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 3g1u_1_B DATA FIRST_RESID 3 DATA SEQUENCE DYKVKDISLA EWGRKAIELA ENEMPGLMEL RREYGPSQPL KGAKIAGCLH DATA SEQUENCE MTVQTAVLIE TLKALGAELR WSSCNIFSTQ DNAAAAIAKT GVPVFAWKGE DATA SEQUENCE TDEEYEWCIA QTVKGFSGDG LPNMILDDGG DLTNLVIDRY PELVPKIFGI DATA SEQUENCE SEETTTGVKN LYKRLSKGNL PISAINVNDX XXXXXFDNLY GCRESLVDGI DATA SEQUENCE KRATDVMIAG KTCCVCGYGD VGKGCAAALR AFGARVVVTE VDPINALQAS DATA SEQUENCE MEGYQVALVE DVMADAHIFV TTTGNDDIIT SDHFPHMRDD AIVCNIGHFD DATA SEQUENCE TEIQVGWLEA NAKEHVEIKP QVDRYTMENG RHIILLAKGR LVNLGCASGH DATA SEQUENCE PSFVMSNSFT NQVLAQIELW SNRDNGKYPR GDKAGVFFLP KALDEKVAAL DATA SEQUENCE HLAHVGAKLT KLTPKQAE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.270 176.300 -0.049 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 3 D CB 0.000 40.842 40.800 0.070 0.000 0.688 4 Y N -1.581 118.600 120.300 -0.198 0.000 2.810 4 Y HA 0.556 5.097 4.550 -0.015 0.000 0.355 4 Y C -1.943 173.802 175.900 -0.259 0.000 1.211 4 Y CA -1.219 56.459 58.100 -0.705 0.000 1.112 4 Y CB 0.892 39.101 38.460 -0.418 0.000 1.383 4 Y HN -0.058 nan 8.280 nan 0.000 0.458 5 K N 2.330 122.765 120.400 0.059 0.000 2.619 5 K HA 0.675 4.986 4.320 -0.015 0.000 0.251 5 K C -1.863 174.992 176.600 0.425 0.000 0.987 5 K CA -0.605 55.889 56.287 0.344 0.000 0.844 5 K CB 2.301 35.135 32.500 0.557 0.000 1.237 5 K HN 1.065 nan 8.250 nan 0.000 0.447 6 V N 0.443 120.546 119.914 0.316 0.000 3.160 6 V HA 0.524 4.635 4.120 -0.015 0.000 0.310 6 V C 0.798 176.956 176.094 0.107 0.000 1.181 6 V CA -0.864 61.601 62.300 0.274 0.000 1.047 6 V CB 1.819 33.737 31.823 0.158 0.000 1.068 6 V HN 0.723 nan 8.190 nan 0.000 0.441 7 K N 0.513 120.994 120.400 0.135 0.000 2.025 7 K HA 0.038 4.349 4.320 -0.015 0.000 0.207 7 K C 0.343 176.958 176.600 0.025 0.000 1.049 7 K CA 2.243 58.549 56.287 0.031 0.000 0.933 7 K CB -0.108 32.475 32.500 0.139 0.000 0.714 7 K HN 0.971 nan 8.250 nan 0.000 0.438 8 D N -0.937 119.499 120.400 0.061 0.000 2.452 8 D HA 0.064 4.696 4.640 -0.015 0.000 0.226 8 D C -0.101 176.229 176.300 0.049 0.000 1.366 8 D CA -0.314 53.719 54.000 0.055 0.000 0.986 8 D CB 0.679 41.519 40.800 0.067 0.000 1.420 8 D HN 0.025 nan 8.370 nan 0.000 0.583 9 I N 2.905 123.500 120.570 0.042 0.000 2.567 9 I HA -0.166 3.995 4.170 -0.015 0.000 0.257 9 I C 1.974 178.100 176.117 0.015 0.000 1.184 9 I CA 1.674 62.977 61.300 0.006 0.000 1.451 9 I CB 0.039 38.052 38.000 0.022 0.000 1.089 9 I HN 0.459 nan 8.210 nan 0.000 0.441 10 S N -0.394 115.331 115.700 0.041 0.000 2.515 10 S HA -0.062 4.399 4.470 -0.015 0.000 0.231 10 S C 1.763 176.414 174.600 0.084 0.000 0.987 10 S CA 0.628 58.859 58.200 0.052 0.000 0.936 10 S CB -0.805 62.427 63.200 0.052 0.000 0.766 10 S HN 0.513 nan 8.310 nan 0.000 0.528 11 L N 0.812 122.094 121.223 0.099 0.000 2.610 11 L HA 0.201 4.532 4.340 -0.015 0.000 0.232 11 L C 2.841 179.772 176.870 0.103 0.000 1.149 11 L CA 0.453 55.392 54.840 0.165 0.000 0.872 11 L CB -0.730 41.428 42.059 0.164 0.000 0.992 11 L HN 0.423 nan 8.230 nan 0.000 0.447 12 A N 0.659 123.501 122.820 0.037 0.000 1.917 12 A HA -0.244 4.067 4.320 -0.015 0.000 0.219 12 A C 2.156 179.753 177.584 0.023 0.000 1.182 12 A CA 1.892 53.923 52.037 -0.009 0.000 0.633 12 A CB -0.262 18.716 19.000 -0.037 0.000 0.819 12 A HN 0.349 nan 8.150 nan 0.000 0.448 13 E N -1.381 118.862 120.200 0.072 0.000 2.072 13 E HA -0.174 4.167 4.350 -0.015 0.000 0.191 13 E C 1.577 178.274 176.600 0.162 0.000 0.985 13 E CA 1.241 57.695 56.400 0.089 0.000 0.801 13 E CB -0.410 29.340 29.700 0.083 0.000 0.750 13 E HN 0.859 nan 8.360 nan 0.000 0.452 14 W N 1.513 122.812 121.300 -0.002 0.000 2.355 14 W HA -0.037 4.614 4.660 -0.015 0.000 0.309 14 W C 2.219 178.741 176.519 0.005 0.000 1.206 14 W CA 2.012 59.360 57.345 0.005 0.000 1.284 14 W CB -1.017 28.449 29.460 0.010 0.000 1.145 14 W HN 0.077 nan 8.180 nan 0.000 0.502 15 G N 0.450 109.167 108.800 -0.138 0.000 2.442 15 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.219 15 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.219 15 G C 1.589 176.412 174.900 -0.128 0.000 1.141 15 G CA 1.321 46.250 45.100 -0.285 0.000 0.763 15 G HN 0.267 nan 8.290 nan 0.000 0.554 16 R N 0.891 121.366 120.500 -0.043 0.000 2.075 16 R HA 0.056 4.387 4.340 -0.015 0.000 0.232 16 R C 2.391 178.696 176.300 0.010 0.000 1.126 16 R CA 1.579 57.666 56.100 -0.021 0.000 0.963 16 R CB -0.457 29.839 30.300 -0.006 0.000 0.858 16 R HN 0.349 nan 8.270 nan 0.000 0.435 17 K N -0.272 120.162 120.400 0.058 0.000 2.057 17 K HA -0.022 4.289 4.320 -0.015 0.000 0.207 17 K C 2.091 178.733 176.600 0.071 0.000 1.049 17 K CA 1.464 57.801 56.287 0.084 0.000 0.931 17 K CB -0.271 32.317 32.500 0.147 0.000 0.714 17 K HN 0.248 nan 8.250 nan 0.000 0.440 18 A N 1.477 124.327 122.820 0.051 0.000 1.908 18 A HA -0.181 4.130 4.320 -0.015 0.000 0.218 18 A C 2.162 179.742 177.584 -0.008 0.000 1.181 18 A CA 1.464 53.507 52.037 0.010 0.000 0.627 18 A CB -0.679 18.251 19.000 -0.117 0.000 0.818 18 A HN 0.194 nan 8.150 nan 0.000 0.445 19 I N -0.753 119.797 120.570 -0.033 0.000 2.226 19 I HA -0.259 3.902 4.170 -0.015 0.000 0.245 19 I C 2.570 178.685 176.117 -0.004 0.000 1.100 19 I CA 1.753 63.036 61.300 -0.028 0.000 1.374 19 I CB -0.305 37.664 38.000 -0.053 0.000 1.057 19 I HN 0.507 nan 8.210 nan 0.000 0.413 20 E N 1.162 121.366 120.200 0.006 0.000 2.085 20 E HA -0.224 4.117 4.350 -0.015 0.000 0.194 20 E C 2.350 178.967 176.600 0.029 0.000 0.994 20 E CA 1.180 57.590 56.400 0.017 0.000 0.801 20 E CB -0.001 29.712 29.700 0.022 0.000 0.743 20 E HN 0.470 nan 8.360 nan 0.000 0.453 21 L N 0.152 121.399 121.223 0.039 0.000 2.093 21 L HA -0.146 4.185 4.340 -0.015 0.000 0.208 21 L C 2.656 179.556 176.870 0.050 0.000 1.085 21 L CA 0.956 55.827 54.840 0.051 0.000 0.755 21 L CB -0.468 41.629 42.059 0.063 0.000 0.904 21 L HN 0.188 nan 8.230 nan 0.000 0.435 22 A N 0.114 122.959 122.820 0.042 0.000 1.873 22 A HA -0.218 4.093 4.320 -0.015 0.000 0.215 22 A C 2.121 179.729 177.584 0.040 0.000 1.186 22 A CA 1.557 53.622 52.037 0.046 0.000 0.616 22 A CB -0.479 18.544 19.000 0.039 0.000 0.823 22 A HN 0.422 nan 8.150 nan 0.000 0.442 23 E N 0.063 120.279 120.200 0.027 0.000 2.108 23 E HA -0.244 4.097 4.350 -0.015 0.000 0.203 23 E C 1.680 178.289 176.600 0.016 0.000 1.022 23 E CA 1.368 57.780 56.400 0.019 0.000 0.823 23 E CB -0.295 29.411 29.700 0.011 0.000 0.744 23 E HN 0.552 nan 8.360 nan 0.000 0.456 24 N N 0.413 119.128 118.700 0.026 0.000 2.364 24 N HA -0.133 4.598 4.740 -0.015 0.000 0.183 24 N C 1.137 176.640 175.510 -0.012 0.000 1.022 24 N CA 0.790 53.860 53.050 0.034 0.000 0.883 24 N CB 0.125 38.652 38.487 0.066 0.000 0.965 24 N HN 0.189 nan 8.380 nan 0.000 0.438 25 E N -0.320 119.871 120.200 -0.015 0.000 2.481 25 E HA 0.179 4.520 4.350 -0.015 0.000 0.198 25 E C 0.131 176.752 176.600 0.035 0.000 1.027 25 E CA 0.092 56.459 56.400 -0.055 0.000 0.900 25 E CB 0.434 30.183 29.700 0.081 0.000 0.993 25 E HN 0.347 nan 8.360 nan 0.000 0.482 26 M N 1.418 121.021 119.600 0.006 0.000 2.944 26 M HA 0.182 4.653 4.480 -0.015 0.000 0.235 26 M C -1.939 174.338 176.300 -0.038 0.000 1.188 26 M CA -1.393 53.923 55.300 0.027 0.000 0.688 26 M CB 1.560 34.195 32.600 0.057 0.000 1.406 26 M HN -0.228 nan 8.290 nan 0.000 0.479 27 P HA -0.103 nan 4.420 nan 0.000 0.220 27 P C 1.422 178.584 177.300 -0.230 0.000 1.148 27 P CA 1.479 64.487 63.100 -0.154 0.000 0.803 27 P CB 0.134 31.748 31.700 -0.143 0.000 0.782 28 G N 0.879 109.438 108.800 -0.401 0.000 2.459 28 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.217 28 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.217 28 G C 1.695 176.572 174.900 -0.039 0.000 1.183 28 G CA 0.589 45.539 45.100 -0.250 0.000 0.776 28 G HN 0.231 nan 8.290 nan 0.000 0.552 29 L N 0.005 121.236 121.223 0.013 0.000 2.056 29 L HA -0.037 4.294 4.340 -0.015 0.000 0.207 29 L C 3.075 179.957 176.870 0.020 0.000 1.078 29 L CA 0.633 55.500 54.840 0.045 0.000 0.749 29 L CB -0.285 41.815 42.059 0.069 0.000 0.901 29 L HN 0.159 nan 8.230 nan 0.000 0.433 30 M N -0.916 118.682 119.600 -0.003 0.000 2.213 30 M HA -0.154 4.317 4.480 -0.015 0.000 0.263 30 M C 2.112 178.405 176.300 -0.013 0.000 1.062 30 M CA 1.404 56.700 55.300 -0.007 0.000 1.105 30 M CB -1.025 31.568 32.600 -0.013 0.000 1.385 30 M HN 0.141 nan 8.290 nan 0.000 0.417 31 E N 0.513 120.696 120.200 -0.028 0.000 2.150 31 E HA -0.008 4.333 4.350 -0.015 0.000 0.193 31 E C 2.276 178.862 176.600 -0.025 0.000 0.985 31 E CA 0.718 57.096 56.400 -0.037 0.000 0.814 31 E CB -0.301 29.365 29.700 -0.056 0.000 0.752 31 E HN 0.503 nan 8.360 nan 0.000 0.466 32 L N 0.124 121.366 121.223 0.032 0.000 2.056 32 L HA -0.151 4.180 4.340 -0.015 0.000 0.207 32 L C 2.575 179.520 176.870 0.125 0.000 1.078 32 L CA 1.101 56.019 54.840 0.130 0.000 0.749 32 L CB -0.324 41.853 42.059 0.197 0.000 0.901 32 L HN 0.067 nan 8.230 nan 0.000 0.433 33 R N -0.281 120.259 120.500 0.067 0.000 2.083 33 R HA -0.199 4.132 4.340 -0.015 0.000 0.237 33 R C 2.426 178.740 176.300 0.024 0.000 1.137 33 R CA 1.490 57.620 56.100 0.050 0.000 0.951 33 R CB -0.345 29.968 30.300 0.022 0.000 0.851 33 R HN 0.254 nan 8.270 nan 0.000 0.434 34 R N 0.844 121.339 120.500 -0.009 0.000 2.083 34 R HA -0.184 4.147 4.340 -0.015 0.000 0.237 34 R C 2.258 178.516 176.300 -0.070 0.000 1.137 34 R CA 1.888 57.968 56.100 -0.033 0.000 0.951 34 R CB -0.083 30.193 30.300 -0.040 0.000 0.851 34 R HN 0.274 nan 8.270 nan 0.000 0.434 35 E N -1.126 118.987 120.200 -0.145 0.000 2.107 35 E HA -0.178 4.163 4.350 -0.015 0.000 0.191 35 E C 0.896 177.285 176.600 -0.351 0.000 0.982 35 E CA 1.053 57.263 56.400 -0.316 0.000 0.809 35 E CB 0.145 29.529 29.700 -0.528 0.000 0.756 35 E HN 0.418 nan 8.360 nan 0.000 0.459 36 Y N -0.826 119.478 120.300 0.006 0.000 2.444 36 Y HA 0.311 4.852 4.550 -0.015 0.000 0.249 36 Y C 1.937 177.841 175.900 0.006 0.000 1.134 36 Y CA 0.212 58.318 58.100 0.009 0.000 1.261 36 Y CB -0.005 38.462 38.460 0.012 0.000 1.143 36 Y HN 0.106 nan 8.280 nan 0.000 0.523 37 G N 2.089 110.960 108.800 0.119 0.000 2.631 37 G HA2 -0.280 3.671 3.960 -0.015 0.000 0.219 37 G HA3 -0.280 3.671 3.960 -0.015 0.000 0.219 37 G C -0.453 174.485 174.900 0.062 0.000 1.214 37 G CA 1.225 46.367 45.100 0.070 0.000 0.785 37 G HN 0.255 nan 8.290 nan 0.000 0.596 38 P HA -0.103 nan 4.420 nan 0.000 0.216 38 P C 2.258 179.593 177.300 0.057 0.000 1.153 38 P CA 2.283 65.407 63.100 0.040 0.000 0.858 38 P CB -0.207 31.508 31.700 0.025 0.000 0.789 39 S N -2.346 113.408 115.700 0.089 0.000 2.558 39 S HA -0.022 4.439 4.470 -0.015 0.000 0.217 39 S C 0.747 175.402 174.600 0.092 0.000 0.975 39 S CA 0.006 58.266 58.200 0.099 0.000 0.912 39 S CB -0.837 62.447 63.200 0.140 0.000 0.776 39 S HN 0.035 nan 8.310 nan 0.000 0.526 40 Q N 1.029 120.881 119.800 0.086 0.000 2.423 40 Q HA -0.109 4.222 4.340 -0.015 0.000 0.332 40 Q C -1.754 174.277 176.000 0.052 0.000 1.355 40 Q CA 0.969 56.806 55.803 0.057 0.000 0.947 40 Q CB -1.844 26.919 28.738 0.043 0.000 1.189 40 Q HN 0.553 nan 8.270 nan 0.000 0.418 41 P HA -0.105 nan 4.420 nan 0.000 0.230 41 P C 1.020 178.360 177.300 0.067 0.000 1.158 41 P CA 0.838 63.963 63.100 0.042 0.000 0.769 41 P CB 0.165 31.817 31.700 -0.080 0.000 0.807 42 L N -1.169 120.022 121.223 -0.054 0.000 2.728 42 L HA 0.221 4.552 4.340 -0.015 0.000 0.238 42 L C 1.211 177.897 176.870 -0.306 0.000 1.143 42 L CA -0.442 54.240 54.840 -0.264 0.000 0.937 42 L CB -0.178 41.723 42.059 -0.264 0.000 1.225 42 L HN -0.123 nan 8.230 nan 0.000 0.507 43 K N 1.242 121.597 120.400 -0.076 0.000 2.473 43 K HA 0.081 4.392 4.320 -0.015 0.000 0.277 43 K C 1.187 177.787 176.600 0.000 0.000 1.052 43 K CA 1.172 57.444 56.287 -0.025 0.000 1.114 43 K CB 0.175 32.707 32.500 0.052 0.000 0.869 43 K HN 0.267 nan 8.250 nan 0.000 0.481 44 G N 2.187 110.938 108.800 -0.082 0.000 2.258 44 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.233 44 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.233 44 G C 0.123 174.734 174.900 -0.482 0.000 1.006 44 G CA -0.023 45.064 45.100 -0.021 0.000 0.620 44 G HN 0.966 nan 8.290 nan 0.000 0.511 45 A N 0.514 122.651 122.820 -1.138 0.000 2.477 45 A HA 0.606 4.917 4.320 -0.015 0.000 0.246 45 A C 0.389 177.618 177.584 -0.592 0.000 1.078 45 A CA 0.692 51.895 52.037 -1.388 0.000 0.770 45 A CB 0.227 18.378 19.000 -1.415 0.000 1.011 45 A HN 0.428 nan 8.150 nan 0.000 0.494 46 K N 2.929 123.037 120.400 -0.486 0.000 2.527 46 K HA 0.416 4.727 4.320 -0.015 0.000 0.240 46 K C -1.317 174.990 176.600 -0.489 0.000 0.989 46 K CA 0.120 56.104 56.287 -0.505 0.000 0.985 46 K CB 1.277 33.268 32.500 -0.849 0.000 1.221 46 K HN 0.656 nan 8.250 nan 0.000 0.458 47 I N 2.563 123.042 120.570 -0.151 0.000 2.312 47 I HA 0.210 4.371 4.170 -0.015 0.000 0.291 47 I C 0.287 176.468 176.117 0.108 0.000 1.031 47 I CA -0.544 60.722 61.300 -0.056 0.000 1.293 47 I CB 1.410 39.415 38.000 0.009 0.000 1.403 47 I HN 0.527 nan 8.210 nan 0.000 0.484 48 A N 5.455 128.273 122.820 -0.003 0.000 2.309 48 A HA 0.664 4.975 4.320 -0.015 0.000 0.290 48 A C 0.385 177.780 177.584 -0.314 0.000 1.206 48 A CA -0.295 51.727 52.037 -0.025 0.000 0.850 48 A CB 0.213 19.171 19.000 -0.070 0.000 1.118 48 A HN 0.838 nan 8.150 nan 0.000 0.523 49 G N 0.194 108.624 108.800 -0.616 0.000 2.416 49 G HA2 0.475 4.426 3.960 -0.015 0.000 0.324 49 G HA3 0.475 4.426 3.960 -0.015 0.000 0.324 49 G C -0.852 173.195 174.900 -1.420 0.000 1.194 49 G CA -0.305 43.908 45.100 -1.480 0.000 0.922 49 G HN 1.010 nan 8.290 nan 0.000 0.467 50 C N 4.769 123.495 119.300 -0.957 0.000 2.534 50 C HA 0.811 5.262 4.460 -0.015 0.000 0.309 50 C C -0.650 174.104 174.990 -0.394 0.000 1.072 50 C CA -0.630 58.028 59.018 -0.601 0.000 1.441 50 C CB -1.600 25.919 27.740 -0.367 0.000 1.906 50 C HN 0.729 nan 8.230 nan 0.000 0.429 51 L N 6.325 127.395 121.223 -0.254 0.000 2.611 51 L HA 0.443 4.774 4.340 -0.015 0.000 0.260 51 L C -0.595 176.391 176.870 0.192 0.000 0.924 51 L CA -0.362 54.468 54.840 -0.017 0.000 0.901 51 L CB 1.322 