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 3bpd_1_M DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1 L N 5.198 126.425 121.223 0.006 0.000 2.600 1 L HA 0.393 4.733 4.340 0.000 0.000 0.278 1 L C 0.588 177.462 176.870 0.007 0.000 1.139 1 L CA 0.275 55.119 54.840 0.007 0.000 0.933 1 L CB -0.564 41.499 42.059 0.007 0.000 1.266 1 L HN 0.762 nan 8.230 nan 0.000 0.471 2 K N 2.779 123.185 120.400 0.009 0.000 2.571 2 K HA 0.770 5.090 4.320 0.000 0.000 0.289 2 K C -0.077 176.530 176.600 0.012 0.000 1.028 2 K CA 0.131 56.424 56.287 0.009 0.000 0.895 2 K CB 1.419 33.924 32.500 0.008 0.000 1.534 2 K HN 0.491 nan 8.250 nan 0.000 0.421 3 G N 0.285 109.093 108.800 0.012 0.000 2.542 3 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 3 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 3 G C -0.972 173.939 174.900 0.018 0.000 1.286 3 G CA -0.206 44.903 45.100 0.015 0.000 0.904 3 G HN 0.577 nan 8.290 nan 0.000 0.577 4 L N 1.632 122.870 121.223 0.026 0.000 2.418 4 L HA 0.334 4.674 4.340 0.000 0.000 0.274 4 L C 1.884 178.773 176.870 0.031 0.000 1.135 4 L CA -0.488 54.371 54.840 0.032 0.000 0.870 4 L CB 0.793 42.882 42.059 0.051 0.000 1.154 4 L HN 0.567 nan 8.230 nan 0.000 0.462 5 R N 2.456 122.971 120.500 0.026 0.000 2.195 5 R HA 0.246 4.586 4.340 0.000 0.000 0.197 5 R C 0.454 176.770 176.300 0.027 0.000 0.990 5 R CA 0.215 56.329 56.100 0.024 0.000 1.048 5 R CB 0.453 30.763 30.300 0.017 0.000 0.997 5 R HN 0.531 nan 8.270 nan 0.000 0.502 6 R N 0.330 120.848 120.500 0.031 0.000 2.535 6 R HA 0.450 4.790 4.340 0.000 0.000 0.274 6 R C -1.698 174.628 176.300 0.043 0.000 1.090 6 R CA -0.395 55.725 56.100 0.034 0.000 0.930 6 R CB 1.397 31.711 30.300 0.024 0.000 1.223 6 R HN -0.073 nan 8.270 nan 0.000 0.441 7 L N 3.944 125.200 121.223 0.056 0.000 2.385 7 L HA 0.584 4.924 4.340 0.000 0.000 0.273 7 L C -0.820 176.089 176.870 0.065 0.000 0.990 7 L CA -1.179 53.705 54.840 0.073 0.000 0.821 7 L CB 2.373 44.505 42.059 0.121 0.000 1.279 7 L HN 0.290 nan 8.230 nan 0.000 0.412 8 V N 4.662 124.612 119.914 0.059 0.000 2.370 8 V HA 0.473 4.593 4.120 0.000 0.000 0.283 8 V C -0.154 175.981 176.094 0.068 0.000 1.023 8 V CA -0.374 61.957 62.300 0.052 0.000 0.857 8 V CB 1.724 33.568 31.823 0.035 0.000 0.985 8 V HN 0.484 nan 8.190 nan 0.000 0.443 9 L N 3.818 125.082 121.223 0.068 0.000 2.341 9 L HA 0.562 4.902 4.340 0.000 0.000 0.278 9 L C -0.435 176.466 176.870 0.051 0.000 1.005 9 L CA -0.614 54.272 54.840 0.076 0.000 0.818 9 L CB 1.985 44.094 42.059 0.083 0.000 1.259 9 L HN 0.494 nan 8.230 nan 0.000 0.418 10 D N 3.193 123.628 120.400 0.060 0.000 2.393 10 D HA 0.317 4.958 4.640 0.000 0.000 0.232 10 D C -0.908 175.389 176.300 -0.005 0.000 1.192 10 D CA -0.052 53.973 54.000 0.042 0.000 0.882 10 D CB 1.069 41.919 40.800 0.083 0.000 1.038 10 D HN 0.080 nan 8.370 nan 0.000 0.499 11 V N 4.549 124.417 119.914 -0.077 0.000 2.513 11 V HA 0.389 4.509 4.120 0.000 0.000 0.299 11 V C -0.179 175.746 176.094 -0.282 0.000 1.035 11 V