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 3mgp_1_A DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.605 176.600 0.008 0.000 0.988 37 K CA 0.000 56.288 56.287 0.002 0.000 0.838 37 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 38 P HA 0.131 nan 4.420 nan 0.000 0.275 38 P C -1.144 176.176 177.300 0.033 0.000 1.266 38 P CA 0.132 63.240 63.100 0.013 0.000 0.793 38 P CB 0.562 32.259 31.700 -0.005 0.000 1.074 39 H N 0.629 119.644 119.070 -0.092 0.000 2.744 39 H HA 0.422 4.977 4.556 -0.001 0.000 0.339 39 H C -0.886 174.326 175.328 -0.195 0.000 1.004 39 H CA -0.637 55.320 56.048 -0.152 0.000 1.257 39 H CB 1.423 31.075 29.762 -0.183 0.000 1.552 39 H HN 0.381 nan 8.280 nan 0.000 0.522 40 R N 4.337 124.414 120.500 -0.704 0.000 2.621 40 R HA 0.247 4.587 4.340 -0.001 0.000 0.292 40 R C -1.074 174.854 176.300 -0.620 0.000 0.969 40 R CA -0.804 54.974 56.100 -0.536 0.000 0.887 40 R CB 2.134 32.299 30.300 -0.225 0.000 1.180 40 R HN 0.489 nan 8.270 nan 0.000 0.450 41 Y N 1.904 122.044 120.300 -0.266 0.000 2.304 41 Y HA 0.230 4.779 4.550 -0.001 0.000 0.327 41 Y C 1.040 176.886 175.900 -0.090 0.000 1.209 41 Y CA -0.629 57.383 58.100 -0.146 0.000 1.299 41 Y CB 0.791 39.218 38.460 -0.056 0.000 1.249 41 Y HN 0.182 nan 8.280 nan 0.000 0.519 42 R N 2.515 123.089 120.500 0.123 0.000 2.694 42 R HA 0.140 4.479 4.340 -0.001 0.000 0.268 42 R C -2.559 173.770 176.300 0.048 0.000 1.061 42 R CA -1.722 54.410 56.100 0.053 0.000 1.133 42 R CB -0.391 29.933 30.300 0.041 0.000 1.020 42 R HN 0.376 nan 8.270 nan 0.000 0.475 43 P HA 0.007 nan 4.420 nan 0.000 0.263 43 P C 0.677 177.985 177.300 0.012 0.000 1.195 43 P CA 0.991 64.102 63.100 0.018 0.000 0.762 43 P CB 0.398 32.104 31.700 0.011 0.000 0.799 44 G N 2.360 111.164 108.800 0.006 0.000 2.259 44 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 44 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 44 G C 1.218 176.106 174.900 -0.020 0.000 1.001 44 G CA 0.390 45.487 45.100 -0.005 0.000 0.627 44 G HN 0.438 nan 8.290 nan 0.000 0.501 45 T N 1.068 115.607 114.554 -0.024 0.000 2.777 45 T HA 0.015 4.365 4.350 -0.001 0.000 0.266 45 T C 2.457 177.079 174.700 -0.129 0.000 1.040 45 T CA 1.961 64.015 62.100 -0.076 0.000 1.141 45 T CB -0.152 68.669 68.868 -0.079 0.000 0.868 45 T HN 0.386 nan 8.240 nan 0.000 0.444 46 V N 1.508 121.362 119.914 -0.099 0.000 2.719 46 V HA 0.041 4.160 4.120 -0.001 0.000 0.252 46 V C 2.846 178.912 176.094 -0.046 0.000 1.065 46 V CA 1.053 63.297 62.300 -0.093 0.000 1.086 46 V CB -1.236 30.567 31.823 -0.034 0.000 0.700 46 V HN 0.477 nan 8.190 nan 0.000 0.467 47 A N 0.614 123.418 122.820 -0.026 0.000 1.851 47 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 47 A C 2.122 179.697 177.584 -0.016 0.000 1.195 47 A CA 1.837 53.867 52.037 -0.012 0.000 0.622 47 A CB -0.700 18.293 19.000 -0.013 0.000 0.831 47 A HN 0.375 nan 8.150 nan 0.000 0.444 48 L N -0.360 120.845 121.223 -0.030 0.000 2.043 48 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 48 L C 2.539 179.381 176.870 -0.046 0.000 1.075 48 L CA 2.272 57.091 54.840 -0.034 0.000 0.752 48 L CB -1.125 40.910 42.059 -0.041 0.000 0.891 48 L HN 0.514 nan 8.230 nan 0.000 0.432 49 R N -0.445 120.012 120.500 -0.072 0.000 2.096 49 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 49 R C 2.168 178.414 176.300 -0.091 0.000 1.127 49 R CA 1.464 57.508 56.100 -0.095 0.000 0.968 49 R CB 0.006 30.226 30.300 -0.133 0.000 0.861 49 R HN 0.476 nan 8.270 nan 0.000 0.440 