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 2fjx_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.748 174.700 0.079 0.000 1.109 24 T CA 0.000 62.124 62.100 0.040 0.000 1.349 24 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 25 W N 0.812 122.199 121.300 0.145 0.000 2.392 25 W HA 0.204 4.864 4.660 0.000 0.000 0.279 25 W C 2.110 178.902 176.519 0.456 0.000 1.225 25 W CA 0.520 58.083 57.345 0.363 0.000 1.233 25 W CB -0.338 29.417 29.460 0.491 0.000 1.122 25 W HN 0.452 nan 8.180 nan 0.000 0.561 26 L N 0.745 122.172 121.223 0.340 0.000 2.131 26 L HA -0.246 4.094 4.340 0.001 0.000 0.210 26 L C 2.492 179.512 176.870 0.250 0.000 1.092 26 L CA 2.103 57.014 54.840 0.118 0.000 0.759 26 L CB -0.492 41.498 42.059 -0.116 0.000 0.903 26 L HN 0.061 nan 8.230 nan 0.000 0.435 27 S N -2.311 113.478 115.700 0.148 0.000 2.439 27 S HA -0.070 4.400 4.470 0.001 0.000 0.224 27 S C 1.497 176.099 174.600 0.003 0.000 1.029 27 S CA 0.457 58.699 58.200 0.071 0.000 0.946 27 S CB -0.263 62.943 63.200 0.010 0.000 0.797 27 S HN 0.413 nan 8.310 nan 0.000 0.504 28 D N 0.697 121.043 120.400 -0.090 0.000 2.269 28 D HA 0.087 4.727 4.640 0.001 0.000 0.208 28 D C -0.569 175.326 176.300 -0.674 0.000 0.963 28 D CA 0.838 54.566 54.000 -0.453 0.000 0.864 28 D CB -0.029 40.334 40.800 -0.728 0.000 0.936 28 D HN 0.458 nan 8.370 nan 0.000 0.505 29 F N -0.662 119.431 119.950 0.240 0.000 2.646 29 F HA 0.288 4.815 4.527 0.000 0.000 0.336 29 F C -1.917 174.016 175.800 0.221 0.000 1.437 29 F CA -2.003 56.101 58.000 0.173 0.000 1.142 29 F CB 1.661 40.726 39.000 0.108 0.000 1.530 29 F HN -0.224 nan 8.300 nan 0.000 0.591 30 P HA -0.212 nan 4.420 nan 0.000 0.216 30 P C 1.755 179.188 177.300 0.222 0.000 1.150 30 P CA 1.373 64.635 63.100 0.270 0.000 0.837 30 P CB 0.295 32.088 31.700 0.155 0.000 0.786 31 Q N -0.822 119.072 119.800 0.157 0.000 2.230 31 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 31 Q C 1.833 177.858 176.000 0.042 0.000 0.963 31 Q CA 1.152 57.014 55.803 0.098 0.000 0.866 31 Q CB -0.368 28.419 28.738 0.081 0.000 0.931 31 Q HN 0.115 nan 8.270 nan 0.000 0.452 32 A N -0.493 122.298 122.820 -0.047 0.000 2.123 32 A HA -0.007 4.313 4.320 0.001 0.000 0.214 32 A C -0.188 177.190 177.584 -0.343 0.000 1.152 32 A CA -0.079 51.791 52.037 -0.279 0.000 0.728 32 A CB -0.135 18.546 19.000 -0.532 0.000 0.814 32 A HN 0.362 nan 8.150 nan 0.000 0.464 33 W N -1.582 119.785 121.300 0.112 0.000 2.417 33 W HA 0.552 5.212 4.660 0.001 0.000 0.317 33 W C 1.234 177.795 176.519 0.071 0.000 1.121 33 W CA -0.430 56.967 57.345 0.088 0.000 1.208 33 W CB 1.422 30.944 29.460 0.102 0.000 1.253 33 W HN 0.129 nan 8.180 nan 0.000 0.533 34 A N 1.773 124.790 122.820 0.328 0.000 1.972 34 A HA -0.202 4.118 4.320 0.001 0.000 0.219 34 A C 1.619 179.307 177.584 0.172 0.000 1.169 34 A CA 1.579 53.734 52.037 0.197 0.000 0.635 34 A CB -0.302 18.790 19.000 0.154 0.000 0.810 34 A HN 0.757 nan 8.150 nan 0.000 0.446 35 E N -0.751 119.563 120.200 0.191 0.000 2.418 35 E HA -0.047 4.303 4.350 0.001 0.000 0.197 35 E C 1.601 178.277 176.600 0.125 0.000 1.026 35 E CA 1.433 57.906 56.400 0.122 0.000 0.862 35 E CB -0.021 29.719 29.700 0.067 0.000 0.799 35 E HN 0.833 nan 8.360 nan 0.000 0.518 36 T N -6.159 108.503 114.554 0.181 0.000 3.028 36 T HA 0.175 4.526 4.350 0.001 0.000 0.262 36 T C 1.689 176.475 174.700 0.143 0.000 0.916 36 T CA 0.110 62.304 62.100 0.156 0.000 0.873 36 T CB 0.346 69.325 68.868 0.185 0.000 1.232 36 T HN 0.097 nan 8.240 nan 0.000 0.529 37 G N 0.939 109.833 108.800 0.157 0.000 2.939 37 G HA2 0.518 4.478 3.960 0.001 0.000 0.210 37 G HA3 0.518 4.478 3.960 0.001 0.000 0.210 37 G C 0.983 175.934 174.900 0.086 0.000 1.160 37 G CA 0.161 45.330 45.100 0.115 0.000 0.770 37 G HN 1.111 nan 8.290 nan 0.000 0.543 38 G N -0.360 108.493 108.800 0.089 0.000 2.796 38 G HA2 0.010 3.970 3.960 0.001 0.000 0.571 38 G HA3 0.010 3.970 3.960 0.001 0.000 0.571 38 G C -0.081 174.863 174.900 0.074 0.000 1.370 38 G CA -0.161 44.981 45.100 0.071 0.000 0.856 38 G HN 0.721 nan 8.290 nan 0.000 0.538 39 M N 1.477 121.118 119.600 0.068 0.000 2.248 39 M HA 0.528 5.008 4.480 0.001 0.000 0.345 39 M C 1.229 177.568 176.300 0.066 0.000 1.243 39 M CA 0.808 56.156 55.300 0.080 0.000 1.090 39 M CB 0.164 32.811 32.600 0.078 0.000 1.683 39 M HN 1.605 nan 8.290 nan 0.000 0.450 40 G N 4.473 113.319 108.800 0.075 0.000 2.621 40 G HA2 0.558 4.518 3.960 0.001 0.000 0.271 40 G HA3 0.558 4.518 3.960 0.001 0.000 0.271 40 G C -1.479 173.431 174.900 0.016 0.000 1.236 40 G CA -0.724 44.397 45.100 0.036 0.000 0.958 40 G HN 0.955 nan 8.290 nan 0.000 0.512 41 L N -0.573 120.614 121.223 -0.061 0.000 2.949 41 L HA 0.511 4.851 4.340 0.001 0.000 0.258 41 L C -0.094 176.668 176.870 -0.181 0.000 0.941 41 L CA -0.871 53.930 54.840 -0.065 0.000 1.053 41 L CB 1.155 43.196 42.059 -0.029 0.000 1.550 41 L HN 0.736 nan 8.230 nan 0.000 0.493 42 A N 4.119 126.796 122.820 -0.239 0.000 2.655 42 A HA 0.361 4.681 4.320 0.001 0.000 0.297 42 A C 1.226 178.722 177.584 -0.146 0.000 1.461 42 A CA 0.237 52.062 52.037 -0.354 0.000 1.146 42 A CB -0.051 18.768 19.000 -0.301 0.000 1.108 42 A HN 1.060 nan 8.150 nan 0.000 0.550 43 V N 1.031 120.871 119.914 -0.124 0.000 2.720 43 V HA -0.169 3.951 4.120 0.001 0.000 0.256 43 V C 1.786 177.864 176.094 -0.026 0.000 1.082 43 V CA 1.620 63.887 62.300 -0.055 0.000 1.101 43 V CB -0.766 31.032 31.823 -0.042 0.000 0.693 43 V HN 0.765 nan 8.190 nan 0.000 0.479 44 R N -0.196 120.290 120.500 -0.022 0.000 2.276 44 R HA 0.232 4.573 4.340 0.001 0.000 0.196 44 R C 0.452 176.763 176.300 0.017 0.000 0.961 44 R CA 0.093 56.197 56.100 0.008 0.000 1.024 44 R CB -0.199 30.116 30.300 0.025 0.000 0.940 44 R HN 0.541 nan 8.270 nan 0.000 0.480 45 Q N 0.852 120.659 119.800 0.012 0.000 2.296 45 Q HA 0.383 4.724 4.340 0.001 0.000 0.257 45 Q C -0.430 175.590 176.000 0.033 0.000 0.942 45 Q CA -0.325 55.494 55.803 0.028 0.000 0.939 45 Q CB 1.789 30.549 28.738 0.037 0.000 1.198 45 Q HN 0.082 nan 8.270 nan 0.000 0.429 46 A N 5.121 127.966 122.820 0.042 0.000 2.462 46 A HA 0.363 4.684 4.320 0.001 0.000 0.243 46 A C -1.965 175.662 177.584 0.073 0.000 1.076 46 A CA -0.928 51.142 52.037 0.055 0.000 0.773 46 A CB -0.428 18.608 19.000 0.061 0.000 1.010 46 A HN 0.441 nan 8.150 nan 0.000 0.493 47 P HA 0.094 nan 4.420 nan 0.000 0.262 47 P C -0.668 176.721 177.300 0.149 0.000 1.182 47 P CA 0.425 63.588 63.100 0.105 0.000 0.761 47 P CB 0.212 31.957 31.700 0.075 0.000 0.795 48 L N 4.396 125.695 121.223 0.127 0.000 2.410 48 L HA 0.237 4.577 4.340 0.001 0.000 0.273 48 L C 0.646 177.591 176.870 0.124 0.000 1.152 48 L CA -0.011 54.898 54.840 0.114 0.000 0.855 48 L CB 0.030 42.151 42.059 0.104 0.000 1.129 48 L HN 0.275 nan 8.230 nan 0.000 0.463 49 I N 4.377 124.988 120.570 0.068 0.000 2.354 49 I HA 0.263 4.433 4.170 0.001 0.000 0.292 49 I C -0.248 175.889 176.117 0.034 0.000 0.989 49 I CA -0.555 60.751 61.300 0.009 0.000 1.188 49 I CB 1.832 39.772 38.000 -0.101 0.000 1.342 49 I HN 0.362 nan 8.210 nan 0.000 0.457 50 I N 8.026 128.613 120.570 0.028 0.000 2.307 50 I HA 0.317 4.487 4.170 0.001 0.000 0.287 50 I C -2.166 173.957 176.117 0.010 0.000 1.054 50 I CA -2.322 59.009 61.300 0.051 0.000 1.218 50 I CB 0.217 38.222 38.000 0.008 0.000 1.398 50 I HN 0.200 nan 8.210 nan 0.000 0.475 51 P HA 0.306 nan 4.420 nan 0.000 0.271 51 P C -0.221 177.098 177.300 0.031 0.000 1.216 51 P CA -0.216 62.897 63.100 0.023 0.000 0.771 51 P CB 0.819 32.537 31.700 0.030 0.000 0.864 52 L N 2.425 123.662 121.223 0.024 0.000 2.399 52 L HA 0.366 4.707 4.340 0.001 0.000 0.265 52 L C 0.996 177.902 176.870 0.059 0.000 1.089 52 L CA -0.969 53.898 54.840 0.046 0.000 0.802 52 L CB 0.574 42.678 42.059 0.075 0.000 1.180 52 L HN 0.288 nan 8.230 nan 0.000 0.454 53 K N 0.386 120.829 120.400 0.072 0.000 2.319 53 K HA 0.114 4.434 4.320 0.001 0.000 0.265 53 K C 0.990 177.626 176.600 0.059 0.000 1.000 53 K CA 0.172 56.497 56.287 0.062 0.000 0.943 53 K CB 0.765 33.305 32.500 0.066 0.000 0.950 53 K HN 0.730 nan 8.250 nan 0.000 0.485 54 A N 1.427 124.274 122.820 0.045 0.000 1.958 54 A HA -0.190 4.130 4.320 0.001 0.000 0.221 54 A C 1.874 179.481 177.584 0.039 0.000 1.178 54 A CA 2.416 54.476 52.037 0.038 0.000 0.642 54 A CB -0.820 18.197 19.000 0.029 0.000 0.816 54 A HN 0.868 nan 8.150 nan 0.000 0.453 55 T N -3.350 111.229 114.554 0.041 0.000 3.105 55 T HA 0.311 4.661 4.350 0.001 0.000 0.253 55 T C 0.508 175.234 174.700 0.044 0.000 1.047 55 T CA 0.390 62.511 62.100 0.036 0.000 0.944 55 T CB -0.191 68.693 68.868 0.028 0.000 1.016 55 T HN 0.142 nan 8.240 nan 0.000 0.544 56 S N 2.152 117.895 115.700 0.072 0.000 2.562 56 S HA 0.431 4.901 4.470 0.001 0.000 0.281 56 S C 0.194 174.837 174.600 0.072 0.000 1.333 56 S CA -0.315 57.947 