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 29.663 29.762 -0.166 0.000 1.292 40 R N 3.869 124.049 120.500 -0.534 0.000 2.621 40 R HA 0.276 4.616 4.340 -0.000 0.000 0.284 40 R C -1.034 175.002 176.300 -0.441 0.000 0.998 40 R CA -0.811 55.118 56.100 -0.286 0.000 0.895 40 R CB 2.257 32.477 30.300 -0.135 0.000 1.195 40 R HN 0.322 nan 8.270 nan 0.000 0.450 41 Y N 1.388 121.669 120.300 -0.032 0.000 2.301 41 Y HA 0.244 4.794 4.550 -0.000 0.000 0.328 41 Y C 1.158 177.039 175.900 -0.031 0.000 1.242 41 Y CA -0.133 57.962 58.100 -0.008 0.000 1.323 41 Y CB 0.828 39.328 38.460 0.067 0.000 1.266 41 Y HN 0.224 nan 8.280 nan 0.000 0.527 42 R N 2.329 122.908 120.500 0.132 0.000 2.679 42 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 42 R C -2.494 173.847 176.300 0.068 0.000 1.076 42 R CA -1.694 54.442 56.100 0.061 0.000 1.160 42 R CB -0.217 30.107 30.300 0.039 0.000 1.054 42 R HN 0.338 nan 8.270 nan 0.000 0.507 43 P HA -0.007 nan 4.420 nan 0.000 0.262 43 P C 0.385 177.701 177.300 0.026 0.000 1.199 43 P CA 0.998 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 0.395 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 1.099 115.663 114.554 0.017 0.000 2.777 45 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 45 T C 2.464 177.122 174.700 -0.070 0.000 1.040 45 T CA 2.030 64.125 62.100 -0.009 0.000 1.141 45 T CB -0.179 68.719 68.868 0.050 0.000 0.868 45 T HN 0.330 nan 8.240 nan 0.000 0.444 46 V N 1.476 121.357 119.914 -0.055 0.000 2.591 46 V HA -0.016 4.104 4.120 -0.000 0.000 0.249 46 V C 2.820 178.887 176.094 -0.045 0.000 1.053 46 V CA 1.261 63.511 62.300 -0.083 0.000 1.068 46 V CB -1.101 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 0.081 122.889 122.820 -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 1.720 53.751 52.037 -0.010 0.000 0.623 47 A CB -0.504 18.490 19.000 -0.010 0.000 0.818 47 A HN 0.489 nan 8.150 nan 0.000 0.443 48 L N -1.103 120.104 121.223 -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 41.644 42.059 -0.029 0.000 0.904 48 L HN 0.472 nan 8.230 nan 0.000 0.435 49 R N 0.506 120.961 120.500 -0.075 0.000 2.096 49 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 49 R C 2.015 178.254 176.300 -0.102 0.000 1.127 49 R CA 1.679 57.716 56.100 -0.105 0.000 0.968 49 R CB -0.069 30.140 30.300 -0.152 0.000 0.861 49 R HN 0.435 nan 8.270 nan 0.000 0.440 50 E N 0.251 120.414 120.200 -0.061 0.000 2.106 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 50 E C 2.079 178.701 176.600 0.037 0.000 0.984 50 E CA 1.295 57.678 56.400 -0.029 0.000 0.806 50 E CB -0.090 29.681 29.700 0.118 0.000 0.750 50 E HN 0.398 nan 8.360 nan 0.000 0.458 51 I N 1.043 121.637 120.570 0.040 0.000 2.163 51 I HA -0.317 3.853 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 1.330 62.660 61.300 0.050 0.000 1.347 51 I CB -0.234 37.776 38.000 0.016 0.000 1.044 51 I HN 0.037 nan 8.210 nan 0.000 0.408 52 R N 0.085 120.565 120.500 -0.034 0.000 2.096 52 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 52 