CA -1.016 61.186 62.300 -0.165 0.000 0.889 11 V CB 1.684 33.437 31.823 -0.118 0.000 0.988 11 V HN 0.451 nan 8.190 nan 0.000 0.440 12 L N 6.295 127.261 121.223 -0.428 0.000 2.307 12 L HA 0.746 5.086 4.340 0.000 0.000 0.284 12 L C -0.340 176.389 176.870 -0.235 0.000 1.023 12 L CA 0.014 54.616 54.840 -0.397 0.000 0.810 12 L CB 1.145 42.814 42.059 -0.649 0.000 1.231 12 L HN 0.825 nan 8.230 nan 0.000 0.423 13 K N 4.921 125.208 120.400 -0.189 0.000 2.512 13 K HA 0.738 5.058 4.320 0.000 0.000 0.263 13 K C -3.092 173.453 176.600 -0.091 0.000 0.966 13 K CA -1.825 54.379 56.287 -0.139 0.000 0.851 13 K CB 1.941 34.269 32.500 -0.287 0.000 1.395 13 K HN 0.262 nan 8.250 nan 0.000 0.440 14 P HA 0.087 nan 4.420 nan 0.000 0.277 14 P C -0.023 177.278 177.300 0.001 0.000 1.276 14 P CA -0.171 62.880 63.100 -0.080 0.000 0.788 14 P CB 0.477 32.151 31.700 -0.044 0.000 1.114 15 H N -1.766 117.293 119.070 -0.018 0.000 2.387 15 H HA -0.021 4.535 4.556 0.000 0.000 0.299 15 H C 0.500 175.832 175.328 0.007 0.000 1.090 15 H CA 0.677 56.714 56.048 -0.019 0.000 1.332 15 H CB 0.321 30.075 29.762 -0.014 0.000 1.386 15 H HN 0.367 nan 8.280 nan 0.000 0.516 16 E N 1.161 121.449 120.200 0.147 0.000 2.179 16 E HA 0.250 4.600 4.350 0.000 0.000 0.275 16 E C -2.293 174.398 176.600 0.152 0.000 0.945 16 E CA -2.137 54.337 56.400 0.124 0.000 0.792 16 E CB 1.561 31.313 29.700 0.088 0.000 1.125 16 E HN 0.166 nan 8.360 nan 0.000 0.397 17 P HA 0.168 nan 4.420 nan 0.000 0.276 17 P C -0.518 176.917 177.300 0.226 0.000 1.244 17 P CA -0.462 62.751 63.100 0.188 0.000 0.801 17 P CB 0.752 32.542 31.700 0.150 0.000 1.006 18 K N -0.068 120.417 120.400 0.143 0.000 2.380 18 K HA 0.041 4.361 4.320 0.000 0.000 0.267 18 K C 1.539 178.236 176.600 0.162 0.000 0.990 18 K CA 0.525 56.872 56.287 0.101 0.000 0.946 18 K CB -0.096 32.438 32.500 0.056 0.000 0.937 18 K HN 0.530 nan 8.250 nan 0.000 0.491 19 T N -1.074 113.521 114.554 0.067 0.000 2.849 19 T HA -0.180 4.170 4.350 0.000 0.000 0.270 19 T C 1.772 176.560 174.700 0.148 0.000 1.066 19 T CA 1.542 63.684 62.100 0.070 0.000 1.130 19 T CB -0.690 68.146 68.868 -0.055 0.000 0.864 19 T HN 0.693 nan 8.240 nan 0.000 0.481 20 I N -0.057 120.571 120.570 0.097 0.000 2.361 20 I HA -0.077 4.093 4.170 0.000 0.000 0.251 20 I C 2.288 178.463 176.117 0.097 0.000 1.133 20 I CA 0.909 62.256 61.300 0.078 0.000 1.413 20 I CB -0.951 37.075 38.000 0.045 0.000 1.073 20 I HN 0.069 nan 8.210 nan 0.000 0.424 21 V N 1.220 121.207 119.914 0.121 0.000 2.343 21 V HA -0.254 3.866 4.120 0.000 0.000 0.247 21 V C 2.465 178.587 176.094 0.047 0.000 1.051 21 V CA 2.059 64.398 62.300 0.065 0.000 1.036 21 V CB -0.948 30.899 31.823 0.039 0.000 0.654 21 V HN 0.317 nan 8.190 nan 0.000 0.451 22 F N 0.982 120.927 119.950 -0.009 0.000 2.069 22 F HA -0.187 4.340 4.527 0.000 0.000 0.298 22 F C 2.497 178.291 175.800 -0.009 0.000 1.113 22 F CA 1.712 59.705 58.000 -0.011 0.000 1.214 22 F CB -1.062 37.931 39.000 -0.012 0.000 0.978 22 F HN 0.091 nan 8.300 nan 