan 8.210 nan 0.000 0.421 36 E N 6.334 126.476 120.200 -0.097 0.000 2.151 36 E HA 0.598 4.948 4.350 0.000 0.000 0.275 36 E C -1.770 174.687 176.600 -0.238 0.000 0.936 36 E CA -0.634 55.683 56.400 -0.138 0.000 0.777 36 E CB 1.886 31.526 29.700 -0.100 0.000 1.108 36 E HN 0.407 nan 8.360 nan 0.000 0.401 37 V N 5.016 124.685 119.914 -0.409 0.000 2.524 37 V HA 0.297 4.418 4.120 0.000 0.000 0.297 37 V C -0.920 174.835 176.094 -0.565 0.000 1.035 37 V CA -0.958 60.984 62.300 -0.597 0.000 0.867 37 V CB 1.815 32.983 31.823 -1.092 0.000 1.004 37 V HN 0.669 nan 8.190 nan 0.000 0.426 38 D N 4.420 124.630 120.400 -0.316 0.000 2.362 38 D HA 0.571 5.211 4.640 0.000 0.000 0.247 38 D C -0.541 175.668 176.300 -0.151 0.000 1.050 38 D CA -0.327 53.553 54.000 -0.201 0.000 0.839 38 D CB 3.017 43.744 40.800 -0.120 0.000 1.283 38 D HN 0.305 nan 8.370 nan 0.000 0.477 39 L N 2.056 123.215 121.223 -0.107 0.000 2.289 39 L HA 0.453 4.794 4.340 0.000 0.000 0.285 39 L C -0.221 176.628 176.870 -0.035 0.000 1.049 39 L CA -0.610 54.184 54.840 -0.077 0.000 0.804 39 L CB 0.876 42.882 42.059 -0.088 0.000 1.195 39 L HN 0.132 nan 8.230 nan 0.000 0.428 40 L N 3.689 124.908 121.223 -0.006 0.000 2.333 40 L HA 0.563 4.904 4.340 0.000 0.000 0.269 40 L C -0.351 176.531 176.870 0.020 0.000 1.010 40 L CA -0.760 54.082 54.840 0.003 0.000 0.818 40 L CB 2.059 44.111 42.059 -0.011 0.000 1.306 40 L HN 0.477 nan 8.230 nan 0.000 0.430 41 K N 2.485 122.860 120.400 -0.042 0.000 2.572 41 K HA 0.293 4.613 4.320 0.000 0.000 0.244 41 K C -0.488 176.013 176.600 -0.165 0.000 0.965 41 K CA -0.364 55.805 56.287 -0.197 0.000 0.943 41 K CB 0.428 32.854 32.500 -0.122 0.000 1.154 41 K HN 0.688 nan 8.250 nan 0.000 0.447 42 N N 2.904 121.498 118.700 -0.178 0.000 2.782 42 N HA -0.204 4.536 4.740 0.000 0.000 0.251 42 N C 0.554 176.030 175.510 -0.057 0.000 1.101 42 N CA 1.505 54.493 53.050 -0.105 0.000 0.764 42 N CB -1.197 37.230 38.487 -0.100 0.000 1.122 42 N HN 1.052 nan 8.380 nan 0.000 0.561 43 G N -2.008 106.764 108.800 -0.047 0.000 2.279 43 G HA2 -0.215 3.746 3.960 0.000 0.000 0.223 43 G HA3 -0.215 3.746 3.960 0.000 0.000 0.223 43 G C 0.025 174.908 174.900 -0.028 0.000 1.015 43 G CA 1.098 46.181 45.100 -0.029 0.000 0.621 43 G HN 1.018 nan 8.290 nan 0.000 0.506 44 E N 1.482 121.663 120.200 -0.033 0.000 2.316 44 E HA 0.652 5.002 4.350 0.000 0.000 0.275 44 E C 0.437 177.025 176.600 -0.021 0.000 1.029 44 E CA 0.037 56.422 56.400 -0.025 0.000 0.871 44 E CB 0.396 nan 29.700 nan 0.000 1.022 44 E HN 0.683 