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 3hnu_1_X DATA FIRST_RESID 1 DATA SEQUENCE MSYADSSRNA VLTNGGRTLR AECRNADGNW VTSELDLDTI IGNNDGHFQW DATA SEQUENCE GGQNFTETAE DIRFHPKEGA AEQPILRARL RDCNGEFHDR DVNLNRIQNV DATA SEQUENCE NGRLVF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 S N 0.723 116.406 115.700 -0.028 0.000 2.558 2 S HA 0.075 4.569 4.470 0.040 0.000 0.293 2 S C 1.314 175.889 174.600 -0.041 0.000 1.292 2 S CA 0.321 58.502 58.200 -0.031 0.000 1.063 2 S CB 0.419 63.562 63.200 -0.095 0.000 0.831 2 S HN 0.570 nan 8.310 nan 0.000 0.499 3 Y N 3.887 124.210 120.300 0.039 0.000 2.298 3 Y HA -0.037 4.533 4.550 0.033 0.000 0.287 3 Y C 1.996 177.946 175.900 0.083 0.000 1.164 3 Y CA 1.262 59.396 58.100 0.056 0.000 1.229 3 Y CB -1.044 37.459 38.460 0.071 0.000 0.977 3 Y HN 0.656 nan 8.280 nan 0.000 0.538 4 A N 0.612 122.853 122.820 -0.964 0.000 2.067 4 A HA -0.132 4.213 4.320 0.040 0.000 0.219 4 A C 1.554 179.015 177.584 -0.206 0.000 1.158 4 A CA 1.500 53.114 52.037 -0.705 0.000 0.661 4 A CB -0.690 17.930 19.000 -0.633 0.000 0.801 4 A HN 0.519 nan 8.150 nan 0.000 0.452 5 D N -0.149 120.168 120.400 -0.139 0.000 2.348 5 D HA -0.038 4.627 4.640 0.040 0.000 0.216 5 D C 1.271 177.581 176.300 0.017 0.000 0.970 5 D CA 1.425 55.398 54.000 -0.044 0.000 0.889 5 D CB 0.043 40.819 40.800 -0.040 0.000 0.912 5 D HN 0.561 nan 8.370 nan 0.000 0.524 6 S N -1.903 113.821 115.700 0.041 0.000 3.073 6 S HA 0.381 4.876 4.470 0.040 0.000 0.252 6 S C 0.173 174.877 174.600 0.174 0.000 0.953 6 S CA -0.636 57.603 58.200 0.065 0.000 1.105 6 S CB 0.472 63.663 63.200 -0.016 0.000 1.070 6 S HN -0.138 nan 8.310 nan 0.000 0.574 7 S N 1.652 117.526 115.700 0.290 0.000 2.704 7 S HA 0.872 5.366 4.470 0.040 0.000 0.296 7 S C -0.667 174.171 174.600 0.396 0.000 1.138 7 S CA -1.146 57.329 58.200 0.460 0.000 0.875 7 S CB 1.993 65.465 63.200 0.453 0.000 1.151 7 S HN 0.757 nan 8.310 nan 0.000 0.500 8 R N -0.285 120.406 120.500 0.317 0.000 2.752 8 R HA 0.577 4.941 4.340 0.040 0.000 0.271 8 R C -1.394 174.963 176.300 0.096 0.000 1.026 8 R CA -0.812 55.347 56.100 0.098 0.000 0.901 8 R CB 0.144 30.334 30.300 -0.184 0.000 1.243 8 R HN 0.492 nan 8.270 nan 0.000 0.463 9 N N -1.288 117.442 118.700 0.049 0.000 2.735 9 N HA -0.186 4.578 4.740 0.040 0.000 0.248 9 N C -0.862 174.723 175.510 0.124 0.000 1.083 9 N CA 1.149 54.229 53.050 0.051 0.000 0.703 9 N CB -1.298 37.188 38.487 -0.002 0.000 1.005 9 N HN 0.792 nan 8.380 nan 0.000 0.550 10 A N -0.163 122.783 122.820 0.211 0.000 2.450 10 A HA 0.533 4.878 4.320 0.040 0.000 0.255 10 A C 0.835 178.628 177.584 0.349 0.000 1.096 10 A CA 0.188 52.409 52.037 0.306 0.000 0.778 10 A CB 0.646 19.956 19.000 0.516 0.000 1.031 10 A HN 0.663 nan 8.150 nan 0.000 0.494 11 V N 0.755 120.803 119.914 0.222 0.000 3.078 11 V HA 0.791 4.935 4.120 0.040 0.000 0.311 11 V C -0.816 175.282 176.094 0.006 0.000 1.138 11 V CA -1.098 61.328 62.300 0.209 0.000 1.007 11 V CB 1.608 33.500 31.823 0.115 0.000 1.045 11 V HN 0.874 nan 8.190 nan 0.000 0.432 12 L N 3.368 124.620 121.223 0.048 0.000 2.295 12 L HA 0.907 5.272 4.340 0.040 0.000 0.285 12 L C 0.392 177.264 176.870 0.004 0.000 1.035 12 L CA 0.964 55.758 54.840 -0.076 0.000 0.806 12 L CB 1.489 43.533 42.059 -0.024 0.000 1.214 12 L HN 1.296 nan 8.230 nan 0.000 0.426 13 T N 0.452 114.994 114.554 -0.021 0.000 2.693 13 T HA 0.414 4.788 4.350 0.040 0.000 0.278 13 T C 0.175 174.870 174.700 -0.008 0.000 0.994 13 T CA -0.355 61.743 62.100 -0.004 0.000 1.033 13 T CB 1.057 69.921 68.868 -0.007 0.000 1.342 13 T HN 0.583 nan 8.240 nan 0.000 0.538 14 N N -0.246 118.449 118.700 -0.008 0.000 2.758 14 N HA -0.110 4.654 4.740 