50 E N -0.062 120.112 120.200 -0.044 0.000 2.046 50 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 50 E C 2.019 178.665 176.600 0.076 0.000 0.982 50 E CA 1.338 57.742 56.400 0.006 0.000 0.800 50 E CB -0.092 29.709 29.700 0.168 0.000 0.756 50 E HN 0.332 nan 8.360 nan 0.000 0.449 51 I N 1.220 121.831 120.570 0.067 0.000 2.145 51 I HA -0.373 3.797 4.170 -0.001 0.000 0.244 51 I C 2.540 178.671 176.117 0.024 0.000 1.075 51 I CA 1.454 62.788 61.300 0.058 0.000 1.332 51 I CB -0.335 37.675 38.000 0.018 0.000 1.033 51 I HN 0.075 nan 8.210 nan 0.000 0.410 52 R N 0.020 120.506 120.500 -0.024 0.000 2.081 52 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 52 R C 2.469 178.718 176.300 -0.084 0.000 1.131 52 R CA 1.276 57.348 56.100 -0.046 0.000 0.960 52 R CB -0.449 29.817 30.300 -0.056 0.000 0.856 52 R HN 0.372 nan 8.270 nan 0.000 0.436 53 R N 0.343 120.743 120.500 -0.165 0.000 2.073 53 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 53 R C 1.817 177.931 176.300 -0.310 0.000 1.134 53 R CA 1.728 57.648 56.100 -0.301 0.000 0.952 53 R CB -0.246 29.743 30.300 -0.519 0.000 0.850 53 R HN 0.283 nan 8.270 nan 0.000 0.433 54 Y N 0.220 120.502 120.300 -0.030 0.000 2.395 54 Y HA -0.039 4.511 4.550 -0.001 0.000 0.293 54 Y C 2.349 178.236 175.900 -0.022 0.000 1.123 54 Y CA 0.748 58.831 58.100 -0.028 0.000 1.227 54 Y CB 0.181 38.619 38.460 -0.037 0.000 1.012 54 Y HN 0.193 nan 8.280 nan 0.000 0.552 55 Q N -0.004 119.850 119.800 0.090 0.000 2.378 55 Q HA -0.134 4.206 4.340 -0.001 0.000 0.205 55 Q C 1.872 177.886 176.000 0.024 0.000 0.954 55 Q CA 0.785 56.620 55.803 0.052 0.000 0.901 55 Q CB 0.073 28.831 28.738 0.033 0.000 0.981 55 Q HN 0.344 nan 8.270 nan 0.000 0.483 56 K N 0.747 121.147 120.400 -0.000 0.000 2.116 56 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 56 K C 0.904 177.501 176.600 -0.004 0.000 1.052 56 K CA 0.711 56.989 56.287 -0.015 0.000 0.952 56 K CB 0.333 32.807 32.500 -0.043 0.000 0.729 56 K HN 0.138 nan 8.250 nan 0.000 0.446 57 S N -1.587 114.118 115.700 0.008 0.000 2.719 57 S HA 0.220 4.689 4.470 -0.001 0.000 0.285 57 S C 0.753 175.378 174.600 0.042 0.000 1.137 57 S CA -0.085 58.128 58.200 0.022 0.000 1.012 57 S CB 1.449 64.663 63.200 0.024 0.000 1.134 57 S HN 0.267 nan 8.310 nan 0.000 0.544 58 T N -3.415 111.162 114.554 0.037 0.000 3.130 58 T HA 0.175 4.525 4.350 -0.001 0.000 0.288 58 T C 0.259 174.975 174.700 0.026 0.000 0.936 58 T CA -0.155 61.963 62.100 0.030 0.000 0.897 58 T CB -0.342 68.537 68.868 0.017 0.000 1.178 58 T HN 0.786 nan 8.240 nan 0.000 0.543 59 E N 2.865 123.086 120.200 0.035 0.000 2.415 59 E HA 0.125 4.474 4.350 -0.001 0.000 0.262 59 E C -0.297 176.312 176.600 0.014 0.000 1.038 59 E CA -0.306 56.109 56.400 0.025 0.000 0.921 59 E CB 0.697 30.418 29.700 0.035 0.000 0.950 59 E HN 0.518 nan 8.360 nan 0.000 0.438 60 L N 3.147 124.361 121.223 -0.015 0.000 2.456 60 L HA -0.004 4.336 4.340 -0.001 0.000 0.272 60 L C 1.326 178.173 176.870 -0.038 0.000 1.189 60 L CA -0.119 54.693 54.840 -0.047 0.000 0.846 60 L CB 0.235 42.238 42.059 -0.092 0.000 1.111 60 L HN 0.579 nan 8.230 nan 0.000 0.475 61 L N 3.679 124.867 121.223 -0.057 0.000 2.701 61 L HA 0.291 4.631 4.340 -0.001 0.000 0.238 61 L C 0.350 177.186 176.870 -0.057 0.000 1.106 61 L CA -0.009 54.789 54.840 -0.071 0.000 0.898 61 L CB 0.364 42.340 42.059 -0.137 0.000 1.188 61 L HN 0.487 nan 8.230 nan 0.000 0.508 62 I N 0.380 120.923 120.570 -0.045 0.000 2.396 62 I HA 0.189 4.358 4.170 -0.001 