nan 8.360 nan 0.000 0.418 45 R N 1.954 122.443 120.500 -0.019 0.000 2.489 45 R HA 0.202 4.542 4.340 0.000 0.000 0.287 45 R C -0.172 176.122 176.300 -0.009 0.000 1.053 45 R CA -0.129 55.959 56.100 -0.019 0.000 1.036 45 R CB 0.068 30.354 30.300 -0.023 0.000 0.966 45 R HN 0.673 nan 8.270 nan 0.000 0.432 46 I N 3.999 124.566 120.570 -0.005 0.000 2.416 46 I HA 0.035 4.205 4.170 0.000 0.000 0.288 46 I C 1.854 177.972 176.117 0.001 0.000 1.051 46 I CA 0.157 61.461 61.300 0.007 0.000 1.375 46 I CB 1.469 39.476 38.000 0.012 0.000 1.407 46 I HN 0.838 nan 8.210 nan 0.000 0.516 47 E N 7.040 127.243 120.200 0.005 0.000 1.997 47 E HA -0.153 4.197 4.350 0.000 0.000 0.201 47 E C 0.975 177.578 176.600 0.004 0.000 1.011 47 E CA 1.265 57.667 56.400 0.004 0.000 0.847 47 E CB -0.342 nan 29.700 nan 0.000 0.787 47 E HN 0.667 nan 8.360 nan 0.000 0.472 48 K N 0.858 121.259 120.400 0.001 0.000 2.155 48 K HA 0.386 4.706 4.320 0.000 0.000 0.240 48 K C -0.970 175.618 176.600 -0.020 0.000 1.193 48 K CA -0.281 56.002 56.287 -0.007 0.000 1.104 48 K CB 0.527 33.022 32.500 -0.008 0.000 1.558 48 K HN 0.179 nan 8.250 nan 0.000 0.313 49 V N 2.664 122.575 119.914 -0.004 0.000 2.383 49 V HA 0.133 4.254 4.120 0.000 0.000 0.275 49 V C 0.493 176.566 176.094 -0.035 0.000 1.036 49 V CA -0.674 61.625 62.300 -0.002 0.000 0.889 49 V CB 1.095 32.962 31.823 0.073 0.000 0.985 49 V HN 0.550 nan 8.190 nan 0.000 0.459 50 E N 3.399 123.443 120.200 -0.260 0.000 2.330 50 E HA 0.690 5.040 4.350 0.000 0.000 0.256 50 E C -0.931 175.403 176.600 -0.444 0.000 1.146 50 E CA -0.630 55.490 56.400 -0.468 0.000 0.945 50 E CB 1.601 30.820 29.700 -0.801 0.000 1.182 50 E HN 0.989 nan 8.360 nan 0.000 0.480 51 H N -2.935 115.849 119.070 -0.477 0.000 3.003 51 H HA 0.317 4.874 4.556 0.001 0.000 0.327 51 H C -1.013 174.236 175.328 -0.131 0.000 1.353 51 H CA -0.947 54.832 56.048 -0.448 0.000 1.142 51 H CB 0.488 29.581 29.762 -1.116 0.000 1.864 51 H HN 0.433 nan 8.280 nan 0.000 0.529 52 S N 0.211 115.990 115.700 0.132 0.000 2.634 52 S HA 0.239 4.710 4.470 0.000 0.000 0.261 52 S C -0.438 174.245 174.600 0.139 0.000 1.271 52 S CA -0.748 57.539 58.200 0.145 0.000 0.985 52 S CB 0.538 63.852 63.200 0.190 0.000 0.968 52 S HN 0.638 nan 8.310 nan 0.000 0.568 53 D N 1.085 121.532 120.400 0.079 0.000 2.277 53 D HA 0.268 4.908 4.640 0.000 0.000 0.249 53 D C 0.027 176.345 176.300 0.030 0.000 1.134 53 D CA -0.410 53.624 54.000 0.056 0.000 0.863 53 D CB 0.824 41.638 40.800 0.022 0.000 1.143 53 D HN 0.511 nan 8.370 nan 