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 1zbb_1_E DATA FIRST_RESID 39 DATA SEQUENCE HRYRPGTVAL REIRRYQKST ELLIRKLPFQ RLVREIAQDF KTDLRFQSSA DATA SEQUENCE VMALQEASEA YLVALFEDTN LCAIHAKRVT IMPKDIQLAR RIRGERA 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.234 175.328 -0.157 0.000 0.993 39 H CA 0.000 55.967 56.048 -0.135 0.000 1.023 39 H CB 0.000 29.662 29.762 -0.166 0.000 1.292 40 R N 3.873 124.053 120.500 -0.533 0.000 2.621 40 R HA 0.275 4.615 4.340 -0.000 0.000 0.284 40 R C -1.033 175.004 176.300 -0.439 0.000 0.998 40 R CA -0.811 55.118 56.100 -0.285 0.000 0.895 40 R CB 2.256 32.476 30.300 -0.134 0.000 1.195 40 R HN 0.322 nan 8.270 nan 0.000 0.450 41 Y N 1.392 121.674 120.300 -0.031 0.000 2.301 41 Y HA 0.243 4.793 4.550 -0.000 0.000 0.328 41 Y C 1.159 177.040 175.900 -0.031 0.000 1.242 41 Y CA -0.134 57.962 58.100 -0.008 0.000 1.323 41 Y CB 0.826 39.326 38.460 0.067 0.000 1.266 41 Y HN 0.224 nan 8.280 nan 0.000 0.527 42 R N 2.330 122.909 120.500 0.132 0.000 2.679 42 R HA 0.187 4.527 4.340 -0.000 0.000 0.269 42 R C -2.493 173.848 176.300 0.068 0.000 1.076 42 R CA -1.691 54.445 56.100 0.061 0.000 1.160 42 R CB -0.223 30.100 30.300 0.039 0.000 1.054 42 R HN 0.337 nan 8.270 nan 0.000 0.507 43 P HA -0.007 nan 4.420 nan 0.000 0.262 43 P C 0.387 177.703 177.300 0.025 0.000 1.199 43 P CA 0.997 64.116 63.100 0.030 0.000 0.763 43 P CB 0.682 32.392 31.700 0.017 0.000 0.790 44 G N 2.445 111.258 108.800 0.022 0.000 2.284 44 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 44 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 44 G C 1.314 176.217 174.900 0.004 0.000 1.009 44 G CA 0.394 45.501 45.100 0.010 0.000 0.625 44 G HN 0.423 nan 8.290 nan 0.000 0.501 45 T N 1.100 115.665 114.554 0.017 0.000 2.746 45 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 45 T C 2.464 177.122 174.700 -0.070 0.000 1.039 45 T CA 2.031 64.125 62.100 -0.009 0.000 1.142 45 T CB -0.178 68.719 68.868 0.050 0.000 0.866 45 T HN 0.331 nan 8.240 nan 0.000 0.444 46 V N 1.474 121.355 119.914 -0.055 0.000 2.591 46 V HA -0.016 4.104 4.120 -0.000 0.000 0.249 46 V C 2.821 178.888 176.094 -0.045 0.000 1.053 46 V CA 1.261 63.512 62.300 -0.083 0.000 1.068 46 V CB -1.102 30.704 31.823 -0.029 0.000 0.689 46 V HN 0.485 nan 8.190 nan 0.000 0.462 47 A N 0.082 122.890 122.820 -0.020 0.000 1.902 47 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 47 A C 2.216 179.791 177.584 -0.016 0.000 1.181 47 A CA 1.723 53.753 52.037 -0.011 0.000 0.623 47 A CB -0.505 18.489 19.000 -0.010 0.000 0.818 47 A HN 0.489 nan 8.150 nan 0.000 0.443 48 L N -1.104 120.103 121.223 -0.027 0.000 2.093 48 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 48 L C 2.779 179.620 176.870 -0.048 0.000 1.085 48 L CA 1.573 56.395 54.840 -0.030 0.000 0.755 48 L CB -0.397 41.645 42.059 -0.029 0.000 0.904 48 L HN 0.472 nan 8.230 nan 0.000 0.435 49 R N 0.505 120.960 120.500 -0.075 0.000 2.096 49 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 49 R C 2.013 178.252 176.300 -0.102 0.000 1.127 49 R CA 1.673 57.710 56.100 -0.105 0.000 0.968 49 R CB -0.068 30.141 30.300 -0.152 0.000 0.861 49 R HN 0.434 nan 8.270 nan 0.000 0.440 50 E N 0.252 120.415 120.200 -0.061 0.000 2.106 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 50 E C 2.078 178.700 176.600 0.037 0.000 0.984 50 E CA 1.289 57.672 56.400 -0.028 0.000 0.806 50 E CB -0.089 29.682 29.700 0.118 0.000 0.750 50 E HN 0.398 nan 8.360 nan 0.000 0.458 51 I N 1.046 