0.000 0.292 62 I C 0.353 176.465 176.117 -0.007 0.000 0.999 62 I CA -0.537 60.763 61.300 -0.000 0.000 1.310 62 I CB 1.092 39.129 38.000 0.062 0.000 1.404 62 I HN 0.021 nan 8.210 nan 0.000 0.496 63 R N 4.548 125.063 120.500 0.025 0.000 2.590 63 R HA 0.083 4.423 4.340 -0.001 0.000 0.274 63 R C 0.842 177.173 176.300 0.051 0.000 1.061 63 R CA -0.218 55.898 56.100 0.027 0.000 1.081 63 R CB 0.518 30.837 30.300 0.030 0.000 0.984 63 R HN 0.510 nan 8.270 nan 0.000 0.448 64 K N 1.376 121.795 120.400 0.031 0.000 2.057 64 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 64 K C 1.837 178.494 176.600 0.094 0.000 1.049 64 K CA 1.325 57.638 56.287 0.044 0.000 0.931 64 K CB -0.152 32.356 32.500 0.015 0.000 0.714 64 K HN 0.391 nan 8.250 nan 0.000 0.440 65 L N 1.301 122.560 121.223 0.061 0.000 2.005 65 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 65 L C -1.299 175.598 176.870 0.046 0.000 1.072 65 L CA 1.633 56.499 54.840 0.044 0.000 0.744 65 L CB -0.882 41.192 42.059 0.025 0.000 0.895 65 L HN 0.009 nan 8.230 nan 0.000 0.433 66 P HA -0.232 nan 4.420 nan 0.000 0.216 66 P C 1.628 178.949 177.300 0.035 0.000 1.150 66 P CA 1.694 64.817 63.100 0.038 0.000 0.843 66 P CB -0.234 31.498 31.700 0.054 0.000 0.787 67 F N -0.001 119.927 119.950 -0.037 0.000 2.146 67 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 67 F C 2.555 178.305 175.800 -0.083 0.000 1.096 67 F CA 1.480 59.453 58.000 -0.046 0.000 1.275 67 F CB -0.501 38.479 39.000 -0.033 0.000 1.008 67 F HN -0.147 nan 8.300 nan 0.000 0.480 68 Q N 0.018 119.880 119.800 0.103 0.000 2.050 68 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 68 Q C 2.446 178.351 176.000 -0.158 0.000 0.980 68 Q CA 1.629 57.407 55.803 -0.042 0.000 0.840 68 Q CB -0.098 28.634 28.738 -0.011 0.000 0.898 68 Q HN 0.338 nan 8.270 nan 0.000 0.424 69 R N -0.097 120.340 120.500 -0.105 0.000 2.097 69 R HA -0.206 4.134 4.340 -0.001 0.000 0.236 69 R C 2.411 178.615 176.300 -0.160 0.000 1.135 69 R CA 1.592 57.625 56.100 -0.111 0.000 0.934 69 R CB -0.680 29.579 30.300 -0.068 0.000 0.846 69 R HN 0.275 nan 8.270 nan 0.000 0.431 70 L N 0.967 122.069 121.223 -0.202 0.000 2.042 70 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 70 L C 2.208 178.906 176.870 -0.288 0.000 1.076 70 L CA 1.533 56.227 54.840 -0.243 0.000 0.749 70 L CB -0.394 41.485 42.059 -0.300 0.000 0.893 70 L HN -0.056 nan 8.230 nan 0.000 0.432 71 V N 0.067 119.741 119.914 -0.400 0.000 2.233 71 V HA -0.360 3.759 4.120 -0.001 0.000 0.247 71 V C 2.720 178.646 176.094 -0.280 0.000 1.050 71 V CA 2.413 64.491 62.300 -0.370 0.000 1.010 71 V CB -0.665 30.885 31.823 -0.455 0.000 0.637 71 V HN 0.479 nan 8.190 nan 0.000 0.444 72 R N -0.403 119.890 120.500 -0.346 0.000 2.103 72 R HA -0.226 4.113 4.340 -0.001 0.000 0.242 72 R C 2.423 178.689 176.300 -0.057 0.000 1.142 72 R CA 1.832 57.828 56.100 -0.173 0.000 0.960 72 R CB -0.424 29.786 30.300 -0.150 0.000 0.858 72 R HN 0.634 nan 8.270 nan 0.000 0.439 73 E N 0.988 121.129 120.200 -0.099 0.000 2.077 73 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 73 E C 1.956 178.492 176.600 -0.107 0.000 0.989 73 E CA 1.222 57.569 56.400 -0.090 0.000 0.800 73 E CB -0.009 29.632 29.700 -0.099 0.000 0.746 73 E HN 0.323 nan 8.360 nan 0.000 0.452 74 I N 0.833 121.339 120.570 -0.107 0.000 2.252 74 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 74 I C 2.593 178.640 176.117 -0.117 0.000 1.102 74 I CA 0.985 62.213 61.300 -0.119 0.000 1.385 74 I CB -0.262 37.715 