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 1hlz_1_A DATA FIRST_RESID -2 DATA SEQUENCE VLLCKVCGDV ASGFHYGVLA CEGCKGFFRR SIQQNQYKRC LKNENCSIVR DATA SEQUENCE INRNRCQQCR FKKCLSVGMS RDAVRFGRIP 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 -2 V HA 0.000 nan 4.120 nan 0.000 0.244 -2 V C 0.000 176.102 176.094 0.013 0.000 1.182 -2 V CA 0.000 62.306 62.300 0.011 0.000 1.235 -2 V CB 0.000 31.829 31.823 0.011 0.000 1.184 -1 L N 0.687 121.919 121.223 0.016 0.000 2.601 -1 L HA 0.779 5.212 4.340 0.154 0.000 0.277 -1 L C 0.300 177.182 176.870 0.019 0.000 1.219 -1 L CA 0.814 55.666 54.840 0.019 0.000 0.915 -1 L CB -1.481 40.593 42.059 0.026 0.000 1.160 -1 L HN 2.517 nan 8.230 nan 0.000 0.494 0 L N 3.036 124.268 121.223 0.016 0.000 2.354 0 L HA 0.723 5.155 4.340 0.154 0.000 0.269 0 L C 0.863 177.740 176.870 0.012 0.000 1.005 0 L CA -0.466 54.382 54.840 0.014 0.000 0.819 0 L CB 0.761 42.824 42.059 0.008 0.000 1.311 0 L HN 1.678 nan 8.230 nan 0.000 0.423 1 C N 2.091 121.399 119.300 0.014 0.000 2.298 1 C HA 0.096 4.648 4.460 0.154 0.000 0.395 1 C C 1.646 176.632 174.990 -0.008 0.000 1.526 1 C CA 0.188 59.211 59.018 0.008 0.000 1.458 1 C CB -1.263 26.485 27.740 0.014 0.000 2.506 1 C HN 0.910 nan 8.230 nan 0.000 0.604 2 K N 4.440 124.829 120.400 -0.017 0.000 3.025 2 K HA 0.148 4.560 4.320 0.154 0.000 0.260 2 K C 0.868 177.446 176.600 -0.037 0.000 1.023 2 K CA -0.019 56.253 56.287 -0.026 0.000 1.194 2 K CB 0.131 32.613 32.500 -0.030 0.000 1.094 2 K HN 0.756 nan 8.250 nan 0.000 0.460 3 V N -1.384 118.510 119.914 -0.034 0.000 3.177 3 V HA -0.097 4.115 4.120 0.154 0.000 0.219 3 V C 1.300 177.367 176.094 -0.044 0.000 1.344 3 V CA 0.375 62.649 62.300 -0.043 0.000 1.324 3 V CB 0.971 32.769 31.823 -0.043 0.000 1.165 3 V HN 0.649 nan 8.190 nan 0.000 0.510 4 C N -0.056 119.220 119.300 -0.040 0.000 3.385 4 C HA 0.699 5.252 4.460 0.154 0.000 0.288 4 C C 1.859 176.831 174.990 -0.030 0.000 1.429 4 C CA 0.069 59.061 59.018 -0.044 0.000 1.778 4 C CB -0.016 27.689 27.740 -0.059 0.000 2.503 4 C HN 1.088 nan 8.230 nan 0.000 0.646 5 G N 1.299 110.086 108.800 -0.021 0.000 2.245 5 G HA2 -0.270 3.782 3.960 0.154 0.000 0.264 5 G HA3 -0.270 3.782 3.960 0.154 0.000 0.264 5 G C -0.048 174.847 174.900 -0.007 0.000 0.985 5 G CA 0.771 45.863 45.100 -0.013 0.000 0.625 5 G HN 0.707 nan 8.290 nan 0.000 0.536 6 D N 0.537 120.933 120.400 -0.007 0.000 2.354 6 D HA 0.315 5.047 4.640 0.154 0.000 0.238 6 D C 1.343 177.650 176.300 0.011 0.000 1.250 6 D CA 0.300 54.300 54.000 0.001 0.000 0.911 6 D CB 0.722 41.522 40.800 -0.000 0.000 1.163 6 D HN 0.551 nan 8.370 nan 0.000 0.456 7 V N 1.163 121.087 119.914 0.016 0.000 2.540 7 V HA 0.293 4.505 4.120 0.154 0.000 0.297 7 V C 0.835 176.951 176.094 0.036 0.000 1.024 7 V CA -0.519 61.795 