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 3k7r_1_C DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.589 177.584 0.009 0.000 0.000 2 A CA 0.000 52.041 52.037 0.006 0.000 0.000 2 A CB 0.000 19.003 19.000 0.005 0.000 0.000 3 E N 1.118 121.325 120.200 0.012 0.000 2.316 3 E HA 0.443 4.793 4.350 0.000 0.000 0.275 3 E C -0.812 175.794 176.600 0.011 0.000 1.029 3 E CA -0.020 56.388 56.400 0.013 0.000 0.871 3 E CB 1.166 30.876 29.700 0.016 0.000 1.022 3 E HN 0.533 nan 8.360 nan 0.000 0.418 4 I N 2.819 123.397 120.570 0.013 0.000 2.352 4 I HA 0.059 4.229 4.170 0.000 0.000 0.290 4 I C 0.414 176.522 176.117 -0.015 0.000 1.036 4 I CA -0.386 60.922 61.300 0.013 0.000 1.336 4 I CB 0.452 38.480 38.000 0.047 0.000 1.407 4 I HN 0.096 nan 8.210 nan 0.000 0.497 5 K N 4.741 125.072 120.400 -0.115 0.000 2.110 5 K HA 0.332 4.652 4.320 0.000 0.000 0.263 5 K C -0.516 175.843 176.600 -0.401 0.000 0.975 5 K CA -0.503 55.627 56.287 -0.261 0.000 0.895 5 K CB 0.774 33.031 32.500 -0.406 0.000 1.060 5 K HN 0.480 nan 8.250 nan 0.000 0.448 6 H N 2.784 121.565 119.070 -0.482 0.000 2.504 6 H HA 0.285 4.841 4.556 0.000 0.000 0.322 6 H C -1.071 173.972 175.328 -0.476 0.000 1.055 6 H CA -0.770 54.891 56.048 -0.645 0.000 1.231 6 H CB 0.512 29.962 29.762 -0.520 0.000 1.417 6 H HN 0.424 nan 8.280 nan 0.000 0.472 7 Y N 2.773 122.989 120.300 -0.139 0.000 2.377 7 Y HA 0.223 4.773 4.550 -0.000 0.000 0.339 7 Y C 0.047 175.740 175.900 -0.344 0.000 1.011 7 Y CA -0.987 56.967 58.100 -0.243 0.000 1.093 7 Y CB 1.720 40.146 38.460 -0.057 0.000 1.201 7 Y HN 0.620 nan 8.280 nan 0.000 0.455 8 Q N 2.736 122.330 119.800 -0.343 0.000 2.340 8 Q HA 0.623 4.963 4.340 0.000 0.000 0.268 8 Q C -2.075 173.640 176.000 -0.474 0.000 1.031 8 Q CA -0.616 55.024 55.803 -0.271 0.000 0.804 8 Q CB 1.257 29.886 28.738 -0.182 0.000 1.286 8 Q HN 0.630 nan 8.270 nan 0.000 0.448 9 F N 2.094 122.092 119.950 0.080 0.000 2.495 9 F HA 0.365 4.892 4.527 0.000 0.000 0.327 9 F C 0.237 176.062 175.800 0.043 0.000 1.103 9 F CA -1.061 56.975 58.000 0.059 0.000 0.949 9 F CB 1.426 40.444 39.000 0.030 0.000 1.142 9 F HN 0.455 nan 8.300 nan 0.000 0.457 10 N N 2.748 121.568 118.700 0.199 0.000 2.500 10 N HA 0.393 5.133 4.740 0.000 0.000 0.236 10 N C -1.607 173.977 175.510 0.124 0.000 1.022 10 N CA -0.090 53.035 53.050 0.125 0.000 0.935 10 N CB 0.853 39.387 38.487 0.078 0.000 1.147 10 N HN 0.367 nan 8.380 nan 0.000 0.512 11 V N 3.447 123.423 119.914 0.104 0.000 