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 3l7o_1_B DATA FIRST_RESID 2 DATA SEQUENCE EELKKIAGVR AAQYVEDGMI VGLGTGSTAY YFVEEVGRRV QEEGLQVIGV DATA SEQUENCE TTSSRTTAQA QALGIPLKSI DEVDSVDVTV DGADEVDPNF NGIKGGGGAL DATA SEQUENCE LMEKIVGTLT KDYIWVVDES KMVDTLGAFR LPVEVVQYGA ERLFREFEKK DATA SEQUENCE GYKPSFREYD GVRFVTDMKN FIIDLDLGSI PDPIAFGNML DHQVGVVEHG DATA SEQUENCE LFNGMVNRVI VAGKDGVRIL EANK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.571 176.600 -0.048 0.000 1.382 2 E CA 0.000 56.416 56.400 0.028 0.000 0.976 2 E CB 0.000 29.730 29.700 0.050 0.000 0.812 3 E N 0.761 120.924 120.200 -0.061 0.000 2.150 3 E HA -0.069 4.282 4.350 0.003 0.000 0.193 3 E C 1.796 178.324 176.600 -0.120 0.000 0.985 3 E CA 1.279 57.612 56.400 -0.112 0.000 0.814 3 E CB 0.082 29.744 29.700 -0.065 0.000 0.752 3 E HN 0.297 nan 8.360 nan 0.000 0.466 4 L N 0.479 121.661 121.223 -0.068 0.000 2.056 4 L HA -0.180 4.162 4.340 0.003 0.000 0.207 4 L C 2.398 179.238 176.870 -0.050 0.000 1.078 4 L CA 1.153 55.964 54.840 -0.049 0.000 0.749 4 L CB -0.319 41.725 42.059 -0.025 0.000 0.901 4 L HN 0.009 nan 8.230 nan 0.000 0.433 5 K N 0.358 120.739 120.400 -0.032 0.000 2.074 5 K HA -0.267 4.054 4.320 0.003 0.000 0.209 5 K C 2.178 178.747 176.600 -0.053 0.000 1.048 5 K CA 1.690 57.999 56.287 0.037 0.000 0.926 5 K CB -0.165 32.429 32.500 0.157 0.000 0.713 5 K HN 0.173 nan 8.250 nan 0.000 0.444 6 K N 1.169 121.303 120.400 -0.443 0.000 2.057 6 K HA -0.099 4.223 4.320 0.003 0.000 0.206 6 K C 2.017 178.473 176.600 -0.240 0.000 1.050 6 K CA 1.054 56.882 56.287 -0.766 0.000 0.935 6 K CB -0.023 31.756 32.500 -1.201 0.000 0.715 6 K HN 0.027 nan 8.250 nan 0.000 0.439 7 I N 1.017 121.499 120.570 -0.146 0.000 2.286 7 I HA -0.255 3.917 4.170 0.003 0.000 0.248 7 I C 2.378 178.504 176.117 0.016 0.000 1.115 7 I CA 1.179 62.450 61.300 -0.049 0.000 1.392 7 I CB -0.216 37.761 38.000 -0.038 0.000 1.065 7 I HN 0.268 nan 8.210 nan 0.000 0.418 8 A N 0.570 123.404 122.820 0.024 0.000 1.873 8 A HA -0.110 4.212 4.320 0.003 0.000 0.215 8 A C 2.436 180.091 177.584 0.120 0.000 1.186 8 A CA 1.842 53.917 52.037 0.063 0.000 0.616 8 A CB -1.435 17.594 19.000 0.048 0.000 0.823 8 A HN 0.444 nan 8.150 nan 0.000 0.442 9 G N -0.634 108.269 108.800 0.172 0.000 2.404 9 G HA2 -0.090 3.872 3.960 0.003 0.000 0.215 9 G HA3 -0.090 3.872 3.960 0.003 0.000 0.215 9 G C 1.518 176.615 174.900 0.329 0.000 1.174 9 G CA 1.199 46.480 45.100 0.301 0.000 0.780 9 G HN 0.301 nan 8.290 nan 0.000 0.537 10 V N 1.113 121.158 119.914 0.219 0.000 2.343 10 V HA -0.170 3.952 4.120 0.003 0.000 0.247 10 V C 2.823 179.023 176.094 0.176 0.000 1.051 10 V CA 2.215 64.618 62.300 0.171 0.000 1.036 10 V CB -0.444 31.430 31.823 0.086 0.000 0.654 10 V HN 0.390 nan 8.190 nan 0.000 0.451 11 R N 1.337 121.930 120.500 0.155 0.000 2.091 11 R HA -0.124 4.218 4.340 0.003 0.000 0.238 11 R C 2.122 178.574 176.300 0.253 0.000 1.136 11 R CA 2.080 58.274 56.100 0.156 0.000 0.959 11 R CB -1.049 29.333 30.300 0.136 0.000 0.856 11 R HN 0.424 nan 8.270 nan 0.000 0.437 12 A N 0.365 123.359 122.820 0.290 0.000 1.978 12 A HA -0.033 4.289 4.320 0.003 0.000 0.220 12 A C 2.354 180.246 177.584 0.514 0.000 1.170 12 A CA 1.683 53.931 52.037 0.351 0.000 0.636 12 A CB -1.016 18.029 19.000 0.077 0.000 0.810 12 A HN 0.520 nan 8.150 nan 0.000 0.448 13 A N -0.996 122.151 122.820 0.545 0.000 2.076 13 A HA -0.172 4.150 4.320 0.003 0.000 0.220 13 A C 1.930 179.672 177.584 0.262 0.000 1.160 13 A CA 1.510 53.818 52.037 0.450 0.000 0.653 13 A CB -0.390 18.734 19.000 0.207 0.000 0.801 13 A HN 0.515 nan 8.150 nan 0.000 0.455 14 Q N -1.393 118.516 119.800 0.182 0.000 2.364 14 Q HA -0.142 4.200 4.340 0.003 0.000 0.209 14 Q C 0.981 176.913 176.000 -0.113 0.000 0.977 14 Q CA 1.160 56.959 55.803 -0.008 0.000 0.885 14 Q CB -0.427 28.240 28.738 -0.120 0.000 0.941 14 Q HN 0.906 nan 8.270 nan 0.000 0.464 15 Y N -0.453 119.911 120.300 0.106 0.000 2.546 15 Y HA 0.031 4.583 4.550 0.003 0.000 0.287 15 Y C 0.806 176.762 175.900 0.094 0.000 1.158 15 Y CA -0.181 57.967 58.100 0.081 0.000 1.307 15 Y CB 0.722 39.219 38.460 0.063 0.000 1.036 15 Y HN -0.228 nan 8.280 nan 0.000 0.532 16 V N 1.644 121.699 119.914 0.234 0.000 2.498 16 V HA 0.134 4.256 4.120 0.003 0.000 0.279 16 V C -0.086 176.062 176.094 0.090 0.000 1.048 16 V CA -0.660 61.748 62.300 0.179 0.000 0.967 16 V CB 1.251 33.194 31.823 0.198 0.000 0.988 16 V HN 0.156 nan 8.190 nan 0.000 0.473 17 E N 2.132 122.376 120.200 0.072 0.000 2.336 17 E HA 0.333 4.684 4.350 0.003 0.000 0.267 17 E C -1.247 175.374 176.600 0.035 0.000 0.906 17 E CA -1.031 55.393 56.400 0.041 0.000 0.781 17 E CB 1.582 31.304 29.700 0.037 0.000 1.261 17 E HN 0.597 nan 8.360 nan 0.000 0.436 18 D N 0.482 120.895 120.400 0.021 0.000 2.571 18 D HA 0.037 4.679 4.640 0.003 0.000 0.231 18 D C 1.084 177.396 176.300 0.020 0.000 1.133 18 D CA 1.873 55.883 54.000 0.016 0.000 0.862 18 D CB 0.718 41.524 40.800 0.010 0.000 1.179 18 D HN 0.803 nan 8.370 nan 0.000 0.474 19 G N 1.839 110.650 108.800 0.019 0.000 2.176 19 G HA2 -0.292 3.670 3.960 0.003 0.000 0.253 19 G HA3 -0.292 3.670 3.960 0.003 0.000 0.253 19 G C 0.489 175.405 174.900 0.026 0.000 0.979 19 G CA 0.150 45.261 45.100 0.019 0.000 0.641 19 G HN 0.466 nan 8.290 nan 0.000 0.530 20 M N 0.941 120.562 119.600 0.035 0.000 2.274 20 M HA 0.451 4.933 4.480 0.003 0.000 0.344 20 M C 0.393 176.720 176.300 0.045 0.000 1.161 20 M CA -0.458 54.870 55.300 0.046 0.000 1.126 20 M CB 0.837 33.477 32.600 0.067 0.000 1.522 20 M HN -0.057 nan 8.290 nan 0.000 0.461 21 I N 2.975 123.573 120.570 0.045 0.000 2.342 21 I HA 0.289 4.461 4.170 0.003 0.000 0.291 21 I C -0.296 175.862 176.117 0.069 0.000 1.010 21 I CA -0.463 60.865 61.300 0.047 0.000 1.308 21 I CB 0.847 38.867 38.000 0.033 0.000 1.400 21 I HN 0.303 nan 8.210 nan 0.000 0.488 22 V N 5.515 125.481 119.914 0.087 0.000 2.443 22 V HA 0.488 4.610 4.120 0.003 0.000 0.293 22 V C 0.649 176.833 176.094 0.149 0.000 1.021 22 V CA -0.821 61.563 62.300 0.141 0.000 0.848 22 V CB 1.674 33.602 31.823 0.175 0.000 0.998 22 V HN 0.921 nan 8.190 nan 0.000 0.424 23 G N 5.011 113.897 108.800 0.143 0.000 2.365 23 G HA2 0.480 4.442 3.960 0.003 0.000 0.249 23 G HA3 0.480 4.442 3.960 0.003 0.000 0.249 23 G C -0.495 174.541 174.900 0.227 0.000 1.288 23 G CA -0.283 44.903 45.100 0.143 0.000 0.887 23 G HN 0.631 nan 8.290 nan 0.000 0.524 24 L N 3.224 124.574 121.223 0.212 0.000 2.276 24 L HA 0.417 4.759 4.340 0.003 0.000 0.286 24 L C 1.235 178.231 176.870 0.210 0.000 1.024 24 L CA -0.850 54.153 54.840 0.272 0.000 0.826 24 L CB 1.248 43.412 42.059 0.175 0.000 1.211 24 L HN 0.659 nan 8.230 nan 0.000 0.422 25 G N 2.266 111.199 108.800 0.221 0.000 2.611 25 G HA2 0.457 4.419 3.960 0.003 0.000 0.273 25 G HA3 0.457 4.419 3.960 0.003 0.000 0.273 25 G C -0.300 174.682 174.900 0.138 0.000 1.305 25 G CA -0.083 45.112 45.100 0.159 0.000 1.010 25 G HN 0.470 nan 8.290 nan 0.000 0.509 26 T N -1.204 113.407 114.554 0.096 0.000 2.907 26 T HA 0.737 5.089 4.350 0.003 0.000 0.292 26 T C 0.197 174.925 174.700 0.047 0.000 1.043 26 T CA 0.653 62.803 62.100 0.083 0.000 1.003 26 T CB 1.611 70.528 68.868 0.081 0.000 1.084 26 T HN 1.992 nan 8.240 nan 0.000 0.483 27 G N 0.941 109.772 108.800 0.052 0.000 2.555 27 G HA2 -0.037 3.925 3.960 0.003 0.000 0.686 27 G HA3 -0.037 3.925 3.960 0.003 0.000 0.686 27 G C 0.680 175.594 174.900 0.023 0.000 1.275 27 G CA 0.039 45.143 45.100 0.006 0.000 0.871 27 G HN 1.150 nan 8.290 nan 0.000 0.603 28 S N -1.502 114.186 115.700 -0.021 0.000 2.474 28 S HA 0.004 4.476 4.470 0.003 0.000 0.235 28 S C 1.931 176.579 174.600 0.081 0.000 0.997 28 S CA 2.286 60.459 58.200 -0.044 0.000 0.949 28 S CB -0.082 63.094 63.200 -0.040 0.000 0.766 28 S HN 1.046 nan 8.310 nan 0.000 0.517 29 T N 2.032 116.657 114.554 0.118 0.000 2.953 29 T HA 0.371 4.723 4.350 0.003 0.000 0.247 