43.495 42.059 0.190 0.000 1.369 51 L HN 0.650 nan 8.230 nan 0.000 0.415 52 H N 4.443 123.663 119.070 0.250 0.000 3.188 52 H HA -0.150 4.398 4.556 -0.014 0.000 0.255 52 H C 0.292 175.760 175.328 0.233 0.000 0.815 52 H CA 0.361 56.537 56.048 0.214 0.000 1.436 52 H CB 0.211 30.070 29.762 0.162 0.000 1.378 52 H HN 0.424 nan 8.280 nan 0.000 0.510 53 M N 4.627 124.407 119.600 0.300 0.000 3.254 53 M HA 0.026 4.497 4.480 -0.015 0.000 0.257 53 M C 0.007 176.377 176.300 0.117 0.000 1.490 53 M CA -0.257 55.161 55.300 0.197 0.000 1.620 53 M CB -0.922 31.791 32.600 0.188 0.000 1.157 53 M HN 0.627 nan 8.290 nan 0.000 0.541 54 T N -1.511 113.114 114.554 0.117 0.000 2.948 54 T HA 0.488 4.829 4.350 -0.015 0.000 0.285 54 T C 1.172 175.881 174.700 0.015 0.000 1.019 54 T CA -0.953 61.190 62.100 0.071 0.000 1.013 54 T CB 0.989 69.924 68.868 0.111 0.000 1.117 54 T HN 0.107 nan 8.240 nan 0.000 0.533 55 V N 1.494 121.399 119.914 -0.015 0.000 2.278 55 V HA -0.246 3.865 4.120 -0.015 0.000 0.251 55 V C 2.890 178.996 176.094 0.021 0.000 1.062 55 V CA 2.246 64.526 62.300 -0.032 0.000 1.038 55 V CB -1.118 30.680 31.823 -0.041 0.000 0.646 55 V HN 0.838 nan 8.190 nan 0.000 0.447 56 Q N -0.453 119.402 119.800 0.092 0.000 2.084 56 Q HA -0.150 4.181 4.340 -0.015 0.000 0.202 56 Q C 2.327 178.496 176.000 0.283 0.000 0.978 56 Q CA 2.228 58.146 55.803 0.191 0.000 0.844 56 Q CB -0.927 27.929 28.738 0.197 0.000 0.898 56 Q HN 0.613 nan 8.270 nan 0.000 0.426 57 T N 0.537 115.233 114.554 0.235 0.000 2.833 57 T HA -0.109 4.232 4.350 -0.015 0.000 0.269 57 T C 1.797 176.326 174.700 -0.284 0.000 1.054 57 T CA 1.062 63.145 62.100 -0.028 0.000 1.135 57 T CB -0.370 68.511 68.868 0.021 0.000 0.869 57 T HN 0.421 nan 8.240 nan 0.000 0.466 58 A N 1.030 123.734 122.820 -0.194 0.000 1.908 58 A HA -0.072 4.239 4.320 -0.015 0.000 0.218 58 A C 2.540 180.008 177.584 -0.195 0.000 1.181 58 A CA 1.427 53.322 52.037 -0.235 0.000 0.627 58 A CB -0.953 17.951 19.000 -0.159 0.000 0.818 58 A HN 0.382 nan 8.150 nan 0.000 0.445 59 V N -0.187 119.667 119.914 -0.100 0.000 2.343 59 V HA -0.227 3.884 4.120 -0.015 0.000 0.247 59 V C 2.480 178.512 176.094 -0.103 0.000 1.051 59 V CA 1.862 64.125 62.300 -0.061 0.000 1.036 59 V CB -0.902 30.934 31.823 0.021 0.000 0.654 59 V HN 0.613 nan 8.190 nan 0.000 0.451 60 L N 0.228 121.350 121.223 -0.168 0.000 2.017 60 L HA -0.137 4.194 4.340 -0.015 0.000 0.208 60 L C 2.211 178.879 176.870 -0.338 0.000 1.073 60 L CA 1.898 56.564 54.840 -0.289 0.000 0.745 60 L CB -0.567 41.103 42.059 -0.649 0.000 0.894 60 L HN 0.211 nan 8.230 nan 0.000 0.432 61 I N -0.250 120.018 120.570 -0.503 0.000 2.163 61 I HA -0.317 3.844 4.170 -0.015 0.000 0.243 61 I C 2.406 178.355 176.117 -0.279 0.000 1.085 61 I CA 1.799 62.779 61.300 -0.534 0.000 1.347 61 I CB -0.438 37.136 38.000 -0.711 0.000 1.044 61 I HN 0.395 nan 8.210 nan 0.000 0.408 62 E N -0.060 120.010 120.200 -0.218 0.000 2.208 62 E HA -0.140 4.201 4.350 -0.015 0.000 0.193 62 E C 2.106 178.650 176.600 -0.094 0.000 0.988 62 E CA 1.484 57.803 56.400 -0.135 0.000 0.828 62 E CB -0.119 29.515 29.700 -0.111 0.000 0.763 62 E HN 0.501 nan 8.360 nan 0.000 0.478 63 T N 1.790 116.289 114.554 -0.092 0.000 2.737 63 T HA -0.102 4.239 4.350 -0.015 0.000 0.265 63 T C 2.024 176.695 174.700 -0.049 0.000 1.038 63 T CA 0.775 62.845 62.100 -0.050 0.000 1.144 63 T CB -0.188 68.662 68.868 -0.030 0.000 0.866 63 T HN 0.077 nan 8.240 nan 0.000 0.434 64 L N 0.712 121.888 121.223 -0.079 0.000 2.042 64 L HA -0.120 4.211 4.340 -0.015 0.000 0.210 64 L C 2.704 179.535 176.870 -0.065 0.000 1.076 64 L CA 1.461 56.259 54.840 -0.070 0.000 0.749 64 L CB -0.472 41.550 42.059 -0.062 0.000 0.893 64 L HN 0.195 nan 8.230 nan 0.000 0.432 65 K N 0.279 120.637 120.400 -0.069 0.000 2.057 65 K HA -0.161 4.150 4.320 -0.015 0.000 0.206 65 K C 2.147 178.723 176.600 -0.040 0.000 1.050 65 K CA 1.210 57.464 56.287 -0.053 0.000 0.935 65 K CB -0.102 32.363 32.500 -0.059 0.000 0.715 65 K HN 0.267 nan 8.250 nan 0.000 0.439 66 A N 1.046 123.845 122.820 -0.035 0.000 2.024 66 A HA -0.106 4.206 4.320 -0.015 0.000 0.220 66 A C 1.822 179.405 177.584 -0.001 0.000 1.164 66 A CA 1.165 53.193 52.037 -0.015 0.000 0.643 66 A CB -0.415 18.581 19.000 -0.008 0.000 0.806 66 A HN 0.336 nan 8.150 nan 0.000 0.451 67 L N -1.944 119.274 121.223 -0.009 0.000 2.592 67 L HA 0.246 4.577 4.340 -0.015 0.000 0.227 67 L C 1.609 178.461 176.870 -0.031 0.000 1.127 67 L CA 0.583 55.422 54.840 -0.002 0.000 0.884 67 L CB -0.107 41.944 42.059 -0.012 0.000 1.065 67 L HN 0.581 nan 8.230 nan 0.000 0.457 68 G N -0.232 108.542 108.800 -0.043 0.000 2.211 68 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.201 68 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.201 68 G C 0.437 175.281 174.900 -0.093 0.000 0.997 68 G CA -0.160 44.908 45.100 -0.053 0.000 0.652 68 G HN 0.411 nan 8.290 nan 0.000 0.500 69 A N 0.172 122.922 122.820 -0.117 0.000 2.466 69 A HA 0.581 4.892 4.320 -0.015 0.000 0.238 69 A C 0.332 177.883 177.584 -0.055 0.000 1.074 69 A CA 0.563 52.516 52.037 -0.140 0.000 0.774 69 A CB 0.308 19.234 19.000 -0.124 0.000 1.015 69 A HN 0.420 nan 8.150 nan 0.000 0.498 70 E N 0.244 120.430 120.200 -0.023 0.000 2.166 70 E HA 0.584 4.925 4.350 -0.015 0.000 0.275 70 E C -1.392 175.350 176.600 0.236 0.000 0.941 70 E CA -0.278 56.186 56.400 0.106 0.000 0.784 70 E CB 1.286 31.095 29.700 0.181 0.000 1.115 70 E HN 0.547 nan 8.360 nan 0.000 0.399 71 L N 2.923 124.287 121.223 0.235 0.000 2.401 71 L HA 0.588 4.920 4.340 -0.015 0.000 0.266 71 L C -0.472 176.508 176.870 0.184 0.000 0.991 71 L CA -0.730 54.288 54.840 0.296 0.000 0.818 71 L CB 2.097 44.304 42.059 0.246 0.000 1.321 71 L HN 0.318 nan 8.230 nan 0.000 0.413 72 R N 1.485 122.104 120.500 0.199 0.000 2.575 72 R HA 0.468 4.799 4.340 -0.015 0.000 0.293 72 R C -1.754 174.682 176.300 0.227 0.000 0.983 72 R CA -0.626 55.526 56.100 0.087 0.000 0.887 72 R CB 2.635 32.784 30.300 -0.252 0.000 1.184 72 R HN 0.543 nan 8.270 nan 0.000 0.445 73 W N 2.242 123.570 121.300 0.047 0.000 2.819 73 W HA 0.440 5.091 4.660 -0.015 0.000 0.337 73 W C -0.560 176.005 176.519 0.077 0.000 1.077 73 W CA -0.339 57.021 57.345 0.026 0.000 1.226 73 W CB 2.451 31.902 29.460 -0.016 0.000 1.419 73 W HN 0.682 nan 8.180 nan 0.000 0.502 74 S N 1.779 117.436 115.700 -0.072 0.000 2.697 74 S HA 0.569 5.030 4.470 -0.015 0.000 0.289 74 S C -0.800 173.796 174.600 -0.006 0.000 1.149 74 S CA -0.659 57.549 58.200 0.012 0.000 0.850 74 S CB 1.877 64.992 63.200 -0.142 0.000 1.151 74 S HN 0.333 nan 8.310 nan 0.000 0.491 75 S N -0.575 115.152 115.700 0.045 0.000 2.616 75 S HA 0.354 4.815 4.470 -0.015 0.000 0.277 75 S C 0.952 175.585 174.600 0.055 0.000 1.234 75 S CA -0.379 57.873 58.200 0.088 0.000 1.028 75 S CB 0.227 63.512 63.200 0.142 0.000 0.988 75 S HN 1.259 nan 8.310 nan 0.000 0.522 76 C N 3.260 122.565 119.300 0.010 0.000 2.614 76 C HA 0.534 4.985 4.460 -0.015 0.000 0.299 76 C C 0.396 175.494 174.990 0.180 0.000 1.293 76 C CA -0.952 58.132 59.018 0.110 0.000 1.713 76 C CB -2.156 25.547 27.740 -0.063 0.000 1.890 76 C HN 0.725 nan 8.230 nan 0.000 0.602 77 N N 0.716 119.542 118.700 0.210 0.000 2.367 77 N HA 0.307 5.038 4.740 -0.015 0.000 0.278 77 N C 0.527 176.038 175.510 0.003 0.000 1.117 77 N CA -0.380 52.699 53.050 0.047 0.000 0.867 77 N CB 1.627 40.201 38.487 0.144 0.000 1.649 77 N HN 0.354 nan 8.380 nan 0.000 0.479 78 I N -1.049 119.367 120.570 -0.256 0.000 2.676 78 I HA 0.059 4.220 4.170 -0.015 0.000 0.259 78 I C 0.289 176.203 176.117 -0.337 0.000 1.194 78 I CA 1.114 62.190 61.300 -0.373 0.000 1.473 78 I CB -0.189 37.422 38.000 -0.649 0.000 1.096 78 I HN 0.212 nan 8.210 nan 0.000 0.443 79 F N 1.140 121.102 119.950 0.020 0.000 2.706 79 F HA 0.214 4.733 4.527 -0.013 0.000 0.313 79 F C 2.403 178.235 175.800 0.053 0.000 1.096 79 F CA -0.056 57.968 58.000 0.040 0.000 1.219 79 F CB -0.112 38.908 39.000 0.033 0.000 1.051 79 F HN 0.129 nan 8.300 nan 0.000 0.568 80 S N -1.931 113.908 115.700 0.231 0.000 2.501 80 S HA 0.032 4.493 4.470 -0.015 0.000 0.220 80 S C 0.989 175.690 174.600 0.168 0.000 0.997 80 S CA 0.079 58.384 58.200 0.176 0.000 0.919 80 S CB -0.824 62.511 63.200 0.224 0.000 0.778 80 S HN 0.077 nan 8.310 nan 0.000 0.523 81 T N 3.248 117.908 114.554 0.176 0.000 2.940 81 T HA 0.141 4.482 4.350 -0.015 0.000 0.309 81 T C -0.297 174.475 174.700 0.120 0.000 1.056 81 T CA 0.290 62.482 62.100 0.153 0.000 1.137 81 T CB 0.503 69.462 68.868 0.152 0.000 0.976 81 T HN 0.425 nan 8.240 nan 0.000 0.547 82 Q N 2.065 121.908 119.800 0.073 0.000 2.372 82 Q HA 0.183 4.514 4.340 -0.015 0.000 0.259 82 Q C 0.243 176.231 176.000 -0.019 0.000 0.993 82 Q CA -0.696 55.111 55.803 0.008 0.000 0.854 82 Q CB 1.222 29.932 28.738 -0.047 0.000 1.231 82 Q HN 0.541 nan 8.270 nan 0.000 0.462 83 D N 1.698 122.105 120.400 0.012 0.000 2.178 83 D HA -0.175 4.456 4.640 -0.015 0.000 0.201 83 D C 1.486 177.751 176.300 -0.058 0.000 0.980 83 D CA 1.159 55.182 54.000 0.039 0.000 0.842 83 D CB 0.170 41.036 40.800 0.111 0.000 0.948 83 D HN 0.598 nan 8.370 nan 0.000 0.472 84 N N 1.422 119.990 118.700 -0.220 0.000 2.223 84 N HA -0.124 4.607 4.740 -0.015 0.000 0.185 84 N C 1.666 177.021 175.510 -0.257 0.000 1.016 84 N CA 1.513 54.358 53.050 -0.341 0.000 0.863 84 N CB -0.537 37.393 38.487 -0.927 0.000 0.983 84 N HN 0.107 nan 8.380 nan 0.000 0.429 85 A N 0.847 123.533 122.820 -0.223 0.000 1.897 85 A HA 0.321 4.632 4.320 -0.015 0.000 0.215 85 A C 2.491 180.002 177.584 -0.121 0.000 1.181 85 A CA 1.756 53.696 52.037 -0.161 0.000 0.620 85 A CB -1.031 17.894 19.000 -0.126 0.000 0.821 85 A HN 0.479 nan 8.150 nan 0.000 0.443 86 A N 0.086 122.863 122.820 -0.072 0.000 1.902 86 A HA 0.128 4.439 4.320 -0.015 0.000 0.217 86 A C 2.509 180.034 177.584 -0.099 0.000 1.181 86 A CA 2.204 54.214 52.037 -0.045 0.000 0.623 86 A CB -1.059 17.973 19.000 0.052 0.000 0.818 86 A HN 1.033 nan 8.150 nan 0.000 0.443 87 A N -0.159 122.606 122.820 -0.092 0.000 1.877 87 A HA 0.143 4.454 4.320 -0.015 0.000 0.216 87 A C 2.513 180.003 177.584 -0.157 0.000 1.186 87 A CA 2.198 54.161 52.037 -0.124 0.000 0.620 87 A CB -1.066 17.896 19.000 -0.062 0.000 0.822 87 A HN 1.121 nan 8.150 nan 0.000 0.443 88 A N -0.464 122.276 122.820 -0.134 0.000 1.972 88 A HA -0.022 4.289 4.320 -0.015 0.000 0.219 88 A C 2.017 179.513 177.584 -0.147 0.000 1.169 88 A CA 1.540 53.502 52.037 -0.125 0.000 0.635 88 A CB -0.399 18.533 19.000 -0.113 0.000 0.810 88 A HN 0.424 nan 8.150 nan 0.000 0.446 89 I N -0.368 120.101 120.570 -0.169 0.000 2.277 89 I HA -0.146 4.015 4.170 -0.015 0.000 0.243 89 I C 2.987 178.970 176.117 -0.223 0.000 1.094 89 I CA 1.273 62.461 61.300 -0.185 0.000 1.393 89 I CB -1.591 36.289 38.000 -0.199 0.000 1.078 89 I HN 0.351 nan 8.210 nan 0.000 0.417 90 A N 1.003 123.644 122.820 -0.300 0.000 1.927 90 A HA -0.312 3.999 4.320 -0.015 0.000 0.220 90 A C 2.314 179.606 177.584 -0.486 0.000 1.185 90 A CA 2.422 54.142 52.037 -0.529 0.000 0.639 90 A CB -0.639 17.861 19.000 -0.834 0.000 0.820 90 A HN 0.293 nan 8.150 nan 0.000 0.451 91 K N -0.060 120.138 120.400 -0.336 0.000 2.152 91 K HA -0.131 4.180 4.320 -0.015 0.000 0.206 91 K C 1.992 178.508 176.600 -0.139 0.000 1.048 91 K CA 2.179 58.339 56.287 -0.211 0.000 0.933 91 K CB -0.677 31.739 32.500 -0.139 0.000 0.721 91 K HN 0.657 nan 8.250 nan 0.000 0.447 92 T N -4.025 110.448 114.554 -0.135 0.000 3.055 92 T HA 0.119 4.460 4.350 -0.015 0.000 0.265 92 T C 1.384 176.039 174.700 -0.075 0.000 1.111 92 T CA 0.788 62.833 62.100 -0.092 0.000 1.118 92 T CB -0.091 68.721 68.868 -0.093 0.000 0.909 92 T HN 0.343 nan 8.240 nan 0.000 0.501 93 G N 0.245 108.990 108.800 -0.091 0.000 2.148 93 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.203 93 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.203 93 G C -0.058 174.818 174.900 -0.040 0.000 0.993 93 G CA -0.214 44.861 45.100 -0.042 0.000 0.661 93 G HN 0.652 nan 8.290 nan 0.000 0.518 94 V N 2.079 121.948 119.914 -0.076 0.000 2.488 94 V HA 0.394 4.505 4.120 -0.015 0.000 0.277 94 V C -1.630 174.422 176.094 -0.070 0.000 1.046 94 V CA -1.291 60.970 62.300 -0.064 0.000 0.986 94 V CB 1.391 33.162 31.823 -0.087 0.000 0.989 94 V HN 0.115 nan 8.190 nan 0.000 0.475 95 P HA 0.178 nan 4.420 nan 0.000 0.270 95 P C -0.803 176.430 177.300 -0.110 0.000 1.242 95 P CA 0.396 63.445 63.100 -0.084 0.000 0.768 95 P CB 0.805 32.530 31.700 0.042 0.000 0.820 96 V N 5.647 125.358 119.914 -0.338 0.000 2.709 96 V HA 0.636 4.747 4.120 -0.015 0.000 0.308 96 V C -1.696 174.159 176.094 -0.400 0.000 1.062 96 V CA -0.777 61.432 62.300 -0.151 0.000 0.901 96 V CB 1.237 33.044 31.823 -0.028 0.000 1.003 96 V HN 0.228 nan 8.190 nan 0.000 0.425 97 F N 5.823 125.896 119.950 0.205 0.000 2.676 97 F HA 0.888 5.406 4.527 -0.015 0.000 0.371 97 F C 0.220 176.154 175.800 0.225 0.000 1.141 97 F CA 0.094 58.261 58.000 0.278 0.000 1.133 97 F CB 1.799 40.873 39.000 0.123 0.000 1.376 97 F HN 0.827 nan 8.300 nan 0.000 0.491 98 A N 3.006 126.083 122.820 0.429 0.000 2.565 98 A HA 0.735 5.046 4.320 -0.015 0.000 0.298 98 A C -2.100 175.744 177.584 0.433 0.000 1.062 98 A CA -0.803 51.374 52.037 0.234 0.000 0.723 98 A CB 0.656 19.770 19.000 0.189 0.000 1.282 98 A HN 0.793 nan 8.150 nan 0.000 0.400 99 W N 1.234 122.640 121.300 0.176 0.000 3.213 99 W HA 0.721 5.371 4.660 -0.016 0.000 0.318 99 W C -0.741 175.876 176.519 0.163 0.000 1.248 99 W CA -0.880 56.554 57.345 0.149 0.000 1.187 99 W CB 1.044 30.587 29.460 0.139 0.000 1.403 99 W HN 0.756 nan 8.180 nan 0.000 0.556 100 K N 1.681 122.281 120.400 0.332 0.000 2.412 100 K HA 0.430 4.741 4.320 -0.015 0.000 0.281 100 K C 0.894 177.718 176.600 0.372 0.000 1.027 100 K CA 1.063 57.522 56.287 0.287 0.000 0.989 100 K CB 0.263 32.925 32.500 0.271 0.000 0.935 100 K HN 1.403 nan 8.250 nan 0.000 0.475 101 G N 2.964 111.972 108.800 0.347 0.000 2.203 101 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.231 101 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.231 101 G C -0.473 174.549 