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 2pxc_1_A DATA FIRST_RESID 5 DATA SEQUENCE GRTLGEQWKE KLNAMGKEEF FSYRKEAILE VDRTEARRAR REGNKVGGHP DATA SEQUENCE VSRGTAKLRW LVERRFVQPI GKVVDLGCGR GGWSYYAATM KNVQEVRGYT DATA SEQUENCE KGGPGHEEPM LMQSYGWNIV TMKSGVDVFY KPSEISDTLL CDIGESSPSA DATA SEQUENCE EIEEQRTLRI LEMVSDWLSR GPKEFCIKIL CPYMPKVIEK LESLQRRFGG DATA SEQUENCE GLVRVPLSRN SNHEMYWVSG ASGNIVHAVN MTSQVLIGRM DKKIWKGPKY DATA SEQUENCE EEDVNLGSGT RAV 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 5 G C 0.000 174.915 174.900 0.025 0.000 0.946 5 G CA 0.000 45.112 45.100 0.019 0.000 0.502 6 R N -0.741 119.777 120.500 0.030 0.000 2.739 6 R HA 0.678 5.007 4.340 -0.018 0.000 0.271 6 R C -0.287 176.041 176.300 0.047 0.000 1.010 6 R CA -0.156 55.969 56.100 0.042 0.000 0.897 6 R CB 1.112 31.439 30.300 0.045 0.000 1.236 6 R HN 0.884 nan 8.270 nan 0.000 0.466 7 T N -0.658 113.935 114.554 0.065 0.000 2.860 7 T HA 0.146 4.485 4.350 -0.018 0.000 0.299 7 T C 1.485 176.209 174.700 0.040 0.000 1.045 7 T CA -0.653 61.484 62.100 0.062 0.000 1.071 7 T CB 0.706 69.634 68.868 0.100 0.000 0.985 7 T HN 0.563 nan 8.240 nan 0.000 0.537 8 L N 2.176 123.416 121.223 0.028 0.000 2.043 8 L HA 0.015 4.345 4.340 -0.018 0.000 0.212 8 L C 2.920 179.789 176.870 -0.002 0.000 1.075 8 L CA 2.062 56.915 54.840 0.022 0.000 0.752 8 L CB -1.014 41.059 42.059 0.022 0.000 0.891 8 L HN 1.041 nan 8.230 nan 0.000 0.432 9 G N -1.209 107.527 108.800 -0.107 0.000 2.418 9 G HA2 -0.313 3.636 3.960 -0.018 0.000 0.217 9 G HA3 -0.313 3.636 3.960 -0.018 0.000 0.217 9 G C 1.398 175.976 174.900 -0.537 0.000 1.158 9 G CA 0.833 45.639 45.100 -0.491 0.000 0.771 9 G HN 0.336 nan 8.290 nan 0.000 0.545 10 E N 0.325 120.408 120.200 -0.194 0.000 2.065 10 E HA -0.214 4.126 4.350 -0.018 0.000 0.201 10 E C 2.694 179.310 176.600 0.027 0.000 1.016 10 E CA 1.814 58.240 56.400 0.043 0.000 0.818 10 E CB -0.140 29.628 29.700 0.114 0.000 0.749 10 E HN 0.613 nan 8.360 nan 0.000 0.453 11 Q N -1.164 118.654 119.800 0.031 0.000 2.079 11 Q HA -0.185 4.145 4.340 -0.018 0.000 0.200 11 Q C 1.938 177.968 176.000 0.049 0.000 0.974 11 Q CA 1.419 57.242 55.803 0.034 0.000 0.840 11 Q CB -0.395 28.365 28.738 0.037 0.000 0.898 11 Q HN 0.485 nan 8.270 nan 0.000 0.430 12 W N 2.392 123.623 121.300 -0.116 0.000 2.318 12 W HA -0.294 4.356 4.660 -0.018 0.000 0.313 12 W C 2.101 178.583 176.519 -0.062 0.000 1.221 12 W CA 1.898 59.189 57.345 -0.090 0.000 1.266 12 W CB -0.089 29.317 29.460 -0.090 0.000 1.150 12 W HN -0.073 nan 8.180 nan 0.000 0.496 13 K N 0.644 120.953 120.400 -0.151 0.000 2.147 13 K HA -0.196 4.114 4.320 -0.018 0.000 0.205 13 K C 1.757 178.195 176.600 -0.271 0.000 1.049 13 K CA 2.052 58.117 56.287 -0.371 0.000 0.936 13 K CB -0.381 32.153 32.500 0.056 0.000 0.722 13 K HN 0.102 nan 8.250 nan 0.000 0.446 14 E N 0.418 120.528 120.200 -0.149 0.000 2.051 14 E HA -0.022 4.318 4.350 -0.018 0.000 0.189 14 E C 1.699 178.206 176.600 -0.156 0.000 0.979 14 E CA 1.237 57.567 56.400 -0.117 0.000 0.803 14 E CB -0.031 29.635 29.700 -0.057 0.000 0.761 14 E HN 0.238 nan 8.360 nan 0.000 0.451 15 K N 0.201 120.501 120.400 -0.166 0.000 2.152 15 K HA -0.153 4.156 4.320 -0.018 0.000 0.206 15 K C 2.057 178.509 176.600 -0.245 0.000 1.048 15 K CA 0.869 57.052 56.287 -0.174 0.000 0.933 15 K CB -0.226 32.188 32.500 -0.143 0.000 0.721 15 K HN 0.056 nan 8.250 nan 0.000 0.447 16 L N 1.986 122.983 121.223 -0.377 0.000 2.027 16 L HA -0.137 4.193 4.340 -0.018 0.000 0.206 16 L C 1.391 178.142 176.870 -0.198 0.000 1.074 16 L CA 1.789 56.416 54.840 -0.355 0.000 0.745 16 L CB -0.480 41.191 42.059 -0.648 0.000 0.898 16 L HN 0.126 nan 8.230 nan 0.000 0.433 17 N N -0.004 118.564 118.700 -0.219 0.000 2.512 17 N HA -0.024 4.705 4.740 -0.018 0.000 0.183 17 N C 1.478 176.890 175.510 -0.164 0.000 1.073 17 N CA 1.041 53.976 53.050 -0.191 0.000 0.911 17 N CB -0.187 38.204 38.487 -0.160 0.000 0.964 17 N HN 0.515 nan 8.380 nan 0.000 0.447 18 A N 0.110 122.846 122.820 -0.140 0.000 2.275 18 A HA 0.212 4.522 4.320 -0.018 0.000 0.212 18 A C 0.942 178.468 177.584 -0.096 0.000 1.201 18 A CA -0.119 51.852 52.037 -0.108 0.000 0.843 18 A CB -0.057 18.889 19.000 -0.091 0.000 0.873 18 A HN 0.113 nan 8.150 nan 0.000 0.492 19 M N 0.296 119.837 119.600 -0.100 0.000 2.250 19 M HA 0.374 4.843 4.480 -0.018 0.000 0.344 19 M C 1.015 177.269 176.300 -0.076 0.000 1.150 19 M CA -0.165 55.099 55.300 -0.059 0.000 1.147 19 M CB 0.892 33.492 32.600 -0.001 0.000 1.498 19 M HN 0.284 nan 8.290 nan 0.000 0.461 20 G N 1.503 110.279 108.800 -0.041 0.000 2.667 20 G HA2 0.114 4.063 3.960 -0.018 0.000 0.250 20 G HA3 0.114 4.063 3.960 -0.018 0.000 0.250 20 G C 0.468 175.330 174.900 -0.063 0.000 1.212 20 G CA -0.490 44.582 45.100 -0.047 0.000 0.874 20 G HN 0.830 nan 8.290 nan 0.000 0.561 21 K N -0.436 119.924 120.400 -0.067 0.000 1.991 21 K HA -0.141 4.169 4.320 -0.018 0.000 0.212 21 K C 2.286 178.928 176.600 0.070 0.000 1.049 21 K CA 1.685 57.927 56.287 -0.075 0.000 0.932 21 K CB -0.196 32.363 32.500 0.098 0.000 0.717 21 K HN 0.697 nan 8.250 nan 0.000 0.441 22 E N 0.956 121.229 120.200 0.120 0.000 2.086 22 E HA -0.285 4.054 4.350 -0.018 0.000 0.200 22 E C 2.124 178.729 176.600 0.008 0.000 1.012 22 E CA 1.552 58.019 56.400 0.111 0.000 0.812 22 E CB 0.080 29.826 29.700 0.078 0.000 0.743 22 E HN 0.299 nan 8.360 nan 0.000 0.453 23 E N -0.554 119.645 120.200 -0.002 0.000 2.047 23 E HA -0.183 4.156 4.350 -0.018 0.000 0.191 23 E C 1.961 178.491 176.600 -0.117 0.000 0.987 23 E CA 0.898 57.265 56.400 -0.055 0.000 0.799 23 E CB -0.261 29.476 29.700 0.063 0.000 0.752 23 E HN 0.245 nan 8.360 nan 0.000 0.449 24 F N 0.794 120.619 119.950 -0.208 0.000 2.011 24 F HA -0.273 4.243 4.527 -0.018 0.000 0.296 24 F C 1.921 177.599 175.800 -0.204 0.000 1.144 24 F CA 2.068 59.928 58.000 -0.233 0.000 1.185 24 F CB -0.793 37.941 39.000 -0.443 0.000 0.961 24 F HN 0.039 nan 8.300 nan 0.000 0.485 25 F N -0.285 119.646 119.950 -0.031 0.000 2.154 25 F HA -0.277 4.240 4.527 -0.018 0.000 0.301 25 F C 2.964 178.568 175.800 -0.328 0.000 1.087 25 F CA 1.406 59.301 58.000 -0.176 0.000 1.274 25 F CB -1.045 37.946 39.000 -0.015 0.000 1.009 25 F HN 0.117 nan 8.300 nan 0.000 0.485 26 S N -0.804 114.746 115.700 -0.249 0.000 2.368 26 S HA -0.249 4.211 4.470 -0.018 0.000 0.224 26 S C 1.944 176.091 174.600 -0.754 0.000 1.029 26 S CA 1.100 58.943 58.200 -0.595 0.000 0.988 26 S CB -0.574 62.005 63.200 -1.035 0.000 0.838 26 S HN 0.504 nan 8.310 nan 0.000 0.462 27 Y N 3.265 123.051 120.300 -0.858 0.000 2.220 27 Y HA -0.028 4.511 4.550 -0.018 0.000 0.291 27 Y C 2.193 177.930 175.900 -0.272 0.000 1.129 27 Y CA 1.996 59.789 58.100 -0.512 0.000 1.161 27 Y CB -0.610 37.695 38.460 -0.258 0.000 0.997 27 Y HN 0.377 nan 8.280 nan 0.000 0.522 28 R N 1.440 121.555 120.500 -0.642 0.000 2.237 28 R HA -0.101 4.229 4.340 -0.018 0.000 0.219 28 R C 1.315 177.341 176.300 -0.457 0.000 1.080 28 R CA 1.761 57.446 56.100 -0.693 0.000 0.995 28 R CB -0.615 29.274 30.300 -0.685 0.000 0.875 28 R HN 0.488 nan 8.270 nan 0.000 0.462 29 K N 0.280 120.475 120.400 -0.341 0.000 2.414 29 K HA 0.163 4.473 4.320 -0.018 0.000 0.204 29 K C -0.500 175.995 176.600 -0.174 0.000 1.026 29 K CA -0.490 55.661 56.287 -0.228 0.000 1.108 29 K CB 0.587 32.990 32.500 -0.163 0.000 0.855 29 K HN -0.061 nan 8.250 nan 0.000 0.517 30 E N 1.557 121.663 120.200 -0.157 0.000 2.257 30 E HA 0.249 4.589 4.350 -0.018 0.000 0.278 30 E C 0.380 176.960 176.600 -0.034 0.000 1.049 30 E CA 0.850 57.261 56.400 0.018 0.000 0.876 30 E CB 0.726 30.592 29.700 0.276 0.000 1.035 30 E HN 0.383 nan 8.360 nan 0.000 0.419 31 A N 3.387 126.191 122.820 -0.027 0.000 3.413 31 A HA -0.264 4.046 4.320 -0.018 0.000 0.268 31 A C 0.681 178.209 177.584 -0.093 0.000 1.128 31 A CA 1.239 53.249 52.037 -0.045 0.000 1.062 31 A CB -2.802 16.190 19.000 -0.014 0.000 1.121 31 A HN 0.787 nan 8.150 nan 0.000 0.895 32 I N -2.382 118.107 120.570 -0.135 0.000 2.764 32 I HA 0.665 4.825 4.170 -0.018 0.000 0.294 32 I C 0.358 176.371 176.117 -0.173 0.000 1.045 32 I CA -1.065 60.139 61.300 -0.160 0.000 1.340 32 I CB 0.435 38.328 38.000 -0.179 0.000 1.436 32 I HN 0.069 nan 8.210 nan 0.000 0.567 33 L N 3.465 124.590 121.223 -0.163 0.000 2.326 33 L HA 0.419 4.748 4.340 -0.018 0.000 0.278 33 L C -0.052 176.729 176.870 -0.149 0.000 1.092 33 L CA 0.444 55.197 54.840 -0.144 0.000 0.810 33 L CB 0.692 42.682 42.059 -0.115 0.000 1.153 33 L HN 0.773 nan 8.230 nan 0.000 0.439 34 E N 2.019 122.128 120.200 -0.151 0.000 2.292 34 E HA 0.482 4.821 4.350 -0.018 0.000 0.272 34 E C -1.652 174.968 176.600 0.033 0.000 0.881 34 E CA -0.689 55.657 56.400 -0.090 0.000 0.754 34 E CB 2.019 31.620 29.700 -0.164 0.000 1.201 34 E HN 0.281 nan 8.360 nan 0.000 0.425 35 V N 3.281 123.230 119.914 0.059 0.000 2.607 35 V HA 0.099 4.209 4.120 -0.018 0.000 0.289 35 V C -0.128 176.041 176.094 0.126 0.000 1.053 35 V CA -0.267 62.085 62.300 0.087 0.000 0.996 35 V CB 1.515 33.371 31.823 0.055 0.000 0.995 35 V HN 0.722 nan 8.190 nan 0.000 0.476 36 D N 4.475 124.947 120.400 0.120 0.000 2.336 36 D HA 0.156 4.785 4.640 -0.018 0.000 0.249 36 D C 0.805 177.140 176.300 0.058 0.000 1.213 36 D CA -0.191 53.860 54.000 0.085 0.000 0.870 36 D CB 0.699 41.526 40.800 0.045 0.000 1.076 