121.640 120.570 0.040 0.000 2.163 51 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 51 I C 2.495 178.620 176.117 0.013 0.000 1.085 51 I CA 1.331 62.661 61.300 0.049 0.000 1.347 51 I CB -0.235 37.774 38.000 0.016 0.000 1.044 51 I HN 0.038 nan 8.210 nan 0.000 0.408 52 R N 0.088 120.568 120.500 -0.033 0.000 2.096 52 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 52 R C 2.444 178.691 176.300 -0.089 0.000 1.127 52 R CA 1.307 57.376 56.100 -0.051 0.000 0.968 52 R CB -0.405 29.858 30.300 -0.061 0.000 0.861 52 R HN 0.361 nan 8.270 nan 0.000 0.440 53 R N 0.325 120.721 120.500 -0.172 0.000 2.070 53 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 53 R C 1.710 177.831 176.300 -0.299 0.000 1.137 53 R CA 1.698 57.616 56.100 -0.302 0.000 0.945 53 R CB -0.323 29.658 30.300 -0.531 0.000 0.845 53 R HN 0.273 nan 8.270 nan 0.000 0.430 54 Y N 0.538 120.820 120.300 -0.030 0.000 2.439 54 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 54 Y C 2.297 178.185 175.900 -0.020 0.000 1.130 54 Y CA 0.829 58.913 58.100 -0.026 0.000 1.254 54 Y CB 0.167 38.609 38.460 -0.031 0.000 1.000 54 Y HN 0.231 nan 8.280 nan 0.000 0.554 55 Q N 0.218 120.071 119.800 0.089 0.000 2.435 55 Q HA -0.122 4.218 4.340 -0.000 0.000 0.207 55 Q C 1.927 177.942 176.000 0.025 0.000 0.956 55 Q CA 0.710 56.546 55.803 0.054 0.000 0.917 55 Q CB 0.099 28.857 28.738 0.033 0.000 0.997 55 Q HN 0.424 nan 8.270 nan 0.000 0.497 56 K N 0.737 121.139 120.400 0.003 0.000 2.323 56 K HA 0.013 4.333 4.320 -0.000 0.000 0.197 56 K C 0.579 177.179 176.600 -0.001 0.000 1.043 56 K CA 0.380 56.661 56.287 -0.011 0.000 0.997 56 K CB 0.482 32.960 32.500 -0.037 0.000 0.807 56 K HN 0.078 nan 8.250 nan 0.000 0.497 57 S N -0.796 114.914 115.700 0.017 0.000 2.745 57 S HA 0.217 4.687 4.470 -0.000 0.000 0.292 57 S C 0.655 175.284 174.600 0.048 0.000 1.133 57 S CA -0.185 58.033 58.200 0.030 0.000 0.998 57 S CB 1.495 64.717 63.200 0.037 0.000 1.087 57 S HN 0.215 nan 8.310 nan 0.000 0.551 58 T N -3.052 111.525 114.554 0.038 0.000 3.058 58 T HA 0.186 4.536 4.350 -0.000 0.000 0.278 58 T C 0.389 175.104 174.700 0.025 0.000 0.974 58 T CA -0.199 61.919 62.100 0.030 0.000 0.893 58 T CB -0.332 68.546 68.868 0.016 0.000 1.138 58 T HN 0.805 nan 8.240 nan 0.000 0.529 59 E N 2.537 122.758 120.200 0.035 0.000 2.415 59 E HA 0.060 4.410 4.350 -0.000 0.000 0.262 59 E C -0.368 176.235 176.600 0.005 0.000 1.038 59 E CA -0.536 55.877 56.400 0.022 0.000 0.921 59 E CB 0.495 30.216 29.700 0.036 0.000 0.950 59 E HN 0.105 nan 8.360 nan 0.000 0.438 60 L N 2.974 124.181 121.223 -0.025 0.000 2.485 60 L HA -0.037 4.303 4.340 -0.000 0.000 0.275 60 L C 1.374 178.209 176.870 -0.058 0.000 1.207 60 L CA 0.446 55.248 54.840 -0.062 0.000 0.855 60 L CB -0.125 41.874 42.059 -0.101 0.000 1.114 60 L HN 0.685 nan 8.230 nan 0.000 0.485 61 L N 3.391 124.563 121.223 -0.085 0.000 2.590 61 L HA 0.260 4.600 4.340 -0.000 0.000 0.227 61 L C 0.549 177.368 176.870 -0.084 0.000 1.099 61 L CA 0.081 54.857 54.840 -0.106 0.000 0.872 61 L CB 0.109 42.064 42.059 -0.173 0.000 1.088 61 L HN 0.426 nan 8.230 nan 0.000 0.479 62 I N 0.376 120.900 120.570 -0.077 0.000 2.428 62 I HA 0.197 4.367 4.170 -0.000 0.000 0.296 62 I C 0.355 176.460 176.117 -0.019 0.000 0.985 62 I CA -0.744 60.538 61.300 -0.031 0.000 1.260 62 I CB 0.980 38.972 38.000 -0.012 0.000 1.389 62 I HN 0.024 nan 8.210 nan 0.000 0.484 63 R N 4.700 125.212 120.500 0.020 0.000 2.590 63 R HA 0.082 4.422 4.340 -0.000 0.000 0.274 63 