0.040 0.000 0.248 14 N C 0.804 176.302 175.510 -0.020 0.000 1.076 14 N CA 2.179 55.220 53.050 -0.015 0.000 0.696 14 N CB -1.503 36.973 38.487 -0.019 0.000 0.979 14 N HN 2.033 nan 8.380 nan 0.000 0.550 15 G N -1.486 107.306 108.800 -0.014 0.000 2.160 15 G HA2 0.096 4.080 3.960 0.040 0.000 0.251 15 G HA3 0.096 4.080 3.960 0.040 0.000 0.251 15 G C 1.472 176.358 174.900 -0.022 0.000 1.008 15 G CA 0.943 46.030 45.100 -0.021 0.000 0.724 15 G HN 1.831 nan 8.290 nan 0.000 0.514 16 G N -1.489 107.314 108.800 0.004 0.000 2.157 16 G HA2 -0.272 3.713 3.960 0.040 0.000 0.239 16 G HA3 -0.272 3.713 3.960 0.040 0.000 0.239 16 G C 1.018 175.951 174.900 0.055 0.000 0.982 16 G CA 1.141 46.268 45.100 0.045 0.000 0.650 16 G HN 0.954 nan 8.290 nan 0.000 0.527 17 R N -0.474 120.024 120.500 -0.003 0.000 2.156 17 R HA 0.185 4.549 4.340 0.040 0.000 0.207 17 R C 0.377 176.689 176.300 0.021 0.000 1.040 17 R CA 1.254 57.352 56.100 -0.003 0.000 1.013 17 R CB 0.273 30.543 30.300 -0.050 0.000 0.931 17 R HN 0.324 nan 8.270 nan 0.000 0.465 18 T N 1.564 116.105 114.554 -0.020 0.000 2.786 18 T HA 0.294 4.669 4.350 0.040 0.000 0.283 18 T C -1.125 173.510 174.700 -0.109 0.000 0.992 18 T CA -0.584 61.486 62.100 -0.049 0.000 0.954 18 T CB 1.880 70.726 68.868 -0.037 0.000 0.934 18 T HN -0.093 nan 8.240 nan 0.000 0.440 19 L N 4.240 125.368 121.223 -0.158 0.000 2.290 19 L HA 0.579 4.943 4.340 0.040 0.000 0.284 19 L C 0.185 176.957 176.870 -0.164 0.000 1.078 19 L CA -0.078 54.610 54.840 -0.254 0.000 0.815 19 L CB 0.376 42.226 42.059 -0.349 0.000 1.162 19 L HN 0.554 nan 8.230 nan 0.000 0.435 20 R N 4.334 124.762 120.500 -0.119 0.000 2.599 20 R HA 0.899 5.263 4.340 0.040 0.000 0.295 20 R C -1.492 174.808 176.300 0.000 0.000 0.963 20 R CA -0.192 55.880 56.100 -0.047 0.000 0.883 20 R CB 1.535 31.827 30.300 -0.014 0.000 1.171 20 R HN 0.861 nan 8.270 nan 0.000 0.450 21 A N 3.070 125.910 122.820 0.033 0.000 2.602 21 A HA 0.434 4.779 4.320 0.040 0.000 0.290 21 A C -1.554 176.113 177.584 0.139 0.000 1.114 21 A CA -0.858 51.248 52.037 0.115 0.000 0.683 21 A CB 1.643 20.757 19.000 0.190 0.000 1.281 21 A HN 0.759 nan 8.150 nan 0.000 0.416 22 E N -0.066 120.251 120.200 0.194 0.000 2.156 22 E HA 0.486 4.861 4.350 0.040 0.000 0.279 22 E C -1.350 175.519 176.600 0.449 0.000 0.965 22 E CA -0.313 56.252 56.400 0.275 0.000 0.789 22 E CB 1.437 31.272 29.700 0.225 0.000 1.098 22 E HN 0.537 nan 8.360 nan 0.000 0.397 23 C N 3.250 122.760 119.300 0.350 0.000 2.345 23 C HA 0.378 4.863 4.460 0.040 0.000 0.323 23 C C 0.305 175.300 174.990 0.008 0.000 1.276 23 C CA -0.776 58.378 59.018 0.227 0.000 1.543 23 C CB 0.585 28.405 27.740 0.133 0.000 2.211 23 C HN 0.760 nan 8.230 nan 0.000 0.493 24 R N 3.046 123.348 120.500 -0.329 0.000 2.438 24 R HA 0.262 4.627 4.340 0.040 0.000 0.287 24 R C 0.307 176.382 176.300 -0.375 0.000 1.077 24 R CA 0.129 55.753 56.100 -0.794 0.000 1.034 24 R CB 0.523 30.068 30.300 -1.258 0.000 0.993 24 R HN 0.932 nan 8.270 nan 0.000 0.459 25 N N 2.835 121.340 118.700 -0.325 0.000 2.604 25 N HA 0.191 4.955 4.740 0.040 0.000 0.297 25 N C 0.324 175.730 175.510 -0.172 0.000 1.266 25 N CA -0.155 52.787 53.050 -0.180 0.000 0.961 25 N CB 0.486 38.905 38.487 -0.114 0.000 1.166 25 N HN 0.463 nan 8.380 nan 0.000 0.601 26 A N -0.787 121.967 122.820 -0.110 0.000 2.015 26 A HA -0.114 4.231 4.320 0.040 0.000 0.219 26 A C 1.171 178.702 177.584 -0.089 0.000 1.163 26 A CA 1.352 53.335 52.037 -0.090 0.000 0.646 26 A CB -0.691 18.272 19.000 -0.061 0.000 0.806 26 A HN 0.711 nan 8.150 nan 0.000 0.448 27 D N -1.171 119.175 120.400 -0.089 0.000 2.312 27 D HA 0.136 4.801 4.640 0.040 0.000 0.211 27 D C 1.477 177.720 