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 1fwi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N 6.690 127.251 120.570 -0.015 0.000 2.439 2 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 2 I C -2.152 173.957 176.117 -0.013 0.000 1.021 2 I CA -1.740 59.549 61.300 -0.018 0.000 1.091 2 I CB 2.480 40.464 38.000 -0.027 0.000 1.242 2 I HN 0.424 nan 8.210 nan 0.000 0.439 3 P HA 0.032 nan 4.420 nan 0.000 0.262 3 P C 0.818 178.115 177.300 -0.005 0.000 1.182 3 P CA 0.683 63.781 63.100 -0.004 0.000 0.761 3 P CB 0.491 32.187 31.700 -0.006 0.000 0.795 4 G N 1.864 110.674 108.800 0.017 0.000 2.187 4 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 4 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 4 G C 0.200 175.122 174.900 0.036 0.000 1.000 4 G CA 0.384 45.507 45.100 0.037 0.000 0.718 4 G HN 0.717 nan 8.290 nan 0.000 0.519 5 E N -0.355 119.860 120.200 0.025 0.000 2.408 5 E HA 0.415 4.765 4.350 -0.000 0.000 0.259 5 E C -0.091 176.630 176.600 0.202 0.000 1.110 5 E CA -0.561 55.849 56.400 0.017 0.000 0.929 5 E CB 0.694 30.400 29.700 0.009 0.000 0.971 5 E HN 0.486 nan 8.360 nan 0.000 0.438 6 Y N -0.177 120.149 120.300 0.043 0.000 2.403 6 Y HA 0.224 4.774 4.550 -0.000 0.000 0.323 6 Y C 0.273 176.248 175.900 0.125 0.000 1.226 6 Y CA -0.979 57.161 58.100 0.067 0.000 1.235 6 Y CB 1.582 40.072 38.460 0.050 0.000 1.248 6 Y HN 0.648 nan 8.280 nan 0.000 0.489 7 H N 1.625 120.794 119.070 0.165 0.000 2.607 7 H HA 0.348 4.904 4.556 -0.000 0.000 0.248 7 H C -1.723 173.636 175.328 0.051 0.000 1.355 7 H CA -0.540 55.559 56.048 0.085 0.000 1.524 7 H CB 0.516 30.309 29.762 0.052 0.000 1.563 7 H HN 0.369 nan 8.280 nan 0.000 0.509 8 V N 5.209 125.189 119.914 0.111 0.000 2.530 8 V HA 0.018 4.138 4.120 -0.000 0.000 0.282 8 V C 0.303 176.357 176.094 -0.067 0.000 1.048 8 V CA -0.327 61.973 62.300 -0.001 0.000 0.997 8 V CB 0.848 32.709 31.823 0.064 0.000 0.987 8 V HN 0.652 nan 8.190 nan 0.000 0.477 9 K N 7.172 127.498 120.400 -0.123 0.000 2.298 9 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 9 K C -2.188 174.383 176.600 -0.048 0.000 1.032 9 K CA -1.184 55.033 56.287 -0.118 0.000 0.958 9 K CB 0.387 32.809 32.500 -0.130 0.000 0.978 9 K HN 0.490 nan 8.250 nan 0.000 0.472 10 P HA 0.220 nan 4.420 nan 0.000 0.269 10 P C 0.140 177.434 177.300 -0.010 0.000 1.215 10 P CA 0.078 63.175 63.100 -0.006 0.000 0.780 10 P CB 0.859 32.561 31.700 0.004 0.000 0.898 11 G N 0.646 109.444 108.800 -0.004 0.000 2.302 11 G HA2 0.134 4.094 3.960 -0.000 0.000 0.276 11 G HA3 0.134 4.094 3.960 -0.000 0.000 0.276 11 G C -1.928 172.970 174.900 -0.002 0.000 1.316 11 G CA -0.719 44.377 45.100 -0.005 0.000 0.988 11 G HN 0.629 nan 8.290 nan 0.000 0.479 12 Q N -1.121 118.677 119.800 -0.004 0.000 2.544 12 Q HA 0.695 5.035 4.340 -0.000 0.000 0.291 12 Q C -1.050 174.948 176.000 -0.003 0.000 1.068 12 Q CA -1.040 54.762 55.803 -0.001 0.000 0.785 12 Q CB 2.686 31.423 28.738 -0.001 0.000 1.481 12 Q HN 0.485 nan 8.270 nan 0.000 0.430 13 I N 1.145 121.715 120.570 -0.000 0.000 2.433 13 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 13 I C -0.483 175.635 176.117 0.002 0.000 1.001 13 I CA -0.592 60.708 61.300 0.000 0.000 1.119 13 I CB 1.461 39.463 38.000 0.002 0.000 1.289 13 I HN 0.678 nan 8.210 nan 0.000 0.438 14 A N 7.756 130.577 122.820 0.001 0.000 2.328 14 A HA 0.716 5.036 4.320 -0.000 0.000 0.284 14 A C -0.319 177.269 177.584 0.006 0.000 1.160 14 A CA -0.377 51.661 