R C 0.889 177.220 176.300 0.053 0.000 1.061 63 R CA -0.349 55.767 56.100 0.027 0.000 1.081 63 R CB 0.457 30.776 30.300 0.032 0.000 0.984 63 R HN 0.514 nan 8.270 nan 0.000 0.448 64 K N 1.756 122.178 120.400 0.038 0.000 2.002 64 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 64 K C 1.904 178.562 176.600 0.096 0.000 1.048 64 K CA 1.093 57.415 56.287 0.059 0.000 0.930 64 K CB -0.392 32.126 32.500 0.030 0.000 0.714 64 K HN 0.319 nan 8.250 nan 0.000 0.438 65 L N 1.809 123.067 121.223 0.059 0.000 2.017 65 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 65 L C -1.102 175.795 176.870 0.044 0.000 1.073 65 L CA 1.764 56.630 54.840 0.043 0.000 0.745 65 L CB -1.452 40.621 42.059 0.024 0.000 0.894 65 L HN 0.046 nan 8.230 nan 0.000 0.432 66 P HA -0.216 nan 4.420 nan 0.000 0.215 66 P C 1.697 179.030 177.300 0.055 0.000 1.153 66 P CA 1.547 64.672 63.100 0.041 0.000 0.853 66 P CB -0.250 31.480 31.700 0.051 0.000 0.788 67 F N 0.389 120.318 119.950 -0.035 0.000 2.171 67 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 67 F C 2.442 178.197 175.800 -0.075 0.000 1.090 67 F CA 1.523 59.497 58.000 -0.044 0.000 1.293 67 F CB -0.623 38.356 39.000 -0.035 0.000 1.013 67 F HN -0.122 nan 8.300 nan 0.000 0.486 68 Q N 0.110 119.946 119.800 0.060 0.000 2.124 68 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 68 Q C 2.308 178.189 176.000 -0.199 0.000 0.977 68 Q CA 1.526 57.278 55.803 -0.085 0.000 0.850 68 Q CB -0.084 28.644 28.738 -0.017 0.000 0.901 68 Q HN 0.408 nan 8.270 nan 0.000 0.429 69 R N -0.172 120.245 120.500 -0.138 0.000 2.092 69 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 69 R C 2.343 178.528 176.300 -0.192 0.000 1.119 69 R CA 0.953 56.971 56.100 -0.136 0.000 0.970 69 R CB -0.276 29.975 30.300 -0.081 0.000 0.864 69 R HN 0.251 nan 8.270 nan 0.000 0.440 70 L N 0.754 121.824 121.223 -0.254 0.000 2.056 70 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 70 L C 2.060 178.716 176.870 -0.356 0.000 1.078 70 L CA 1.522 56.188 54.840 -0.291 0.000 0.749 70 L CB -0.333 41.521 42.059 -0.341 0.000 0.901 70 L HN -0.123 nan 8.230 nan 0.000 0.433 71 V N 0.081 119.688 119.914 -0.513 0.000 2.287 71 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 71 V C 2.756 178.635 176.094 -0.359 0.000 1.053 71 V CA 2.233 64.245 62.300 -0.479 0.000 1.027 71 V CB -0.637 30.823 31.823 -0.604 0.000 0.646 71 V HN 0.465 nan 8.190 nan 0.000 0.447 72 R N -0.365 119.922 120.500 -0.355 0.000 2.081 72 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 72 R C 2.400 178.647 176.300 -0.089 0.000 1.131 72 R CA 1.811 57.796 56.100 -0.191 0.000 0.960 72 R CB -0.346 29.870 30.300 -0.140 0.000 0.856 72 R HN 0.678 nan 8.270 nan 0.000 0.436 73 E N 1.098 121.222 120.200 -0.126 0.000 2.051 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 73 E C 1.956 178.478 176.600 -0.131 0.000 0.991 73 E CA 1.203 57.538 56.400 -0.108 0.000 0.799 73 E CB -0.038 29.591 29.700 -0.118 0.000 0.748 73 E HN 0.285 nan 8.360 nan 0.000 0.449 74 I N 1.054 121.527 120.570 -0.161 0.000 2.226 74 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 74 I C 2.638 178.632 176.117 -0.204 0.000 1.100 74 I CA 1.065 62.231 61.300 -0.224 0.000 1.374 74 I CB -0.362 37.535 38.000 -0.172 0.000 1.057 74 I HN 0.207 nan 8.210 nan 0.000 0.413 75 A N 0.106 122.943 122.820 0.030 0.000 1.902 75 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 75 A C 2.317 179.998 177.584 0.160 0.000 1.181 75 A CA 1.905 54.094 52.037 0.253 0.000 