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 1xtl_1_D DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIYE DATA SEQUENCE KGScVRPDFE SAGGHFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE LG 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.559 177.584 -0.041 0.000 1.274 40 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 40 A CB 0.000 19.008 19.000 0.013 0.000 0.831 41 F N 1.738 121.719 119.950 0.052 0.000 2.572 41 F HA 0.477 5.004 4.527 0.001 0.000 0.370 41 F C 1.429 177.256 175.800 0.045 0.000 1.103 41 F CA 2.254 60.303 58.000 0.082 0.000 1.286 41 F CB 1.195 40.273 39.000 0.130 0.000 1.105 41 F HN 0.899 nan 8.300 nan 0.000 0.583 42 G N -0.174 108.756 108.800 0.217 0.000 2.753 42 G HA2 0.373 4.334 3.960 0.001 0.000 0.303 42 G HA3 0.373 4.334 3.960 0.001 0.000 0.303 42 G C -1.083 173.881 174.900 0.107 0.000 1.242 42 G CA -0.820 44.312 45.100 0.053 0.000 0.810 42 G HN 0.663 nan 8.290 nan 0.000 0.515 43 H N -0.915 118.226 119.070 0.119 0.000 2.677 43 H HA -0.180 4.376 4.556 0.001 0.000 0.321 43 H C 0.288 175.696 175.328 0.134 0.000 1.171 43 H CA 0.872 56.988 56.048 0.114 0.000 1.139 43 H CB -1.548 28.275 29.762 0.102 0.000 1.515 43 H HN 0.742 nan 8.280 nan 0.000 0.423 44 H N 0.422 119.542 119.070 0.082 0.000 3.004 44 H HA 0.344 4.900 4.556 0.001 0.000 0.316 44 H C -0.039 175.329 175.328 0.067 0.000 1.014 44 H CA 0.368 56.443 56.048 0.044 0.000 1.454 44 H CB 0.544 30.278 29.762 -0.047 0.000 1.472 44 H HN 0.273 nan 8.280 nan 0.000 0.571 45 V N 4.415 124.157 119.914 -0.286 0.000 2.588 45 V HA 0.313 4.434 4.120 0.001 0.000 0.304 45 V C -0.560 175.391 176.094 -0.237 0.000 1.042 45 V CA -0.984 61.230 62.300 -0.143 0.000 0.877 45 V CB 1.772 33.603 31.823 0.014 0.000 0.996 45 V HN 0.919 nan 8.190 nan 0.000 0.425 46 Q N 4.443 124.191 119.800 -0.087 0.000 2.295 46 Q HA 0.468 4.809 4.340 0.001 0.000 0.259 46 Q C -0.978 175.003 176.000 -0.032 0.000 0.976 46 Q CA -0.480 55.302 55.803 -0.036 0.000 0.923 46 Q CB 1.209 29.972 28.738 0.043 0.000 1.185 46 Q HN 0.887 nan 8.270 nan 0.000 0.410 47 L N 5.221 126.417 121.223 -0.045 0.000 2.313 47 L HA 0.297 4.638 4.340 0.001 0.000 0.282 47 L C -0.026 176.822 176.870 -0.036 0.000 1.092 47 L CA -0.555 54.247 54.840 -0.063 0.000 0.831 47 L CB 0.833 42.833 42.059 -0.098 0.000 1.159 47 L HN 0.472 nan 8.230 nan 0.000 0.442 48 V N 1.205 121.096 119.914 -0.038 0.000 2.919 48 V HA 0.622 4.743 4.120 0.001 0.000 0.316 48 V C -0.279 175.859 176.094 0.074 0.000 1.077 48 V CA -0.884 61.431 62.300 0.026 0.000 0.977 48 V CB 1.955 33.824 31.823 0.076 0.000 1.039 48 V HN 0.838 nan 8.190 nan 0.000 0.441 49 N N 3.125 121.897 118.700 0.121 0.000 2.495 49 N HA 0.377 5.118 4.740 0.001 0.000 0.294 49 N C 0.728 176.411 175.510 0.287 0.000 1.276 49 N CA -0.399 52.764 53.050 0.189 0.000 0.973 49 N CB 0.180 38.721 38.487 0.090 0.000 1.143 49 N HN 0.678 nan 8.380 nan 0.000 0.589 50 R N -0.804 119.792 120.500 0.160 0.000 2.115 50 R HA -0.047 4.293 4.340 0.001 0.000 0.230 50 R C 0.836 177.097 176.300 -0.064 0.000 1.111 50 R CA 1.422 57.469 56.100 -0.089 0.000 0.976 50 R CB -0.299 29.918 30.300 -0.139 0.000 0.870 50 R HN 0.656 nan 8.270 nan 0.000 0.445 51 E N -0.544 119.655 120.200 -0.001 0.000 2.502 51 E HA 0.090 4.441 4.350 0.001 0.000 0.194 51 E C 0.919 177.531 176.600 0.020 0.000 1.062 51 E CA 0.580 56.979 56.400 -0.003 0.000 0.867 51 E CB 0.562 30.260 29.700 -0.002 0.000 0.888 51 E HN 0.494 nan 8.360 nan 0.000 0.510 52 G N 1.206 110.040 108.800 0.057 0.000 2.175 52 G HA2 -0.343 3.618 3.960 0.001 0.000 0.244 52 G HA3 -0.343 3.618 3.960 0.001 0.000 0.244 52 G C 0.268 175.199 174.900 0.052 0.000 0.982 52 G CA 0.024 45.161 45.100 0.062 0.000 0.641 52 G HN 0.224 nan 8.290 nan 0.000 0.527 53 K N 1.291 121.718 120.400 0.045 0.000 2.379 53 K HA 0.585 4.906 4.320 0.001 0.000 0.284 53 K C 1.047 177.668 176.600 0.035 0.000 1.044 53 K CA 0.144 56.451 56.287 0.033 0.000 0.974 53 K CB 0.433 32.947 32.500 0.024 0.000 0.962 53 K HN 0.674 nan 8.250 nan 0.000 0.474 54 A N 3.592 126.432 122.820 0.032 0.000 2.553 54 A HA 0.043 4.364 4.320 0.001 0.000 0.258 54 A C 0.564 178.158 177.584 0.016 0.000 1.069 54 A CA 0.070 52.124 52.037 0.029 0.000 0.767 54 A CB -0.345 18.678 19.000 0.038 0.000 0.997 54 A HN 0.680 nan 8.150 nan 0.000 0.512 55 V N 0.941 120.855 119.914 0.000 0.000 2.909 55 V HA 0.674 4.795 4.120 0.001 0.000 0.362 55 V C 0.608 176.665 176.094 -0.062 0.000 1.356 55 V CA 0.422 62.707 62.300 -0.026 0.000 1.195 55 V CB -1.058 30.747 31.823 -0.030 0.000 1.256 55 V HN 2.446 nan 8.190 nan 0.000 0.567 56 G N 1.162 109.944 108.800 -0.031 0.000 2.337 56 G HA2 0.238 4.198 3.960 0.001 0.000 0.197 56 G HA3 0.238 4.198 3.960 0.001 0.000 0.197 56 G C -0.903 173.990 174.900 -0.011 0.000 1.238 56 G CA 0.012 45.071 45.100 -0.069 0.000 1.119 56 G HN 1.805 nan 8.290 nan 0.000 0.514 57 F N -1.968 117.855 119.950 -0.211 0.000 2.773 57 F HA 0.858 5.386 4.527 0.001 0.000 0.314 57 F C -1.133 174.446 175.800 -0.367 0.000 1.160 57 F CA -1.543 56.260 58.000 -0.328 0.000 0.920 57 F CB 1.104 39.867 39.000 -0.395 0.000 1.323 57 F HN 0.635 nan 8.300 nan 0.000 0.457 58 I N 1.308 121.784 120.570 -0.157 0.000 2.608 58 I HA 0.458 4.628 4.170 0.001 0.000 0.295 58 I C -0.952 175.165 176.117 0.000 0.000 1.049 58 I CA -0.545 