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 2fjw_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 0.000 174.705 174.700 0.008 0.000 1.109 24 T CA 0.000 62.111 62.100 0.019 0.000 1.349 24 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 25 W N 0.965 122.331 121.300 0.110 0.000 2.453 25 W HA 0.317 4.978 4.660 0.000 0.000 0.289 25 W C 2.237 178.988 176.519 0.386 0.000 1.215 25 W CA 0.260 57.784 57.345 0.299 0.000 1.297 25 W CB -0.215 29.506 29.460 0.436 0.000 1.113 25 W HN 0.577 nan 8.180 nan 0.000 0.551 26 L N 0.971 122.377 121.223 0.305 0.000 2.187 26 L HA -0.268 4.072 4.340 0.001 0.000 0.213 26 L C 2.420 179.428 176.870 0.230 0.000 1.100 26 L CA 2.091 56.974 54.840 0.071 0.000 0.765 26 L CB -0.459 41.469 42.059 -0.217 0.000 0.904 26 L HN 0.060 nan 8.230 nan 0.000 0.437 27 S N -2.405 113.374 115.700 0.133 0.000 2.439 27 S HA -0.075 4.395 4.470 0.001 0.000 0.224 27 S C 1.497 176.089 174.600 -0.012 0.000 1.029 27 S CA 0.527 58.760 58.200 0.055 0.000 0.946 27 S CB -0.238 62.961 63.200 -0.003 0.000 0.797 27 S HN 0.431 nan 8.310 nan 0.000 0.504 28 D N 0.500 120.840 120.400 -0.100 0.000 2.317 28 D HA 0.135 4.776 4.640 0.001 0.000 0.211 28 D C -0.711 175.146 176.300 -0.737 0.000 0.966 28 D CA 0.727 54.437 54.000 -0.483 0.000 0.876 28 D CB 0.049 40.394 40.800 -0.757 0.000 0.927 28 D HN 0.444 nan 8.370 nan 0.000 0.519 29 F N -0.671 119.429 119.950 0.249 0.000 2.794 29 F HA 0.281 4.808 4.527 0.000 0.000 0.353 29 F C -1.976 173.964 175.800 0.233 0.000 1.371 29 F CA -1.916 56.192 58.000 0.180 0.000 1.173 29 F CB 1.747 40.809 39.000 0.104 0.000 1.693 29 F HN -0.241 nan 8.300 nan 0.000 0.606 30 P HA -0.201 nan 4.420 nan 0.000 0.215 30 P C 1.783 179.218 177.300 0.225 0.000 1.153 30 P CA 1.344 64.610 63.100 0.276 0.000 0.853 30 P CB 0.307 32.103 31.700 0.161 0.000 0.788 31 Q N -0.711 119.186 119.800 0.162 0.000 2.224 31 Q HA -0.090 4.251 4.340 0.001 0.000 0.203 31 Q C 1.810 177.835 176.000 0.041 0.000 0.970 31 Q CA 1.335 57.197 55.803 0.099 0.000 0.865 31 Q CB -0.400 28.389 28.738 0.085 0.000 0.922 31 Q HN 0.118 nan 8.270 nan 0.000 0.445 32 A N -0.630 122.165 122.820 -0.041 0.000 2.123 32 A HA 0.001 4.321 4.320 0.001 0.000 0.214 32 A C -0.247 177.121 177.584 -0.359 0.000 1.152 32 A CA -0.124 51.748 52.037 -0.276 0.000 0.728 32 A CB -0.103 18.588 19.000 -0.515 0.000 0.814 32 A HN 0.358 nan 8.150 nan 0.000 0.464 33 W N -1.522 119.846 121.300 0.112 0.000 2.469 33 W HA 0.555 5.216 4.660 0.001 0.000 0.320 33 W C 1.213 177.775 176.519 0.070 0.000 1.086 33 W CA -0.399 56.999 57.345 0.088 0.000 1.211 33 W CB 1.459 30.981 29.460 0.103 0.000 1.298 33 W HN 0.130 nan 8.180 nan 0.000 0.525 34 A N 1.867 124.876 122.820 0.315 0.000 1.978 34 A HA -0.217 4.103 4.320 0.001 0.000 0.220 34 A C 1.660 179.348 177.584 0.172 0.000 1.170 34 A CA 1.705 53.856 52.037 0.191 0.000 0.636 34 A CB -0.279 18.810 19.000 0.149 0.000 0.810 34 A HN 0.760 nan 8.150 nan 0.000 0.448 35 E N -0.766 119.553 120.200 0.199 0.000 2.268 35 E HA -0.070 4.280 4.350 0.001 0.000 0.195 35 E C 1.734 178.412 176.600 0.131 0.000 0.995 35 E CA 1.590 58.068 56.400 0.129 0.000 0.836 35 E CB -0.065 29.682 29.700 0.078 0.000 0.763 35 E HN 0.814 nan 8.360 nan 0.000 0.491 36 T N -5.362 109.306 114.554 0.189 0.000 3.016 36 T HA 0.233 4.583 4.350 0.001 0.000 0.271 36 T C 1.565 176.354 174.700 0.148 0.000 0.968 36 T CA 0.100 62.296 62.100 0.160 0.000 0.891 36 T CB 0.732 69.712 68.868 0.186 0.000 1.149 36 T HN 0.111 nan 8.240 nan 0.000 0.524 37 G N 0.726 109.619 108.800 0.154 0.000 3.020 37 G HA2 0.537 4.497 3.960 0.001 0.000 0.217 37 G HA3 0.537 4.497 3.960 0.001 0.000 0.217 37 G C 0.916 175.867 174.900 0.084 0.000 1.144 37 G CA 0.076 45.243 45.100 0.113 0.000 0.760 37 G HN 1.043 nan 8.290 nan 0.000 0.548 38 G N -0.185 108.667 108.800 0.087 0.000 2.829 38 G HA2 0.030 3.990 3.960 0.001 0.000 0.628 38 G HA3 0.030 3.990 3.960 0.001 0.000 0.628 38 G C -0.043 174.900 174.900 0.072 0.000 1.412 38 G CA -0.175 44.967 45.100 0.070 0.000 0.864 38 G HN 0.783 nan 8.290 nan 0.000 0.544 39 M N 1.318 120.959 119.600 0.069 0.000 2.248 39 M HA 0.499 4.980 4.480 0.001 0.000 0.343 39 M C 1.246 177.585 176.300 0.065 0.000 1.243 39 M CA 1.028 56.376 55.300 0.081 0.000 1.025 39 M CB 0.057 32.706 32.600 0.083 0.000 1.759 39 M HN 1.645 nan 8.290 nan 0.000 0.452 40 G N 4.477 113.321 108.800 0.073 0.000 2.621 40 G HA2 0.571 4.531 3.960 0.001 0.000 0.271 40 G HA3 0.571 4.531 3.960 0.001 0.000 0.271 40 G C -1.494 173.414 174.900 0.013 0.000 1.236 40 G CA -0.744 44.374 45.100 0.031 0.000 0.958 40 G HN 0.973 nan 8.290 nan 0.000 0.512 41 L N -0.651 120.533 121.223 -0.065 0.000 2.905 41 L HA 0.514 4.854 4.340 0.001 0.000 0.260 41 L C -0.108 176.651 176.870 -0.186 0.000 0.933 41 L CA -0.867 53.931 54.840 -0.070 0.000 1.034 41 L CB 1.232 43.272 42.059 -0.031 0.000 1.550 41 L HN 0.732 nan 8.230 nan 0.000 0.480 42 A N 4.138 126.812 122.820 -0.243 0.000 2.797 42 A HA 0.358 4.678 4.320 0.001 0.000 0.296 42 A C 1.241 178.738 177.584 -0.145 0.000 1.580 42 A CA 0.243 52.067 52.037 -0.354 0.000 1.277 42 A CB -0.087 18.734 19.000 -0.298 0.000 1.101 42 A HN 1.088 nan 8.150 nan 0.000 0.562 43 V N 0.952 120.793 119.914 -0.122 0.000 2.720 43 V HA -0.180 3.940 4.120 0.001 0.000 0.256 43 V C 1.788 177.867 176.094 -0.025 0.000 1.082 43 V CA 1.678 63.945 62.300 -0.054 0.000 1.101 43 V CB -0.749 31.049 31.823 -0.041 0.000 0.693 43 V HN 0.756 nan 8.190 nan 0.000 0.479 44 R N -0.141 120.347 120.500 -0.021 0.000 2.276 44 R HA 0.227 4.567 4.340 0.001 0.000 0.196 44 R C 0.460 176.772 176.300 0.019 0.000 0.961 44 R CA 0.121 56.226 56.100 0.009 0.000 1.024 44 R CB -0.213 30.103 30.300 0.027 0.000 0.940 44 R HN 0.557 nan 8.270 nan 0.000 0.480 45 Q N 0.797 120.605 119.800 0.014 0.000 2.296 45 Q HA 0.381 4.721 4.340 0.001 0.000 0.257 45 Q C -0.439 175.582 176.000 0.035 0.000 0.942 45 Q CA -0.342 55.479 55.803 0.031 0.000 0.939 45 Q CB 1.794 30.556 28.738 0.041 0.000 1.198 45 Q HN 0.075 nan 8.270 nan 0.000 0.429 46 A N 5.177 128.023 122.820 0.044 0.000 2.498 46 A HA 0.351 4.671 4.320 0.001 0.000 0.239 46 A C -1.956 175.672 177.584 0.074 0.000 1.068 46 A CA -0.871 51.200 52.037 0.056 0.000 0.766 46 A CB -0.451 18.586 19.000 0.063 0.000 1.003 46 A HN 0.439 nan 8.150 nan 0.000 0.497 47 P HA 0.098 nan 4.420 nan 0.000 0.264 47 P C -0.693 176.696 177.300 0.149 0.000 1.183 47 P CA 0.396 63.558 63.100 0.103 0.000 0.763 47 P CB 0.240 31.982 31.700 0.071 0.000 0.807 48 L N 4.219 125.519 121.223 0.129 0.000 2.367 48 L HA 0.273 4.614 4.340 0.001 0.000 0.275 48 L C 0.566 177.513 176.870 0.129 0.000 1.129 48 L CA -0.122 54.789 54.840 0.118 0.000 0.839 48 L CB 0.059 42.181 42.059 0.106 0.000 1.133 48 L HN 0.266 nan 8.230 nan 0.000 0.453 49 I N 4.436 125.049 120.570 0.072 0.000 2.336 49 I HA 0.258 4.429 4.170 0.001 0.000 0.292 49 I C -0.234 175.904 176.117 0.036 0.000 0.991 49 I CA -0.492 60.816 61.300 0.012 0.000 1.227 49 I CB 1.693 39.632 38.000 -0.102 0.000 1.366 49 I HN 0.360 nan 8.210 nan 0.000 0.466 50 I N 8.114 128.702 120.570 0.031 0.000 2.307 50 I HA 0.313 4.484 4.170 0.001 0.000 0.287 50 I C -2.158 173.966 176.117 0.011 0.000 1.054 50 I CA -2.274 59.058 61.300 0.053 0.000 1.218 50 I CB 0.243 38.253 38.000 0.016 0.000 1.398 50 I HN 0.210 nan 8.210 nan 0.000 0.475 51 P HA 0.289 nan 4.420 nan 0.000 0.271 51 P C -0.233 177.089 177.300 0.036 0.000 1.220 51 P CA -0.160 62.956 63.100 0.026 0.000 0.768 51 P CB 0.768 32.488 31.700 0.033 0.000 0.848 52 L N 2.501 123.742 121.223 0.030 0.000 2.416 52 L HA 0.373 4.713 4.340 0.001 0.000 0.262 52 L C 1.018 177.927 176.870 0.065 0.000 1.093 52 L CA -1.001 53.871 54.840 0.054 0.000 0.801 52 L CB 0.575 42.686 42.059 0.087 0.000 1.191 52 L HN 0.290 nan 8.230 nan 0.000 0.459 53 K N 0.326 120.772 120.400 0.078 0.000 2.336 53 K HA 0.099 4.420 4.320 0.001 0.000 0.262 53 K C 0.965 177.601 176.600 0.061 0.000 0.992 53 K CA 0.182 56.508 56.287 0.065 0.000 0.927 53 K CB 0.668 33.209 32.500 0.069 0.000 0.956 53 K HN 0.733 nan 8.250 nan 0.000 0.495 54 A N 1.207 124.055 122.820 0.046 0.000 1.978 54 A HA -0.162 4.158 4.320 0.001 0.000 0.220 54 A C 1.904 179.512 177.584 0.039 0.000 1.170 54 A CA 2.251 54.311 52.037 0.039 0.000 0.636 54 A CB -0.740 18.277 19.000 0.029 0.000 0.810 54 A HN 0.870 nan 8.150 nan 0.000 0.448 55 T N -3.419 111.160 114.554 0.041 0.000 3.069 55 T HA 0.247 4.598 4.350 0.001 0.000 0.252 55 T C 0.666 175.391 174.700 0.041 0.000 1.053 55 T CA 0.436 62.557 62.100 0.034 0.000 0.964 55 T CB -0.244 68.641 68.868 0.027 0.000 1.005 55 T HN 0.143 nan 8.240 nan 0.000 0.532 56 S N 2.229 117.970 115.700 0.070 0.000 2.558 56 S HA 0.385 4.855 4.470 0.001 0.000 0.288 56 S C 0.090 174.728 174.600 0.063 0.000 1.318 56 S CA -0.100 