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 3ouz_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIKSILIANR GEIALRALRT IKEXGKKAIC VYSEADKDAL YLKYADASIC DATA SEQUENCE IGKARSSESY LNIPAIIAAA EIAEADAIFP GYGFLSENQN FVEICAKHNI DATA SEQUENCE KFIGPSVEAX NLXSDKSKAK QVXQRAGVPV IPGSDGALAG AEAAKKLAKE DATA SEQUENCE IGYPVILKAA AGGGGRGXRV VENEKDLEKA YWSAESEAXT AFGDGTXYXE DATA SEQUENCE KYIQNPRHIE VQVIGDSFGN VIHVGERDCS XQRRHQKLIE ESPAILLDEK DATA SEQUENCE TRTRLHETAI KAAKAIGYEG AGTFEFLVDK NLDFYFIEXN TRLQVEHCVS DATA SEQUENCE EXVSGIDIIE QXIKVAEGYA LPSQESIKLN GHSIECRITA EDSKTFLPSP DATA SEQUENCE GKITKYIPPA GRNVRXESHC YQDYSVPAYY DSXIGKLVVW AEDRNKAIAK DATA SEQUENCE XKVALDELLI SGIKTTKDFH LSXXENPDFI NNNYDTNYLA RH 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 0.000 176.623 176.600 0.039 0.000 1.382 2 E CA 0.000 56.427 56.400 0.046 0.000 0.976 2 E CB 0.000 29.737 29.700 0.061 0.000 0.812 3 I N 3.245 123.847 120.570 0.054 0.000 2.331 3 I HA 0.211 4.381 4.170 -0.001 0.000 0.292 3 I C 1.054 177.190 176.117 0.032 0.000 0.998 3 I CA -0.145 61.178 61.300 0.037 0.000 1.267 3 I CB 0.925 38.948 38.000 0.038 0.000 1.386 3 I HN 0.437 nan 8.210 nan 0.000 0.476 4 K N 2.751 123.165 120.400 0.024 0.000 2.308 4 K HA 0.159 4.478 4.320 -0.001 0.000 0.197 4 K C 0.392 177.001 176.600 0.015 0.000 1.049 4 K CA 0.400 56.699 56.287 0.019 0.000 0.991 4 K CB 0.620 33.131 32.500 0.018 0.000 0.836 4 K HN 0.509 nan 8.250 nan 0.000 0.500 5 S N 0.751 116.461 115.700 0.017 0.000 2.603 5 S HA 0.473 4.942 4.470 -0.001 0.000 0.274 5 S C -1.460 173.152 174.600 0.021 0.000 1.168 5 S CA -0.746 57.465 58.200 0.017 0.000 0.963 5 S CB 0.771 63.983 63.200 0.021 0.000 1.078 5 S HN 0.099 nan 8.310 nan 0.000 0.477 6 I N 4.684 125.265 120.570 0.018 0.000 2.418 6 I HA 0.443 4.613 4.170 -0.001 0.000 0.287 6 I C -0.400 175.740 176.117 0.038 0.000 1.008 6 I CA -0.766 60.551 61.300 0.028 0.000 1.104 6 I CB 1.796 39.803 38.000 0.012 0.000 1.264 6 I HN 0.549 nan 8.210 nan 0.000 0.438 7 L N 7.537 128.793 121.223 0.056 0.000 2.290 7 L HA 0.468 4.807 4.340 -0.001 0.000 0.284 7 L C -0.476 176.445 176.870 0.085 0.000 1.078 7 L CA -0.200 54.678 54.840 0.065 0.000 0.815 7 L CB 0.640 42.740 42.059 0.069 0.000 1.162 7 L HN 0.490 nan 8.230 nan 0.000 0.435 8 I N 6.127 126.737 120.570 0.067 0.000 2.281 8 I HA 0.217 4.386 4.170 -0.001 0.000 0.293 8 I C 0.610 176.742 176.117 0.024 0.000 1.085 8 I CA -0.039 61.306 61.300 0.075 0.000 1.257 8 I CB 1.202 39.207 38.000 0.008 0.000 1.430 8 I HN 0.724 nan 8.210 nan 0.000 0.489 9 A N 6.308 129.138 122.820 0.017 0.000 3.118 9 A HA 0.379 4.699 4.320 -0.001 0.000 0.256 9 A C 0.085 177.571 177.584 -0.164 0.000 1.667 9 A CA 0.003 52.019 52.037 -0.035 0.000 1.338 9 A CB -0.577 18.427 19.000 0.006 0.000 1.127 9 A HN 0.767 nan 8.150 nan 0.000 0.634 10 N N 0.166 118.728 118.700 -0.230 0.000 3.387 10 N HA 0.420 5.159 4.740 -0.001 0.000 0.294 10 N C -1.056 174.129 175.510 -0.540 0.000 1.519 10 N CA -0.405 52.346 53.050 -0.497 0.000 0.875 10 N CB 1.339 39.624 38.487 -0.335 0.000 1.657 10 N HN 0.668 nan 8.380 nan 0.000 0.527 11 R N -0.762 119.348 120.500 -0.649 0.000 2.810 11 R HA 0.750 5.089 4.340 -0.001 0.000 0.266 11 R C 0.435 176.491 176.300 -0.406 0.000 1.061 11 R CA -0.076 55.711 56.100 -0.520 0.000 0.943 11 R CB 0.345 30.168 30.300 -0.794 0.000 1.237 11 R HN 0.712 nan 8.270 nan 0.000 0.459 12 G N 0.665 109.329 108.800 -0.227 0.000 2.562 12 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.250 12 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.250 12 G C 0.544 175.078 174.900 -0.610 0.000 1.269 12 G CA 0.450 45.239 45.100 -0.518 0.000 0.919 12 G HN 0.792 nan 8.290 nan 0.000 0.574 13 E N -0.520 119.356 120.200 -0.540 0.000 2.118 13 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 13 E C 2.667 179.224 176.600 -0.071 0.000 0.992 13 E CA 1.920 58.240 56.400 -0.134 0.000 0.804 13 E CB -0.167 29.595 29.700 0.103 0.000 0.741 13 E HN 0.584 nan 8.360 nan 0.000 0.458 14 I N 1.031 121.544 120.570 -0.095 0.000 2.394 14 I HA -0.141 4.028 4.170 -0.001 0.000 0.251 14 I C 2.177 178.171 176.117 -0.205 0.000 1.136 14 I CA 1.336 62.568 61.300 -0.113 0.000 1.425 14 I CB -0.564 37.218 38.000 -0.363 0.000 1.079 14 I HN 0.091 nan 8.210 nan 0.000 0.425 15 A N 0.110 122.694 122.820 -0.393 0.000 1.902 15 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 15 A C 2.230 179.565 177.584 -0.416 0.000 1.181 15 A CA 1.985 53.689 52.037 -0.556 0.000 0.623 15 A CB -1.090 17.188 19.000 -1.205 0.000 0.818 15 A HN 0.481 nan 8.150 nan 0.000 0.443 16 L N -0.249 120.794 121.223 -0.300 0.000 2.056 16 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 16 L C 2.389 179.263 176.870 0.006 0.000 1.078 16 L CA 2.441 57.283 54.840 0.004 0.000 0.749 16 L CB -0.698 41.478 42.059 0.195 0.000 0.901 16 L HN 0.425 nan 8.230 nan 0.000 0.433 17 R N 0.432 120.927 120.500 -0.008 0.000 2.096 17 R HA -0.151 4.188 4.340 -0.001 0.000 0.240 17 R C 2.116 178.365 176.300 -0.085 0.000 1.139 17 R CA 2.108 58.215 56.100 0.011 0.000 0.952 17 R CB -1.074 29.284 30.300 0.096 0.000 0.854 17 R HN 0.469 nan 8.270 nan 0.000 0.436 18 A N 0.785 123.490 122.820 -0.193 0.000 1.877 18 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 18 A C 2.325 179.741 177.584 -0.279 0.000 1.186 18 A CA 1.476 53.267 52.037 -0.410 0.000 0.620 18 A CB -0.834 17.786 19.000 -0.634 0.000 0.822 18 A HN 0.472 nan 8.150 nan 0.000 0.443 19 L N -0.542 120.583 121.223 -0.163 0.000 2.042 19 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 19 L C 2.684 179.515 176.870 -0.065 0.000 1.076 19 L CA 1.864 56.657 54.840 -0.079 0.000 0.749 19 L CB -0.307 41.763 42.059 0.019 0.000 0.893 19 L HN 0.365 nan 8.230 nan 0.000 0.432 20 R N -0.945 119.522 120.500 -0.054 0.000 2.080 20 R HA -0.168 4.172 4.340 -0.001 0.000 0.236 20 R C 2.193 178.446 176.300 -0.079 0.000 1.137 20 R CA 2.161 58.226 56.100 -0.058 0.000 0.943 20 R CB -0.902 29.375 30.300 -0.039 0.000 0.846 20 R HN 0.389 nan 8.270 nan 0.000 0.431 21 T N 1.241 115.734 114.554 -0.103 0.000 2.746 21 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 21 T C 1.900 176.532 174.700 -0.114 0.000 1.039 21 T CA 1.211 63.245 62.100 -0.110 0.000 1.142 21 T CB -0.154 68.631 68.868 -0.138 0.000 0.866 21 T HN 0.135 nan 8.240 nan 0.000 0.444 22 I N 0.727 121.215 120.570 -0.138 0.000 2.127 22 I HA -0.209 3.960 4.170 -0.001 0.000 0.241 22 I C 2.544 178.618 176.117 -0.071 0.000 1.075 22 I CA 1.461 62.694 61.300 -0.111 0.000 1.334 22 I CB -0.282 37.645 38.000 -0.122 0.000 1.040 22 I HN 0.187 nan 8.210 nan 0.000 0.405 23 K N 0.478 120.840 120.400 -0.062 0.000 2.097 23 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 23 K C 0.898 177.467 176.600 -0.052 0.000 1.050 23 K CA 0.802 57.061 56.287 -0.047 0.000 0.938 23 K CB -0.209 32.264 32.500 -0.043 0.000 0.718 23 K HN 0.399 nan 8.250 nan 0.000 0.442 27 K N 0.844 121.233 120.400 -0.019 0.000 2.166 27 K HA 0.584 4.903 4.320 -0.001 0.000 0.245 27 K C -0.225 176.370 176.600 -0.009 0.000 0.967 27 K CA -0.941 55.340 56.287 -0.011 0.000 0.863 27 K CB 1.427 33.919 32.500 -0.014 0.000 1.107 27 K HN -0.170 nan 8.250 nan 0.000 0.436 28 K N 1.109 121.509 120.400 0.000 0.000 2.298 28 K HA 0.245 4.564 4.320 -0.001 0.000 0.280 28 K C -0.490 176.113 176.600 0.006 0.000 1.032 28 K CA -0.204 56.087 56.287 0.007 0.000 0.958 28 K CB 1.340 33.848 32.500 0.015 0.000 0.978 28 K HN 0.712 nan 8.250 nan 0.000 0.472 29 A N 4.698 127.525 122.820 0.012 0.000 2.273 29 A HA 0.496 4.815 4.320 -0.001 0.000 0.315 29 A C -0.411 177.197 177.584 0.039 0.000 1.256 29 A CA -0.755 51.290 52.037 0.013 0.000 0.851 29 A CB 0.296 19.300 19.000 0.007 0.000 1.172 29 A HN 0.492 nan 8.150 nan 0.000 0.508 30 I N 2.148 122.743 120.570 0.042 0.000 2.339 30 I HA 0.308 4.477 4.170 -0.001 0.000 0.290 30 I C -0.072 176.090 176.117 0.076 0.000 0.994 30 I CA -0.479 60.858 61.300 0.060 0.000 1.191 30 I CB 0.644 38.675 38.000 0.052 0.000 1.343 30 I HN 0.540 nan 8.210 nan 0.000 0.458 31 C N 6.035 125.404 119.300 0.115 0.000 2.399 31 C HA 0.794 5.254 4.460 -0.001 0.000 0.348 31 C C 0.448 175.549 174.990 0.186 0.000 1.183 31 C CA -0.496 58.617 59.018 0.157 0.000 2.023 31 C CB 1.933 29.825 27.740 0.253 0.000 2.361 31 C HN 0.644 nan 8.230 nan 0.000 0.521 32 V N 0.866 120.897 119.914 0.195 0.000 2.864 32 V HA 0.909 5.028 4.120 -0.001 0.000 0.314 32 V C -1.231 175.045 176.094 0.303 0.000 1.073 32 V CA -0.674 61.712 62.300 0.144 0.000 0.956 32 V CB 1.540 33.370 31.823 0.012 0.000 1.023 32 V HN 0.985 nan 8.190 nan 0.000 0.435 33 Y N 0.584 120.895 120.300 0.019 0.000 2.519 33 Y HA 0.830 5.380 4.550 -0.001 0.000 0.336 33 Y C -0.114 175.699 175.900 -0.145 0.000 1.089 33 Y CA -0.471 57.656 58.100 0.046 0.000 1.025 33 Y CB 0.996 39.520 38.460 0.107 0.000 1.318 33 Y HN 1.009 nan 8.280 nan 0.000 0.452 34 S N 0.901 116.533 115.700 -0.113 0.000 2.624 34 S HA 0.207 4.676 4.470 -0.001 0.000 0.263 34 S C 0.510 175.207 174.600 0.161 0.000 1.287 34 S CA -0.122 58.022 58.200 -0.093 0.000 0.990 34 S CB 1.230 64.464 63.200 0.056 0.000 0.950 34 S HN 0.890 nan 8.310 nan 0.000 0.561 35 E N 0.709 120.968 120.200 0.099 0.000 2.204 35 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 35 E C 2.172 178.872 176.600 0.167 0.000 0.990 35 E CA 1.035 57.524 56.400 0.149 0.000 0.821 35 E CB -0.417 29.321 29.700 0.063 0.000 0.750 35 E HN 0.804 nan 8.360 nan 0.000 0.477 36 A N 1.210 124.131 122.820 0.169 0.000 2.067 36 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 36 A C 1.308 179.039 177.584 0.246 0.000 1.158 36 A CA 1.156 53.289 52.037 0.160 0.000 0.661 36 A CB 0.103 19.178 19.000 0.126 0.000 0.801 36 A HN 0.038 nan 8.150 nan 0.000 0.452 37 D N -0.865 119.729 120.400 0.323 0.000 2.427 37 D HA 0.124 4.763 4.640 -0.001 0.000 0.224 37 D C 1.101 177.480 176.300 0.132 0.000 1.157 37 D CA 0.074 54.254 54.000 0.300 0.000 0.828 37 D CB 0.225 41.258 40.800 0.388 0.000 0.974 37 D HN 0.427 nan 8.370 nan 0.000 0.498 38 K N 0.253 120.707 120.400 0.091 0.000 2.209 38 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 38 K C 0.544 177.028 176.600 -0.193 0.000 1.048 38 K CA 0.827 57.029 56.287 -0.142 0.000 0.940 38 K CB 0.303 32.801 32.500 -0.003 0.000 0.729 38 K HN 0.022 nan 8.250 nan 0.000 0.451 39 D N 0.313 120.696 120.400 -0.029 0.000 2.342 39 D HA 0.080 4.719 4.640 -0.001 0.000 0.221 39 D C -0.135 176.185 176.300 0.034 0.000 1.101 39 D CA 0.057 54.073 54.000 0.028 0.000 0.837 39 D CB 0.201 41.100 40.800 0.165 0.000 0.938 39 D HN 0.096 nan 8.370 nan 0.000 0.508 40 A N 0.928 123.672 122.820 -0.127 0.000 2.546 40 A HA -0.006 4.314 4.320 -0.001 0.000 0.243 40 A C 1.422 178.631 177.584 -0.625 0.000 1.063 40 A CA -0.232 51.568 52.037 -0.395 0.000 0.757 40 A CB 0.315 18.883 19.000 -0.719 0.000 0.991 40 A HN 0.195 nan 8.150 nan 0.000 0.503 41 L N 3.605 124.518 121.223 -0.517 0.000 2.042 41 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 41 L C 2.222 178.678 176.870 -0.689 0.000 1.076 41 L CA 2.711 57.225 54.840 -0.543 0.000 0.749 41 L CB -1.135 40.730 42.059 -0.323 0.000 0.893 41 L HN 0.878 nan 8.230 nan 0.000 0.432 42 Y N -2.014 118.127 120.300 -0.264 0.000 2.403 42 Y HA -0.097 4.452 4.550 -0.002 0.000 0.291 42 Y C 2.051 177.844 175.900 -0.179 0.000 1.143 42 Y CA 0.778 58.761 58.100 -0.194 0.000 1.257 42 Y CB -1.438 37.009 38.460 -0.023 0.000 0.984 42 Y HN 0.127 nan 8.280 nan 0.000 0.550 43 L N 0.501 121.499 121.223 -0.374 0.000 2.191 43 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 43 L C 2.094 178.849 176.870 -0.191 0.000 1.103 43 L CA 1.542 56.256 54.840 -0.211 0.000 0.769 43 L CB -0.521 41.316 42.059 -0.372 0.000 0.908 43 L HN 0.219 nan 8.230 nan 0.000 0.438 44 K N -1.005 119.192 120.400 -0.337 0.000 2.365 44 K HA -0.102 4.218 4.320 -0.001 0.000 0.199 44 K C 1.288 177.863 176.600 -0.041 0.000 1.045 44 K CA 0.910 57.036 56.287 -0.268 0.000 0.962 44 K CB 0.075 32.321 32.500 -0.424 0.000 0.759 44 K HN 0.218 nan 8.250 nan 0.000 0.469 45 Y N -0.208 120.078 120.300 -0.023 0.000 2.442 45 Y HA 0.362 4.911 4.550 -0.002 0.000 0.250 45 Y C 0.861 176.770 175.900 0.015 0.000 1.113 45 Y CA -1.419 56.680 58.100 -0.001 0.000 1.273 45 Y CB -0.348 38.121 38.460 0.016 0.000 1.138 45 Y HN -0.135 nan 8.280 nan 0.000 0.522 46 A N 0.676 123.600 122.820 0.173 0.000 2.386 46 A HA 0.102 4.421 4.320 -0.001 0.000 0.248 46 A C 1.182 178.817 177.584 0.086 0.000 1.082 46 A CA -0.004 52.109 52.037 0.125 0.000 0.789 46 A CB 0.217 19.294 19.000 0.127 0.000 1.025 46 A HN 0.325 nan 8.150 nan 0.000 0.490 47 D N 0.202 120.642 120.400 0.066 0.000 2.178 47 D HA 0.141 4.780 4.640 -0.001 0.000 0.202 47 D C 0.687 177.018 176.300 0.050 0.000 0.974 47 D CA 2.006 56.035 54.000 0.049 0.000 0.841 47 D CB 0.134 40.955 40.800 0.036 0.000 0.953 47 D HN 0.706 nan 8.370 nan 0.000 0.478 48 A N -0.346 122.511 122.820 0.062 0.000 2.604 48 A HA 0.553 4.872 4.320 -0.001 0.000 0.295 48 A C -1.135 176.508 177.584 0.098 0.000 1.067 48 A CA -0.540 51.538 52.037 0.068 0.000 0.683 48 A CB 1.921 20.955 19.000 0.055 0.000 1.281 48 A HN -0.065 nan 8.150 nan 0.000 0.407 49 S N 1.030 116.808 115.700 0.129 0.000 2.538 49 S HA 0.708 5.178 4.470 -0.001 0.000 0.288 49 S C -0.900 173.847 174.600 0.245 0.000 1.108 49 S CA -0.531 57.801 58.200 0.221 0.000 0.971 49 S CB 1.231 64.586 63.200 0.259 0.000 1.041 49 S HN 0.548 nan 8.310 nan 0.000 0.483 50 I N 1.658 122.316 120.570 0.146 0.000 2.406 50 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 50 I C 0.185 176.053 176.117 -0.415 0.000 0.999 50 I CA -0.914 60.355 61.300 -0.052 0.000 1.124 50 I CB 1.160 39.128 38.000 -0.053 0.000 1.289 50 I HN 0.729 nan 8.210 nan 0.000 0.441 51 C N 7.753 126.653 119.300 -0.667 0.000 2.566 51 C HA 0.391 4.851 4.460 -0.001 0.000 0.393 51 C C 1.691 176.383 174.990 -0.498 0.000 1.309 51 C CA -0.414 57.984 59.018 -1.034 0.000 1.801 51 C CB -1.318 25.968 27.740 -0.756 0.000 2.493 51 C HN 0.736 nan 8.230 nan 0.000 0.575 52 I N 4.475 124.767 120.570 -0.463 0.000 3.928 52 I HA 0.558 4.727 4.170 -0.001 0.000 0.335 52 I C 0.823 176.792 176.117 -0.246 0.000 1.325 52 I CA 0.437 61.554 61.300 -0.305 0.000 1.107 52 I CB -0.593 37.224 38.000 -0.305 0.000 1.014 52 I HN 0.852 nan 8.210 nan 0.000 0.400 53 G N 0.898 109.559 108.800 -0.233 0.000 2.357 53 G HA2 0.027 3.987 3.960 -0.001 0.000 0.289 53 G HA3 0.027 3.987 3.960 -0.001 0.000 0.289 53 G C -1.335 173.506 174.900 -0.098 0.000 1.302 53 G CA -1.017 43.999 45.100 -0.140 0.000 0.936 53 G HN -0.008 nan 8.290 nan 0.000 0.513 54 K N 0.234 120.608 120.400 -0.043 0.000 2.219 54 K HA 0.606 4.925 4.320 -0.001 0.000 0.258 54 K C 1.865 178.492 176.600 0.045 0.000 1.008 54 K CA 0.254 56.539 56.287 -0.003 0.000 0.928 54 K CB 0.747 33.251 32.500 0.007 0.000 0.983 54 K HN 1.057 nan 8.250 nan 0.000 0.484 55 A N 2.438 125.292 122.820 0.056 0.000 1.896 55 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 55 A C 1.033 178.813 177.584 0.326 0.000 1.206 55 A CA 1.452 53.565 52.037 0.127 0.000 0.647 55 A CB -0.484 18.395 19.000 -0.203 0.000 0.828 55 A HN 0.699 nan 8.150 nan 0.000 0.455 56 R N 0.405 121.057 120.500 0.254 0.000 2.504 56 R HA 0.007 4.346 4.340 -0.001 0.000 0.302 56 R C 1.330 177.831 176.300 0.335 0.000 0.893 56 R CA 0.510 56.800 56.100 0.317 0.000 1.138 56 R CB 0.141 30.549 30.300 0.180 0.000 0.880 56 R HN 0.481 nan 8.270 nan 0.000 0.415 57 S N 1.274 117.219 115.700 0.408 0.000 2.370 57 S HA -0.150 4.319 4.470 -0.001 0.000 0.226 57 S C 1.550 176.314 174.600 0.272 0.000 1.033 57 S CA 1.741 60.211 58.200 0.450 0.000 1.011 57 S CB 0.063 63.524 63.200 0.436 0.000 0.852 57 S HN 0.659 nan 8.310 nan 0.000 0.457 58 S N 0.715 116.522 115.700 0.178 0.000 2.507 58 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 58 S C 1.466 176.113 174.600 0.077 0.000 0.988 58 S CA 0.597 58.864 58.200 0.113 0.000 0.944 58 S CB -0.085 63.163 63.200 0.082 0.000 0.762 58 S HN 0.437 nan 8.310 nan 0.000 0.526 59 E N 0.610 120.858 120.200 0.081 0.000 2.460 59 E HA 0.133 4.483 4.350 -0.001 0.000 0.200 59 E C 1.594 178.181 176.600 -0.021 0.000 1.011 59 E CA 0.393 56.812 56.400 0.032 0.000 0.912 59 E CB 0.351 30.075 29.700 0.039 0.000 0.953 59 E HN 0.576 nan 8.360 nan 0.000 0.494 60 S N -0.503 115.182 115.700 -0.025 0.000 3.169 60 S HA 0.073 4.542 4.470 -0.001 0.000 0.174 60 S C 1.740 176.200 174.600 -0.234 0.000 0.696 60 S CA -0.233 57.835 58.200 -0.219 0.000 0.819 60 S CB -0.726 62.253 63.200 -0.368 0.000 0.867 60 S HN 0.062 nan 8.310 nan 0.000 0.680 61 Y N 1.871 122.173 120.300 0.003 0.000 2.516 61 Y HA 0.406 4.955 4.550 -0.001 0.000 0.291 61 Y C 1.813 177.696 175.900 -0.028 0.000 1.131 61 Y CA 0.356 58.382 58.100 -0.124 0.000 1.281 61 Y CB -0.375 37.835 38.460 -0.417 0.000 1.013 61 Y HN 0.202 nan 8.280 nan 0.000 0.554 62 L N -0.356 120.976 121.223 0.181 0.000 2.640 62 L HA 0.106 4.446 4.340 -0.001 0.000 0.230 62 L C 0.618 177.492 176.870 0.007 0.000 1.123 62 L CA -0.100 54.800 54.840 0.101 0.000 0.900 62 L CB -0.027 42.119 42.059 0.145 0.000 1.146 62 L HN 0.031 nan 8.230 nan 0.000 0.484 63 N N 1.633 120.325 118.700 -0.013 0.000 2.466 63 N HA 0.104 4.843 4.740 -0.001 0.000 0.263 63 N C 1.071 176.551 175.510 -0.050 0.000 1.178 63 N CA 0.188 53.221 53.050 -0.027 0.000 0.983 63 N CB 0.552 39.016 38.487 -0.038 0.000 1.331 63 N HN 0.216 nan 8.380 nan 0.000 0.500 64 I N 4.117 124.667 120.570 -0.033 0.000 2.151 64 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 64 I C -0.703 175.431 176.117 0.027 0.000 1.080 64 I CA 1.111 62.412 61.300 0.001 0.000 1.339 64 I CB -0.976 37.079 38.000 0.092 0.000 1.039 64 I HN 0.400 nan 8.210 nan 0.000 0.409 65 P HA -0.173 nan 4.420 nan 0.000 0.216 65 P C 1.468 178.753 177.300 -0.024 0.000 1.150 65 P CA 1.836 64.934 63.100 -0.003 0.000 0.837 65 P CB -0.032 31.672 31.700 0.006 0.000 0.786 66 A N -0.521 122.278 122.820 -0.035 0.000 1.898 66 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 66 A C 2.112 179.662 177.584 -0.056 0.000 1.181 66 A CA 1.373 53.376 52.037 -0.057 0.000 0.620 66 A CB -1.436 17.513 19.000 -0.084 0.000 0.819 66 A HN 0.031 nan 8.150 nan 0.000 0.442 67 I N 0.339 120.882 120.570 -0.045 0.000 2.252 67 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 67 I C 2.376 178.514 176.117 0.035 0.000 1.102 67 I CA 1.064 62.357 61.300 -0.013 0.000 1.385 67 I CB -1.070 36.917 38.000 -0.022 0.000 1.064 67 I HN 0.231 nan 8.210 nan 0.000 0.414 68 I N 1.269 121.858 120.570 0.031 0.000 2.226 68 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 68 I C 2.781 178.857 176.117 -0.067 0.000 1.100 68 I CA 1.548 62.817 61.300 -0.052 0.000 1.374 68 I CB -1.440 36.425 38.000 -0.225 0.000 1.057 68 I HN 0.118 nan 8.210 nan 0.000 0.413 69 A N 0.775 123.564 122.820 -0.051 0.000 1.972 69 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 69 A C 2.557 180.129 177.584 -0.019 0.000 1.169 69 A CA 1.784 53.803 52.037 -0.030 0.000 0.635 69 A CB -0.607 18.377 19.000 -0.026 0.000 0.810 69 A HN 0.425 nan 8.150 nan 0.000 0.446 70 A N -0.131 122.675 122.820 -0.023 0.000 1.898 70 A HA 0.221 4.540 4.320 -0.001 0.000 0.216 70 A C 2.496 180.083 177.584 0.006 0.000 1.181 70 A CA 1.856 53.883 52.037 -0.017 0.000 0.620 70 A CB -0.967 18.015 19.000 -0.031 0.000 0.819 70 A HN 0.993 nan 8.150 nan 0.000 0.442 71 A N -0.083 122.747 122.820 0.016 0.000 1.902 71 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 71 A C 1.935 179.533 177.584 0.024 0.000 1.181 71 A CA 1.713 53.768 52.037 0.029 0.000 0.623 71 A CB -0.537 18.488 19.000 0.041 0.000 0.818 71 A HN 0.633 nan 8.150 nan 0.000 0.443 72 E N -0.884 119.326 120.200 0.017 0.000 2.072 72 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 72 E C 1.899 178.513 176.600 0.023 0.000 0.985 72 E CA 1.158 57.574 56.400 0.027 0.000 0.801 72 E CB -0.226 29.496 29.700 0.037 0.000 0.750 72 E HN 0.655 nan 8.360 nan 0.000 0.452 73 I N 0.622 121.201 120.570 0.015 0.000 2.394 73 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 73 I C 1.982 178.109 176.117 0.017 0.000 1.136 73 I CA 0.939 62.248 61.300 0.014 0.000 1.425 73 I CB 0.115 38.119 38.000 0.006 0.000 1.079 73 I HN 0.002 nan 8.210 nan 0.000 0.425 74 A N -0.441 122.391 122.820 0.020 0.000 2.251 74 A HA 0.031 4.351 4.320 -0.001 0.000 0.209 74 A C 0.968 178.567 177.584 0.025 0.000 1.187 74 A CA 0.344 52.395 52.037 0.024 0.000 0.823 74 A CB -0.430 18.587 19.000 0.029 0.000 0.846 74 A HN 0.577 nan 8.150 nan 0.000 0.486 75 E N -1.637 118.578 120.200 0.025 0.000 2.476 75 E HA -0.214 4.135 4.350 -0.001 0.000 0.251 75 E C 0.240 176.856 176.600 0.027 0.000 1.130 75 E CA 0.133 56.548 56.400 0.026 0.000 0.736 75 E CB -2.248 27.465 29.700 0.022 0.000 1.298 75 E HN 0.793 nan 8.360 nan 0.000 0.400 76 A N 1.450 124.288 122.820 0.030 0.000 2.401 76 A HA 0.282 4.601 4.320 -0.001 0.000 0.259 76 A C 0.929 178.532 177.584 0.032 0.000 1.103 76 A CA 0.137 52.194 52.037 0.032 0.000 0.789 76 A CB 0.384 19.407 19.000 0.039 0.000 1.035 76 A HN 0.294 nan 8.150 nan 0.000 0.491 77 D N 0.408 120.825 120.400 0.029 0.000 2.349 77 D HA 0.436 5.075 4.640 -0.001 0.000 0.214 77 D C 0.219 176.535 176.300 0.026 0.000 1.063 77 D CA 0.734 54.750 54.000 0.026 0.000 0.847 77 D CB 0.187 41.000 40.800 0.021 0.000 0.933 77 D HN 0.655 nan 8.370 nan 0.000 0.513 78 A N -0.123 122.715 122.820 0.030 0.000 2.606 78 A HA 0.690 5.009 4.320 -0.001 0.000 0.293 78 A C -1.562 176.046 177.584 0.040 0.000 1.082 78 A CA -0.829 51.225 52.037 0.028 0.000 0.685 78 A CB 1.282 20.296 19.000 0.023 0.000 1.284 78 A HN 0.113 nan 8.150 nan 0.000 0.408 79 I N 0.973 121.560 120.570 0.029 0.000 2.436 79 I HA 0.371 4.541 4.170 -0.001 0.000 0.289 79 I C -1.262 174.838 176.117 -0.027 0.000 1.010 79 I CA -0.375 60.957 61.300 0.054 0.000 1.098 79 I CB 1.898 39.983 38.000 0.141 0.000 1.266 79 I HN 0.671 nan 8.210 nan 0.000 0.434 80 F N 9.522 129.401 119.950 -0.118 0.000 2.391 80 F HA 0.493 5.019 4.527 -0.001 0.000 0.359 80 F C -1.816 173.889 175.800 -0.158 0.000 1.122 80 F CA -2.071 55.818 58.000 -0.185 0.000 1.120 80 F CB 1.260 40.170 39.000 -0.150 0.000 1.142 80 F HN 0.269 nan 8.300 nan 0.000 0.483 81 P HA 0.190 nan 4.420 nan 0.000 0.245 81 P C 0.886 177.856 177.300 -0.550 0.000 1.203 81 P CA 1.054 63.893 63.100 -0.435 0.000 0.792 81 P CB 0.296 31.845 31.700 -0.251 0.000 0.997 82 G N 1.035 109.143 108.800 -1.154 0.000 2.582 82 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.288 82 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.288 82 G C -0.629 174.015 174.900 -0.426 0.000 1.247 82 G CA 0.554 45.189 45.100 -0.775 0.000 0.972 82 G HN 0.400 nan 8.290 nan 0.000 0.557 83 Y N -1.324 118.955 120.300 -0.036 0.000 2.598 83 Y HA 0.701 5.250 4.550 -0.002 0.000 0.340 83 Y C 0.952 176.891 175.900 0.066 0.000 1.038 83 Y CA -0.483 57.624 58.100 0.011 0.000 1.100 83 Y CB 0.773 39.248 38.460 0.024 0.000 1.281 83 Y HN 2.489 nan 8.280 nan 0.000 0.488 84 G N 0.707 109.640 108.800 0.222 0.000 2.698 84 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.233 84 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.233 84 G C -0.120 174.825 174.900 0.075 0.000 1.352 84 G CA 0.181 45.302 45.100 0.036 0.000 0.879 84 G HN 1.192 nan 8.290 nan 0.000 0.567 85 F N -2.018 117.941 119.950 0.015 0.000 2.944 85 F HA -0.307 4.219 4.527 -0.002 0.000 0.240 85 F C 2.345 178.131 175.800 -0.024 0.000 1.478 85 F CA 2.473 60.465 58.000 -0.014 0.000 1.867 85 F CB -1.395 37.571 39.000 -0.057 0.000 0.505 85 F HN 0.495 nan 8.300 nan 0.000 0.300 86 L N 0.401 121.721 121.223 0.160 0.000 2.628 86 L HA 0.132 4.471 4.340 -0.001 0.000 0.229 86 L C 1.933 178.931 176.870 0.213 0.000 1.137 86 L CA 0.704 55.561 54.840 0.027 0.000 0.909 86 L CB -0.381 41.419 42.059 -0.432 0.000 1.137 86 L HN 0.564 nan 8.230 nan 0.000 0.470 87 S N -0.667 115.159 115.700 0.210 0.000 2.447 87 S HA -0.143 4.326 4.470 -0.001 0.000 0.233 87 S C 1.274 176.047 174.600 0.289 0.000 1.006 87 S CA 0.898 59.264 58.200 0.275 0.000 0.957 87 S CB -0.085 63.187 63.200 0.120 0.000 0.773 87 S HN 0.538 nan 8.310 nan 0.000 0.507 88 E N 0.954 121.258 120.200 0.173 0.000 2.734 88 E HA 0.234 4.583 4.350 -0.001 0.000 0.211 88 E C -0.557 176.084 176.600 0.069 0.000 0.991 88 E CA -0.332 56.134 56.400 0.111 0.000 1.065 88 E CB 0.269 30.014 29.700 0.074 0.000 1.047 88 E HN 0.340 nan 8.360 nan 0.000 0.470 89 N N 1.873 120.630 118.700 0.094 0.000 2.415 89 N HA 0.022 4.761 4.740 -0.001 0.000 0.246 89 N C 0.577 176.101 175.510 0.025 0.000 1.078 89 N CA 0.293 53.389 53.050 0.078 0.000 0.942 89 N CB 0.902 39.458 38.487 0.114 0.000 1.140 89 N HN 0.161 nan 8.380 nan 0.000 0.501 90 Q N 2.162 121.953 119.800 -0.015 0.000 2.167 90 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 90 Q C 1.235 177.197 176.000 -0.063 0.000 0.970 90 Q CA 1.211 56.971 55.803 -0.072 0.000 0.855 90 Q CB -0.012 28.697 28.738 -0.049 0.000 0.911 90 Q HN 0.580 nan 8.270 nan 0.000 0.438 91 N N 0.602 119.304 118.700 0.003 0.000 2.069 91 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 91 N C 1.346 176.888 175.510 0.053 0.000 1.031 91 N CA 1.157 54.223 53.050 0.028 0.000 0.852 91 N CB -0.257 38.265 38.487 0.059 0.000 1.018 91 N HN 0.200 nan 8.380 nan 0.000 0.423 92 F N 0.791 120.694 119.950 -0.079 0.000 2.102 92 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 92 F C 2.115 177.820 175.800 -0.158 0.000 1.105 92 F CA 0.958 58.913 58.000 -0.075 0.000 1.239 92 F CB -0.722 38.257 39.000 -0.035 0.000 0.991 92 F HN -0.081 nan 8.300 nan 0.000 0.474 93 V N 0.664 120.313 119.914 -0.443 0.000 2.332 93 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 93 V C 2.299 178.150 176.094 -0.405 0.000 1.055 93 V CA 2.402 64.259 62.300 -0.739 0.000 1.038 93 V CB -0.741 30.597 31.823 -0.809 0.000 0.651 93 V HN 0.375 nan 8.190 nan 0.000 0.450 94 E N -0.299 119.759 120.200 -0.237 0.000 2.107 94 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 94 E C 2.199 178.742 176.600 -0.095 0.000 0.982 94 E CA 1.215 57.533 56.400 -0.137 0.000 0.809 94 E CB -0.153 29.498 29.700 -0.081 0.000 0.756 94 E HN 0.556 nan 8.360 nan 0.000 0.459 95 I N 0.849 121.370 120.570 -0.081 0.000 2.286 95 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 95 I C 2.423 178.545 176.117 0.008 0.000 1.115 95 I CA 0.524 61.834 61.300 0.016 0.000 1.392 95 I CB -0.284 37.757 38.000 0.067 0.000 1.065 95 I HN 0.244 nan 8.210 nan 0.000 0.418 96 C N 0.806 119.973 119.300 -0.221 0.000 2.393 96 C HA -0.228 4.231 4.460 -0.001 0.000 0.276 96 C C 3.214 178.179 174.990 -0.042 0.000 1.215 96 C CA 1.224 60.128 59.018 -0.190 0.000 1.743 96 C CB -1.221 26.329 27.740 -0.317 0.000 2.044 96 C HN 0.619 nan 8.230 nan 0.000 0.464 97 A N -0.064 122.714 122.820 -0.069 0.000 1.933 97 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 97 A C 2.106 179.678 177.584 -0.020 0.000 1.175 97 A CA 1.871 53.884 52.037 -0.039 0.000 0.628 97 A CB -0.496 18.468 19.000 -0.060 0.000 0.814 97 A HN 0.706 nan 8.150 nan 0.000 0.444 98 K N -1.344 119.052 120.400 -0.007 0.000 2.147 98 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 98 K C 1.021 177.545 176.600 -0.127 0.000 1.049 98 K CA 1.506 57.761 56.287 -0.054 0.000 0.936 98 K CB -0.173 32.300 32.500 -0.044 0.000 0.722 98 K HN 0.680 nan 8.250 nan 0.000 0.446 99 H N 0.167 119.216 119.070 -0.035 0.000 2.519 99 H HA 0.196 4.751 4.556 -0.001 0.000 0.289 99 H C -0.466 174.850 175.328 -0.019 0.000 1.040 99 H CA -0.165 55.871 56.048 -0.020 0.000 1.165 99 H CB 0.172 29.928 29.762 -0.011 0.000 1.462 99 H HN 0.142 nan 8.280 nan 0.000 0.555 100 N N 0.577 119.305 118.700 0.046 0.000 2.727 100 N HA -0.190 4.549 4.740 -0.001 0.000 0.249 100 N C -0.872 174.659 175.510 0.035 0.000 1.048 100 N CA 0.760 53.824 53.050 0.023 0.000 0.714 100 N CB -1.477 37.016 38.487 0.010 0.000 0.959 100 N HN 0.452 nan 8.380 nan 0.000 0.544 101 I N 0.192 120.785 120.570 0.039 0.000 2.404 101 I HA 0.194 4.363 4.170 -0.001 0.000 0.293 101 I C 0.684 176.810 176.117 0.016 0.000 0.992 101 I CA -0.674 60.642 61.300 0.027 0.000 1.149 101 I CB 1.865 39.879 38.000 0.024 0.000 1.315 101 I HN -0.158 nan 8.210 nan 0.000 0.446 102 K N 6.138 126.551 120.400 0.021 0.000 2.273 102 K HA 0.249 4.568 4.320 -0.001 0.000 0.287 102 K C -0.649 175.979 176.600 0.047 0.000 1.089 102 K CA -0.481 55.823 56.287 0.028 