52.037 0.002 0.000 0.818 14 A CB 0.483 19.483 19.000 0.000 0.000 1.087 14 A HN 0.692 nan 8.150 nan 0.000 0.504 15 L N 1.579 122.807 121.223 0.008 0.000 2.344 15 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 15 L C 0.356 177.233 176.870 0.011 0.000 1.035 15 L CA -0.820 54.029 54.840 0.014 0.000 0.807 15 L CB 0.899 42.970 42.059 0.019 0.000 1.237 15 L HN 0.950 nan 8.230 nan 0.000 0.442 16 N N -0.344 118.367 118.700 0.018 0.000 2.707 16 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 16 N C -0.163 175.352 175.510 0.008 0.000 0.998 16 N CA 0.710 53.768 53.050 0.014 0.000 0.751 16 N CB -1.090 37.400 38.487 0.005 0.000 0.920 16 N HN 0.852 nan 8.380 nan 0.000 0.539 17 T N -3.102 111.457 114.554 0.008 0.000 2.898 17 T HA 0.428 4.778 4.350 -0.000 0.000 0.301 17 T C 1.521 176.224 174.700 0.005 0.000 1.049 17 T CA 0.038 62.142 62.100 0.005 0.000 1.095 17 T CB 1.654 70.524 68.868 0.004 0.000 0.976 17 T HN 0.802 nan 8.240 nan 0.000 0.539 18 G N 1.779 110.581 108.800 0.004 0.000 2.153 18 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 18 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 18 G C 0.082 174.984 174.900 0.004 0.000 0.994 18 G CA 0.333 45.435 45.100 0.004 0.000 0.698 18 G HN 0.976 nan 8.290 nan 0.000 0.521 19 R N -0.212 120.291 120.500 0.004 0.000 2.711 19 R HA 0.711 5.051 4.340 -0.000 0.000 0.284 19 R C 0.554 176.862 176.300 0.014 0.000 0.968 19 R CA -0.208 55.892 56.100 0.001 0.000 0.924 19 R CB 1.500 31.796 30.300 -0.008 0.000 1.162 19 R HN 0.551 nan 8.270 nan 0.000 0.465 20 A N 1.513 124.344 122.820 0.018 0.000 2.546 20 A HA 0.255 4.575 4.320 -0.000 0.000 0.243 20 A C 0.084 177.761 177.584 0.154 0.000 1.063 20 A CA 0.326 52.407 52.037 0.073 0.000 0.757 20 A CB -0.087 18.961 19.000 0.080 0.000 0.991 20 A HN 0.731 nan 8.150 nan 0.000 0.503 21 T N -1.063 113.577 114.554 0.144 0.000 2.906 21 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 21 T C -0.445 174.266 174.700 0.017 0.000 1.061 21 T CA -0.218 61.953 62.100 0.118 0.000 1.000 21 T CB 0.922 69.807 68.868 0.027 0.000 1.103 21 T HN 1.903 nan 8.240 nan 0.000 0.486 22 C N 1.114 120.341 119.300 -0.122 0.000 3.082 22 C HA 0.833 5.293 4.460 -0.000 0.000 0.324 22 C C -0.712 174.146 174.990 -0.220 0.000 1.210 22 C CA -1.102 57.791 59.018 -0.207 0.000 1.366 22 C CB 1.126 28.660 27.740 -0.344 0.000 1.756 22 C HN 1.169 nan 8.230 nan 0.000 0.485 23 R N 1.899 122.301 120.500 -0.162 0.000 2.474 23 R HA 0.836 5.176 4.340 -0.000 0.000 0.295 23 R C -1.141 175.074 176.300 -0.141 0.000 0.980 23 R CA -0.552 55.459 56.100 -0.147 0.000 0.934 23 R CB 1.908 32.151 30.300 -0.096 0.000 1.101 23 R HN 0.669 nan 8.270 nan 0.000 0.469 24 V N 2.837 122.661 119.914 -0.150 0.000 2.760 24 V HA 0.238 4.358 4.120 -0.000 0.000 0.309 24 V C -0.343 175.720 176.094 -0.052 0.000 1.077 24 V CA -0.931 61.309 62.300 -0.098 0.000 0.910 24 V CB 2.536 34.274 31.823 -0.142 0.000 1.008 24 V HN 0.458 nan 8.190 nan 0.000 0.424 25 V N 5.140 125.064 119.914 0.016 0.000 2.461 25 V HA 0.461 4.581 4.120 -0.000 0.000 0.275 25 V C -0.142 176.015 176.094 0.106 0.000 1.047 25 V CA -0.208 62.124 62.300 0.054 0.000 0.955 25 V CB 1.561 33.419 31.823 0.058 0.000 0.988 25 V HN 0.615 nan 8.190 nan 0.000 0.471 26 V N 4.534 124.525 119.914 0.128 0.000 2.604 26 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 26 V C -0.314 175.887 176.094 0.178 0.000 1.043 26 V CA -0.704 61.678 62.300 0.137 0.000 0.888 26 V CB 1.933 