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 2clz_1_P 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 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.310 61.300 0.016 0.000 1.566 1 I CB 0.000 38.008 38.000 0.013 0.000 1.214 2 Q N 4.319 124.177 119.800 0.096 0.000 2.259 2 Q HA 0.492 4.826 4.340 -0.009 0.000 0.249 2 Q C -0.880 175.235 176.000 0.192 0.000 0.914 2 Q CA -0.707 55.204 55.803 0.180 0.000 0.904 2 Q CB 1.893 30.740 28.738 0.183 0.000 1.213 2 Q HN 0.279 nan 8.270 nan 0.000 0.428 3 K N 1.180 121.741 120.400 0.267 0.000 2.235 3 K HA 0.230 4.544 4.320 -0.009 0.000 0.266 3 K C -0.549 176.171 176.600 0.199 0.000 0.980 3 K CA -0.282 56.131 56.287 0.209 0.000 0.849 3 K CB 1.839 34.459 32.500 0.201 0.000 1.098 3 K HN 0.352 nan 8.250 nan 0.000 0.445 4 T N 5.034 119.671 114.554 0.137 0.000 2.814 4 T HA 0.238 4.582 4.350 -0.009 0.000 0.297 4 T C -2.304 172.427 174.700 0.052 0.000 0.956 4 T CA -1.894 60.263 62.100 0.095 0.000 1.123 4 T CB 0.278 69.198 68.868 0.087 0.000 0.902 4 T HN 0.287 nan 8.240 nan 0.000 0.528 5 P HA 0.092 nan 4.420 nan 0.000 0.265 5 P C -0.629 176.687 177.300 0.026 0.000 1.193 5 P CA -0.225 62.884 63.100 0.014 0.000 0.765 5 P CB 0.539 32.138 31.700 -0.168 0.000 0.823 6 Q N 2.351 122.179 119.800 0.046 0.000 2.230 6 Q HA 0.533 4.868 4.340 -0.009 0.000 0.253 6 Q C 0.049 176.061 176.000 0.019 0.000 0.919 6 Q CA -0.471 55.349 55.803 0.028 0.000 0.908 6 Q CB 1.531 30.282 28.738 0.021 0.000 1.245 6 Q HN 0.464 nan 8.270 nan 0.000 0.437 7 I N 1.475 122.068 120.570 0.039 0.000 2.545 7 I HA 0.304 4.469 4.170 -0.009 0.000 0.292 7 I C -0.292 175.900 176.117 0.125 0.000 1.040 7 I CA -0.569 60.769 61.300 0.063 0.000 1.068 7 I CB 1.971 39.994 38.000 0.039 0.000 1.251 7 I HN 0.260 nan 8.210 nan 0.000 0.424 8 Q N 4.974 124.904 119.800 0.217 0.000 2.337 8 Q HA 0.641 4.976 4.340 -0.009 0.000 0.270 8 Q C -1.439 174.815 176.000 0.423 0.000 1.043 8 Q CA -0.868 55.126 55.803 0.318 0.000 0.794 8 Q CB 3.528 32.466 28.738 0.333 0.000 1.281 8 Q HN 0.397 nan 8.270 nan 0.000 0.446 9 V N 3.611 123.754 119.914 0.383 0.000 2.448 9 V HA 0.643 4.757 4.120 -0.009 0.000 0.295 9 V C -0.994 175.396 176.094 0.494 0.000 1.025 9 V CA -0.690 61.781 62.300 0.284 0.000 0.859 9 V CB 0.421 32.360 31.823 0.192 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.431 10 Y N 1.591 121.975 120.300 0.140 0.000 2.662 10 Y HA 0.701 5.246 4.550 -0.008 0.000 0.334 10 Y C -0.312 175.590 175.900 0.004 0.000 1.185 10 Y CA -1.133 57.104 58.100 0.229 0.000 1.074 10 Y CB 0.872 39.441 38.460 0.181 0.000 1.330 10 Y HN 0.558 nan 8.280 nan 0.000 0.458 11 S N 1.444 117.283 115.700 0.232 0.000 2.610 11 S HA 0.400 4.864 4.470 -0.009 0.000 0.273 11 S C 0.794 175.451 174.600 0.095 0.000 1.274 11 S CA -0.478 57.761 58.200 0.064 0.000 1.023 11 S CB 2.078 65.455 63.200 0.295 0.000 0.962 11 S HN 1.017 nan 8.310 nan 0.000 0.523 12 R N 0.635 121.103 120.500 -0.053 0.000 2.073 12 R HA -0.024 4.311 4.340 -0.009 0.000 0.229 12 R C 0.082 176.191 176.300 -0.318 0.000 1.120 12 R CA 1.025 56.998 56.100 -0.212 0.000 0.967 12 R CB -0.113 29.960 30.300 -0.378 0.000 0.862 12 R HN 0.777 nan 8.270 nan 0.000 0.436 13 H N -0.217 118.909 119.070 0.093 0.000 2.616 13 H HA 0.341 4.892 4.556 -0.009 0.000 0.353 13 H C -2.356 173.046 175.328 0.123 0.000 1.170 13 H CA -2.832 53.265 