38.000 -0.038 0.000 1.064 74 I HN 0.127 nan 8.210 nan 0.000 0.414 75 A N 0.063 122.930 122.820 0.078 0.000 1.902 75 A HA -0.299 4.021 4.320 -0.001 0.000 0.217 75 A C 2.227 179.872 177.584 0.101 0.000 1.181 75 A CA 1.878 54.067 52.037 0.253 0.000 0.623 75 A CB -0.669 18.606 19.000 0.458 0.000 0.818 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 Q N 0.434 120.246 119.800 0.020 0.000 2.197 76 Q HA -0.215 4.125 4.340 -0.001 0.000 0.207 76 Q C 0.964 176.903 176.000 -0.102 0.000 0.984 76 Q CA 2.147 57.938 55.803 -0.020 0.000 0.869 76 Q CB -0.343 28.378 28.738 -0.029 0.000 0.906 76 Q HN 0.663 nan 8.270 nan 0.000 0.426 77 D N -1.238 119.002 120.400 -0.267 0.000 2.348 77 D HA -0.081 4.558 4.640 -0.001 0.000 0.216 77 D C 0.920 177.000 176.300 -0.367 0.000 0.970 77 D CA 0.726 54.505 54.000 -0.370 0.000 0.889 77 D CB -0.031 40.450 40.800 -0.531 0.000 0.912 77 D HN 0.403 nan 8.370 nan 0.000 0.524 78 F N 0.069 120.026 119.950 0.012 0.000 2.559 78 F HA 0.247 4.774 4.527 -0.001 0.000 0.286 78 F C 1.199 177.000 175.800 0.003 0.000 1.108 78 F CA -0.022 57.981 58.000 0.006 0.000 1.436 78 F CB 0.769 39.774 39.000 0.008 0.000 1.130 78 F HN -0.330 nan 8.300 nan 0.000 0.584 79 K N 0.419 120.908 120.400 0.149 0.000 2.569 79 K HA 0.228 4.547 4.320 -0.001 0.000 0.259 79 K C -0.997 175.635 176.600 0.053 0.000 0.932 79 K CA -0.438 55.899 56.287 0.083 0.000 0.833 79 K CB 1.840 34.384 32.500 0.074 0.000 1.340 79 K HN -0.002 nan 8.250 nan 0.000 0.429 80 T N -0.284 114.289 114.554 0.032 0.000 2.918 80 T HA 0.245 4.595 4.350 -0.001 0.000 0.283 80 T C 0.077 174.793 174.700 0.026 0.000 1.001 80 T CA -0.238 61.877 62.100 0.024 0.000 1.041 80 T CB 0.987 69.862 68.868 0.012 0.000 1.028 80 T HN 0.714 nan 8.240 nan 0.000 0.511 81 D N 0.102 120.520 120.400 0.031 0.000 2.746 81 D HA -0.139 4.500 4.640 -0.001 0.000 0.241 81 D C -0.847 175.470 176.300 0.029 0.000 1.140 81 D CA 0.428 54.446 54.000 0.030 0.000 0.707 81 D CB -1.366 39.445 40.800 0.018 0.000 1.034 81 D HN 0.637 nan 8.370 nan 0.000 0.423 82 L N 0.817 122.072 121.223 0.053 0.000 2.334 82 L HA 0.569 4.909 4.340 -0.001 0.000 0.275 82 L C 1.251 178.163 176.870 0.071 0.000 1.036 82 L CA -0.803 54.051 54.840 0.023 0.000 0.807 82 L CB 1.485 43.552 42.059 0.015 0.000 1.231 82 L HN -0.001 nan 8.230 nan 0.000 0.438 83 R N 1.411 121.909 120.500 -0.005 0.000 2.828 83 R HA 0.621 4.961 4.340 -0.001 0.000 0.264 83 R C -1.585 174.696 176.300 -0.031 0.000 1.022 83 R CA -0.688 55.456 56.100 0.072 0.000 1.021 83 R CB 1.927 32.251 30.300 0.040 0.000 1.163 83 R HN 0.263 nan 8.270 nan 0.000 0.494 84 F N 0.868 120.833 119.950 0.025 0.000 2.507 84 F HA 0.255 4.782 4.527 -0.000 0.000 0.328 84 F C 0.304 176.121 175.800 0.028 0.000 1.136 84 F CA -0.651 57.367 58.000 0.030 0.000 0.930 84 F CB 2.000 41.023 39.000 0.039 0.000 1.166 84 F HN 0.243 nan 8.300 nan 0.000 0.436 85 Q N 0.958 120.836 119.800 0.130 0.000 2.414 85 Q HA -0.008 4.332 4.340 -0.001 0.000 0.288 85 Q C 1.314 177.405 176.000 0.152 0.000 1.086 85 Q CA 0.636 56.504 55.803 0.108 0.000 0.943 85 Q CB 0.881 29.658 28.738 0.064 0.000 1.282 85 Q HN 0.838 nan 8.270 nan 0.000 0.438 86 S N 0.182 115.945 115.700 0.105 0.000 2.428 86 S HA -0.122 4.347 4.470 -0.001 0.000 0.230 86 S C 1.716 176.366 174.600 0.084 0.000 1.014 86 S CA 1.238 59.493 58.200 0.093 0.000 0.957 86 S CB -0.044 63.194 63.200 0.062 0.000 0.784 86 S HN 0.664 nan 8.310 nan 0.000 0.499 87 S N 1.190 116.934 115.700 0.074 0.000 2.489 87 S HA 0.329 4.799 