33.770 31.823 0.024 0.000 0.995 26 V HN 0.942 nan 8.190 nan 0.000 0.429 27 E N 2.902 123.198 120.200 0.160 0.000 2.246 27 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 27 E C -1.107 175.605 176.600 0.187 0.000 0.880 27 E CA -0.753 55.762 56.400 0.193 0.000 0.762 27 E CB 1.579 31.423 29.700 0.241 0.000 1.180 27 E HN 0.687 nan 8.360 nan 0.000 0.416 28 N N 2.666 121.450 118.700 0.140 0.000 2.401 28 N HA 0.077 4.817 4.740 -0.000 0.000 0.255 28 N C -0.412 175.156 175.510 0.096 0.000 1.110 28 N CA 0.268 53.379 53.050 0.101 0.000 0.949 28 N CB 0.571 39.130 38.487 0.120 0.000 1.110 28 N HN 0.545 nan 8.380 nan 0.000 0.490 29 H N 0.829 119.898 119.070 -0.001 0.000 2.575 29 H HA 0.323 4.879 4.556 -0.000 0.000 0.267 29 H C 1.100 176.427 175.328 -0.001 0.000 0.966 29 H CA 0.250 56.298 56.048 0.000 0.000 1.165 29 H CB 0.373 30.129 29.762 -0.010 0.000 1.433 29 H HN 0.577 nan 8.280 nan 0.000 0.544 30 G N 0.056 108.909 108.800 0.089 0.000 2.580 30 G HA2 0.075 4.034 3.960 -0.000 0.000 0.278 30 G HA3 0.075 4.034 3.960 -0.000 0.000 0.278 30 G C 0.298 175.216 174.900 0.030 0.000 1.212 30 G CA -0.094 45.036 45.100 0.050 0.000 0.939 30 G HN 0.386 nan 8.290 nan 0.000 0.513 31 D N -1.699 118.715 120.400 0.023 0.000 2.349 31 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 31 D C 0.791 177.103 176.300 0.019 0.000 1.063 31 D CA -0.051 53.959 54.000 0.017 0.000 0.847 31 D CB 0.369 41.177 40.800 0.013 0.000 0.933 31 D HN 0.239 nan 8.370 nan 0.000 0.513 32 R N 0.810 121.324 120.500 0.024 0.000 2.750 32 R HA 0.467 4.807 4.340 -0.000 0.000 0.281 32 R C -2.599 173.724 176.300 0.038 0.000 0.972 32 R CA -1.920 54.196 56.100 0.026 0.000 0.912 32 R CB 2.114 32.426 30.300 0.022 0.000 1.187 32 R HN -0.029 nan 8.270 nan 0.000 0.464 33 P HA 0.077 nan 4.420 nan 0.000 0.269 33 P C -0.696 176.646 177.300 0.069 0.000 1.215 33 P CA 0.319 63.458 63.100 0.064 0.000 0.780 33 P CB 0.914 32.645 31.700 0.051 0.000 0.898 34 I N 1.406 122.044 120.570 0.113 0.000 2.533 34 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 34 I C -0.005 176.223 176.117 0.185 0.000 1.056 34 I CA -0.601 60.761 61.300 0.104 0.000 1.057 34 I CB 2.435 40.470 38.000 0.058 0.000 1.240 34 I HN 0.301 nan 8.210 nan 0.000 0.423 35 Q N 5.063 124.934 119.800 0.118 0.000 2.330 35 Q HA 0.623 4.963 4.340 -0.000 0.000 0.269 35 Q C -1.726 174.335 176.000 0.102 0.000 1.022 35 Q CA -0.645 55.238 55.803 0.132 0.000 0.796 35 Q CB 2.533 31.316 28.738 0.076 0.000 1.271 35 Q HN 0.509 nan 8.270 nan 0.000 0.450 36 V N 2.759 122.776 119.914 0.172 0.000 2.435 36 V HA 0.636 4.756 4.120 -0.000 0.000 0.290 36 V C 0.622 176.821 176.094 0.175 0.000 1.030 36 V CA -0.656 61.724 62.300 0.135 0.000 0.881 36 V CB 1.485 33.453 31.823 0.242 0.000 0.983 36 V HN 0.870 nan 8.190 nan 0.000 0.445 37 G N 1.992 110.904 108.800 0.188 0.000 2.507 37 G HA2 0.360 4.320 3.960 -0.000 0.000 0.271 37 G HA3 0.360 4.320 3.960 -0.000 0.000 0.271 37 G C 1.157 176.233 174.900 0.292 0.000 1.189 37 G CA 0.320 45.562 45.100 0.237 0.000 0.859 37 G HN 0.973 nan 8.290 nan 0.000 0.542 38 S N 0.120 115.982 115.700 0.270 0.000 2.387 38 S HA -0.223 4.247 4.470 -0.000 0.000 0.230 38 S C 1.524 176.269 174.600 0.242 0.000 1.035 38 S CA 1.884 60.235 58.200 0.252 0.000 1.014 38 S CB -0.347 63.027 63.200 0.289 0.000 0.836 38 S HN 0.635 nan 8.310 nan 0.000 0.466 39 H N -1.045 118.197 119.070 0.287 0.000 2.542 39 H HA 0.409 4.965 4.556 -0.000 0.000 0.283 39 H C -0.399 