R C 2.444 178.690 176.300 -0.090 0.000 1.127 52 R CA 1.301 57.370 56.100 -0.051 0.000 0.968 52 R CB -0.403 29.860 30.300 -0.061 0.000 0.861 52 R HN 0.361 nan 8.270 nan 0.000 0.440 53 R N 0.321 120.717 120.500 -0.172 0.000 2.070 53 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 53 R C 1.704 177.824 176.300 -0.300 0.000 1.137 53 R CA 1.692 57.611 56.100 -0.303 0.000 0.945 53 R CB -0.320 29.661 30.300 -0.532 0.000 0.845 53 R HN 0.273 nan 8.270 nan 0.000 0.430 54 Y N 0.535 120.817 120.300 -0.030 0.000 2.439 54 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 54 Y C 2.292 178.180 175.900 -0.020 0.000 1.130 54 Y CA 0.821 58.905 58.100 -0.026 0.000 1.254 54 Y CB 0.171 38.612 38.460 -0.031 0.000 1.000 54 Y HN 0.230 nan 8.280 nan 0.000 0.554 55 Q N 0.216 120.069 119.800 0.089 0.000 2.435 55 Q HA -0.121 4.219 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 0.705 56.540 55.803 0.054 0.000 0.917 55 Q CB 0.101 28.859 28.738 0.033 0.000 0.997 55 Q HN 0.424 nan 8.270 nan 0.000 0.497 56 K N 0.738 121.140 120.400 0.003 0.000 2.323 56 K HA 0.013 4.333 4.320 -0.000 0.000 0.197 56 K C 0.583 177.183 176.600 -0.001 0.000 1.043 56 K CA 0.380 56.661 56.287 -0.010 0.000 0.997 56 K CB 0.482 32.959 32.500 -0.037 0.000 0.807 56 K HN 0.078 nan 8.250 nan 0.000 0.497 57 S N -0.794 114.916 115.700 0.017 0.000 2.745 57 S HA 0.217 4.687 4.470 -0.000 0.000 0.292 57 S C 0.656 175.285 174.600 0.048 0.000 1.133 57 S CA -0.182 58.035 58.200 0.030 0.000 0.998 57 S CB 1.494 64.716 63.200 0.037 0.000 1.087 57 S HN 0.215 nan 8.310 nan 0.000 0.551 58 T N -3.053 111.524 114.554 0.039 0.000 3.058 58 T HA 0.187 4.537 4.350 -0.000 0.000 0.278 58 T C 0.387 175.102 174.700 0.025 0.000 0.974 58 T CA -0.200 61.918 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 2.539 122.760 120.200 0.035 0.000 2.415 59 E HA 0.061 4.411 4.350 -0.000 0.000 0.262 59 E C -0.369 176.233 176.600 0.005 0.000 1.038 59 E CA -0.537 55.876 56.400 0.022 0.000 0.921 59 E CB 0.496 30.218 29.700 0.036 0.000 0.950 59 E HN 0.105 nan 8.360 nan 0.000 0.438 60 L N 2.985 124.193 121.223 -0.025 0.000 2.485 60 L HA -0.038 4.302 4.340 -0.000 0.000 0.275 60 L C 1.373 178.208 176.870 -0.058 0.000 1.207 60 L CA 0.448 55.251 54.840 -0.062 0.000 0.855 60 L CB -0.124 41.875 42.059 -0.101 0.000 1.114 60 L HN 0.686 nan 8.230 nan 0.000 0.485 61 L N 3.405 124.577 121.223 -0.085 0.000 2.590 61 L HA 0.259 4.599 4.340 -0.000 0.000 0.227 61 L C 0.548 177.367 176.870 -0.085 0.000 1.099 61 L CA 0.081 54.857 54.840 -0.107 0.000 0.872 61 L CB 0.108 42.063 42.059 -0.173 0.000 1.088 61 L HN 0.426 nan 8.230 nan 0.000 0.479 62 I N 0.378 120.901 120.570 -0.077 0.000 2.428 62 I HA 0.197 4.367 4.170 -0.000 0.000 0.296 62 I C 0.356 176.461 176.117 -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 38.973 38.000 -0.012 0.000 1.389 62 I HN 0.024 nan 8.210 nan 0.000 0.484 63 R N 4.701 125.213 120.500 0.020 0.000 2.623 63 R HA 0.082 4.422 4.340 -0.000 0.000 0.271 63 R C 0.891 177.222 176.300 0.053 0.000 