176.300 -0.095 0.000 0.964 27 D CA 1.314 55.270 54.000 -0.073 0.000 0.877 27 D CB -0.027 40.740 40.800 -0.054 0.000 0.924 27 D HN 0.630 nan 8.370 nan 0.000 0.515 28 G N 0.630 109.329 108.800 -0.168 0.000 2.159 28 G HA2 -0.228 3.756 3.960 0.040 0.000 0.227 28 G HA3 -0.228 3.756 3.960 0.040 0.000 0.227 28 G C 0.281 175.009 174.900 -0.287 0.000 0.986 28 G CA -0.323 44.642 45.100 -0.224 0.000 0.651 28 G HN 0.179 nan 8.290 nan 0.000 0.523 29 N N -0.532 118.027 118.700 -0.235 0.000 2.434 29 N HA 0.620 5.384 4.740 0.040 0.000 0.266 29 N C -0.635 174.689 175.510 -0.311 0.000 1.223 29 N CA -0.012 52.948 53.050 -0.150 0.000 0.972 29 N CB 0.535 39.011 38.487 -0.017 0.000 1.207 29 N HN 0.281 nan 8.380 nan 0.000 0.525 30 W N 0.067 121.380 121.300 0.021 0.000 2.471 30 W HA 0.486 5.167 4.660 0.036 0.000 0.318 30 W C -0.698 175.836 176.519 0.025 0.000 1.034 30 W CA -0.631 56.730 57.345 0.026 0.000 1.224 30 W CB 1.047 30.524 29.460 0.028 0.000 1.335 30 W HN -0.059 nan 8.180 nan 0.000 0.452 31 V N 3.050 123.083 119.914 0.199 0.000 2.459 31 V HA 0.391 4.536 4.120 0.040 0.000 0.295 31 V C 0.141 176.315 176.094 0.133 0.000 1.029 31 V CA -0.885 61.489 62.300 0.124 0.000 0.874 31 V CB 1.631 33.489 31.823 0.059 0.000 0.985 31 V HN 0.463 nan 8.190 nan 0.000 0.438 32 T N 3.771 118.387 114.554 0.104 0.000 2.814 32 T HA 0.322 4.697 4.350 0.040 0.000 0.297 32 T C 0.127 174.862 174.700 0.059 0.000 0.956 32 T CA 0.292 62.442 62.100 0.085 0.000 1.123 32 T CB 0.794 69.700 68.868 0.063 0.000 0.902 32 T HN 0.705 nan 8.240 nan 0.000 0.528 33 S N 2.814 118.546 115.700 0.053 0.000 2.536 33 S HA 0.483 4.977 4.470 0.040 0.000 0.287 33 S C -1.152 173.450 174.600 0.002 0.000 1.101 33 S CA -0.867 57.349 58.200 0.027 0.000 0.950 33 S CB 1.160 64.377 63.200 0.029 0.000 1.056 33 S HN 0.693 nan 8.310 nan 0.000 0.481 34 E N 1.634 121.829 120.200 -0.008 0.000 2.256 34 E HA 0.610 4.985 4.350 0.040 0.000 0.267 34 E C -1.606 174.975 176.600 -0.031 0.000 0.892 34 E CA -0.924 55.460 56.400 -0.027 0.000 0.775 34 E CB 2.277 31.967 29.700 -0.017 0.000 1.207 34 E HN 0.368 nan 8.360 nan 0.000 0.420 35 L N 2.316 123.508 121.223 -0.051 0.000 2.439 35 L HA 0.299 4.663 4.340 0.040 0.000 0.270 35 L C -1.347 175.505 176.870 -0.031 0.000 0.972 35 L CA -0.622 54.198 54.840 -0.033 0.000 0.836 35 L CB 1.705 43.739 42.059 -0.041 0.000 1.255 35 L HN 0.387 nan 8.230 nan 0.000 0.404 36 D N 4.601 124.997 120.400 -0.007 0.000 2.344 36 D HA 0.121 4.785 4.640 0.040 0.000 0.253 36 D C 1.112 177.424 176.300 0.020 0.000 1.255 36 D CA 0.176 54.177 54.000 0.001 0.000 0.894 36 D CB 0.697 41.499 40.800 0.003 0.000 1.067 36 D HN 0.678 nan 8.370 nan 0.000 0.492 37 L N 2.651 123.897 121.223 0.039 0.000 2.275 37 L HA -0.096 4.268 4.340 0.040 0.000 0.215 37 L C 1.498 178.461 176.870 0.155 0.000 1.119 37 L CA 0.559 55.441 54.840 0.069 0.000 0.790 37 L CB -0.093 42.018 42.059 0.086 0.000 0.919 37 L HN 0.334 nan 8.230 nan 0.000 0.443 38 D N -0.374 120.112 120.400 0.143 0.000 2.348 38 D HA -0.109 4.556 4.640 0.040 0.000 0.216 38 D C 2.146 178.481 176.300 0.058 0.000 0.970 38 D CA 1.376 55.437 54.000 0.102 0.000 0.889 38 D CB 0.161 40.936 40.800 -0.040 0.000 0.912 38 D HN 0.369 nan 8.370 nan 0.000 0.524 39 T N -1.821 112.756 114.554 0.038 0.000 3.088 39 T HA -0.014 4.361 4.350 0.040 0.000 0.259 39 T C 1.784 176.491 174.700 0.012 0.000 1.122 39 T CA 0.395 62.512 62.100 0.029 0.000 1.095 39 T CB -0.177 68.711 68.868 0.034 0.000 0.930 39 T HN 0.393 nan 8.240 nan 0.000 0.508 40 I N -3.158 117.389 120.570 -0.038 0.000 4.670 40 I HA 0.550 4.744 4.170 0.040 0.000 0.339 40 I C -0.383 175.595 176.117 -0.232 0.000 1.310 40 I CA -0.699 