2.495 11 V HA 0.313 4.433 4.120 0.000 0.000 0.298 11 V C 0.200 176.318 176.094 0.039 0.000 1.031 11 V CA -1.056 61.282 62.300 0.064 0.000 0.871 11 V CB 1.892 33.739 31.823 0.041 0.000 0.988 11 V HN 0.314 nan 8.190 nan 0.000 0.432 12 V N 6.710 126.639 119.914 0.025 0.000 2.434 12 V HA 0.182 4.302 4.120 0.000 0.000 0.281 12 V C 0.173 176.273 176.094 0.010 0.000 1.005 12 V CA 0.806 63.115 62.300 0.017 0.000 1.089 12 V CB -0.338 31.491 31.823 0.010 0.000 0.978 12 V HN 0.816 nan 8.190 nan 0.000 0.474 13 M N 4.491 124.099 119.600 0.014 0.000 2.183 13 M HA 0.317 4.797 4.480 0.000 0.000 0.277 13 M C 0.282 176.589 176.300 0.012 0.000 0.995 13 M CA -0.317 54.990 55.300 0.011 0.000 0.969 13 M CB 2.314 34.923 32.600 0.015 0.000 1.659 13 M HN 0.535 nan 8.290 nan 0.000 0.462 14 T N -0.400 114.158 114.554 0.007 0.000 2.999 14 T HA 0.154 4.504 4.350 0.000 0.000 0.247 14 T C 0.473 175.178 174.700 0.007 0.000 1.012 14 T CA 0.118 62.223 62.100 0.008 0.000 1.048 14 T CB 0.264 69.135 68.868 0.005 0.000 1.020 14 T HN 0.861 nan 8.240 nan 0.000 0.478 15 C N 1.039 120.342 119.300 0.005 0.000 3.119 15 C HA 0.798 5.258 4.460 0.000 0.000 0.359 15 C C 1.993 176.987 174.990 0.006 0.000 1.486 15 C CA -0.178 58.843 59.018 0.005 0.000 1.556 15 C CB 0.987 28.729 27.740 0.003 0.000 2.063 15 C HN 0.278 nan 8.230 nan 0.000 0.454 16 S N -0.025 115.679 115.700 0.006 0.000 2.562 16 S HA 0.166 4.636 4.470 0.000 0.000 0.221 16 S C 1.458 176.060 174.600 0.004 0.000 0.975 16 S CA 0.858 59.062 58.200 0.006 0.000 0.918 16 S CB -0.667 62.537 63.200 0.007 0.000 0.772 16 S HN 1.375 nan 8.310 nan 0.000 0.531 17 G N 1.349 110.149 108.800 0.001 0.000 2.404 17 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 17 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 17 G C 1.496 176.393 174.900 -0.005 0.000 1.189 17 G CA 0.910 46.009 45.100 -0.002 0.000 0.789 17 G HN 0.608 nan 8.290 nan 0.000 0.533 18 C N 1.326 120.624 119.300 -0.004 0.000 2.363 18 C HA -0.150 4.310 4.460 0.000 0.000 0.274 18 C C 3.566 178.552 174.990 -0.006 0.000 1.183 18 C CA 2.003 61.017 59.018 -0.007 0.000 1.771 18 C CB -1.056 26.682 27.740 -0.002 0.000 2.059 18 C HN 0.592 nan 8.230 nan 0.000 0.455 19 S N 0.953 116.654 115.700 0.001 0.000 2.377 19 S HA 0.038 4.508 4.470 0.000 0.000 0.223 19 S C 2.066 176.669 174.600 0.004 0.000 1.030 19 S CA 1.450 59.654 58.200 0.007 0.000 0.970 19 S CB -0.997 62.212 63.200 0.015 0.000 0.830 19 S HN 0.583 nan 8.310 nan 0.000 