1.043 63 R CA -0.346 55.769 56.100 0.026 0.000 1.083 63 R CB 0.458 30.777 30.300 0.032 0.000 0.974 63 R HN 0.514 nan 8.270 nan 0.000 0.436 64 K N 1.753 122.175 120.400 0.037 0.000 2.002 64 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 64 K C 1.903 178.561 176.600 0.095 0.000 1.048 64 K CA 1.091 57.413 56.287 0.059 0.000 0.930 64 K CB -0.390 32.128 32.500 0.030 0.000 0.714 64 K HN 0.318 nan 8.250 nan 0.000 0.438 65 L N 1.808 123.067 121.223 0.059 0.000 2.017 65 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 65 L C -1.103 175.794 176.870 0.044 0.000 1.073 65 L CA 1.761 56.626 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 0.045 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 1.548 64.672 63.100 0.041 0.000 0.853 66 P CB -0.250 31.481 31.700 0.050 0.000 0.788 67 F N 0.382 120.311 119.950 -0.035 0.000 2.171 67 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 67 F C 2.441 178.196 175.800 -0.075 0.000 1.090 67 F CA 1.516 59.490 58.000 -0.044 0.000 1.293 67 F CB -0.620 38.359 39.000 -0.035 0.000 1.013 67 F HN -0.123 nan 8.300 nan 0.000 0.486 68 Q N 0.117 119.953 119.800 0.060 0.000 2.124 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 68 Q C 2.310 178.191 176.000 -0.199 0.000 0.977 68 Q CA 1.537 57.289 55.803 -0.085 0.000 0.850 68 Q CB -0.085 28.642 28.738 -0.017 0.000 0.901 68 Q HN 0.407 nan 8.270 nan 0.000 0.429 69 R N -0.168 120.249 120.500 -0.138 0.000 2.092 69 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 69 R C 2.345 178.530 176.300 -0.191 0.000 1.119 69 R CA 0.958 56.976 56.100 -0.136 0.000 0.970 69 R CB -0.279 29.973 30.300 -0.080 0.000 0.864 69 R HN 0.251 nan 8.270 nan 0.000 0.440 70 L N 0.753 121.824 121.223 -0.253 0.000 2.056 70 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 70 L C 2.060 178.717 176.870 -0.356 0.000 1.078 70 L CA 1.522 56.187 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 0.081 119.687 119.914 -0.512 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 -0.358 0.000 1.053 71 V CA 2.232 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 0.466 nan 8.190 nan 0.000 0.447 72 R N -0.364 119.924 120.500 -0.355 0.000 2.081 72 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 72 R C 2.401 178.647 176.300 -0.089 0.000 1.131 72 R CA 1.813 57.799 56.100 -0.191 0.000 0.960 72 R CB -0.347 29.869 30.300 -0.140 0.000 0.856 72 R HN 0.678 nan 8.270 nan 0.000 0.436 73 E N 1.097 121.222 120.200 -0.126 0.000 2.051 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 73 E C 1.957 178.479 176.600 -0.130 0.000 0.991 73 E CA 1.202 57.538 56.400 -0.108 0.000 0.799 73 E CB -0.038 29.592 29.700 -0.118 0.000 0.748 73 E HN 0.285 nan 8.360 nan 0.000 0.449 74 I N 1.052 121.526 120.570 -0.160 0.000 2.226 74 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 74 I C 2.637 178.633 176.117 -0.202 0.000 1.100 74 I CA 1.069 62.235 61.300 -0.223 0.000 1.374 74 I CB -0.362 37.536 38.000 -0.171 0.000 1.057 74 I HN 0.206 nan 8.210 nan 0.000 0.413 75 A N 0.101 