29 T C 2.245 177.095 174.700 0.250 0.000 1.029 29 T CA 0.644 62.879 62.100 0.225 0.000 1.144 29 T CB -0.651 68.281 68.868 0.105 0.000 0.870 29 T HN 0.520 nan 8.240 nan 0.000 0.446 30 A N 0.848 123.765 122.820 0.161 0.000 2.024 30 A HA -0.126 4.196 4.320 0.003 0.000 0.220 30 A C 2.004 179.745 177.584 0.261 0.000 1.164 30 A CA 1.448 53.614 52.037 0.216 0.000 0.643 30 A CB -1.114 17.979 19.000 0.154 0.000 0.806 30 A HN 0.601 nan 8.150 nan 0.000 0.451 31 Y N -0.732 119.572 120.300 0.006 0.000 2.151 31 Y HA -0.332 4.220 4.550 0.003 0.000 0.284 31 Y C 2.099 177.915 175.900 -0.140 0.000 1.166 31 Y CA 2.323 60.346 58.100 -0.128 0.000 1.163 31 Y CB -0.388 37.876 38.460 -0.327 0.000 0.974 31 Y HN 0.413 nan 8.280 nan 0.000 0.511 32 Y N -1.345 119.124 120.300 0.281 0.000 2.293 32 Y HA -0.234 4.317 4.550 0.003 0.000 0.291 32 Y C 2.266 178.233 175.900 0.111 0.000 1.137 32 Y CA 1.518 59.717 58.100 0.166 0.000 1.202 32 Y CB -1.161 37.408 38.460 0.182 0.000 0.990 32 Y HN 0.321 nan 8.280 nan 0.000 0.537 33 F N 0.035 120.089 119.950 0.172 0.000 2.095 33 F HA -0.217 4.311 4.527 0.003 0.000 0.298 33 F C 2.078 177.893 175.800 0.025 0.000 1.104 33 F CA 1.349 59.409 58.000 0.100 0.000 1.232 33 F CB -0.755 38.306 39.000 0.101 0.000 0.987 33 F HN -0.172 nan 8.300 nan 0.000 0.475 34 V N 0.915 120.704 119.914 -0.208 0.000 2.287 34 V HA -0.280 3.842 4.120 0.003 0.000 0.248 34 V C 2.519 178.398 176.094 -0.358 0.000 1.053 34 V CA 2.200 64.284 62.300 -0.361 0.000 1.027 34 V CB -0.765 30.934 31.823 -0.206 0.000 0.646 34 V HN 0.317 nan 8.190 nan 0.000 0.447 35 E N 0.038 120.038 120.200 -0.333 0.000 2.070 35 E HA -0.287 4.065 4.350 0.003 0.000 0.197 35 E C 2.228 178.737 176.600 -0.152 0.000 1.004 35 E CA 1.934 58.189 56.400 -0.241 0.000 0.805 35 E CB -0.245 29.364 29.700 -0.153 0.000 0.744 35 E HN 0.736 nan 8.360 nan 0.000 0.451 36 E N 0.651 120.776 120.200 -0.126 0.000 2.072 36 E HA -0.097 4.254 4.350 0.003 0.000 0.190 36 E C 2.123 178.623 176.600 -0.167 0.000 0.982 36 E CA 0.801 57.147 56.400 -0.091 0.000 0.803 36 E CB -0.141 29.554 29.700 -0.007 0.000 0.755 36 E HN -0.006 nan 8.360 nan 0.000 0.453 37 V N 0.558 120.270 119.914 -0.336 0.000 2.332 37 V HA -0.246 3.876 4.120 0.003 0.000 0.248 37 V C 2.301 178.283 176.094 -0.186 0.000 1.055 37 V CA 2.024 64.135 62.300 -0.315 0.000 1.038 37 V CB -1.152 30.359 31.823 -0.519 0.000 0.651 37 V HN 0.540 nan 8.190 nan 0.000 0.450 38 G N -0.697 107.993 108.800 -0.185 0.000 2.418 38 G HA2 -0.300 3.661 3.960 0.003 0.000 0.217 38 G HA3 -0.300 3.661 3.960 0.003 0.000 0.217 38 G C 1.720 176.568 174.900 -0.086 0.000 1.158 38 G CA 0.954 45.980 45.100 -0.123 0.000 0.771 38 G HN 0.428 nan 8.290 nan 0.000 0.545 39 R N 0.363 120.814 120.500 -0.082 0.000 2.073 39 R HA -0.032 4.310 4.340 0.003 0.000 0.234 39 R C 2.780 179.054 176.300 -0.043 0.000 1.134 39 R CA 1.283 57.354 56.100 -0.049 0.000 0.952 39 R CB -0.243 30.037 30.300 -0.033 0.000 0.850 39 R HN 0.285 nan 8.270 nan 0.000 0.433 40 R N -0.241 120.227 120.500 -0.052 0.000 2.120 40 R HA -0.067 4.275 4.340 0.003 0.000 0.234 40 R C 2.276 178.555 176.300 -0.036 0.000 1.123 40 R CA 1.257 57.334 56.100 -0.038 0.000 0.975 40 R CB -0.249 30.029 30.300 -0.037 0.000 0.866 40 R HN 0.118 nan 8.270 nan 0.000 0.446 41 V N 1.203 121.089 119.914 -0.047 0.000 2.407 41 V HA -0.233 3.889 4.120 0.003 0.000 0.248 41 V C 2.297 178.374 176.094 -0.029 0.000 1.055 41 V CA 1.670 63.948 62.300 -0.037 0.000 1.049 41 V CB -0.305 31.491 31.823 -0.044 0.000 0.662 41 V HN 0.316 nan 8.190 nan 0.000 0.455 42 Q N -0.671 119.111 119.800 -0.030 0.000 2.163 42 Q HA -0.114 4.228 4.340 0.003 0.000 0.198 42 Q C 2.193 178.182 176.000 -0.017 0.000 0.954 42 Q CA 1.237 57.027 55.803 -0.022 0.000 0.851 42 Q CB -0.073 28.651 28.738 -0.023 0.000 0.928 42 Q HN 0.691 nan 8.270 nan 0.000 0.459 43 E N 0.983 121.173 120.200 -0.017 0.000 2.170 43 E HA -0.072 4.280 4.350 0.003 0.000 0.191 43 E C 1.008 177.601 176.600 -0.011 0.000 0.981 43 E CA 0.889 57.282 56.400 -0.012 0.000 0.830 43 E CB 0.336 30.029 29.700 -0.012 0.000 0.775 43 E HN 0.314 nan 8.360 nan 0.000 0.470 44 E N -1.531 118.661 120.200 -0.013 0.000 2.490 44 E HA 0.204 4.555 4.350 0.003 0.000 0.209 44 E C 0.548 177.142 176.600 -0.010 0.000 0.971 44 E CA 0.297 56.691 56.400 -0.011 0.000 0.988 44 E CB 0.930 30.623 29.700 -0.011 0.000 1.029 44 E HN 0.284 nan 8.360 nan 0.000 0.496 45 G N 2.570 111.363 108.800 -0.011 0.000 2.225 45 G HA2 -0.295 3.667 3.960 0.003 0.000 0.267 45 G HA3 -0.295 3.667 3.960 0.003 0.000 0.267 45 G C 0.117 175.012 174.900 -0.009 0.000 1.024 45 G CA 0.421 45.515 45.100 -0.010 0.000 0.784 45 G HN 0.228 nan 8.290 nan 0.000 0.507 46 L N 0.097 121.313 121.223 -0.011 0.000 2.540 46 L HA 0.383 4.725 4.340 0.003 0.000 0.276 46 L C 0.569 177.435 176.870 -0.007 0.000 1.212 46 L CA 0.673 55.508 54.840 -0.008 0.000 0.893 46 L CB 0.453 42.504 42.059 -0.013 0.000 1.138 46 L HN 0.387 nan 8.230 nan 0.000 0.491 47 Q N 5.585 125.384 119.800 -0.001 0.000 2.431 47 Q HA 0.563 4.905 4.340 0.003 0.000 0.249 47 Q C -0.807 175.198 176.000 0.007 0.000 1.025 47 Q CA -0.597 55.207 55.803 0.001 0.000 0.835 47 Q CB 1.524 30.264 28.738 0.003 0.000 1.207 47 Q HN 0.666 nan 8.270 nan 0.000 0.490 48 V N -0.450 119.468 119.914 0.005 0.000 3.141 48 V HA 0.713 4.835 4.120 0.003 0.000 0.312 48 V C -0.701 175.400 176.094 0.012 0.000 1.157 48 V CA -1.134 61.175 62.300 0.015 0.000 1.041 48 V CB 2.172 34.006 31.823 0.018 0.000 1.071 48 V HN 0.590 nan 8.190 nan 0.000 0.441 49 I N 1.308 121.891 120.570 0.022 0.000 2.447 49 I HA 0.649 4.821 4.170 0.003 0.000 0.287 49 I C 0.646 176.782 176.117 0.032 0.000 1.023 49 I CA -0.430 60.881 61.300 0.020 0.000 1.083 49 I CB 1.816 39.827 38.000 0.018 0.000 1.245 49 I HN 0.991 nan 8.210 nan 0.000 0.434 50 G N 5.423 114.239 108.800 0.028 0.000 2.415 50 G HA2 0.530 4.491 3.960 0.003 0.000 0.269 50 G HA3 0.530 4.491 3.960 0.003 0.000 0.269 50 G C -0.736 174.191 174.900 0.045 0.000 1.209 50 G CA -0.204 44.922 45.100 0.044 0.000 0.835 50 G HN 0.335 nan 8.290 nan 0.000 0.534 51 V N 1.408 121.359 119.914 0.062 0.000 2.487 51 V HA 0.406 4.527 4.120 0.003 0.000 0.298 51 V C 0.603 176.737 176.094 0.066 0.000 1.028 51 V CA -0.694 61.637 62.300 0.052 0.000 0.860 51 V CB 1.604 33.453 31.823 0.044 0.000 0.991 51 V HN 0.863 nan 8.190 nan 0.000 0.427 52 T N 2.374 116.962 114.554 0.057 0.000 2.868 52 T HA 0.281 4.633 4.350 0.003 0.000 0.292 52 T C 1.036 175.782 174.700 0.077 0.000 1.028 52 T CA 0.507 62.647 62.100 0.067 0.000 1.059 52 T CB 1.070 69.970 68.868 0.053 0.000 0.991 52 T HN 0.990 nan 8.240 nan 0.000 0.531 53 T N -0.756 113.853 114.554 0.093 0.000 3.084 53 T HA 0.437 4.788 4.350 0.003 0.000 0.270 53 T C 0.200 174.960 174.700 0.101 0.000 1.008 53 T CA 0.112 62.273 62.100 0.103 0.000 0.900 53 T CB -0.245 68.699 68.868 0.128 0.000 1.084 53 T HN 0.754 nan 8.240 nan 0.000 0.538 54 S N -0.087 115.666 115.700 0.088 0.000 2.611 54 S HA 0.423 4.894 4.470 0.003 0.000 0.270 54 S C 0.842 175.485 174.600 0.072 0.000 1.131 54 S CA -0.081 58.173 58.200 0.090 0.000 0.826 54 S CB 0.911 64.174 63.200 0.105 0.000 1.095 54 S HN 0.283 nan 8.310 nan 0.000 0.461 55 S N 1.178 116.919 115.700 0.068 0.000 2.383 55 S HA -0.117 4.355 4.470 0.003 0.000 0.227 55 S C 1.695 176.328 174.600 0.054 0.000 1.026 55 S CA 0.936 59.167 58.200 0.052 0.000 0.981 55 S CB -0.649 62.577 63.200 0.043 0.000 0.818 55 S HN 0.737 nan 8.310 nan 0.000 0.472 56 R N 0.980 121.520 120.500 0.067 0.000 2.073 56 R HA -0.025 4.317 4.340 0.003 0.000 0.234 56 R C 2.655 178.995 176.300 0.067 0.000 1.134 56 R CA 1.972 58.112 56.100 0.067 0.000 0.952 56 R CB -1.136 29.209 30.300 0.077 0.000 0.850 56 R HN 0.446 nan 8.270 nan 0.000 0.433 57 T N 0.120 114.716 114.554 0.070 0.000 2.746 57 T HA -0.149 4.203 4.350 0.003 0.000 0.267 57 T C 1.801 176.521 174.700 0.034 0.000 1.039 