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 3l9r_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQRPPKIQVY SRHPPEDGKP NYLNcYVYGF HPPQIEIDLL KNGEKIKSEQ DATA SEQUENCE SDLSFSKDWS FYLLSHAEFT PNSKDQYScR VKHVTLEQPR IVKWDRDL 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 0.000 176.140 176.117 0.038 0.000 1.063 1 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 1 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 2 Q N 2.559 122.409 119.800 0.083 0.000 2.333 2 Q HA 0.653 4.992 4.340 -0.000 0.000 0.265 2 Q C -1.323 174.778 176.000 0.168 0.000 0.989 2 Q CA -0.804 55.100 55.803 0.168 0.000 0.842 2 Q CB 2.555 31.370 28.738 0.129 0.000 1.262 2 Q HN 0.479 nan 8.270 nan 0.000 0.451 3 R N 2.743 123.397 120.500 0.256 0.000 2.513 3 R HA 0.435 4.775 4.340 -0.000 0.000 0.301 3 R C -2.531 173.924 176.300 0.258 0.000 0.968 3 R CA -1.854 54.369 56.100 0.205 0.000 0.872 3 R CB 1.591 31.989 30.300 0.164 0.000 1.177 3 R HN 0.380 nan 8.270 nan 0.000 0.444 4 P HA 0.125 nan 4.420 nan 0.000 0.274 4 P C -2.546 174.753 177.300 -0.002 0.000 1.237 4 P CA -1.505 61.666 63.100 0.119 0.000 0.793 4 P CB 0.240 31.992 31.700 0.088 0.000 0.977 5 P HA 0.206 nan 4.420 nan 0.000 0.275 5 P C -0.579 176.615 177.300 -0.177 0.000 1.228 5 P CA -0.004 63.002 63.100 -0.157 0.000 0.786 5 P CB 0.724 32.210 31.700 -0.356 0.000 0.927 6 K N 2.503 122.701 120.400 -0.336 0.000 2.185 6 K HA 0.568 4.888 4.320 -0.000 0.000 0.269 6 K C -0.168 176.234 176.600 -0.330 0.000 0.987 6 K CA -0.603 55.412 56.287 -0.454 0.000 0.865 6 K CB 0.974 32.947 32.500 -0.879 0.000 1.090 6 K HN 0.421 nan 8.250 nan 0.000 0.450 7 I N 2.363 122.887 120.570 -0.076 0.000 2.465 7 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 7 I C -0.726 175.509 176.117 0.197 0.000 1.014 7 I CA -0.780 60.562 61.300 0.070 0.000 1.093 7 I CB 2.024 40.046 38.000 0.036 0.000 1.267 7 I HN 0.465 nan 8.210 nan 0.000 0.431 8 Q N 4.464 124.458 119.800 0.323 0.000 2.331 8 Q HA 0.691 5.031 4.340 -0.000 0.000 0.272 8 Q C -1.838 174.407 176.000 0.407 0.000 1.062 8 Q CA -0.529 55.513 55.803 0.398 0.000 0.806 8 Q CB 2.690 31.746 28.738 0.530 0.000 1.312 8 Q HN 0.461 nan 8.270 nan 0.000 0.431 9 V N 4.974 125.118 119.914 0.384 0.000 2.531 9 V HA 0.723 4.843 4.120 -0.000 0.000 0.301 9 V C -1.382 174.978 176.094 0.444 0.000 1.034 9 V CA -0.629 61.829 62.300 0.263 0.000 0.865 9 V CB 1.058 33.018 31.823 0.227 0.000 0.995 9 V HN 0.761 nan 8.190 nan 0.000 0.424 10 Y N 1.465 121.865 120.300 0.166 0.000 2.624 10 Y HA 0.787 5.337 4.550 -0.000 0.000 0.334 10 Y C -0.198 175.714 175.900 0.020 0.000 1.155 10 Y CA -1.294 56.929 58.100 0.205 0.000 1.046 10 Y CB 1.128 39.677 38.460 0.148 0.000 1.316 10 Y HN 0.558 nan 8.280 nan 0.000 0.457 11 S N 0.918 116.766 115.700 0.246 0.000 2.616 11 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 11 S C 0.754 175.460 174.600 0.176 0.000 1.234 11 S CA -0.640 57.620 58.200 0.100 0.000 1.028 11 S CB 2.118 65.463 63.200 0.240 0.000 0.988 11 S HN 0.935 nan 8.310 nan 0.000 0.522 12 R N 0.942 121.508 120.500 0.109 0.000 2.073 12 R HA 0.056 4.396 4.340 -0.000 0.000 0.229 12 R C 0.218 176.421 176.300 -0.162 0.000 1.120 12 R CA 1.470 57.553 56.100 -0.029 0.000 0.967 12 R CB -0.383 29.882 30.300 -0.058 0.000 0.862 12 R HN 0.821 nan 8.270 nan 0.000 0.436 13 H N -0.096 119.071 119.070 0.161 0.000 