36 D HN 0.329 nan 8.370 nan 0.000 0.483 37 R N 2.007 122.534 120.500 0.046 0.000 2.362 37 R HA 0.020 4.350 4.340 -0.018 0.000 0.227 37 R C 1.695 177.997 176.300 0.003 0.000 0.905 37 R CA 0.256 56.375 56.100 0.033 0.000 1.067 37 R CB -0.299 30.019 30.300 0.031 0.000 1.078 37 R HN 0.542 nan 8.270 nan 0.000 0.516 38 T N -1.257 113.292 114.554 -0.008 0.000 2.867 38 T HA -0.057 4.282 4.350 -0.018 0.000 0.268 38 T C 1.502 176.171 174.700 -0.051 0.000 1.057 38 T CA 0.892 62.973 62.100 -0.032 0.000 1.136 38 T CB 0.148 68.992 68.868 -0.040 0.000 0.874 38 T HN 0.021 nan 8.240 nan 0.000 0.466 39 E N 1.300 121.476 120.200 -0.041 0.000 2.158 39 E HA 0.169 4.508 4.350 -0.018 0.000 0.191 39 E C 2.633 179.079 176.600 -0.257 0.000 0.982 39 E CA 0.994 57.342 56.400 -0.086 0.000 0.823 39 E CB -0.535 29.179 29.700 0.023 0.000 0.766 39 E HN 0.686 nan 8.360 nan 0.000 0.468 40 A N 1.706 124.439 122.820 -0.146 0.000 1.883 40 A HA -0.239 4.071 4.320 -0.018 0.000 0.217 40 A C 2.236 179.712 177.584 -0.180 0.000 1.186 40 A CA 1.933 53.862 52.037 -0.180 0.000 0.624 40 A CB -0.547 18.457 19.000 0.006 0.000 0.822 40 A HN 0.156 nan 8.150 nan 0.000 0.444 41 R N -0.404 120.031 120.500 -0.109 0.000 2.091 41 R HA -0.151 4.178 4.340 -0.018 0.000 0.238 41 R C 2.391 178.626 176.300 -0.109 0.000 1.136 41 R CA 1.821 57.870 56.100 -0.086 0.000 0.959 41 R CB -0.275 29.991 30.300 -0.057 0.000 0.856 41 R HN 0.546 nan 8.270 nan 0.000 0.437 42 R N -0.225 120.194 120.500 -0.135 0.000 2.081 42 R HA -0.088 4.241 4.340 -0.018 0.000 0.235 42 R C 2.390 178.597 176.300 -0.155 0.000 1.131 42 R CA 1.385 57.409 56.100 -0.127 0.000 0.960 42 R CB -0.406 29.823 30.300 -0.118 0.000 0.856 42 R HN 0.306 nan 8.270 nan 0.000 0.436 43 A N 1.237 123.897 122.820 -0.266 0.000 1.858 43 A HA -0.186 4.123 4.320 -0.018 0.000 0.216 43 A C 2.144 179.641 177.584 -0.144 0.000 1.190 43 A CA 1.199 53.082 52.037 -0.256 0.000 0.617 43 A CB -0.500 18.200 19.000 -0.501 0.000 0.827 43 A HN 0.193 nan 8.150 nan 0.000 0.443 44 R N -1.006 119.414 120.500 -0.135 0.000 2.122 44 R HA -0.182 4.147 4.340 -0.018 0.000 0.236 44 R C 2.535 178.797 176.300 -0.064 0.000 1.129 44 R CA 1.730 57.782 56.100 -0.079 0.000 0.925 44 R CB -0.356 29.906 30.300 -0.063 0.000 0.850 44 R HN 0.380 nan 8.270 nan 0.000 0.431 45 R N 0.799 121.260 120.500 -0.065 0.000 2.136 45 R HA -0.201 4.129 4.340 -0.018 0.000 0.242 45 R C 1.942 178.214 176.300 -0.047 0.000 1.131 45 R CA 1.998 58.068 56.100 -0.051 0.000 0.937 45 R CB -0.671 29.598 30.300 -0.051 0.000 0.863 45 R HN 0.481 nan 8.270 nan 0.000 0.435 46 E N -0.935 119.232 120.200 -0.056 0.000 2.478 46 E HA -0.004 4.335 4.350 -0.018 0.000 0.198 46 E C 0.923 177.497 176.600 -0.043 0.000 1.046 46 E CA 0.459 56.831 56.400 -0.046 0.000 0.870 46 E CB 0.011 29.682 29.700 -0.048 0.000 0.818 46 E HN 0.641 nan 8.360 nan 0.000 0.527 47 G N 2.550 111.321 108.800 -0.048 0.000 2.155 47 G HA2 -0.321 3.629 3.960 -0.018 0.000 0.257 47 G HA3 -0.321 3.629 3.960 -0.018 0.000 0.257 47 G C 0.140 175.010 174.900 -0.050 0.000 0.983 47 G CA 0.315 45.387 45.100 -0.046 0.000 0.676 47 G HN 0.351 nan 8.290 nan 0.000 0.528 48 N N 0.245 118.917 118.700 -0.047 0.000 2.468 48 N HA 0.201 4.930 4.740 -0.018 0.000 0.265 48 N C 0.892 176.381 175.510 -0.035 0.000 1.199 48 N CA 0.480 53.510 53.050 -0.033 0.000 0.928 48 N CB 0.478 38.961 38.487 -0.008 0.000 1.059 48 N HN 0.460 nan 8.380 nan 0.000 0.467 49 K N 2.177 122.537 120.400 -0.067 0.000 2.402 49 K HA 0.095 4.404 4.320 -0.018 0.000 0.204 49 K C 0.751 177.270 176.600 -0.136 0.000 1.056 49 K CA 0.036 56.251 56.287 -0.119 0.000 1.069 49 K CB 0.608 32.995 32.500 -0.188 0.000 0.888 49 K HN 0.537 nan 8.250 nan 0.000 0.546 50 V N -3.708 116.162 119.914 -0.074 0.000 3.159 50 V HA 0.385 4.494 4.120 -0.018 0.000 0.333 50 V C 0.803 176.879 176.094 -0.031 0.000 1.424 50 V CA -0.079 62.181 62.300 -0.066 0.000 1.125 50 V CB 0.643 32.433 31.823 -0.055 0.000 1.075 50 V HN 0.080 nan 8.190 nan 0.000 0.482 51 G N 0.172 108.971 108.800 -0.002 0.000 3.284 51 G HA2 0.427 4.377 3.960 -0.018 0.000 0.236 51 G HA3 0.427 4.377 3.960 -0.018 0.000 0.236 51 G C 1.310 175.981 174.900 -0.383 0.000 1.158 51 G CA 0.255 45.309 45.100 -0.077 0.000 0.774 51 G HN 1.535 nan 8.290 nan 0.000 0.545 52 G N 0.184 108.859 108.800 -0.209 0.000 2.203 52 G HA2 -0.289 3.660 3.960 -0.018 0.000 0.263 52 G HA3 -0.289 3.660 3.960 -0.018 0.000 0.263 52 G C 0.065 174.819 174.900 -0.243 0.000 1.012 52 G CA 0.363 45.349 45.100 -0.191 0.000 0.749 52 G HN 0.736 nan 8.290 nan 0.000 0.512 53 H N 1.031 120.084 119.070 -0.029 0.000 2.800 53 H HA 0.435 4.981 4.556 -0.018 0.000 0.291 53 H C -1.836 173.475 175.328 -0.028 0.000 1.076 53 H CA -1.339 54.695 56.048 -0.023 0.000 1.452 53 H CB 0.638 30.383 29.762 -0.028 0.000 1.461 53 H HN 0.198 nan 8.280 nan 0.000 0.488 54 P HA -0.117 nan 4.420 nan 0.000 0.269 54 P C 1.017 178.360 177.300 0.072 0.000 1.217 54 P CA -0.122 63.021 63.100 0.071 0.000 0.783 54 P CB 0.782 32.527 31.700 0.075 0.000 0.898 55 V N -1.445 118.521 119.914 0.086 0.000 3.217 55 V HA 0.046 4.155 4.120 -0.018 0.000 0.264 55 V C 0.609 176.753 176.094 0.084 0.000 1.135 55 V CA 1.390 63.742 62.300 0.087 0.000 1.142 55 V CB -1.292 30.621 31.823 0.149 0.000 0.754 55 V HN 0.707 nan 8.190 nan 0.000 0.484 56 S N -1.314 114.441 115.700 0.091 0.000 2.655 56 S HA 0.466 4.925 4.470 -0.018 0.000 0.266 56 S C 0.209 174.854 174.600 0.076 0.000 1.149 56 S CA -0.668 57.576 58.200 0.073 0.000 0.818 56 S CB 1.418 64.658 63.200 0.066 0.000 1.130 56 S HN 0.095 nan 8.310 nan 0.000 0.476 57 R N 0.004 120.542 120.500 0.063 0.000 2.189 57 R HA 0.089 4.419 4.340 -0.018 0.000 0.218 57 R C 2.217 178.571 176.300 0.090 0.000 1.074 57 R CA 1.179 57.316 56.100 0.062 0.000 0.991 57 R CB -0.805 29.524 30.300 0.047 0.000 0.883 57 R HN 0.820 nan 8.270 nan 0.000 0.457 58 G N 0.188 109.063 108.800 0.125 0.000 2.448 58 G HA2 -0.233 3.717 3.960 -0.018 0.000 0.219 58 G HA3 -0.233 3.717 3.960 -0.018 0.000 0.219 58 G C 1.269 176.392 174.900 0.372 0.000 1.127 58 G CA 0.998 46.247 45.100 0.249 0.000 0.766 58 G HN 0.209 nan 8.290 nan 0.000 0.552 59 T N 1.787 116.481 114.554 0.233 0.000 2.635 59 T HA -0.123 4.216 4.350 -0.018 0.000 0.267 59 T C 2.812 177.423 174.700 -0.148 0.000 1.040 59 T CA 1.748 63.887 62.100 0.065 0.000 1.156 59 T CB -0.449 68.436 68.868 0.027 0.000 0.863 59 T HN 0.383 nan 8.240 nan 0.000 0.430 60 A N 0.999 123.781 122.820 -0.063 0.000 2.019 60 A HA -0.100 4.209 4.320 -0.018 0.000 0.219 60 A C 2.231 179.808 177.584 -0.011 0.000 1.164 60 A CA 1.832 53.829 52.037 -0.067 0.000 0.644 60 A CB -0.477 18.520 19.000 -0.005 0.000 0.805 60 A HN 0.457 nan 8.150 nan 0.000 0.449 61 K N -0.999 119.420 120.400 0.031 0.000 2.001 61 K HA -0.079 4.231 4.320 -0.018 0.000 0.208 61 K C 1.871 178.464 176.600 -0.010 0.000 1.048 61 K CA 1.368 57.675 56.287 0.033 0.000 0.932 61 K CB -0.283 32.274 32.500 0.095 0.000 0.715 61 K HN 0.348 nan 8.250 nan 0.000 0.437 62 L N 1.592 122.747 121.223 -0.113 0.000 2.083 62 L HA -0.137 4.192 4.340 -0.018 0.000 0.209 62 L C 2.251 179.075 176.870 -0.076 0.000 1.083 62 L CA 1.604 56.259 54.840 -0.308 0.000 0.752 62 L CB -0.560 41.109 42.059 -0.650 0.000 0.899 62 L HN 0.138 nan 8.230 nan 0.000 0.433 63 R N -1.126 119.258 120.500 -0.193 0.000 2.091 63 R HA -0.280 4.049 4.340 -0.018 0.000 0.238 63 R C 2.233 178.567 176.300 0.055 0.000 1.136 63 R CA 2.186 58.211 56.100 -0.127 0.000 0.959 63 R CB -1.151 28.919 30.300 -0.382 0.000 0.856 63 R HN 0.601 nan 8.270 nan 0.000 0.437 64 W N 1.233 122.485 121.300 -0.079 0.000 2.338 64 W HA -0.192 4.457 4.660 -0.018 0.000 0.304 64 W C 2.022 178.568 176.519 0.046 0.000 1.212 64 W CA 1.673 59.006 57.345 -0.020 0.000 1.264 64 W CB -0.351 29.088 29.460 -0.035 0.000 1.142 64 W HN 0.061 nan 8.180 nan 0.000 0.512 65 L N -0.849 120.553 121.223 0.297 0.000 2.005 65 L HA -0.237 4.093 4.340 -0.018 0.000 0.207 65 L C 2.332 179.261 176.870 0.099 0.000 1.072 65 L CA 1.245 56.248 54.840 0.272 0.000 0.744 65 L CB -1.440 40.718 42.059 0.165 0.000 0.895 65 L HN -0.190 nan 8.230 nan 0.000 0.433 66 V N -0.055 119.880 119.914 0.036 0.000 2.282 66 V HA -0.323 3.787 4.120 -0.018 0.000 0.249 66 V C 2.350 178.399 176.094 -0.076 0.000 1.057 66 V CA 2.002 64.295 62.300 -0.012 0.000 1.032 66 V CB -0.593 31.263 31.823 0.054 0.000 0.645 66 V HN 0.465 nan 8.190 nan 0.000 0.447 67 E N -0.356 119.792 120.200 -0.086 0.000 2.267 67 E HA -0.187 4.152 4.350 -0.018 0.000 0.197 67 E C 1.978 178.429 176.600 -0.249 0.000 0.998 67 E CA 0.792 57.103 56.400 -0.148 0.000 0.830 67 E CB -0.103 29.507 29.700 -0.151 0.000 0.751 67 E HN 0.541 nan 8.360 nan 0.000 0.491 68 R N -0.006 120.293 120.500 -0.334 0.000 2.466 68 R HA 0.217 4.547 4.340 -0.018 0.000 0.279 68 R C -0.016 175.908 176.300 -0.627 0.000 0.976 68 R CA -0.084 55.719 56.100 -0.495 0.000 1.081 68 R CB 0.268 30.209 30.300 -0.598 0.000 1.215 68 R HN 0.026 nan 8.270 nan 0.000 0.546 69 R N -1.652 118.624 120.500 -0.375 0.000 3.953 69 R HA -0.222 4.107 4.340 -0.018 0.000 0.340 69 R C 0.056 176.169 176.300 -0.312 0.000 1.195 69 R CA 0.730 56.643 56.100 -0.312 0.000 0.929 69 R CB -2.133 27.987 30.300 -0.298 0.000 1.402 69 R HN 0.184 nan 8.270 nan 0.000 0.540 70 F N -0.487 119.390 119.950 -0.121 