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 1kbg_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.152 176.117 0.058 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 1.838 121.695 119.800 0.095 0.000 2.316 2 Q HA 0.566 4.906 4.340 0.000 0.000 0.264 2 Q C -1.589 174.511 176.000 0.167 0.000 0.987 2 Q CA -0.671 55.234 55.803 0.170 0.000 0.852 2 Q CB 1.927 30.751 28.738 0.143 0.000 1.287 2 Q HN 0.352 nan 8.270 nan 0.000 0.448 3 K N 2.481 123.023 120.400 0.238 0.000 2.376 3 K HA 0.371 4.691 4.320 0.000 0.000 0.257 3 K C -1.072 175.643 176.600 0.191 0.000 0.939 3 K CA -0.671 55.723 56.287 0.179 0.000 0.809 3 K CB 2.024 34.614 32.500 0.150 0.000 1.121 3 K HN 0.554 nan 8.250 nan 0.000 0.425 4 T N 4.721 119.352 114.554 0.128 0.000 2.884 4 T HA 0.167 4.517 4.350 0.000 0.000 0.298 4 T C -2.114 172.596 174.700 0.018 0.000 0.998 4 T CA -1.149 61.006 62.100 0.092 0.000 1.124 4 T CB 0.451 69.363 68.868 0.073 0.000 0.931 4 T HN 0.369 nan 8.240 nan 0.000 0.531 5 P HA 0.154 nan 4.420 nan 0.000 0.275 5 P C -0.884 176.368 177.300 -0.080 0.000 1.227 5 P CA -0.614 62.422 63.100 -0.106 0.000 0.781 5 P CB 0.724 32.216 31.700 -0.346 0.000 0.906 6 Q N 2.628 122.384 119.800 -0.075 0.000 2.340 6 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 6 Q C -0.037 175.931 176.000 -0.053 0.000 0.964 6 Q CA -0.460 55.314 55.803 -0.048 0.000 0.900 6 Q CB 1.139 29.853 28.738 -0.041 0.000 1.228 6 Q HN 0.472 nan 8.270 nan 0.000 0.449 7 I N 2.217 122.775 120.570 -0.020 0.000 2.359 7 I HA 0.225 4.395 4.170 0.000 0.000 0.294 7 I C 0.147 176.315 176.117 0.084 0.000 0.987 7 I CA -0.265 61.037 61.300 0.003 0.000 1.225 7 I CB 1.097 39.083 38.000 -0.024 0.000 1.366 7 I HN 0.269 nan 8.210 nan 0.000 0.466 8 Q N 5.394 125.293 119.800 0.165 0.000 2.292 8 Q HA 0.580 4.920 4.340 0.000 0.000 0.270 8 Q C -1.467 174.719 176.000 0.311 0.000 1.024 8 Q CA -0.765 55.209 55.803 0.286 0.000 0.768 8 Q CB 3.128 32.097 28.738 0.386 0.000 1.250 8 Q HN 0.399 nan 8.270 nan 0.000 0.447 9 V N 3.838 123.915 119.914 0.272 0.000 2.357 9 V HA 0.576 4.696 4.120 0.000 0.000 0.284 9 V C -1.034 175.233 176.094 0.289 0.000 1.018 9 V CA -0.687 61.686 62.300 0.121 0.000 0.841 9 V CB -0.005 31.894 31.823 0.127 0.000 0.991 9 V HN 0.695 nan 8.190 nan 0.000 0.437 10 Y N 1.795 122.127 120.300 0.054 0.000 2.609 10 Y HA 0.812 5.362 4.550 0.000 0.000 0.336 10 Y C -0.125 175.744 175.900 -0.052 0.000 1.129 10 Y CA -1.313 56.855 58.100 0.114 0.000 1.040 10 Y CB 1.217 39.742 38.460 0.109 0.000 1.310 10 Y HN 0.532 nan 8.280 nan 0.000 0.460 11 S N 0.714 116.548 115.700 0.223 0.000 2.654 11 S HA 0.470 4.940 4.470 0.000 0.000 0.283 11 S C 0.771 175.476 174.600 0.176 0.000 1.180 11 S CA -0.604 57.664 58.200 0.113 0.000 1.021 11 S CB 2.142 65.530 63.200 0.314 0.000 1.018 11 S HN 0.952 nan 8.310 nan 0.000 0.532 12 R N 1.003 121.551 120.500 0.080 0.000 2.066 12 R HA 0.033 4.373 4.340 0.000 0.000 0.232 12 R C 0.409 176.612 176.300 -0.161 0.000 1.131 12 R CA 1.588 57.655 56.100 -0.054 0.000 0.955 12 R CB -0.595 29.625 30.300 -0.132 0.000 0.851 12 R HN 0.828 nan 8.270 nan 0.000 0.432 13 H N -0.822 118.305 119.070 0.095 0.000 2.651 13 H HA 0.401 4.957 4.556 0.000 0.000 0.353 13 H C -2.221 173.181 175.328 0.123 0.000 1.178 13 H CA -2.567 53.529 56.048 0.080 0.000 1.224 13 H CB 1.275 31.060 29.762 