174.900 0.204 0.000 1.058 101 G CA -0.126 45.212 45.100 0.396 0.000 0.781 101 G HN 0.708 nan 8.290 nan 0.000 0.496 102 E N 0.803 120.923 120.200 -0.134 0.000 2.404 102 E HA 0.430 4.771 4.350 -0.015 0.000 0.261 102 E C 1.355 177.909 176.600 -0.076 0.000 1.074 102 E CA 0.561 56.853 56.400 -0.181 0.000 0.917 102 E CB 0.612 30.029 29.700 -0.471 0.000 0.965 102 E HN 0.493 nan 8.360 nan 0.000 0.433 103 T N -0.860 113.729 114.554 0.058 0.000 2.847 103 T HA 0.092 4.433 4.350 -0.015 0.000 0.279 103 T C 0.622 175.339 174.700 0.027 0.000 0.984 103 T CA -0.867 61.253 62.100 0.032 0.000 0.988 103 T CB 0.907 69.828 68.868 0.088 0.000 1.040 103 T HN 0.230 nan 8.240 nan 0.000 0.528 104 D N 0.128 120.536 120.400 0.014 0.000 2.117 104 D HA -0.087 4.544 4.640 -0.015 0.000 0.197 104 D C 1.917 178.297 176.300 0.134 0.000 0.987 104 D CA 1.292 55.320 54.000 0.047 0.000 0.829 104 D CB -0.088 40.715 40.800 0.004 0.000 0.961 104 D HN 0.757 nan 8.370 nan 0.000 0.460 105 E N 0.502 120.768 120.200 0.110 0.000 2.051 105 E HA -0.166 4.175 4.350 -0.015 0.000 0.192 105 E C 1.978 178.690 176.600 0.186 0.000 0.991 105 E CA 0.779 57.257 56.400 0.130 0.000 0.799 105 E CB 0.087 29.842 29.700 0.091 0.000 0.748 105 E HN 0.346 nan 8.360 nan 0.000 0.449 106 E N -0.264 120.047 120.200 0.185 0.000 2.085 106 E HA -0.235 4.106 4.350 -0.015 0.000 0.194 106 E C 1.863 178.586 176.600 0.205 0.000 0.994 106 E CA 1.198 57.748 56.400 0.251 0.000 0.801 106 E CB -0.218 29.674 29.700 0.320 0.000 0.743 106 E HN 0.310 nan 8.360 nan 0.000 0.453 107 Y N 1.848 122.139 120.300 -0.015 0.000 2.097 107 Y HA -0.279 4.262 4.550 -0.015 0.000 0.282 107 Y C 2.016 177.921 175.900 0.009 0.000 1.152 107 Y CA 2.045 60.104 58.100 -0.069 0.000 1.136 107 Y CB -0.079 38.321 38.460 -0.100 0.000 0.975 107 Y HN -0.014 nan 8.280 nan 0.000 0.498 108 E N -0.904 119.351 120.200 0.091 0.000 2.058 108 E HA -0.290 4.051 4.350 -0.015 0.000 0.194 108 E C 1.893 178.493 176.600 -0.001 0.000 0.997 108 E CA 1.444 57.851 56.400 0.012 0.000 0.801 108 E CB -0.672 29.099 29.700 0.117 0.000 0.746 108 E HN 0.707 nan 8.360 nan 0.000 0.450 109 W N 0.831 122.094 121.300 -0.061 0.000 2.321 109 W HA -0.307 4.343 4.660 -0.015 0.000 0.306 109 W C 2.179 178.617 176.519 -0.135 0.000 1.217 109 W CA 1.414 58.724 57.345 -0.059 0.000 1.257 109 W CB -0.498 28.974 29.460 0.020 0.000 1.145 109 W HN 0.083 nan 8.180 nan 0.000 0.509 110 C N 0.294 119.600 119.300 0.010 0.000 2.429 110 C HA -0.208 4.243 4.460 -0.015 0.000 0.277 110 C C 2.685 177.410 174.990 -0.443 0.000 1.262 110 C CA 1.429 60.325 59.018 -0.204 0.000 1.733 110 C CB -1.461 26.260 27.740 -0.031 0.000 2.010 110 C HN 0.378 nan 8.230 nan 0.000 0.483 111 I N 1.326 121.638 120.570 -0.429 0.000 2.315 111 I HA -0.159 4.003 4.170 -0.015 0.000 0.248 111 I C 2.757 178.626 176.117 -0.414 0.000 1.117 111 I CA 1.436 62.486 61.300 -0.417 0.000 1.404 111 I CB -0.709 37.043 38.000 -0.413 0.000 1.071 111 I HN 0.249 nan 8.210 nan 0.000 0.419 112 A N 0.637 123.215 122.820 -0.404 0.000 1.978 112 A HA -0.231 4.080 4.320 -0.015 0.000 0.220 112 A C 2.223 179.491 177.584 -0.525 0.000 1.170 112 A CA 1.445 53.262 52.037 -0.367 0.000 0.636 112 A CB -0.430 18.409 19.000 -0.268 0.000 0.810 112 A HN 0.415 nan 8.150 nan 0.000 0.448 113 Q N -0.315 118.988 119.800 -0.829 0.000 2.364 113 Q HA -0.100 4.231 4.340 -0.015 0.000 0.207 113 Q C 2.009 177.590 176.000 -0.697 0.000 0.970 113 Q CA 1.778 56.958 55.803 -1.038 0.000 0.888 113 Q CB -1.070 26.434 28.738 -2.056 0.000 0.951 113 Q HN 0.888 nan 8.270 nan 0.000 0.469 114 T N -2.782 111.480 114.554 -0.486 0.000 3.081 114 T HA 0.063 4.404 4.350 -0.015 0.000 0.255 114 T C 1.419 176.039 174.700 -0.132 0.000 1.113 114 T CA 0.575 62.513 62.100 -0.270 0.000 1.082 114 T CB -0.103 68.640 68.868 -0.208 0.000 0.939 114 T HN 0.127 nan 8.240 nan 0.000 0.506 115 V N -0.856 118.922 119.914 -0.226 0.000 3.271 115 V HA 0.493 4.604 4.120 -0.015 0.000 0.327 115 V C 0.062 176.103 176.094 -0.087 0.000 1.389 115 V CA -0.703 61.483 62.300 -0.189 0.000 1.156 115 V CB -1.323 30.185 31.823 -0.527 0.000 1.103 115 V HN 0.677 nan 8.190 nan 0.000 0.453 116 K N -1.349 119.017 120.400 -0.057 0.000 2.548 116 K HA 0.731 5.042 4.320 -0.015 0.000 0.282 116 K C 0.426 176.984 176.600 -0.071 0.000 1.006 116 K CA -0.430 55.854 56.287 -0.006 0.000 0.892 116 K CB 1.385 33.855 32.500 -0.050 0.000 1.499 116 K HN 0.839 nan 8.250 nan 0.000 0.433 117 G N 0.069 108.856 108.800 -0.021 0.000 2.157 117 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.239 117 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.239 117 G C -0.437 174.395 174.900 -0.114 0.000 0.982 117 G CA 0.074 45.123 45.100 -0.085 0.000 0.650 117 G HN 0.394 nan 8.290 nan 0.000 0.527 118 F N 2.098 122.040 119.950 -0.014 0.000 2.390 118 F HA 0.543 5.061 4.527 -0.015 0.000 0.307 118 F C 1.729 177.530 175.800 0.002 0.000 1.227 118 F CA 0.260 58.257 58.000 -0.006 0.000 1.179 118 F CB 0.478 39.466 39.000 -0.021 0.000 1.280 118 F HN 0.289 nan 8.300 nan 0.000 0.548 119 S N 0.275 116.107 115.700 0.220 0.000 2.587 119 S HA 0.496 4.957 4.470 -0.015 0.000 0.260 119 S C 0.701 175.368 174.600 0.112 0.000 1.353 119 S CA -0.349 57.927 58.200 0.127 0.000 0.995 119 S CB 0.480 63.741 63.200 0.102 0.000 0.912 119 S HN 1.498 nan 8.310 nan 0.000 0.568 120 G N 1.876 110.722 108.800 0.076 0.000 2.556 120 G HA2 -0.368 3.583 3.960 -0.015 0.000 0.283 120 G HA3 -0.368 3.583 3.960 -0.015 0.000 0.283 120 G C 0.201 175.136 174.900 0.058 0.000 1.177 120 G CA 0.651 45.787 45.100 0.061 0.000 0.978 120 G HN 1.301 nan 8.290 nan 0.000 0.554 121 D N 1.582 122.012 120.400 0.051 0.000 2.378 121 D HA 0.349 4.980 4.640 -0.015 0.000 0.227 121 D C 1.866 178.201 176.300 0.058 0.000 1.012 121 D CA 1.468 55.494 54.000 0.043 0.000 0.905 121 D CB -0.629 40.188 40.800 0.029 0.000 0.895 121 D HN 2.270 nan 8.370 nan 0.000 0.532 122 G N -0.386 108.470 108.800 0.094 0.000 2.159 122 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.256 122 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.256 122 G C -0.033 174.994 174.900 0.212 0.000 0.977 122 G CA 0.326 45.515 45.100 0.148 0.000 0.652 122 G HN 0.421 nan 8.290 nan 0.000 0.531 123 L N 1.577 122.858 121.223 0.097 0.000 2.331 123 L HA 0.564 4.895 4.340 -0.015 0.000 0.275 123 L C -1.636 175.065 176.870 -0.282 0.000 1.022 123 L CA -2.517 52.323 54.840 -0.001 0.000 0.812 123 L CB 1.858 43.890 42.059 -0.045 0.000 1.257 123 L HN -0.089 nan 8.230 nan 0.000 0.435 124 P HA 0.120 nan 4.420 nan 0.000 0.274 124 P C -0.915 176.129 177.300 -0.427 0.000 1.246 124 P CA -0.255 62.410 63.100 -0.725 0.000 0.795 124 P CB 0.759 32.210 31.700 -0.414 0.000 1.006 125 N N -0.990 117.488 118.700 -0.370 0.000 2.143 125 N HA 0.180 4.911 4.740 -0.015 0.000 0.229 125 N C -0.292 175.166 175.510 -0.087 0.000 1.294 125 N CA 0.001 52.912 53.050 -0.232 0.000 0.883 125 N CB 0.285 38.770 38.487 -0.004 0.000 1.148 125 N HN 0.144 nan 8.380 nan 0.000 0.511 126 M N 0.856 120.375 119.600 -0.134 0.000 2.413 126 M HA 0.447 4.918 4.480 -0.015 0.000 0.287 126 M C -1.587 174.637 176.300 -0.127 0.000 1.186 126 M CA -0.501 54.761 55.300 -0.063 0.000 0.927 126 M CB 2.318 34.893 32.600 -0.040 0.000 1.715 126 M HN -0.032 nan 8.290 nan 0.000 0.478 127 I N 3.004 123.506 120.570 -0.113 0.000 2.406 127 I HA 0.482 4.643 4.170 -0.015 0.000 0.290 127 I C -0.908 175.119 176.117 -0.150 0.000 0.999 127 I CA -0.727 60.482 61.300 -0.152 0.000 1.124 127 I CB 2.206 40.116 38.000 -0.150 0.000 1.289 127 I HN 0.528 nan 8.210 nan 0.000 0.441 128 L N 6.400 127.499 121.223 -0.207 0.000 2.298 128 L HA 0.517 4.848 4.340 -0.015 0.000 0.284 128 L C -1.174 175.540 176.870 -0.259 0.000 1.013 128 L CA -0.150 54.572 54.840 -0.198 0.000 0.824 128 L CB 1.014 42.970 42.059 -0.172 0.000 1.221 128 L HN 0.518 nan 8.230 nan 0.000 0.418 129 D N 2.492 122.785 120.400 -0.178 0.000 2.490 129 D HA 0.374 5.005 4.640 -0.015 0.000 0.232 129 D C -1.571 174.649 176.300 -0.134 0.000 1.053 129 D CA -0.164 53.728 54.000 -0.179 0.000 0.914 129 D CB 2.283 42.991 40.800 -0.153 0.000 1.431 129 D HN 0.394 nan 8.370 nan 0.000 0.483 130 D N 0.656 120.968 120.400 -0.146 0.000 2.358 130 D HA 0.442 5.073 4.640 -0.015 0.000 0.253 130 D C 0.595 176.736 176.300 -0.265 0.000 1.288 130 D CA -0.094 53.817 54.000 -0.149 0.000 0.950 130 D CB 0.288 41.028 40.800 -0.100 0.000 1.197 130 D HN 0.588 nan 8.370 nan 0.000 0.550 131 G N 1.966 110.531 108.800 -0.391 0.000 2.195 131 G HA2 -0.083 3.868 3.960 -0.015 0.000 0.224 131 G HA3 -0.083 3.868 3.960 -0.015 0.000 0.224 131 G C 1.081 175.867 174.900 -0.190 0.000 0.990 131 G CA 0.492 45.196 45.100 -0.660 0.000 0.639 131 G HN 1.557 nan 8.290 nan 0.000 0.514 132 G N -0.390 108.359 108.800 -0.084 0.000 2.213 132 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.236 132 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.236 132 G C 0.812 175.747 174.900 0.057 0.000 0.991 132 G CA 0.992 46.091 45.100 -0.001 0.000 0.629 132 G HN 0.617 nan 8.290 nan 0.000 0.517 133 D N 0.045 120.519 120.400 0.123 0.000 2.097 133 D HA -0.039 4.593 4.640 -0.015 0.000 0.195 133 D C 2.466 178.781 176.300 0.025 0.000 0.989 133 D CA 1.400 55.485 54.000 0.142 0.000 0.827 133 D CB -0.180 40.777 40.800 0.262 0.000 0.966 133 D HN 0.459 nan 8.370 nan 0.000 0.456 134 L N 0.620 121.813 121.223 -0.049 0.000 2.093 134 L HA -0.086 4.245 4.340 -0.015 0.000 0.208 134 L C 2.081 178.887 176.870 -0.106 0.000 1.085 134 L CA 1.667 56.433 54.840 -0.123 0.000 0.755 134 L CB -0.898 41.043 42.059 -0.197 0.000 0.904 134 L HN -0.072 nan 8.230 nan 0.000 0.435 135 T N 0.300 114.804 114.554 -0.082 0.000 2.674 135 T HA -0.145 4.196 4.350 -0.015 0.000 0.265 135 T C 1.704 176.381 174.700 -0.039 0.000 1.039 135 T CA 1.690 63.747 62.100 -0.071 0.000 1.150 135 T CB -0.355 68.473 68.868 -0.067 0.000 0.864 135 T HN 0.373 nan 8.240 nan 0.000 0.427 136 N N 1.164 119.857 118.700 -0.010 0.000 2.166 136 N HA -0.025 4.706 4.740 -0.015 0.000 0.186 136 N C 1.734 177.256 175.510 0.021 0.000 1.019 136 N CA 0.589 53.645 53.050 0.011 0.000 0.856 136 N CB -0.589 37.917 38.487 0.032 0.000 0.993 136 N HN 0.234 nan 8.380 nan 0.000 0.426 137 L N 0.642 121.874 121.223 0.014 0.000 2.027 137 L HA -0.063 4.268 4.340 -0.015 0.000 0.206 137 L C 2.034 178.968 176.870 0.106 0.000 1.074 137 L CA 1.198 56.070 54.840 0.053 0.000 0.745 137 L CB -0.495 41.566 42.059 0.005 0.000 0.898 137 L HN -0.116 nan 8.230 nan 0.000 0.433 138 V N -0.090 119.821 119.914 -0.005 0.000 2.295 138 V HA -0.311 3.800 4.120 -0.015 0.000 0.246 138 V C 2.435 178.564 176.094 0.059 0.000 1.049 138 V CA 2.285 64.580 62.300 -0.009 0.000 1.024 138 V CB -0.440 31.310 31.823 -0.121 0.000 0.648 138 V HN 0.420 nan 8.190 nan 0.000 0.447 139 I N 0.009 120.590 120.570 0.019 0.000 2.163 139 I HA -0.194 3.967 4.170 -0.015 0.000 0.240 139 I C 2.200 178.334 176.117 0.029 0.000 1.081 139 I CA 1.662 62.971 61.300 0.014 0.000 1.353 139 I CB -0.477 37.521 38.000 -0.004 0.000 1.054 139 I HN 0.311 nan 8.210 nan 0.000 0.407 140 D N 0.474 120.894 120.400 0.034 0.000 2.194 140 D HA -0.049 4.582 4.640 -0.015 0.000 0.204 140 D C 1.997 178.307 176.300 0.017 0.000 0.964 140 D CA 1.081 55.094 54.000 0.022 0.000 0.846 140 D CB 0.009 40.819 40.800 0.017 0.000 0.962 140 D HN 0.298 nan 8.370 nan 0.000 0.490 141 R N -1.170 119.363 120.500 0.055 0.000 2.476 141 R HA 0.161 4.492 4.340 -0.015 0.000 0.276 141 R C -0.103 176.093 176.300 -0.173 0.000 0.941 141 R CA -0.066 56.012 56.100 -0.037 0.000 1.088 141 R CB 0.842 31.130 30.300 -0.021 0.000 1.216 141 R HN 0.104 nan 8.270 nan 0.000 0.533 142 Y N 0.256 120.528 120.300 -0.047 0.000 2.501 142 Y HA 0.232 4.773 4.550 -0.015 0.000 0.331 142 Y C -1.768 174.102 175.900 -0.050 0.000 0.950 142 Y CA -1.879 56.190 58.100 -0.051 0.000 1.120 142 Y CB 1.251 39.673 38.460 -0.063 0.000 1.154 142 Y HN -0.036 nan 8.280 nan 0.000 0.630 143 P HA -0.219 nan 4.420 nan 0.000 0.217 143 P C 0.952 178.260 177.300 0.013 0.000 1.148 143 P CA 1.600 64.709 63.100 0.016 0.000 0.828 143 P CB 0.536 32.230 31.700 -0.010 0.000 0.783 144 E N -0.892 119.318 120.200 0.017 0.000 2.204 144 E HA -0.146 4.195 4.350 -0.015 0.000 0.195 144 E C 1.917 178.521 176.600 0.007 0.000 0.990 144 E CA 0.578 56.984 56.400 0.010 0.000 0.821 144 E CB -0.387 29.320 29.700 0.013 0.000 0.750 144 E HN 0.142 nan 8.360 nan 0.000 0.477 145 L N 0.122 121.364 121.223 0.032 0.000 2.209 145 L HA -0.078 4.253 4.340 -0.015 0.000 0.207 145 L C 2.127 178.957 176.870 -0.067 0.000 1.094 145 L CA 0.875 55.706 54.840 -0.016 0.000 0.790 145 L CB -0.131 41.928 42.059 -0.001 0.000 0.932 145 L HN -0.096 nan 8.230 nan 0.000 0.447 146 V N 1.112 121.002 119.914 -0.040 0.000 2.250 146 V HA -0.278 3.833 4.120 -0.015 0.000 0.253 146 V C -0.229 175.812 176.094 -0.088 0.000 1.065 146 V CA 2.534 64.799 62.300 -0.058 0.000 1.039 146 V CB -1.707 30.100 31.823 -0.028 0.000 0.647 146 V HN 0.384 nan 8.190 nan 0.000 0.446 147 P HA -0.027 nan 4.420 nan 0.000 0.226 147 P C 1.333 178.525 177.300 -0.180 0.000 1.153 147 P CA 1.821 64.866 63.100 -0.091 0.000 0.777 147 P CB -0.141 31.526 31.700 -0.054 0.000 0.794 148 K N -0.557 119.708 120.400 -0.226 0.000 2.418 148 K HA 0.068 4.379 4.320 -0.015 0.000 0.195 148 K C 0.806 177.026 176.600 -0.633 0.000 1.035 148 K CA 0.575 56.635 56.287 -0.378 0.000 1.003 148 K CB -0.985 31.368 32.500 -0.245 0.000 0.793 148 K HN 0.116 nan 8.250 nan 0.000 0.494 149 I N 0.924 121.229 120.570 -0.441 0.000 2.325 149 I HA 0.278 4.439 4.170 -0.015 0.000 0.291 149 I C 0.382 176.308 176.117 -0.319 0.000 1.019 149 I CA -0.760 60.316 61.300 -0.373 0.000 1.302 149 I CB 1.226 39.106 38.000 -0.199 0.000 1.401 149 I HN 0.168 nan 8.210 nan 0.000 0.485 150 F N 3.906 123.867 119.950 0.017 0.000 2.664 150 F HA 0.379 4.897 4.527 -0.015 0.000 0.296 150 F C 1.382 177.184 175.800 0.004 0.000 1.125 150 F CA -0.035 57.978 58.000 0.021 0.000 1.444 150 F CB -0.285 38.746 39.000 0.051 0.000 1.114 150 F HN 0.486 nan 8.300 nan 0.000 0.576 151 G N -0.435 