0.000 0.909 102 K CB 0.408 32.916 32.500 0.014 0.000 1.123 102 K HN 0.385 nan 8.250 nan 0.000 0.473 103 F N 5.848 125.741 119.950 -0.096 0.000 2.533 103 F HA 0.153 4.679 4.527 -0.001 0.000 0.378 103 F C 0.024 175.789 175.800 -0.057 0.000 1.070 103 F CA -0.236 57.701 58.000 -0.106 0.000 1.172 103 F CB 0.270 39.168 39.000 -0.170 0.000 1.085 103 F HN 0.426 nan 8.300 nan 0.000 0.552 104 I N 7.446 127.711 120.570 -0.507 0.000 2.278 104 I HA 0.362 4.532 4.170 -0.001 0.000 0.300 104 I C 0.690 176.512 176.117 -0.491 0.000 1.174 104 I CA 0.408 61.512 61.300 -0.328 0.000 1.347 104 I CB -0.913 37.010 38.000 -0.128 0.000 1.473 104 I HN 0.799 nan 8.210 nan 0.000 0.595 105 G N 6.940 115.634 108.800 -0.176 0.000 2.341 105 G HA2 0.338 4.297 3.960 -0.001 0.000 0.299 105 G HA3 0.338 4.297 3.960 -0.001 0.000 0.299 105 G C -3.201 171.749 174.900 0.083 0.000 1.274 105 G CA -0.611 44.492 45.100 0.006 0.000 0.853 105 G HN 0.190 nan 8.290 nan 0.000 0.493 106 P HA 0.381 nan 4.420 nan 0.000 0.279 106 P C 0.490 177.747 177.300 -0.073 0.000 1.282 106 P CA -0.076 62.897 63.100 -0.213 0.000 0.788 106 P CB 1.075 32.502 31.700 -0.454 0.000 1.139 107 S N -0.957 114.674 115.700 -0.115 0.000 2.600 107 S HA 0.079 4.548 4.470 -0.001 0.000 0.265 107 S C 1.495 176.051 174.600 -0.075 0.000 1.325 107 S CA -0.561 57.592 58.200 -0.078 0.000 1.002 107 S CB -0.181 62.978 63.200 -0.068 0.000 0.921 107 S HN 0.213 nan 8.310 nan 0.000 0.554 108 V N 1.651 121.511 119.914 -0.089 0.000 2.295 108 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 108 V C 2.723 178.792 176.094 -0.041 0.000 1.049 108 V CA 2.249 64.499 62.300 -0.084 0.000 1.024 108 V CB -1.290 30.478 31.823 -0.091 0.000 0.648 108 V HN 0.930 nan 8.190 nan 0.000 0.447 109 E N 0.362 120.543 120.200 -0.032 0.000 2.118 109 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 109 E C 1.313 177.920 176.600 0.012 0.000 0.992 109 E CA 1.004 57.398 56.400 -0.011 0.000 0.804 109 E CB -0.174 29.519 29.700 -0.011 0.000 0.741 109 E HN 0.673 nan 8.360 nan 0.000 0.458 116 D N 2.277 122.650 120.400 -0.046 0.000 2.347 116 D HA 0.404 5.044 4.640 -0.001 0.000 0.235 116 D C 0.640 176.874 176.300 -0.109 0.000 1.149 116 D CA -0.130 53.827 54.000 -0.071 0.000 0.850 116 D CB 1.449 42.213 40.800 -0.060 0.000 1.061 116 D HN 0.333 nan 8.370 nan 0.000 0.487 117 K N 1.398 121.713 120.400 -0.142 0.000 2.209 117 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 117 K C 1.990 178.302 176.600 -0.479 0.000 1.048 117 K CA 1.245 57.414 56.287 -0.198 0.000 0.940 117 K CB 0.162 32.617 32.500 -0.074 0.000 0.729 117 K HN 0.431 nan 8.250 nan 0.000 0.451 118 S N 1.148 116.454 115.700 -0.657 0.000 2.377 118 S HA -0.074 4.395 4.470 -0.001 0.000 0.223 118 S C 1.783 176.205 174.600 -0.296 0.000 1.030 118 S CA 0.628 58.391 58.200 -0.730 0.000 0.970 118 S CB -0.064 62.806 63.200 -0.551 0.000 0.830 118 S HN 0.177 nan 8.310 nan 0.000 0.473 119 K N 1.861 122.152 120.400 -0.183 0.000 2.097 119 K HA 0.107 4.426 4.320 -0.001 0.000 0.206 119 K C 2.552 179.106 176.600 -0.076 0.000 1.049 119 K CA 1.085 57.312 56.287 -0.099 0.000 0.933 119 K CB -0.592 31.869 32.500 -0.066 0.000 0.717 119 K HN 0.483 nan 8.250 nan 0.000 0.442 120 A N 2.230 125.014 122.820 -0.060 0.000 1.908 120 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 120 A C 1.927 179.492 177.584 -0.031 0.000 1.181 120 A CA 1.675 53.709 52.037 -0.005 0.000 0.627 120 A CB -0.361 18.704 19.000 0.109 0.000 0.818 120 A HN 0.227 nan 8.150 nan 0.000 0.445 121 K N -0.607 119.805 120.400 0.019 0.000 2.097 121 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 121 K C 2.312 178.881 176.600 -0.052 0.000 1.049 121 K CA 1.714 58.023 56.287 0.037 0.000 0.933 121 K CB -0.206 32.332 32.500 0.064 0.000 0.717 121 K HN 0.662 nan 8.250 nan 0.000 0.442 122 Q N 0.541 120.306 119.800 -0.057 0.000 2.119 122 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 122 Q C 1.058 177.019 176.000 -0.064 0.000 0.972 122 Q CA 0.625 56.398 55.803 -0.050 0.000 0.847 122 Q CB -0.110 28.603 28.738 -0.043 0.000 0.903 122 Q HN 0.047 nan 8.270 nan 0.000 0.433 126 R N 1.039 121.510 120.500 -0.048 0.000 2.117 126 R HA -0.046 4.293 4.340 -0.001 0.000 0.243 126 R C 1.797 178.074 176.300 -0.037 0.000 1.143 126 R CA 1.618 57.696 56.100 -0.036 0.000 0.968 126 R CB -0.075 30.205 30.300 -0.033 0.000 0.863 126 R HN 0.231 nan 8.270 nan 0.000 0.444 127 A N -0.543 122.244 122.820 -0.055 0.000 2.251 127 A HA 0.224 4.544 4.320 -0.001 0.000 0.209 127 A C 1.215 178.772 177.584 -0.046 0.000 1.187 127 A CA 0.729 52.735 52.037 -0.051 0.000 0.823 127 A CB 0.184 19.142 19.000 -0.071 0.000 0.846 127 A HN 0.448 nan 8.150 nan 0.000 0.486 128 G N -1.363 107.412 108.800 -0.041 0.000 2.132 128 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.228 128 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.228 128 G C -0.016 174.871 174.900 -0.022 0.000 1.000 128 G CA 0.069 45.152 45.100 -0.028 0.000 0.693 128 G HN 0.761 nan 8.290 nan 0.000 0.515 129 V N 2.319 122.214 119.914 -0.031 0.000 2.439 129 V HA 0.551 4.671 4.120 -0.001 0.000 0.282 129 V C -1.223 174.903 176.094 0.054 0.000 1.039 129 V CA -1.512 60.795 62.300 0.012 0.000 0.913 129 V CB 1.663 33.447 31.823 -0.065 0.000 0.983 129 V HN 0.260 nan 8.190 nan 0.000 0.460 130 P HA 0.319 nan 4.420 nan 0.000 0.275 130 P C -0.744 176.717 177.300 0.268 0.000 1.227 130 P CA 0.081 63.242 63.100 0.101 0.000 0.781 130 P CB 1.428 33.075 31.700 -0.090 0.000 0.906 131 V N 0.758 120.841 119.914 0.283 0.000 3.074 131 V HA 0.553 4.673 4.120 -0.001 0.000 0.314 131 V C 0.030 176.295 176.094 0.286 0.000 1.117 131 V CA -1.394 61.107 62.300 0.334 0.000 1.014 131 V CB 1.639 33.607 31.823 0.241 0.000 1.057 131 V HN 0.304 nan 8.190 nan 0.000 0.438 132 I N 2.370 123.029 120.570 0.148 0.000 2.496 132 I HA 0.334 4.503 4.170 -0.001 0.000 0.285 132 I C -2.133 173.968 176.117 -0.027 0.000 1.080 132 I CA -1.563 59.677 61.300 -0.101 0.000 1.404 132 I CB 1.066 38.968 38.000 -0.164 0.000 1.403 132 I HN 0.487 nan 8.210 nan 0.000 0.539 133 P HA 0.122 nan 4.420 nan 0.000 0.264 133 P C 0.125 177.416 177.300 -0.015 0.000 1.183 133 P CA 0.286 63.371 63.100 -0.025 0.000 0.763 133 P CB 0.654 32.327 31.700 -0.045 0.000 0.807 134 G N 0.983 109.791 108.800 0.012 0.000 2.393 134 G HA2 0.375 4.334 3.960 -0.001 0.000 0.264 134 G HA3 0.375 4.334 3.960 -0.001 0.000 0.264 134 G C -0.861 174.062 174.900 0.039 0.000 1.221 134 G CA -0.327 44.789 45.100 0.025 0.000 0.912 134 G HN 0.515 nan 8.290 nan 0.000 0.483 135 S N -0.605 115.137 115.700 0.070 0.000 2.585 135 S HA 0.421 4.890 4.470 -0.001 0.000 0.273 135 S C -0.380 174.253 174.600 0.055 0.000 1.339 135 S CA 0.127 58.364 58.200 0.062 0.000 1.028 135 S CB 1.653 64.908 63.200 0.092 0.000 0.906 135 S HN 0.604 nan 8.310 nan 0.000 0.528 136 D N 1.184 121.602 120.400 0.032 0.000 2.483 136 D HA 0.489 5.128 4.640 -0.001 0.000 0.220 136 D C 0.992 177.297 176.300 0.009 0.000 1.173 136 D CA 1.316 55.326 54.000 0.016 0.000 0.964 136 D CB -0.596 40.210 40.800 0.009 0.000 1.046 136 D HN 1.027 nan 8.370 nan 0.000 0.517 137 G N 2.291 111.088 108.800 -0.006 0.000 2.642 137 G HA2 0.037 3.996 3.960 -0.001 0.000 0.231 137 G HA3 0.037 3.996 3.960 -0.001 0.000 0.231 137 G C 0.122 175.035 174.900 0.021 0.000 1.338 137 G CA -0.430 44.655 45.100 -0.025 0.000 0.883 137 G HN 0.901 nan 8.290 nan 0.000 0.570 138 A N -0.579 122.256 122.820 0.025 0.000 2.445 138 A HA 0.585 4.905 4.320 -0.001 0.000 0.242 138 A C 0.944 178.576 177.584 0.080 0.000 1.075 138 A CA 0.256 52.338 52.037 0.075 0.000 0.777 138 A CB 0.036 19.070 19.000 0.057 0.000 1.013 138 A HN 1.319 nan 8.150 nan 0.000 0.493 139 L N 1.645 122.933 121.223 0.109 0.000 2.456 139 L HA 0.172 4.511 4.340 -0.001 0.000 0.272 139 L C 1.688 178.602 176.870 0.074 0.000 1.189 139 L CA 0.143 55.036 54.840 0.089 0.000 0.846 139 L CB 0.716 42.856 42.059 0.134 0.000 1.111 139 L HN 0.897 nan 8.230 nan 0.000 0.475 140 A N 2.640 125.481 122.820 0.036 0.000 2.066 140 A HA 0.374 4.693 4.320 -0.001 0.000 0.218 140 A C 0.976 178.573 177.584 0.021 0.000 1.157 140 A CA 1.221 53.276 52.037 0.030 0.000 0.670 140 A CB -0.293 18.716 19.000 0.014 0.000 0.804 140 A HN 0.937 nan 8.150 nan 0.000 0.453 141 G N -3.908 104.863 108.800 -0.048 0.000 2.327 141 G HA2 0.475 4.435 3.960 -0.001 0.000 0.291 141 G HA3 0.475 4.435 3.960 -0.001 0.000 0.291 141 G C 0.563 175.099 174.900 -0.606 0.000 1.290 141 G CA -0.088 44.878 45.100 -0.223 0.000 0.857 141 G HN 0.810 nan 8.290 nan 0.000 0.520 142 A N -0.783 121.495 122.820 -0.903 0.000 1.933 142 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 142 A C 1.986 179.353 177.584 -0.360 0.000 1.175 142 A CA 2.387 53.870 52.037 -0.923 0.000 0.628 142 A CB -0.433 18.178 19.000 -0.649 0.000 0.814 142 A HN 0.552 nan 8.150 nan 0.000 0.444 143 E N 0.064 120.146 120.200 -0.196 0.000 2.072 143 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 143 E C 2.355 178.904 176.600 -0.086 0.000 0.985 143 E CA 1.215 57.558 56.400 -0.095 0.000 0.801 143 E CB -0.664 29.009 29.700 -0.045 0.000 0.750 143 E HN 0.565 nan 8.360 nan 0.000 0.452 144 A N 1.542 124.303 122.820 -0.097 0.000 1.940 144 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 144 A C 2.420 179.964 177.584 -0.067 0.000 1.176 144 A CA 2.133 54.132 52.037 -0.064 0.000 0.631 144 A CB -0.556 18.416 19.000 -0.047 0.000 0.814 144 A HN 0.269 nan 8.150 nan 0.000 0.446 145 A N -0.325 122.428 122.820 -0.112 0.000 1.902 145 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 145 A C 2.101 179.653 177.584 -0.053 0.000 1.181 145 A CA 2.103 54.096 52.037 -0.075 0.000 0.623 145 A CB -0.438 18.510 19.000 -0.087 0.000 0.818 145 A HN 0.537 nan 8.150 nan 0.000 0.443 146 K N -0.006 120.364 120.400 -0.050 0.000 2.026 146 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 146 K C 2.173 178.775 176.600 0.002 0.000 1.048 146 K CA 1.951 58.240 56.287 0.003 0.000 0.929 146 K CB -0.184 32.318 32.500 0.003 0.000 0.713 146 K HN 0.450 nan 8.250 nan 0.000 0.439 147 K N 0.224 120.615 120.400 -0.016 0.000 2.026 147 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 147 K C 2.111 178.695 176.600 -0.027 0.000 1.048 147 K CA 1.503 57.782 56.287 -0.013 0.000 0.929 147 K CB -0.197 32.294 32.500 -0.015 0.000 0.713 147 K HN 0.134 nan 8.250 nan 0.000 0.439 148 L N 0.957 122.155 121.223 -0.041 0.000 2.056 148 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 148 L C 2.224 179.030 176.870 -0.106 0.000 1.078 148 L CA 2.002 56.809 54.840 -0.056 0.000 0.749 148 L CB -0.694 41.339 42.059 -0.044 0.000 0.901 148 L HN 0.248 nan 8.230 nan 0.000 0.433 149 A N -0.768 121.959 122.820 -0.156 0.000 1.940 149 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 149 A C 2.321 179.691 177.584 -0.357 0.000 1.176 149 A CA 2.004 53.822 52.037 -0.364 0.000 0.631 149 A CB -0.576 18.126 19.000 -0.497 0.000 0.814 149 A HN 0.386 nan 8.150 nan 0.000 0.446 150 K N 0.024 120.349 120.400 -0.126 0.000 2.097 150 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 150 K C 1.869 178.448 176.600 -0.035 0.000 1.050 150 K CA 1.746 58.024 56.287 -0.015 0.000 0.938 150 K CB -0.264 32.264 32.500 0.046 0.000 0.718 150 K HN 0.677 nan 8.250 nan 0.000 0.442 151 E N -0.090 120.081 120.200 -0.049 0.000 2.072 151 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 151 E C 1.881 178.452 176.600 -0.049 0.000 0.985 151 E CA 1.520 57.898 56.400 -0.036 0.000 0.801 151 E CB -0.168 29.514 29.700 -0.030 0.000 0.750 151 E HN 0.500 nan 8.360 nan 0.000 0.452 152 I N -2.732 117.788 120.570 -0.083 0.000 2.716 152 I HA 0.234 4.404 4.170 -0.001 0.000 0.259 152 I C 0.895 176.961 176.117 -0.086 0.000 1.172 152 I CA 0.573 61.825 61.300 -0.081 0.000 1.478 152 I CB -0.245 37.701 38.000 -0.090 0.000 1.104 152 I HN 0.044 nan 8.210 nan 0.000 0.439 153 G N 1.081 109.805 108.800 -0.127 0.000 3.039 153 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 153 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 153 G C -0.826 174.007 174.900 -0.113 0.000 1.066 153 G CA -0.696 44.361 45.100 -0.072 0.000 0.774 153 G HN 0.327 nan 8.290 nan 0.000 0.591 154 Y N 2.517 122.826 120.300 0.016 0.000 2.379 154 Y HA 0.450 4.999 4.550 -0.001 0.000 0.337 154 Y C -0.657 175.267 175.900 0.040 0.000 1.238 154 Y CA -0.563 57.550 58.100 0.021 0.000 1.405 154 Y CB 0.608 39.074 38.460 0.010 0.000 1.310 154 Y HN 0.544 nan 8.280 nan 0.000 0.569 155 P HA 0.269 nan 4.420 nan 0.000 0.281 155 P C -1.071 176.307 177.300 0.130 0.000 1.249 155 P CA -0.306 62.938 63.100 0.239 0.000 0.810 155 P CB 1.629 33.453 31.700 0.208 0.000 1.008 156 V N -0.163 119.786 119.914 0.058 0.000 3.113 156 V HA 0.685 4.804 4.120 -0.001 0.000 0.316 156 V C -0.421 175.657 176.094 -0.026 0.000 1.125 156 V CA -1.191 61.097 62.300 -0.020 0.000 1.026 156 V CB 2.134 33.858 31.823 -0.164 0.000 1.080 156 V HN 0.556 nan 8.190 nan 0.000 0.444 157 I N 1.538 122.090 120.570 -0.031 0.000 2.466 157 I HA 0.538 4.708 4.170 -0.001 0.000 0.289 157 I C -1.194 174.836 176.117 -0.146 0.000 1.026 157 I CA -0.962 60.288 61.300 -0.083 0.000 1.078 157 I CB 1.661 39.664 38.000 0.004 0.000 1.249 157 I HN 0.694 nan 8.210 nan 0.000 0.429 158 L N 7.888 129.015 121.223 -0.160 0.000 2.292 158 L HA 0.464 4.803 4.340 -0.001 0.000 0.284 158 L C -0.460 176.233 176.870 -0.296 0.000 1.065 158 L CA -0.343 54.369 54.840 -0.213 0.000 0.806 158 L CB 0.931 42.897 42.059 -0.155 0.000 1.175 158 L HN 0.522 nan 8.230 nan 0.000 0.431 159 K N 2.479 122.593 120.400 -0.477 0.000 2.422 159 K HA 0.674 4.993 4.320 -0.001 0.000 0.251 159 K C -0.837 175.538 176.600 -0.374 0.000 0.933 159 K CA -0.799 55.183 56.287 -0.507 0.000 0.798 159 K CB 2.315 34.328 32.500 -0.811 0.000 1.238 159 K HN 0.594 nan 8.250 nan 0.000 0.428 160 A N 1.391 124.130 122.820 -0.135 0.000 2.409 160 A HA 0.406 4.725 4.320 -0.001 0.000 0.262 160 A C 1.094 178.749 177.584 0.118 0.000 1.113 160 A CA 0.142 52.180 52.037 0.001 0.000 0.790 160 A CB 0.456 19.500 19.000 0.074 0.000 1.046 160 A HN 0.924 nan 8.150 nan 0.000 0.496 161 A N 2.576 125.505 122.820 0.183 0.000 1.969 161 A HA 0.211 4.530 4.320 -0.001 0.000 