2.670 13 H HA 0.359 4.915 4.556 -0.000 0.000 0.361 13 H C -2.293 173.111 175.328 0.126 0.000 1.169 13 H CA -2.719 53.399 56.048 0.118 0.000 1.198 13 H CB 1.392 31.204 29.762 0.083 0.000 1.700 13 H HN 0.037 nan 8.280 nan 0.000 0.542 14 P HA 0.001 nan 4.420 nan 0.000 0.261 14 P C -2.470 174.938 177.300 0.179 0.000 1.183 14 P CA -0.814 62.398 63.100 0.186 0.000 0.761 14 P CB -0.434 31.344 31.700 0.129 0.000 0.785 15 P HA 0.162 nan 4.420 nan 0.000 0.271 15 P C -0.336 177.037 177.300 0.122 0.000 1.220 15 P CA 0.402 63.631 63.100 0.215 0.000 0.768 15 P CB 1.138 33.112 31.700 0.457 0.000 0.848 16 E N 1.819 122.047 120.200 0.048 0.000 2.241 16 E HA 0.159 4.509 4.350 -0.000 0.000 0.263 16 E C -0.859 175.736 176.600 -0.008 0.000 0.882 16 E CA -0.775 55.636 56.400 0.018 0.000 0.769 16 E CB 1.457 31.151 29.700 -0.009 0.000 1.185 16 E HN 0.407 nan 8.360 nan 0.000 0.415 17 D N 1.339 121.747 120.400 0.014 0.000 2.581 17 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 17 D C 1.218 177.504 176.300 -0.025 0.000 1.145 17 D CA 1.469 55.474 54.000 0.007 0.000 0.866 17 D CB 0.650 41.463 40.800 0.022 0.000 1.151 17 D HN 0.852 nan 8.370 nan 0.000 0.500 18 G N 1.369 110.141 108.800 -0.047 0.000 2.143 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 18 G C 0.394 175.241 174.900 -0.089 0.000 0.981 18 G CA 0.435 45.500 45.100 -0.058 0.000 0.665 18 G HN 0.582 nan 8.290 nan 0.000 0.528 19 K N 0.734 121.061 120.400 -0.122 0.000 2.235 19 K HA 0.652 4.972 4.320 -0.000 0.000 0.266 19 K C -2.400 174.065 176.600 -0.225 0.000 0.980 19 K CA -1.619 54.583 56.287 -0.141 0.000 0.849 19 K CB 1.525 33.958 32.500 -0.111 0.000 1.098 19 K HN 0.153 nan 8.250 nan 0.000 0.445 20 P HA 0.222 nan 4.420 nan 0.000 0.266 20 P C -0.545 176.563 177.300 -0.321 0.000 1.195 20 P CA 0.083 63.014 63.100 -0.282 0.000 0.768 20 P CB 0.478 32.050 31.700 -0.212 0.000 0.838 21 N N 0.925 119.368 118.700 -0.427 0.000 3.364 21 N HA 0.363 5.103 4.740 -0.000 0.000 0.294 21 N C -1.804 173.523 175.510 -0.305 0.000 1.562 21 N CA -0.457 52.422 53.050 -0.286 0.000 0.862 21 N CB 0.856 39.145 38.487 -0.330 0.000 1.691 21 N HN 0.151 nan 8.380 nan 0.000 0.572 22 Y N 0.287 120.758 120.300 0.285 0.000 2.425 22 Y HA 0.549 5.099 4.550 -0.000 0.000 0.344 22 Y C -0.324 175.556 175.900 -0.034 0.000 0.969 22 Y CA -0.789 57.437 58.100 0.209 0.000 1.052 22 Y CB 1.748 40.281 38.460 0.122 0.000 1.215 22 Y HN 0.307 nan 8.280 nan 0.000 0.451 23 L N 4.294 125.303 121.223 -0.356 0.000 2.289 23 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 23 L C -1.100 175.501 176.870 -0.449 0.000 1.049 23 L CA -0.414 53.891 54.840 -0.890 0.000 0.804 23 L CB 0.526 41.664 42.059 -1.534 0.000 1.195 23 L HN 0.586 nan 8.230 nan 0.000 0.428 24 N N 3.520 121.893 118.700 -0.545 0.000 2.372 24 N HA 0.355 5.095 4.740 -0.000 0.000 0.285 24 N C -1.437 173.750 175.510 -0.538 0.000 1.008 24 N CA -0.287 52.430 53.050 -0.555 0.000 0.880 24 N CB 1.801 39.710 38.487 -0.963 0.000 1.239 24 N HN 0.576 nan 8.380 nan 0.000 0.484 25 c N 4.141 122.608 118.600 -0.222 0.000 2.293 25 c HA 0.423 4.993 4.570 -0.000 0.000 0.323 25 c C -0.887 173.295 174.090 0.153 0.000 1.240 25 c CA -0.721 55.584 56.329 -0.040 0.000 1.497 25 c CB -1.307 41.198 42.510 -0.008 0.000 2.171 25 c HN 0.646 nan 8.230 nan 0.000 0.465 26 Y N 5.847 126.232 120.300 0.142 0.000 