56.048 0.083 0.000 1.212 13 H CB 1.324 31.112 29.762 0.043 0.000 1.653 13 H HN 0.022 nan 8.280 nan 0.000 0.537 14 P HA -0.000 nan 4.420 nan 0.000 0.262 14 P C -2.331 175.087 177.300 0.197 0.000 1.182 14 P CA -0.703 62.513 63.100 0.193 0.000 0.761 14 P CB -0.193 31.587 31.700 0.133 0.000 0.795 15 P HA 0.156 nan 4.420 nan 0.000 0.276 15 P C -0.632 176.753 177.300 0.141 0.000 1.235 15 P CA 0.228 63.478 63.100 0.250 0.000 0.772 15 P CB 0.874 32.872 31.700 0.496 0.000 0.871 16 E N 2.678 122.920 120.200 0.071 0.000 2.241 16 E HA 0.200 4.545 4.350 -0.009 0.000 0.263 16 E C -0.636 175.973 176.600 0.014 0.000 0.882 16 E CA -0.743 55.680 56.400 0.039 0.000 0.769 16 E CB 0.973 30.681 29.700 0.013 0.000 1.185 16 E HN 0.356 nan 8.360 nan 0.000 0.415 17 N N 2.180 120.901 118.700 0.035 0.000 2.359 17 N HA 0.049 4.784 4.740 -0.009 0.000 0.261 17 N C 0.771 176.279 175.510 -0.003 0.000 1.267 17 N CA 1.232 54.299 53.050 0.029 0.000 0.864 17 N CB 0.431 38.945 38.487 0.045 0.000 1.063 17 N HN 0.835 nan 8.380 nan 0.000 0.474 18 G N 1.172 109.959 108.800 -0.021 0.000 2.179 18 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.260 18 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.260 18 G C -0.240 174.626 174.900 -0.056 0.000 0.977 18 G CA 0.016 45.098 45.100 -0.030 0.000 0.641 18 G HN 0.463 nan 8.290 nan 0.000 0.533 19 K N 1.066 121.416 120.400 -0.083 0.000 2.307 19 K HA 0.463 4.777 4.320 -0.009 0.000 0.263 19 K C -2.639 173.869 176.600 -0.153 0.000 0.973 19 K CA -2.039 54.192 56.287 -0.094 0.000 0.846 19 K CB 2.047 34.504 32.500 -0.071 0.000 1.100 19 K HN 0.002 nan 8.250 nan 0.000 0.438 20 P HA 0.024 nan 4.420 nan 0.000 0.265 20 P C -0.488 176.732 177.300 -0.132 0.000 1.187 20 P CA 0.414 63.430 63.100 -0.139 0.000 0.766 20 P CB 0.447 32.104 31.700 -0.072 0.000 0.820 21 N N 1.312 119.916 118.700 -0.159 0.000 3.344 21 N HA 0.543 5.277 4.740 -0.009 0.000 0.296 21 N C -1.691 173.896 175.510 0.128 0.000 1.571 21 N CA -0.644 52.391 53.050 -0.024 0.000 0.844 21 N CB 1.120 39.492 38.487 -0.192 0.000 1.718 21 N HN 0.084 nan 8.380 nan 0.000 0.589 22 I N 2.372 123.067 120.570 0.208 0.000 2.498 22 I HA 0.377 4.541 4.170 -0.009 0.000 0.290 22 I C -1.092 175.008 176.117 -0.028 0.000 1.032 22 I CA -0.470 60.905 61.300 0.124 0.000 1.073 22 I CB 1.442 39.449 38.000 0.012 0.000 1.251 22 I HN 0.458 nan 8.210 nan 0.000 0.426 23 L N 7.229 128.231 121.223 -0.369 0.000 2.282 23 L HA 0.441 4.776 4.340 -0.009 0.000 0.288 23 L C -0.345 176.203 176.870 -0.536 0.000 1.033 23 L CA 0.099 54.437 54.840 -0.836 0.000 0.807 23 L CB 0.685 41.773 42.059 -1.619 0.000 1.209 23 L HN 0.528 nan 8.230 nan 0.000 0.423 24 N N 3.122 121.448 118.700 -0.623 0.000 2.417 24 N HA 0.545 5.279 4.740 -0.009 0.000 0.300 24 N C -1.530 173.692 175.510 -0.480 0.000 1.102 24 N CA -0.623 52.078 53.050 -0.582 0.000 0.886 24 N CB 1.646 39.523 38.487 -1.017 0.000 1.203 24 N HN 0.557 nan 8.380 nan 0.000 0.496 25 c N 3.303 121.781 118.600 -0.204 0.000 2.455 25 c HA 0.375 4.940 4.570 -0.009 0.000 0.321 25 c C -1.283 172.894 174.090 0.145 0.000 1.102 25 c CA -0.666 55.642 56.329 -0.034 0.000 1.413 25 c CB -1.301 41.177 42.510 -0.054 0.000 1.952 25 c HN 0.730 nan 8.230 nan 0.000 0.428 26 Y N 5.634 126.017 120.300 0.139 0.000 2.341 26 Y HA 0.653 5.197 4.550 -0.010 0.000 0.340 26 Y C -0.497 175.518 