58.200 0.103 0.000 1.052 56 S CB 1.058 64.372 63.200 0.190 0.000 0.884 56 S HN 0.575 nan 8.310 nan 0.000 0.506 57 T N 2.870 117.418 114.554 -0.011 0.000 2.900 57 T HA 0.542 4.893 4.350 0.001 0.000 0.295 57 T C -2.900 171.517 174.700 -0.472 0.000 1.044 57 T CA -2.269 59.742 62.100 -0.148 0.000 0.995 57 T CB 0.977 69.767 68.868 -0.130 0.000 1.072 57 T HN 0.185 nan 8.240 nan 0.000 0.473 58 P HA 0.253 nan 4.420 nan 0.000 0.267 58 P C -1.299 175.404 177.300 -0.995 0.000 1.200 58 P CA -0.326 61.656 63.100 -1.865 0.000 0.772 58 P CB 0.541 31.319 31.700 -1.536 0.000 0.855 59 V N 2.163 121.566 119.914 -0.852 0.000 2.656 59 V HA 0.556 4.677 4.120 0.001 0.000 0.307 59 V C -0.760 175.259 176.094 -0.126 0.000 1.051 59 V CA -0.355 61.777 62.300 -0.279 0.000 0.893 59 V CB 1.966 33.749 31.823 -0.066 0.000 0.999 59 V HN 0.487 nan 8.190 nan 0.000 0.426 60 S N 7.358 123.009 115.700 -0.081 0.000 2.667 60 S HA 0.606 5.077 4.470 0.001 0.000 0.304 60 S C -0.654 173.950 174.600 0.006 0.000 1.135 60 S CA -0.600 57.590 58.200 -0.017 0.000 1.125 60 S CB 0.192 63.366 63.200 -0.044 0.000 0.996 60 S HN 0.630 nan 8.310 nan 0.000 0.474 61 I N 4.478 125.069 120.570 0.034 0.000 2.365 61 I HA 0.347 4.517 4.170 0.001 0.000 0.291 61 I C 0.617 176.715 176.117 -0.032 0.000 1.004 61 I CA -0.908 60.402 61.300 0.016 0.000 1.311 61 I CB 0.863 38.884 38.000 0.034 0.000 1.401 61 I HN 0.311 nan 8.210 nan 0.000 0.491 62 K N 4.539 124.913 120.400 -0.043 0.000 2.382 62 K HA 0.031 4.352 4.320 0.001 0.000 0.275 62 K C -0.232 176.233 176.600 -0.225 0.000 1.009 62 K CA -0.086 56.160 56.287 -0.069 0.000 0.970 62 K CB 0.754 33.248 32.500 -0.011 0.000 0.934 62 K HN 0.453 nan 8.250 nan 0.000 0.479 63 Q N 3.350 123.049 119.800 -0.170 0.000 2.295 63 Q HA 0.093 4.434 4.340 0.001 0.000 0.259 63 Q C -1.232 174.661 176.000 -0.178 0.000 0.976 63 Q CA 0.024 55.682 55.803 -0.242 0.000 0.923 63 Q CB 0.254 28.962 28.738 -0.049 0.000 1.185 63 Q HN 0.240 nan 8.270 nan 0.000 0.410 64 Y N 4.604 124.946 120.300 0.070 0.000 2.511 64 Y HA 0.253 4.804 4.550 0.001 0.000 0.332 64 Y C -1.687 174.240 175.900 0.045 0.000 1.177 64 Y CA -2.419 55.713 58.100 0.053 0.000 1.422 64 Y CB -0.448 38.045 38.460 0.055 0.000 1.271 64 Y HN 0.622 nan 8.280 nan 0.000 0.550 65 P HA -0.040 nan 4.420 nan 0.000 0.263 65 P C -0.408 176.950 177.300 0.097 0.000 1.175 65 P CA 0.272 63.426 63.100 0.089 0.000 0.761 65 P CB 0.399 32.139 31.700 0.067 0.000 0.794 66 M N 2.813 122.446 119.600 0.055 0.000 2.364 66 M HA 0.314 4.795 4.480 0.001 0.000 0.334 66 M C 0.128 176.437 176.300 0.015 0.000 1.107 66 M CA -0.544 54.789 55.300 0.056 0.000 0.988 66 M CB 1.292 33.926 32.600 0.056 0.000 1.673 66 M HN 0.403 nan 8.290 nan 0.000 0.441 67 S N 2.688 118.401 115.700 0.021 0.000 2.589 67 S HA 0.020 4.490 4.470 0.001 0.000 0.265 67 S C 0.678 175.258 174.600 -0.034 0.000 1.342 67 S CA -0.241 57.959 58.200 -0.000 0.000 1.005 67 S CB 1.067 64.276 63.200 0.016 0.000 0.909 67 S HN 0.950 nan 8.310 nan 0.000 0.555 68 Q N 0.371 120.150 119.800 -0.036 0.000 2.119 68 Q HA -0.199 4.141 4.340 0.001 0.000 0.201 68 Q C 2.077 178.033 176.000 -0.073 0.000 0.972 68 Q CA 1.759 57.532 55.803 -0.050 0.000 0.847 68 Q CB -0.263 28.454 28.738 -0.034 0.000 0.903 68 Q HN 0.956 nan 8.270 nan 0.000 0.433 69 E N -0.267 119.888 120.200 -0.075 0.000 2.058 69 E HA -0.246 4.104 4.350 0.001 0.000 0.194 69 E C 1.779 178.160 176.600 -0.365 0.000 0.997 69 E CA 1.286 57.609 56.400 -0.128 0.000 0.801 69 E CB -0.201 29.473 29.700 -0.042 0.000 0.746 69 E HN 0.470 nan 8.360 nan 0.000 0.450 70 A N 1.300 123.901 122.820 -0.365 0.000 1.898 70 A HA -0.171 4.150 4.320 0.001 0.000 0.216 70 A C 2.234 179.648 177.584 -0.284 0.000 1.181 70 A CA 1.538 53.227 52.037 -0.579 0.000 0.620 70 A CB -0.580 18.341 19.000 -0.132 0.000 0.819 70 A HN 0.266 nan 8.150 nan 0.000 0.442 71 R N -0.869 119.577 120.500 -0.090 0.000 2.081 71 R HA -0.121 4.219 4.340 0.001 0.000 0.235 71 R C 1.716 178.083 176.300 0.113 0.000 1.131 71 R CA 1.541 57.676 56.100 0.059 0.000 0.960 71 R CB -0.352 29.911 30.300 -0.061 0.000 0.856 71 R HN 0.380 nan 8.270 nan 0.000 0.436 72 L N -0.133 121.088 121.223 -0.003 0.000 2.141 72 L HA 0.014 4.354 4.340 0.001 0.000 0.209 72 L C 2.398 179.291 176.870 0.038 0.000 1.094 72 L CA 1.996 56.854 54.840 0.030 0.000 0.763 72 L CB -0.953 41.103 42.059 -0.006 0.000 0.908 72 L HN 0.373 nan 8.230 nan 0.000 0.437 73 G N -0.957 107.791 108.800 -0.088 0.000 2.421 73 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 73 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 73 G C 1.684 176.699 174.900 0.191 0.000 1.143 73 G CA 0.520 45.616 45.100 -0.006 0.000 0.784 73 G HN 0.358 nan 8.290 nan 0.000 0.541 74 I N -0.013 120.653 120.570 0.159 0.000 2.480 74 I HA -0.006 4.164 4.170 0.001 0.000 0.251 74 I C 2.574 178.821 176.117 0.217 0.000 1.124 74 I CA 0.652 62.083 61.300 0.218 0.000 1.444 74 I CB -0.108 38.016 38.000 0.206 0.000 1.098 74 I HN 0.116 nan 8.210 nan 0.000 0.428 75 K N 1.554 122.123 120.400 0.281 0.000 2.052 75 K HA -0.232 4.089 4.320 0.001 0.000 0.215 75 K C -0.625 176.030 176.600 0.091 0.000 1.053 75 K CA 2.248 58.685 56.287 0.250 0.000 0.934 75 K CB -0.957 31.737 32.500 0.323 0.000 0.717 75 K HN 0.166 nan 8.250 nan 0.000 0.450 76 P HA -0.126 nan 4.420 nan 0.000 0.216 76 P C 0.468 177.703 177.300 -0.109 0.000 1.150 76 P CA 1.527 64.601 63.100 -0.044 0.000 0.837 76 P CB -0.037 31.598 31.700 -0.110 0.000 0.786 77 H N -1.257 117.804 119.070 -0.015 0.000 2.357 77 H HA -0.060 4.496 4.556 0.001 0.000 0.301 77 H C 1.884 177.159 175.328 -0.089 0.000 1.082 77 H CA 0.998 57.035 56.048 -0.019 0.000 1.342 77 H CB -0.835 28.934 29.762 0.012 0.000 1.389 77 H HN 0.025 nan 8.280 nan 0.000 0.511 78 I N 0.607 121.126 120.570 -0.084 0.000 2.226 78 I HA -0.215 3.955 4.170 0.001 0.000 0.245 78 I C 2.326 178.321 176.117 -0.204 0.000 1.100 78 I CA 1.244 62.369 61.300 -0.292 0.000 1.374 78 I CB -0.945 36.586 38.000 -0.782 0.000 1.057 78 I HN 0.291 nan 8.210 nan 0.000 0.413 79 Q N 1.322 121.047 119.800 -0.124 0.000 2.084 79 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 79 Q C 2.384 178.346 176.000 -0.063 0.000 0.978 79 Q CA 1.700 57.460 55.803 -0.071 0.000 0.844 79 Q CB -0.347 28.378 28.738 -0.021 0.000 0.898 79 Q HN 0.384 nan 8.270 nan 0.000 0.426 80 R N -0.584 119.883 120.500 -0.054 0.000 2.073 80 R HA -0.108 4.232 4.340 0.001 0.000 0.234 80 R C 2.137 178.413 176.300 -0.040 0.000 1.134 80 R CA 1.524 57.601 56.100 -0.037 0.000 0.952 80 R CB -0.352 29.931 30.300 -0.028 0.000 0.850 80 R HN 0.372 nan 8.270 nan 0.000 0.433 81 L N 0.580 121.770 121.223 -0.055 0.000 2.093 81 L HA -0.166 4.174 4.340 0.001 0.000 0.208 81 L C 2.421 179.213 176.870 -0.130 0.000 1.085 81 L CA 0.970 55.753 54.840 -0.094 0.000 0.755 81 L CB -0.308 41.681 42.059 -0.118 0.000 0.904 81 L HN 0.278 nan 8.230 nan 0.000 0.435 82 L N -0.568 120.575 121.223 -0.134 0.000 2.056 82 L HA -0.204 4.137 4.340 0.001 0.000 0.207 82 L C 2.184 179.005 176.870 -0.082 0.000 1.078 82 L CA 1.047 55.812 54.840 -0.125 0.000 0.749 82 L CB -0.530 41.460 42.059 -0.115 0.000 0.901 82 L HN 0.267 nan 8.230 nan 0.000 0.433 83 D N -0.332 120.031 120.400 -0.061 0.000 2.178 83 D HA -0.187 4.454 4.640 0.001 0.000 0.201 83 D C 2.093 178.371 176.300 -0.036 0.000 0.980 83 D CA 1.068 55.044 54.000 -0.040 0.000 0.842 83 D CB -0.064 40.719 40.800 -0.027 0.000 0.948 83 D HN 0.425 nan 8.370 nan 0.000 0.472 84 Q N -0.700 119.075 119.800 -0.043 0.000 2.451 84 Q HA 0.178 4.518 4.340 0.001 0.000 0.206 84 Q C 1.158 177.130 176.000 -0.047 0.000 0.947 84 Q CA 0.506 56.288 55.803 -0.034 0.000 0.937 84 Q CB 0.586 29.308 28.738 -0.026 0.000 1.025 84 Q HN 0.305 nan 8.270 nan 0.000 0.511 85 G N 0.823 109.584 108.800 -0.066 0.000 2.162 85 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 85 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 85 G C 0.714 175.562 174.900 -0.086 0.000 0.976 85 G CA 0.439 45.498 45.100 -0.069 0.000 0.655 85 G HN 0.408 nan 8.290 nan 0.000 0.533 86 I N -0.390 120.109 120.570 -0.118 0.000 2.500 86 I HA 0.188 4.358 4.170 0.001 0.000 0.252 86 I C 1.350 177.362 176.117 -0.174 0.000 1.142 86 I CA 0.856 62.065 61.300 -0.153 0.000 1.451 86 I CB -0.046 37.782 38.000 -0.287 0.000 1.093 86 I HN 0.120 nan 8.210 nan 0.000 0.430 87 L N 1.286 122.357 121.223 -0.253 0.000 2.334 87 L HA 0.550 4.891 4.340 0.001 0.000 0.276 87 L C -0.725 175.992 176.870 -0.255 0.000 1.014 87 L CA -0.737 53.876 54.840 -0.378 0.000 0.815 87 L CB 2.210 43.978 42.059 -0.483 0.000 1.268 87 L HN -0.154 nan 8.230 nan 0.000 0.428 88 V N 0.591 120.352 119.914 -0.254 0.000 3.049 88 V HA 0.635 4.755 4.120 0.001 0.000 0.309 88 V C -2.823 173.157 176.094 -0.190 0.000 1.148 88 V CA -2.440 59.755 62.300 -0.175 0.000 