0.038 0.000 1.702 13 H HN 0.011 nan 8.280 nan 0.000 0.550 14 P HA 0.052 nan 4.420 nan 0.000 0.271 14 P C -2.268 175.154 177.300 0.203 0.000 1.216 14 P CA -0.939 62.282 63.100 0.202 0.000 0.771 14 P CB 0.012 31.794 31.700 0.137 0.000 0.864 15 P HA 0.022 nan 4.420 nan 0.000 0.267 15 P C -0.610 176.762 177.300 0.120 0.000 1.200 15 P CA 0.500 63.746 63.100 0.244 0.000 0.772 15 P CB 0.820 32.757 31.700 0.394 0.000 0.855 16 E N 1.825 122.066 120.200 0.069 0.000 2.499 16 E HA 0.100 4.450 4.350 0.000 0.000 0.327 16 E C -0.832 175.774 176.600 0.009 0.000 0.929 16 E CA -0.597 55.820 56.400 0.029 0.000 0.788 16 E CB 0.472 30.172 29.700 0.001 0.000 1.452 16 E HN 0.305 nan 8.360 nan 0.000 0.387 17 N N 2.250 120.969 118.700 0.032 0.000 2.294 17 N HA -0.001 4.739 4.740 0.000 0.000 0.263 17 N C 0.985 176.495 175.510 -0.000 0.000 1.281 17 N CA 1.962 55.029 53.050 0.030 0.000 0.846 17 N CB 1.060 39.574 38.487 0.046 0.000 1.061 17 N HN 0.939 nan 8.380 nan 0.000 0.478 18 G N 1.604 110.393 108.800 -0.017 0.000 2.345 18 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 18 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 18 G C 0.225 175.091 174.900 -0.057 0.000 1.058 18 G CA 0.103 45.186 45.100 -0.027 0.000 0.632 18 G HN 0.626 nan 8.290 nan 0.000 0.508 19 K N 2.121 122.475 120.400 -0.075 0.000 2.234 19 K HA 0.503 4.823 4.320 0.000 0.000 0.282 19 K C -2.351 174.157 176.600 -0.154 0.000 1.039 19 K CA -1.836 54.392 56.287 -0.099 0.000 0.928 19 K CB 1.085 33.528 32.500 -0.096 0.000 1.039 19 K HN 0.077 nan 8.250 nan 0.000 0.470 20 P HA 0.051 nan 4.420 nan 0.000 0.268 20 P C -0.821 176.374 177.300 -0.175 0.000 1.208 20 P CA -0.061 62.943 63.100 -0.161 0.000 0.777 20 P CB 0.599 32.249 31.700 -0.084 0.000 0.875 21 N N 0.959 119.522 118.700 -0.229 0.000 3.364 21 N HA 0.498 5.238 4.740 0.000 0.000 0.294 21 N C -1.770 173.789 175.510 0.082 0.000 1.562 21 N CA -0.461 52.526 53.050 -0.105 0.000 0.862 21 N CB 1.105 39.386 38.487 -0.343 0.000 1.691 21 N HN 0.119 nan 8.380 nan 0.000 0.572 22 I N 1.700 122.410 120.570 0.233 0.000 2.534 22 I HA 0.334 4.504 4.170 0.000 0.000 0.288 22 I C -0.973 175.185 176.117 0.068 0.000 1.077 22 I CA -0.776 60.637 61.300 0.189 0.000 1.051 22 I CB 2.273 40.298 38.000 0.041 0.000 1.234 22 I HN 0.320 nan 8.210 nan 0.000 0.425 23 L N 7.669 128.710 121.223 -0.303 0.000 2.307 23 L HA 0.543 4.883 4.340 0.000 0.000 0.282 23 L C -0.565 175.993 176.870 -0.519 0.000 1.051 23 L CA 0.104 54.447 54.840 -0.828 0.000 0.804 23 L CB 0.869 41.959 42.059 -1.615 0.000 1.197 23 L HN 0.511 nan 8.230 nan 0.000 0.431 24 N N 3.066 121.396 118.700 -0.617 0.000 2.328 24 N HA 0.469 5.209 4.740 0.000 0.000 0.299 24 N C -1.641 173.513 175.510 -0.594 0.000 1.179 24 N CA -0.407 52.279 53.050 -0.607 0.000 0.793 24 N CB 2.100 40.020 38.487 -0.946 0.000 1.366 24 N HN 0.580 nan 8.380 nan 0.000 0.493 25 c N 2.669 121.076 118.600 -0.321 0.000 2.789 25 c HA 0.327 4.897 4.570 0.000 0.000 0.324 25 c C -1.232 172.902 174.090 0.073 0.000 1.042 25 c CA -0.669 55.579 56.329 -0.135 0.000 1.396 25 c CB -1.335 41.107 42.510 -0.113 0.000 1.870 25 c HN 0.664 nan 8.230 nan 0.000 0.470 26 Y N 5.235 125.550 120.300 0.025 0.000 2.383 26 Y HA 0.600 5.150 4.550 0.000 0.000 0.344 26 Y C -0.201 175.762 175.900 0.106 0.000 0.986 26 Y CA -0.299 57.888 58.100 0.145 