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 2cth_1_B DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MEATKQPVVF NHSTHKSVKC GDCHHPVNGK EDYRKCGTAG DATA SEQUENCE CHDSMDKKDK SAKGYYHVMH DKNTKFKSCV GCHVEVAGAD AAKKKDLTGC DATA SEQUENCE KKSKCHE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 P HA 0.486 nan 4.420 nan 0.000 0.277 2 P C -0.556 176.679 177.300 -0.107 0.000 1.271 2 P CA -0.362 62.672 63.100 -0.109 0.000 0.795 2 P CB 0.412 31.982 31.700 -0.216 0.000 1.101 3 K N 0.294 120.614 120.400 -0.134 0.000 2.234 3 K HA 0.560 4.879 4.320 -0.001 0.000 0.282 3 K C -0.405 176.096 176.600 -0.164 0.000 1.039 3 K CA -0.555 55.664 56.287 -0.114 0.000 0.928 3 K CB 0.562 33.002 32.500 -0.100 0.000 1.039 3 K HN 0.581 nan 8.250 nan 0.000 0.470 4 A N 5.289 128.027 122.820 -0.136 0.000 2.322 4 A HA 0.435 4.754 4.320 -0.001 0.000 0.269 4 A C -2.115 175.318 177.584 -0.252 0.000 1.094 4 A CA -1.314 50.575 52.037 -0.245 0.000 0.807 4 A CB -0.169 18.738 19.000 -0.157 0.000 1.047 4 A HN 0.713 nan 8.150 nan 0.000 0.487 5 P HA 0.382 nan 4.420 nan 0.000 0.274 5 P C 0.012 177.262 177.300 -0.084 0.000 1.260 5 P CA -0.047 62.941 63.100 -0.186 0.000 0.793 5 P CB 0.430 32.041 31.700 -0.149 0.000 1.048 6 A N 0.646 123.458 122.820 -0.012 0.000 2.327 6 A HA 0.192 4.512 4.320 -0.001 0.000 0.255 6 A C 0.322 177.958 177.584 0.086 0.000 1.099 6 A CA -0.190 51.864 52.037 0.028 0.000 0.801 6 A CB -0.501 18.511 19.000 0.020 0.000 1.062 6 A HN 0.506 nan 8.150 nan 0.000 0.496 7 D N -0.874 119.570 120.400 0.073 0.000 2.384 7 D HA 0.422 5.061 4.640 -0.001 0.000 0.244 7 D C 1.246 177.586 176.300 0.068 0.000 1.251 7 D CA 1.474 55.517 54.000 0.072 0.000 0.961 7 D CB 0.371 41.187 40.800 0.028 0.000 1.116 7 D HN 1.193 nan 8.370 nan 0.000 0.484 8 G N -0.237 108.598 108.800 0.058 0.000 2.137 8 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.237 8 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.237 8 G C 0.134 175.087 174.900 0.088 0.000 1.002 8 G CA -0.276 44.859 45.100 0.059 0.000 0.702 8 G HN 0.371 nan 8.290 nan 0.000 0.515 9 L N 0.278 121.585 121.223 0.140 0.000 2.410 9 L HA 0.328 4.668 4.340 -0.001 0.000 0.273 9 L C 0.861 177.819 176.870 0.147 0.000 1.144 9 L CA 0.007 54.944 54.840 0.161 0.000 0.863 9 L CB 1.082 43.300 42.059 0.264 0.000 1.140 9 L HN 0.258 nan 8.230 nan 0.000 0.463 10 K N 4.832 125.298 120.400 0.111 0.000 2.211 10 K HA 0.406 4.726 4.320 -0.001 0.000 0.275 10 K C -0.627 176.034 176.600 0.102 0.000 1.024 10 K CA -0.472 55.875 56.287 0.100 0.000 0.887 10 K CB 0.989 33.535 32.500 0.077 0.000 1.084 10 K HN 0.509 nan 8.250 nan 0.000 0.463 11 M N 4.824 124.490 119.600 0.110 0.000 2.084 11 M HA 0.111 4.591 4.480 -0.001 0.000 0.351 11 M C -0.103 176.267 176.300 0.116 0.000 1.240 11 M CA 0.236 55.604 55.300 0.114 0.000 1.083 11 M CB 0.919 33.586 32.600 0.111 0.000 1.593 11 M HN 0.612 nan 8.290 nan 0.000 0.463 12 E N 1.835 122.089 120.200 0.089 0.000 3.575 12 E HA 0.353 4.703 4.350 -0.001 0.000 0.201 12 E C 0.285 176.899 176.600 0.023 0.000 0.999 12 E CA -0.294 56.146 56.400 0.067 0.000 1.315 12 E CB 0.410 30.142 29.700 0.054 0.000 1.146 12 E HN 0.713 nan 8.360 nan 0.000 0.453 13 A N 0.964 123.776 122.820 -0.014 0.000 2.208 13 A HA 0.070 4.390 4.320 -0.001 0.000 0.209 13 A C 1.310 178.827 177.584 -0.113 0.000 1.161 13 A CA 1.142 53.082 52.037 -0.161 0.000 0.782 13 A CB -0.171 18.521 19.000 -0.512 0.000 0.816 13 A HN 0.496 nan 8.150 nan 0.000 0.477 14 T N -4.774 109.791 114.554 0.018 0.000 2.773 14 T HA 0.435 4.785 4.350 -0.001 0.000 0.278 14 T C 0.364 175.107 174.700 0.073 0.000 1.011 14 T CA -0.573 61.566 62.100 0.064 0.000 1.014 14 T CB 1.052 70.025 68.868 0.175 0.000 1.293 14 T HN 0.017 nan 8.240 nan 0.000 