0.000 0.458 54 L N 2.361 123.601 121.223 0.029 0.000 2.653 54 L HA 0.005 4.345 4.340 0.000 0.000 0.288 54 L C 0.255 177.100 176.870 -0.041 0.000 1.243 54 L CA 1.202 56.033 54.840 -0.014 0.000 0.906 54 L CB 0.137 42.177 42.059 -0.032 0.000 1.154 54 L HN 0.317 nan 8.230 nan 0.000 0.498 55 S N 3.293 118.884 115.700 -0.181 0.000 2.819 55 S HA 0.884 5.354 4.470 0.000 0.000 0.299 55 S C -1.286 173.132 174.600 -0.303 0.000 1.192 55 S CA -0.262 57.747 58.200 -0.319 0.000 0.847 55 S CB 0.864 63.762 63.200 -0.504 0.000 1.224 55 S HN 0.612 nan 8.310 nan 0.000 0.537 56 F N -0.576 119.204 119.950 -0.284 0.000 2.686 56 F HA 0.817 5.344 4.527 0.000 0.000 0.311 56 F C -0.352 175.477 175.800 0.048 0.000 1.128 56 F CA -0.939 56.946 58.000 -0.192 0.000 0.946 56 F CB 0.866 39.717 39.000 -0.248 0.000 1.336 56 F HN 0.383 nan 8.300 nan 0.000 0.457 57 S N -0.331 115.543 115.700 0.291 0.000 2.707 57 S HA 0.517 4.987 4.470 0.000 0.000 0.276 57 S C 1.270 175.857 174.600 -0.022 0.000 1.179 57 S CA -0.253 58.037 58.200 0.150 0.000 0.992 57 S CB 1.282 64.554 63.200 0.120 0.000 1.030 57 S HN 1.034 nan 8.310 nan 0.000 0.554 58 K N 0.892 121.219 120.400 -0.122 0.000 2.228 58 K HA -0.190 4.130 4.320 0.000 0.000 0.205 58 K C 0.939 177.264 176.600 -0.458 0.000 1.045 58 K CA 2.067 58.185 56.287 -0.283 0.000 0.931 58 K CB -1.237 nan 32.500 nan 0.000 0.727 58 K HN 0.833 nan 8.250 nan 0.000 0.458 59 D N -3.293 116.933 120.400 -0.290 0.000 2.342 59 D HA 0.028 4.668 4.640 0.000 0.000 0.221 59 D C 0.070 176.275 176.300 -0.158 0.000 1.101 59 D CA -0.140 53.713 54.000 -0.245 0.000 0.837 59 D CB -0.745 40.006 40.800 -0.082 0.000 0.938 59 D HN 0.695 nan 8.370 nan 0.000 0.508 60 W N 0.382 121.630 121.300 -0.086 0.000 2.062 60 W HA -0.276 4.384 4.660 0.000 0.000 0.257 60 W C 0.168 176.410 176.519 -0.461 0.000 1.024 60 W CA 0.398 57.566 57.345 -0.296 0.000 0.471 60 W CB -2.548 26.703 29.460 -0.349 0.000 2.039 60 W HN 0.046 nan 8.180 nan 0.000 1.321 61 S N 0.471 116.086 115.700 -0.141 0.000 2.603 61 S HA 0.639 5.109 4.470 0.000 0.000 0.268 61 S C -0.289 174.033 174.600 -0.464 0.000 1.317 61 S CA -0.638 57.400 58.200 -0.269 0.000 1.012 61 S CB 1.038 64.204 63.200 -0.058 0.000 0.926 61 S HN 0.035 nan 8.310 nan 0.000 0.539 62 F N 0.753 120.504 119.950 -0.331 0.000 2.403 62 F HA 0.611 5.138 4.527 0.000 0.000 0.326 62 F C -0.031 175.422 175.800 -0.578 0.000 1.081 62 F CA -0.911 56.743 58.000 -0.576 0.000 1.041 62 F CB 0.902 39.322 39.000 -0.966 0.000 1.234 62 F HN 0.708 nan 8.300 nan 0.000 