0.000 0.474 23 A N -0.178 122.760 122.820 0.195 0.000 1.978 23 A HA -0.137 4.183 4.320 0.000 0.000 0.220 23 A C 2.253 179.870 177.584 0.055 0.000 1.170 23 A CA 1.463 53.563 52.037 0.105 0.000 0.636 23 A CB -1.024 18.025 19.000 0.082 0.000 0.810 23 A HN 0.408 nan 8.150 nan 0.000 0.448 24 L N -1.029 120.217 121.223 0.040 0.000 2.007 24 L HA -0.132 4.208 4.340 0.000 0.000 0.205 24 L C 2.663 179.526 176.870 -0.010 0.000 1.073 24 L CA 1.372 56.218 54.840 0.011 0.000 0.744 24 L CB -0.420 41.641 42.059 0.004 0.000 0.898 24 L HN 0.218 nan 8.230 nan 0.000 0.435 25 K N 0.342 120.719 120.400 -0.038 0.000 2.103 25 K HA -0.158 4.162 4.320 0.000 0.000 0.207 25 K C 2.103 178.676 176.600 -0.044 0.000 1.048 25 K CA 1.450 57.699 56.287 -0.064 0.000 0.930 25 K CB -0.354 32.066 32.500 -0.133 0.000 0.716 25 K HN 0.273 nan 8.250 nan 0.000 0.444 26 L N 0.818 122.028 121.223 -0.022 0.000 2.056 26 L HA -0.176 4.164 4.340 0.000 0.000 0.207 26 L C 2.505 179.377 176.870 0.002 0.000 1.078 26 L CA 1.514 56.352 54.840 -0.003 0.000 0.749 26 L CB -0.493 41.585 42.059 0.031 0.000 0.901 26 L HN 0.223 nan 8.230 nan 0.000 0.433 27 S N -0.835 114.870 115.700 0.008 0.000 2.423 27 S HA -0.189 4.281 4.470 0.000 0.000 0.231 27 S C 1.556 176.157 174.600 0.001 0.000 1.014 27 S CA 0.903 59.109 58.200 0.009 0.000 0.965 27 S CB -0.338 62.869 63.200 0.013 0.000 0.785 27 S HN 0.451 nan 8.310 nan 0.000 0.495 28 E N 0.652 120.848 120.200 -0.007 0.000 2.511 28 E HA 0.234 4.584 4.350 0.000 0.000 0.196 28 E C -0.105 176.487 176.600 -0.012 0.000 1.066 28 E CA -0.147 56.246 56.400 -0.011 0.000 0.871 28 E CB -0.112 29.578 29.700 -0.017 0.000 0.863 28 E HN 0.575 nan 8.360 nan 0.000 0.520 29 L N 1.517 122.733 121.223 -0.011 0.000 2.418 29 L HA 0.145 4.485 4.340 0.000 0.000 0.265 29 L C 0.615 177.482 176.870 -0.005 0.000 1.143 29 L CA -0.286 54.547 54.840 -0.011 0.000 0.809 29 L CB 0.744 42.796 42.059 -0.012 0.000 1.124 29 L HN 0.018 nan 8.230 nan 0.000 0.456 30 E N 2.125 122.322 120.200 -0.005 0.000 2.373 30 E HA 0.035 4.385 4.350 0.000 0.000 0.267 30 E C 0.021 176.622 176.600 0.003 0.000 1.032 30 E CA -0.165 56.235 56.400 -0.001 0.000 0.889 30 E CB 0.305 30.004 29.700 -0.001 0.000 0.984 30 E HN 0.524 nan 8.360 nan 0.000 0.425 31 N N 0.135 118.838 118.700 0.005 0.000 2.800 31 N HA -0.167 4.573 4.740 0.000 0.000 0.250 31 N C -1.163 174.353 175.510 0.011 0.000 1.078 31 N CA 0.481 53.535 53.050 0.008 0.000 0.804 31 N CB -0.705 37.788 38.487 0.010 0.000 1.135 31 N HN 0.140 nan 8.380 nan 0.000 0.565 32 V N 1.579 121.498 119.914 0.009 0.000 2.293 32 V HA 0.135 4.255 4.120 0.000 0.000 0.275 32 V C 0.935 177.036 176.094 0.011 0.000 1.021 32 V CA -0.472 61.835 62.300 0.012 0.000 0.815 32 V CB 1.697 33.526 31.823 0.010 0.000 1.025 32 V HN 0.021 nan 8.190 nan 0.000 0.448 33 D N 3.711 124.119 120.400 0.012 0.000 2.097 33 D HA 0.044 4.684 4.640 0.000 0.000 0.195 33 D C 0.986 177.293 176.300 0.012 0.000 0.989 33 D CA 1.701 55.708 54.000 0.011 0.000 0.827 33 D CB 0.374 