0.990 88 V CB 1.810 33.563 31.823 -0.116 0.000 1.039 88 V HN 0.471 nan 8.190 nan 0.000 0.430 89 P HA 0.519 nan 4.420 nan 0.000 0.269 89 P C -0.430 176.805 177.300 -0.109 0.000 1.215 89 P CA 0.043 63.068 63.100 -0.125 0.000 0.780 89 P CB 0.483 32.136 31.700 -0.078 0.000 0.898 90 C N 0.548 119.785 119.300 -0.105 0.000 3.306 90 C HA 0.627 5.088 4.460 0.001 0.000 0.335 90 C C -1.707 173.252 174.990 -0.051 0.000 1.382 90 C CA -0.595 58.381 59.018 -0.070 0.000 1.254 90 C CB 1.078 28.775 27.740 -0.070 0.000 1.555 90 C HN 0.591 nan 8.230 nan 0.000 0.463 91 Q N 1.576 121.362 119.800 -0.023 0.000 2.320 91 Q HA 0.656 4.997 4.340 0.001 0.000 0.268 91 Q C -0.956 175.054 176.000 0.016 0.000 1.023 91 Q CA 0.245 56.043 55.803 -0.009 0.000 0.744 91 Q CB 1.663 30.396 28.738 -0.008 0.000 1.246 91 Q HN 1.045 nan 8.270 nan 0.000 0.462 92 S N 3.188 118.908 115.700 0.033 0.000 2.549 92 S HA 0.595 5.065 4.470 0.001 0.000 0.280 92 S C -2.329 172.317 174.600 0.077 0.000 1.109 92 S CA -1.515 56.737 58.200 0.086 0.000 0.905 92 S CB 1.372 64.654 63.200 0.137 0.000 1.081 92 S HN 0.543 nan 8.310 nan 0.000 0.477 93 P HA 0.151 nan 4.420 nan 0.000 0.229 93 P C -0.741 176.472 177.300 -0.145 0.000 1.160 93 P CA 0.524 63.575 63.100 -0.082 0.000 0.777 93 P CB 0.054 31.651 31.700 -0.171 0.000 0.814 94 W N 0.468 121.754 121.300 -0.023 0.000 2.438 94 W HA 0.515 5.175 4.660 0.000 0.000 0.324 94 W C 0.224 176.748 176.519 0.007 0.000 1.119 94 W CA -0.160 57.173 57.345 -0.020 0.000 1.221 94 W CB 0.554 29.983 29.460 -0.053 0.000 1.253 94 W HN -0.252 nan 8.180 nan 0.000 0.555 95 N N 0.586 119.445 118.700 0.265 0.000 2.554 95 N HA 0.458 5.199 4.740 0.001 0.000 0.271 95 N C -1.448 174.180 175.510 0.197 0.000 1.081 95 N CA -0.411 52.761 53.050 0.204 0.000 0.994 95 N CB 1.265 39.822 38.487 0.117 0.000 1.641 95 N HN 0.319 nan 8.380 nan 0.000 0.511 96 T N 0.298 114.992 114.554 0.233 0.000 2.907 96 T HA 0.687 5.037 4.350 0.001 0.000 0.292 96 T C -2.963 171.834 174.700 0.162 0.000 1.043 96 T CA -1.993 60.221 62.100 0.190 0.000 1.003 96 T CB 1.932 70.937 68.868 0.227 0.000 1.084 96 T HN 0.161 nan 8.240 nan 0.000 0.483 97 P HA 0.397 nan 4.420 nan 0.000 0.271 97 P C -0.968 176.372 177.300 0.067 0.000 1.216 97 P CA -0.703 62.379 63.100 -0.029 0.000 0.776 97 P CB 0.406 31.957 31.700 -0.249 0.000 0.881 98 L N 3.711 124.977 121.223 0.073 0.000 2.322 98 L HA 0.468 4.808 4.340 0.001 0.000 0.279 98 L C -0.950 175.993 176.870 0.122 0.000 1.036 98 L CA -0.344 54.526 54.840 0.050 0.000 0.807 98 L CB 0.795 42.880 42.059 0.043 0.000 1.226 98 L HN 0.157 nan 8.230 nan 0.000 0.433 99 L N 5.416 126.707 121.223 0.114 0.000 2.362 99 L HA 0.642 4.982 4.340 0.001 0.000 0.271 99 L C -2.342 174.615 176.870 0.146 0.000 1.002 99 L CA -1.446 53.485 54.840 0.152 0.000 0.818 99 L CB 1.658 43.800 42.059 0.139 0.000 1.298 99 L HN 0.450 nan 8.230 nan 0.000 0.420 100 P HA 0.358 nan 4.420 nan 0.000 0.295 100 P C -1.189 176.227 177.300 0.195 0.000 1.354 100 P CA -0.376 62.900 63.100 0.294 0.000 0.814 100 P CB 1.162 33.095 31.700 0.389 0.000 0.935 101 V N 5.145 125.112 119.914 0.089 0.000 2.448 101 V HA 0.453 4.574 4.120 0.001 0.000 0.295 101 V C 0.404 176.368 176.094 -0.217 0.000 1.025 101 V CA -0.484 61.782 62.300 -0.057 0.000 0.859 101 V CB 1.509 33.311 31.823 -0.035 0.000 0.988 101 V HN 0.492 nan 8.190 nan 0.000 0.431 102 K N 4.089 124.294 120.400 -0.325 0.000 2.331 102 K HA 0.791 5.112 4.320 0.001 0.000 0.238 102 K C -0.538 175.940 176.600 -0.203 0.000 1.058 102 K CA -1.030 55.023 56.287 -0.389 0.000 0.871 102 K CB 2.287 34.396 32.500 -0.652 0.000 1.292 102 K HN 0.213 nan 8.250 nan 0.000 0.470 103 K N -0.454 119.851 120.400 -0.158 0.000 2.737 103 K HA 0.232 4.552 4.320 0.001 0.000 0.222 103 K C -1.205 175.350 176.600 -0.075 0.000 1.609 103 K CA -0.003 56.225 56.287 -0.097 0.000 0.976 103 K CB -1.364 31.092 32.500 -0.074 0.000 1.947 103 K HN 0.385 nan 8.250 nan 0.000 0.433 104 P HA -0.076 nan 4.420 nan 0.000 0.198 104 P C 0.862 178.138 177.300 -0.040 0.000 1.043 104 P CA 1.152 64.228 63.100 -0.040 0.000 0.892 104 P CB -0.432 31.253 31.700 -0.027 0.000 0.701 105 G N -2.116 106.665 108.800 -0.032 0.000 2.702 105 G HA2 0.295 4.255 3.960 0.001 0.000 0.254 105 G HA3 0.295 4.255 3.960 0.001 0.000 0.254 105 G C 0.368 175.248 174.900 -0.034 0.000 1.380 105 G CA 0.186 45.274 45.100 -0.020 0.000 1.042 105 G HN 0.207 nan 8.290 nan 0.000 0.557 106 T N -0.305 114.251 114.554 0.005 0.000 3.427 106 T HA 0.077 4.428 4.350 0.001 0.000 0.256 106 T C 0.604 175.367 174.700 0.106 0.000 1.172 106 T CA 0.408 62.531 62.100 0.037 0.000 1.018 106 T CB -1.082 67.839 68.868 0.088 0.000 0.981 106 T HN 0.372 nan 8.240 nan 0.000 0.555 107 N N 1.399 120.126 118.700 0.045 0.000 2.867 107 N HA 0.292 5.033 4.740 0.001 0.000 0.326 107 N C -0.960 174.568 175.510 0.030 0.000 1.355 107 N CA -0.223 52.901 53.050 0.122 0.000 0.830 107 N CB 0.330 38.874 38.487 0.095 0.000 1.152 107 N HN 0.313 nan 8.380 nan 0.000 0.569 108 D N -0.135 120.336 120.400 0.118 0.000 3.218 108 D HA -0.269 4.371 4.640 0.001 0.000 0.213 108 D C -1.098 175.214 176.300 0.020 0.000 1.192 108 D CA 0.773 54.829 54.000 0.095 0.000 0.940 108 D CB -1.381 39.435 40.800 0.028 0.000 0.841 108 D HN 0.301 nan 8.370 nan 0.000 0.391 109 Y N 1.135 121.472 120.300 0.061 0.000 2.480 109 Y HA 0.630 5.180 4.550 0.001 0.000 0.323 109 Y C 1.338 177.149 175.900 -0.148 0.000 1.267 109 Y CA -0.522 57.578 58.100 -0.000 0.000 1.336 109 Y CB 1.310 39.793 38.460 0.038 0.000 1.361 109 Y HN 0.479 nan 8.280 nan 0.000 0.518 110 R N -0.264 120.206 120.500 -0.049 0.000 2.764 110 R HA 0.374 4.714 4.340 0.001 0.000 0.250 110 R C -3.606 172.616 176.300 -0.130 0.000 1.122 110 R CA -1.998 53.901 56.100 -0.334 0.000 1.022 110 R CB 0.932 31.078 30.300 -0.256 0.000 1.266 110 R HN 0.228 nan 8.270 nan 0.000 0.454 111 P HA 0.096 nan 4.420 nan 0.000 0.267 111 P C -0.836 176.450 177.300 -0.023 0.000 1.209 111 P CA -0.361 62.713 63.100 -0.044 0.000 0.763 111 P CB 0.969 32.631 31.700 -0.063 0.000 0.816 112 V N 4.386 124.297 119.914 -0.005 0.000 2.482 112 V HA 0.282 4.402 4.120 0.001 0.000 0.295 112 V C -0.002 176.100 176.094 0.013 0.000 1.026 112 V CA -0.543 61.757 62.300 0.000 0.000 0.856 112 V CB 1.497 33.326 31.823 0.010 0.000 1.001 112 V HN 0.467 nan 8.190 nan 0.000 0.424 113 Q N 2.746 122.551 119.800 0.009 0.000 2.243 113 Q HA 0.305 4.645 4.340 0.001 0.000 0.252 113 Q C -0.688 175.363 176.000 0.086 0.000 0.909 113 Q CA -0.567 55.261 55.803 0.042 0.000 0.922 113 Q CB 1.384 30.165 28.738 0.072 0.000 1.215 113 Q HN 0.763 nan 8.270 nan 0.000 0.427 114 D N 4.771 125.241 120.400 0.117 0.000 2.468 114 D HA 0.114 4.754 4.640 0.001 0.000 0.218 114 D C -0.036 176.357 176.300 0.156 0.000 1.155 114 D CA 0.002 54.081 54.000 0.131 0.000 0.924 114 D CB 0.357 41.249 40.800 0.154 0.000 1.029 114 D HN 0.647 nan 8.370 nan 0.000 0.515 115 L N 3.487 124.807 121.223 0.163 0.000 2.629 115 L HA 0.219 4.559 4.340 0.001 0.000 0.230 115 L C 2.198 179.180 176.870 0.186 0.000 1.151 115 L CA -0.194 54.770 54.840 0.206 0.000 0.924 115 L CB 0.072 42.291 42.059 0.266 0.000 1.137 115 L HN 0.216 nan 8.230 nan 0.000 0.457 116 R N 0.117 120.706 120.500 0.149 0.000 2.091 116 R HA -0.160 4.181 4.340 0.001 0.000 0.238 116 R C 1.770 178.153 176.300 0.137 0.000 1.136 116 R CA 1.146 57.323 56.100 0.129 0.000 0.959 116 R CB -0.033 30.330 30.300 0.104 0.000 0.856 116 R HN 0.302 nan 8.270 nan 0.000 0.437 117 E N 0.169 120.459 120.200 0.151 0.000 2.274 117 E HA -0.092 4.258 4.350 0.001 0.000 0.194 117 E C 2.022 178.743 176.600 0.201 0.000 0.996 117 E CA 0.726 57.222 56.400 0.160 0.000 0.840 117 E CB 0.087 29.881 29.700 0.158 0.000 0.772 117 E HN 0.156 nan 8.360 nan 0.000 0.491 118 V N 1.954 121.985 119.914 0.195 0.000 2.407 118 V HA -0.169 3.952 4.120 0.001 0.000 0.245 118 V C 1.898 178.075 176.094 0.138 0.000 1.041 118 V CA 1.159 63.538 62.300 0.133 0.000 1.040 118 V CB -0.391 31.430 31.823 -0.004 0.000 0.671 118 V HN 0.184 nan 8.190 nan 0.000 0.455 119 N N 0.707 119.525 118.700 0.196 0.000 2.094 119 N HA -0.198 4.542 4.740 0.001 0.000 0.191 119 N C 1.761 177.355 175.510 0.140 0.000 1.023 119 N CA 1.414 54.586 53.050 0.204 0.000 0.857 119 N CB -0.314 38.268 38.487 0.157 0.000 1.013 119 N HN 0.502 nan 8.380 nan 0.000 0.426 120 K N 0.486 120.961 120.400 0.125 0.000 2.209 120 K HA -0.013 4.307 4.320 0.001 0.000 0.204 120 K C 1.597 178.265 176.600 0.113 0.000 1.048 120 K CA 0.841 57.191 56.287 0.104 0.000 0.940 120 K CB 0.034 32.593 32.500 0.100 0.000 0.729 120 K HN 0.189 nan 8.250 nan 0.000 0.451 121 R N 0.238 120.825 120.500 0.144 0.000 2.334 121 R HA 0.125 4.465 4.340 0.001 0.000 0.216 121 R C -0.166 176.207 176.300 0.122 0.000 0.905 121 R CA -0.111 56.086 56.100 0.161 0.000 1.064 