0.473 20 G N 1.483 110.285 108.800 0.003 0.000 2.450 20 G HA2 0.003 3.963 3.960 0.000 0.000 0.220 20 G HA3 0.003 3.963 3.960 0.000 0.000 0.220 20 G C 1.633 176.529 174.900 -0.005 0.000 1.130 20 G CA 0.917 46.018 45.100 0.001 0.000 0.760 20 G HN 0.810 nan 8.290 nan 0.000 0.557 21 A N -0.009 122.804 122.820 -0.011 0.000 1.929 21 A HA 0.175 4.495 4.320 0.000 0.000 0.216 21 A C 2.590 180.157 177.584 -0.029 0.000 1.176 21 A CA 1.574 53.599 52.037 -0.020 0.000 0.628 21 A CB -0.466 18.520 19.000 -0.024 0.000 0.816 21 A HN 0.232 nan 8.150 nan 0.000 0.444 22 V N 0.882 120.777 119.914 -0.031 0.000 2.295 22 V HA -0.291 3.829 4.120 0.000 0.000 0.246 22 V C 2.429 178.509 176.094 -0.024 0.000 1.049 22 V CA 2.382 64.655 62.300 -0.044 0.000 1.024 22 V CB -1.142 30.656 31.823 -0.041 0.000 0.648 22 V HN 0.772 nan 8.190 nan 0.000 0.447 23 N N 0.339 119.036 118.700 -0.005 0.000 2.094 23 N HA -0.260 4.480 4.740 0.000 0.000 0.191 23 N C 1.786 177.299 175.510 0.006 0.000 1.023 23 N CA 1.994 55.050 53.050 0.009 0.000 0.857 23 N CB -0.212 38.284 38.487 0.015 0.000 1.013 23 N HN 0.478 nan 8.380 nan 0.000 0.426 24 K N -0.147 120.251 120.400 -0.002 0.000 2.062 24 K HA -0.063 4.257 4.320 0.000 0.000 0.205 24 K C 1.823 178.421 176.600 -0.004 0.000 1.051 24 K CA 1.336 57.622 56.287 -0.002 0.000 0.941 24 K CB -0.087 32.409 32.500 -0.006 0.000 0.719 24 K HN 0.220 nan 8.250 nan 0.000 0.440 25 V N -0.646 119.258 119.914 -0.018 0.000 2.515 25 V HA -0.152 3.968 4.120 0.000 0.000 0.250 25 V C 1.990 178.081 176.094 -0.005 0.000 1.058 25 V CA 1.349 63.634 62.300 -0.025 0.000 1.064 25 V CB -0.682 31.105 31.823 -0.059 0.000 0.675 25 V HN 0.202 nan 8.190 nan 0.000 0.461 26 L N 1.593 122.817 121.223 0.002 0.000 2.044 26 L HA -0.090 4.250 4.340 0.000 0.000 0.205 26 L C 3.119 180.019 176.870 0.050 0.000 1.075 26 L CA 2.030 56.890 54.840 0.034 0.000 0.747 26 L CB -1.374 40.709 42.059 0.041 0.000 0.903 26 L HN 0.583 nan 8.230 nan 0.000 0.435 27 T N -2.322 112.254 114.554 0.038 0.000 2.759 27 T HA -0.246 4.104 4.350 0.000 0.000 0.269 27 T C 1.802 176.524 174.700 0.036 0.000 1.042 27 T CA 1.156 63.278 62.100 0.037 0.000 1.140 27 T CB -0.356 68.528 68.868 0.026 0.000 0.864 27 T HN 0.219 nan 8.240 nan 0.000 0.455 28 K N 0.749 121.169 120.400 0.033 0.000 2.293 28 K HA -0.013 4.307 4.320 0.000 0.000 0.204 28 K C 1.813 178.446 176.600 0.055 0.000 1.045 28 K CA 1.211 57.520 56.287 0.037 0.000 0.933 28 K CB -0.400 32.118 32.500 0.031 0.000 