0.000 2.259 70 F HA 0.087 4.603 4.527 -0.018 0.000 0.298 70 F C 1.401 177.113 175.800 -0.147 0.000 1.088 70 F CA 1.128 59.069 58.000 -0.098 0.000 1.358 70 F CB 0.383 39.362 39.000 -0.036 0.000 1.040 70 F HN 0.031 nan 8.300 nan 0.000 0.505 71 V N -0.358 119.560 119.914 0.007 0.000 3.012 71 V HA 0.454 4.563 4.120 -0.018 0.000 0.307 71 V C -1.465 174.561 176.094 -0.112 0.000 1.166 71 V CA -0.488 61.752 62.300 -0.100 0.000 0.974 71 V CB 2.312 34.060 31.823 -0.124 0.000 1.040 71 V HN 0.070 nan 8.190 nan 0.000 0.428 72 Q N 5.758 125.482 119.800 -0.127 0.000 3.255 72 Q HA 0.366 4.696 4.340 -0.018 0.000 0.231 72 Q C -2.714 173.217 176.000 -0.115 0.000 0.935 72 Q CA -1.696 54.035 55.803 -0.120 0.000 0.714 72 Q CB 2.003 30.674 28.738 -0.110 0.000 1.345 72 Q HN 0.520 nan 8.270 nan 0.000 0.463 73 P HA -0.011 nan 4.420 nan 0.000 0.264 73 P C -0.735 176.508 177.300 -0.095 0.000 1.173 73 P CA 0.749 63.780 63.100 -0.114 0.000 0.761 73 P CB 0.623 32.233 31.700 -0.151 0.000 0.794 74 I N 0.525 121.053 120.570 -0.071 0.000 2.842 74 I HA 0.502 4.661 4.170 -0.018 0.000 0.297 74 I C 0.711 176.803 176.117 -0.041 0.000 1.380 74 I CA -0.096 61.171 61.300 -0.056 0.000 1.018 74 I CB 1.708 39.679 38.000 -0.048 0.000 1.311 74 I HN 0.676 nan 8.210 nan 0.000 0.439 75 G N 5.538 114.315 108.800 -0.038 0.000 2.651 75 G HA2 -0.356 3.593 3.960 -0.018 0.000 0.315 75 G HA3 -0.356 3.593 3.960 -0.018 0.000 0.315 75 G C -0.056 174.827 174.900 -0.028 0.000 1.258 75 G CA 0.673 45.756 45.100 -0.028 0.000 1.002 75 G HN 0.870 nan 8.290 nan 0.000 0.551 76 K N 0.180 120.572 120.400 -0.013 0.000 2.312 76 K HA 0.520 4.829 4.320 -0.018 0.000 0.287 76 K C -0.301 176.299 176.600 -0.001 0.000 1.062 76 K CA -0.540 55.743 56.287 -0.007 0.000 0.934 76 K CB 0.763 33.270 32.500 0.013 0.000 1.027 76 K HN 0.397 nan 8.250 nan 0.000 0.478 77 V N 4.846 124.749 119.914 -0.018 0.000 2.483 77 V HA 0.361 4.471 4.120 -0.018 0.000 0.295 77 V C -0.565 175.520 176.094 -0.016 0.000 1.035 77 V CA -0.890 61.400 62.300 -0.017 0.000 0.896 77 V CB 1.779 33.578 31.823 -0.040 0.000 0.986 77 V HN 0.524 nan 8.190 nan 0.000 0.447 78 V N 3.168 123.083 119.914 0.002 0.000 2.483 78 V HA 0.444 4.553 4.120 -0.018 0.000 0.297 78 V C -0.903 175.159 176.094 -0.054 0.000 1.027 78 V CA -0.504 61.782 62.300 -0.023 0.000 0.855 78 V CB 1.931 33.798 31.823 0.072 0.000 0.995 78 V HN 0.928 nan 8.190 nan 0.000 0.424 79 D N 4.848 125.195 120.400 -0.087 0.000 2.441 79 D HA 0.439 5.069 4.640 -0.018 0.000 0.231 79 D C -0.486 175.749 176.300 -0.109 0.000 1.073 79 D CA -0.217 53.768 54.000 -0.025 0.000 0.850 79 D CB 0.974 41.797 40.800 0.038 0.000 1.062 79 D HN 0.400 nan 8.370 nan 0.000 0.524 80 L N 2.879 124.005 121.223 -0.160 0.000 2.305 80 L HA 0.501 4.831 4.340 -0.018 0.000 0.281 80 L C 1.406 178.162 176.870 -0.191 0.000 1.085 80 L CA -0.705 53.995 54.840 -0.234 0.000 0.813 80 L CB 1.323 43.125 42.059 -0.428 0.000 1.157 80 L HN 0.710 nan 8.230 nan 0.000 0.436 81 G N 2.033 110.733 108.800 -0.166 0.000 2.351 81 G HA2 -0.272 3.678 3.960 -0.018 0.000 0.297 81 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.297 81 G C 0.782 175.586 174.900 -0.161 0.000 1.054 81 G CA 0.182 45.189 45.100 -0.155 0.000 1.123 81 G HN 1.013 nan 8.290 nan 0.000 0.512 82 C N -0.789 118.438 119.300 -0.121 0.000 2.456 82 C HA 0.487 4.937 4.460 -0.018 0.000 0.279 82 C C 2.698 177.632 174.990 -0.093 0.000 1.427 82 C CA 0.462 59.412 59.018 -0.113 0.000 1.778 82 C CB -1.264 26.418 27.740 -0.096 0.000 1.842 82 C HN 2.426 nan 8.230 nan 0.000 0.531 83 G N 1.711 110.471 108.800 -0.067 0.000 2.651 83 G HA2 -0.353 3.596 3.960 -0.018 0.000 0.315 83 G HA3 -0.353 3.596 3.960 -0.018 0.000 0.315 83 G C 1.054 175.957 174.900 0.006 0.000 1.258 83 G CA 0.888 45.974 45.100 -0.023 0.000 1.002 83 G HN 0.557 nan 8.290 nan 0.000 0.551 84 R N 1.540 122.059 120.500 0.031 0.000 2.115 84 R HA 0.247 4.576 4.340 -0.018 0.000 0.226 84 R C 2.007 178.381 176.300 0.123 0.000 1.100 84 R CA 1.397 57.544 56.100 0.079 0.000 0.980 84 R CB -0.210 30.143 30.300 0.088 0.000 0.875 84 R HN 2.001 nan 8.270 nan 0.000 0.445 85 G N -0.834 108.023 108.800 0.095 0.000 2.157 85 G HA2 -0.152 3.798 3.960 -0.018 0.000 0.118 85 G HA3 -0.152 3.798 3.960 -0.018 0.000 0.118 85 G C 0.723 175.771 174.900 0.246 0.000 1.032 85 G CA -0.107 45.044 45.100 0.085 0.000 0.697 85 G HN 0.406 nan 8.290 nan 0.000 0.495 86 G N 0.028 108.975 108.800 0.245 0.000 2.469 86 G HA2 -0.185 3.765 3.960 -0.018 0.000 0.219 86 G HA3 -0.185 3.765 3.960 -0.018 0.000 0.219 86 G C 1.454 176.628 174.900 0.458 0.000 1.150 86 G CA 1.800 47.093 45.100 0.321 0.000 0.763 86 G HN 0.433 nan 8.290 nan 0.000 0.561 87 W N 1.128 122.502 121.300 0.123 0.000 2.418 87 W HA 0.159 4.807 4.660 -0.020 0.000 0.292 87 W C 3.010 179.595 176.519 0.110 0.000 1.213 87 W CA 0.780 58.206 57.345 0.135 0.000 1.283 87 W CB -0.836 28.671 29.460 0.078 0.000 1.119 87 W HN 0.168 nan 8.180 nan 0.000 0.542 88 S N -0.622 115.228 115.700 0.251 0.000 2.356 88 S HA -0.215 4.245 4.470 -0.018 0.000 0.223 88 S C 1.645 176.259 174.600 0.023 0.000 1.032 88 S CA 1.436 59.656 58.200 0.032 0.000 1.005 88 S CB -0.834 62.270 63.200 -0.159 0.000 0.867 88 S HN 0.180 nan 8.310 nan 0.000 0.449 89 Y N 0.038 120.435 120.300 0.162 0.000 2.224 89 Y HA -0.122 4.419 4.550 -0.015 0.000 0.289 89 Y C 2.309 178.321 175.900 0.187 0.000 1.146 89 Y CA 0.901 59.096 58.100 0.159 0.000 1.182 89 Y CB -0.716 37.844 38.460 0.167 0.000 0.983 89 Y HN 0.337 nan 8.280 nan 0.000 0.524 90 Y N 0.145 120.583 120.300 0.229 0.000 2.200 90 Y HA -0.137 4.402 4.550 -0.017 0.000 0.290 90 Y C 2.372 178.315 175.900 0.071 0.000 1.137 90 Y CA 0.835 59.016 58.100 0.136 0.000 1.163 90 Y CB -0.807 37.711 38.460 0.096 0.000 0.988 90 Y HN 0.027 nan 8.280 nan 0.000 0.518 91 A N 0.553 123.326 122.820 -0.078 0.000 1.940 91 A HA -0.104 4.206 4.320 -0.018 0.000 0.219 91 A C 2.395 179.894 177.584 -0.142 0.000 1.176 91 A CA 1.866 53.785 52.037 -0.195 0.000 0.631 91 A CB -1.427 17.517 19.000 -0.093 0.000 0.814 91 A HN 0.567 nan 8.150 nan 0.000 0.446 92 A N -0.331 122.460 122.820 -0.049 0.000 2.121 92 A HA 0.003 4.313 4.320 -0.018 0.000 0.218 92 A C 2.199 179.743 177.584 -0.067 0.000 1.154 92 A CA 1.995 54.000 52.037 -0.053 0.000 0.679 92 A CB -1.130 17.869 19.000 -0.001 0.000 0.795 92 A HN 0.777 nan 8.150 nan 0.000 0.458 93 T N -2.742 111.809 114.554 -0.006 0.000 3.085 93 T HA 0.243 4.582 4.350 -0.018 0.000 0.263 93 T C 0.663 175.415 174.700 0.086 0.000 1.127 93 T CA 0.239 62.409 62.100 0.115 0.000 1.103 93 T CB -0.477 68.516 68.868 0.207 0.000 0.921 93 T HN 0.348 nan 8.240 nan 0.000 0.510 94 M N 2.068 121.632 119.600 -0.061 0.000 2.209 94 M HA 0.374 4.843 4.480 -0.018 0.000 0.355 94 M C 1.485 177.764 176.300 -0.036 0.000 1.171 94 M CA -0.782 54.473 55.300 -0.076 0.000 1.069 94 M CB 1.963 34.456 32.600 -0.178 0.000 1.622 94 M HN 0.095 nan 8.290 nan 0.000 0.459 95 K N 1.424 121.820 120.400 -0.007 0.000 2.152 95 K HA -0.163 4.146 4.320 -0.018 0.000 0.206 95 K C 0.700 177.283 176.600 -0.027 0.000 1.048 95 K CA 1.657 57.946 56.287 0.003 0.000 0.933 95 K CB -0.186 32.318 32.500 0.006 0.000 0.721 95 K HN 0.572 nan 8.250 nan 0.000 0.447 96 N N 0.952 119.624 118.700 -0.045 0.000 2.463 96 N HA 0.018 4.748 4.740 -0.018 0.000 0.181 96 N C -0.106 175.371 175.510 -0.055 0.000 1.078 96 N CA 0.302 53.323 53.050 -0.048 0.000 0.902 96 N CB 0.204 38.659 38.487 -0.053 0.000 0.970 96 N HN 0.004 nan 8.380 nan 0.000 0.451 97 V N 1.663 121.536 119.914 -0.068 0.000 2.583 97 V HA 0.082 4.191 4.120 -0.018 0.000 0.287 97 V C 1.091 177.142 176.094 -0.072 0.000 1.051 97 V CA 0.104 62.360 62.300 -0.073 0.000 1.010 97 V CB 1.664 33.431 31.823 -0.093 0.000 0.988 97 V HN 0.156 nan 8.190 nan 0.000 0.478 98 Q N 1.998 121.759 119.800 -0.065 0.000 2.369 98 Q HA 0.304 4.634 4.340 -0.018 0.000 0.254 98 Q C 0.324 176.280 176.000 -0.073 0.000 0.858 98 Q CA 0.074 55.836 55.803 -0.068 0.000 0.961 98 Q CB 1.547 30.255 28.738 -0.051 0.000 1.119 98 Q HN 0.741 nan 8.270 nan 0.000 0.538 99 E N 0.988 121.149 120.200 -0.065 0.000 2.287 99 E HA 0.327 4.666 4.350 -0.018 0.000 0.274 99 E C -1.752 174.808 176.600 -0.068 0.000 0.896 99 E CA -0.385 55.977 56.400 -0.064 0.000 0.788 99 E CB 2.549 32.223 29.700 -0.043 0.000 1.244 99 E HN -0.120 nan 8.360 nan 0.000 0.408 100 V N 4.252 124.114 119.914 -0.086 0.000 2.376 100 V HA 0.480 4.590 4.120 -0.018 0.000 0.287 100 V C -0.230 175.782 176.094 -0.136 0.000 1.015 100 V CA -0.817 61.422 62.300 -0.101 0.000 0.834 100 V CB 1.376 33.135 31.823 -0.108 0.000 1.001 100 V HN 0.482 nan 8.190 nan 0.000 0.428 101 R N 3.590 123.995 120.500 -0.159 0.000 2.439 101 R HA 0.763 5.092 4.340 -0.018 0.000 0.310 101 R C -0.178 175.863 176.300 -0.432 0.000 0.955 101 R CA -0.143 55.790 56.100 -0.278 0.000 0.853 101 R CB 1.542 31.714 30.300 -0.213 0.000 1.171 101 R HN 0.836 nan 8.270 nan 0.000 0.449 102 G N 2.834 111.318 108.800 -0.527 0.000 2.448 102 G HA2 0.582 4.532 3.960 -0.018 0.000 0.324 102 G HA3 0.582 4.532 3.960 -0.018 0.000 0.324 102 G C -1.701 172.819 174.900 -0.633 0.000 1.203 102 G CA -0.345 44.477 45.100 -0.465 0.000 0.954 102 G HN 0.415 nan 8.290 nan 0.000 0.480 103 Y N -0.341 119.896 120.300 -0.105 0.000 2.442 103 Y HA 0.737 5.279 4.550 -0.013 