2.353 26 Y HA 0.645 5.195 4.550 -0.000 0.000 0.340 26 Y C -0.568 175.574 175.900 0.404 0.000 0.972 26 Y CA -0.550 57.715 58.100 0.276 0.000 1.157 26 Y CB 1.091 39.759 38.460 0.346 0.000 1.157 26 Y HN 0.501 nan 8.280 nan 0.000 0.495 27 V N 8.921 128.878 119.914 0.071 0.000 2.444 27 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 27 V C -1.165 175.076 176.094 0.244 0.000 1.022 27 V CA -0.784 61.577 62.300 0.102 0.000 0.850 27 V CB 0.665 32.508 31.823 0.033 0.000 0.992 27 V HN 0.677 nan 8.190 nan 0.000 0.426 28 Y N 0.998 121.315 120.300 0.028 0.000 2.689 28 Y HA 0.792 5.342 4.550 -0.000 0.000 0.333 28 Y C 0.595 176.584 175.900 0.148 0.000 1.208 28 Y CA -0.886 57.252 58.100 0.064 0.000 1.055 28 Y CB 1.336 39.577 38.460 -0.365 0.000 1.304 28 Y HN 0.933 nan 8.280 nan 0.000 0.455 29 G N 0.193 109.059 108.800 0.111 0.000 2.159 29 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 29 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 29 G C -0.348 174.588 174.900 0.059 0.000 0.977 29 G CA 0.254 45.378 45.100 0.040 0.000 0.652 29 G HN 1.300 nan 8.290 nan 0.000 0.531 30 F N -0.546 119.452 119.950 0.080 0.000 2.411 30 F HA 0.924 5.450 4.527 -0.000 0.000 0.324 30 F C 0.177 176.192 175.800 0.359 0.000 1.086 30 F CA -1.518 56.523 58.000 0.068 0.000 1.028 30 F CB 1.294 40.147 39.000 -0.245 0.000 1.284 30 F HN 0.197 nan 8.300 nan 0.000 0.501 31 H N 0.400 119.785 119.070 0.525 0.000 3.140 31 H HA 0.265 4.821 4.556 -0.000 0.000 0.336 31 H C -3.006 172.621 175.328 0.498 0.000 1.142 31 H CA -1.301 55.068 56.048 0.534 0.000 1.308 31 H CB 2.822 32.768 29.762 0.307 0.000 1.970 31 H HN 0.466 nan 8.280 nan 0.000 0.521 32 P HA 0.093 nan 4.420 nan 0.000 0.274 32 P C -2.236 175.115 177.300 0.084 0.000 1.260 32 P CA -1.008 62.145 63.100 0.090 0.000 0.793 32 P CB 0.668 32.404 31.700 0.060 0.000 1.048 33 P HA -0.019 nan 4.420 nan 0.000 0.233 33 P C 0.161 177.437 177.300 -0.040 0.000 1.167 33 P CA 0.891 63.683 63.100 -0.513 0.000 0.770 33 P CB 0.157 31.084 31.700 -1.288 0.000 0.837 34 Q N 0.676 120.454 119.800 -0.036 0.000 2.255 34 Q HA 0.384 4.723 4.340 -0.000 0.000 0.280 34 Q C 0.094 176.113 176.000 0.033 0.000 1.068 34 Q CA 0.946 56.735 55.803 -0.024 0.000 0.911 34 Q CB 0.158 28.864 28.738 -0.053 0.000 1.157 34 Q HN 0.217 nan 8.270 nan 0.000 0.380 35 I N 0.833 121.386 120.570 -0.028 0.000 2.828 35 I HA 0.244 4.414 4.170 -0.000 0.000 0.295 35 I C -1.602 174.465 176.117 -0.084 0.000 1.459 35 I CA -0.470 60.780 61.300 -0.083 0.000 1.015 35 I CB 2.052 39.834 38.000 -0.364 0.000 1.345 35 I HN 0.537 nan 8.210 nan 0.000 0.449 36 E N 6.743 126.896 120.200 -0.078 0.000 2.155 36 E HA 0.577 4.927 4.350 -0.000 0.000 0.264 36 E C -1.556 175.006 176.600 -0.063 0.000 0.886 36 E CA -0.576 55.790 56.400 -0.057 0.000 0.752 36 E CB 1.508 31.186 29.700 -0.038 0.000 1.133 36 E HN 0.419 nan 8.360 nan 0.000 0.414 37 I N 3.979 124.519 120.570 -0.051 0.000 2.382 37 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 37 I C -0.625 175.479 176.117 -0.022 0.000 1.002 37 I CA -0.592 60.684 61.300 -0.040 0.000 1.135 37 I CB 1.482 39.463 38.000 -0.032 0.000 1.288 37 I HN 0.321 nan 8.210 nan 0.000 0.448 38 D N 6.774 127.164 120.400 -0.018 0.000 2.619 38 D HA 0.515 5.154 4.640 -0.000 0.000 0.241 38 D C -0.667 175.629 176.300 -0.008 0.000 1.087 38 D CA -0.353 53.639 54.000 -0.013 0.000 0.851 38 D CB 3.009 43.803 40.800 -0.011 0.000 1.474 38 D HN 0.263 nan 8.370 nan 0.000 0.478 39 L N 2.257 123.474 121.223 -0.011 0.000 2.289 39 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 39 L C -0.366 176.516 176.870 0.020 0.000 1.049 39 L CA -0.553 54.283 54.840 -0.007 0.000 0.804 39 L CB 0.952 42.986 42.059 -0.041 0.000 1.195 39 L HN 0.135 nan 8.230 nan 0.000 0.428 40 L N 4.007 125.258 121.223 0.046 0.000 2.362 40 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 40 L C -0.458 176.424 176.870 0.019 0.000 1.002 40 L CA -0.731 54.127 54.840 0.030 0.000 0.818 40 L CB 2.194 44.259 42.059 0.011 0.000 1.298 40 L HN 0.486 nan 8.230 nan 0.000 0.420 41 K N 3.052 123.402 120.400 -0.083 0.000 2.483 41 K HA 0.287 4.607 4.320 -0.000 0.000 0.256 41 K C -0.611 175.852 176.600 -0.228 0.000 0.961 41 K CA -0.466 55.618 56.287 -0.338 0.000 0.873 41 K CB 0.705 33.066 32.500 -0.231 0.000 1.107 41 K HN 0.675 nan 8.250 nan 0.000 0.432 42 N N 3.238 121.793 118.700 -0.242 0.000 2.725 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 42 N C 0.534 176.002 175.510 -0.070 0.000 1.031 42 N CA 1.504 54.479 53.050 -0.126 0.000 0.720 42 N CB -1.309 37.112 38.487 -0.110 0.000 0.930 42 N HN 1.120 nan 8.380 nan 0.000 0.543 43 G N -2.796 105.971 108.800 -0.054 0.000 2.199 43 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 43 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 43 G C 0.022 174.908 174.900 -0.024 0.000 0.982 43 G CA 1.434 46.517 45.100 -0.028 0.000 0.632 43 G HN 1.106 nan 8.290 nan 0.000 0.529 44 E N 0.250 120.430 120.200 -0.032 0.000 2.244 44 E HA 0.744 5.094 4.350 -0.000 0.000 0.266 44 E C -0.111 176.481 176.600 -0.013 0.000 0.914 44 E CA -0.089 56.299 56.400 -0.021 0.000 0.794 44 E CB 1.029 30.716 29.700 -0.021 0.000 1.210 44 E HN 0.762 nan 8.360 nan 0.000 0.414 45 K N 0.521 120.918 120.400 -0.006 0.000 2.448 45 K HA 0.399 4.718 4.320 -0.000 0.000 0.278 45 K C 0.463 177.068 176.600 0.009 0.000 1.009 45 K CA 0.371 56.658 56.287 0.001 0.000 0.995 45 K CB -0.545 31.953 32.500 -0.003 0.000 0.917 45 K HN 0.637 nan 8.250 nan 0.000 0.481 46 I N -1.916 118.665 120.570 0.020 0.000 2.648 46 I HA 0.663 4.833 4.170 -0.000 0.000 0.304 46 I C 0.367 176.488 176.117 0.007 0.000 1.009 46 I CA -1.415 59.902 61.300 0.029 0.000 1.114 46 I CB 1.630 39.675 38.000 0.075 0.000 1.293 46 I HN 0.504 nan 8.210 nan 0.000 0.449 47 K N 3.032 123.434 120.400 0.003 0.000 2.453 47 K HA 0.445 4.765 4.320 -0.000 0.000 0.280 47 K C 0.062 176.637 176.600 -0.043 0.000 1.045 47 K CA 0.330 56.608 56.287 -0.016 0.000 1.059 47 K CB -0.659 31.835 32.500 -0.011 0.000 0.901 47 K HN 0.888 nan 8.250 nan 0.000 0.475 48 S N 0.968 116.630 115.700 -0.062 0.000 2.632 48 S HA 0.672 5.142 4.470 -0.000 0.000 0.289 48 S C -0.787 173.739 174.600 -0.123 0.000 1.115 48 S CA -0.930 57.199 58.200 -0.117 0.000 0.889 48 S CB 1.354 64.498 63.200 -0.094 0.000 1.116 48 S HN 0.668 nan 8.310 nan 0.000 0.486 49 E N 0.372 120.447 120.200 -0.209 0.000 2.202 49 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 49 E C -0.968 175.636 176.600 0.007 0.000 0.951 49 E CA -0.638 55.700 56.400 -0.103 0.000 0.813 49 E CB 1.769 31.398 29.700 -0.119 0.000 1.151 49 E HN 0.623 nan 8.360 nan 0.000 0.398 50 Q N 1.602 121.429 119.800 0.045 0.000 2.337 50 Q HA 0.292 4.631 4.340 -0.000 0.000 