0.736 28 K HN 0.481 nan 8.250 nan 0.000 0.463 29 L N 0.677 121.943 121.223 0.071 0.000 2.592 29 L HA 0.073 4.413 4.340 0.000 0.000 0.227 29 L C 0.053 176.963 176.870 0.066 0.000 1.127 29 L CA -0.135 54.760 54.840 0.091 0.000 0.884 29 L CB -0.053 42.089 42.059 0.139 0.000 1.065 29 L HN 0.058 nan 8.230 nan 0.000 0.457 30 E N 2.021 122.252 120.200 0.051 0.000 2.384 30 E HA 0.005 4.355 4.350 0.000 0.000 0.266 30 E C -1.345 175.272 176.600 0.029 0.000 1.012 30 E CA -1.008 55.414 56.400 0.037 0.000 0.901 30 E CB 0.616 30.334 29.700 0.030 0.000 0.967 30 E HN 0.028 nan 8.360 nan 0.000 0.435 31 P HA 0.063 nan 4.420 nan 0.000 0.261 31 P C -0.370 176.941 177.300 0.018 0.000 1.268 31 P CA 0.308 63.418 63.100 0.017 0.000 0.833 31 P CB 0.509 32.214 31.700 0.009 0.000 1.231 32 D N 0.025 120.438 120.400 0.021 0.000 2.355 32 D HA 0.028 4.668 4.640 0.000 0.000 0.218 32 D C 0.461 176.788 176.300 0.046 0.000 1.004 32 D CA 0.495 54.508 54.000 0.020 0.000 0.880 32 D CB 0.578 41.376 40.800 -0.003 0.000 0.911 32 D HN 0.101 nan 8.370 nan 0.000 0.528 33 V N 1.660 121.609 119.914 0.059 0.000 2.347 33 V HA 0.107 4.227 4.120 0.000 0.000 0.280 33 V C 1.241 177.375 176.094 0.066 0.000 1.021 33 V CA -0.340 62.010 62.300 0.083 0.000 0.847 33 V CB 1.689 33.572 31.823 0.099 0.000 0.990 33 V HN 0.047 nan 8.190 nan 0.000 0.444 34 S N 2.983 118.727 115.700 0.073 0.000 2.524 34 S HA 0.251 4.721 4.470 0.000 0.000 0.216 34 S C 0.418 175.027 174.600 0.015 0.000 0.987 34 S CA -0.024 58.196 58.200 0.033 0.000 0.909 34 S CB 0.131 63.336 63.200 0.008 0.000 0.781 34 S HN 0.694 nan 8.310 nan 0.000 0.521 35 K N 0.234 120.682 120.400 0.080 0.000 2.580 35 K HA 0.439 4.759 4.320 0.000 0.000 0.258 35 K C -2.297 174.421 176.600 0.197 0.000 0.936 35 K CA -0.488 55.837 56.287 0.064 0.000 0.852 35 K CB 1.286 33.701 32.500 -0.141 0.000 1.329 35 K HN 0.225 nan 8.250 nan 0.000 0.430 36 I N 3.389 124.040 120.570 0.135 0.000 2.382 36 I HA 0.267 4.437 4.170 0.000 0.000 0.285 36 I C -0.989 175.205 176.117 0.129 0.000 1.007 36 I CA -0.654 60.735 61.300 0.149 0.000 1.142 36 I CB 1.683 39.745 38.000 0.102 0.000 1.289 36 I HN 0.392 nan 8.210 nan 0.000 0.453 37 D N 8.192 128.691 120.400 0.165 0.000 2.453 37 D HA 0.471 5.111 4.640 0.000 0.000 0.238 37 D C -0.308 176.066 176.300 0.124 0.000 1.088 37 D CA -0.099 53.978 54.000 0.128 0.000 0.854 37 D CB 2.082 42.968 40.800 0.143 0.000 1.076 37 D HN 0.288 nan 8.370 nan 0.000 0.533 38 I N 1.206 121.831 120.570 