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 3dhg_1_C DATA FIRST_RESID 2 DATA SEQUENCE SAFPVHAAFE KDFLVQLVVV DLNDSMDQVA EKVAYHCVNR RVAPREGVMR DATA SEQUENCE VRKHRSTELF PRDMTIAESG LNPTEVIDVV FE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.647 174.600 0.079 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 A N 1.610 124.463 122.820 0.055 0.000 2.540 3 A HA 0.600 4.920 4.320 0.001 0.000 0.239 3 A C -0.472 177.179 177.584 0.112 0.000 1.061 3 A CA 0.408 52.484 52.037 0.065 0.000 0.758 3 A CB -0.190 18.823 19.000 0.020 0.000 0.991 3 A HN 1.129 nan 8.150 nan 0.000 0.502 4 F N 4.942 124.865 119.950 -0.046 0.000 2.828 4 F HA 0.459 4.987 4.527 0.002 0.000 0.355 4 F C -2.574 173.184 175.800 -0.069 0.000 1.200 4 F CA -2.260 55.708 58.000 -0.053 0.000 1.062 4 F CB 2.266 41.235 39.000 -0.052 0.000 1.351 4 F HN 0.352 nan 8.300 nan 0.000 0.504 5 P HA 0.294 nan 4.420 nan 0.000 0.280 5 P C -1.084 176.145 177.300 -0.117 0.000 1.244 5 P CA -0.104 62.920 63.100 -0.127 0.000 0.784 5 P CB 1.518 33.089 31.700 -0.214 0.000 0.913 6 V N 0.654 120.520 119.914 -0.079 0.000 3.102 6 V HA 0.601 4.721 4.120 0.001 0.000 0.312 6 V C -0.872 175.063 176.094 -0.265 0.000 1.135 6 V CA -0.992 61.264 62.300 -0.073 0.000 1.022 6 V CB 1.799 33.695 31.823 0.122 0.000 1.056 6 V HN 0.446 nan 8.190 nan 0.000 0.436 7 H N 1.433 120.518 119.070 0.025 0.000 2.504 7 H HA 0.847 5.404 4.556 0.002 0.000 0.322 7 H C 0.106 175.430 175.328 -0.006 0.000 1.055 7 H CA 0.400 56.439 56.048 -0.014 0.000 1.231 7 H CB 1.696 31.428 29.762 -0.051 0.000 1.417 7 H HN 1.185 nan 8.280 nan 0.000 0.472 8 A N 2.560 125.444 122.820 0.106 0.000 2.343 8 A HA 0.740 5.060 4.320 0.001 0.000 0.316 8 A C -0.701 176.932 177.584 0.083 0.000 1.104 8 A CA -0.681 51.413 52.037 0.096 0.000 0.768 8 A CB 0.852 19.923 19.000 0.119 0.000 1.213 8 A HN 0.756 nan 8.150 nan 0.000 0.456 9 A N 2.070 124.938 122.820 0.081 0.000 2.267 9 A HA 0.642 4.962 4.320 0.001 0.000 0.315 9 A C -0.832 176.836 177.584 0.141 0.000 1.297 9 A CA -0.358 51.732 52.037 0.089 0.000 0.865 9 A CB 0.022 19.066 19.000 0.072 0.000 1.165 9 A HN 0.959 nan 8.150 nan 0.000 0.513 10 F N 2.038 122.007 119.950 0.031 0.000 2.410 10 F HA 0.268 4.795 4.527 0.000 0.000 0.348 10 F C 0.943 176.782 175.800 0.065 0.000 1.106 10 F CA -0.153 57.873 58.000 0.043 0.000 1.163 10 F CB 0.795 39.825 39.000 0.050 0.000 1.129 10 F HN 0.717 nan 8.300 nan 0.000 0.516 11 E N 5.821 125.861 120.200 -0.267 0.000 2.558 11 E HA -0.071 4.279 4.350 0.001 0.000 0.255 11 E C 0.139 176.857 176.600 0.196 0.000 0.968 11 E CA 0.781 57.149 56.400 -0.052 0.000 0.939 11 E CB 0.218 29.842 29.700 -0.126 0.000 0.921 11 E HN 0.781 nan 8.360 nan 0.000 0.477 12 K N 1.296 121.801 120.400 0.175 0.000 3.573 12 K HA -0.183 4.138 4.320 0.001 0.000 0.280 12 K C -0.191 176.540 