0.623 75 A CB -0.773 18.497 19.000 0.450 0.000 0.818 75 A HN 0.523 nan 8.150 nan 0.000 0.443 76 Q N -0.441 119.402 119.800 0.071 0.000 2.135 76 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 76 Q C 1.090 177.085 176.000 -0.008 0.000 0.981 76 Q CA 1.918 57.746 55.803 0.041 0.000 0.856 76 Q CB -0.204 28.541 28.738 0.011 0.000 0.902 76 Q HN 0.587 nan 8.270 nan 0.000 0.425 77 D N -0.631 119.702 120.400 -0.113 0.000 2.264 77 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 77 D C 1.351 177.576 176.300 -0.125 0.000 0.966 77 D CA 0.910 54.806 54.000 -0.174 0.000 0.864 77 D CB -0.116 40.503 40.800 -0.303 0.000 0.933 77 D HN 0.359 nan 8.370 nan 0.000 0.499 78 F N -0.113 119.843 119.950 0.010 0.000 2.262 78 F HA 0.035 4.562 4.527 -0.000 0.000 0.292 78 F C 1.044 176.846 175.800 0.004 0.000 1.081 78 F CA 0.022 58.026 58.000 0.006 0.000 1.355 78 F CB 0.498 39.504 39.000 0.011 0.000 1.069 78 F HN -0.254 nan 8.300 nan 0.000 0.506 79 K N 0.676 121.203 120.400 0.211 0.000 2.588 79 K HA 0.204 4.524 4.320 -0.000 0.000 0.250 79 K C -0.484 176.162 176.600 0.077 0.000 0.972 79 K CA -0.540 55.814 56.287 0.111 0.000 0.821 79 K CB 0.844 33.392 32.500 0.081 0.000 1.249 79 K HN 0.063 nan 8.250 nan 0.000 0.442 80 T N 0.568 115.152 114.554 0.049 0.000 2.813 80 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 80 T C -0.275 174.444 174.700 0.030 0.000 1.036 80 T CA 0.154 62.276 62.100 0.037 0.000 1.044 80 T CB 0.289 69.171 68.868 0.024 0.000 0.993 80 T HN 0.687 nan 8.240 nan 0.000 0.535 81 D N -0.660 119.758 120.400 0.030 0.000 3.012 81 D HA -0.134 4.506 4.640 -0.000 0.000 0.222 81 D C -0.229 176.080 176.300 0.015 0.000 1.167 81 D CA 0.509 54.522 54.000 0.022 0.000 0.854 81 D CB -1.671 39.136 40.800 0.011 0.000 1.107 81 D HN 0.589 nan 8.370 nan 0.000 0.421 82 L N -0.170 121.070 121.223 0.028 0.000 2.399 82 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 82 L C 1.245 178.127 176.870 0.019 0.000 1.114 82 L CA -0.222 54.605 54.840 -0.021 0.000 0.804 82 L CB 0.914 42.940 42.059 -0.054 0.000 1.146 82 L HN -0.202 nan 8.230 nan 0.000 0.451 83 R N 1.009 121.474 120.500 -0.059 0.000 2.873 83 R HA 0.666 5.006 4.340 -0.000 0.000 0.264 83 R C -1.553 174.696 176.300 -0.084 0.000 1.026 83 R CA -0.658 55.460 56.100 0.030 0.000 1.002 83 R CB 1.885 32.192 30.300 0.012 0.000 1.174 83 R HN 0.255 nan 8.270 nan 0.000 0.488 84 F N 0.471 120.431 119.950 0.018 0.000 2.556 84 F HA 0.292 4.819 4.527 -0.000 0.000 0.314 84 F C 0.164 175.978 175.800 0.023 0.000 1.106 84 F CA -0.703 57.310 58.000 0.022 0.000 0.911 84 F CB 2.129 41.146 39.000 0.028 0.000 1.190 84 F HN 0.203 nan 8.300 nan 0.000 0.448 85 Q N 1.000 120.902 119.800 0.169 0.000 2.392 85 Q HA 0.109 4.449 4.340 -0.000 0.000 0.262 85 Q C 1.191 177.289 176.000 0.165 0.000 1.003 85 Q CA 0.374 56.250 55.803 0.122 0.000 0.888 85 Q CB 1.245 30.030 28.738 0.078 0.000 1.260 85 Q HN 0.885 nan 8.270 nan 0.000 0.435 86 S N 0.271 116.039 115.700 0.114 0.000 2.402 86 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 86 S C 1.830 176.487 174.600 0.095 0.000 1.021 86 S CA 1.413 59.673 58.200 0.101 0.000 0.974 86 S CB -0.229 63.011 63.200 0.068 0.000 0.800 86 S HN 0.684 nan 8.310 nan 0.000 0.484 87 S N 2.102 117.852 115.700 0.083 0.000 2.447 87 S HA 0.203 4.673 4.470 -0.000 0.000 0.233 87 S C 2.006 176.665 174.600 0.098 0.000 1.006 87 S CA 0.628 58.872 58.200 0.073 0.000 0.957 87 S CB -0.775 62.457 63.200 0.054 0.000 0.773 87 S HN 0.793 nan 8.310 nan 