58.159 58.200 0.099 0.000 1.056 56 S CB 0.547 63.859 63.200 0.187 0.000 0.853 56 S HN 0.537 nan 8.310 nan 0.000 0.505 57 T N 4.015 118.557 114.554 -0.019 0.000 2.909 57 T HA 0.471 4.821 4.350 0.001 0.000 0.299 57 T C -2.707 171.698 174.700 -0.491 0.000 1.073 57 T CA -1.209 60.795 62.100 -0.159 0.000 0.999 57 T CB 1.694 70.482 68.868 -0.133 0.000 1.098 57 T HN 0.227 nan 8.240 nan 0.000 0.477 58 P HA 0.232 nan 4.420 nan 0.000 0.267 58 P C -1.138 175.581 177.300 -0.969 0.000 1.200 58 P CA -0.334 61.687 63.100 -1.799 0.000 0.772 58 P CB 0.493 31.316 31.700 -1.461 0.000 0.855 59 V N 2.491 121.909 119.914 -0.828 0.000 2.540 59 V HA 0.518 4.638 4.120 0.001 0.000 0.302 59 V C -0.667 175.362 176.094 -0.107 0.000 1.035 59 V CA -0.320 61.822 62.300 -0.264 0.000 0.873 59 V CB 1.871 33.661 31.823 -0.054 0.000 0.992 59 V HN 0.479 nan 8.190 nan 0.000 0.428 60 S N 7.418 123.076 115.700 -0.069 0.000 2.601 60 S HA 0.613 5.083 4.470 0.001 0.000 0.312 60 S C -0.626 173.989 174.600 0.025 0.000 1.107 60 S CA -0.577 57.622 58.200 -0.002 0.000 1.129 60 S CB 0.155 63.337 63.200 -0.030 0.000 0.982 60 S HN 0.627 nan 8.310 nan 0.000 0.469 61 I N 4.557 125.163 120.570 0.061 0.000 2.353 61 I HA 0.350 4.521 4.170 0.001 0.000 0.293 61 I C 0.592 176.733 176.117 0.040 0.000 0.992 61 I CA -0.949 60.387 61.300 0.060 0.000 1.268 61 I CB 0.911 38.962 38.000 0.085 0.000 1.387 61 I HN 0.304 nan 8.210 nan 0.000 0.478 62 K N 4.256 124.679 120.400 0.039 0.000 2.414 62 K HA -0.002 4.318 4.320 0.001 0.000 0.272 62 K C -0.211 176.366 176.600 -0.038 0.000 0.993 62 K CA 0.018 56.319 56.287 0.024 0.000 0.964 62 K CB 0.607 33.138 32.500 0.052 0.000 0.925 62 K HN 0.445 nan 8.250 nan 0.000 0.487 63 Q N 3.305 123.070 119.800 -0.058 0.000 2.294 63 Q HA 0.111 4.452 4.340 0.001 0.000 0.257 63 Q C -1.222 174.724 176.000 -0.089 0.000 0.955 63 Q CA -0.138 55.564 55.803 -0.169 0.000 0.936 63 Q CB 0.241 28.945 28.738 -0.056 0.000 1.188 63 Q HN 0.267 nan 8.270 nan 0.000 0.420 64 Y N 3.850 124.191 120.300 0.068 0.000 2.511 64 Y HA 0.303 4.854 4.550 0.001 0.000 0.332 64 Y C -1.778 174.148 175.900 0.043 0.000 1.177 64 Y CA -2.748 55.382 58.100 0.051 0.000 1.422 64 Y CB -0.628 37.864 38.460 0.052 0.000 1.271 64 Y HN 0.587 nan 8.280 nan 0.000 0.550 65 P HA -0.047 nan 4.420 nan 0.000 0.263 65 P C -0.435 176.924 177.300 0.099 0.000 1.175 65 P CA 0.240 63.392 63.100 0.087 0.000 0.761 65 P CB 0.423 32.160 31.700 0.062 0.000 0.794 66 M N 2.906 122.535 119.600 0.050 0.000 2.336 66 M HA 0.310 4.791 4.480 0.001 0.000 0.342 66 M C 0.179 176.482 176.300 0.005 0.000 1.128 66 M CA -0.501 54.828 55.300 0.049 0.000 1.016 66 M CB 1.179 33.800 32.600 0.036 0.000 1.665 66 M HN 0.400 nan 8.290 nan 0.000 0.445 67 S N 2.749 118.456 115.700 0.012 0.000 2.589 67 S HA 0.024 4.495 4.470 0.001 0.000 0.265 67 S C 0.681 175.254 174.600 -0.045 0.000 1.342 67 S CA -0.231 57.964 58.200 -0.009 0.000 1.005 67 S CB 1.082 64.286 63.200 0.007 0.000 0.909 67 S HN 0.955 nan 8.310 nan 0.000 0.555 68 Q N 0.354 120.129 119.800 -0.042 0.000 2.119 68 Q HA -0.194 4.146 4.340 0.001 0.000 0.201 68 Q C 2.044 178.001 176.000 -0.073 0.000 0.972 68 Q CA 1.745 57.516 55.803 -0.053 0.000 0.847 68 Q CB -0.250 28.467 28.738 -0.035 0.000 0.903 68 Q HN 0.957 nan 8.270 nan 0.000 0.433 69 E N -0.185 119.970 120.200 -0.076 0.000 2.058 69 E HA -0.237 4.113 4.350 0.001 0.000 0.194 69 E C 1.825 178.208 176.600 -0.360 0.000 0.997 69 E CA 1.258 57.586 56.400 -0.120 0.000 0.801 69 E CB -0.225 29.453 29.700 -0.036 0.000 0.746 69 E HN 0.463 nan 8.360 nan 0.000 0.450 70 A N 1.279 123.847 122.820 -0.420 0.000 1.902 70 A HA -0.200 4.121 4.320 0.001 0.000 0.217 70 A C 2.232 179.617 177.584 -0.333 0.000 1.181 70 A CA 1.698 53.312 52.037 -0.705 0.000 0.623 70 A CB -0.622 18.236 19.000 -0.236 0.000 0.818 70 A HN 0.276 nan 8.150 nan 0.000 0.443 71 R N -0.955 119.475 120.500 -0.118 0.000 2.091 71 R HA -0.117 4.223 4.340 0.001 0.000 0.238 71 R C 1.730 178.094 176.300 0.106 0.000 1.136 71 R CA 1.545 57.668 56.100 0.037 0.000 0.959 71 R CB -0.377 29.878 30.300 -0.074 0.000 0.856 71 R HN 0.384 nan 8.270 nan 0.000 0.437 72 L N -0.292 120.931 121.223 -0.000 0.000 2.141 72 L HA 0.043 4.384 4.340 0.001 0.000 0.209 72 L C 2.355 179.261 176.870 0.060 0.000 1.094 72 L CA 2.000 56.864 54.840 0.041 0.000 0.763 72 L CB -0.926 41.138 42.059 0.008 0.000 0.908 72 L HN 0.387 nan 8.230 nan 0.000 0.437 73 G N -0.897 107.878 108.800 -0.042 0.000 2.421 73 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 73 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 73 G C 1.661 176.707 174.900 0.242 0.000 1.143 73 G CA 0.570 45.717 45.100 0.079 0.000 0.784 73 G HN 0.366 nan 8.290 nan 0.000 0.541 74 I N 0.021 120.708 120.570 0.194 0.000 2.480 74 I HA 0.003 4.173 4.170 0.001 0.000 0.251 74 I C 2.542 178.797 176.117 0.229 0.000 1.124 74 I CA 0.637 62.086 61.300 0.249 0.000 1.444 74 I CB -0.119 38.012 38.000 0.218 0.000 1.098 74 I HN 0.113 nan 8.210 nan 0.000 0.428 75 K N 1.718 122.288 120.400 0.283 0.000 2.052 75 K HA -0.232 4.088 4.320 0.001 0.000 0.215 75 K C -0.636 176.011 176.600 0.077 0.000 1.053 75 K CA 2.335 58.768 56.287 0.243 0.000 0.934 75 K CB -1.013 31.678 32.500 0.319 0.000 0.717 75 K HN 0.167 nan 8.250 nan 0.000 0.450 76 P HA -0.119 nan 4.420 nan 0.000 0.216 76 P C 0.450 177.679 177.300 -0.119 0.000 1.150 76 P CA 1.525 64.591 63.100 -0.057 0.000 0.837 76 P CB -0.050 31.575 31.700 -0.124 0.000 0.786 77 H N -1.269 117.792 119.070 -0.014 0.000 2.357 77 H HA -0.045 4.511 4.556 0.001 0.000 0.301 77 H C 1.890 177.166 175.328 -0.086 0.000 1.082 77 H CA 0.931 56.970 56.048 -0.016 0.000 1.342 77 H CB -0.762 29.010 29.762 0.017 0.000 1.389 77 H HN 0.021 nan 8.280 nan 0.000 0.511 78 I N 0.620 121.139 120.570 -0.086 0.000 2.226 78 I HA -0.215 3.955 4.170 0.001 0.000 0.245 78 I C 2.332 178.323 176.117 -0.211 0.000 1.100 78 I CA 1.248 62.370 61.300 -0.297 0.000 1.374 78 I CB -0.914 36.613 38.000 -0.788 0.000 1.057 78 I HN 0.291 nan 8.210 nan 0.000 0.413 79 Q N 1.308 121.028 119.800 -0.133 0.000 2.084 79 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 79 Q C 2.387 178.348 176.000 -0.065 0.000 0.978 79 Q CA 1.739 57.496 55.803 -0.078 0.000 0.844 79 Q CB -0.357 28.364 28.738 -0.028 0.000 0.898 79 Q HN 0.367 nan 8.270 nan 0.000 0.426 80 R N -0.605 119.863 120.500 -0.053 0.000 2.081 80 R HA -0.109 4.231 4.340 0.001 0.000 0.235 80 R C 2.156 178.436 176.300 -0.034 0.000 1.131 80 R CA 1.503 57.583 56.100 -0.033 0.000 0.960 80 R CB -0.340 29.948 30.300 -0.020 0.000 0.856 80 R HN 0.370 nan 8.270 nan 0.000 0.436 81 L N 0.507 121.701 121.223 -0.048 0.000 2.093 81 L HA -0.171 4.170 4.340 0.001 0.000 0.208 81 L C 2.408 179.202 176.870 -0.126 0.000 1.085 81 L CA 1.009 55.798 54.840 -0.085 0.000 0.755 81 L CB -0.309 41.685 42.059 -0.108 0.000 0.904 81 L HN 0.279 nan 8.230 nan 0.000 0.435 82 L N -0.609 120.533 121.223 -0.134 0.000 2.056 82 L HA -0.206 4.135 4.340 0.001 0.000 0.207 82 L C 2.217 179.037 176.870 -0.082 0.000 1.078 82 L CA 1.029 55.793 54.840 -0.127 0.000 0.749 82 L CB -0.556 41.430 42.059 -0.121 0.000 0.901 82 L HN 0.254 nan 8.230 nan 0.000 0.433 83 D N -0.184 120.179 120.400 -0.061 0.000 2.144 83 D HA -0.201 4.439 4.640 0.001 0.000 0.199 83 D C 2.112 178.391 176.300 -0.035 0.000 0.984 83 D CA 1.160 55.136 54.000 -0.039 0.000 0.834 83 D CB -0.107 40.677 40.800 -0.027 0.000 0.955 83 D HN 0.418 nan 8.370 nan 0.000 0.465 84 Q N -0.708 119.068 119.800 -0.040 0.000 2.444 84 Q HA 0.182 4.523 4.340 0.001 0.000 0.206 84 Q C 1.191 177.164 176.000 -0.045 0.000 0.948 84 Q CA 0.506 56.291 55.803 -0.031 0.000 0.946 84 Q CB 0.515 29.242 28.738 -0.019 0.000 1.027 84 Q HN 0.311 nan 8.270 nan 0.000 0.513 85 G N 0.904 109.665 108.800 -0.065 0.000 2.168 85 G HA2 -0.298 3.662 3.960 0.001 0.000 0.263 85 G HA3 -0.298 3.662 3.960 0.001 0.000 0.263 85 G C 0.722 175.570 174.900 -0.087 0.000 0.977 85 G CA 0.498 45.557 45.100 -0.069 0.000 0.659 85 G HN 0.426 nan 8.290 nan 0.000 0.533 86 I N -0.434 120.065 120.570 -0.118 0.000 2.617 86 I HA 0.189 4.360 4.170 0.001 0.000 0.256 86 I C 1.313 177.326 176.117 -0.173 0.000 1.167 86 I CA 0.843 62.051 61.300 -0.152 0.000 1.469 86 I CB -0.035 37.795 38.000 -0.283 0.000 1.098 86 I HN 0.120 nan 8.210 nan 0.000 0.436 87 L N 1.374 122.445 121.223 -0.252 0.000 2.346 87 L HA 0.546 4.886 4.340 0.001 0.000 0.274 87 L C -0.721 175.995 176.870 -0.256 0.000 1.007 87 L CA -0.743 53.870 54.840 -0.379 0.000 0.818 87 L CB 2.244 44.008 42.059 -0.491 0.000 1.284 87 L HN -0.160 nan 8.230 nan 0.000 0.424 88 V N 0.768 120.531 119.914 -0.251 0.000 3.049 88 V HA 0.672 4.793 4.120 0.001 0.000 0.309 88 V C -2.808 173.171 176.094 -0.191 0.000 1.148 88 V CA -2.444 59.751 62.300 -0.175 0.000 0.990 88 V CB 