108.441 108.800 0.127 0.000 2.547 151 G HA2 0.555 4.506 3.960 -0.015 0.000 0.291 151 G HA3 0.555 4.506 3.960 -0.015 0.000 0.291 151 G C -1.842 173.039 174.900 -0.031 0.000 1.471 151 G CA -0.750 44.364 45.100 0.023 0.000 0.798 151 G HN -0.089 nan 8.290 nan 0.000 0.504 152 I N 1.185 121.715 120.570 -0.066 0.000 2.509 152 I HA 0.518 4.679 4.170 -0.015 0.000 0.293 152 I C 0.188 176.243 176.117 -0.102 0.000 1.020 152 I CA -0.872 60.375 61.300 -0.088 0.000 1.088 152 I CB 2.433 40.378 38.000 -0.092 0.000 1.267 152 I HN 0.586 nan 8.210 nan 0.000 0.430 153 S N 3.671 119.313 115.700 -0.097 0.000 2.482 153 S HA 0.691 5.152 4.470 -0.015 0.000 0.303 153 S C -0.802 173.748 174.600 -0.083 0.000 1.091 153 S CA -0.691 57.456 58.200 -0.089 0.000 1.057 153 S CB 2.149 65.309 63.200 -0.066 0.000 1.031 153 S HN 0.563 nan 8.310 nan 0.000 0.485 154 E N 1.034 121.185 120.200 -0.082 0.000 2.218 154 E HA 0.342 4.683 4.350 -0.015 0.000 0.263 154 E C 0.354 176.928 176.600 -0.044 0.000 0.879 154 E CA -0.572 55.780 56.400 -0.081 0.000 0.762 154 E CB 1.780 31.412 29.700 -0.113 0.000 1.166 154 E HN 0.765 nan 8.360 nan 0.000 0.415 155 E N 2.613 122.803 120.200 -0.017 0.000 2.152 155 E HA 0.006 4.347 4.350 -0.015 0.000 0.192 155 E C 0.010 176.620 176.600 0.016 0.000 0.983 155 E CA 0.918 57.342 56.400 0.041 0.000 0.818 155 E CB 0.320 30.081 29.700 0.100 0.000 0.758 155 E HN 0.376 nan 8.360 nan 0.000 0.467 156 T N -1.677 112.852 114.554 -0.042 0.000 2.906 156 T HA 0.249 4.590 4.350 -0.015 0.000 0.295 156 T C 0.649 175.313 174.700 -0.059 0.000 1.061 156 T CA -0.137 61.931 62.100 -0.053 0.000 1.000 156 T CB 1.571 70.371 68.868 -0.113 0.000 1.103 156 T HN 0.034 nan 8.240 nan 0.000 0.486 157 T N 2.182 116.724 114.554 -0.021 0.000 2.635 157 T HA -0.143 4.198 4.350 -0.015 0.000 0.267 157 T C 2.013 176.708 174.700 -0.008 0.000 1.040 157 T CA 2.352 64.457 62.100 0.008 0.000 1.156 157 T CB -0.656 68.230 68.868 0.028 0.000 0.863 157 T HN 0.743 nan 8.240 nan 0.000 0.430 158 T N 1.236 115.758 114.554 -0.052 0.000 2.665 158 T HA -0.105 4.236 4.350 -0.015 0.000 0.268 158 T C 2.260 176.922 174.700 -0.063 0.000 1.035 158 T CA 1.492 63.562 62.100 -0.049 0.000 1.151 158 T CB -0.998 67.790 68.868 -0.133 0.000 0.862 158 T HN 0.564 nan 8.240 nan 0.000 0.438 159 G N 0.647 109.351 108.800 -0.160 0.000 2.422 159 G HA2 -0.156 3.795 3.960 -0.015 0.000 0.218 159 G HA3 -0.156 3.795 3.960 -0.015 0.000 0.218 159 G C 1.715 176.572 174.900 -0.072 0.000 1.146 159 G CA 0.780 45.805 45.100 -0.125 0.000 0.769 159 G HN 0.439 nan 8.290 nan 0.000 0.547 160 V N 1.003 120.889 119.914 -0.047 0.000 2.307 160 V HA -0.152 3.959 4.120 -0.015 0.000 0.245 160 V C 2.836 178.978 176.094 0.079 0.000 1.045 160 V CA 2.040 64.329 62.300 -0.019 0.000 1.024 160 V CB -0.308 31.539 31.823 0.041 0.000 0.651 160 V HN 0.349 nan 8.190 nan 0.000 0.449 161 K N 0.332 120.802 120.400 0.116 0.000 2.103 161 K HA -0.244 4.067 4.320 -0.015 0.000 0.207 161 K C 1.973 178.640 176.600 0.112 0.000 1.048 161 K CA 1.853 58.232 56.287 0.153 0.000 0.930 161 K CB -0.558 32.008 32.500 0.109 0.000 0.716 161 K HN 0.480 nan 8.250 nan 0.000 0.444 162 N N 1.459 120.196 118.700 0.062 0.000 2.120 162 N HA -0.129 4.602 4.740 -0.015 0.000 0.188 162 N C 1.783 177.294 175.510 0.002 0.000 1.024 162 N CA 0.900 53.977 53.050 0.044 0.000 0.852 162 N CB -0.113 38.401 38.487 0.045 0.000 1.003 162 N HN 0.091 nan 8.380 nan 0.000 0.424 163 L N -0.994 120.191 121.223 -0.063 0.000 2.017 163 L HA -0.177 4.154 4.340 -0.015 0.000 0.208 163 L C 1.787 178.562 176.870 -0.159 0.000 1.073 163 L CA 1.137 55.880 54.840 -0.162 0.000 0.745 163 L CB -0.628 41.248 42.059 -0.306 0.000 0.894 163 L HN 0.252 nan 8.230 nan 0.000 0.432 164 Y N -0.038 120.245 120.300 -0.027 0.000 2.293 164 Y HA -0.213 4.328 4.550 -0.015 0.000 0.291 164 Y C 2.640 178.533 175.900 -0.011 0.000 1.137 164 Y CA 1.159 59.245 58.100 -0.023 0.000 1.202 164 Y CB -0.347 38.103 38.460 -0.017 0.000 0.990 164 Y HN 0.090 nan 8.280 nan 0.000 0.537 165 K N 0.517 121.000 120.400 0.138 0.000 2.002 165 K HA -0.202 4.109 4.320 -0.015 0.000 0.209 165 K C 2.208 178.838 176.600 0.051 0.000 1.048 165 K CA 1.448 57.785 56.287 0.083 0.000 0.930 165 K CB -0.099 32.441 32.500 0.067 0.000 0.714 165 K HN 0.213 nan 8.250 nan 0.000 0.438 166 R N 0.424 120.941 120.500 0.028 0.000 2.083 166 R HA -0.173 4.158 4.340 -0.015 0.000 0.237 166 R C 2.438 178.744 176.300 0.010 0.000 1.137 166 R CA 1.441 57.547 56.100 0.010 0.000 0.951 166 R CB -0.511 29.783 30.300 -0.010 0.000 0.851 166 R HN 0.189 nan 8.270 nan 0.000 0.434 167 L N 1.109 122.337 121.223 0.007 0.000 1.989 167 L HA -0.213 4.118 4.340 -0.015 0.000 0.211 167 L C 2.346 179.236 176.870 0.034 0.000 1.071 167 L CA 2.346 57.194 54.840 0.013 0.000 0.749 167 L CB -0.701 41.365 42.059 0.011 0.000 0.890 167 L HN 0.212 nan 8.230 nan 0.000 0.431 168 S N -1.586 114.146 115.700 0.054 0.000 2.469 168 S HA -0.183 4.278 4.470 -0.015 0.000 0.238 168 S C 1.747 176.364 174.600 0.029 0.000 0.998 168 S CA 1.121 59.348 58.200 0.045 0.000 0.957 168 S CB -0.541 62.690 63.200 0.052 0.000 0.764 168 S HN 0.579 nan 8.310 nan 0.000 0.514 169 K N 0.441 120.856 120.400 0.025 0.000 2.372 169 K HA 0.314 4.625 4.320 -0.015 0.000 0.200 169 K C 1.101 177.708 176.600 0.013 0.000 1.022 169 K CA 0.293 56.590 56.287 0.017 0.000 1.125 169 K CB 0.104 32.613 32.500 0.015 0.000 0.855 169 K HN 0.478 nan 8.250 nan 0.000 0.524 170 G N 2.197 111.006 108.800 0.014 0.000 2.168 170 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.257 170 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.257 170 G C 0.194 175.098 174.900 0.007 0.000 0.997 170 G CA 0.367 45.473 45.100 0.010 0.000 0.708 170 G HN 0.315 nan 8.290 nan 0.000 0.520 171 N N -0.556 118.147 118.700 0.005 0.000 2.276 171 N HA 0.238 4.969 4.740 -0.015 0.000 0.212 171 N C 0.197 175.705 175.510 -0.004 0.000 1.127 171 N CA 0.001 53.052 53.050 0.001 0.000 0.834 171 N CB 0.567 39.055 38.487 0.002 0.000 1.014 171 N HN 0.459 nan 8.380 nan 0.000 0.491 172 L N 2.738 123.958 121.223 -0.006 0.000 2.297 172 L HA 0.420 4.751 4.340 -0.015 0.000 0.277 172 L C -1.895 174.974 176.870 -0.003 0.000 1.040 172 L CA -1.544 53.287 54.840 -0.014 0.000 0.867 172 L CB 1.251 43.291 42.059 -0.032 0.000 1.244 172 L HN -0.109 nan 8.230 nan 0.000 0.433 173 P HA 0.178 nan 4.420 nan 0.000 0.261 173 P C -0.144 177.161 177.300 0.008 0.000 1.268 173 P CA 0.404 63.506 63.100 0.004 0.000 0.833 173 P CB 0.511 32.208 31.700 -0.004 0.000 1.231 174 I N -0.503 120.069 120.570 0.003 0.000 2.498 174 I HA 0.221 4.382 4.170 -0.015 0.000 0.290 174 I C 0.205 176.342 176.117 0.034 0.000 1.032 174 I CA -0.762 60.545 61.300 0.012 0.000 1.073 174 I CB 2.248 40.234 38.000 -0.023 0.000 1.251 174 I HN -0.310 nan 8.210 nan 0.000 0.426 175 S N 3.761 119.515 115.700 0.090 0.000 2.580 175 S HA 0.685 5.146 4.470 -0.015 0.000 0.274 175 S C -0.069 174.576 174.600 0.075 0.000 1.329 175 S CA -0.495 57.804 58.200 0.165 0.000 1.036 175 S CB 1.132 64.536 63.200 0.339 0.000 0.919 175 S HN 0.682 nan 8.310 nan 0.000 0.515 176 A N 2.931 125.799 122.820 0.080 0.000 2.401 176 A HA 0.734 5.045 4.320 -0.015 0.000 0.310 176 A C -0.712 176.852 177.584 -0.034 0.000 1.075 176 A CA -0.696 51.316 52.037 -0.042 0.000 0.746 176 A CB 0.806 19.735 19.000 -0.118 0.000 1.277 176 A HN 0.769 nan 8.150 nan 0.000 0.425 177 I N 2.467 122.965 120.570 -0.120 0.000 2.321 177 I HA 0.152 4.313 4.170 -0.015 0.000 0.291 177 I C -0.109 175.909 176.117 -0.165 0.000 0.998 177 I CA -0.651 60.574 61.300 -0.125 0.000 1.227 177 I CB 1.367 39.281 38.000 -0.143 0.000 1.368 177 I HN 0.680 nan 8.210 nan 0.000 0.466 178 N N 6.667 125.200 118.700 -0.278 0.000 2.402 178 N HA 0.075 4.806 4.740 -0.015 0.000 0.259 178 N C 0.422 175.845 175.510 -0.145 0.000 1.167 178 N CA 0.065 52.932 53.050 -0.305 0.000 0.949 178 N CB 1.253 39.365 38.487 -0.625 0.000 1.212 178 N HN 0.392 nan 8.380 nan 0.000 0.493 179 V N 3.600 123.481 119.914 -0.055 0.000 2.825 179 V HA -0.074 4.037 4.120 -0.015 0.000 0.246 179 V C 2.110 178.236 176.094 0.052 0.000 1.068 179 V CA 0.713 63.026 62.300 0.021 0.000 1.088 179 V CB -0.835 31.009 31.823 0.035 0.000 0.733 179 V HN 0.629 nan 8.190 nan 0.000 0.468 180 N N 0.620 119.341 118.700 0.036 0.000 2.132 180 N HA -0.158 4.573 4.740 -0.015 0.000 0.191 180 N C 0.535 176.097 175.510 0.086 0.000 1.015 180 N CA 1.682 54.766 53.050 0.056 0.000 0.864 180 N CB -0.039 38.473 38.487 0.042 0.000 1.006 180 N HN 0.555 nan 8.380 nan 0.000 0.430 189 D N -0.016 120.408 120.400 0.041 0.000 2.434 189 D HA 0.045 4.676 4.640 -0.015 0.000 0.288 189 D C 1.458 177.731 176.300 -0.046 0.000 1.083 189 D CA 0.450 54.474 54.000 0.039 0.000 0.903 189 D CB 0.215 41.020 40.800 0.008 0.000 1.476 189 D HN 0.308 nan 8.370 nan 0.000 0.502 190 N N 1.426 120.113 118.700 -0.022 0.000 2.272 190 N HA -0.112 4.619 4.740 -0.015 0.000 0.185 190 N C 1.928 177.363 175.510 -0.125 0.000 1.014 190 N CA 0.383 53.424 53.050 -0.016 0.000 0.870 190 N CB -0.013 38.501 38.487 0.046 0.000 0.975 190 N HN 0.260 nan 8.380 nan 0.000 0.433 191 L N -0.247 120.855 121.223 -0.200 0.000 1.988 191 L HA -0.169 4.162 4.340 -0.015 0.000 0.207 191 L C 1.843 178.560 176.870 -0.255 0.000 1.071 191 L CA 1.316 55.968 54.840 -0.313 0.000 0.744 191 L CB -0.304 41.436 42.059 -0.532 0.000 0.893 191 L HN -0.004 nan 8.230 nan 0.000 0.433 192 Y N 0.190 120.427 120.300 -0.105 0.000 2.224 192 Y HA -0.131 4.410 4.550 -0.015 0.000 0.289 192 Y C 2.521 178.294 175.900 -0.212 0.000 1.146 192 Y CA 0.970 59.001 58.100 -0.114 0.000 1.182 192 Y CB -1.467 36.961 38.460 -0.055 0.000 0.983 192 Y HN 0.226 nan 8.280 nan 0.000 0.524 193 G N -1.340 107.292 108.800 -0.280 0.000 2.404 193 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.215 193 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.215 193 G C 1.723 176.313 174.900 -0.517 0.000 1.174 193 G CA 1.222 45.835 45.100 -0.812 0.000 0.780 193 G HN 0.467 nan 8.290 nan 0.000 0.537 194 C N -0.095 119.040 119.300 -0.276 0.000 2.450 194 C HA 0.162 4.613 4.460 -0.015 0.000 0.279 194 C C 2.757 177.732 174.990 -0.026 0.000 1.335 194 C CA 0.443 59.466 59.018 0.009 0.000 1.749 194 C CB -0.660 27.098 27.740 0.030 0.000 1.963 194 C HN 0.489 nan 8.230 nan 0.000 0.501 195 R N 1.223 121.686 120.500 -0.062 0.000 2.152 195 R HA -0.129 4.202 4.340 -0.015 0.000 0.232 195 R C 1.607 177.875 176.300 -0.053 0.000 1.117 195 R CA 1.518 57.585 56.100 -0.055 0.000 0.981 195 R CB -0.152 30.135 30.300 -0.021 0.000 0.870 195 R HN 0.634 nan 8.270 nan 0.000 0.451 196 E N -0.920 119.266 120.200 -0.023 0.000 2.340 196 E HA -0.019 4.322 4.350 -0.015 0.000 0.198 196 E C 1.581 178.206 176.600 0.042 0.000 0.961 196 E CA 0.823 57.226 56.400 0.004 0.000 0.905 196 E CB 0.534 30.249 29.700 0.024 0.000 0.884 196 E HN 0.370 nan 8.360 nan 0.000 0.491 197 S N 0.289 116.031 115.700 0.071 0.000 2.502 197 S HA 0.016 4.477 4.470 -0.015 0.000 0.215 197 S C 1.905 176.556 174.600 0.085 0.000 1.009 197 S CA -0.211 58.056 58.200 0.112 0.000 0.908 197 S CB 0.102 63.428 63.200 0.211 0.000 0.801 197 S HN 0.118 nan 8.310 nan 0.000 0.505 198 L N 2.088 123.350 121.223 0.064 0.000 2.027 198 L HA 0.120 4.451 4.340 -0.015 0.000 0.206 198 L C 2.334 179.236 176.870 0.053 0.000 1.074 198 L CA 1.582 56.452 54.840 0.051 0.000 0.745 198 L CB -0.689 41.388 42.059 0.030 0.000 0.898 198 L HN 0.199 nan 8.230 nan 0.000 0.433 199 V N -0.046 119.895 119.914 0.045 0.000 2.358 199 V HA -0.253 3.858 4.120 -0.015 0.000 0.246 199 V C 2.370 178.532 176.094 0.113 0.000 1.047 199 V CA 1.809 64.160 62.300 0.085 0.000 1.035 199 V CB -0.724 31.144 31.823 0.075 0.000 0.658 199 V HN 0.545 nan 8.190 nan 0.000 0.452 200 D N 0.669 121.130 120.400 0.101 0.000 2.133 200 D HA -0.168 4.463 4.640 -0.015 0.000 0.192 200 D C 2.167 178.515 176.300 0.079 0.000 1.001 200 D CA 1.858 55.916 54.000 0.097 0.000 0.844 200 D CB -0.505 40.349 40.800 0.089 0.000 0.944 200 D HN 0.393 nan 8.370 nan 0.000 0.447 201 G N 0.228 109.069 108.800 0.069 0.000 2.404 201 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.215 201 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.215 201 G C 1.993 176.928 174.900 0.059 0.000 1.174 201 G CA 0.710 45.843 45.100 0.056 0.000 0.780 201 G HN 0.371 nan 8.290 nan 0.000 0.537 202 I N 0.315 120.926 120.570 0.069 0.000 2.179 202 I HA -0.171 3.990 4.170 -0.015 0.000 0.242 202 I C 2.856 179.015 176.117 0.070 0.000 1.088 202 I CA 1.322 62.666 61.300 0.073 0.000 1.357 202 I CB -0.133 37.917 38.000 0.084 0.000 1.051 202 I HN 0.107 nan 8.210 nan 0.000 0.409 203 K N 0.372 120.819 120.400 0.078 0.000 2.057 203 K HA -0.117 4.194 4.320 -0.015 0.000 0.206 203 K C 2.275 178.905 176.600 0.051 0.000 1.050 203 K CA 1.166 57.494 56.287 0.067 0.000 0.935 203 K CB -0.130 32.420 32.500 0.083 0.000 0.715 203 K HN 0.257 nan 8.250 nan 0.000 0.439 204 R N 0.343 120.875 120.500 0.053 0.000 2.096 204 R HA -0.107 4.224 4.340 -0.015 0.000 0.235 204 R C 2.356 178.677 176.300 0.034 0.000 1.127 204 R CA 1.264 57.391 56.100 0.044 0.000 0.968 204 R CB -0.324 30.006 30.300 0.050 0.000 0.861 204 R HN 0.183 nan 8.270 nan 0.000 0.440 205 A N 0.427 123.268 122.820 0.034 0.000 1.873 205 A HA -0.146 4.165 4.320 -0.015 0.000 0.215 205 A C 2.127 179.726 177.584 0.025 0.000 1.186 205 A CA 2.055 54.108 52.037 0.026 0.000 0.616 205 A CB -0.359 18.659 19.000 0.031 0.000 0.823 205 A HN 0.488 nan 8.150 nan 0.000 0.442 206 T N -6.169 108.404 114.554 0.033 0.000 2.958 206 T HA 0.172 4.513 4.350 -0.015 0.000 0.256 206 T C 0.262 174.976 174.700 0.023 0.000 0.983 206 T CA 0.788 62.906 62.100 0.030 0.000 0.924 206 T CB 0.146 69.041 68.868 0.046 0.000 1.136 206 T HN 0.387 nan 8.240 nan 0.000 0.506 207 D N 0.616 121.031 120.400 0.025 0.000 3.039 207 D HA -0.140 4.491 4.640 -0.015 0.000 0.222 207 D C 0.289 176.595 176.300 0.011 0.000 1.179 207 D CA 0.526 54.535 54.000 0.015 0.000 0.880 207 D CB -1.821 38.982 40.800 0.005 0.000 1.115 207 D HN 0.501 nan 8.370 nan 0.000 0.416 