121 R CB 0.700 31.174 30.300 0.290 0.000 1.046 121 R HN -0.106 nan 8.270 nan 0.000 0.508 122 V N 1.782 121.761 119.914 0.109 0.000 2.481 122 V HA 0.066 4.186 4.120 0.001 0.000 0.286 122 V C 0.202 176.355 176.094 0.099 0.000 1.042 122 V CA -0.789 61.577 62.300 0.111 0.000 0.928 122 V CB 1.596 33.556 31.823 0.230 0.000 0.986 122 V HN 0.091 nan 8.190 nan 0.000 0.462 123 E N 3.642 123.891 120.200 0.082 0.000 2.452 123 E HA 0.001 4.351 4.350 0.001 0.000 0.261 123 E C -0.240 176.391 176.600 0.052 0.000 0.987 123 E CA 0.128 56.565 56.400 0.062 0.000 0.926 123 E CB 0.346 30.078 29.700 0.053 0.000 0.934 123 E HN 0.604 nan 8.360 nan 0.000 0.452 124 D N 3.057 123.477 120.400 0.034 0.000 2.362 124 D HA 0.236 4.877 4.640 0.001 0.000 0.242 124 D C 0.335 176.645 176.300 0.017 0.000 1.132 124 D CA 0.058 54.065 54.000 0.013 0.000 0.907 124 D CB 0.559 41.365 40.800 0.011 0.000 1.195 124 D HN 0.474 nan 8.370 nan 0.000 0.429 125 I N -1.790 118.778 120.570 -0.003 0.000 2.846 125 I HA 0.387 4.558 4.170 0.001 0.000 0.307 125 I C -0.174 175.961 176.117 0.030 0.000 1.053 125 I CA -1.126 60.186 61.300 0.020 0.000 1.050 125 I CB 1.932 39.933 38.000 0.001 0.000 1.239 125 I HN 0.143 nan 8.210 nan 0.000 0.439 126 H N 3.960 123.015 119.070 -0.025 0.000 2.886 126 H HA 0.342 4.898 4.556 0.000 0.000 0.329 126 H C -2.363 172.946 175.328 -0.031 0.000 1.044 126 H CA -1.234 54.800 56.048 -0.024 0.000 1.456 126 H CB 0.808 30.559 29.762 -0.018 0.000 1.464 126 H HN 0.366 nan 8.280 nan 0.000 0.573 127 P HA 0.073 nan 4.420 nan 0.000 0.277 127 P C 0.162 177.273 177.300 -0.314 0.000 1.354 127 P CA -0.095 62.797 63.100 -0.346 0.000 0.891 127 P CB 0.561 32.079 31.700 -0.303 0.000 1.058 128 T N -1.238 113.245 114.554 -0.120 0.000 3.060 128 T HA 0.095 4.445 4.350 0.001 0.000 0.249 128 T C 0.623 175.318 174.700 -0.008 0.000 1.079 128 T CA -0.015 62.072 62.100 -0.022 0.000 1.013 128 T CB -0.175 68.709 68.868 0.026 0.000 0.975 128 T HN 0.008 nan 8.240 nan 0.000 0.518 129 V N 4.269 124.167 119.914 -0.027 0.000 2.479 129 V HA 0.270 4.390 4.120 0.001 0.000 0.281 129 V C -1.923 174.212 176.094 0.068 0.000 1.031 129 V CA -1.634 60.666 62.300 0.002 0.000 1.038 129 V CB 0.210 31.975 31.823 -0.097 0.000 0.981 129 V HN 0.361 nan 8.190 nan 0.000 0.478 130 P HA 0.199 nan 4.420 nan 0.000 0.272 130 P C -0.624 176.818 177.300 0.236 0.000 1.223 130 P CA -0.514 62.679 63.100 0.155 0.000 0.784 130 P CB 0.371 32.162 31.700 0.152 0.000 0.923 131 N N 1.546 120.345 118.700 0.165 0.000 2.530 131 N HA 0.158 4.899 4.740 0.001 0.000 0.277 131 N C -2.105 173.452 175.510 0.079 0.000 1.168 131 N CA -1.552 51.591 53.050 0.154 0.000 0.979 131 N CB -0.539 38.012 38.487 0.106 0.000 1.141 131 N HN 0.139 nan 8.380 nan 0.000 0.459 132 P HA -0.245 nan 4.420 nan 0.000 0.218 132 P C 0.821 178.081 177.300 -0.067 0.000 1.154 132 P CA 1.300 64.277 63.100 -0.205 0.000 0.872 132 P CB -0.128 31.404 31.700 -0.280 0.000 0.790 133 Y N 0.623 120.893 120.300 -0.050 0.000 2.097 133 Y HA -0.241 4.309 4.550 0.001 0.000 0.282 133 Y C 2.046 177.908 175.900 -0.062 0.000 1.152 133 Y CA 1.783 59.853 58.100 -0.051 0.000 1.136 133 Y CB -0.856 37.608 38.460 0.008 0.000 0.975 133 Y HN -0.085 nan 8.280 nan 0.000 0.498 134 N N 0.147 118.973 118.700 0.211 0.000 2.188 134 N HA -0.156 4.585 4.740 0.001 0.000 0.184 134 N C 1.866 177.393 175.510 0.029 0.000 1.018 134 N CA 1.264 54.394 53.050 0.134 0.000 0.858 134 N CB -0.643 37.925 38.487 0.134 0.000 0.989 134 N HN 0.393 nan 8.380 nan 0.000 0.426 135 L N 1.178 122.415 121.223 0.023 0.000 2.046 135 L HA -0.046 4.294 4.340 0.001 0.000 0.208 135 L C 1.805 178.654 176.870 -0.036 0.000 1.077 135 L CA 1.322 56.178 54.840 0.028 0.000 0.747 135 L CB -0.502 41.602 42.059 0.075 0.000 0.896 135 L HN 0.081 nan 8.230 nan 0.000 0.432 136 L N -0.265 120.874 121.223 -0.140 0.000 2.362 136 L HA -0.072 4.268 4.340 0.001 0.000 0.219 136 L C 2.602 179.346 176.870 -0.209 0.000 1.134 136 L CA 1.609 56.318 54.840 -0.218 0.000 0.807 136 L CB -1.596 40.201 42.059 -0.437 0.000 0.927 136 L HN 0.604 nan 8.230 nan 0.000 0.447 137 S N -1.001 114.592 115.700 -0.178 0.000 2.474 137 S HA -0.047 4.423 4.470 0.001 0.000 0.235 137 S C 1.658 176.217 174.600 -0.068 0.000 0.997 137 S CA 0.698 58.822 58.200 -0.126 0.000 0.949 137 S CB -0.454 62.707 63.200 -0.064 0.000 0.766 137 S HN 0.398 nan 8.310 nan 0.000 0.517 138 G N 0.721 109.488 108.800 -0.055 0.000 3.383 138 G HA2 0.422 4.382 3.960 0.001 0.000 0.251 138 G HA3 0.422 4.382 3.960 0.001 0.000 0.251 138 G C -0.141 174.728 174.900 -0.052 0.000 1.203 138 G CA -0.429 44.649 45.100 -0.036 0.000 0.852 138 G HN 0.517 nan 8.290 nan 0.000 0.531 139 L N 1.557 122.745 121.223 -0.058 0.000 2.295 139 L HA 0.413 4.754 4.340 0.001 0.000 0.281 139 L C -2.310 174.555 176.870 -0.008 0.000 1.018 139 L CA -1.919 52.895 54.840 -0.043 0.000 0.841 139 L CB 2.300 44.332 42.059 -0.045 0.000 1.218 139 L HN -0.064 nan 8.230 nan 0.000 0.424 140 P HA 0.241 nan 4.420 nan 0.000 0.271 140 P C -2.236 175.144 177.300 0.133 0.000 1.218 140 P CA -1.154 61.989 63.100 0.072 0.000 0.780 140 P CB 0.417 32.183 31.700 0.109 0.000 0.901 141 P HA -0.142 nan 4.420 nan 0.000 0.223 141 P C 1.222 178.573 177.300 0.086 0.000 1.151 141 P CA 1.188 64.336 63.100 0.081 0.000 0.787 141 P CB -0.146 31.583 31.700 0.047 0.000 0.788 142 S N -2.102 113.673 115.700 0.124 0.000 2.423 142 S HA -0.142 4.328 4.470 0.001 0.000 0.231 142 S C 0.577 175.158 174.600 -0.033 0.000 1.014 142 S CA 0.836 59.069 58.200 0.055 0.000 0.965 142 S CB -1.256 61.979 63.200 0.058 0.000 0.785 142 S HN 0.269 nan 8.310 nan 0.000 0.495 143 H N 1.469 120.548 119.070 0.015 0.000 2.724 143 H HA 0.493 5.049 4.556 0.000 0.000 0.278 143 H C 0.389 175.632 175.328 -0.142 0.000 1.159 143 H CA -0.398 55.647 56.048 -0.006 0.000 1.254 143 H CB 0.678 30.461 29.762 0.034 0.000 1.412 143 H HN 0.371 nan 8.280 nan 0.000 0.488 144 Q N 1.918 121.589 119.800 -0.214 0.000 2.217 144 Q HA 0.087 4.428 4.340 0.001 0.000 0.217 144 Q C -0.474 174.858 176.000 -1.113 0.000 0.844 144 Q CA -0.163 55.248 55.803 -0.654 0.000 0.957 144 Q CB 0.811 29.321 28.738 -0.380 0.000 1.127 144 Q HN 0.582 nan 8.270 nan 0.000 0.503 145 W N 1.085 122.000 121.300 -0.643 0.000 2.311 145 W HA 0.346 5.006 4.660 0.001 0.000 0.317 145 W C -0.576 175.692 176.519 -0.418 0.000 1.065 145 W CA -0.468 56.614 57.345 -0.438 0.000 1.364 145 W CB 0.324 29.668 29.460 -0.194 0.000 1.233 145 W HN 0.029 nan 8.180 nan 0.000 0.409 146 Y N 1.579 121.937 120.300 0.097 0.000 2.453 146 Y HA 0.717 5.267 4.550 0.000 0.000 0.326 146 Y C 0.674 176.576 175.900 0.004 0.000 1.186 146 Y CA -0.990 57.122 58.100 0.020 0.000 1.200 146 Y CB 1.787 40.213 38.460 -0.057 0.000 1.247 146 Y HN -0.017 nan 8.280 nan 0.000 0.482 147 T N 1.877 116.505 114.554 0.124 0.000 3.011 147 T HA 0.457 4.808 4.350 0.001 0.000 0.303 147 T C -1.383 173.283 174.700 -0.057 0.000 0.997 147 T CA -0.629 61.473 62.100 0.004 0.000 1.007 147 T CB 1.163 70.002 68.868 -0.048 0.000 1.017 147 T HN 0.340 nan 8.240 nan 0.000 0.443 148 V N 5.347 125.230 119.914 -0.052 0.000 2.448 148 V HA 0.620 4.740 4.120 0.001 0.000 0.295 148 V C -0.607 175.485 176.094 -0.004 0.000 1.025 148 V CA -0.697 61.569 62.300 -0.057 0.000 0.859 148 V CB 1.526 33.344 31.823 -0.009 0.000 0.988 148 V HN 0.702 nan 8.190 nan 0.000 0.431 149 L N 5.059 126.280 121.223 -0.004 0.000 2.381 149 L HA 0.685 5.026 4.340 0.001 0.000 0.268 149 L C -0.908 175.985 176.870 0.040 0.000 0.997 149 L CA -0.651 54.205 54.840 0.026 0.000 0.818 149 L CB 2.435 44.469 42.059 -0.041 0.000 1.310 149 L HN 0.707 nan 8.230 nan 0.000 0.416 150 D N 3.358 123.788 120.400 0.050 0.000 2.505 150 D HA 0.398 5.038 4.640 0.001 0.000 0.249 150 D C -0.773 175.527 176.300 0.001 0.000 1.082 150 D CA -0.570 53.443 54.000 0.021 0.000 0.839 150 D CB 2.387 43.193 40.800 0.010 0.000 1.317 150 D HN 0.306 nan 8.370 nan 0.000 0.497 151 L N 1.269 122.467 121.223 -0.041 0.000 2.319 151 L HA 0.227 4.567 4.340 0.001 0.000 0.280 151 L C 0.598 177.414 176.870 -0.090 0.000 1.099 151 L CA -0.705 54.113 54.840 -0.037 0.000 0.828 151 L CB 0.635 42.682 42.059 -0.020 0.000 1.150 151 L HN 0.247 nan 8.230 nan 0.000 0.442 152 K N 3.040 123.423 120.400 -0.029 0.000 2.249 152 K HA 0.064 4.384 4.320 0.001 0.000 0.280 152 K C -0.050 176.498 176.600 -0.087 0.000 1.033 152 K CA -0.007 56.248 56.287 -0.053 0.000 0.946 152 K CB 0.366 32.880 32.500 0.023 0.000 1.005 152 K HN 0.513 nan 8.250 nan 0.000 0.469 153 D N 3.061 123.347 120.400 -0.190 0.000 2.686 153 D HA -0.251 4.390 4.640 0.001 0.000 0.235 153 D C 0.585 176.735 176.300 -0.250 0.000 1.160 153 D CA 0.945 54.788 54.000 -0.261 0.000 0.645 153 D CB -1.018 39.784 40.800 0.002 0.000 1.039 153 D HN 0.639 nan 8.370 nan 0.000 0.423 154 A N -0.027 