60.636 61.300 -0.200 0.000 1.063 58 I CB 2.328 40.083 38.000 -0.408 0.000 1.248 58 I HN 0.697 nan 8.210 nan 0.000 0.424 59 E N 5.400 125.665 120.200 0.109 0.000 2.392 59 E HA 0.675 5.025 4.350 0.001 0.000 0.269 59 E C -1.385 175.464 176.600 0.415 0.000 0.924 59 E CA -0.859 55.701 56.400 0.266 0.000 0.784 59 E CB 3.400 33.324 29.700 0.373 0.000 1.292 59 E HN 0.356 nan 8.360 nan 0.000 0.447 60 I N 1.236 122.078 120.570 0.455 0.000 2.608 60 I HA 0.400 4.571 4.170 0.001 0.000 0.295 60 I C -0.576 175.607 176.117 0.110 0.000 1.049 60 I CA -0.746 60.758 61.300 0.339 0.000 1.063 60 I CB 2.083 40.217 38.000 0.224 0.000 1.248 60 I HN 0.151 nan 8.210 nan 0.000 0.424 61 K N 4.758 125.035 120.400 -0.205 0.000 2.471 61 K HA 0.330 4.651 4.320 0.001 0.000 0.252 61 K C -0.624 175.855 176.600 -0.201 0.000 0.938 61 K CA -0.599 55.395 56.287 -0.489 0.000 0.796 61 K CB 1.597 33.273 32.500 -1.374 0.000 1.161 61 K HN 0.566 nan 8.250 nan 0.000 0.425 62 E N 2.243 122.377 120.200 -0.110 0.000 1.943 62 E HA -0.061 4.290 4.350 0.001 0.000 0.254 62 E C -0.315 176.245 176.600 -0.067 0.000 1.239 62 E CA 0.182 56.551 56.400 -0.052 0.000 1.027 62 E CB 0.217 29.905 29.700 -0.019 0.000 1.087 62 E HN 0.412 nan 8.360 nan 0.000 0.437 63 S N 3.121 118.790 115.700 -0.053 0.000 2.571 63 S HA -0.100 4.370 4.470 0.001 0.000 0.298 63 S C -0.181 174.405 174.600 -0.024 0.000 1.280 63 S CA -0.008 58.168 58.200 -0.039 0.000 1.052 63 S CB 0.386 63.589 63.200 0.004 0.000 0.799 63 S HN 0.296 nan 8.310 nan 0.000 0.501 64 D N 4.120 124.507 120.400 -0.021 0.000 2.440 64 D HA 0.447 5.087 4.640 0.001 0.000 0.239 64 D C -1.133 175.169 176.300 0.003 0.000 1.084 64 D CA -0.366 53.630 54.000 -0.008 0.000 0.843 64 D CB 1.431 42.224 40.800 -0.012 0.000 1.097 64 D HN 0.540 nan 8.370 nan 0.000 0.531 65 D N 0.623 121.027 120.400 0.008 0.000 2.552 65 D HA 0.266 4.906 4.640 0.001 0.000 0.239 65 D C 0.052 176.361 176.300 0.016 0.000 1.139 65 D CA -0.656 53.350 54.000 0.010 0.000 0.914 65 D CB 2.027 42.832 40.800 0.008 0.000 1.461 65 D HN 0.233 nan 8.370 nan 0.000 0.462 66 E N 0.100 120.312 120.200 0.021 0.000 2.586 66 E HA 0.713 5.064 4.350 0.001 0.000 0.232 66 E C 0.838 177.459 176.600 0.035 0.000 0.854 66 E CA -0.606 55.808 56.400 0.023 0.000 0.938 66 E CB -0.223 29.489 29.700 0.019 0.000 1.518 66 E HN 0.593 nan 8.360 nan 0.000 0.400 67 G N -0.328 108.495 108.800 0.039 0.000 2.512 67 G HA2 -0.175 3.786 3.960 0.001 0.000 0.254 67 G HA3 -0.175 3.786 3.960 0.001 0.000 0.254 67 G C -0.835 174.093 174.900 0.047 0.000 1.199 67 G CA 0.088 45.220 45.100 0.054 0.000 0.941 67 G HN 0.535 nan 8.290 nan 0.000 0.569 68 L N 0.607 121.870 121.223 0.067 0.000 2.386 68 L HA 0.526 4.867 4.340 0.001 0.000 0.271 68 L C -1.168 175.761 176.870 0.097 0.000 0.993 68 L CA -1.011 53.871 54.840 0.069 0.000 0.819 68 L CB 2.218 44.335 42.059 0.097 0.000 1.294 68 L HN 0.488 nan 8.230 nan 0.000 0.414 69 D N 3.011 123.462 120.400 0.084 0.000 2.177 69 D HA 0.545 5.186 4.640 0.001 0.000 0.247 69 D C -0.449 176.033 176.300 0.304 0.000 1.063 69 D CA 0.080 54.191 54.000 0.184 0.000 0.867 69 D CB 2.232 43.152 40.800 0.200 0.000 1.168 69 D HN 0.227 nan 8.370 nan 0.000 0.445 70 I N 1.643 122.411 120.570 0.330 0.000 2.390 70 I HA 0.113 4.283 4.170 0.001 0.000 0.283 70 I C 0.090 176.385 176.117 0.297 0.000 1.016 70 I CA -0.647 60.836 61.300 0.305 0.000 1.151 70 I CB 1.205 39.347 38.000 0.236 0.000 1.293 70 I HN 0.269 nan 8.210 nan 0.000 0.458 71 H N 7.606 126.758 119.070 0.137 0.000 2.800 71 H HA 0.442 4.999 4.556 0.001 0.000 0.291 71 H C -1.047 174.191 175.328 -0.151 0.000 1.076 71 H CA -0.456 55.518 56.048 -0.123 0.000 1.452 71 H CB 1.181 30.665 29.762 -0.464 0.000 1.461 71 H HN 0.555 nan 8.280 nan 0.000 0.488 72 I N 4.510 124.985 120.570 -0.158 0.000 2.433 72 I HA 0.208 4.379 4.170 0.001 0.000 0.292 72 I C -1.047 174.738 176.117 -0.554 0.000 1.001 72 I CA -0.364 60.678 61.300 -0.429 0.000 1.119 72 I CB 1.544 39.295 38.000 -0.415 0.000 1.289 72 I HN 0.463 nan 8.210 nan 0.000 0.438 73 S N 6.538 121.727 115.700 -0.852 0.000 2.721 73 S HA 0.815 5.285 4.470 0.001 0.000 0.264 73 S C -0.862 173.364 174.600 -0.623 0.000 1.161 73 S CA -0.272 57.466 58.200 -0.771 0.000 1.113 73 S CB 0.819 63.408 63.200 -1.018 0.000 1.079 73 S HN 0.816 nan 8.310 nan 0.000 0.479 74 A N 4.072 126.664 122.820 -0.379 0.000 2.430 74 A HA 0.910 5.231 4.320 0.001 0.000 0.300 74 A C -0.406 177.072 177.584 -0.176 0.000 1.124 74 A CA -0.894 50.981 52.037 -0.269 0.000 0.766 74 A CB 1.233 20.076 19.000 -0.262 0.000 1.328 74 A HN 0.860 nan 8.150 nan 0.000 0.424 75 N N -1.177 117.449 118.700 -0.124 0.000 3.038 75 N HA 0.481 5.221 4.740 0.001 0.000 0.307 75 N C -0.373 175.100 175.510 -0.061 0.000 1.441 75 N CA -0.163 52.839 53.050 -0.080 0.000 0.772 75 N CB 1.449 39.903 38.487 -0.056 0.000 1.651 75 N HN 0.727 nan 8.380 nan 0.000 0.593 76 S N -1.011 114.665 115.700 -0.041 0.000 3.672 76 S HA -0.109 4.362 4.470 0.001 0.000 0.319 76 S C -0.427 174.158 174.600 -0.026 0.000 1.151 76 S CA 0.345 58.529 58.200 -0.027 0.000 0.911 76 S CB -1.690 61.498 63.200 -0.019 0.000 0.939 76 S HN 0.439 nan 8.310 nan 0.000 0.524 77 L N 0.062 121.265 121.223 -0.033 0.000 2.303 77 L HA 0.574 4.915 4.340 0.001 0.000 0.266 77 L C 0.711 177.567 176.870 -0.023 0.000 1.011 77 