1.831 33.584 31.823 -0.116 0.000 1.039 88 V HN 0.475 nan 8.190 nan 0.000 0.430 89 P HA 0.570 nan 4.420 nan 0.000 0.272 89 P C -0.470 176.763 177.300 -0.111 0.000 1.230 89 P CA -0.029 62.994 63.100 -0.129 0.000 0.788 89 P CB 0.575 32.226 31.700 -0.081 0.000 0.949 90 C N -0.066 119.171 119.300 -0.105 0.000 3.231 90 C HA 0.614 5.075 4.460 0.001 0.000 0.343 90 C C -1.877 173.081 174.990 -0.054 0.000 1.349 90 C CA -0.558 58.418 59.018 -0.071 0.000 1.209 90 C CB 0.880 28.578 27.740 -0.070 0.000 1.475 90 C HN 0.608 nan 8.230 nan 0.000 0.460 91 Q N 1.457 121.242 119.800 -0.025 0.000 2.290 91 Q HA 0.684 5.024 4.340 0.001 0.000 0.269 91 Q C -0.968 175.041 176.000 0.015 0.000 1.016 91 Q CA 0.203 56.000 55.803 -0.010 0.000 0.754 91 Q CB 1.825 30.558 28.738 -0.009 0.000 1.247 91 Q HN 1.109 nan 8.270 nan 0.000 0.451 92 S N 3.171 118.891 115.700 0.034 0.000 2.546 92 S HA 0.573 5.043 4.470 0.001 0.000 0.274 92 S C -2.272 172.377 174.600 0.082 0.000 1.121 92 S CA -1.340 56.912 58.200 0.087 0.000 0.887 92 S CB 1.424 64.704 63.200 0.135 0.000 1.094 92 S HN 0.610 nan 8.310 nan 0.000 0.474 93 P HA 0.104 nan 4.420 nan 0.000 0.233 93 P C -0.448 176.773 177.300 -0.131 0.000 1.167 93 P CA 0.396 63.453 63.100 -0.071 0.000 0.770 93 P CB -0.021 31.588 31.700 -0.152 0.000 0.837 94 W N 1.003 122.291 121.300 -0.020 0.000 2.449 94 W HA 0.515 5.176 4.660 0.000 0.000 0.331 94 W C 0.240 176.766 176.519 0.012 0.000 1.119 94 W CA -0.163 57.172 57.345 -0.016 0.000 1.240 94 W CB 0.718 30.149 29.460 -0.049 0.000 1.251 94 W HN -0.165 nan 8.180 nan 0.000 0.576 95 N N 0.554 119.419 118.700 0.275 0.000 2.554 95 N HA 0.449 5.189 4.740 0.001 0.000 0.271 95 N C -1.441 174.192 175.510 0.206 0.000 1.081 95 N CA -0.402 52.774 53.050 0.210 0.000 0.994 95 N CB 1.247 39.810 38.487 0.126 0.000 1.641 95 N HN 0.320 nan 8.380 nan 0.000 0.511 96 T N 0.295 114.992 114.554 0.237 0.000 2.907 96 T HA 0.693 5.043 4.350 0.001 0.000 0.292 96 T C -2.956 171.832 174.700 0.147 0.000 1.043 96 T CA -1.997 60.219 62.100 0.193 0.000 1.003 96 T CB 1.945 70.949 68.868 0.227 0.000 1.084 96 T HN 0.158 nan 8.240 nan 0.000 0.483 97 P HA 0.407 nan 4.420 nan 0.000 0.275 97 P C -1.001 176.265 177.300 -0.058 0.000 1.227 97 P CA -0.704 62.301 63.100 -0.158 0.000 0.781 97 P CB 0.411 31.810 31.700 -0.502 0.000 0.906 98 L N 3.801 124.987 121.223 -0.062 0.000 2.322 98 L HA 0.437 4.777 4.340 0.001 0.000 0.279 98 L C -0.907 176.004 176.870 0.069 0.000 1.036 98 L CA -0.316 54.520 54.840 -0.006 0.000 0.807 98 L CB 0.765 42.847 42.059 0.039 0.000 1.226 98 L HN 0.166 nan 8.230 nan 0.000 0.433 99 L N 5.727 127.021 121.223 0.120 0.000 2.346 99 L HA 0.615 4.956 4.340 0.001 0.000 0.274 99 L C -2.267 174.713 176.870 0.184 0.000 1.007 99 L CA -1.447 53.515 54.840 0.203 0.000 0.818 99 L CB 1.528 43.711 42.059 0.205 0.000 1.284 99 L HN 0.453 nan 8.230 nan 0.000 0.424 100 P HA 0.288 nan 4.420 nan 0.000 0.284 100 P C -1.105 176.360 177.300 0.273 0.000 1.432 100 P CA -0.317 62.982 63.100 0.332 0.000 0.929 100 P CB 0.875 32.787 31.700 0.354 0.000 1.158 101 V N 5.190 125.202 119.914 0.164 0.000 2.370 101 V HA 0.326 4.447 4.120 0.001 0.000 0.283 101 V C 0.672 176.647 176.094 -0.197 0.000 1.023 101 V CA -0.521 61.774 62.300 -0.008 0.000 0.857 101 V CB 1.194 33.012 31.823 -0.009 0.000 0.985 101 V HN 0.443 nan 8.190 nan 0.000 0.443 102 K N 4.382 124.579 120.400 -0.339 0.000 2.210 102 K HA 0.728 5.049 4.320 0.001 0.000 0.236 102 K C -0.349 176.114 176.600 -0.227 0.000 1.016 102 K CA -1.015 54.990 56.287 -0.471 0.000 0.913 102 K CB 1.759 33.883 32.500 -0.627 0.000 1.141 102 K HN 0.217 nan 8.250 nan 0.000 0.462 103 K N -0.220 120.070 120.400 -0.183 0.000 2.509 103 K HA 0.192 4.512 4.320 0.001 0.000 0.205 103 K C -0.922 175.629 176.600 -0.083 0.000 1.336 103 K CA 0.076 56.299 56.287 -0.107 0.000 0.912 103 K CB -1.498 30.954 32.500 -0.080 0.000 1.568 103 K HN 0.418 nan 8.250 nan 0.000 0.475 104 P HA -0.054 nan 4.420 nan 0.000 0.202 104 P C 1.057 178.328 177.300 -0.048 0.000 1.171 104 P CA 1.859 64.930 63.100 -0.048 0.000 0.925 104 P CB -0.070 31.610 31.700 -0.034 0.000 0.760 105 G N -4.283 104.488 108.800 -0.049 0.000 2.414 105 G HA2 0.135 4.095 3.960 0.001 0.000 0.198 105 G HA3 0.135 4.095 3.960 0.001 0.000 0.198 105 G C 0.830 175.705 174.900 -0.042 0.000 1.399 105 G CA 0.971 46.048 45.100 -0.037 0.000 0.618 105 G HN 0.447 nan 8.290 nan 0.000 1.054 106 T N -0.191 114.336 114.554 -0.045 0.000 3.824 106 T HA 0.219 4.570 4.350 0.001 0.000 0.308 106 T C -0.696 174.009 174.700 0.008 0.000 0.879 106 T CA -0.155 61.931 62.100 -0.023 0.000 0.882 106 T CB -0.357 68.542 68.868 0.052 0.000 1.185 106 T HN 0.154 nan 8.240 nan 0.000 0.730 107 N N 1.705 120.388 118.700 -0.029 0.000 2.518 107 N HA 0.532 5.272 4.740 0.001 0.000 0.284 107 N C -1.164 174.329 175.510 -0.028 0.000 1.230 107 N CA -0.235 52.840 53.050 0.042 0.000 0.941 107 N CB 0.638 39.157 38.487 0.052 0.000 1.219 107 N HN 0.149 nan 8.380 nan 0.000 0.560 108 D N 0.170 120.630 120.400 0.100 0.000 4.028 108 D HA -0.222 4.418 4.640 0.001 0.000 0.233 108 D C -1.122 175.199 176.300 0.036 0.000 1.080 108 D CA 0.801 54.864 54.000 0.105 0.000 1.181 108 D CB -0.415 40.412 40.800 0.044 0.000 0.815 108 D HN 0.329 nan 8.370 nan 0.000 0.401 109 Y N 2.285 122.631 120.300 0.077 0.000 2.496 109 Y HA 0.642 5.193 4.550 0.001 0.000 0.325 109 Y C 1.094 176.920 175.900 -0.122 0.000 1.271 109 Y CA -0.247 57.864 58.100 0.018 0.000 1.368 109 Y CB 1.088 39.581 38.460 0.055 0.000 1.415 109 Y HN 0.397 nan 8.280 nan 0.000 0.527 110 R N -0.605 119.883 120.500 -0.020 0.000 2.907 110 R HA 0.348 4.688 4.340 0.001 0.000 0.246 110 R C -3.612 172.619 176.300 -0.116 0.000 1.082 110 R CA -1.959 53.931 56.100 -0.350 0.000 1.003 110 R CB 0.764 30.875 30.300 -0.315 0.000 1.261 110 R HN 0.215 nan 8.270 nan 0.000 0.474 111 P HA 0.120 nan 4.420 nan 0.000 0.267 111 P C -0.815 176.474 177.300 -0.018 0.000 1.205 111 P CA -0.415 62.665 63.100 -0.033 0.000 0.765 111 P CB 0.984 32.651 31.700 -0.054 0.000 0.828 112 V N 4.281 124.195 119.914 0.001 0.000 2.447 112 V HA 0.274 4.394 4.120 0.001 0.000 0.292 112 V C 0.011 176.113 176.094 0.013 0.000 1.021 112 V CA -0.531 61.772 62.300 0.004 0.000 0.850 112 V CB 1.416 33.250 31.823 0.020 0.000 1.005 112 V HN 0.485 nan 8.190 nan 0.000 0.426 113 Q N 2.770 122.571 119.800 0.001 0.000 2.243 113 Q HA 0.308 4.648 4.340 0.001 0.000 0.252 113 Q C -0.690 175.357 176.000 0.078 0.000 0.909 113 Q CA -0.563 55.256 55.803 0.027 0.000 0.922 113 Q CB 1.401 30.165 28.738 0.045 0.000 1.215 113 Q HN 0.758 nan 8.270 nan 0.000 0.427 114 D N 4.746 125.211 120.400 0.108 0.000 2.441 114 D HA 0.119 4.759 4.640 0.001 0.000 0.221 114 D C -0.068 176.324 176.300 0.153 0.000 1.156 114 D CA -0.010 54.069 54.000 0.130 0.000 0.896 114 D CB 0.357 41.253 40.800 0.161 0.000 1.028 114 D HN 0.644 nan 8.370 nan 0.000 0.509 115 L N 3.521 124.842 121.223 0.162 0.000 2.653 115 L HA 0.226 4.566 4.340 0.001 0.000 0.232 115 L C 2.187 179.172 176.870 0.191 0.000 1.169 115 L CA -0.196 54.769 54.840 0.208 0.000 0.951 115 L CB 0.079 42.298 42.059 0.268 0.000 1.181 115 L HN 0.225 nan 8.230 nan 0.000 0.460 116 R N 0.093 120.685 120.500 0.153 0.000 2.091 116 R HA -0.160 4.180 4.340 0.001 0.000 0.238 116 R C 1.792 178.177 176.300 0.142 0.000 1.136 116 R CA 1.162 57.342 56.100 0.132 0.000 0.959 116 R CB -0.024 30.340 30.300 0.107 0.000 0.856 116 R HN 0.302 nan 8.270 nan 0.000 0.437 117 E N 0.187 120.480 120.200 0.155 0.000 2.204 117 E HA -0.103 4.247 4.350 0.001 0.000 0.194 117 E C 2.049 178.774 176.600 0.209 0.000 0.989 117 E CA 0.778 57.277 56.400 0.165 0.000 0.824 117 E CB 0.035 29.833 29.700 0.162 0.000 0.756 117 E HN 0.156 nan 8.360 nan 0.000 0.477 118 V N 2.031 122.070 119.914 0.208 0.000 2.407 118 V HA -0.182 3.938 4.120 0.001 0.000 0.245 118 V C 1.922 178.110 176.094 0.157 0.000 1.041 118 V CA 1.241 63.634 62.300 0.155 0.000 1.040 118 V CB -0.416 31.422 31.823 0.025 0.000 0.671 118 V HN 0.186 nan 8.190 nan 0.000 0.455 119 N N 0.769 119.595 118.700 0.210 0.000 2.094 119 N HA -0.201 4.540 4.740 0.001 0.000 0.191 119 N C 1.759 177.356 175.510 0.145 0.000 1.023 119 N CA 1.455 54.631 53.050 0.211 0.000 0.857 119 N CB -0.330 38.251 38.487 0.157 0.000 1.013 119 N HN 0.512 nan 8.380 nan 0.000 0.426 120 K N 0.438 120.916 120.400 0.130 0.000 2.280 120 K HA -0.011 4.309 4.320 0.001 0.000 0.202 120 K C 1.593 178.263 176.600 0.118 0.000 1.047 120 K CA 0.860 57.212 56.287 0.107 0.000 0.942 120 K CB 0.039 32.599 32.500 0.101 0.000 0.739 120 K HN 0.182 nan 8.250 nan 0.000 0.457 121 R N 0.259 120.850 120.500 0.153 0.000 2.334 121 R HA 0.135 4.476 4.340 0.001 0.000 0.216 121 R C -0.263 176.117 176.300 0.133 0.000 0.905 121 R CA -0.118 56.084 56.100 0.171 0.000 