122.532 122.820 -0.435 0.000 1.873 154 A HA -0.234 4.086 4.320 0.001 0.000 0.218 154 A C 1.899 179.341 177.584 -0.236 0.000 1.193 154 A CA 1.457 53.191 52.037 -0.505 0.000 0.629 154 A CB -0.514 17.757 19.000 -1.215 0.000 0.826 154 A HN 0.291 nan 8.150 nan 0.000 0.447 155 F N -0.835 118.850 119.950 -0.442 0.000 2.126 155 F HA -0.116 4.411 4.527 0.000 0.000 0.299 155 F C 2.036 177.903 175.800 0.112 0.000 1.096 155 F CA 0.333 58.243 58.000 -0.150 0.000 1.255 155 F CB -1.516 37.323 39.000 -0.269 0.000 0.997 155 F HN 0.214 nan 8.300 nan 0.000 0.479 156 F N -0.607 119.432 119.950 0.149 0.000 2.408 156 F HA -0.151 4.376 4.527 0.001 0.000 0.300 156 F C 2.421 178.296 175.800 0.124 0.000 1.090 156 F CA -0.074 57.995 58.000 0.116 0.000 1.427 156 F CB -1.846 37.203 39.000 0.082 0.000 1.070 156 F HN 0.020 nan 8.300 nan 0.000 0.549 157 C N -0.172 119.329 119.300 0.336 0.000 2.456 157 C HA 0.053 4.513 4.460 0.001 0.000 0.279 157 C C 1.397 176.499 174.990 0.187 0.000 1.427 157 C CA -0.152 58.999 59.018 0.222 0.000 1.778 157 C CB -1.331 26.549 27.740 0.232 0.000 1.842 157 C HN 0.029 nan 8.230 nan 0.000 0.531 158 L N 1.914 123.302 121.223 0.275 0.000 2.257 158 L HA 0.324 4.664 4.340 0.001 0.000 0.290 158 L C 0.275 177.235 176.870 0.151 0.000 1.044 158 L CA -0.138 54.823 54.840 0.202 0.000 0.810 158 L CB 0.381 42.589 42.059 0.248 0.000 1.193 158 L HN 0.244 nan 8.230 nan 0.000 0.425 159 R N 3.112 123.671 120.500 0.100 0.000 2.643 159 R HA 0.407 4.748 4.340 0.001 0.000 0.270 159 R C -0.606 175.747 176.300 0.088 0.000 1.061 159 R CA -0.323 55.825 56.100 0.080 0.000 1.107 159 R CB 0.719 31.047 30.300 0.047 0.000 0.999 159 R HN 0.501 nan 8.270 nan 0.000 0.460 160 L N 2.060 123.334 121.223 0.086 0.000 2.309 160 L HA 0.251 4.592 4.340 0.001 0.000 0.282 160 L C 0.183 177.121 176.870 0.113 0.000 1.036 160 L CA -0.785 54.118 54.840 0.105 0.000 0.806 160 L CB 1.350 43.475 42.059 0.109 0.000 1.220 160 L HN 0.631 nan 8.230 nan 0.000 0.429 161 H N 5.039 124.137 119.070 0.047 0.000 2.897 161 H HA 0.024 4.580 4.556 0.001 0.000 0.347 161 H C -1.784 173.564 175.328 0.035 0.000 1.068 161 H CA -0.549 55.521 56.048 0.036 0.000 1.426 161 H CB 1.160 30.940 29.762 0.030 0.000 1.410 161 H HN 0.323 nan 8.280 nan 0.000 0.597 162 P HA -0.171 nan 4.420 nan 0.000 0.217 162 P C 1.053 178.438 177.300 0.142 0.000 1.148 162 P CA 1.829 64.922 63.100 -0.011 0.000 0.828 162 P CB 0.226 31.855 31.700 -0.118 0.000 0.783 163 T N -1.919 112.867 114.554 0.387 0.000 2.915 163 T HA -0.046 4.305 4.350 0.001 0.000 0.269 163 T C 1.700 176.460 174.700 0.099 0.000 1.071 163 T CA 1.419 63.654 62.100 0.225 0.000 1.132 163 T CB -0.465 68.507 68.868 0.174 0.000 0.878 163 T HN 0.114 nan 8.240 nan 0.000 0.479 164 S N 0.725 116.492 115.700 0.112 0.000 2.517 164 S HA 0.093 4.563 4.470 0.001 0.000 0.214 164 S C 1.962 176.578 174.600 0.025 0.000 0.991 164 S CA -0.118 58.090 58.200 0.013 0.000 0.906 164 S CB 0.057 63.289 63.200 0.054 0.000 0.789 164 S HN 0.493 nan 8.310 nan 0.000 0.513 165 Q N 1.240 121.098 119.800 0.097 0.000 2.096 165 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 165 Q C -0.854 175.197 176.000 0.085 0.000 0.982 165 Q CA 1.479 57.369 55.803 0.146 0.000 0.850 165 Q CB -1.167 27.631 28.738 0.101 0.000 0.901 165 Q HN 0.406 nan 8.270 nan 0.000 0.422 166 P HA -0.171 nan 4.420 nan 0.000 0.219 166 P C 1.122 178.330 177.300 -0.153 0.000 1.146 166 P CA 0.825 63.926 63.100 0.001 0.000 0.808 166 P CB 0.004 31.744 31.700 0.066 0.000 0.779 167 L N -1.542 119.355 121.223 -0.543 0.000 2.127 167 L HA -0.082 4.258 4.340 0.001 0.000 0.211 167 L C 1.231 177.569 176.870 -0.885 0.000 1.089 167 L CA 1.876 55.964 54.840 -1.254 0.000 0.757 167 L CB -1.072 40.029 42.059 -1.597 0.000 0.899 167 L HN -0.114 nan 8.230 nan 0.000 0.434 168 F N 0.014 119.905 119.950 -0.098 0.000 2.668 168 F HA 0.479 5.007 4.527 0.000 0.000 0.297 168 F C 1.194 177.186 175.800 0.321 0.000 1.124 168 F CA -0.233 57.850 58.000 0.139 0.000 1.353 168 F CB -1.128 38.013 39.000 0.234 0.000 0.992 168 F HN 0.016 nan 8.300 nan 0.000 0.524 169 A N 1.083 124.073 122.820 0.285 0.000 2.425 169 A HA 0.535 4.856 4.320 0.001 0.000 0.242 169 A C -0.402 177.361 177.584 0.299 0.000 1.077 169 A CA 0.038 52.180 52.037 0.175 0.000 0.781 169 A CB -0.068 18.978 19.000 0.077 0.000 1.020 169 A HN 0.379 nan 8.150 nan 0.000 0.494 170 F N -1.157 118.863 119.950 0.117 0.000 2.685 170 F HA 0.704 5.231 4.527 0.001 0.000 0.315 170 F C -0.539 175.325 175.800 0.105 0.000 1.126 170 F CA -1.072 57.002 58.000 0.124 0.000 0.950 170 F CB 1.253 40.352 39.000 0.166 0.000 1.360 170 F HN 0.643 nan 8.300 nan 0.000 0.469 171 E N 1.897 122.279 120.200 0.302 0.000 2.266 171 E HA 0.193 4.543 4.350 0.001 0.000 0.277 171 E C -1.870 174.962 176.600 0.387 0.000 1.018 171 E CA -0.708 55.806 56.400 0.189 0.000 0.840 171 E CB 1.338 31.110 29.700 0.120 0.000 1.082 171 E HN 0.737 nan 8.360 nan 0.000 0.395 172 W N 5.892 127.206 121.300 0.023 0.000 2.900 172 W HA 0.369 5.030 4.660 0.000 0.000 0.336 172 W C -1.412 175.118 176.519 0.019 0.000 1.064 172 W CA -0.717 56.668 57.345 0.067 0.000 1.237 172 W CB 1.405 30.894 29.460 0.049 0.000 1.391 172 W HN 0.524 nan 8.180 nan 0.000 0.468 173 R N 3.848 123.794 120.500 -0.923 0.000 2.621 173 R HA 0.215 4.556 4.340 0.001 0.000 0.292 173 R C -0.490 175.219 176.300 -0.985 0.000 0.969 173 R CA -0.765 54.912 56.100 -0.705 0.000 0.887 173 R CB 2.283 32.347 30.300 -0.393 0.000 1.180 173 R HN 0.549 nan 8.270 nan 0.000 0.450 174 D N 2.703 122.783 120.400 -0.532 0.000 2.264 174 D HA 0.175 4.815 4.640 0.001 0.000 0.249 174 D C -1.620 174.541 176.300 -0.231 0.000 1.070 174 D CA -1.843 51.966 54.000 -0.319 0.000 0.912 174 D CB 1.814 42.558 40.800 -0.093 0.000 1.193 174 D HN 0.056 nan 8.370 nan 0.000 0.427 175 P HA -0.131 nan 4.420 nan 0.000 0.235 175 P C -0.175 177.078 177.300 -0.078 0.000 1.166 175 P CA 1.107 64.144 63.100 -0.105 0.000 0.760 175 P CB 0.176 31.844 31.700 -0.053 0.000 0.815 176 E N -5.084 115.067 120.200 -0.082 0.000 1.833 176 E HA 0.150 4.501 4.350 0.001 0.000 0.220 176 E C 0.162 176.728 176.600 -0.058 0.000 1.055 176 E CA -0.172 56.193 56.400 -0.058 0.000 1.368 176 E CB -0.127 29.552 29.700 -0.036 0.000 4.088 176 E HN -0.062 nan 8.360 nan 0.000 0.925 177 M N 1.044 120.609 119.600 -0.058 0.000 2.437 177 M HA 0.684 5.165 4.480 0.001 0.000 0.203 177 M C -1.412 174.865 176.300 -0.038 0.000 0.957 177 M CA -0.087 55.184 55.300 -0.048 0.000 0.872 177 M CB 1.577 34.160 32.600 -0.028 0.000 2.556 177 M HN 0.427 nan 8.290 nan 0.000 0.428 178 G N 3.198 111.965 108.800 -0.054 0.000 3.022 178 G HA2 0.747 4.707 3.960 0.001 0.000 0.284 178 G HA3 0.747 4.707 3.960 0.001 0.000 0.284 178 G C -0.652 174.249 174.900 0.001 0.000 1.375 178 G CA -1.104 43.987 45.100 -0.014 0.000 0.902 178 G HN 0.862 nan 8.290 nan 0.000 0.538 179 I N 0.816 121.420 120.570 0.057 0.000 3.207 179 I HA -0.221 3.949 4.170 0.001 0.000 0.318 179 I C 2.013 178.134 176.117 0.008 0.000 1.200 179 I CA 0.219 61.546 61.300 0.045 0.000 1.451 179 I CB 0.204 38.257 38.000 0.089 0.000 1.299 179 I HN 0.503 nan 8.210 nan 0.000 0.564 180 S N 3.484 119.181 115.700 -0.005 0.000 2.414 180 S HA -0.239 4.231 4.470 0.001 0.000 0.238 180 S C 1.291 175.878 174.600 -0.022 0.000 1.055 180 S CA 1.964 60.153 58.200 -0.017 0.000 1.174 180 S CB -0.369 62.819 63.200 -0.020 0.000 1.087 180 S HN 1.019 nan 8.310 nan 0.000 0.428 181 G N -0.644 108.143 108.800 -0.022 0.000 3.584 181 G HA2 0.260 4.221 3.960 0.001 0.000 0.152 181 G HA3 0.260 4.221 3.960 0.001 0.000 0.152 181 G C -0.522 174.362 174.900 -0.026 0.000 1.298 181 G CA -0.420 44.666 45.100 -0.023 0.000 0.935 181 G HN 0.397 nan 8.290 nan 0.000 0.516 182 Q N 0.101 119.864 119.800 -0.063 0.000 2.205 182 Q HA 0.766 5.106 4.340 0.001 0.000 0.249 182 Q C -1.039 174.809 176.000 -0.253 0.000 0.948 182 Q CA -0.276 55.442 55.803 -0.141 0.000 0.895 182 Q CB 2.435 31.110 28.738 -0.104 0.000 1.249 182 Q HN 0.255 nan 8.270 nan 0.000 0.458 183 L N 0.017 120.915 121.223 -0.541 0.000 2.350 183 L HA 0.718 5.058 4.340 0.001 0.000 0.260 183 L C -0.381 176.015 176.870 -0.789 0.000 1.015 183 L CA -0.640 53.798 54.840 -0.670 0.000 0.821 183 L CB 2.571 44.103 42.059 -0.878 0.000 1.370 183 L HN 0.584 nan 8.230 nan 0.000 0.416 184 T N -0.685 113.548 114.554 -0.535 0.000 2.816 184 T HA 0.529 4.879 4.350 0.001 0.000 0.299 184 T C -1.920 172.562 174.700 -0.364 0.000 1.230 184 T CA -0.406 61.483 62.100 -0.352 0.000 1.007 184 T CB 1.013 69.846 68.868 -0.059 0.000 1.289 184 T HN 0.367 nan 8.240 nan 0.000 0.508 185 W N 1.399 122.745 121.300 0.077 0.000 2.316 185 W HA 0.421 5.081 4.660 0.001 0.000 0.321 185 W C 1.554 178.063 176.519 -0.016 0.000 1.203 185 W CA -0.341 57.008 57.345 0.008 0.000 1.214 185 W CB 