62.300 0.023 0.000 1.105 7 V CB -0.135 31.701 31.823 0.023 0.000 0.938 7 V HN 0.611 nan 8.190 nan 0.000 0.482 8 A N 4.174 127.016 122.820 0.038 0.000 2.440 8 A HA 0.446 4.858 4.320 0.154 0.000 0.251 8 A C 1.252 178.876 177.584 0.067 0.000 1.089 8 A CA 0.249 52.319 52.037 0.054 0.000 0.779 8 A CB 0.356 19.377 19.000 0.036 0.000 1.022 8 A HN 1.302 nan 8.150 nan 0.000 0.492 9 S N 1.531 117.303 115.700 0.119 0.000 2.556 9 S HA 0.507 5.069 4.470 0.154 0.000 0.216 9 S C 0.783 175.443 174.600 0.100 0.000 0.970 9 S CA 0.423 58.709 58.200 0.145 0.000 0.912 9 S CB -0.311 63.017 63.200 0.213 0.000 0.790 9 S HN 2.274 nan 8.310 nan 0.000 0.504 10 G N 0.570 109.336 108.800 -0.056 0.000 2.337 10 G HA2 0.309 4.362 3.960 0.154 0.000 0.298 10 G HA3 0.309 4.362 3.960 0.154 0.000 0.298 10 G C -1.640 172.986 174.900 -0.456 0.000 1.335 10 G CA -1.059 43.870 45.100 -0.285 0.000 0.875 10 G HN 0.203 nan 8.290 nan 0.000 0.579 11 F N 3.107 122.776 119.950 -0.468 0.000 2.515 11 F HA 0.477 5.093 4.527 0.148 0.000 0.353 11 F C 0.360 175.930 175.800 -0.384 0.000 1.213 11 F CA -0.532 57.278 58.000 -0.317 0.000 1.194 11 F CB -0.202 38.685 39.000 -0.189 0.000 1.488 11 F HN 0.351 nan 8.300 nan 0.000 0.619 12 H N 4.356 123.201 119.070 -0.376 0.000 2.472 12 H HA 0.157 4.800 4.556 0.145 0.000 0.335 12 H C 0.022 175.143 175.328 -0.345 0.000 1.136 12 H CA -0.466 55.393 56.048 -0.315 0.000 1.264 12 H CB 0.599 30.319 29.762 -0.070 0.000 1.486 12 H HN 0.603 nan 8.280 nan 0.000 0.517 13 Y N 0.505 120.789 120.300 -0.028 0.000 3.515 13 Y HA -0.283 4.301 4.550 0.056 0.000 0.214 13 Y C 1.622 177.432 175.900 -0.151 0.000 1.166 13 Y CA 1.328 59.425 58.100 -0.005 0.000 1.435 13 Y CB -1.792 36.752 38.460 0.140 0.000 1.414 13 Y HN 1.128 nan 8.280 nan 0.000 0.608 14 G N -2.135 106.507 108.800 -0.263 0.000 2.159 14 G HA2 -0.137 3.915 3.960 0.154 0.000 0.256 14 G HA3 -0.137 3.915 3.960 0.154 0.000 0.256 14 G C -0.218 174.340 174.900 -0.570 0.000 0.977 14 G CA -0.057 44.921 45.100 -0.204 0.000 0.652 14 G HN 0.731 nan 8.290 nan 0.000 0.531 15 V N 0.443 119.813 119.914 -0.907 0.000 2.971 15 V HA 0.571 4.783 4.120 0.154 0.000 0.309 15 V C 0.158 175.889 176.094 -0.604 0.000 1.130 15 V CA -0.997 60.942 62.300 -0.602 0.000 0.964 15 V CB 2.079 33.747 31.823 -0.258 0.000 1.029 15 V HN 0.299 nan 8.190 nan 0.000 0.427 16 L N 4.563 125.620 121.223 -0.277 0.000 2.385 16 L HA 0.657 5.089 4.340 0.154 0.000 0.281 16 L C 0.359 177.198 176.870 -0.052 0.000 1.106 16 L CA 0.441 55.214 54.840 -0.111 0.000 0.856 16 L CB 0.641 42.718 42.059 0.031 0.000 1.186 16 L HN 0.803 nan 8.230 nan 0.000 0.453 17 A N 2.880 125.708 122.820 0.013 0.000 2.532 17 A HA 0.721 5.133 4.320 0.154 0.000 0.290 17 A C -0.412 177.279 177.584 0.177 0.000 1.143 17 A CA -0.688 51.405 52.037 