208 V N 0.543 120.471 119.914 0.022 0.000 2.843 208 V HA 0.119 4.230 4.120 -0.015 0.000 0.305 208 V C 0.811 176.909 176.094 0.007 0.000 1.065 208 V CA -0.177 62.133 62.300 0.017 0.000 1.116 208 V CB 1.356 33.199 31.823 0.035 0.000 0.968 208 V HN 0.200 nan 8.190 nan 0.000 0.487 209 M N 6.092 125.683 119.600 -0.015 0.000 2.217 209 M HA 0.261 4.732 4.480 -0.015 0.000 0.354 209 M C 0.404 176.695 176.300 -0.015 0.000 1.225 209 M CA 0.218 55.499 55.300 -0.032 0.000 1.137 209 M CB 0.704 33.273 32.600 -0.051 0.000 1.576 209 M HN 0.575 nan 8.290 nan 0.000 0.461 210 I N 3.014 123.597 120.570 0.022 0.000 2.429 210 I HA 0.134 4.295 4.170 -0.015 0.000 0.247 210 I C 1.163 177.306 176.117 0.044 0.000 1.099 210 I CA 0.510 61.858 61.300 0.080 0.000 1.422 210 I CB -1.714 36.438 38.000 0.254 0.000 1.112 210 I HN 0.803 nan 8.210 nan 0.000 0.430 211 A N 0.827 123.668 122.820 0.034 0.000 2.565 211 A HA 0.326 4.637 4.320 -0.015 0.000 0.237 211 A C 1.535 179.100 177.584 -0.031 0.000 1.053 211 A CA 1.032 53.078 52.037 0.016 0.000 0.755 211 A CB -0.511 18.486 19.000 -0.005 0.000 0.980 211 A HN 0.850 nan 8.150 nan 0.000 0.506 212 G N 1.459 110.244 108.800 -0.024 0.000 2.225 212 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.254 212 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.254 212 G C 0.365 175.202 174.900 -0.105 0.000 0.988 212 G CA 0.610 45.679 45.100 -0.051 0.000 0.625 212 G HN 0.787 nan 8.290 nan 0.000 0.527 213 K N 1.103 121.423 120.400 -0.134 0.000 2.154 213 K HA 0.555 4.866 4.320 -0.015 0.000 0.264 213 K C 0.053 176.687 176.600 0.057 0.000 1.008 213 K CA -0.081 56.085 56.287 -0.202 0.000 0.937 213 K CB 0.898 33.286 32.500 -0.187 0.000 1.002 213 K HN 0.124 nan 8.250 nan 0.000 0.469 214 T N 1.624 116.363 114.554 0.308 0.000 2.767 214 T HA 0.287 4.628 4.350 -0.015 0.000 0.288 214 T C -0.333 174.387 174.700 0.035 0.000 0.963 214 T CA -0.369 61.817 62.100 0.144 0.000 1.019 214 T CB 0.182 69.109 68.868 0.098 0.000 0.923 214 T HN 0.454 nan 8.240 nan 0.000 0.468 215 C N 2.703 121.980 119.300 -0.038 0.000 2.455 215 C HA 0.607 5.058 4.460 -0.015 0.000 0.320 215 C C 0.583 175.474 174.990 -0.166 0.000 1.226 215 C CA -1.226 57.726 59.018 -0.110 0.000 1.569 215 C CB 0.423 28.134 27.740 -0.048 0.000 2.200 215 C HN 1.014 nan 8.230 nan 0.000 0.491 216 C N 4.548 123.687 119.300 -0.270 0.000 2.251 216 C HA 0.714 5.165 4.460 -0.015 0.000 0.323 216 C C -0.263 174.675 174.990 -0.087 0.000 1.241 216 C CA -0.072 58.825 59.018 -0.200 0.000 1.601 216 C CB -1.251 26.322 27.740 -0.279 0.000 2.251 216 C HN 0.748 nan 8.230 nan 0.000 0.488 217 V N 6.894 126.763 119.914 -0.076 0.000 2.347 217 V HA 0.300 4.411 4.120 -0.015 0.000 0.280 217 V C 0.176 176.258 176.094 -0.019 0.000 1.021 217 V CA -0.369 61.905 62.300 -0.042 0.000 0.847 217 V CB 0.884 32.661 31.823 -0.076 0.000 0.990 217 V HN 0.988 nan 8.190 nan 0.000 0.444 218 C N 4.813 124.121 119.300 0.013 0.000 2.265 218 C HA 0.819 5.270 4.460 -0.015 0.000 0.332 218 C C 0.909 175.918 174.990 0.031 0.000 1.248 218 C CA -0.103 58.926 59.018 0.018 0.000 1.727 218 C CB -0.658 27.097 27.740 0.025 0.000 2.348 218 C HN 1.326 nan 8.230 nan 0.000 0.519 219 G N 2.508 111.333 108.800 0.042 0.000 2.788 219 G HA2 -0.128 3.823 3.960 -0.015 0.000 0.686 219 G HA3 -0.128 3.823 3.960 -0.015 0.000 0.686 219 G C -1.074 173.902 174.900 0.126 0.000 1.147 219 G CA -0.608 44.531 45.100 0.065 0.000 0.755 219 G HN 0.830 nan 8.290 nan 0.000 0.634 220 Y N 1.921 122.193 120.300 -0.046 0.000 2.658 220 Y HA 0.492 5.032 4.550 -0.016 0.000 0.273 220 Y C 1.357 177.227 175.900 -0.050 0.000 0.992 220 Y CA 0.211 58.272 58.100 -0.065 0.000 1.105 220 Y CB 0.019 38.440 38.460 -0.065 0.000 1.188 220 Y HN 1.038 nan 8.280 nan 0.000 0.616 221 G N 0.078 108.822 108.800 -0.094 0.000 2.489 221 G HA2 -0.048 3.903 3.960 -0.015 0.000 0.271 221 G HA3 -0.048 3.903 3.960 -0.015 0.000 0.271 221 G C 0.476 175.230 174.900 -0.244 0.000 1.427 221 G CA 0.123 45.151 45.100 -0.121 0.000 1.057 221 G HN 0.306 nan 8.290 nan 0.000 0.532 222 D N -1.199 119.100 120.400 -0.168 0.000 2.182 222 D HA -0.129 4.502 4.640 -0.015 0.000 0.201 222 D C 2.653 178.828 176.300 -0.208 0.000 0.986 222 D CA 0.756 54.629 54.000 -0.213 0.000 0.847 222 D CB -0.223 40.526 40.800 -0.084 0.000 0.942 222 D HN 0.063 nan 8.370 nan 0.000 0.467 223 V N 0.662 120.502 119.914 -0.124 0.000 2.307 223 V HA -0.113 3.998 4.120 -0.015 0.000 0.245 223 V C 2.569 178.592 176.094 -0.118 0.000 1.045 223 V CA 1.973 64.225 62.300 -0.080 0.000 1.024 223 V CB -0.988 30.827 31.823 -0.013 0.000 0.651 223 V HN 0.241 nan 8.190 nan 0.000 0.449 224 G N -0.351 108.365 108.800 -0.141 0.000 2.440 224 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.218 224 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.218 224 G C 1.673 176.416 174.900 -0.261 0.000 1.154 224 G CA 0.901 45.922 45.100 -0.132 0.000 0.767 224 G HN 0.460 nan 8.290 nan 0.000 0.552 225 K N 0.030 120.095 120.400 -0.560 0.000 2.026 225 K HA -0.049 4.262 4.320 -0.015 0.000 0.208 225 K C 2.765 179.195 176.600 -0.283 0.000 1.048 225 K CA 1.040 56.927 56.287 -0.666 0.000 0.929 225 K CB -0.406 31.633 32.500 -0.768 0.000 0.713 225 K HN 0.278 nan 8.250 nan 0.000 0.439 226 G N 0.720 109.373 108.800 -0.246 0.000 2.408 226 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.217 226 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.217 226 G C 1.614 176.454 174.900 -0.101 0.000 1.150 226 G CA 0.886 45.893 45.100 -0.156 0.000 0.776 226 G HN 0.311 nan 8.290 nan 0.000 0.542 227 C N 0.912 120.156 119.300 -0.094 0.000 2.453 227 C HA 0.195 4.646 4.460 -0.015 0.000 0.277 227 C C 3.546 178.493 174.990 -0.072 0.000 1.262 227 C CA 0.839 59.819 59.018 -0.064 0.000 1.718 227 C CB -0.960 26.755 27.740 -0.043 0.000 2.031 227 C HN 0.560 nan 8.230 nan 0.000 0.480 228 A N 0.664 123.426 122.820 -0.098 0.000 1.908 228 A HA -0.011 4.300 4.320 -0.015 0.000 0.218 228 A C 2.347 179.937 177.584 0.011 0.000 1.181 228 A CA 2.288 54.235 52.037 -0.149 0.000 0.627 228 A CB -0.913 17.845 19.000 -0.404 0.000 0.818 228 A HN 0.603 nan 8.150 nan 0.000 0.445 229 A N -0.332 122.513 122.820 0.041 0.000 1.930 229 A HA 0.220 4.531 4.320 -0.015 0.000 0.217 229 A C 2.499 180.071 177.584 -0.022 0.000 1.175 229 A CA 1.925 54.010 52.037 0.080 0.000 0.627 229 A CB -0.981 18.043 19.000 0.041 0.000 0.815 229 A HN 1.031 nan 8.150 nan 0.000 0.443 230 A N 0.053 122.819 122.820 -0.090 0.000 1.865 230 A HA -0.090 4.221 4.320 -0.015 0.000 0.217 230 A C 2.176 179.606 177.584 -0.258 0.000 1.191 230 A CA 1.648 53.555 52.037 -0.218 0.000 0.623 230 A CB -0.720 18.170 19.000 -0.184 0.000 0.826 230 A HN 0.473 nan 8.150 nan 0.000 0.444 231 L N -1.095 120.063 121.223 -0.107 0.000 2.056 231 L HA -0.157 4.174 4.340 -0.015 0.000 0.207 231 L C 2.786 179.677 176.870 0.034 0.000 1.078 231 L CA 1.683 56.506 54.840 -0.027 0.000 0.749 231 L CB -0.558 41.502 42.059 0.002 0.000 0.901 231 L HN 0.448 nan 8.230 nan 0.000 0.433 232 R N 0.742 121.284 120.500 0.071 0.000 2.091 232 R HA -0.214 4.117 4.340 -0.015 0.000 0.238 232 R C 2.291 178.635 176.300 0.073 0.000 1.136 232 R CA 1.619 57.790 56.100 0.118 0.000 0.959 232 R CB -0.294 30.140 30.300 0.223 0.000 0.856 232 R HN 0.361 nan 8.270 nan 0.000 0.437 233 A N 0.457 123.280 122.820 0.005 0.000 1.940 233 A HA -0.146 4.165 4.320 -0.015 0.000 0.219 233 A C 1.612 179.315 177.584 0.199 0.000 1.176 233 A CA 1.148 53.193 52.037 0.014 0.000 0.631 233 A CB -0.509 18.419 19.000 -0.120 0.000 0.814 233 A HN 0.368 nan 8.150 nan 0.000 0.446 234 F N -0.548 119.420 119.950 0.030 0.000 2.804 234 F HA 0.328 4.854 4.527 -0.002 0.000 0.303 234 F C 1.828 177.635 175.800 0.011 0.000 1.154 234 F CA -0.078 57.933 58.000 0.018 0.000 1.401 234 F CB -0.821 38.188 39.000 0.015 0.000 1.106 234 F HN 0.383 nan 8.300 nan 0.000 0.568 235 G N 0.250 109.164 108.800 0.191 0.000 2.142 235 G HA2 -0.036 3.915 3.960 -0.015 0.000 0.225 235 G HA3 -0.036 3.915 3.960 -0.015 0.000 0.225 235 G C 0.349 175.299 174.900 0.083 0.000 1.015 235 G CA -0.048 45.116 45.100 0.107 0.000 0.716 235 G HN 0.640 nan 8.290 nan 0.000 0.508 236 A N -0.410 122.468 122.820 0.096 0.000 2.286 236 A HA 0.822 5.133 4.320 -0.015 0.000 0.286 236 A C 0.667 178.294 177.584 0.073 0.000 1.097 236 A CA 0.095 52.173 52.037 0.069 0.000 0.821 236 A CB 0.550 19.589 19.000 0.065 0.000 1.076 236 A HN 0.836 nan 8.150 nan 0.000 0.490 237 R N 1.414 121.951 120.500 0.062 0.000 2.207 237 R HA 0.502 4.833 4.340 -0.015 0.000 0.334 237 R C -1.589 174.751 176.300 0.066 0.000 1.013 237 R CA -0.265 55.877 56.100 0.070 0.000 0.858 237 R CB 0.605 30.936 30.300 0.052 0.000 1.094 237 R HN 0.451 nan 8.270 nan 0.000 0.457 238 V N 5.830 125.813 119.914 0.115 0.000 2.370 238 V HA 0.282 4.393 4.120 -0.015 0.000 0.279 238 V C -0.159 175.959 176.094 0.039 0.000 1.029 238 V CA -0.671 61.657 62.300 0.046 0.000 0.870 238 V CB 1.592 33.401 31.823 -0.023 0.000 0.984 238 V HN 0.500 nan 8.190 nan 0.000 0.451 239 V N 6.019 125.908 119.914 -0.042 0.000 2.435 239 V HA 0.472 4.583 4.120 -0.015 0.000 0.290 239 V C -0.025 176.003 176.094 -0.109 0.000 1.030 239 V CA -0.505 61.764 62.300 -0.052 0.000 0.881 239 V CB 1.941 33.732 31.823 -0.053 0.000 0.983 239 V HN 0.606 nan 8.190 nan 0.000 0.445 240 V N 4.003 123.840 119.914 -0.129 0.000 2.547 240 V HA 0.642 4.753 4.120 -0.015 0.000 0.299 240 V C 0.340 176.376 176.094 -0.096 0.000 1.040 240 V CA -0.361 61.844 62.300 -0.158 0.000 0.913 240 V CB 2.257 33.895 31.823 -0.309 0.000 0.992 240 V HN 1.031 nan 8.190 nan 0.000 0.449 241 T N 1.196 115.714 114.554 -0.059 0.000 2.885 241 T HA 0.807 5.148 4.350 -0.015 0.000 0.285 241 T C -0.815 173.876 174.700 -0.014 0.000 1.019 241 T CA -0.616 61.462 62.100 -0.037 0.000 1.010 241 T CB 2.310 71.161 68.868 -0.028 0.000 1.022 241 T HN 0.596 nan 8.240 nan 0.000 0.466 242 E N 0.736 120.931 120.200 -0.009 0.000 2.392 242 E HA 0.368 4.709 4.350 -0.015 0.000 0.279 242 E C 0.463 177.069 176.600 0.009 0.000 0.964 242 E CA -0.599 55.809 56.400 0.013 0.000 0.777 242 E CB 2.309 32.020 29.700 0.019 0.000 1.249 242 E HN 0.603 nan 8.360 nan 0.000 0.449 243 V N -2.237 117.688 119.914 0.018 0.000 3.523 243 V HA 0.294 4.405 4.120 -0.015 0.000 0.255 243 V C 0.568 176.671 176.094 0.015 0.000 1.226 243 V CA 0.226 62.534 62.300 0.014 0.000 1.092 243 V CB 0.508 32.340 31.823 0.015 0.000 0.817 243 V HN 0.399 nan 8.190 nan 0.000 0.458 244 D N 2.293 122.707 120.400 0.023 0.000 2.249 244 D HA 0.313 4.944 4.640 -0.015 0.000 0.246 244 D C -1.551 174.763 176.300 0.023 0.000 1.114 244 D CA -2.063 51.951 54.000 0.024 0.000 0.854 244 D CB 2.358 43.178 40.800 0.033 0.000 1.132 244 D HN 0.139 nan 8.370 nan 0.000 0.461 245 P HA -0.059 nan 4.420 nan 0.000 0.221 245 P C 1.824 179.135 177.300 0.019 0.000 1.150 245 P CA 0.581 63.688 63.100 0.012 0.000 0.800 245 P CB 0.643 32.348 31.700 0.007 0.000 0.787 246 I N 0.269 120.856 120.570 0.028 0.000 2.179 246 I HA -0.271 3.890 4.170 -0.015 0.000 0.242 246 I C 1.946 178.099 176.117 0.061 0.000 1.088 246 I CA 1.697 63.019 61.300 0.037 0.000 1.357 246 I CB -0.853 37.169 38.000 0.036 0.000 1.051 246 I HN -0.066 nan 8.210 nan 0.000 0.409 247 N N 0.971 119.718 118.700 0.079 0.000 2.188 247 N HA -0.085 4.646 4.740 -0.015 0.000 0.184 247 N C 1.863 177.440 175.510 0.112 0.000 1.018 247 N CA 1.283 54.423 53.050 0.151 0.000 0.858 247 N CB -0.293 38.291 38.487 0.162 0.000 0.989 247 N HN 0.325 nan 8.380 nan 0.000 0.426 248 A N 0.688 123.528 122.820 0.033 0.000 1.902 248 A HA -0.076 4.235 4.320 -0.015 0.000 0.217 248 A C 2.080 179.635 177.584 -0.048 0.000 1.181 248 A CA 0.985 53.002 52.037 -0.034 0.000 0.623 248 A CB -0.790 18.197 19.000 -0.022 0.000 0.818 248 A HN 0.242 nan 8.150 nan 0.000 0.443 249 L N 0.039 121.257 121.223 -0.009 0.000 2.046 249 L HA -0.214 4.117 4.340 -0.015 0.000 0.208 249 L C 2.530 179.401 176.870 0.001 0.000 1.077 249 L CA 2.300 57.136 54.840 -0.006 0.000 0.747 249 L CB -0.780 41.283 42.059 0.007 0.000 0.896 249 L HN 0.526 nan 8.230 nan 0.000 0.432 250 Q N -0.830 118.996 119.800 0.043 0.000 2.061 250 Q HA -0.205 4.126 4.340 -0.015 0.000 0.204 250 Q C 2.274 178.303 176.000 0.048 0.000 0.984 250 Q CA 1.742 57.604 55.803 0.098 0.000 0.846 250 Q CB -0.461 28.409 28.738 0.220 0.000 0.902 250 Q HN 0.673 nan 8.270 nan 0.000 0.421 251 A N 0.814 123.517 122.820 -0.196 0.000 1.908 251 A HA -0.213 4.098 4.320 -0.015 0.000 0.218 251 A C 2.289 179.803 177.584 -0.116 0.000 1.181 251 A CA 1.868 53.603 52.037 -0.504 0.000 0.627 251 A CB -0.600 17.817 19.000 -0.972 0.000 0.818 251 A HN 0.304 nan 8.150 nan 0.000 0.445 252 S N -0.173 115.469 115.700 -0.097 0.000 2.382 252 S HA -0.130 4.332 4.470 -0.015 0.000 0.228 252 S C 1.859 176.421 174.600 -0.062 0.000 1.027 252 S CA 1.598 59.761 58.200 -0.062 0.000 0.991 252 S CB -0.314 62.857 63.200 -0.048 0.000 0.823 252 S HN 0.490 nan 8.310 nan 0.000 0.469 253 M N 1.074 120.650 119.600 -0.040 0.000 2.476 253 M HA 0.067 4.538 4.480 -0.015 0.000 0.262 253 M C 1.182 177.449 176.300 -0.055 0.000 1.079 253 M CA 0.984 56.265 55.300 -0.033 0.000 1.104 253 M CB -0.836 31.761 32.600 -0.004 0.000 1.409 253 M HN 0.242 nan 8.290 nan 0.000 0.467 254 E N -0.430 119.728 120.200 -0.071 0.000 2.474 254 E HA 0.233 4.574 4.350 -0.015 0.000 0.195 254 E C 1.246 177.596 176.600 -0.417 0.000 1.039 254 E CA 0.550 56.863 56.400 -0.145 0.000 0.881 254 E CB 0.345 30.066 29.700 0.035 0.000 0.970 254 E HN 0.589 nan 8.360 nan 0.000 0.486 255 G N 1.054 109.647 108.800 -0.345 0.000 2.148 255 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.203 255 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.203 255 G C -0.437 174.237 174.900 -0.377 0.000 0.993 255 G CA -0.395 44.490 45.100 -0.359 0.000 0.661 255 G HN 0.135 nan 8.290 nan 0.000 0.518 256 Y N 0.624 120.864 120.300 -0.099 0.000 2.342 256 Y HA 0.603 5.143 4.550 -0.016 0.000 0.334 256 Y C 0.754 176.585 175.900 -0.115 0.000 1.067 256 Y CA -0.963 57.068 58.100 -0.114 0.000 1.128 256 Y CB 1.189 39.541 