122.940 122.820 0.031 0.000 1.902 75 A HA -0.295 4.025 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 1.896 54.085 52.037 0.253 0.000 0.623 75 A CB -0.770 18.500 19.000 0.451 0.000 0.818 75 A HN 0.523 nan 8.150 nan 0.000 0.443 76 Q N -0.434 119.409 119.800 0.072 0.000 2.135 76 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 76 Q C 1.086 177.082 176.000 -0.008 0.000 0.981 76 Q CA 1.918 57.745 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 -0.628 119.704 120.400 -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 -0.173 0.000 0.864 77 D CB -0.117 40.502 40.800 -0.302 0.000 0.933 77 D HN 0.359 nan 8.370 nan 0.000 0.499 78 F N -0.110 119.846 119.950 0.010 0.000 2.262 78 F HA 0.034 4.561 4.527 0.000 0.000 0.292 78 F C 1.042 176.844 175.800 0.004 0.000 1.081 78 F CA 0.025 58.028 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 0.668 121.195 120.400 0.211 0.000 2.588 79 K HA 0.204 4.524 4.320 -0.000 0.000 0.250 79 K C -0.485 176.161 176.600 0.077 0.000 0.972 79 K CA -0.539 55.815 56.287 0.111 0.000 0.821 79 K CB 0.839 33.387 32.500 0.081 0.000 1.249 79 K HN 0.062 nan 8.250 nan 0.000 0.442 80 T N 0.571 115.155 114.554 0.049 0.000 2.813 80 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 80 T C -0.273 174.445 174.700 0.030 0.000 1.036 80 T CA 0.160 62.282 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 -0.665 119.753 120.400 0.030 0.000 3.012 81 D HA -0.134 4.506 4.640 -0.000 0.000 0.222 81 D C -0.228 176.081 176.300 0.015 0.000 1.167 81 D CA 0.508 54.521 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 -0.164 121.076 121.223 0.028 0.000 2.399 82 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 82 L C 1.247 178.128 176.870 0.019 0.000 1.114 82 L CA -0.219 54.608 54.840 -0.021 0.000 0.804 82 L CB 0.912 42.939 42.059 -0.054 0.000 1.146 82 L HN -0.201 nan 8.230 nan 0.000 0.451 83 R N 1.013 121.477 120.500 -0.059 0.000 2.873 83 R HA 0.666 5.006 4.340 -0.000 0.000 0.264 83 R C -1.553 174.697 176.300 -0.084 0.000 1.026 83 R CA -0.658 55.460 56.100 0.030 0.000 1.002 83 R CB 1.880 32.187 30.300 0.012 0.000 1.174 83 R HN 0.255 nan 8.270 nan 0.000 0.488 84 F N 0.467 120.428 119.950 0.017 0.000 2.556 84 F HA 0.291 4.818 4.527 -0.000 0.000 0.314 84 F C 0.161 175.975 175.800 0.023 0.000 1.106 84 F CA -0.704 57.309 58.000 0.022 0.000 0.911 84 F CB 2.130 41.147 39.000 0.028 0.000 1.190 84 F HN 0.203 nan 8.300 nan 0.000 0.448 85 Q N 0.999 120.901 119.800 0.169 0.000 2.392 85 Q HA 0.109 4.449 4.340 -0.000 0.000 0.262 85 Q C 1.189 177.288 176.000 0.164 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 0.258 116.027 115.700 0.114 0.000 2.402 86 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 86 S C 1.829 176.486 174.600 0.095 0.000 1.021 86 S CA 1.406 59.667 58.200 0.101 0.000 0.974 86 S CB -0.228 63.013 63.200 0.068 0.000 0.800 86 S HN 0.684 nan 8.310 nan 0.000 0.484 87 S N 2.092 117.842 115.700 0.083 0.000 2.447 87 S HA 0.205 4.675 4.470 -0.000 0.000 0.233 87 S C 2.004 176.663 174.600 