0.094 0.000 0.728 17 A CB 1.236 20.299 19.000 0.105 0.000 1.317 17 A HN 0.793 nan 8.150 nan 0.000 0.414 18 C N -0.784 118.586 119.300 0.116 0.000 2.403 18 C HA 0.616 5.168 4.460 0.154 0.000 0.361 18 C C 1.278 176.324 174.990 0.093 0.000 1.274 18 C CA -0.294 58.785 59.018 0.100 0.000 2.433 18 C CB 0.331 28.101 27.740 0.050 0.000 2.323 18 C HN 0.859 nan 8.230 nan 0.000 0.614 19 E N 0.883 121.124 120.200 0.069 0.000 2.265 19 E HA -0.023 4.420 4.350 0.154 0.000 0.196 19 E C 2.111 178.734 176.600 0.037 0.000 0.996 19 E CA 1.654 58.070 56.400 0.028 0.000 0.832 19 E CB -0.527 29.195 29.700 0.036 0.000 0.756 19 E HN 1.012 nan 8.360 nan 0.000 0.491 20 G N 0.483 109.310 108.800 0.046 0.000 2.395 20 G HA2 -0.206 3.846 3.960 0.154 0.000 0.214 20 G HA3 -0.206 3.846 3.960 0.154 0.000 0.214 20 G C 1.879 176.837 174.900 0.097 0.000 1.177 20 G CA 0.776 45.907 45.100 0.052 0.000 0.794 20 G HN 0.306 nan 8.290 nan 0.000 0.532 21 C N 0.445 119.795 119.300 0.083 0.000 2.446 21 C HA 0.084 4.637 4.460 0.154 0.000 0.277 21 C C 2.698 177.834 174.990 0.243 0.000 1.275 21 C CA 1.001 60.104 59.018 0.142 0.000 1.727 21 C CB -0.564 27.217 27.740 0.068 0.000 2.010 21 C HN 0.593 nan 8.230 nan 0.000 0.486 22 K N 1.360 121.864 120.400 0.173 0.000 1.977 22 K HA -0.167 4.245 4.320 0.154 0.000 0.218 22 K C 2.188 178.919 176.600 0.218 0.000 1.051 22 K CA 2.314 58.731 56.287 0.216 0.000 0.953 22 K CB -0.944 31.521 32.500 -0.058 0.000 0.727 22 K HN 0.427 nan 8.250 nan 0.000 0.445 23 G N 0.819 109.698 108.800 0.131 0.000 2.513 23 G HA2 -0.334 3.718 3.960 0.154 0.000 0.219 23 G HA3 -0.334 3.718 3.960 0.154 0.000 0.219 23 G C 1.431 176.405 174.900 0.123 0.000 1.160 23 G CA 1.140 46.304 45.100 0.107 0.000 0.767 23 G HN 0.529 nan 8.290 nan 0.000 0.571 24 F N 0.488 120.458 119.950 0.034 0.000 2.134 24 F HA -0.004 4.619 4.527 0.160 0.000 0.299 24 F C 2.162 177.986 175.800 0.040 0.000 1.097 24 F CA 1.564 59.583 58.000 0.031 0.000 1.264 24 F CB -0.312 38.705 39.000 0.029 0.000 1.001 24 F HN 0.122 nan 8.300 nan 0.000 0.479 25 F N 2.526 122.462 119.950 -0.023 0.000 2.069 25 F HA -0.198 4.414 4.527 0.142 0.000 0.298 25 F C 2.755 178.287 175.800 -0.446 0.000 1.113 25 F CA 2.332 60.175 58.000 -0.262 0.000 1.214 25 F CB -0.969 37.844 39.000 -0.312 0.000 0.978 25 F HN 0.093 nan 8.300 nan 0.000 0.474 26 R N 0.354 120.539 120.500 -0.524 0.000 2.073 26 R HA -0.192 4.240 4.340 0.154 0.000 0.234 26 R C 2.425 178.464 176.300 -0.436 0.000 1.134 26 R CA 1.800 57.590 56.100 -0.516 0.000 0.952 26 R CB -1.078 29.184 30.300 -0.064 0.000 0.850 26 R HN 0.259 nan 8.270 nan 0.000 0.433 27 R N 0.527 120.839 120.500 -0.314 0.000 2.133 27 R HA -0.137 4.295 4.340 0.154 0.000 0.247 27 R C 2.040 178.076 176.300 -0.441 0.000 1.151 27 R CA 2.152 58.077 56.100 -0.291 