L CA -1.091 53.730 54.840 -0.032 0.000 0.818 77 L CB 1.046 43.074 42.059 -0.053 0.000 1.326 77 L HN 0.132 nan 8.230 nan 0.000 0.435 78 R N 2.432 122.923 120.500 -0.016 0.000 2.399 78 R HA 0.164 4.504 4.340 0.001 0.000 0.324 78 R C -2.354 173.938 176.300 -0.012 0.000 1.030 78 R CA -1.108 54.987 56.100 -0.009 0.000 0.984 78 R CB 0.350 30.649 30.300 -0.001 0.000 0.961 78 R HN 0.172 nan 8.270 nan 0.000 0.433 79 P HA 0.091 nan 4.420 nan 0.000 0.267 79 P C 0.342 177.636 177.300 -0.009 0.000 1.209 79 P CA 0.628 63.719 63.100 -0.013 0.000 0.763 79 P CB 1.211 32.904 31.700 -0.013 0.000 0.816 80 G N 2.100 110.893 108.800 -0.010 0.000 2.199 80 G HA2 -0.197 3.764 3.960 0.001 0.000 0.254 80 G HA3 -0.197 3.764 3.960 0.001 0.000 0.254 80 G C 0.441 175.340 174.900 -0.002 0.000 0.982 80 G CA 0.017 45.114 45.100 -0.006 0.000 0.632 80 G HN 0.856 nan 8.290 nan 0.000 0.529 81 A N 0.126 122.944 122.820 -0.002 0.000 2.407 81 A HA 0.676 4.996 4.320 0.001 0.000 0.248 81 A C 0.827 178.415 177.584 0.007 0.000 1.082 81 A CA 1.118 53.158 52.037 0.004 0.000 0.785 81 A CB 0.724 19.728 19.000 0.007 0.000 1.020 81 A HN 1.497 nan 8.150 nan 0.000 0.489 82 S N 1.595 117.303 115.700 0.013 0.000 2.411 82 S HA 0.574 5.045 4.470 0.001 0.000 0.294 82 S C -0.518 174.101 174.600 0.032 0.000 1.115 82 S CA -0.466 57.747 58.200 0.021 0.000 1.071 82 S CB -0.835 62.375 63.200 0.016 0.000 0.967 82 S HN 0.488 nan 8.310 nan 0.000 0.488 83 L N 3.757 125.008 121.223 0.047 0.000 2.370 83 L HA 0.670 5.010 4.340 0.001 0.000 0.266 83 L C 0.888 177.826 176.870 0.114 0.000 1.002 83 L CA -1.302 53.582 54.840 0.073 0.000 0.818 83 L CB 1.763 43.856 42.059 0.058 0.000 1.325 83 L HN 0.675 nan 8.230 nan 0.000 0.418 84 G N 0.727 109.616 108.800 0.149 0.000 2.442 84 G HA2 0.415 4.376 3.960 0.001 0.000 0.249 84 G HA3 0.415 4.376 3.960 0.001 0.000 0.249 84 G C -1.392 173.568 174.900 0.100 0.000 1.263 84 G CA 0.134 45.292 45.100 0.097 0.000 0.846 84 G HN 0.370 nan 8.290 nan 0.000 0.555 85 F N 2.239 121.939 119.950 -0.417 0.000 2.653 85 F HA 0.530 5.058 4.527 0.001 0.000 0.327 85 F C -0.896 174.675 175.800 -0.382 0.000 1.195 85 F CA -1.218 56.642 58.000 -0.233 0.000 0.993 85 F CB 0.998 39.985 39.000 -0.021 0.000 1.259 85 F HN 0.645 nan 8.300 nan 0.000 0.478 86 H N 5.005 124.000 119.070 -0.125 0.000 3.012 86 H HA 0.611 5.167 4.556 0.001 0.000 0.367 86 H C -0.945 174.240 175.328 -0.239 0.000 1.211 86 H CA -1.051 54.775 56.048 -0.370 0.000 1.139 86 H CB 2.426 31.726 29.762 -0.770 0.000 1.838 86 H HN 0.428 nan 8.280 nan 0.000 0.550 87 I N 2.521 122.972 120.570 -0.199 0.000 2.325 87 I HA 0.166 4.336 4.170 0.001 0.000 0.291 87 I C -0.743 175.282 176.117 -0.153 0.000 1.019 87 I CA -0.281 60.860 61.300 -0.265 0.000 1.302 87 I CB 0.282 38.064 38.000 -0.363 0.000 1.401 87 I HN 0.351 nan 8.210 nan 0.000 0.485 88 Y N 3.976 124.194 120.300 -0.137 0.000 2.419 88 Y HA 0.138 4.688 4.550 0.001 0.000 0.328 88 Y C 1.482 177.359 175.900 -0.037 0.000 1.162 88 Y CA -0.651 57.448 58.100 -0.001 0.000 1.174 88 Y CB 1.333 39.809 38.460 0.026 0.000 1.228 88 Y HN 0.602 nan 8.280 nan 0.000 0.473 89 E N 0.548 120.845 120.200 0.162 0.000 2.435 89 E HA -0.000 4.350 4.350 0.001 0.000 0.195 89 E C -0.103 176.543 176.600 0.077 0.000 1.029 89 E CA 0.393 56.888 56.400 0.158 0.000 0.865 89 E CB 0.419 30.234 29.700 0.190 0.000 0.833 89 E HN 0.353 nan 8.360 nan 0.000 0.510 90 K N 0.675 121.122 120.400 0.078 0.000 2.376 90 K HA 0.323 4.643 4.320 0.001 0.000 0.257 90 K C -0.241 176.370 176.600 0.018 0.000 0.939 90 K CA -0.570 55.742 56.287 0.042 0.000 0.809 90 K CB 1.693 34.228 32.500 0.059 0.000 1.121 90 K HN 0.071 nan 8.250 nan 0.000 0.425 91 G N 2.171 110.965 108.800 -0.010 0.000 2.909 91 G HA2 0.058 4.019 3.960 0.001 0.000 0.269 91 G HA3 0.058 4.019 3.960 0.001 0.000 0.269 91 G C -0.491 174.416 174.900 0.011 0.000 0.726 91 G CA 0.090 45.184 45.100 -0.010 0.000 2.082 91 G HN 0.341 nan 8.290 nan 0.000 0.588 92 S N 0.054 115.763 115.700 0.015 0.000 2.720 92 S HA 0.345 4.815 4.470 0.001 0.000 0.278 92 S C -0.577 174.053 174.600 0.049 0.000 1.172 92 S CA -0.661 57.560 58.200 0.035 0.000 1.019 92 S CB 0.699 63.925 63.200 0.043 0.000 1.049 92 S HN 0.302 nan 8.310 nan 0.000 0.483 93 c N 5.489 124.134 118.600 0.075 0.000 2.566 93 c HA 0.487 5.058 4.570 0.001 0.000 0.300 93 c C 0.026 174.323 174.090 0.344 0.000 1.147 93 c CA -0.699 55.726 56.329 0.160 0.000 1.644 93 c CB -1.112 41.368 42.510 -0.051 0.000 1.691 93 c HN 0.697 nan 8.230 nan 0.000 0.440 94 V N 3.376 123.465 119.914 0.292 0.000 2.406 94 V HA 0.349 4.470 4.120 0.001 0.000 0.272 94 V C 0.540 176.603 176.094 -0.052 0.000 1.043 94 V CA -0.234 62.146 62.300 0.133 0.000 0.915 94 V CB 0.502 32.356 31.823 0.051 0.000 0.988 94 V HN 0.677 nan 8.190 nan 0.000 0.466 95 R N 5.708 126.124 120.500 -0.141 0.000 2.528 95 R HA 0.361 4.702 4.340 0.001 0.000 0.271 95 R C -1.360 174.772 176.300 -0.281 0.000 1.056 95 R CA -1.525 54.320 56.100 -0.425 0.000 1.117 95 R CB 0.745 30.924 30.300 -0.202 0.000 1.085 95 R HN 0.506 nan 8.270 nan 0.000 0.530 96 P HA -0.095 nan 4.420 nan 0.000 0.236 96 P C -0.150 176.735 177.300 -0.692 0.000 1.177 96 P CA 1.141 63.970 63.100 -0.452 0.000 0.773 96 P CB 0.301 31.855 31.700 -0.244 0.000 0.878 97 D N -1.838 118.230 120.400 -0.553 0.000 2.423 97 D