41.181 40.800 0.011 0.000 0.966 33 D HN 0.684 nan 8.370 nan 0.000 0.456 34 G N -1.414 107.395 108.800 0.016 0.000 2.646 34 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 34 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 34 G C -1.829 173.085 174.900 0.023 0.000 1.445 34 G CA -0.479 44.632 45.100 0.018 0.000 0.814 34 G HN -0.036 nan 8.290 nan 0.000 0.495 35 V N 1.472 121.402 119.914 0.027 0.000 2.623 35 V HA 0.527 4.647 4.120 0.000 0.000 0.304 35 V C -0.864 175.253 176.094 0.038 0.000 1.054 35 V CA -1.137 61.184 62.300 0.035 0.000 0.882 35 V CB 1.931 33.779 31.823 0.042 0.000 1.002 35 V HN 0.755 nan 8.190 nan 0.000 0.424 36 N N 5.091 123.815 118.700 0.040 0.000 2.417 36 N HA 0.525 5.265 4.740 0.000 0.000 0.274 36 N C -1.318 174.226 175.510 0.056 0.000 0.987 36 N CA -0.352 52.724 53.050 0.045 0.000 0.912 36 N CB 1.628 40.138 38.487 0.037 0.000 1.177 36 N HN 0.658 nan 8.380 nan 0.000 0.490 37 I N 3.355 123.961 120.570 0.060 0.000 2.390 37 I HA 0.124 4.294 4.170 0.000 0.000 0.283 37 I C -0.449 175.709 176.117 0.069 0.000 1.016 37 I CA -0.770 60.561 61.300 0.053 0.000 1.151 37 I CB 0.843 38.860 38.000 0.028 0.000 1.293 37 I HN 0.534 nan 8.210 nan 0.000 0.458 38 H N 6.297 125.356 119.070 -0.018 0.000 2.473 38 H HA 0.443 4.999 4.556 0.000 0.000 0.327 38 H C -1.021 174.287 175.328 -0.032 0.000 1.105 38 H CA -0.544 55.492 56.048 -0.020 0.000 1.280 38 H CB 1.520 31.275 29.762 -0.012 0.000 1.450 38 H HN 0.450 nan 8.280 nan 0.000 0.492 39 L N 4.420 125.292 121.223 -0.586 0.000 2.281 39 L HA 0.234 4.574 4.340 0.000 0.000 0.285 39 L C 0.431 177.010 176.870 -0.486 0.000 1.074 39 L CA 0.679 55.270 54.840 -0.415 0.000 0.817 39 L CB 0.836 42.721 42.059 -0.290 0.000 1.168 39 L HN 0.807 nan 8.230 nan 0.000 0.434 40 S N 3.213 118.791 115.700 -0.204 0.000 2.371 40 S HA 0.164 4.634 4.470 0.000 0.000 0.219 40 S C 0.244 174.806 174.600 -0.064 0.000 1.040 40 S CA 0.376 58.531 58.200 -0.076 0.000 0.958 40 S CB 0.047 63.252 63.200 0.007 0.000 0.860 40 S HN 0.754 nan 8.310 nan 0.000 0.487 41 E N -0.432 119.731 120.200 -0.062 0.000 2.380 41 E HA 0.396 4.746 4.350 0.000 0.000 0.281 41 E C -1.961 174.620 176.600 -0.031 0.000 0.999 41 E CA -0.392 55.984 56.400 -0.039 0.000 0.800 41 E CB 1.229 30.922 29.700 -0.011 0.000 1.228 41 E HN 0.117 nan 8.360 nan 0.000 0.436 42 I N 2.826 123.383 120.570 -0.023 0.000 2.412 42 I HA 0.393 4.563 4.170 0.000 0.000 0.296 42 I C -0.350 175.796 176.117 0.048 0.000 0.987 42 I CA -0.670 60.633 61.300 0.005 0.000 1.180 42 I CB 1.485 39.452 38.000 -0.055 0.000 1.340 42 I HN 0.397 nan 8.210 nan 0.000 0.455 43 D N 3.556 124.030 120.400 0.124 0.000 2.423 43 D HA 0.157 4.797 4.640 0.000 0.000 0.235 43 D C 0.582 176.985 176.300 0.171 0.000 1.011 43 D CA -0.407 53.653 54.000 0.099 0.000 0.963 43 D CB 1.778 42.608 40.800 0.050 0.000 1.349 43 D HN 0.559 nan 8.370 nan 0.000 0.508 44 Q N 0.113 119.973 119.800 0.098 0.000 2.197 44 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 44 Q C 1.015 