38.460 -0.179 0.000 1.200 256 Y HN 0.252 nan 8.280 nan 0.000 0.464 257 Q N 2.103 121.947 119.800 0.073 0.000 2.300 257 Q HA 0.263 4.594 4.340 -0.015 0.000 0.280 257 Q C -1.248 174.745 176.000 -0.012 0.000 1.033 257 Q CA -0.067 55.745 55.803 0.014 0.000 0.903 257 Q CB 0.569 29.310 28.738 0.006 0.000 1.195 257 Q HN 0.583 nan 8.270 nan 0.000 0.386 258 V N 3.748 123.640 119.914 -0.036 0.000 2.370 258 V HA 0.772 4.883 4.120 -0.015 0.000 0.283 258 V C -0.137 175.932 176.094 -0.041 0.000 1.023 258 V CA -0.056 62.210 62.300 -0.057 0.000 0.857 258 V CB 0.637 32.418 31.823 -0.070 0.000 0.985 258 V HN 0.910 nan 8.190 nan 0.000 0.443 259 A N 4.917 127.712 122.820 -0.041 0.000 2.533 259 A HA 0.904 5.215 4.320 -0.015 0.000 0.293 259 A C -1.215 176.349 177.584 -0.033 0.000 1.228 259 A CA -0.775 51.243 52.037 -0.032 0.000 0.689 259 A CB 1.145 20.127 19.000 -0.029 0.000 1.303 259 A HN 0.636 nan 8.150 nan 0.000 0.444 260 L N 0.469 121.676 121.223 -0.028 0.000 2.399 260 L HA 0.309 4.640 4.340 -0.015 0.000 0.266 260 L C 1.479 178.325 176.870 -0.040 0.000 1.114 260 L CA -0.718 54.105 54.840 -0.028 0.000 0.804 260 L CB 1.239 43.288 42.059 -0.017 0.000 1.146 260 L HN 0.565 nan 8.230 nan 0.000 0.451 261 V N 1.004 120.876 119.914 -0.070 0.000 2.324 261 V HA -0.250 3.861 4.120 -0.015 0.000 0.250 261 V C 2.320 178.365 176.094 -0.082 0.000 1.060 261 V CA 2.037 64.260 62.300 -0.128 0.000 1.042 261 V CB -0.686 30.907 31.823 -0.384 0.000 0.650 261 V HN 0.943 nan 8.190 nan 0.000 0.450 262 E N -0.229 119.950 120.200 -0.036 0.000 2.268 262 E HA -0.217 4.124 4.350 -0.015 0.000 0.195 262 E C 1.528 178.125 176.600 -0.004 0.000 0.995 262 E CA 1.183 57.590 56.400 0.012 0.000 0.836 262 E CB -0.539 29.176 29.700 0.025 0.000 0.763 262 E HN 0.593 nan 8.360 nan 0.000 0.491 263 D N 1.286 121.679 120.400 -0.012 0.000 2.178 263 D HA -0.094 4.537 4.640 -0.015 0.000 0.202 263 D C 1.959 178.254 176.300 -0.007 0.000 0.974 263 D CA 1.729 55.721 54.000 -0.013 0.000 0.841 263 D CB 0.277 41.066 40.800 -0.018 0.000 0.953 263 D HN 0.328 nan 8.370 nan 0.000 0.478 264 V N -1.485 118.428 119.914 -0.001 0.000 3.477 264 V HA 0.145 4.256 4.120 -0.015 0.000 0.297 264 V C 2.059 178.180 176.094 0.046 0.000 1.433 264 V CA 0.051 62.346 62.300 -0.009 0.000 1.052 264 V CB -0.328 31.460 31.823 -0.057 0.000 0.895 264 V HN 0.032 nan 8.190 nan 0.000 0.438 265 M N 1.151 120.826 119.600 0.125 0.000 2.267 265 M HA 0.067 4.538 4.480 -0.015 0.000 0.263 265 M C 1.947 178.421 176.300 0.291 0.000 1.063 265 M CA 2.434 57.915 55.300 0.303 0.000 1.090 265 M CB -0.641 32.071 32.600 0.187 0.000 1.392 265 M HN 0.310 nan 8.290 nan 0.000 0.422 266 A N 0.455 123.366 122.820 0.152 0.000 2.072 266 A HA -0.036 4.275 4.320 -0.015 0.000 0.216 266 A C 1.502 179.121 177.584 0.058 0.000 1.156 266 A CA 1.268 53.379 52.037 0.124 0.000 0.701 266 A CB -0.193 18.859 19.000 0.087 0.000 0.816 266 A HN 0.622 nan 8.150 nan 0.000 0.458 267 D N -0.351 120.051 120.400 0.003 0.000 2.423 267 D HA 0.258 4.889 4.640 -0.015 0.000 0.212 267 D C 0.870 177.035 176.300 -0.224 0.000 1.060 267 D CA 0.626 54.571 54.000 -0.093 0.000 0.872 267 D CB -0.083 40.681 40.800 -0.061 0.000 1.012 267 D HN 0.336 nan 8.370 nan 0.000 0.503 268 A N 0.732 123.416 122.820 -0.226 0.000 2.520 268 A HA 0.055 4.366 4.320 -0.015 0.000 0.245 268 A C 0.438 177.795 177.584 -0.378 0.000 1.072 268 A CA 0.188 51.973 52.037 -0.420 0.000 0.761 268 A CB 0.067 18.515 19.000 -0.922 0.000 1.004 268 A HN 0.143 nan 8.150 nan 0.000 0.499 269 H N 1.412 120.381 119.070 -0.168 0.000 2.497 269 H HA 0.304 4.852 4.556 -0.012 0.000 0.282 269 H C -0.123 175.185 175.328 -0.033 0.000 1.003 269 H CA 1.205 57.228 56.048 -0.042 0.000 1.307 269 H CB 0.147 29.903 29.762 -0.010 0.000 1.437 269 H HN 0.569 nan 8.280 nan 0.000 0.544 270 I N 0.191 120.722 120.570 -0.065 0.000 2.619 270 I HA 0.228 4.389 4.170 -0.015 0.000 0.292 270 I C -1.361 174.619 176.117 -0.229 0.000 1.100 270 I CA -0.696 60.597 61.300 -0.011 0.000 1.043 270 I CB 2.450 40.480 38.000 0.050 0.000 1.239 270 I HN -0.093 nan 8.210 nan 0.000 0.420 271 F N 5.010 124.999 119.950 0.065 0.000 2.482 271 F HA 0.671 5.189 4.527 -0.015 0.000 0.331 271 F C -0.312 175.511 175.800 0.037 0.000 1.115 271 F CA -1.002 57.017 58.000 0.032 0.000 0.955 271 F CB 2.024 41.036 39.000 0.021 0.000 1.136 271 F HN -0.050 nan 8.300 nan 0.000 0.452 272 V N 1.657 121.669 119.914 0.164 0.000 2.482 272 V HA 0.399 4.510 4.120 -0.015 0.000 0.295 272 V C -0.421 175.725 176.094 0.086 0.000 1.026 272 V CA -0.924 61.441 62.300 0.108 0.000 0.856 272 V CB 1.913 33.771 31.823 0.057 0.000 1.001 272 V HN 0.819 nan 8.190 nan 0.000 0.424 273 T N 0.044 114.650 114.554 0.087 0.000 2.767 273 T HA 0.499 4.840 4.350 -0.015 0.000 0.288 273 T C 0.548 175.282 174.700 0.056 0.000 0.963 273 T CA 0.161 62.301 62.100 0.067 0.000 1.019 273 T CB 1.370 70.279 68.868 0.070 0.000 0.923 273 T HN 0.875 nan 8.240 nan 0.000 0.468 274 T N -1.463 113.119 114.554 0.045 0.000 3.337 274 T HA 0.162 4.503 4.350 -0.015 0.000 0.299 274 T C 1.444 176.168 174.700 0.039 0.000 0.998 274 T CA 0.201 62.323 62.100 0.036 0.000 0.948 274 T CB -0.283 68.594 68.868 0.015 0.000 1.170 274 T HN 0.728 nan 8.240 nan 0.000 0.508 275 T N -2.100 112.483 114.554 0.049 0.000 3.035 275 T HA 0.392 4.733 4.350 -0.015 0.000 0.259 275 T C 2.119 176.856 174.700 0.061 0.000 1.078 275 T CA 1.010 63.140 62.100 0.050 0.000 1.132 275 T CB -0.600 68.297 68.868 0.049 0.000 0.900 275 T HN 1.241 nan 8.240 nan 0.000 0.480 276 G N 1.329 110.176 108.800 0.078 0.000 2.143 276 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.249 276 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.249 276 G C -0.082 174.891 174.900 0.121 0.000 0.981 276 G CA 0.142 45.303 45.100 0.101 0.000 0.665 276 G HN 0.798 nan 8.290 nan 0.000 0.528 277 N N 0.141 118.901 118.700 0.101 0.000 2.328 277 N HA 0.551 5.282 4.740 -0.015 0.000 0.299 277 N C -1.081 174.480 175.510 0.085 0.000 1.179 277 N CA -0.726 52.377 53.050 0.089 0.000 0.793 277 N CB 1.635 40.158 38.487 0.061 0.000 1.366 277 N HN 0.011 nan 8.380 nan 0.000 0.493 278 D N 0.077 120.518 120.400 0.069 0.000 2.312 278 D HA 0.258 4.889 4.640 -0.015 0.000 0.248 278 D C -0.588 175.731 176.300 0.032 0.000 1.086 278 D CA 0.494 54.527 54.000 0.055 0.000 0.948 278 D CB 0.477 41.300 40.800 0.038 0.000 1.162 278 D HN 0.435 nan 8.370 nan 0.000 0.446 279 D N 0.903 121.317 120.400 0.024 0.000 2.760 279 D HA -0.143 4.488 4.640 -0.015 0.000 0.244 279 D C 0.871 177.172 176.300 0.001 0.000 1.123 279 D CA 0.157 54.156 54.000 -0.002 0.000 0.719 279 D CB -0.365 40.424 40.800 -0.019 0.000 1.045 279 D HN 0.261 nan 8.370 nan 0.000 0.426 280 I N -0.695 119.880 120.570 0.009 0.000 2.556 280 I HA 0.020 4.181 4.170 -0.015 0.000 0.251 280 I C 1.330 177.438 176.117 -0.015 0.000 1.105 280 I CA 0.747 62.050 61.300 0.006 0.000 1.436 280 I CB -0.022 37.984 38.000 0.011 0.000 1.139 280 I HN 0.131 nan 8.210 nan 0.000 0.438 281 I N 2.701 123.232 120.570 -0.065 0.000 2.355 281 I HA 0.276 4.437 4.170 -0.015 0.000 0.288 281 I C 0.441 176.352 176.117 -0.345 0.000 0.999 281 I CA -0.018 61.166 61.300 -0.193 0.000 1.163 281 I CB 0.855 38.682 38.000 -0.288 0.000 1.316 281 I HN 0.173 nan 8.210 nan 0.000 0.454 282 T N 0.793 115.102 114.554 -0.409 0.000 2.831 282 T HA 0.307 4.648 4.350 -0.015 0.000 0.287 282 T C 1.175 175.345 174.700 -0.884 0.000 1.070 282 T CA -0.033 61.719 62.100 -0.581 0.000 1.010 282 T CB 1.449 70.028 68.868 -0.482 0.000 1.264 282 T HN 0.473 nan 8.240 nan 0.000 0.532 283 S N -0.185 114.988 115.700 -0.878 0.000 2.440 283 S HA -0.148 4.313 4.470 -0.015 0.000 0.240 283 S C 0.993 175.099 174.600 -0.823 0.000 1.014 283 S CA 1.383 58.761 58.200 -1.370 0.000 0.980 283 S CB -0.830 61.198 63.200 -1.954 0.000 0.775 283 S HN 0.718 nan 8.310 nan 0.000 0.499 284 D N 0.771 120.734 120.400 -0.728 0.000 2.349 284 D HA 0.110 4.741 4.640 -0.015 0.000 0.224 284 D C 1.204 177.217 176.300 -0.479 0.000 1.029 284 D CA 0.742 54.403 54.000 -0.566 0.000 0.879 284 D CB -0.088 40.352 40.800 -0.601 0.000 0.906 284 D HN 0.742 nan 8.370 nan 0.000 0.528 285 H N -1.845 117.041 119.070 -0.307 0.000 2.408 285 H HA 0.143 4.690 4.556 -0.015 0.000 0.271 285 H C 1.329 176.540 175.328 -0.195 0.000 0.957 285 H CA -0.231 55.657 56.048 -0.265 0.000 1.170 285 H CB 0.021 29.489 29.762 -0.490 0.000 1.458 285 H HN -0.082 nan 8.280 nan 0.000 0.491 286 F N 1.608 121.512 119.950 -0.076 0.000 2.115 286 F HA -0.130 4.388 4.527 -0.016 0.000 0.300 286 F C -0.674 175.104 175.800 -0.036 0.000 1.092 286 F CA 1.078 59.044 58.000 -0.057 0.000 1.245 286 F CB -1.699 37.311 39.000 0.017 0.000 0.995 286 F HN 0.197 nan 8.300 nan 0.000 0.481 287 P HA -0.089 nan 4.420 nan 0.000 0.230 287 P C 0.932 178.012 177.300 -0.367 0.000 1.158 287 P CA 1.396 64.406 63.100 -0.150 0.000 0.769 287 P CB -0.123 31.412 31.700 -0.275 0.000 0.807 288 H N -2.491 116.630 119.070 0.086 0.000 2.586 288 H HA 0.275 4.822 4.556 -0.015 0.000 0.273 288 H C 0.863 176.252 175.328 0.102 0.000 0.997 288 H CA 0.044 56.139 56.048 0.078 0.000 1.177 288 H CB -0.062 29.737 29.762 0.061 0.000 1.471 288 H HN 0.222 nan 8.280 nan 0.000 0.538 289 M N 2.361 122.067 119.600 0.177 0.000 2.238 289 M HA 0.111 4.582 4.480 -0.015 0.000 0.347 289 M C 0.877 177.282 176.300 0.174 0.000 1.173 289 M CA 0.060 55.487 55.300 0.212 0.000 1.147 289 M CB 1.075 33.796 32.600 0.201 0.000 1.547 289 M HN 0.177 nan 8.290 nan 0.000 0.455 290 R N 0.773 121.373 120.500 0.166 0.000 2.801 290 R HA 0.152 4.483 4.340 -0.015 0.000 0.273 290 R C -0.493 175.890 176.300 0.138 0.000 1.080 290 R CA -0.776 55.390 56.100 0.109 0.000 1.197 290 R CB 0.105 30.424 30.300 0.033 0.000 1.109 290 R HN 0.448 nan 8.270 nan 0.000 0.535 291 D N 0.443 120.919 120.400 0.127 0.000 2.487 291 D HA -0.022 4.609 4.640 -0.015 0.000 0.243 291 D C -0.333 176.078 176.300 0.185 0.000 1.154 291 D CA 1.006 55.107 54.000 0.167 0.000 0.876 291 D CB 0.187 41.085 40.800 0.163 0.000 1.161 291 D HN 0.602 nan 8.370 nan 0.000 0.478 292 D N 1.251 121.783 120.400 0.220 0.000 2.945 292 D HA -0.194 4.437 4.640 -0.015 0.000 0.225 292 D C -0.390 176.033 176.300 0.206 0.000 1.158 292 D CA 0.958 55.073 54.000 0.192 0.000 0.805 292 D CB -1.402 39.475 40.800 0.128 0.000 1.098 292 D HN 0.540 nan 8.370 nan 0.000 0.426 293 A N 0.196 123.159 122.820 0.239 0.000 2.531 293 A HA 0.346 4.657 4.320 -0.015 0.000 0.236 293 A C 0.765 178.534 177.584 0.308 0.000 1.062 293 A CA 0.350 52.569 52.037 0.303 0.000 0.760 293 A CB 0.332 19.586 19.000 0.423 0.000 0.995 293 A HN 0.340 nan 8.150 nan 0.000 0.501 294 I N 2.623 123.382 120.570 0.315 0.000 2.336 294 I HA 0.330 4.491 4.170 -0.015 0.000 0.292 294 I C -0.627 175.699 176.117 0.347 0.000 0.991 294 I CA -0.482 60.980 61.300 0.270 0.000 1.227 294 I CB 1.658 39.775 38.000 0.194 0.000 1.366 294 I HN 0.285 nan 8.210 nan 0.000 0.466 295 V N 6.209 126.298 119.914 0.292 0.000 2.444 295 V HA 0.491 4.602 4.120 -0.015 0.000 0.294 295 V C -0.229 175.993 176.094 0.213 0.000 1.022 295 V CA -0.470 62.001 62.300 0.286 0.000 0.850 295 V CB 1.478 33.458 31.823 0.261 0.000 0.992 295 V HN 0.996 nan 8.190 nan 0.000 0.426 296 C N 2.745 122.161 119.300 0.194 0.000 3.173 296 C HA 0.881 5.332 4.460 -0.015 0.000 0.310 296 C C -0.817 174.249 174.990 0.127 0.000 1.306 296 C CA -0.980 58.124 59.018 0.144 0.000 1.426 296 C CB 1.354 29.166 27.740 0.120 0.000 1.800 296 C HN 0.844 nan 8.230 nan 0.000 0.470 297 N N 0.033 118.796 118.700 0.105 0.000 2.269 297 N HA 0.666 5.397 4.740 -0.015 0.000 0.304 297 N C -0.564 174.986 175.510 0.067 0.000 1.072 297 N CA -0.752 52.351 53.050 0.088 0.000 0.802 297 N CB 1.757 40.300 38.487 0.093 0.000 1.348 297 N HN 0.915 nan 8.380 nan 0.000 0.484 298 I N 1.082 121.685 120.570 0.056 0.000 4.240 298 I HA 0.458 4.619 4.170 -0.015 0.000 0.331 298 I C 0.792 176.930 176.117 0.036 0.000 1.381 298 I CA -0.334 60.989 61.300 0.038 0.000 1.136 298 I CB -0.010 38.014 38.000 0.041 0.000 1.137 298 I HN 0.661 nan 8.210 nan 0.000 0.411 299 G N -0.584 108.245 108.800 0.048 0.000 2.664 299 G HA2 -0.120 3.831 3.960 -0.015 0.000 0.242 299 G HA3 -0.120 3.831 3.960 -0.015 0.000 0.242 299 G C 0.452 175.374 174.900 0.037 0.000 1.225 299 G CA 0.145 45.279 45.100 0.057 0.000 0.849 299 G HN 0.434 nan 8.290 nan 0.000 0.581 300 H N -0.110 118.910 119.070 -0.084 0.000 2.387 300 H HA 0.034 4.581 4.556 -0.015 0.000 0.299 300 H C 0.138 175.276 175.328 -0.317 0.000 1.090 300 H CA 1.130 57.030 56.048 -0.246 0.000 1.332 300 H CB -0.041 29.464 29.762 -0.428 0.000 1.386 300 H HN 0.238 nan 8.280 nan 0.000 0.516 301 F N 0.785 120.744 119.950 0.016 0.000 2.450 301 F HA 0.157 4.675 4.527 -0.015 0.000 0.332 301 F C 1.355 177.148 175.800 -0.012 0.000 1.093 301 F CA -1.074 56.902 58.000 -0.039 0.000 1.003 301 F CB 1.282 40.300 39.000 0.029 0.000 1.151 301 F HN 0.242 nan 8.300 nan 0.000 0.474 302 D N -0.790 119.733 120.400 0.204 0.000 2.263 302 D HA -0.159 4.472 4.640 -0.015 0.000 0.208 302 D C 1.230 177.603 176.300 0.122 0.000 0.971 302 D CA 1.492 55.571 54.000 0.132 0.000 0.867 302 D CB -0.494 40.369 40.800 0.104 0.000 0.929 302 D HN 0.621 nan 8.370 nan 0.000 0.492 303 T N -1.590 113.037 114.554 0.121 0.000 3.163 303 T HA -0.012 4.329 4.350 -0.015 0.000 0.260 303 T C 1.468 176.219 174.700 0.086 0.000 1.156 303 T CA 0.115 62.263 62.100 0.081 0.000 1.072 303 T CB 0.051 68.938 68.868 0.031 0.000 0.937 303 T HN 0.215 nan 8.240 nan 0.000 0.528 304 E N 0.854 121.117 120.200 0.105 0.000 2.160 304 E HA 0.007 4.348 4.350 -0.015 0.000 0.195 304 E C 0.405 177.046 176.600 0.069 0.000 0.991 304 E CA 0.727 57.178 56.400 0.085 0.000 0.810 304 E CB -0.081 29.674 29.700 0.091 0.000 0.742 304 E HN 0.629 nan 8.360 nan 0.000 0.466 305 I N 1.148 121.774 120.570 0.094 0.000 2.441 305 I HA 0.078 4.239 4.170 -0.015 0.000 0.295 305 I C 0.184 176.397 176.117 0.161 0.000 0.994 305 I CA -0.418 60.958 61.300 0.126 0.000 1.144 305 I CB 1.684 39.789 38.000 0.176 0.000 1.314 305 I HN -0.217 nan 8.210 