60.485 61.300 -0.194 0.000 1.288 40 I CB 0.624 38.374 38.000 -0.417 0.000 1.427 40 I HN 0.004 nan 8.210 nan 0.000 0.494 41 I N 2.113 122.608 120.570 -0.125 0.000 2.466 41 I HA 0.681 4.875 4.170 0.040 0.000 0.289 41 I C 0.217 176.374 176.117 0.068 0.000 1.026 41 I CA -0.738 60.442 61.300 -0.199 0.000 1.078 41 I CB 1.951 39.634 38.000 -0.527 0.000 1.249 41 I HN 0.120 nan 8.210 nan 0.000 0.429 42 G N 3.040 111.864 108.800 0.041 0.000 2.597 42 G HA2 0.324 4.308 3.960 0.040 0.000 0.317 42 G HA3 0.324 4.308 3.960 0.040 0.000 0.317 42 G C -1.146 173.826 174.900 0.120 0.000 1.230 42 G CA -0.451 44.720 45.100 0.118 0.000 0.996 42 G HN 0.521 nan 8.290 nan 0.000 0.490 43 N N 0.390 119.145 118.700 0.092 0.000 2.511 43 N HA 0.140 4.905 4.740 0.040 0.000 0.249 43 N C -1.071 174.437 175.510 -0.002 0.000 0.971 43 N CA -0.670 52.384 53.050 0.006 0.000 0.938 43 N CB 1.091 39.571 38.487 -0.012 0.000 1.131 43 N HN 0.346 nan 8.380 nan 0.000 0.505 44 N N 3.167 121.872 118.700 0.007 0.000 2.546 44 N HA 0.140 4.904 4.740 0.040 0.000 0.238 44 N C -0.795 174.731 175.510 0.027 0.000 0.984 44 N CA -0.052 53.011 53.050 0.022 0.000 0.935 44 N CB 0.225 38.736 38.487 0.042 0.000 1.122 44 N HN 0.616 nan 8.380 nan 0.000 0.510 45 D N 3.405 123.803 120.400 -0.004 0.000 2.686 45 D HA -0.185 4.480 4.640 0.040 0.000 0.235 45 D C 0.831 177.107 176.300 -0.040 0.000 1.160 45 D CA 2.018 56.012 54.000 -0.010 0.000 0.645 45 D CB -1.232 39.579 40.800 0.019 0.000 1.039 45 D HN 0.968 nan 8.370 nan 0.000 0.423 46 G N -0.476 108.259 108.800 -0.109 0.000 2.157 46 G HA2 -0.286 3.699 3.960 0.040 0.000 0.248 46 G HA3 -0.286 3.699 3.960 0.040 0.000 0.248 46 G C 0.152 174.794 174.900 -0.430 0.000 0.979 46 G CA 0.389 45.355 45.100 -0.224 0.000 0.650 46 G HN 0.685 nan 8.290 nan 0.000 0.529 47 H N -1.114 117.858 119.070 -0.164 0.000 2.622 47 H HA 0.520 5.099 4.556 0.038 0.000 0.363 47 H C -0.068 175.159 175.328 -0.169 0.000 1.151 47 H CA -0.929 55.022 56.048 -0.162 0.000 1.184 47 H CB 1.118 30.836 29.762 -0.074 0.000 1.643 47 H HN 0.020 nan 8.280 nan 0.000 0.531 48 F N 1.393 121.342 119.950 -0.002 0.000 2.572 48 F HA 0.040 4.599 4.527 0.053 0.000 0.370 48 F C 0.978 176.688 175.800 -0.149 0.000 1.103 48 F CA 0.614 58.514 58.000 -0.166 0.000 1.286 48 F CB 0.476 39.286 39.000 -0.315 0.000 1.105 48 F HN 0.309 nan 8.300 nan 0.000 0.583 49 Q N 4.165 123.970 119.800 0.009 0.000 2.294 49 Q HA 0.222 4.586 4.340 0.040 0.000 0.264 49 Q C -1.602 174.370 176.000 -0.047 0.000 0.992 49 Q CA -0.728 55.077 55.803 0.004 0.000 0.747 49 Q CB 0.829 29.602 28.738 0.058 0.000 1.262 49 Q HN 0.676 nan 8.270 nan 0.000 0.452 50 W N 2.743 124.063 121.300 0.032 0.000 2.223 50 W HA 0.280 4.953 4.660 0.022 0.000 0.334 50 W C 1.534 178.072 176.519 0.033 0.000 1.334 50 W CA 1.525 58.853 57.345 -0.027 0.000 1.246 50 W CB 0.753 30.279 29.460 0.110 0.000 1.184 50 W HN 1.010 nan 8.180 nan 0.000 0.563 51 G N 1.513 110.426 108.800 0.188 0.000 2.199 51 G HA2 -0.231 3.754 3.960 0.040 0.000 0.254 51 G HA3 -0.231 3.754 3.960 0.040 0.000 0.254 51 G C 0.526 175.495 174.900 0.114 0.000 0.982 51 G CA -0.268 44.958 45.100 0.210 0.000 0.632 51 G HN 1.003 nan 8.290 nan 0.000 0.529 52 G N -0.549 108.292 108.800 0.069 0.000 2.553 52 G HA2 0.654 4.638 3.960 0.040 0.000 0.278 52 G HA3 0.654 4.638 3.960 0.040 0.000 0.278 52 G C 0.017 174.943 174.900 0.043 0.000 1.349 52 G CA 0.491 45.623 45.100 0.055 0.000 1.037 52 G HN 1.254 nan 8.290 nan 0.000 0.508 53 Q N -2.583 117.251 119.800 0.056 0.000 2.456 53 Q HA 0.434 4.798 4.340 0.040 0.000 0.284 53 Q C -0.534 175.508 176.000 0.069 0.000 1.061 53 Q CA -0.852 54.986 55.803 0.059 0.000 0.799 53 Q CB 1.251 