0.000 1.175 26 Y CB 1.154 39.811 38.460 0.329 0.000 1.152 26 Y HN 0.511 nan 8.280 nan 0.000 0.511 27 V N 6.736 126.633 119.914 -0.029 0.000 2.370 27 V HA 0.522 4.642 4.120 0.000 0.000 0.283 27 V C 0.057 176.027 176.094 -0.206 0.000 1.023 27 V CA -0.341 61.869 62.300 -0.150 0.000 0.857 27 V CB 1.216 32.904 31.823 -0.225 0.000 0.985 27 V HN 0.879 nan 8.190 nan 0.000 0.443 28 T N 0.964 115.358 114.554 -0.268 0.000 2.864 28 T HA 0.539 4.889 4.350 0.000 0.000 0.289 28 T C -0.206 174.301 174.700 -0.323 0.000 1.082 28 T CA -0.651 61.129 62.100 -0.533 0.000 1.009 28 T CB 1.752 70.113 68.868 -0.844 0.000 1.234 28 T HN 0.604 nan 8.240 nan 0.000 0.526 29 Q N -0.114 119.283 119.800 -0.671 0.000 2.457 29 Q HA -0.177 4.163 4.340 0.000 0.000 0.283 29 Q C -0.687 175.290 176.000 -0.038 0.000 1.234 29 Q CA 0.694 56.319 55.803 -0.297 0.000 0.877 29 Q CB -2.263 26.376 28.738 -0.164 0.000 1.250 29 Q HN 0.705 nan 8.270 nan 0.000 0.481 30 F N -2.059 117.813 119.950 -0.130 0.000 2.497 30 F HA 0.886 5.414 4.527 0.001 0.000 0.331 30 F C 0.012 175.941 175.800 0.215 0.000 1.060 30 F CA -1.123 56.820 58.000 -0.095 0.000 0.989 30 F CB 1.475 40.219 39.000 -0.426 0.000 1.245 30 F HN 0.050 nan 8.300 nan 0.000 0.486 31 H N 0.965 120.221 119.070 0.310 0.000 3.139 31 H HA 0.260 4.816 4.556 0.000 0.000 0.325 31 H C -3.188 172.414 175.328 0.458 0.000 1.146 31 H CA -1.306 54.968 56.048 0.377 0.000 1.351 31 H CB 2.816 32.731 29.762 0.255 0.000 2.005 31 H HN 0.551 nan 8.280 nan 0.000 0.517 32 P HA 0.090 nan 4.420 nan 0.000 0.271 32 P C -2.148 175.140 177.300 -0.020 0.000 1.244 32 P CA -0.937 62.109 63.100 -0.090 0.000 0.793 32 P CB 0.797 32.507 31.700 0.017 0.000 0.984 33 P HA -0.169 nan 4.420 nan 0.000 0.220 33 P C 0.799 178.064 177.300 -0.057 0.000 1.148 33 P CA 1.298 63.971 63.100 -0.711 0.000 0.803 33 P CB -0.363 30.624 31.700 -1.189 0.000 0.782 34 H N 0.663 119.691 119.070 -0.071 0.000 3.004 34 H HA 0.272 4.828 4.556 -0.000 0.000 0.316 34 H C -0.328 175.046 175.328 0.077 0.000 1.014 34 H CA 0.393 56.429 56.048 -0.019 0.000 1.454 34 H CB -0.008 29.722 29.762 -0.054 0.000 1.472 34 H HN 0.050 nan 8.280 nan 0.000 0.571 35 I N 4.015 124.343 120.570 -0.403 0.000 2.882 35 I HA 0.140 4.311 4.170 0.000 0.000 0.298 35 I C -1.587 174.308 176.117 -0.371 0.000 1.462 35 I CA -0.614 60.473 61.300 -0.354 0.000 1.000 35 I CB 2.470 40.239 38.000 -0.385 0.000 1.340 35 I HN 0.662 nan 8.210 nan 0.000 0.462 36 E N 6.798 126.820 120.200 -0.296 0.000 2.191 36 E HA 0.557 4.907 4.350 0.000 0.000 0.263 36 E C -1.765 174.730 176.600 -0.175 0.000 0.881 36 E CA -0.599 55.677 56.400 -0.206 0.000 0.757 36 E CB 1.627 31.227 29.700 -0.168 0.000 1.147 36 E HN 0.469 nan 8.360 nan 0.000 0.414 37 I N 3.690 124.172 120.570 -0.146 0.000 2.406 37 I HA 0.265 4.435 4.170 0.000 0.000 0.290 37 I C -0.598 175.456 176.117 -0.104 0.000 0.999 37 I CA -0.776 60.445 61.300 -0.132 0.000 1.124 37 I CB 1.948 39.871 38.000 -0.128 0.000 1.289 37 I HN 0.430 nan 8.210 nan 0.000 0.441 38 Q N 6.604 126.343 119.800 -0.102 0.000 2.321 38 Q HA 0.573 4.913 4.340 0.000 0.000 0.270 38 Q C -1.392 174.549 176.000 -0.098 0.000 1.032 38 Q CA -0.370 55.379 55.803 -0.090 0.000 0.784 38 Q CB 2.118 30.807 28.738 -0.081 0.000 1.264 38 Q HN 0.572 nan 8.270 nan 0.000 0.448 39 M N 4.563 124.108 119.600 -0.092 0.000 2.180 39 M