175.900 0.193 0.000 0.997 26 Y CA -0.422 57.810 58.100 0.220 0.000 1.149 26 Y CB 1.140 39.820 38.460 0.366 0.000 1.171 26 Y HN 0.514 nan 8.280 nan 0.000 0.494 27 V N 6.528 126.422 119.914 -0.033 0.000 2.444 27 V HA 0.585 4.699 4.120 -0.009 0.000 0.294 27 V C -0.205 175.918 176.094 0.048 0.000 1.022 27 V CA -0.468 61.823 62.300 -0.016 0.000 0.850 27 V CB 1.490 33.303 31.823 -0.017 0.000 0.992 27 V HN 0.886 nan 8.190 nan 0.000 0.426 28 T N 0.847 115.416 114.554 0.025 0.000 2.887 28 T HA 0.580 4.924 4.350 -0.009 0.000 0.292 28 T C -0.326 174.458 174.700 0.141 0.000 1.087 28 T CA -0.604 61.507 62.100 0.019 0.000 1.009 28 T CB 1.962 70.689 68.868 -0.235 0.000 1.203 28 T HN 0.416 nan 8.240 nan 0.000 0.518 29 Q N -0.583 119.238 119.800 0.036 0.000 2.494 29 Q HA -0.139 4.196 4.340 -0.009 0.000 0.272 29 Q C -0.569 175.501 176.000 0.117 0.000 1.145 29 Q CA 0.761 56.593 55.803 0.049 0.000 0.943 29 Q CB -2.505 26.261 28.738 0.046 0.000 1.338 29 Q HN 0.823 nan 8.270 nan 0.000 0.492 30 F N -1.806 118.181 119.950 0.061 0.000 2.507 30 F HA 0.868 5.389 4.527 -0.009 0.000 0.327 30 F C 0.054 176.003 175.800 0.248 0.000 1.068 30 F CA -1.060 56.919 58.000 -0.033 0.000 0.965 30 F CB 1.663 40.414 39.000 -0.416 0.000 1.192 30 F HN 0.037 nan 8.300 nan 0.000 0.476 31 H N 2.020 121.320 119.070 0.383 0.000 3.163 31 H HA 0.292 4.842 4.556 -0.010 0.000 0.322 31 H C -3.137 172.475 175.328 0.473 0.000 1.047 31 H CA -1.515 54.794 56.048 0.436 0.000 1.418 31 H CB 2.919 32.858 29.762 0.295 0.000 2.016 31 H HN 0.509 nan 8.280 nan 0.000 0.454 32 P HA 0.115 nan 4.420 nan 0.000 0.272 32 P C -2.180 175.170 177.300 0.084 0.000 1.240 32 P CA -1.141 62.027 63.100 0.113 0.000 0.791 32 P CB 0.864 32.611 31.700 0.079 0.000 0.978 33 P HA -0.123 nan 4.420 nan 0.000 0.223 33 P C 0.552 177.825 177.300 -0.046 0.000 1.151 33 P CA 1.251 63.988 63.100 -0.604 0.000 0.787 33 P CB -0.446 30.451 31.700 -1.339 0.000 0.788 34 H N 0.631 119.647 119.070 -0.090 0.000 3.046 34 H HA 0.352 4.902 4.556 -0.009 0.000 0.303 34 H C -0.334 174.996 175.328 0.004 0.000 1.002 34 H CA 0.383 56.395 56.048 -0.060 0.000 1.460 34 H CB -0.584 29.122 29.762 -0.094 0.000 1.493 34 H HN -0.022 nan 8.280 nan 0.000 0.559 35 I N 4.115 124.346 120.570 -0.566 0.000 2.827 35 I HA 0.278 4.442 4.170 -0.009 0.000 0.298 35 I C -1.265 174.553 176.117 -0.500 0.000 1.235 35 I CA -0.625 60.367 61.300 -0.515 0.000 1.021 35 I CB 1.921 39.573 38.000 -0.580 0.000 1.259 35 I HN 0.691 nan 8.210 nan 0.000 0.427 36 E N 6.904 126.881 120.200 -0.371 0.000 2.191 36 E HA 0.570 4.914 4.350 -0.009 0.000 0.263 36 E C -1.371 175.122 176.600 -0.178 0.000 0.881 36 E CA -0.463 55.797 56.400 -0.234 0.000 0.757 36 E CB 2.465 32.063 29.700 -0.169 0.000 1.147 36 E HN 0.362 nan 8.360 nan 0.000 0.414 37 I N 2.730 123.212 120.570 -0.147 0.000 2.436 37 I HA 0.245 4.409 4.170 -0.009 0.000 0.289 37 I C -0.285 175.774 176.117 -0.097 0.000 1.010 37 I CA -0.574 60.652 61.300 -0.124 0.000 1.098 37 I CB 1.549 39.476 38.000 -0.121 0.000 1.266 37 I HN 0.323 nan 8.210 nan 0.000 0.434 38 Q N 6.332 126.078 119.800 -0.090 0.000 2.345 38 Q HA 0.681 5.015 4.340 -0.009 0.000 0.268 38 Q C -1.149 174.800 176.000 -0.085 0.000 1.054 38 Q CA -0.936 54.820 55.803 -0.079 0.000 0.835 38 Q CB 3.345 32.043 28.738 -0.067 0.000 1.339 38 Q HN 0.545 nan 8.270 nan 0.000 