0.000 0.344 103 Y C 0.407 176.236 175.900 -0.120 0.000 0.976 103 Y CA -0.870 57.172 58.100 -0.098 0.000 1.040 103 Y CB 2.936 41.332 38.460 -0.106 0.000 1.228 103 Y HN 0.644 nan 8.280 nan 0.000 0.451 104 T N 1.249 115.838 114.554 0.057 0.000 2.889 104 T HA 0.253 4.592 4.350 -0.018 0.000 0.315 104 T C 0.565 175.240 174.700 -0.041 0.000 1.291 104 T CA -0.716 61.370 62.100 -0.024 0.000 1.028 104 T CB 1.742 70.590 68.868 -0.035 0.000 1.235 104 T HN 0.759 nan 8.240 nan 0.000 0.491 105 K N 1.484 121.806 120.400 -0.130 0.000 2.026 105 K HA 0.181 4.491 4.320 -0.018 0.000 0.208 105 K C 1.191 177.720 176.600 -0.118 0.000 1.048 105 K CA 1.524 57.694 56.287 -0.196 0.000 0.929 105 K CB -0.788 31.399 32.500 -0.521 0.000 0.713 105 K HN 1.017 nan 8.250 nan 0.000 0.439 106 G N -0.529 108.226 108.800 -0.075 0.000 2.697 106 G HA2 -0.041 3.908 3.960 -0.018 0.000 0.240 106 G HA3 -0.041 3.908 3.960 -0.018 0.000 0.240 106 G C 0.247 175.195 174.900 0.080 0.000 1.346 106 G CA -0.208 44.912 45.100 0.033 0.000 0.887 106 G HN 0.857 nan 8.290 nan 0.000 0.569 107 G N -1.433 107.423 108.800 0.093 0.000 2.782 107 G HA2 0.257 4.206 3.960 -0.018 0.000 0.228 107 G HA3 0.257 4.206 3.960 -0.018 0.000 0.228 107 G C -1.761 173.221 174.900 0.138 0.000 1.372 107 G CA 0.493 45.655 45.100 0.104 0.000 0.862 107 G HN 1.592 nan 8.290 nan 0.000 0.547 108 P HA 0.308 nan 4.420 nan 0.000 0.260 108 P C 1.042 178.379 177.300 0.061 0.000 1.172 108 P CA 2.010 65.155 63.100 0.075 0.000 0.760 108 P CB 0.180 31.915 31.700 0.059 0.000 0.773 109 G N 1.513 110.306 108.800 -0.011 0.000 2.143 109 G HA2 -0.186 3.764 3.960 -0.018 0.000 0.248 109 G HA3 -0.186 3.764 3.960 -0.018 0.000 0.248 109 G C -0.028 174.685 174.900 -0.311 0.000 0.991 109 G CA -0.147 44.869 45.100 -0.140 0.000 0.689 109 G HN 0.774 nan 8.290 nan 0.000 0.522 110 H N -0.338 118.744 119.070 0.020 0.000 2.865 110 H HA 0.410 4.957 4.556 -0.015 0.000 0.362 110 H C -0.510 174.826 175.328 0.014 0.000 1.114 110 H CA -0.811 55.247 56.048 0.017 0.000 1.208 110 H CB 1.687 31.463 29.762 0.022 0.000 1.727 110 H HN 0.264 nan 8.280 nan 0.000 0.534 111 E N 2.097 122.384 120.200 0.145 0.000 2.324 111 E HA 0.086 4.425 4.350 -0.018 0.000 0.271 111 E C 0.023 176.667 176.600 0.073 0.000 1.028 111 E CA -0.132 56.316 56.400 0.080 0.000 0.890 111 E CB 0.805 30.537 29.700 0.054 0.000 1.004 111 E HN 0.282 nan 8.360 nan 0.000 0.431 112 E N 3.658 123.894 120.200 0.060 0.000 2.313 112 E HA 0.247 4.587 4.350 -0.018 0.000 0.272 112 E C -2.165 174.464 176.600 0.049 0.000 1.038 112 E CA -2.283 54.147 56.400 0.051 0.000 0.863 112 E CB 0.392 30.121 29.700 0.048 0.000 1.060 112 E HN 0.263 nan 8.360 nan 0.000 0.402 113 P HA 0.030 nan 4.420 nan 0.000 0.266 113 P C -0.410 176.938 177.300 0.081 0.000 1.195 113 P CA 0.441 63.571 63.100 0.050 0.000 0.768 113 P CB 0.416 32.132 31.700 0.025 0.000 0.838 114 M N 3.553 123.233 119.600 0.134 0.000 2.253 114 M HA 0.323 4.792 4.480 -0.018 0.000 0.314 114 M C -1.199 175.231 176.300 0.217 0.000 1.019 114 M CA -0.857 54.527 55.300 0.140 0.000 0.932 114 M CB 0.915 33.587 32.600 0.120 0.000 1.606 114 M HN 0.133 nan 8.290 nan 0.000 0.430 115 L N 6.163 127.464 121.223 0.130 0.000 2.315 115 L HA 0.346 4.676 4.340 -0.018 0.000 0.283 115 L C -0.305 176.542 176.870 -0.037 0.000 1.089 115 L CA -0.031 54.882 54.840 0.120 0.000 0.833 115 L CB 0.519 42.609 42.059 0.051 0.000 1.170 115 L HN 0.692 nan 8.230 nan 0.000 0.442 116 M N 2.686 122.185 119.600 -0.168 0.000 2.690 116 M HA 0.306 4.776 4.480 -0.018 0.000 0.302 116 M C -0.356 175.631 176.300 -0.521 0.000 1.234 116 M CA -0.377 54.667 55.300 -0.426 0.000 0.853 116 M CB 2.256 34.445 32.600 -0.685 0.000 1.748 116 M HN 0.493 nan 8.290 nan 0.000 0.469 117 Q N 0.830 120.285 119.800 -0.576 0.000 2.302 117 Q HA 0.227 4.557 4.340 -0.018 0.000 0.332 117 Q C -0.191 175.633 176.000 -0.293 0.000 0.913 117 Q CA -0.349 54.915 55.803 -0.898 0.000 1.098 117 Q CB 0.433 28.590 28.738 -0.970 0.000 1.236 117 Q HN 0.734 nan 8.270 nan 0.000 0.436 118 S N -0.435 115.186 115.700 -0.132 0.000 2.579 118 S HA 0.040 4.500 4.470 -0.018 0.000 0.275 118 S C -0.105 174.703 174.600 0.347 0.000 1.345 118 S CA -0.709 57.539 58.200 0.079 0.000 1.031 118 S CB 0.485 63.692 63.200 0.012 0.000 0.892 118 S HN 0.384 nan 8.310 nan 0.000 0.529 119 Y N 2.311 122.729 120.300 0.197 0.000 2.887 119 Y HA 0.265 4.805 4.550 -0.016 0.000 0.350 119 Y C 1.447 177.463 175.900 0.194 0.000 1.294 119 Y CA 1.254 59.471 58.100 0.196 0.000 1.622 119 Y CB -0.799 37.724 38.460 0.105 0.000 1.201 119 Y HN 1.263 nan 8.280 nan 0.000 0.546 120 G N 5.613 114.188 108.800 -0.375 0.000 2.176 120 G HA2 -0.320 3.629 3.960 -0.018 0.000 0.232 120 G HA3 -0.320 3.629 3.960 -0.018 0.000 0.232 120 G C 0.993 175.794 174.900 -0.164 0.000 0.986 120 G CA 0.237 45.074 45.100 -0.438 0.000 0.643 120 G HN 1.003 nan 8.290 nan 0.000 0.522 121 W N 2.566 123.879 121.300 0.021 0.000 2.292 121 W HA -0.292 4.357 4.660 -0.018 0.000 0.304 121 W C 1.703 178.261 176.519 0.066 0.000 1.228 121 W CA 1.699 59.143 57.345 0.164 0.000 1.241 121 W CB -1.500 28.073 29.460 0.189 0.000 1.142 121 W HN 0.567 nan 8.180 nan 0.000 0.520 122 N N 3.066 121.294 118.700 -0.787 0.000 2.348 122 N HA -0.228 4.502 4.740 -0.018 0.000 0.185 122 N C 1.652 176.976 175.510 -0.311 0.000 1.019 122 N CA 2.287 54.905 53.050 -0.721 0.000 0.880 122 N CB -1.229 36.689 38.487 -0.948 0.000 0.965 122 N HN 0.617 nan 8.380 nan 0.000 0.437 123 I N -2.135 118.292 120.570 -0.238 0.000 3.883 123 I HA 0.238 4.398 4.170 -0.018 0.000 0.326 123 I C -0.192 175.859 176.117 -0.110 0.000 1.283 123 I CA -0.375 60.831 61.300 -0.157 0.000 1.161 123 I CB 0.156 38.063 38.000 -0.155 0.000 1.012 123 I HN -0.260 nan 8.210 nan 0.000 0.421 124 V N 1.932 121.797 119.914 -0.082 0.000 2.583 124 V HA 0.249 4.359 4.120 -0.018 0.000 0.287 124 V C 0.199 176.240 176.094 -0.088 0.000 1.051 124 V CA 0.281 62.517 62.300 -0.107 0.000 1.010 124 V CB 1.058 32.779 31.823 -0.170 0.000 0.988 124 V HN 0.378 nan 8.190 nan 0.000 0.478 125 T N 6.526 121.005 114.554 -0.125 0.000 3.008 125 T HA 0.490 4.829 4.350 -0.018 0.000 0.328 125 T C -0.373 174.230 174.700 -0.163 0.000 1.020 125 T CA -0.330 61.708 62.100 -0.104 0.000 1.043 125 T CB 0.644 69.463 68.868 -0.082 0.000 1.010 125 T HN 0.474 nan 8.240 nan 0.000 0.466 126 M N 2.958 122.478 119.600 -0.134 0.000 2.318 126 M HA 0.504 4.974 4.480 -0.018 0.000 0.347 126 M C -0.079 176.175 176.300 -0.076 0.000 1.175 126 M CA -0.562 54.649 55.300 -0.148 0.000 1.075 126 M CB 1.627 34.153 32.600 -0.124 0.000 1.614 126 M HN 0.197 nan 8.290 nan 0.000 0.456 127 K N 1.302 121.665 120.400 -0.062 0.000 2.426 127 K HA 0.494 4.804 4.320 -0.018 0.000 0.254 127 K C -0.943 175.705 176.600 0.079 0.000 0.936 127 K CA -0.468 55.847 56.287 0.046 0.000 0.801 127 K CB 2.510 35.092 32.500 0.138 0.000 1.139 127 K HN 0.622 nan 8.250 nan 0.000 0.424 128 S N 0.224 115.961 115.700 0.062 0.000 2.745 128 S HA 0.614 5.074 4.470 -0.018 0.000 0.292 128 S C 0.766 175.400 174.600 0.056 0.000 1.133 128 S CA 0.624 58.854 58.200 0.051 0.000 0.998 128 S CB 0.989 64.212 63.200 0.038 0.000 1.087 128 S HN 0.905 nan 8.310 nan 0.000 0.551 129 G N -0.039 108.782 108.800 0.036 0.000 2.160 129 G HA2 -0.177 3.772 3.960 -0.018 0.000 0.251 129 G HA3 -0.177 3.772 3.960 -0.018 0.000 0.251 129 G C -0.244 174.680 174.900 0.040 0.000 1.008 129 G CA 0.276 45.395 45.100 0.033 0.000 0.724 129 G HN 0.988 nan 8.290 nan 0.000 0.514 130 V N 0.555 120.493 119.914 0.040 0.000 2.409 130 V HA 0.530 4.640 4.120 -0.018 0.000 0.291 130 V C -0.460 175.637 176.094 0.006 0.000 1.020 130 V CA -0.931 61.392 62.300 0.037 0.000 0.848 130 V CB 1.946 33.807 31.823 0.063 0.000 0.990 130 V HN 0.284 nan 8.190 nan 0.000 0.430 131 D N 3.725 124.151 120.400 0.044 0.000 2.443 131 D HA 0.204 4.833 4.640 -0.018 0.000 0.221 131 D C 1.156 177.423 176.300 -0.055 0.000 1.097 131 D CA -0.355 53.666 54.000 0.034 0.000 0.865 131 D CB 1.899 42.839 40.800 0.234 0.000 1.034 131 D HN 0.393 nan 8.370 nan 0.000 0.511 132 V N 2.341 122.118 119.914 -0.227 0.000 2.660 132 V HA -0.242 3.868 4.120 -0.018 0.000 0.257 132 V C 1.787 177.713 176.094 -0.279 0.000 1.088 132 V CA 1.206 63.338 62.300 -0.281 0.000 1.106 132 V CB -1.221 30.333 31.823 -0.448 0.000 0.686 132 V HN 0.344 nan 8.190 nan 0.000 0.481 133 F N 0.094 119.884 119.950 -0.267 0.000 2.546 133 F HA 0.117 4.632 4.527 -0.019 0.000 0.298 133 F C 1.512 176.895 175.800 -0.696 0.000 1.120 133 F CA 0.836 58.526 58.000 -0.516 0.000 1.456 133 F CB -0.614 37.922 39.000 -0.774 0.000 1.088 133 F HN 0.303 nan 8.300 nan 0.000 0.572 134 Y N -1.351 119.049 120.300 0.167 0.000 2.717 134 Y HA 0.275 4.810 4.550 -0.024 0.000 0.250 134 Y C 0.409 176.333 175.900 0.040 0.000 1.149 134 Y CA -1.341 56.816 58.100 0.094 0.000 1.211 134 Y CB -0.079 38.425 38.460 0.075 0.000 1.289 134 Y HN -0.311 nan 8.280 nan 0.000 0.552 135 K N 2.830 123.302 120.400 0.119 0.000 2.253 135 K HA 0.422 4.732 4.320 -0.018 0.000 0.277 135 K C -3.003 173.609 176.600 0.020 0.000 1.053 135 K CA -2.326 53.992 56.287 0.051 0.000 0.892 135 K CB 0.620 33.112 32.500 -0.014 0.000 1.102 135 K HN -0.139 nan 8.250 nan 0.000 0.469 136 P HA -0.021 nan 4.420 nan 0.000 0.264 136 P C -0.832 176.193 177.300 -0.459 0.000 1.193 