175.241 175.328 0.520 0.000 1.059 39 H CA -0.801 55.475 56.048 0.379 0.000 1.162 39 H CB -0.272 29.686 29.762 0.326 0.000 1.539 39 H HN 0.547 nan 8.280 nan 0.000 0.543 40 Y N 1.589 122.154 120.300 0.442 0.000 2.411 40 Y HA 0.009 4.559 4.550 -0.000 0.000 0.333 40 Y C 0.769 176.821 175.900 0.254 0.000 1.186 40 Y CA -0.264 58.109 58.100 0.456 0.000 1.381 40 Y CB 0.309 38.983 38.460 0.357 0.000 1.273 40 Y HN 0.286 nan 8.280 nan 0.000 0.546 41 H N 7.370 126.093 119.070 -0.579 0.000 3.215 41 H HA -0.083 4.473 4.556 -0.000 0.000 0.253 41 H C 0.548 175.833 175.328 -0.072 0.000 1.102 41 H CA 0.043 55.797 56.048 -0.490 0.000 1.482 41 H CB 0.108 29.191 29.762 -1.132 0.000 1.542 41 H HN 0.952 nan 8.280 nan 0.000 0.498 42 F N 4.364 124.214 119.950 -0.167 0.000 2.192 42 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 42 F C 2.310 178.089 175.800 -0.035 0.000 1.079 42 F CA 1.583 59.541 58.000 -0.069 0.000 1.303 42 F CB -0.197 38.719 39.000 -0.139 0.000 1.024 42 F HN 0.710 nan 8.300 nan 0.000 0.494 43 A N -0.827 121.793 122.820 -0.334 0.000 2.172 43 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 43 A C 1.655 179.108 177.584 -0.218 0.000 1.154 43 A CA 1.375 53.275 52.037 -0.229 0.000 0.701 43 A CB -0.567 18.238 19.000 -0.325 0.000 0.789 43 A HN 0.534 nan 8.150 nan 0.000 0.465 44 E N 0.088 120.161 120.200 -0.211 0.000 2.569 44 E HA 0.185 4.535 4.350 -0.000 0.000 0.205 44 E C 0.161 176.910 176.600 0.248 0.000 1.006 44 E CA -0.217 56.206 56.400 0.038 0.000 0.985 44 E CB 0.508 30.275 29.700 0.111 0.000 1.060 44 E HN 0.540 nan 8.360 nan 0.000 0.460 45 V N -0.754 119.216 119.914 0.094 0.000 3.441 45 V HA 0.112 4.232 4.120 -0.000 0.000 0.300 45 V C 0.712 176.758 176.094 -0.079 0.000 1.091 45 V CA -1.138 61.115 62.300 -0.078 0.000 1.099 45 V CB 0.531 32.104 31.823 -0.418 0.000 1.138 45 V HN 0.106 nan 8.190 nan 0.000 0.471 46 N N 2.155 120.778 118.700 -0.128 0.000 2.217 46 N HA 0.003 4.742 4.740 -0.000 0.000 0.268 46 N C -1.627 173.831 175.510 -0.087 0.000 1.290 46 N CA -0.640 52.361 53.050 -0.082 0.000 0.831 46 N CB 0.891 39.324 38.487 -0.089 0.000 1.057 46 N HN 0.518 nan 8.380 nan 0.000 0.481 47 P HA -0.105 nan 4.420 nan 0.000 0.220 47 P C 0.613 177.855 177.300 -0.097 0.000 1.144 47 P CA 1.303 64.346 63.100 -0.095 0.000 0.800 47 P CB 0.112 31.772 31.700 -0.067 0.000 0.772 48 A N -1.108 121.675 122.820 -0.062 0.000 2.121 48 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 48 A C 1.066 178.636 177.584 -0.024 0.000 1.154 48 A CA 0.581 52.601 52.037 -0.029 0.000 0.679 48 A CB -1.020 17.980 19.000 0.000 0.000 0.795 48 A HN 0.150 nan 8.150 nan 0.000 0.458 49 L N 0.850 122.034 121.223 -0.066 0.000 2.315 49 L HA 0.181 4.521 4.340 -0.000 0.000 0.283 49 L C 0.411 177.286 176.870 0.008 0.000 1.089 49 L CA -0.193 54.621 54.840 -0.044 0.000 0.833 49 L CB 0.840 42.818 42.059 -0.136 0.000 1.170 49 L HN 0.196 nan 8.230 nan 0.000 0.442 50 K N 5.697 126.119 120.400 0.037 0.000 2.234 50 K HA 0.563 4.883 4.320 -0.000 0.000 0.277 50 K C -1.033 175.654 176.600 0.145 0.000 1.038 50 K CA -0.324 55.926 56.287 -0.062 0.000 0.888 50 K CB 0.718 33.074 32.500 -0.239 0.000 1.091 50 K HN 0.445 nan 8.250 nan 0.000 0.467 51 F N -0.107 119.790 119.950 -0.088 0.000 2.978 51 F HA 0.206 4.733 4.527 -0.000 0.000 0.324 51 F C -1.204 174.568 175.800 -0.046 0.000 1.157 51 F CA -1.392 56.584 58.000 -0.040 0.000 0.879 51 F CB 0.573 39.580 39.000 0.011 0.000 1.364 51 F HN 0.253 nan 