HA 0.462 4.942 4.480 0.000 0.000 0.350 39 M C -1.093 175.165 176.300 -0.070 0.000 1.125 39 M CA -0.576 54.667 55.300 -0.095 0.000 1.031 39 M CB 0.921 33.456 32.600 -0.110 0.000 1.623 39 M HN 0.485 nan 8.290 nan 0.000 0.451 40 L N 3.191 124.372 121.223 -0.070 0.000 2.362 40 L HA 0.586 4.926 4.340 0.000 0.000 0.271 40 L C -0.329 176.504 176.870 -0.063 0.000 1.002 40 L CA -0.599 54.202 54.840 -0.065 0.000 0.818 40 L CB 1.910 43.913 42.059 -0.093 0.000 1.298 40 L HN 0.571 nan 8.230 nan 0.000 0.420 41 K N 2.886 123.218 120.400 -0.114 0.000 2.425 41 K HA 0.324 4.644 4.320 0.000 0.000 0.259 41 K C -0.575 175.884 176.600 -0.235 0.000 0.978 41 K CA -0.437 55.652 56.287 -0.330 0.000 0.883 41 K CB 0.562 32.917 32.500 -0.241 0.000 1.110 41 K HN 0.659 nan 8.250 nan 0.000 0.436 42 N N 3.408 121.968 118.700 -0.233 0.000 2.738 42 N HA -0.200 4.540 4.740 0.000 0.000 0.249 42 N C 0.533 176.015 175.510 -0.045 0.000 1.047 42 N CA 1.425 54.414 53.050 -0.101 0.000 0.707 42 N CB -1.293 37.135 38.487 -0.098 0.000 0.937 42 N HN 1.124 nan 8.380 nan 0.000 0.545 43 G N -1.005 107.777 108.800 -0.030 0.000 2.189 43 G HA2 -0.385 3.575 3.960 0.000 0.000 0.267 43 G HA3 -0.385 3.575 3.960 0.000 0.000 0.267 43 G C 0.091 174.973 174.900 -0.031 0.000 0.975 43 G CA 1.124 46.215 45.100 -0.015 0.000 0.644 43 G HN 0.652 nan 8.290 nan 0.000 0.537 44 K N 0.729 121.102 120.400 -0.044 0.000 2.182 44 K HA 0.473 4.793 4.320 0.000 0.000 0.262 44 K C 0.609 177.184 176.600 -0.041 0.000 0.957 44 K CA -0.840 55.425 56.287 -0.037 0.000 0.842 44 K CB 0.728 33.209 32.500 -0.031 0.000 1.099 44 K HN 0.171 nan 8.250 nan 0.000 0.438 45 K N 5.099 125.478 120.400 -0.035 0.000 2.451 45 K HA 0.034 4.354 4.320 0.000 0.000 0.280 45 K C -0.535 176.048 176.600 -0.028 0.000 1.020 45 K CA -0.019 56.246 56.287 -0.037 0.000 1.008 45 K CB 0.318 32.797 32.500 -0.035 0.000 0.917 45 K HN 0.512 nan 8.250 nan 0.000 0.478 46 I N 7.596 128.149 120.570 -0.028 0.000 2.371 46 I HA 0.085 4.255 4.170 0.000 0.000 0.290 46 I C -1.620 174.482 176.117 -0.025 0.000 1.028 46 I CA -2.253 59.038 61.300 -0.015 0.000 1.345 46 I CB 1.323 39.320 38.000 -0.005 0.000 1.407 46 I HN 0.643 nan 8.210 nan 0.000 0.501 47 P HA -0.152 nan 4.420 nan 0.000 0.210 47 P C 0.125 177.407 177.300 -0.030 0.000 1.191 47 P CA 1.204 64.292 63.100 -0.020 0.000 0.917 47 P CB 0.065 31.759 31.700 -0.010 0.000 0.778 48 K N 0.022 120.406 120.400 -0.027 0.000 3.322 48 K HA 0.193 4.513 4.320 0.000 0.000 0.291 48 K C -0.483 176.072 176.600 -0.075 0.000 1.131 48 K CA -0.084 56.179 56.287 -0.040 0.000 1.185 48 K CB -1.482 31.004 32.500 -0.023 0.000 1.338 48 K HN -0.081 nan 8.250 nan 0.000 0.380 49 V N 1.492 121.353 119.914 -0.088 0.000 2.555 49 V HA 0.060 4.180 4.120 0.000 0.000 0.286 49 V C 0.329 176.318 176.094 -0.176 0.000 1.044 49 V CA -0.406 61.813 62.300 -0.136 0.000 1.026 49 V CB 0.600 32.356 31.823 -0.112 0.000 0.981 49 V HN 0.471 nan 8.190 nan 0.000 0.480 50 E N 4.990 125.000 120.200 -0.316 0.000 2.156 50 E HA 0.461 4.811 4.350 0.000 0.000 0.279 50 E C -0.806 175.623 176.600 -0.286 0.000 0.965 50 E CA -0.725 55.463 56.400 -0.353 0.000 0.789 50 E CB 1.436 30.790 29.700 -0.576 0.000 1.098 50 E HN 0.450 nan 8.360 nan 0.000 0.397 51 M N 2.470 122.001 119.600 -0.115 0.000 2.180 51 M HA 0.351 4.831 4.480 0.000 0.000 0.350 51 M C -0.125 