136 P CA -0.019 62.964 63.100 -0.195 0.000 0.763 136 P CB 0.577 32.199 31.700 -0.131 0.000 0.810 137 S N 2.153 117.377 115.700 -0.794 0.000 2.568 137 S HA 0.142 4.602 4.470 -0.018 0.000 0.282 137 S C 0.027 174.110 174.600 -0.862 0.000 1.338 137 S CA -0.306 56.941 58.200 -1.588 0.000 1.045 137 S CB 0.573 62.962 63.200 -1.353 0.000 0.873 137 S HN 0.424 nan 8.310 nan 0.000 0.516 138 E N 0.714 120.459 120.200 -0.759 0.000 2.320 138 E HA 0.480 4.820 4.350 -0.018 0.000 0.264 138 E C -0.420 176.167 176.600 -0.022 0.000 0.923 138 E CA -0.958 55.349 56.400 -0.155 0.000 0.796 138 E CB 1.547 31.322 29.700 0.125 0.000 1.262 138 E HN 0.624 nan 8.360 nan 0.000 0.428 139 I N 1.679 122.259 120.570 0.016 0.000 2.754 139 I HA 0.047 4.206 4.170 -0.018 0.000 0.285 139 I C 0.357 176.533 176.117 0.099 0.000 1.166 139 I CA 0.588 61.913 61.300 0.042 0.000 1.417 139 I CB 0.395 38.410 38.000 0.026 0.000 1.382 139 I HN 0.477 nan 8.210 nan 0.000 0.588 140 S N 2.568 118.323 115.700 0.093 0.000 2.565 140 S HA 0.329 4.789 4.470 -0.018 0.000 0.269 140 S C -0.425 174.212 174.600 0.062 0.000 1.153 140 S CA -0.896 57.361 58.200 0.094 0.000 0.835 140 S CB 2.032 65.319 63.200 0.145 0.000 1.122 140 S HN 0.588 nan 8.310 nan 0.000 0.462 141 D N 1.060 121.485 120.400 0.042 0.000 2.324 141 D HA 0.181 4.811 4.640 -0.018 0.000 0.212 141 D C -0.098 176.215 176.300 0.023 0.000 0.984 141 D CA 1.044 55.060 54.000 0.026 0.000 0.885 141 D CB 0.468 41.272 40.800 0.008 0.000 0.996 141 D HN 0.663 nan 8.370 nan 0.000 0.505 142 T N 1.067 115.635 114.554 0.023 0.000 2.879 142 T HA 0.503 4.843 4.350 -0.018 0.000 0.290 142 T C -0.628 174.095 174.700 0.038 0.000 0.993 142 T CA -0.568 61.542 62.100 0.017 0.000 0.975 142 T CB 2.403 71.260 68.868 -0.019 0.000 0.981 142 T HN -0.097 nan 8.240 nan 0.000 0.439 143 L N 4.599 125.857 121.223 0.058 0.000 2.319 143 L HA 0.680 5.010 4.340 -0.018 0.000 0.281 143 L C -1.446 175.464 176.870 0.067 0.000 1.005 143 L CA -0.673 54.195 54.840 0.047 0.000 0.828 143 L CB 0.561 42.639 42.059 0.032 0.000 1.227 143 L HN 0.589 nan 8.230 nan 0.000 0.415 144 L N 4.772 126.041 121.223 0.077 0.000 2.330 144 L HA 0.706 5.035 4.340 -0.018 0.000 0.271 144 L C -0.827 176.162 176.870 0.198 0.000 1.013 144 L CA -0.798 54.173 54.840 0.219 0.000 0.816 144 L CB 1.968 44.221 42.059 0.323 0.000 1.287 144 L HN 0.688 nan 8.230 nan 0.000 0.435 145 C N 1.243 120.749 119.300 0.345 0.000 2.871 145 C HA 0.368 4.818 4.460 -0.018 0.000 0.378 145 C C -0.728 174.330 174.990 0.115 0.000 1.052 145 C CA -0.457 58.626 59.018 0.108 0.000 1.250 145 C CB 1.352 29.085 27.740 -0.011 0.000 1.689 145 C HN 0.924 nan 8.230 nan 0.000 0.506 146 D N 4.008 124.309 120.400 -0.166 0.000 2.819 146 D HA 0.383 5.012 4.640 -0.018 0.000 0.326 146 D C -0.018 176.169 176.300 -0.189 0.000 1.408 146 D CA 0.062 53.891 54.000 -0.285 0.000 0.811 146 D CB 0.062 40.296 40.800 -0.942 0.000 1.148 146 D HN 0.632 nan 8.370 nan 0.000 0.457 147 I N 0.295 120.792 120.570 -0.122 0.000 2.440 147 I HA 0.629 4.789 4.170 -0.018 0.000 0.294 147 I C 0.684 176.782 176.117 -0.032 0.000 0.995 147 I CA -0.359 60.891 61.300 -0.083 0.000 1.306 147 I CB 1.821 39.754 38.000 -0.113 0.000 1.407 147 I HN 0.140 nan 8.210 nan 0.000 0.501 148 G N 4.736 113.538 108.800 0.003 0.000 1.950 148 G HA2 0.107 4.057 3.960 -0.018 0.000 0.231 148 G HA3 0.107 4.057 3.960 -0.018 0.000 0.231 148 G C -1.404 173.516 174.900 0.034 0.000 1.685 148 G CA -0.815 44.297 45.100 0.020 0.000 0.922 148 G HN 0.586 nan 8.290 nan 0.000 0.717 149 E N 1.373 121.603 120.200 0.050 0.000 2.166 149 E HA 0.581 4.921 4.350 -0.018 0.000 0.275 149 E C 0.381 177.012 176.600 0.052 0.000 0.941 149 E CA -0.619 55.812 56.400 0.051 0.000 0.784 149 E CB 1.717 31.451 29.700 0.057 0.000 1.115 149 E HN 0.391 nan 8.360 nan 0.000 0.399 150 S N 1.410 117.146 115.700 0.060 0.000 2.589 150 S HA 0.294 4.754 4.470 -0.018 0.000 0.265 150 S C -0.145 174.490 174.600 0.058 0.000 1.342 150 S CA -0.241 58.006 58.200 0.078 0.000 1.005 150 S CB 0.924 64.183 63.200 0.098 0.000 0.909 150 S HN 0.449 nan 8.310 nan 0.000 0.555 151 S N 0.382 116.120 115.700 0.063 0.000 2.560 151 S HA 0.396 4.855 4.470 -0.018 0.000 0.283 151 S C -2.736 171.887 174.600 0.038 0.000 1.141 151 S CA -1.072 57.151 58.200 0.038 0.000 0.902 151 S CB 1.150 64.368 63.200 0.031 0.000 1.104 151 S HN 0.294 nan 8.310 nan 0.000 0.454 152 P HA 0.047 nan 4.420 nan 0.000 0.228 152 P C 0.179 177.484 177.300 0.008 0.000 1.151 152 P CA 0.556 63.649 63.100 -0.012 0.000 0.770 152 P CB 0.105 31.776 31.700 -0.048 0.000 0.786 153 S N -0.704 115.008 115.700 0.020 0.000 2.475 153 S HA 0.522 4.981 4.470 -0.018 0.000 0.281 153 S C 1.328 175.961 174.600 0.054 0.000 1.198 153 S CA -0.302 57.915 58.200 0.029 0.000 1.063 153 S CB 0.659 63.867 63.200 0.013 0.000 0.972 153 S HN 0.039 nan 8.310 nan 0.000 0.486 154 A N 4.442 127.311 122.820 0.083 0.000 2.014 154 A HA 0.073 4.382 4.320 -0.018 0.000 0.218 154 A C 1.766 179.359 177.584 0.016 0.000 1.163 154 A CA 1.156 53.252 52.037 0.099 0.000 0.652 154 A CB -0.545 18.583 19.000 0.213 0.000 0.808 154 A HN 0.816 nan 8.150 nan 0.000 0.449 155 E N 0.156 120.366 120.200 0.017 0.000 2.107 155 E HA -0.046 4.294 4.350 -0.018 0.000 0.191 155 E C 1.754 178.345 176.600 -0.015 0.000 0.982 155 E CA 0.840 57.237 56.400 -0.005 0.000 0.809 155 E CB -0.296 29.405 29.700 0.001 0.000 0.756 155 E HN 0.676 nan 8.360 nan 0.000 0.459 156 I N 0.514 121.081 120.570 -0.005 0.000 2.142 156 I HA -0.271 3.888 4.170 -0.018 0.000 0.240 156 I C 2.298 178.406 176.117 -0.014 0.000 1.078 156 I CA 1.268 62.563 61.300 -0.008 0.000 1.343 156 I CB -0.165 37.837 38.000 0.002 0.000 1.046 156 I HN 0.121 nan 8.210 nan 0.000 0.405 157 E N 0.710 120.904 120.200 -0.009 0.000 2.118 157 E HA -0.295 4.044 4.350 -0.018 0.000 0.195 157 E C 2.014 178.574 176.600 -0.066 0.000 0.992 157 E CA 1.517 57.903 56.400 -0.023 0.000 0.804 157 E CB 0.008 29.704 29.700 -0.007 0.000 0.741 157 E HN 0.372 nan 8.360 nan 0.000 0.458 158 E N -0.002 120.147 120.200 -0.085 0.000 2.012 158 E HA -0.321 4.018 4.350 -0.018 0.000 0.197 158 E C 2.126 178.685 176.600 -0.067 0.000 1.007 158 E CA 1.585 57.925 56.400 -0.100 0.000 0.816 158 E CB -0.054 29.595 29.700 -0.086 0.000 0.762 158 E HN 0.079 nan 8.360 nan 0.000 0.451 159 Q N 0.544 120.314 119.800 -0.050 0.000 2.124 159 Q HA -0.116 4.214 4.340 -0.018 0.000 0.202 159 Q C 2.109 178.083 176.000 -0.044 0.000 0.977 159 Q CA 1.612 57.387 55.803 -0.046 0.000 0.850 159 Q CB -0.051 28.661 28.738 -0.043 0.000 0.901 159 Q HN 0.208 nan 8.270 nan 0.000 0.429 160 R N -1.162 119.318 120.500 -0.033 0.000 2.083 160 R HA -0.118 4.211 4.340 -0.018 0.000 0.237 160 R C 2.251 178.558 176.300 0.011 0.000 1.137 160 R CA 1.807 57.901 56.100 -0.011 0.000 0.951 160 R CB -0.547 29.757 30.300 0.008 0.000 0.851 160 R HN 0.277 nan 8.270 nan 0.000 0.434 161 T N 1.574 116.119 114.554 -0.015 0.000 2.746 161 T HA -0.095 4.245 4.350 -0.018 0.000 0.267 161 T C 1.898 176.595 174.700 -0.005 0.000 1.039 161 T CA 1.030 63.119 62.100 -0.018 0.000 1.142 161 T CB -0.152 68.675 68.868 -0.070 0.000 0.866 161 T HN 0.127 nan 8.240 nan 0.000 0.444 162 L N 0.402 121.611 121.223 -0.024 0.000 2.083 162 L HA -0.069 4.261 4.340 -0.018 0.000 0.209 162 L C 2.893 179.769 176.870 0.010 0.000 1.083 162 L CA 1.238 56.067 54.840 -0.017 0.000 0.752 162 L CB -0.431 41.607 42.059 -0.034 0.000 0.899 162 L HN 0.160 nan 8.230 nan 0.000 0.433 163 R N 0.589 121.088 120.500 -0.001 0.000 2.073 163 R HA -0.179 4.150 4.340 -0.018 0.000 0.234 163 R C 2.305 178.716 176.300 0.184 0.000 1.134 163 R CA 1.613 57.709 56.100 -0.007 0.000 0.952 163 R CB -0.256 29.931 30.300 -0.189 0.000 0.850 163 R HN 0.281 nan 8.270 nan 0.000 0.433 164 I N 0.816 121.517 120.570 0.219 0.000 2.179 164 I HA -0.322 3.837 4.170 -0.018 0.000 0.242 164 I C 2.273 178.483 176.117 0.155 0.000 1.088 164 I CA 1.228 62.671 61.300 0.238 0.000 1.357 164 I CB -0.231 37.853 38.000 0.140 0.000 1.051 164 I HN 0.219 nan 8.210 nan 0.000 0.409 165 L N 0.283 121.569 121.223 0.105 0.000 2.042 165 L HA -0.257 4.072 4.340 -0.018 0.000 0.210 165 L C 2.615 179.555 176.870 0.116 0.000 1.076 165 L CA 1.600 56.495 54.840 0.092 0.000 0.749 165 L CB -0.593 41.479 42.059 0.022 0.000 0.893 165 L HN 0.307 nan 8.230 nan 0.000 0.432 166 E N 0.500 120.763 120.200 0.105 0.000 2.085 166 E HA -0.301 4.039 4.350 -0.018 0.000 0.194 166 E C 2.135 178.825 176.600 0.151 0.000 0.994 166 E CA 2.054 58.520 56.400 0.109 0.000 0.801 166 E CB 0.001 29.748 29.700 0.079 0.000 0.743 166 E HN 0.513 nan 8.360 nan 0.000 0.453 167 M N -0.304 119.414 119.600 0.196 0.000 2.334 167 M HA -0.007 4.463 4.480 -0.018 0.000 0.266 167 M C 2.033 178.489 176.300 0.260 0.000 1.082 167 M CA 1.401 56.840 55.300 0.230 0.000 1.141 167 M CB -0.467 32.304 32.600 0.285 0.000 1.380 167 M HN 0.022 nan 8.290 nan 0.000 0.440 168 V N -1.642 118.385 119.914 0.188 0.000 2.626 168 V HA -0.110 3.999 4.120 -0.018 0.000 0.252 168 V C 2.431 178.613 176.094 0.146 0.000 1.067 168 V CA 1.946 64.341 62.300 0.159 0.000 1.081 168 V CB -1.836 30.033 31.823 0.077 0.000 0.686 168 V HN 0.741 nan 8.190 nan 0.000 0.468 169 S N 0.754 116.552 115.700 0.163 0.000 2.370 169 S HA -0.287 4.173 4.470 -0.018 0.000 0.226 169 S C 1.795 176.470 