0.000 0.507 88 A N 1.641 124.546 122.820 0.142 0.000 1.898 88 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 88 A C 2.364 180.077 177.584 0.216 0.000 1.181 88 A CA 1.521 53.676 52.037 0.197 0.000 0.620 88 A CB -0.988 18.185 19.000 0.288 0.000 0.819 88 A HN 0.444 nan 8.150 nan 0.000 0.442 89 V N -0.086 119.943 119.914 0.192 0.000 2.358 89 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 89 V C 2.617 178.799 176.094 0.148 0.000 1.047 89 V CA 1.834 64.215 62.300 0.134 0.000 1.035 89 V CB -0.686 31.170 31.823 0.055 0.000 0.658 89 V HN 0.471 nan 8.190 nan 0.000 0.452 90 M N 0.114 119.769 119.600 0.091 0.000 2.175 90 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 90 M C 2.394 178.711 176.300 0.028 0.000 1.063 90 M CA 1.954 57.275 55.300 0.035 0.000 1.119 90 M CB -1.619 30.996 32.600 0.026 0.000 1.377 90 M HN 0.391 nan 8.290 nan 0.000 0.415 91 A N 0.398 123.256 122.820 0.064 0.000 1.877 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 91 A C 2.348 179.976 177.584 0.075 0.000 1.186 91 A CA 1.344 53.417 52.037 0.060 0.000 0.620 91 A CB -0.941 18.102 19.000 0.072 0.000 0.822 91 A HN 0.461 nan 8.150 nan 0.000 0.443 92 L N -1.054 120.251 121.223 0.137 0.000 2.083 92 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 92 L C 2.909 179.883 176.870 0.174 0.000 1.083 92 L CA 1.843 56.807 54.840 0.206 0.000 0.752 92 L CB -0.445 41.794 42.059 0.300 0.000 0.899 92 L HN 0.579 nan 8.230 nan 0.000 0.433 93 Q N -0.319 119.465 119.800 -0.027 0.000 2.079 93 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 93 Q C 2.146 177.960 176.000 -0.309 0.000 0.974 93 Q CA 1.134 56.555 55.803 -0.636 0.000 0.840 93 Q CB 0.205 28.438 28.738 -0.842 0.000 0.898 93 Q HN 0.382 nan 8.270 nan 0.000 0.430 94 E N 0.202 120.318 120.200 -0.139 0.000 2.051 94 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 94 E C 1.867 178.452 176.600 -0.025 0.000 0.991 94 E CA 1.195 57.551 56.400 -0.073 0.000 0.799 94 E CB -0.242 29.440 29.700 -0.030 0.000 0.748 94 E HN 0.455 nan 8.360 nan 0.000 0.449 95 A N 0.968 123.794 122.820 0.010 0.000 1.902 95 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 95 A C 2.512 180.149 177.584 0.089 0.000 1.181 95 A CA 1.798 53.865 52.037 0.051 0.000 0.623 95 A CB -0.482 18.551 19.000 0.056 0.000 0.818 95 A HN 0.168 nan 8.150 nan 0.000 0.443 96 S N -0.251 115.501 115.700 0.086 0.000 2.368 96 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 96 S C 1.861 176.541 174.600 0.133 0.000 1.030 96 S CA 1.473 59.764 58.200 0.153 0.000 0.999 96 S CB -0.297 63.049 63.200 0.244 0.000 0.844 96 S HN 0.688 nan 8.310 nan 0.000 0.459 97 E N 1.174 121.380 120.200 0.010 0.000 2.106 97 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 97 E C 2.359 178.980 176.600 0.035 0.000 0.984 97 E CA 0.897 57.301 56.400 0.006 0.000 0.806 97 E CB -0.224 29.436 29.700 -0.066 0.000 0.750 97 E HN 0.498 nan 8.360 nan 0.000 0.458 98 A N 1.013 123.858 122.820 0.043 0.000 1.930 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 98 A C 2.030 179.648 177.584 0.056 0.000 1.175 98 A CA 1.263 53.326 52.037 0.043 0.000 0.627 98 A CB -0.700 18.327 19.000 0.045 0.000 0.815 98 A HN 0.397 nan 8.150 nan 0.000 0.443 99 Y N 0.573 120.866 120.300 -0.010 0.000 2.145 99 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 99 Y C 1.901 177.769 175.900 -0.053 0.000 1.145 99 Y CA 1.887 59.973 58.100 -0.023 0.000 1.148 99 Y CB -0.353 38.099 38.460 -0.013 0.000 0.981 99 Y HN 0.204 nan 8.280 nan 