0.554 15 K N 0.210 120.653 120.400 0.072 0.000 2.487 15 K HA 0.141 4.460 4.320 -0.001 0.000 0.192 15 K C 0.286 176.932 176.600 0.077 0.000 1.027 15 K CA 0.379 56.701 56.287 0.058 0.000 1.054 15 K CB 0.156 32.678 32.500 0.036 0.000 0.824 15 K HN 0.326 nan 8.250 nan 0.000 0.510 16 Q N 0.864 120.738 119.800 0.123 0.000 3.064 16 Q HA 0.242 4.582 4.340 -0.001 0.000 0.258 16 Q C -2.684 173.461 176.000 0.243 0.000 0.972 16 Q CA -1.740 54.157 55.803 0.158 0.000 0.761 16 Q CB 1.391 30.185 28.738 0.093 0.000 1.281 16 Q HN 0.046 nan 8.270 nan 0.000 0.455 17 P HA 0.198 nan 4.420 nan 0.000 0.272 17 P C -0.402 176.987 177.300 0.148 0.000 1.223 17 P CA -0.243 62.951 63.100 0.156 0.000 0.784 17 P CB 1.015 32.781 31.700 0.109 0.000 0.923 18 V N 1.806 121.786 119.914 0.109 0.000 2.925 18 V HA 0.263 4.383 4.120 -0.001 0.000 0.311 18 V C -0.256 175.884 176.094 0.076 0.000 1.104 18 V CA -0.799 61.532 62.300 0.052 0.000 0.954 18 V CB 2.677 34.487 31.823 -0.023 0.000 1.022 18 V HN 0.190 nan 8.190 nan 0.000 0.427 19 V N 4.052 124.006 119.914 0.067 0.000 2.439 19 V HA 0.442 4.562 4.120 -0.001 0.000 0.282 19 V C -0.681 175.480 176.094 0.111 0.000 1.039 19 V CA -0.325 62.027 62.300 0.087 0.000 0.913 19 V CB 1.369 33.224 31.823 0.053 0.000 0.983 19 V HN 0.671 nan 8.190 nan 0.000 0.460 20 F N 5.420 125.370 119.950 0.001 0.000 2.444 20 F HA 0.570 5.097 4.527 -0.000 0.000 0.342 20 F C 0.076 175.882 175.800 0.009 0.000 1.121 20 F CA -0.584 57.396 58.000 -0.033 0.000 0.997 20 F CB 1.273 40.210 39.000 -0.104 0.000 1.130 20 F HN 0.424 nan 8.300 nan 0.000 0.454 21 N N 5.016 123.251 118.700 -0.776 0.000 2.417 21 N HA 0.141 4.881 4.740 -0.001 0.000 0.274 21 N C 0.247 175.405 175.510 -0.588 0.000 0.987 21 N CA -0.401 52.398 53.050 -0.420 0.000 0.912 21 N CB 1.193 39.548 38.487 -0.220 0.000 1.177 21 N HN 0.769 nan 8.380 nan 0.000 0.490 22 H N 0.327 119.280 119.070 -0.195 0.000 2.423 22 H HA -0.109 4.446 4.556 -0.001 0.000 0.297 22 H C 1.986 177.333 175.328 0.032 0.000 1.075 22 H CA 1.906 57.971 56.048 0.029 0.000 1.342 22 H CB 0.424 30.280 29.762 0.157 0.000 1.395 22 H HN 0.588 nan 8.280 nan 0.000 0.530 23 S N -0.189 115.560 115.700 0.081 0.000 2.399 23 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 23 S C 2.050 176.637 174.600 -0.021 0.000 1.022 23 S CA 1.446 59.667 58.200 0.036 0.000 0.983 23 S CB -0.692 62.513 63.200 0.009 0.000 0.803 23 S HN 0.571 nan 8.310 nan 0.000 0.480 24 T N -2.280 112.216 114.554 -0.096 0.000 3.148 24 T HA 0.204 4.554 4.350 -0.001 0.000 0.253 24 T C 0.505 174.990 174.700 -0.359 0.000 1.134 24 T CA 0.377 62.346 62.100 -0.218 0.000 1.051 24 T CB -0.514 68.172 68.868 -0.304 0.000 0.959 24 T HN 0.651 nan 8.240 nan 0.000 0.525 25 H N -0.440 118.584 119.070 -0.077 0.000 2.567 25 H HA 0.451 5.007 4.556 -0.000 0.000 0.267 25 H C 1.594 176.951 175.328 0.048 0.000 1.148 25 H CA -0.466 55.577 56.048 -0.007 0.000 1.031 25 H CB 0.485 30.262 29.762 0.025 0.000 1.691 25 H HN 0.183 nan 8.280 nan 0.000 0.588 26 K N 0.471 120.927 120.400 0.093 0.000 2.281 26 K HA -0.117 4.203 4.320 -0.001 0.000 0.203 26 K C 1.753 178.400 176.600 0.077 0.000 1.046 26 K CA 1.479 57.821 56.287 0.091 0.000 0.938 26 K CB 0.194 32.720 32.500 0.045 0.000 0.737 26 K HN 0.324 nan 8.250 nan 0.000 0.458 27 S N -0.681 115.052 115.700 0.055 0.000 2.558 27 S HA 0.054 4.524 4.470 -0.001 0.000 0.217 27 S C 0.605 175.247 174.600 0.070 0.000 0.975 27 S CA -0.423 57.806 58.200 0.047 0.000 0.912 27 S CB 0.234 63.444 63.200 0.017 0.000 0.776 27 S HN -0.122 nan 8.310 nan 0.000 0.526 28 V N 3.248 123.226 119.914 0.107 0.000 2.481 28 V HA 0.351 4.470 4.120 -0.001 0.000 0.286 28 V C 0.235 176.401 176.094 0.121 0.000 1.042 28 V CA -1.175 61.194 62.300 0.115 0.000 