0.266 50 Q C -0.778 175.278 176.000 0.093 0.000 1.023 50 Q CA -0.712 55.139 55.803 0.080 0.000 0.829 50 Q CB 1.531 30.301 28.738 0.053 0.000 1.306 50 Q HN 0.676 nan 8.270 nan 0.000 0.449 51 S N 2.710 118.482 115.700 0.119 0.000 2.576 51 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 51 S C -0.181 174.461 174.600 0.069 0.000 1.352 51 S CA -0.684 57.575 58.200 0.098 0.000 1.021 51 S CB 0.503 63.780 63.200 0.128 0.000 0.887 51 S HN 0.579 nan 8.310 nan 0.000 0.542 52 D N 0.903 121.329 120.400 0.043 0.000 2.472 52 D HA 0.126 4.766 4.640 -0.000 0.000 0.237 52 D C 0.258 176.563 176.300 0.007 0.000 1.141 52 D CA -0.236 53.778 54.000 0.023 0.000 0.875 52 D CB 0.099 40.905 40.800 0.010 0.000 1.192 52 D HN 0.501 nan 8.370 nan 0.000 0.450 53 L N 1.725 122.956 121.223 0.014 0.000 2.525 53 L HA 0.117 4.457 4.340 -0.000 0.000 0.278 53 L C 0.295 177.130 176.870 -0.057 0.000 1.218 53 L CA 1.007 55.854 54.840 0.011 0.000 0.878 53 L CB 0.462 42.541 42.059 0.035 0.000 1.127 53 L HN 0.297 nan 8.230 nan 0.000 0.492 54 S N 3.250 118.821 115.700 -0.214 0.000 2.794 54 S HA 0.885 5.355 4.470 -0.000 0.000 0.299 54 S C -1.258 173.130 174.600 -0.353 0.000 1.179 54 S CA -0.399 57.530 58.200 -0.452 0.000 0.838 54 S CB 0.957 63.669 63.200 -0.813 0.000 1.206 54 S HN 0.559 nan 8.310 nan 0.000 0.523 55 F N -0.629 119.134 119.950 -0.311 0.000 2.668 55 F HA 0.801 5.328 4.527 -0.000 0.000 0.309 55 F C -0.320 175.508 175.800 0.047 0.000 1.117 55 F CA -0.921 56.990 58.000 -0.147 0.000 0.951 55 F CB 0.872 39.712 39.000 -0.267 0.000 1.323 55 F HN 0.397 nan 8.300 nan 0.000 0.451 56 S N 0.035 115.933 115.700 0.330 0.000 2.694 56 S HA 0.235 4.705 4.470 -0.000 0.000 0.278 56 S C 1.056 175.646 174.600 -0.017 0.000 1.152 56 S CA -0.381 57.917 58.200 0.163 0.000 1.010 56 S CB 1.537 64.810 63.200 0.121 0.000 1.104 56 S HN 0.734 nan 8.310 nan 0.000 0.547 57 K N 1.369 121.692 120.400 -0.129 0.000 2.152 57 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 57 K C 1.102 177.403 176.600 -0.498 0.000 1.048 57 K CA 1.962 58.067 56.287 -0.302 0.000 0.933 57 K CB -1.249 31.136 32.500 -0.192 0.000 0.721 57 K HN 0.808 nan 8.250 nan 0.000 0.447 58 D N -2.667 117.566 120.400 -0.279 0.000 2.324 58 D HA -0.076 4.564 4.640 -0.000 0.000 0.235 58 D C 0.343 176.580 176.300 -0.105 0.000 1.095 58 D CA 0.261 54.140 54.000 -0.202 0.000 0.871 58 D CB -0.751 40.020 40.800 -0.049 0.000 0.906 58 D HN 0.670 nan 8.370 nan 0.000 0.522 59 W N 0.030 121.286 121.300 -0.073 0.000 1.839 59 W HA -0.295 4.365 4.660 0.000 0.000 0.248 59 W C 0.403 176.661 176.519 -0.434 0.000 0.999 59 W CA 0.520 57.682 57.345 -0.306 0.000 0.444 59 W CB -2.455 26.793 29.460 -0.354 0.000 2.008 59 W HN 0.201 nan 8.180 nan 0.000 1.324 60 S N 0.873 116.536 115.700 -0.061 0.000 2.564 60 S HA 0.549 5.019 4.470 -0.000 0.000 0.278 60 S C -0.113 174.341 174.600 -0.243 0.000 1.333 60 S CA -0.648 57.481 58.200 -0.117 0.000 1.048 60 S CB 0.741 63.947 63.200 0.010 0.000 0.900 60 S HN 0.069 nan 8.310 nan 0.000 0.505 61 F N 1.610 121.387 119.950 -0.289 0.000 2.378 61 F HA 0.558 5.085 4.527 -0.000 0.000 0.319 61 F C 0.321 175.831 175.800 -0.482 0.000 1.155 61 F CA -0.487 57.211 58.000 -0.503 0.000 1.157 61 F CB 0.559 39.045 39.000 -0.855 0.000 1.252 61 F HN 0.789 nan 8.300 nan 0.000 0.550 62 Y N -0.779 119.529 120.300 0.013 0.000 2.552 62 Y