0.000 0.507 100 L N -1.112 120.011 121.223 -0.166 0.000 2.056 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 100 L C 2.412 179.150 176.870 -0.222 0.000 1.078 100 L CA 1.109 55.761 54.840 -0.314 0.000 0.749 100 L CB -0.795 41.238 42.059 -0.045 0.000 0.901 100 L HN 0.129 nan 8.230 nan 0.000 0.433 101 V N 0.253 120.155 119.914 -0.021 0.000 2.287 101 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 101 V C 2.763 178.856 176.094 -0.001 0.000 1.053 101 V CA 1.939 64.284 62.300 0.075 0.000 1.027 101 V CB -0.860 30.995 31.823 0.053 0.000 0.646 101 V HN 0.495 nan 8.190 nan 0.000 0.447 102 A N -0.427 122.339 122.820 -0.090 0.000 1.933 102 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 102 A C 2.140 179.621 177.584 -0.171 0.000 1.175 102 A CA 2.005 53.982 52.037 -0.100 0.000 0.628 102 A CB -0.517 18.428 19.000 -0.092 0.000 0.814 102 A HN 0.469 nan 8.150 nan 0.000 0.444 103 L N -1.477 119.530 121.223 -0.360 0.000 2.093 103 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 103 L C 2.119 178.814 176.870 -0.291 0.000 1.085 103 L CA 1.701 56.288 54.840 -0.422 0.000 0.755 103 L CB -0.695 40.927 42.059 -0.729 0.000 0.904 103 L HN 0.396 nan 8.230 nan 0.000 0.435 104 F N 0.088 119.956 119.950 -0.136 0.000 2.216 104 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 104 F C 2.338 178.101 175.800 -0.061 0.000 1.085 104 F CA 1.185 59.135 58.000 -0.082 0.000 1.326 104 F CB -0.121 38.838 39.000 -0.068 0.000 1.027 104 F HN 0.195 nan 8.300 nan 0.000 0.497 105 E N 0.183 120.444 120.200 0.102 0.000 2.077 105 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 105 E C 1.650 178.266 176.600 0.026 0.000 0.989 105 E CA 1.438 57.871 56.400 0.054 0.000 0.800 105 E CB -0.146 29.568 29.700 0.023 0.000 0.746 105 E HN 0.328 nan 8.360 nan 0.000 0.452 106 D N -0.066 120.327 120.400 -0.012 0.000 2.144 106 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 106 D C 1.941 178.237 176.300 -0.006 0.000 0.978 106 D CA 1.176 55.162 54.000 -0.023 0.000 0.833 106 D CB -0.431 40.336 40.800 -0.055 0.000 0.961 106 D HN 0.081 nan 8.370 nan 0.000 0.470 107 T N 0.669 115.227 114.554 0.006 0.000 2.746 107 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 107 T C 1.746 176.486 174.700 0.067 0.000 1.039 107 T CA 1.254 63.378 62.100 0.040 0.000 1.142 107 T CB -0.286 68.632 68.868 0.083 0.000 0.866 107 T HN 0.057 nan 8.240 nan 0.000 0.444 108 N N 0.803 119.552 118.700 0.081 0.000 2.120 108 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 108 N C 1.608 177.148 175.510 0.050 0.000 1.024 108 N CA 0.795 53.884 53.050 0.065 0.000 0.852 108 N CB -0.516 38.007 38.487 0.058 0.000 1.003 108 N HN 0.092 nan 8.380 nan 0.000 0.424 109 L N 0.283 121.530 121.223 0.040 0.000 2.079 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 109 L C 2.363 179.265 176.870 0.053 0.000 1.081 109 L CA 1.059 55.921 54.840 0.036 0.000 0.752 109 L CB -1.141 40.925 42.059 0.011 0.000 0.896 109 L HN 0.323 nan 8.230 nan 0.000 0.433 110 C N -1.524 117.800 119.300 0.040 0.000 2.440 110 C HA -0.066 4.394 4.460 -0.000 0.000 0.278 110 C C 2.944 177.992 174.990 0.097 0.000 1.295 110 C CA 0.429 59.480 59.018 0.056 0.000 1.738 110 C CB -1.238 26.517 27.740 0.025 0.000 1.987 110 C HN 0.615 nan 8.230 nan 0.000 0.492 111 A N 0.570 123.434 122.820 0.073 0.000 1.877 111 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 111 A C 2.010 179.633 177.584 0.065 0.000 1.186 111 A CA 1.562 53.636 52.037 0.063 0.000 0.620 111 A CB -0.596 