0.098 0.000 1.006 87 S CA 0.623 58.867 58.200 0.073 0.000 0.957 87 S CB -0.769 62.464 63.200 0.054 0.000 0.773 87 S HN 0.791 nan 8.310 nan 0.000 0.507 88 A N 1.638 124.543 122.820 0.143 0.000 1.898 88 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 88 A C 2.362 180.076 177.584 0.216 0.000 1.181 88 A CA 1.514 53.669 52.037 0.197 0.000 0.620 88 A CB -0.984 18.189 19.000 0.288 0.000 0.819 88 A HN 0.444 nan 8.150 nan 0.000 0.442 89 V N -0.083 119.946 119.914 0.192 0.000 2.358 89 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 89 V C 2.616 178.799 176.094 0.148 0.000 1.047 89 V CA 1.833 64.213 62.300 0.134 0.000 1.035 89 V CB -0.686 31.170 31.823 0.054 0.000 0.658 89 V HN 0.470 nan 8.190 nan 0.000 0.452 90 M N 0.117 119.772 119.600 0.091 0.000 2.175 90 M HA -0.053 4.427 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 1.955 57.277 55.300 0.035 0.000 1.119 90 M CB -1.620 30.995 32.600 0.026 0.000 1.377 90 M HN 0.391 nan 8.290 nan 0.000 0.415 91 A N 0.399 123.257 122.820 0.064 0.000 1.877 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 91 A C 2.348 179.977 177.584 0.075 0.000 1.186 91 A CA 1.346 53.419 52.037 0.060 0.000 0.620 91 A CB -0.942 18.101 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 -0.242 4.098 4.340 -0.000 0.000 0.209 92 L C 2.908 179.883 176.870 0.174 0.000 1.083 92 L CA 1.838 56.802 54.840 0.206 0.000 0.752 92 L CB -0.442 41.797 42.059 0.300 0.000 0.899 92 L HN 0.579 nan 8.230 nan 0.000 0.433 93 Q N -0.320 119.464 119.800 -0.027 0.000 2.079 93 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 93 Q C 2.144 177.958 176.000 -0.309 0.000 0.974 93 Q CA 1.129 56.551 55.803 -0.636 0.000 0.840 93 Q CB 0.206 28.440 28.738 -0.841 0.000 0.898 93 Q HN 0.382 nan 8.270 nan 0.000 0.430 94 E N 0.205 120.321 120.200 -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 57.552 56.400 -0.073 0.000 0.799 94 E CB -0.243 29.439 29.700 -0.030 0.000 0.748 94 E HN 0.455 nan 8.360 nan 0.000 0.449 95 A N 0.971 123.797 122.820 0.010 0.000 1.902 95 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 95 A C 2.513 180.150 177.584 0.089 0.000 1.181 95 A CA 1.800 53.868 52.037 0.051 0.000 0.623 95 A CB -0.484 18.549 19.000 0.056 0.000 0.818 95 A HN 0.169 nan 8.150 nan 0.000 0.443 96 S N -0.249 115.503 115.700 0.086 0.000 2.368 96 S HA -0.153 4.317 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 1.475 59.767 58.200 0.153 0.000 0.999 96 S CB -0.298 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 1.175 121.381 120.200 0.010 0.000 2.106 97 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 97 E C 2.361 178.982 176.600 0.035 0.000 0.984 97 E CA 0.899 57.302 56.400 0.005 0.000 0.806 97 E CB -0.225 29.435 29.700 -0.066 0.000 0.750 97 E HN 0.498 nan 8.360 nan 0.000 0.458 98 A N 1.014 123.859 122.820 0.043 0.000 1.933 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 98 A C 2.031 179.649 177.584 0.056 0.000 1.175 98 A CA 1.267 53.330 52.037 0.043 0.000 0.628 98 A CB -0.703 18.324 19.000 