0.092 0.000 2.359 38 I HA 0.154 4.324 4.170 0.000 0.000 0.294 38 I C 0.405 176.563 176.117 0.068 0.000 0.987 38 I CA -0.498 60.851 61.300 0.083 0.000 1.225 38 I CB 1.656 39.694 38.000 0.064 0.000 1.366 38 I HN 0.120 nan 8.210 nan 0.000 0.466 39 S N 6.585 122.326 115.700 0.069 0.000 2.601 39 S HA 0.214 4.684 4.470 0.000 0.000 0.312 39 S C 0.571 175.200 174.600 0.047 0.000 1.107 39 S CA -0.710 57.523 58.200 0.055 0.000 1.129 39 S CB 0.799 64.033 63.200 0.056 0.000 0.982 39 S HN 0.613 nan 8.310 nan 0.000 0.469 40 L N 4.865 126.111 121.223 0.038 0.000 2.079 40 L HA 0.057 4.397 4.340 0.000 0.000 0.210 40 L C 2.261 179.148 176.870 0.029 0.000 1.081 40 L CA 2.359 57.217 54.840 0.031 0.000 0.752 40 L CB -0.678 41.395 42.059 0.023 0.000 0.896 40 L HN 0.796 nan 8.230 nan 0.000 0.433 41 E N 0.392 120.609 120.200 0.028 0.000 2.051 41 E HA -0.231 4.119 4.350 0.000 0.000 0.192 41 E C 1.861 178.478 176.600 0.028 0.000 0.991 41 E CA 1.803 58.218 56.400 0.025 0.000 0.799 41 E CB -0.146 29.569 29.700 0.024 0.000 0.748 41 E HN 0.558 nan 8.360 nan 0.000 0.449 42 K N 0.076 120.497 120.400 0.035 0.000 2.417 42 K HA 0.127 4.447 4.320 0.000 0.000 0.196 42 K C -0.183 176.442 176.600 0.043 0.000 1.023 42 K CA 0.249 56.558 56.287 0.037 0.000 1.122 42 K CB 0.280 32.805 32.500 0.042 0.000 0.850 42 K HN 0.121 nan 8.250 nan 0.000 0.521 43 Q N 0.599 120.425 119.800 0.043 0.000 2.453 43 Q HA -0.202 4.138 4.340 0.000 0.000 0.294 43 Q C -0.959 175.082 176.000 0.068 0.000 1.295 43 Q CA 0.533 56.365 55.803 0.049 0.000 0.853 43 Q CB -1.624 27.138 28.738 0.040 0.000 1.193 43 Q HN 0.383 nan 8.270 nan 0.000 0.461 44 L N -0.309 120.961 121.223 0.077 0.000 2.342 44 L HA 0.734 5.074 4.340 0.000 0.000 0.271 44 L C -0.043 176.904 176.870 0.128 0.000 1.008 44 L CA -1.164 53.738 54.840 0.103 0.000 0.818 44 L CB 2.104 44.218 42.059 0.092 0.000 1.296 44 L HN -0.181 nan 8.230 nan 0.000 0.427 45 V N 1.021 121.046 119.914 0.185 0.000 2.482 45 V HA 0.313 4.433 4.120 0.000 0.000 0.295 45 V C -1.210 175.054 176.094 0.284 0.000 1.026 45 V CA -0.586 61.848 62.300 0.224 0.000 0.856 45 V CB 1.853 33.813 31.823 0.227 0.000 1.001 45 V HN 0.691 nan 8.190 nan 0.000 0.424 46 D N 3.205 123.750 120.400 0.242 0.000 2.256 46 D HA 0.668 5.308 4.640 0.000 0.000 0.240 46 D C -0.776 175.662 176.300 0.230 0.000 1.062 46 D CA -0.169 53.981 54.000 0.249 0.000 0.832 46 D CB 2.299 43.268 40.800 0.280 0.000 1.135 46 D HN 0.336 nan 8.370 nan 0.000 0.484 47 V N 