176.600 0.218 0.000 1.257 12 K CA 1.054 57.456 56.287 0.191 0.000 0.990 12 K CB -0.857 31.762 32.500 0.198 0.000 1.297 12 K HN 0.574 nan 8.250 nan 0.000 0.488 13 D N -0.035 120.514 120.400 0.247 0.000 2.423 13 D HA 0.278 4.919 4.640 0.001 0.000 0.255 13 D C 0.820 177.247 176.300 0.212 0.000 1.174 13 D CA -0.494 53.646 54.000 0.233 0.000 1.008 13 D CB 0.536 41.455 40.800 0.200 0.000 1.101 13 D HN 0.055 nan 8.370 nan 0.000 0.516 14 F N 0.025 120.024 119.950 0.081 0.000 2.721 14 F HA 0.313 4.839 4.527 -0.000 0.000 0.301 14 F C -0.025 175.809 175.800 0.056 0.000 1.096 14 F CA -0.461 57.576 58.000 0.061 0.000 1.308 14 F CB -0.070 38.957 39.000 0.044 0.000 1.086 14 F HN 0.199 nan 8.300 nan 0.000 0.587 15 L N -0.674 120.123 121.223 -0.709 0.000 2.322 15 L HA 0.879 5.220 4.340 0.001 0.000 0.252 15 L C -1.336 175.370 176.870 -0.273 0.000 1.055 15 L CA -1.356 53.118 54.840 -0.609 0.000 0.849 15 L CB 2.089 43.527 42.059 -1.035 0.000 1.446 15 L HN -0.264 nan 8.230 nan 0.000 0.416 16 V N 1.030 120.824 119.914 -0.200 0.000 2.532 16 V HA 0.528 4.648 4.120 0.001 0.000 0.295 16 V C -0.321 175.721 176.094 -0.087 0.000 1.041 16 V CA -0.326 61.908 62.300 -0.110 0.000 0.926 16 V CB 1.285 33.035 31.823 -0.123 0.000 0.992 16 V HN 0.826 nan 8.190 nan 0.000 0.457 17 Q N 2.039 121.830 119.800 -0.015 0.000 2.413 17 Q HA 0.554 4.895 4.340 0.001 0.000 0.276 17 Q C -1.158 174.878 176.000 0.060 0.000 1.099 17 Q CA -1.135 54.667 55.803 -0.002 0.000 0.814 17 Q CB 2.885 31.597 28.738 -0.043 0.000 1.379 17 Q HN 0.627 nan 8.270 nan 0.000 0.436 18 L N 2.038 123.289 121.223 0.047 0.000 2.462 18 L HA 0.239 4.579 4.340 0.001 0.000 0.272 18 L C -1.291 175.518 176.870 -0.102 0.000 1.166 18 L CA 0.429 55.241 54.840 -0.047 0.000 0.880 18 L CB 0.571 42.599 42.059 -0.052 0.000 1.142 18 L HN 0.392 nan 8.230 nan 0.000 0.473 19 V N 5.833 125.695 119.914 -0.085 0.000 2.638 19 V HA 0.394 4.514 4.120 0.001 0.000 0.306 19 V C -0.475 175.611 176.094 -0.014 0.000 1.052 19 V CA -0.810 61.474 62.300 -0.028 0.000 0.885 19 V CB 1.971 33.836 31.823 0.071 0.000 0.999 19 V HN 0.471 nan 8.190 nan 0.000 0.424 20 V N 5.837 125.753 119.914 0.004 0.000 2.364 20 V HA 0.471 4.591 4.120 0.001 0.000 0.272 20 V C 0.260 176.384 176.094 0.049 0.000 1.036 20 V CA -0.214 62.098 62.300 0.019 0.000 0.880 20 V CB 1.471 33.293 31.823 -0.001 0.000 0.991 20 V HN 0.768 nan 8.190 nan 0.000 0.460 21 V N 1.939 121.905 119.914 0.087 0.000 3.267 21 V HA 0.693 4.813 4.120 0.001 0.000 0.317 21 V C -0.361 175.771 176.094 0.064 0.000 1.131 21 V CA -0.880 61.451 62.300 0.052 0.000 1.031 21 V CB 1.949 33.776 31.823 0.008 0.000 1.159 21 V HN 0.736 nan 8.190 nan 0.000 0.454 22 D N -0.746 119.653 120.400 -0.002 0.000 2.163 22 D HA 0.381 5.022 4.640 0.001 0.000 0.248 22 D C 0.690 176.945 176.300 -0.074 0.000 