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 3l3h_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.179 176.117 0.104 0.000 1.063 1 I CA 0.000 61.327 61.300 0.046 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 0.979 120.882 119.800 0.171 0.000 2.388 2 Q HA 0.344 4.683 4.340 -0.002 0.000 0.204 2 Q C 0.106 176.223 176.000 0.195 0.000 0.946 2 Q CA 0.680 56.590 55.803 0.179 0.000 0.880 2 Q CB 0.689 29.557 28.738 0.216 0.000 0.997 2 Q HN 0.374 nan 8.270 nan 0.000 0.552 3 K N 1.260 121.831 120.400 0.284 0.000 2.463 3 K HA 0.383 4.701 4.320 -0.002 0.000 0.255 3 K C -1.100 175.652 176.600 0.253 0.000 0.942 3 K CA -0.159 56.275 56.287 0.243 0.000 0.814 3 K CB 2.078 34.722 32.500 0.239 0.000 1.122 3 K HN -0.079 nan 8.250 nan 0.000 0.425 4 T N 5.260 119.918 114.554 0.172 0.000 2.851 4 T HA 0.167 4.516 4.350 -0.002 0.000 0.298 4 T C -2.187 172.563 174.700 0.084 0.000 0.977 4 T CA -1.114 61.061 62.100 0.126 0.000 1.126 4 T CB 0.543 69.470 68.868 0.098 0.000 0.916 4 T HN 0.339 nan 8.240 nan 0.000 0.529 5 P HA 0.151 nan 4.420 nan 0.000 0.271 5 P C -0.689 176.629 177.300 0.031 0.000 1.218 5 P CA -0.409 62.713 63.100 0.036 0.000 0.780 5 P CB 0.713 32.308 31.700 -0.176 0.000 0.901 6 Q N 1.531 121.361 119.800 0.051 0.000 2.230 6 Q HA 0.580 4.919 4.340 -0.002 0.000 0.253 6 Q C -0.376 175.635 176.000 0.019 0.000 0.919 6 Q CA -0.562 55.260 55.803 0.031 0.000 0.908 6 Q CB 1.308 30.063 28.738 0.029 0.000 1.245 6 Q HN 0.426 nan 8.270 nan 0.000 0.437 7 I N 1.837 122.429 120.570 0.036 0.000 2.466 7 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 7 I C -0.582 175.609 176.117 0.123 0.000 1.026 7 I CA -0.610 60.726 61.300 0.060 0.000 1.078 7 I CB 1.836 39.855 38.000 0.033 0.000 1.249 7 I HN 0.371 nan 8.210 nan 0.000 0.429 8 Q N 5.369 125.299 119.800 0.217 0.000 2.333 8 Q HA 0.573 4.912 4.340 -0.002 0.000 0.268 8 Q C -1.294 174.976 176.000 0.449 0.000 1.007 8 Q CA -0.796 55.197 55.803 0.318 0.000 0.810 8 Q CB 3.246 32.171 28.738 0.311 0.000 1.264 8 Q HN 0.423 nan 8.270 nan 0.000 0.452 9 V N 4.270 124.421 119.914 0.396 0.000 2.384 9 V HA 0.571 4.689 4.120 -0.002 0.000 0.287 9 V C -0.899 175.533 176.094 0.564 0.000 1.020 9 V CA -0.684 61.817 62.300 0.336 0.000 0.850 9 V CB -0.002 31.977 31.823 0.258 0.000 0.987 9 V HN 0.720 nan 8.190 nan 0.000 0.436 10 Y N 1.754 122.161 120.300 0.178 0.000 2.677 10 Y HA 0.758 5.307 4.550 -0.002 0.000 0.334 10 Y C -0.333 175.564 175.900 -0.006 0.000 1.196 10 Y CA -1.311 56.943 58.100 0.257 0.000 1.059 10 Y CB 0.941 39.514 38.460 0.187 0.000 1.315 10 Y HN 0.546 nan 8.280 nan 0.000 0.455 11 S N 1.118 116.945 115.700 0.211 0.000 2.617 11 S HA 0.444 4.913 4.470 -0.002 0.000 0.283 11 S C 0.743 175.391 174.600 0.080 0.000 1.189 11 S CA -0.579 57.642 58.200 0.034 0.000 1.036 11 S CB 2.139 65.488 63.200 0.248 0.000 1.014 11 S HN 1.016 nan 8.310 nan 0.000 0.522 12 R N 0.589 121.043 120.500 -0.078 0.000 2.092 12 R HA -0.024 4.315 4.340 -0.002 0.000 0.231 12 R C 0.071 176.153 176.300 -0.363 0.000 1.119 12 R CA 1.066 57.013 56.100 -0.255 0.000 0.970 12 R CB -0.098 29.932 30.300 -0.451 0.000 0.864 12 R HN 0.779 nan 8.270 nan 0.000 0.440 13 H N -0.464 118.662 119.070 0.092 0.000 2.670 13 H HA 0.322 4.877 4.556 -0.002 0.000 0.361 13 H C -2.407 172.992 175.328 0.119 0.000 1.169 13 H CA -2.873 53.224 56.048 0.082 0.000 1.198 