176.201 176.300 0.044 0.000 1.125 51 M CA -0.359 54.930 55.300 -0.018 0.000 1.031 51 M CB 0.644 33.245 32.600 0.002 0.000 1.623 51 M HN 0.636 nan 8.290 nan 0.000 0.451 52 S N 0.588 116.356 115.700 0.114 0.000 2.757 52 S HA 0.479 4.949 4.470 0.000 0.000 0.285 52 S C -0.781 173.918 174.600 0.164 0.000 1.196 52 S CA -0.913 57.369 58.200 0.137 0.000 0.856 52 S CB 1.444 64.748 63.200 0.173 0.000 1.212 52 S HN 0.756 nan 8.310 nan 0.000 0.516 53 D N 0.568 121.047 120.400 0.131 0.000 2.697 53 D HA -0.134 4.506 4.640 0.000 0.000 0.235 53 D C -0.382 176.037 176.300 0.198 0.000 1.167 53 D CA 0.771 54.852 54.000 0.135 0.000 0.656 53 D CB -0.670 40.206 40.800 0.127 0.000 1.025 53 D HN 0.549 nan 8.370 nan 0.000 0.419 54 M N 1.250 120.949 119.600 0.164 0.000 2.211 54 M HA 0.229 4.709 4.480 0.000 0.000 0.356 54 M C 0.307 176.678 176.300 0.118 0.000 1.216 54 M CA 0.495 55.917 55.300 0.204 0.000 1.134 54 M CB 1.240 33.957 32.600 0.195 0.000 1.564 54 M HN 0.261 nan 8.290 nan 0.000 0.463 55 S N 4.496 120.282 115.700 0.143 0.000 2.655 55 S HA 0.782 5.252 4.470 0.000 0.000 0.266 55 S C -1.365 173.230 174.600 -0.009 0.000 1.149 55 S CA -0.912 57.210 58.200 -0.130 0.000 0.818 55 S CB 1.367 64.454 63.200 -0.188 0.000 1.130 55 S HN 0.682 nan 8.310 nan 0.000 0.476 56 F N 0.163 120.066 119.950 -0.079 0.000 2.588 56 F HA 0.871 5.398 4.527 0.000 0.000 0.310 56 F C 0.216 175.859 175.800 -0.262 0.000 1.082 56 F CA -0.647 57.258 58.000 -0.158 0.000 0.929 56 F CB 1.109 39.880 39.000 -0.382 0.000 1.254 56 F HN 0.853 nan 8.300 nan 0.000 0.455 57 S N 0.834 116.545 115.700 0.019 0.000 2.640 57 S HA 0.251 4.721 4.470 0.000 0.000 0.262 57 S C 1.122 175.562 174.600 -0.267 0.000 1.232 57 S CA -0.405 57.708 58.200 -0.146 0.000 0.988 57 S CB 0.911 64.118 63.200 0.013 0.000 1.034 57 S HN 0.911 nan 8.310 nan 0.000 0.569 58 K N 0.727 120.952 120.400 -0.292 0.000 2.097 58 K HA -0.171 4.149 4.320 0.000 0.000 0.206 58 K C 1.008 177.253 176.600 -0.592 0.000 1.049 58 K CA 1.830 57.860 56.287 -0.428 0.000 0.933 58 K CB -0.607 31.741 32.500 -0.253 0.000 0.717 58 K HN 0.833 nan 8.250 nan 0.000 0.442 59 D N -1.621 118.584 120.400 -0.326 0.000 2.324 59 D HA -0.131 4.509 4.640 0.000 0.000 0.235 59 D C -0.234 176.012 176.300 -0.089 0.000 1.095 59 D CA 0.069 53.952 54.000 -0.196 0.000 0.871 59 D CB -0.627 40.149 40.800 -0.040 0.000 0.906 59 D HN 0.438 nan 8.370 nan 0.000 0.522 60 W N -0.605 120.643 121.300 -0.088 0.000 2.062 60 W HA -0.257 4.403 4.660 -0.000 0.000 0.257 60 W C 0.178 176.520 176.519 -0.294 0.000 1.024 60 W CA 0.288 57.483 57.345 -0.249 0.000 0.471 60 W CB -2.501 26.777 29.460 -0.302 0.000 2.039 60 W HN -0.108 nan 8.180 nan 0.000 1.321 61 S N 0.737 116.455 115.700 0.030 0.000 2.568 61 S HA 0.358 4.828 4.470 0.000 0.000 0.282 61 S C -0.036 174.499 174.600 -0.108 0.000 1.338 61 S CA -0.350 57.855 58.200 0.008 0.000 1.045 61 S CB 0.330 63.548 63.200 0.030 0.000 0.873 61 S HN 0.064 nan 8.310 nan 0.000 0.516 62 F N 1.610 121.363 119.950 -0.328 0.000 2.371 62 F HA 0.489 5.016 4.527 0.000 0.000 0.329 62 F C -0.108 175.388 175.800 -0.506 0.000 1.107 62 F CA -0.311 57.408 58.000 -0.468 0.000 1.137 62 F CB 0.699 39.033 39.000 -1.109 0.000 1.214 62 F HN 0.419 nan 8.300 nan 0.000 0.536 63 Y N 2.565 122.883 120.300 0.030 0.000 2.457 63 Y HA 0.689 5.240 4.550 0.000 0.000 