57 T CA 1.851 63.985 62.100 0.057 0.000 1.142 57 T CB -0.338 68.575 68.868 0.075 0.000 0.866 57 T HN 0.335 nan 8.240 nan 0.000 0.444 58 T N 2.023 116.600 114.554 0.038 0.000 2.635 58 T HA -0.147 4.205 4.350 0.003 0.000 0.267 58 T C 2.354 177.063 174.700 0.015 0.000 1.040 58 T CA 1.431 63.547 62.100 0.026 0.000 1.156 58 T CB -0.619 68.266 68.868 0.029 0.000 0.863 58 T HN 0.463 nan 8.240 nan 0.000 0.430 59 A N 0.875 123.708 122.820 0.022 0.000 1.902 59 A HA -0.171 4.151 4.320 0.003 0.000 0.217 59 A C 2.270 179.859 177.584 0.008 0.000 1.181 59 A CA 1.970 54.017 52.037 0.018 0.000 0.623 59 A CB -0.724 18.292 19.000 0.028 0.000 0.818 59 A HN 0.603 nan 8.150 nan 0.000 0.443 60 Q N -0.596 119.208 119.800 0.006 0.000 2.046 60 Q HA -0.093 4.249 4.340 0.003 0.000 0.200 60 Q C 2.220 178.181 176.000 -0.065 0.000 0.975 60 Q CA 1.489 57.273 55.803 -0.031 0.000 0.836 60 Q CB -0.341 28.358 28.738 -0.066 0.000 0.896 60 Q HN 0.579 nan 8.270 nan 0.000 0.428 61 A N 0.659 123.447 122.820 -0.053 0.000 1.902 61 A HA -0.253 4.069 4.320 0.003 0.000 0.217 61 A C 1.949 179.509 177.584 -0.040 0.000 1.181 61 A CA 1.716 53.719 52.037 -0.056 0.000 0.623 61 A CB -0.585 18.396 19.000 -0.032 0.000 0.818 61 A HN 0.542 nan 8.150 nan 0.000 0.443 62 Q N -0.785 119.001 119.800 -0.022 0.000 2.079 62 Q HA -0.069 4.273 4.340 0.003 0.000 0.200 62 Q C 2.417 178.406 176.000 -0.018 0.000 0.974 62 Q CA 1.312 57.106 55.803 -0.015 0.000 0.840 62 Q CB -0.376 28.359 28.738 -0.005 0.000 0.898 62 Q HN 0.693 nan 8.270 nan 0.000 0.430 63 A N 0.682 123.491 122.820 -0.020 0.000 1.933 63 A HA -0.142 4.179 4.320 0.003 0.000 0.218 63 A C 1.933 179.500 177.584 -0.029 0.000 1.175 63 A CA 1.101 53.127 52.037 -0.018 0.000 0.628 63 A CB -0.524 18.469 19.000 -0.011 0.000 0.814 63 A HN 0.308 nan 8.150 nan 0.000 0.444 64 L N -1.214 119.980 121.223 -0.048 0.000 2.478 64 L HA 0.136 4.478 4.340 0.003 0.000 0.223 64 L C 1.654 178.496 176.870 -0.047 0.000 1.140 64 L CA 0.568 55.373 54.840 -0.059 0.000 0.842 64 L CB -0.243 41.759 42.059 -0.096 0.000 0.953 64 L HN 0.598 nan 8.230 nan 0.000 0.452 65 G N 0.844 109.622 108.800 -0.037 0.000 2.147 65 G HA2 -0.283 3.679 3.960 0.003 0.000 0.244 65 G HA3 -0.283 3.679 3.960 0.003 0.000 0.244 65 G C 0.175 175.056 174.900 -0.032 0.000 1.005 65 G CA -0.260 44.823 45.100 -0.029 0.000 0.713 65 G HN 0.286 nan 8.290 nan 0.000 0.515 66 I N 1.551 122.097 120.570 -0.040 0.000 2.396 66 I HA 0.220 4.392 4.170 0.003 0.000 0.289 66 I C -1.662 174.442 176.117 -0.022 0.000 1.056 66 I CA -2.007 59.269 61.300 -0.040 0.000 1.365 66 I CB 1.044 39.009 38.000 -0.058 0.000 1.407 66 I HN -0.097 nan 8.210 nan 0.000 0.509 67 P HA 0.223 nan 4.420 nan 0.000 0.268 67 P C -0.940 176.361 177.300 0.000 0.000 1.205 67 P CA 0.033 63.130 63.100 -0.006 0.000 0.771 67 P CB 0.588 32.286 31.700 -0.003 0.000 0.858 68 L N 2.957 124.182 121.223 0.003 0.000 2.354 68 L HA 0.584 4.926 4.340 0.003 0.000 0.269 68 L C 0.310 177.187 176.870 0.011 0.000 1.005 68 L CA -0.706 54.140 54.840 0.010 0.000 0.819 68 L CB 2.036 44.102 42.059 0.010 0.000 1.311 68 L HN 0.243 nan 8.230 nan 0.000 0.423 69 K N 0.529 120.939 120.400 0.015 0.000 2.477 69 K HA 0.426 4.748 4.320 0.003 0.000 0.255 69 K C -0.909 175.701 176.600 0.016 0.000 0.952 69 K CA -0.675 55.621 56.287 0.014 0.000 0.826 69 K CB 2.476 34.984 32.500 0.013 0.000 1.331 69 K HN 0.488 nan 8.250 nan 0.000 0.437 70 S N 1.170 116.878 115.700 0.014 0.000 2.568 70 S HA -0.004 4.468 4.470 0.003 0.000 0.282 70 S C 1.401 176.010 174.600 0.013 0.000 1.338 70 S CA -0.252 57.956 58.200 0.014 0.000 1.045 70 S CB 0.292 63.498 63.200 0.010 0.000 0.873 70 S HN 0.560 nan 8.310 nan 0.000 0.516 71 I N 2.929 123.508 120.570 0.014 0.000 2.300 71 I HA -0.193 3.979 4.170 0.003 0.000 0.252 71 I C 1.599 177.719 176.117 0.004 0.000 1.119 71 I CA 1.769 63.075 61.300 0.009 0.000 1.384 71 I CB -0.313 37.691 38.000 0.008 0.000 1.062 71 I HN 0.652 nan 8.210 nan 0.000 0.426 72 D N 0.271 120.673 120.400 0.004 0.000 2.264 72 D HA -0.143 4.499 4.640 0.003 0.000 0.208 72 D C 1.590 177.891 176.300 0.002 0.000 0.966 72 D CA 0.983 54.983 54.000 0.001 0.000 0.864 72 D CB -0.046 40.755 40.800 0.002 0.000 0.933 72 D HN 0.577 nan 8.370 nan 0.000 0.499 73 E N 0.108 120.310 120.200 0.004 0.000 2.476 73 E HA 0.085 4.437 4.350 0.003 0.000 0.196 73 E C 0.183 176.786 176.600 0.004 0.000 1.029 73 E CA -0.156 56.247 56.400 0.004 0.000 0.896 73 E CB 1.110 30.813 29.700 0.006 0.000 1.012 73 E HN 0.082 nan 8.360 nan 0.000 0.475 74 V N -2.659 117.257 119.914 0.004 0.000 2.962 74 V HA 0.377 4.498 4.120 0.003 0.000 0.313 74 V C 0.064 176.158 176.094 0.000 0.000 1.099 74 V CA -0.846 61.457 62.300 0.004 0.000 0.971 74 V CB 2.245 34.073 31.823 0.008 0.000 1.028 74 V HN -0.232 nan 8.190 nan 0.000 0.430 75 D N 1.301 121.701 120.400 -0.000 0.000 2.301 75 D HA 0.193 4.834 4.640 0.003 0.000 0.206 75 D C 0.837 177.133 176.300 -0.007 0.000 0.979 75 D CA 1.573 55.570 54.000 -0.004 0.000 0.874 75 D CB 0.874 41.672 40.800 -0.004 0.000 0.968 75 D HN 0.966 nan 8.370 nan 0.000 0.510 76 S N -1.323 114.374 115.700 -0.005 0.000 2.625 76 S HA 0.572 5.044 4.470 0.003 0.000 0.271 76 S C -0.976 173.623 174.600 -0.002 0.000 1.161 76 S CA -0.873 57.322 58.200 -0.009 0.000 0.820 76 S CB 2.152 65.346 63.200 -0.010 0.000 1.137 76 S HN -0.213 nan 8.310 nan 0.000 0.470 77 V N 2.435 122.344 119.914 -0.007 0.000 2.417 77 V HA 0.377 4.499 4.120 0.003 0.000 0.291 77 V C 0.320 176.422 176.094 0.014 0.000 1.024 77 V CA -0.554 61.750 62.300 0.007 0.000 0.861 77 V CB 1.465 33.287 31.823 -0.000 0.000 0.985 77 V HN 1.016 nan 8.190 nan 0.000 0.436 78 D N 2.584 123.004 120.400 0.032 0.000 2.103 78 D HA -0.008 4.634 4.640 0.003 0.000 0.199 78 D C 0.279 176.609 176.300 0.050 0.000 0.978 78 D CA 1.549 55.572 54.000 0.039 0.000 0.829 78 D CB 0.616 41.446 40.800 0.050 0.000 0.981 78 D HN 0.334 nan 8.370 nan 0.000 0.464 79 V N 0.234 120.191 119.914 0.072 0.000 2.777 79 V HA 0.271 4.393 4.120 0.003 0.000 0.306 79 V C -0.566 175.588 176.094 0.101 0.000 1.112 79 V CA -0.583 61.767 62.300 0.085 0.000 0.917 79 V CB 2.449 34.347 31.823 0.125 0.000 1.018 79 V HN -0.109 nan 8.190 nan 0.000 0.426 80 T N 3.714 118.329 114.554 0.101 0.000 2.848 80 T HA 0.665 5.016 4.350 0.003 0.000 0.285 80 T C -0.832 173.901 174.700 0.055 0.000 0.995 80 T CA -0.464 61.714 62.100 0.130 0.000 0.970 80 T CB 1.892 70.859 68.868 0.165 0.000 0.976 80 T HN 0.349 nan 8.240 nan 0.000 0.441 81 V N 3.452 123.264 119.914 -0.171 0.000 2.448 81 V HA 0.677 4.799 4.120 0.003 0.000 0.295 81 V C -0.634 175.351 176.094 -0.181 0.000 1.025 81 V CA -0.535 61.501 62.300 -0.441 0.000 0.859 81 V CB 1.853 32.788 31.823 -1.480 0.000 0.988 81 V HN 0.873 nan 8.190 nan 0.000 0.431 82 D N 2.189 122.594 120.400 0.009 0.000 2.596 82 D HA 0.634 5.276 4.640 0.003 0.000 0.262 82 D C 0.127 176.400 176.300 -0.044 0.000 1.210 82 D CA 0.059 54.097 54.000 0.063 0.000 0.873 82 D CB 2.595 43.527 40.800 0.219 0.000 1.408 82 D HN 0.635 nan 8.370 nan 0.000 0.441 83 G N -0.724 107.978 108.800 -0.163 0.000 2.532 83 G HA2 0.714 4.676 3.960 0.003 0.000 0.291 83 G HA3 0.714 4.676 3.960 0.003 0.000 0.291 83 G C -1.080 173.417 174.900 -0.671 0.000 1.349 83 G CA 0.019 44.943 45.100 -0.294 0.000 1.038 83 G HN 0.596 nan 8.290 nan 0.000 0.518 84 A N -1.324 121.105 122.820 -0.651 0.000 2.574 84 A HA 0.593 4.915 4.320 0.003 0.000 0.297 84 A C 0.083 177.284 177.584 -0.638 0.000 1.062 84 A CA -0.441 51.056 52.037 -0.900 0.000 0.686 84 A CB 1.316 19.560 19.000 -1.261 0.000 1.285 84 A HN 0.436 nan 8.150 nan 0.000 0.403 85 D N 0.519 120.488 120.400 -0.719 0.000 2.183 85 D HA 0.058 4.700 4.640 0.003 0.000 0.205 85 D C 0.011 175.938 176.300 -0.622 0.000 0.962 85 D CA 1.309 54.795 54.000 -0.857 0.000 0.849 85 D CB 0.609 40.460 40.800 -1.581 0.000 0.978 85 D HN 0.700 nan 8.370 nan 0.000 0.488 86 E N -0.066 119.831 120.200 -0.504 0.000 2.331 86 E HA 0.470 4.822 4.350 0.003 0.000 0.275 86 E C -1.334 175.113 176.600 -0.255 0.000 0.895 86 E CA -0.592 55.630 56.400 -0.295 0.000 0.753 86 E CB 3.519 33.117 29.700 -0.171 0.000 1.216 86 E HN -0.263 nan 8.360 nan 0.000 0.434 87 V N 2.287 122.105 119.914 -0.159 0.000 2.577 87 V HA 0.220 4.342 4.120 0.003 0.000 0.303 87 V C -0.516 175.521 176.094 -0.094 0.000 1.042 87 V CA -0.952 61.307 62.300 -0.067 0.000 0.872 87 V CB 1.738 33.552 31.823 -0.015 0.000 0.998 87 V HN 0.764 nan 8.190 nan 0.000 0.423 88 D N 5.233 125.591 120.400 -0.069 0.000 2.432 88 D HA 0.443 5.085 4.640 0.003 0.000 0.258 88 D C -2.216 173.958 176.300 -0.210 0.000 1.146 88 D CA -2.357 51.583 54.000 -0.099 0.000 1.015 88 D CB 1.095 41.872 40.800 -0.039 0.000 1.107 88 D HN 0.238 nan 8.370 nan 0.000 0.529 89 P HA 0.096 nan 4.420 nan 0.000 0.242 89 P C -0.147 177.048 177.300 -0.175 0.000 1.197 89 P CA 0.650 63.601 63.100 -0.247 0.000 0.765 89 P CB -0.051 31.581 31.700 -0.113 0.000 0.936 90 N N -1.021 117.653 118.700 -0.045 0.000 2.235 90 N HA 0.193 4.935 4.740 0.003 0.000 0.209 90 N C -0.552 175.143 175.510 0.307 0.000 1.122 90 N CA -0.252 52.890 53.050 0.154 0.000 0.845 90 N CB -0.415 38.137 38.487 0.109 0.000 1.004 90 N HN -0.100 nan 8.380 nan 0.000 0.499 91 F N -0.484 119.488 119.950 0.037 0.000 3.093 91 F HA -0.277 4.252 4.527 0.003 0.000 0.287 91 F C -0.168 175.687 175.800 0.092 0.000 0.882 91 F CA 0.112 58.135 58.000 0.038 0.000 1.063 91 F CB -1.975 36.996 39.000 -0.049 0.000 1.097 91 F HN 0.194 nan 8.300 nan 0.000 0.604 92 N N 0.671 119.513 118.700 0.238 0.000 2.509 92 N HA 0.712 5.454 4.740 0.003 0.000 0.287 92 N C 0.499 176.205 175.510 0.327 0.000 1.121 92 N CA 0.413 53.632 53.050 0.281 0.000 0.977 92 N CB 1.796 40.394 38.487 0.184 0.000 1.167 92 N HN 0.317 nan 8.380 nan 0.000 0.476 93 G N -0.079 108.983 108.800 0.437 0.000 2.680 93 G HA2 0.685 4.647 3.960 0.003 0.000 0.290 93 G HA3 0.685 4.647 3.960 0.003 0.000 0.290 93 G C -0.919 174.013 174.900 0.053 0.000 1.355 93 G CA -0.529 44.650 45.100 0.131 0.000 0.903 93 G HN 0.429 nan 8.290 nan 0.000 0.474 94 I N 0.644 121.133 120.570 -0.135 0.000 2.377 94 I HA 0.405 4.576 4.170 0.003 0.000 0.293 94 I C -0.027 175.877 176.117 -0.355 0.000 0.987 94 I CA -0.517 60.722 61.300 -0.101 0.000 1.185 94 I CB 1.952 39.921 38.000 -0.052 0.000 1.341 94 I HN 0.252 nan 8.210 nan 0.000 0.455 95 K N 2.940 123.171 120.400 -0.281 0.000 2.395 95 K HA 0.733 5.055 4.320 0.003 0.000 0.245 95 K C 0.330 176.864 176.600 -0.110 0.000 1.017 95 K CA -0.567 55.456 56.287 -0.439 0.000 0.852 95 K CB 2.064 34.010 32.500 -0.923 0.000 1.311 95 K HN 0.789 nan 8.250 nan 0.000 0.452 96 G N -0.247 108.493 108.800 -0.099 0.000 2.192 96 G HA2 -0.192 3.770 3.960 0.003 0.000 0.193 96 G HA3 -0.192 3.770 3.960 0.003 0.000 0.193 96 G C 0.834 175.787 174.900 0.088 0.000 0.999 96 G CA 0.062 45.198 45.100 0.060 0.000 0.659 96 G HN 0.775 nan 8.290 nan 0.000 0.503 97 G N 0.605 109.430 108.800 0.040 0.000 2.462 97 G HA2 0.220 4.182 3.960 0.003 0.000 0.220 97 G HA3 0.220 4.182 3.960 0.003 0.000 0.220 97 G C 1.490 176.451 174.900 0.102 0.000 1.121 97 G CA 1.626 46.840 45.100 0.190 0.000 0.758 97 G HN 1.492 nan 8.290 nan 0.000 0.559 98 G N -1.233 107.577 108.800 0.018 0.000 3.088 98 G HA2 0.408 4.370 3.960 0.003 0.000 0.217 98 G HA3 0.408 4.370 3.960 0.003 0.000 0.217 98 G C 1.110 175.986 174.900 -0.039 0.000 1.159 98 G CA 0.488 45.578 45.100 -0.016 0.000 0.760 98 G HN 1.345 nan 8.290 nan 0.000 0.550 99 G N -1.194 107.619 108.800 0.023 0.000 2.176 99 G HA2 0.056 4.018 3.960 0.003 0.000 0.232 99 G HA3 0.056 4.018 3.960 0.003 0.000 0.232 99 G C 0.806 175.893 174.900 0.311 0.000 0.986 99 G CA 0.402 45.575 45.100 0.122 0.000 0.643 99 G HN 1.300 nan 8.290 nan 0.000 0.522 100 A N 0.413 123.352 122.820 0.199 0.000 2.594 100 A HA 0.669 4.991 4.320 0.003 0.000 0.287 100 A C 1.980 179.680 177.584 0.194 0.000 1.227 100 A CA 0.805 52.960 52.037 0.198 0.000 0.952 100 A CB -0.358 18.731 19.000 0.149 0.000 1.161 100 A HN 1.350 nan 8.150 nan 0.000 0.524 101 L N -2.558 118.795 121.223 0.217 0.000 2.129 101 L HA -0.152 4.190 4.340 0.003 0.000 0.212 101 L C 2.063 179.114 176.870 0.302 0.000 1.087 101 L CA 1.787 56.811 54.840 0.306 0.000 0.757 101 L CB -0.716 41.542 42.059 0.332 0.000 0.896 101 L HN 0.323 nan 8.230 nan 0.000 0.434 102 L N 0.059 121.403 121.223 0.201 0.000 2.007 102 L HA -0.061 4.281 4.340 0.003 0.000 0.205 102 L C 2.510 179.447 176.870 0.112 0.000 1.073 102 L CA 1.812 56.727 54.840 0.126 0.000 0.744 102 L CB -0.446 41.673 42.059 0.099 0.000 0.898 102 L HN 0.231 nan 8.230 nan 0.000 0.435 103 M N -0.744 118.928 119.600 0.121 0.000 2.213 103 M HA -0.187 4.295 4.480 0.003 0.000 0.263 103 M C 2.037 178.419 176.300 0.136 0.000 1.062 103 M CA 1.603 56.965 55.300 0.103 0.000 1.105 103 M CB -0.372 32.286 32.600 0.097 0.000 1.385 103 M HN 0.338 nan 8.290 nan 0.000 0.417 104 E N 0.292 120.616 120.200 0.208 0.000 2.077 104 E HA -0.227 4.125 4.350 0.003 0.000 0.193 104 E C 1.981 178.816 176.600 0.391 0.000 0.989 104 E CA 1.139 57.713 56.400 0.290 0.000 0.800 104 E CB -0.118 29.773 29.700 0.318 0.000 0.746 104 E HN 0.415 nan 8.360 nan 0.000 0.452 105 K N 0.845 121.454 120.400 0.348 0.000 2.103 105 K HA -0.101 4.221 4.320 0.003 0.000 0.204 105 K C 2.059 178.624 176.600 -0.059 0.000 1.052 105 K CA 0.745 57.038 56.287 0.009 0.000 0.945 105 K CB 0.023 32.272 32.500 -0.419 0.000 0.722 105 K HN 0.046 nan 8.250 nan 0.000 0.443 106 I N 0.486 121.047 120.570 -0.016 0.000 2.179 106 I HA -0.286 3.886 4.170 0.003 0.000 0.242 106 I C 2.125 178.216 176.117 -0.044 0.000 1.088 106 I CA 1.027 62.306 61.300 -0.036 0.000 1.357 106 I CB -0.120 37.875 38.000 -0.008 0.000 1.051 106 I HN -0.014 nan 8.210 nan 0.000 0.409 107 V N 0.763 120.669 119.914 -0.015 0.000 2.358 107 V HA -0.167 3.954 4.120 0.003 0.000 0.246 107 V C 2.568 178.567 176.094 -0.159 0.000 1.047 107 V CA 2.065 64.340 62.300 -0.042 0.000 1.035 107 V CB -1.339 30.495 31.823 0.017 0.000 0.658 107 V HN 0.570 nan 8.190 nan 0.000 0.452 108 G N -0.492 108.159 108.800 -0.248 0.000 2.442 108 G HA2 -0.251 3.710 3.960 0.003 0.000 0.219 108 G HA3 -0.251 3.710 3.960 0.003 0.000 0.219 108 G C 1.672 176.272 174.900 -0.501 0.000 1.141 108 G CA 1.584 46.227 45.100 -0.761 0.000 0.763 108 G HN 0.461 nan 8.290 nan 0.000 0.554 109 T N 0.799 115.201 114.554 -0.253 0.000 2.915 109 T HA 0.060 4.412 4.350 0.003 0.000 0.269 109 T C 1.945 176.562 174.700 -0.139 0.000 1.071 109 T CA 0.504 62.501 62.100 -0.172 0.000 1.132 109 T CB -0.073 68.716 68.868 -0.131 0.000 0.878 109 T HN 0.146 nan 8.240 nan 0.000 0.479 110 L N 0.959 122.100 121.223 -0.136 0.000 2.653 110 L HA 0.195 4.537 4.340 0.003 0.000 0.231 110 L C 0.245 177.060 176.870 -0.092 0.000 1.153 110 L CA 0.024 54.811 54.840 -0.089 0.000 0.933 110 L CB 0.110 42.132 42.059 -0.063 0.000 1.175 110 L HN 0.057 nan 8.230 nan 0.000 0.473 111 T N -0.334 114.135 114.554 -0.142 0.000 2.799 111 T HA 0.186 4.537 4.350 0.003 0.000 0.286 111 T C 1.070 175.734 174.700 -0.061 0.000 0.973 111 T CA -0.476 61.559 62.100 -0.108 0.000 1.035 111 T CB 2.068 70.826 68.868 -0.182 0.000 0.932 111 T HN 0.104 nan 8.240 nan 0.000 0.469 112 K N 1.443 121.828 120.400 -0.025 0.000 2.031 112 K HA -0.032 4.290 4.320 0.003 0.000 0.205 112 K C 0.449 177.044 176.600 -0.007 0.000 1.049 112 K CA 0.895 57.173 56.287 -0.015 0.000 0.939 112 K CB 0.189 32.686 32.500 -0.004 0.000 0.717 112 K HN 0.441 nan 8.250 nan 0.000 0.438 113 D N -0.076 120.329 120.400 0.009 0.000 2.446 113 D HA 0.027 4.669 4.640 0.003 0.000 0.251 113 D C -1.785 174.535 176.300 0.033 0.000 1.137 113 D CA -0.599 53.399 54.000 -0.003 0.000 0.890 113 D CB 0.276 41.077 40.800 0.000 0.000 1.071 113 D HN -0.074 nan 8.370 nan 0.000 0.528 114 Y N 4.793 124.992 120.300 -0.168 0.000 2.367 114 Y