18.434 19.000 0.050 0.000 0.822 111 A HN 0.580 nan 8.150 nan 0.000 0.443 112 I N -1.382 119.230 120.570 0.069 0.000 2.286 112 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 112 I C 2.459 178.625 176.117 0.082 0.000 1.115 112 I CA 1.710 63.047 61.300 0.061 0.000 1.392 112 I CB -0.403 37.630 38.000 0.056 0.000 1.065 112 I HN 0.544 nan 8.210 nan 0.000 0.418 113 H N 1.186 120.261 119.070 0.009 0.000 2.387 113 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 113 H C 1.925 177.257 175.328 0.007 0.000 1.099 113 H CA 1.610 57.662 56.048 0.008 0.000 1.315 113 H CB 0.096 29.863 29.762 0.008 0.000 1.380 113 H HN 0.307 nan 8.280 nan 0.000 0.513 114 A N -0.034 122.807 122.820 0.036 0.000 2.302 114 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 114 A C 0.569 178.135 177.584 -0.031 0.000 1.243 114 A CA 0.350 52.375 52.037 -0.021 0.000 0.856 114 A CB -0.288 18.734 19.000 0.036 0.000 0.893 114 A HN 0.542 nan 8.150 nan 0.000 0.491 115 K N -1.100 119.280 120.400 -0.032 0.000 3.192 115 K HA -0.162 4.158 4.320 -0.000 0.000 0.278 115 K C -0.255 176.342 176.600 -0.005 0.000 1.164 115 K CA 0.885 57.159 56.287 -0.023 0.000 0.816 115 K CB -1.260 31.218 32.500 -0.036 0.000 1.256 115 K HN 0.659 nan 8.250 nan 0.000 0.497 116 R N -0.335 120.170 120.500 0.008 0.000 2.892 116 R HA 0.444 4.784 4.340 -0.000 0.000 0.265 116 R C 1.092 177.401 176.300 0.015 0.000 1.025 116 R CA -0.226 55.881 56.100 0.012 0.000 0.982 116 R CB 1.539 31.849 30.300 0.017 0.000 1.185 116 R HN 0.050 nan 8.270 nan 0.000 0.484 117 V N -3.152 116.769 119.914 0.012 0.000 3.477 117 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 117 V C 0.061 176.161 176.094 0.010 0.000 1.433 117 V CA -0.005 62.302 62.300 0.011 0.000 1.052 117 V CB 1.085 32.912 31.823 0.006 0.000 0.895 117 V HN 0.552 nan 8.190 nan 0.000 0.438 118 T N 4.677 119.238 114.554 0.012 0.000 2.758 118 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 118 T C 0.024 174.738 174.700 0.023 0.000 0.981 118 T CA -0.135 61.971 62.100 0.011 0.000 0.965 118 T CB 1.475 70.348 68.868 0.010 0.000 0.927 118 T HN 0.534 nan 8.240 nan 0.000 0.448 119 I N 1.341 121.927 120.570 0.027 0.000 2.638 119 I HA 0.622 4.792 4.170 -0.000 0.000 0.286 119 I C -0.230 175.918 176.117 0.052 0.000 1.088 119 I CA -0.510 60.821 61.300 0.052 0.000 1.397 119 I CB 0.516 38.568 38.000 0.087 0.000 1.414 119 I HN 0.473 nan 8.210 nan 0.000 0.566 120 M N 4.568 124.202 119.600 0.057 0.000 2.658 120 M HA 0.402 4.882 4.480 -0.000 0.000 0.295 120 M C -2.020 174.312 176.300 0.053 0.000 1.248 120 M CA -1.438 53.892 55.300 0.049 0.000 0.843 120 M CB 2.211 34.833 32.600 0.036 0.000 1.749 120 M HN 0.251 nan 8.290 nan 0.000 0.464 121 P HA -0.214 nan 4.420 nan 0.000 0.216 121 P C 0.653 177.972 177.300 0.031 0.000 1.150 121 P CA 1.564 64.688 63.100 0.040 0.000 0.843 121 P CB -0.107 31.613 31.700 0.033 0.000 0.787 122 K N -1.048 119.370 120.400 0.030 0.000 2.209 122 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 122 K C 1.256 177.871 176.600 0.026 0.000 1.048 122 K CA 1.459 57.762 56.287 0.026 0.000 0.940 122 K CB -0.673 31.843 32.500 0.026 0.000 0.729 122 K HN 0.102 nan 8.250 nan 0.000 0.451 123 D N 1.587 122.007 120.400 0.033 0.000 2.123 123 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 123 D C 2.099 178.409 176.300 0.017 0.000 0.976 123 D CA 0.949 54.969 54.000 0.033 0.000 0.831 123 D CB -0.087 40.742 40.800 0.049 0.000 0.974 123 D HN 0.250 nan 8.370 nan 0.000 0.469 124 