0.343 63 Y C -0.573 175.469 175.900 0.236 0.000 0.994 63 Y CA -1.290 56.852 58.100 0.070 0.000 1.031 63 Y CB 2.110 40.580 38.460 0.016 0.000 1.246 63 Y HN 0.442 nan 8.280 nan 0.000 0.449 64 I N 3.425 124.221 120.570 0.378 0.000 2.787 64 I HA 0.456 4.626 4.170 0.000 0.000 0.294 64 I C -2.196 174.166 176.117 0.408 0.000 1.365 64 I CA -0.895 60.636 61.300 0.385 0.000 1.029 64 I CB 1.808 40.005 38.000 0.328 0.000 1.313 64 I HN 0.582 nan 8.210 nan 0.000 0.431 65 L N 7.309 128.767 121.223 0.392 0.000 2.325 65 L HA 0.928 5.268 4.340 0.000 0.000 0.278 65 L C -0.793 176.191 176.870 0.190 0.000 1.023 65 L CA -0.035 55.012 54.840 0.345 0.000 0.811 65 L CB 1.665 43.881 42.059 0.261 0.000 1.249 65 L HN 0.645 nan 8.230 nan 0.000 0.431 66 A N 3.081 125.968 122.820 0.112 0.000 2.330 66 A HA 0.759 5.079 4.320 0.000 0.000 0.313 66 A C -1.402 176.180 177.584 -0.003 0.000 1.124 66 A CA -0.322 51.718 52.037 0.005 0.000 0.774 66 A CB 0.432 19.406 19.000 -0.043 0.000 1.198 66 A HN 1.024 nan 8.150 nan 0.000 0.465 67 H N -0.953 118.056 119.070 -0.102 0.000 3.016 67 H HA 0.898 5.454 4.556 0.000 0.000 0.362 67 H C -0.742 174.514 175.328 -0.120 0.000 1.233 67 H CA -0.303 55.655 56.048 -0.150 0.000 1.124 67 H CB 1.854 31.532 29.762 -0.140 0.000 1.850 67 H HN 0.572 nan 8.280 nan 0.000 0.549 68 T N 0.236 114.769 114.554 -0.035 0.000 2.885 68 T HA 0.255 4.605 4.350 0.000 0.000 0.322 68 T C -1.444 173.280 174.700 0.039 0.000 1.387 68 T CA -0.870 61.205 62.100 -0.042 0.000 1.041 68 T CB 1.457 70.269 68.868 -0.094 0.000 1.287 68 T HN 0.759 nan 8.240 nan 0.000 0.491 69 E N 2.031 122.282 120.200 0.085 0.000 2.331 69 E HA 0.571 4.922 4.350 0.000 0.000 0.272 69 E C -0.907 175.823 176.600 0.216 0.000 1.036 69 E CA -0.483 56.003 56.400 0.142 0.000 0.864 69 E CB 0.857 30.610 29.700 0.088 0.000 1.035 69 E HN 0.449 nan 8.360 nan 0.000 0.408 70 F N -1.680 118.200 119.950 -0.117 0.000 2.628 70 F HA 0.376 4.903 4.527 0.000 0.000 0.309 70 F C -1.119 174.627 175.800 -0.089 0.000 1.108 70 F CA -1.206 56.720 58.000 -0.123 0.000 0.971 70 F CB 1.071 39.881 39.000 -0.317 0.000 1.279 70 F HN 0.058 nan 8.300 nan 0.000 0.441 71 T N 5.510 119.938 114.554 -0.210 0.000 2.781 71 T HA 0.421 4.771 4.350 0.000 0.000 0.305 71 T C -2.594 171.980 174.700 -0.210 0.000 1.001 71 T CA -1.084 60.851 62.100 -0.275 0.000 0.950 71 T CB 0.812 69.626 68.868 -0.090 0.000 0.955 71 T HN 0.464 nan 8.240 nan 0.000 0.471 72 P HA 0.241 nan 4.420 nan 0.000 0.269 72 P C -0.471 176.904 177.300 0.125 0.000 1.209 72 P CA -0.145 62.955 63.100 -0.000 0.000 0.776 72 P CB 0.740 32.456 31.700 0.027 0.000 0.876 73 T N 0.555 115.260 114.554 0.252 0.000 2.903 73 T HA 0.161 4.511 4.350 0.000 0.000 0.299 73 T C 1.240 176.056 174.700 0.193 0.000 1.093 73 T CA -0.444 61.762 62.100 0.177 0.000 1.002 73 T CB 1.537 70.500 68.868 0.159 0.000 1.127 73 T HN 0.418 nan 8.240 nan 0.000 0.488 74 E N 0.447 120.720 120.200 0.122 0.000 2.204 74 E HA -0.094 4.256 4.350 0.000 0.000 0.194 74 E C 1.389 178.048 176.600 0.099 0.000 0.989 74 E CA 1.234 57.693 56.400 0.098 0.000 0.824 74 E CB -0.187 29.547 29.700 0.057 0.000 0.756 74 E HN 0.428 nan 8.360 nan 0.000 0.477 75 T N 1.138 115.750 114.554 0.097 0.000 2.770 75 T HA -0.063 4.287 4.350 0.000 0.000 0.258 75 T C 0.321 175.077 174.700 0.093 0.000 1.039 75 T CA 0.904 63.050 