0.045 0.000 0.814 98 A HN 0.397 nan 8.150 nan 0.000 0.444 99 Y N 0.574 120.868 120.300 -0.010 0.000 2.145 99 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 99 Y C 1.901 177.770 175.900 -0.053 0.000 1.145 99 Y CA 1.887 59.973 58.100 -0.023 0.000 1.148 99 Y CB -0.352 38.100 38.460 -0.013 0.000 0.981 99 Y HN 0.204 nan 8.280 nan 0.000 0.507 100 L N -1.115 120.008 121.223 -0.167 0.000 2.056 100 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 100 L C 2.413 179.150 176.870 -0.222 0.000 1.078 100 L CA 1.115 55.767 54.840 -0.313 0.000 0.749 100 L CB -0.799 41.233 42.059 -0.045 0.000 0.901 100 L HN 0.128 nan 8.230 nan 0.000 0.433 101 V N 0.253 120.154 119.914 -0.021 0.000 2.287 101 V HA -0.319 3.801 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 -0.429 122.338 122.820 -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 2.004 53.980 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 -1.476 119.531 121.223 -0.360 0.000 2.093 103 L HA 0.024 4.364 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 1.703 56.290 54.840 -0.422 0.000 0.755 103 L CB -0.694 40.928 42.059 -0.729 0.000 0.904 103 L HN 0.396 nan 8.230 nan 0.000 0.435 104 F N 0.083 119.952 119.950 -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 1.181 59.132 58.000 -0.082 0.000 1.326 104 F CB -0.120 38.839 39.000 -0.068 0.000 1.027 104 F HN 0.194 nan 8.300 nan 0.000 0.497 105 E N 0.184 120.445 120.200 0.102 0.000 2.077 105 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 105 E C 1.649 178.265 176.600 0.026 0.000 0.989 105 E CA 1.439 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 -0.432 40.335 40.800 -0.055 0.000 0.961 106 D HN 0.081 nan 8.370 nan 0.000 0.470 107 T N 0.672 115.230 114.554 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 0.066 0.000 1.039 107 T CA 1.258 63.381 62.100 0.039 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 0.800 119.549 118.700 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 0.793 53.882 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 0.284 121.531 121.223 0.040 0.000 2.079 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 109 L C 2.362 179.264 176.870 0.053 0.000 1.081 109 L CA 1.059 55.920 54.840 0.036 0.000 0.752 109 L CB -1.141 40.924 42.059 0.011 0.000 0.896 109 L HN 0.323 nan 8.230 nan 0.000 0.433 110 C N -1.525 117.799 119.300 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 0.427 59.479 59.018 0.056 0.000 1.738 110 C CB -1.238 26.518 27.740 0.025 0.000 1.987 110 C HN 0.615 nan 8.230 nan 0.000 0.492 111 A N 0.572 123.436 122.820 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 1.564 53.639 52.037 0.063 0.000 0.620 111 A CB -0.597 18.433 19.000 0.050 0.000 0.822 111 A HN 0.580 nan 8.150 nan 0.000 0.443 112 I N -1.383 119.228 120.570 0.069 0.000 2.286 112 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 112 I C 2.457 178.623 176.117 0.082 0.000 1.115 112 I CA 1.704 63.041 61.300 0.061 0.000 1.392 112 I CB -0.402 37.632 38.000 0.056 0.000 1.065 112 I