1.064 121 R CB 0.710 31.190 30.300 0.300 0.000 1.046 121 R HN -0.099 nan 8.270 nan 0.000 0.508 122 V N 1.707 121.693 119.914 0.120 0.000 2.481 122 V HA 0.073 4.194 4.120 0.001 0.000 0.286 122 V C 0.179 176.334 176.094 0.103 0.000 1.042 122 V CA -0.814 61.558 62.300 0.120 0.000 0.928 122 V CB 1.633 33.603 31.823 0.246 0.000 0.986 122 V HN 0.086 nan 8.190 nan 0.000 0.462 123 E N 3.583 123.835 120.200 0.085 0.000 2.414 123 E HA 0.019 4.369 4.350 0.001 0.000 0.263 123 E C -0.265 176.366 176.600 0.053 0.000 1.000 123 E CA 0.037 56.475 56.400 0.063 0.000 0.914 123 E CB 0.349 30.081 29.700 0.054 0.000 0.948 123 E HN 0.601 nan 8.360 nan 0.000 0.444 124 D N 3.220 123.641 120.400 0.035 0.000 2.362 124 D HA 0.218 4.858 4.640 0.001 0.000 0.242 124 D C 0.362 176.674 176.300 0.019 0.000 1.132 124 D CA 0.123 54.132 54.000 0.014 0.000 0.907 124 D CB 0.517 41.326 40.800 0.014 0.000 1.195 124 D HN 0.480 nan 8.370 nan 0.000 0.429 125 I N -1.803 118.767 120.570 0.001 0.000 2.957 125 I HA 0.388 4.559 4.170 0.001 0.000 0.310 125 I C -0.202 175.939 176.117 0.039 0.000 1.063 125 I CA -1.145 60.169 61.300 0.024 0.000 1.033 125 I CB 1.939 39.941 38.000 0.003 0.000 1.230 125 I HN 0.131 nan 8.210 nan 0.000 0.447 126 H N 3.846 122.902 119.070 -0.025 0.000 2.803 126 H HA 0.361 4.917 4.556 0.001 0.000 0.330 126 H C -2.396 172.914 175.328 -0.030 0.000 1.057 126 H CA -1.397 54.637 56.048 -0.023 0.000 1.458 126 H CB 0.800 30.552 29.762 -0.017 0.000 1.470 126 H HN 0.356 nan 8.280 nan 0.000 0.560 127 P HA 0.076 nan 4.420 nan 0.000 0.274 127 P C 0.168 177.243 177.300 -0.374 0.000 1.291 127 P CA -0.096 62.793 63.100 -0.352 0.000 0.815 127 P CB 0.648 32.176 31.700 -0.286 0.000 0.897 128 T N -1.200 113.257 114.554 -0.162 0.000 3.060 128 T HA 0.097 4.448 4.350 0.001 0.000 0.249 128 T C 0.603 175.288 174.700 -0.024 0.000 1.079 128 T CA -0.030 62.036 62.100 -0.057 0.000 1.013 128 T CB -0.177 68.695 68.868 0.006 0.000 0.975 128 T HN 0.013 nan 8.240 nan 0.000 0.518 129 V N 5.340 125.232 119.914 -0.037 0.000 2.446 129 V HA 0.270 4.390 4.120 0.001 0.000 0.276 129 V C -1.561 174.574 176.094 0.069 0.000 1.030 129 V CA -1.829 60.472 62.300 0.002 0.000 1.033 129 V CB 0.165 31.932 31.823 -0.093 0.000 0.993 129 V HN 0.436 nan 8.190 nan 0.000 0.477 130 P HA 0.164 nan 4.420 nan 0.000 0.272 130 P C -0.614 176.827 177.300 0.235 0.000 1.223 130 P CA -0.509 62.683 63.100 0.153 0.000 0.784 130 P CB 0.612 32.399 31.700 0.145 0.000 0.923 131 N N 1.828 120.625 118.700 0.162 0.000 2.508 131 N HA 0.106 4.847 4.740 0.001 0.000 0.264 131 N C -2.030 173.526 175.510 0.076 0.000 1.216 131 N CA -1.473 51.666 53.050 0.147 0.000 0.943 131 N CB -0.718 37.831 38.487 0.104 0.000 1.113 131 N HN 0.156 nan 8.380 nan 0.000 0.447 132 P HA -0.214 nan 4.420 nan 0.000 0.216 132 P C 0.870 178.151 177.300 -0.033 0.000 1.154 132 P CA 1.206 64.191 63.100 -0.192 0.000 0.865 132 P CB -0.140 31.382 31.700 -0.296 0.000 0.789 133 Y N 0.763 121.048 120.300 -0.025 0.000 2.097 133 Y HA -0.256 4.295 4.550 0.001 0.000 0.282 133 Y C 2.039 177.908 175.900 -0.052 0.000 1.152 133 Y CA 1.789 59.872 58.100 -0.029 0.000 1.136 133 Y CB -0.897 37.574 38.460 0.018 0.000 0.975 133 Y HN -0.089 nan 8.280 nan 0.000 0.498 134 N N 0.158 118.992 118.700 0.224 0.000 2.188 134 N HA -0.164 4.577 4.740 0.001 0.000 0.184 134 N C 1.877 177.412 175.510 0.041 0.000 1.018 134 N CA 1.333 54.470 53.050 0.145 0.000 0.858 134 N CB -0.711 37.859 38.487 0.138 0.000 0.989 134 N HN 0.400 nan 8.380 nan 0.000 0.426 135 L N 1.156 122.400 121.223 0.035 0.000 2.046 135 L HA -0.055 4.285 4.340 0.001 0.000 0.208 135 L C 1.822 178.681 176.870 -0.018 0.000 1.077 135 L CA 1.313 56.178 54.840 0.041 0.000 0.747 135 L CB -0.529 41.583 42.059 0.088 0.000 0.896 135 L HN 0.081 nan 8.230 nan 0.000 0.432 136 L N -0.294 120.859 121.223 -0.117 0.000 2.275 136 L HA -0.093 4.247 4.340 0.001 0.000 0.215 136 L C 2.677 179.433 176.870 -0.190 0.000 1.119 136 L CA 1.711 56.435 54.840 -0.195 0.000 0.790 136 L CB -1.694 40.117 42.059 -0.412 0.000 0.919 136 L HN 0.611 nan 8.230 nan 0.000 0.443 137 S N -0.826 114.773 115.700 -0.168 0.000 2.474 137 S HA -0.065 4.406 4.470 0.001 0.000 0.235 137 S C 1.694 176.257 174.600 -0.062 0.000 0.997 137 S CA 0.727 58.856 58.200 -0.118 0.000 0.949 137 S CB -0.629 62.536 63.200 -0.057 0.000 0.766 137 S HN 0.405 nan 8.310 nan 0.000 0.517 138 G N 0.813 109.586 108.800 -0.046 0.000 3.379 138 G HA2 0.440 4.400 3.960 0.001 0.000 0.253 138 G HA3 0.440 4.400 3.960 0.001 0.000 0.253 138 G C -0.113 174.763 174.900 -0.041 0.000 1.262 138 G CA -0.391 44.692 45.100 -0.029 0.000 0.959 138 G HN 0.495 nan 8.290 nan 0.000 0.524 139 L N 1.298 122.494 121.223 -0.044 0.000 2.318 139 L HA 0.347 4.687 4.340 0.001 0.000 0.277 139 L C -2.305 174.570 176.870 0.007 0.000 1.008 139 L CA -1.880 52.948 54.840 -0.019 0.000 0.846 139 L CB 2.547 44.599 42.059 -0.012 0.000 1.220 139 L HN -0.078 nan 8.230 nan 0.000 0.423 140 P HA 0.190 nan 4.420 nan 0.000 0.271 140 P C -2.140 175.228 177.300 0.113 0.000 1.216 140 P CA -1.203 61.934 63.100 0.062 0.000 0.776 140 P CB 0.462 32.212 31.700 0.083 0.000 0.881 141 P HA -0.158 nan 4.420 nan 0.000 0.222 141 P C 1.225 178.568 177.300 0.072 0.000 1.147 141 P CA 1.275 64.416 63.100 0.068 0.000 0.790 141 P CB -0.141 31.583 31.700 0.039 0.000 0.780 142 S N -2.373 113.391 115.700 0.107 0.000 2.423 142 S HA -0.124 4.347 4.470 0.001 0.000 0.231 142 S C 0.698 175.310 174.600 0.021 0.000 1.014 142 S CA 0.727 58.973 58.200 0.076 0.000 0.965 142 S CB -1.201 62.068 63.200 0.115 0.000 0.785 142 S HN 0.239 nan 8.310 nan 0.000 0.495 143 H N 1.676 120.754 119.070 0.013 0.000 2.787 143 H HA 0.522 5.078 4.556 0.001 0.000 0.275 143 H C 0.628 175.888 175.328 -0.115 0.000 1.183 143 H CA -0.388 55.658 56.048 -0.002 0.000 1.290 143 H CB 0.417 30.198 29.762 0.033 0.000 1.438 143 H HN 0.230 nan 8.280 nan 0.000 0.487 144 Q N 1.336 121.025 119.800 -0.185 0.000 3.028 144 Q HA 0.127 4.467 4.340 0.001 0.000 0.204 144 Q C -0.118 175.435 176.000 -0.745 0.000 1.155 144 Q CA -0.690 54.739 55.803 -0.623 0.000 0.447 144 Q CB 0.295 28.725 28.738 -0.512 0.000 5.412 144 Q HN 0.758 nan 8.270 nan 0.000 0.322 145 W N 0.791 121.710 121.300 -0.635 0.000 3.611 145 W HA -0.235 4.425 4.660 0.001 0.000 0.433 145 W C -0.890 175.395 176.519 -0.389 0.000 1.833 145 W CA 0.358 57.468 57.345 -0.392 0.000 0.553 145 W CB -1.843 27.498 29.460 -0.198 0.000 2.865 145 W HN 0.251 nan 8.180 nan 0.000 0.590 146 Y N 0.743 121.093 120.300 0.083 0.000 2.419 146 Y HA 0.727 5.278 4.550 0.001 0.000 0.328 146 Y C 0.934 176.833 175.900 -0.002 0.000 1.162 146 Y CA -1.081 57.027 58.100 0.013 0.000 1.174 146 Y CB 1.664 40.089 38.460 -0.059 0.000 1.228 146 Y HN -0.041 nan 8.280 nan 0.000 0.473 147 T N 2.245 116.867 114.554 0.113 0.000 2.881 147 T HA 0.500 4.851 4.350 0.001 0.000 0.291 147 T C -1.196 173.469 174.700 -0.057 0.000 0.990 147 T CA -0.630 61.470 62.100 0.001 0.000 0.976 147 T CB 1.048 69.885 68.868 -0.052 0.000 0.970 147 T HN 0.339 nan 8.240 nan 0.000 0.438 148 V N 5.416 125.301 119.914 -0.049 0.000 2.495 148 V HA 0.633 4.753 4.120 0.001 0.000 0.298 148 V C -0.560 175.533 176.094 -0.002 0.000 1.031 148 V CA -0.716 61.552 62.300 -0.053 0.000 0.871 148 V CB 1.547 33.373 31.823 0.004 0.000 0.988 148 V HN 0.704 nan 8.190 nan 0.000 0.432 149 L N 4.818 126.042 121.223 0.001 0.000 2.401 149 L HA 0.689 5.029 4.340 0.001 0.000 0.266 149 L C -1.084 175.812 176.870 0.043 0.000 0.991 149 L CA -0.669 54.186 54.840 0.026 0.000 0.818 149 L CB 2.536 44.569 42.059 -0.044 0.000 1.321 149 L HN 0.716 nan 8.230 nan 0.000 0.413 150 D N 3.044 123.474 120.400 0.051 0.000 2.505 150 D HA 0.403 5.043 4.640 0.001 0.000 0.249 150 D C -0.830 175.470 176.300 0.000 0.000 1.082 150 D CA -0.551 53.462 54.000 0.021 0.000 0.839 150 D CB 2.379 43.185 40.800 0.011 0.000 1.317 150 D HN 0.306 nan 8.370 nan 0.000 0.497 151 L N 1.220 122.418 121.223 -0.041 0.000 2.319 151 L HA 0.250 4.590 4.340 0.001 0.000 0.280 151 L C 0.574 177.387 176.870 -0.095 0.000 1.099 151 L CA -0.703 54.114 54.840 -0.038 0.000 0.828 151 L CB 0.647 42.697 42.059 -0.015 0.000 1.150 151 L HN 0.247 nan 8.230 nan 0.000 0.442 152 K N 2.912 123.290 120.400 -0.037 0.000 2.249 152 K HA 0.087 4.408 4.320 0.001 0.000 0.280 152 K C -0.057 176.482 176.600 -0.102 0.000 1.033 152 K CA -0.067 56.180 56.287 -0.067 0.000 0.946 152 K CB 0.462 32.967 32.500 0.009 0.000 1.005 152 K HN 0.519 nan 8.250 nan 0.000 0.469 153 D N 2.939 123.213 120.400 -0.210 0.000 2.686 153 D HA -0.251 4.390 4.640 0.001 0.000 0.235 153 D C 0.587 176.734 176.300 -0.254 0.000 1.160 153 D CA 0.949 54.779 54.000 -0.284 0.000 0.645 153 D CB -1.072 39.715 40.800 -0.021 0.000 1.039 153 D HN 0.634 nan 8.370 nan 0.000 0.423 154 