HA 0.794 5.344 4.550 -0.000 0.000 0.337 62 Y C -2.206 173.872 175.900 0.296 0.000 1.094 62 Y CA -1.889 56.313 58.100 0.171 0.000 1.028 62 Y CB 0.959 39.522 38.460 0.172 0.000 1.321 62 Y HN 0.488 nan 8.280 nan 0.000 0.456 63 L N 3.611 125.158 121.223 0.540 0.000 2.434 63 L HA 0.617 4.957 4.340 -0.000 0.000 0.260 63 L C -1.657 175.489 176.870 0.459 0.000 0.983 63 L CA -1.137 53.948 54.840 0.409 0.000 0.820 63 L CB 2.535 44.773 42.059 0.298 0.000 1.361 63 L HN 0.757 nan 8.230 nan 0.000 0.410 64 L N 1.245 122.703 121.223 0.391 0.000 2.341 64 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 64 L C -0.572 176.424 176.870 0.209 0.000 1.005 64 L CA 0.244 55.286 54.840 0.336 0.000 0.818 64 L CB 1.912 44.130 42.059 0.265 0.000 1.259 64 L HN 0.510 nan 8.230 nan 0.000 0.418 65 S N 4.057 119.852 115.700 0.159 0.000 2.473 65 S HA 0.742 5.212 4.470 -0.000 0.000 0.307 65 S C -1.273 173.385 174.600 0.097 0.000 1.094 65 S CA -0.495 57.767 58.200 0.103 0.000 1.070 65 S CB 0.290 63.520 63.200 0.051 0.000 1.019 65 S HN 0.882 nan 8.310 nan 0.000 0.480 66 H N 0.972 120.013 119.070 -0.049 0.000 3.012 66 H HA 0.823 5.378 4.556 -0.000 0.000 0.367 66 H C -1.509 173.801 175.328 -0.030 0.000 1.211 66 H CA -0.907 55.093 56.048 -0.081 0.000 1.139 66 H CB 1.314 31.017 29.762 -0.098 0.000 1.838 66 H HN 0.667 nan 8.280 nan 0.000 0.550 67 A N 2.409 125.153 122.820 -0.127 0.000 2.515 67 A HA 0.358 4.678 4.320 -0.000 0.000 0.298 67 A C -0.581 177.064 177.584 0.101 0.000 1.059 67 A CA -0.843 51.135 52.037 -0.099 0.000 0.698 67 A CB 1.633 20.572 19.000 -0.102 0.000 1.289 67 A HN 0.775 nan 8.150 nan 0.000 0.404 68 E N 0.582 120.853 120.200 0.120 0.000 2.415 68 E HA 0.391 4.741 4.350 -0.000 0.000 0.263 68 E C -0.828 175.838 176.600 0.110 0.000 0.995 68 E CA 0.867 57.290 56.400 0.038 0.000 0.915 68 E CB 0.322 30.023 29.700 0.003 0.000 0.951 68 E HN 0.537 nan 8.360 nan 0.000 0.449 69 F N -0.843 118.948 119.950 -0.265 0.000 2.654 69 F HA 0.463 4.990 4.527 -0.000 0.000 0.308 69 F C -1.079 174.568 175.800 -0.254 0.000 1.108 69 F CA -0.989 56.853 58.000 -0.265 0.000 0.957 69 F CB 1.728 40.429 39.000 -0.499 0.000 1.309 69 F HN 0.012 nan 8.300 nan 0.000 0.446 70 T N 4.090 118.411 114.554 -0.387 0.000 2.864 70 T HA 0.405 4.755 4.350 -0.000 0.000 0.310 70 T C -2.697 171.786 174.700 -0.360 0.000 1.040 70 T CA -1.221 60.612 62.100 -0.445 0.000 0.977 70 T CB 1.216 69.967 68.868 -0.196 0.000 0.976 70 T HN 0.416 nan 8.240 nan 0.000 0.459 71 P HA 0.398 nan 4.420 nan 0.000 0.274 71 P C -0.749 176.569 177.300 0.030 0.000 1.231 71 P CA -0.437 62.575 63.100 -0.148 0.000 0.790 71 P CB 1.045 32.658 31.700 -0.145 0.000 0.951 72 N N -1.468 117.330 118.700 0.163 0.000 3.522 72 N HA 0.383 5.123 4.740 -0.000 0.000 0.328 72 N C 1.185 176.774 175.510 0.131 0.000 1.623 72 N CA -0.300 52.818 53.050 0.113 0.000 0.812 72 N CB -0.825 37.709 38.487 0.080 0.000 2.008 72 N HN 0.206 nan 8.380 nan 0.000 0.601 73 S N -0.812 114.940 115.700 0.086 0.000 2.368 73 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 73 S C 1.946 176.593 174.600 0.079 0.000 1.029 73 S CA 2.474 60.717 58.200 0.072 0.000 0.988 73 S CB -0.951 62.276 63.200 0.045 0.000 0.838 73 S HN 0.884 nan 8.310 nan 0.000 0.462 74 K N 0.745 121.191 120.400 0.077 0.000 2.166 74 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 74 K C 