0.000 0.971 27 R CB -0.195 29.985 30.300 -0.201 0.000 0.866 27 R HN 0.365 nan 8.270 nan 0.000 0.447 28 S N 0.331 115.636 115.700 -0.657 0.000 2.371 28 S HA -0.074 4.489 4.470 0.154 0.000 0.224 28 S C 1.811 175.965 174.600 -0.743 0.000 1.029 28 S CA 1.380 59.069 58.200 -0.852 0.000 0.978 28 S CB -0.088 62.380 63.200 -1.219 0.000 0.833 28 S HN 0.474 nan 8.310 nan 0.000 0.466 29 I N 1.106 121.271 120.570 -0.675 0.000 2.876 29 I HA -0.018 4.244 4.170 0.154 0.000 0.264 29 I C 1.998 177.924 176.117 -0.318 0.000 1.204 29 I CA 0.540 61.563 61.300 -0.462 0.000 1.485 29 I CB -0.733 36.979 38.000 -0.480 0.000 1.103 29 I HN 0.248 nan 8.210 nan 0.000 0.446 30 Q N 2.127 121.741 119.800 -0.310 0.000 2.547 30 Q HA 0.146 4.578 4.340 0.154 0.000 0.217 30 Q C 0.483 176.369 176.000 -0.191 0.000 0.978 30 Q CA 0.824 56.506 55.803 -0.203 0.000 0.962 30 Q CB -0.179 28.458 28.738 -0.169 0.000 0.990 30 Q HN 0.647 nan 8.270 nan 0.000 0.538 31 Q N -0.483 119.173 119.800 -0.240 0.000 3.091 31 Q HA 0.351 4.783 4.340 0.154 0.000 0.203 31 Q C -0.715 175.126 176.000 -0.265 0.000 0.768 31 Q CA 0.006 55.677 55.803 -0.220 0.000 0.955 31 Q CB -1.108 27.498 28.738 -0.221 0.000 1.533 31 Q HN 0.627 nan 8.270 nan 0.000 0.472 32 N N 0.695 119.278 118.700 -0.195 0.000 2.301 32 N HA 0.529 5.361 4.740 0.154 0.000 0.267 32 N C 0.310 175.697 175.510 -0.205 0.000 1.304 32 N CA 1.184 54.132 53.050 -0.171 0.000 0.851 32 N CB 0.422 38.855 38.487 -0.091 0.000 1.070 32 N HN 1.951 nan 8.380 nan 0.000 0.483 33 Q N 1.213 120.884 119.800 -0.216 0.000 2.285 33 Q HA 0.572 5.004 4.340 0.154 0.000 0.269 33 Q C -0.831 175.103 176.000 -0.110 0.000 1.030 33 Q CA -0.786 54.926 55.803 -0.151 0.000 0.788 33 Q CB 0.594 29.317 28.738 -0.024 0.000 1.266 33 Q HN 0.797 nan 8.270 nan 0.000 0.438 34 Y N 1.345 121.661 120.300 0.027 0.000 2.314 34 Y HA 0.515 5.155 4.550 0.151 0.000 0.334 34 Y C 1.561 177.493 175.900 0.053 0.000 1.266 34 Y CA 0.268 58.394 58.100 0.042 0.000 1.391 34 Y CB 0.824 39.338 38.460 0.091 0.000 1.306 34 Y HN 0.884 nan 8.280 nan 0.000 0.558 35 K N 1.320 121.849 120.400 0.216 0.000 2.339 35 K HA 0.459 4.872 4.320 0.154 0.000 0.260 35 K C 0.456 177.131 176.600 0.124 0.000 0.989 35 K CA 0.273 56.636 56.287 0.127 0.000 0.888 35 K CB -0.408 32.148 32.500 0.092 0.000 0.983 35 K HN 0.854 nan 8.250 nan 0.000 0.515 36 R N -0.803 119.748 120.500 0.085 0.000 2.652 36 R HA 0.539 4.972 4.340 0.154 0.000 0.271 36 R C 0.593 176.928 176.300 0.060 0.000 1.129 36 R CA 0.293 56.438 56.100 0.074 0.000 1.200 36 R CB -0.017 30.316 30.300 0.053 0.000 1.146 36 R HN 1.341 nan 8.270 nan 0.000 0.581 37 C N 0.454 119.784 119.300 0.049 0.000 2.295 37 C HA 0.649 5.201 4.460 0.154 0.000 0.331 37 C C 2.300 177.304 174.990 0.022 0.000 1.280 37 C CA -0.075 58.962 59.018 