0.447 39 M N 2.487 122.041 119.600 -0.078 0.000 2.364 39 M HA 0.497 4.971 4.480 -0.009 0.000 0.334 39 M C -1.184 175.089 176.300 -0.045 0.000 1.107 39 M CA -0.944 54.310 55.300 -0.077 0.000 0.988 39 M CB 1.453 33.995 32.600 -0.097 0.000 1.673 39 M HN 0.221 nan 8.290 nan 0.000 0.441 40 L N 2.743 123.943 121.223 -0.038 0.000 2.365 40 L HA 0.557 4.891 4.340 -0.009 0.000 0.273 40 L C -0.409 176.445 176.870 -0.026 0.000 1.000 40 L CA -0.388 54.431 54.840 -0.035 0.000 0.819 40 L CB 1.728 43.748 42.059 -0.065 0.000 1.284 40 L HN 0.726 nan 8.230 nan 0.000 0.418 41 K N 3.837 124.198 120.400 -0.065 0.000 2.339 41 K HA 0.287 4.602 4.320 -0.009 0.000 0.264 41 K C -0.244 176.251 176.600 -0.176 0.000 0.986 41 K CA -0.351 55.788 56.287 -0.247 0.000 0.866 41 K CB 0.595 33.000 32.500 -0.158 0.000 1.103 41 K HN 0.578 nan 8.250 nan 0.000 0.441 42 N N 3.235 121.821 118.700 -0.190 0.000 2.727 42 N HA -0.213 4.522 4.740 -0.009 0.000 0.249 42 N C 0.532 176.032 175.510 -0.017 0.000 1.048 42 N CA 1.486 54.492 53.050 -0.074 0.000 0.714 42 N CB -1.336 37.106 38.487 -0.074 0.000 0.959 42 N HN 1.105 nan 8.380 nan 0.000 0.544 43 G N -1.895 106.907 108.800 0.004 0.000 2.179 43 G HA2 -0.341 3.613 3.960 -0.009 0.000 0.260 43 G HA3 -0.341 3.613 3.960 -0.009 0.000 0.260 43 G C -0.117 174.781 174.900 -0.003 0.000 0.977 43 G CA 0.786 45.899 45.100 0.021 0.000 0.641 43 G HN 0.377 nan 8.290 nan 0.000 0.533 44 K N 0.669 121.058 120.400 -0.018 0.000 2.244 44 K HA 0.416 4.731 4.320 -0.009 0.000 0.260 44 K C 0.269 176.859 176.600 -0.017 0.000 0.951 44 K CA -0.930 55.348 56.287 -0.015 0.000 0.826 44 K CB 1.870 34.362 32.500 -0.012 0.000 1.108 44 K HN 0.300 nan 8.250 nan 0.000 0.433 45 K N 3.225 123.615 120.400 -0.016 0.000 2.491 45 K HA 0.026 4.340 4.320 -0.009 0.000 0.279 45 K C -0.211 176.383 176.600 -0.010 0.000 1.026 45 K CA 0.087 56.363 56.287 -0.019 0.000 1.070 45 K CB 0.221 32.709 32.500 -0.021 0.000 0.887 45 K HN 0.514 nan 8.250 nan 0.000 0.481 46 I N 8.252 128.817 120.570 -0.009 0.000 2.352 46 I HA 0.066 4.230 4.170 -0.009 0.000 0.290 46 I C -1.498 174.610 176.117 -0.016 0.000 1.036 46 I CA -1.995 59.306 61.300 0.002 0.000 1.336 46 I CB 1.316 39.325 38.000 0.015 0.000 1.407 46 I HN 0.616 nan 8.210 nan 0.000 0.497 47 P HA -0.109 nan 4.420 nan 0.000 0.217 47 P C 0.266 177.548 177.300 -0.030 0.000 1.154 47 P CA 0.905 63.994 63.100 -0.019 0.000 0.841 47 P CB 0.190 31.884 31.700 -0.010 0.000 0.788 48 K N 0.895 121.277 120.400 -0.030 0.000 2.291 48 K HA 0.310 4.624 4.320 -0.009 0.000 0.242 48 K C -1.406 175.147 176.600 -0.078 0.000 1.098 48 K CA -0.523 55.737 56.287 -0.046 0.000 1.036 48 K CB -0.684 31.798 32.500 -0.030 0.000 1.655 48 K HN -0.220 nan 8.250 nan 0.000 0.432 49 V N 3.634 123.487 119.914 -0.101 0.000 2.378 49 V HA 0.333 4.447 4.120 -0.009 0.000 0.288 49 V C -0.134 175.841 176.094 -0.199 0.000 1.016 49 V CA -0.889 61.320 62.300 -0.153 0.000 0.840 49 V CB 1.466 33.216 31.823 -0.123 0.000 0.994 49 V HN 0.612 nan 8.190 nan 0.000 0.431 50 E N 4.497 124.484 120.200 -0.355 0.000 2.277 50 E HA 0.564 4.908 4.350 -0.009 0.000 0.274 50 E C -0.664 175.736 176.600 -0.334 0.000 1.022 50 E CA -0.527 55.640 56.400 -0.388 0.000 0.853 50 E CB 1.159 30.528 29.700 -0.552 0.000 1.086 50 E HN 0.441 nan 8.360 nan 0.000 0.397 51 M N 1.898 121.418 119.600 -0.133 0.000 2.321 