HA -0.038 4.603 4.640 0.001 0.000 0.212 97 D C 0.223 176.385 176.300 -0.229 0.000 1.060 97 D CA -0.140 53.659 54.000 -0.335 0.000 0.872 97 D CB -0.391 40.314 40.800 -0.158 0.000 1.012 97 D HN -0.009 nan 8.370 nan 0.000 0.503 98 F N 1.060 120.969 119.950 -0.068 0.000 3.034 98 F HA -0.167 4.361 4.527 0.001 0.000 0.286 98 F C 1.300 177.034 175.800 -0.110 0.000 0.804 98 F CA -0.015 57.925 58.000 -0.101 0.000 1.161 98 F CB -2.117 36.796 39.000 -0.146 0.000 1.317 98 F HN 0.012 nan 8.300 nan 0.000 0.453 99 E N -0.003 120.228 120.200 0.051 0.000 2.285 99 E HA 0.022 4.373 4.350 0.001 0.000 0.194 99 E C 1.007 177.638 176.600 0.053 0.000 0.997 99 E CA 1.128 57.553 56.400 0.042 0.000 0.845 99 E CB 0.042 29.755 29.700 0.023 0.000 0.782 99 E HN 0.440 nan 8.360 nan 0.000 0.491 100 S N 0.089 115.822 115.700 0.056 0.000 2.269 100 S HA 0.721 5.192 4.470 0.001 0.000 0.194 100 S C -0.061 174.582 174.600 0.070 0.000 1.547 100 S CA -0.678 57.552 58.200 0.051 0.000 1.186 100 S CB 1.357 64.574 63.200 0.029 0.000 1.069 100 S HN 0.166 nan 8.310 nan 0.000 0.473 101 A N 2.203 125.061 122.820 0.064 0.000 2.468 101 A HA 1.030 5.351 4.320 0.001 0.000 0.277 101 A C 0.722 178.365 177.584 0.097 0.000 1.203 101 A CA -0.426 51.654 52.037 0.071 0.000 0.932 101 A CB 0.417 19.456 19.000 0.065 0.000 1.438 101 A HN 0.757 nan 8.150 nan 0.000 0.468 102 G N -1.437 107.492 108.800 0.215 0.000 3.374 102 G HA2 0.540 4.500 3.960 0.001 0.000 0.200 102 G HA3 0.540 4.500 3.960 0.001 0.000 0.200 102 G C 0.708 175.816 174.900 0.347 0.000 1.801 102 G CA 0.088 45.320 45.100 0.220 0.000 0.842 102 G HN 2.349 nan 8.290 nan 0.000 0.688 103 G N -0.177 108.763 108.800 0.235 0.000 2.846 103 G HA2 -0.170 3.790 3.960 0.001 0.000 0.254 103 G HA3 -0.170 3.790 3.960 0.001 0.000 0.254 103 G C -0.195 174.574 174.900 -0.218 0.000 1.017 103 G CA 0.042 45.152 45.100 0.018 0.000 1.188 103 G HN 0.857 nan 8.290 nan 0.000 0.518 104 H N 0.061 118.744 119.070 -0.645 0.000 3.094 104 H HA 0.119 4.675 4.556 0.001 0.000 0.320 104 H C 1.039 176.079 175.328 -0.481 0.000 1.000 104 H CA -0.014 55.546 56.048 -0.814 0.000 1.413 104 H CB 0.558 29.886 29.762 -0.723 0.000 1.405 104 H HN 0.505 nan 8.280 nan 0.000 0.586 105 F N 4.204 123.972 119.950 -0.304 0.000 2.571 105 F HA -0.091 4.436 4.527 0.001 0.000 0.390 105 F C 0.323 176.040 175.800 -0.138 0.000 1.043 105 F CA 0.061 57.948 58.000 -0.188 0.000 1.164 105 F CB 0.140 39.046 39.000 -0.157 0.000 1.049 105 F HN 0.513 nan 8.300 nan 0.000 0.552 106 N N 7.921 126.197 118.700 -0.707 0.000 2.687 106 N HA 0.285 5.026 4.740 0.001 0.000 0.275 106 N C -2.023 173.200 175.510 -0.479 0.000 1.789 106 N CA -1.475 51.272 53.050 -0.505 0.000 0.806 106 N CB 0.432 38.746 38.487 -0.288 0.000 1.256 106 N HN 0.281 nan 8.380 nan 0.000 0.500 107 P HA -0.021 nan 4.420 nan 0.000 0.226 107 P C 0.536 177.707 177.300 -0.215 0.000 1.153 107 P CA 0.513 63.377 63.100 -0.395 0.000 0.777 107 P CB 0.613 32.078 31.700 -0.392 0.000 0.794 108 L N -0.927 120.172 121.223 -0.207 0.000 2.769 108 L HA 0.263 4.603 4.340 0.001 0.000 0.240 108 L C 0.266 177.076 176.870 -0.100 0.000 1.163 108 L CA -0.302 54.460 54.840 -0.131 0.000 0.962 108 L CB -1.473 40.510 42.059 -0.126 0.000 1.258 108 L HN -0.093 nan 8.230 nan 0.000 0.513 109 N N 1.101 119.744 118.700 -0.095 0.000 2.688 109 N HA -0.255 4.485 4.740 0.001 0.000 0.258 109 N C -0.159 175.325 175.510 -0.044 0.000 1.016 109 N CA 0.768 53.783 53.050 -0.058 0.000 0.747 109 N CB -0.480 37.976 38.487 -0.052 0.000 0.895 109 N HN 0.350 nan 8.380 nan 0.000 0.543 110 K N 0.433 120.818 120.400 -0.026 0.000 2.238 110 K HA 0.367 4.687 4.320 0.001 0.000 0.239 110 K C 0.077 176.651 176.600 -0.044 0.000 0.987 110 K CA -0.791 55.457 56.287 -0.064 0.000 0.857 110 K CB 1.204 33.625 32.500 -0.132 0.000 1.154 110 K HN 0.223 nan 8.250 nan 0.000 0.439 111 E N 0.638 120.764 120.200 -0.124 0.000 2.371 111 E HA 0.007 4.358 4.350 0.001 0.000 0.257 111 E C -0.603 175.679 176.600 -0.530 0.000 1.134 111 E CA -0.257 56.043 56.400 -0.167 0.000 0.919 111 E CB 0.498 30.140 29.700 -0.097 0.000 1.025 111 E HN 0.359 nan 8.360 nan 0.000 0.438 112 H N 0.063 118.730 119.070 -0.672 0.000 2.897 112 H HA 0.308 4.864 4.556 0.001 0.000 0.347 112 H C -0.033 175.110 175.328 -0.308 0.000 1.068 112 H CA 1.564 57.192 56.048 -0.699 0.000 1.426 112 H CB 0.386 30.001 29.762 -0.246 0.000 1.410 112 H HN 0.587 nan 8.280 nan 0.000 0.597 113 G N 3.838 112.034 108.800 -1.006 0.000 3.400 113 G HA2 -0.174 3.787 3.960 0.001 0.000 0.679 113 G HA3 -0.174 3.787 3.960 0.001 0.000 0.679 113 G C 0.226 174.950 174.900 -0.293 0.000 1.239 113 G CA -0.244 44.523 45.100 -0.556 0.000 1.049 113 G HN 0.617 nan 8.290 nan 0.000 0.539 114 F N 0.935 120.712 119.950 -0.288 0.000 2.154 114 F HA -0.160 4.368 4.527 0.001 0.000 0.301 114 F C 2.335 178.102 175.800 -0.056 0.000 1.087 114 F CA 1.690 59.538 58.000 -0.254 0.000 1.274 114 F CB 0.104 38.758 39.000 -0.576 0.000 1.009 114 F HN 0.455 nan 8.300 nan 0.000 0.485 115 N N -0.704 118.084 118.700 0.147 0.000 2.236 115 N HA -0.035 4.706 4.740 0.001 0.000 0.196 115 N C -0.012 175.544 175.510 0.077 0.000 1.114 115 N CA 0.094 53.216 53.050 0.119 0.000 0.859 115 N CB -0.359 38.222 38.487 0.156 0.000 0.982 115 N HN 0.101 nan 8.380 nan 0.000 0.493 116 N N 2.915 121.643 118.700 