0.503 63 Y N -0.148 120.128 120.300 -0.041 0.000 2.479 63 Y HA 0.805 5.355 4.550 0.000 0.000 0.338 63 Y C -2.117 173.880 175.900 0.162 0.000 1.055 63 Y CA -1.801 56.332 58.100 0.055 0.000 1.023 63 Y CB 0.859 39.298 38.460 -0.034 0.000 1.287 63 Y HN 0.497 nan 8.280 nan 0.000 0.447 64 L N 4.318 125.752 121.223 0.351 0.000 2.409 64 L HA 0.639 4.979 4.340 0.000 0.000 0.262 64 L C -1.617 175.455 176.870 0.336 0.000 0.992 64 L CA -1.226 53.794 54.840 0.299 0.000 0.817 64 L CB 2.584 44.822 42.059 0.298 0.000 1.350 64 L HN 0.742 nan 8.230 nan 0.000 0.411 65 L N 2.080 123.492 121.223 0.316 0.000 2.372 65 L HA 0.507 4.847 4.340 0.000 0.000 0.274 65 L C -1.535 175.493 176.870 0.263 0.000 0.988 65 L CA -0.018 55.058 54.840 0.393 0.000 0.833 65 L CB 1.099 43.403 42.059 0.408 0.000 1.236 65 L HN 0.260 nan 8.230 nan 0.000 0.410 66 Y N 5.636 126.090 120.300 0.258 0.000 2.328 66 Y HA 0.577 5.128 4.550 0.001 0.000 0.337 66 Y C -0.496 175.520 175.900 0.193 0.000 1.008 66 Y CA -0.061 58.150 58.100 0.186 0.000 1.129 66 Y CB 1.106 39.603 38.460 0.063 0.000 1.185 66 Y HN 0.598 nan 8.280 nan 0.000 0.476 67 Y N -0.330 120.036 120.300 0.110 0.000 2.581 67 Y HA 0.857 5.407 4.550 0.000 0.000 0.345 67 Y C -0.735 175.223 175.900 0.097 0.000 1.036 67 Y CA -1.521 56.611 58.100 0.054 0.000 1.042 67 Y CB 1.944 40.417 38.460 0.023 0.000 1.289 67 Y HN 0.475 nan 8.280 nan 0.000 0.471 68 T N 0.839 115.530 114.554 0.228 0.000 3.012 68 T HA 0.279 4.629 4.350 0.000 0.000 0.330 68 T C -1.494 173.241 174.700 0.059 0.000 1.321 68 T CA -0.760 61.405 62.100 0.108 0.000 1.067 68 T CB 1.220 70.065 68.868 -0.039 0.000 1.235 68 T HN 0.826 nan 8.240 nan 0.000 0.479 69 E N 2.208 122.337 120.200 -0.119 0.000 2.404 69 E HA 0.527 4.878 4.350 0.000 0.000 0.261 69 E C -0.676 175.840 176.600 -0.140 0.000 1.074 69 E CA -0.180 55.892 56.400 -0.547 0.000 0.917 69 E CB 0.616 30.011 29.700 -0.509 0.000 0.965 69 E HN 0.492 nan 8.360 nan 0.000 0.433 70 F N -1.949 117.733 119.950 -0.445 0.000 2.725 70 F HA 0.238 4.765 4.527 0.000 0.000 0.311 70 F C -1.587 174.057 175.800 -0.260 0.000 1.121 70 F CA -0.976 56.830 58.000 -0.323 0.000 0.978 70 F CB 0.825 39.547 39.000 -0.465 0.000 1.274 70 F HN 0.110 nan 8.300 nan 0.000 0.440 71 T N 5.098 119.434 114.554 -0.364 0.000 2.801 71 T HA 0.514 4.865 4.350 0.000 0.000 0.306 71 T C -2.706 171.735 174.700 -0.433 0.000 1.020 71 T CA -1.145 60.714 62.100 -0.401 0.000 0.948 71 T CB 0.986 69.763 68.868 -0.152 0.000 0.962 71 T HN 0.374 nan 8.240 nan 0.000 0.465 