30.013 28.738 0.039 0.000 1.445 53 Q HN 0.692 nan 8.270 nan 0.000 0.411 54 N N 0.128 118.860 118.700 0.054 0.000 2.754 54 N HA -0.244 4.520 4.740 0.040 0.000 0.248 54 N C 0.135 175.622 175.510 -0.038 0.000 1.093 54 N CA 0.685 53.718 53.050 -0.028 0.000 0.699 54 N CB -1.372 37.098 38.487 -0.028 0.000 1.016 54 N HN 0.706 nan 8.380 nan 0.000 0.552 55 F N -0.078 119.866 119.950 -0.010 0.000 2.192 55 F HA -0.192 4.369 4.527 0.056 0.000 0.301 55 F C 2.458 178.263 175.800 0.009 0.000 1.079 55 F CA 1.411 59.411 58.000 0.000 0.000 1.303 55 F CB -1.111 37.925 39.000 0.060 0.000 1.024 55 F HN 0.186 nan 8.300 nan 0.000 0.494 56 T N -2.215 111.734 114.554 -1.008 0.000 2.962 56 T HA -0.129 4.245 4.350 0.040 0.000 0.270 56 T C 1.479 176.013 174.700 -0.278 0.000 1.088 56 T CA 1.328 62.986 62.100 -0.737 0.000 1.127 56 T CB -0.709 67.754 68.868 -0.674 0.000 0.883 56 T HN 0.599 nan 8.240 nan 0.000 0.493 57 E N 1.395 121.479 120.200 -0.194 0.000 2.268 57 E HA -0.055 4.319 4.350 0.040 0.000 0.195 57 E C 1.180 177.754 176.600 -0.043 0.000 0.995 57 E CA 1.429 57.771 56.400 -0.096 0.000 0.836 57 E CB -0.076 29.581 29.700 -0.072 0.000 0.763 57 E HN 0.818 nan 8.360 nan 0.000 0.491 58 T N -2.211 112.325 114.554 -0.030 0.000 3.380 58 T HA 0.620 4.994 4.350 0.040 0.000 0.289 58 T C -0.213 174.537 174.700 0.084 0.000 1.012 58 T CA -0.495 61.609 62.100 0.007 0.000 0.944 58 T CB 0.851 69.691 68.868 -0.047 0.000 1.172 58 T HN 0.076 nan 8.240 nan 0.000 0.502 59 A N 0.878 123.764 122.820 0.110 0.000 2.401 59 A HA 0.841 5.185 4.320 0.040 0.000 0.310 59 A C -0.621 177.048 177.584 0.142 0.000 1.075 59 A CA -0.859 51.285 52.037 0.179 0.000 0.746 59 A CB 1.704 20.800 19.000 0.160 0.000 1.277 59 A HN 0.432 nan 8.150 nan 0.000 0.425 60 E N 0.424 120.691 120.200 0.113 0.000 2.359 60 E HA 0.425 4.800 4.350 0.040 0.000 0.266 60 E C -1.322 175.284 176.600 0.009 0.000 0.920 60 E CA -0.976 55.405 56.400 -0.032 0.000 0.788 60 E CB 1.337 30.878 29.700 -0.265 0.000 1.279 60 E HN 0.650 nan 8.360 nan 0.000 0.438 61 D N 1.141 121.538 120.400 -0.005 0.000 2.697 61 D HA -0.186 4.478 4.640 0.040 0.000 0.238 61 D C -0.504 175.851 176.300 0.091 0.000 1.152 61 D CA 0.851 54.865 54.000 0.024 0.000 0.666 61 D CB -1.232 39.565 40.800 -0.004 0.000 1.037 61 D HN 0.359 nan 8.370 nan 0.000 0.423 62 I N 1.028 121.668 120.570 0.117 0.000 2.416 62 I HA 0.192 4.387 4.170 0.040 0.000 0.288 62 I C 1.171 177.388 176.117 0.168 0.000 1.051 62 I CA 0.028 61.444 61.300 0.193 0.000 1.375 62 I CB 0.698 38.833 38.000 0.225 0.000 1.407 62 I HN 0.054 nan 8.210 nan 0.000 0.516 63 R N 6.286 126.903 120.500 0.196 0.000 2.734 63 R HA 0.537 4.901 4.340 0.040 0.000 0.271 63 R C -2.152 174.313 176.300 0.274 0.000 1.021 63 R CA -0.754 55.462 56.100 0.195 0.000 0.893 63 R CB 2.073 32.454 30.300 0.135 0.000 1.244 63 R HN 0.444 nan 8.270 nan 0.000 0.464 64 F N 1.104 121.100 119.950 0.076 0.000 2.569 64 F HA 0.487 5.030 4.527 0.027 0.000 0.312 64 F C -1.469 174.396 175.800 0.109 0.000 1.109 64 F CA -0.766 57.284 58.000 0.083 0.000 0.919 64 F CB 1.849 40.889 39.000 0.066 0.000 1.211 64 F HN 0.658 nan 8.300 nan 0.000 0.446 65 H N 7.401 126.073 119.070 -0.663 0.000 2.589 65 H HA 0.412 4.993 4.556 0.042 0.000 0.335 65 H C -2.298 172.413 175.328 -1.029 0.000 1.019 65 H CA -2.378 53.278 56.048 -0.654 0.000 1.213 65 H CB 2.695 32.284 29.762 -0.287 0.000 1.472 65 H HN 0.402 nan 8.280 nan 0.000 0.508 66 P HA -0.002 nan 4.420 nan 0.000 0.225 66 P C -0.216 177.071 177.300 -0.021 0.000 1.156 66 P CA 0.755 63.644 63.100 -0.352 0.000 0.787 66 P CB 0.798 32.477 31.700 -0.034 0.000 0.802 67 K N -0.008 120.493 120.400 0.168 0.000 3.350 67 K HA 0.187 