0.440 177.082 176.600 0.069 0.000 1.052 74 K CA 0.779 57.102 56.287 0.059 0.000 0.969 74 K CB -0.573 31.950 32.500 0.039 0.000 0.761 74 K HN 0.426 nan 8.250 nan 0.000 0.459 75 D N 1.509 121.971 120.400 0.103 0.000 2.371 75 D HA 0.359 4.999 4.640 -0.000 0.000 0.256 75 D C 0.137 176.502 176.300 0.108 0.000 1.193 75 D CA 0.370 54.405 54.000 0.057 0.000 0.881 75 D CB 0.974 41.824 40.800 0.083 0.000 1.143 75 D HN 0.554 nan 8.370 nan 0.000 0.473 76 Q N 2.336 122.121 119.800 -0.024 0.000 2.241 76 Q HA 0.505 4.845 4.340 -0.000 0.000 0.254 76 Q C -1.157 174.788 176.000 -0.092 0.000 0.917 76 Q CA -0.516 55.326 55.803 0.066 0.000 0.919 76 Q CB 1.078 29.844 28.738 0.048 0.000 1.237 76 Q HN 0.542 nan 8.270 nan 0.000 0.434 77 Y N 0.381 120.824 120.300 0.238 0.000 2.524 77 Y HA 0.691 5.240 4.550 -0.000 0.000 0.344 77 Y C 0.608 176.600 175.900 0.153 0.000 1.012 77 Y CA -0.000 58.200 58.100 0.167 0.000 1.068 77 Y CB 3.002 41.538 38.460 0.127 0.000 1.249 77 Y HN 0.979 nan 8.280 nan 0.000 0.468 78 S N -0.228 115.606 115.700 0.223 0.000 2.656 78 S HA 0.601 5.071 4.470 -0.000 0.000 0.273 78 S C -1.868 172.782 174.600 0.084 0.000 1.168 78 S CA -0.925 57.365 58.200 0.151 0.000 0.817 78 S CB 1.576 64.839 63.200 0.105 0.000 1.146 78 S HN 0.794 nan 8.310 nan 0.000 0.475 79 c N 1.575 120.216 118.600 0.068 0.000 2.316 79 c HA 0.740 5.310 4.570 -0.000 0.000 0.324 79 c C -0.007 174.099 174.090 0.026 0.000 1.226 79 c CA -0.372 55.978 56.329 0.036 0.000 1.450 79 c CB -0.103 42.429 42.510 0.038 0.000 2.123 79 c HN 0.952 nan 8.230 nan 0.000 0.454 80 R N 4.601 125.108 120.500 0.011 0.000 2.265 80 R HA 0.741 5.081 4.340 -0.000 0.000 0.319 80 R C -1.408 174.883 176.300 -0.015 0.000 1.006 80 R CA -0.219 55.882 56.100 0.001 0.000 0.880 80 R CB 0.979 31.279 30.300 0.000 0.000 1.077 80 R HN 0.622 nan 8.270 nan 0.000 0.454 81 V N 5.008 124.908 119.914 -0.023 0.000 2.531 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 81 V C -0.731 175.341 176.094 -0.036 0.000 1.034 81 V CA -0.913 61.357 62.300 -0.049 0.000 0.865 81 V CB 1.922 33.696 31.823 -0.082 0.000 0.995 81 V HN 0.766 nan 8.190 nan 0.000 0.424 82 K N 4.186 124.564 120.400 -0.037 0.000 2.274 82 K HA 0.622 4.941 4.320 -0.000 0.000 0.262 82 K C -0.838 175.774 176.600 0.020 0.000 0.961 82 K CA -0.653 55.627 56.287 -0.012 0.000 0.833 82 K CB 1.932 34.420 32.500 -0.019 0.000 1.102 82 K HN 0.807 nan 8.250 nan 0.000 0.436 83 H N 0.934 119.947 119.070 -0.095 0.000 2.946 83 H HA 0.300 4.856 4.556 -0.000 0.000 0.365 83 H C 0.655 175.955 175.328 -0.047 0.000 1.197 83 H CA -0.382 55.608 56.048 -0.098 0.000 1.131 83 H CB 2.157 31.847 29.762 -0.120 0.000 1.849 83 H HN 0.412 nan 8.280 nan 0.000 0.555 84 V N 1.652 121.256 119.914 -0.516 0.000 2.913 84 V HA -0.171 3.949 4.120 -0.000 0.000 0.260 84 V C 2.037 178.029 176.094 -0.171 0.000 1.098 84 V CA 2.498 64.619 62.300 -0.299 0.000 1.121 84 V CB -0.974 30.678 31.823 -0.285 0.000 0.714 84 V HN 0.822 nan 8.190 nan 0.000 0.487 85 T N -2.215 112.271 114.554 -0.115 0.000 3.067 85 T HA 0.313 4.662 4.350 -0.000 0.000 0.261 85 T C 0.608 175.350 174.700 0.071 0.000 1.110 85 T CA 0.179 62.322 62.100 0.072 0.000 1.113 85 T CB -0.332 68.684 68.868 0.247 0.000 0.917 85 T HN 0.419 nan 8.240 nan 0.000 0.499 86 L N 1.423 122.686 121.223 0.067 0.000 2.272 86 L HA 0.660 5.000 4.340 -0.000 0.000 