13 H CB 1.260 31.049 29.762 0.045 0.000 1.700 13 H HN -0.046 nan 8.280 nan 0.000 0.542 14 P HA -0.036 nan 4.420 nan 0.000 0.258 14 P C -2.309 175.108 177.300 0.195 0.000 1.172 14 P CA -0.481 62.731 63.100 0.186 0.000 0.762 14 P CB -0.270 31.507 31.700 0.129 0.000 0.764 15 P HA 0.150 nan 4.420 nan 0.000 0.276 15 P C -0.577 176.820 177.300 0.162 0.000 1.235 15 P CA 0.292 63.551 63.100 0.266 0.000 0.772 15 P CB 0.997 33.022 31.700 0.542 0.000 0.871 16 E N 2.166 122.419 120.200 0.089 0.000 2.241 16 E HA 0.212 4.561 4.350 -0.002 0.000 0.263 16 E C -0.587 176.028 176.600 0.025 0.000 0.882 16 E CA -0.903 55.529 56.400 0.053 0.000 0.769 16 E CB 1.056 30.772 29.700 0.025 0.000 1.185 16 E HN 0.343 nan 8.360 nan 0.000 0.415 17 N N 1.310 120.039 118.700 0.048 0.000 2.359 17 N HA 0.003 4.742 4.740 -0.002 0.000 0.261 17 N C 1.037 176.550 175.510 0.005 0.000 1.267 17 N CA 1.570 54.644 53.050 0.040 0.000 0.864 17 N CB 0.824 39.345 38.487 0.056 0.000 1.063 17 N HN 0.928 nan 8.380 nan 0.000 0.474 18 G N 1.551 110.342 108.800 -0.015 0.000 2.217 18 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.246 18 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.246 18 G C -0.152 174.715 174.900 -0.055 0.000 0.990 18 G CA -0.046 45.039 45.100 -0.026 0.000 0.627 18 G HN 0.544 nan 8.290 nan 0.000 0.522 19 K N 2.027 122.381 120.400 -0.077 0.000 2.213 19 K HA 0.454 4.773 4.320 -0.002 0.000 0.270 19 K C -2.546 173.960 176.600 -0.157 0.000 1.002 19 K CA -1.858 54.374 56.287 -0.092 0.000 0.868 19 K CB 2.271 34.730 32.500 -0.068 0.000 1.093 19 K HN 0.088 nan 8.250 nan 0.000 0.454 20 P HA -0.035 nan 4.420 nan 0.000 0.265 20 P C -0.714 176.495 177.300 -0.151 0.000 1.193 20 P CA 0.162 63.166 63.100 -0.160 0.000 0.765 20 P CB 0.601 32.248 31.700 -0.088 0.000 0.823 21 N N 1.871 120.456 118.700 -0.191 0.000 3.039 21 N HA 0.473 5.212 4.740 -0.002 0.000 0.257 21 N C -1.505 174.095 175.510 0.149 0.000 1.497 21 N CA -0.609 52.428 53.050 -0.022 0.000 0.861 21 N CB 1.240 39.651 38.487 -0.126 0.000 1.479 21 N HN 0.083 nan 8.380 nan 0.000 0.547 22 I N 1.471 122.185 120.570 0.241 0.000 2.433 22 I HA 0.385 4.553 4.170 -0.002 0.000 0.292 22 I C -0.420 175.679 176.117 -0.030 0.000 1.001 22 I CA -0.561 60.830 61.300 0.151 0.000 1.119 22 I CB 1.646 39.668 38.000 0.037 0.000 1.289 22 I HN 0.366 nan 8.210 nan 0.000 0.438 23 L N 7.505 128.490 121.223 -0.395 0.000 2.289 23 L HA 0.529 4.868 4.340 -0.002 0.000 0.285 23 L C -0.693 175.841 176.870 -0.559 0.000 1.049 23 L CA 0.109 54.394 54.840 -0.925 0.000 0.804 23 L CB 0.451 41.530 42.059 -1.633 0.000 1.195 23 L HN 0.493 nan 8.230 nan 0.000 0.428 24 N N 3.509 121.810 118.700 -0.664 0.000 2.372 24 N HA 0.350 5.089 4.740 -0.002 0.000 0.291 24 N C -1.393 173.821 175.510 -0.495 0.000 1.024 24 N CA -0.310 52.361 53.050 -0.631 0.000 0.873 24 N CB 1.765 39.581 38.487 -1.120 0.000 1.206 24 N HN 0.624 nan 8.380 nan 0.000 0.486 25 c N 4.445 122.930 118.600 -0.191 0.000 2.291 25 c HA 0.420 4.989 4.570 -0.002 0.000 0.322 25 c C -0.954 173.237 174.090 0.168 0.000 1.205 25 c CA -0.741 55.582 56.329 -0.010 0.000 1.495 25 c CB -1.454 41.036 42.510 -0.034 0.000 2.127 25 c HN 0.654 nan 8.230 nan 0.000 0.452 26 Y N 6.062 126.453 120.300 0.152 0.000 2.491 26 Y HA 0.598 5.147 4.550 -0.002 0.000 0.334 26 Y C -0.471 175.545 175.900 0.194 0.000 0.969 26 Y CA -0.587 57.644 58.100 0.218 0.000 1.241 26 Y CB 0.933 39.602 38.460 0.347 0.000 1.105 26 Y HN 0.533 nan 8.280 nan 0.000 0.503 27 V N 6.667 126.563 119.914 -0.030 0.000 2.370 27 V HA 0.512 4.631 4.120 -0.002 0.000 0.279 27 V C 0.102 176.213 176.094 0.028 0.000 1.029 27 V CA -0.179 62.104 62.300 -0.029 0.000 0.870 27 V CB 1.145 32.942 31.823 -0.043 0.000 0.984 27 V HN 0.863 nan 8.190 nan 0.000 0.451 28 T N 1.318 115.880 114.554 0.013 0.000 2.864 28 T HA 0.536 4.885 4.350 -0.002 0.000 0.289 28 T C -0.235 174.566 174.700 0.168 0.000 1.082 28 T CA -0.622 61.495 62.100 0.029 0.000 1.009 28 T CB 1.914 70.648 68.868 -0.223 0.000 1.234 28 T HN 0.378 nan 8.240 nan 0.000 0.526 29 Q N -0.638 119.205 119.800 0.072 0.000 2.503 29 Q HA -0.141 4.198 4.340 -0.002 0.000 0.267 29 Q C -0.575 175.516 176.000 0.151 0.000 1.030 29 Q CA 0.787 56.638 55.803 0.079 0.000 1.041 29 Q CB -2.398 26.381 28.738 0.068 0.000 1.406 29 Q HN 0.823 nan 8.270 nan 0.000 0.524 30 F N -1.659 118.346 119.950 0.091 0.000 2.507 30 F HA 0.858 5.384 4.527 -0.002 0.000 0.327 30 F C -0.044 175.931 175.800 0.291 0.000 1.068 30 F CA -1.035 56.983 58.000 0.030 0.000 0.965 30 F CB 1.686 40.480 39.000 -0.343 0.000 1.192 30 F HN 0.037 nan 8.300 nan 0.000 0.476 31 H N 2.196 121.506 119.070 0.400 0.000 3.029 31 H HA 0.367 4.921 4.556 -0.002 0.000 0.358 31 H C -3.154 172.458 175.328 0.473 0.000 1.129 31 H CA -1.762 54.540 56.048 0.422 0.000 1.230 31 H CB 3.175 33.114 29.762 0.295 0.000 1.827 31 H HN 0.517 nan 8.280 nan 0.000 0.530 32 P HA 0.122 nan 4.420 nan 0.000 0.275 32 P C -2.220 174.985 177.300 -0.159 0.000 1.266 32 P CA -1.083 61.669 63.100 -0.579 0.000 0.793 32 P CB 0.771 32.264 31.700 -0.345 0.000 1.074 33 P HA -0.163 nan 4.420 nan 0.000 0.217 33 P C 0.839 178.134 177.300 -0.008 0.000 1.150 33 P CA 1.354 64.083 63.100 -0.617 0.000 0.832 33 P CB -0.452 30.553 31.700 -1.157 0.000 0.787 34 H N 0.991 119.994 119.070 -0.112 0.000 3.070 34 H HA 0.175 4.730 4.556 -0.002 0.000 0.313 34 H C -0.391 174.946 175.328 0.016 0.000 0.997 34 H CA 0.630 56.642 56.048 -0.059 0.000 1.438 34 H CB -0.157 29.545 29.762 -0.101 0.000 1.455 34 H HN 0.045 nan 8.280 nan 0.000 0.575 35 I N 4.561 124.811 120.570 -0.533 0.000 2.841 35 I HA 0.170 4.338 4.170 -0.002 0.000 0.298 35 I C -1.303 174.553 176.117 -0.435 0.000 1.304 35 I CA -0.586 60.471 61.300 -0.405 0.000 1.019 35 I CB 2.258 39.975 38.000 -0.471 0.000 1.282 35 I HN 0.618 nan 8.210 nan 0.000 0.432 36 E N 7.048 127.065 120.200 -0.305 0.000 2.155 36 E HA 0.544 4.893 4.350 -0.002 0.000 0.264 36 E C -1.310 175.193 176.600 -0.162 0.000 0.886 36 E CA -0.385 55.888 56.400 -0.211 0.000 0.752 36 E CB 2.189 31.799 29.700 -0.150 0.000 1.133 36 E HN 0.362 nan 8.360 nan 0.000 0.414 37 I N 2.917 123.402 120.570 -0.141 0.000 2.406 37 I HA 0.237 4.405 4.170 -0.002 0.000 0.290 37 I C -0.311 175.752 176.117 -0.091 0.000 0.999 37 I CA -0.510 60.719 61.300 -0.118 0.000 1.124 37 I CB 1.493 39.425 38.000 -0.114 0.000 1.289 37 I HN 0.333 nan 8.210 nan 0.000 0.441 38 Q N 6.595 126.346 119.800 -0.082 0.000 2.365 38 Q HA 0.653 4.992 4.340 -0.002 0.000 0.269 38 Q C -1.192 174.768 176.000 -0.068 0.000 1.061 38 Q CA -0.792 54.969 55.803 -0.069 0.000 0.816 38 Q CB 3.245 31.947 28.738 -0.059 0.000 1.325 38 Q HN 0.546 nan 8.270 nan 0.000 0.446 39 M N 3.158 122.721 119.600 -0.061 0.000 2.294 