4.470 -0.001 0.000 0.228 87 S C 1.980 176.630 174.600 0.083 0.000 0.995 87 S CA 0.488 58.725 58.200 0.061 0.000 0.934 87 S CB -0.558 62.669 63.200 0.044 0.000 0.771 87 S HN 0.732 nan 8.310 nan 0.000 0.522 88 A N 1.587 124.482 122.820 0.124 0.000 1.929 88 A HA 0.146 4.465 4.320 -0.001 0.000 0.216 88 A C 2.286 180.002 177.584 0.219 0.000 1.176 88 A CA 1.454 53.596 52.037 0.177 0.000 0.628 88 A CB -0.808 18.328 19.000 0.227 0.000 0.816 88 A HN 0.447 nan 8.150 nan 0.000 0.444 89 V N -0.434 119.601 119.914 0.203 0.000 2.407 89 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 89 V C 2.582 178.731 176.094 0.092 0.000 1.041 89 V CA 1.521 63.915 62.300 0.157 0.000 1.040 89 V CB -0.675 31.203 31.823 0.093 0.000 0.671 89 V HN 0.438 nan 8.190 nan 0.000 0.455 90 M N 0.478 120.108 119.600 0.048 0.000 2.106 90 M HA -0.185 4.294 4.480 -0.001 0.000 0.259 90 M C 2.397 178.691 176.300 -0.010 0.000 1.068 90 M CA 2.366 57.661 55.300 -0.008 0.000 1.100 90 M CB -1.358 31.243 32.600 0.003 0.000 1.351 90 M HN 0.427 nan 8.290 nan 0.000 0.404 91 A N -0.159 122.682 122.820 0.035 0.000 1.898 91 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 91 A C 2.301 179.918 177.584 0.054 0.000 1.181 91 A CA 1.205 53.266 52.037 0.040 0.000 0.620 91 A CB -0.860 18.172 19.000 0.054 0.000 0.819 91 A HN 0.468 nan 8.150 nan 0.000 0.442 92 L N -1.039 120.248 121.223 0.107 0.000 2.083 92 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 92 L C 2.904 179.856 176.870 0.138 0.000 1.083 92 L CA 1.716 56.663 54.840 0.177 0.000 0.752 92 L CB -0.353 41.884 42.059 0.296 0.000 0.899 92 L HN 0.551 nan 8.230 nan 0.000 0.433 93 Q N -0.490 119.240 119.800 -0.115 0.000 2.049 93 Q HA -0.189 4.150 4.340 -0.001 0.000 0.198 93 Q C 2.142 177.995 176.000 -0.244 0.000 0.971 93 Q CA 1.031 56.490 55.803 -0.573 0.000 0.833 93 Q CB 0.196 28.394 28.738 -0.899 0.000 0.896 93 Q HN 0.361 nan 8.270 nan 0.000 0.434 94 E N 0.289 120.414 120.200 -0.124 0.000 2.070 94 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 94 E C 1.786 178.386 176.600 -0.000 0.000 1.004 94 E CA 1.388 57.757 56.400 -0.051 0.000 0.805 94 E CB -0.257 29.430 29.700 -0.023 0.000 0.744 94 E HN 0.429 nan 8.360 nan 0.000 0.451 95 A N 0.547 123.382 122.820 0.026 0.000 1.929 95 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 95 A C 2.505 180.152 177.584 0.105 0.000 1.176 95 A CA 1.603 53.677 52.037 0.062 0.000 0.628 95 A CB -0.338 18.697 19.000 0.058 0.000 0.816 95 A HN 0.161 nan 8.150 nan 0.000 0.444 96 S N -0.236 115.533 115.700 0.115 0.000 2.357 96 S HA -0.119 4.350 4.470 -0.001 0.000 0.221 96 S C 1.867 176.586 174.600 0.199 0.000 1.031 96 S CA 1.344 59.659 58.200 0.191 0.000 0.982 96 S CB -0.290 63.102 63.200 0.320 0.000 0.853 96 S HN 0.691 nan 8.310 nan 0.000 0.458 97 E N 1.485 121.744 120.200 0.098 0.000 2.110 97 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 97 E C 2.315 178.970 176.600 0.093 0.000 0.988 97 E CA 0.956 57.406 56.400 0.083 0.000 0.804 97 E CB -0.255 29.446 29.700 0.002 0.000 0.745 97 E HN 0.492 nan 8.360 nan 0.000 0.458 98 A N 1.173 124.044 122.820 0.086 0.000 1.933 98 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 98 A C 2.052 179.698 177.584 0.104 0.000 1.175 98 A CA 1.434 53.520 52.037 0.082 0.000 0.628 98 A CB -0.739 18.304 19.000 0.072 0.000 0.814 98 A HN 0.408 nan 8.150 nan 0.000 0.444 99 Y N 0.268 120.581 120.300 0.023 0.000 2.163 99 Y HA -0.100 4.450 4.550 -0.001 0.000 0.288 99 Y C 1.916 177.810 175.900 -0.011 