0.047 0.000 2.497 116 N HA 0.057 4.797 4.740 0.001 0.000 0.268 116 N C -1.647 173.864 175.510 0.001 0.000 1.171 116 N CA -1.198 51.859 53.050 0.012 0.000 0.948 116 N CB 1.508 39.980 38.487 -0.026 0.000 1.069 116 N HN -0.004 nan 8.380 nan 0.000 0.460 117 P HA 0.008 nan 4.420 nan 0.000 0.233 117 P C 0.838 178.115 177.300 -0.038 0.000 1.167 117 P CA 0.759 63.850 63.100 -0.014 0.000 0.770 117 P CB 0.289 31.984 31.700 -0.008 0.000 0.837 118 M N -0.239 119.334 119.600 -0.046 0.000 2.581 118 M HA 0.200 4.680 4.480 0.001 0.000 0.224 118 M C 0.930 177.167 176.300 -0.104 0.000 1.171 118 M CA -0.058 55.203 55.300 -0.065 0.000 0.993 118 M CB -0.723 31.846 32.600 -0.051 0.000 1.685 118 M HN -0.189 nan 8.290 nan 0.000 0.479 119 G N 1.532 110.267 108.800 -0.110 0.000 2.442 119 G HA2 0.327 4.287 3.960 0.001 0.000 0.249 119 G HA3 0.327 4.287 3.960 0.001 0.000 0.249 119 G C -0.299 174.437 174.900 -0.274 0.000 1.263 119 G CA 0.099 45.111 45.100 -0.148 0.000 0.846 119 G HN 0.718 nan 8.290 nan 0.000 0.555 120 H N 0.429 119.341 119.070 -0.264 0.000 2.893 120 H HA -0.061 4.496 4.556 0.001 0.000 0.290 120 H C -1.453 173.705 175.328 -0.284 0.000 1.252 120 H CA -0.857 54.960 56.048 -0.385 0.000 1.798 120 H CB -0.543 28.941 29.762 -0.464 0.000 2.189 120 H HN 0.685 nan 8.280 nan 0.000 0.477 121 H N 2.611 121.641 119.070 -0.067 0.000 3.001 121 H HA 0.232 4.789 4.556 0.001 0.000 0.334 121 H C 1.404 176.708 175.328 -0.041 0.000 1.034 121 H CA 0.483 56.472 56.048 -0.099 0.000 1.420 121 H CB 1.229 30.941 29.762 -0.084 0.000 1.405 121 H HN 0.720 nan 8.280 nan 0.000 0.593 122 A N 3.491 126.321 122.820 0.016 0.000 1.978 122 A HA -0.148 4.172 4.320 0.001 0.000 0.220 122 A C 2.360 180.034 177.584 0.149 0.000 1.170 122 A CA 1.658 53.726 52.037 0.052 0.000 0.636 122 A CB -0.682 18.264 19.000 -0.090 0.000 0.810 122 A HN 0.865 nan 8.150 nan 0.000 0.448 123 G N -0.673 108.204 108.800 0.128 0.000 3.314 123 G HA2 0.247 4.208 3.960 0.001 0.000 0.238 123 G HA3 0.247 4.208 3.960 0.001 0.000 0.238 123 G C -0.498 174.356 174.900 -0.075 0.000 1.184 123 G CA -0.155 44.978 45.100 0.056 0.000 0.806 123 G HN 0.304 nan 8.290 nan 0.000 0.536 124 D N 1.097 121.444 120.400 -0.088 0.000 2.339 124 D HA 0.352 4.993 4.640 0.001 0.000 0.256 124 D C 0.438 176.685 176.300 -0.089 0.000 1.214 124 D CA 0.373 54.241 54.000 -0.220 0.000 0.877 124 D CB 1.561 41.950 40.800 -0.685 0.000 1.111 124 D HN 0.120 nan 8.370 nan 0.000 0.478 125 L N 3.195 124.471 121.223 0.088 0.000 2.286 125 L HA 0.532 4.873 4.340 0.001 0.000 0.265 125 L C -2.272 174.877 176.870 0.465 0.000 1.012 125 L CA -2.320 52.668 54.840 0.246 0.000 0.818 125 L CB 1.245 43.309 42.059 0.008 0.000 1.337 125 L HN 0.061 nan 8.230 nan 0.000 0.438 126 P HA 0.072 nan 4.420 nan 0.000 0.269 126 P C -1.092 176.475 177.300 0.445 0.000 1.215 126 P CA -0.197 63.179 63.100 0.459 0.000 0.780 126 P CB 0.219 32.049 31.700 0.217 0.000 0.898 127 N N 0.563 119.521 118.700 0.431 0.000 2.441 127 N HA 0.071 4.812 4.740 0.001 0.000 0.251 127 N C -0.215 175.407 175.510 0.186 0.000 1.242 127 N CA -0.391 52.818 53.050 0.264 0.000 0.898 127 N CB 0.037 38.614 38.487 0.150 0.000 1.100 127 N HN 0.321 nan 8.380 nan 0.000 0.443 128 L N 1.937 123.230 121.223 0.115 0.000 2.416 128 L HA 0.107 4.447 4.340 0.001 0.000 0.272 128 L C 0.360 177.234 176.870 0.007 0.000 1.161 128 L CA 0.083 54.925 54.840 0.003 0.000 0.845 128 L CB 0.424 42.411 42.059 -0.120 0.000 1.119 128 L HN 0.439 nan 8.230 nan 0.000 0.464 129 E N 3.728 123.925 120.200 -0.006 0.000 2.103 129 E HA 0.219 4.569 4.350 0.001 0.000 0.254 129 E C -0.620 175.964 176.600 -0.026 0.000 0.940 129 E CA -0.471 55.926 56.400 -0.004 0.000 0.771 129 E CB 1.440 31.146 29.700 0.010 0.000 1.153 129 E HN 0.235 nan 8.360 nan 0.000 0.428 130 V N 2.038 121.933 119.914 -0.031 0.000 2.655 130 V HA 0.174 4.295 4.120 0.001 0.000 0.300 130 V C 1.263 177.340 176.094 -0.029 0.000 1.044 130 V CA 0.053 62.329 62.300 -0.040 0.000 1.095 130 V CB 0.861 32.661 31.823 -0.038 0.000 0.952 130 V HN 0.634 nan 8.190 nan 0.000 0.485 131 G N 2.519 111.299 108.800 -0.034 0.000 2.543 131 G HA2 0.468 4.429 3.960 0.001 0.000 0.290 131 G HA3 0.468 4.429 3.960 0.001 0.000 0.290 131 G C 1.051 175.939 174.900 -0.021 0.000 1.310 131 G CA -0.090 44.995 45.100 -0.025 0.000 1.025 131 G HN 0.993 nan 8.290 nan 0.000 0.502 132 A N -0.337 122.473 122.820 -0.016 0.000 1.978 132 A HA -0.088 4.232 4.320 0.001 0.000 0.220 132 A C 1.997 179.572 177.584 -0.015 0.000 1.170 132 A CA 2.201 54.230 52.037 -0.013 0.000 0.636 132 A CB -0.613 18.381 19.000 -0.010 0.000 0.810 132 A HN 0.623 nan 8.150 nan 0.000 0.448 133 D N -0.553 119.836 120.400 -0.018 0.000 2.347 133 D HA -0.224 4.416 4.640 0.001 0.000 0.189 133 D C 1.590 177.875 176.300 -0.024 0.000 1.020 133 D CA 2.329 56.315 54.000 -0.022 0.000 0.875 133 D CB -0.838 39.944 40.800 -0.030 0.000 0.928 133 D HN 1.030 nan 8.370 nan 0.000 0.454 134 G N 0.273 109.056 108.800 -0.028 0.000 2.141 134 G HA2 -0.283 3.677 3.960 0.001 0.000 0.242 134 G HA3 -0.283 3.677 3.960 0.001 0.000 0.242 134 G C 0.046 174.917 174.900 -0.049 0.000 0.982 134 G CA 0.390 45.470 45.100 -0.033 0.000 0.662 134 G HN 0.443 nan 8.290 nan 0.000 0.527 135 K N -0.489 119.878 120.400 -0.054 0.000 2.259 135 K HA 0.768 5.089 4.320 0.001 0.000 