1.035 22 D CA -0.620 53.378 54.000 -0.004 0.000 0.872 22 D CB 1.715 42.500 40.800 -0.025 0.000 1.183 22 D HN 0.652 nan 8.370 nan 0.000 0.445 23 L N 3.585 124.797 121.223 -0.018 0.000 2.189 23 L HA -0.089 4.252 4.340 0.001 0.000 0.214 23 L C 0.758 177.535 176.870 -0.156 0.000 1.097 23 L CA 1.748 56.534 54.840 -0.090 0.000 0.764 23 L CB -0.397 41.697 42.059 0.058 0.000 0.900 23 L HN 0.497 nan 8.230 nan 0.000 0.436 24 N N -0.716 117.922 118.700 -0.103 0.000 2.214 24 N HA 0.058 4.799 4.740 0.001 0.000 0.214 24 N C -0.399 175.048 175.510 -0.105 0.000 1.132 24 N CA -0.103 52.888 53.050 -0.099 0.000 0.856 24 N CB -0.040 38.411 38.487 -0.060 0.000 1.020 24 N HN 0.333 nan 8.380 nan 0.000 0.509 25 D N 1.506 121.831 120.400 -0.124 0.000 2.424 25 D HA -0.002 4.639 4.640 0.001 0.000 0.244 25 D C 0.797 177.020 176.300 -0.128 0.000 1.134 25 D CA 0.330 54.264 54.000 -0.110 0.000 0.881 25 D CB 0.980 41.715 40.800 -0.108 0.000 1.191 25 D HN 0.180 nan 8.370 nan 0.000 0.445 26 S N 2.101 117.746 115.700 -0.092 0.000 2.600 26 S HA 0.060 4.531 4.470 0.001 0.000 0.265 26 S C 1.562 176.108 174.600 -0.089 0.000 1.325 26 S CA -0.707 57.441 58.200 -0.088 0.000 1.002 26 S CB 0.865 64.032 63.200 -0.055 0.000 0.921 26 S HN 0.297 nan 8.310 nan 0.000 0.554 27 M N 0.936 120.487 119.600 -0.081 0.000 2.149 27 M HA -0.102 4.379 4.480 0.001 0.000 0.261 27 M C 1.397 177.682 176.300 -0.024 0.000 1.064 27 M CA 1.370 56.640 55.300 -0.051 0.000 1.102 27 M CB -1.786 30.813 32.600 -0.002 0.000 1.369 27 M HN 0.697 nan 8.290 nan 0.000 0.408 28 D N 0.408 120.796 120.400 -0.020 0.000 2.123 28 D HA -0.168 4.472 4.640 0.001 0.000 0.196 28 D C 2.151 178.446 176.300 -0.008 0.000 0.992 28 D CA 1.242 55.236 54.000 -0.010 0.000 0.833 28 D CB -0.184 40.612 40.800 -0.006 0.000 0.954 28 D HN 0.490 nan 8.370 nan 0.000 0.455 29 Q N -0.155 119.632 119.800 -0.021 0.000 2.123 29 Q HA -0.056 4.284 4.340 0.001 0.000 0.199 29 Q C 2.369 178.361 176.000 -0.013 0.000 0.966 29 Q CA 0.535 56.326 55.803 -0.020 0.000 0.845 29 Q CB 0.177 28.894 28.738 -0.034 0.000 0.907 29 Q HN 0.134 nan 8.270 nan 0.000 0.439 30 V N 1.026 120.925 119.914 -0.024 0.000 2.287 30 V HA -0.312 3.809 4.120 0.001 0.000 0.248 30 V C 2.274 178.390 176.094 0.037 0.000 1.053 30 V CA 1.961 64.256 62.300 -0.008 0.000 1.027 30 V CB -0.983 30.819 31.823 -0.036 0.000 0.646 30 V HN 0.416 nan 8.190 nan 0.000 0.447 31 A N -0.542 122.298 122.820 0.034 0.000 1.933 31 A HA -0.254 4.066 4.320 0.001 0.000 0.218 31 A C 2.160 179.807 177.584 0.105 0.000 1.175 31 A CA 2.063 54.139 52.037 0.065 0.000 0.628 31 A CB -0.487 18.516 19.000 0.004 0.000 0.814 31 A HN 0.536 nan 8.150 nan 0.000 0.444 32 E N 0.198 120.437 120.200 0.065 0.000 2.047 32 E HA -0.116 4.235 4.350 0.001 0.000 0.191 32 E C 1.983 178.625 176.600 0.070 0.000 0.987 32 E