0.928 28 V CB 1.491 33.407 31.823 0.155 0.000 0.986 28 V HN 0.541 nan 8.190 nan 0.000 0.462 29 K N 2.959 123.420 120.400 0.102 0.000 2.237 29 K HA 0.173 4.493 4.320 -0.001 0.000 0.270 29 K C 0.980 177.661 176.600 0.134 0.000 1.015 29 K CA -0.300 56.053 56.287 0.110 0.000 0.949 29 K CB 0.759 33.312 32.500 0.088 0.000 0.976 29 K HN 0.630 nan 8.250 nan 0.000 0.472 30 C N 2.499 121.905 119.300 0.177 0.000 2.376 30 C HA -0.145 4.314 4.460 -0.001 0.000 0.275 30 C C 2.601 177.701 174.990 0.183 0.000 1.200 30 C CA 1.202 60.378 59.018 0.263 0.000 1.756 30 C CB -1.673 26.284 27.740 0.361 0.000 2.050 30 C HN 1.076 nan 8.230 nan 0.000 0.460 31 G N 0.197 109.061 108.800 0.106 0.000 2.498 31 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.219 31 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.219 31 G C 1.023 175.918 174.900 -0.009 0.000 1.119 31 G CA 1.008 46.120 45.100 0.019 0.000 0.766 31 G HN 0.529 nan 8.290 nan 0.000 0.552 32 D N -0.633 119.782 120.400 0.025 0.000 2.264 32 D HA -0.009 4.630 4.640 -0.001 0.000 0.208 32 D C 2.117 178.375 176.300 -0.069 0.000 0.966 32 D CA 0.556 54.571 54.000 0.024 0.000 0.864 32 D CB 0.081 40.914 40.800 0.055 0.000 0.933 32 D HN 0.366 nan 8.370 nan 0.000 0.499 33 C N -1.013 118.193 119.300 -0.157 0.000 2.478 33 C HA 0.113 4.573 4.460 -0.001 0.000 0.397 33 C C 0.984 175.684 174.990 -0.483 0.000 1.360 33 C CA -0.306 58.508 59.018 -0.342 0.000 2.191 33 C CB -0.339 27.116 27.740 -0.474 0.000 2.654 33 C HN 0.315 nan 8.230 nan 0.000 0.548 34 H N 2.522 121.430 119.070 -0.270 0.000 2.855 34 H HA 0.166 4.722 4.556 -0.001 0.000 0.238 34 H C 0.155 175.166 175.328 -0.529 0.000 1.847 34 H CA 0.172 55.941 56.048 -0.465 0.000 1.368 34 H CB -0.780 28.628 29.762 -0.590 0.000 1.758 34 H HN 0.708 nan 8.280 nan 0.000 0.546 35 H N 0.283 119.095 119.070 -0.429 0.000 2.757 35 H HA 0.205 4.760 4.556 -0.001 0.000 0.370 35 H C -2.554 172.569 175.328 -0.341 0.000 1.172 35 H CA -2.360 53.350 56.048 -0.563 0.000 1.426 35 H CB -0.111 28.802 29.762 -1.414 0.000 1.438 35 H HN 0.155 nan 8.280 nan 0.000 0.612 36 P HA 0.041 nan 4.420 nan 0.000 0.266 36 P C -0.763 176.612 177.300 0.125 0.000 1.195 36 P CA -0.170 62.948 63.100 0.029 0.000 0.768 36 P CB 0.755 32.516 31.700 0.102 0.000 0.838 37 V N 4.759 124.695 119.914 0.037 0.000 2.398 37 V HA 0.366 4.486 4.120 -0.001 0.000 0.282 37 V C 0.075 176.191 176.094 0.037 0.000 1.014 37 V CA -0.336 62.002 62.300 0.064 0.000 0.838 37 V CB -0.193 31.637 31.823 0.012 0.000 1.018 37 V HN 0.851 nan 8.190 nan 0.000 0.432 38 N N 4.812 123.539 118.700 0.045 0.000 2.929 38 N HA -0.133 4.606 4.740 -0.001 0.000 0.246 38 N C 0.778 176.305 175.510 0.028 0.000 1.111 38 N CA 0.859 53.927 53.050 0.030 0.000 0.679 38 N CB -0.937 37.561 38.487 0.018 0.000 1.008 38 N HN 1.795 nan 8.380 nan 0.000 0.559 39 G N 0.377 109.200 108.800 0.038 0.000 2.225 39 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.267 39 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.267 39 G C -0.268 174.648 174.900 0.026 0.000 1.024 39 G CA 1.138 46.259 45.100 0.035 0.000 0.784 39 G HN 0.520 nan 8.290 nan 0.000 0.507 40 K N 0.312 120.721 120.400 0.016 0.000 2.571 40 K HA 0.197 4.517 4.320 -0.001 0.000 0.252 40 K C -0.059 176.515 176.600 -0.044 0.000 0.956 40 K CA -0.592 55.694 56.287 -0.000 0.000 0.822 40 K CB 1.279 33.782 32.500 0.004 0.000 1.286 40 K HN 0.413 nan 8.250 nan 0.000 0.439 41 E N 2.135 122.297 120.200 -0.062 0.000 2.465 41 E HA -0.042 4.307 4.350 -0.001 0.000 0.260 41 E C -0.370 176.061 176.600 -0.281 0.000 0.980 41 E CA 0.365 56.648 56.400 -0.195 0.000 0.927 41 E CB 0.662 30.241 29.700 -0.202 0.000 0.934 41 E HN 0.269 nan 8.360 nan 0.000 0.459 42 D N 2.101 122.262 120.400 -0.399 