0.249 135 K C -0.822 175.726 176.600 -0.087 0.000 0.942 135 K CA -0.894 55.348 56.287 -0.075 0.000 0.816 135 K CB 3.246 35.707 32.500 -0.065 0.000 1.155 135 K HN 0.302 nan 8.250 nan 0.000 0.428 136 V N 1.594 121.434 119.914 -0.124 0.000 2.656 136 V HA 0.436 4.557 4.120 0.001 0.000 0.307 136 V C -1.793 174.206 176.094 -0.158 0.000 1.051 136 V CA -0.358 61.863 62.300 -0.132 0.000 0.893 136 V CB 1.904 33.630 31.823 -0.162 0.000 0.999 136 V HN 0.851 nan 8.190 nan 0.000 0.426 137 D N 4.674 125.005 120.400 -0.115 0.000 2.381 137 D HA 0.451 5.092 4.640 0.001 0.000 0.245 137 D C -0.894 175.383 176.300 -0.038 0.000 1.297 137 D CA 0.097 54.038 54.000 -0.099 0.000 0.931 137 D CB 1.451 42.209 40.800 -0.069 0.000 1.334 137 D HN 0.706 nan 8.370 nan 0.000 0.535 138 V N -0.382 119.515 119.914 -0.028 0.000 3.158 138 V HA 0.749 4.870 4.120 0.001 0.000 0.311 138 V C -0.772 175.358 176.094 0.060 0.000 1.181 138 V CA -0.945 61.357 62.300 0.003 0.000 1.054 138 V CB 2.042 33.861 31.823 -0.005 0.000 1.085 138 V HN 0.117 nan 8.190 nan 0.000 0.446 139 I N 2.755 123.353 120.570 0.046 0.000 2.382 139 I HA 0.591 4.762 4.170 0.001 0.000 0.286 139 I C 0.020 176.217 176.117 0.132 0.000 1.002 139 I CA -0.433 60.928 61.300 0.102 0.000 1.135 139 I CB 1.687 39.734 38.000 0.079 0.000 1.288 139 I HN 0.503 nan 8.210 nan 0.000 0.448 140 M N 4.903 124.616 119.600 0.188 0.000 2.423 140 M HA 0.333 4.814 4.480 0.001 0.000 0.335 140 M C -0.100 176.310 176.300 0.183 0.000 1.177 140 M CA -0.321 55.097 55.300 0.197 0.000 1.038 140 M CB 1.535 34.312 32.600 0.295 0.000 1.641 140 M HN 0.565 nan 8.290 nan 0.000 0.455 141 N N 1.294 120.076 118.700 0.137 0.000 2.456 141 N HA 0.532 5.272 4.740 0.001 0.000 0.288 141 N C -1.495 174.087 175.510 0.119 0.000 1.059 141 N CA -0.073 53.047 53.050 0.117 0.000 0.946 141 N CB 1.388 39.922 38.487 0.078 0.000 1.150 141 N HN 0.734 nan 8.380 nan 0.000 0.479 142 A N 4.852 127.746 122.820 0.124 0.000 2.802 142 A HA 0.379 4.700 4.320 0.001 0.000 0.344 142 A C -1.750 175.903 177.584 0.115 0.000 1.215 142 A CA -1.295 50.820 52.037 0.130 0.000 0.821 142 A CB 0.809 19.897 19.000 0.147 0.000 1.099 142 A HN 0.624 nan 8.150 nan 0.000 0.479 143 P HA -0.091 nan 4.420 nan 0.000 0.225 143 P C -0.039 177.317 177.300 0.092 0.000 1.148 143 P CA 1.190 64.342 63.100 0.087 0.000 0.779 143 P CB 0.315 32.061 31.700 0.078 0.000 0.780 144 D N -0.165 120.305 120.400 0.117 0.000 2.643 144 D HA 0.105 4.745 4.640 0.001 0.000 0.244 144 D C 0.732 177.124 176.300 0.152 0.000 1.257 144 D CA 0.375 54.443 54.000 0.114 0.000 0.831 144 D CB 0.635 41.501 40.800 0.111 0.000 1.043 144 D HN 0.278 nan 8.370 nan 0.000 0.488 145 T N -2.870 111.772 114.554 0.147 0.000 2.804 145 T HA 0.715 5.066 4.350 0.001 0.000 0.290 145 T C -0.350 174.407 174.700 0.094 0.000 1.099 145 T CA -0.872 61.326 62.100 0.163 0.000 1.011 145 T CB 2.774 71.722 68.868 0.133 0.000 1.291 145 T HN -0.046 nan 8.240 nan 0.000 0.523 146 S N -0.792 114.941 115.700 0.056 0.000 2.611 146 S HA 0.412 4.883 4.470 0.001 0.000 0.270 146 S C -0.855 173.733 174.600 -0.019 0.000 1.131 146 S CA -0.917 57.299 58.200 0.026 0.000 0.826 146 S CB 0.531 63.754 63.200 0.040 0.000 1.095 146 S HN 0.762 nan 8.310 nan 0.000 0.461 147 L N 0.960 122.167 121.223 -0.026 0.000 2.693 147 L HA 0.377 4.717 4.340 0.001 0.000 0.235 147 L C 0.382 177.229 176.870 -0.039 0.000 1.127 147 L CA -0.091 54.709 54.840 -0.068 0.000 0.914 147 L CB -0.025 41.980 42.059 -0.088 0.000 1.193 147 L HN 0.516 nan 8.230 nan 0.000 0.502 148 K N 1.299 121.692 120.400 -0.011 0.000 2.383 148 K HA -0.027 4.294 4.320 0.001 0.000 0.286 148 K C 0.919 177.521 176.600 0.002 0.000 1.051 148 K CA -0.020 56.269 56.287 0.002 0.000 0.974 148 K CB 1.118 33.625 32.500 0.012 0.000 0.968 148 K HN -0.075 nan 8.250 nan 0.000 0.475 149 K N 2.284 122.687 120.400 0.004 0.000 2.362 149 K HA -0.072 4.248 4.320 0.001 0.000 0.200 149 K C 1.314 177.921 176.600 0.012 0.000 1.046 149 K CA 1.267 57.557 56.287 0.004 0.000 0.952 149 K CB 0.088 32.593 32.500 0.007 0.000 0.753 149 K HN 0.765 nan 8.250 nan 0.000 0.466 150 G N -0.283 108.526 108.800 0.014 0.000 3.141 150 G HA2 -0.005 3.956 3.960 0.001 0.000 0.218 150 G HA3 -0.005 3.956 3.960 0.001 0.000 0.218 150 G C -0.212 174.701 174.900 0.022 0.000 1.170 150 G CA -0.268 44.842 45.100 0.017 0.000 0.769 150 G HN 0.227 nan 8.290 nan 0.000 0.546 151 S N -0.069 115.648 115.700 0.028 0.000 2.489 151 S HA 0.299 4.770 4.470 0.001 0.000 0.291 151 S C 1.369 176.007 174.600 0.063 0.000 1.151 151 S CA -0.672 57.552 58.200 0.040 0.000 1.082 151 S CB 1.400 64.625 63.200 0.042 0.000 1.019 151 S HN 0.370 nan 8.310 nan 0.000 0.492 152 K N 4.378 124.815 120.400 0.062 0.000 2.442 152 K HA 0.105 4.426 4.320 0.001 0.000 0.198 152 K C 0.652 177.340 176.600 0.147 0.000 1.042 152 K CA 1.107 57.440 56.287 0.077 0.000 0.958 152 K CB -0.140 32.380 32.500 0.033 0.000 0.766 152 K HN 0.699 nan 8.250 nan 0.000 0.474 153 L N 1.147 122.469 121.223 0.164 0.000 2.628 153 L HA 0.136 4.477 4.340 0.001 0.000 0.229 153 L C 0.301 177.330 176.870 0.264 0.000 1.137 153 L CA -0.529 54.475 54.840 0.273 0.000 0.909 153 L CB -0.422 41.734 42.059 0.162 0.000 1.137 153 L HN 0.152 nan 8.230 nan 0.000 0.470 154 N N 1.964 120.749 118.700 0.142 0.000 2.475 154 N HA 0.020 4.761 4.740 