177.075 176.000 0.101 0.000 0.993 44 Q CA 2.046 57.915 55.803 0.110 0.000 0.883 44 Q CB -0.138 28.628 28.738 0.046 0.000 0.916 44 Q HN 0.327 nan 8.270 nan 0.000 0.418 45 A N 0.184 122.949 122.820 -0.092 0.000 2.498 45 A HA 0.243 4.563 4.320 0.000 0.000 0.238 45 A C 0.590 177.755 177.584 -0.698 0.000 1.225 45 A CA 0.437 52.235 52.037 -0.399 0.000 0.978 45 A CB 0.870 19.756 19.000 -0.191 0.000 1.142 45 A HN 0.471 nan 8.150 nan 0.000 0.552 46 T N -2.913 111.419 114.554 -0.369 0.000 2.841 46 T HA 0.703 5.054 4.350 0.000 0.000 0.296 46 T C -1.166 173.584 174.700 0.084 0.000 1.166 46 T CA -0.726 61.261 62.100 -0.187 0.000 1.007 46 T CB 1.894 70.701 68.868 -0.102 0.000 1.253 46 T HN 0.134 nan 8.240 nan 0.000 0.511 47 E N 0.541 120.770 120.200 0.047 0.000 2.317 47 E HA 0.477 4.827 4.350 0.000 0.000 0.270 47 E C -1.266 175.292 176.600 -0.069 0.000 0.885 47 E CA -1.026 55.384 56.400 0.017 0.000 0.760 47 E CB 1.972 31.667 29.700 -0.008 0.000 1.227 47 E HN 0.579 nan 8.360 nan 0.000 0.434 48 N N 3.205 121.864 118.700 -0.069 0.000 2.446 48 N HA 0.343 5.083 4.740 0.000 0.000 0.265 48 N C -1.144 174.310 175.510 -0.092 0.000 0.975 48 N CA -0.480 52.518 53.050 -0.087 0.000 0.928 48 N CB 0.581 39.045 38.487 -0.039 0.000 1.160 48 N HN 0.566 nan 8.380 nan 0.000 0.495 49 I N -0.906 119.593 120.570 -0.118 0.000 2.910 49 I HA 0.599 4.769 4.170 0.000 0.000 0.310 49 I C -0.388 175.704 176.117 -0.042 0.000 1.043 49 I CA -1.013 60.228 61.300 -0.099 0.000 1.053 49 I CB 2.136 40.044 38.000 -0.153 0.000 1.242 49 I HN 0.208 nan 8.210 nan 0.000 0.452 50 K N 4.720 125.131 120.400 0.019 0.000 2.449 50 K HA 0.562 4.882 4.320 0.000 0.000 0.257 50 K C -1.357 175.275 176.600 0.054 0.000 0.989 50 K CA -0.549 55.772 56.287 0.057 0.000 0.916 50 K CB 1.182 33.753 32.500 0.119 0.000 1.136 50 K HN 0.647 nan 8.250 nan 0.000 0.439 51 I N 3.605 124.196 120.570 0.036 0.000 2.304 51 I HA 0.141 4.311 4.170 0.000 0.000 0.291 51 I C -0.136 176.011 176.117 0.049 0.000 1.018 51 I CA -0.439 60.887 61.300 0.043 0.000 1.260 51 I CB 1.709 39.736 38.000 0.044 0.000 1.390 51 I HN 0.428 nan 8.210 nan 0.000 0.475 52 T N 7.516 122.098 114.554 0.047 0.000 2.801 52 T HA 0.526 4.876 4.350 0.000 0.000 0.306 52 T C 0.032 174.756 174.700 0.040 0.000 1.020 52 T CA -0.303 61.821 62.100 0.040 0.000 0.948 52 T CB 0.321 69.206 68.868 0.029 0.000 0.962 52 T HN 0.278 nan 8.240 nan 0.000 0.465 53 I N 4.111 124.707 120.570 0.044 0.000 2.354 53 I HA 0.461 4.632 4.170 0.000 0.000 0.292 53 I C -0.558 175.580 176.117 0.035 0.000 0.989 53 I CA -1.044 60.280 61.300 0.040 0.000 1.188 53 I CB 1.495 39.521 38.000 0.044 0.000 1.342 53 I HN 0.321 nan 8.210 nan 0.000 0.457 54 L N 6.044 127.285 121.223 0.029 0.000 2.334 54 L HA 0.976 5.316 4.340 0.000 0.000 0.276 54 L C -0.002 176.881 176.870 0.022 0.000 1.014 54 L CA 0.342 55.197 54.840 0.024 0.000 0.815 54 L CB 1.669 43.739 42.059 0.019 0.000 1.268 54 L HN 0.791 nan 8.230 nan 0.000 0.428 55 G N 3.046 111.859 108.800 0.021 0.000 2.348 55 