HA 0.475 5.027 4.550 0.003 0.000 0.342 114 Y C -0.720 174.999 175.900 -0.303 0.000 0.979 114 Y CA -1.218 56.760 58.100 -0.204 0.000 1.161 114 Y CB 0.360 38.696 38.460 -0.206 0.000 1.155 114 Y HN 0.306 nan 8.280 nan 0.000 0.503 115 I N 6.149 126.534 120.570 -0.308 0.000 2.436 115 I HA 0.208 4.380 4.170 0.003 0.000 0.289 115 I C -1.051 174.880 176.117 -0.311 0.000 1.010 115 I CA -0.817 60.246 61.300 -0.395 0.000 1.098 115 I CB 1.282 39.070 38.000 -0.355 0.000 1.266 115 I HN 0.453 nan 8.210 nan 0.000 0.434 116 W N 5.784 126.850 121.300 -0.390 0.000 2.438 116 W HA 0.540 5.203 4.660 0.004 0.000 0.324 116 W C -0.370 176.018 176.519 -0.218 0.000 1.119 116 W CA -1.060 56.093 57.345 -0.321 0.000 1.221 116 W CB 1.567 30.843 29.460 -0.307 0.000 1.253 116 W HN 0.118 nan 8.180 nan 0.000 0.555 117 V N 2.272 122.206 119.914 0.035 0.000 2.459 117 V HA 0.863 4.985 4.120 0.003 0.000 0.295 117 V C -0.345 175.739 176.094 -0.017 0.000 1.029 117 V CA -1.004 61.300 62.300 0.007 0.000 0.874 117 V CB 0.749 32.581 31.823 0.014 0.000 0.985 117 V HN 0.406 nan 8.190 nan 0.000 0.438 118 V N 0.785 120.692 119.914 -0.012 0.000 3.232 118 V HA 0.703 4.825 4.120 0.003 0.000 0.303 118 V C -0.839 175.242 176.094 -0.022 0.000 1.311 118 V CA -0.639 61.635 62.300 -0.043 0.000 1.061 118 V CB 2.059 33.834 31.823 -0.080 0.000 1.085 118 V HN 1.074 nan 8.190 nan 0.000 0.447 119 D N -0.048 120.333 120.400 -0.032 0.000 2.340 119 D HA 0.258 4.900 4.640 0.003 0.000 0.251 119 D C 0.455 176.734 176.300 -0.035 0.000 1.080 119 D CA -0.460 53.525 54.000 -0.025 0.000 0.971 119 D CB 1.823 42.611 40.800 -0.020 0.000 1.137 119 D HN 0.564 nan 8.370 nan 0.000 0.475 120 E N 0.145 120.329 120.200 -0.027 0.000 2.219 120 E HA -0.178 4.174 4.350 0.003 0.000 0.198 120 E C 1.990 178.566 176.600 -0.039 0.000 0.998 120 E CA 1.270 57.651 56.400 -0.031 0.000 0.818 120 E CB -0.234 29.453 29.700 -0.022 0.000 0.741 120 E HN 0.630 nan 8.360 nan 0.000 0.477 121 S N 0.257 115.934 115.700 -0.037 0.000 2.474 121 S HA -0.038 4.434 4.470 0.003 0.000 0.235 121 S C 1.470 176.036 174.600 -0.056 0.000 0.997 121 S CA 0.491 58.669 58.200 -0.037 0.000 0.949 121 S CB 0.072 63.256 63.200 -0.027 0.000 0.766 121 S HN 0.015 nan 8.310 nan 0.000 0.517 122 K N 0.687 121.039 120.400 -0.080 0.000 2.459 122 K HA 0.279 4.601 4.320 0.003 0.000 0.193 122 K C 0.044 176.576 176.600 -0.114 0.000 1.030 122 K CA 0.123 56.337 56.287 -0.121 0.000 1.026 122 K CB -0.254 32.145 32.500 -0.169 0.000 0.809 122 K HN 0.436 nan 8.250 nan 0.000 0.504 123 M N 1.980 121.527 119.600 -0.088 0.000 2.105 123 M HA 0.139 4.621 4.480 0.003 0.000 0.350 123 M C 0.060 176.313 176.300 -0.079 0.000 1.308 123 M CA -0.886 54.359 55.300 -0.093 0.000 1.108 123 M CB 0.402 32.951 32.600 -0.085 0.000 1.622 123 M HN -0.184 nan 8.290 nan 0.000 0.468 124 V N 0.376 120.241 119.914 -0.081 0.000 2.914 124 V HA 0.584 4.706 4.120 0.003 0.000 0.314 124 V C 0.434 176.490 176.094 -0.063 0.000 1.084 124 V CA -0.785 61.479 62.300 -0.061 0.000 0.963 124 V CB 2.113 33.906 31.823 -0.050 0.000 1.025 124 V HN 0.637 nan 8.190 nan 0.000 0.432 125 D N 1.273 121.644 120.400 -0.049 0.000 2.144 125 D HA 0.060 4.702 4.640 0.003 0.000 0.200 125 D C 0.659 176.935 176.300 -0.041 0.000 0.978 125 D CA 1.772 55.744 54.000 -0.046 0.000 0.833 125 D CB 0.189 40.968 40.800 -0.035 0.000 0.961 125 D HN 0.799 nan 8.370 nan 0.000 0.470 126 T N 0.414 114.945 114.554 -0.038 0.000 2.921 126 T HA 0.407 4.759 4.350 0.003 0.000 0.297 126 T C 0.127 174.805 174.700 -0.037 0.000 1.013 126 T CA -0.710 61.370 62.100 -0.035 0.000 0.990 126 T CB 2.191 71.039 68.868 -0.034 0.000 1.023 126 T HN -0.148 nan 8.240 nan 0.000 0.447 127 L N 1.893 123.096 121.223 -0.034 0.000 2.467 127 L HA 0.475 4.816 4.340 0.003 0.000 0.270 127 L C 1.536 178.376 176.870 -0.050 0.000 1.205 127 L CA 0.676 55.496 54.840 -0.033 0.000 0.828 127 L CB 0.244 42.289 42.059 -0.022 0.000 1.101 127 L HN 1.095 nan 8.230 nan 0.000 0.479 128 G N 0.435 109.216 108.800 -0.033 0.000 2.421 128 G HA2 -0.186 3.775 3.960 0.003 0.000 0.188 128 G HA3 -0.186 3.775 3.960 0.003 0.000 0.188 128 G C 0.826 175.698 174.900 -0.047 0.000 1.001 128 G CA 0.328 45.387 45.100 -0.067 0.000 0.693 128 G HN 0.777 nan 8.290 nan 0.000 0.479 129 A N -0.012 122.800 122.820 -0.014 0.000 1.930 129 A HA 0.474 4.796 4.320 0.003 0.000 0.217 129 A C 0.987 178.561 177.584 -0.017 0.000 1.175 129 A CA 1.095 53.119 52.037 -0.020 0.000 0.627 129 A CB -0.297 18.701 19.000 -0.003 0.000 0.815 129 A HN 1.011 nan 8.150 nan 0.000 0.443 130 F N 2.100 122.001 119.950 -0.082 0.000 2.506 130 F HA 0.269 4.799 4.527 0.006 0.000 0.371 130 F C 0.837 176.586 175.800 -0.085 0.000 1.078 130 F CA -0.580 57.372 58.000 -0.080 0.000 1.195 130 F CB 0.401 39.350 39.000 -0.086 0.000 1.099 130 F HN 0.135 nan 8.300 nan 0.000 0.548 131 R N 5.355 125.552 120.500 -0.505 0.000 2.538 131 R HA 0.085 4.427 4.340 0.003 0.000 0.282 131 R C -0.689 175.573 176.300 -0.062 0.000 1.009 131 R CA -0.605 55.337 56.100 -0.262 0.000 1.063 131 R CB 0.258 30.373 30.300 -0.307 0.000 0.945 131 R HN 0.539 nan 8.270 nan 0.000 0.414 132 L N 6.269 127.473 121.223 -0.032 0.000 2.418 132 L HA 0.228 4.570 4.340 0.003 0.000 0.274 132 L C -2.316 174.598 176.870 0.074 0.000 1.135 132 L CA -1.738 53.132 54.840 0.049 0.000 0.870 132 L CB 0.672 42.707 42.059 -0.040 0.000 1.154 132 L HN 0.430 nan 8.230 nan 0.000 0.462 133 P HA 0.263 nan 4.420 nan 0.000 0.280 133 P C -1.363 176.049 177.300 0.187 0.000 1.244 133 P CA -0.188 63.011 63.100 0.166 0.000 0.784 133 P CB 1.292 33.114 31.700 0.204 0.000 0.913 134 V N 2.893 122.920 119.914 0.189 0.000 2.577 134 V HA 0.291 4.413 4.120 0.003 0.000 0.303 134 V C 0.032 176.284 176.094 0.263 0.000 1.042 134 V CA -0.670 61.767 62.300 0.228 0.000 0.872 134 V CB 1.673 33.622 31.823 0.209 0.000 0.998 134 V HN 0.470 nan 8.190 nan 0.000 0.423 135 E N 3.664 124.013 120.200 0.249 0.000 2.259 135 E HA 0.613 4.965 4.350 0.003 0.000 0.281 135 E C -0.766 175.977 176.600 0.238 0.000 1.027 135 E CA -0.433 56.117 56.400 0.251 0.000 0.838 135 E CB 1.651 31.474 29.700 0.205 0.000 1.066 135 E HN 0.675 nan 8.360 nan 0.000 0.401 136 V N 1.591 121.666 119.914 0.269 0.000 2.789 136 V HA 0.491 4.613 4.120 0.003 0.000 0.311 136 V C -0.253 175.953 176.094 0.186 0.000 1.073 136 V CA -1.135 61.314 62.300 0.248 0.000 0.921 136 V CB 1.548 33.558 31.823 0.311 0.000 1.009 136 V HN 0.471 nan 8.190 nan 0.000 0.426 137 V N 4.420 124.411 119.914 0.129 0.000 2.720 137 V HA -0.013 4.109 4.120 0.003 0.000 0.307 137 V C 1.714 177.831 176.094 0.037 0.000 1.071 137 V CA 0.634 62.973 62.300 0.066 0.000 1.199 137 V CB 0.323 32.201 31.823 0.092 0.000 0.900 137 V HN 1.098 nan 8.190 nan 0.000 0.494 138 Q N 2.678 122.386 119.800 -0.153 0.000 2.050 138 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 138 Q C 0.498 176.516 176.000 0.031 0.000 0.980 138 Q CA 1.398 57.006 55.803 -0.325 0.000 0.840 138 Q CB -0.001 28.380 28.738 -0.596 0.000 0.898 138 Q HN 0.767 nan 8.270 nan 0.000 0.424 139 Y N 0.734 121.019 120.300 -0.024 0.000 2.605 139 Y HA 0.209 4.762 4.550 0.005 0.000 0.336 139 Y C 1.002 176.937 175.900 0.058 0.000 1.111 139 Y CA 1.071 59.184 58.100 0.022 0.000 1.422 139 Y CB 0.310 38.770 38.460 -0.001 0.000 1.193 139 Y HN 0.395 nan 8.280 nan 0.000 0.526 140 G N 3.394 111.884 108.800 -0.517 0.000 2.176 140 G HA2 -0.347 3.615 3.960 0.003 0.000 0.253 140 G HA3 -0.347 3.615 3.960 0.003 0.000 0.253 140 G C 1.100 175.991 174.900 -0.014 0.000 0.979 140 G CA 0.378 45.321 45.100 -0.263 0.000 0.641 140 G HN 1.229 nan 8.290 nan 0.000 0.530 141 A N 0.160 123.054 122.820 0.125 0.000 1.933 141 A HA 0.051 4.373 4.320 0.003 0.000 0.218 141 A C 2.118 179.919 177.584 0.363 0.000 1.175 141 A CA 2.132 54.370 52.037 0.334 0.000 0.628 141 A CB -0.281 19.142 19.000 0.705 0.000 0.814 141 A HN 0.528 nan 8.150 nan 0.000 0.444 142 