0.746 30.199 29.460 -0.012 0.000 1.169 185 W HN 0.758 nan 8.180 nan 0.000 0.561 186 T N -1.287 113.358 114.554 0.151 0.000 3.054 186 T HA 0.332 4.682 4.350 0.001 0.000 0.255 186 T C 0.494 175.253 174.700 0.098 0.000 1.035 186 T CA -0.282 61.869 62.100 0.084 0.000 0.941 186 T CB 0.049 68.926 68.868 0.015 0.000 1.026 186 T HN 0.199 nan 8.240 nan 0.000 0.533 187 R N 0.281 120.868 120.500 0.145 0.000 2.867 187 R HA 0.528 4.868 4.340 0.001 0.000 0.268 187 R C -1.042 175.328 176.300 0.117 0.000 1.014 187 R CA -1.427 54.763 56.100 0.150 0.000 0.946 187 R CB 0.731 31.148 30.300 0.195 0.000 1.208 187 R HN 0.179 nan 8.270 nan 0.000 0.477 188 L N 5.022 126.312 121.223 0.112 0.000 2.615 188 L HA 0.104 4.445 4.340 0.001 0.000 0.271 188 L C -2.033 174.805 176.870 -0.054 0.000 1.183 188 L CA -0.483 54.339 54.840 -0.031 0.000 0.933 188 L CB -0.010 42.069 42.059 0.034 0.000 1.199 188 L HN 0.370 nan 8.230 nan 0.000 0.487 189 P HA 0.155 nan 4.420 nan 0.000 0.282 189 P C -1.186 175.935 177.300 -0.299 0.000 1.259 189 P CA -0.732 62.043 63.100 -0.540 0.000 0.826 189 P CB 0.919 31.935 31.700 -1.140 0.000 1.064 190 Q N 0.141 119.767 119.800 -0.290 0.000 2.394 190 Q HA 0.299 4.640 4.340 0.001 0.000 0.248 190 Q C 1.453 177.391 176.000 -0.102 0.000 0.992 190 Q CA 0.980 56.721 55.803 -0.103 0.000 0.888 190 Q CB 0.010 28.635 28.738 -0.189 0.000 1.257 190 Q HN 0.934 nan 8.270 nan 0.000 0.462 191 G N 1.297 110.093 108.800 -0.007 0.000 2.199 191 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 191 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 191 G C -0.234 174.730 174.900 0.108 0.000 0.982 191 G CA 0.208 45.326 45.100 0.030 0.000 0.632 191 G HN 0.507 nan 8.290 nan 0.000 0.529 192 F N 3.029 122.914 119.950 -0.107 0.000 2.420 192 F HA 0.523 5.050 4.527 0.001 0.000 0.352 192 F C 1.779 177.529 175.800 -0.082 0.000 1.108 192 F CA -1.007 56.956 58.000 -0.062 0.000 1.162 192 F CB 0.935 39.828 39.000 -0.177 0.000 1.118 192 F HN 0.238 nan 8.300 nan 0.000 0.510 193 K N 2.638 122.801 120.400 -0.396 0.000 2.160 193 K HA -0.208 4.113 4.320 0.001 0.000 0.206 193 K C 0.443 176.646 176.600 -0.661 0.000 1.047 193 K CA 1.996 58.019 56.287 -0.440 0.000 0.930 193 K CB -0.244 32.103 32.500 -0.255 0.000 0.720 193 K HN 0.482 nan 8.250 nan 0.000 0.450 194 N N 0.331 118.254 118.700 -1.295 0.000 2.280 194 N HA 0.086 4.826 4.740 0.001 0.000 0.192 194 N C 0.779 175.910 175.510 -0.632 0.000 1.109 194 N CA 0.229 52.766 53.050 -0.855 0.000 0.855 194 N CB 0.642 38.697 38.487 -0.719 0.000 0.974 194 N HN 0.187 nan 8.380 nan 0.000 0.482 195 S N 1.540 116.820 115.700 -0.700 0.000 2.356 195 S HA -0.051 4.420 4.470 0.001 0.000 0.223 195 S C -0.658 173.476 174.600 -0.777 0.000 1.032 195 S CA 1.141 58.874 58.200 -0.778 0.000 1.005 195 S CB -0.836 61.632 63.200 -1.219 0.000 0.867 195 S HN 0.305 nan 8.310 nan 0.000 0.449 196 P HA -0.051 nan 4.420 nan 0.000 0.215 196 P C 1.483 178.750 177.300 -0.055 0.000 1.157 196 P CA 1.366 64.413 63.100 -0.089 0.000 0.868 196 P CB -0.257 31.415 31.700 -0.048 0.000 0.788 197 T N -0.288 114.188 114.554 -0.129 0.000 2.708 197 T HA -0.089 4.261 4.350 0.001 0.000 0.266 197 T C 1.757 176.429 174.700 -0.046 0.000 1.037 197 T CA 1.109 63.159 62.100 -0.084 0.000 1.146 197 T CB -0.960 67.841 68.868 -0.113 0.000 0.865 197 T HN 0.039 nan 8.240 nan 0.000 0.435 198 L N -0.240 120.939 121.223 -0.074 0.000 2.083 198 L HA -0.018 4.322 4.340 0.001 0.000 0.209 198 L C 2.263 179.135 176.870 0.002 0.000 1.083 198 L CA 1.238 56.062 54.840 -0.027 0.000 0.752 198 L CB -0.524 41.527 42.059 -0.014 0.000 0.899 198 L HN 0.209 nan 8.230 nan 0.000 0.433 199 F N 1.260 121.165 119.950 -0.075 0.000 2.113 199 F HA -0.242 4.286 4.527 0.000 0.000 0.297 199 F C 2.210 178.023 175.800 0.021 0.000 1.103 199 F CA 1.942 59.959 58.000 0.029 0.000 1.248 199 F CB -0.187 38.909 39.000 0.161 0.000 0.999 199 F HN 0.080 nan 8.300 nan 0.000 0.475 200 D N 0.030 120.478 120.400 0.082 0.000 2.123 200 D HA -0.214 4.427 4.640 0.001 0.000 0.196 200 D C 2.041 178.343 176.300 0.002 0.000 0.992 200 D CA 1.858 55.870 54.000 0.020 0.000 0.833 200 D CB -0.127 40.719 40.800 0.076 0.000 0.954 200 D HN 0.494 nan 8.370 nan 0.000 0.455 201 E N -0.346 119.860 120.200 0.009 0.000 2.106 201 E HA -0.119 4.231 4.350 0.001 0.000 0.192 201 E C 2.109 178.693 176.600 -0.026 0.000 0.984 201 E CA 0.839 57.258 56.400 0.031 0.000 0.806 201 E CB -0.120 29.585 29.700 0.009 0.000 0.750 201 E HN 0.343 nan 8.360 nan 0.000 0.458 202 A N 1.202 123.944 122.820 -0.129 0.000 1.873 202 A HA -0.153 4.167 4.320 0.001 0.000 0.215 202 A C 2.152 179.614 177.584 -0.203 0.000 1.186 202 A CA 0.956 52.908 52.037 -0.141 0.000 0.616 202 A CB -0.488 18.420 19.000 -0.153 0.000 0.823 202 A HN 0.216 nan 8.150 nan 0.000 0.442 203 L N -0.979 119.968 121.223 -0.460 0.000 2.141 203 L HA -0.134 4.206 4.340 0.001 0.000 0.209 203 L C 2.295 178.983 176.870 -0.304 0.000 1.094 203 L CA 1.879 56.407 54.840 -0.521 0.000 0.763 203 L CB -0.703 40.875 42.059 -0.802 0.000 0.908 203 L HN 0.492 nan 8.230 nan 0.000 0.437 204 H N -0.104 118.861 119.070 -0.176 0.000 2.353 204 H HA -0.074 4.482 4.556 0.000 0.000 0.300 204 H C 2.370 177.667 175.328 -0.052 0.000 1.090 204 H CA 1.725 57.721 56.048 -0.088 0.000 1.327 204 H CB 0.154 29.881 29.762 -0.058 0.000 1.383 204 H HN 0.377 nan 8.280 nan 0.000 0.508 205 R N 0.257 120.799 120.500 0.069 0.000 2.081 205 R HA -0.105 4.235 4.340 0.001 0.000 0.235 205 R C 1.767 178.092 176.300 0.042 0.000 1.131 205 R CA 1.347 57.477 56.100 0.049 0.000 0.960 205 R CB -0.015 30.304 30.300 0.032 0.000 0.856 205 R HN 0.272 nan 8.270 nan 0.000 0.436 206 D N 0.449 120.861 120.400 0.021 0.000 2.264 206 D HA -0.058 4.582 4.640 0.001 0.000 0.208 206 D C 1.469 177.792 176.300 0.038 0.000 0.966 206 D CA 0.961 54.991 54.000 0.050 0.000 0.864 206 D CB 0.195 41.069 40.800 0.124 0.000 0.933 206 D HN 0.201 nan 8.370 nan 0.000 0.499 207 L N -0.081 121.140 121.223 -0.004 0.000 2.667 207 L HA 0.289 4.629 4.340 0.001 0.000 0.232 207 L C 2.082 179.030 176.870 0.131 0.000 1.138 207 L CA -0.145 54.711 54.840 0.027 0.000 0.921 207 L CB 0.165 42.160 42.059 -0.106 0.000 1.180 207 L HN -0.109 nan 8.230 nan 0.000 0.487 208 A N 0.716 123.601 122.820 0.109 0.000 1.908 208 A HA -0.291 4.030 4.320 0.001 0.000 0.218 208 A C 1.949 179.602 177.584 0.115 0.000 1.181 208 A CA 2.340 54.445 52.037 0.113 0.000 0.627 208 A CB -0.425 18.623 19.000 0.081 0.000 0.818 208 A HN 0.426 nan 8.150 nan 0.000 0.445 209 D N -1.589 118.879 120.400 0.112 0.000 2.117 209 D HA -0.167 4.474 4.640 0.001 0.000 0.198 209 D C 1.649 178.018 176.300 0.115 0.000 0.982 209 D CA 1.386 55.440 54.000 0.089 0.000 0.828 209 D CB -0.276 40.571 40.800 0.079 0.000 0.967 209 D HN 0.383 nan 8.370 nan 0.000 0.464 210 F N 1.223 121.208 119.950 0.058 0.000 2.126 210 F HA -0.129 4.398 4.527 0.000 0.000 0.299 210 F C 2.232 178.129 175.800 0.162 0.000 1.096 210 F CA 1.540 59.621 58.000 0.135 0.000 1.255 210 F CB -0.134 38.929 39.000 0.106 0.000 0.997 210 F HN -0.142 nan 8.300 nan 0.000 0.479 211 R N 0.331 120.992 120.500 0.269 0.000 2.081 211 R HA -0.147 4.193 4.340 0.001 0.000 0.235 211 R C 2.314 178.615 176.300 0.002 0.000 1.131 211 R CA 2.057 58.247 56.100 0.150 0.000 0.960 211 R CB -0.607 29.793 30.300 0.167 0.000 0.856 211 R HN 0.380 nan 8.270 nan 0.000 0.436 212 I N 0.847 121.411 120.570 -0.010 0.000 2.286 212 I HA -0.244 3.926 4.170 0.001 0.000 0.248 212 I C 1.941 177.970 176.117 -0.147 0.000 1.115 212 I CA 1.088 62.356 61.300 -0.053 0.000 1.392 212 I CB -0.174 37.809 38.000 -0.029 0.000 1.065 212 I HN 0.171 nan 8.210 nan 0.000 0.418 213 Q N -0.146 119.495 119.800 -0.264 0.000 2.472 213 Q HA 0.010 4.350 4.340 0.001 0.000 0.208 213 Q C 0.127 175.633 176.000 -0.823 0.000 0.958 213 Q CA 0.908 56.410 55.803 -0.500 0.000 0.932 213 Q CB 0.044 28.440 28.738 -0.570 0.000 1.007 213 Q HN 0.602 nan 8.270 nan 0.000 0.508 214 H N -0.891 117.998 119.070 -0.301 0.000 2.439 214 H HA 0.218 4.775 4.556 0.000 0.000 0.228 214 H C -1.836 173.404 175.328 -0.146 0.000 1.423 214 H CA -1.701 54.178 56.048 -0.282 0.000 1.386 214 H CB 1.164 30.606 29.762 -0.533 0.000 1.641 214 H HN -0.026 nan 8.280 nan 0.000 0.508 215 P HA -0.139 nan 4.420 nan 0.000 0.216 215 P C 0.946 178.274 177.300 0.047 0.000 1.150 215 P CA 1.223 64.326 63.100 0.003 0.000 0.843 215 P CB 0.491 32.183 31.700 -0.013 0.000 0.787 216 D N -1.412 119.028 120.400 0.067 0.000 2.363 216 D HA 0.037 4.678 4.640 0.001 0.000 0.220 216 D C 0.721 177.142 176.300 0.202 0.000 0.994 216 D CA 0.477 54.552 54.000 0.126 0.000 0.890 216 D CB -0.200 40.653 40.800 0.087 0.000 0.906 216 D HN 0.216 nan 8.370 nan 0.000 0.530 217 L N 0.918 122.221 121.223 0.133 0.000 2.357 217 L HA 0.286 4.627 4.340 0.001 0.000 