nan 0.000 0.445 306 Q N 4.170 124.097 119.800 0.210 0.000 3.004 306 Q HA 0.097 4.428 4.340 -0.015 0.000 0.256 306 Q C 0.981 177.154 176.000 0.288 0.000 1.387 306 Q CA -0.237 55.708 55.803 0.237 0.000 0.962 306 Q CB 0.529 29.391 28.738 0.208 0.000 1.676 306 Q HN 0.634 nan 8.270 nan 0.000 0.568 307 V N 0.591 120.599 119.914 0.158 0.000 2.358 307 V HA -0.216 3.895 4.120 -0.015 0.000 0.246 307 V C 2.090 178.180 176.094 -0.007 0.000 1.047 307 V CA 2.153 64.476 62.300 0.038 0.000 1.035 307 V CB -0.655 31.193 31.823 0.042 0.000 0.658 307 V HN 0.863 nan 8.190 nan 0.000 0.452 308 G N -1.373 107.457 108.800 0.050 0.000 2.469 308 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.219 308 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.219 308 G C 1.398 176.322 174.900 0.040 0.000 1.150 308 G CA 0.936 46.054 45.100 0.030 0.000 0.763 308 G HN 0.640 nan 8.290 nan 0.000 0.561 309 W N 0.523 121.791 121.300 -0.052 0.000 2.379 309 W HA 0.040 4.690 4.660 -0.016 0.000 0.307 309 W C 2.297 178.722 176.519 -0.156 0.000 1.200 309 W CA 1.052 58.368 57.345 -0.049 0.000 1.297 309 W CB -0.288 29.195 29.460 0.039 0.000 1.140 309 W HN 0.155 nan 8.180 nan 0.000 0.507 310 L N 1.446 122.710 121.223 0.069 0.000 1.989 310 L HA -0.242 4.089 4.340 -0.015 0.000 0.211 310 L C 2.176 178.739 176.870 -0.512 0.000 1.071 310 L CA 2.378 56.975 54.840 -0.404 0.000 0.749 310 L CB -1.263 40.257 42.059 -0.898 0.000 0.890 310 L HN 0.106 nan 8.230 nan 0.000 0.431 311 E N -0.616 119.323 120.200 -0.433 0.000 2.153 311 E HA -0.177 4.164 4.350 -0.015 0.000 0.194 311 E C 2.007 178.485 176.600 -0.204 0.000 0.988 311 E CA 1.061 57.295 56.400 -0.278 0.000 0.811 311 E CB -0.259 29.347 29.700 -0.157 0.000 0.746 311 E HN 0.659 nan 8.360 nan 0.000 0.466 312 A N 1.150 123.809 122.820 -0.269 0.000 2.119 312 A HA -0.044 4.267 4.320 -0.015 0.000 0.216 312 A C 1.651 179.001 177.584 -0.391 0.000 1.152 312 A CA 0.690 52.558 52.037 -0.282 0.000 0.708 312 A CB 0.045 18.881 19.000 -0.272 0.000 0.805 312 A HN 0.120 nan 8.150 nan 0.000 0.460 313 N N -0.518 117.842 118.700 -0.568 0.000 2.197 313 N HA 0.189 4.920 4.740 -0.015 0.000 0.201 313 N C 0.413 175.707 175.510 -0.360 0.000 1.148 313 N CA 0.503 53.173 53.050 -0.634 0.000 0.883 313 N CB 0.406 38.093 38.487 -1.333 0.000 1.012 313 N HN 0.360 nan 8.380 nan 0.000 0.507 314 A N 1.220 123.896 122.820 -0.241 0.000 2.450 314 A HA 0.154 4.465 4.320 -0.015 0.000 0.255 314 A C 1.054 178.620 177.584 -0.030 0.000 1.096 314 A CA 0.074 52.073 52.037 -0.062 0.000 0.778 314 A CB 0.578 19.664 19.000 0.142 0.000 1.031 314 A HN -0.044 nan 8.150 nan 0.000 0.494 315 K N 0.627 121.013 120.400 -0.022 0.000 2.296 315 K HA 0.038 4.349 4.320 -0.015 0.000 0.200 315 K C 0.090 176.700 176.600 0.016 0.000 1.048 315 K CA 1.265 57.542 56.287 -0.017 0.000 0.966 315 K CB 0.186 32.669 32.500 -0.029 0.000 0.754 315 K HN 0.852 nan 8.250 nan 0.000 0.466 316 E N -0.851 119.378 120.200 0.048 0.000 2.340 316 E HA 0.210 4.551 4.350 -0.015 0.000 0.273 316 E C -1.330 175.331 176.600 0.101 0.000 0.891 316 E CA -0.759 55.676 56.400 0.058 0.000 0.757 316 E CB 1.989 31.710 29.700 0.034 0.000 1.231 316 E HN 0.112 nan 8.360 nan 0.000 0.439 317 H N 1.416 120.448 119.070 -0.062 0.000 2.679 317 H HA 0.525 5.072 4.556 -0.014 0.000 0.360 317 H C -1.802 173.411 175.328 -0.191 0.000 1.105 317 H CA -0.710 55.202 56.048 -0.228 0.000 1.196 317 H CB 1.443 31.082 29.762 -0.204 0.000 1.636 317 H HN 0.268 nan 8.280 nan 0.000 0.531 318 V N 4.910 124.291 119.914 -0.889 0.000 2.531 318 V HA 0.113 4.224 4.120 -0.015 0.000 0.301 318 V C 0.094 175.710 176.094 -0.796 0.000 1.034 318 V CA -0.876 60.996 62.300 -0.713 0.000 0.865 318 V CB 1.635 33.264 31.823 -0.324 0.000 0.995 318 V HN 0.790 nan 8.190 nan 0.000 0.424 319 E N 4.372 124.222 120.200 -0.584 0.000 2.166 319 E HA 0.169 4.510 4.350 -0.015 0.000 0.279 319 E C 0.527 177.029 176.600 -0.164 0.000 1.095 319 E CA -0.528 55.720 56.400 -0.252 0.000 0.888 319 E CB 0.728 30.390 29.700 -0.063 0.000 1.041 319 E HN 0.567 nan 8.360 nan 0.000 0.414 320 I N 4.278 124.769 120.570 -0.132 0.000 2.202 320 I HA -0.165 3.996 4.170 -0.015 0.000 0.242 320 I C 0.980 177.064 176.117 -0.055 0.000 1.091 320 I CA 1.607 62.854 61.300 -0.089 0.000 1.368 320 I CB -1.254 36.705 38.000 -0.069 0.000 1.058 320 I HN 0.587 nan 8.210 nan 0.000 0.410 321 K N -0.792 119.583 120.400 -0.042 0.000 2.672 321 K HA 0.440 4.751 4.320 -0.015 0.000 0.295 321 K C -3.127 173.460 176.600 -0.021 0.000 1.042 321 K CA -1.571 54.702 56.287 -0.023 0.000 0.869 321 K CB 0.784 33.276 32.500 -0.013 0.000 1.541 321 K HN -0.374 nan 8.250 nan 0.000 0.396 322 P HA 0.020 nan 4.420 nan 0.000 0.264 322 P C -0.922 176.322 177.300 -0.092 0.000 1.183 322 P CA 0.660 63.742 63.100 -0.030 0.000 0.763 322 P CB 0.423 32.124 31.700 0.002 0.000 0.807 323 Q N -1.034 118.663 119.800 -0.172 0.000 2.460 323 Q HA -0.140 4.191 4.340 -0.015 0.000 0.248 323 Q C -0.704 175.238 176.000 -0.096 0.000 0.847 323 Q CA 1.021 56.676 55.803 -0.246 0.000 1.214 323 Q CB -2.332 26.192 28.738 -0.356 0.000 1.523 323 Q HN 0.260 nan 8.270 nan 0.000 0.602 324 V N 0.858 120.747 119.914 -0.042 0.000 2.419 324 V HA 0.464 4.575 4.120 -0.015 0.000 0.287 324 V C -0.374 175.718 176.094 -0.003 0.000 1.017 324 V CA -0.718 61.580 62.300 -0.005 0.000 0.844 324 V CB 1.963 33.780 31.823 -0.010 0.000 1.011 324 V HN 0.100 nan 8.190 nan 0.000 0.429 325 D N 3.887 124.311 120.400 0.041 0.000 2.649 325 D HA 0.423 5.054 4.640 -0.015 0.000 0.249 325 D C -0.641 175.609 176.300 -0.083 0.000 1.112 325 D CA -0.631 53.353 54.000 -0.027 0.000 0.850 325 D CB 3.047 43.934 40.800 0.145 0.000 1.399 325 D HN 0.361 nan 8.370 nan 0.000 0.503 326 R N 2.523 122.856 120.500 -0.278 0.000 2.387 326 R HA 0.363 4.694 4.340 -0.015 0.000 0.314 326 R C -1.431 174.696 176.300 -0.288 0.000 0.958 326 R CA -0.546 55.466 56.100 -0.146 0.000 0.846 326 R CB 0.844 31.082 30.300 -0.104 0.000 1.147 326 R HN 0.389 nan 8.270 nan 0.000 0.447 327 Y N 1.626 121.996 120.300 0.116 0.000 2.341 327 Y HA 0.259 4.800 4.550 -0.015 0.000 0.338 327 Y C 0.086 176.029 175.900 0.071 0.000 0.965 327 Y CA -0.702 57.451 58.100 0.089 0.000 1.108 327 Y CB 2.431 40.901 38.460 0.018 0.000 1.180 327 Y HN 0.430 nan 8.280 nan 0.000 0.458 328 T N 5.205 119.847 114.554 0.147 0.000 2.743 328 T HA 0.334 4.675 4.350 -0.015 0.000 0.293 328 T C 0.312 175.000 174.700 -0.020 0.000 0.945 328 T CA -0.777 61.301 62.100 -0.036 0.000 1.030 328 T CB 0.225 69.058 68.868 -0.058 0.000 0.912 328 T HN 0.342 nan 8.240 nan 0.000 0.483 329 M N 1.890 121.457 119.600 -0.054 0.000 2.159 329 M HA 0.323 4.794 4.480 -0.015 0.000 0.293 329 M C 1.817 178.089 176.300 -0.047 0.000 1.186 329 M CA -0.874 54.408 55.300 -0.030 0.000 1.073 329 M CB -0.038 32.565 32.600 0.004 0.000 1.419 329 M HN 0.702 nan 8.290 nan 0.000 0.490 330 E N 0.941 121.121 120.200 -0.033 0.000 2.118 330 E HA -0.243 4.098 4.350 -0.015 0.000 0.195 330 E C 1.129 177.711 176.600 -0.029 0.000 0.992 330 E CA 1.752 58.133 56.400 -0.031 0.000 0.804 330 E CB 0.027 29.714 29.700 -0.022 0.000 0.741 330 E HN 0.742 nan 8.360 nan 0.000 0.458 331 N N -0.661 118.023 118.700 -0.028 0.000 2.609 331 N HA -0.047 4.684 4.740 -0.015 0.000 0.190 331 N C 1.229 176.714 175.510 -0.042 0.000 1.157 331 N CA 1.244 54.278 53.050 -0.026 0.000 0.918 331 N CB 0.043 38.517 38.487 -0.021 0.000 0.978 331 N HN 0.263 nan 8.380 nan 0.000 0.448 332 G N -0.912 107.842 108.800 -0.077 0.000 2.241 332 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.244 332 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.244 332 G C 0.192 174.947 174.900 -0.243 0.000 0.998 332 G CA 0.171 45.199 45.100 -0.119 0.000 0.621 332 G HN 0.499 nan 8.290 nan 0.000 0.519 333 R N 0.015 120.403 120.500 -0.188 0.000 2.546 333 R HA 0.638 4.969 4.340 -0.015 0.000 0.266 333 R C -0.308 175.810 176.300 -0.303 0.000 1.086 333 R CA -0.508 55.483 56.100 -0.181 0.000 1.160 333 R CB 0.397 30.697 30.300 0.001 0.000 1.138 333 R HN 0.503 nan 8.270 nan 0.000 0.567 334 H N -0.438 118.680 119.070 0.081 0.000 2.573 334 H HA 0.481 5.029 4.556 -0.014 0.000 0.351 334 H C -0.481 174.924 175.328 0.129 0.000 1.163 334 H CA -0.593 55.511 56.048 0.094 0.000 1.205 334 H CB 1.444 31.247 29.762 0.069 0.000 1.605 334 H HN 0.281 nan 8.280 nan 0.000 0.525 335 I N 2.377 123.114 120.570 0.277 0.000 2.498 335 I HA 0.302 4.463 4.170 -0.015 0.000 0.290 335 I C -0.625 175.660 176.117 0.280 0.000 1.032 335 I CA -0.529 60.923 61.300 0.254 0.000 1.073 335 I CB 1.868 39.982 38.000 0.191 0.000 1.251 335 I HN 0.352 nan 8.210 nan 0.000 0.426 336 I N 6.466 127.181 120.570 0.241 0.000 2.339 336 I HA 0.296 4.457 4.170 -0.015 0.000 0.290 336 I C -0.820 175.433 176.117 0.225 0.000 0.994 336 I CA -0.596 60.828 61.300 0.208 0.000 1.191 336 I CB 1.598 39.687 38.000 0.148 0.000 1.343 336 I HN 0.307 nan 8.210 nan 0.000 0.458 337 L N 8.310 129.687 121.223 0.257 0.000 2.307 337 L HA 0.564 4.895 4.340 -0.015 0.000 0.284 337 L C -0.932 176.039 176.870 0.169 0.000 1.023 337 L CA -0.222 54.757 54.840 0.233 0.000 0.810 337 L CB 1.244 43.477 42.059 0.291 0.000 1.231 337 L HN 0.408 nan 8.230 nan 0.000 0.423 338 L N 6.216 127.518 121.223 0.131 0.000 2.309 338 L HA 0.567 4.898 4.340 -0.015 0.000 0.282 338 L C 1.220 178.119 176.870 0.049 0.000 1.036 338 L CA -0.538 54.348 54.840 0.077 0.000 0.806 338 L CB 1.435 43.538 42.059 0.074 0.000 1.220 338 L HN 0.921 nan 8.230 nan 0.000 0.429 339 A N 3.006 125.802 122.820 -0.040 0.000 2.798 339 A HA -0.243 4.068 4.320 -0.015 0.000 0.282 339 A C 0.984 178.579 177.584 0.020 0.000 1.464 339 A CA 0.983 52.930 52.037 -0.150 0.000 0.844 339 A CB -1.487 17.479 19.000 -0.057 0.000 1.006 339 A HN 0.829 nan 8.150 nan 0.000 0.577 340 K N -3.549 116.905 120.400 0.090 0.000 3.077 340 K HA -0.266 4.045 4.320 -0.015 0.000 0.264 340 K C 1.414 178.124 176.600 0.184 0.000 1.008 340 K CA 1.622 58.023 56.287 0.191 0.000 0.740 340 K CB -2.407 30.275 32.500 0.302 0.000 1.273 340 K HN 2.422 nan 8.250 nan 0.000 0.477 341 G N -0.693 108.197 108.800 0.150 0.000 2.184 341 G HA2 -0.389 3.562 3.960 -0.015 0.000 0.264 341 G HA3 -0.389 3.562 3.960 -0.015 0.000 0.264 341 G C 0.302 175.284 174.900 0.136 0.000 0.975 341 G CA 0.877 46.060 45.100 0.139 0.000 0.642 341 G HN 0.400 nan 8.290 nan 0.000 0.536 342 R N -0.261 120.343 120.500 0.174 0.000 2.637 342 R HA 0.574 4.905 4.340 -0.015 0.000 0.269 342 R C 0.911 177.271 176.300 0.099 0.000 1.089 342 R CA -0.712 55.480 56.100 0.154 0.000 1.177 342 R CB 0.045 30.510 30.300 0.274 0.000 1.091 342 R HN 0.352 nan 8.270 nan 0.000 0.540 343 L N 0.704 121.952 121.223 0.041 0.000 2.700 343 L HA -0.039 4.292 4.340 -0.015 0.000 0.276 343 L C 1.323 178.200 176.870 0.012 0.000 1.200 343 L CA 0.408 55.251 54.840 0.005 0.000 0.951 343 L CB -0.871 41.154 42.059 -0.056 0.000 1.226 343 L HN 0.451 nan 8.230 nan 0.000 0.489 344 V N 3.662 123.591 119.914 0.025 0.000 2.548 344 V HA -0.197 3.914 4.120 -0.015 0.000 0.249 344 V C 2.243 178.347 176.094 0.017 0.000 1.055 344 V CA 1.866 64.185 62.300 0.032 0.000 1.065 344 V CB -0.456 31.398 31.823 0.051 0.000 0.681 344 V HN 1.170 nan 8.190 nan 0.000 0.462 345 N N 0.640 119.342 118.700 0.003 0.000 2.166 345 N HA -0.183 4.548 4.740 -0.015 0.000 0.186 345 N C 1.643 177.137 175.510 -0.027 0.000 1.019 345 N CA 2.209 55.260 53.050 0.001 0.000 0.856 345 N CB -0.714 37.779 38.487 0.009 0.000 0.993 345 N HN 0.513 nan 8.380 nan 0.000 0.426 346 L N -0.557 120.621 121.223 -0.076 0.000 2.249 346 L HA 0.248 4.579 4.340 -0.015 0.000 0.207 346 L C 2.525 179.393 176.870 -0.003 0.000 1.090 346 L CA 0.855 55.642 54.840 -0.088 0.000 0.802 346 L CB -0.337 41.576 42.059 -0.244 0.000 0.947 346 L HN 0.321 nan 8.230 nan 0.000 0.453 347 G N -1.631 107.182 108.800 0.021 0.000 2.453 347 G HA2 -0.136 3.815 3.960 -0.015 0.000 0.215 347 G HA3 -0.136 3.815 3.960 -0.015 0.000 0.215 347 G C 1.302 176.200 174.900 -0.005 0.000 1.147 347 G CA 0.700 45.831 45.100 0.052 0.000 0.802 347 G HN 0.400 nan 8.290 nan 0.000 0.535 348 C N -0.648 118.653 119.300 0.002 0.000 3.230 348 C HA 0.757 5.208 4.460 -0.015 0.000 0.300 348 C C 1.627 176.634 174.990 0.028 0.000 1.292 348 C CA 0.122 59.142 59.018 0.004 0.000 1.707 348 C CB -0.165 27.580 27.740 0.007 0.000 2.181 348 C HN 0.571 nan 8.230 nan 0.000 0.655 349 A N 0.118 122.958 122.820 0.033 0.000 3.891 349 A HA 0.652 4.963 4.320 -0.015 0.000 0.173 349 A C 0.705 178.314 177.584 0.042 0.000 0.735 349 A CA 0.213 52.278 52.037 0.047 0.000 0.892 349 A CB -0.245 18.788 19.000 0.054 0.000 1.601 349 A HN 0.097 nan 8.150 nan 0.000 0.796 350 S N -0.248 115.479 115.700 0.044 0.000 2.593 350 S HA 0.497 4.958 4.470 -0.015 0.000 0.236 350 S C 0.707 175.317 174.600 0.017 0.000 0.991 350 S CA 0.518 58.740 58.200 0.037 0.000 0.963 350 S CB -0.118 63.113 63.200 0.052 0.000 0.865 350 S HN 2.138 nan 8.310 nan 0.000 0.488 351 G N 1.924 110.720 108.800 -0.006 0.000 2.698 351 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.233 351 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.233 351 G C -0.800 174.134 174.900 0.057 0.000 1.352 351 G CA -0.789 44.275 45.100 -0.060 0.000 0.879 351 G HN 0.428 nan 8.290 nan 0.000 0.567 352 H N 1.296 120.353 119.070 -0.022 0.000 2.948 352 H HA 0.355 4.902 4.556 -0.016 0.000 0.351 352 H C -1.511 173.816 175.328 -0.001 0.000 1.079 352 H CA -0.190 55.851 56.048 -0.013 0.000 1.407 352 H CB -0.216 29.521 29.762 -0.041 0.000 1.373 352 H HN 0.413 nan 8.280 nan 0.000 0.605 353 P HA 0.092 nan 4.420 nan 0.000 0.274 353 P C 0.778 178.136 177.300 0.097 0.000 1.246 353 P CA -0.326 62.841 63.100 0.112 0.000 0.795 353 P CB 0.745 32.513 31.700 0.113 0.000 1.006 354 S N 0.096 115.854 115.700 0.098 0.000 2.368 354 S HA -0.239 4.222 4.470 -0.015 0.000 0.226 354 S C 1.542 176.203 174.600 0.102 0.000 1.044 354 S CA 1.541 59.794 58.200 0.090 0.000 1.062 354 S CB -1.147 62.112 63.200 0.099 0.000 0.931 354 S HN 0.525 nan 8.310 nan 0.000 0.440 355 F N 1.562 121.513 119.950 0.002 0.000 2.095 