39 M HA 0.495 4.974 4.480 -0.002 0.000 0.335 39 M C -1.106 175.182 176.300 -0.021 0.000 1.079 39 M CA -0.501 54.766 55.300 -0.055 0.000 0.982 39 M CB 1.252 33.804 32.600 -0.080 0.000 1.651 39 M HN 0.345 nan 8.290 nan 0.000 0.437 40 L N 2.874 124.097 121.223 -0.001 0.000 2.346 40 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 40 L C -0.343 176.557 176.870 0.050 0.000 1.007 40 L CA -0.700 54.149 54.840 0.014 0.000 0.818 40 L CB 2.024 44.075 42.059 -0.013 0.000 1.284 40 L HN 0.608 nan 8.230 nan 0.000 0.424 41 K N 3.179 123.585 120.400 0.011 0.000 2.394 41 K HA 0.281 4.600 4.320 -0.002 0.000 0.260 41 K C -0.422 176.117 176.600 -0.102 0.000 0.967 41 K CA -0.455 55.758 56.287 -0.122 0.000 0.855 41 K CB 0.637 33.108 32.500 -0.049 0.000 1.101 41 K HN 0.661 nan 8.250 nan 0.000 0.433 42 N N 3.129 121.757 118.700 -0.121 0.000 2.721 42 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 42 N C 0.457 175.973 175.510 0.009 0.000 1.072 42 N CA 1.474 54.500 53.050 -0.041 0.000 0.710 42 N CB -1.366 37.087 38.487 -0.055 0.000 0.993 42 N HN 1.100 nan 8.380 nan 0.000 0.547 43 G N -0.935 107.885 108.800 0.033 0.000 2.148 43 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.254 43 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.254 43 G C -0.081 174.825 174.900 0.010 0.000 0.981 43 G CA 0.827 45.947 45.100 0.033 0.000 0.670 43 G HN 0.664 nan 8.290 nan 0.000 0.528 44 K N 0.634 121.035 120.400 0.002 0.000 2.292 44 K HA 0.442 4.760 4.320 -0.002 0.000 0.257 44 K C 0.348 176.950 176.600 0.002 0.000 0.940 44 K CA -0.914 55.374 56.287 0.001 0.000 0.811 44 K CB 0.716 33.218 32.500 0.002 0.000 1.120 44 K HN 0.093 nan 8.250 nan 0.000 0.428 45 K N 4.005 124.403 120.400 -0.002 0.000 2.472 45 K HA 0.021 4.340 4.320 -0.002 0.000 0.280 45 K C -0.019 176.583 176.600 0.004 0.000 1.028 45 K CA 0.322 56.606 56.287 -0.006 0.000 1.045 45 K CB 0.178 32.671 32.500 -0.012 0.000 0.902 45 K HN 0.489 nan 8.250 nan 0.000 0.478 46 I N 6.959 127.534 120.570 0.008 0.000 2.452 46 I HA 0.000 4.169 4.170 -0.002 0.000 0.287 46 I C -0.861 175.256 176.117 0.000 0.000 1.079 46 I CA -1.579 59.733 61.300 0.020 0.000 1.387 46 I CB 0.812 38.834 38.000 0.036 0.000 1.404 46 I HN 0.538 nan 8.210 nan 0.000 0.522 47 P HA -0.171 nan 4.420 nan 0.000 0.216 47 P C 0.466 177.757 177.300 -0.015 0.000 1.150 47 P CA 1.306 64.403 63.100 -0.004 0.000 0.837 47 P CB 0.236 31.938 31.700 0.003 0.000 0.786 48 K N 0.679 121.069 120.400 -0.016 0.000 2.432 48 K HA 0.338 4.657 4.320 -0.002 0.000 0.226 48 K C -1.292 175.271 176.600 -0.060 0.000 1.057 48 K CA -0.525 55.744 56.287 -0.031 0.000 1.034 48 K CB -0.046 32.444 32.500 -0.017 0.000 1.561 48 K HN -0.227 nan 8.250 nan 0.000 0.492 49 V N 3.829 123.694 119.914 -0.082 0.000 2.350 49 V HA 0.270 4.388 4.120 -0.002 0.000 0.276 49 V C 0.029 176.011 176.094 -0.186 0.000 1.028 49 V CA -0.819 61.401 62.300 -0.132 0.000 0.860 49 V CB 1.289 33.047 31.823 -0.109 0.000 0.990 49 V HN 0.523 nan 8.190 nan 0.000 0.453 50 E N 4.311 124.311 120.200 -0.334 0.000 2.229 50 E HA 0.351 4.700 4.350 -0.002 0.000 0.283 50 E C -0.614 175.712 176.600 -0.456 0.000 1.030 50 E CA -0.455 55.682 56.400 -0.438 0.000 0.836 50 E CB 1.845 31.144 29.700 -0.669 0.000 1.068 50 E HN 0.507 nan 8.360 nan 0.000 0.401 51 M N 2.513 121.997 119.600 -0.193 0.000 2.205 51 M HA 0.113 4.592 4.480 -0.002 0.000 0.344 51 M C 0.092 176.406 176.300 0.023 0.000 1.085 51 M CA -0.326 54.931 55.300 -0.073 0.000 1.001 51 M CB 1.295 33.868 32.600 -0.045 0.000 1.626 51 M HN 0.419 nan 8.290 nan 0.000 0.442 52 S N 2.337 118.101 115.700 0.107 0.000 2.641 52 S HA 0.436 4.904 4.470 -0.002 0.000 0.261 52 S C -0.454 174.200 174.600 0.089 0.000 1.257 52 S CA -0.607 57.672 58.200 0.133 0.000 0.983 52 S CB 0.335 63.642 63.200 0.178 0.000 0.990 52 S HN 0.686 nan 8.310 nan 0.000 0.572 53 D N 0.334 120.781 120.400 0.079 0.000 2.312 53 D HA 0.410 5.048 4.640 -0.002 0.000 0.248 53 D C -0.164 176.168 176.300 0.054 0.000 1.086 53 D CA -0.454 53.582 54.000 0.060 0.000 0.948 53 D CB 0.229 41.059 40.800 0.050 0.000 1.162 53 D HN 0.535 nan 8.370 nan 0.000 0.446 54 M N 1.247 120.883 119.600 0.060 0.000 2.239 54 M HA 0.255 4.733 4.480 -0.002 0.000 0.348 54 M C -0.827 175.489 176.300 0.026 0.000 1.239 54 M CA 0.729 56.075 55.300 0.077 0.000 1.114 54 M CB 0.150 32.819 32.600 0.115 0.000 1.641 54 M HN 0.286 nan 8.290 nan 0.000 0.453 55 S N 3.917 119.533 115.700 -0.140 0.000 2.651 55 S HA 0.859 5.327 4.470 -0.002 0.000 0.279 55 S C -1.320 173.027 174.600 -0.422 0.000 1.148 55 S CA -0.706 57.268 58.200 -0.378 0.000 0.837 55 S CB 1.433 64.159 63.200 -0.789 0.000 1.138 55 S HN 0.623 nan 8.310 nan 0.000 0.478 56 F N -0.867 118.812 119.950 -0.451 0.000 2.613 56 F HA 0.895 5.421 4.527 -0.002 0.000 0.314 56 F C -0.254 175.553 175.800 0.011 0.000 1.075 56 F CA -0.762 57.005 58.000 -0.388 0.000 0.945 56 F CB 0.878 39.357 39.000 -0.868 0.000 1.310 56 F HN 0.427 nan 8.300 nan 0.000 0.467 57 S N 0.279 116.078 115.700 0.164 0.000 2.738 57 S HA 0.258 4.727 4.470 -0.002 0.000 0.284 57 S C 0.864 175.376 174.600 -0.146 0.000 1.146 57 S CA -0.521 57.683 58.200 0.006 0.000 0.997 57 S CB 1.403 64.600 63.200 -0.005 0.000 1.081 57 S HN 0.818 nan 8.310 nan 0.000 0.553 58 K N 0.602 120.864 120.400 -0.230 0.000 2.442 58 K HA -0.091 4.227 4.320 -0.002 0.000 0.198 58 K C 0.321 176.635 176.600 -0.477 0.000 1.042 58 K CA 1.568 57.637 56.287 -0.363 0.000 0.958 58 K CB -0.306 32.034 32.500 -0.266 0.000 0.766 58 K HN 0.530 nan 8.250 nan 0.000 0.474 59 D N -1.089 119.140 120.400 -0.285 0.000 2.340 59 D HA -0.081 4.557 4.640 -0.002 0.000 0.217 59 D C -0.101 176.173 176.300 -0.043 0.000 1.081 59 D CA -0.217 53.666 54.000 -0.194 0.000 0.842 59 D CB -0.452 40.320 40.800 -0.048 0.000 0.934 59 D HN 0.553 nan 8.370 nan 0.000 0.511 60 W N 0.058 121.387 121.300 0.048 0.000 1.131 60 W HA -0.299 4.361 4.660 -0.001 0.000 0.231 60 W C 0.593 176.980 176.519 -0.220 0.000 0.958 60 W CA 0.530 57.833 57.345 -0.070 0.000 0.376 60 W CB -2.174 27.186 29.460 -0.167 0.000 1.959 60 W HN 0.181 nan 8.180 nan 0.000 1.226 61 S N 1.201 116.946 115.700 0.074 0.000 2.572 61 S HA 0.499 4.967 4.470 -0.002 0.000 0.279 61 S C -0.272 174.246 174.600 -0.136 0.000 1.341 61 S CA -0.411 57.798 58.200 0.014 0.000 1.043 61 S CB 0.659 63.890 63.200 0.053 0.000 0.887 61 S HN 0.083 nan 8.310 nan 0.000 0.516 62 F N 1.948 121.723 119.950 -0.293 0.000 2.377 62 F HA 0.568 5.094 4.527 -0.002 0.000 0.328 62 F C 0.201 175.599 175.800 -0.670 0.000 1.094 62 F CA -0.505 57.164 58.000 -0.551 0.000 1.093 62 F CB 1.025 39.501 39.000 -0.873 0.000 1.214 62 F HN 0.766 nan 8.300 nan 0.000 0.518 63 Y N 1.100 121.320 120.300 -0.134 0.000 2.562 63 Y HA 0.817 