0.273 217 L C 0.075 176.982 176.870 0.063 0.000 1.080 217 L CA -0.649 54.272 54.840 0.135 0.000 0.803 217 L CB 1.736 43.858 42.059 0.106 0.000 1.174 217 L HN -0.210 nan 8.230 nan 0.000 0.443 218 I N 3.831 124.406 120.570 0.008 0.000 2.339 218 I HA 0.310 4.480 4.170 0.001 0.000 0.290 218 I C -0.536 175.590 176.117 0.014 0.000 0.994 218 I CA -0.425 60.833 61.300 -0.069 0.000 1.191 218 I CB 1.654 39.514 38.000 -0.233 0.000 1.343 218 I HN 0.312 nan 8.210 nan 0.000 0.458 219 L N 8.296 129.542 121.223 0.038 0.000 2.372 219 L HA 0.561 4.901 4.340 0.001 0.000 0.274 219 L C -1.391 175.490 176.870 0.019 0.000 0.988 219 L CA -0.401 54.458 54.840 0.033 0.000 0.833 219 L CB 1.469 43.583 42.059 0.092 0.000 1.236 219 L HN 0.288 nan 8.230 nan 0.000 0.410 220 L N 4.708 125.921 121.223 -0.015 0.000 2.307 220 L HA 0.593 4.933 4.340 0.001 0.000 0.284 220 L C -0.352 176.571 176.870 0.088 0.000 1.023 220 L CA 0.023 54.894 54.840 0.051 0.000 0.810 220 L CB 1.793 43.883 42.059 0.052 0.000 1.231 220 L HN 0.630 nan 8.230 nan 0.000 0.423 221 Q N 2.971 122.845 119.800 0.123 0.000 2.330 221 Q HA 0.385 4.725 4.340 0.001 0.000 0.269 221 Q C -1.640 174.492 176.000 0.220 0.000 1.022 221 Q CA -0.584 55.268 55.803 0.082 0.000 0.796 221 Q CB 2.676 31.291 28.738 -0.205 0.000 1.271 221 Q HN 0.470 nan 8.270 nan 0.000 0.450 222 Y N 4.066 124.422 120.300 0.093 0.000 2.681 222 Y HA 0.273 4.824 4.550 0.001 0.000 0.347 222 Y C 0.191 176.129 175.900 0.063 0.000 1.029 222 Y CA -0.404 57.734 58.100 0.064 0.000 1.279 222 Y CB -0.107 38.346 38.460 -0.010 0.000 1.096 222 Y HN 0.677 nan 8.280 nan 0.000 0.580 223 V N 1.121 120.963 119.914 -0.120 0.000 0.683 223 V HA -0.517 3.603 4.120 0.001 0.000 0.092 223 V C 1.221 177.415 176.094 0.166 0.000 0.896 223 V CA 2.238 64.562 62.300 0.039 0.000 3.121 223 V CB -1.093 30.641 31.823 -0.148 0.000 0.258 223 V HN 0.777 nan 8.190 nan 0.000 0.207 224 D N 0.743 121.118 120.400 -0.041 0.000 2.363 224 D HA 0.151 4.791 4.640 0.001 0.000 0.214 224 D C -0.029 176.266 176.300 -0.009 0.000 1.093 224 D CA 0.369 54.312 54.000 -0.095 0.000 0.837 224 D CB -0.172 40.402 40.800 -0.378 0.000 0.948 224 D HN 0.700 nan 8.370 nan 0.000 0.507 225 D N 1.132 121.583 120.400 0.085 0.000 2.349 225 D HA 0.301 4.941 4.640 0.001 0.000 0.232 225 D C -0.030 176.451 176.300 0.303 0.000 1.071 225 D CA -0.344 53.766 54.000 0.184 0.000 0.832 225 D CB 2.034 42.934 40.800 0.167 0.000 1.086 225 D HN 0.141 nan 8.370 nan 0.000 0.504 226 L N 1.957 123.295 121.223 0.192 0.000 2.334 226 L HA 0.549 4.889 4.340 0.001 0.000 0.276 226 L C -0.537 176.247 176.870 -0.143 0.000 1.014 226 L CA -1.152 53.717 54.840 0.048 0.000 0.815 226 L CB 1.818 43.830 42.059 -0.078 0.000 1.268 226 L HN 0.096 nan 8.230 nan 0.000 0.428 227 L N 3.816 124.835 121.223 -0.340 0.000 2.376 227 L HA 0.587 4.927 4.340 0.001 0.000 0.275 227 L C -1.308 175.419 176.870 -0.238 0.000 0.987 227 L CA -0.350 54.159 54.840 -0.551 0.000 0.828 227 L CB 1.707 43.066 42.059 -1.166 0.000 1.249 227 L HN 0.472 nan 8.230 nan 0.000 0.409 228 L N 5.175 126.322 121.223 -0.128 0.000 2.307 228 L HA 0.939 5.279 4.340 0.001 0.000 0.284 228 L C -0.592 176.322 176.870 0.074 0.000 1.023 228 L CA -0.091 54.737 54.840 -0.020 0.000 0.810 228 L CB 1.570 43.617 42.059 -0.019 0.000 1.231 228 L HN 0.790 nan 8.230 nan 0.000 0.423 229 A N 4.146 127.034 122.820 0.112 0.000 2.356 229 A HA 0.970 5.290 4.320 0.001 0.000 0.310 229 A C -0.986 176.752 177.584 0.258 0.000 1.075 229 A CA 0.006 52.160 52.037 0.195 0.000 0.746 229 A CB 1.384 20.517 19.000 0.222 0.000 1.221 229 A HN 1.047 nan 8.150 nan 0.000 0.443 230 A N 1.069 124.034 122.820 0.241 0.000 2.479 230 A HA 0.737 5.057 4.320 0.001 0.000 0.296 230 A C 0.761 178.385 177.584 0.066 0.000 1.121 230 A CA 0.101 52.264 52.037 0.211 0.000 0.743 230 A CB 0.586 19.644 19.000 0.097 0.000 1.323 230 A HN 0.747 nan 8.150 nan 0.000 0.415 231 T N 0.832 115.305 114.554 -0.134 0.000 2.942 231 T HA 0.082 4.432 4.350 0.001 0.000 0.265 231 T C 1.010 175.717 174.700 0.013 0.000 1.062 231 T CA 1.701 63.690 62.100 -0.185 0.000 1.139 231 T CB -0.286 68.428 68.868 -0.257 0.000 0.883 231 T HN 1.064 nan 8.240 nan 0.000 0.468 232 S N -0.224 115.384 115.700 -0.154 0.000 2.704 232 S HA 0.477 4.947 4.470 0.001 0.000 0.296 232 S C 0.670 174.597 174.600 -1.121 0.000 1.138 232 S CA -0.916 56.970 58.200 -0.522 0.000 0.875 232 S CB 2.317 65.319 63.200 -0.331 0.000 1.151 232 S HN 0.203 nan 8.310 nan 0.000 0.500 233 E N -0.603 118.508 120.200 -1.816 0.000 2.150 233 E HA -0.109 4.241 4.350 0.001 0.000 0.193 233 E C 1.684 177.921 176.600 -0.605 0.000 0.985 233 E CA 0.802 56.217 56.400 -1.642 0.000 0.814 233 E CB -0.146 28.476 29.700 -1.798 0.000 0.752 233 E HN 0.568 nan 8.360 nan 0.000 0.466 234 L N 1.486 122.444 121.223 -0.441 0.000 2.005 234 L HA -0.137 4.203 4.340 0.001 0.000 0.207 234 L C 1.485 178.281 176.870 -0.124 0.000 1.072 234 L CA 2.027 56.743 54.840 -0.205 0.000 0.744 234 L CB -0.418 41.544 42.059 -0.162 0.000 0.895 234 L HN 0.038 nan 8.230 nan 0.000 0.433 235 D N -1.290 119.023 120.400 -0.144 0.000 2.218 235 D HA -0.209 4.432 4.640 0.001 0.000 0.204 235 D C 2.337 178.623 176.300 -0.022 0.000 0.976 235 D CA 1.292 55.254 54.000 -0.063 0.000 0.853 235 D CB -0.568 40.196 40.800 -0.060 0.000 0.939 235 D HN 0.501 nan 8.370 nan 0.000 0.481 236 C N 0.900 120.170 119.300 -0.050 0.000 2.466 236 C HA -0.071 4.390 4.460 0.001 0.000 0.278 236 C C 2.686 177.734 174.990 0.096 0.000 1.288 236 C CA 1.119 60.157 59.018 0.034 0.000 1.722 236 C CB -0.949 26.832 27.740 0.070 0.000 2.017 236 C HN 0.419 nan 8.230 nan 0.000 0.488 237 Q N -0.145 119.733 119.800 0.130 0.000 2.119 237 Q HA -0.209 4.132 4.340 0.001 0.000 0.201 237 Q C 1.980 178.167 176.000 0.312 0.000 0.972 237 Q CA 1.586 57.610 55.803 0.368 0.000 0.847 237 Q CB -0.533 28.394 28.738 0.314 0.000 0.903 237 Q HN 0.709 nan 8.270 nan 0.000 0.433 238 Q N 0.769 120.655 119.800 0.144 0.000 2.046 238 Q HA -0.077 4.263 4.340 0.001 0.000 0.200 238 Q C 2.316 178.372 176.000 0.094 0.000 0.975 238 Q CA 1.330 57.201 55.803 0.113 0.000 0.836 238 Q CB -0.289 28.483 28.738 0.058 0.000 0.896 238 Q HN 0.629 nan 8.270 nan 0.000 0.428 239 G N 0.356 109.183 108.800 0.046 0.000 2.421 239 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 239 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 239 G C 1.405 176.334 174.900 0.048 0.000 1.171 239 G CA 1.351 46.441 45.100 -0.018 0.000 0.775 239 G HN 0.259 nan 8.290 nan 0.000 0.543 240 T N 0.705 115.304 114.554 0.075 0.000 2.684 240 T HA -0.097 4.253 4.350 0.001 0.000 0.267 240 T C 2.475 177.182 174.700 0.012 0.000 1.036 240 T CA 1.195 63.300 62.100 0.008 0.000 1.148 240 T CB -0.163 68.663 68.868 -0.070 0.000 0.863 240 T HN 0.255 nan 8.240 nan 0.000 0.436 241 R N 0.984 121.627 120.500 0.239 0.000 2.083 241 R HA -0.051 4.289 4.340 0.001 0.000 0.237 241 R C 2.824 179.030 176.300 -0.157 0.000 1.137 241 R CA 1.481 57.642 56.100 0.101 0.000 0.951 241 R CB -0.557 30.011 30.300 0.446 0.000 0.851 241 R HN 0.386 nan 8.270 nan 0.000 0.434 242 A N 1.111 123.956 122.820 0.041 0.000 1.930 242 A HA -0.135 4.185 4.320 0.001 0.000 0.217 242 A C 2.087 179.739 177.584 0.113 0.000 1.175 242 A CA 0.949 53.060 52.037 0.124 0.000 0.627 242 A CB -0.382 18.713 19.000 0.158 0.000 0.815 242 A HN 0.228 nan 8.150 nan 0.000 0.443 243 L N -0.243 120.976 121.223 -0.006 0.000 2.027 243 L HA -0.056 4.285 4.340 0.001 0.000 0.206 243 L C 2.258 178.894 176.870 -0.391 0.000 1.074 243 L CA 1.601 56.208 54.840 -0.389 0.000 0.745 243 L CB -0.539 41.206 42.059 -0.523 0.000 0.898 243 L HN 0.387 nan 8.230 nan 0.000 0.433 244 L N -0.858 120.081 121.223 -0.473 0.000 2.046 244 L HA -0.238 4.102 4.340 0.001 0.000 0.208 244 L C 2.660 179.247 176.870 -0.472 0.000 1.077 244 L CA 1.531 55.996 54.840 -0.626 0.000 0.747 244 L CB -0.545 40.928 42.059 -0.976 0.000 0.896 244 L HN 0.392 nan 8.230 nan 0.000 0.432 245 Q N -0.274 119.284 119.800 -0.404 0.000 2.084 245 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 245 Q C 2.042 178.033 176.000 -0.015 0.000 0.978 245 Q CA 2.382 58.148 55.803 -0.063 0.000 0.844 245 Q CB -0.264 28.543 28.738 0.116 0.000 0.898 245 Q HN 0.357 nan 8.270 nan 0.000 0.426 246 T N 0.722 115.261 114.554 -0.024 0.000 2.737 246 T HA -0.078 4.273 4.350 0.001 0.000 0.265 246 T C 1.726 176.421 174.700 -0.009 0.000 1.038 246 T CA 1.326 63.440 62.100 0.022 0.000 1.144 246 T CB -0.278 68.630 68.868 0.066 0.000 0.866 246 T HN 0.210 nan 8.240 nan 0.000 0.434 247 L N 0.705 121.873 121.223 -0.092 0.000 2.012 247 L HA -0.046 4.295 4.340 0.001 0.000 0.210 247 L C 3.034 179.930 176.870 0.044 0.000 1.073 247 L CA 1.502 56.336 54.840 -0.011 0.000 0.748 247 L CB -1.072 40.907 42.059 -0.134 0.000 0.891 247 L HN 0.366 nan 