CA 1.544 57.983 56.400 0.066 0.000 0.799 32 E CB -0.178 29.543 29.700 0.035 0.000 0.752 32 E HN 0.627 nan 8.360 nan 0.000 0.449 33 K N -0.491 119.940 120.400 0.052 0.000 2.097 33 K HA -0.094 4.227 4.320 0.001 0.000 0.206 33 K C 2.050 178.740 176.600 0.149 0.000 1.049 33 K CA 1.305 57.626 56.287 0.057 0.000 0.933 33 K CB -0.059 32.464 32.500 0.039 0.000 0.717 33 K HN 0.028 nan 8.250 nan 0.000 0.442 34 V N 1.178 121.190 119.914 0.163 0.000 2.323 34 V HA -0.194 3.927 4.120 0.001 0.000 0.244 34 V C 2.317 178.488 176.094 0.128 0.000 1.041 34 V CA 1.901 64.329 62.300 0.214 0.000 1.025 34 V CB -0.616 31.353 31.823 0.243 0.000 0.656 34 V HN 0.330 nan 8.190 nan 0.000 0.451 35 A N -0.727 122.146 122.820 0.089 0.000 1.978 35 A HA -0.301 4.020 4.320 0.001 0.000 0.220 35 A C 2.148 179.620 177.584 -0.186 0.000 1.170 35 A CA 2.121 54.048 52.037 -0.182 0.000 0.636 35 A CB -0.861 18.164 19.000 0.041 0.000 0.810 35 A HN 0.699 nan 8.150 nan 0.000 0.448 36 Y N 0.005 120.190 120.300 -0.192 0.000 2.256 36 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 36 Y C 2.079 177.757 175.900 -0.371 0.000 1.155 36 Y CA 2.145 60.076 58.100 -0.282 0.000 1.203 36 Y CB -0.153 38.105 38.460 -0.336 0.000 0.980 36 Y HN 0.505 nan 8.280 nan 0.000 0.530 37 H N -1.806 117.246 119.070 -0.030 0.000 2.533 37 H HA 0.144 4.701 4.556 0.002 0.000 0.271 37 H C 1.023 176.250 175.328 -0.168 0.000 1.000 37 H CA 0.815 56.810 56.048 -0.088 0.000 1.149 37 H CB 0.027 29.814 29.762 0.042 0.000 1.375 37 H HN 0.462 nan 8.280 nan 0.000 0.582 38 C N -1.166 118.000 119.300 -0.222 0.000 3.003 38 C HA 0.158 4.619 4.460 0.001 0.000 0.499 38 C C 0.995 175.796 174.990 -0.315 0.000 1.327 38 C CA -0.315 58.530 59.018 -0.288 0.000 2.544 38 C CB 0.334 27.754 27.740 -0.534 0.000 3.143 38 C HN 0.000 nan 8.230 nan 0.000 0.510 39 V N 4.185 123.844 119.914 -0.425 0.000 2.529 39 V HA 0.170 4.291 4.120 0.001 0.000 0.292 39 V C 0.460 176.460 176.094 -0.158 0.000 1.028 39 V CA 1.068 63.221 62.300 -0.246 0.000 1.074 39 V CB -0.063 31.652 31.823 -0.179 0.000 0.958 39 V HN 0.668 nan 8.190 nan 0.000 0.481 40 N N 3.326 121.974 118.700 -0.087 0.000 2.800 40 N HA -0.192 4.548 4.740 0.001 0.000 0.250 40 N C 1.121 176.583 175.510 -0.081 0.000 1.078 40 N CA 1.587 54.595 53.050 -0.070 0.000 0.804 40 N CB -0.457 37.986 38.487 -0.072 0.000 1.135 40 N HN 0.763 nan 8.380 nan 0.000 0.565 41 R N 0.010 120.461 120.500 -0.083 0.000 2.197 41 R HA 0.227 4.568 4.340 0.001 0.000 0.188 41 R C 1.665 177.961 176.300 -0.007 0.000 1.015 41 R CA 0.785 56.851 56.100 -0.057 0.000 1.132 41 R CB 0.384 30.637 30.300 -0.078 0.000 1.134 41 R HN 0.224 nan 8.270 nan 0.000 0.560 42 R N -0.106 120.400 120.500 0.010 0.000 2.504 42 R HA 0.236 4.577 4.340 0.001 0.000 0.396 42 R C -1.198 175.149 176.300 0.077 0.000 0.896 42 R CA -0.007 