E N -0.491 119.854 120.200 0.240 0.000 2.107 142 E HA -0.133 4.218 4.350 0.003 0.000 0.191 142 E C 2.138 178.838 176.600 0.166 0.000 0.982 142 E CA 0.533 57.064 56.400 0.217 0.000 0.809 142 E CB -0.295 29.434 29.700 0.047 0.000 0.756 142 E HN 0.309 nan 8.360 nan 0.000 0.459 143 R N 0.924 121.460 120.500 0.060 0.000 2.075 143 R HA -0.074 4.268 4.340 0.003 0.000 0.232 143 R C 2.382 178.673 176.300 -0.015 0.000 1.126 143 R CA 0.487 56.598 56.100 0.019 0.000 0.963 143 R CB -1.041 29.244 30.300 -0.025 0.000 0.858 143 R HN 0.187 nan 8.270 nan 0.000 0.435 144 L N 0.177 121.368 121.223 -0.053 0.000 2.017 144 L HA -0.124 4.217 4.340 0.003 0.000 0.208 144 L C 2.136 178.784 176.870 -0.371 0.000 1.073 144 L CA 1.570 56.243 54.840 -0.279 0.000 0.745 144 L CB -0.792 41.066 42.059 -0.335 0.000 0.894 144 L HN 0.123 nan 8.230 nan 0.000 0.432 145 F N 0.385 120.200 119.950 -0.224 0.000 2.091 145 F HA -0.291 4.233 4.527 -0.004 0.000 0.299 145 F C 2.534 178.313 175.800 -0.036 0.000 1.103 145 F CA 1.867 59.797 58.000 -0.116 0.000 1.228 145 F CB -0.183 38.785 39.000 -0.053 0.000 0.984 145 F HN 0.031 nan 8.300 nan 0.000 0.477 146 R N -0.039 120.581 120.500 0.200 0.000 2.096 146 R HA -0.150 4.192 4.340 0.003 0.000 0.235 146 R C 2.120 178.405 176.300 -0.026 0.000 1.127 146 R CA 1.400 57.561 56.100 0.101 0.000 0.968 146 R CB -0.472 29.899 30.300 0.118 0.000 0.861 146 R HN 0.289 nan 8.270 nan 0.000 0.440 147 E N 0.129 120.284 120.200 -0.076 0.000 2.110 147 E HA -0.138 4.214 4.350 0.003 0.000 0.193 147 E C 1.813 178.393 176.600 -0.033 0.000 0.988 147 E CA 1.095 57.445 56.400 -0.084 0.000 0.804 147 E CB -0.109 29.506 29.700 -0.142 0.000 0.745 147 E HN 0.205 nan 8.360 nan 0.000 0.458 148 F N 1.484 121.341 119.950 -0.155 0.000 2.186 148 F HA -0.046 4.481 4.527 0.000 0.000 0.299 148 F C 2.271 177.871 175.800 -0.333 0.000 1.090 148 F CA 0.611 58.485 58.000 -0.210 0.000 1.307 148 F CB -0.672 38.279 39.000 -0.082 0.000 1.019 148 F HN 0.095 nan 8.300 nan 0.000 0.489 149 E N 0.194 120.304 120.200 -0.151 0.000 2.051 149 E HA -0.228 4.124 4.350 0.003 0.000 0.192 149 E C 2.132 178.648 176.600 -0.142 0.000 0.991 149 E CA 1.279 57.570 56.400 -0.181 0.000 0.799 149 E CB -0.138 29.471 29.700 -0.153 0.000 0.748 149 E HN 0.332 nan 8.360 nan 0.000 0.449 150 K N 0.536 120.864 120.400 -0.120 0.000 2.103 150 K HA -0.108 4.214 4.320 0.003 0.000 0.207 150 K C 1.851 178.348 176.600 -0.172 0.000 1.048 150 K CA 0.872 57.093 56.287 -0.110 0.000 0.930 150 K CB 0.127 32.582 32.500 -0.075 0.000 0.716 150 K HN -0.108 nan 8.250 nan 0.000 0.444 151 K N -0.477 119.736 120.400 -0.312 0.000 2.486 151 K HA 0.006 4.328 4.320 0.003 0.000 0.194 151 K C 0.886 177.211 176.600 -0.459 0.000 1.033 151 K CA 0.874 56.857 56.287 -0.507 0.000 1.004 151 K CB 0.487 32.323 32.500 -1.108 0.000 0.798 151 K HN 0.419 nan 8.250 nan 0.000 0.495 152 G N 1.329 109.958 108.800 -0.286 0.000 2.147 152 G HA2 -0.259 3.703 3.960 0.003 0.000 0.244 152 G HA3 -0.259 3.703 3.960 0.003 0.000 0.244 152 G C 0.290 175.191 174.900 0.002 0.000 1.005 152 G CA 0.098 45.127 45.100 -0.118 0.000 0.713 152 G HN 0.240 nan 8.290 nan 0.000 0.515 153 Y N -0.102 120.160 120.300 -0.064 0.000 2.511 153 Y HA 0.280 4.832 4.550 0.003 0.000 0.279 153 Y C 1.620 177.429 175.900 -0.151 0.000 1.157 153 Y CA -0.042 57.988 58.100 -0.116 0.000 1.300 153 Y CB 0.091 38.437 38.460 -0.191 0.000 1.052 153 Y HN 0.479 nan 8.280 nan 0.000 0.529 154 K N -0.074 120.318 120.400 -0.014 0.000 3.585 154 K HA -0.148 4.173 4.320 0.003 0.000 0.275 154 K C -2.899 173.637 176.600 -0.107 0.000 1.026 154 K CA 0.069 56.316 56.287 -0.067 0.000 0.800 154 K CB -1.181 31.292 32.500 -0.046 0.000 1.401 154 K HN 0.231 nan 8.250 nan 0.000 0.453 155 P HA 0.113 nan 4.420 nan 0.000 0.276 155 P C -0.543 176.708 177.300 -0.081 0.000 1.244 155 P CA -0.229 62.722 63.100 -0.248 0.000 0.801 155 P CB 1.502 32.865 31.700 -0.562 0.000 1.006 156 S N 0.549 116.285 115.700 0.059 0.000 2.540 156 S HA 0.536 5.008 4.470 0.003 0.000 0.275 156 S C -0.588 174.099 174.600 0.145 0.000 1.123 156 S CA -0.739 57.602 58.200 0.236 0.000 0.907 156 S CB 0.414 63.678 63.200 0.107 0.000 1.081 156 S HN 0.120 nan 8.310 nan 0.000 0.476 157 F N 1.927 122.016 119.950 0.233 0.000 2.572 157 F HA 0.395 4.921 4.527 -0.001 0.000 0.370 157 F C 1.265 177.067 175.800 0.002 0.000 1.103 157 F CA 0.009 58.053 58.000 0.074 0.000 1.286 157 F CB 0.533 39.464 39.000 -0.114 0.000 1.105 157 F HN 0.652 nan 8.300 nan 0.000 0.583 158 R N 3.409 124.042 120.500 0.221 0.000 2.449 158 R HA 0.210 4.552 4.340 0.003 0.000 0.296 158 R C -0.986 175.332 176.300 0.030 0.000 1.047 158 R CA 0.080 56.208 56.100 0.047 0.000 1.018 158 R CB -0.120 30.260 30.300 0.135 0.000 0.962 158 R HN 0.757 nan 8.270 nan 0.000 0.428 159 E N 2.726 122.798 120.200 -0.213 0.000 2.390 159 E HA 0.354 4.706 4.350 0.003 0.000 0.277 159 E C -1.585 174.780 176.600 -0.392 0.000 0.939 159 E CA -0.859 55.467 56.400 -0.125 0.000 0.769 159 E CB 1.076 30.745 29.700 -0.052 0.000 1.251 159 E HN 0.425 nan 8.360 nan 0.000 0.450 160 Y N 0.849 121.199 120.300 0.083 0.000 2.338 160 Y HA 0.296 4.849 4.550 0.006 0.000 0.333 160 Y C -0.462 175.466 175.900 0.047 0.000 0.968 160 Y CA -1.039 57.093 58.100 0.052 0.000 1.123 160 Y CB 1.708 40.206 38.460 0.064 0.000 1.165 160 Y HN 0.633 nan 8.280 nan 0.000 0.452 161 D N 2.819 123.311 120.400 0.154 0.000 2.701 161 D HA -0.199 4.442 4.640 0.003 0.000 0.235 161 D C 1.341 177.677 176.300 0.060 0.000 1.155 161 D CA 1.807 55.862 54.000 0.091 0.000 0.649 161 D CB -0.949 39.910 40.800 0.098 0.000 1.050 161 D HN 1.153 nan 8.370 nan 0.000 0.425 162 G N -1.865 106.956 108.800 0.035 0.000 2.196 162 G HA2 -0.348 3.614 3.960 0.003 0.000 0.268 162 G HA3 -0.348 3.614 3.960 0.003 0.000 0.268 162 G C 0.433 175.343 174.900 0.017 0.000 0.975 162 G CA 0.465 45.571 45.100 0.011 0.000 0.648 162 G HN 0.605 nan 8.290 nan 0.000 0.538 163 V N 0.911 120.864 119.914 0.066 0.000 2.383 163 V HA 0.489 4.611 4.120 0.003 0.000 0.275 163 V C 0.971 177.125 176.094 0.101 0.000 1.036 163 V CA -0.754 61.592 62.300 0.077 0.000 0.889 163 V CB 1.421 33.317 31.823 0.121 0.000 0.985 163 V HN 0.512 nan 8.190 nan 0.000 0.459 164 R N 3.950 124.457 120.500 0.013 0.000 2.484 164 R HA 0.098 4.440 4.340 0.003 0.000 0.293 164 R C -0.528 175.876 176.300 0.172 0.000 1.023 164 R CA -0.081 56.002 56.100 -0.029 0.000 1.037 164 R CB 0.124 30.227 30.300 -0.328 0.000 0.951 164 R HN 0.548 nan 8.270 nan 0.000 0.418 165 F N 5.261 125.296 119.950 0.141 0.000 2.443 165 F HA 0.326 4.854 4.527 0.002 0.000 0.353 165 F C -0.754 175.256 175.800 0.350 0.000 1.101 165 F CA -0.169 58.000 58.000 0.281 0.000 1.226 165 F CB 0.809 40.026 39.000 0.361 0.000 1.140 165 F HN 0.195 nan 8.300 nan 0.000 0.557 166 V N 5.657 125.260 119.914 -0.518 0.000 2.487 166 V HA 0.311 4.433 4.120 0.003 0.000 0.298 166 V C 0.111 175.713 176.094 -0.821 0.000 1.028 166 V CA -0.580 61.498 62.300 -0.369 0.000 0.860 166 V CB 1.606 33.356 31.823 -0.121 0.000 0.991 166 V HN 0.964 nan 8.190 nan 0.000 0.427 167 T N 0.017 114.323 114.554 -0.413 0.000 2.754 167 T HA 0.159 4.511 4.350 0.003 0.000 0.286 167 T C 0.842 175.468 174.700 -0.123 0.000 0.997 167 T CA -0.384 61.580 62.100 -0.227 0.000 0.982 167 T CB 0.775 69.698 68.868 0.090 0.000 1.027 167 T HN 0.545 nan 8.240 nan 0.000 0.529 168 D N 0.164 120.557 120.400 -0.012 0.000 2.144 168 D HA -0.055 4.586 4.640 0.003 0.000 0.199 168 D C 1.606 177.903 176.300 -0.004 0.000 0.984 168 D CA 1.189 55.191 54.000 0.003 0.000 0.834 168 D CB -0.069 40.762 40.800 0.051 0.000 0.955 168 D HN 0.441 nan 8.370 nan 0.000 0.465 169 M N 0.505 120.110 119.600 0.009 0.000 2.568 169 M HA 0.029 4.511 4.480 0.003 0.000 0.226 169 M C -0.039 176.242 176.300 -0.031 0.000 1.148 169 M CA 0.342 55.641 55.300 -0.002 0.000 1.007 169 M CB -0.047 32.563 32.600 0.016 0.000 1.651 169 M