51 M HA 0.237 4.711 4.480 -0.009 0.000 0.315 51 M C -0.186 176.149 176.300 0.059 0.000 1.052 51 M CA -0.803 54.485 55.300 -0.020 0.000 0.936 51 M CB 1.441 34.031 32.600 -0.017 0.000 1.639 51 M HN 0.557 nan 8.290 nan 0.000 0.433 52 S N 1.638 117.415 115.700 0.128 0.000 2.589 52 S HA 0.224 4.688 4.470 -0.009 0.000 0.265 52 S C -0.040 174.610 174.600 0.083 0.000 1.342 52 S CA -0.492 57.784 58.200 0.126 0.000 1.005 52 S CB 0.617 63.909 63.200 0.154 0.000 0.909 52 S HN 0.630 nan 8.310 nan 0.000 0.555 53 D N 0.812 121.252 120.400 0.065 0.000 2.400 53 D HA 0.079 4.713 4.640 -0.009 0.000 0.238 53 D C -0.010 176.310 176.300 0.033 0.000 1.157 53 D CA 0.399 54.427 54.000 0.046 0.000 0.889 53 D CB 0.429 41.251 40.800 0.037 0.000 1.199 53 D HN 0.583 nan 8.370 nan 0.000 0.436 54 M N 0.979 120.602 119.600 0.038 0.000 2.277 54 M HA 0.163 4.637 4.480 -0.009 0.000 0.350 54 M C -0.563 175.731 176.300 -0.011 0.000 1.180 54 M CA 0.117 55.437 55.300 0.033 0.000 1.103 54 M CB 0.767 33.427 32.600 0.100 0.000 1.577 54 M HN 0.199 nan 8.290 nan 0.000 0.459 55 S N 3.068 118.628 115.700 -0.233 0.000 2.667 55 S HA 0.811 5.275 4.470 -0.009 0.000 0.292 55 S C -1.236 173.148 174.600 -0.360 0.000 1.126 55 S CA -0.698 57.279 58.200 -0.373 0.000 0.881 55 S CB 1.694 64.473 63.200 -0.702 0.000 1.132 55 S HN 0.630 nan 8.310 nan 0.000 0.492 56 F N -0.892 118.857 119.950 -0.334 0.000 2.620 56 F HA 0.900 5.422 4.527 -0.008 0.000 0.320 56 F C -0.308 175.481 175.800 -0.019 0.000 1.069 56 F CA -0.800 56.983 58.000 -0.361 0.000 0.953 56 F CB 0.878 39.334 39.000 -0.906 0.000 1.322 56 F HN 0.417 nan 8.300 nan 0.000 0.479 57 S N 0.584 116.376 115.700 0.154 0.000 2.745 57 S HA 0.304 4.768 4.470 -0.009 0.000 0.292 57 S C 0.762 175.301 174.600 -0.102 0.000 1.133 57 S CA -0.877 57.326 58.200 0.005 0.000 0.998 57 S CB 1.652 64.842 63.200 -0.016 0.000 1.087 57 S HN 0.809 nan 8.310 nan 0.000 0.551 58 K N 0.850 121.119 120.400 -0.219 0.000 2.360 58 K HA -0.136 4.178 4.320 -0.009 0.000 0.201 58 K C 0.811 177.074 176.600 -0.562 0.000 1.046 58 K CA 1.478 57.535 56.287 -0.383 0.000 0.945 58 K CB -0.095 32.234 32.500 -0.286 0.000 0.750 58 K HN 0.623 nan 8.250 nan 0.000 0.464 59 D N -1.867 118.331 120.400 -0.337 0.000 2.328 59 D HA -0.128 4.506 4.640 -0.009 0.000 0.226 59 D C -0.152 176.067 176.300 -0.135 0.000 1.066 59 D CA 0.089 53.922 54.000 -0.278 0.000 0.861 59 D CB -0.429 40.313 40.800 -0.096 0.000 0.912 59 D HN 0.449 nan 8.370 nan 0.000 0.521 60 W N -0.137 121.192 121.300 0.047 0.000 1.440 60 W HA -0.290 4.367 4.660 -0.005 0.000 0.242 60 W C 0.478 176.916 176.519 -0.134 0.000 0.991 60 W CA 0.409 57.718 57.345 -0.059 0.000 0.407 60 W CB -2.253 27.126 29.460 -0.135 0.000 1.999 60 W HN 0.198 nan 8.180 nan 0.000 1.219 61 S N 0.766 116.533 115.700 0.111 0.000 2.592 61 S HA 0.655 5.120 4.470 -0.009 0.000 0.271 61 S C -0.297 174.187 174.600 -0.193 0.000 1.326 61 S CA -0.583 57.643 58.200 0.043 0.000 1.024 61 S CB 0.994 64.231 63.200 0.062 0.000 0.921 61 S HN 0.071 nan 8.310 nan 0.000 0.527 62 F N 1.347 121.099 119.950 -0.330 0.000 2.403 62 F HA 0.623 5.145 4.527 -0.008 0.000 0.326 62 F C 0.129 175.539 175.800 -0.650 0.000 1.081 62 F CA -0.607 57.060 58.000 -0.555 0.000 1.041 62 F CB 1.126 39.594 39.000 -0.887 0.000 1.234 62 F HN 0.778 nan 8.300 nan 0.000 0.503 63 Y N 0.301 120.500 