A N 0.049 122.606 122.820 -0.438 0.000 1.859 154 A HA -0.235 4.085 4.320 0.001 0.000 0.217 154 A C 1.905 179.350 177.584 -0.231 0.000 1.198 154 A CA 1.517 53.246 52.037 -0.512 0.000 0.629 154 A CB -0.558 17.703 19.000 -1.232 0.000 0.830 154 A HN 0.280 nan 8.150 nan 0.000 0.446 155 F N -0.778 118.909 119.950 -0.439 0.000 2.120 155 F HA -0.142 4.385 4.527 0.000 0.000 0.300 155 F C 2.072 177.948 175.800 0.126 0.000 1.095 155 F CA 0.407 58.324 58.000 -0.138 0.000 1.249 155 F CB -1.537 37.317 39.000 -0.244 0.000 0.995 155 F HN 0.213 nan 8.300 nan 0.000 0.480 156 F N -0.607 119.425 119.950 0.137 0.000 2.408 156 F HA -0.151 4.376 4.527 0.001 0.000 0.300 156 F C 2.424 178.292 175.800 0.113 0.000 1.090 156 F CA -0.065 57.998 58.000 0.104 0.000 1.427 156 F CB -1.818 37.225 39.000 0.072 0.000 1.070 156 F HN 0.027 nan 8.300 nan 0.000 0.549 157 C N -0.223 119.274 119.300 0.328 0.000 2.468 157 C HA 0.062 4.522 4.460 0.001 0.000 0.277 157 C C 1.412 176.511 174.990 0.181 0.000 1.400 157 C CA -0.179 58.966 59.018 0.213 0.000 1.770 157 C CB -1.272 26.599 27.740 0.219 0.000 1.905 157 C HN 0.018 nan 8.230 nan 0.000 0.519 158 L N 1.925 123.310 121.223 0.270 0.000 2.260 158 L HA 0.319 4.659 4.340 0.001 0.000 0.289 158 L C 0.297 177.255 176.870 0.146 0.000 1.057 158 L CA -0.108 54.852 54.840 0.200 0.000 0.811 158 L CB 0.399 42.607 42.059 0.249 0.000 1.184 158 L HN 0.254 nan 8.230 nan 0.000 0.429 159 R N 3.107 123.665 120.500 0.096 0.000 2.641 159 R HA 0.442 4.782 4.340 0.001 0.000 0.269 159 R C -0.629 175.722 176.300 0.084 0.000 1.074 159 R CA -0.385 55.760 56.100 0.076 0.000 1.133 159 R CB 0.762 31.089 30.300 0.044 0.000 1.029 159 R HN 0.498 nan 8.270 nan 0.000 0.488 160 L N 1.921 123.192 121.223 0.081 0.000 2.307 160 L HA 0.257 4.597 4.340 0.001 0.000 0.284 160 L C 0.116 177.051 176.870 0.108 0.000 1.023 160 L CA -0.803 54.098 54.840 0.102 0.000 0.810 160 L CB 1.385 43.509 42.059 0.108 0.000 1.231 160 L HN 0.628 nan 8.230 nan 0.000 0.423 161 H N 5.068 124.166 119.070 0.046 0.000 2.897 161 H HA 0.022 4.578 4.556 0.001 0.000 0.347 161 H C -1.780 173.567 175.328 0.032 0.000 1.068 161 H CA -0.528 55.541 56.048 0.034 0.000 1.426 161 H CB 1.148 30.927 29.762 0.029 0.000 1.410 161 H HN 0.322 nan 8.280 nan 0.000 0.597 162 P HA -0.181 nan 4.420 nan 0.000 0.217 162 P C 1.062 178.435 177.300 0.122 0.000 1.148 162 P CA 1.881 64.961 63.100 -0.034 0.000 0.834 162 P CB 0.221 31.840 31.700 -0.136 0.000 0.783 163 T N -1.916 112.856 114.554 0.364 0.000 2.915 163 T HA -0.045 4.306 4.350 0.001 0.000 0.269 163 T C 1.698 176.456 174.700 0.096 0.000 1.071 163 T CA 1.430 63.665 62.100 0.224 0.000 1.132 163 T CB -0.463 68.521 68.868 0.194 0.000 0.878 163 T HN 0.119 nan 8.240 nan 0.000 0.479 164 S N 0.789 116.553 115.700 0.107 0.000 2.517 164 S HA 0.088 4.559 4.470 0.001 0.000 0.214 164 S C 1.962 176.568 174.600 0.010 0.000 0.991 164 S CA -0.105 58.097 58.200 0.003 0.000 0.906 164 S CB 0.047 63.276 63.200 0.049 0.000 0.789 164 S HN 0.498 nan 8.310 nan 0.000 0.513 165 Q N 1.264 121.116 119.800 0.086 0.000 2.096 165 Q HA -0.081 4.259 4.340 0.001 0.000 0.204 165 Q C -0.852 175.189 176.000 0.069 0.000 0.982 165 Q CA 1.480 57.362 55.803 0.133 0.000 0.850 165 Q CB -1.206 27.587 28.738 0.093 0.000 0.901 165 Q HN 0.411 nan 8.270 nan 0.000 0.422 166 P HA -0.170 nan 4.420 nan 0.000 0.221 166 P C 1.128 178.336 177.300 -0.154 0.000 1.145 166 P CA 0.804 63.899 63.100 -0.008 0.000 0.795 166 P CB 0.000 31.735 31.700 0.059 0.000 0.775 167 L N -1.391 119.509 121.223 -0.538 0.000 2.079 167 L HA -0.097 4.244 4.340 0.001 0.000 0.210 167 L C 1.297 177.648 176.870 -0.865 0.000 1.081 167 L CA 1.909 56.004 54.840 -1.241 0.000 0.752 167 L CB -1.156 39.938 42.059 -1.609 0.000 0.896 167 L HN -0.113 nan 8.230 nan 0.000 0.433 168 F N 0.057 119.942 119.950 -0.109 0.000 2.660 168 F HA 0.472 4.999 4.527 0.000 0.000 0.297 168 F C 1.240 177.228 175.800 0.314 0.000 1.132 168 F CA -0.207 57.869 58.000 0.128 0.000 1.372 168 F CB -1.208 37.924 39.000 0.220 0.000 1.003 168 F HN 0.029 nan 8.300 nan 0.000 0.524 169 A N 1.050 124.038 122.820 0.280 0.000 2.425 169 A HA 0.528 4.849 4.320 0.001 0.000 0.242 169 A C -0.396 177.368 177.584 0.300 0.000 1.077 169 A CA 0.061 52.201 52.037 0.172 0.000 0.781 169 A CB -0.063 18.976 19.000 0.065 0.000 1.020 169 A HN 0.369 nan 8.150 nan 0.000 0.494 170 F N -1.325 118.688 119.950 0.105 0.000 2.662 170 F HA 0.674 5.201 4.527 0.001 0.000 0.312 170 F C -0.549 175.308 175.800 0.095 0.000 1.113 170 F CA -1.061 57.007 58.000 0.112 0.000 0.951 170 F CB 1.229 40.318 39.000 0.147 0.000 1.344 170 F HN 0.664 nan 8.300 nan 0.000 0.462 171 E N 2.053 122.409 120.200 0.260 0.000 2.301 171 E HA 0.170 4.520 4.350 0.001 0.000 0.275 171 E C -1.857 174.950 176.600 0.344 0.000 1.030 171 E CA -0.656 55.838 56.400 0.158 0.000 0.852 171 E CB 1.351 31.112 29.700 0.102 0.000 1.060 171 E HN 0.763 nan 8.360 nan 0.000 0.401 172 W N 5.856 127.152 121.300 -0.006 0.000 2.830 172 W HA 0.344 5.004 4.660 0.000 0.000 0.335 172 W C -1.387 175.135 176.519 0.004 0.000 1.043 172 W CA -0.746 56.623 57.345 0.040 0.000 1.239 172 W CB 1.402 30.870 29.460 0.014 0.000 1.378 172 W HN 0.510 nan 8.180 nan 0.000 0.456 173 R N 4.189 124.152 120.500 -0.895 0.000 2.480 173 R HA 0.205 4.545 4.340 0.001 0.000 0.306 173 R C -0.582 175.141 176.300 -0.962 0.000 0.958 173 R CA -0.669 55.019 56.100 -0.686 0.000 0.861 173 R CB 2.106 32.171 30.300 -0.392 0.000 1.171 173 R HN 0.516 nan 8.270 nan 0.000 0.445 174 D N 3.481 123.548 120.400 -0.554 0.000 2.175 174 D HA 0.217 4.857 4.640 0.001 0.000 0.248 174 D C -1.621 174.560 176.300 -0.199 0.000 1.047 174 D CA -1.951 51.857 54.000 -0.321 0.000 0.883 174 D CB 1.982 42.750 40.800 -0.054 0.000 1.180 174 D HN 0.026 nan 8.370 nan 0.000 0.438 175 P HA -0.252 nan 4.420 nan 0.000 0.215 175 P C 0.473 177.728 177.300 -0.075 0.000 0.896 175 P CA 1.843 64.887 63.100 -0.093 0.000 1.030 175 P CB 0.365 32.037 31.700 -0.046 0.000 0.731 176 E N -1.925 118.247 120.200 -0.047 0.000 2.046 176 E HA 0.097 4.447 4.350 0.001 0.000 0.199 176 E C 0.886 177.463 176.600 -0.038 0.000 0.948 176 E CA 0.330 56.707 56.400 -0.037 0.000 0.876 176 E CB -0.751 28.936 29.700 -0.021 0.000 0.901 176 E HN 0.043 nan 8.360 nan 0.000 0.479 177 M N 2.068 121.655 119.600 -0.021 0.000 2.429 177 M HA 0.255 4.735 4.480 0.001 0.000 0.334 177 M C -0.399 175.891 176.300 -0.016 0.000 1.560 177 M CA 0.115 55.406 55.300 -0.015 0.000 1.291 177 M CB -0.654 31.946 32.600 -0.000 0.000 1.754 177 M HN 0.164 nan 8.290 nan 0.000 0.456 178 G N 6.041 114.819 108.800 -0.037 0.000 2.379 178 G HA2 0.584 4.544 3.960 0.001 0.000 0.327 178 G HA3 0.584 4.544 3.960 0.001 0.000 0.327 178 G C 0.071 174.963 174.900 -0.013 0.000 1.145 178 G CA -0.767 44.302 45.100 -0.051 0.000 0.905 178 G HN 0.795 nan 8.290 nan 0.000 0.466 179 I N 1.081 121.675 120.570 0.040 0.000 3.584 179 I HA -0.120 4.051 4.170 0.001 0.000 0.260 179 I C 2.375 178.499 176.117 0.012 0.000 1.324 179 I CA 0.398 61.727 61.300 0.049 0.000 1.251 179 I CB 0.231 38.297 38.000 0.111 0.000 1.388 179 I HN 0.737 nan 8.210 nan 0.000 0.665 180 S N 1.887 117.588 115.700 0.001 0.000 2.489 180 S HA -0.238 4.232 4.470 0.001 0.000 0.261 180 S C 1.249 175.837 174.600 -0.021 0.000 1.059 180 S CA 1.441 59.632 58.200 -0.015 0.000 1.372 180 S CB -1.098 62.087 63.200 -0.026 0.000 1.253 180 S HN 1.027 nan 8.310 nan 0.000 0.432 181 G N 0.097 108.883 108.800 -0.024 0.000 4.120 181 G HA2 0.281 4.242 3.960 0.001 0.000 0.195 181 G HA3 0.281 4.242 3.960 0.001 0.000 0.195 181 G C -0.285 174.596 174.900 -0.031 0.000 1.420 181 G CA -0.236 44.849 45.100 -0.026 0.000 0.981 181 G HN 0.550 nan 8.290 nan 0.000 0.496 182 Q N 0.125 119.883 119.800 -0.070 0.000 2.257 182 Q HA 0.787 5.127 4.340 0.001 0.000 0.262 182 Q C -1.133 174.709 176.000 -0.263 0.000 0.997 182 Q CA -0.398 55.315 55.803 -0.151 0.000 0.873 182 Q CB 2.586 31.259 28.738 -0.108 0.000 1.312 182 Q HN 0.240 nan 8.270 nan 0.000 0.450 183 L N 0.045 120.936 121.223 -0.554 0.000 2.371 183 L HA 0.720 5.060 4.340 0.001 0.000 0.262 183 L C -0.397 176.005 176.870 -0.780 0.000 1.006 183 L CA -0.652 53.788 54.840 -0.667 0.000 0.818 183 L CB 2.567 44.112 42.059 -0.857 0.000 1.354 183 L HN 0.575 nan 8.230 nan 0.000 0.415 184 T N -0.696 113.547 114.554 -0.518 0.000 2.841 184 T HA 0.545 4.895 4.350 0.001 0.000 0.296 184 T C -1.897 172.597 174.700 -0.343 0.000 1.166 184 T CA -0.392 61.511 62.100 -0.328 0.000 1.007 184 T CB 1.036 69.871 68.868 -0.055 0.000 1.253 184 T HN 0.370 nan 8.240 nan 0.000 0.511 185 W N 1.320 122.669 121.300 0.083 0.000 2.316 185 W HA 0.425 5.086 4.660 0.001 0.000 0.321 185 W C 1.543 178.050 176.519 -0.019 0.000 1.203 185 W CA -0.352 56.995 57.345 0.004 0.000 1.214 185 W