72 P HA 0.309 nan 4.420 nan 0.000 0.269 72 P C -0.371 176.954 177.300 0.042 0.000 1.209 72 P CA -0.124 62.809 63.100 -0.278 0.000 0.776 72 P CB 0.585 32.181 31.700 -0.174 0.000 0.876 73 T N 0.143 114.834 114.554 0.229 0.000 2.900 73 T HA 0.420 4.770 4.350 0.000 0.000 0.303 73 T C 1.232 176.033 174.700 0.168 0.000 1.142 73 T CA -0.132 62.062 62.100 0.156 0.000 1.007 73 T CB 1.548 70.500 68.868 0.139 0.000 1.156 73 T HN 0.300 nan 8.240 nan 0.000 0.490 74 E N 1.545 121.806 120.200 0.102 0.000 2.153 74 E HA -0.159 4.192 4.350 0.000 0.000 0.194 74 E C 1.725 178.373 176.600 0.081 0.000 0.988 74 E CA 1.678 58.126 56.400 0.081 0.000 0.811 74 E CB -0.546 nan 29.700 nan 0.000 0.746 74 E HN 0.689 nan 8.360 nan 0.000 0.466 75 K N -0.342 120.103 120.400 0.076 0.000 2.356 75 K HA 0.062 4.382 4.320 0.000 0.000 0.195 75 K C -0.381 176.250 176.600 0.051 0.000 1.037 75 K CA 0.190 56.510 56.287 0.055 0.000 1.014 75 K CB 0.342 32.864 32.500 0.035 0.000 0.815 75 K HN 0.172 nan 8.250 nan 0.000 0.507 76 D N 2.977 123.426 120.400 0.082 0.000 2.225 76 D HA 0.156 4.797 4.640 0.000 0.000 0.248 76 D C -0.718 175.574 176.300 -0.013 0.000 1.096 76 D CA -0.008 53.987 54.000 -0.009 0.000 0.863 76 D CB 1.362 42.145 40.800 -0.027 0.000 1.156 76 D HN 0.118 nan 8.370 nan 0.000 0.450 77 E N 1.877 121.996 120.200 -0.136 0.000 2.134 77 E HA 0.270 4.620 4.350 0.000 0.000 0.278 77 E C -0.723 175.762 176.600 -0.191 0.000 0.959 77 E CA -0.552 55.832 56.400 -0.027 0.000 0.783 77 E CB 1.111 30.814 29.700 0.004 0.000 1.095 77 E HN 0.333 nan 8.360 nan 0.000 0.399 78 Y N 1.119 121.571 120.300 0.253 0.000 2.446 78 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 78 Y C 0.340 176.318 175.900 0.130 0.000 1.055 78 Y CA -0.628 57.551 58.100 0.131 0.000 1.101 78 Y CB 1.946 40.407 38.460 0.001 0.000 1.221 78 Y HN 0.591 nan 8.280 nan 0.000 0.460 79 A N 0.538 123.467 122.820 0.181 0.000 2.567 79 A HA 0.754 5.074 4.320 0.000 0.000 0.289 79 A C -1.807 175.802 177.584 0.040 0.000 1.177 79 A CA -0.710 51.396 52.037 0.116 0.000 0.694 79 A CB 1.326 20.370 19.000 0.073 0.000 1.292 79 A HN 0.797 nan 8.150 nan 0.000 0.425 80 c N 0.607 119.221 118.600 0.022 0.000 2.522 80 c HA 0.713 5.284 4.570 0.000 0.000 0.344 80 c C -0.227 173.836 174.090 -0.044 0.000 1.104 80 c CA -0.473 55.837 56.329 -0.030 0.000 1.317 80 c CB -0.150 42.344 42.510 -0.026 0.000 1.896 80 c HN 0.865 nan 8.230 nan 0.000 0.443 81 R N 4.803 125.258 120.500 -0.075 0.000 2.221 81 R HA 0.732 5.073 4.340 0.000 0.000 0.327 81 R C -1.229 174.998 176.300 -0.122 0.000 1.033 81 R CA -0.161 55.893 56.100 -0.077 0.000 0.887 81 R CB 0.952 31.212 30.300 -0.067 0.000 1.057 81 R HN 0.639 nan 8.270 nan 0.000 0.455 82 V N 4.386 124.237 119.914 -0.106 0.000 2.680 82 V HA 0.416 4.537 4.120 0.000 0.000 0.309 82 V C -0.653 175.385 176.094 -0.093 0.000 1.052 82 V CA -0.887 61.332 62.300 -0.136 0.000 0.908 82 V CB 2.010 33.745 31.823 -0.147 0.000 1.001 82 V HN 0.784 nan 8.190 nan 0.000 0.431 83 N N 2.041 120.687 118.700 -0.089 0.000 2.235 83 N HA 0.550 5.290 4.740 0.000 0.000 0.293 83 N C -1.440 174.083 175.510 0.021 0.000 1.083 83 N CA -0.457 52.571 53.050 -0.036 0.000 0.801 83 N CB 1.841 40.301 38.487 -0.045 0.000 1.559 83 N HN 0.887 nan 8.380 nan 0.000 0.472 84 H N 1.083 120.106 119.070 -0.078 0.000 3.037 84 H HA 0.156 4.713 4.556 0.000 0.000 0.336 84 H C 0.525 175.844 175.328 -0.015 0.000 1.323 84 H CA -0.351 55.665 56.048 -0.055 0.000 1.159 84 H CB 1.327 31.044 29.762 -0.076 0.000 1.882 84 H HN 0.260 nan 8.280 nan 0.000 0.535 85 V N 0.962 120.729 119.914 -0.245 0.000 2.828 85 V HA -0.174 3.946 4.120 0.000 0.000 0.260 85 V C 1.797 177.933 176.094 0.069 0.000 1.101 85 V CA 2.269 64.517 62.300 -0.087 0.000 1.123 85 V CB -1.562 30.175 31.823 -0.143 0.000 0.704 85 V HN 0.766 nan 8.190 nan 0.000 0.493 86 T N -1.180 113.525 114.554 0.252 0.000 3.067 86 T HA 0.262 4.612 4.350 0.000 0.000 0.261 86 T C 0.632 175.403 174.700 0.119 0.000 1.110 86 T CA 0.259 62.481 62.100 0.203 0.000 1.113 86 T CB -0.482 68.537 68.868 0.252 0.000 0.917 86 T HN 0.464 nan 8.240 nan 0.000 0.499 87 L N 2.818 124.107 121.223 0.110 0.000 2.264 87 L HA 0.365 4.705 4.340 0.000 0.000 0.289 87 L C 1.458 178.349 176.870 0.035 0.000 1.044 87 L CA -0.684 54.191 54.840 0.058 0.000 0.807 87 L CB 1.390 43.477 42.059 0.047 0.000 1.192 87 L HN 0.154 nan 8.230 nan 0.000 0.425 88 S N 1.641 117.357 115.700 0.026 0.000 2.474 88 S HA -0.072 4.399 4.470 0.000 0.000 0.235 88 S C 0.413 175.018 174.600 0.009 0.000 0.997 88 S CA 0.215 58.424 58.200 0.016 0.000 0.949 88 S CB -0.311 62.899 63.200 0.015 0.000 0.766 88 S HN 0.767 nan 8.310 nan 0.000 0.517 89 Q N -0.857 118.948 119.800 0.008 0.000 2.522 89 Q HA 0.572 4.913 4.340 0.000 0.000 0.285 89 Q C -3.615 172.383 176.000 -0.002 0.000 0.982 89 Q CA -2.398 53.406 55.803 0.001 0.000 0.805 89 Q CB 0.562 29.301 28.738 0.001 0.000 1.457 89 Q HN -0.086 nan 8.270 nan 0.000 0.394 90 P HA 0.071 nan 4.420 nan 0.000 0.267 90 P C -1.158 176.131 177.300 -0.017 0.000 1.209 90 P CA -0.163 