HN 0.544 nan 8.210 nan 0.000 0.418 113 H N 1.191 120.266 119.070 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 1.612 57.665 56.048 0.008 0.000 1.315 113 H CB 0.097 29.863 29.762 0.007 0.000 1.380 113 H HN 0.307 nan 8.280 nan 0.000 0.513 114 A N -0.036 122.805 122.820 0.036 0.000 2.302 114 A HA 0.151 4.471 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 0.348 52.373 52.037 -0.021 0.000 0.856 114 A CB -0.287 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 -1.097 119.284 120.400 -0.032 0.000 3.192 115 K HA -0.162 4.158 4.320 -0.000 0.000 0.278 115 K C -0.253 176.344 176.600 -0.005 0.000 1.164 115 K CA 0.886 57.159 56.287 -0.023 0.000 0.816 115 K CB -1.261 31.218 32.500 -0.036 0.000 1.256 115 K HN 0.658 nan 8.250 nan 0.000 0.497 116 R N -0.331 120.174 120.500 0.008 0.000 2.892 116 R HA 0.444 4.784 4.340 -0.000 0.000 0.265 116 R C 1.096 177.405 176.300 0.015 0.000 1.025 116 R CA -0.224 55.883 56.100 0.012 0.000 0.982 116 R CB 1.535 31.846 30.300 0.017 0.000 1.185 116 R HN 0.050 nan 8.270 nan 0.000 0.484 117 V N -3.151 116.771 119.914 0.012 0.000 3.477 117 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 117 V C 0.063 176.163 176.094 0.010 0.000 1.433 117 V CA -0.004 62.303 62.300 0.011 0.000 1.052 117 V CB 1.085 32.911 31.823 0.006 0.000 0.895 117 V HN 0.551 nan 8.190 nan 0.000 0.438 118 T N 4.674 119.235 114.554 0.012 0.000 2.758 118 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 118 T C 0.024 174.737 174.700 0.023 0.000 0.981 118 T CA -0.135 61.972 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 0.535 nan 8.240 nan 0.000 0.448 119 I N 1.339 121.925 120.570 0.027 0.000 2.638 119 I HA 0.623 4.793 4.170 -0.000 0.000 0.286 119 I C -0.231 175.918 176.117 0.052 0.000 1.088 119 I CA -0.511 60.820 61.300 0.052 0.000 1.397 119 I CB 0.517 38.570 38.000 0.087 0.000 1.414 119 I HN 0.473 nan 8.210 nan 0.000 0.566 120 M N 4.559 124.193 119.600 0.057 0.000 2.658 120 M HA 0.402 4.882 4.480 -0.000 0.000 0.295 120 M C -2.021 174.311 176.300 0.053 0.000 1.248 120 M CA -1.437 53.893 55.300 0.049 0.000 0.843 120 M CB 2.213 34.835 32.600 0.036 0.000 1.749 120 M HN 0.251 nan 8.290 nan 0.000 0.464 121 P HA -0.213 nan 4.420 nan 0.000 0.216 121 P C 0.650 177.968 177.300 0.031 0.000 1.150 121 P CA 1.561 64.685 63.100 0.040 0.000 0.843 121 P CB -0.106 31.614 31.700 0.033 0.000 0.787 122 K N -1.052 119.365 120.400 0.030 0.000 2.211 122 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 122 K C 1.253 177.869 176.600 0.026 0.000 1.050 122 K CA 1.450 57.752 56.287 0.026 0.000 0.945 122 K CB -0.669 31.846 32.500 0.026 0.000 0.732 122 K HN 0.102 nan 8.250 nan 0.000 0.451 123 D N 1.597 122.017 120.400 0.033 0.000 2.123 123 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 123 D C 2.100 178.410 176.300 0.017 0.000 0.976 123 D CA 0.951 54.971 54.000 0.033 0.000 0.831 123 D CB -0.089 40.741 40.800 0.049 0.000 0.974 123 D HN 0.249 nan 8.370 nan 0.000 0.469 124 I N 1.035 121.614 120.570 0.016 0.000 2.226 124 