5.366 4.550 -0.002 0.000 0.345 63 Y C -1.642 174.395 175.900 0.228 0.000 1.045 63 Y CA -1.813 56.311 58.100 0.039 0.000 1.028 63 Y CB 1.432 39.862 38.460 -0.051 0.000 1.297 63 Y HN 0.615 nan 8.280 nan 0.000 0.463 64 I N 3.148 123.955 120.570 0.395 0.000 2.841 64 I HA 0.535 4.703 4.170 -0.002 0.000 0.298 64 I C -2.242 174.093 176.117 0.365 0.000 1.304 64 I CA -1.210 60.277 61.300 0.312 0.000 1.019 64 I CB 2.270 40.423 38.000 0.255 0.000 1.282 64 I HN 0.827 nan 8.210 nan 0.000 0.432 65 L N 7.006 128.440 121.223 0.350 0.000 2.305 65 L HA 0.849 5.187 4.340 -0.002 0.000 0.284 65 L C -0.657 176.350 176.870 0.229 0.000 1.013 65 L CA -0.032 55.019 54.840 0.352 0.000 0.819 65 L CB 1.440 43.702 42.059 0.339 0.000 1.227 65 L HN 0.641 nan 8.230 nan 0.000 0.417 66 A N 4.844 127.755 122.820 0.151 0.000 2.288 66 A HA 0.721 5.039 4.320 -0.002 0.000 0.320 66 A C -1.074 176.526 177.584 0.026 0.000 1.217 66 A CA -0.459 51.601 52.037 0.038 0.000 0.840 66 A CB 0.294 19.278 19.000 -0.027 0.000 1.179 66 A HN 0.861 nan 8.150 nan 0.000 0.504 67 H N 0.157 119.176 119.070 -0.084 0.000 2.851 67 H HA 0.821 5.375 4.556 -0.002 0.000 0.372 67 H C -1.418 173.842 175.328 -0.113 0.000 1.158 67 H CA -0.506 55.461 56.048 -0.136 0.000 1.159 67 H CB 1.773 31.462 29.762 -0.123 0.000 1.757 67 H HN 0.522 nan 8.280 nan 0.000 0.546 68 T N 0.962 115.460 114.554 -0.093 0.000 2.900 68 T HA 0.225 4.574 4.350 -0.002 0.000 0.303 68 T C -1.009 173.685 174.700 -0.010 0.000 1.142 68 T CA -0.704 61.346 62.100 -0.084 0.000 1.007 68 T CB 1.769 70.575 68.868 -0.104 0.000 1.156 68 T HN 0.685 nan 8.240 nan 0.000 0.490 69 E N 2.339 122.564 120.200 0.041 0.000 2.316 69 E HA 0.508 4.857 4.350 -0.002 0.000 0.275 69 E C -0.668 176.027 176.600 0.159 0.000 1.029 69 E CA -0.188 56.270 56.400 0.096 0.000 0.871 69 E CB 0.668 30.405 29.700 0.061 0.000 1.022 69 E HN 0.510 nan 8.360 nan 0.000 0.418 70 F N -1.090 118.766 119.950 -0.157 0.000 2.668 70 F HA 0.504 5.030 4.527 -0.002 0.000 0.309 70 F C -1.194 174.491 175.800 -0.191 0.000 1.117 70 F CA -0.928 56.945 58.000 -0.212 0.000 0.951 70 F CB 1.773 40.471 39.000 -0.503 0.000 1.323 70 F HN 0.044 nan 8.300 nan 0.000 0.451 71 T N 3.740 118.029 114.554 -0.441 0.000 2.864 71 T HA 0.378 4.727 4.350 -0.002 0.000 0.310 71 T C -2.829 171.644 174.700 -0.380 0.000 1.040 71 T CA -1.251 60.557 62.100 -0.486 0.000 0.977 71 T CB 1.168 69.932 68.868 -0.172 0.000 0.976 71 T HN 0.402 nan 8.240 nan 0.000 0.459 72 P HA 0.259 nan 4.420 nan 0.000 0.271 72 P C -0.177 177.192 177.300 0.115 0.000 1.216 72 P CA -0.093 62.969 63.100 -0.063 0.000 0.776 72 P CB 0.724 32.426 31.700 0.003 0.000 0.881 73 T N -2.203 112.508 114.554 0.261 0.000 2.804 73 T HA 0.253 4.602 4.350 -0.002 0.000 0.290 73 T C 0.928 175.735 174.700 0.178 0.000 1.099 73 T CA -0.649 61.553 62.100 0.169 0.000 1.011 73 T CB 1.613 70.561 68.868 0.133 0.000 1.291 73 T HN 0.386 nan 8.240 nan 0.000 0.523 74 E N -0.022 120.245 120.200 0.111 0.000 2.107 74 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 74 E C 1.807 178.455 176.600 0.081 0.000 0.982 74 E CA 1.807 58.258 56.400 0.086 0.000 0.809 74 E CB -0.086 29.645 29.700 0.052 0.000 0.756 74 E HN 0.834 nan 8.360 nan 0.000 0.459 75 T N -1.884 112.715 114.554 0.075 0.000 3.023 75 T HA 0.042 4.390 4.350 -0.002 0.000 0.249 75 T C 0.615 175.343 174.700 0.046 0.000 1.050 