120.300 -0.167 0.000 2.571 63 Y HA 0.827 5.373 4.550 -0.008 0.000 0.341 63 Y C -1.602 174.426 175.900 0.213 0.000 1.076 63 Y CA -1.700 56.399 58.100 -0.001 0.000 1.029 63 Y CB 1.609 40.039 38.460 -0.050 0.000 1.308 63 Y HN 0.630 nan 8.280 nan 0.000 0.461 64 I N 2.611 123.415 120.570 0.391 0.000 2.828 64 I HA 0.499 4.664 4.170 -0.009 0.000 0.295 64 I C -2.315 174.023 176.117 0.368 0.000 1.459 64 I CA -1.070 60.420 61.300 0.318 0.000 1.015 64 I CB 2.309 40.477 38.000 0.281 0.000 1.345 64 I HN 0.823 nan 8.210 nan 0.000 0.449 65 L N 6.897 128.323 121.223 0.338 0.000 2.325 65 L HA 0.881 5.215 4.340 -0.009 0.000 0.281 65 L C -0.665 176.337 176.870 0.220 0.000 1.004 65 L CA 0.000 55.038 54.840 0.330 0.000 0.823 65 L CB 1.394 43.640 42.059 0.311 0.000 1.236 65 L HN 0.629 nan 8.230 nan 0.000 0.415 66 A N 3.768 126.673 122.820 0.142 0.000 2.312 66 A HA 0.793 5.107 4.320 -0.009 0.000 0.326 66 A C -1.139 176.478 177.584 0.054 0.000 1.172 66 A CA -0.191 51.874 52.037 0.047 0.000 0.821 66 A CB 0.341 19.324 19.000 -0.029 0.000 1.166 66 A HN 1.017 nan 8.150 nan 0.000 0.493 67 H N -1.586 117.426 119.070 -0.096 0.000 3.046 67 H HA 0.825 5.376 4.556 -0.009 0.000 0.361 67 H C -0.821 174.432 175.328 -0.125 0.000 1.235 67 H CA -0.306 55.655 56.048 -0.145 0.000 1.146 67 H CB 1.662 31.345 29.762 -0.132 0.000 1.859 67 H HN 0.592 nan 8.280 nan 0.000 0.548 68 T N 0.718 115.215 114.554 -0.095 0.000 2.894 68 T HA 0.255 4.599 4.350 -0.009 0.000 0.309 68 T C -1.164 173.524 174.700 -0.020 0.000 1.208 68 T CA -0.854 61.189 62.100 -0.094 0.000 1.016 68 T CB 1.466 70.260 68.868 -0.123 0.000 1.192 68 T HN 0.748 nan 8.240 nan 0.000 0.491 69 E N 2.326 122.547 120.200 0.034 0.000 2.360 69 E HA 0.493 4.837 4.350 -0.009 0.000 0.269 69 E C -0.733 175.959 176.600 0.152 0.000 1.022 69 E CA -0.178 56.275 56.400 0.088 0.000 0.887 69 E CB 0.540 30.274 29.700 0.058 0.000 0.990 69 E HN 0.442 nan 8.360 nan 0.000 0.426 70 F N -1.180 118.672 119.950 -0.163 0.000 2.678 70 F HA 0.437 4.958 4.527 -0.010 0.000 0.308 70 F C -1.304 174.400 175.800 -0.160 0.000 1.118 70 F CA -1.176 56.701 58.000 -0.206 0.000 0.959 70 F CB 1.289 39.993 39.000 -0.493 0.000 1.305 70 F HN 0.077 nan 8.300 nan 0.000 0.443 71 T N 4.590 118.915 114.554 -0.381 0.000 2.912 71 T HA 0.431 4.775 4.350 -0.009 0.000 0.326 71 T C -2.811 171.670 174.700 -0.363 0.000 1.080 71 T CA -1.127 60.724 62.100 -0.415 0.000 1.000 71 T CB 0.993 69.774 68.868 -0.146 0.000 1.008 71 T HN 0.455 nan 8.240 nan 0.000 0.473 72 P HA 0.201 nan 4.420 nan 0.000 0.268 72 P C -0.033 177.319 177.300 0.087 0.000 1.205 72 P CA -0.069 62.962 63.100 -0.116 0.000 0.771 72 P CB 0.636 32.312 31.700 -0.041 0.000 0.858 73 T N -2.462 112.232 114.554 0.234 0.000 2.888 73 T HA 0.252 4.596 4.350 -0.009 0.000 0.288 73 T C 1.063 175.872 174.700 0.182 0.000 1.063 73 T CA -0.689 61.509 62.100 0.162 0.000 1.010 73 T CB 1.613 70.561 68.868 0.133 0.000 1.214 73 T HN 0.386 nan 8.240 nan 0.000 0.533 74 E N 0.024 120.294 120.200 0.117 0.000 2.085 74 E HA -0.178 4.167 4.350 -0.009 0.000 0.194 74 E C 1.588 178.250 176.600 0.103 0.000 0.994 74 E CA 2.066 58.523 56.400 0.095 0.000 0.801 74 E CB -0.130 29.606 29.700 0.060 0.000 0.743 74 E HN 0.852 nan 8.360 nan 0.000 0.453 75 T N -2.378 112.239 114.554 0.104 0.000 2.975 75 T HA 0.097 4.441 4.350 -0.009 0.000 0.257 75 