0.218 161 A C 1.872 179.434 177.584 -0.036 0.000 1.169 161 A CA 1.852 53.973 52.037 0.140 0.000 0.635 161 A CB -0.326 18.717 19.000 0.071 0.000 0.810 161 A HN 1.680 nan 8.150 nan 0.000 0.445 162 A N -0.373 122.376 122.820 -0.117 0.000 2.379 162 A HA 0.517 4.836 4.320 -0.001 0.000 0.236 162 A C 1.178 178.296 177.584 -0.775 0.000 1.272 162 A CA 0.444 52.317 52.037 -0.274 0.000 0.886 162 A CB -0.810 18.117 19.000 -0.121 0.000 0.962 162 A HN 0.630 nan 8.150 nan 0.000 0.504 163 G N -1.066 107.326 108.800 -0.679 0.000 2.606 163 G HA2 0.527 4.486 3.960 -0.001 0.000 0.252 163 G HA3 0.527 4.486 3.960 -0.001 0.000 0.252 163 G C 0.169 174.691 174.900 -0.631 0.000 1.206 163 G CA 0.231 44.752 45.100 -0.965 0.000 0.861 163 G HN 1.030 nan 8.290 nan 0.000 0.561 164 G N -2.636 105.938 108.800 -0.376 0.000 2.506 164 G HA2 0.556 4.515 3.960 -0.001 0.000 0.292 164 G HA3 0.556 4.515 3.960 -0.001 0.000 0.292 164 G C 0.491 175.450 174.900 0.097 0.000 1.425 164 G CA 0.427 45.471 45.100 -0.094 0.000 0.788 164 G HN 1.988 nan 8.290 nan 0.000 0.490 165 G N -1.239 107.597 108.800 0.060 0.000 2.233 165 G HA2 0.234 4.193 3.960 -0.001 0.000 0.270 165 G HA3 0.234 4.193 3.960 -0.001 0.000 0.270 165 G C 1.863 176.816 174.900 0.088 0.000 1.011 165 G CA 1.573 46.715 45.100 0.071 0.000 0.762 165 G HN 2.797 nan 8.290 nan 0.000 0.511 166 G N -1.848 107.005 108.800 0.089 0.000 2.162 166 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 166 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 166 G C 0.461 175.444 174.900 0.137 0.000 0.976 166 G CA 1.073 46.243 45.100 0.117 0.000 0.655 166 G HN 1.040 nan 8.290 nan 0.000 0.533 167 R N 0.023 120.625 120.500 0.169 0.000 2.573 167 R HA 0.615 4.954 4.340 -0.001 0.000 0.272 167 R C 0.952 177.380 176.300 0.213 0.000 1.009 167 R CA 0.122 56.327 56.100 0.175 0.000 1.059 167 R CB 1.127 31.519 30.300 0.153 0.000 1.112 167 R HN 1.433 nan 8.270 nan 0.000 0.517 171 V N 3.162 122.979 119.914 -0.161 0.000 2.530 171 V HA 0.378 4.498 4.120 -0.001 0.000 0.282 171 V C 0.305 176.292 176.094 -0.179 0.000 1.048 171 V CA -0.497 61.622 62.300 -0.302 0.000 0.997 171 V CB 1.627 33.097 31.823 -0.587 0.000 0.987 171 V HN 0.397 nan 8.190 nan 0.000 0.477 172 V N 4.840 124.691 119.914 -0.106 0.000 2.444 172 V HA 0.393 4.513 4.120 -0.001 0.000 0.294 172 V C 0.660 176.818 176.094 0.107 0.000 1.022 172 V CA -0.470 61.844 62.300 0.023 0.000 0.850 172 V CB 1.634 33.531 31.823 0.125 0.000 0.992 172 V HN 0.902 nan 8.190 nan 0.000 0.426 173 E N 2.482 122.691 120.200 0.015 0.000 2.216 173 E HA 0.119 4.468 4.350 -0.001 0.000 0.192 173 E C 0.419 176.910 176.600 -0.182 0.000 0.973 173 E CA 0.422 56.821 56.400 -0.002 0.000 0.851 173 E CB 0.533 30.209 29.700 -0.040 0.000 0.804 173 E HN 0.655 nan 8.360 nan 0.000 0.477 174 N N 0.016 118.497 118.700 -0.366 0.000 2.416 174 N HA -0.008 4.731 4.740 -0.001 0.000 0.276 174 N C 0.237 175.323 175.510 -0.706 0.000 1.261 174 N CA -0.090 52.539 53.050 -0.700 0.000 0.790 174 N CB 2.210 40.497 38.487 -0.335 0.000 1.554 174 N HN -0.156 nan 8.380 nan 0.000 0.481 175 E N 1.323 121.067 120.200 -0.760 0.000 2.160 175 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 175 E C 0.702 177.245 176.600 -0.095 0.000 0.991 175 E CA 1.460 57.715 56.400 -0.241 0.000 0.810 175 E CB 0.208 29.860 29.700 -0.080 0.000 0.742 175 E HN 0.502 nan 8.360 nan 0.000 0.466 176 K N 0.147 120.474 120.400 -0.121 0.000 2.280 176 K HA -0.117 4.203 4.320 -0.001 0.000 0.202 176 K C 1.116 177.700 176.600 -0.028 0.000 1.047 176 K CA 1.240 57.493 56.287 -0.056 0.000 0.942 176 K CB 0.126 32.590 32.500 -0.061 0.000 0.739 176 K HN 0.146 nan 8.250 nan 0.000 0.457 177 D N 0.391 120.766 120.400 -0.041 0.000 2.360 177 D HA -0.009 4.630 4.640 -0.001 0.000 0.210 177 D C 1.583 177.906 176.300 0.038 0.000 1.047 177 D CA 0.140 54.137 54.000 -0.005 0.000 0.854 177 D CB 0.233 41.018 40.800 -0.026 0.000 0.936 177 D HN 0.019 nan 8.370 nan 0.000 0.514 178 L N 1.446 122.703 121.223 0.057 0.000 2.005 178 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 178 L C 2.148 179.082 176.870 0.107 0.000 1.072 178 L CA 1.826 56.728 54.840 0.103 0.000 0.744 178 L CB -0.329 41.817 42.059 0.145 0.000 0.895 178 L HN -0.099 nan 8.230 nan 0.000 0.433 179 E N -0.546 119.717 120.200 0.105 0.000 2.077 179 E HA -0.311 4.038 4.350 -0.001 0.000 0.193 179 E C 2.274 179.033 176.600 0.265 0.000 0.989 179 E CA 1.477 57.971 56.400 0.158 0.000 0.800 179 E CB -0.112 29.688 29.700 0.167 0.000 0.746 179 E HN 0.474 nan 8.360 nan 0.000 0.452 180 K N 0.001 120.520 120.400 0.197 0.000 2.063 180 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 180 K C 2.023 178.726 176.600 0.171 0.000 1.048 180 K CA 1.275 57.678 56.287 0.194 0.000 0.928 180 K CB -0.185 32.382 32.500 0.111 0.000 0.713 180 K HN 0.156 nan 8.250 nan 0.000 0.442 181 A N 0.235 123.123 122.820 0.113 0.000 1.898 181 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 181 A C 2.033 179.639 177.584 0.037 0.000 1.181 181 A CA 1.380 53.455 52.037 0.062 0.000 0.620 181 A CB -0.890 18.131 19.000 0.034 0.000 0.819 181 A HN 0.581 nan 8.150 nan 0.000 0.442 182 Y N -0.930 119.317 120.300 -0.089 0.000 2.081 182 Y HA -0.308 4.241 4.550 -0.001 0.000 0.280 182 Y C 2.152 177.877 175.900 -0.293 0.000 1.163 182 Y CA 2.289 60.236 58.100 -0.255 0.000 1.135 182 Y CB -0.459 37.755 38.460 -0.408 0.000 0.970 182 Y HN 0.458 nan 8.280 nan 0.000 0.498 183 W N -0.729 120.693 121.300 0.204 0.000 2.402 183 W HA -0.118 4.541 4.660 -0.001 0.000 0.286 183 W C 3.031 179.550 176.519 -0.001 0.000 1.221 183 W CA 1.186 58.593 57.345 0.104 0.000 1.257 183 W CB -0.710 28.834 29.460 0.139 0.000 1.120 183 W HN 0.052 nan 8.180 nan 0.000 0.551 184 S N 0.468 116.274 115.700 0.176 0.000 2.356 184 S HA -0.203 4.266 4.470 -0.001 0.000 0.223 184 S C 2.010 176.615 174.600 0.009 0.000 1.032 184 S CA 1.815 60.065 58.200 0.083 0.000 1.005 184 S CB -0.562 62.672 63.200 0.055 0.000 0.867 184 S HN 0.157 nan 8.310 nan 0.000 0.449 185 A N 1.396 124.175 122.820 -0.067 0.000 1.898 185 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 185 A C 2.162 179.667 177.584 -0.131 0.000 1.181 185 A CA 1.578 53.548 52.037 -0.113 0.000 0.620 185 A CB -0.863 18.029 19.000 -0.181 0.000 0.819 185 A HN 0.621 nan 8.150 nan 0.000 0.442 186 E N 0.636 120.695 120.200 -0.234 0.000 2.058 186 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 186 E C 2.216 178.818 176.600 0.003 0.000 0.997 186 E CA 1.665 57.950 56.400 -0.191 0.000 0.801 186 E CB -0.216 29.282 29.700 -0.337 0.000 0.746 186 E HN 0.527 nan 8.360 nan 0.000 0.450 187 S N 0.718 116.461 115.700 0.073 0.000 2.356 187 S HA -0.195 4.274 4.470 -0.001 0.000 0.223 187 S C 1.911 176.513 174.600 0.003 0.000 1.032 187 S CA 1.487 59.730 58.200 0.072 0.000 1.005 187 S CB -0.296 62.956 63.200 0.088 0.000 0.867 187 S HN 0.408 nan 8.310 nan 0.000 0.449 188 E N 1.594 121.781 120.200 -0.021 0.000 2.077 188 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 188 E C 1.024 177.543 176.600 -0.136 0.000 0.989 188 E CA 0.728 57.083 56.400 -0.075 0.000 0.800 188 E CB -0.188 29.477 29.700 -0.059 0.000 0.746 188 E HN 0.485 nan 8.360 nan 0.000 0.452 192 A N 0.503 123.074 122.820 -0.414 0.000 1.930 192 A HA 0.385 4.704 4.320 -0.001 0.000 0.215 192 A C 1.196 178.416 177.584 -0.607 0.000 1.176 192 A CA 1.284 52.904 52.037 -0.695 0.000 0.632 192 A CB -0.478 17.770 19.000 -1.255 0.000 0.819 192 A HN 0.455 nan 8.150 nan 0.000 0.445 193 F N -1.829 118.120 119.950 -0.003 0.000 2.746 193 F HA 0.416 4.942 4.527 -0.002 0.000 0.320 193 F C 1.642 177.446 175.800 0.007 0.000 1.097 193 F CA -0.257 57.744 58.000 0.001 0.000 1.195 193 F CB -0.130 38.871 39.000 0.001 0.000 1.056 193 F HN 0.283 nan 8.300 nan 0.000 0.562 194 G N 1.101 109.968 108.800 0.112 0.000 2.168 194 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 194 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 194 G C -0.429 174.532 174.900 0.102 0.000 0.997 194 G CA 0.602 45.752 45.100 0.084 0.000 0.708 194 G HN 0.417 nan 8.290 nan 0.000 0.520 195 D N -1.363 119.123 120.400 0.142 0.000 2.764 195 D HA 0.505 5.145 4.640 -0.001 0.000 0.227 195 D C 0.808 177.187 176.300 0.131 0.000 1.347 195 D CA 0.330 54.402 54.000 0.120 0.000 0.953 195 D CB 0.655 41.520 40.800 0.108 0.000 1.476 195 D HN 0.377 nan 8.370 nan 0.000 0.585 196 G N 2.286 111.141 108.800 0.091 0.000 3.434 196 G HA2 0.141 4.100 3.960 -0.001 0.000 0.258 196 G HA3 0.141 4.100 3.960 -0.001 0.000 0.258 196 G C 0.697 175.605 174.900 0.014 0.000 1.128 196 G CA -0.055 45.081 45.100 0.059 0.000 0.792 196 G HN 0.448 nan 8.290 nan 0.000 0.539 202 K N 0.623 120.992 120.400 -0.051 0.000 2.448 202 K HA 0.044 4.363 4.320 -0.001 0.000 0.278 202 K C -0.915 175.691 176.600 0.011 0.000 1.009 202 K CA 0.015 56.276 56.287 -0.043 0.000 0.995 202 K CB 0.179 32.626 32.500 -0.088 0.000 0.917 202 K HN 0.365 nan 8.250 nan 0.000 0.481 203 Y N 4.241 124.497 120.300 -0.073 0.000 2.404 203 Y HA 0.187 4.737 4.550 -0.001 0.000 0.344 203 Y C -0.248 175.632 175.900 -0.033 0.000 0.995 203 Y CA -0.660 57.413 58.100 -0.046 0.000 1.201 203 Y CB 0.231 38.683 38.460 -0.013 0.000 1.151 203 Y HN 0.384 nan 8.280 nan 0.000 0.517 204 I N 7.358 127.646 120.570 -0.470 0.000 2.352 204 I HA 0.058 4.227 4.170 -0.001 0.000 0.290 204 I C 1.045 176.788 176.117 -0.624 0.000 1.036 204 I CA 0.060 61.127 61.300 -0.389 0.000 1.336 204 I CB 1.353 39.213 38.000 -0.233 0.000 1.407 204 I HN 0.690 nan 8.210 nan 0.000 0.497 205 Q N 4.296 123.885 119.800 -0.352 0.000 2.123 205 Q HA 0.002 4.341 4.340 -0.001 0.000 0.199 205 Q C 0.109 176.035 176.000 -0.125 0.000 0.966 205 Q CA 1.028 56.679 55.803 -0.254 0.000 0.845 205 Q CB 0.104 28.839 28.738 -0.005 0.000 0.907 205 Q HN 0.622 nan 8.270 nan 0.000 0.439 206 N N 1.171 119.830 118.700 -0.069 0.000 2.757 206 N HA 0.254 4.994 4.740 -0.001 0.000 0.296 206 N C -2.685 172.829 175.510 0.005 0.000 1.874 206 N CA -0.841 52.213 53.050 0.007 0.000 0.885 206 N CB 1.529 40.039 38.487 0.038 0.000 1.242 206 N HN 0.166 nan 8.380 nan 0.000 0.488 207 P HA 0.340 nan 4.420 nan 0.000 0.282 207 P C -0.339 176.997 177.300 0.060 0.000 1.259 207 P CA -0.530 62.583 63.100 0.021 0.000 0.826 207 P CB 1.551 33.253 31.700 0.003 0.000 1.064 208 R N 0.888 121.423 120.500 0.059 0.000 2.368 208 R HA 0.332 4.671 4.340 -0.001 0.000 0.302 208 R C -0.074 176.308 176.300 0.138 0.000 1.002 208 R CA -0.671 55.471 56.100 0.070 0.000 0.929 208 R CB 0.009 30.311 30.300 0.005 0.000 1.073 208 R HN 0.690 nan 8.270 nan 0.000 0.464 209 H N 2.862 121.982 119.070 0.084 0.000 2.597 209 H HA 0.343 4.898 4.556 -0.001 0.000 0.303 209 H C -0.615 174.777 175.328 0.107 0.000 1.057 209 H CA -0.436 55.673 56.048 0.103 0.000 1.261 209 H CB 0.392 30.214 29.762 0.100 0.000 1.397 209 H HN 0.259 nan 8.280 nan 0.000 0.461 210 I N 5.385 125.985 120.570 0.049 0.000 2.509 210 I HA 0.236 4.405 4.170 -0.001 0.000 0.293 210 I C -0.232 175.965 176.117 0.133 0.000 1.020 210 I CA -0.779 60.589 61.300 0.112 0.000 1.088 210 I CB 1.553 39.577 38.000 0.041 0.000 1.267 210 I HN 0.789 nan 8.210 nan 0.000 0.430 211 E N 5.145 125.464 120.200 0.198 0.000 2.343 211 E HA 0.735 5.084 4.350 -0.001 0.000 0.270 211 E C -1.798 174.948 176.600 0.244 0.000 0.895 211 E CA -0.831 55.718 56.400 0.249 0.000 0.767 211 E CB 2.713 32.542 29.700 0.216 0.000 1.248 211 E HN 0.188 nan 8.360 nan 0.000 0.440 212 V N 1.804 121.911 119.914 0.322 0.000 2.448 212 V HA 0.188 4.307 4.120 -0.001 0.000 0.295 212 V C -0.354 175.887 176.094 0.245 0.000 1.025 212 V CA -0.784 61.673 62.300 0.262 0.000 0.859 212 V CB 1.298 33.301 31.823 0.299 0.000 0.988 212 V HN 0.736 nan 8.190 nan 0.000 0.431 213 Q N 4.230 124.135 119.800 0.174 0.000 2.288 213 Q HA 0.536 4.876 4.340 -0.001 0.000 0.258 213 Q C -0.654 175.452 176.000 0.177 0.000 0.957 213 Q CA -0.076 55.822 55.803 0.158 0.000 0.919 213 Q CB 1.476 30.296 28.738 0.136 0.000 1.185 213 Q HN 0.788 nan 8.270 nan 0.000 0.408 214 V N 1.933 121.956 119.914 0.182 0.000 3.001 214 V HA 0.793 4.912 4.120 -0.001 0.000 0.314 214 V C -0.632 175.576 176.094 0.189 0.000 1.099 214 V CA -0.968 61.453 62.300 0.202 0.000 0.989 214 V CB 1.968 33.960 31.823 0.281 0.000 1.040 214 V HN 0.766 nan 8.190 nan 0.000 0.434 215 I N 1.575 122.258 120.570 0.189 0.000 2.607 215 I HA 0.766 4.935 4.170 -0.001 0.000 0.290 215 I C 0.300 176.540 176.117 0.205 0.000 1.129 215 I CA -0.514 60.906 61.300 0.201 0.000 1.042 215 I CB 2.116 40.198 38.000 0.136 0.000 1.242 215 I HN 0.969 nan 8.210 nan 0.000 0.421 216 G N 2.980 111.923 108.800 0.238 0.000 2.473 216 G HA2 0.706 4.665 3.960 -0.001 0.000 0.321 216 G HA3 0.706 4.665 3.960 -0.001 0.000 0.321 216 G C -1.611 173.363 174.900 0.122 0.000 1.200 216 G CA -0.277 44.941 45.100 0.196 0.000 0.963 216 G HN 0.669 nan 8.290 nan 0.000 0.483 217 D N -1.995 118.476 120.400 0.120 0.000 2.553 217 D HA 0.372 5.012 4.640 -0.001 0.000 0.249 217 D C 1.214 177.528 176.300 0.024 0.000 1.062 217 D CA -0.098 53.962 54.000 0.100 0.000 1.085 217 D CB 1.027 41.949 40.800 0.202 0.000 1.350 217 D HN 0.353 nan 8.370 nan 0.000 0.575 218 S N -1.298 114.332 115.700 -0.117 0.000 2.607 218 S HA 0.014 4.483 4.470 -0.001 0.000 0.224 218 S C 0.855 175.211 174.600 -0.407 0.000 0.969 218 S CA -0.044 57.979 58.200 -0.295 0.000 0.927 218 S CB -0.795 62.152 63.200 -0.421 0.000 0.772 218 S HN 0.412 nan 8.310 nan 0.000 0.533 219 F N 1.622 121.583 119.950 0.019 0.000 2.727 219 F HA 0.441 4.967 4.527 -0.001 0.000 0.302 219 F C 1.976 177.792 175.800 0.026 0.000 1.097 219 F CA -0.086 57.925 58.000 0.019 0.000 1.330 219 F CB -0.139 38.873 39.000 0.021 0.000 1.084 219 F HN 0.373 nan 8.300 nan 0.000 0.578 220 G N 0.550 109.442 108.800 0.153 0.000 2.175 220 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 220 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 220 G C 0.038 175.017 174.900 0.132 0.000 0.982 220 G CA -0.233 44.939 45.100 0.120 0.000 0.641 220 G HN 0.417 nan 8.290 nan 0.000 0.527 221 N N -0.585 118.211 118.700 0.160 0.000 2.529 221 N HA 0.553 5.292 4.740 -0.001 0.000 0.278 221 N C -0.379 175.210 175.510 0.131 0.000 1.146 