75 T CA -0.304 61.825 62.100 0.048 0.000 1.088 75 T CB 0.077 68.962 68.868 0.029 0.000 0.946 75 T HN -0.137 nan 8.240 nan 0.000 0.480 76 D N 3.495 123.938 120.400 0.071 0.000 2.382 76 D HA 0.295 4.933 4.640 -0.002 0.000 0.245 76 D C 0.378 176.678 176.300 -0.000 0.000 1.120 76 D CA 0.452 54.448 54.000 -0.008 0.000 0.890 76 D CB 1.494 42.281 40.800 -0.023 0.000 1.201 76 D HN 0.551 nan 8.370 nan 0.000 0.433 77 T N -0.555 113.920 114.554 -0.131 0.000 2.888 77 T HA 0.627 4.976 4.350 -0.002 0.000 0.284 77 T C -0.690 173.895 174.700 -0.192 0.000 1.017 77 T CA -0.714 61.390 62.100 0.006 0.000 1.022 77 T CB 0.825 69.731 68.868 0.063 0.000 1.013 77 T HN 0.211 nan 8.240 nan 0.000 0.465 78 Y N 0.238 120.767 120.300 0.380 0.000 2.499 78 Y HA 0.733 5.282 4.550 -0.002 0.000 0.347 78 Y C 0.199 176.255 175.900 0.261 0.000 0.987 78 Y CA -0.962 57.289 58.100 0.253 0.000 1.044 78 Y CB 2.492 41.021 38.460 0.115 0.000 1.245 78 Y HN 1.191 nan 8.280 nan 0.000 0.461 79 A N 0.812 123.763 122.820 0.217 0.000 2.606 79 A HA 0.686 5.005 4.320 -0.002 0.000 0.293 79 A C -1.888 175.673 177.584 -0.038 0.000 1.082 79 A CA -0.731 51.322 52.037 0.027 0.000 0.685 79 A CB 1.253 20.108 19.000 -0.242 0.000 1.284 79 A HN 0.832 nan 8.150 nan 0.000 0.408 80 c N 1.118 119.673 118.600 -0.075 0.000 2.345 80 c HA 0.795 5.363 4.570 -0.002 0.000 0.323 80 c C 0.071 174.097 174.090 -0.106 0.000 1.276 80 c CA -0.436 55.848 56.329 -0.076 0.000 1.543 80 c CB 0.198 42.682 42.510 -0.044 0.000 2.211 80 c HN 0.863 nan 8.230 nan 0.000 0.493 81 R N 4.369 124.809 120.500 -0.100 0.000 2.338 81 R HA 0.756 5.095 4.340 -0.002 0.000 0.317 81 R C -1.554 174.691 176.300 -0.092 0.000 0.968 81 R CA -0.328 55.712 56.100 -0.099 0.000 0.849 81 R CB 1.384 31.630 30.300 -0.090 0.000 1.128 81 R HN 0.641 nan 8.270 nan 0.000 0.448 82 V N 4.887 124.747 119.914 -0.090 0.000 2.483 82 V HA 0.315 4.434 4.120 -0.002 0.000 0.297 82 V C -0.543 175.503 176.094 -0.081 0.000 1.027 82 V CA -0.794 61.441 62.300 -0.108 0.000 0.855 82 V CB 1.751 33.495 31.823 -0.133 0.000 0.995 82 V HN 0.669 nan 8.190 nan 0.000 0.424 83 K N 4.524 124.873 120.400 -0.084 0.000 2.235 83 K HA 0.572 4.891 4.320 -0.002 0.000 0.266 83 K C -1.087 175.503 176.600 -0.016 0.000 0.980 83 K CA -0.522 55.737 56.287 -0.046 0.000 0.849 83 K CB 0.861 33.332 32.500 -0.049 0.000 1.098 83 K HN 0.915 nan 8.250 nan 0.000 0.445 84 H N 3.015 122.025 119.070 -0.101 0.000 3.085 84 H HA 0.059 4.613 4.556 -0.002 0.000 0.356 84 H C -0.304 175.011 175.328 -0.021 0.000 1.178 84 H CA -0.461 55.533 56.048 -0.090 0.000 1.214 84 H CB 1.995 31.670 29.762 -0.145 0.000 1.881 84 H HN 0.771 nan 8.280 nan 0.000 0.538 85 D N 1.727 121.801 120.400 -0.544 0.000 2.203 85 D HA -0.169 4.469 4.640 -0.002 0.000 0.199 85 D C 1.803 178.029 176.300 -0.123 0.000 0.997 85 D CA 2.077 55.894 54.000 -0.304 0.000 0.863 85 D CB 0.120 40.720 40.800 -0.333 0.000 0.928 85 D HN 0.583 nan 8.370 nan 0.000 0.458 86 S N -0.688 115.010 115.700 -0.003 0.000 2.481 86 S HA -0.047 4.422 4.470 -0.002 0.000 0.231 86 S C 1.096 175.764 174.600 0.112 0.000 0.996 86 S CA 0.262 58.557 58.200 0.158 0.000 0.942 86 S CB -0.023 63.386 63.200 0.348 0.000 0.768 86 S HN 0.137 nan 8.310 nan 0.000 0.520 87 M N 0.637 120.291 119.600 0.091 0.000 2.364 87 M HA 0.595 5.074 4.480 -0.002 0.000 0.334 87 M C 1.108 177.425 176.300 0.028 