8.300 nan 0.000 0.465 52 D N 1.759 122.259 120.400 0.167 0.000 2.455 52 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 52 D C 1.086 177.417 176.300 0.052 0.000 1.224 52 D CA -0.009 54.013 54.000 0.036 0.000 0.999 52 D CB 0.567 41.412 40.800 0.075 0.000 1.072 52 D HN 0.488 nan 8.370 nan 0.000 0.514 53 R N 2.493 122.823 120.500 -0.282 0.000 2.152 53 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 53 R C 1.793 178.081 176.300 -0.019 0.000 1.117 53 R CA 0.599 56.550 56.100 -0.248 0.000 0.981 53 R CB -0.423 29.630 30.300 -0.412 0.000 0.870 53 R HN 0.572 nan 8.270 nan 0.000 0.451 54 Q N 0.913 120.698 119.800 -0.025 0.000 2.119 54 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 54 Q C 2.057 178.088 176.000 0.051 0.000 0.972 54 Q CA 1.662 57.473 55.803 0.014 0.000 0.847 54 Q CB 0.120 28.856 28.738 -0.004 0.000 0.903 54 Q HN 0.230 nan 8.270 nan 0.000 0.433 55 Q N -0.155 119.672 119.800 0.046 0.000 2.172 55 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 55 Q C 1.414 177.400 176.000 -0.023 0.000 0.964 55 Q CA 1.541 57.348 55.803 0.006 0.000 0.855 55 Q CB -0.241 28.482 28.738 -0.024 0.000 0.918 55 Q HN 0.373 nan 8.270 nan 0.000 0.444 56 A N -0.012 122.867 122.820 0.099 0.000 2.238 56 A HA 0.478 4.798 4.320 -0.000 0.000 0.208 56 A C 0.932 178.666 177.584 0.249 0.000 1.177 56 A CA 0.420 52.546 52.037 0.148 0.000 0.804 56 A CB -0.726 18.523 19.000 0.415 0.000 0.823 56 A HN 0.436 nan 8.150 nan 0.000 0.482 57 A N -0.202 122.764 122.820 0.244 0.000 2.505 57 A HA 0.437 4.757 4.320 -0.000 0.000 0.271 57 A C 1.539 179.356 177.584 0.389 0.000 1.112 57 A CA 0.607 52.822 52.037 0.297 0.000 0.781 57 A CB -1.012 18.110 19.000 0.202 0.000 1.059 57 A HN 1.925 nan 8.150 nan 0.000 0.508 58 G N 1.245 110.347 108.800 0.502 0.000 2.141 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 58 G C -0.129 174.629 174.900 -0.236 0.000 0.982 58 G CA 0.580 45.787 45.100 0.179 0.000 0.662 58 G HN 0.785 nan 8.290 nan 0.000 0.527 59 Y N -0.021 120.161 120.300 -0.198 0.000 2.567 59 Y HA 0.794 5.344 4.550 -0.000 0.000 0.333 59 Y C 0.857 176.411 175.900 -0.577 0.000 1.106 59 Y CA -0.636 57.226 58.100 -0.396 0.000 1.157 59 Y CB 1.480 39.822 38.460 -0.197 0.000 1.277 59 Y HN 0.458 nan 8.280 nan 0.000 0.490 60 R N 0.285 120.563 120.500 -0.371 0.000 2.817 60 R HA 0.656 4.996 4.340 -0.000 0.000 0.268 60 R C -1.966 174.223 176.300 -0.185 0.000 1.027 60 R CA -1.071 54.871 56.100 -0.264 0.000 0.928 60 R CB 1.000 31.094 30.300 -0.344 0.000 1.228 60 R HN 0.575 nan 8.270 nan 0.000 0.469 61 L N 1.743 122.887 121.223 -0.133 0.000 2.455 61 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 61 L C 0.336 177.129 176.870 -0.130 0.000 1.174 61 L CA -0.218 54.516 54.840 -0.177 0.000 0.869 61 L CB 0.318 42.325 42.059 -0.086 0.000 1.130 61 L HN 0.642 nan 8.230 nan 0.000 0.474 62 N N 5.878 124.501 118.700 -0.128 0.000 3.245 62 N HA 0.251 4.991 4.740 -0.000 0.000 0.296 62 N C -0.823 174.653 175.510 -0.056 0.000 1.254 62 N CA -0.172 52.829 53.050 -0.083 0.000 1.190 62 N CB -0.293 38.151 38.487 -0.071 0.000 1.460 62 N HN 0.480 nan 8.380 nan 0.000 0.538 63 I N -2.320 118.230 120.570 -0.034 0.000 3.042 63 I HA 0.701 4.870 4.170 -0.000 0.000 0.310 63 I C -2.435 173.702 176.117 0.033 0.000 1.117 63 I CA -2.660 58.638 61.300 -0.005 0.000 1.003 63 I CB 1.976 39.976 38.000 -0.001 0.000 1.228 63 I HN -0.070 nan 8.210 nan 0.000 0.443 64 P HA 0.036 nan 4.420 nan 0.000 0.262 64 P C -0.118 177.247 177.300 0.108 0.000 1.182 64 P CA 0.083 63.221 63.100 0.064 0.000 0.761 64 P CB 0.423 32.150 31.700 0.045 0.000 0.795 65 A N 3.160 126.071 122.820 0.151 0.000 2.580 65 A HA 0.338 4.658 4.320 -0.000 0.000 0.244 65 A C 1.588 179.250 177.584 0.130 0.000 1.045 65 A CA 0.890 53.053 52.037 0.211 0.000 0.761 65 A CB -1.377 17.728 19.000 0.175 0.000 0.962 65 A HN 0.947 nan 8.150 nan 0.000 0.512 66 G N 1.754 110.643 108.800 0.149 0.000 2.195 66 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 66 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 66 G C 0.610 175.569 174.900 0.098 0.000 0.984 66 G CA 1.037 46.199 45.100 0.102 0.000 0.633 66 G HN 2.094 nan 8.290 nan 0.000 0.525 67 T N -1.760 112.855 114.554 0.102 0.000 2.884 67 T HA 0.938 5.288 4.350 -0.000 0.000 0.277 67 T C 0.190 174.942 174.700 0.087 0.000 0.976 67 T CA 0.564 62.709 62.100 0.075 0.000 0.956 67 T CB 2.257 71.156 68.868 0.052 0.000 1.113 67 T HN 1.912 nan 8.240 nan 0.000 0.554 68 A N -0.224 122.632 122.820 0.061 0.000 2.593 68 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 68 A C -1.293 176.306 177.584 0.025 0.000 1.126 68 A CA -0.838 51.241 52.037 0.069 0.000 0.695 68 A CB 1.619 20.665 19.000 0.077 0.000 1.290 68 A HN 0.870 nan 8.150 nan 0.000 0.414 69 V N 1.317 121.251 119.914 0.032 0.000 2.487 69 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 69 V C 0.179 176.210 176.094 -0.105 0.000 1.028 69 V CA -0.545 61.704 62.300 -0.084 0.000 0.860 69 V CB 1.474 33.236 31.823 -0.102 0.000 0.991 69 V HN 0.951 nan 8.190 nan 0.000 0.427 70 R N 3.971 124.342 120.500 -0.214 0.000 2.428 70 R HA 0.629 4.969 4.340 -0.000 0.000 0.294 70 R C -1.750 174.341 176.300 -0.349 0.000 1.000 70 R CA -0.384 55.639 56.100 -0.128 0.000 0.960 70 R CB 1.066 31.330 30.300 -0.059 0.000 1.076 70 R HN 0.515 nan 8.270 nan 0.000 0.475 71 F N 2.918 122.879 119.950 0.017 0.000 2.513 71 F HA 0.288 4.815 4.527 -0.000 0.000 0.358 71 F C 0.081 175.889 175.800 0.013 0.000 1.118 71 F CA -0.887 57.124 58.000 0.019 0.000 1.037 71 F CB 1.541 40.561 39.000 0.033 0.000 1.276 71 F HN 0.371 nan 8.300 nan 0.000 0.446 72 E N 3.065 123.339 120.200 0.124 0.000 2.392 72 E HA 0.177 4.527 4.350 -0.000 0.000 0.256 72 E C -2.369 174.286 176.600 0.092 0.000 1.145 72 E CA -1.849 54.599 56.400 0.081 0.000 0.929 72 E CB 0.302 30.024 29.700 0.036 0.000 0.998 72 E HN 0.198 nan 8.360 nan 0.000 0.442 73 P HA -0.022 nan 4.420 nan 0.000 0.262 73 P C 0.623 177.934 177.300 0.020 0.000 1.182 73 P CA 1.279 64.402 63.100 0.039 0.000 0.761 73 P CB 0.311 32.024 31.700 0.021 0.000 0.795 74 G N 1.848 110.646 108.800 -0.003 0.000 2.205 74 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 74 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 74 G C 0.323 175.226 174.900 0.004 0.000 0.980 74 G CA -0.067 45.006 45.100 -0.045 0.000 0.632 74 G HN 0.634 nan 8.290 nan 0.000 0.533 75 Q N 0.662 120.504 119.800 0.070 0.000 2.311 75 Q HA 0.494 4.834 4.340 -0.000 0.000 0.272 75 Q C 0.136 176.243 176.000 0.180 0.000 1.012 75 Q CA 0.153 56.022 55.803 0.111 0.000 0.891 75 Q CB 0.364 29.177 28.738 0.125 0.000 1.201 75 Q HN 0.417 nan 8.270 nan 0.000 0.391 76 K N 3.473 123.954 120.400 0.135 0.000 2.324 76 K HA 0.541 4.861 4.320 -0.000 0.000 0.253 76 K C -1.415 175.266 176.600 0.135 0.000 0.932 76 K CA -0.729 55.650 56.287 0.154 0.000 0.799 76 K CB 1.034 33.590 32.500 0.094 0.000 1.154 76 K HN 0.783 nan 8.250 nan 0.000 0.425 77 R N 