56.128 56.100 0.059 0.000 1.152 42 R CB 0.950 31.320 30.300 0.116 0.000 1.681 42 R HN -0.076 nan 8.270 nan 0.000 0.537 43 V N 1.616 121.557 119.914 0.045 0.000 2.588 43 V HA 0.637 4.758 4.120 0.001 0.000 0.304 43 V C 0.342 176.475 176.094 0.064 0.000 1.042 43 V CA -0.960 61.396 62.300 0.093 0.000 0.877 43 V CB 1.623 33.543 31.823 0.161 0.000 0.996 43 V HN 0.340 nan 8.190 nan 0.000 0.425 44 A N 6.874 129.738 122.820 0.073 0.000 2.462 44 A HA 0.634 4.955 4.320 0.001 0.000 0.243 44 A C -1.964 175.657 177.584 0.063 0.000 1.076 44 A CA -0.880 51.184 52.037 0.045 0.000 0.773 44 A CB -0.259 18.758 19.000 0.029 0.000 1.010 44 A HN 0.677 nan 8.150 nan 0.000 0.493 45 P HA 0.276 nan 4.420 nan 0.000 0.269 45 P C -0.617 176.687 177.300 0.007 0.000 1.209 45 P CA 0.043 63.180 63.100 0.062 0.000 0.776 45 P CB 0.615 32.339 31.700 0.040 0.000 0.876 46 R N 1.290 121.780 120.500 -0.018 0.000 2.686 46 R HA 0.286 4.627 4.340 0.001 0.000 0.283 46 R C -0.195 176.033 176.300 -0.121 0.000 0.978 46 R CA -0.809 55.152 56.100 -0.231 0.000 0.897 46 R CB 1.848 31.680 30.300 -0.779 0.000 1.192 46 R HN 0.476 nan 8.270 nan 0.000 0.457 47 E N 0.805 120.947 120.200 -0.097 0.000 2.343 47 E HA 0.474 4.824 4.350 0.001 0.000 0.269 47 E C 0.319 176.924 176.600 0.007 0.000 1.047 47 E CA 0.146 56.546 56.400 0.000 0.000 0.874 47 E CB 1.620 31.321 29.700 0.002 0.000 1.033 47 E HN 0.868 nan 8.360 nan 0.000 0.409 48 G N -0.296 108.589 108.800 0.142 0.000 2.347 48 G HA2 0.051 4.012 3.960 0.001 0.000 0.477 48 G HA3 0.051 4.012 3.960 0.001 0.000 0.477 48 G C -0.840 174.263 174.900 0.338 0.000 1.349 48 G CA -0.460 44.769 45.100 0.216 0.000 1.000 48 G HN 0.572 nan 8.290 nan 0.000 0.605 49 V N -1.347 118.721 119.914 0.256 0.000 2.539 49 V HA 0.868 4.988 4.120 0.001 0.000 0.292 49 V C 0.638 176.739 176.094 0.013 0.000 1.045 49 V CA -0.909 61.471 62.300 0.132 0.000 0.945 49 V CB 1.398 33.263 31.823 0.070 0.000 0.993 49 V HN 0.862 nan 8.190 nan 0.000 0.464 50 M N 5.697 125.205 119.600 -0.153 0.000 2.233 50 M HA 0.606 5.087 4.480 0.001 0.000 0.355 50 M C -0.143 176.036 176.300 -0.202 0.000 1.191 50 M CA -0.403 54.657 55.300 -0.399 0.000 1.101 50 M CB 1.294 33.652 32.600 -0.402 0.000 1.592 50 M HN 0.651 nan 8.290 nan 0.000 0.461 51 R N 1.645 122.015 120.500 -0.216 0.000 2.854 51 R HA 0.783 5.123 4.340 0.001 0.000 0.271 51 R C -1.308 174.942 176.300 -0.084 0.000 0.996 51 R CA -0.888 55.152 56.100 -0.101 0.000 0.961 51 R CB 1.914 32.172 30.300 -0.069 0.000 1.182 51 R HN 0.477 nan 8.270 nan 0.000 0.479 52 V N 2.693 122.616 119.914 0.014 0.000 2.604 52 V HA 0.600 4.721 4.120 0.001 0.000 0.305 52 V C 0.019 176.181 176.094 0.114 0.000 1.043 52 V CA -0.827 61.528 62.300 0.091 0.000 0.888 52 V CB 2.021 33.946 31.823 0.170 0.000 0.995 52 V HN 0.767 nan 8.190 nan 0.000 0.429 53 