4.531 4.320 0.040 0.000 0.167 67 K C -0.275 176.232 176.600 -0.156 0.000 1.058 67 K CA -0.213 56.104 56.287 0.050 0.000 0.783 67 K CB 0.912 33.461 32.500 0.082 0.000 0.872 67 K HN 0.021 nan 8.250 nan 0.000 0.561 68 E N 0.855 120.841 120.200 -0.357 0.000 2.338 68 E HA 0.323 4.697 4.350 0.040 0.000 0.272 68 E C 0.508 176.920 176.600 -0.313 0.000 1.029 68 E CA 0.453 56.455 56.400 -0.664 0.000 0.872 68 E CB 0.715 30.115 29.700 -0.500 0.000 1.015 68 E HN 0.533 nan 8.360 nan 0.000 0.417 69 G N 2.304 110.936 108.800 -0.281 0.000 2.741 69 G HA2 -0.273 3.711 3.960 0.040 0.000 0.222 69 G HA3 -0.273 3.711 3.960 0.040 0.000 0.222 69 G C 0.602 175.445 174.900 -0.096 0.000 1.364 69 G CA -0.093 44.920 45.100 -0.145 0.000 0.866 69 G HN 0.765 nan 8.290 nan 0.000 0.555 70 A N -0.899 121.884 122.820 -0.061 0.000 1.969 70 A HA 0.403 4.748 4.320 0.040 0.000 0.218 70 A C 2.826 180.387 177.584 -0.038 0.000 1.169 70 A CA 2.894 54.906 52.037 -0.041 0.000 0.635 70 A CB -0.696 18.286 19.000 -0.029 0.000 0.810 70 A HN 2.408 nan 8.150 nan 0.000 0.445 71 A N -0.781 122.014 122.820 -0.041 0.000 2.206 71 A HA 0.195 4.539 4.320 0.040 0.000 0.211 71 A C 0.616 178.176 177.584 -0.041 0.000 1.158 71 A CA 0.722 52.739 52.037 -0.034 0.000 0.761 71 A CB -0.515 18.469 19.000 -0.027 0.000 0.801 71 A HN 0.590 nan 8.150 nan 0.000 0.473 72 E N 0.059 120.224 120.200 -0.058 0.000 2.222 72 E HA -0.170 4.204 4.350 0.040 0.000 0.189 72 E C -0.678 175.891 176.600 -0.052 0.000 1.415 72 E CA 0.398 56.762 56.400 -0.061 0.000 0.689 72 E CB -0.870 28.810 29.700 -0.034 0.000 1.107 72 E HN 0.617 nan 8.360 nan 0.000 0.350 73 Q N 0.373 120.135 119.800 -0.064 0.000 2.301 73 Q HA 0.390 4.754 4.340 0.040 0.000 0.267 73 Q C -2.295 173.694 176.000 -0.019 0.000 1.035 73 Q CA -2.180 53.605 55.803 -0.031 0.000 0.856 73 Q CB 1.406 30.136 28.738 -0.013 0.000 1.337 73 Q HN 0.077 nan 8.270 nan 0.000 0.450 74 P HA 0.233 nan 4.420 nan 0.000 0.274 74 P C -0.633 176.798 177.300 0.218 0.000 1.470 74 P CA -0.141 63.060 63.100 0.169 0.000 1.001 74 P CB 0.252 32.218 31.700 0.443 0.000 1.332 75 I N 5.107 125.699 120.570 0.036 0.000 2.339 75 I HA 0.281 4.475 4.170 0.040 0.000 0.290 75 I C 0.386 176.603 176.117 0.168 0.000 0.994 75 I CA -1.169 60.176 61.300 0.076 0.000 1.191 75 I CB 1.503 39.502 38.000 -0.000 0.000 1.343 75 I HN 0.203 nan 8.210 nan 0.000 0.458 76 L N 8.466 129.782 121.223 0.155 0.000 2.275 76 L HA 0.517 4.881 4.340 0.040 0.000 0.288 76 L C -0.225 176.658 176.870 0.020 0.000 1.046 76 L CA 0.082 54.990 54.840 0.113 0.000 0.805 76 L CB 0.575 42.530 42.059 -0.174 0.000 1.193 76 L HN 0.536 nan 8.230 nan 0.000 0.426 77 R N 4.021 124.622 120.500 0.167 0.000 2.740 77 R HA 0.960 5.324 4.340 0.040 0.000 0.282 77 R C -1.291 175.204 176.300 0.325 0.000 0.969 77 R CA -0.764 55.484 56.100 0.247 0.000 0.918 77 R CB 2.055 32.458 30.300 0.171 0.000 1.175 77 R HN 0.829 nan 8.270 nan 0.000 0.464 78 A N 1.821 124.855 122.820 0.357 0.000 2.601 78 A HA 0.495 4.839 4.320 0.040 0.000 0.291 78 A C -1.315 176.349 177.584 0.133 0.000 1.075 78 A CA -0.893 51.299 52.037 0.259 0.000 0.671 78 A CB 1.462 20.692 19.000 0.383 0.000 1.277 78 A HN 0.671 nan 8.150 nan 0.000 0.417 79 R N 0.571 121.141 120.500 0.116 0.000 2.202 79 R HA 0.553 4.918 4.340 0.040 0.000 0.334 79 R C -1.094 175.360 176.300 0.258 0.000 1.036 79 R CA -0.083 56.104 56.100 0.146 0.000 0.878 79 R CB 0.598 30.944 30.300 0.076 0.000 1.067 79 R HN 0.565 nan 8.270 nan 0.000 0.457 80 L N 3.013 124.314 121.223 0.129 0.000 2.317 80 L HA 0.499 4.863 4.340 0.040 0.000 0.281 80 L C 0.372 177.157 176.870 -0.141 0.000 1.024 80 L CA -0.855 53.976 54.840 -0.015 0.000 0.810 80 L