0.000 2.278 42 D HA 0.108 4.748 4.640 -0.001 0.000 0.245 42 D C -0.760 175.240 176.300 -0.501 0.000 1.052 42 D CA -0.613 53.203 54.000 -0.307 0.000 0.834 42 D CB 0.813 41.483 40.800 -0.217 0.000 1.194 42 D HN 0.436 nan 8.370 nan 0.000 0.481 43 Y N 1.720 121.940 120.300 -0.135 0.000 2.607 43 Y HA 0.234 4.784 4.550 -0.000 0.000 0.266 43 Y C 1.150 176.987 175.900 -0.105 0.000 1.178 43 Y CA -0.371 57.593 58.100 -0.226 0.000 1.226 43 Y CB 0.383 38.648 38.460 -0.325 0.000 1.144 43 Y HN 0.038 nan 8.280 nan 0.000 0.528 44 R N 0.744 121.258 120.500 0.023 0.000 2.726 44 R HA 0.166 4.506 4.340 -0.001 0.000 0.272 44 R C 0.229 176.563 176.300 0.056 0.000 1.097 44 R CA -0.651 55.470 56.100 0.035 0.000 1.198 44 R CB 0.541 30.845 30.300 0.007 0.000 1.114 44 R HN 0.094 nan 8.270 nan 0.000 0.550 45 K N 0.520 120.956 120.400 0.061 0.000 2.489 45 K HA -0.073 4.247 4.320 -0.001 0.000 0.278 45 K C 1.105 177.761 176.600 0.094 0.000 1.000 45 K CA -0.377 55.957 56.287 0.078 0.000 1.012 45 K CB 0.378 32.921 32.500 0.071 0.000 0.903 45 K HN 0.673 nan 8.250 nan 0.000 0.485 46 C N 1.806 121.177 119.300 0.119 0.000 2.413 46 C HA -0.103 4.357 4.460 -0.001 0.000 0.276 46 C C 2.178 177.360 174.990 0.320 0.000 1.248 46 C CA 0.965 60.098 59.018 0.192 0.000 1.742 46 C CB -1.055 26.739 27.740 0.090 0.000 2.017 46 C HN 1.026 nan 8.230 nan 0.000 0.481 47 G N -0.031 108.964 108.800 0.326 0.000 3.124 47 G HA2 0.146 4.106 3.960 -0.001 0.000 0.212 47 G HA3 0.146 4.106 3.960 -0.001 0.000 0.212 47 G C 0.454 175.403 174.900 0.082 0.000 1.181 47 G CA 0.154 45.382 45.100 0.213 0.000 0.803 47 G HN 0.489 nan 8.290 nan 0.000 0.529 48 T N 1.772 116.371 114.554 0.075 0.000 2.946 48 T HA 0.363 4.713 4.350 -0.001 0.000 0.311 48 T C 0.972 175.682 174.700 0.017 0.000 1.063 48 T CA 0.210 62.328 62.100 0.031 0.000 1.139 48 T CB 0.892 69.773 68.868 0.021 0.000 0.994 48 T HN 0.422 nan 8.240 nan 0.000 0.547 49 A N 2.293 125.116 122.820 0.005 0.000 2.546 49 A HA 0.467 4.787 4.320 -0.001 0.000 0.243 49 A C 1.671 179.252 177.584 -0.005 0.000 1.063 49 A CA 0.285 52.323 52.037 0.001 0.000 0.757 49 A CB -0.842 18.158 19.000 -0.001 0.000 0.991 49 A HN 1.642 nan 8.150 nan 0.000 0.503 50 G N 0.435 109.230 108.800 -0.007 0.000 2.225 50 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 50 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 50 G C 0.716 175.588 174.900 -0.048 0.000 0.988 50 G CA 0.582 45.671 45.100 -0.019 0.000 0.625 50 G HN 1.037 nan 8.290 nan 0.000 0.527 51 C N -0.668 118.594 119.300 -0.063 0.000 2.369 51 C HA 0.571 5.031 4.460 -0.001 0.000 0.070 51 C C 0.981 175.832 174.990 -0.232 0.000 2.339 51 C CA -0.128 58.781 59.018 -0.181 0.000 1.698 51 C CB -0.302 27.355 27.740 -0.139 0.000 2.625 51 C HN 0.477 nan 8.230 nan 0.000 0.323 52 H N 2.162 121.311 119.070 0.132 0.000 2.652 52 H HA 0.164 4.720 4.556 -0.001 0.000 0.233 52 H C -0.395 175.058 175.328 0.209 0.000 1.762 52 H CA 0.226 56.385 56.048 0.185 0.000 1.285 52 H CB -0.529 29.358 29.762 0.208 0.000 1.668 52 H HN 0.653 nan 8.280 nan 0.000 0.550 53 D N -0.588 119.915 120.400 0.172 0.000 2.368 53 D HA -0.049 4.591 4.640 -0.001 0.000 0.218 53 D C 0.664 177.022 176.300 0.096 0.000 1.112 53 D CA -0.272 53.792 54.000 0.106 0.000 0.834 53 D CB 0.269 41.096 40.800 0.045 0.000 0.953 53 D HN 0.060 nan 8.370 nan 0.000 0.505 54 S N 0.483 116.271 115.700 0.146 0.000 2.439 54 S HA 0.218 4.687 4.470 -0.001 0.000 0.282 54 S C 0.844 175.528 174.600 0.140 0.000 1.170 54 S CA -0.599 57.672 58.200 0.118 0.000 1.054 54 S CB 0.250 63.522 63.200 0.119 0.000 0.956 54 S HN 0.056 nan 8.310 nan 0.000 0.490 55 M N 3.155 122.806 119.600 0.085 0.000 2.530 55 M HA 0.201 4.681 4.480 -0.001 0.000 0.231 55 M C 0.092 176.436 