62.100 0.077 0.000 1.143 75 T CB -0.301 68.601 68.868 0.057 0.000 0.866 75 T HN 0.194 nan 8.240 nan 0.000 0.428 76 D N 2.331 122.809 120.400 0.130 0.000 2.472 76 D HA 0.183 4.823 4.640 0.000 0.000 0.237 76 D C 0.387 176.786 176.300 0.165 0.000 1.141 76 D CA 0.574 54.628 54.000 0.091 0.000 0.875 76 D CB 0.703 41.577 40.800 0.123 0.000 1.192 76 D HN 0.324 nan 8.370 nan 0.000 0.450 77 T N 0.011 114.562 114.554 -0.004 0.000 2.893 77 T HA 0.620 4.970 4.350 0.000 0.000 0.291 77 T C -1.275 173.414 174.700 -0.017 0.000 1.028 77 T CA -0.665 61.547 62.100 0.186 0.000 0.995 77 T CB 0.733 69.716 68.868 0.191 0.000 1.051 77 T HN 0.214 nan 8.240 nan 0.000 0.470 78 Y N 0.838 121.338 120.300 0.334 0.000 2.545 78 Y HA 0.834 5.384 4.550 0.001 0.000 0.348 78 Y C 0.330 176.272 175.900 0.070 0.000 1.002 78 Y CA -0.776 57.402 58.100 0.129 0.000 1.039 78 Y CB 2.410 40.840 38.460 -0.049 0.000 1.271 78 Y HN 1.164 nan 8.280 nan 0.000 0.467 79 A N 0.231 123.051 122.820 -0.001 0.000 2.568 79 A HA 0.765 5.085 4.320 0.000 0.000 0.291 79 A C -1.887 175.583 177.584 -0.190 0.000 1.159 79 A CA -0.759 51.129 52.037 -0.248 0.000 0.679 79 A CB 1.370 19.870 19.000 -0.833 0.000 1.285 79 A HN 0.845 nan 8.150 nan 0.000 0.428 80 c N 0.578 119.054 118.600 -0.207 0.000 2.432 80 c HA 0.752 5.322 4.570 0.000 0.000 0.334 80 c C -0.261 173.739 174.090 -0.150 0.000 1.155 80 c CA -0.450 55.789 56.329 -0.150 0.000 1.335 80 c CB 0.179 42.622 42.510 -0.112 0.000 1.964 80 c HN 0.835 nan 8.230 nan 0.000 0.444 81 R N 4.661 125.080 120.500 -0.135 0.000 2.294 81 R HA 0.762 5.102 4.340 0.000 0.000 0.319 81 R C -1.355 174.880 176.300 -0.108 0.000 0.984 81 R CA -0.256 55.775 56.100 -0.114 0.000 0.861 81 R CB 1.255 31.495 30.300 -0.101 0.000 1.104 81 R HN 0.645 nan 8.270 nan 0.000 0.451 82 V N 4.739 124.589 119.914 -0.106 0.000 2.604 82 V HA 0.391 4.511 4.120 0.000 0.000 0.305 82 V C -0.514 175.518 176.094 -0.103 0.000 1.043 82 V CA -0.852 61.370 62.300 -0.129 0.000 0.888 82 V CB 2.036 33.759 31.823 -0.167 0.000 0.995 82 V HN 0.715 nan 8.190 nan 0.000 0.429 83 K N 3.930 124.262 120.400 -0.114 0.000 2.358 83 K HA 0.563 4.883 4.320 0.000 0.000 0.260 83 K C -1.027 175.537 176.600 -0.060 0.000 0.956 83 K CA -0.630 55.610 56.287 -0.078 0.000 0.834 83 K CB 1.511 33.960 32.500 -0.084 0.000 1.102 83 K HN 0.814 nan 8.250 nan 0.000 0.431 84 H N 1.891 120.882 119.070 -0.132 0.000 2.980 84 H HA 0.141 4.697 4.556 0.000 0.000 0.367 84 H C -0.256 175.050 175.328 -0.036 0.000 1.206 84 H CA -0.504 55.474 56.048 -0.116 0.000 1.126 84 H CB 2.042 31.720 29.762 -0.140 0.000 1.838 84 H HN 0.674 nan 8.280 nan 0.000 0.552 85 D N 1.141 121.172 120.400 -0.614 0.000 2.218 85 D HA -0.140 4.500 4.640 0.000 0.000 0.204 85 D C 1.659 177.869 176.300 -0.151 0.000 0.976 85 D CA 1.532 55.335 54.000 -0.328 0.000 0.853 85 D CB 0.230 40.838 40.800 -0.320 0.000 0.939 85 D HN 0.506 nan 8.370 nan 0.000 0.481 86 S N -0.191 115.481 115.700 -0.046 0.000 2.555 86 S HA -0.041 4.429 4.470 0.000 0.000 0.230 86 S C 0.962 175.615 174.600 0.089 0.000 0.978 86 S CA 0.233 58.511 58.200 0.131 0.000 0.934 86 S CB -0.170 63.222 63.200 0.320 0.000 0.766 86 S HN 0.148 nan 8.310 nan 0.000 0.533 87 M N 0.400 120.035 119.600 0.058 0.000 2.263 87 M HA 0.604 5.085 4.480 0.000 0.000 0.295 87 M C 0.603 176.909 176.300 0.010 0.000 1.028 87 