CB 1.766 43.668 42.059 -0.262 0.000 1.240 80 L HN 0.410 nan 8.230 nan 0.000 0.427 81 R N 1.919 122.159 120.500 -0.434 0.000 2.298 81 R HA 0.138 4.503 4.340 0.040 0.000 0.310 81 R C -0.599 175.500 176.300 -0.335 0.000 1.068 81 R CA -0.605 55.028 56.100 -0.777 0.000 0.957 81 R CB 0.711 30.421 30.300 -0.983 0.000 1.003 81 R HN 0.671 nan 8.270 nan 0.000 0.454 82 D N 2.019 122.292 120.400 -0.213 0.000 2.433 82 D HA -0.002 4.662 4.640 0.040 0.000 0.255 82 D C 0.525 176.763 176.300 -0.103 0.000 1.226 82 D CA -0.595 53.350 54.000 -0.092 0.000 1.015 82 D CB 0.538 41.355 40.800 0.028 0.000 1.091 82 D HN 0.437 nan 8.370 nan 0.000 0.527 83 C N -0.589 118.677 119.300 -0.057 0.000 2.472 83 C HA 0.030 4.514 4.460 0.040 0.000 0.278 83 C C 1.534 176.497 174.990 -0.045 0.000 1.447 83 C CA 0.103 59.090 59.018 -0.050 0.000 1.773 83 C CB -1.543 26.180 27.740 -0.029 0.000 1.793 83 C HN 0.511 nan 8.230 nan 0.000 0.544 84 N N 0.275 118.952 118.700 -0.039 0.000 2.336 84 N HA 0.142 4.906 4.740 0.040 0.000 0.189 84 N C 1.474 176.947 175.510 -0.061 0.000 1.113 84 N CA 0.965 53.994 53.050 -0.034 0.000 0.858 84 N CB 0.129 38.611 38.487 -0.008 0.000 0.970 84 N HN 0.574 nan 8.380 nan 0.000 0.471 85 G N 0.570 109.303 108.800 -0.112 0.000 2.143 85 G HA2 -0.259 3.725 3.960 0.040 0.000 0.249 85 G HA3 -0.259 3.725 3.960 0.040 0.000 0.249 85 G C -0.231 174.545 174.900 -0.207 0.000 0.981 85 G CA -0.130 44.874 45.100 -0.159 0.000 0.665 85 G HN 0.404 nan 8.290 nan 0.000 0.528 86 E N -0.689 119.384 120.200 -0.212 0.000 2.204 86 E HA 0.613 4.987 4.350 0.040 0.000 0.276 86 E C -0.413 175.915 176.600 -0.454 0.000 0.974 86 E CA -0.835 55.419 56.400 -0.244 0.000 0.815 86 E CB 0.962 30.543 29.700 -0.198 0.000 1.119 86 E HN 0.158 nan 8.360 nan 0.000 0.393 87 F N 2.002 121.763 119.950 -0.316 0.000 2.375 87 F HA 0.249 4.799 4.527 0.038 0.000 0.333 87 F C 0.704 176.176 175.800 -0.546 0.000 1.104 87 F CA -0.093 57.730 58.000 -0.294 0.000 1.149 87 F CB 0.846 39.750 39.000 -0.160 0.000 1.190 87 F HN 0.308 nan 8.300 nan 0.000 0.533 88 H N 0.981 120.092 119.070 0.068 0.000 2.806 88 H HA 0.171 4.752 4.556 0.041 0.000 0.367 88 H C -1.132 174.195 175.328 -0.003 0.000 1.136 88 H CA -1.010 55.035 56.048 -0.004 0.000 1.178 88 H CB 1.684 31.380 29.762 -0.109 0.000 1.718 88 H HN 0.471 nan 8.280 nan 0.000 0.540 89 D N 3.056 123.527 120.400 0.119 0.000 2.472 89 D HA 0.041 4.706 4.640 0.040 0.000 0.248 89 D C 0.519 176.860 176.300 0.069 0.000 1.174 89 D CA 0.574 54.626 54.000 0.086 0.000 0.883 89 D CB 0.920 41.767 40.800 0.077 0.000 1.149 89 D HN 0.247 nan 8.370 nan 0.000 0.488 90 R N 1.969 122.513 120.500 0.073 0.000 2.836 90 R HA 0.465 4.830 4.340 0.040 0.000 0.269 90 R C -0.398 176.092 176.300 0.316 0.000 1.010 90 R CA -0.696 55.468 56.100 0.108 0.000 0.930 90 R CB 1.970 32.200 30.300 -0.116 0.000 1.218 90 R HN 0.561 nan 8.270 nan 0.000 0.473 91 D N -0.788 119.829 120.400 0.360 0.000 2.661 91 D HA 0.446 5.111 4.640 0.040 0.000 0.228 91 D C -1.140 175.254 176.300 0.157 0.000 1.183 91 D CA -0.614 53.550 54.000 0.273 0.000 0.844 91 D CB 2.386 43.269 40.800 0.138 0.000 1.555 91 D HN 0.167 nan 8.370 nan 0.000 0.453 92 V N 0.920 120.724 119.914 -0.184 0.000 2.808 92 V HA 0.345 4.489 4.120 0.040 0.000 0.308 92 V C -1.450 174.588 176.094 -0.093 0.000 1.099 92 V CA -0.740 61.410 62.300 -0.249 0.000 0.920 92 V CB 1.955 33.315 31.823 -0.771 0.000 1.014 92 V HN 0.710 nan 8.190 nan 0.000 0.425 93 N N 5.395 124.151 118.700 0.093 0.000 2.422 93 N HA 0.314 5.079 4.740 0.040 0.000 0.264 93 N C 0.476 176.192 175.510 0.343 0.000 1.063 93 N CA -0.187 52.967 53.050 0.174 0.000 0.959 93 N CB 1.292 39.868 38.487 0.148 0.000 