2.899 122.926 119.914 0.188 0.000 2.588 47 V HA 0.378 4.498 4.120 0.000 0.000 0.304 47 V C -1.142 174.895 176.094 -0.094 0.000 1.042 47 V CA -0.879 61.530 62.300 0.182 0.000 0.877 47 V CB 1.068 33.090 31.823 0.332 0.000 0.996 47 V HN 0.459 nan 8.190 nan 0.000 0.425 48 Y N 2.238 122.558 120.300 0.033 0.000 2.328 48 Y HA 0.749 5.299 4.550 0.000 0.000 0.337 48 Y C 0.468 176.346 175.900 -0.036 0.000 0.966 48 Y CA -0.351 57.717 58.100 -0.054 0.000 1.136 48 Y CB 2.117 40.524 38.460 -0.088 0.000 1.170 48 Y HN 0.700 nan 8.280 nan 0.000 0.470 49 T N -0.296 114.268 114.554 0.017 0.000 2.830 49 T HA 0.225 4.575 4.350 0.000 0.000 0.322 49 T C 0.573 175.275 174.700 0.004 0.000 1.501 49 T CA -0.039 62.087 62.100 0.042 0.000 1.036 49 T CB 0.993 69.928 68.868 0.112 0.000 1.379 49 T HN 0.651 nan 8.240 nan 0.000 0.493 50 T N 1.066 115.640 114.554 0.033 0.000 3.057 50 T HA 0.359 4.709 4.350 0.000 0.000 0.254 50 T C 1.108 175.843 174.700 0.059 0.000 1.094 50 T CA 0.016 62.134 62.100 0.029 0.000 1.088 50 T CB -0.380 68.496 68.868 0.013 0.000 0.934 50 T HN 0.457 nan 8.240 nan 0.000 0.497 51 L N 2.224 123.495 121.223 0.081 0.000 2.467 51 L HA 0.319 4.659 4.340 0.000 0.000 0.270 51 L C -2.155 174.866 176.870 0.252 0.000 1.205 51 L CA -2.148 52.740 54.840 0.081 0.000 0.828 51 L CB -0.027 42.060 42.059 0.047 0.000 1.101 51 L HN 0.030 nan 8.230 nan 0.000 0.479 52 P HA -0.035 nan 4.420 nan 0.000 0.272 52 P C 0.058 177.488 177.300 0.217 0.000 1.223 52 P CA -0.177 63.076 63.100 0.255 0.000 0.784 52 P CB 0.380 32.178 31.700 0.164 0.000 0.923 53 Y N 2.302 122.498 120.300 -0.174 0.000 2.069 53 Y HA -0.346 4.204 4.550 0.000 0.000 0.278 53 Y C 2.059 177.864 175.900 -0.158 0.000 1.175 53 Y CA 2.476 60.179 58.100 -0.662 0.000 1.134 53 Y CB -0.715 37.354 38.460 -0.651 0.000 0.965 53 Y HN 0.366 nan 8.280 nan 0.000 0.498 54 D N -0.833 119.590 120.400 0.038 0.000 2.117 54 D HA -0.240 4.400 4.640 0.000 0.000 0.197 54 D C 2.051 178.329 176.300 -0.038 0.000 0.987 54 D CA 1.413 55.415 54.000 0.003 0.000 0.829 54 D CB -0.575 40.292 40.800 0.112 0.000 0.961 54 D HN 0.414 nan 8.370 nan 0.000 0.460 55 F N 0.494 120.399 119.950 -0.075 0.000 2.134 55 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 55 F C 1.966 177.705 175.800 -0.101 0.000 1.097 55 F CA 1.017 58.983 58.000 -0.058 0.000 1.264 55 F CB -0.006 38.992 39.000 -0.003 0.000 1.001 55 F HN -0.036 nan 8.300 nan 0.000 0.479 56 I N 0.131 120.780 120.570 0.133 0.000 2.179 56 