R N 2.475 122.992 120.500 0.030 0.000 2.799 53 R HA 0.664 5.004 4.340 0.001 0.000 0.270 53 R C -0.850 175.426 176.300 -0.041 0.000 1.010 53 R CA -1.113 54.865 56.100 -0.203 0.000 0.916 53 R CB 1.967 32.138 30.300 -0.215 0.000 1.228 53 R HN 0.469 nan 8.270 nan 0.000 0.469 54 K N 1.331 121.630 120.400 -0.169 0.000 2.436 54 K HA -0.035 4.286 4.320 0.001 0.000 0.275 54 K C -0.232 176.404 176.600 0.061 0.000 0.999 54 K CA -0.103 56.215 56.287 0.051 0.000 0.980 54 K CB 0.366 32.874 32.500 0.014 0.000 0.919 54 K HN 0.594 nan 8.250 nan 0.000 0.484 55 H N 4.385 123.471 119.070 0.027 0.000 3.167 55 H HA -0.124 4.432 4.556 0.001 0.000 0.306 55 H C 0.201 175.524 175.328 -0.010 0.000 0.965 55 H CA 1.118 57.173 56.048 0.012 0.000 1.408 55 H CB 0.297 30.078 29.762 0.030 0.000 1.406 55 H HN 0.723 nan 8.280 nan 0.000 0.576 56 R N 1.254 121.519 120.500 -0.391 0.000 3.785 56 R HA -0.209 4.132 4.340 0.001 0.000 0.476 56 R C 0.452 176.651 176.300 -0.170 0.000 0.905 56 R CA 1.018 56.916 56.100 -0.338 0.000 1.412 56 R CB -1.751 28.330 30.300 -0.365 0.000 2.077 56 R HN 0.557 nan 8.270 nan 0.000 0.504 57 S N 0.479 116.099 115.700 -0.132 0.000 2.579 57 S HA 0.176 4.647 4.470 0.001 0.000 0.275 57 S C 1.686 176.212 174.600 -0.122 0.000 1.345 57 S CA 0.621 58.747 58.200 -0.123 0.000 1.031 57 S CB 1.245 64.354 63.200 -0.152 0.000 0.892 57 S HN 0.343 nan 8.310 nan 0.000 0.529 58 T N 1.616 116.105 114.554 -0.107 0.000 2.978 58 T HA 0.119 4.470 4.350 0.001 0.000 0.262 58 T C 0.092 174.727 174.700 -0.109 0.000 1.063 58 T CA 0.364 62.408 62.100 -0.093 0.000 1.140 58 T CB -0.389 68.437 68.868 -0.069 0.000 0.886 58 T HN 0.646 nan 8.240 nan 0.000 0.470 59 E N 1.541 121.658 120.200 -0.138 0.000 2.313 59 E HA 0.538 4.889 4.350 0.001 0.000 0.276 59 E C -0.665 175.788 176.600 -0.246 0.000 1.031 59 E CA -0.289 56.015 56.400 -0.160 0.000 0.857 59 E CB 0.763 30.371 29.700 -0.154 0.000 1.040 59 E HN 0.378 nan 8.360 nan 0.000 0.408 60 L N 3.080 124.189 121.223 -0.190 0.000 2.334 60 L HA 0.390 4.731 4.340 0.001 0.000 0.277 60 L C -0.064 176.699 176.870 -0.178 0.000 1.075 60 L CA -0.758 53.963 54.840 -0.199 0.000 0.804 60 L CB 0.440 42.447 42.059 -0.087 0.000 1.174 60 L HN 0.494 nan 8.230 nan 0.000 0.438 61 F N 2.147 122.082 119.950 -0.026 0.000 2.529 61 F HA 0.166 4.694 4.527 0.001 0.000 0.365 61 F C -1.548 174.235 175.800 -0.028 0.000 1.102 61 F CA -1.672 56.312 58.000 -0.027 0.000 1.271 61 F CB 0.086 39.067 39.000 -0.032 0.000 1.120 61 F HN 0.243 nan 8.300 nan 0.000 0.579 62 P HA -0.004 nan 4.420 nan 0.000 0.265 62 P C 0.446 177.787 177.300 0.068 0.000 1.187 62 P CA 0.118 63.270 63.100 0.086 0.000 0.766 62 P CB 0.535 32.273 31.700 0.063 0.000 0.820 63 R N 2.548 123.071 120.500 0.038 0.000 2.139 63 R HA -0.164 4.177 4.340 0.001 0.000 0.243 63 R C 1.149 177.450 