M CA -0.453 54.869 55.300 0.037 0.000 0.921 87 M CB 2.177 34.802 32.600 0.041 0.000 1.601 87 M HN 0.030 nan 8.290 nan 0.000 0.440 88 A N 1.246 124.071 122.820 0.008 0.000 2.016 88 A HA 0.060 4.380 4.320 0.000 0.000 0.217 88 A C 0.693 178.277 177.584 0.000 0.000 1.162 88 A CA 1.217 53.254 52.037 0.001 0.000 0.662 88 A CB -0.002 19.000 19.000 0.003 0.000 0.812 88 A HN 0.772 nan 8.150 nan 0.000 0.450 89 E N 1.225 121.428 120.200 0.005 0.000 2.113 89 E HA 0.383 4.733 4.350 0.000 0.000 0.273 89 E C -2.676 173.924 176.600 -0.000 0.000 0.924 89 E CA -2.939 53.463 56.400 0.003 0.000 0.764 89 E CB 0.996 30.701 29.700 0.008 0.000 1.104 89 E HN 0.154 nan 8.360 nan 0.000 0.406 90 P HA -0.003 nan 4.420 nan 0.000 0.265 90 P C -0.833 176.458 177.300 -0.016 0.000 1.193 90 P CA 0.098 63.187 63.100 -0.019 0.000 0.765 90 P CB 0.545 32.229 31.700 -0.028 0.000 0.823 91 K N 1.952 122.337 120.400 -0.025 0.000 2.183 91 K HA 0.376 4.696 4.320 0.000 0.000 0.274 91 K C -0.649 175.927 176.600 -0.040 0.000 1.009 91 K CA -0.349 55.926 56.287 -0.019 0.000 0.888 91 K CB 0.698 33.188 32.500 -0.017 0.000 1.078 91 K HN 0.325 nan 8.250 nan 0.000 0.459 92 T N 3.028 117.565 114.554 -0.028 0.000 2.792 92 T HA 0.337 4.687 4.350 0.000 0.000 0.280 92 T C -0.999 173.671 174.700 -0.051 0.000 0.990 92 T CA -0.613 61.438 62.100 -0.081 0.000 0.960 92 T CB 1.362 70.167 68.868 -0.105 0.000 0.939 92 T HN 0.254 nan 8.240 nan 0.000 0.439 93 V N 4.043 123.907 119.914 -0.084 0.000 2.459 93 V HA 0.464 4.585 4.120 0.000 0.000 0.295 93 V C -0.916 175.152 176.094 -0.043 0.000 1.029 93 V CA -0.926 61.383 62.300 0.014 0.000 0.874 93 V CB 1.211 33.061 31.823 0.045 0.000 0.985 93 V HN 0.786 nan 8.190 nan 0.000 0.438 94 Y N 1.785 122.142 120.300 0.095 0.000 2.374 94 Y HA 0.344 4.894 4.550 -0.000 0.000 0.322 94 Y C -0.128 175.906 175.900 0.222 0.000 1.275 94 Y CA -0.180 58.005 58.100 0.142 0.000 1.307 94 Y CB 1.057 39.580 38.460 0.105 0.000 1.282 94 Y HN 0.732 nan 8.280 nan 0.000 0.509 95 W N 4.225 125.666 121.300 0.234 0.000 2.416 95 W HA 0.214 4.874 4.660 -0.000 0.000 0.318 95 W C -0.759 175.867 176.519 0.178 0.000 1.150 95 W CA -1.381 56.060 57.345 0.159 0.000 1.392 95 W CB 0.078 29.611 29.460 0.121 0.000 1.311 95 W HN 0.371 nan 8.180 nan 0.000 0.436 96 D N 5.628 125.985 120.400 -0.071 0.000 2.441 96 D HA 0.087 4.727 4.640 0.000 0.000 0.221 96 D C 1.576 177.596 176.300 -0.467 0.000 1.156 96 D CA -0.289 53.581 54.000 -0.216 0.000 0.896 96 D CB 0.714 41.489 40.800 -0.042 0.000 1.028 96 D HN 0.631 nan 8.370 nan 0.000 0.509 97 R N 2.049 122.061 120.500 -0.813 0.000 2.285 97 R HA -0.010 4.330 4.340 0.000 0.000 0.213 97 R C -0.136 176.002 176.300 -0.271 0.000 1.068 97 R CA 0.609 56.256 56.100 -0.755 0.000 1.004 97 R CB 0.158 29.871 30.300 -0.978 0.000 0.873 97 R HN 0.217 nan 8.270 nan 0.000 0.467 98 D N 0.530 120.813 120.400 -0.195 0.000 2.363 98 D HA 0.073 4.713 4.640 0.000 0.000 0.214 98 D C 0.696 176.968 176.300 -0.046 0.000 1.093 98 D CA -0.071 53.874 54.000 -0.092 0.000 0.837 98 D CB 0.230 40.981 40.800 -0.081 0.000 0.948 98 D HN 0.240 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.578 119.600 -0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.302 55.300 0.004 0.000 0.988 99 M CB 0.000 32.620 32.600 0.034 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411