174.600 0.126 0.000 1.033 169 S CA 2.001 60.306 58.200 0.174 0.000 1.011 169 S CB -0.754 62.618 63.200 0.288 0.000 0.852 169 S HN 0.753 nan 8.310 nan 0.000 0.457 170 D N -0.084 120.390 120.400 0.124 0.000 2.144 170 D HA -0.112 4.517 4.640 -0.018 0.000 0.199 170 D C 1.476 177.725 176.300 -0.086 0.000 0.984 170 D CA 1.159 55.164 54.000 0.008 0.000 0.834 170 D CB -0.348 40.419 40.800 -0.056 0.000 0.955 170 D HN 0.628 nan 8.370 nan 0.000 0.465 171 W N 0.613 121.874 121.300 -0.066 0.000 2.388 171 W HA -0.042 4.621 4.660 0.005 0.000 0.294 171 W C 2.169 178.596 176.519 -0.154 0.000 1.212 171 W CA -0.121 57.171 57.345 -0.088 0.000 1.271 171 W CB -0.519 28.890 29.460 -0.086 0.000 1.126 171 W HN -0.039 nan 8.180 nan 0.000 0.535 172 L N 0.368 121.535 121.223 -0.092 0.000 2.109 172 L HA -0.161 4.169 4.340 -0.018 0.000 0.207 172 L C 2.567 179.293 176.870 -0.240 0.000 1.086 172 L CA 2.072 56.641 54.840 -0.451 0.000 0.760 172 L CB -1.653 39.615 42.059 -1.318 0.000 0.910 172 L HN 0.011 nan 8.230 nan 0.000 0.437 173 S N -1.278 114.419 115.700 -0.005 0.000 2.500 173 S HA -0.180 4.279 4.470 -0.018 0.000 0.239 173 S C 1.949 176.598 174.600 0.083 0.000 0.989 173 S CA 0.582 58.891 58.200 0.183 0.000 0.951 173 S CB -0.423 62.885 63.200 0.180 0.000 0.759 173 S HN 0.224 nan 8.310 nan 0.000 0.523 174 R N 1.090 121.601 120.500 0.019 0.000 2.320 174 R HA 0.307 4.636 4.340 -0.018 0.000 0.211 174 R C 1.438 177.760 176.300 0.036 0.000 0.931 174 R CA 0.509 56.614 56.100 0.009 0.000 1.071 174 R CB -0.617 29.669 30.300 -0.024 0.000 1.025 174 R HN 0.584 nan 8.270 nan 0.000 0.495 175 G N 0.044 108.878 108.800 0.056 0.000 2.132 175 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.234 175 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.234 175 G C -2.111 172.827 174.900 0.062 0.000 0.989 175 G CA -0.072 45.072 45.100 0.072 0.000 0.676 175 G HN 0.312 nan 8.290 nan 0.000 0.522 176 P HA 0.346 nan 4.420 nan 0.000 0.276 176 P C 0.455 177.811 177.300 0.093 0.000 1.243 176 P CA -0.106 63.030 63.100 0.060 0.000 0.768 176 P CB 1.359 33.094 31.700 0.059 0.000 0.856 177 K N 1.082 121.530 120.400 0.079 0.000 2.356 177 K HA 0.117 4.427 4.320 -0.018 0.000 0.195 177 K C 0.530 177.144 176.600 0.024 0.000 1.037 177 K CA 0.595 56.933 56.287 0.085 0.000 1.014 177 K CB 0.549 33.080 32.500 0.052 0.000 0.815 177 K HN 0.511 nan 8.250 nan 0.000 0.507 178 E N 1.079 121.279 120.200 -0.001 0.000 2.151 178 E HA 0.306 4.646 4.350 -0.018 0.000 0.275 178 E C -0.458 176.131 176.600 -0.019 0.000 0.936 178 E CA -0.581 55.763 56.400 -0.095 0.000 0.777 178 E CB 0.958 30.609 29.700 -0.081 0.000 1.108 178 E HN -0.051 nan 8.360 nan 0.000 0.401 179 F N -0.295 119.565 119.950 -0.150 0.000 2.686 179 F HA 0.633 5.150 4.527 -0.017 0.000 0.311 179 F C -1.316 174.378 175.800 -0.177 0.000 1.128 179 F CA -1.446 56.440 58.000 -0.190 0.000 0.946 179 F CB 1.232 40.048 39.000 -0.306 0.000 1.336 179 F HN 0.346 nan 8.300 nan 0.000 0.457 180 C N 3.587 123.022 119.300 0.225 0.000 2.727 180 C HA 0.804 5.253 4.460 -0.018 0.000 0.369 180 C C -1.684 173.530 174.990 0.373 0.000 1.067 180 C CA -0.383 58.769 59.018 0.223 0.000 1.273 180 C CB -0.379 27.379 27.740 0.030 0.000 1.778 180 C HN 0.712 nan 8.230 nan 0.000 0.467 181 I N 4.942 125.759 120.570 0.412 0.000 2.436 181 I HA 0.418 4.578 4.170 -0.018 0.000 0.289 181 I C 0.059 176.369 176.117 0.321 0.000 1.010 181 I CA -0.202 61.319 61.300 0.368 0.000 1.098 181 I CB 1.629 39.819 38.000 0.317 0.000 1.266 181 I HN 0.546 nan 8.210 nan 0.000 0.434 182 K N 6.600 127.094 120.400 0.157 0.000 2.402 182 K HA 0.226 4.535 4.320 -0.018 0.000 0.285 182 K C -0.684 175.824 176.600 -0.152 0.000 1.054 182 K CA -0.220 55.868 56.287 -0.332 0.000 1.001 182 K CB 0.364 32.694 32.500 -0.284 0.000 0.946 182 K HN 0.425 nan 8.250 nan 0.000 0.473 183 I N 7.493 127.956 120.570 -0.179 0.000 2.291 183 I HA -0.033 4.126 4.170 -0.018 0.000 0.290 183 I C 1.085 177.124 176.117 -0.131 0.000 1.050 183 I CA -0.367 60.876 61.300 -0.096 0.000 1.245 183 I CB 0.340 38.308 38.000 -0.054 0.000 1.405 183 I HN 0.753 nan 8.210 nan 0.000 0.478 184 L N 7.054 128.219 121.223 -0.096 0.000 1.976 184 L HA -0.063 4.266 4.340 -0.018 0.000 0.209 184 L C 1.076 177.909 176.870 -0.063 0.000 1.071 184 L CA 1.969 56.772 54.840 -0.061 0.000 0.746 184 L CB -0.054 41.987 42.059 -0.029 0.000 0.890 184 L HN 0.695 nan 8.230 nan 0.000 0.432 185 C N 2.169 121.384 119.300 -0.143 0.000 2.621 185 C HA 0.509 4.958 4.460 -0.018 0.000 0.272 185 C C -1.438 173.313 174.990 -0.398 0.000 1.119 185 C CA -1.289 57.533 59.018 -0.326 0.000 1.593 185 C CB -0.093 27.437 27.740 -0.350 0.000 1.749 185 C HN 0.467 nan 8.230 nan 0.000 0.420 186 P HA -0.009 nan 4.420 nan 0.000 0.245 186 P C 0.503 177.655 177.300 -0.247 0.000 1.206 186 P CA 0.826 63.785 63.100 -0.236 0.000 0.781 186 P CB -0.214 31.413 31.700 -0.122 0.000 0.994 187 Y N -3.049 117.080 120.300 -0.285 0.000 2.466 187 Y HA 0.383 4.923 4.550 -0.017 0.000 0.272 187 Y C 0.959 176.787 175.900 -0.120 0.000 1.169 187 Y CA -0.817 57.132 58.100 -0.252 0.000 1.285 187 Y CB -0.798 37.428 38.460 -0.388 0.000 1.078 187 Y HN -0.261 nan 8.280 nan 0.000 0.523 188 M N 3.260 122.699 119.600 -0.267 0.000 2.249 188 M HA 0.194 4.663 4.480 -0.018 0.000 0.351 188 M C -1.478 174.778 176.300 -0.074 0.000 1.180 188 M CA -2.621 52.600 55.300 -0.132 0.000 1.127 188 M CB 0.934 33.408 32.600 -0.210 0.000 1.546 188 M HN -0.031 nan 8.290 nan 0.000 0.461 189 P HA -0.147 nan 4.420 nan 0.000 0.217 189 P C 0.788 178.065 177.300 -0.039 0.000 1.150 189 P CA 1.649 64.736 63.100 -0.021 0.000 0.832 189 P CB 0.137 31.835 31.700 -0.003 0.000 0.787 190 K N -0.352 120.020 120.400 -0.046 0.000 2.097 190 K HA -0.032 4.278 4.320 -0.018 0.000 0.205 190 K C 2.142 178.701 176.600 -0.068 0.000 1.050 190 K CA 0.991 57.248 56.287 -0.050 0.000 0.938 190 K CB -0.602 31.871 32.500 -0.045 0.000 0.718 190 K HN 0.015 nan 8.250 nan 0.000 0.442 191 V N 1.738 121.597 119.914 -0.092 0.000 2.358 191 V HA -0.223 3.886 4.120 -0.018 0.000 0.246 191 V C 2.179 178.204 176.094 -0.115 0.000 1.047 191 V CA 1.495 63.727 62.300 -0.113 0.000 1.035 191 V CB -0.363 31.368 31.823 -0.153 0.000 0.658 191 V HN 0.241 nan 8.190 nan 0.000 0.452 192 I N 0.865 121.376 120.570 -0.098 0.000 2.127 192 I HA -0.302 3.857 4.170 -0.018 0.000 0.241 192 I C 2.775 178.845 176.117 -0.080 0.000 1.075 192 I CA 2.233 63.483 61.300 -0.084 0.000 1.334 192 I CB -0.477 37.493 38.000 -0.051 0.000 1.040 192 I HN 0.535 nan 8.210 nan 0.000 0.405 193 E N 1.097 121.260 120.200 -0.062 0.000 2.110 193 E HA -0.314 4.025 4.350 -0.018 0.000 0.193 193 E C 2.052 178.610 176.600 -0.070 0.000 0.988 193 E CA 1.302 57.670 56.400 -0.054 0.000 0.804 193 E CB -0.289 29.389 29.700 -0.038 0.000 0.745 193 E HN 0.253 nan 8.360 nan 0.000 0.458 194 K N 1.455 121.806 120.400 -0.082 0.000 2.026 194 K HA -0.060 4.249 4.320 -0.018 0.000 0.208 194 K C 2.149 178.658 176.600 -0.152 0.000 1.048 194 K CA 1.235 57.466 56.287 -0.093 0.000 0.929 194 K CB -0.391 32.059 32.500 -0.083 0.000 0.713 194 K HN 0.226 nan 8.250 nan 0.000 0.439 195 L N 0.521 121.619 121.223 -0.207 0.000 2.083 195 L HA -0.184 4.146 4.340 -0.018 0.000 0.209 195 L C 2.289 179.009 176.870 -0.249 0.000 1.083 195 L CA 1.543 56.179 54.840 -0.340 0.000 0.752 195 L CB -0.415 41.440 42.059 -0.341 0.000 0.899 195 L HN 0.313 nan 8.230 nan 0.000 0.433 196 E N -0.585 119.531 120.200 -0.140 0.000 2.085 196 E HA -0.241 4.099 4.350 -0.018 0.000 0.194 196 E C 2.346 178.908 176.600 -0.064 0.000 0.994 196 E CA 1.549 57.902 56.400 -0.079 0.000 0.801 196 E CB -0.089 29.583 29.700 -0.047 0.000 0.743 196 E HN 0.384 nan 8.360 nan 0.000 0.453 197 S N 0.695 116.351 115.700 -0.073 0.000 2.345 197 S HA -0.123 4.337 4.470 -0.018 0.000 0.220 197 S C 2.067 176.634 174.600 -0.056 0.000 1.031 197 S CA 0.788 58.954 58.200 -0.056 0.000 0.996 197 S CB -0.263 62.907 63.200 -0.050 0.000 0.882 197 S HN 0.185 nan 8.310 nan 0.000 0.445 198 L N 1.170 122.347 121.223 -0.077 0.000 2.079 198 L HA -0.147 4.182 4.340 -0.018 0.000 0.210 198 L C 2.995 179.941 176.870 0.128 0.000 1.081 198 L CA 1.873 56.716 54.840 0.005 0.000 0.752 198 L CB -0.526 41.431 42.059 -0.170 0.000 0.896 198 L HN 0.533 nan 8.230 nan 0.000 0.433 199 Q N -0.014 119.797 119.800 0.017 0.000 2.119 199 Q HA -0.209 4.120 4.340 -0.018 0.000 0.201 199 Q C 2.360 178.465 176.000 0.176 0.000 0.972 199 Q CA 1.310 57.229 55.803 0.194 0.000 0.847 199 Q CB 0.091 28.886 28.738 0.095 0.000 0.903 199 Q HN 0.387 nan 8.270 nan 0.000 0.433 200 R N -0.197 120.342 120.500 0.065 0.000 2.081 200 R HA -0.143 4.187 4.340 -0.018 0.000 0.235 200 R C 2.474 178.775 176.300 0.002 0.000 1.131 200 R CA 1.648 57.768 56.100 0.034 0.000 0.960 200 R CB -0.189 30.108 30.300 -0.004 0.000 0.856 200 R HN 0.205 nan 8.270 nan 0.000 0.436 201 R N -0.525 119.923 120.500 -0.087 0.000 2.075 201 R HA -0.047 4.282 4.340 -0.018 0.000 0.226 201 R C 1.171 177.332 176.300 -0.231 0.000 1.114 201 R CA 1.265 57.191 56.100 -0.290 0.000 0.972 201 R CB 0.129 30.043 30.300 -0.643 0.000 0.869 201 R HN 0.102 nan 8.270 nan 0.000 0.437 202 F N -0.379 119.719 119.950 0.247 0.000 2.720 202 F HA 0.398 4.914 4.527 -0.019 0.000 0.301 202 F C 1.274 177.317 175.800 0.405 0.000 1.103 202 F CA 