176.300 0.002 0.000 1.145 63 R CA 1.939 58.050 56.100 0.020 0.000 0.976 63 R CB -0.482 29.826 30.300 0.012 0.000 0.866 63 R HN 0.669 nan 8.270 nan 0.000 0.449 64 D N -0.521 119.879 120.400 -0.001 0.000 2.354 64 D HA -0.061 4.580 4.640 0.001 0.000 0.209 64 D C 1.041 177.321 176.300 -0.034 0.000 1.015 64 D CA -0.097 53.894 54.000 -0.016 0.000 0.867 64 D CB -0.132 40.663 40.800 -0.010 0.000 0.933 64 D HN 0.102 nan 8.370 nan 0.000 0.520 65 M N 2.651 122.231 119.600 -0.034 0.000 2.248 65 M HA 0.051 4.532 4.480 0.001 0.000 0.345 65 M C 0.175 176.398 176.300 -0.128 0.000 1.243 65 M CA 0.192 55.450 55.300 -0.071 0.000 1.090 65 M CB 0.803 33.367 32.600 -0.059 0.000 1.683 65 M HN -0.001 nan 8.290 nan 0.000 0.450 66 T N 1.987 116.455 114.554 -0.143 0.000 2.874 66 T HA 0.277 4.627 4.350 0.001 0.000 0.281 66 T C 1.408 175.938 174.700 -0.283 0.000 0.994 66 T CA -1.082 60.908 62.100 -0.184 0.000 1.015 66 T CB 0.830 69.612 68.868 -0.143 0.000 1.028 66 T HN 0.637 nan 8.240 nan 0.000 0.523 67 I N 1.219 121.577 120.570 -0.354 0.000 2.163 67 I HA -0.193 3.978 4.170 0.001 0.000 0.243 67 I C 3.009 178.875 176.117 -0.418 0.000 1.085 67 I CA 1.975 62.961 61.300 -0.522 0.000 1.347 67 I CB -1.960 35.569 38.000 -0.784 0.000 1.044 67 I HN 0.920 nan 8.210 nan 0.000 0.408 68 A N 0.747 123.392 122.820 -0.292 0.000 1.892 68 A HA -0.249 4.071 4.320 0.001 0.000 0.218 68 A C 2.191 179.701 177.584 -0.124 0.000 1.188 68 A CA 2.046 53.990 52.037 -0.155 0.000 0.631 68 A CB -0.775 18.165 19.000 -0.101 0.000 0.822 68 A HN 0.541 nan 8.150 nan 0.000 0.447 69 E N 0.201 120.318 120.200 -0.139 0.000 2.274 69 E HA -0.100 4.251 4.350 0.001 0.000 0.194 69 E C 2.160 178.688 176.600 -0.120 0.000 0.996 69 E CA 0.994 57.332 56.400 -0.104 0.000 0.840 69 E CB -0.166 29.480 29.700 -0.090 0.000 0.772 69 E HN 0.818 nan 8.360 nan 0.000 0.491 70 S N -0.296 115.266 115.700 -0.229 0.000 2.447 70 S HA -0.018 4.453 4.470 0.001 0.000 0.233 70 S C 1.881 176.415 174.600 -0.110 0.000 1.006 70 S CA 0.652 58.656 58.200 -0.326 0.000 0.957 70 S CB -0.147 62.590 63.200 -0.773 0.000 0.773 70 S HN 0.400 nan 8.310 nan 0.000 0.507 71 G N 0.754 109.520 108.800 -0.056 0.000 2.179 71 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 71 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 71 G C 0.028 174.969 174.900 0.069 0.000 0.977 71 G CA 0.308 45.426 45.100 0.029 0.000 0.641 71 G HN 0.563 nan 8.290 nan 0.000 0.533 72 L N 0.898 122.144 121.223 0.040 0.000 2.483 72 L HA 0.277 4.618 4.340 0.001 0.000 0.276 72 L C 0.507 177.550 176.870 0.288 0.000 1.213 72 L CA -0.169 54.759 54.840 0.147 0.000 0.843 72 L CB 0.299 42.408 42.059 0.083 0.000 1.107 72 L HN 0.183 nan 8.230 nan 0.000 0.487 73 N N 2.157 121.016 118.700 0.265 0.000 2.335 73 N HA 0.419 5.160 4.740 0.001 0.000 0.304 73 N C -2.545 