0.000 1.136 99 Y CA 1.871 59.975 58.100 0.006 0.000 1.147 99 Y CB -0.255 38.211 38.460 0.009 0.000 0.987 99 Y HN 0.195 nan 8.280 nan 0.000 0.509 100 L N -1.177 120.058 121.223 0.020 0.000 2.109 100 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 100 L C 2.345 179.218 176.870 0.005 0.000 1.086 100 L CA 0.768 55.542 54.840 -0.110 0.000 0.760 100 L CB -0.603 41.525 42.059 0.115 0.000 0.910 100 L HN 0.113 nan 8.230 nan 0.000 0.437 101 V N 0.281 120.270 119.914 0.124 0.000 2.287 101 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 101 V C 2.718 178.859 176.094 0.079 0.000 1.053 101 V CA 2.002 64.401 62.300 0.165 0.000 1.027 101 V CB -0.870 31.008 31.823 0.091 0.000 0.646 101 V HN 0.497 nan 8.190 nan 0.000 0.447 102 A N -0.629 122.172 122.820 -0.031 0.000 1.968 102 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 102 A C 2.105 179.602 177.584 -0.144 0.000 1.169 102 A CA 1.660 53.656 52.037 -0.068 0.000 0.638 102 A CB -0.430 18.528 19.000 -0.070 0.000 0.812 102 A HN 0.452 nan 8.150 nan 0.000 0.446 103 L N -1.222 119.813 121.223 -0.314 0.000 2.056 103 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 103 L C 2.099 178.792 176.870 -0.295 0.000 1.078 103 L CA 1.763 56.354 54.840 -0.415 0.000 0.749 103 L CB -0.789 40.832 42.059 -0.729 0.000 0.901 103 L HN 0.393 nan 8.230 nan 0.000 0.433 104 F N 0.195 120.072 119.950 -0.123 0.000 2.250 104 F HA -0.221 4.305 4.527 -0.001 0.000 0.301 104 F C 2.356 178.122 175.800 -0.056 0.000 1.077 104 F CA 1.378 59.334 58.000 -0.073 0.000 1.348 104 F CB -0.332 38.633 39.000 -0.058 0.000 1.040 104 F HN 0.215 nan 8.300 nan 0.000 0.509 105 E N 0.278 120.538 120.200 0.100 0.000 2.031 105 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 105 E C 1.780 178.392 176.600 0.020 0.000 0.994 105 E CA 1.500 57.930 56.400 0.050 0.000 0.800 105 E CB -0.148 29.565 29.700 0.023 0.000 0.752 105 E HN 0.331 nan 8.360 nan 0.000 0.447 106 D N -0.066 120.322 120.400 -0.020 0.000 2.144 106 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 106 D C 1.978 178.266 176.300 -0.020 0.000 0.978 106 D CA 1.226 55.207 54.000 -0.033 0.000 0.833 106 D CB -0.559 40.201 40.800 -0.066 0.000 0.961 106 D HN 0.100 nan 8.370 nan 0.000 0.470 107 T N 1.021 115.564 114.554 -0.018 0.000 2.684 107 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 107 T C 1.763 176.491 174.700 0.046 0.000 1.036 107 T CA 1.422 63.528 62.100 0.011 0.000 1.148 107 T CB -0.337 68.547 68.868 0.027 0.000 0.863 107 T HN 0.052 nan 8.240 nan 0.000 0.436 108 N N 0.908 119.648 118.700 0.067 0.000 2.104 108 N HA 0.001 4.741 4.740 -0.001 0.000 0.190 108 N C 1.786 177.323 175.510 0.046 0.000 1.024 108 N CA 1.000 54.085 53.050 0.059 0.000 0.853 108 N CB -0.561 37.961 38.487 0.059 0.000 1.008 108 N HN 0.339 nan 8.380 nan 0.000 0.424 109 L N -0.383 120.862 121.223 0.036 0.000 2.042 109 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 109 L C 2.422 179.323 176.870 0.052 0.000 1.076 109 L CA 1.072 55.934 54.840 0.036 0.000 0.749 109 L CB -0.501 41.566 42.059 0.014 0.000 0.893 109 L HN 0.308 nan 8.230 nan 0.000 0.432 110 C N -0.634 118.686 119.300 0.032 0.000 2.429 110 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 110 C C 3.118 178.159 174.990 0.086 0.000 1.262 110 C CA 0.508 59.552 59.018 0.044 0.000 1.733 110 C CB -1.109 26.636 27.740 0.008 0.000 2.010 110 C HN 0.634 nan 8.230 nan 0.000 0.483 111 A N 0.896 123.754 122.820 0.064 0.000 1.859 111 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 