HN -0.152 nan 8.290 nan 0.000 0.488 170 K N -0.104 120.260 120.400 -0.061 0.000 3.218 170 K HA -0.151 4.171 4.320 0.003 0.000 0.276 170 K C -0.892 175.613 176.600 -0.158 0.000 1.173 170 K CA 0.331 56.552 56.287 -0.109 0.000 0.812 170 K CB -2.657 29.787 32.500 -0.093 0.000 1.275 170 K HN 0.544 nan 8.250 nan 0.000 0.504 171 N N -0.830 117.804 118.700 -0.110 0.000 2.592 171 N HA 0.696 5.438 4.740 0.003 0.000 0.292 171 N C -0.259 175.240 175.510 -0.019 0.000 1.260 171 N CA -0.873 52.102 53.050 -0.125 0.000 0.910 171 N CB 0.492 38.995 38.487 0.026 0.000 1.257 171 N HN -0.140 nan 8.380 nan 0.000 0.569 172 F N 0.442 120.496 119.950 0.174 0.000 2.461 172 F HA 0.575 5.106 4.527 0.007 0.000 0.332 172 F C 0.182 176.184 175.800 0.336 0.000 1.073 172 F CA -0.827 57.334 58.000 0.269 0.000 1.017 172 F CB 0.560 39.790 39.000 0.383 0.000 1.301 172 F HN 0.105 nan 8.300 nan 0.000 0.492 173 I N 2.075 123.027 120.570 0.636 0.000 2.474 173 I HA 0.380 4.552 4.170 0.003 0.000 0.294 173 I C -0.886 175.437 176.117 0.343 0.000 1.005 173 I CA -0.471 61.100 61.300 0.452 0.000 1.113 173 I CB 1.879 40.125 38.000 0.410 0.000 1.289 173 I HN 0.250 nan 8.210 nan 0.000 0.436 174 I N 5.057 125.759 120.570 0.219 0.000 2.362 174 I HA 0.261 4.433 4.170 0.003 0.000 0.289 174 I C -0.632 175.531 176.117 0.076 0.000 0.994 174 I CA -0.646 60.684 61.300 0.049 0.000 1.158 174 I CB 1.351 39.382 38.000 0.052 0.000 1.315 174 I HN 0.439 nan 8.210 nan 0.000 0.451 175 D N 7.515 127.930 120.400 0.026 0.000 2.255 175 D HA 0.440 5.082 4.640 0.003 0.000 0.249 175 D C -0.404 175.857 176.300 -0.066 0.000 1.078 175 D CA -0.134 53.857 54.000 -0.014 0.000 0.896 175 D CB 2.331 43.100 40.800 -0.052 0.000 1.194 175 D HN 0.264 nan 8.370 nan 0.000 0.429 176 L N 1.751 122.914 121.223 -0.101 0.000 2.313 176 L HA 0.181 4.523 4.340 0.003 0.000 0.283 176 L C 0.097 176.882 176.870 -0.143 0.000 1.013 176 L CA -0.859 53.895 54.840 -0.143 0.000 0.816 176 L CB 1.668 43.588 42.059 -0.231 0.000 1.236 176 L HN 0.217 nan 8.230 nan 0.000 0.419 177 D N 3.818 124.147 120.400 -0.118 0.000 2.517 177 D HA 0.193 4.835 4.640 0.003 0.000 0.220 177 D C 0.705 176.935 176.300 -0.116 0.000 1.158 177 D CA 0.045 53.973 54.000 -0.120 0.000 0.992 177 D CB 0.528 41.270 40.800 -0.096 0.000 1.058 177 D HN 0.421 nan 8.370 nan 0.000 0.516 178 L N 1.771 122.896 121.223 -0.163 0.000 2.477 178 L HA 0.243 4.585 4.340 0.003 0.000 0.220 178 L C 2.167 178.941 176.870 -0.160 0.000 1.106 178 L CA 0.420 55.141 54.840 -0.199 0.000 0.851 178 L CB -0.123 41.710 42.059 -0.376 0.000 0.994 178 L HN 0.621 nan 8.230 nan 0.000 0.462 179 G N 0.035 108.757 108.800 -0.131 0.000 3.078 179 G HA2 -0.368 3.594 3.960 0.003 0.000 0.227 179 G HA3 -0.368 3.594 3.960 0.003 0.000 0.227 179 G C 0.471 175.313 174.900 -0.097 0.000 1.306 179 G CA 0.403 45.444 45.100 -0.098 0.000 0.841 179 G HN 0.409 nan 8.290 nan 0.000 0.530 180 S N -0.490 115.135 115.700 -0.125 0.000 2.566 180 S HA 0.658 5.130 4.470 0.003 0.000 0.273 180 S C -1.014 173.487 174.600 -0.165 0.000 1.157 180 S CA -0.547 57.585 58.200 -0.113 0.000 0.938 180 S CB 1.055 64.207 63.200 -0.080 0.000 1.087 180 S HN 0.830 nan 8.310 nan 0.000 0.474 181 I N 6.734 127.208 120.570 -0.159 0.000 2.503 181 I HA 0.337 4.509 4.170 0.003 0.000 0.277 181 I C -1.556 174.500 176.117 -0.102 0.000 1.078 181 I CA -2.099 59.076 61.300 -0.208 0.000 1.184 181 I CB 1.772 39.615 38.000 -0.262 0.000 1.353 181 I HN 0.508 nan 8.210 nan 0.000 0.490 182 P HA -0.112 nan 4.420 nan 0.000 0.220 182 P C 0.297 177.596 177.300 -0.002 0.000 1.148 182 P CA 1.331 64.414 63.100 -0.029 0.000 0.803 182 P CB 0.376 32.064 31.700 -0.019 0.000 0.782 183 D N -0.808 119.598 120.400 0.010 0.000 2.468 183 D HA 0.140 4.782 4.640 0.003 0.000 0.272 183 D C -1.837 174.503 176.300 0.068 0.000 1.221 183 D CA -2.016 52.010 54.000 0.043 0.000 0.860 183 D CB 0.925 41.759 40.800 0.056 0.000 1.190 183 D HN -0.028 nan 8.370 nan 0.000 0.509 184 P HA -0.052 nan 4.420 nan 0.000 0.221 184 P C 1.909 179.267 177.300 0.097 0.000 1.150 184 P CA 0.410 63.556 63.100 0.077 0.000 0.800 184 P CB 0.800 32.543 31.700 0.071 0.000 0.787 185 I N 0.532 121.153 120.570 0.085 0.000 2.127 185 I HA -0.276 3.896 4.170 0.003 0.000 0.241 185 I C 2.620 178.770 176.117 0.055 0.000 1.075 185 I CA 1.820 63.164 61.300 0.074 0.000 1.334 185 I CB -1.123 36.916 38.000 0.066 0.000 1.040 185 I HN -0.075 nan 8.210 nan 0.000 0.405 186 A N 0.431 123.289 122.820 0.063 0.000 1.908 186 A HA -0.258 4.064 4.320 0.003 0.000 0.218 186 A C 2.262 179.860 177.584 0.024 0.000 1.181 186 A CA 1.645 53.712 52.037 0.051 0.000 0.627 186 A CB -1.011 18.032 19.000 0.072 0.000 0.818 186 A HN 0.441 nan 8.150 nan 0.000 0.445 187 F N 0.861 120.761 119.950 -0.085 0.000 2.146 187 F HA 0.053 4.581 4.527 0.002 0.000 0.298 187 F C 2.386 178.035 175.800 -0.252 0.000 1.096 187 F CA 1.326 59.235 58.000 -0.152 0.000 1.275 187 F CB -0.642 38.248 39.000 -0.184 0.000 1.008 187 F HN 0.224 nan 8.300 nan 0.000 0.480 188 G N 0.177 108.879 108.800 -0.164 0.000 2.446 188 G HA2 -0.327 3.635 3.960 0.003 0.000 0.217 188 G HA3 -0.327 3.635 3.960 0.003 0.000 0.217 188 G C 1.571 176.306 174.900 -0.274 0.000 1.168 188 G CA 1.067 45.853 45.100 -0.525 0.000 0.771 188 G HN 0.309 nan 8.290 nan 0.000 0.551 189 N N -0.006 118.620 118.700 -0.122 0.000 2.244 189 N HA -0.054 4.688 4.740 0.003 0.000 0.183 189 N C 2.064 177.466 175.510 -0.180 0.000 1.016 189 N CA 0.821 53.805 53.050 -0.110 0.000 0.866 189 N CB -0.268 38.204 38.487 -0.025 0.000 0.980 189 N HN 0.241 nan 8.380 nan 0.000 0.430 190 M N 0.575 120.072 119.600 -0.171 0.000 2.156 190 M HA -0.006 4.476 4.480 0.003 0.000 0.264 190 M C 1.698 177.892 176.300 -0.176 0.000 1.067 190 M CA 1.068 56.302 55.300 -0.110 0.000 1.131 190 M CB -0.558 31.901 32.600 -0.235 0.000 1.368 190 M HN 0.047 nan 8.290 nan 0.000 0.416 191 L N 0.437 121.450 121.223 -0.350 0.000 2.191 191 L HA -0.229 4.113 4.340 0.003 0.000 0.212 191 L C 1.768 178.624 176.870 -0.023 0.000 1.103 191 L CA 0.959 55.677 54.840 -0.202 0.000 0.769 191 L CB -0.845 41.038 42.059 -0.294 0.000 0.908 191 L HN 0.251 nan 8.230 nan 0.000 0.438 192 D N -1.054 119.293 120.400 -0.087 0.000 2.263 192 D HA -0.167 4.475 4.640 0.003 0.000 0.208 192 D C 1.868 178.065 176.300 -0.172 0.000 0.971 192 D CA 1.116 55.049 54.000 -0.112 0.000 0.867 192 D CB -0.090 40.562 40.800 -0.247 0.000 0.929 192 D HN 0.395 nan 8.370 nan 0.000 0.492 193 H N 0.074 119.164 119.070 0.032 0.000 2.539 193 H HA 0.116 4.673 4.556 0.003 0.000 0.269 193 H C 0.354 175.710 175.328 0.047 0.000 0.980 193 H CA 0.263 56.329 56.048 0.031 0.000 1.152 193 H CB 0.348 30.119 29.762 0.014 0.000 1.407 193 H HN 0.086 nan 8.280 nan 0.000 0.564 194 Q N 1.570 121.460 119.800 0.151 0.000 2.307 194 Q HA 0.148 4.490 4.340 0.003 0.000 0.259 194 Q C 0.158 176.228 176.000 0.117 0.000 0.998 194 Q CA -0.298 55.594 55.803 0.149 0.000 0.923 194 Q CB 1.448 30.314 28.738 0.214 0.000 1.196 194 Q HN 0.021 nan 8.270 nan 0.000 0.416 195 V N 1.978 121.945 119.914 0.090 0.000 2.585 195 V HA 0.312 4.434 4.120 0.003 0.000 0.296 195 V C 1.471 177.602 176.094 0.062 0.000 1.035 195 V CA 1.457 63.801 62.300 0.073 0.000 1.084 195 V CB 0.579 32.438 31.823 0.060 0.000 0.953 195 V HN 1.067 nan 8.190 nan 0.000 0.483 196 G N 3.706 112.551 108.800 0.075 0.000 2.213 196 G HA2 -0.193 3.768 3.960 0.003 0.000 0.236 196 G HA3 -0.193 3.768 3.960 0.003 0.000 0.236 196 G C 0.017 174.982 174.900 0.107 0.000 0.991 196 G CA -0.047 45.100 45.100 0.078 0.000 0.629 196 G HN 0.762 nan 8.290 nan 0.000 0.517 197 V N 1.799 121.791 119.914 0.130 0.000 2.383 197 V HA 0.423 4.545 4.120 0.003 0.000 0.275 197 V C 1.654 177.824 176.094 0.125 0.000 1.036 197 V CA 0.057 62.461 62.300 0.173 0.000 0.889 197 V CB 1.524 33.483 31.823 0.227 0.000 0.985 197 V HN 0.129 nan 8.190 nan 0.000 0.459 198 V N 3.240 123.228 119.914 