0.001 0.000 0.267 154 N C 0.966 176.330 175.510 -0.243 0.000 1.169 154 N CA 0.125 53.163 53.050 -0.019 0.000 0.947 154 N CB 0.864 39.346 38.487 -0.009 0.000 1.061 154 N HN 0.295 nan 8.380 nan 0.000 0.466 155 I N 1.065 121.425 120.570 -0.350 0.000 3.645 155 I HA 0.210 4.381 4.170 0.001 0.000 0.300 155 I C 0.481 176.413 176.117 -0.309 0.000 1.260 155 I CA 0.171 61.152 61.300 -0.532 0.000 1.365 155 I CB 0.243 37.932 38.000 -0.519 0.000 1.077 155 I HN 0.334 nan 8.210 nan 0.000 0.439 156 L N 4.194 125.295 121.223 -0.204 0.000 2.990 156 L HA 0.297 4.638 4.340 0.001 0.000 0.231 156 L C -0.355 176.456 176.870 -0.098 0.000 1.341 156 L CA 0.087 54.839 54.840 -0.146 0.000 1.208 156 L CB -1.299 40.652 42.059 -0.180 0.000 1.571 156 L HN 0.414 nan 8.230 nan 0.000 0.453 157 D N -1.283 119.054 120.400 -0.104 0.000 2.506 157 D HA -0.021 4.619 4.640 0.001 0.000 0.272 157 D C 0.941 177.222 176.300 -0.032 0.000 1.214 157 D CA -0.406 53.563 54.000 -0.053 0.000 1.067 157 D CB 0.706 41.484 40.800 -0.038 0.000 1.117 157 D HN 0.008 nan 8.370 nan 0.000 0.578 158 E N -0.569 119.625 120.200 -0.010 0.000 2.114 158 E HA -0.254 4.097 4.350 0.001 0.000 0.199 158 E C 1.205 177.804 176.600 -0.001 0.000 1.008 158 E CA 1.861 58.260 56.400 -0.000 0.000 0.810 158 E CB -0.276 29.428 29.700 0.008 0.000 0.739 158 E HN 0.490 nan 8.360 nan 0.000 0.456 159 D N -1.108 119.290 120.400 -0.005 0.000 2.162 159 D HA 0.110 4.750 4.640 0.001 0.000 0.203 159 D C 0.719 177.008 176.300 -0.019 0.000 0.967 159 D CA 1.352 55.350 54.000 -0.003 0.000 0.840 159 D CB -0.039 40.765 40.800 0.007 0.000 0.972 159 D HN 0.339 nan 8.370 nan 0.000 0.482 160 G N -1.018 107.753 108.800 -0.049 0.000 2.760 160 G HA2 -0.078 3.882 3.960 0.001 0.000 0.246 160 G HA3 -0.078 3.882 3.960 0.001 0.000 0.246 160 G C -0.531 174.295 174.900 -0.123 0.000 1.359 160 G CA -0.150 44.905 45.100 -0.076 0.000 0.861 160 G HN 0.283 nan 8.290 nan 0.000 0.541 161 S N -0.870 114.730 115.700 -0.167 0.000 2.599 161 S HA 0.924 5.395 4.470 0.001 0.000 0.287 161 S C 0.173 174.643 174.600 -0.217 0.000 1.105 161 S CA 0.084 58.134 58.200 -0.250 0.000 0.899 161 S CB 1.982 64.896 63.200 -0.476 0.000 1.100 161 S HN 2.134 nan 8.310 nan 0.000 0.482 162 A N 1.231 123.928 122.820 -0.207 0.000 2.342 162 A HA 0.833 5.154 4.320 0.001 0.000 0.323 162 A C -1.229 176.210 177.584 -0.242 0.000 1.125 162 A CA -0.636 51.324 52.037 -0.128 0.000 0.785 162 A CB 0.292 19.255 19.000 -0.061 0.000 1.221 162 A HN 0.626 nan 8.150 nan 0.000 0.463 163 F N 1.715 121.699 119.950 0.057 0.000 2.410 163 F HA 0.609 5.136 4.527 0.001 0.000 0.349 163 F C 0.188 176.063 175.800 0.125 0.000 1.117 163 F CA -0.249 57.836 58.000 0.141 0.000 1.104 163 F CB 1.300 40.445 39.000 0.242 0.000 1.122 163 F HN 0.286 nan 8.300 nan 0.000 0.483 164 I N 4.390 125.164 120.570 0.341 0.000 2.545 164 I HA 0.390 4.560 4.170 0.001 0.000 0.292 164 I C -0.609 175.729 176.117 0.369 0.000 1.040 164 I CA -0.735 60.675 61.300 0.185 0.000 1.068 164 I CB 2.224 40.187 38.000 -0.062 0.000 1.251 164 I HN 0.438 nan 8.210 nan 0.000 0.424 165 I N 4.867 125.548 120.570 0.186 0.000 2.353 165 I HA 0.294 4.465 4.170 0.001 0.000 0.293 165 I C 0.108 176.239 176.117 0.022 0.000 0.992 165 I CA -0.594 60.801 61.300 0.157 0.000 1.268 165 I CB 0.614 38.628 38.000 0.023 0.000 1.387 165 I HN 0.442 nan 8.210 nan 0.000 0.478 166 H N 4.731 123.872 119.070 0.119 0.000 2.505 166 H HA 0.060 4.616 4.556 0.001 0.000 0.351 166 H C 0.728 176.107 175.328 0.085 0.000 1.151 166 H CA -0.181 55.943 56.048 0.127 0.000 1.339 166 H CB 1.804 31.670 29.762 0.174 0.000 1.483 166 H HN 0.694 nan 8.280 nan 0.000 0.558 167 E N 1.876 122.138 120.200 0.103 0.000 2.333 167 E HA -0.163 4.188 4.350 0.001 0.000 0.198 167 E C 0.050 176.702 176.600 0.086 0.000 1.007 167 E CA 1.010 57.456 56.400 0.077 0.000 0.845 167 E CB 0.541 30.276 29.700 0.058 0.000 0.766 167 E HN 0.543 nan 8.360 nan 0.000 0.507 168 Q N -0.973 118.902 119.800 0.125 0.000 2.590 168 Q HA 0.587 4.927 4.340 0.001 0.000 0.295 168 Q C -1.721 174.342 176.000 0.105 0.000 0.973 168 Q CA -0.452 55.407 55.803 0.093 0.000 0.768 168 Q CB 2.026 30.817 28.738 0.088 0.000 1.479 168 Q HN 0.212 nan 8.270 nan 0.000 0.419 169 A N 1.266 124.120 122.820 0.056 0.000 2.407 169 A HA 0.227 4.548 4.320 0.001 0.000 0.248 169 A C -0.543 177.049 177.584 0.014 0.000 1.082 169 A CA -0.007 52.043 52.037 0.022 0.000 0.785 169 A CB 0.304 19.288 19.000 -0.026 0.000 1.020 169 A HN 0.626 nan 8.150 nan 0.000 0.489 170 D N 0.813 121.209 120.400 -0.006 0.000 2.308 170 D HA 0.170 4.811 4.640 0.001 0.000 0.251 170 D C 0.117 176.287 176.300 -0.216 0.000 1.127 170 D CA -0.188 53.824 54.000 0.021 0.000 0.876 170 D CB 1.088 42.033 40.800 0.242 0.000 1.176 170 D HN 0.515 nan 8.370 nan 0.000 0.446 171 D N 2.692 123.050 120.400 -0.071 0.000 2.328 171 D HA -0.084 4.557 4.640 0.001 0.000 0.221 171 D C 0.399 176.712 176.300 0.023 0.000 1.072 171 D CA -0.180 53.766 54.000 -0.090 0.000 0.850 171 D CB -0.863 39.938 40.800 0.002 0.000 0.922 171 D HN 0.635 nan 8.370 nan 0.000 0.516 172 Y N -1.389 119.008 120.300 0.162 0.000 4.324 172 Y HA -0.299 4.251 4.550 0.001 0.000 0.224 172 Y C 0.830 176.760 175.900 0.050 0.000 1.113 172 Y CA 0.150 58.309 58.100 0.099 0.000 1.887 172 Y CB -1.279 37.279 38.460 0.164 0.000 