176.300 0.073 0.000 1.180 55 M CA -0.071 55.280 55.300 0.085 0.000 0.985 55 M CB -1.246 31.371 32.600 0.028 0.000 1.623 55 M HN 0.574 nan 8.290 nan 0.000 0.475 56 D N 1.370 121.810 120.400 0.066 0.000 2.316 56 D HA 0.120 4.760 4.640 -0.001 0.000 0.245 56 D C 0.792 177.107 176.300 0.026 0.000 1.171 56 D CA 0.203 54.220 54.000 0.029 0.000 0.856 56 D CB 1.054 41.866 40.800 0.020 0.000 1.090 56 D HN 0.126 nan 8.370 nan 0.000 0.476 57 K N 2.496 122.869 120.400 -0.045 0.000 2.360 57 K HA -0.078 4.242 4.320 -0.001 0.000 0.201 57 K C 1.240 177.754 176.600 -0.143 0.000 1.046 57 K CA 0.683 56.867 56.287 -0.172 0.000 0.945 57 K CB 0.345 32.613 32.500 -0.386 0.000 0.750 57 K HN 0.366 nan 8.250 nan 0.000 0.464 58 K N 0.824 121.178 120.400 -0.076 0.000 2.444 58 K HA -0.026 4.294 4.320 -0.001 0.000 0.193 58 K C 0.038 176.624 176.600 -0.024 0.000 1.024 58 K CA 0.132 56.386 56.287 -0.055 0.000 1.077 58 K CB 0.261 32.733 32.500 -0.048 0.000 0.833 58 K HN 0.019 nan 8.250 nan 0.000 0.517 59 D N 1.555 121.957 120.400 0.002 0.000 2.347 59 D HA 0.063 4.703 4.640 -0.001 0.000 0.235 59 D C -0.093 176.186 176.300 -0.035 0.000 1.149 59 D CA 0.099 54.097 54.000 -0.003 0.000 0.850 59 D CB 0.826 41.647 40.800 0.035 0.000 1.061 59 D HN -0.114 nan 8.370 nan 0.000 0.487 60 K N 1.739 122.048 120.400 -0.151 0.000 2.440 60 K HA 0.110 4.430 4.320 -0.001 0.000 0.206 60 K C 0.730 176.963 176.600 -0.611 0.000 1.025 60 K CA -0.353 55.661 56.287 -0.455 0.000 1.135 60 K CB 0.444 32.795 32.500 -0.248 0.000 0.856 60 K HN 0.405 nan 8.250 nan 0.000 0.502 61 S N -0.170 115.365 115.700 -0.276 0.000 2.634 61 S HA 0.255 4.724 4.470 -0.001 0.000 0.261 61 S C 1.424 175.988 174.600 -0.060 0.000 1.271 61 S CA -0.248 57.864 58.200 -0.148 0.000 0.985 61 S CB 1.405 64.583 63.200 -0.036 0.000 0.968 61 S HN 0.181 nan 8.310 nan 0.000 0.568 62 A N 0.547 123.420 122.820 0.088 0.000 2.178 62 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 62 A C 1.985 179.781 177.584 0.353 0.000 1.157 62 A CA 0.820 53.016 52.037 0.265 0.000 0.689 62 A CB -0.571 18.557 19.000 0.214 0.000 0.787 62 A HN 0.718 nan 8.150 nan 0.000 0.465 63 K N 0.188 120.723 120.400 0.225 0.000 2.296 63 K HA -0.023 4.297 4.320 -0.001 0.000 0.200 63 K C 1.140 177.925 176.600 0.308 0.000 1.048 63 K CA 0.657 57.086 56.287 0.235 0.000 0.966 63 K CB -0.788 31.786 32.500 0.123 0.000 0.754 63 K HN 0.378 nan 8.250 nan 0.000 0.466 64 G N 1.190 110.158 108.800 0.280 0.000 2.298 64 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.263 64 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.263 64 G C 0.388 175.492 174.900 0.340 0.000 1.229 64 G CA -0.200 45.074 45.100 0.291 0.000 0.976 64 G HN 0.152 nan 8.290 nan 0.000 0.459 65 Y N 3.651 124.078 120.300 0.211 0.000 2.163 65 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 65 Y C 2.360 178.359 175.900 0.166 0.000 1.136 65 Y CA 1.934 60.128 58.100 0.157 0.000 1.147 65 Y CB -0.304 38.246 38.460 0.151 0.000 0.987 65 Y HN 0.689 nan 8.280 nan 0.000 0.509 66 Y N 0.037 120.490 120.300 0.254 0.000 2.128 66 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 66 Y C 2.764 178.790 175.900 0.211 0.000 1.154 66 Y CA 2.415 60.653 58.100 0.229 0.000 1.149 66 Y CB -0.976 37.585 38.460 0.168 0.000 0.976 66 Y HN 0.410 nan 8.280 nan 0.000 0.505 67 H N 0.032 119.247 119.070 0.242 0.000 2.319 67 H HA -0.170 4.386 4.556 0.000 0.000 0.299 67 H C 2.210 177.496 175.328 -0.070 0.000 1.092 67 H CA 2.927 59.043 56.048 0.113 0.000 1.302 67 H CB -0.828 29.009 29.762 0.125 0.000 1.373 67 H HN 0.252 nan 8.280 nan 0.000 0.497 68 V N -1.555 118.144 119.914 -0.358 0.000 2.913 68 V HA -0.108 4.011 4.120 -0.001 0.000 0.260 68 V C 1.780 177.563 176.094 -0.519 0.000 1.098 68 V CA 