G HA2 0.139 4.099 3.960 0.000 0.000 0.296 55 G HA3 0.139 4.099 3.960 0.000 0.000 0.296 55 G C -1.952 172.959 174.900 0.018 0.000 1.258 55 G CA -0.796 44.315 45.100 0.019 0.000 0.868 55 G HN 0.740 nan 8.290 nan 0.000 0.488 56 N N 0.035 118.745 118.700 0.017 0.000 2.372 56 N HA 0.362 5.103 4.740 0.000 0.000 0.285 56 N C -0.006 175.515 175.510 0.018 0.000 1.008 56 N CA -0.366 52.694 53.050 0.016 0.000 0.880 56 N CB 1.112 39.606 38.487 0.012 0.000 1.239 56 N HN 0.692 nan 8.380 nan 0.000 0.484 57 N N 2.723 121.435 118.700 0.020 0.000 2.650 57 N HA -0.197 4.543 4.740 0.000 0.000 0.272 57 N C -1.251 174.276 175.510 0.029 0.000 1.058 57 N CA 0.437 53.501 53.050 0.023 0.000 0.765 57 N CB -0.776 37.722 38.487 0.018 0.000 0.902 57 N HN 0.492 nan 8.380 nan 0.000 0.551 58 L N 0.337 121.583 121.223 0.038 0.000 2.453 58 L HA 0.223 4.563 4.340 0.000 0.000 0.261 58 L C 0.838 177.744 176.870 0.060 0.000 1.179 58 L CA -0.306 54.562 54.840 0.045 0.000 0.813 58 L CB 0.451 42.543 42.059 0.055 0.000 1.110 58 L HN 0.357 nan 8.230 nan 0.000 0.466 59 D N 0.127 120.559 120.400 0.053 0.000 2.485 59 D HA 0.052 4.692 4.640 0.000 0.000 0.229 59 D C 0.614 176.959 176.300 0.074 0.000 1.101 59 D CA -0.440 53.598 54.000 0.063 0.000 0.906 59 D CB 0.406 41.226 40.800 0.032 0.000 1.019 59 D HN 0.393 nan 8.370 nan 0.000 0.516 60 Y N 3.589 123.896 120.300 0.013 0.000 2.096 60 Y HA -0.319 4.231 4.550 0.000 0.000 0.278 60 Y C 1.654 177.564 175.900 0.017 0.000 1.192 60 Y CA 2.046 60.156 58.100 0.016 0.000 1.143 60 Y CB 0.274 38.743 38.460 0.016 0.000 0.963 60 Y HN 0.383 nan 8.280 nan 0.000 0.505 61 E N 0.103 120.320 120.200 0.029 0.000 2.085 61 E HA -0.295 4.055 4.350 0.000 0.000 0.194 61 E C 2.204 178.743 176.600 -0.102 0.000 0.994 61 E CA 1.626 57.998 56.400 -0.045 0.000 0.801 61 E CB -0.561 29.165 29.700 0.044 0.000 0.743 61 E HN 0.733 nan 8.360 nan 0.000 0.453 62 Q N 0.323 120.084 119.800 -0.065 0.000 2.079 62 Q HA -0.102 4.239 4.340 0.000 0.000 0.200 62 Q C 2.350 178.293 176.000 -0.095 0.000 0.974 62 Q CA 0.904 56.670 55.803 -0.062 0.000 0.840 62 Q CB -0.044 28.674 28.738 -0.032 0.000 0.898 62 Q HN 0.251 nan 8.270 nan 0.000 0.430 63 I N 0.807 121.303 120.570 -0.124 0.000 2.179 63 I HA -0.292 3.878 4.170 0.000 0.000 0.242 63 I C 2.612 178.619 176.117 -0.183 0.000 1.088 63 I CA 1.373 62.594 61.300 -0.132 0.000 1.357 63 I CB -0.314 37.612 38.000 -0.123 0.000 1.051 63 I HN 0.226 nan 8.210 nan 0.000 0.409 64 K N 1.062 121.262 120.400 -0.333 0.000 2.147 64 K HA -0.159 4.161 4.320 0.000 0.000 0.205 64 K C 2.058 178.570 176.600 -0.147 0.000 1.049 64 K CA 1.525 57.626 56.287 -0.309 0.000 0.936 64 K CB -0.280 31.924 32.500 -0.493 0.000 0.722 64 K HN 0.401 nan 8.250 nan 0.000 0.446 65 G N 0.387 109.112 108.800 -0.124 0.000 2.402 65 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 65 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 65 G C 1.456 176.311 174.900 -0.076 0.000 1.162 65 G CA 0.796 45.850 45.100 -0.077 0.000 0.777 65 G HN 