8.230 nan 0.000 0.431 248 G N -0.179 108.595 108.800 -0.042 0.000 2.446 248 G HA2 -0.347 3.613 3.960 0.001 0.000 0.217 248 G HA3 -0.347 3.613 3.960 0.001 0.000 0.217 248 G C 1.422 176.331 174.900 0.015 0.000 1.168 248 G CA 0.961 46.052 45.100 -0.016 0.000 0.771 248 G HN 0.422 nan 8.290 nan 0.000 0.551 249 N N 0.534 119.251 118.700 0.028 0.000 2.223 249 N HA -0.048 4.692 4.740 0.001 0.000 0.185 249 N C 2.242 177.764 175.510 0.021 0.000 1.016 249 N CA 0.836 53.907 53.050 0.034 0.000 0.863 249 N CB -0.177 38.341 38.487 0.052 0.000 0.983 249 N HN 0.362 nan 8.380 nan 0.000 0.429 250 L N -0.636 120.610 121.223 0.039 0.000 2.313 250 L HA 0.084 4.425 4.340 0.001 0.000 0.214 250 L C 1.524 178.297 176.870 -0.162 0.000 1.119 250 L CA 0.849 55.699 54.840 0.017 0.000 0.809 250 L CB -0.130 42.044 42.059 0.191 0.000 0.933 250 L HN 0.418 nan 8.230 nan 0.000 0.449 251 G N -2.065 106.647 108.800 -0.147 0.000 2.168 251 G HA2 -0.237 3.723 3.960 0.001 0.000 0.197 251 G HA3 -0.237 3.723 3.960 0.001 0.000 0.197 251 G C -0.119 174.609 174.900 -0.287 0.000 0.997 251 G CA -0.632 44.331 45.100 -0.228 0.000 0.658 251 G HN 0.145 nan 8.290 nan 0.000 0.513 252 Y N 0.522 120.834 120.300 0.020 0.000 2.374 252 Y HA 0.847 5.397 4.550 0.001 0.000 0.322 252 Y C 1.003 176.900 175.900 -0.004 0.000 1.275 252 Y CA -0.713 57.408 58.100 0.035 0.000 1.307 252 Y CB 0.851 39.331 38.460 0.032 0.000 1.282 252 Y HN -0.005 nan 8.280 nan 0.000 0.509 253 R N 0.904 121.510 120.500 0.178 0.000 2.574 253 R HA 0.717 5.057 4.340 0.001 0.000 0.288 253 R C -1.183 175.163 176.300 0.076 0.000 1.004 253 R CA -1.048 55.105 56.100 0.089 0.000 0.895 253 R CB 1.829 32.191 30.300 0.104 0.000 1.191 253 R HN 0.771 nan 8.270 nan 0.000 0.444 254 A N 1.226 124.067 122.820 0.035 0.000 2.294 254 A HA 0.492 4.813 4.320 0.001 0.000 0.330 254 A C -0.098 177.695 177.584 0.348 0.000 1.133 254 A CA -0.476 51.620 52.037 0.100 0.000 0.836 254 A CB 1.358 20.317 19.000 -0.068 0.000 1.190 254 A HN 0.540 nan 8.150 nan 0.000 0.492 255 S N 0.761 116.634 115.700 0.289 0.000 2.422 255 S HA 0.401 4.871 4.470 0.001 0.000 0.283 255 S C 1.186 175.938 174.600 0.253 0.000 1.163 255 S CA -0.065 58.279 58.200 0.240 0.000 1.054 255 S CB 0.308 63.569 63.200 0.102 0.000 0.967 255 S HN 1.277 nan 8.310 nan 0.000 0.499 256 A N 5.607 128.478 122.820 0.085 0.000 1.930 256 A HA -0.029 4.291 4.320 0.001 0.000 0.217 256 A C 2.061 179.457 177.584 -0.314 0.000 1.175 256 A CA 1.683 53.367 52.037 -0.589 0.000 0.627 256 A CB -0.574 17.915 19.000 -0.851 0.000 0.815 256 A HN 0.774 nan 8.150 nan 0.000 0.443 257 K N 0.557 120.872 120.400 -0.141 0.000 2.032 257 K HA -0.120 4.201 4.320 0.001 0.000 0.209 257 K C 1.622 178.183 176.600 -0.065 0.000 1.048 257 K CA 2.118 58.349 56.287 -0.093 0.000 0.927 257 K CB -0.251 32.221 32.500 -0.047 0.000 0.712 257 K HN 0.472 nan 8.250 nan 0.000 0.441 258 K N 0.033 120.416 120.400 -0.028 0.000 2.379 258 K HA 0.237 4.558 4.320 0.001 0.000 0.194 258 K C 0.194 176.795 176.600 0.001 0.000 1.031 258 K CA 0.270 56.551 56.287 -0.009 0.000 1.037 258 K CB 0.301 32.805 32.500 0.007 0.000 0.824 258 K HN 0.185 nan 8.250 nan 0.000 0.516 259 A N 2.148 124.970 122.820 0.003 0.000 2.565 259 A HA -0.064 4.257 4.320 0.001 0.000 0.237 259 A C -0.348 177.220 177.584 -0.027 0.000 1.053 259 A CA 0.469 52.524 52.037 0.030 0.000 0.755 259 A CB 0.033 19.077 19.000 0.074 0.000 0.980 259 A HN 0.271 nan 8.150 nan 0.000 0.506 260 Q N 1.976 121.765 119.800 -0.017 0.000 2.454 260 Q HA 0.447 4.787 4.340 0.001 0.000 0.255 260 Q C -1.056 174.907 176.000 -0.061 0.000 1.034 260 Q CA 0.039 55.824 55.803 -0.030 0.000 0.736 260 Q CB 1.359 30.097 28.738 -0.001 0.000 1.210 260 Q HN 0.734 nan 8.270 nan 0.000 0.500 261 I N 0.812 121.303 120.570 -0.132 0.000 2.396 261 I HA 0.155 4.325 4.170 0.001 0.000 0.292 261 I C 0.283 176.345 176.117 -0.092 0.000 0.999 261 I CA -0.834 60.321 61.300 -0.243 0.000 1.310 261 I CB 1.379 38.993 38.000 -0.644 0.000 1.404 261 I HN 0.706 nan 8.210 nan 0.000 0.496 262 C N 5.149 124.436 119.300 -0.022 0.000 2.656 262 C HA -0.163 4.297 4.460 0.001 0.000 0.226 262 C C 0.386 175.523 174.990 0.245 0.000 1.302 262 C CA 0.238 59.360 59.018 0.174 0.000 2.531 262 C CB -2.571 25.293 27.740 0.206 0.000 1.576 262 C HN 0.635 nan 8.230 nan 0.000 0.379 263 Q N 0.920 120.820 119.800 0.168 0.000 2.348 263 Q HA 0.376 4.717 4.340 0.001 0.000 0.271 263 Q C 0.798 176.771 176.000 -0.044 0.000 1.067 263 Q CA -0.662 55.191 55.803 0.084 0.000 0.839 263 Q CB 1.327 30.103 28.738 0.064 0.000 1.354 263 Q HN 0.464 nan 8.270 nan 0.000 0.447 264 K N 0.342 120.620 120.400 -0.202 0.000 2.365 264 K HA 0.015 4.336 4.320 0.001 0.000 0.197 264 K C 0.311 176.873 176.600 -0.063 0.000 1.042 264 K CA 0.486 56.547 56.287 -0.376 0.000 0.987 264 K CB 0.692 32.921 32.500 -0.452 0.000 0.779 264 K HN 0.534 nan 8.250 nan 0.000 0.484 265 Q N 0.841 120.656 119.800 0.025 0.000 2.285 265 Q HA 0.346 4.686 4.340 0.001 0.000 0.269 265 Q C -1.449 174.586 176.000 0.058 0.000 1.030 265 Q CA -0.556 55.284 55.803 0.062 0.000 0.788 265 Q CB 2.060 30.802 28.738 0.007 0.000 1.266 265 Q HN -0.043 nan 8.270 nan 0.000 0.438 266 V N -0.153 119.776 119.914 0.025 0.000 3.159 266 V HA 0.668 4.789 4.120 0.001 0.000 0.308 266 V C -1.417 174.667 176.094 -0.017 0.000 1.190 266 V CA -1.118 61.181 62.300 -0.001 0.000 1.037 266 V CB 2.205 34.023 31.823 -0.008 0.000 1.060 266 V HN 0.723 nan 8.190 nan 0.000 0.437 267 K N 1.771 122.182 120.400 0.017 0.000 2.240 267 K HA 0.615 4.936 4.320 0.001 0.000 0.271 267 K C -1.936 174.735 176.600 0.118 0.000 1.018 267 K CA -0.476 55.834 56.287 0.040 0.000 0.874 267 K CB 1.652 34.162 32.500 0.017 0.000 1.098 267 K HN 0.790 nan 8.250 nan 0.000 0.458 268 Y N 3.475 123.746 120.300 -0.049 0.000 2.361 268 Y HA 0.181 4.731 4.550 0.000 0.000 0.328 268 Y C -0.138 175.765 175.900 0.005 0.000 1.044 268 Y CA -1.041 57.029 58.100 -0.050 0.000 1.085 268 Y CB 0.691 39.084 38.460 -0.111 0.000 1.194 268 Y HN 0.625 nan 8.280 nan 0.000 0.438 269 L N 6.372 127.323 121.223 -0.454 0.000 3.678 269 L HA -0.322 4.019 4.340 0.001 0.000 0.425 269 L C 1.109 177.872 176.870 -0.178 0.000 1.240 269 L CA 1.179 55.765 54.840 -0.424 0.000 0.876 269 L CB -1.703 39.949 42.059 -0.678 0.000 1.766 269 L HN 1.204 nan 8.230 nan 0.000 0.917 270 G N -2.464 106.243 108.800 -0.154 0.000 2.179 270 G HA2 -0.344 3.617 3.960 0.001 0.000 0.260 270 G HA3 -0.344 3.617 3.960 0.001 0.000 0.260 270 G C -0.011 174.729 174.900 -0.267 0.000 0.977 270 G CA 0.544 45.515 45.100 -0.215 0.000 0.641 270 G HN 0.459 nan 8.290 nan 0.000 0.533 271 Y N -1.244 118.985 120.300 -0.118 0.000 2.453 271 Y HA 0.712 5.263 4.550 0.000 0.000 0.326 271 Y C 0.294 176.151 175.900 -0.072 0.000 1.186 271 Y CA -1.182 56.863 58.100 -0.091 0.000 1.200 271 Y CB 1.609 40.007 38.460 -0.103 0.000 1.247 271 Y HN 0.150 nan 8.280 nan 0.000 0.482 272 L N 3.087 124.376 121.223 0.109 0.000 2.295 272 L HA 0.465 4.805 4.340 0.001 0.000 0.281 272 L C -1.654 175.219 176.870 0.004 0.000 1.018 272 L CA -0.596 54.264 54.840 0.032 0.000 0.841 272 L CB 0.249 42.315 42.059 0.011 0.000 1.218 272 L HN 0.429 nan 8.230 nan 0.000 0.424 273 L N 5.788 126.967 121.223 -0.073 0.000 2.315 273 L HA 0.501 4.841 4.340 0.001 0.000 0.283 273 L C -0.072 176.763 176.870 -0.058 0.000 1.089 273 L CA 0.340 55.071 54.840 -0.182 0.000 0.833 273 L CB 0.461 42.175 42.059 -0.575 0.000 1.170 273 L HN 0.611 nan 8.230 nan 0.000 0.442 274 K N 2.716 123.123 120.400 0.011 0.000 2.561 274 K HA 0.275 4.595 4.320 0.001 0.000 0.254 274 K C -0.451 176.174 176.600 0.042 0.000 0.942 274 K CA -0.453 55.863 56.287 0.049 0.000 0.818 274 K CB 1.071 33.578 32.500 0.012 0.000 1.306 274 K HN 0.580 nan 8.250 nan 0.000 0.435 275 E N 1.869 122.087 120.200 0.031 0.000 2.722 275 E HA -0.275 4.076 4.350 0.001 0.000 0.265 275 E C 0.476 177.093 176.600 0.028 0.000 1.081 275 E CA 0.802 57.204 56.400 0.003 0.000 0.781 275 E CB -1.531 28.165 29.700 -0.007 0.000 1.372 275 E HN 1.138 nan 8.360 nan 0.000 0.423 276 G N -0.346 108.505 108.800 0.086 0.000 2.168 276 G HA2 -0.366 3.594 3.960 0.001 0.000 0.263 276 G HA3 -0.366 3.594 3.960 0.001 0.000 0.263 276 G C 0.115 175.034 174.900 0.030 0.000 0.977 276 G CA 0.591 45.746 45.100 0.091 0.000 0.659 276 G HN 0.233 nan 8.290 nan 0.000 0.533 277 Q N 0.335 120.143 119.800 0.013 0.000 2.288 277 Q HA 0.645 4.985 4.340 0.001 0.000 0.258 277 Q C 1.063 177.036 176.000 -0.045 0.000 0.957 277 Q CA 0.164 55.960 55.803 -0.011 0.000 0.919 277 Q CB 0.919 29.658 28.738 0.001 0.000 1.185 277 Q HN 0.669 nan 8.270 nan 0.000 0.408 278 R N 0.000 120.452 120.500 -0.080 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 55.996 56.100 -0.173 0.000 0.921 278 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535