1.602 172 Y HN 0.251 nan 8.280 nan 0.000 0.654 173 L N -1.346 120.012 121.223 0.223 0.000 2.753 173 L HA 0.273 4.614 4.340 0.001 0.000 0.238 173 L C 0.808 177.749 176.870 0.118 0.000 1.028 173 L CA 1.321 56.243 54.840 0.137 0.000 0.966 173 L CB 0.499 42.621 42.059 0.106 0.000 1.681 173 L HN -0.024 nan 8.230 nan 0.000 0.511 174 T N 1.971 116.603 114.554 0.131 0.000 2.845 174 T HA 0.312 4.663 4.350 0.001 0.000 0.288 174 T C -0.050 174.686 174.700 0.061 0.000 0.980 174 T CA -0.444 61.699 62.100 0.070 0.000 1.071 174 T CB 0.613 69.502 68.868 0.035 0.000 0.941 174 T HN 0.073 nan 8.240 nan 0.000 0.487 175 N N 3.633 122.348 118.700 0.025 0.000 2.525 175 N HA 0.197 4.937 4.740 0.001 0.000 0.271 175 N C -1.167 174.306 175.510 -0.063 0.000 1.194 175 N CA -1.357 51.690 53.050 -0.005 0.000 0.964 175 N CB 1.315 39.806 38.487 0.006 0.000 1.126 175 N HN 0.474 nan 8.380 nan 0.000 0.452 176 P HA 0.100 nan 4.420 nan 0.000 0.245 176 P C 0.003 177.040 177.300 -0.438 0.000 1.199 176 P CA 0.368 63.385 63.100 -0.138 0.000 0.807 176 P CB 0.466 32.082 31.700 -0.140 0.000 1.002 177 S N -1.260 114.058 115.700 -0.636 0.000 2.741 177 S HA 0.497 4.968 4.470 0.001 0.000 0.247 177 S C 1.206 175.379 174.600 -0.711 0.000 1.050 177 S CA 0.023 57.613 58.200 -1.017 0.000 1.025 177 S CB -0.413 62.333 63.200 -0.756 0.000 0.897 177 S HN 0.265 nan 8.310 nan 0.000 0.508 178 G N 2.436 110.882 108.800 -0.590 0.000 2.225 178 G HA2 -0.357 3.604 3.960 0.001 0.000 0.267 178 G HA3 -0.357 3.604 3.960 0.001 0.000 0.267 178 G C 0.316 175.204 174.900 -0.020 0.000 1.024 178 G CA 0.076 45.128 45.100 -0.079 0.000 0.784 178 G HN 0.632 nan 8.290 nan 0.000 0.507 179 N N -1.645 117.023 118.700 -0.055 0.000 2.754 179 N HA -0.219 4.521 4.740 0.001 0.000 0.248 179 N C 1.278 176.808 175.510 0.033 0.000 1.093 179 N CA 1.241 54.288 53.050 -0.005 0.000 0.699 179 N CB -1.151 37.342 38.487 0.010 0.000 1.016 179 N HN 0.837 nan 8.380 nan 0.000 0.552 180 S N -0.875 114.850 115.700 0.042 0.000 2.558 180 S HA 0.350 4.821 4.470 0.001 0.000 0.217 180 S C 1.362 176.117 174.600 0.258 0.000 0.975 180 S CA 0.486 58.767 58.200 0.135 0.000 0.912 180 S CB 0.858 64.127 63.200 0.115 0.000 0.776 180 S HN 0.950 nan 8.310 nan 0.000 0.526 181 G N 1.727 110.658 108.800 0.219 0.000 2.584 181 G HA2 0.084 4.045 3.960 0.001 0.000 0.229 181 G HA3 0.084 4.045 3.960 0.001 0.000 0.229 181 G C -0.038 175.016 174.900 0.257 0.000 1.320 181 G CA -0.680 44.535 45.100 0.191 0.000 0.891 181 G HN 1.058 nan 8.290 nan 0.000 0.573 182 A N -0.087 122.810 122.820 0.128 0.000 2.555 182 A HA 0.503 4.824 4.320 0.001 0.000 0.233 182 A C 1.007 178.547 177.584 -0.073 0.000 1.060 182 A CA 1.143 53.210 52.037 0.050 0.000 0.759 182 A CB 0.032 19.044 19.000 0.019 0.000 0.995 182 A HN 0.843 nan 8.150 nan 0.000 0.506 183 R N 1.502 121.920 120.500 -0.137 0.000 2.220 183 R HA 0.306 4.647 4.340 0.001 0.000 0.340 183 R C 0.606 176.941 176.300 0.059 0.000 1.076 183 R CA 0.123 56.087 56.100 -0.228 0.000 0.920 183 R CB 0.182 30.434 30.300 -0.081 0.000 1.062 183 R HN 0.793 nan 8.270 nan 0.000 0.469 184 I N -0.791 119.802 120.570 0.038 0.000 4.035 184 I HA 0.206 4.377 4.170 0.001 0.000 0.321 184 I C -0.153 176.085 176.117 0.202 0.000 1.289 184 I CA -0.085 61.286 61.300 0.118 0.000 1.236 184 I CB 0.876 38.900 38.000 0.041 0.000 1.076 184 I HN 0.038 nan 8.210 nan 0.000 0.418 185 V N 0.988 120.948 119.914 0.077 0.000 2.760 185 V HA 0.462 4.583 4.120 0.001 0.000 0.309 185 V C -1.078 174.802 176.094 -0.357 0.000 1.077 185 V CA -0.746 61.516 62.300 -0.064 0.000 0.910 185 V CB 1.856 33.646 31.823 -0.055 0.000 1.008 185 V HN 0.356 nan 8.190 nan 0.000 0.424 186 c N 3.027 121.218 118.600 -0.682 0.000 2.609 186 c HA 0.943 5.513 4.570 0.001 0.000 0.313 186 c C 0.268 174.140 174.090 -0.364 0.000 1.175 186 c CA 0.095 55.971 56.329 -0.755 0.000 1.434 186 c CB 0.827 42.281 42.510 -1.759 0.000 2.005 186 c HN 1.221 nan 8.230 nan 0.000 0.471 187 G N 2.987 111.709 108.800 -0.130 0.000 2.617 187 G HA2 0.763 4.724 3.960 0.001 0.000 0.306 187 G HA3 0.763 4.724 3.960 0.001 0.000 0.306 187 G C -1.035 173.907 174.900 0.071 0.000 1.360 187 G CA -0.029 45.062 45.100 -0.016 0.000 0.983 187 G HN 1.353 nan 8.290 nan 0.000 0.496 188 A N 1.486 124.336 122.820 0.050 0.000 2.305 188 A HA 0.712 5.032 4.320 0.001 0.000 0.322 188 A C -0.687 176.961 177.584 0.106 0.000 1.187 188 A CA -0.587 51.487 52.037 0.062 0.000 0.825 188 A CB 1.431 20.447 19.000 0.026 0.000 1.164 188 A HN 1.120 nan 8.150 nan 0.000 0.498 189 L N 3.856 125.148 121.223 0.114 0.000 2.265 189 L HA 0.521 4.862 4.340 0.001 0.000 0.289 189 L C -0.582 176.315 176.870 0.045 0.000 1.033 189 L CA -0.144 54.764 54.840 0.114 0.000 0.814 189 L CB 0.497 42.660 42.059 0.173 0.000 1.203 189 L HN 0.627 nan 8.230 nan 0.000 0.423 190 L N 4.810 126.064 121.223 0.052 0.000 2.417 190 L HA 0.610 4.950 4.340 0.001 0.000 0.268 190 L C 0.963 177.843 176.870 0.016 0.000 1.158 190 L CA -0.156 54.703 54.840 0.032 0.000 0.819 190 L CB 0.536 42.620 42.059 0.042 0.000 1.112 190 L HN 0.759 nan 8.230 nan 0.000 0.458 191 G N 0.000 108.803 108.800 0.005 0.000 5.446 191 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 191 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 191 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925