221 N CA -0.029 53.098 53.050 0.130 0.000 0.980 221 N CB 1.782 40.340 38.487 0.118 0.000 1.124 221 N HN 0.125 nan 8.380 nan 0.000 0.458 222 V N 3.126 123.111 119.914 0.118 0.000 2.686 222 V HA 0.450 4.570 4.120 -0.001 0.000 0.306 222 V C -0.168 175.987 176.094 0.100 0.000 1.065 222 V CA -0.797 61.585 62.300 0.135 0.000 0.894 222 V CB 1.277 33.200 31.823 0.167 0.000 1.004 222 V HN 0.536 nan 8.190 nan 0.000 0.424 223 I N 1.513 122.133 120.570 0.083 0.000 2.750 223 I HA 0.850 5.019 4.170 -0.001 0.000 0.308 223 I C -0.313 175.824 176.117 0.033 0.000 1.016 223 I CA -0.736 60.567 61.300 0.005 0.000 1.098 223 I CB 2.101 40.072 38.000 -0.049 0.000 1.279 223 I HN 0.878 nan 8.210 nan 0.000 0.454 224 H N 2.185 121.251 119.070 -0.006 0.000 2.567 224 H HA 0.656 5.211 4.556 -0.002 0.000 0.345 224 H C -0.216 175.065 175.328 -0.079 0.000 1.169 224 H CA -0.960 55.054 56.048 -0.056 0.000 1.227 224 H CB 1.778 31.428 29.762 -0.188 0.000 1.607 224 H HN 0.496 nan 8.280 nan 0.000 0.534 225 V N -0.677 119.273 119.914 0.061 0.000 2.854 225 V HA 0.700 4.819 4.120 -0.001 0.000 0.366 225 V C 0.714 176.868 176.094 0.100 0.000 1.322 225 V CA 0.068 62.388 62.300 0.033 0.000 1.243 225 V CB -0.802 31.043 31.823 0.035 0.000 1.337 225 V HN 1.463 nan 8.190 nan 0.000 0.585 226 G N 0.907 109.801 108.800 0.156 0.000 2.685 226 G HA2 0.046 4.005 3.960 -0.001 0.000 0.387 226 G HA3 0.046 4.005 3.960 -0.001 0.000 0.387 226 G C -0.653 174.259 174.900 0.021 0.000 1.324 226 G CA -0.085 45.011 45.100 -0.007 0.000 0.878 226 G HN 1.172 nan 8.290 nan 0.000 0.527 227 E N 0.056 120.336 120.200 0.135 0.000 2.263 227 E HA 0.752 5.101 4.350 -0.001 0.000 0.264 227 E C -0.414 176.245 176.600 0.098 0.000 0.923 227 E CA -0.944 55.535 56.400 0.130 0.000 0.802 227 E CB 1.681 31.460 29.700 0.131 0.000 1.228 227 E HN 0.741 nan 8.360 nan 0.000 0.417 228 R N 1.057 121.624 120.500 0.110 0.000 2.599 228 R HA 0.323 4.662 4.340 -0.001 0.000 0.295 228 R C -0.797 175.582 176.300 0.133 0.000 0.963 228 R CA -0.859 55.304 56.100 0.106 0.000 0.883 228 R CB 1.482 31.854 30.300 0.120 0.000 1.171 228 R HN 0.534 nan 8.270 nan 0.000 0.450 229 D N 1.945 122.418 120.400 0.123 0.000 2.274 229 D HA 0.158 4.797 4.640 -0.001 0.000 0.239 229 D C -0.441 175.978 176.300 0.198 0.000 1.104 229 D CA -0.323 53.771 54.000 0.156 0.000 0.840 229 D CB 1.124 41.995 40.800 0.118 0.000 1.100 229 D HN 0.555 nan 8.370 nan 0.000 0.477 230 C N 3.234 122.672 119.300 0.231 0.000 2.660 230 C HA 0.319 4.778 4.460 -0.001 0.000 0.265 230 C C 0.915 175.993 174.990 0.146 0.000 1.573 230 C CA -0.647 58.463 59.018 0.153 0.000 1.751 230 C CB -1.366 26.392 27.740 0.030 0.000 3.033 230 C HN 0.420 nan 8.230 nan 0.000 0.511 234 R N 1.635 122.037 120.500 -0.163 0.000 2.483 234 R HA 0.529 4.869 4.340 -0.001 0.000 0.303 234 R C -0.838 175.300 176.300 -0.271 0.000 0.987 234 R CA -0.349 55.588 56.100 -0.272 0.000 0.881 234 R CB 0.698 30.684 30.300 -0.523 0.000 1.177 234 R HN 0.679 nan 8.270 nan 0.000 0.451 235 R N 3.061 123.381 120.500 -0.302 0.000 3.527 235 R HA -0.150 4.189 4.340 -0.001 0.000 0.288 235 R C -0.511 175.647 176.300 -0.236 0.000 1.146 235 R CA 1.192 57.099 56.100 -0.321 0.000 0.778 235 R CB -2.516 27.669 30.300 -0.191 0.000 1.289 235 R HN 1.027 nan 8.270 nan 0.000 0.454 236 H N -2.822 116.233 119.070 -0.025 0.000 3.047 236 H HA -0.211 4.344 4.556 -0.001 0.000 0.263 236 H C -0.261 175.042 175.328 -0.041 0.000 1.168 236 H CA 1.701 57.743 56.048 -0.010 0.000 1.152 236 H CB -1.380 28.388 29.762 0.010 0.000 1.278 236 H HN 0.650 nan 8.280 nan 0.000 0.339 237 Q N 0.530 120.330 119.800 0.000 0.000 2.345 237 Q HA 0.487 4.826 4.340 -0.001 0.000 0.268 237 Q C -0.048 175.921 176.000 -0.051 0.000 1.054 237 Q CA -0.950 54.834 55.803 -0.031 0.000 0.835 237 Q CB 2.369 31.082 28.738 -0.042 0.000 1.339 237 Q HN 0.150 nan 8.270 nan 0.000 0.447 238 K N 1.625 121.996 120.400 -0.048 0.000 2.298 238 K HA 0.219 4.538 4.320 -0.001 0.000 0.280 238 K C 0.326 176.942 176.600 0.026 0.000 1.032 238 K CA 0.093 56.367 56.287 -0.021 0.000 0.958 238 K CB 0.881 33.356 32.500 -0.041 0.000 0.978 238 K HN 0.476 nan 8.250 nan 0.000 0.472 239 L N 2.213 123.486 121.223 0.083 0.000 2.577 239 L HA 0.328 4.667 4.340 -0.001 0.000 0.225 239 L C 0.220 177.261 176.870 0.285 0.000 1.053 239 L CA 0.182 55.133 54.840 0.185 0.000 0.866 239 L CB 0.445 42.610 42.059 0.177 0.000 1.132 239 L HN 0.529 nan 8.230 nan 0.000 0.486 240 I N -0.106 120.597 120.570 0.220 0.000 2.569 240 I HA 0.299 4.468 4.170 -0.001 0.000 0.290 240 I C -1.256 174.969 176.117 0.179 0.000 1.088 240 I CA -0.504 60.913 61.300 0.196 0.000 1.047 240 I CB 2.478 40.592 38.000 0.189 0.000 1.237 240 I HN -0.064 nan 8.210 nan 0.000 0.421 241 E N 4.540 124.830 120.200 0.151 0.000 2.312 241 E HA 0.661 5.011 4.350 -0.001 0.000 0.267 241 E C -1.401 175.290 176.600 0.152 0.000 0.894 241 E CA -0.839 55.650 56.400 0.148 0.000 0.773 241 E CB 2.541 32.301 29.700 0.099 0.000 1.241 241 E HN 0.427 nan 8.360 nan 0.000 0.432 242 E N 0.343 120.627 120.200 0.141 0.000 2.416 242 E HA 0.775 5.124 4.350 -0.001 0.000 0.273 242 E C -1.211 175.375 176.600 -0.024 0.000 0.935 242 E CA -1.079 55.374 56.400 0.088 0.000 0.784 242 E CB 2.301 32.123 29.700 0.204 0.000 1.301 242 E HN 0.266 nan 8.360 nan 0.000 0.454 243 S N 1.581 117.144 115.700 -0.228 0.000 2.562 243 S HA 0.392 4.861 4.470 -0.001 0.000 0.274 243 S C -2.726 171.589 174.600 -0.475 0.000 1.160 243 S CA -0.951 57.123 58.200 -0.210 0.000 0.933 243 S CB 1.941 65.111 63.200 -0.051 0.000 1.100 243 S HN 0.338 nan 8.310 nan 0.000 0.468 244 P HA 0.367 nan 4.420 nan 0.000 0.286 244 P C -1.100 176.183 177.300 -0.030 0.000 1.293 244 P CA -0.601 62.460 63.100 -0.064 0.000 0.770 244 P CB 0.487 32.195 31.700 0.014 0.000 1.206 245 A N 0.955 123.780 122.820 0.009 0.000 2.391 245 A HA 0.300 4.620 4.320 -0.001 0.000 0.316 245 A C 1.371 178.957 177.584 0.004 0.000 1.381 245 A CA -0.619 51.428 52.037 0.017 0.000 0.998 245 A CB -1.283 17.716 19.000 -0.002 0.000 1.147 245 A HN 0.561 nan 8.150 nan 0.000 0.545 246 I N 1.186 121.776 120.570 0.033 0.000 3.001 246 I HA -0.086 4.083 4.170 -0.001 0.000 0.268 246 I C 1.605 177.697 176.117 -0.042 0.000 1.267 246 I CA 0.719 62.022 61.300 0.006 0.000 1.472 246 I CB -0.210 37.794 38.000 0.006 0.000 1.089 246 I HN 0.523 nan 8.210 nan 0.000 0.468 247 L N 1.295 122.482 121.223 -0.061 0.000 2.127 247 L HA 0.020 4.359 4.340 -0.001 0.000 0.211 247 L C 0.970 177.800 176.870 -0.067 0.000 1.089 247 L CA 1.581 56.375 54.840 -0.077 0.000 0.757 247 L CB -0.215 41.789 42.059 -0.092 0.000 0.899 247 L HN 0.249 nan 8.230 nan 0.000 0.434 248 L N 1.259 122.439 121.223 -0.071 0.000 2.349 248 L HA 0.193 4.533 4.340 -0.001 0.000 0.275 248 L C 0.058 176.880 176.870 -0.079 0.000 1.115 248 L CA -0.739 54.047 54.840 -0.089 0.000 0.820 248 L CB 0.423 42.401 42.059 -0.135 0.000 1.135 248 L HN 0.253 nan 8.230 nan 0.000 0.445 249 D N 1.477 121.832 120.400 -0.075 0.000 2.377 249 D HA -0.044 4.595 4.640 -0.001 0.000 0.245 249 D C 0.577 176.825 176.300 -0.088 0.000 1.196 249 D CA -0.460 53.500 54.000 -0.066 0.000 0.962 249 D CB 1.373 42.142 40.800 -0.052 0.000 1.127 249 D HN 0.455 nan 8.370 nan 0.000 0.471 250 E N 0.102 120.259 120.200 -0.073 0.000 2.153 250 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 250 E C 1.688 178.224 176.600 -0.108 0.000 0.988 250 E CA 1.355 57.703 56.400 -0.086 0.000 0.811 250 E CB -0.115 29.554 29.700 -0.051 0.000 0.746 250 E HN 0.421 nan 8.360 nan 0.000 0.466 251 K N -0.399 119.952 120.400 -0.082 0.000 2.026 251 K HA -0.049 4.270 4.320 -0.001 0.000 0.208 251 K C 2.011 178.549 176.600 -0.104 0.000 1.048 251 K CA 2.158 58.399 56.287 -0.077 0.000 0.929 251 K CB -0.896 31.575 32.500 -0.049 0.000 0.713 251 K HN 0.136 nan 8.250 nan 0.000 0.439 252 T N 0.527 115.020 114.554 -0.102 0.000 2.788 252 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 252 T C 1.827 176.350 174.700 -0.295 0.000 1.044 252 T CA 1.512 63.543 62.100 -0.114 0.000 1.139 252 T CB -0.252 68.573 68.868 -0.071 0.000 0.867 252 T HN 0.337 nan 8.240 nan 0.000 0.454 253 R N 0.727 121.032 120.500 -0.325 0.000 2.083 253 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 253 R C 2.391 178.247 176.300 -0.740 0.000 1.137 253 R CA 1.941 57.718 56.100 -0.539 0.000 0.951 253 R CB -0.666 29.382 30.300 -0.420 0.000 0.851 253 R HN 0.264 nan 8.270 nan 0.000 0.434 254 T N 0.635 114.923 114.554 -0.444 0.000 2.684 254 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 254 T C 1.818 176.362 174.700 -0.261 0.000 1.036 254 T CA 1.749 63.663 62.100 -0.310 0.000 1.148 254 T CB -0.200 68.584 68.868 -0.139 0.000 0.863 254 T HN 0.385 nan 8.240 nan 0.000 0.436 255 R N 0.187 120.555 120.500 -0.221 0.000 2.081 255 R HA -0.002 4.338 4.340 -0.001 0.000 0.235 255 R C 2.406 178.519 176.300 -0.311 0.000 1.131 255 R CA 1.011 57.037 56.100 -0.123 0.000 0.960 255 R CB -0.548 29.795 30.300 0.072 0.000 0.856 255 R HN 0.239 nan 8.270 nan 0.000 0.436 256 L N 0.156 120.961 121.223 -0.697 0.000 2.027 256 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 256 L C 1.969 178.521 176.870 -0.529 0.000 1.074 256 L CA 1.835 56.041 54.840 -1.056 0.000 0.745 256 L CB -0.387 40.955 42.059 -1.195 0.000 0.898 256 L HN 0.224 nan 8.230 nan 0.000 0.433 257 H N -1.140 117.656 119.070 -0.457 0.000 2.319 257 H HA -0.146 4.409 4.556 -0.002 0.000 0.299 257 H C 1.855 177.059 175.328 -0.206 0.000 1.092 257 H CA 1.146 56.957 56.048 -0.395 0.000 1.302 257 H CB 0.196 29.565 29.762 -0.656 0.000 1.373 257 H HN 0.332 nan 8.280 nan 0.000 0.497 258 E N 0.154 120.333 120.200 -0.036 0.000 2.208 258 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 258 E C 2.258 178.839 176.600 -0.032 0.000 0.988 258 E CA 0.729 57.127 56.400 -0.005 0.000 0.828 258 E CB -0.292 29.410 29.700 0.004 0.000 0.763 258 E HN 0.450 nan 8.360 nan 0.000 0.478 259 T N 1.199 115.714 114.554 -0.066 0.000 2.746 259 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 259 T C 1.941 176.576 174.700 -0.108 0.000 1.039 259 T CA 1.550 63.632 62.100 -0.031 0.000 1.142 259 T CB -0.169 68.730 68.868 0.052 0.000 0.866 259 T HN 0.276 nan 8.240 nan 0.000 0.444 260 A N 0.978 123.728 122.820 -0.117 0.000 1.902 260 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 260 A C 2.279 179.704 177.584 -0.266 0.000 1.181 260 A CA 1.157 53.017 52.037 -0.295 0.000 0.623 260 A CB -0.721 18.316 19.000 0.061 0.000 0.818 260 A HN 0.521 nan 8.150 nan 0.000 0.443 261 I N -0.514 120.027 120.570 -0.049 0.000 2.315 261 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 261 I C 2.501 178.614 176.117 -0.007 0.000 1.117 261 I CA 1.724 63.042 61.300 0.031 0.000 1.404 261 I CB -0.195 37.857 38.000 0.088 0.000 1.071 261 I HN 0.396 nan 8.210 nan 0.000 0.419 262 K N 1.601 121.973 120.400 -0.046 0.000 2.026 262 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 262 K C 2.220 178.773 176.600 -0.078 0.000 1.048 262 K CA 1.634 57.896 56.287 -0.042 0.000 0.929 262 K CB -0.153 32.323 32.500 -0.039 0.000 0.713 262 K HN 0.267 nan 8.250 nan 0.000 0.439 263 A N 1.137 123.831 122.820 -0.210 0.000 1.877 263 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 263 A C 2.384 179.952 177.584 -0.026 0.000 1.186 263 A CA 1.998 53.880 52.037 -0.258 0.000 0.620 263 A CB -0.964 17.618 19.000 -0.696 0.000 0.822 263 A HN 0.525 nan 8.150 nan 0.000 0.443 264 A N -0.260 122.588 122.820 0.046 0.000 1.902 264 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 264 A C 2.120 179.837 177.584 0.221 0.000 1.181 264 A CA 1.863 54.084 52.037 0.307 0.000 0.623 264 A CB -0.445 18.767 19.000 0.355 0.000 0.818 264 A HN 0.552 nan 8.150 nan 0.000 0.443 265 K N -0.422 120.057 120.400 0.131 0.000 2.148 265 K HA -0.003 4.316 4.320 -0.001 0.000 0.204 265 K C 2.222 178.872 176.600 0.084 0.000 1.050 265 K CA 0.940 57.291 56.287 0.107 0.000 0.942 265 K CB -0.282 32.264 32.500 0.076 0.000 0.724 265 K HN 0.445 nan 8.250 nan 0.000 0.446 266 A N 1.821 124.677 122.820 0.060 0.000 1.972 266 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 266 A C 1.980 179.599 177.584 0.059 0.000 1.169 266 A CA 1.230 53.291 52.037 0.040 0.000 0.635 266 A CB -0.602 18.401 19.000 0.004 0.000 0.810 266 A HN 0.481 nan 8.150 nan 0.000 0.446 267 I N -4.877 115.756 120.570 0.104 0.000 3.928 267 I HA 0.497 4.666 4.170 -0.001 0.000 0.335 267 I C 1.011 177.210 176.117 0.136 0.000 1.325 267 I CA 0.370 61.741 61.300 0.118 0.000 1.107 267 I CB -0.201 37.890 38.000 0.150 0.000 1.014 267 I HN 0.283 nan 8.210 nan 0.000 0.400 268 G N 1.688 110.567 108.800 0.131 0.000 2.272 268 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.280 268 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.280 268 G C -0.171 174.805 174.900 0.127 0.000 1.067 268 G CA 0.115 45.277 45.100 0.104 0.000 0.902 268 G HN 0.619 nan 8.290 nan 0.000 0.500 269 Y N 0.976 121.324 120.300 0.080 0.000 2.377 269 Y HA 0.484 5.033 4.550 -0.001 0.000 0.330 269 Y C 0.691 176.636 175.900 0.076 0.000 1.108 269 Y CA 0.051 58.202 58.100 0.084 0.000 1.308 269 Y CB 0.698 39.233 38.460 0.126 0.000 1.216 269 Y HN 0.401 nan 8.280 nan 0.000 0.518 270 E N 3.601 123.507 120.200 -0.491 0.000 2.266 270 E HA 0.612 4.961 4.350 -0.001 0.000 0.268 270 E C -0.246 176.116 176.600 -0.397 0.000 0.879 270 E CA -0.359 55.879 56.400 -0.270 0.000 0.762 270 E CB 1.831 31.433 29.700 -0.165 0.000 1.199 270 E HN 0.964 nan 8.360 nan 0.000 0.422 271 G N 1.139 109.883 108.800 -0.093 0.000 2.566 271 G HA2 0.093 4.053 3.960 -0.001 0.000 0.599 271 G HA3 0.093 4.053 3.960 -0.001 0.000 0.599 271 G C -0.784 174.237 174.900 0.203 0.000 1.292 271 G CA -0.580 44.518 45.100 -0.004 0.000 0.922 271 G HN 0.703 nan 8.290 nan 0.000 0.514 272 A N -0.442 122.501 122.820 0.204 0.000 2.354 272 A HA 0.958 5.277 4.320 -0.001 0.000 0.269 272 A C 0.884 178.666 177.584 0.330 0.000 1.109 272 A CA 1.151 53.332 52.037 0.240 0.000 0.800 272 A CB 0.984 20.070 19.000 0.144 0.000 1.045 272 A HN 2.563 nan 8.150 nan 0.000 0.489 273 G N -0.269 108.646 108.800 0.191 0.000 2.660 273 G HA2 0.598 4.557 3.960 -0.001 0.000 0.290 273 G HA3 0.598 4.557 3.960 -0.001 0.000 0.290 273 G C -1.120 173.693 174.900 -0.145 0.000 1.432 273 G CA -0.364 44.695 45.100 -0.067 0.000 0.807 273 G HN 0.768 nan 8.290 nan 0.000 0.485 274 T N 0.542 114.948 114.554 -0.248 0.000 2.881 274 T HA 0.542 4.891 4.350 -0.001 0.000 0.290 274 T C -1.290 173.217 174.700 -0.322 0.000 1.000 274 T CA -0.160 61.854 62.100 -0.142 0.000 0.978 274 T CB 1.085 69.945 68.868 -0.014 0.000 0.997 274 T HN 0.281 nan 8.240 nan 0.000 0.443 275 F N 2.280 122.235 119.950 0.008 0.000 2.405 275 F HA 0.371 4.897 4.527 -0.002 0.000 0.355 275 F C 1.040 176.726 175.800 -0.190 0.000 1.121 275 F CA -0.776 57.178 58.000 -0.076 0.000 1.112 275 F CB 0.994 40.010 39.000 0.027 0.000 1.126 275 F HN 0.426 nan 8.300 nan 0.000 0.481 276 E N 3.841 123.875 120.200 -0.277 0.000 2.175 276 E HA 0.477 4.827 4.350 -0.001 0.000 0.278 276 E C -1.252 174.976 176.600 -0.620 0.000 0.969 276 E CA -0.522 55.674 56.400 -0.340 0.000 0.796 276 E CB 1.568 31.100 29.700 -0.279 0.000 1.104 276 E HN 0.358 nan 8.360 nan 0.000 0.395 277 F N 1.465 121.278 119.950 -0.229 0.000 2.577 277 F HA 0.440 4.966 4.527 -0.002 0.000 0.318 277 F C -0.225 175.485 175.800 -0.150 0.000 1.065 277 F CA -0.954 56.990 58.000 -0.093 0.000 0.929 277 F CB 1.235 40.238 39.000 0.005 0.000 1.237 277 F HN 0.146 nan 8.300 nan 0.000 0.468 278 L N 2.662 124.007 121.223 0.204 0.000 2.325 278 L HA 0.733 5.072 4.340 -0.001 0.000 0.278 278 L C -0.990 176.046 176.870 0.278 0.000 1.023 278 L CA -1.074 53.869 54.840 0.173 0.000 0.811 278 L CB 1.808 43.948 42.059 0.134 0.000 1.249 278 L HN 0.275 nan 8.230 nan 0.000 0.431 279 V N 1.292 121.315 119.914 0.183 0.000 2.487 279 V HA 0.277 4.397 4.120 -0.001 0.000 0.298 279 V C -0.533 175.637 176.094 0.127 0.000 1.028 279 V CA -0.794 61.602 62.300 0.160 0.000 0.860 279 V CB 1.859 33.732 31.823 0.083 0.000 0.991 279 V HN 0.831 nan 8.190 nan 0.000 0.427 280 D N 4.275 124.763 120.400 0.147 0.000 2.478 280 D HA 0.310 4.949 4.640 -0.001 0.000 0.263 280 D C 0.870 177.202 176.300 0.054 0.000 1.153 280 D CA -0.771 53.293 54.000 0.105 0.000 1.038 280 D CB 0.823 41.715 40.800 0.153 0.000 1.120 280 D HN 0.090 nan 8.370 nan 0.000 0.564 281 K N -0.234 120.188 120.400 0.037 0.000 2.152 281 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 281 K C 0.941 177.548 176.600 0.012 0.000 1.048 281 K CA 1.163 57.461 56.287 0.018 0.000 0.933 281 K CB -0.742 31.768 32.500 0.016 0.000 0.721 281 K HN 0.667 nan 8.250 nan 0.000 0.447 282 N N 0.726 119.437 118.700 0.018 0.000 2.313 282 N HA -0.001 4.738 4.740 -0.001 0.000 0.207 282 N C 0.272 175.779 175.510 -0.005 0.000 1.141 282 N CA -0.133 52.919 53.050 0.004 0.000 0.830 282 N CB 0.019 38.507 38.487 0.003 0.000 1.008 282 N HN -0.068 nan 8.380 nan 0.000 0.481 283 L N -0.913 120.313 121.223 0.006 0.000 4.496 283 L HA -0.233 4.107 4.340 -0.001 0.000 0.419 283 L C -0.478 176.397 176.870 0.008 0.000 1.139 283 L CA 0.600 55.448 54.840 0.013 0.000 0.975 283 L CB -2.047 40.012 42.059 0.000 0.000 2.099 283 L HN 0.332 nan 8.230 nan 0.000 0.818 284 D N -0.148 120.218 120.400 -0.056 0.000 2.372 284 D HA 0.489 5.128 4.640 -0.001 0.000 0.243 284 D C 0.048 176.174 176.300 -0.290 0.000 1.121 284 D CA 0.152 53.996 54.000 -0.260 0.000 0.898 284 D CB 0.463 41.101 40.800 -0.270 0.000 1.202 284 D HN 0.132 nan 8.370 nan 0.000 0.428 285 F N 0.847 120.475 119.950 -0.536 0.000 2.577 285 F HA 0.680 5.207 4.527 -0.001 0.000 0.318 285 F C -1.552 173.905 175.800 -0.572 0.000 1.065 285 F CA -1.172 56.584 58.000 -0.406 0.000 0.929 285 F CB 1.020 39.858 39.000 -0.271 0.000 1.237 285 F HN 0.137 nan 8.300 nan 0.000 0.468 286 Y N 2.117 122.685 120.300 0.447 0.000 2.433 286 Y HA 0.373 4.922 4.550 -0.002 0.000 0.337 286 Y C -0.706 175.472 175.900 0.464 0.000 1.026 286 Y CA -1.456 56.866 58.100 0.371 0.000 1.037 286 Y CB 1.692 40.255 38.460 0.172 0.000 1.245 286 Y HN 0.818 nan 8.280 nan 0.000 0.443 287 F N 5.394 125.566 119.950 0.370 0.000 2.578 287 F HA 0.217 4.743 4.527 -0.001 0.000 0.376 287 F C 0.837 176.632 175.800 -0.007 0.000 1.085 287 F CA 0.108 58.058 58.000 -0.083 0.000 1.260 287 F CB 0.618 39.569 39.000 -0.081 0.000 1.095 287 F HN 0.573 nan 8.300 nan 0.000 0.573 288 I N 0.858 120.913 120.570 -0.859 0.000 4.244 288 I HA 0.405 4.575 4.170 -0.001 0.000 0.318 288 I C -0.481 175.028 176.117 -1.013 0.000 1.282 288 I CA 0.034 60.941 61.300 -0.656 0.000 1.276 288 I CB 0.087 37.918 38.000 -0.282 0.000 1.183 288 I HN 0.676 nan 8.210 nan 0.000 0.431 292 T N -0.167 114.384 114.554 -0.004 0.000 3.783 292 T HA 0.487 4.836 4.350 -0.001 0.000 0.262 292 T C 0.040 174.862 174.700 0.204 0.000 1.381 292 T CA -0.304 61.886 62.100 0.151 0.000 1.155 292 T CB -0.724 68.282 68.868 0.229 0.000 1.256 292 T HN 0.701 nan 8.240 nan 0.000 0.807 293 R N -0.807 119.782 120.500 0.148 0.000 2.829 293 R HA 0.542 4.881 4.340 -0.001 0.000 0.284 293 R C -1.670 174.693 176.300 0.106 0.000 1.006 293 R CA -1.297 54.876 56.100 0.122 0.000 0.844 293 R CB 0.120 30.486 30.300 0.111 0.000 1.309 293 R HN 0.122 nan 8.270 nan 0.000 0.494 294 L N 1.007 122.289 121.223 0.097 0.000 2.483 294 L HA 0.223 4.562 4.340 -0.001 0.000 0.275 294 L C -0.395 176.608 176.870 0.221 0.000 1.220 294 L CA 0.881 55.803 54.840 0.137 0.000 0.833 294 L CB 0.608 42.730 42.059 0.105 0.000 1.102 294 L HN 0.611 nan 8.230 nan 0.000 0.490 295 Q N 1.496 121.390 119.800 0.156 0.000 2.359 295 Q HA 0.316 4.655 4.340 -0.001 0.000 0.275 295 Q C 0.899 176.814 176.000 -0.142 0.000 1.082 295 Q CA -0.930 54.859 55.803 -0.025 0.000 0.849 295 Q CB 1.920 30.657 28.738 -0.002 0.000 1.377 295 Q HN 0.547 nan 8.270 nan 0.000 0.452 296 V N 1.161 120.700 119.914 -0.625 0.000 2.324 296 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 296 V C 1.785 177.869 176.094 -0.017 0.000 1.060 296 V CA 2.307 64.300 62.300 -0.512 0.000 1.042 296 V CB -0.560 31.006 31.823 -0.428 0.000 0.650 296 V HN 0.838 nan 8.190 nan 0.000 0.450 297 E N 1.045 121.241 120.200 -0.007 0.000 2.463 297 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 297 E C 1.690 178.312 176.600 0.036 0.000 1.083 297 E CA 0.478 56.887 56.400 0.015 0.000 0.872 297 E CB -0.813 28.904 29.700 0.027 0.000 0.966 297 E HN 0.913 nan 8.360 nan 0.000 0.491 298 H N -0.111 119.000 119.070 0.068 0.000 2.457 298 H HA -0.078 4.478 4.556 -0.000 0.000 0.297 298 H C 1.334 176.714 175.328 0.087 0.000 1.092 298 H CA 1.292 57.395 56.048 0.092 0.000 1.309 298 H CB -0.922 28.917 29.762 0.129 0.000 1.382 298 H HN 0.188 nan 8.280 nan 0.000 0.535 299 C N 1.672 120.681 119.300 -0.484 0.000 2.419 299 C HA -0.092 4.367 4.460 -0.001 0.000 0.281 299 C C 3.205 178.161 174.990 -0.058 0.000 1.336 299 C CA 0.901 59.752 59.018 -0.279 0.000 1.770 299 C CB -1.019 26.562 27.740 -0.266 0.000 1.929 299 C HN 0.697 nan 8.230 nan 0.000 0.509 300 V N 0.223 120.126 119.914 -0.018 0.000 2.407 300 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 300 V C 2.146 178.279 176.094 0.064 0.000 1.055 300 V CA 2.697 65.022 62.300 0.041 0.000 1.049 300 V CB -1.006 30.843 31.823 0.044 0.000 0.662 300 V HN 0.492 nan 8.190 nan 0.000 0.455 301 S N -0.341 115.400 115.700 0.068 0.000 2.387 301 S HA -0.003 4.467 4.470 -0.001 0.000 0.226 301 S C 1.020 175.663 174.600 0.073 0.000 1.026 301 S CA 0.832 59.082 58.200 0.083 0.000 0.972 301 S CB -0.339 62.924 63.200 0.106 0.000 0.814 301 S HN 0.810 nan 8.310 nan 0.000 0.477 305 S N 0.643 116.358 115.700 0.024 0.000 2.502 305 S HA 0.504 4.974 4.470 -0.001 0.000 0.215 305 S C 1.905 176.483 174.600 -0.037 0.000 1.009 305 S CA 1.311 59.515 58.200 0.006 0.000 0.908 305 S CB 0.702 63.912 63.200 0.016 0.000 0.801 305 S HN 2.381 nan 8.310 nan 0.000 0.505 306 G N 1.441 110.197 108.800 -0.073 0.000 2.155 306 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.257 306 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.257 306 G C -0.044 174.823 174.900 -0.054 0.000 0.983 306 G CA 0.400 45.446 45.100 -0.090 0.000 0.676 306 G HN 0.507 nan 8.290 nan 0.000 0.528 307 I N 0.931 121.485 120.570 -0.028 0.000 2.392 307 I HA 0.328 4.497 4.170 -0.001 0.000 0.295 307 I C -0.240 175.883 176.117 0.009 0.000 0.985 307 I CA -1.307 59.987 61.300 -0.010 0.000 1.221 307 I CB 1.589 39.591 38.000 0.003 0.000 1.366 307 I HN 0.059 nan 8.210 nan 0.000 0.467 308 D N 6.488 126.890 120.400 0.003 0.000 2.393 308 D HA 0.220 4.859 4.640 -0.001 0.000 0.232 308 D C 1.150 177.471 176.300 0.034 0.000 1.192 308 D CA -0.151 53.860 54.000 0.018 0.000 0.882 308 D CB 0.746 41.539 40.800 -0.012 0.000 1.038 308 D HN 0.391 nan 8.370 nan 0.000 0.499 309 I N 3.742 124.359 120.570 0.080 0.000 2.315 309 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 309 I C 2.197 178.338 176.117 0.041 0.000 1.117 309 I CA 0.631 61.976 61.300 0.076 0.000 1.404 309 I CB 0.053 38.126 38.000 0.121 0.000 1.071 309 I HN 0.486 nan 8.210 nan 0.000 0.419 310 I N 0.460 121.034 120.570 0.007 0.000 2.315 310 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 310 I C 2.613 178.697 176.117 -0.054 0.000 1.117 310 I CA 1.249 62.520 61.300 -0.048 0.000 1.404 310 I CB -0.398 37.484 38.000 -0.196 0.000 1.071 310 I HN 0.309 nan 8.210 nan 0.000 0.419 311 E N 0.831 121.001 120.200 -0.050 0.000 2.058 311 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 311 E C 1.068 177.655 176.600 -0.021 0.000 0.997 311 E CA 0.954 57.324 56.400 -0.050 0.000 0.801 311 E CB 0.179 29.848 29.700 -0.053 0.000 0.746 311 E HN 0.370 nan 8.360 nan 0.000 0.450 315 K N 1.320 121.771 120.400 0.085 0.000 2.063 315 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 315 K C 1.870 178.627 176.600 0.261 0.000 1.048 315 K CA 1.626 58.023 56.287 0.184 0.000 0.928 315 K CB -0.003 32.514 32.500 0.028 0.000 0.713 315 K HN 0.138 nan 8.250 nan 0.000 0.442 316 V N 1.314 121.318 119.914 0.150 0.000 2.407 316 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 316 V C 2.260 178.391 176.094 0.062 0.000 1.055 316 V CA 2.005 64.374 62.300 0.115 0.000 1.049 316 V CB -0.545 31.325 31.823 0.079 0.000 0.662 316 V HN 0.364 nan 8.190 nan 0.000 0.455 317 A N -0.648 122.206 122.820 0.056 0.000 2.067 317 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 317 A C 2.016 179.611 177.584 0.019 0.000 1.158 317 A CA 1.378 53.429 52.037 0.022 0.000 0.661 317 A CB -0.342 18.670 19.000 0.020 0.000 0.801 317 A HN 0.650 nan 8.150 nan 0.000 0.452 318 E N -1.571 118.669 120.200 0.067 0.000 2.489 318 E HA 0.262 4.612 4.350 -0.001 0.000 0.193 318 E C 1.041 177.564 176.600 -0.129 0.000 1.057 318 E CA 0.262 56.676 56.400 0.023 0.000 0.866 318 E CB 0.012 29.818 29.700 0.176 0.000 0.916 318 E HN 0.704 nan 8.360 nan 0.000 0.500 319 G N 0.821 109.568 108.800 -0.089 0.000 2.141 319 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.231 319 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.231 319 G C -0.233 174.619 174.900 -0.079 0.000 0.984 319 G CA -0.258 44.743 45.100 -0.166 0.000 0.660 319 G HN 0.185 nan 8.290 nan 0.000 0.525 320 Y N 0.774 121.150 120.300 0.125 0.000 2.300 320 Y HA 0.585 5.135 4.550 -0.001 0.000 0.328 320 Y C 1.046 177.135 175.900 0.315 0.000 1.270 320 Y CA 0.191 58.412 58.100 0.201 0.000 1.352 320 Y CB 0.912 39.432 38.460 0.102 0.000 1.286 320 Y HN 0.431 nan 8.280 nan 0.000 0.536 321 A N 2.621 125.721 122.820 0.466 0.000 2.340 321 A HA 0.494 4.813 4.320 -0.001 0.000 0.268 321 A C -0.374 177.323 177.584 0.189 0.000 1.100 321 A CA -0.607 51.608 52.037 0.297 0.000 0.803 321 A CB 0.028 19.002 19.000 -0.044 0.000 1.043 321 A HN 0.782 nan 8.150 nan 0.000 0.488 322 L N 1.833 123.148 121.223 0.153 0.000 2.472 322 L HA 0.268 4.607 4.340 -0.001 0.000 0.260 322 L C -1.635 175.259 176.870 0.040 0.000 1.209 322 L CA -1.498 53.396 54.840 0.089 0.000 0.817 322 L CB 0.067 42.179 42.059 0.087 0.000 1.106 322 L HN 0.512 nan 8.230 nan 0.000 0.479 323 P HA 0.066 nan 4.420 nan 0.000 0.271 323 P C -0.864 176.429 177.300 -0.013 0.000 1.233 323 P CA -0.541 62.554 63.100 -0.008 0.000 0.789 323 P CB 0.428 32.116 31.700 -0.020 0.000 0.951 324 S N 0.203 115.890 115.700 -0.021 0.000 2.585 324 S HA 0.025 4.494 4.470 -0.001 0.000 0.273 324 S C 1.276 175.853 174.600 -0.039 0.000 1.339 324 S CA -0.240 57.946 58.200 -0.023 0.000 1.028 324 S CB 0.738 63.925 63.200 -0.022 0.000 0.906 324 S HN 0.414 nan 8.310 nan 0.000 0.528 325 Q N 0.683 120.456 119.800 -0.045 0.000 2.135 325 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 325 Q C 1.953 177.914 176.000 -0.064 0.000 0.981 325 Q CA 1.964 57.716 55.803 -0.085 0.000 0.856 325 Q CB -0.357 28.337 28.738 -0.073 0.000 0.902 325 Q HN 0.847 nan 8.270 nan 0.000 0.425 326 E N -0.512 119.670 120.200 -0.030 0.000 2.153 326 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 326 E C 1.723 178.311 176.600 -0.019 0.000 0.988 326 E CA 1.352 57.743 56.400 -0.015 0.000 0.811 326 E CB -0.116 29.579 29.700 -0.007 0.000 0.746 326 E HN 0.511 nan 8.360 nan 0.000 0.466 327 S N -0.383 115.301 115.700 -0.028 0.000 2.522 327 S HA 0.030 4.499 4.470 -0.001 0.000 0.227 327 S C 1.157 175.738 174.600 -0.032 0.000 0.986 327 S CA -0.119 58.065 58.200 -0.026 0.000 0.929 327 S CB -0.230 62.954 63.200 -0.028 0.000 0.769 327 S HN 0.108 nan 8.310 nan 0.000 0.529 328 I N 2.873 123.414 120.570 -0.048 0.000 2.337 328 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 328 I C -0.270 175.829 176.117 -0.030 0.000 1.046 328 I CA -0.404 60.862 61.300 -0.056 0.000 1.324 328 I CB 0.703 38.638 38.000 -0.109 0.000 1.409 328 I HN -0.026 nan 8.210 nan 0.000 0.494 329 K N 8.108 128.502 120.400 -0.009 0.000 2.235 329 K HA 0.557 4.876 4.320 -0.001 0.000 0.266 329 K C -0.769 175.856 176.600 0.041 0.000 0.980 329 K CA -0.580 55.719 56.287 0.020 0.000 0.849 329 K CB 2.131 34.641 32.500 0.017 0.000 1.098 329 K HN 0.523 nan 8.250 nan 0.000 0.445 330 L N 2.886 124.154 121.223 0.075 0.000 2.272 330 L HA 0.366 4.705 4.340 -0.001 0.000 0.289 330 L C -0.073 176.882 176.870 0.141 0.000 1.032 330 L CA -0.669 54.236 54.840 0.109 0.000 0.810 330 L CB 0.921 43.057 42.059 0.128 0.000 1.205 330 L HN 0.555 nan 8.230 nan 0.000 0.422 331 N N 1.735 120.559 118.700 0.206 0.000 2.235 331 N HA 0.714 5.454 4.740 -0.001 0.000 0.293 