111 A C 1.988 179.610 177.584 0.064 0.000 1.198 111 A CA 2.042 54.114 52.037 0.059 0.000 0.629 111 A CB -0.746 18.283 19.000 0.048 0.000 0.830 111 A HN 0.572 nan 8.150 nan 0.000 0.446 112 I N -1.422 119.186 120.570 0.064 0.000 2.264 112 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 112 I C 2.460 178.620 176.117 0.072 0.000 1.111 112 I CA 1.904 63.237 61.300 0.056 0.000 1.382 112 I CB -0.490 37.541 38.000 0.050 0.000 1.060 112 I HN 0.567 nan 8.210 nan 0.000 0.418 113 H N 1.014 120.087 119.070 0.006 0.000 2.353 113 H HA -0.135 4.420 4.556 -0.001 0.000 0.298 113 H C 1.896 177.227 175.328 0.005 0.000 1.103 113 H CA 1.690 57.741 56.048 0.005 0.000 1.293 113 H CB 0.042 29.807 29.762 0.004 0.000 1.372 113 H HN 0.337 nan 8.280 nan 0.000 0.501 114 A N -0.124 122.728 122.820 0.052 0.000 2.327 114 A HA 0.165 4.485 4.320 -0.001 0.000 0.228 114 A C 0.603 178.176 177.584 -0.018 0.000 1.275 114 A CA 0.346 52.384 52.037 0.001 0.000 0.875 114 A CB -0.378 18.649 19.000 0.046 0.000 0.925 114 A HN 0.564 nan 8.150 nan 0.000 0.493 115 K N -1.131 119.252 120.400 -0.029 0.000 3.160 115 K HA -0.193 4.126 4.320 -0.001 0.000 0.280 115 K C 0.080 176.677 176.600 -0.004 0.000 1.154 115 K CA 1.105 57.378 56.287 -0.023 0.000 0.822 115 K CB -1.272 31.207 32.500 -0.035 0.000 1.239 115 K HN 0.681 nan 8.250 nan 0.000 0.489 116 R N -0.408 120.097 120.500 0.008 0.000 2.856 116 R HA 0.484 4.823 4.340 -0.001 0.000 0.258 116 R C 1.102 177.411 176.300 0.016 0.000 1.066 116 R CA -0.138 55.970 56.100 0.012 0.000 1.045 116 R CB 1.297 31.608 30.300 0.018 0.000 1.178 116 R HN 0.069 nan 8.270 nan 0.000 0.499 117 V N -3.296 116.627 119.914 0.014 0.000 3.398 117 V HA 0.271 4.390 4.120 -0.001 0.000 0.298 117 V C -0.155 175.948 176.094 0.015 0.000 1.496 117 V CA -0.156 62.152 62.300 0.014 0.000 1.044 117 V CB 1.042 32.870 31.823 0.008 0.000 0.880 117 V HN 0.565 nan 8.190 nan 0.000 0.443 118 T N 4.462 119.027 114.554 0.018 0.000 2.758 118 T HA 0.676 5.025 4.350 -0.001 0.000 0.285 118 T C -0.005 174.714 174.700 0.031 0.000 0.981 118 T CA -0.146 61.966 62.100 0.020 0.000 0.965 118 T CB 1.656 70.534 68.868 0.017 0.000 0.927 118 T HN 0.557 nan 8.240 nan 0.000 0.448 119 I N 1.570 122.164 120.570 0.041 0.000 2.588 119 I HA 0.527 4.696 4.170 -0.001 0.000 0.283 119 I C -0.214 175.938 176.117 0.058 0.000 1.119 119 I CA -0.270 61.068 61.300 0.062 0.000 1.419 119 I CB 0.346 38.408 38.000 0.105 0.000 1.394 119 I HN 0.482 nan 8.210 nan 0.000 0.562 120 M N 5.455 125.086 119.600 0.052 0.000 2.727 120 M HA 0.414 4.894 4.480 -0.001 0.000 0.300 120 M C -1.924 174.400 176.300 0.040 0.000 1.246 120 M CA -1.584 53.742 55.300 0.043 0.000 0.835 120 M CB 1.971 34.590 32.600 0.032 0.000 1.755 120 M HN 0.273 nan 8.290 nan 0.000 0.473 121 P HA -0.193 nan 4.420 nan 0.000 0.217 121 P C 0.685 177.994 177.300 0.014 0.000 1.148 121 P CA 1.481 64.594 63.100 0.023 0.000 0.828 121 P CB -0.104 31.609 31.700 0.021 0.000 0.783 122 K N -0.971 119.439 120.400 0.017 0.000 2.211 122 K HA -0.119 4.201 4.320 -0.001 0.000 0.203 122 K C 1.268 177.874 176.600 0.012 0.000 1.050 122 K CA 1.463 57.758 56.287 0.014 0.000 0.945 122 K CB -0.664 31.846 32.500 0.018 0.000 0.732 122 K HN 0.065 nan 8.250 nan 0.000 0.451 123 D N 1.662 122.071 120.400 0.016 0.000 2.103 123 D HA -0.041 4.598 4.640 -0.001 0.000 0.199 123 D C 2.120 178.415 176.300 -0.008 0.000 0.978 123 D CA 1.019 55.027 54.000 0.013 0.000 0.829 123 D CB -0.092 40.726 40.800 0.030 0.000 