62.925 63.100 -0.020 0.000 0.763 90 P CB 0.472 32.155 31.700 -0.027 0.000 0.816 91 K N 4.670 125.056 120.400 -0.022 0.000 2.349 91 K HA 0.235 4.556 4.320 0.000 0.000 0.288 91 K C -0.425 176.164 176.600 -0.017 0.000 1.058 91 K CA 0.135 56.413 56.287 -0.016 0.000 0.953 91 K CB -0.066 32.422 32.500 -0.020 0.000 0.997 91 K HN 0.330 nan 8.250 nan 0.000 0.477 92 I N 5.579 126.147 120.570 -0.004 0.000 2.354 92 I HA 0.277 4.448 4.170 0.000 0.000 0.292 92 I C -0.636 175.495 176.117 0.023 0.000 0.989 92 I CA -0.979 60.323 61.300 0.004 0.000 1.188 92 I CB 1.524 39.528 38.000 0.007 0.000 1.342 92 I HN 0.282 nan 8.210 nan 0.000 0.457 93 V N 7.081 127.016 119.914 0.036 0.000 2.444 93 V HA 0.318 4.439 4.120 0.000 0.000 0.294 93 V C 0.208 176.363 176.094 0.102 0.000 1.022 93 V CA -0.952 61.388 62.300 0.067 0.000 0.850 93 V CB 2.029 33.897 31.823 0.075 0.000 0.992 93 V HN 0.651 nan 8.190 nan 0.000 0.426 94 K N 2.934 123.403 120.400 0.114 0.000 2.154 94 K HA 0.269 4.589 4.320 0.000 0.000 0.264 94 K C -0.727 176.023 176.600 0.250 0.000 1.008 94 K CA -0.514 55.871 56.287 0.163 0.000 0.937 94 K CB 1.420 33.992 32.500 0.120 0.000 1.002 94 K HN 0.654 nan 8.250 nan 0.000 0.469 95 W N 3.342 124.703 121.300 0.101 0.000 2.322 95 W HA 0.112 4.773 4.660 0.001 0.000 0.307 95 W C -0.730 175.867 176.519 0.129 0.000 1.220 95 W CA -0.273 57.146 57.345 0.123 0.000 1.210 95 W CB 0.544 30.094 29.460 0.151 0.000 1.223 95 W HN 0.429 nan 8.180 nan 0.000 0.511 96 D N 5.269 125.488 120.400 -0.302 0.000 2.481 96 D HA 0.175 4.816 4.640 0.000 0.000 0.246 96 D C 1.235 177.118 176.300 -0.695 0.000 1.109 96 D CA -0.628 53.113 54.000 -0.432 0.000 0.845 96 D CB 1.217 41.924 40.800 -0.154 0.000 1.160 96 D HN 0.633 nan 8.370 nan 0.000 0.534 97 R N 1.979 121.912 120.500 -0.946 0.000 2.397 97 R HA -0.026 4.315 4.340 0.000 0.000 0.213 97 R C -0.362 175.811 176.300 -0.212 0.000 1.102 97 R CA 0.821 56.526 56.100 -0.658 0.000 1.040 97 R CB 0.030 29.975 30.300 -0.592 0.000 0.844 97 R HN 0.185 nan 8.270 nan 0.000 0.478 98 D N -0.061 120.236 120.400 -0.173 0.000 2.395 98 D HA 0.219 4.859 4.640 0.000 0.000 0.213 98 D C 0.328 176.609 176.300 -0.032 0.000 1.110 98 D CA 0.312 54.269 54.000 -0.072 0.000 0.835 98 D CB 0.403 41.161 40.800 -0.068 0.000 0.965 98 D HN 0.259 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.591 119.600 -0.015 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.320 55.300 0.033 0.000 0.988 99 M CB 0.000 32.625 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411