0.033 0.000 1.746 37 C CB -0.361 27.397 27.740 0.029 0.000 2.328 37 C HN 1.067 nan 8.230 nan 0.000 0.521 38 L N 4.292 125.525 121.223 0.016 0.000 2.141 38 L HA 0.257 4.689 4.340 0.154 0.000 0.209 38 L C 1.811 178.685 176.870 0.008 0.000 1.094 38 L CA 2.381 57.228 54.840 0.011 0.000 0.763 38 L CB -1.801 40.263 42.059 0.008 0.000 0.908 38 L HN 0.955 nan 8.230 nan 0.000 0.437 39 K N 0.261 120.664 120.400 0.005 0.000 2.290 39 K HA 0.542 4.955 4.320 0.154 0.000 0.250 39 K C 0.874 177.475 176.600 0.002 0.000 1.092 39 K CA 0.462 56.750 56.287 0.002 0.000 1.006 39 K CB -1.583 30.916 32.500 -0.002 0.000 1.549 39 K HN 2.001 nan 8.250 nan 0.000 0.436 40 N N 0.550 119.252 118.700 0.004 0.000 2.654 40 N HA -0.113 4.719 4.740 0.154 0.000 0.248 40 N C 1.009 176.522 175.510 0.004 0.000 1.116 40 N CA 2.236 55.289 53.050 0.004 0.000 0.730 40 N CB -2.391 36.096 38.487 0.001 0.000 1.040 40 N HN 2.483 nan 8.380 nan 0.000 0.548 41 E N -4.208 115.997 120.200 0.007 0.000 2.122 41 E HA -0.040 4.403 4.350 0.154 0.000 0.198 41 E C 0.843 177.444 176.600 0.002 0.000 1.352 41 E CA 2.119 58.525 56.400 0.009 0.000 0.705 41 E CB -2.758 26.951 29.700 0.016 0.000 1.084 41 E HN 2.717 nan 8.360 nan 0.000 0.337 42 N N -1.253 117.445 118.700 -0.003 0.000 2.475 42 N HA 0.365 5.197 4.740 0.154 0.000 0.272 42 N C 0.462 175.965 175.510 -0.012 0.000 1.482 42 N CA 0.212 53.257 53.050 -0.008 0.000 0.863 42 N CB -0.480 38.002 38.487 -0.008 0.000 1.400 42 N HN 0.811 nan 8.380 nan 0.000 0.489 43 C N 3.094 122.387 119.300 -0.012 0.000 2.793 43 C HA 0.261 4.813 4.460 0.154 0.000 0.388 43 C C 0.960 175.935 174.990 -0.026 0.000 1.254 43 C CA -0.673 58.333 59.018 -0.019 0.000 1.326 43 C CB -2.681 25.046 27.740 -0.021 0.000 2.065 43 C HN 0.640 nan 8.230 nan 0.000 0.597 44 S N 4.059 119.744 115.700 -0.024 0.000 2.626 44 S HA 0.111 4.673 4.470 0.154 0.000 0.303 44 S C 0.207 174.786 174.600 -0.036 0.000 1.256 44 S CA 0.029 58.213 58.200 -0.027 0.000 1.069 44 S CB 0.183 63.369 63.200 -0.023 0.000 0.807 44 S HN 0.528 nan 8.310 nan 0.000 0.500 45 I N 3.878 124.422 120.570 -0.042 0.000 2.392 45 I HA 0.536 4.798 4.170 0.154 0.000 0.295 45 I C 0.214 176.300 176.117 -0.050 0.000 0.985 45 I CA -0.513 60.753 61.300 -0.056 0.000 1.221 45 I CB 0.892 38.849 38.000 -0.072 0.000 1.366 45 I HN 0.403 nan 8.210 nan 0.000 0.467 46 V N 5.077 124.959 119.914 -0.053 0.000 3.206 46 V HA 0.445 4.657 4.120 0.154 0.000 0.305 46 V C 1.183 177.248 176.094 -0.048 0.000 1.257 46 V CA -1.083 61.191 62.300 -0.044 0.000 1.057 46 V CB 1.835 33.638 31.823 -0.033 0.000 1.075 46 V HN 0.786 nan 8.190 nan 0.000 0.443 47 R N 0.528 121.005 120.500 -0.038 0.000 2.204 47 R HA -0.188 4.245 4.340 0.154 0.000 0.253 47 R C 1.528 177.804 176.300 -0.040 0.000 1.172 47 R CA 2.711 58.790 56.100 -0.036 0.000 0.994 47 R CB -0.288 29.998 30.300 -0.023 0.000 0.874 47 R HN 0.844 nan 8.270 nan 0.000 0.462 48 I N -0.822 119.726 120.570 -0.038 0.000 2.429 48 I HA -0.052 4.210 4.170 0.154 0.000 0.247 48 I C 1.304 177.393 176.117 -0.046 0.000 1.099 48 I CA 1.402 62.680 61.300 -0.036 0.000 1.422 48 I CB -0.565 37.419 38.000 -0.028 0.000 1.112 48 I HN 0.212 nan 8.210 nan 0.000 0.430 49 N N 1.510 120.179 118.700 -0.051 0.000 2.236 49 N HA 0.010 4.842 4.740 0.154 0.000 0.196 49 N C 1.816 177.275 175.510 -0.086 0.000 1.114 49 N CA -0.331 52.684 53.050 -0.059 0.000 0.859 49 N CB -0.151 38.307 38.487 -0.049 0.000 0.982 49 N HN 0.317 nan 8.380 nan 0.000 0.493 50 R N 1.317 121.756 120.500 -0.101 0.000 2.112 50 R HA -0.224 4.208 4.340 0.154 0.000 0.242 50 R C 0.898 177.075 176.300 -0.205 0.000 1.137 50 R CA 2.129 58.137 56.100 -0.153 0.000 0.944 50 R CB -1.185 29.019 30.300 -0.160 0.000 0.857 50 R HN 0.343 nan 8.270 nan 0.000 0.435 51 N N 0.284 118.878 118.700 -0.177 0.000 2.635 51 N HA -0.094 4.738 4.740 0.154 0.000 0.191 51 N C 2.112 177.537 175.510 -0.141 0.000 1.155 51 N CA 0.859 53.800 53.050 -0.182 0.000 0.927 51 N CB -0.099 38.315 38.487 -0.122 0.000 0.976 51 N HN 0.481 nan 8.380 nan 0.000 0.448 52 R N 0.441 120.872 120.500 -0.116 0.000 2.055 52 R HA 0.090 4.522 4.340 0.154 0.000 0.228 52 R C 1.121 177.370 176.300 -0.085 0.000 1.143 52 R CA 0.963 57.014 56.100 -0.082 0.000 0.945 52 R CB -1.056 29.207 30.300 -0.062 0.000 0.841 52 R HN 0.275 nan 8.270 nan 0.000 0.429 53 C N 0.788 120.029 119.300 -0.098 0.000 2.239 53 C HA 0.370 4.923 4.460 0.154 0.000 0.323 53 C C 1.505 176.424 174.990 -0.117 0.000 1.205 53 C CA -0.682 58.290 59.018 -0.076 0.000 1.584 53 C CB 0.290 28.003 27.740 -0.044 0.000 2.201 53 C HN 0.748 nan 8.230 nan 0.000 0.475 54 Q N 1.879 121.602 119.800 -0.128 0.000 2.049 54 Q HA -0.118 4.315 4.340 0.154 0.000 0.198 54 Q C 2.464 178.506 176.000 0.070 0.000 0.971 54 Q CA 1.912 57.584 55.803 -0.218 0.000 0.833 54 Q CB -0.043 28.371 28.738 -0.539 0.000 0.896 54 Q HN 0.935 nan 8.270 nan 0.000 0.434 55 Q N -0.151 119.742 119.800 0.155 0.000 2.291 55 Q HA -0.129 4.303 4.340 0.154 0.000 0.206 55 Q C 1.923 178.052 176.000 0.214 0.000 0.976 55 Q CA 1.630 57.607 55.803 0.290 0.000 0.875 55 Q CB -0.900 27.966 28.738 0.214 0.000 0.927 55 Q HN 0.440 nan 8.270 nan 0.000 0.450 56 C N -1.400 117.969 119.300 0.115 0.000 2.700 56 C HA 0.243 4.795 4.460 0.154 0.000 0.297 56 C C 2.694 177.718 174.990 0.057 0.000 1.293 56 C CA 0.387 59.442 59.018 0.062 0.000 1.756 56 C CB -0.273 27.476 27.740 0.015 0.000 2.210 56 C HN 0.838 nan 8.230 nan 0.000 0.553 57 R N 0.355 120.876 120.500 0.035 0.000 2.070 57 R HA -0.162 4.270 4.340 0.154 0.000 0.232 57 R C 2.175 178.616 176.300 0.234 0.000 1.138 57 R CA 2.050 