I N 1.033 121.613 120.570 0.016 0.000 2.226 124 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 124 I C 2.457 178.563 176.117 -0.018 0.000 1.100 124 I CA 1.174 62.463 61.300 -0.018 0.000 1.374 124 I CB -0.212 37.774 38.000 -0.023 0.000 1.057 124 I HN -0.030 nan 8.210 nan 0.000 0.413 125 Q N 0.147 119.947 119.800 -0.001 0.000 2.084 125 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 125 Q C 2.247 178.247 176.000 0.000 0.000 0.978 125 Q CA 1.510 57.315 55.803 0.003 0.000 0.844 125 Q CB -0.244 28.500 28.738 0.010 0.000 0.898 125 Q HN 0.377 nan 8.270 nan 0.000 0.426 126 L N 0.521 121.745 121.223 0.001 0.000 2.017 126 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 126 L C 2.133 178.994 176.870 -0.015 0.000 1.073 126 L CA 2.088 56.925 54.840 -0.004 0.000 0.745 126 L CB -0.808 41.251 42.059 0.000 0.000 0.894 126 L HN 0.136 nan 8.230 nan 0.000 0.432 127 A N -0.319 122.488 122.820 -0.022 0.000 1.902 127 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 127 A C 2.418 179.986 177.584 -0.026 0.000 1.181 127 A CA 1.835 53.852 52.037 -0.033 0.000 0.623 127 A CB -0.566 18.404 19.000 -0.050 0.000 0.818 127 A HN 0.520 nan 8.150 nan 0.000 0.443 128 R N -1.154 119.335 120.500 -0.019 0.000 2.115 128 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 128 R C 2.474 178.778 176.300 0.007 0.000 1.111 128 R CA 1.393 57.495 56.100 0.003 0.000 0.976 128 R CB -0.249 30.060 30.300 0.014 0.000 0.870 128 R HN 0.593 nan 8.270 nan 0.000 0.445 129 R N 1.077 121.578 120.500 0.001 0.000 2.075 129 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 129 R C 2.086 178.384 176.300 -0.002 0.000 1.126 129 R CA 1.231 57.332 56.100 0.002 0.000 0.963 129 R CB -0.135 30.165 30.300 0.001 0.000 0.858 129 R HN 0.132 nan 8.270 nan 0.000 0.435 130 I N 0.420 120.984 120.570 -0.010 0.000 2.315 130 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 130 I C 2.253 178.365 176.117 -0.008 0.000 1.117 130 I CA 1.199 62.491 61.300 -0.014 0.000 1.404 130 I CB -0.182 37.802 38.000 -0.027 0.000 1.071 130 I HN 0.165 nan 8.210 nan 0.000 0.419 131 R N 0.726 121.223 120.500 -0.004 0.000 2.193 131 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 131 R C 1.534 177.842 176.300 0.013 0.000 1.110 131 R CA 0.921 57.025 56.100 0.007 0.000 0.988 131 R CB -0.255 30.056 30.300 0.017 0.000 0.871 131 R HN 0.557 nan 8.270 nan 0.000 0.458 132 G N 0.468 109.274 108.800 0.010 0.000 2.141 132 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.231 132 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.231 132 G C 0.483 175.392 174.900 0.015 0.000 0.984 132 G CA 0.355 45.461 45.100 0.010 0.000 0.660 132 G HN 0.432 nan 8.290 nan 0.000 0.525 133 E N -0.930 119.284 120.200 0.024 0.000 2.299 133 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 133 E C 2.599 179.211 176.600 0.021 0.000 0.998 133 E CA 0.406 56.824 56.400 0.030 0.000 0.851 133 E CB 0.075 29.811 29.700 0.059 0.000 0.795 133 E HN 0.300 nan 8.360 nan 0.000 0.492 134 R N -0.805 119.706 120.500 0.017 0.000 2.215 134 R HA 0.390 4.730 4.340 -0.000 0.000 0.190 134 R C 0.198 176.504 176.300 0.009 0.000 0.968 134 R CA 0.789 56.897 56.100 0.013 0.000 1.122 134 R CB 1.078 31.386 30.300 0.013 0.000 1.151 134 R HN 0.047 nan 8.270 nan 0.000 0.582 135 A N 0.000 122.824 122.820 0.007 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.040 52.037 0.005 0.000 0.836 135 A CB 0.000 19.003 19.000 0.005 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486