0.123 0.000 2.331 198 V HA 0.116 4.237 4.120 0.003 0.000 0.242 198 V C 0.655 176.777 176.094 0.046 0.000 1.034 198 V CA 1.297 63.644 62.300 0.078 0.000 1.027 198 V CB 0.014 31.885 31.823 0.079 0.000 0.667 198 V HN 0.913 nan 8.190 nan 0.000 0.457 199 E N -1.419 118.818 120.200 0.062 0.000 2.416 199 E HA 0.428 4.780 4.350 0.003 0.000 0.280 199 E C -1.240 175.385 176.600 0.043 0.000 1.055 199 E CA -0.755 55.620 56.400 -0.042 0.000 0.825 199 E CB 1.475 31.143 29.700 -0.053 0.000 1.312 199 E HN 0.608 nan 8.360 nan 0.000 0.452 200 H N -1.193 117.922 119.070 0.076 0.000 2.949 200 H HA 0.664 5.222 4.556 0.003 0.000 0.356 200 H C 0.612 176.041 175.328 0.170 0.000 1.212 200 H CA -0.650 55.467 56.048 0.115 0.000 1.136 200 H CB 1.444 31.253 29.762 0.079 0.000 1.869 200 H HN 0.507 nan 8.280 nan 0.000 0.556 201 G N 0.326 109.374 108.800 0.413 0.000 3.181 201 G HA2 0.154 4.116 3.960 0.003 0.000 0.219 201 G HA3 0.154 4.116 3.960 0.003 0.000 0.219 201 G C -0.176 175.060 174.900 0.560 0.000 1.182 201 G CA -0.287 45.086 45.100 0.456 0.000 0.791 201 G HN 0.446 nan 8.290 nan 0.000 0.537 202 L N 0.812 122.416 121.223 0.636 0.000 2.281 202 L HA 0.403 4.744 4.340 0.003 0.000 0.285 202 L C -0.662 176.518 176.870 0.515 0.000 1.074 202 L CA -0.476 54.662 54.840 0.498 0.000 0.817 202 L CB 0.949 43.210 42.059 0.336 0.000 1.168 202 L HN 0.024 nan 8.230 nan 0.000 0.434 203 F N 2.862 122.978 119.950 0.277 0.000 2.311 203 F HA 0.331 4.859 4.527 0.002 0.000 0.371 203 F C 0.217 176.214 175.800 0.329 0.000 1.083 203 F CA -0.668 57.540 58.000 0.347 0.000 1.113 203 F CB 0.790 40.139 39.000 0.581 0.000 1.349 203 F HN 0.513 nan 8.300 nan 0.000 0.470 204 N N 1.098 119.990 118.700 0.320 0.000 2.399 204 N HA 0.485 5.227 4.740 0.003 0.000 0.295 204 N C 0.614 176.220 175.510 0.160 0.000 1.048 204 N CA -0.311 52.879 53.050 0.232 0.000 0.886 204 N CB 1.733 40.322 38.487 0.171 0.000 1.185 204 N HN 0.755 nan 8.380 nan 0.000 0.487 205 G N 1.203 110.084 108.800 0.134 0.000 2.179 205 G HA2 -0.313 3.649 3.960 0.003 0.000 0.257 205 G HA3 -0.313 3.649 3.960 0.003 0.000 0.257 205 G C 0.527 175.453 174.900 0.044 0.000 1.010 205 G CA 0.632 45.775 45.100 0.072 0.000 0.736 205 G HN 0.547 nan 8.290 nan 0.000 0.513 206 M N -1.237 118.400 119.600 0.061 0.000 2.751 206 M HA 0.262 4.744 4.480 0.003 0.000 0.252 206 M C 1.608 177.901 176.300 -0.012 0.000 1.264 206 M CA 0.313 55.669 55.300 0.092 0.000 1.237 206 M CB 0.129 32.913 32.600 0.307 0.000 1.242 206 M HN 0.095 nan 8.290 nan 0.000 0.525 207 V N 2.705 122.383 119.914 -0.393 0.000 2.763 207 V HA -0.055 4.067 4.120 0.003 0.000 0.306 207 V C 0.653 176.490 176.094 -0.427 0.000 1.059 207 V CA 0.516 62.329 62.300 -0.812 0.000 1.138 207 V CB 0.527 31.308 31.823 -1.737 0.000 0.940 207 V HN 0.451 nan 8.190 nan 0.000 0.489 208 N N 4.527 123.004 118.700 -0.371 0.000 2.439 208 N HA 0.115 4.857 4.740 0.003 0.000 0.176 208 N C 0.597 175.907 175.510 -0.333 0.000 1.029 208 N CA 0.373 53.242 53.050 -0.303 0.000 0.886 208 N CB 0.414 38.782 38.487 -0.198 0.000 1.057 208 N HN 0.603 nan 8.380 nan 0.000 0.437 209 R N 0.827 121.136 120.500 -0.317 0.000 2.574 209 R HA 0.434 4.776 4.340 0.003 0.000 0.288 209 R C -1.734 174.474 176.300 -0.154 0.000 1.004 209 R CA -0.339 55.625 56.100 -0.227 0.000 0.895 209 R CB 1.876 31.991 30.300 -0.310 0.000 1.191 209 R HN -0.267 nan 8.270 nan 0.000 0.444 210 V N 6.094 126.024 119.914 0.026 0.000 2.384 210 V HA 0.434 4.556 4.120 0.003 0.000 0.287 210 V C 0.051 176.172 176.094 0.045 0.000 1.020 210 V CA -0.648 61.699 62.300 0.077 0.000 0.850 210 V CB 1.563 33.495 31.823 0.182 0.000 0.987 210 V HN 0.665 nan 8.190 nan 0.000 0.436 211 I N 5.330 125.910 120.570 0.016 0.000 2.307 211 I HA 0.387 4.558 4.170 0.003 0.000 0.289 211 I C -0.551 175.584 176.117 0.029 0.000 1.021 211 I CA -0.510 60.805 61.300 0.025 0.000 1.224 211 I CB 1.615 39.628 38.000 0.021 0.000 1.376 211 I HN 0.311 nan 8.210 nan 0.000 0.470 212 V N 6.197 126.127 119.914 0.028 0.000 2.357 212 V HA 0.562 4.684 4.120 0.003 0.000 0.284 212 V C 0.382 176.483 176.094 0.012 0.000 1.018 212 V CA -0.610 61.697 62.300 0.012 0.000 0.841 212 V CB 1.386 33.209 31.823 0.001 0.000 0.991 212 V HN 0.798 nan 8.190 nan 0.000 0.437 213 A N 3.855 126.679 122.820 0.007 0.000 2.290 213 A HA 0.926 5.248 4.320 0.003 0.000 0.310 213 A C 0.388 177.969 177.584 -0.005 0.000 1.202 213 A CA 0.130 52.169 52.037 0.004 0.000 0.837 213 A CB 1.065 20.066 19.000 0.001 0.000 1.139 213 A HN 1.106 nan 8.150 nan 0.000 0.509 214 G N -0.526 108.271 108.800 -0.005 0.000 2.725 214 G HA2 0.574 4.536 3.960 0.003 0.000 0.288 214 G HA3 0.574 4.536 3.960 0.003 0.000 0.288 214 G C 0.731 175.626 174.900 -0.008 0.000 1.399 214 G CA 0.252 45.347 45.100 -0.009 0.000 0.859 214 G HN 1.065 nan 8.290 nan 0.000 0.479 215 K N -0.434 119.961 120.400 -0.009 0.000 2.144 215 K HA -0.188 4.134 4.320 0.003 0.000 0.209 215 K C 1.591 178.188 176.600 -0.006 0.000 1.047 215 K CA 2.706 58.988 56.287 -0.008 0.000 0.927 215 K CB -0.753 31.742 32.500 -0.008 0.000 0.716 215 K HN 0.537 nan 8.250 nan 0.000 0.454 216 D N -1.435 118.963 120.400 -0.004 0.000 2.346 216 D HA 0.263 4.905 4.640 0.003 0.000 0.206 216 D C 1.093 177.394 176.300 0.001 0.000 1.001 216 D CA 1.146 55.146 54.000 -0.001 0.000 0.871 216 D CB 0.698 41.498 40.800 -0.001 0.000 0.943 216 D HN 0.691 nan 8.370 nan 0.000 0.518 217 G N -0.689 108.112 108.800 0.002 0.000 2.339 217 G HA2 0.108 4.070 3.960 0.003 0.000 0.275 217 G HA3 0.108 4.070 3.960 0.003 0.000 0.275 217 G C -1.692 173.214 174.900 0.010 0.000 1.323 217 G CA -0.693 44.411 45.100 0.006 0.000 0.927 217 G HN -0.034 nan 8.290 nan 0.000 0.486 218 V N 1.124 121.048 119.914 0.017 0.000 2.435 218 V HA 0.664 4.786 4.120 0.003 0.000 0.290 218 V C 0.318 176.430 176.094 0.031 0.000 1.030 218 V CA -0.546 61.769 62.300 0.025 0.000 0.881 218 V CB 1.392 33.237 31.823 0.036 0.000 0.983 218 V HN 0.683 nan 8.190 nan 0.000 0.445 219 R N 4.830 125.349 120.500 0.032 0.000 2.532 219 R HA 0.648 4.990 4.340 0.003 0.000 0.295 219 R C -1.215 175.116 176.300 0.052 0.000 0.968 219 R CA -0.803 55.320 56.100 0.039 0.000 0.916 219 R CB 1.846 32.164 30.300 0.031 0.000 1.124 219 R HN 0.461 nan 8.270 nan 0.000 0.463 220 I N 4.840 125.448 120.570 0.063 0.000 2.382 220 I HA 0.288 4.460 4.170 0.003 0.000 0.285 220 I C -0.382 175.781 176.117 0.076 0.000 1.007 220 I CA -0.504 60.839 61.300 0.071 0.000 1.142 220 I CB 1.129 39.186 38.000 0.096 0.000 1.289 220 I HN 0.452 nan 8.210 nan 0.000 0.453 221 L N 5.706 126.991 121.223 0.104 0.000 2.287 221 L HA 0.433 4.775 4.340 0.003 0.000 0.287 221 L C 0.330 177.293 176.870 0.154 0.000 1.022 221 L CA -0.627 54.328 54.840 0.192 0.000 0.814 221 L CB 1.354 43.583 42.059 0.282 0.000 1.217 221 L HN 0.407 nan 8.230 nan 0.000 0.420 222 E N 1.842 122.060 120.200 0.030 0.000 2.197 222 E HA 0.274 4.626 4.350 0.003 0.000 0.281 222 E C 0.437 176.666 176.600 -0.618 0.000 0.995 222 E CA -0.245 56.035 56.400 -0.200 0.000 0.808 222 E CB 2.179 31.804 29.700 -0.125 0.000 1.093 222 E HN 0.688 nan 8.360 nan 0.000 0.394 223 A N 3.671 125.919 122.820 -0.954 0.000 2.016 223 A HA -0.108 4.214 4.320 0.003 0.000 0.217 223 A C 0.468 177.664 177.584 -0.647 0.000 1.162 223 A CA 0.482 51.656 52.037 -1.439 0.000 0.662 223 A CB -0.670 17.650 19.000 -1.133 0.000 0.812 223 A HN 0.927 nan 8.150 nan 0.000 0.450 224 N N 0.043 118.508 118.700 -0.391 0.000 2.629 224 N HA -0.172 4.569 4.740 0.003 0.000 0.278 224 N C -0.319 175.087 175.510 -0.173 0.000 1.102 224 N CA 0.644 53.565 53.050 -0.215 0.000 0.759 224 N CB -0.778 37.619 38.487 -0.150 0.000 0.911 224 N HN 0.621 nan 8.380 nan 0.000 0.553 225 K N 0.000 120.303 120.400 -0.161 0.000 2.780 225 K HA 0.000 4.322 4.320 0.003 0.000 0.191 225 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 225 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543