58.129 56.100 -0.035 0.000 0.936 57 R CB -0.733 29.334 30.300 -0.388 0.000 0.839 57 R HN 0.403 nan 8.270 nan 0.000 0.429 58 F N 2.064 122.203 119.950 0.315 0.000 2.043 58 F HA -0.264 4.347 4.527 0.140 0.000 0.297 58 F C 2.541 178.473 175.800 0.221 0.000 1.118 58 F CA 2.698 60.966 58.000 0.447 0.000 1.202 58 F CB -1.181 38.115 39.000 0.492 0.000 0.965 58 F HN 0.162 nan 8.300 nan 0.000 0.482 59 K N 0.398 120.763 120.400 -0.058 0.000 2.074 59 K HA -0.259 4.154 4.320 0.154 0.000 0.209 59 K C 2.112 178.630 176.600 -0.137 0.000 1.048 59 K CA 2.045 58.196 56.287 -0.228 0.000 0.926 59 K CB -1.236 31.199 32.500 -0.107 0.000 0.713 59 K HN 0.420 nan 8.250 nan 0.000 0.444 60 K N 0.272 120.644 120.400 -0.046 0.000 2.044 60 K HA -0.135 4.277 4.320 0.154 0.000 0.210 60 K C 2.197 178.754 176.600 -0.072 0.000 1.049 60 K CA 2.022 58.280 56.287 -0.047 0.000 0.927 60 K CB -1.042 31.441 32.500 -0.028 0.000 0.713 60 K HN 0.538 nan 8.250 nan 0.000 0.443 61 C N 0.284 119.559 119.300 -0.043 0.000 2.393 61 C HA -0.123 4.429 4.460 0.154 0.000 0.276 61 C C 2.559 177.418 174.990 -0.219 0.000 1.215 61 C CA 0.962 59.897 59.018 -0.138 0.000 1.743 61 C CB -1.111 26.611 27.740 -0.030 0.000 2.044 61 C HN 0.502 nan 8.230 nan 0.000 0.464 62 L N 0.593 121.699 121.223 -0.196 0.000 2.017 62 L HA -0.169 4.263 4.340 0.154 0.000 0.208 62 L C 2.802 179.595 176.870 -0.129 0.000 1.073 62 L CA 1.899 56.633 54.840 -0.175 0.000 0.745 62 L CB -0.808 41.094 42.059 -0.262 0.000 0.894 62 L HN 0.391 nan 8.230 nan 0.000 0.432 63 S N -0.151 115.476 115.700 -0.121 0.000 2.365 63 S HA -0.189 4.373 4.470 0.154 0.000 0.225 63 S C 2.012 176.569 174.600 -0.072 0.000 1.039 63 S CA 1.802 59.952 58.200 -0.084 0.000 1.033 63 S CB -0.378 62.779 63.200 -0.072 0.000 0.887 63 S HN 0.351 nan 8.310 nan 0.000 0.447 64 V N -1.649 118.214 119.914 -0.086 0.000 2.626 64 V HA 0.362 4.574 4.120 0.154 0.000 0.252 64 V C 1.715 177.765 176.094 -0.074 0.000 1.067 64 V CA 1.605 63.859 62.300 -0.076 0.000 1.081 64 V CB -0.951 30.819 31.823 -0.088 0.000 0.686 64 V HN 0.815 nan 8.190 nan 0.000 0.468 65 G N -0.951 107.792 108.800 -0.096 0.000 2.273 65 G HA2 -0.148 3.904 3.960 0.154 0.000 0.162 65 G HA3 -0.148 3.904 3.960 0.154 0.000 0.162 65 G C 0.005 174.852 174.900 -0.088 0.000 1.006 65 G CA -0.089 44.971 45.100 -0.068 0.000 0.704 65 G HN 0.421 nan 8.290 nan 0.000 0.487 66 M N 2.240 121.710 119.600 -0.217 0.000 2.574 66 M HA 0.392 4.965 4.480 0.154 0.000 0.349 66 M C 0.601 176.888 176.300 -0.022 0.000 1.735 66 M CA 0.907 56.017 55.300 -0.317 0.000 1.178 66 M CB 0.561 32.532 32.600 -1.049 0.000 2.070 66 M HN 0.248 nan 8.290 nan 0.000 0.460 67 S N 2.177 118.025 115.700 0.246 0.000 2.661 67 S HA 0.487 5.049 4.470 0.154 0.000 0.285 67 S C 0.705 175.554 174.600 0.415 0.000 1.138 