0.981 123 D HN 0.251 nan 8.370 nan 0.000 0.464 124 I N 0.958 121.519 120.570 -0.015 0.000 2.286 124 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 124 I C 2.342 178.434 176.117 -0.042 0.000 1.115 124 I CA 1.149 62.417 61.300 -0.053 0.000 1.392 124 I CB -0.317 37.644 38.000 -0.066 0.000 1.065 124 I HN -0.001 nan 8.210 nan 0.000 0.418 125 Q N 0.261 120.049 119.800 -0.019 0.000 2.083 125 Q HA -0.192 4.148 4.340 -0.001 0.000 0.198 125 Q C 2.279 178.271 176.000 -0.013 0.000 0.969 125 Q CA 1.149 56.945 55.803 -0.012 0.000 0.838 125 Q CB -0.160 28.576 28.738 -0.003 0.000 0.900 125 Q HN 0.333 nan 8.270 nan 0.000 0.436 126 L N 0.894 122.109 121.223 -0.013 0.000 2.012 126 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 126 L C 2.165 179.017 176.870 -0.030 0.000 1.073 126 L CA 2.124 56.953 54.840 -0.019 0.000 0.748 126 L CB -0.949 41.100 42.059 -0.017 0.000 0.891 126 L HN 0.162 nan 8.230 nan 0.000 0.431 127 A N -0.211 122.586 122.820 -0.038 0.000 1.849 127 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 127 A C 2.398 179.958 177.584 -0.040 0.000 1.202 127 A CA 2.300 54.307 52.037 -0.050 0.000 0.629 127 A CB -0.712 18.244 19.000 -0.073 0.000 0.834 127 A HN 0.522 nan 8.150 nan 0.000 0.447 128 R N -1.257 119.223 120.500 -0.033 0.000 2.105 128 R HA -0.167 4.173 4.340 -0.001 0.000 0.239 128 R C 2.427 178.726 176.300 -0.002 0.000 1.135 128 R CA 1.559 57.654 56.100 -0.008 0.000 0.967 128 R CB -0.324 29.979 30.300 0.005 0.000 0.861 128 R HN 0.515 nan 8.270 nan 0.000 0.442 129 R N 1.663 122.158 120.500 -0.008 0.000 2.073 129 R HA -0.060 4.280 4.340 -0.001 0.000 0.234 129 R C 1.881 178.176 176.300 -0.009 0.000 1.134 129 R CA 1.619 57.715 56.100 -0.006 0.000 0.952 129 R CB -0.614 29.682 30.300 -0.007 0.000 0.850 129 R HN 0.221 nan 8.270 nan 0.000 0.433 130 I N 0.122 120.682 120.570 -0.018 0.000 2.353 130 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 130 I C 2.269 178.376 176.117 -0.015 0.000 1.119 130 I CA 1.072 62.359 61.300 -0.022 0.000 1.417 130 I CB -0.269 37.709 38.000 -0.036 0.000 1.078 130 I HN 0.138 nan 8.210 nan 0.000 0.421 131 R N 0.940 121.432 120.500 -0.013 0.000 2.293 131 R HA -0.068 4.272 4.340 -0.001 0.000 0.219 131 R C 1.402 177.707 176.300 0.009 0.000 1.091 131 R CA 0.828 56.927 56.100 -0.002 0.000 1.004 131 R CB -0.268 30.034 30.300 0.003 0.000 0.865 131 R HN 0.558 nan 8.270 nan 0.000 0.469 132 G N 0.487 109.290 108.800 0.006 0.000 2.136 132 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.242 132 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.242 132 G C 0.428 175.336 174.900 0.014 0.000 0.989 132 G CA 0.551 45.655 45.100 0.007 0.000 0.682 132 G HN 0.453 nan 8.290 nan 0.000 0.522 133 E N -0.748 119.465 120.200 0.021 0.000 2.140 133 E HA 0.101 4.450 4.350 -0.001 0.000 0.191 133 E C 2.654 179.265 176.600 0.019 0.000 0.973 133 E CA 0.414 56.831 56.400 0.028 0.000 0.829 133 E CB 0.030 29.765 29.700 0.059 0.000 0.781 133 E HN 0.514 nan 8.360 nan 0.000 0.466 134 R N 0.732 121.240 120.500 0.014 0.000 2.173 134 R HA 0.209 4.549 4.340 -0.001 0.000 0.208 134 R C 1.066 177.369 176.300 0.005 0.000 1.035 134 R CA 0.268 56.374 56.100 0.009 0.000 1.004 134 R CB 0.123 30.427 30.300 0.006 0.000 0.917 134 R HN -0.007 nan 8.270 nan 0.000 0.462 135 A N 0.000 122.822 122.820 0.004 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.038 52.037 0.002 0.000 0.836 135 A CB 0.000 19.000 19.000 0.000 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486