I HA -0.260 3.910 4.170 0.000 0.000 0.242 56 I C 2.474 178.393 176.117 -0.330 0.000 1.088 56 I CA 1.150 62.441 61.300 -0.014 0.000 1.357 56 I CB -1.618 36.467 38.000 0.141 0.000 1.051 56 I HN 0.272 nan 8.210 nan 0.000 0.409 57 L N 1.147 122.102 121.223 -0.446 0.000 2.013 57 L HA -0.237 4.104 4.340 0.000 0.000 0.212 57 L C 2.422 179.067 176.870 -0.375 0.000 1.073 57 L CA 2.012 56.540 54.840 -0.520 0.000 0.753 57 L CB -0.763 41.030 42.059 -0.444 0.000 0.890 57 L HN 0.113 nan 8.230 nan 0.000 0.432 58 E N -0.461 119.553 120.200 -0.310 0.000 2.110 58 E HA -0.170 4.180 4.350 0.000 0.000 0.193 58 E C 2.125 178.540 176.600 -0.309 0.000 0.988 58 E CA 0.974 57.207 56.400 -0.278 0.000 0.804 58 E CB -0.078 29.458 29.700 -0.272 0.000 0.745 58 E HN 0.326 nan 8.360 nan 0.000 0.458 59 K N 0.137 120.313 120.400 -0.374 0.000 2.057 59 K HA -0.094 4.227 4.320 0.000 0.000 0.207 59 K C 2.252 178.704 176.600 -0.246 0.000 1.049 59 K CA 1.015 57.120 56.287 -0.305 0.000 0.931 59 K CB -0.488 31.846 32.500 -0.276 0.000 0.714 59 K HN 0.282 nan 8.250 nan 0.000 0.440 60 I N 1.119 121.503 120.570 -0.310 0.000 2.208 60 I HA -0.297 3.873 4.170 0.000 0.000 0.245 60 I C 2.123 178.106 176.117 -0.222 0.000 1.097 60 I CA 1.428 62.546 61.300 -0.304 0.000 1.363 60 I CB -0.234 37.466 38.000 -0.500 0.000 1.051 60 I HN 0.138 nan 8.210 nan 0.000 0.413 61 K N 0.613 120.883 120.400 -0.217 0.000 2.283 61 K HA -0.094 4.226 4.320 0.000 0.000 0.202 61 K C 1.870 178.397 176.600 -0.122 0.000 1.048 61 K CA 0.663 56.860 56.287 -0.150 0.000 0.948 61 K CB 0.025 32.444 32.500 -0.135 0.000 0.742 61 K HN 0.159 nan 8.250 nan 0.000 0.458 62 K N 0.412 120.731 120.400 -0.135 0.000 2.442 62 K HA -0.091 4.229 4.320 0.000 0.000 0.198 62 K C 1.920 178.469 176.600 -0.085 0.000 1.044 62 K CA 1.491 57.714 56.287 -0.106 0.000 0.948 62 K CB -0.233 32.197 32.500 -0.115 0.000 0.762 62 K HN 0.374 nan 8.250 nan 0.000 0.472 63 T N -3.117 111.383 114.554 -0.089 0.000 3.023 63 T HA 0.058 4.408 4.350 0.000 0.000 0.266 63 T C 1.570 176.237 174.700 -0.056 0.000 1.093 63 T CA 1.097 63.157 62.100 -0.068 0.000 1.129 63 T CB 0.051 68.878 68.868 -0.070 0.000 0.899 63 T HN 0.331 nan 8.240 nan 0.000 0.491 64 G N 1.237 110.001 108.800 -0.060 0.000 2.217 64 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 64 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 64 G C 0.095 174.970 174.900 -0.041 0.000 0.990 64 G CA -0.012 45.060 45.100 -0.046 0.000 0.627 64 G HN 0.597 