67 S CA -0.846 57.573 58.200 0.365 0.000 0.855 67 S CB 1.879 65.200 63.200 0.201 0.000 1.136 67 S HN 0.801 nan 8.310 nan 0.000 0.484 68 R N 0.338 121.028 120.500 0.316 0.000 2.148 68 R HA 0.036 4.468 4.340 0.154 0.000 0.223 68 R C -0.014 176.383 176.300 0.162 0.000 1.088 68 R CA 1.149 57.395 56.100 0.243 0.000 0.985 68 R CB -0.176 30.220 30.300 0.160 0.000 0.880 68 R HN 0.611 nan 8.270 nan 0.000 0.451 69 D N -0.392 120.094 120.400 0.145 0.000 2.325 69 D HA 0.054 4.786 4.640 0.154 0.000 0.234 69 D C 0.525 176.887 176.300 0.103 0.000 1.122 69 D CA 0.249 54.313 54.000 0.108 0.000 0.850 69 D CB 0.901 41.755 40.800 0.091 0.000 0.921 69 D HN 0.182 nan 8.370 nan 0.000 0.513 70 A N -0.065 122.825 122.820 0.118 0.000 2.585 70 A HA 0.210 4.622 4.320 0.154 0.000 0.266 70 A C 0.637 178.286 177.584 0.109 0.000 1.178 70 A CA -0.217 51.891 52.037 0.118 0.000 0.966 70 A CB 0.628 19.704 19.000 0.126 0.000 1.170 70 A HN 0.034 nan 8.150 nan 0.000 0.558 71 V N 1.455 121.381 119.914 0.020 0.000 2.599 71 V HA 0.106 4.318 4.120 0.154 0.000 0.300 71 V C 0.828 176.851 176.094 -0.119 0.000 1.034 71 V CA 0.365 62.581 62.300 -0.140 0.000 1.115 71 V CB 0.589 32.198 31.823 -0.356 0.000 0.934 71 V HN 0.485 nan 8.190 nan 0.000 0.485 72 R N 4.992 125.446 120.500 -0.077 0.000 2.396 72 R HA 0.353 4.785 4.340 0.154 0.000 0.292 72 R C -0.602 175.637 176.300 -0.101 0.000 1.240 72 R CA -0.463 55.607 56.100 -0.050 0.000 1.270 72 R CB 0.233 30.495 30.300 -0.063 0.000 1.108 72 R HN 0.578 nan 8.270 nan 0.000 0.573 73 F N 1.524 121.496 119.950 0.037 0.000 2.535 73 F HA 0.276 4.884 4.527 0.136 0.000 0.332 73 F C 1.758 177.561 175.800 0.005 0.000 1.208 73 F CA 1.976 59.990 58.000 0.023 0.000 1.330 73 F CB 0.761 39.771 39.000 0.017 0.000 1.167 73 F HN 0.758 nan 8.300 nan 0.000 0.597 74 G N 1.236 110.185 108.800 0.248 0.000 2.482 74 G HA2 -0.194 3.858 3.960 0.154 0.000 0.214 74 G HA3 -0.194 3.858 3.960 0.154 0.000 0.214 74 G C -0.964 173.970 174.900 0.058 0.000 1.271 74 G CA -0.585 44.587 45.100 0.120 0.000 0.944 74 G HN 0.822 nan 8.290 nan 0.000 0.568 75 R N -0.245 120.271 120.500 0.027 0.000 2.486 75 R HA 0.633 5.065 4.340 0.154 0.000 0.286 75 R C 0.458 176.742 176.300 -0.027 0.000 0.999 75 R CA -0.878 55.224 56.100 0.003 0.000 0.993 75 R CB 0.427 30.728 30.300 0.002 0.000 1.084 75 R HN 0.496 nan 8.270 nan 0.000 0.487 76 I N 5.610 126.155 120.570 -0.042 0.000 2.517 76 I HA 0.101 4.364 4.170 0.154 0.000 0.285 76 I C -1.519 174.560 176.117 -0.063 0.000 1.106 76 I CA -1.515 59.739 61.300 -0.076 0.000 1.402 76 I CB 0.587 38.545 38.000 -0.069 0.000 1.399 76 I HN 0.543 nan 8.210 nan 0.000 0.535 77 P HA 0.000 nan 4.420 nan 0.000 0.216 77 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 77 P CB 0.000 31.659 31.700 -0.068 0.000 0.726