331 N C -0.075 175.741 175.510 0.511 0.000 1.083 331 N CA 0.742 53.967 53.050 0.293 0.000 0.801 331 N CB 2.103 40.757 38.487 0.278 0.000 1.559 331 N HN 0.763 nan 8.380 nan 0.000 0.472 332 G N 1.341 110.327 108.800 0.310 0.000 2.562 332 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.250 332 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.250 332 G C -1.097 173.778 174.900 -0.042 0.000 1.269 332 G CA 0.245 45.342 45.100 -0.004 0.000 0.919 332 G HN 1.032 nan 8.290 nan 0.000 0.574 333 H N -0.250 118.524 119.070 -0.494 0.000 2.966 333 H HA 0.613 5.169 4.556 -0.001 0.000 0.347 333 H C -0.078 175.114 175.328 -0.227 0.000 1.048 333 H CA 0.247 56.150 56.048 -0.242 0.000 1.295 333 H CB 1.576 31.206 29.762 -0.221 0.000 1.744 333 H HN 1.091 nan 8.280 nan 0.000 0.513 334 S N 5.270 120.884 115.700 -0.143 0.000 2.513 334 S HA 0.691 5.161 4.470 -0.001 0.000 0.299 334 S C -0.792 173.853 174.600 0.075 0.000 1.087 334 S CA -0.835 57.412 58.200 0.079 0.000 1.012 334 S CB 1.336 64.653 63.200 0.196 0.000 1.044 334 S HN 0.505 nan 8.310 nan 0.000 0.485 335 I N 1.585 122.243 120.570 0.147 0.000 2.608 335 I HA 0.513 4.682 4.170 -0.001 0.000 0.295 335 I C -0.340 175.836 176.117 0.098 0.000 1.049 335 I CA -0.540 60.854 61.300 0.158 0.000 1.063 335 I CB 2.198 40.324 38.000 0.210 0.000 1.248 335 I HN 0.820 nan 8.210 nan 0.000 0.424 336 E N 5.053 125.299 120.200 0.077 0.000 2.222 336 E HA 0.518 4.867 4.350 -0.001 0.000 0.267 336 E C -1.787 174.804 176.600 -0.015 0.000 0.884 336 E CA -0.519 55.898 56.400 0.028 0.000 0.764 336 E CB 1.934 31.650 29.700 0.027 0.000 1.169 336 E HN 0.646 nan 8.360 nan 0.000 0.413 337 C N 4.268 123.494 119.300 -0.125 0.000 2.322 337 C HA 0.474 4.933 4.460 -0.001 0.000 0.324 337 C C -0.072 174.756 174.990 -0.270 0.000 1.284 337 C CA -0.746 58.040 59.018 -0.387 0.000 1.606 337 C CB 0.402 27.667 27.740 -0.793 0.000 2.251 337 C HN 0.704 nan 8.230 nan 0.000 0.502 338 R N 3.346 123.804 120.500 -0.070 0.000 2.242 338 R HA 0.374 4.713 4.340 -0.001 0.000 0.334 338 R C -0.492 175.924 176.300 0.192 0.000 1.071 338 R CA -0.195 55.960 56.100 0.091 0.000 0.922 338 R CB 0.370 30.761 30.300 0.151 0.000 1.023 338 R HN 0.558 nan 8.270 nan 0.000 0.458 339 I N 3.830 124.480 120.570 0.134 0.000 2.312 339 I HA 0.131 4.300 4.170 -0.001 0.000 0.291 339 I C 0.912 177.136 176.117 0.178 0.000 1.031 339 I CA -0.107 61.302 61.300 0.181 0.000 1.293 339 I CB 0.754 38.837 38.000 0.138 0.000 1.403 339 I HN 0.599 nan 8.210 nan 0.000 0.484 340 T N 1.972 116.632 114.554 0.176 0.000 2.924 340 T HA 0.717 5.067 4.350 -0.001 0.000 0.291 340 T C 0.072 174.831 174.700 0.098 0.000 1.045 340 T CA -0.967 61.217 62.100 0.142 0.000 1.015 340 T CB 2.173 71.129 68.868 0.146 0.000 1.103 340 T HN 0.585 nan 8.240 nan 0.000 0.496 341 A N 1.764 124.636 122.820 0.087 0.000 3.037 341 A HA 0.526 4.845 4.320 -0.001 0.000 0.272 341 A C 0.128 177.729 177.584 0.029 0.000 1.723 341 A CA -0.361 51.708 52.037 0.053 0.000 1.413 341 A CB -0.957 18.075 19.000 0.052 0.000 1.112 341 A HN 0.799 nan 8.150 nan 0.000 0.606 342 E N 0.179 120.377 120.200 -0.003 0.000 2.383 342 E HA 0.233 4.582 4.350 -0.001 0.000 0.275 342 E C -1.485 175.031 176.600 -0.141 0.000 0.918 342 E CA -0.908 55.465 56.400 -0.045 0.000 0.764 342 E CB 1.580 31.275 29.700 -0.009 0.000 1.252 342 E HN 0.550 nan 8.360 nan 0.000 0.449 343 D N 0.234 120.540 120.400 -0.156 0.000 2.455 343 D HA -0.034 4.605 4.640 -0.001 0.000 0.241 343 D C 0.915 176.955 176.300 -0.433 0.000 1.138 343 D CA 0.391 54.270 54.000 -0.202 0.000 0.877 343 D CB 0.783 41.504 40.800 -0.132 0.000 1.187 343 D HN 0.384 nan 8.370 nan 0.000 0.451 344 S N 2.581 118.068 115.700 -0.356 0.000 2.561 344 S HA -0.031 4.438 4.470 -0.001 0.000 0.225 344 S C 1.159 175.513 174.600 -0.410 0.000 0.977 344 S CA 0.479 58.402 58.200 -0.462 0.000 0.926 344 S CB 0.094 63.197 63.200 -0.162 0.000 0.769 344 S HN 0.487 nan 8.310 nan 0.000 0.533 345 K N 0.749 120.987 120.400 -0.269 0.000 2.286 345 K HA 0.091 4.410 4.320 -0.001 0.000 0.203 345 K C 2.304 178.899 176.600 -0.008 0.000 1.078 345 K CA 1.122 57.360 56.287 -0.082 0.000 0.957 345 K CB -0.143 32.344 32.500 -0.022 0.000 1.018 345 K HN 0.521 nan 8.250 nan 0.000 0.484 346 T N -1.759 112.765 114.554 -0.051 0.000 3.054 346 T HA 0.046 4.395 4.350 -0.001 0.000 0.259 346 T C 0.667 175.464 174.700 0.162 0.000 1.092 346 T CA 0.024 62.157 62.100 0.054 0.000 1.121 346 T CB -0.313 68.563 68.868 0.014 0.000 0.912 346 T HN 0.176 nan 8.240 nan 0.000 0.489 347 F N 0.282 120.187 119.950 -0.075 0.000 3.034 347 F HA -0.158 4.368 4.527 -0.001 0.000 0.286 347 F C 0.184 175.949 175.800 -0.059 0.000 0.804 347 F CA -0.137 57.808 58.000 -0.092 0.000 1.161 347 F CB -2.177 36.740 39.000 -0.138 0.000 1.317 347 F HN 0.258 nan 8.300 nan 0.000 0.453 348 L N 1.468 122.722 121.223 0.051 0.000 2.380 348 L HA 0.322 4.661 4.340 -0.001 0.000 0.273 348 L C -1.717 175.161 176.870 0.013 0.000 1.138 348 L CA -1.899 52.960 54.840 0.032 0.000 0.832 348 L CB 0.254 42.321 42.059 0.013 0.000 1.124 348 L HN -0.313 nan 8.230 nan 0.000 0.454 349 P HA -0.040 nan 4.420 nan 0.000 0.267 349 P C -0.508 176.796 177.300 0.006 0.000 1.200 349 P CA 0.023 63.135 63.100 0.020 0.000 0.772 349 P CB 0.696 32.410 31.700 0.023 0.000 0.855 350 S N 2.605 118.308 115.700 0.005 0.000 2.060 350 S HA 0.364 4.833 4.470 -0.001 0.000 0.156 350 S C -2.541 172.056 174.600 -0.004 0.000 1.690 350 S CA -1.742 56.455 58.200 -0.004 0.000 1.238 350 S CB -0.257 62.937 63.200 -0.011 0.000 1.150 350 S HN 0.207 nan 8.310 nan 0.000 0.437 351 P HA 0.598 nan 4.420 nan 0.000 0.272 351 P C 0.410 177.689 177.300 -0.035 0.000 1.230 351 P CA 0.339 63.429 63.100 -0.017 0.000 0.788 351 P CB 1.035 32.729 31.700 -0.010 0.000 0.949 352 G N -0.031 108.731 108.800 -0.063 0.000 2.356 352 G HA2 0.113 4.072 3.960 -0.001 0.000 0.288 352 G HA3 0.113 4.072 3.960 -0.001 0.000 0.288 352 G C -1.696 173.138 174.900 -0.111 0.000 1.302 352 G CA -0.795 44.261 45.100 -0.073 0.000 0.887 352 G HN 0.628 nan 8.290 nan 0.000 0.521 353 K N 0.206 120.548 120.400 -0.097 0.000 2.234 353 K HA 0.541 4.861 4.320 -0.001 0.000 0.282 353 K C 0.081 176.635 176.600 -0.077 0.000 1.039 353 K CA -0.608 55.611 56.287 -0.114 0.000 0.928 353 K CB 0.505 32.954 32.500 -0.084 0.000 1.039 353 K HN 0.353 nan 8.250 nan 0.000 0.470 354 I N 4.777 125.291 120.570 -0.093 0.000 2.421 354 I HA -0.044 4.126 4.170 -0.001 0.000 0.291 354 I C 1.491 177.608 176.117 0.001 0.000 1.089 354 I CA 0.014 61.295 61.300 -0.031 0.000 1.354 354 I CB 1.057 39.033 38.000 -0.041 0.000 1.413 354 I HN 0.793 nan 8.210 nan 0.000 0.513 355 T N 1.934 116.502 114.554 0.023 0.000 3.044 355 T HA 0.117 4.466 4.350 -0.001 0.000 0.250 355 T C 0.541 175.275 174.700 0.058 0.000 1.081 355 T CA -0.008 62.111 62.100 0.032 0.000 1.040 355 T CB 0.234 69.113 68.868 0.019 0.000 0.962 355 T HN 0.502 nan 8.240 nan 0.000 0.506 356 K N -0.124 120.324 120.400 0.080 0.000 2.513 356 K HA 0.460 4.779 4.320 -0.001 0.000 0.251 356 K C -2.445 174.260 176.600 0.175 0.000 0.939 356 K CA -0.976 55.371 56.287 0.100 0.000 0.793 356 K CB 2.063 34.597 32.500 0.057 0.000 1.241 356 K HN 0.181 nan 8.250 nan 0.000 0.431 357 Y N 5.513 125.832 120.300 0.030 0.000 2.317 357 Y HA 0.448 4.999 4.550 0.002 0.000 0.325 357 Y C -1.669 174.255 175.900 0.040 0.000 1.066 357 Y CA -0.659 57.462 58.100 0.034 0.000 1.203 357 Y CB 0.912 39.396 38.460 0.040 0.000 1.127 357 Y HN 0.476 nan 8.280 nan 0.000 0.451 358 I N 9.476 129.803 120.570 -0.405 0.000 2.448 358 I HA 0.375 4.544 4.170 -0.001 0.000 0.281 358 I C -2.481 173.356 176.117 -0.466 0.000 1.027 358 I CA -2.017 59.089 61.300 -0.323 0.000 1.111 358 I CB 1.833 39.751 38.000 -0.136 0.000 1.236 358 I HN 0.385 nan 8.210 nan 0.000 0.452 359 P HA 0.345 nan 4.420 nan 0.000 0.276 359 P C -2.628 174.585 177.300 -0.144 0.000 1.244 359 P CA -1.573 61.321 63.100 -0.344 0.000 0.801 359 P CB 0.170 31.762 31.700 -0.180 0.000 1.006 360 P HA 0.465 nan 4.420 nan 0.000 0.276 360 P C -0.926 176.367 177.300 -0.013 0.000 1.261 360 P CA -0.194 62.882 63.100 -0.040 0.000 0.800 360 P CB 0.915 32.601 31.700 -0.023 0.000 1.066 361 A N -0.693 122.126 122.820 -0.002 0.000 2.593 361 A HA 0.885 5.204 4.320 -0.001 0.000 0.304 361 A C -0.236 177.358 177.584 0.017 0.000 1.233 361 A CA -0.230 51.814 52.037 0.011 0.000 0.661 361 A CB 0.941 19.947 19.000 0.009 0.000 1.338 361 A HN 0.959 nan 8.150 nan 0.000 0.495 362 G N -1.000 107.812 108.800 0.021 0.000 2.462 362 G HA2 0.342 4.302 3.960 -0.001 0.000 0.685 362 G HA3 0.342 4.302 3.960 -0.001 0.000 0.685 362 G C -0.343 174.579 174.900 0.037 0.000 1.295 362 G CA -0.129 44.987 45.100 0.026 0.000 0.941 362 G HN 1.272 nan 8.290 nan 0.000 0.554 363 R N 0.745 121.271 120.500 0.044 0.000 2.480 363 R HA 0.223 4.562 4.340 -0.001 0.000 0.303 363 R C 0.856 177.210 176.300 0.090 0.000 0.985 363 R CA 0.824 56.960 56.100 0.059 0.000 1.051 363 R CB -0.307 30.032 30.300 0.065 0.000 0.935 363 R HN 0.757 nan 8.270 nan 0.000 0.410 364 N N 1.588 120.343 118.700 0.093 0.000 2.725 364 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 364 N C -1.433 174.158 175.510 0.135 0.000 1.103 364 N CA 1.103 54.238 53.050 0.141 0.000 0.707 364 N CB -0.961 37.701 38.487 0.291 0.000 1.043 364 N HN 0.267 nan 8.380 nan 0.000 0.553 365 V N 0.316 120.281 119.914 0.084 0.000 2.448 365 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 365 V C 0.658 176.784 176.094 0.054 0.000 1.025 365 V CA -0.612 61.730 62.300 0.069 0.000 0.859 365 V CB 2.520 34.373 31.823 0.050 0.000 0.988 365 V HN 0.231 nan 8.190 nan 0.000 0.431 369 S N 1.309 117.132 115.700 0.204 0.000 2.533 369 S HA 0.363 4.833 4.470 -0.001 0.000 0.271 369 S C -0.014 174.741 174.600 0.259 0.000 1.143 369 S CA -0.581 57.769 58.200 0.250 0.000 0.891 369 S CB 0.631 63.964 63.200 0.222 0.000 1.105 369 S HN 0.546 nan 8.310 nan 0.000 0.468 370 H N 0.980 120.080 119.070 0.050 0.000 2.549 370 H HA 0.381 4.936 4.556 -0.001 0.000 0.279 370 H C 0.466 175.666 175.328 -0.213 0.000 1.018 370 H CA -0.359 55.688 56.048 -0.003 0.000 1.175 370 H CB -1.368 28.440 29.762 0.076 0.000 1.485 370 H HN 0.356 nan 8.280 nan 0.000 0.543 371 C N 2.171 121.138 119.300 -0.556 0.000 2.520 371 C HA 0.507 4.966 4.460 -0.001 0.000 0.376 371 C C -0.037 174.543 174.990 -0.683 0.000 1.268 371 C CA -0.124 58.397 59.018 -0.828 0.000 2.414 371 C CB -0.414 26.863 27.740 -0.772 0.000 2.521 371 C HN 0.709 nan 8.230 nan 0.000 0.618 372 Y N -1.677 118.224 120.300 -0.665 0.000 2.689 372 Y HA 0.429 4.977 4.550 -0.002 0.000 0.333 372 Y C -0.627 175.179 175.900 -0.156 0.000 1.208 372 Y CA -1.214 56.658 58.100 -0.380 0.000 1.055 372 Y CB 0.186 38.534 38.460 -0.187 0.000 1.304 372 Y HN 0.463 nan 8.280 nan 0.000 0.455 373 Q N 2.016 121.950 119.800 0.223 0.000 2.283 373 Q HA 0.018 4.358 4.340 -0.001 0.000 0.301 373 Q C -0.408 175.685 176.000 0.156 0.000 1.063 373 Q CA 2.207 58.123 55.803 0.188 0.000 0.952 373 Q CB 0.145 29.009 28.738 0.210 0.000 1.166 373 Q HN 0.955 nan 8.270 nan 0.000 0.381 374 D N 1.172 121.598 120.400 0.043 0.000 2.748 374 D HA -0.261 4.379 4.640 -0.001 0.000 0.189 374 D C -0.338 175.915 176.300 -0.079 0.000 0.982 374 D CA 0.874 54.891 54.000 0.028 0.000 1.017 374 D CB -1.544 39.328 40.800 0.119 0.000 1.076 374 D HN 0.630 nan 8.370 nan 0.000 0.446 375 Y N 1.949 121.936 120.300 -0.521 0.000 2.425 375 Y HA 0.356 4.905 4.550 -0.002 0.000 0.331 375 Y C 0.267 175.949 175.900 -0.362 0.000 1.157 375 Y CA -0.089 57.579 58.100 -0.719 0.000 1.372 375 Y CB 0.799 38.422 38.460 -1.394 0.000 1.253 375 Y HN -0.219 nan 8.280 nan 0.000 0.536 376 S N 5.080 120.259 115.700 -0.868 0.000 2.452 376 S HA 0.381 4.850 4.470 -0.001 0.000 0.284 376 S C -0.882 173.175 174.600 -0.905 0.000 1.171 376 S CA -0.800 56.999 58.200 -0.668 0.000 1.064 376 S CB 0.637 63.605 63.200 -0.386 0.000 0.967 376 S HN 0.498 nan 8.310 nan 0.000 0.484 377 V N 7.070 126.694 119.914 -0.483 0.000 2.334 377 V HA 0.306 4.425 4.120 -0.001 0.000 0.267 377 V C -2.374 173.654 176.094 -0.109 0.000 1.040 377 V CA -1.773 60.374 62.300 -0.255 0.000 0.866 377 V CB 0.545 32.319 31.823 -0.081 0.000 1.019 377 V HN 0.605 nan 8.190 nan 0.000 0.468 378 P HA 0.371 nan 4.420 nan 0.000 0.296 378 P C 0.373 177.730 177.300 0.096 0.000 1.306 378 P CA -0.555 62.558 63.100 0.021 0.000 0.818 378 P CB 1.710 33.428 31.700 0.031 0.000 0.969 379 A N 2.530 125.394 122.820 0.073 0.000 2.259 379 A HA -0.195 4.124 4.320 -0.001 0.000 0.212 379 A C 1.626 179.255 177.584 0.075 0.000 1.178 379 A CA 0.913 52.995 52.037 0.075 0.000 0.734 379 A CB -1.565 17.460 19.000 0.042 0.000 0.774 379 A HN 0.574 nan 8.150 nan 0.000 0.481 380 Y N -0.566 119.695 120.300 -0.064 0.000 2.030 380 Y HA -0.309 4.240 4.550 -0.002 0.000 0.274 380 Y C 2.053 177.837 175.900 -0.192 0.000 1.153 380 Y CA 2.572 60.553 58.100 -0.198 0.000 1.115 380 Y CB -0.441 37.790 38.460 -0.382 0.000 0.969 380 Y HN 0.430 nan 8.280 nan 0.000 0.488 381 Y N -0.156 120.268 120.300 0.208 0.000 2.231 381 Y HA 0.097 4.646 4.550 -0.002 0.000 0.294 381 Y C 0.449 176.389 175.900 0.067 0.000 1.120 381 Y CA 0.945 59.128 58.100 0.138 0.000 1.141 381 Y CB -0.150 38.468 38.460 0.263 0.000 1.022 381 Y HN 0.308 nan 8.280 nan 0.000 0.523 382 D N -3.385 117.168 120.400 0.255 0.000 2.725 382 D HA 0.312 4.951 4.640 -0.001 0.000 0.292 382 D C -0.964 175.434 176.300 0.163 0.000 1.288 382 D CA -0.748 53.348 54.000 0.159 0.000 0.784 382 D CB 0.773 41.664 40.800 0.152 0.000 1.308 382 D HN -0.195 nan 8.370 nan 0.000 0.429 386 G N 1.612 110.530 108.800 0.197 0.000 2.547 386 G HA2 0.500 4.460 3.960 -0.001 0.000 0.291 386 G HA3 0.500 4.460 3.960 -0.001 0.000 0.291 386 G C -1.962 173.025 174.900 0.144 0.000 1.471 386 G CA -0.639 44.577 45.100 0.193 0.000 0.798 386 G HN -0.089 nan 8.290 nan 0.000 0.504 387 K N 0.374 120.847 120.400 0.122 0.000 2.265 387 K HA 0.489 4.808 4.320 -0.001 0.000 0.267 387 K C -0.964 175.666 176.600 0.050 0.000 0.994 387 K CA -0.753 55.577 56.287 0.072 0.000 0.860 387 K CB 2.368 34.905 32.500 0.062 0.000 1.099 387 K HN 0.267 nan 8.250 nan 0.000 0.448 388 L N 4.619 125.850 121.223 