0.000 1.107 87 M CA -0.352 54.984 55.300 0.059 0.000 0.988 87 M CB 1.856 34.490 32.600 0.058 0.000 1.673 87 M HN 0.113 nan 8.290 nan 0.000 0.441 88 A N 2.344 125.178 122.820 0.023 0.000 2.019 88 A HA -0.065 4.253 4.320 -0.002 0.000 0.219 88 A C 0.557 178.145 177.584 0.008 0.000 1.164 88 A CA 1.316 53.361 52.037 0.013 0.000 0.644 88 A CB -0.215 18.793 19.000 0.014 0.000 0.805 88 A HN 0.870 nan 8.150 nan 0.000 0.449 89 E N -1.160 119.046 120.200 0.009 0.000 2.390 89 E HA 0.492 4.841 4.350 -0.002 0.000 0.277 89 E C -3.224 173.377 176.600 0.000 0.000 0.939 89 E CA -2.660 53.742 56.400 0.003 0.000 0.769 89 E CB 0.521 30.224 29.700 0.004 0.000 1.251 89 E HN -0.090 nan 8.360 nan 0.000 0.450 90 P HA -0.003 nan 4.420 nan 0.000 0.262 90 P C -0.939 176.346 177.300 -0.025 0.000 1.182 90 P CA 0.119 63.206 63.100 -0.021 0.000 0.761 90 P CB 0.416 32.099 31.700 -0.029 0.000 0.795 91 K N 2.236 122.616 120.400 -0.033 0.000 2.234 91 K HA 0.329 4.648 4.320 -0.002 0.000 0.277 91 K C -0.771 175.786 176.600 -0.071 0.000 1.038 91 K CA -0.320 55.945 56.287 -0.037 0.000 0.888 91 K CB 0.465 32.952 32.500 -0.023 0.000 1.091 91 K HN 0.333 nan 8.250 nan 0.000 0.467 92 T N 3.438 117.933 114.554 -0.098 0.000 2.743 92 T HA 0.253 4.602 4.350 -0.002 0.000 0.292 92 T C -0.652 173.907 174.700 -0.236 0.000 0.972 92 T CA -0.615 61.365 62.100 -0.200 0.000 0.967 92 T CB 1.073 69.778 68.868 -0.273 0.000 0.926 92 T HN 0.258 nan 8.240 nan 0.000 0.459 93 V N 4.804 124.599 119.914 -0.199 0.000 2.357 93 V HA 0.340 4.459 4.120 -0.002 0.000 0.284 93 V C -0.650 175.383 176.094 -0.102 0.000 1.018 93 V CA -1.016 61.227 62.300 -0.093 0.000 0.841 93 V CB 0.324 32.152 31.823 0.008 0.000 0.991 93 V HN 0.767 nan 8.190 nan 0.000 0.437 94 Y N 2.545 122.906 120.300 0.102 0.000 2.336 94 Y HA 0.212 4.761 4.550 -0.002 0.000 0.331 94 Y C 0.183 176.212 175.900 0.214 0.000 1.211 94 Y CA -0.119 58.068 58.100 0.145 0.000 1.346 94 Y CB 0.590 39.113 38.460 0.105 0.000 1.271 94 Y HN 0.756 nan 8.280 nan 0.000 0.538 95 W N 4.728 126.180 121.300 0.254 0.000 2.368 95 W HA 0.200 4.858 4.660 -0.003 0.000 0.316 95 W C -0.800 175.833 176.519 0.191 0.000 1.375 95 W CA -0.780 56.677 57.345 0.187 0.000 1.261 95 W CB 0.316 29.877 29.460 0.168 0.000 1.298 95 W HN 0.392 nan 8.180 nan 0.000 0.539 96 D N 5.736 125.968 120.400 -0.279 0.000 2.414 96 D HA 0.148 4.787 4.640 -0.002 0.000 0.232 96 D C 1.391 177.281 176.300 -0.684 0.000 1.070 96 D CA -0.526 53.223 54.000 -0.418 0.000 0.839 96 D CB 1.061 41.783 40.800 -0.129 0.000 1.079 96 D HN 0.654 nan 8.370 nan 0.000 0.521 97 R N 2.314 122.238 120.500 -0.959 0.000 2.189 97 R HA -0.030 4.309 4.340 -0.002 0.000 0.223 97 R C 0.075 176.255 176.300 -0.199 0.000 1.092 97 R CA 0.836 56.529 56.100 -0.678 0.000 0.989 97 R CB 0.056 29.969 30.300 -0.646 0.000 0.876 97 R HN 0.203 nan 8.270 nan 0.000 0.457 98 D N 0.109 120.403 120.400 -0.177 0.000 2.349 98 D HA 0.065 4.704 4.640 -0.002 0.000 0.224 98 D C 0.542 176.821 176.300 -0.035 0.000 1.029 98 D CA 0.655 54.610 54.000 -0.074 0.000 0.879 98 D CB 0.241 40.999 40.800 -0.070 0.000 0.906 98 D HN 0.231 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.581 119.600 -0.031 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.311 55.300 0.018 0.000 0.988 99 M CB 0.000 32.615 32.600 0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411