CB 0.775 30.220 29.460 -0.025 0.000 1.169 185 W HN 0.757 nan 8.180 nan 0.000 0.561 186 T N -1.417 113.225 114.554 0.148 0.000 3.054 186 T HA 0.334 4.684 4.350 0.001 0.000 0.255 186 T C 0.484 175.238 174.700 0.089 0.000 1.035 186 T CA -0.277 61.870 62.100 0.079 0.000 0.941 186 T CB 0.058 68.933 68.868 0.011 0.000 1.026 186 T HN 0.188 nan 8.240 nan 0.000 0.533 187 R N 0.346 120.924 120.500 0.130 0.000 2.867 187 R HA 0.536 4.877 4.340 0.001 0.000 0.268 187 R C -1.020 175.334 176.300 0.090 0.000 1.014 187 R CA -1.461 54.716 56.100 0.128 0.000 0.946 187 R CB 0.773 31.166 30.300 0.156 0.000 1.208 187 R HN 0.186 nan 8.270 nan 0.000 0.477 188 L N 4.987 126.264 121.223 0.091 0.000 2.584 188 L HA 0.107 4.448 4.340 0.001 0.000 0.272 188 L C -2.036 174.792 176.870 -0.070 0.000 1.195 188 L CA -0.369 54.443 54.840 -0.047 0.000 0.920 188 L CB 0.033 42.108 42.059 0.027 0.000 1.173 188 L HN 0.388 nan 8.230 nan 0.000 0.489 189 P HA 0.173 nan 4.420 nan 0.000 0.283 189 P C -1.276 175.854 177.300 -0.283 0.000 1.271 189 P CA -0.779 62.003 63.100 -0.531 0.000 0.841 189 P CB 0.977 31.992 31.700 -1.140 0.000 1.122 190 Q N -0.054 119.582 119.800 -0.272 0.000 2.373 190 Q HA 0.315 4.656 4.340 0.001 0.000 0.255 190 Q C 1.402 177.343 176.000 -0.099 0.000 0.980 190 Q CA 1.015 56.763 55.803 -0.092 0.000 0.882 190 Q CB 0.113 28.740 28.738 -0.185 0.000 1.249 190 Q HN 0.941 nan 8.270 nan 0.000 0.438 191 G N 1.651 110.448 108.800 -0.004 0.000 2.199 191 G HA2 -0.302 3.658 3.960 0.001 0.000 0.254 191 G HA3 -0.302 3.658 3.960 0.001 0.000 0.254 191 G C -0.254 174.710 174.900 0.107 0.000 0.982 191 G CA 0.143 45.261 45.100 0.030 0.000 0.632 191 G HN 0.508 nan 8.290 nan 0.000 0.529 192 F N 3.039 122.921 119.950 -0.114 0.000 2.420 192 F HA 0.525 5.052 4.527 0.001 0.000 0.352 192 F C 1.778 177.526 175.800 -0.087 0.000 1.108 192 F CA -1.029 56.929 58.000 -0.070 0.000 1.162 192 F CB 0.954 39.837 39.000 -0.195 0.000 1.118 192 F HN 0.234 nan 8.300 nan 0.000 0.510 193 K N 2.650 122.809 120.400 -0.401 0.000 2.160 193 K HA -0.209 4.111 4.320 0.001 0.000 0.206 193 K C 0.434 176.644 176.600 -0.651 0.000 1.047 193 K CA 2.003 58.026 56.287 -0.439 0.000 0.930 193 K CB -0.236 32.106 32.500 -0.262 0.000 0.720 193 K HN 0.483 nan 8.250 nan 0.000 0.450 194 N N 0.327 118.267 118.700 -1.267 0.000 2.280 194 N HA 0.085 4.825 4.740 0.001 0.000 0.192 194 N C 0.807 175.953 175.510 -0.607 0.000 1.109 194 N CA 0.235 52.788 53.050 -0.829 0.000 0.855 194 N CB 0.628 38.697 38.487 -0.698 0.000 0.974 194 N HN 0.186 nan 8.380 nan 0.000 0.482 195 S N 1.626 116.922 115.700 -0.674 0.000 2.359 195 S HA -0.063 4.407 4.470 0.001 0.000 0.224 195 S C -0.647 173.511 174.600 -0.737 0.000 1.035 195 S CA 1.193 58.938 58.200 -0.758 0.000 1.018 195 S CB -0.891 61.572 63.200 -1.228 0.000 0.876 195 S HN 0.298 nan 8.310 nan 0.000 0.448 196 P HA -0.074 nan 4.420 nan 0.000 0.214 196 P C 1.503 178.775 177.300 -0.046 0.000 1.163 196 P CA 1.440 64.495 63.100 -0.076 0.000 0.889 196 P CB -0.277 31.389 31.700 -0.056 0.000 0.790 197 T N -0.346 114.134 114.554 -0.122 0.000 2.708 197 T HA -0.090 4.261 4.350 0.001 0.000 0.266 197 T C 1.760 176.436 174.700 -0.041 0.000 1.037 197 T CA 1.117 63.169 62.100 -0.081 0.000 1.146 197 T CB -0.955 67.846 68.868 -0.113 0.000 0.865 197 T HN 0.041 nan 8.240 nan 0.000 0.435 198 L N -0.238 120.946 121.223 -0.065 0.000 2.083 198 L HA -0.014 4.327 4.340 0.001 0.000 0.209 198 L C 2.268 179.146 176.870 0.013 0.000 1.083 198 L CA 1.224 56.053 54.840 -0.018 0.000 0.752 198 L CB -0.542 41.515 42.059 -0.003 0.000 0.899 198 L HN 0.203 nan 8.230 nan 0.000 0.433 199 F N 1.297 121.210 119.950 -0.061 0.000 2.113 199 F HA -0.242 4.285 4.527 0.000 0.000 0.297 199 F C 2.202 178.017 175.800 0.025 0.000 1.103 199 F CA 1.939 59.962 58.000 0.038 0.000 1.248 199 F CB -0.204 38.896 39.000 0.167 0.000 0.999 199 F HN 0.083 nan 8.300 nan 0.000 0.475 200 D N 0.024 120.467 120.400 0.071 0.000 2.116 200 D HA -0.217 4.423 4.640 0.001 0.000 0.193 200 D C 2.066 178.368 176.300 0.004 0.000 0.998 200 D CA 1.935 55.944 54.000 0.014 0.000 0.836 200 D CB -0.131 40.716 40.800 0.078 0.000 0.951 200 D HN 0.493 nan 8.370 nan 0.000 0.449 201 E N -0.289 119.920 120.200 0.015 0.000 2.072 201 E HA -0.132 4.218 4.350 0.001 0.000 0.191 201 E C 2.137 178.724 176.600 -0.021 0.000 0.985 201 E CA 0.863 57.285 56.400 0.036 0.000 0.801 201 E CB -0.150 29.557 29.700 0.011 0.000 0.750 201 E HN 0.341 nan 8.360 nan 0.000 0.452 202 A N 1.258 124.008 122.820 -0.118 0.000 1.902 202 A HA -0.166 4.155 4.320 0.001 0.000 0.217 202 A C 2.163 179.630 177.584 -0.196 0.000 1.181 202 A CA 1.028 52.988 52.037 -0.129 0.000 0.623 202 A CB -0.499 18.423 19.000 -0.131 0.000 0.818 202 A HN 0.214 nan 8.150 nan 0.000 0.443 203 L N -1.007 119.942 121.223 -0.456 0.000 2.141 203 L HA -0.131 4.209 4.340 0.001 0.000 0.209 203 L C 2.304 178.990 176.870 -0.306 0.000 1.094 203 L CA 1.918 56.435 54.840 -0.538 0.000 0.763 203 L CB -0.733 40.826 42.059 -0.834 0.000 0.908 203 L HN 0.495 nan 8.230 nan 0.000 0.437 204 H N -0.054 118.904 119.070 -0.186 0.000 2.353 204 H HA -0.083 4.473 4.556 0.001 0.000 0.300 204 H C 2.374 177.668 175.328 -0.057 0.000 1.090 204 H CA 1.777 57.769 56.048 -0.095 0.000 1.327 204 H CB 0.151 29.875 29.762 -0.063 0.000 1.383 204 H HN 0.380 nan 8.280 nan 0.000 0.508 205 R N 0.241 120.781 120.500 0.066 0.000 2.081 205 R HA -0.103 4.238 4.340 0.001 0.000 0.235 205 R C 1.807 178.131 176.300 0.040 0.000 1.131 205 R CA 1.323 57.451 56.100 0.048 0.000 0.960 205 R CB -0.027 30.292 30.300 0.032 0.000 0.856 205 R HN 0.267 nan 8.270 nan 0.000 0.436 206 D N 0.538 120.950 120.400 0.020 0.000 2.219 206 D HA -0.070 4.571 4.640 0.001 0.000 0.205 206 D C 1.479 177.800 176.300 0.035 0.000 0.970 206 D CA 0.988 55.017 54.000 0.049 0.000 0.851 206 D CB 0.171 41.044 40.800 0.121 0.000 0.943 206 D HN 0.199 nan 8.370 nan 0.000 0.488 207 L N -0.048 121.170 121.223 -0.008 0.000 2.667 207 L HA 0.281 4.621 4.340 0.001 0.000 0.232 207 L C 2.070 179.014 176.870 0.124 0.000 1.138 207 L CA -0.160 54.694 54.840 0.023 0.000 0.921 207 L CB 0.146 42.141 42.059 -0.107 0.000 1.180 207 L HN -0.102 nan 8.230 nan 0.000 0.487 208 A N 0.696 123.579 122.820 0.104 0.000 1.883 208 A HA -0.288 4.032 4.320 0.001 0.000 0.217 208 A C 1.952 179.605 177.584 0.115 0.000 1.186 208 A CA 2.302 54.405 52.037 0.109 0.000 0.624 208 A CB -0.425 18.622 19.000 0.078 0.000 0.822 208 A HN 0.428 nan 8.150 nan 0.000 0.444 209 D N -1.599 118.869 120.400 0.112 0.000 2.144 209 D HA -0.169 4.472 4.640 0.001 0.000 0.199 209 D C 1.631 178.005 176.300 0.124 0.000 0.984 209 D CA 1.379 55.435 54.000 0.093 0.000 0.834 209 D CB -0.266 40.585 40.800 0.084 0.000 0.955 209 D HN 0.387 nan 8.370 nan 0.000 0.465 210 F N 1.142 121.129 119.950 0.062 0.000 2.134 210 F HA -0.060 4.467 4.527 0.000 0.000 0.299 210 F C 2.215 178.114 175.800 0.166 0.000 1.097 210 F CA 1.388 59.472 58.000 0.140 0.000 1.264 210 F CB -0.105 38.956 39.000 0.102 0.000 1.001 210 F HN -0.149 nan 8.300 nan 0.000 0.479 211 R N 0.281 120.949 120.500 0.279 0.000 2.081 211 R HA -0.133 4.207 4.340 0.001 0.000 0.235 211 R C 2.299 178.610 176.300 0.018 0.000 1.131 211 R CA 1.962 58.159 56.100 0.162 0.000 0.960 211 R CB -0.549 29.850 30.300 0.165 0.000 0.856 211 R HN 0.377 nan 8.270 nan 0.000 0.436 212 I N 0.786 121.357 120.570 0.001 0.000 2.394 212 I HA -0.228 3.943 4.170 0.001 0.000 0.251 212 I C 1.887 177.923 176.117 -0.136 0.000 1.136 212 I CA 1.043 62.316 61.300 -0.045 0.000 1.425 212 I CB -0.133 37.854 38.000 -0.022 0.000 1.079 212 I HN 0.157 nan 8.210 nan 0.000 0.425 213 Q N -0.234 119.419 119.800 -0.245 0.000 2.451 213 Q HA 0.026 4.367 4.340 0.001 0.000 0.206 213 Q C 0.187 175.713 176.000 -0.790 0.000 0.947 213 Q CA 0.882 56.402 55.803 -0.472 0.000 0.937 213 Q CB 0.078 28.496 28.738 -0.533 0.000 1.025 213 Q HN 0.593 nan 8.270 nan 0.000 0.511 214 H N -0.762 118.127 119.070 -0.301 0.000 2.439 214 H HA 0.219 4.775 4.556 0.001 0.000 0.230 214 H C -1.791 173.453 175.328 -0.141 0.000 1.420 214 H CA -1.729 54.150 56.048 -0.282 0.000 1.305 214 H CB 1.096 30.532 29.762 -0.543 0.000 1.667 214 H HN -0.020 nan 8.280 nan 0.000 0.515 215 P HA -0.175 nan 4.420 nan 0.000 0.217 215 P C 1.111 178.434 177.300 0.038 0.000 1.151 215 P CA 1.379 64.478 63.100 -0.003 0.000 0.849 215 P CB 0.531 32.220 31.700 -0.019 0.000 0.787 216 D N -1.245 119.196 120.400 0.068 0.000 2.249 216 D HA 0.022 4.662 4.640 0.001 0.000 0.205 216 D C 1.037 177.469 176.300 0.221 0.000 0.962 216 D CA 0.344 54.428 54.000 0.139 0.000 0.860 216 D CB -0.187 40.687 40.800 0.123 0.000 0.955 216 D HN 0.211 nan 8.370 nan 0.000 0.505 217 L N 1.452 122.768 121.223 0.155 0.000 2.467 217 L HA 0.083 4.423 4.340 0.001 0.000 0.270 217 L C 