1.036 121.642 120.500 0.176 0.000 2.690 77 R HA 0.256 4.596 4.340 -0.000 0.000 0.269 77 R C -1.652 174.705 176.300 0.096 0.000 1.037 77 R CA -1.100 55.059 56.100 0.099 0.000 0.877 77 R CB 1.098 31.413 30.300 0.024 0.000 1.255 77 R HN 0.512 nan 8.270 nan 0.000 0.467 78 E N 1.983 122.198 120.200 0.026 0.000 2.174 78 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 78 E C -0.642 175.930 176.600 -0.046 0.000 0.992 78 E CA -0.949 55.447 56.400 -0.007 0.000 0.803 78 E CB 1.673 31.360 29.700 -0.021 0.000 1.090 78 E HN 0.499 nan 8.360 nan 0.000 0.396 79 V N 1.055 120.915 119.914 -0.090 0.000 2.919 79 V HA 0.575 4.695 4.120 -0.000 0.000 0.316 79 V C -0.441 175.528 176.094 -0.209 0.000 1.077 79 V CA -0.935 61.269 62.300 -0.159 0.000 0.977 79 V CB 1.736 33.422 31.823 -0.228 0.000 1.039 79 V HN 0.794 nan 8.190 nan 0.000 0.441 80 E N 1.744 121.825 120.200 -0.199 0.000 2.166 80 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 80 E C -1.703 174.761 176.600 -0.227 0.000 0.941 80 E CA -0.772 55.518 56.400 -0.184 0.000 0.784 80 E CB 1.699 31.329 29.700 -0.117 0.000 1.115 80 E HN 0.656 nan 8.360 nan 0.000 0.399 81 L N 3.737 124.822 121.223 -0.230 0.000 2.330 81 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 81 L C -0.709 176.180 176.870 0.031 0.000 1.013 81 L CA -0.893 53.838 54.840 -0.182 0.000 0.816 81 L CB 1.725 43.607 42.059 -0.296 0.000 1.287 81 L HN 0.423 nan 8.230 nan 0.000 0.435 82 V N 1.538 121.506 119.914 0.090 0.000 2.789 82 V HA 0.861 4.981 4.120 -0.000 0.000 0.311 82 V C -0.227 175.826 176.094 -0.069 0.000 1.073 82 V CA -0.701 61.645 62.300 0.077 0.000 0.921 82 V CB 1.939 33.746 31.823 -0.026 0.000 1.009 82 V HN 0.942 nan 8.190 nan 0.000 0.426 83 A N 5.427 128.068 122.820 -0.297 0.000 2.445 83 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 83 A C -0.311 177.116 177.584 -0.262 0.000 1.075 83 A CA -0.062 51.574 52.037 -0.667 0.000 0.777 83 A CB -0.049 18.545 19.000 -0.677 0.000 1.013 83 A HN 0.686 nan 8.150 nan 0.000 0.493 84 F N 0.419 120.220 119.950 -0.248 0.000 2.496 84 F HA 0.415 4.942 4.527 -0.000 0.000 0.344 84 F C 1.005 176.741 175.800 -0.108 0.000 1.155 84 F CA 0.552 58.477 58.000 -0.125 0.000 1.302 84 F CB 0.741 39.680 39.000 -0.101 0.000 1.159 84 F HN 0.772 nan 8.300 nan 0.000 0.595 85 A N 1.369 124.283 122.820 0.157 0.000 3.837 85 A HA 0.842 5.162 4.320 -0.000 0.000 0.159 85 A C 0.916 178.498 177.584 -0.004 0.000 1.157 85 A CA -0.071 51.994 52.037 0.047 0.000 0.890 85 A CB -0.354 18.664 19.000 0.030 0.000 1.553 85 A HN 1.401 nan 8.150 nan 0.000 0.642 86 G N -0.808 107.958 108.800 -0.057 0.000 2.583 86 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 86 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 86 G C 0.525 175.332 174.900 -0.154 0.000 1.203 86 G CA 1.204 46.202 45.100 -0.171 0.000 0.987 86 G HN 1.118 nan 8.290 nan 0.000 0.554 87 H N 1.514 120.583 119.070 -0.002 0.000 2.548 87 H HA 0.294 4.850 4.556 -0.000 0.000 0.268 87 H C 1.290 176.616 175.328 -0.004 0.000 0.975 87 H CA 0.328 56.379 56.048 0.005 0.000 1.195 87 H CB 0.106 29.881 29.762 0.021 0.000 1.397 87 H HN 0.528 nan 8.280 nan 0.000 0.572 88 R N -0.040 120.501 120.500 0.069 0.000 3.267 88 R HA -0.143 4.197 4.340 -0.000 0.000 0.254 88 R C -0.957 175.346 176.300 0.004 0.000 0.993 88 R CA 0.301 56.418 56.100 0.029 0.000 0.670 88 R CB -1.755 28.569 30.300 0.040 0.000 1.125 88 R HN 0.326 nan 8.270 nan 0.000 0.434 89 A N 0.508 123.325 122.820 -0.004 0.000 2.311 89 A HA 0.591 4.911 4.320 -0.000 0.000 0.306 89 A C 0.040 177.532 177.584 -0.153 0.000 1.189 89 A CA -0.537 51.472 52.037 -0.047 0.000 0.791 89 A CB 1.494 20.596 19.000 0.170 0.000 1.172 89 A HN 0.082 nan 8.150 nan 0.000 0.481 90 V N 3.214 122.919 119.914 -0.348 0.000 2.350 90 V HA 0.503 4.623 4.120 -0.000 0.000 0.276 90 V C -0.906 174.940 176.094 -0.413 0.000 1.028 90 V CA 0.004 62.130 62.300 -0.289 0.000 0.860 90 V CB 0.163 31.759 31.823 -0.378 0.000 0.990 90 V HN 0.698 nan 8.190 nan 0.000 0.453 91 F N 2.867 122.858 119.950 0.069 0.000 2.540 91 F HA 0.865 5.392 4.527 -0.000 0.000 0.317 91 F C 0.778 176.523 175.800 -0.092 0.000 1.104 91 F CA 0.469 58.476 58.000 0.012 0.000 0.913 91 F CB 2.188 41.161 39.000 -0.043 0.000 1.170 91 F HN 0.836 nan 8.300 nan 0.000 0.450 92 G N 1.833 110.679 108.800 0.077 0.000 2.445 92 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 92 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 92 G C -0.149 174.701 174.900 -0.083 0.000 1.217 92 G CA -0.256 44.731 45.100 -0.188 0.000 1.002 92 G HN 0.879 nan 8.290 nan 0.000 0.574 93 F N -1.354 118.602 119.950 0.010 0.000 2.192 93 F HA -0.290 4.237 4.527 -0.000 0.000 0.317 93 F C 2.237 178.093 175.800 0.093 0.000 1.454 93 F CA 2.051 60.054 58.000 0.005 0.000 0.932 93 F CB -1.016 37.911 39.000 -0.121 0.000 4.108 93 F HN 0.561 nan 8.300 nan 0.000 0.138 94 R N 1.642 122.345 120.500 0.338 0.000 2.317 94 R HA 0.362 4.702 4.340 -0.000 0.000 0.208 94 R C 1.152 177.540 176.300 0.147 0.000 0.914 94 R CA 0.633 56.855 56.100 0.204 0.000 1.060 94 R CB 0.074 30.479 30.300 0.176 0.000 1.015 94 R HN 0.936 nan 8.270 nan 0.000 0.498 95 G N 1.678 110.577 108.800 0.165 0.000 2.176 95 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 95 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 95 G C 0.422 175.375 174.900 0.089 0.000 1.024 95 G CA 0.379 45.548 45.100 0.114 0.000 0.755 95 G HN 0.453 nan 8.290 nan 0.000 0.507 96 E N -1.356 118.909 120.200 0.108 0.000 2.299 96 E HA 0.182 4.532 4.350 -0.000 0.000 0.193 96 E C 2.409 179.037 176.600 0.047 0.000 0.998 96 E CA 1.016 57.461 56.400 0.074 0.000 0.851 96 E CB 0.354 30.104 29.700 0.083 0.000 0.795 96 E HN 0.688 nan 8.360 nan 0.000 0.492 97 V N -0.832 119.100 119.914 0.030 0.000 2.840 97 V HA 0.023 4.143 4.120 -0.000 0.000 0.234 97 V C 0.257 176.266 176.094 -0.142 0.000 1.159 97 V CA 0.140 62.410 62.300 -0.051 0.000 1.194 97 V CB 0.377 32.154 31.823 -0.077 0.000 0.971 97 V HN 0.174 nan 8.190 nan 0.000 0.494 98 M N 1.145 120.613 119.600 -0.219 0.000 2.212 98 M HA -0.091 4.389 4.480 -0.000 0.000 0.193 98 M C 0.316 176.235 176.300 -0.635 0.000 0.493 98 M CA 1.357 56.442 55.300 -0.358 0.000 0.427 98 M CB -2.815 29.770 32.600 -0.025 0.000 1.120 98 M HN 1.000 nan 8.290 nan 0.000 0.929 99 G N -0.525 107.685 108.800 -0.982 0.000 2.317 99 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 99 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 99 G C -3.346 171.295 174.900 -0.430 0.000 1.287 99 G CA -0.837 43.870 45.100 -0.655 0.000 0.850 99 G HN 0.115 nan 8.290 nan 0.000 0.515 100 P HA 0.552 nan 4.420 nan 0.000 0.268 100 P C -0.262 176.989 177.300 -0.082 0.000 1.205 100 P CA 0.506 63.551 63.100 -0.092 0.000 0.771 100 P CB 1.755 33.439 31.700 -0.027 0.000 0.858 101 L N 0.000 121.190 121.223 -0.056 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 101 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502