1.539 63.516 62.300 -0.539 0.000 1.121 68 V CB -0.446 31.005 31.823 -0.620 0.000 0.714 68 V HN 0.363 nan 8.190 nan 0.000 0.487 69 M N -0.077 119.202 119.600 -0.535 0.000 2.516 69 M HA 0.218 4.698 4.480 -0.001 0.000 0.259 69 M C 1.704 177.560 176.300 -0.740 0.000 1.146 69 M CA 1.254 56.156 55.300 -0.663 0.000 1.122 69 M CB -0.817 31.302 32.600 -0.801 0.000 1.341 69 M HN 0.549 nan 8.290 nan 0.000 0.478 70 H N -1.029 117.763 119.070 -0.463 0.000 2.927 70 H HA 0.222 4.778 4.556 -0.001 0.000 0.255 70 H C 0.047 175.240 175.328 -0.225 0.000 0.974 70 H CA -0.176 55.649 56.048 -0.372 0.000 1.199 70 H CB 0.624 30.052 29.762 -0.556 0.000 1.447 70 H HN 0.114 nan 8.280 nan 0.000 0.467 71 D N 0.377 120.707 120.400 -0.116 0.000 2.387 71 D HA 0.143 4.782 4.640 -0.001 0.000 0.251 71 D C 0.804 177.064 176.300 -0.067 0.000 1.141 71 D CA -0.101 53.883 54.000 -0.026 0.000 0.987 71 D CB 1.374 42.208 40.800 0.057 0.000 1.116 71 D HN 0.146 nan 8.370 nan 0.000 0.491 72 K N 0.069 120.468 120.400 -0.002 0.000 2.334 72 K HA 0.121 4.441 4.320 -0.001 0.000 0.195 72 K C 0.259 176.854 176.600 -0.009 0.000 1.045 72 K CA 0.183 56.462 56.287 -0.013 0.000 1.004 72 K CB 0.447 32.951 32.500 0.006 0.000 0.837 72 K HN 0.128 nan 8.250 nan 0.000 0.510 73 N N 2.466 121.181 118.700 0.024 0.000 3.025 73 N HA 0.045 4.785 4.740 -0.001 0.000 0.315 73 N C -0.889 174.623 175.510 0.003 0.000 1.511 73 N CA 0.181 53.237 53.050 0.011 0.000 1.097 73 N CB 0.862 39.366 38.487 0.028 0.000 1.395 73 N HN 0.178 nan 8.380 nan 0.000 0.511 74 T N -2.832 111.697 114.554 -0.042 0.000 2.943 74 T HA 0.355 4.705 4.350 -0.001 0.000 0.284 74 T C 1.404 176.032 174.700 -0.120 0.000 1.015 74 T CA -0.682 61.379 62.100 -0.065 0.000 1.042 74 T CB 2.274 71.059 68.868 -0.139 0.000 1.055 74 T HN -0.022 nan 8.240 nan 0.000 0.500 75 K N -0.156 120.130 120.400 -0.190 0.000 2.057 75 K HA 0.027 4.347 4.320 -0.001 0.000 0.207 75 K C -0.196 176.059 176.600 -0.574 0.000 1.049 75 K CA 1.289 57.327 56.287 -0.416 0.000 0.931 75 K CB -0.157 31.984 32.500 -0.599 0.000 0.714 75 K HN 0.510 nan 8.250 nan 0.000 0.440 76 F N 0.917 120.791 119.950 -0.127 0.000 2.507 76 F HA 0.307 4.833 4.527 -0.001 0.000 0.327 76 F C 0.209 175.934 175.800 -0.125 0.000 1.068 76 F CA -1.117 56.812 58.000 -0.119 0.000 0.965 76 F CB 1.053 39.964 39.000 -0.148 0.000 1.192 76 F HN -0.392 nan 8.300 nan 0.000 0.476 77 K N 1.307 121.754 120.400 0.078 0.000 2.412 77 K HA 0.263 4.583 4.320 -0.001 0.000 0.281 77 K C 0.242 176.795 176.600 -0.078 0.000 1.027 77 K CA -0.282 55.997 56.287 -0.014 0.000 0.989 77 K CB 0.632 33.133 32.500 0.001 0.000 0.935 77 K HN 0.788 nan 8.250 nan 0.000 0.475 78 S N 1.323 116.937 115.700 -0.143 0.000 2.634 78 S HA 0.046 4.516 4.470 -0.001 0.000 0.261 78 S C 1.396 175.839 174.600 -0.262 0.000 1.271 78 S CA -0.895 57.160 58.200 -0.241 0.000 0.985 78 S CB 0.857 63.886 63.200 -0.287 0.000 0.968 78 S HN 0.731 nan 8.310 nan 0.000 0.568 79 C N 0.156 119.230 119.300 -0.375 0.000 2.413 79 C HA -0.051 4.409 4.460 -0.001 0.000 0.276 79 C C 2.753 177.440 174.990 -0.505 0.000 1.236 79 C CA 0.527 59.264 59.018 -0.469 0.000 1.735 79 C CB -1.757 25.658 27.740 -0.542 0.000 2.031 79 C HN 0.754 nan 8.230 nan 0.000 0.474 80 V N 1.512 121.200 119.914 -0.377 0.000 2.453 80 V HA -0.022 4.098 4.120 -0.001 0.000 0.247 80 V C 2.698 178.737 176.094 -0.091 0.000 1.048 80 V CA 2.207 64.381 62.300 -0.211 0.000 1.049 80 V CB -1.558 30.192 31.823 -0.121 0.000 0.672 80 V HN 0.661 nan 8.190 nan 0.000 0.457 81 G N -1.066 107.670 108.800 -0.107 0.000 2.446 81 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.217 81 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.217 81 G C 1.914 176.810 174.900 -0.007 0.000 1.168 81 G