0.012 0.000 2.257 388 L HA 0.310 4.650 4.340 -0.001 0.000 0.290 388 L C -1.120 175.752 176.870 0.003 0.000 1.044 388 L CA -0.398 54.446 54.840 0.008 0.000 0.810 388 L CB 1.220 43.268 42.059 -0.018 0.000 1.193 388 L HN 0.335 nan 8.230 nan 0.000 0.425 389 V N 5.909 125.839 119.914 0.028 0.000 2.540 389 V HA 0.746 4.865 4.120 -0.001 0.000 0.302 389 V C -0.204 175.935 176.094 0.073 0.000 1.035 389 V CA -0.600 61.726 62.300 0.044 0.000 0.873 389 V CB 1.714 33.559 31.823 0.037 0.000 0.992 389 V HN 0.659 nan 8.190 nan 0.000 0.428 390 V N 1.046 121.020 119.914 0.100 0.000 3.074 390 V HA 0.867 4.986 4.120 -0.001 0.000 0.314 390 V C -1.514 174.715 176.094 0.225 0.000 1.117 390 V CA -0.845 61.539 62.300 0.140 0.000 1.014 390 V CB 2.238 34.120 31.823 0.099 0.000 1.057 390 V HN 0.996 nan 8.190 nan 0.000 0.438 391 W N 2.022 123.349 121.300 0.044 0.000 3.022 391 W HA 0.881 5.540 4.660 -0.002 0.000 0.335 391 W C -0.568 175.986 176.519 0.057 0.000 1.133 391 W CA 0.223 57.601 57.345 0.054 0.000 1.219 391 W CB 1.971 31.452 29.460 0.035 0.000 1.409 391 W HN 1.140 nan 8.180 nan 0.000 0.507 392 A N 3.240 125.570 122.820 -0.816 0.000 2.568 392 A HA 0.495 4.815 4.320 -0.001 0.000 0.291 392 A C -0.125 176.638 177.584 -1.368 0.000 1.159 392 A CA -0.502 51.033 52.037 -0.837 0.000 0.679 392 A CB 1.445 20.256 19.000 -0.316 0.000 1.285 392 A HN 0.600 nan 8.150 nan 0.000 0.428 393 E N 0.223 119.972 120.200 -0.752 0.000 2.274 393 E HA 0.099 4.449 4.350 -0.001 0.000 0.194 393 E C -0.144 176.267 176.600 -0.315 0.000 0.996 393 E CA 1.677 57.778 56.400 -0.498 0.000 0.840 393 E CB 0.015 29.606 29.700 -0.181 0.000 0.772 393 E HN 0.717 nan 8.360 nan 0.000 0.491 394 D N -2.822 117.409 120.400 -0.283 0.000 2.677 394 D HA 0.164 4.803 4.640 -0.001 0.000 0.298 394 D C 0.423 176.559 176.300 -0.273 0.000 1.250 394 D CA -0.829 53.049 54.000 -0.202 0.000 0.888 394 D CB 0.403 41.114 40.800 -0.148 0.000 1.397 394 D HN -0.154 nan 8.370 nan 0.000 0.461 395 R N -0.132 120.123 120.500 -0.409 0.000 2.075 395 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 395 R C 1.253 177.344 176.300 -0.349 0.000 1.126 395 R CA 1.648 57.324 56.100 -0.708 0.000 0.963 395 R CB -0.385 29.393 30.300 -0.871 0.000 0.858 395 R HN 0.549 nan 8.270 nan 0.000 0.435 396 N N -0.043 118.517 118.700 -0.233 0.000 2.166 396 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 396 N C 1.502 176.947 175.510 -0.108 0.000 1.019 396 N CA 1.309 54.275 53.050 -0.141 0.000 0.856 396 N CB 0.073 38.496 38.487 -0.108 0.000 0.993 396 N HN 0.202 nan 8.380 nan 0.000 0.426 397 K N 0.650 120.975 120.400 -0.125 0.000 2.097 397 K HA -0.026 4.293 4.320 -0.001 0.000 0.205 397 K C 2.111 178.656 176.600 -0.091 0.000 1.050 397 K CA 1.036 57.262 56.287 -0.102 0.000 0.938 397 K CB -0.052 32.374 32.500 -0.123 0.000 0.718 397 K HN 0.153 nan 8.250 nan 0.000 0.442 398 A N 1.405 124.153 122.820 -0.120 0.000 1.902 398 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 398 A C 2.094 179.679 177.584 0.002 0.000 1.181 398 A CA 1.236 53.241 52.037 -0.054 0.000 0.623 398 A CB -0.537 18.457 19.000 -0.009 0.000 0.818 398 A HN 0.168 nan 8.150 nan 0.000 0.443 399 I N -0.325 120.242 120.570 -0.004 0.000 2.226 399 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 399 I C 2.949 179.077 176.117 0.019 0.000 1.100 399 I CA 1.030 62.360 61.300 0.049 0.000 1.374 399 I CB -0.286 37.757 38.000 0.071 0.000 1.057 399 I HN 0.368 nan 8.210 nan 0.000 0.413 400 A N 0.524 123.341 122.820 -0.005 0.000 1.930 400 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 400 A C 1.681 179.264 177.584 -0.001 0.000 1.175 400 A CA 0.934 52.967 52.037 -0.007 0.000 0.627 400 A CB -0.349 18.641 19.000 -0.017 0.000 0.815 400 A HN 0.323 nan 8.150 nan 0.000 0.443 404 V N 2.273 122.185 119.914 -0.003 0.000 2.343 404 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 404 V C 2.368 178.460 176.094 -0.003 0.000 1.051 404 V CA 2.566 64.864 62.300 -0.003 0.000 1.036 404 V CB -0.566 31.258 31.823 0.002 0.000 0.654 404 V HN 0.483 nan 8.190 nan 0.000 0.451 405 A N -0.380 122.440 122.820 0.000 0.000 1.898 405 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 405 A C 2.213 179.792 177.584 -0.009 0.000 1.181 405 A CA 1.665 53.701 52.037 -0.002 0.000 0.620 405 A CB -0.517 18.487 19.000 0.007 0.000 0.819 405 A HN 0.487 nan 8.150 nan 0.000 0.442 406 L N -0.498 120.720 121.223 -0.008 0.000 2.046 406 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 406 L C 2.162 179.029 176.870 -0.005 0.000 1.077 406 L CA 1.499 56.336 54.840 -0.004 0.000 0.747 406 L CB -0.624 41.436 42.059 0.002 0.000 0.896 406 L HN 0.297 nan 8.230 nan 0.000 0.432 407 D N 0.078 120.473 120.400 -0.008 0.000 2.149 407 D HA -0.191 4.448 4.640 -0.001 0.000 0.198 407 D C 2.019 178.309 176.300 -0.016 0.000 0.990 407 D CA 1.249 55.242 54.000 -0.010 0.000 0.839 407 D CB -0.004 40.790 40.800 -0.010 0.000 0.948 407 D HN 0.442 nan 8.370 nan 0.000 0.460 408 E N -0.331 119.857 120.200 -0.020 0.000 2.435 408 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 408 E C 0.525 177.094 176.600 -0.052 0.000 1.029 408 E CA -0.332 56.050 56.400 -0.030 0.000 0.865 408 E CB 0.254 29.939 29.700 -0.025 0.000 0.833 408 E HN 0.096 nan 8.360 nan 0.000 0.510 409 L N 2.121 123.314 121.223 -0.050 0.000 2.456 409 L HA 0.110 4.449 4.340 -0.001 0.000 0.277 409 L C -0.853 175.975 176.870 -0.071 0.000 1.124 409 L CA 0.480 55.272 54.840 -0.080 0.000 0.880 409 L CB 0.159 42.192 42.059 -0.044 0.000 1.192 409 L HN -0.065 nan 8.230 nan 0.000 0.463 410 L N 7.416 128.573 121.223 -0.110 0.000 2.294 410 L HA 0.531 4.870 4.340 -0.001 0.000 0.283 410 L C -0.537 176.302 176.870 -0.052 0.000 1.015 410 L CA -0.288 54.514 54.840 -0.064 0.000 0.831 410 L CB 1.156 43.183 42.059 -0.054 0.000 1.217 410 L HN 0.570 nan 8.230 nan 0.000 0.420 411 I N 2.035 122.612 120.570 0.012 0.000 2.498 411 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 411 I C -0.344 175.808 176.117 0.059 0.000 1.032 411 I CA -0.051 61.297 61.300 0.080 0.000 1.073 411 I CB 2.334 40.412 38.000 0.131 0.000 1.251 411 I HN 0.516 nan 8.210 nan 0.000 0.426 412 S N 2.621 118.359 115.700 0.064 0.000 2.599 412 S HA 0.821 5.290 4.470 -0.001 0.000 0.294 412 S C 0.587 175.207 174.600 0.033 0.000 1.094 412 S CA 0.144 58.367 58.200 0.038 0.000 0.931 412 S CB 1.975 65.193 63.200 0.029 0.000 1.093 412 S HN 1.078 nan 8.310 nan 0.000 0.488 413 G N 0.679 109.488 108.800 0.016 0.000 2.284 413 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.216 413 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.216 413 G C -0.068 174.829 174.900 -0.004 0.000 1.009 413 G CA 0.113 45.214 45.100 0.003 0.000 0.625 413 G HN 1.096 nan 8.290 nan 0.000 0.501 414 I N -2.319 118.253 120.570 0.004 0.000 2.969 414 I HA 0.746 4.915 4.170 -0.001 0.000 0.307 414 I C -0.340 175.780 176.117 0.005 0.000 1.149 414 I CA -1.534 59.766 61.300 -0.001 0.000 1.008 414 I CB 1.762 39.761 38.000 -0.002 0.000 1.232 414 I HN -0.076 nan 8.210 nan 0.000 0.435 415 K N 1.964 122.361 120.400 -0.005 0.000 2.237 415 K HA 0.495 4.815 4.320 -0.001 0.000 0.270 415 K C -0.040 176.557 176.600 -0.005 0.000 1.015 415 K CA -0.236 56.043 56.287 -0.013 0.000 0.949 415 K CB 1.260 33.739 32.500 -0.034 0.000 0.976 415 K HN 0.863 nan 8.250 nan 0.000 0.472 416 T N -2.865 111.687 114.554 -0.004 0.000 2.838 416 T HA 0.186 4.536 4.350 -0.001 0.000 0.292 416 T C 0.763 175.454 174.700 -0.015 0.000 1.113 416 T CA -0.807 61.301 62.100 0.014 0.000 1.008 416 T CB 1.434 70.339 68.868 0.062 0.000 1.259 416 T HN 0.581 nan 8.240 nan 0.000 0.520 417 T N -1.615 112.949 114.554 0.017 0.000 3.219 417 T HA 0.161 4.511 4.350 -0.001 0.000 0.249 417 T C 1.499 176.300 174.700 0.169 0.000 1.099 417 T CA 0.169 62.269 62.100 -0.001 0.000 0.988 417 T CB -0.345 68.516 68.868 -0.013 0.000 0.999 417 T HN 0.783 nan 8.240 nan 0.000 0.550 418 K N 1.645 122.138 120.400 0.155 0.000 2.059 418 K HA -0.252 4.067 4.320 -0.001 0.000 0.212 418 K C 1.326 177.990 176.600 0.107 0.000 1.050 418 K CA 2.254 58.634 56.287 0.155 0.000 0.927 418 K CB -0.317 32.232 32.500 0.081 0.000 0.714 418 K HN 0.219 nan 8.250 nan 0.000 0.447 419 D N -0.189 120.239 120.400 0.047 0.000 2.178 419 D HA -0.135 4.504 4.640 -0.001 0.000 0.202 419 D C 1.600 177.893 176.300 -0.012 0.000 0.974 419 D CA 0.762 54.767 54.000 0.008 0.000 0.841 419 D CB -0.274 40.521 40.800 -0.008 0.000 0.953 419 D HN 0.286 nan 8.370 nan 0.000 0.478 420 F N 1.583 121.446 119.950 -0.144 0.000 2.102 420 F HA -0.231 4.297 4.527 0.001 0.000 0.298 420 F C 2.336 178.016 175.800 -0.200 0.000 1.105 420 F CA 1.641 59.524 58.000 -0.195 0.000 1.239 420 F CB -0.244 38.577 39.000 -0.298 0.000 0.991 420 F HN 0.046 nan 8.300 nan 0.000 0.474 421 H N 0.337 119.334 119.070 -0.121 0.000 2.389 421 H HA -0.066 4.489 4.556 -0.002 0.000 0.299 421 H C 2.520 177.668 175.328 -0.301 0.000 1.081 421 H CA 1.785 57.672 56.048 -0.267 0.000 1.345 421 H CB -0.612 29.129 29.762 -0.036 0.000 1.393 421 H HN 0.351 nan 8.280 nan 0.000 0.520 422 L N 1.098 122.279 121.223 -0.071 0.000 2.083 422 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 422 L C 1.610 178.385 176.870 -0.159 0.000 1.083 422 L CA 0.612 55.397 54.840 -0.092 0.000 0.752 422 L CB -0.218 41.813 42.059 -0.046 0.000 0.899 422 L HN 0.208 nan 8.230 nan 0.000 0.433 427 N N 3.277 121.959 118.700 -0.030 0.000 2.420 427 N HA 0.100 4.839 4.740 -0.001 0.000 0.262 427 N C -1.840 173.693 175.510 0.040 0.000 1.144 427 N CA -1.512 51.534 53.050 -0.007 0.000 0.952 427 N CB 1.529 39.983 38.487 -0.055 0.000 1.081 427 N HN -0.217 nan 8.380 nan 0.000 0.480 428 P HA -0.106 nan 4.420 nan 0.000 0.217 428 P C 0.455 177.776 177.300 0.036 0.000 1.148 428 P CA 1.097 64.218 63.100 0.035 0.000 0.828 428 P CB 0.390 32.112 31.700 0.036 0.000 0.783 429 D N -1.719 118.703 120.400 0.037 0.000 2.144 429 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 429 D C 1.677 177.984 176.300 0.011 0.000 0.984 429 D CA 0.930 54.940 54.000 0.017 0.000 0.834 429 D CB -0.739 40.050 40.800 -0.019 0.000 0.955 429 D HN 0.168 nan 8.370 nan 0.000 0.465 430 F N 1.293 121.125 119.950 -0.197 0.000 2.128 430 F HA -0.025 4.500 4.527 -0.003 0.000 0.295 430 F C 2.188 177.965 175.800 -0.038 0.000 1.100 430 F CA 0.780 58.645 58.000 -0.225 0.000 1.260 430 F CB -0.288 38.508 39.000 -0.340 0.000 1.009 430 F HN -0.190 nan 8.300 nan 0.000 0.476 431 I N 0.754 121.329 120.570 0.008 0.000 2.194 431 I HA -0.371 3.798 4.170 -0.001 0.000 0.246 431 I C 1.443 177.490 176.117 -0.117 0.000 1.093 431 I CA 1.526 62.785 61.300 -0.068 0.000 1.355 431 I CB -0.584 37.420 38.000 0.008 0.000 1.046 431 I HN 0.192 nan 8.210 nan 0.000 0.413 432 N N 0.861 119.522 118.700 -0.064 0.000 2.398 432 N HA -0.069 4.670 4.740 -0.001 0.000 0.188 432 N C 0.316 175.782 175.510 -0.073 0.000 1.122 432 N CA 0.293 53.308 53.050 -0.058 0.000 0.866 432 N CB -0.234 38.241 38.487 -0.020 0.000 0.970 432 N HN 0.265 nan 8.380 nan 0.000 0.462 433 N N 0.834 119.485 118.700 -0.082 0.000 2.747 433 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 433 N C -0.807 174.607 175.510 -0.160 0.000 1.107 433 N CA 0.285 53.268 53.050 -0.111 0.000 0.707 433 N CB -1.651 36.726 38.487 -0.183 0.000 1.054 433 N HN 0.219 nan 8.380 nan 0.000 0.555 434 N N 0.872 119.574 118.700 0.003 0.000 3.234 434 N HA 0.331 5.070 4.740 -0.001 0.000 0.272 434 N C -1.058 174.508 175.510 0.093 0.000 1.254 434 N CA -0.284 52.770 53.050 0.006 0.000 1.087 434 N CB -0.066 38.452 38.487 0.052 0.000 1.356 434 N HN 0.444 nan 8.380 nan 0.000 0.511 435 Y N -1.467 118.786 120.300 -0.080 0.000 2.900 435 Y HA 0.712 5.262 4.550 -0.001 0.000 0.318 435 Y C -1.176 174.759 175.900 0.059 0.000 1.457 435 Y CA -1.319 56.745 58.100 -0.060 0.000 1.082 435 Y CB 0.819 39.027 38.460 -0.420 0.000 1.419 435 Y HN 0.184 nan 8.280 nan 0.000 0.459 436 D N -3.124 117.456 120.400 0.300 0.000 2.792 436 D HA 0.221 4.860 4.640 -0.001 0.000 0.335 436 D C 0.125 176.608 176.300 0.305 0.000 1.353 436 D CA -0.260 53.856 54.000 0.194 0.000 0.839 436 D CB 0.842 41.726 40.800 0.140 0.000 1.396 436 D HN 0.672 nan 8.370 nan 0.000 0.479 437 T N -2.858 111.834 114.554 0.230 0.000 3.007 437 T HA -0.062 4.287 4.350 -0.001 0.000 0.270 437 T C 0.685 175.523 174.700 0.230 0.000 1.107 437 T CA 0.861 63.100 62.100 0.233 0.000 1.118 437 T CB -0.460 68.537 68.868 0.215 0.000 0.889 437 T HN 0.382 nan 8.240 nan 0.000 0.506 438 N N -0.150 118.693 118.700 0.239 0.000 2.230 438 N HA 0.145 4.885 4.740 -0.001 0.000 0.202 438 N C 0.834 176.487 175.510 0.238 0.000 1.119 438 N CA -0.134 53.041 53.050 0.210 0.000 0.851 438 N CB -0.105 38.500 38.487 0.197 0.000 0.990 438 N HN 0.486 nan 8.380 nan 0.000 0.497 439 Y N 1.907 122.328 120.300 0.202 0.000 2.128 439 Y HA -0.130 4.419 4.550 -0.002 0.000 0.284 439 Y C 1.977 178.035 175.900 0.263 0.000 1.154 439 Y CA 1.601 59.854 58.100 0.255 0.000 1.149 439 Y CB -0.173 38.432 38.460 0.241 0.000 0.976 439 Y HN -0.024 nan 8.280 nan 0.000 0.505 440 L N -0.600 120.786 121.223 0.272 0.000 2.093 440 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 440 L C 2.774 179.674 176.870 0.050 0.000 1.085 440 L CA 0.911 55.846 54.840 0.159 0.000 0.755 440 L CB -0.967 41.176 42.059 0.141 0.000 0.904 440 L HN 0.338 nan 8.230 nan 0.000 0.435 441 A N 1.283 124.122 122.820 0.031 0.000 1.940 441 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 441 A C 2.128 179.693 177.584 -0.032 0.000 1.176 441 A CA 1.850 53.881 52.037 -0.010 0.000 0.631 441 A CB -0.496 18.505 19.000 0.000 0.000 0.814 441 A HN 0.599 nan 8.150 nan 0.000 0.446 442 R N -1.725 118.744 120.500 -0.052 0.000 2.466 442 R HA 0.306 4.645 4.340 -0.001 0.000 0.279 442 R C -0.117 175.929 176.300 -0.423 0.000 0.976 442 R CA -0.277 55.717 56.100 -0.178 0.000 1.081 442 R CB -0.083 30.121 30.300 -0.160 0.000 1.215 442 R HN 0.539 nan 8.270 nan 0.000 0.546 443 H N 0.000 118.954 119.070 -0.194 0.000 2.539 443 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 443 H CA 0.000 55.933 56.048 -0.192 0.000 1.023 443 H CB 0.000 29.517 29.762 -0.409 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496