0.289 86 L C 1.852 178.731 176.870 0.015 0.000 1.032 86 L CA -0.462 54.404 54.840 0.043 0.000 0.810 86 L CB 0.965 43.052 42.059 0.046 0.000 1.205 86 L HN 0.223 nan 8.230 nan 0.000 0.422 87 E N 2.586 122.792 120.200 0.011 0.000 2.017 87 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 87 E C 1.033 177.633 176.600 0.001 0.000 0.997 87 E CA 1.835 58.237 56.400 0.003 0.000 0.804 87 E CB -0.466 29.236 29.700 0.004 0.000 0.757 87 E HN 0.728 nan 8.360 nan 0.000 0.448 88 Q N 0.824 120.627 119.800 0.005 0.000 2.235 88 Q HA 0.558 4.898 4.340 -0.000 0.000 0.256 88 Q C -2.551 173.452 176.000 0.004 0.000 0.951 88 Q CA -1.905 53.900 55.803 0.003 0.000 0.890 88 Q CB 0.388 29.128 28.738 0.004 0.000 1.279 88 Q HN 0.308 nan 8.270 nan 0.000 0.444 89 P HA 0.085 nan 4.420 nan 0.000 0.263 89 P C -0.635 176.667 177.300 0.002 0.000 1.195 89 P CA 0.028 63.127 63.100 -0.001 0.000 0.762 89 P CB 0.377 32.075 31.700 -0.004 0.000 0.799 90 R N 3.915 124.416 120.500 0.001 0.000 2.340 90 R HA 0.393 4.733 4.340 -0.000 0.000 0.300 90 R C -0.385 175.920 176.300 0.009 0.000 1.069 90 R CA -0.455 55.648 56.100 0.005 0.000 0.984 90 R CB 0.239 30.539 30.300 0.000 0.000 1.003 90 R HN 0.464 nan 8.270 nan 0.000 0.459 91 I N 4.795 125.376 120.570 0.017 0.000 2.382 91 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 91 I C -0.618 175.524 176.117 0.042 0.000 1.002 91 I CA -0.942 60.375 61.300 0.028 0.000 1.135 91 I CB 1.999 40.015 38.000 0.027 0.000 1.288 91 I HN 0.249 nan 8.210 nan 0.000 0.448 92 V N 5.972 125.920 119.914 0.056 0.000 2.311 92 V HA 0.359 4.479 4.120 -0.000 0.000 0.275 92 V C 0.713 176.874 176.094 0.112 0.000 1.022 92 V CA -0.707 61.641 62.300 0.080 0.000 0.830 92 V CB 0.900 32.777 31.823 0.091 0.000 1.012 92 V HN 0.819 nan 8.190 nan 0.000 0.452 93 K N 3.743 124.211 120.400 0.113 0.000 2.382 93 K HA 0.154 4.474 4.320 -0.000 0.000 0.275 93 K C -0.513 176.220 176.600 0.222 0.000 1.009 93 K CA -0.468 55.911 56.287 0.154 0.000 0.970 93 K CB 0.331 32.895 32.500 0.107 0.000 0.934 93 K HN 0.812 nan 8.250 nan 0.000 0.479 94 W N 3.703 125.058 121.300 0.092 0.000 2.546 94 W HA 0.234 4.894 4.660 -0.000 0.000 0.323 94 W C -0.436 176.149 176.519 0.109 0.000 1.272 94 W CA -0.532 56.869 57.345 0.094 0.000 1.404 94 W CB 0.569 30.080 29.460 0.085 0.000 1.411 94 W HN 0.693 nan 8.180 nan 0.000 0.480 95 D N 6.013 126.246 120.400 -0.278 0.000 2.441 95 D HA 0.026 4.665 4.640 -0.000 0.000 0.221 95 D C 1.638 177.469 176.300 -0.782 0.000 1.156 95 D CA -0.089 53.666 54.000 -0.407 0.000 0.896 95 D CB 0.529 41.232 40.800 -0.162 0.000 1.028 95 D HN 0.658 nan 8.370 nan 0.000 0.509 96 R N 2.715 122.468 120.500 -1.245 0.000 2.198 96 R HA -0.194 4.146 4.340 -0.000 0.000 0.258 96 R C 0.187 176.230 176.300 -0.427 0.000 1.173 96 R CA 1.658 57.018 56.100 -1.233 0.000 0.991 96 R CB 0.247 30.023 30.300 -0.874 0.000 0.879 96 R HN 0.309 nan 8.270 nan 0.000 0.460 97 D N -0.959 119.265 120.400 -0.292 0.000 2.368 97 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 97 D C 0.214 176.469 176.300 -0.074 0.000 1.112 97 D CA 0.767 54.691 54.000 -0.126 0.000 0.834 97 D CB 0.798 41.540 40.800 -0.097 0.000 0.953 97 D HN 0.235 nan 8.370 nan 0.000 0.505 98 L N 0.000 121.175 121.223 -0.079 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 98 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502