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 124 I C 2.459 178.565 176.117 -0.018 0.000 1.100 124 I CA 1.177 62.466 61.300 -0.018 0.000 1.374 124 I CB -0.213 37.773 38.000 -0.023 0.000 1.057 124 I HN -0.030 nan 8.210 nan 0.000 0.413 125 Q N 0.144 119.944 119.800 -0.001 0.000 2.084 125 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 125 Q C 2.246 178.246 176.000 0.000 0.000 0.978 125 Q CA 1.508 57.313 55.803 0.003 0.000 0.844 125 Q CB -0.242 28.502 28.738 0.010 0.000 0.898 125 Q HN 0.377 nan 8.270 nan 0.000 0.426 126 L N 0.515 121.739 121.223 0.001 0.000 2.017 126 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 126 L C 2.133 178.993 176.870 -0.015 0.000 1.073 126 L CA 2.083 56.921 54.840 -0.004 0.000 0.745 126 L CB -0.808 41.252 42.059 0.000 0.000 0.894 126 L HN 0.135 nan 8.230 nan 0.000 0.432 127 A N -0.311 122.497 122.820 -0.022 0.000 1.902 127 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 127 A C 2.419 179.987 177.584 -0.026 0.000 1.181 127 A CA 1.842 53.859 52.037 -0.033 0.000 0.623 127 A CB -0.567 18.403 19.000 -0.050 0.000 0.818 127 A HN 0.520 nan 8.150 nan 0.000 0.443 128 R N -1.162 119.327 120.500 -0.019 0.000 2.115 128 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 128 R C 2.473 178.777 176.300 0.007 0.000 1.111 128 R CA 1.388 57.490 56.100 0.003 0.000 0.976 128 R CB -0.247 30.062 30.300 0.014 0.000 0.870 128 R HN 0.593 nan 8.270 nan 0.000 0.445 129 R N 1.074 121.575 120.500 0.001 0.000 2.075 129 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 129 R C 2.083 178.381 176.300 -0.002 0.000 1.126 129 R CA 1.219 57.320 56.100 0.002 0.000 0.963 129 R CB -0.131 30.169 30.300 0.001 0.000 0.858 129 R HN 0.131 nan 8.270 nan 0.000 0.435 130 I N 0.421 120.985 120.570 -0.010 0.000 2.315 130 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 130 I C 2.249 178.361 176.117 -0.008 0.000 1.117 130 I CA 1.200 62.492 61.300 -0.014 0.000 1.404 130 I CB -0.181 37.803 38.000 -0.027 0.000 1.071 130 I HN 0.164 nan 8.210 nan 0.000 0.419 131 R N 0.725 121.223 120.500 -0.004 0.000 2.193 131 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 131 R C 1.532 177.839 176.300 0.013 0.000 1.110 131 R CA 0.918 57.022 56.100 0.007 0.000 0.988 131 R CB -0.252 30.058 30.300 0.017 0.000 0.871 131 R HN 0.556 nan 8.270 nan 0.000 0.458 132 G N 0.473 109.279 108.800 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 0.482 175.391 174.900 0.015 0.000 0.984 132 G CA 0.354 45.460 45.100 0.010 0.000 0.660 132 G HN 0.432 nan 8.290 nan 0.000 0.525 133 E N -0.934 119.280 120.200 0.024 0.000 2.299 133 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 133 E C 2.598 179.211 176.600 0.021 0.000 0.998 133 E CA 0.402 56.820 56.400 0.030 0.000 0.851 133 E CB 0.076 29.812 29.700 0.059 0.000 0.795 133 E HN 0.299 nan 8.360 nan 0.000 0.492 134 R N -0.802 119.708 120.500 0.017 0.000 2.215 134 R HA 0.390 4.730 4.340 -0.000 0.000 0.190 134 R C 0.196 176.501 176.300 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