CA 1.284 46.354 45.100 -0.050 0.000 0.771 81 G HN 0.541 nan 8.290 nan 0.000 0.551 82 C N 0.043 119.339 119.300 -0.006 0.000 2.440 82 C HA 0.038 4.498 4.460 -0.001 0.000 0.278 82 C C 2.500 177.584 174.990 0.157 0.000 1.295 82 C CA 1.210 60.270 59.018 0.070 0.000 1.738 82 C CB -1.383 26.411 27.740 0.091 0.000 1.987 82 C HN 0.617 nan 8.230 nan 0.000 0.492 83 H N -0.791 118.272 119.070 -0.011 0.000 2.456 83 H HA -0.104 4.451 4.556 -0.000 0.000 0.296 83 H C 2.261 177.584 175.328 -0.009 0.000 1.079 83 H CA 1.442 57.486 56.048 -0.008 0.000 1.322 83 H CB 0.162 29.917 29.762 -0.011 0.000 1.388 83 H HN 0.399 nan 8.280 nan 0.000 0.538 84 V N 1.145 121.128 119.914 0.116 0.000 2.343 84 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 84 V C 1.954 178.070 176.094 0.038 0.000 1.051 84 V CA 1.792 64.128 62.300 0.060 0.000 1.036 84 V CB -0.270 31.577 31.823 0.040 0.000 0.654 84 V HN 0.485 nan 8.190 nan 0.000 0.451 85 E N -0.485 119.738 120.200 0.038 0.000 2.150 85 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 85 E C 2.217 178.824 176.600 0.012 0.000 0.985 85 E CA 1.192 57.606 56.400 0.023 0.000 0.814 85 E CB -0.107 29.607 29.700 0.023 0.000 0.752 85 E HN 0.444 nan 8.360 nan 0.000 0.466 86 V N 1.152 121.072 119.914 0.010 0.000 2.453 86 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 86 V C 2.212 178.284 176.094 -0.037 0.000 1.048 86 V CA 1.706 63.992 62.300 -0.024 0.000 1.049 86 V CB -0.346 31.438 31.823 -0.066 0.000 0.672 86 V HN 0.292 nan 8.190 nan 0.000 0.457 87 A N -0.871 121.932 122.820 -0.028 0.000 1.968 87 A HA 0.299 4.619 4.320 -0.001 0.000 0.217 87 A C 1.934 179.509 177.584 -0.016 0.000 1.169 87 A CA 1.552 53.572 52.037 -0.029 0.000 0.638 87 A CB -0.801 18.190 19.000 -0.015 0.000 0.812 87 A HN 0.907 nan 8.150 nan 0.000 0.446 88 G N -0.891 107.906 108.800 -0.006 0.000 2.611 88 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.301 88 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.301 88 G C 1.043 175.943 174.900 -0.001 0.000 1.233 88 G CA 1.066 46.164 45.100 -0.003 0.000 0.993 88 G HN 1.637 nan 8.290 nan 0.000 0.553 89 A N -0.052 122.767 122.820 -0.002 0.000 2.460 89 A HA 0.477 4.797 4.320 -0.001 0.000 0.258 89 A C 0.637 178.220 177.584 -0.002 0.000 1.300 89 A CA 1.176 53.213 52.037 -0.000 0.000 0.913 89 A CB 0.019 19.019 19.000 -0.000 0.000 1.031 89 A HN 0.653 nan 8.150 nan 0.000 0.512 90 D N 0.706 121.102 120.400 -0.006 0.000 2.380 90 D HA 0.494 5.134 4.640 -0.001 0.000 0.230 90 D C 1.242 177.538 176.300 -0.005 0.000 1.154 90 D CA 0.460 54.455 54.000 -0.008 0.000 0.859 90 D CB 1.407 42.199 40.800 -0.015 0.000 1.045 90 D HN 0.127 nan 8.370 nan 0.000 0.495 91 A N 4.218 127.037 122.820 -0.002 0.000 1.917 91 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 91 A C 2.098 179.682 177.584 0.001 0.000 1.182 91 A CA 2.057 54.095 52.037 0.002 0.000 0.633 91 A CB -0.513 18.489 19.000 0.004 0.000 0.819 91 A HN 0.648 nan 8.150 nan 0.000 0.448 92 A N -0.629 122.188 122.820 -0.004 0.000 1.877 92 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 92 A C 2.153 179.730 177.584 -0.012 0.000 1.186 92 A CA 1.883 53.916 52.037 -0.007 0.000 0.620 92 A CB -0.417 18.577 19.000 -0.010 0.000 0.822 92 A HN 0.526 nan 8.150 nan 0.000 0.443 93 K N -0.421 119.968 120.400 -0.019 0.000 2.097 93 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 93 K C 2.102 178.690 176.600 -0.020 0.000 1.050 93 K CA 1.541 57.809 56.287 -0.032 0.000 0.938 93 K CB -0.119 32.355 32.500 -0.043 0.000 0.718 93 K HN 0.395 nan 8.250 nan 0.000 0.442 94 K N 0.803 121.200 120.400 -0.004 0.000 2.063 94 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 94 K C 2.102 178.716 176.600 0.025 0.000 1.048 94 K CA 1.162 57.457 56.287 