T C 0.202 174.958 174.700 0.092 0.000 1.003 75 T CA -0.493 61.656 62.100 0.083 0.000 0.932 75 T CB 0.246 69.145 68.868 0.051 0.000 1.087 75 T HN -0.142 nan 8.240 nan 0.000 0.512 76 D N 3.065 123.544 120.400 0.132 0.000 2.389 76 D HA 0.295 4.929 4.640 -0.009 0.000 0.247 76 D C -0.265 176.100 176.300 0.109 0.000 1.128 76 D CA 0.495 54.539 54.000 0.074 0.000 0.884 76 D CB 1.388 42.250 40.800 0.103 0.000 1.194 76 D HN 0.176 nan 8.370 nan 0.000 0.441 77 T N 2.518 117.049 114.554 -0.038 0.000 2.795 77 T HA 0.386 4.731 4.350 -0.009 0.000 0.282 77 T C -0.431 174.193 174.700 -0.125 0.000 0.980 77 T CA -0.378 61.775 62.100 0.087 0.000 1.012 77 T CB 0.429 69.372 68.868 0.124 0.000 0.936 77 T HN 0.125 nan 8.240 nan 0.000 0.457 78 Y N 0.861 121.359 120.300 0.331 0.000 2.485 78 Y HA 0.709 5.254 4.550 -0.009 0.000 0.345 78 Y C 0.237 176.200 175.900 0.105 0.000 0.998 78 Y CA -0.909 57.285 58.100 0.157 0.000 1.059 78 Y CB 1.966 40.427 38.460 0.001 0.000 1.234 78 Y HN 0.837 nan 8.280 nan 0.000 0.461 79 A N 0.665 123.513 122.820 0.047 0.000 2.609 79 A HA 0.696 5.010 4.320 -0.009 0.000 0.291 79 A C -1.880 175.611 177.584 -0.156 0.000 1.096 79 A CA -0.735 51.178 52.037 -0.206 0.000 0.684 79 A CB 1.218 19.787 19.000 -0.719 0.000 1.282 79 A HN 0.829 nan 8.150 nan 0.000 0.412 80 c N 0.920 119.418 118.600 -0.170 0.000 2.408 80 c HA 0.834 5.399 4.570 -0.009 0.000 0.321 80 c C -0.135 173.875 174.090 -0.134 0.000 1.245 80 c CA -0.466 55.787 56.329 -0.126 0.000 1.523 80 c CB 0.511 42.970 42.510 -0.085 0.000 2.178 80 c HN 0.877 nan 8.230 nan 0.000 0.488 81 R N 4.707 125.138 120.500 -0.115 0.000 2.437 81 R HA 0.758 5.092 4.340 -0.009 0.000 0.310 81 R C -1.737 174.509 176.300 -0.090 0.000 0.955 81 R CA -0.338 55.703 56.100 -0.099 0.000 0.851 81 R CB 1.534 31.782 30.300 -0.088 0.000 1.161 81 R HN 0.647 nan 8.270 nan 0.000 0.446 82 V N 4.836 124.700 119.914 -0.083 0.000 2.487 82 V HA 0.354 4.468 4.120 -0.009 0.000 0.298 82 V C -0.425 175.622 176.094 -0.079 0.000 1.028 82 V CA -0.782 61.456 62.300 -0.104 0.000 0.860 82 V CB 1.728 33.476 31.823 -0.125 0.000 0.991 82 V HN 0.673 nan 8.190 nan 0.000 0.427 83 K N 4.420 124.765 120.400 -0.092 0.000 2.274 83 K HA 0.548 4.862 4.320 -0.009 0.000 0.262 83 K C -1.135 175.431 176.600 -0.057 0.000 0.961 83 K CA -0.541 55.709 56.287 -0.061 0.000 0.833 83 K CB 0.861 33.323 32.500 -0.063 0.000 1.102 83 K HN 0.925 nan 8.250 nan 0.000 0.436 84 H N 2.895 121.893 119.070 -0.119 0.000 3.038 84 H HA 0.097 4.647 4.556 -0.009 0.000 0.362 84 H C -0.523 174.794 175.328 -0.019 0.000 1.167 84 H CA -0.439 55.542 56.048 -0.111 0.000 1.197 84 H CB 2.111 31.784 29.762 -0.148 0.000 1.840 84 H HN 0.710 nan 8.280 nan 0.000 0.540 85 D N 1.731 121.805 120.400 -0.542 0.000 2.263 85 D HA -0.151 4.483 4.640 -0.009 0.000 0.208 85 D C 1.934 178.189 176.300 -0.075 0.000 0.971 85 D CA 1.696 55.547 54.000 -0.248 0.000 0.867 85 D CB 0.112 40.776 40.800 -0.226 0.000 0.929 85 D HN 0.566 nan 8.370 nan 0.000 0.492 86 S N -0.974 114.769 115.700 0.072 0.000 2.474 86 S HA -0.073 4.392 4.470 -0.009 0.000 0.235 86 S C 0.902 175.588 174.600 0.144 0.000 0.997 86 S CA 0.355 58.684 58.200 0.214 0.000 0.949 86 S CB -0.130 63.307 63.200 0.396 0.000 0.766 86 S HN 0.124 nan 8.310 nan 0.000 0.517 87 M N 0.307 119.979 119.600 0.121 0.000 2.456 87 M HA 0.605 5.079 4.480 -0.009 0.000 0.324 87 M C 1.026 177.353 176.300 0.043 0.000 1.124 87 M CA -0.330 55.016 55.300 0.077 0.000 0.959 87 M CB 2.046 34.692 32.600 0.077 0.000 1.692 87 M HN 0.090 nan 8.290 nan 0.000 0.444 88 A N 1.886 124.727 122.820 0.035 0.000 1.969 88 A HA 0.038 4.352 4.320 -0.009 0.000 0.218 88 A C 0.647 178.242 177.584 0.018 0.000 1.169 88 A CA 1.344 53.395 52.037 0.023 0.000 0.635 88 A CB 0.059 19.072 19.000 0.022 0.000 0.810 88 A HN 0.841 nan 8.150 nan 0.000 0.445 89 E N -0.895 119.318 120.200 0.021 0.000 2.343 89 E HA 0.419 4.764 4.350 -0.009 0.000 0.270 89 E C -2.885 173.724 176.600 0.015 0.000 0.895 89 E CA -2.499 53.911 56.400 0.016 0.000 0.767 89 E CB 1.703 31.414 29.700 0.018 0.000 1.248 89 E HN -0.003 nan 8.360 nan 0.000 0.440 90 P HA 0.034 nan 4.420 nan 0.000 0.268 90 P C -1.000 176.300 177.300 -0.000 0.000 1.204 90 P CA -0.089 63.008 63.100 -0.005 0.000 0.768 90 P CB 0.415 32.105 31.700 -0.016 0.000 0.842 91 K N 2.030 122.427 120.400 -0.006 0.000 2.211 91 K HA 0.398 4.712 4.320 -0.009 0.000 0.275 91 K C -0.812 175.776 176.600 -0.020 0.000 1.024 91 K CA -0.107 56.181 56.287 0.001 0.000 0.887 91 K CB 0.197 32.701 32.500 0.007 0.000 1.084 91 K HN 0.299 nan 8.250 nan 0.000 0.463 92 T N 3.756 118.304 114.554 -0.010 0.000 2.758 92 T HA 0.408 4.753 4.350 -0.009 0.000 0.285 92 T C -0.909 173.760 174.700 -0.051 0.000 0.981 92 T CA -0.698 61.357 62.100 -0.075 0.000 0.965 92 T CB 1.027 69.835 68.868 -0.100 0.000 0.927 92 T HN 0.286 nan 8.240 nan 0.000 0.448 93 V N 4.339 124.191 119.914 -0.103 0.000 2.417 93 V HA 0.387 4.502 4.120 -0.009 0.000 0.291 93 V C -0.851 175.189 176.094 -0.090 0.000 1.024 93 V CA -1.023 61.277 62.300 -0.000 0.000 0.861 93 V CB 0.801 32.654 31.823 0.049 0.000 0.985 93 V HN 0.797 nan 8.190 nan 0.000 0.436 94 Y N 2.309 122.673 120.300 0.106 0.000 2.299 94 Y HA 0.275 4.819 4.550 -0.010 0.000 0.326 94 Y C 0.136 176.166 175.900 0.217 0.000 1.164 94 Y CA -0.085 58.103 58.100 0.147 0.000 1.234 94 Y CB 0.865 39.388 38.460 0.104 0.000 1.219 94 Y HN 0.750 nan 8.280 nan 0.000 0.497 95 W N 5.109 126.523 121.300 0.191 0.000 2.308 95 W HA 0.124 4.778 4.660 -0.010 0.000 0.324 95 W C -0.634 175.997 176.519 0.187 0.000 1.387 95 W CA -0.558 56.882 57.345 0.159 0.000 1.250 95 W CB 0.313 29.854 29.460 0.135 0.000 1.257 95 W HN 0.391 nan 8.180 nan 0.000 0.554 96 D N 5.855 126.092 120.400 -0.271 0.000 2.440 96 D HA 0.126 4.761 4.640 -0.009 0.000 0.239 96 D C 1.299 177.143 176.300 -0.760 0.000 1.084 96 D CA -0.518 53.231 54.000 -0.417 0.000 0.843 96 D CB 1.067 41.788 40.800 -0.132 0.000 1.097 96 D HN 0.668 nan 8.370 nan 0.000 0.531 97 R N 2.248 122.121 120.500 -1.045 0.000 2.328 97 R HA -0.031 4.303 4.340 -0.009 0.000 0.207 97 R C -0.179 175.970 176.300 -0.253 0.000 1.056 97 R CA 0.934 56.531 56.100 -0.839 0.000 1.016 97 R CB 0.153 30.000 30.300 -0.755 0.000 0.872 97 R HN 0.108 nan 8.270 nan 0.000 0.471 98 D N 0.015 120.295 120.400 -0.200 0.000 2.349 98 D HA 0.178 4.812 4.640 -0.009 0.000 0.214 98 D C 0.458 176.738 176.300 -0.034 0.000 1.063 98 D CA 0.522 54.475 54.000 -0.079 0.000 0.847 98 D CB 0.344 41.102 40.800 -0.071 0.000 0.933 98 D HN 0.302 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.584 119.600 -0.027 0.000 2.572 99 M HA 0.000 4.474 4.480 -0.009 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411