1.087 93 N HN 0.767 nan 8.380 nan 0.000 0.483 94 L N 2.640 124.080 121.223 0.362 0.000 2.645 94 L HA -0.002 4.362 4.340 0.040 0.000 0.235 94 L C 1.316 178.447 176.870 0.434 0.000 1.150 94 L CA -0.026 55.124 54.840 0.516 0.000 0.911 94 L CB -0.608 41.728 42.059 0.461 0.000 1.077 94 L HN 0.545 nan 8.230 nan 0.000 0.438 95 N N -0.243 118.619 118.700 0.270 0.000 2.571 95 N HA -0.162 4.602 4.740 0.040 0.000 0.189 95 N C 1.570 177.097 175.510 0.029 0.000 1.154 95 N CA 0.510 53.645 53.050 0.142 0.000 0.907 95 N CB -0.166 38.354 38.487 0.055 0.000 0.977 95 N HN 0.143 nan 8.380 nan 0.000 0.449 96 R N 0.250 120.671 120.500 -0.131 0.000 2.189 96 R HA 0.139 4.503 4.340 0.040 0.000 0.223 96 R C 0.304 176.492 176.300 -0.186 0.000 1.092 96 R CA 0.218 56.072 56.100 -0.410 0.000 0.989 96 R CB -0.328 29.216 30.300 -1.259 0.000 0.876 96 R HN 0.382 nan 8.270 nan 0.000 0.457 97 I N 1.981 122.569 120.570 0.031 0.000 2.441 97 I HA -0.005 4.190 4.170 0.040 0.000 0.287 97 I C 0.440 176.681 176.117 0.207 0.000 1.049 97 I CA 0.225 61.616 61.300 0.152 0.000 1.381 97 I CB 0.860 38.951 38.000 0.152 0.000 1.409 97 I HN -0.052 nan 8.210 nan 0.000 0.523 98 Q N 4.157 124.029 119.800 0.120 0.000 2.248 98 Q HA 0.322 4.687 4.340 0.040 0.000 0.263 98 Q C -0.470 175.612 176.000 0.137 0.000 1.007 98 Q CA -0.919 54.951 55.803 0.112 0.000 0.877 98 Q CB 1.611 30.360 28.738 0.019 0.000 1.315 98 Q HN 0.439 nan 8.270 nan 0.000 0.454 99 N N 0.786 119.567 118.700 0.135 0.000 2.485 99 N HA 0.182 4.947 4.740 0.040 0.000 0.243 99 N C -1.692 173.840 175.510 0.036 0.000 0.987 99 N CA -0.257 52.853 53.050 0.100 0.000 0.940 99 N CB 0.979 39.539 38.487 0.122 0.000 1.122 99 N HN 0.270 nan 8.380 nan 0.000 0.509 100 V N 4.563 124.490 119.914 0.020 0.000 2.288 100 V HA 0.200 4.345 4.120 0.040 0.000 0.266 100 V C 0.648 176.736 176.094 -0.009 0.000 1.048 100 V CA -0.728 61.571 62.300 -0.002 0.000 0.842 100 V CB -0.262 31.557 31.823 -0.006 0.000 1.064 100 V HN 0.889 nan 8.190 nan 0.000 0.472 101 N N 4.178 122.864 118.700 -0.024 0.000 2.725 101 N HA -0.214 4.550 4.740 0.040 0.000 0.251 101 N C 0.992 176.481 175.510 -0.034 0.000 1.031 101 N CA 1.710 54.738 53.050 -0.038 0.000 0.720 101 N CB -1.015 37.452 38.487 -0.032 0.000 0.930 101 N HN 1.328 nan 8.380 nan 0.000 0.543 102 G N -1.175 107.608 108.800 -0.029 0.000 2.176 102 G HA2 -0.301 3.683 3.960 0.040 0.000 0.232 102 G HA3 -0.301 3.683 3.960 0.040 0.000 0.232 102 G C 0.006 174.919 174.900 0.020 0.000 0.986 102 G CA 0.255 45.349 45.100 -0.010 0.000 0.643 102 G HN 0.744 nan 8.290 nan 0.000 0.522 103 R N 0.058 120.570 120.500 0.020 0.000 2.561 103 R HA 0.680 5.044 4.340 0.040 0.000 0.297 103 R C 0.085 176.401 176.300 0.027 0.000 0.969 103 R CA -0.966 55.147 56.100 0.022 0.000 0.879 103 R CB 0.722 31.030 30.300 0.015 0.000 1.178 103 R HN 0.117 nan 8.270 nan 0.000 0.445 104 L N 5.580 126.812 121.223 0.014 0.000 2.433 104 L HA 0.246 4.611 4.340 0.040 0.000 0.275 104 L C -0.179 176.702 176.870 0.019 0.000 1.128 104 L CA -0.276 54.560 54.840 -0.007 0.000 0.875 104 L CB 0.667 42.676 42.059 -0.085 0.000 1.171 104 L HN 0.418 nan 8.230 nan 0.000 0.463 105 V N 0.757 120.696 119.914 0.042 0.000 2.876 105 V HA 0.561 4.705 4.120 0.040 0.000 0.312 105 V C -0.617 175.549 176.094 0.120 0.000 1.085 105 V CA -0.971 61.370 62.300 0.068 0.000 0.945 105 V CB 1.958 33.800 31.823 0.031 0.000 1.017 105 V HN 0.489 nan 8.190 nan 0.000 0.428 106 F N 0.000 119.946 119.950 -0.007 0.000 2.286 106 F HA 0.000 4.539 4.527 0.019 0.000 0.279 106 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 106 F CB 0.000 39.025 39.000 0.042 0.000 1.145 106 F HN 0.000 nan 8.300 nan 0.000 0.574