0.438 177.358 176.870 0.083 0.000 1.205 217 L CA 0.004 54.942 54.840 0.163 0.000 0.828 217 L CB 0.955 43.089 42.059 0.124 0.000 1.101 217 L HN -0.148 nan 8.230 nan 0.000 0.479 218 I N 3.693 124.296 120.570 0.055 0.000 2.354 218 I HA 0.303 4.474 4.170 0.001 0.000 0.292 218 I C -0.470 175.671 176.117 0.040 0.000 0.989 218 I CA -0.427 60.856 61.300 -0.029 0.000 1.188 218 I CB 1.676 39.591 38.000 -0.141 0.000 1.342 218 I HN 0.322 nan 8.210 nan 0.000 0.457 219 L N 8.124 129.376 121.223 0.048 0.000 2.372 219 L HA 0.545 4.885 4.340 0.001 0.000 0.274 219 L C -1.415 175.470 176.870 0.025 0.000 0.988 219 L CA -0.363 54.501 54.840 0.039 0.000 0.833 219 L CB 1.422 43.534 42.059 0.088 0.000 1.236 219 L HN 0.297 nan 8.230 nan 0.000 0.410 220 L N 4.621 125.840 121.223 -0.007 0.000 2.307 220 L HA 0.586 4.927 4.340 0.001 0.000 0.284 220 L C -0.254 176.668 176.870 0.087 0.000 1.023 220 L CA 0.076 54.950 54.840 0.057 0.000 0.810 220 L CB 1.745 43.842 42.059 0.064 0.000 1.231 220 L HN 0.619 nan 8.230 nan 0.000 0.423 221 Q N 2.630 122.504 119.800 0.123 0.000 2.330 221 Q HA 0.376 4.717 4.340 0.001 0.000 0.269 221 Q C -1.684 174.451 176.000 0.225 0.000 1.022 221 Q CA -0.574 55.277 55.803 0.079 0.000 0.796 221 Q CB 2.560 31.163 28.738 -0.225 0.000 1.271 221 Q HN 0.472 nan 8.270 nan 0.000 0.450 222 Y N 4.285 124.645 120.300 0.099 0.000 2.681 222 Y HA 0.259 4.810 4.550 0.001 0.000 0.347 222 Y C 0.241 176.182 175.900 0.069 0.000 1.029 222 Y CA -0.411 57.732 58.100 0.071 0.000 1.279 222 Y CB -0.102 38.359 38.460 0.002 0.000 1.096 222 Y HN 0.655 nan 8.280 nan 0.000 0.580 223 V N 1.213 121.057 119.914 -0.117 0.000 0.686 223 V HA -0.523 3.598 4.120 0.001 0.000 0.092 223 V C 1.261 177.462 176.094 0.178 0.000 0.848 223 V CA 2.236 64.567 62.300 0.052 0.000 3.112 223 V CB -1.079 30.665 31.823 -0.132 0.000 0.231 223 V HN 0.787 nan 8.190 nan 0.000 0.166 224 D N 0.789 121.166 120.400 -0.037 0.000 2.340 224 D HA 0.139 4.779 4.640 0.001 0.000 0.217 224 D C -0.000 176.297 176.300 -0.005 0.000 1.081 224 D CA 0.378 54.324 54.000 -0.090 0.000 0.842 224 D CB -0.232 40.338 40.800 -0.383 0.000 0.934 224 D HN 0.699 nan 8.370 nan 0.000 0.511 225 D N 1.104 121.557 120.400 0.088 0.000 2.392 225 D HA 0.298 4.938 4.640 0.001 0.000 0.228 225 D C -0.025 176.465 176.300 0.318 0.000 1.074 225 D CA -0.341 53.773 54.000 0.190 0.000 0.838 225 D CB 1.904 42.803 40.800 0.166 0.000 1.067 225 D HN 0.150 nan 8.370 nan 0.000 0.511 226 L N 1.956 123.304 121.223 0.208 0.000 2.334 226 L HA 0.557 4.897 4.340 0.001 0.000 0.276 226 L C -0.515 176.274 176.870 -0.136 0.000 1.014 226 L CA -1.154 53.723 54.840 0.061 0.000 0.815 226 L CB 1.796 43.814 42.059 -0.069 0.000 1.268 226 L HN 0.094 nan 8.230 nan 0.000 0.428 227 L N 3.866 124.884 121.223 -0.343 0.000 2.372 227 L HA 0.569 4.909 4.340 0.001 0.000 0.274 227 L C -1.341 175.388 176.870 -0.235 0.000 0.988 227 L CA -0.373 54.132 54.840 -0.559 0.000 0.833 227 L CB 1.694 43.035 42.059 -1.197 0.000 1.236 227 L HN 0.474 nan 8.230 nan 0.000 0.410 228 L N 5.307 126.455 121.223 -0.126 0.000 2.296 228 L HA 0.919 5.260 4.340 0.001 0.000 0.286 228 L C -0.504 176.408 176.870 0.070 0.000 1.023 228 L CA -0.092 54.737 54.840 -0.019 0.000 0.812 228 L CB 1.387 43.432 42.059 -0.022 0.000 1.223 228 L HN 0.780 nan 8.230 nan 0.000 0.421 229 A N 4.275 127.167 122.820 0.121 0.000 2.355 229 A HA 0.979 5.299 4.320 0.001 0.000 0.317 229 A C -0.805 176.932 177.584 0.256 0.000 1.094 229 A CA 0.022 52.178 52.037 0.199 0.000 0.764 229 A CB 1.345 20.498 19.000 0.255 0.000 1.230 229 A HN 1.045 nan 8.150 nan 0.000 0.448 230 A N 0.745 123.684 122.820 0.198 0.000 2.485 230 A HA 0.745 5.065 4.320 0.001 0.000 0.292 230 A C 0.820 178.382 177.584 -0.037 0.000 1.147 230 A CA 0.375 52.500 52.037 0.146 0.000 0.750 230 A CB 0.913 19.958 19.000 0.075 0.000 1.331 230 A HN 1.077 nan 8.150 nan 0.000 0.419 231 T N -0.422 113.997 114.554 -0.225 0.000 2.896 231 T HA 0.107 4.458 4.350 0.001 0.000 0.263 231 T C 0.966 175.665 174.700 -0.001 0.000 1.050 231 T CA 1.878 63.831 62.100 -0.244 0.000 1.140 231 T CB -0.443 68.243 68.868 -0.305 0.000 0.877 231 T HN 1.343 nan 8.240 nan 0.000 0.457 232 S N -0.742 114.880 115.700 -0.129 0.000 2.751 232 S HA 0.479 4.949 4.470 0.001 0.000 0.310 232 S C 0.797 174.809 174.600 -0.980 0.000 1.128 232 S CA -0.647 57.312 58.200 -0.402 0.000 0.931 232 S CB 1.596 64.625 63.200 -0.285 0.000 1.177 232 S HN 0.336 nan 8.310 nan 0.000 0.530 233 E N -0.705 118.523 120.200 -1.621 0.000 2.216 233 E HA -0.066 4.284 4.350 0.001 0.000 0.192 233 E C 1.687 177.925 176.600 -0.602 0.000 0.988 233 E CA 0.565 56.000 56.400 -1.608 0.000 0.834 233 E CB -0.132 28.421 29.700 -1.913 0.000 0.772 233 E HN 0.574 nan 8.360 nan 0.000 0.479 234 L N 1.455 122.419 121.223 -0.433 0.000 2.005 234 L HA -0.124 4.217 4.340 0.001 0.000 0.207 234 L C 1.490 178.289 176.870 -0.118 0.000 1.072 234 L CA 2.011 56.729 54.840 -0.204 0.000 0.744 234 L CB -0.429 41.534 42.059 -0.160 0.000 0.895 234 L HN 0.029 nan 8.230 nan 0.000 0.433 235 D N -1.128 119.193 120.400 -0.132 0.000 2.178 235 D HA -0.225 4.416 4.640 0.001 0.000 0.201 235 D C 2.376 178.667 176.300 -0.014 0.000 0.980 235 D CA 1.407 55.375 54.000 -0.054 0.000 0.842 235 D CB -0.669 40.099 40.800 -0.054 0.000 0.948 235 D HN 0.514 nan 8.370 nan 0.000 0.472 236 C N 1.049 120.322 119.300 -0.044 0.000 2.446 236 C HA -0.110 4.350 4.460 0.001 0.000 0.277 236 C C 2.720 177.768 174.990 0.098 0.000 1.275 236 C CA 1.390 60.426 59.018 0.031 0.000 1.727 236 C CB -1.059 26.713 27.740 0.055 0.000 2.010 236 C HN 0.432 nan 8.230 nan 0.000 0.486 237 Q N -0.125 119.752 119.800 0.129 0.000 2.119 237 Q HA -0.222 4.119 4.340 0.001 0.000 0.201 237 Q C 1.989 178.191 176.000 0.337 0.000 0.972 237 Q CA 1.686 57.711 55.803 0.371 0.000 0.847 237 Q CB -0.508 28.405 28.738 0.293 0.000 0.903 237 Q HN 0.734 nan 8.270 nan 0.000 0.433 238 Q N 0.763 120.657 119.800 0.158 0.000 2.016 238 Q HA -0.072 4.269 4.340 0.001 0.000 0.200 238 Q C 2.339 178.411 176.000 0.120 0.000 0.978 238 Q CA 1.349 57.229 55.803 0.128 0.000 0.833 238 Q CB -0.362 28.419 28.738 0.071 0.000 0.895 238 Q HN 0.618 nan 8.270 nan 0.000 0.427 239 G N 0.424 109.263 108.800 0.064 0.000 2.446 239 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 239 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 239 G C 1.411 176.352 174.900 0.069 0.000 1.168 239 G CA 1.473 46.570 45.100 -0.004 0.000 0.771 239 G HN 0.275 nan 8.290 nan 0.000 0.551 240 T N 0.687 115.302 114.554 0.103 0.000 2.720 240 T HA -0.116 4.235 4.350 0.001 0.000 0.268 240 T C 2.504 177.264 174.700 0.100 0.000 1.037 240 T CA 1.382 63.509 62.100 0.045 0.000 1.144 240 T CB -0.171 68.656 68.868 -0.069 0.000 0.864 240 T HN 0.296 nan 8.240 nan 0.000 0.444 241 R N 1.008 121.716 120.500 0.347 0.000 2.091 241 R HA -0.000 4.340 4.340 0.001 0.000 0.238 241 R C 2.808 179.045 176.300 -0.105 0.000 1.136 241 R CA 1.385 57.625 56.100 0.233 0.000 0.959 241 R CB -0.485 30.090 30.300 0.459 0.000 0.856 241 R HN 0.373 nan 8.270 nan 0.000 0.437 242 A N 1.039 123.896 122.820 0.061 0.000 1.898 242 A HA -0.129 4.192 4.320 0.001 0.000 0.216 242 A C 2.079 179.736 177.584 0.121 0.000 1.181 242 A CA 0.976 53.094 52.037 0.135 0.000 0.620 242 A CB -0.437 18.656 19.000 0.156 0.000 0.819 242 A HN 0.234 nan 8.150 nan 0.000 0.442 243 L N -0.220 121.000 121.223 -0.004 0.000 2.046 243 L HA -0.080 4.260 4.340 0.001 0.000 0.208 243 L C 2.277 178.893 176.870 -0.422 0.000 1.077 243 L CA 1.630 56.200 54.840 -0.451 0.000 0.747 243 L CB -0.518 41.210 42.059 -0.553 0.000 0.896 243 L HN 0.392 nan 8.230 nan 0.000 0.432 244 L N -0.911 120.024 121.223 -0.481 0.000 2.017 244 L HA -0.240 4.100 4.340 0.001 0.000 0.208 244 L C 2.670 179.206 176.870 -0.557 0.000 1.073 244 L CA 1.560 56.011 54.840 -0.649 0.000 0.745 244 L CB -0.584 40.914 42.059 -0.935 0.000 0.894 244 L HN 0.385 nan 8.230 nan 0.000 0.432 245 Q N -0.233 119.237 119.800 -0.550 0.000 2.050 245 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 245 Q C 2.059 178.022 176.000 -0.063 0.000 0.980 245 Q CA 2.562 58.258 55.803 -0.177 0.000 0.840 245 Q CB -0.368 28.383 28.738 0.023 0.000 0.898 245 Q HN 0.357 nan 8.270 nan 0.000 0.424 246 T N 0.879 115.399 114.554 -0.057 0.000 2.708 246 T HA -0.094 4.256 4.350 0.001 0.000 0.266 246 T C 1.746 176.428 174.700 -0.029 0.000 1.037 246 T CA 1.387 63.488 62.100 0.002 0.000 1.146 246 T CB -0.327 68.570 68.868 0.049 0.000 0.865 246 T HN 0.217 nan 8.240 nan 0.000 0.435 247 L N 0.648 121.800 121.223 -0.118 0.000 1.989 247 L HA -0.080 4.260 4.340 0.001 0.000 0.211 247 L C 3.042 179.926 176.870 0.023 0.000 1.071 247 L CA 1.582 56.401 54.840 -0.035 0.000 0.749 247 L CB -1.109 40.855 42.059 -0.158 0.000 0.890 247 L HN 0.378 nan 