nan 8.290 nan 0.000 0.522 65 K N 1.484 121.856 120.400 -0.046 0.000 2.350 65 K HA 0.274 4.594 4.320 0.000 0.000 0.279 65 K C 0.576 177.154 176.600 -0.036 0.000 1.027 65 K CA -0.355 55.910 56.287 -0.036 0.000 0.969 65 K CB 1.108 33.585 32.500 -0.037 0.000 0.954 65 K HN 0.622 nan 8.250 nan 0.000 0.474 66 E N 2.191 122.379 120.200 -0.020 0.000 2.366 66 E HA 0.027 4.377 4.350 0.000 0.000 0.266 66 E C -0.862 175.737 176.600 -0.001 0.000 1.015 66 E CA -0.286 56.108 56.400 -0.011 0.000 0.906 66 E CB 0.656 30.355 29.700 -0.001 0.000 0.979 66 E HN 0.116 nan 8.360 nan 0.000 0.443 67 V N 7.339 127.255 119.914 0.003 0.000 2.334 67 V HA 0.145 4.265 4.120 0.000 0.000 0.267 67 V C 1.294 177.427 176.094 0.065 0.000 1.040 67 V CA -0.270 62.054 62.300 0.041 0.000 0.866 67 V CB 0.852 32.698 31.823 0.038 0.000 1.019 67 V HN 0.765 nan 8.190 nan 0.000 0.468 68 R N 2.634 123.175 120.500 0.069 0.000 2.092 68 R HA 0.010 4.350 4.340 0.000 0.000 0.231 68 R C 0.702 177.044 176.300 0.069 0.000 1.119 68 R CA 1.275 57.409 56.100 0.057 0.000 0.970 68 R CB 0.088 30.416 30.300 0.046 0.000 0.864 68 R HN 0.776 nan 8.270 nan 0.000 0.440 69 S N -1.674 114.088 115.700 0.103 0.000 2.587 69 S HA 0.646 5.116 4.470 0.000 0.000 0.269 69 S C -0.701 173.997 174.600 0.162 0.000 1.154 69 S CA -0.621 57.639 58.200 0.101 0.000 0.824 69 S CB 2.210 65.437 63.200 0.046 0.000 1.118 69 S HN 0.213 nan 8.310 nan 0.000 0.462 70 G N 0.220 109.101 108.800 0.136 0.000 2.690 70 G HA2 0.796 4.756 3.960 0.000 0.000 0.293 70 G HA3 0.796 4.756 3.960 0.000 0.000 0.293 70 G C -1.749 173.083 174.900 -0.114 0.000 1.399 70 G CA -0.955 44.161 45.100 0.026 0.000 0.890 70 G HN 1.033 nan 8.290 nan 0.000 0.485 71 K N -0.556 119.688 120.400 -0.260 0.000 2.556 71 K HA 0.592 4.912 4.320 0.000 0.000 0.274 71 K C -1.369 175.083 176.600 -0.247 0.000 0.966 71 K CA -0.957 55.150 56.287 -0.301 0.000 0.865 71 K CB 2.237 34.609 32.500 -0.212 0.000 1.444 71 K HN 0.541 nan 8.250 nan 0.000 0.433 72 Q N 2.602 122.270 119.800 -0.220 0.000 2.278 72 Q HA 0.339 4.679 4.340 0.000 0.000 0.257 72 Q C -1.100 174.822 176.000 -0.130 0.000 0.928 72 Q CA -0.695 55.098 55.803 -0.016 0.000 0.932 72 Q CB 1.058 29.850 28.738 0.090 0.000 1.221 72 Q HN 0.620 nan 8.270 nan 0.000 0.434 73 L N 0.000 121.087 121.223 -0.227 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.705 54.840 -0.225 0.000 0.813 73 L CB 0.000 41.801 42.059 -0.429 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502