0.539 58.716 58.000 0.296 0.000 1.291 202 F CB 0.640 39.795 39.000 0.259 0.000 1.086 202 F HN 0.340 nan 8.300 nan 0.000 0.592 203 G N 0.207 109.337 108.800 0.551 0.000 2.542 203 G HA2 0.289 4.239 3.960 -0.018 0.000 0.235 203 G HA3 0.289 4.239 3.960 -0.018 0.000 0.235 203 G C 0.446 175.730 174.900 0.641 0.000 1.286 203 G CA -0.370 45.004 45.100 0.456 0.000 0.904 203 G HN 1.244 nan 8.290 nan 0.000 0.577 204 G N -1.952 107.095 108.800 0.412 0.000 2.642 204 G HA2 0.537 4.486 3.960 -0.018 0.000 0.231 204 G HA3 0.537 4.486 3.960 -0.018 0.000 0.231 204 G C 1.092 176.276 174.900 0.473 0.000 1.338 204 G CA 0.840 46.157 45.100 0.362 0.000 0.883 204 G HN 3.052 nan 8.290 nan 0.000 0.570 205 G N -2.413 106.703 108.800 0.526 0.000 2.506 205 G HA2 0.653 4.603 3.960 -0.018 0.000 0.292 205 G HA3 0.653 4.603 3.960 -0.018 0.000 0.292 205 G C -1.845 173.311 174.900 0.427 0.000 1.425 205 G CA -0.316 45.040 45.100 0.426 0.000 0.788 205 G HN 1.191 nan 8.290 nan 0.000 0.490 206 L N 0.175 121.556 121.223 0.264 0.000 2.307 206 L HA 0.751 5.081 4.340 -0.018 0.000 0.282 206 L C -0.056 176.875 176.870 0.102 0.000 1.051 206 L CA -0.546 54.415 54.840 0.202 0.000 0.804 206 L CB 1.736 43.870 42.059 0.125 0.000 1.197 206 L HN 0.361 nan 8.230 nan 0.000 0.431 207 V N 2.970 122.925 119.914 0.068 0.000 2.760 207 V HA 0.557 4.667 4.120 -0.018 0.000 0.309 207 V C -0.489 175.618 176.094 0.021 0.000 1.077 207 V CA -0.977 61.293 62.300 -0.050 0.000 0.910 207 V CB 2.108 33.719 31.823 -0.353 0.000 1.008 207 V HN 0.617 nan 8.190 nan 0.000 0.424 208 R N 3.002 123.484 120.500 -0.030 0.000 2.229 208 R HA 0.609 4.938 4.340 -0.018 0.000 0.328 208 R C -1.189 174.968 176.300 -0.238 0.000 1.009 208 R CA -0.227 55.831 56.100 -0.070 0.000 0.864 208 R CB 1.244 31.483 30.300 -0.102 0.000 1.085 208 R HN 0.509 nan 8.270 nan 0.000 0.453 209 V N 8.840 128.590 119.914 -0.273 0.000 2.385 209 V HA 0.273 4.383 4.120 -0.018 0.000 0.269 209 V C -1.342 174.398 176.094 -0.589 0.000 1.043 209 V CA -1.458 60.444 62.300 -0.663 0.000 0.906 209 V CB 1.593 33.165 31.823 -0.418 0.000 0.995 209 V HN 0.873 nan 8.190 nan 0.000 0.467 210 P HA -0.076 nan 4.420 nan 0.000 0.225 210 P C 1.418 178.513 177.300 -0.341 0.000 1.148 210 P CA 0.820 63.647 63.100 -0.454 0.000 0.779 210 P CB 0.416 31.877 31.700 -0.399 0.000 0.780 211 L N -0.810 120.184 121.223 -0.382 0.000 2.362 211 L HA -0.034 4.295 4.340 -0.018 0.000 0.219 211 L C 1.167 177.950 176.870 -0.144 0.000 1.134 211 L CA 0.566 55.273 54.840 -0.221 0.000 0.807 211 L CB -0.649 41.300 42.059 -0.184 0.000 0.927 211 L HN -0.121 nan 8.230 nan 0.000 0.447 212 S N 0.335 115.950 115.700 -0.142 0.000 2.564 212 S HA 0.224 4.684 4.470 -0.018 0.000 0.278 212 S C 0.328 174.873 174.600 -0.091 0.000 1.333 212 S CA -0.540 57.622 58.200 -0.063 0.000 1.048 212 S CB 0.553 63.743 63.200 -0.017 0.000 0.900 212 S HN 0.192 nan 8.310 nan 0.000 0.505 213 R N 2.038 122.503 120.500 -0.059 0.000 2.582 213 R HA 0.213 4.543 4.340 -0.018 0.000 0.271 213 R C 0.619 176.859 176.300 -0.101 0.000 1.078 213 R CA -0.679 55.360 56.100 -0.100 0.000 1.127 213 R CB 0.212 30.466 30.300 -0.078 0.000 1.038 213 R HN 0.567 nan 8.270 nan 0.000 0.500 214 N N 0.692 119.263 118.700 -0.215 0.000 2.520 214 N HA -0.121 4.608 4.740 -0.018 0.000 0.185 214 N C 1.404 176.974 175.510 0.100 0.000 1.068 214 N CA 1.216 54.141 53.050 -0.210 0.000 0.911 214 N CB -0.019 38.047 38.487 -0.702 0.000 0.961 214 N HN 0.580 nan 8.380 nan 0.000 0.446 215 S N 0.190 115.909 115.700 0.032 0.000 2.515 215 S HA -0.048 4.411 4.470 -0.018 0.000 0.231 215 S C 0.453 175.336 174.600 0.471 0.000 0.987 215 S CA -0.148 58.177 58.200 0.208 0.000 0.936 215 S CB -0.345 62.871 63.200 0.026 0.000 0.766 215 S HN 0.450 nan 8.310 nan 0.000 0.528 216 N N -0.609 118.353 118.700 0.436 0.000 2.262 216 N HA 0.295 5.024 4.740 -0.018 0.000 0.295 216 N C -0.543 175.104 175.510 0.230 0.000 1.161 216 N CA -0.941 52.393 53.050 0.473 0.000 0.767 216 N CB 0.620 39.269 38.487 0.269 0.000 1.499 216 N HN 0.047 nan 8.380 nan 0.000 0.476 217 H N -0.139 118.951 119.070 0.032 0.000 2.487 217 H HA 0.158 4.704 4.556 -0.018 0.000 0.290 217 H C -0.709 174.568 175.328 -0.085 0.000 1.081 217 H CA -0.421 55.460 56.048 -0.279 0.000 1.116 217 H CB 0.128 29.600 29.762 -0.483 0.000 1.560 217 H HN 0.811 nan 8.280 nan 0.000 0.548 218 E N 0.825 121.098 120.200 0.123 0.000 2.414 218 E HA 0.199 4.539 4.350 -0.018 0.000 0.263 218 E C -0.401 176.215 176.600 0.027 0.000 1.000 218 E CA 0.176 56.598 56.400 0.037 0.000 0.914 218 E CB 1.089 30.782 29.700 -0.012 0.000 0.948 218 E HN 0.204 nan 8.360 nan 0.000 0.444 219 M N 2.012 121.592 119.600 -0.033 0.000 2.690 219 M HA 0.381 4.850 4.480 -0.018 0.000 0.302 219 M C -1.371 174.875 176.300 -0.089 0.000 1.234 219 M CA -0.893 54.425 55.300 0.031 0.000 0.853 219 M CB 1.960 34.606 32.600 0.077 0.000 1.748 219 M HN 0.516 nan 8.290 nan 0.000 0.469 220 Y N 0.137 120.512 120.300 0.126 0.000 2.335 220 Y HA 0.286 4.824 4.550 -0.018 0.000 0.338 220 Y C -0.910 175.154 175.900 0.273 0.000 0.977 220 Y CA -0.299 57.919 58.100 0.198 0.000 1.114 220 Y CB 1.145 39.705 38.460 0.168 0.000 1.182 220 Y HN 0.590 nan 8.280 nan 0.000 0.463 221 W N 6.933 128.371 121.300 0.229 0.000 2.387 221 W HA 0.546 5.195 4.660 -0.019 0.000 0.310 221 W C -1.291 175.464 176.519 0.394 0.000 1.181 221 W CA -1.344 56.164 57.345 0.270 0.000 1.333 221 W CB 0.275 29.879 29.460 0.241 0.000 1.286 221 W HN 0.248 nan 8.180 nan 0.000 0.455 222 V N 4.169 124.224 119.914 0.235 0.000 2.656 222 V HA 0.465 4.574 4.120 -0.018 0.000 0.307 222 V C 0.850 176.699 176.094 -0.407 0.000 1.051 222 V CA -0.258 61.973 62.300 -0.114 0.000 0.893 222 V CB 1.218 33.068 31.823 0.045 0.000 0.999 222 V HN 0.599 nan 8.190 nan 0.000 0.426 223 S N 2.461 117.520 115.700 -1.069 0.000 2.423 223 S HA -0.001 4.458 4.470 -0.018 0.000 0.231 223 S C 1.624 176.038 174.600 -0.310 0.000 1.014 223 S CA 1.092 58.706 58.200 -0.976 0.000 0.965 223 S CB -0.403 62.022 63.200 -1.291 0.000 0.785 223 S HN 1.486 nan 8.310 nan 0.000 0.495 224 G N 0.639 109.338 108.800 -0.168 0.000 2.985 224 G HA2 0.545 4.494 3.960 -0.018 0.000 0.209 224 G HA3 0.545 4.494 3.960 -0.018 0.000 0.209 224 G C 0.352 175.322 174.900 0.115 0.000 1.165 224 G CA 0.221 45.298 45.100 -0.039 0.000 0.776 224 G HN 0.785 nan 8.290 nan 0.000 0.541 225 A N -0.091 122.863 122.820 0.224 0.000 2.263 225 A HA 0.911 5.220 4.320 -0.018 0.000 0.318 225 A C 0.262 177.974 177.584 0.212 0.000 1.111 225 A CA 0.237 52.465 52.037 0.320 0.000 0.901 225 A CB 1.270 20.477 19.000 0.346 0.000 1.280 225 A HN 1.033 nan 8.150 nan 0.000 0.503 226 S N -2.436 113.393 115.700 0.215 0.000 2.655 226 S HA 0.815 5.275 4.470 -0.018 0.000 0.266 226 S C -0.117 174.583 174.600 0.166 0.000 1.149 226 S CA 0.191 58.500 58.200 0.182 0.000 0.818 226 S CB 0.510 63.792 63.200 0.136 0.000 1.130 226 S HN 2.827 nan 8.310 nan 0.000 0.476 227 G N 0.977 109.861 108.800 0.140 0.000 2.498 227 G HA2 -0.010 3.940 3.960 -0.018 0.000 0.651 227 G HA3 -0.010 3.940 3.960 -0.018 0.000 0.651 227 G C -0.979 173.991 174.900 0.116 0.000 1.284 227 G CA -0.445 44.726 45.100 0.118 0.000 0.950 227 G HN 1.069 nan 8.290 nan 0.000 0.511 228 N N 0.195 118.959 118.700 0.106 0.000 2.452 228 N HA 0.176 4.906 4.740 -0.018 0.000 0.266 228 N C 1.813 177.397 175.510 0.124 0.000 1.175 228 N CA 0.034 53.145 53.050 0.103 0.000 0.945 228 N CB 0.383 38.927 38.487 0.094 0.000 1.063 228 N HN 0.451 nan 8.380 nan 0.000 0.472 229 I N 3.497 124.119 120.570 0.086 0.000 2.163 229 I HA -0.251 3.908 4.170 -0.018 0.000 0.240 229 I C 2.122 178.278 176.117 0.065 0.000 1.081 229 I CA 0.796 62.135 61.300 0.064 0.000 1.353 229 I CB -0.107 37.899 38.000 0.011 0.000 1.054 229 I HN 0.394 nan 8.210 nan 0.000 0.407 230 V N 0.677 120.628 119.914 0.062 0.000 2.380 230 V HA -0.350 3.759 4.120 -0.018 0.000 0.251 230 V C 2.490 178.638 176.094 0.090 0.000 1.063 230 V CA 2.429 64.765 62.300 0.060 0.000 1.055 230 V CB -1.079 30.777 31.823 0.055 0.000 0.657 230 V HN 0.499 nan 8.190 nan 0.000 0.455 231 H N 0.632 119.721 119.070 0.033 0.000 2.299 231 H HA -0.062 4.483 4.556 -0.018 0.000 0.302 231 H C 2.192 177.546 175.328 0.043 0.000 1.078 231 H CA 1.889 57.960 56.048 0.037 0.000 1.323 231 H CB -0.408 29.377 29.762 0.038 0.000 1.381 231 H HN 0.312 nan 8.280 nan 0.000 0.498 232 A N 0.231 123.078 122.820 0.045 0.000 1.884 232 A HA -0.231 4.078 4.320 -0.018 0.000 0.219 232 A C 2.717 180.280 177.584 -0.034 0.000 1.197 232 A CA 2.399 54.435 52.037 -0.001 0.000 0.637 232 A CB -1.261 17.785 19.000 0.077 0.000 0.827 232 A HN 0.348 nan 8.150 nan 0.000 0.450 233 V N 0.826 120.744 119.914 0.007 0.000 2.237 233 V HA -0.297 3.812 4.120 -0.018 0.000 0.245 233 V C 2.371 178.483 176.094 0.029 0.000 1.046 233 V CA 2.208 64.537 62.300 0.049 0.000 1.007 233 V CB -1.034 30.808 31.823 0.031 0.000 0.638 233 V HN 0.583 nan 8.190 nan 0.000 0.445 234 N N -0.183 118.501 118.700 -0.027 0.000 2.094 234 N HA -0.196 4.533 4.740 -0.018 0.000 0.191 234 N C 1.821 177.271 175.510 -0.099 0.000 1.023 234 N CA 1.800 54.822 53.050 -0.045 0.000 0.857 234 N CB -0.363 38.096 38.487 -0.046 0.000 1.013 234 N HN 0.444 nan 8.380 nan 0.000 0.426 235 M N 0.228 119.707 119.600 -0.201 0.000 2.108 235 M HA -0.137 4.333 4.480 -0.018 