8.230 nan 0.000 0.431 248 G N -0.292 108.468 108.800 -0.067 0.000 2.440 248 G HA2 -0.368 3.592 3.960 0.001 0.000 0.218 248 G HA3 -0.368 3.592 3.960 0.001 0.000 0.218 248 G C 1.330 176.233 174.900 0.005 0.000 1.154 248 G CA 1.238 46.318 45.100 -0.033 0.000 0.767 248 G HN 0.406 nan 8.290 nan 0.000 0.552 249 N N 0.159 118.869 118.700 0.017 0.000 2.120 249 N HA -0.035 4.706 4.740 0.001 0.000 0.188 249 N C 2.146 177.667 175.510 0.017 0.000 1.024 249 N CA 0.940 54.008 53.050 0.029 0.000 0.852 249 N CB -0.277 38.238 38.487 0.046 0.000 1.003 249 N HN 0.336 nan 8.380 nan 0.000 0.424 250 L N -1.587 119.657 121.223 0.035 0.000 2.376 250 L HA 0.177 4.518 4.340 0.001 0.000 0.219 250 L C 1.352 178.125 176.870 -0.162 0.000 1.133 250 L CA 0.730 55.577 54.840 0.012 0.000 0.816 250 L CB -0.186 41.980 42.059 0.177 0.000 0.933 250 L HN 0.473 nan 8.230 nan 0.000 0.449 251 G N -2.116 106.597 108.800 -0.145 0.000 2.154 251 G HA2 -0.240 3.720 3.960 0.001 0.000 0.186 251 G HA3 -0.240 3.720 3.960 0.001 0.000 0.186 251 G C -0.143 174.585 174.900 -0.287 0.000 1.000 251 G CA -0.660 44.307 45.100 -0.221 0.000 0.664 251 G HN 0.150 nan 8.290 nan 0.000 0.513 252 Y N 0.418 120.727 120.300 0.014 0.000 2.432 252 Y HA 0.842 5.392 4.550 0.001 0.000 0.322 252 Y C 0.950 176.842 175.900 -0.013 0.000 1.246 252 Y CA -0.777 57.340 58.100 0.029 0.000 1.268 252 Y CB 0.916 39.393 38.460 0.028 0.000 1.276 252 Y HN -0.005 nan 8.280 nan 0.000 0.499 253 R N 1.078 121.677 120.500 0.164 0.000 2.538 253 R HA 0.700 5.040 4.340 0.001 0.000 0.292 253 R C -1.057 175.279 176.300 0.060 0.000 1.008 253 R CA -1.047 55.098 56.100 0.075 0.000 0.896 253 R CB 1.731 32.087 30.300 0.093 0.000 1.187 253 R HN 0.774 nan 8.270 nan 0.000 0.440 254 A N 1.355 124.176 122.820 0.002 0.000 2.282 254 A HA 0.468 4.788 4.320 0.001 0.000 0.319 254 A C -0.016 177.764 177.584 0.326 0.000 1.121 254 A CA -0.437 51.638 52.037 0.063 0.000 0.836 254 A CB 1.172 20.091 19.000 -0.135 0.000 1.146 254 A HN 0.551 nan 8.150 nan 0.000 0.494 255 S N 0.719 116.599 115.700 0.300 0.000 2.416 255 S HA 0.415 4.885 4.470 0.001 0.000 0.287 255 S C 1.127 175.905 174.600 0.297 0.000 1.139 255 S CA -0.082 58.278 58.200 0.266 0.000 1.058 255 S CB 0.424 63.692 63.200 0.114 0.000 0.967 255 S HN 1.293 nan 8.310 nan 0.000 0.495 256 A N 5.515 128.416 122.820 0.136 0.000 1.969 256 A HA -0.020 4.301 4.320 0.001 0.000 0.218 256 A C 2.052 179.466 177.584 -0.284 0.000 1.169 256 A CA 1.667 53.378 52.037 -0.544 0.000 0.635 256 A CB -0.561 17.953 19.000 -0.810 0.000 0.810 256 A HN 0.786 nan 8.150 nan 0.000 0.445 257 K N 0.579 120.909 120.400 -0.117 0.000 2.032 257 K HA -0.116 4.204 4.320 0.001 0.000 0.209 257 K C 1.593 178.161 176.600 -0.054 0.000 1.048 257 K CA 2.108 58.349 56.287 -0.078 0.000 0.927 257 K CB -0.236 32.242 32.500 -0.036 0.000 0.712 257 K HN 0.457 nan 8.250 nan 0.000 0.441 258 K N 0.034 120.423 120.400 -0.017 0.000 2.393 258 K HA 0.250 4.570 4.320 0.001 0.000 0.193 258 K C 0.071 176.677 176.600 0.010 0.000 1.026 258 K CA 0.258 56.544 56.287 -0.002 0.000 1.064 258 K CB 0.394 32.901 32.500 0.012 0.000 0.833 258 K HN 0.180 nan 8.250 nan 0.000 0.521 259 A N 2.275 125.105 122.820 0.016 0.000 2.566 259 A HA -0.069 4.252 4.320 0.001 0.000 0.245 259 A C -0.333 177.241 177.584 -0.018 0.000 1.056 259 A CA 0.455 52.518 52.037 0.044 0.000 0.757 259 A CB -0.015 19.042 19.000 0.094 0.000 0.979 259 A HN 0.266 nan 8.150 nan 0.000 0.508 260 Q N 2.163 121.958 119.800 -0.009 0.000 2.425 260 Q HA 0.467 4.807 4.340 0.001 0.000 0.254 260 Q C -0.999 174.967 176.000 -0.056 0.000 1.032 260 Q CA 0.032 55.821 55.803 -0.022 0.000 0.798 260 Q CB 1.374 30.115 28.738 0.006 0.000 1.210 260 Q HN 0.735 nan 8.270 nan 0.000 0.491 261 I N 0.897 121.396 120.570 -0.119 0.000 2.353 261 I HA 0.171 4.342 4.170 0.001 0.000 0.293 261 I C 0.253 176.324 176.117 -0.077 0.000 0.992 261 I CA -0.906 60.258 61.300 -0.227 0.000 1.268 261 I CB 1.490 39.133 38.000 -0.594 0.000 1.387 261 I HN 0.727 nan 8.210 nan 0.000 0.478 262 C N 4.990 124.282 119.300 -0.014 0.000 2.862 262 C HA -0.162 4.298 4.460 0.001 0.000 0.237 262 C C 0.470 175.622 174.990 0.269 0.000 1.339 262 C CA 0.257 59.382 59.018 0.178 0.000 2.397 262 C CB -2.605 25.253 27.740 0.197 0.000 1.520 262 C HN 0.639 nan 8.230 nan 0.000 0.423 263 Q N 0.548 120.454 119.800 0.177 0.000 2.306 263 Q HA 0.337 4.678 4.340 0.001 0.000 0.265 263 Q C 0.874 176.862 176.000 -0.021 0.000 1.022 263 Q CA -0.579 55.285 55.803 0.101 0.000 0.853 263 Q CB 1.247 30.028 28.738 0.071 0.000 1.327 263 Q HN 0.469 nan 8.270 nan 0.000 0.449 264 K N 0.498 120.771 120.400 -0.212 0.000 2.486 264 K HA -0.012 4.308 4.320 0.001 0.000 0.194 264 K C 0.300 176.853 176.600 -0.079 0.000 1.033 264 K CA 0.488 56.523 56.287 -0.420 0.000 1.004 264 K CB 0.602 32.783 32.500 -0.533 0.000 0.798 264 K HN 0.537 nan 8.250 nan 0.000 0.495 265 Q N 0.641 120.457 119.800 0.027 0.000 2.284 265 Q HA 0.334 4.674 4.340 0.001 0.000 0.269 265 Q C -1.541 174.497 176.000 0.063 0.000 1.026 265 Q CA -0.562 55.281 55.803 0.068 0.000 0.831 265 Q CB 2.094 30.836 28.738 0.007 0.000 1.322 265 Q HN -0.044 nan 8.270 nan 0.000 0.419 266 V N -0.303 119.628 119.914 0.029 0.000 3.188 266 V HA 0.658 4.779 4.120 0.001 0.000 0.305 266 V C -1.501 174.586 176.094 -0.011 0.000 1.232 266 V CA -1.140 61.164 62.300 0.007 0.000 1.043 266 V CB 2.169 34.000 31.823 0.013 0.000 1.068 266 V HN 0.734 nan 8.190 nan 0.000 0.439 267 K N 1.752 122.165 120.400 0.022 0.000 2.213 267 K HA 0.631 4.951 4.320 0.001 0.000 0.270 267 K C -1.861 174.811 176.600 0.120 0.000 1.002 267 K CA -0.451 55.861 56.287 0.041 0.000 0.868 267 K CB 1.579 34.089 32.500 0.017 0.000 1.093 267 K HN 0.785 nan 8.250 nan 0.000 0.454 268 Y N 3.440 123.712 120.300 -0.047 0.000 2.330 268 Y HA 0.175 4.725 4.550 0.001 0.000 0.324 268 Y C -0.185 175.717 175.900 0.004 0.000 1.093 268 Y CA -1.047 57.027 58.100 -0.044 0.000 1.103 268 Y CB 0.670 39.073 38.460 -0.095 0.000 1.183 268 Y HN 0.632 nan 8.280 nan 0.000 0.433 269 L N 6.327 127.278 121.223 -0.454 0.000 3.634 269 L HA -0.319 4.022 4.340 0.001 0.000 0.423 269 L C 1.095 177.827 176.870 -0.230 0.000 1.253 269 L CA 1.179 55.759 54.840 -0.433 0.000 0.885 269 L CB -1.709 39.953 42.059 -0.663 0.000 1.789 269 L HN 1.206 nan 8.230 nan 0.000 0.904 270 G N -2.438 106.248 108.800 -0.190 0.000 2.179 270 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 270 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 270 G C -0.028 174.688 174.900 -0.306 0.000 0.977 270 G CA 0.496 45.443 45.100 -0.255 0.000 0.641 270 G HN 0.461 nan 8.290 nan 0.000 0.533 271 Y N -1.245 118.983 120.300 -0.119 0.000 2.496 271 Y HA 0.705 5.255 4.550 0.001 0.000 0.331 271 Y C 0.265 176.119 175.900 -0.077 0.000 1.140 271 Y CA -1.172 56.870 58.100 -0.095 0.000 1.166 271 Y CB 1.692 40.086 38.460 -0.110 0.000 1.249 271 Y HN 0.158 nan 8.280 nan 0.000 0.479 272 L N 3.276 124.564 121.223 0.108 0.000 2.295 272 L HA 0.469 4.809 4.340 0.001 0.000 0.281 272 L C -1.671 175.195 176.870 -0.007 0.000 1.018 272 L CA -0.612 54.245 54.840 0.028 0.000 0.841 272 L CB 0.201 42.266 42.059 0.010 0.000 1.218 272 L HN 0.420 nan 8.230 nan 0.000 0.424 273 L N 5.792 126.962 121.223 -0.088 0.000 2.315 273 L HA 0.504 4.844 4.340 0.001 0.000 0.283 273 L C -0.003 176.812 176.870 -0.091 0.000 1.089 273 L CA 0.369 55.080 54.840 -0.214 0.000 0.833 273 L CB 0.417 42.109 42.059 -0.611 0.000 1.170 273 L HN 0.621 nan 8.230 nan 0.000 0.442 274 K N 3.003 123.394 120.400 -0.016 0.000 2.557 274 K HA 0.373 4.694 4.320 0.001 0.000 0.261 274 K C -1.380 175.240 176.600 0.034 0.000 0.932 274 K CA -0.601 55.708 56.287 0.036 0.000 0.829 274 K CB 1.327 33.830 32.500 0.004 0.000 1.358 274 K HN 0.590 nan 8.250 nan 0.000 0.430 275 E N 1.320 121.534 120.200 0.023 0.000 6.527 275 E HA -0.185 4.166 4.350 0.001 0.000 0.364 275 E C -0.001 176.609 176.600 0.017 0.000 1.014 275 E CA 0.800 57.198 56.400 -0.004 0.000 1.129 275 E CB -0.877 28.815 29.700 -0.013 0.000 0.884 275 E HN 0.984 nan 8.360 nan 0.000 0.312 276 G N 3.735 112.540 108.800 0.008 0.000 2.113 276 G HA2 -0.223 3.738 3.960 0.001 0.000 0.253 276 G HA3 -0.223 3.738 3.960 0.001 0.000 0.253 276 G C 0.140 175.062 174.900 0.037 0.000 0.781 276 G CA 1.767 46.881 45.100 0.024 0.000 1.077 276 G HN 0.667 nan 8.290 nan 0.000 0.396 277 Q N -1.565 118.276 119.800 0.068 0.000 2.646 277 Q HA 0.582 4.923 4.340 0.001 0.000 0.260 277 Q C 0.028 176.021 176.000 -0.011 0.000 0.975 277 Q CA -1.126 54.687 55.803 0.017 0.000 0.936 277 Q CB 1.412 30.141 28.738 -0.015 0.000 1.591 277 Q HN 0.520 nan 8.270 nan 0.000 0.412 278 R N 0.000 120.451 120.500 -0.082 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 278 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535