0.013 0.000 0.928 94 K CB 0.036 32.546 32.500 0.017 0.000 0.713 94 K HN -0.059 nan 8.250 nan 0.000 0.442 95 K N 1.183 121.594 120.400 0.019 0.000 2.026 95 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 95 K C 1.376 177.994 176.600 0.031 0.000 1.048 95 K CA 1.731 58.035 56.287 0.028 0.000 0.929 95 K CB -0.131 32.382 32.500 0.022 0.000 0.713 95 K HN 0.070 nan 8.250 nan 0.000 0.439 96 D N 0.545 120.953 120.400 0.014 0.000 2.144 96 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 96 D C 1.837 178.147 176.300 0.017 0.000 0.978 96 D CA 0.924 54.928 54.000 0.007 0.000 0.833 96 D CB 0.140 40.928 40.800 -0.019 0.000 0.961 96 D HN 0.225 nan 8.370 nan 0.000 0.470 97 L N -0.471 120.762 121.223 0.016 0.000 2.556 97 L HA 0.106 4.446 4.340 -0.001 0.000 0.226 97 L C 1.731 178.714 176.870 0.188 0.000 1.089 97 L CA 0.766 55.643 54.840 0.061 0.000 0.864 97 L CB 0.342 42.331 42.059 -0.117 0.000 1.067 97 L HN 0.055 nan 8.230 nan 0.000 0.477 98 T N -4.545 110.076 114.554 0.113 0.000 3.016 98 T HA 0.191 4.541 4.350 -0.001 0.000 0.271 98 T C 0.998 175.759 174.700 0.102 0.000 0.968 98 T CA 0.177 62.344 62.100 0.111 0.000 0.891 98 T CB 0.224 69.146 68.868 0.089 0.000 1.149 98 T HN 0.082 nan 8.240 nan 0.000 0.524 99 G N 0.228 109.084 108.800 0.093 0.000 2.491 99 G HA2 0.324 4.284 3.960 -0.001 0.000 0.238 99 G HA3 0.324 4.284 3.960 -0.001 0.000 0.238 99 G C 0.939 175.925 174.900 0.143 0.000 1.277 99 G CA -0.166 44.992 45.100 0.097 0.000 0.851 99 G HN 0.456 nan 8.290 nan 0.000 0.573 100 C N 0.270 119.652 119.300 0.136 0.000 2.495 100 C HA 0.320 4.780 4.460 -0.001 0.000 0.275 100 C C 1.163 176.247 174.990 0.158 0.000 1.392 100 C CA 0.268 59.390 59.018 0.172 0.000 1.766 100 C CB -0.940 26.862 27.740 0.104 0.000 1.933 100 C HN 0.616 nan 8.230 nan 0.000 0.519 101 K N 0.002 120.473 120.400 0.118 0.000 2.508 101 K HA 0.338 4.657 4.320 -0.001 0.000 0.260 101 K C -0.566 176.085 176.600 0.086 0.000 0.949 101 K CA -0.598 55.749 56.287 0.100 0.000 0.834 101 K CB 1.071 33.605 32.500 0.058 0.000 1.365 101 K HN -0.267 nan 8.250 nan 0.000 0.437 102 K N -0.609 119.839 120.400 0.081 0.000 3.160 102 K HA -0.151 4.168 4.320 -0.001 0.000 0.280 102 K C -0.525 176.111 176.600 0.059 0.000 1.154 102 K CA 1.233 57.556 56.287 0.060 0.000 0.822 102 K CB -2.036 30.490 32.500 0.044 0.000 1.239 102 K HN 0.720 nan 8.250 nan 0.000 0.489 103 S N -1.641 114.105 115.700 0.077 0.000 2.739 103 S HA 0.517 4.987 4.470 -0.001 0.000 0.306 103 S C 0.990 175.619 174.600 0.047 0.000 1.115 103 S CA -0.875 57.363 58.200 0.063 0.000 0.985 103 S CB 1.871 65.120 63.200 0.083 0.000 1.133 103 S HN 0.125 nan 8.310 nan 0.000 0.541 104 K N -0.527 119.891 120.400 0.030 0.000 2.439 104 K HA 0.091 4.410 4.320 -0.001 0.000 0.197 104 K C 1.426 178.025 176.600 -0.001 0.000 1.041 104 K CA 0.742 57.038 56.287 0.015 0.000 0.970 104 K CB -0.432 32.070 32.500 0.003 0.000 0.773 104 K HN 0.575 nan 8.250 nan 0.000 0.479 105 C N -0.369 118.910 119.300 -0.036 0.000 2.541 105 C HA 0.114 4.574 4.460 -0.001 0.000 0.284 105 C C 0.759 175.602 174.990 -0.246 0.000 1.341 105 C CA -0.075 58.833 59.018 -0.184 0.000 1.732 105 C CB -0.249 27.294 27.740 -0.327 0.000 2.126 105 C HN 0.363 nan 8.230 nan 0.000 0.505 106 H N 0.455 119.567 119.070 0.069 0.000 2.589 106 H HA 0.547 5.103 4.556 -0.001 0.000 0.351 106 H C -0.373 174.988 175.328 0.055 0.000 1.074 106 H CA -0.005 56.084 56.048 0.068 0.000 1.203 106 H CB 1.229 31.040 29.762 0.081 0.000 1.558 106 H HN 0.394 nan 8.280 nan 0.000 0.522 107 E N 0.000 120.304 120.200 0.174 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.465 56.400 0.109 0.000 0.976 107 E CB 0.000 29.757 29.700 0.096 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440