0.178 nan 8.290 nan 0.000 0.539 66 V N 1.501 121.363 119.914 -0.087 0.000 2.255 66 V HA -0.203 3.917 4.120 0.000 0.000 0.247 66 V C 2.804 178.826 176.094 -0.120 0.000 1.051 66 V CA 1.741 63.977 62.300 -0.106 0.000 1.018 66 V CB -0.534 31.230 31.823 -0.098 0.000 0.641 66 V HN 0.390 nan 8.190 nan 0.000 0.445 67 I N -0.132 120.409 120.570 -0.048 0.000 2.163 67 I HA -0.281 3.889 4.170 0.000 0.000 0.243 67 I C 2.606 178.768 176.117 0.075 0.000 1.085 67 I CA 1.920 63.267 61.300 0.077 0.000 1.347 67 I CB -0.524 37.549 38.000 0.122 0.000 1.044 67 I HN 0.396 nan 8.210 nan 0.000 0.408 68 E N 0.543 120.753 120.200 0.017 0.000 2.106 68 E HA -0.135 4.215 4.350 0.000 0.000 0.192 68 E C 0.549 177.150 176.600 0.000 0.000 0.984 68 E CA 0.587 57.000 56.400 0.022 0.000 0.806 68 E CB -0.008 29.695 29.700 0.006 0.000 0.750 68 E HN 0.454 nan 8.360 nan 0.000 0.458 72 G N -0.402 108.529 108.800 0.220 0.000 2.462 72 G HA2 0.655 4.615 3.960 0.000 0.000 0.319 72 G HA3 0.655 4.615 3.960 0.000 0.000 0.319 72 G C -1.006 173.939 174.900 0.075 0.000 1.171 72 G CA -0.697 44.505 45.100 0.171 0.000 0.920 72 G HN 0.689 nan 8.290 nan 0.000 0.499 73 V N 0.912 120.831 119.914 0.008 0.000 2.808 73 V HA 0.333 4.453 4.120 0.000 0.000 0.308 73 V C -0.399 175.694 176.094 -0.002 0.000 1.099 73 V CA -0.566 61.749 62.300 0.025 0.000 0.920 73 V CB 1.972 33.826 31.823 0.052 0.000 1.014 73 V HN 0.661 nan 8.190 nan 0.000 0.425 74 I N 3.678 124.294 120.570 0.076 0.000 2.312 74 I HA 0.339 4.509 4.170 0.000 0.000 0.291 74 I C 1.095 177.342 176.117 0.216 0.000 1.031 74 I CA -0.170 61.192 61.300 0.102 0.000 1.293 74 I CB 0.749 38.827 38.000 0.129 0.000 1.403 74 I HN 0.778 nan 8.210 nan 0.000 0.484 75 H N 3.447 122.544 119.070 0.045 0.000 2.465 75 H HA 0.065 4.621 4.556 0.000 0.000 0.289 75 H C 0.602 175.955 175.328 0.042 0.000 1.022 75 H CA 0.217 56.287 56.048 0.036 0.000 1.340 75 H CB 0.670 30.446 29.762 0.023 0.000 1.437 75 H HN 0.667 nan 8.280 nan 0.000 0.539 76 S N -0.286 115.522 115.700 0.180 0.000 2.565 76 S HA 0.262 4.732 4.470 0.000 0.000 0.274 76 S C -1.322 173.340 174.600 0.104 0.000 1.144 76 S CA -1.038 57.232 58.200 0.115 0.000 0.849 76 S CB 1.756 65.008 63.200 0.087 0.000 1.103 76 S HN -0.093 nan 8.310 nan 0.000 0.455 77 V N 3.228 123.189 119.914 0.079 0.000 2.318 77 V HA 0.352 4.473 4.120 0.000 0.000 0.271 77 V C -0.125 175.994 176.094 0.041 0.000 1.030 77 V CA -0.378 61.965 62.300 0.072 0.000 0.844 77 V CB 0.944 32.786 31.823 0.033 0.000 1.015 77 V HN 0.966 nan 8.190 nan 0.000 0.460 78 D N 2.702 123.129 120.400 0.045 0.000 2.213 78 D HA 0.067 4.707 4.640 0.000 0.000 0.205 78 D C 0.772 177.084 176.300 0.020 0.000 0.961 78 D CA 0.862 54.880 54.000 0.030 0.000 0.853 78 D CB 0.770 41.589 40.800 0.031 0.000 0.967 78 D HN 0.652 nan 8.370 nan 0.000 0.496 79 E N -0.134 120.080 120.200 0.023 0.000 2.352 79 E HA 0.428 4.778 4.350 0.000 0.000 0.280 79 E C -1.844 174.768 176.600 0.020 0.000 0.930 79 E CA -0.509 55.900 56.400 0.016 0.000 0.765 79 E CB 