172.937 175.510 -0.048 0.000 1.135 73 N CA -1.604 51.538 53.050 0.155 0.000 0.817 73 N CB 1.507 40.025 38.487 0.051 0.000 1.294 73 N HN 0.216 nan 8.380 nan 0.000 0.497 74 P HA -0.072 nan 4.420 nan 0.000 0.264 74 P C 0.480 177.604 177.300 -0.292 0.000 1.179 74 P CA 1.139 63.755 63.100 -0.807 0.000 0.763 74 P CB 0.184 31.469 31.700 -0.692 0.000 0.806 75 T N -1.666 112.752 114.554 -0.227 0.000 6.157 75 T HA -0.251 4.100 4.350 0.001 0.000 0.281 75 T C 0.149 174.917 174.700 0.114 0.000 2.039 75 T CA 1.037 63.103 62.100 -0.057 0.000 3.312 75 T CB -2.483 66.393 68.868 0.012 0.000 1.589 75 T HN 0.521 nan 8.240 nan 0.000 1.129 76 E N 0.117 120.374 120.200 0.094 0.000 2.371 76 E HA 0.534 4.884 4.350 0.001 0.000 0.257 76 E C 0.207 176.906 176.600 0.165 0.000 1.134 76 E CA -0.650 55.833 56.400 0.137 0.000 0.919 76 E CB 1.229 31.014 29.700 0.142 0.000 1.025 76 E HN 0.331 nan 8.360 nan 0.000 0.438 77 V N 3.043 123.040 119.914 0.138 0.000 2.407 77 V HA 0.332 4.452 4.120 0.001 0.000 0.278 77 V C 0.225 176.410 176.094 0.151 0.000 1.037 77 V CA -0.399 61.958 62.300 0.096 0.000 0.900 77 V CB 0.363 32.140 31.823 -0.076 0.000 0.983 77 V HN 0.468 nan 8.190 nan 0.000 0.459 78 I N 0.510 121.165 120.570 0.142 0.000 2.846 78 I HA 0.784 4.954 4.170 0.001 0.000 0.307 78 I C -1.027 175.178 176.117 0.146 0.000 1.053 78 I CA -0.727 60.676 61.300 0.173 0.000 1.050 78 I CB 2.450 40.561 38.000 0.185 0.000 1.239 78 I HN 0.330 nan 8.210 nan 0.000 0.439 79 D N 3.665 124.145 120.400 0.133 0.000 2.198 79 D HA 0.557 5.198 4.640 0.001 0.000 0.247 79 D C -0.781 175.520 176.300 0.001 0.000 1.010 79 D CA -0.246 53.802 54.000 0.081 0.000 0.880 79 D CB 2.783 43.618 40.800 0.059 0.000 1.209 79 D HN 0.346 nan 8.370 nan 0.000 0.451 80 V N 1.855 121.717 119.914 -0.088 0.000 2.407 80 V HA 0.522 4.643 4.120 0.001 0.000 0.291 80 V C 0.121 175.894 176.094 -0.534 0.000 1.018 80 V CA -0.709 61.442 62.300 -0.248 0.000 0.842 80 V CB 1.498 33.228 31.823 -0.155 0.000 0.996 80 V HN 0.466 nan 8.190 nan 0.000 0.426 81 V N 1.557 121.200 119.914 -0.452 0.000 3.159 81 V HA 0.738 4.859 4.120 0.001 0.000 0.308 81 V C -1.102 174.767 176.094 -0.376 0.000 1.190 81 V CA -0.943 61.137 62.300 -0.366 0.000 1.037 81 V CB 2.239 33.965 31.823 -0.162 0.000 1.060 81 V HN 0.458 nan 8.190 nan 0.000 0.437 82 F N 0.529 120.393 119.950 -0.143 0.000 2.403 82 F HA 0.597 5.125 4.527 0.001 0.000 0.326 82 F C 1.064 176.834 175.800 -0.050 0.000 1.081 82 F CA -0.330 57.625 58.000 -0.075 0.000 1.041 82 F CB 1.206 40.177 39.000 -0.048 0.000 1.234 82 F HN 0.652 nan 8.300 nan 0.000 0.503 83 E N 0.000 120.315 120.200 0.192 0.000 2.725 83 E HA 0.000 4.351 4.350 0.001 0.000 0.291 83 E CA 0.000 56.458 56.400 0.097 0.000 0.976 83 E CB 0.000 29.745 29.700 0.075 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440