0.000 0.261 235 M C 1.919 178.145 176.300 -0.123 0.000 1.066 235 M CA 1.383 56.570 55.300 -0.189 0.000 1.107 235 M CB -0.625 31.826 32.600 -0.249 0.000 1.356 235 M HN 0.093 nan 8.290 nan 0.000 0.406 236 T N 0.270 114.754 114.554 -0.116 0.000 2.821 236 T HA -0.088 4.252 4.350 -0.018 0.000 0.267 236 T C 1.932 176.463 174.700 -0.282 0.000 1.046 236 T CA 1.696 63.682 62.100 -0.190 0.000 1.139 236 T CB -0.151 68.605 68.868 -0.185 0.000 0.871 236 T HN 0.382 nan 8.240 nan 0.000 0.454 237 S N 1.646 117.258 115.700 -0.147 0.000 2.382 237 S HA -0.133 4.327 4.470 -0.018 0.000 0.228 237 S C 2.157 176.699 174.600 -0.096 0.000 1.027 237 S CA 0.979 59.103 58.200 -0.126 0.000 0.991 237 S CB -0.310 62.913 63.200 0.037 0.000 0.823 237 S HN 0.572 nan 8.310 nan 0.000 0.469 238 Q N 0.391 120.152 119.800 -0.065 0.000 2.167 238 Q HA -0.023 4.307 4.340 -0.018 0.000 0.202 238 Q C 2.253 178.235 176.000 -0.030 0.000 0.970 238 Q CA 1.042 56.826 55.803 -0.032 0.000 0.855 238 Q CB -0.293 28.429 28.738 -0.027 0.000 0.911 238 Q HN 0.365 nan 8.270 nan 0.000 0.438 239 V N 1.085 120.959 119.914 -0.066 0.000 2.244 239 V HA -0.271 3.838 4.120 -0.018 0.000 0.244 239 V C 2.209 178.291 176.094 -0.020 0.000 1.042 239 V CA 1.609 63.878 62.300 -0.051 0.000 1.006 239 V CB -0.607 31.165 31.823 -0.085 0.000 0.641 239 V HN 0.354 nan 8.190 nan 0.000 0.446 240 L N -0.606 120.564 121.223 -0.089 0.000 2.043 240 L HA -0.238 4.092 4.340 -0.018 0.000 0.212 240 L C 2.408 179.430 176.870 0.254 0.000 1.075 240 L CA 1.826 56.677 54.840 0.017 0.000 0.752 240 L CB -0.512 41.343 42.059 -0.339 0.000 0.891 240 L HN 0.298 nan 8.230 nan 0.000 0.432 241 I N -0.408 120.259 120.570 0.162 0.000 2.315 241 I HA -0.190 3.970 4.170 -0.018 0.000 0.248 241 I C 2.567 178.752 176.117 0.114 0.000 1.117 241 I CA 1.292 62.698 61.300 0.176 0.000 1.404 241 I CB -0.782 37.287 38.000 0.114 0.000 1.071 241 I HN 0.291 nan 8.210 nan 0.000 0.419 242 G N 0.726 109.575 108.800 0.082 0.000 2.448 242 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.219 242 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.219 242 G C 1.757 176.708 174.900 0.086 0.000 1.127 242 G CA 0.323 45.457 45.100 0.058 0.000 0.766 242 G HN 0.354 nan 8.290 nan 0.000 0.552 243 R N -0.721 119.883 120.500 0.174 0.000 2.275 243 R HA 0.259 4.588 4.340 -0.018 0.000 0.199 243 R C 1.203 177.710 176.300 0.346 0.000 0.989 243 R CA -0.169 56.090 56.100 0.265 0.000 1.016 243 R CB -0.058 30.442 30.300 0.332 0.000 0.918 243 R HN 0.360 nan 8.270 nan 0.000 0.473 244 M N 0.586 120.300 119.600 0.189 0.000 2.103 244 M HA 0.009 4.478 4.480 -0.018 0.000 0.291 244 M C -0.006 176.291 176.300 -0.006 0.000 1.216 244 M CA 0.565 55.853 55.300 -0.019 0.000 1.132 244 M CB 0.250 32.744 32.600 -0.178 0.000 1.396 244 M HN 0.026 nan 8.290 nan 0.000 0.479 245 D N 0.604 121.000 120.400 -0.006 0.000 2.701 245 D HA -0.137 4.493 4.640 -0.018 0.000 0.235 245 D C -0.613 175.574 176.300 -0.188 0.000 1.155 245 D CA 0.906 54.879 54.000 -0.046 0.000 0.649 245 D CB -0.640 40.132 40.800 -0.047 0.000 1.050 245 D HN 0.234 nan 8.370 nan 0.000 0.425 246 K N 0.457 120.578 120.400 -0.466 0.000 2.154 246 K HA 0.158 4.468 4.320 -0.018 0.000 0.264 246 K C 1.562 177.705 176.600 -0.762 0.000 1.008 246 K CA -0.240 55.586 56.287 -0.769 0.000 0.937 246 K CB 1.004 32.731 32.500 -1.289 0.000 1.002 246 K HN 0.228 nan 8.250 nan 0.000 0.469 247 K N 1.170 121.261 120.400 -0.515 0.000 2.020 247 K HA 0.035 4.345 4.320 -0.018 0.000 0.206 247 K C 0.438 176.826 176.600 -0.354 0.000 1.038 247 K CA 0.721 56.806 56.287 -0.336 0.000 0.947 247 K CB -0.045 32.339 32.500 -0.194 0.000 0.744 247 K HN 0.219 nan 8.250 nan 0.000 0.442 248 I N 1.676 122.057 120.570 -0.315 0.000 2.420 248 I HA 0.190 4.349 4.170 -0.018 0.000 0.282 248 I C -1.200 174.824 176.117 -0.155 0.000 1.019 248 I CA -0.569 60.627 61.300 -0.174 0.000 1.130 248 I CB 0.879 38.842 38.000 -0.063 0.000 1.262 248 I HN 0.199 nan 8.210 nan 0.000 0.454 249 W N 7.079 128.399 121.300 0.032 0.000 2.565 249 W HA 0.168 4.818 4.660 -0.017 0.000 0.325 249 W C 1.269 177.802 176.519 0.024 0.000 1.408 249 W CA -0.322 57.043 57.345 0.033 0.000 1.350 249 W CB 0.291 29.776 29.460 0.042 0.000 1.426 249 W HN 0.457 nan 8.180 nan 0.000 0.538 250 K N 3.119 123.642 120.400 0.205 0.000 2.418 250 K HA 0.168 4.478 4.320 -0.018 0.000 0.195 250 K C 1.320 177.992 176.600 0.120 0.000 1.035 250 K CA 0.577 56.941 56.287 0.127 0.000 1.003 250 K CB -0.013 32.530 32.500 0.071 0.000 0.793 250 K HN 0.769 nan 8.250 nan 0.000 0.494 251 G N 2.204 111.090 108.800 0.144 0.000 2.741 251 G HA2 -0.211 3.738 3.960 -0.018 0.000 0.222 251 G HA3 -0.211 3.738 3.960 -0.018 0.000 0.222 251 G C -2.854 172.022 174.900 -0.040 0.000 1.364 251 G CA -0.809 44.327 45.100 0.059 0.000 0.866 251 G HN -0.010 nan 8.290 nan 0.000 0.555 252 P HA 0.485 nan 4.420 nan 0.000 0.276 252 P C -0.794 176.267 177.300 -0.399 0.000 1.261 252 P CA -0.251 62.652 63.100 -0.329 0.000 0.800 252 P CB 0.830 32.220 31.700 -0.516 0.000 1.066 253 K N 1.044 121.246 120.400 -0.330 0.000 2.281 253 K HA 0.364 4.674 4.320 -0.018 0.000 0.272 253 K C -0.723 175.738 176.600 -0.232 0.000 1.048 253 K CA -0.255 55.913 56.287 -0.197 0.000 0.898 253 K CB -0.212 32.240 32.500 -0.080 0.000 1.128 253 K HN 0.311 nan 8.250 nan 0.000 0.460 254 Y N 1.304 121.609 120.300 0.009 0.000 2.304 254 Y HA 0.236 4.776 4.550 -0.018 0.000 0.328 254 Y C 0.678 176.587 175.900 0.015 0.000 1.123 254 Y CA -0.014 58.091 58.100 0.008 0.000 1.218 254 Y CB 0.965 39.429 38.460 0.007 0.000 1.207 254 Y HN 0.474 nan 8.280 nan 0.000 0.495 255 E N 1.074 121.372 120.200 0.164 0.000 2.359 255 E HA 0.271 4.611 4.350 -0.018 0.000 0.266 255 E C -1.181 175.479 176.600 0.100 0.000 0.920 255 E CA -1.180 55.285 56.400 0.108 0.000 0.788 255 E CB 2.017 31.764 29.700 0.078 0.000 1.279 255 E HN 0.570 nan 8.360 nan 0.000 0.438 256 E N 1.080 121.323 120.200 0.071 0.000 2.331 256 E HA 0.021 4.360 4.350 -0.018 0.000 0.272 256 E C -0.765 175.863 176.600 0.048 0.000 1.036 256 E CA -0.341 56.092 56.400 0.055 0.000 0.864 256 E CB 0.867 30.590 29.700 0.039 0.000 1.035 256 E HN 0.273 nan 8.360 nan 0.000 0.408 257 D N 1.380 121.808 120.400 0.046 0.000 2.371 257 D HA 0.042 4.671 4.640 -0.018 0.000 0.242 257 D C -0.706 175.601 176.300 0.013 0.000 1.218 257 D CA -0.323 53.698 54.000 0.035 0.000 0.945 257 D CB 1.137 41.967 40.800 0.050 0.000 1.137 257 D HN 0.168 nan 8.370 nan 0.000 0.464 258 V N 1.078 120.986 119.914 -0.009 0.000 2.686 258 V HA 0.274 4.383 4.120 -0.018 0.000 0.295 258 V C -0.145 175.939 176.094 -0.017 0.000 1.055 258 V CA -0.584 61.702 62.300 -0.024 0.000 1.050 258 V CB 0.966 32.739 31.823 -0.083 0.000 0.984 258 V HN 0.537 nan 8.190 nan 0.000 0.482 259 N N 3.894 122.586 118.700 -0.014 0.000 2.457 259 N HA 0.394 5.124 4.740 -0.018 0.000 0.250 259 N C 0.353 175.870 175.510 0.012 0.000 0.982 259 N CA -0.675 52.352 53.050 -0.038 0.000 0.941 259 N CB 1.143 39.596 38.487 -0.057 0.000 1.120 259 N HN 0.842 nan 8.380 nan 0.000 0.505 260 L N 3.282 124.520 121.223 0.025 0.000 2.592 260 L HA 0.264 4.594 4.340 -0.018 0.000 0.227 260 L C 1.531 178.466 176.870 0.109 0.000 1.127 260 L CA 0.001 54.906 54.840 0.109 0.000 0.884 260 L CB -0.760 41.383 42.059 0.140 0.000 1.065 260 L HN 0.816 nan 8.230 nan 0.000 0.457 261 G N 1.098 109.914 108.800 0.028 0.000 2.574 261 G HA2 -0.305 3.644 3.960 -0.018 0.000 0.282 261 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.282 261 G C -0.015 174.933 174.900 0.080 0.000 1.257 261 G CA 0.119 45.238 45.100 0.032 0.000 0.956 261 G HN 0.563 nan 8.290 nan 0.000 0.560 262 S N -2.060 113.728 115.700 0.146 0.000 2.752 262 S HA 0.914 5.373 4.470 -0.018 0.000 0.284 262 S C 0.558 175.357 174.600 0.333 0.000 1.189 262 S CA 0.539 58.849 58.200 0.184 0.000 0.835 262 S CB 1.293 64.543 63.200 0.083 0.000 1.192 262 S HN 3.184 nan 8.310 nan 0.000 0.506 263 G N 0.400 109.425 108.800 0.376 0.000 2.758 263 G HA2 0.263 4.212 3.960 -0.018 0.000 0.686 263 G HA3 0.263 4.212 3.960 -0.018 0.000 0.686 263 G C -0.138 175.012 174.900 0.417 0.000 1.389 263 G CA -0.143 45.206 45.100 0.415 0.000 0.845 263 G HN 2.018 nan 8.290 nan 0.000 0.572 264 T N -1.853 112.816 114.554 0.192 0.000 2.862 264 T HA 0.803 5.142 4.350 -0.018 0.000 0.276 264 T C 0.419 175.027 174.700 -0.153 0.000 0.974 264 T CA 0.132 62.121 62.100 -0.186 0.000 0.966 264 T CB 1.511 70.203 68.868 -0.293 0.000 1.072 264 T HN 1.526 nan 8.240 nan 0.000 0.538 265 R N -0.304 120.017 120.500 -0.299 0.000 2.574 265 R HA 0.705 5.035 4.340 -0.018 0.000 0.288 265 R C -1.034 175.167 176.300 -0.165 0.000 1.004 265 R CA -1.103 54.874 56.100 -0.206 0.000 0.895 265 R CB 1.510 31.579 30.300 -0.387 0.000 1.191 265 R HN 0.774 nan 8.270 nan 0.000 0.444 266 A N 3.405 126.174 122.820 -0.085 0.000 2.409 266 A HA 0.524 4.834 4.320 -0.018 0.000 0.267 266 A C -0.003 177.538 177.584 -0.072 0.000 1.127 266 A CA -0.454 51.536 52.037 -0.077 0.000 0.795 266 A CB 0.690 19.664 19.000 -0.043 0.000 1.061 266 A HN 0.519 nan 8.150 nan 0.000 0.502 267 V N 0.000 119.865 119.914 -0.081 0.000 2.409 267 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 267 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 267 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556