2.534 32.242 29.700 0.013 0.000 1.219 79 E HN -0.292 nan 8.360 nan 0.000 0.434 80 V N 2.874 122.795 119.914 0.011 0.000 2.760 80 V HA 0.494 4.614 4.120 0.000 0.000 0.309 80 V C -0.708 175.391 176.094 0.009 0.000 1.077 80 V CA -0.785 61.522 62.300 0.012 0.000 0.910 80 V CB 1.958 33.778 31.823 -0.005 0.000 1.008 80 V HN 0.488 nan 8.190 nan 0.000 0.424 81 V N 2.741 122.663 119.914 0.014 0.000 2.735 81 V HA 0.985 5.105 4.120 0.000 0.000 0.310 81 V C -0.054 176.047 176.094 0.012 0.000 1.061 81 V CA -0.268 62.038 62.300 0.010 0.000 0.913 81 V CB 1.921 33.751 31.823 0.011 0.000 1.005 81 V HN 1.161 nan 8.190 nan 0.000 0.428 82 A N 2.676 125.501 122.820 0.008 0.000 2.547 82 A HA 1.021 5.341 4.320 0.000 0.000 0.297 82 A C -0.162 177.426 177.584 0.006 0.000 1.056 82 A CA 0.109 52.151 52.037 0.008 0.000 0.688 82 A CB 1.873 20.876 19.000 0.006 0.000 1.282 82 A HN 2.139 nan 8.150 nan 0.000 0.400 83 G N 0.628 109.432 108.800 0.007 0.000 2.315 83 G HA2 0.162 4.122 3.960 0.000 0.000 0.296 83 G HA3 0.162 4.122 3.960 0.000 0.000 0.296 83 G C 0.013 174.916 174.900 0.006 0.000 1.289 83 G CA -0.019 45.084 45.100 0.005 0.000 0.996 83 G HN 0.888 nan 8.290 nan 0.000 0.487 84 K N -0.607 119.796 120.400 0.005 0.000 2.305 84 K HA 0.279 4.599 4.320 0.000 0.000 0.199 84 K C 1.077 177.680 176.600 0.005 0.000 1.047 84 K CA 1.441 57.731 56.287 0.005 0.000 0.976 84 K CB 0.253 32.755 32.500 0.004 0.000 0.765 84 K HN 0.703 nan 8.250 nan 0.000 0.474 85 I N -1.840 118.732 120.570 0.004 0.000 2.545 85 I HA 0.346 4.516 4.170 0.000 0.000 0.292 85 I C -0.606 175.514 176.117 0.004 0.000 1.040 85 I CA -1.278 60.024 61.300 0.004 0.000 1.068 85 I CB 1.420 39.422 38.000 0.003 0.000 1.251 85 I HN -0.264 nan 8.210 nan 0.000 0.424 86 I N 6.410 126.983 120.570 0.005 0.000 2.505 86 I HA 0.128 4.298 4.170 0.000 0.000 0.287 86 I C 0.016 176.135 176.117 0.003 0.000 1.104 86 I CA 0.004 61.307 61.300 0.005 0.000 1.387 86 I CB 0.689 38.692 38.000 0.006 0.000 1.404 86 I HN 0.399 nan 8.210 nan 0.000 0.528 87 V N 7.362 127.277 119.914 0.003 0.000 2.347 87 V HA 0.248 4.368 4.120 0.000 0.000 0.280 87 V C 0.426 176.520 176.094 0.001 0.000 1.021 87 V CA -0.845 61.456 62.300 0.002 0.000 0.847 87 V CB 1.476 33.299 31.823 0.001 0.000 0.990 87 V HN 0.570 nan 8.190 nan 0.000 0.444 88 E N 2.546 122.746 120.200 0.000 0.000 2.313 88 E HA 0.314 4.664 4.350 0.000 0.000 0.272 88 E C 0.290 176.889 176.600 -0.002 0.000 1.038 88 E CA -0.128 56.271 56.400 -0.001 0.000 0.863 88 E CB 1.671 31.370 29.700 -0.002 0.000 1.060 88 E HN 0.766 nan 8.360 nan 0.000 0.402 89 S N 0.581 116.279 115.700 -0.002 0.000 2.579 89 S HA 0.272 4.742 4.470 0.000 0.000 0.275 89 S C 0.621 175.220 174.600 -0.003 0.000 1.345 89 S CA -0.872 57.327 58.200 -0.002 0.000 1.031 89 S CB 0.758 63.956 63.200 -0.002 0.000 0.892 89 S HN 0.236 nan 8.310 nan 0.000 0.529 90 V N 0.000 119.912 119.914 -0.003 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 90 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556