355 F HA -0.117 4.402 4.527 -0.014 0.000 0.298 355 F C 2.394 178.180 175.800 -0.023 0.000 1.104 355 F CA 1.271 59.271 58.000 0.001 0.000 1.232 355 F CB -0.673 38.340 39.000 0.022 0.000 0.987 355 F HN 0.057 nan 8.300 nan 0.000 0.475 356 V N 0.324 120.212 119.914 -0.044 0.000 2.548 356 V HA -0.232 3.879 4.120 -0.015 0.000 0.249 356 V C 2.199 178.163 176.094 -0.218 0.000 1.055 356 V CA 1.514 63.708 62.300 -0.176 0.000 1.065 356 V CB -0.248 31.544 31.823 -0.052 0.000 0.681 356 V HN 0.304 nan 8.190 nan 0.000 0.462 357 M N -0.355 119.134 119.600 -0.185 0.000 2.279 357 M HA -0.092 4.379 4.480 -0.015 0.000 0.264 357 M C 2.452 178.546 176.300 -0.344 0.000 1.062 357 M CA 1.907 56.975 55.300 -0.386 0.000 1.099 357 M CB -1.728 30.608 32.600 -0.439 0.000 1.394 357 M HN 0.502 nan 8.290 nan 0.000 0.426 358 S N 0.868 116.477 115.700 -0.151 0.000 2.383 358 S HA -0.167 4.294 4.470 -0.015 0.000 0.229 358 S C 1.736 176.345 174.600 0.016 0.000 1.030 358 S CA 1.535 59.750 58.200 0.025 0.000 1.002 358 S CB -0.112 63.164 63.200 0.126 0.000 0.829 358 S HN 0.456 nan 8.310 nan 0.000 0.467 359 N N 1.425 119.962 118.700 -0.271 0.000 2.025 359 N HA -0.086 4.645 4.740 -0.015 0.000 0.194 359 N C 2.105 177.586 175.510 -0.049 0.000 1.044 359 N CA 1.969 54.865 53.050 -0.257 0.000 0.851 359 N CB -0.864 37.418 38.487 -0.343 0.000 1.036 359 N HN 0.667 nan 8.380 nan 0.000 0.422 360 S N -0.298 115.363 115.700 -0.064 0.000 2.414 360 S HA 0.042 4.503 4.470 -0.015 0.000 0.227 360 S C 1.843 176.587 174.600 0.239 0.000 1.022 360 S CA 0.398 58.624 58.200 0.043 0.000 0.958 360 S CB -0.432 62.768 63.200 -0.001 0.000 0.797 360 S HN 0.094 nan 8.310 nan 0.000 0.493 361 F N 2.913 122.886 119.950 0.039 0.000 2.259 361 F HA 0.096 4.614 4.527 -0.015 0.000 0.298 361 F C 2.751 178.579 175.800 0.048 0.000 1.088 361 F CA 0.413 58.442 58.000 0.048 0.000 1.358 361 F CB -1.704 37.323 39.000 0.044 0.000 1.040 361 F HN 0.218 nan 8.300 nan 0.000 0.505 362 T N 0.245 114.946 114.554 0.244 0.000 2.720 362 T HA -0.176 4.165 4.350 -0.015 0.000 0.268 362 T C 1.861 176.643 174.700 0.136 0.000 1.037 362 T CA 1.445 63.646 62.100 0.169 0.000 1.144 362 T CB -0.241 68.734 68.868 0.178 0.000 0.864 362 T HN 0.153 nan 8.240 nan 0.000 0.444 363 N N 1.006 119.786 118.700 0.133 0.000 2.188 363 N HA -0.054 4.677 4.740 -0.015 0.000 0.184 363 N C 2.108 177.672 175.510 0.091 0.000 1.018 363 N CA 0.762 53.874 53.050 0.104 0.000 0.858 363 N CB -0.285 38.258 38.487 0.094 0.000 0.989 363 N HN 0.386 nan 8.380 nan 0.000 0.426 364 Q N 0.710 120.584 119.800 0.123 0.000 2.061 364 Q HA -0.074 4.257 4.340 -0.015 0.000 0.204 364 Q C 2.237 178.257 176.000 0.033 0.000 0.984 364 Q CA 0.918 56.770 55.803 0.081 0.000 0.846 364 Q CB -0.559 28.238 28.738 0.099 0.000 0.902 364 Q HN 0.206 nan 8.270 nan 0.000 0.421 365 V N 1.270 121.207 119.914 0.037 0.000 2.343 365 V HA -0.252 3.859 4.120 -0.015 0.000 0.247 365 V C 2.445 178.526 176.094 -0.022 0.000 1.051 365 V CA 1.446 63.747 62.300 0.002 0.000 1.036 365 V CB -0.578 31.256 31.823 0.018 0.000 0.654 365 V HN 0.266 nan 8.190 nan 0.000 0.451 366 L N -0.114 121.113 121.223 0.007 0.000 2.093 366 L HA -0.102 4.230 4.340 -0.015 0.000 0.208 366 L C 2.725 179.583 176.870 -0.020 0.000 1.085 366 L CA 1.383 56.218 54.840 -0.008 0.000 0.755 366 L CB -0.776 41.311 42.059 0.045 0.000 0.904 366 L HN 0.347 nan 8.230 nan 0.000 0.435 367 A N -0.470 122.342 122.820 -0.013 0.000 1.902 367 A HA -0.286 4.025 4.320 -0.015 0.000 0.217 367 A C 2.211 179.751 177.584 -0.073 0.000 1.181 367 A CA 1.859 53.867 52.037 -0.048 0.000 0.623 367 A CB -0.484 18.490 19.000 -0.043 0.000 0.818 367 A HN 0.360 nan 8.150 nan 0.000 0.443 368 Q N -0.020 119.753 119.800 -0.046 0.000 2.050 368 Q HA -0.072 4.259 4.340 -0.015 0.000 0.202 368 Q C 1.820 177.825 176.000 0.008 0.000 0.980 368 Q CA 1.792 57.577 55.803 -0.030 0.000 0.840 368 Q CB -0.446 28.269 28.738 -0.037 0.000 0.898 368 Q HN 0.707 nan 8.270 nan 0.000 0.424 369 I N 0.250 120.802 120.570 -0.029 0.000 2.163 369 I HA -0.295 3.866 4.170 -0.015 0.000 0.243 369 I C 2.283 178.412 176.117 0.020 0.000 1.085 369 I CA 1.550 62.840 61.300 -0.016 0.000 1.347 369 I CB -0.367 37.537 38.000 -0.161 0.000 1.044 369 I HN 0.283 nan 8.210 nan 0.000 0.408 370 E N 1.523 121.711 120.200 -0.020 0.000 2.038 370 E HA -0.221 4.120 4.350 -0.015 0.000 0.195 370 E C 2.122 178.707 176.600 -0.024 0.000 1.000 370 E CA 1.713 58.108 56.400 -0.008 0.000 0.803 370 E CB -0.398 29.284 29.700 -0.031 0.000 0.750 370 E HN 0.406 nan 8.360 nan 0.000 0.448 371 L N -0.224 120.913 121.223 -0.143 0.000 2.017 371 L HA -0.145 4.186 4.340 -0.015 0.000 0.208 371 L C 2.582 179.471 176.870 0.031 0.000 1.073 371 L CA 1.635 56.372 54.840 -0.173 0.000 0.745 371 L CB -0.701 41.252 42.059 -0.177 0.000 0.894 371 L HN 0.426 nan 8.230 nan 0.000 0.432 372 W N 1.012 122.254 121.300 -0.096 0.000 2.379 372 W HA -0.230 4.421 4.660 -0.015 0.000 0.307 372 W C 2.620 179.059 176.519 -0.134 0.000 1.200 372 W CA 1.804 59.089 57.345 -0.101 0.000 1.297 372 W CB -0.174 29.236 29.460 -0.084 0.000 1.140 372 W HN 0.334 nan 8.180 nan 0.000 0.507 373 S N 0.064 115.690 115.700 -0.124 0.000 2.522 373 S HA -0.071 4.390 4.470 -0.015 0.000 0.227 373 S C 0.921 175.385 174.600 -0.227 0.000 0.986 373 S CA 0.682 58.743 58.200 -0.231 0.000 0.929 373 S CB -0.589 62.581 63.200 -0.050 0.000 0.769 373 S HN 0.237 nan 8.310 nan 0.000 0.529 374 N N 1.613 120.225 118.700 -0.147 0.000 2.275 374 N HA 0.156 4.887 4.740 -0.015 0.000 0.236 374 N C 1.239 176.660 175.510 -0.149 0.000 1.154 374 N CA -0.032 52.952 53.050 -0.109 0.000 0.866 374 N CB 0.428 38.929 38.487 0.023 0.000 1.093 374 N HN 0.704 nan 8.380 nan 0.000 0.515 375 R N -0.304 119.998 120.500 -0.330 0.000 2.237 375 R HA 0.024 4.355 4.340 -0.015 0.000 0.219 375 R C -0.047 176.051 176.300 -0.336 0.000 1.080 375 R CA 1.183 57.041 56.100 -0.404 0.000 0.995 375 R CB 0.108 29.812 30.300 -0.993 0.000 0.875 375 R HN -0.101 nan 8.270 nan 0.000 0.462 376 D N 0.648 120.860 120.400 -0.314 0.000 2.454 376 D HA -0.038 4.593 4.640 -0.015 0.000 0.214 376 D C 0.409 176.620 176.300 -0.148 0.000 1.088 376 D CA 0.366 54.233 54.000 -0.222 0.000 0.855 376 D CB 0.093 40.741 40.800 -0.253 0.000 1.025 376 D HN 0.419 nan 8.370 nan 0.000 0.502 377 N N 0.333 118.940 118.700 -0.154 0.000 2.370 377 N HA 0.088 4.819 4.740 -0.015 0.000 0.198 377 N C 1.366 176.800 175.510 -0.126 0.000 1.156 377 N CA 0.689 53.661 53.050 -0.129 0.000 0.839 377 N CB -0.017 38.390 38.487 -0.133 0.000 0.989 377 N HN 0.026 nan 8.380 nan 0.000 0.468 378 G N 0.649 109.380 108.800 -0.115 0.000 2.187 378 G HA2 -0.442 3.509 3.960 -0.015 0.000 0.261 378 G HA3 -0.442 3.509 3.960 -0.015 0.000 0.261 378 G C 0.821 175.610 174.900 -0.184 0.000 1.000 378 G CA 0.760 45.798 45.100 -0.102 0.000 0.718 378 G HN 0.578 nan 8.290 nan 0.000 0.519 379 K N -0.824 119.390 120.400 -0.311 0.000 2.147 379 K HA -0.006 4.306 4.320 -0.015 0.000 0.205 379 K C 0.241 176.256 176.600 -0.974 0.000 1.049 379 K CA 1.016 56.922 56.287 -0.635 0.000 0.936 379 K CB -0.061 31.964 32.500 -0.791 0.000 0.722 379 K HN 0.524 nan 8.250 nan 0.000 0.446 380 Y N 1.786 121.940 120.300 -0.243 0.000 2.837 380 Y HA 0.302 4.843 4.550 -0.015 0.000 0.356 380 Y C -2.314 173.560 175.900 -0.043 0.000 1.035 380 Y CA -2.824 55.130 58.100 -0.243 0.000 1.165 380 Y CB 0.878 39.185 38.460 -0.255 0.000 1.147 380 Y HN 0.066 nan 8.280 nan 0.000 0.628 381 P HA 0.021 nan 4.420 nan 0.000 0.264 381 P C -0.320 177.051 177.300 0.119 0.000 1.183 381 P CA 0.084 63.243 63.100 0.099 0.000 0.763 381 P CB 0.968 32.731 31.700 0.104 0.000 0.807 382 R N 1.557 122.110 120.500 0.089 0.000 2.500 382 R HA 0.667 4.998 4.340 -0.015 0.000 0.277 382 R C 1.260 177.589 176.300 0.049 0.000 1.026 382 R CA 0.634 56.776 56.100 0.069 0.000 1.058 382 R CB 0.502 30.838 30.300 0.060 0.000 1.078 382 R HN 0.816 nan 8.270 nan 0.000 0.509 383 G N 1.095 109.915 108.800 0.034 0.000 2.545 383 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.240 383 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.240 383 G C 0.226 175.142 174.900 0.027 0.000 1.172 383 G CA 0.126 45.240 45.100 0.024 0.000 0.949 383 G HN 0.598 nan 8.290 nan 0.000 0.574 384 D N 1.290 121.705 120.400 0.025 0.000 2.178 384 D HA 0.044 4.675 4.640 -0.015 0.000 0.202 384 D C 2.565 178.884 176.300 0.032 0.000 0.974 384 D CA 2.203 56.217 54.000 0.023 0.000 0.841 384 D CB -0.099 40.712 40.800 0.018 0.000 0.953 384 D HN 0.777 nan 8.370 nan 0.000 0.478 385 K N 0.664 121.090 120.400 0.043 0.000 2.417 385 K HA 0.445 4.756 4.320 -0.015 0.000 0.196 385 K C 0.750 177.404 176.600 0.090 0.000 1.023 385 K CA 0.383 56.705 56.287 0.059 0.000 1.122 385 K CB -0.358 32.178 32.500 0.060 0.000 0.850 385 K HN 0.201 nan 8.250 nan 0.000 0.521 386 A N 0.572 123.441 122.820 0.083 0.000 2.540 386 A HA 0.536 4.847 4.320 -0.015 0.000 0.239 386 A C 0.894 178.530 177.584 0.086 0.000 1.061 386 A CA 0.503 52.608 52.037 0.112 0.000 0.758 386 A CB -0.097 18.945 19.000 0.071 0.000 0.991 386 A HN 0.846 nan 8.150 nan 0.000 0.502 387 G N -0.498 108.389 108.800 0.145 0.000 2.949 387 G HA2 0.559 4.510 3.960 -0.015 0.000 0.285 387 G HA3 0.559 4.510 3.960 -0.015 0.000 0.285 387 G C -1.334 173.474 174.900 -0.153 0.000 1.395 387 G CA -0.494 44.546 45.100 -0.100 0.000 0.901 387 G HN 0.916 nan 8.290 nan 0.000 0.519 388 V N 0.557 120.227 119.914 -0.406 0.000 2.398 388 V HA 0.629 4.740 4.120 -0.015 0.000 0.286 388 V C -0.883 174.916 176.094 -0.493 0.000 1.026 388 V CA -0.293 61.773 62.300 -0.389 0.000 0.868 388 V CB 0.582 32.003 31.823 -0.670 0.000 0.982 388 V HN 0.504 nan 8.190 nan 0.000 0.443 389 F N 3.454 123.321 119.950 -0.138 0.000 2.618 389 F HA 0.720 5.238 4.527 -0.015 0.000 0.332 389 F C -0.325 175.339 175.800 -0.227 0.000 1.061 389 F CA -0.824 57.167 58.000 -0.014 0.000 0.974 389 F CB 1.658 40.782 39.000 0.207 0.000 1.310 389 F HN 0.257 nan 8.300 nan 0.000 0.491 390 F N 0.838 120.967 119.950 0.299 0.000 2.538 390 F HA 0.546 5.064 4.527 -0.015 0.000 0.325 390 F C -0.242 175.658 175.800 0.168 0.000 1.066 390 F CA -0.961 57.145 58.000 0.177 0.000 0.946 390 F CB 1.207 40.286 39.000 0.132 0.000 1.199 390 F HN 0.046 nan 8.300 nan 0.000 0.473 391 L N 3.303 124.698 121.223 0.287 0.000 2.485 391 L HA 0.149 4.480 4.340 -0.015 0.000 0.275 391 L C -2.033 174.954 176.870 0.195 0.000 1.207 391 L CA -1.582 53.374 54.840 0.194 0.000 0.855 391 L CB -0.146 41.996 42.059 0.137 0.000 1.114 391 L HN 0.334 nan 8.230 nan 0.000 0.485 392 P HA -0.015 nan 4.420 nan 0.000 0.262 392 P C -0.014 177.341 177.300 0.092 0.000 1.182 392 P CA 0.104 63.275 63.100 0.118 0.000 0.761 392 P CB 0.410 32.168 31.700 0.095 0.000 0.795 393 K N 2.589 123.030 120.400 0.068 0.000 2.281 393 K HA -0.153 4.158 4.320 -0.015 0.000 0.203 393 K C 1.743 178.367 176.600 0.039 0.000 1.046 393 K CA 1.535 57.846 56.287 0.041 0.000 0.938 393 K CB -0.388 32.120 32.500 0.012 0.000 0.737 393 K HN 0.456 nan 8.250 nan 0.000 0.458 394 A N 1.284 124.130 122.820 0.044 0.000 2.121 394 A HA -0.050 4.261 4.320 -0.015 0.000 0.218 394 A C 1.985 179.600 177.584 0.052 0.000 1.154 394 A CA 0.888 52.950 52.037 0.042 0.000 0.679 394 A CB -0.403 18.622 19.000 0.042 0.000 0.795 394 A HN 0.169 nan 8.150 nan 0.000 0.458 395 L N -0.921 120.341 121.223 0.063 0.000 2.240 395 L HA -0.115 4.216 4.340 -0.015 0.000 0.211 395 L C 1.821 178.731 176.870 0.067 0.000 1.106 395 L CA 0.888 55.771 54.840 0.073 0.000 0.793 395 L CB -0.524 41.586 42.059 0.085 0.000 0.927 395 L HN 0.243 nan 8.230 nan 0.000 0.446 396 D N 0.264 120.697 120.400 0.055 0.000 2.104 396 D HA -0.256 4.375 4.640 -0.015 0.000 0.194 396 D C 1.991 178.313 176.300 0.037 0.000 0.994 396 D CA 1.435 55.459 54.000 0.040 0.000 0.830 396 D CB 0.015 40.828 40.800 0.022 0.000 0.959 396 D HN 0.368 nan 8.370 nan 0.000 0.452 397 E N 0.850 121.072 120.200 0.036 0.000 2.058 397 E HA -0.278 4.063 4.350 -0.015 0.000 0.194 397 E C 1.979 178.610 176.600 0.051 0.000 0.997 397 E CA 1.326 57.748 56.400 0.037 0.000 0.801 397 E CB -0.027 29.692 29.700 0.031 0.000 0.746 397 E HN 0.137 nan 8.360 nan 0.000 0.450 398 K N 0.419 120.852 120.400 0.056 0.000 2.032 398 K HA -0.149 4.162 4.320 -0.015 0.000 0.209 398 K C 2.115 178.763 176.600 0.080 0.000 1.048 398 K CA 1.659 57.983 56.287 0.062 0.000 0.927 398 K CB -0.112 32.428 32.500 0.066 0.000 0.712 398 K HN 0.133 nan 8.250 nan 0.000 0.441 399 V N 1.599 121.570 119.914 0.095 0.000 2.261 399 V HA -0.262 3.849 4.120 -0.015 0.000 0.246 399 V C 2.600 178.818 176.094 0.208 0.000 1.047 399 V CA 2.016 64.400 62.300 0.140 0.000 1.015 399 V CB -0.888 31.005 31.823 0.116 0.000 0.642 399 V HN 0.541 nan 8.190 nan 0.000 0.446 400 A N 0.179 123.073 122.820 0.124 0.000 1.873 400 A HA -0.229 4.082 4.320 -0.015 0.000 0.218 400 A C 2.453 180.134 177.584 0.160 0.000 1.193 400 A CA 2.538 54.645 52.037 0.116 0.000 0.629 400 A CB -1.044 17.988 19.000 0.054 0.000 0.826 400 A HN 0.633 nan 8.150 nan 0.000 0.447 401 A N -0.325 122.561 122.820 0.110 0.000 1.948 401 A HA -0.113 4.198 4.320 -0.015 0.000 0.220 401 A C 2.082 179.716 177.584 0.084 0.000 1.177 401 A CA 1.628 53.718 52.037 0.088 0.000 0.636 401 A CB -0.696 18.338 19.000 0.057 0.000 0.815 401 A HN 0.528 nan 8.150 nan 0.000 0.449 402 L N -1.684 119.579 121.223 0.067 0.000 2.353 402 L HA -0.156 4.175 4.340 -0.015 0.000 0.220 402 L C 1.846 178.642 176.870 -0.123 0.000 1.133 402 L CA 1.095 55.904 54.840 -0.052 0.000 0.798 402 L CB -0.510 41.466 42.059 -0.139 0.000 0.922 402 L HN 0.501 nan 8.230 nan 0.000 0.445 403 H N -1.540 117.577 119.070 0.077 0.000 2.586 403 H HA 0.133 4.680 4.556 -0.015 0.000 0.273 403 H C 1.979 177.476 175.328 0.282 0.000 0.997 403 H CA 0.042 56.194 56.048 0.174 0.000 1.177 403 H CB 0.335 30.103 29.762 0.010 0.000 1.471 403 H HN 0.149 nan 8.280 nan 0.000 0.538 404 L N -0.226 121.148 121.223 0.252 0.000 2.072 404 L HA -0.051 4.280 4.340 -0.015 0.000 0.205 404 L C 2.584 179.542 176.870 0.146 0.000 1.079 404 L CA 0.976 55.928 54.840 0.186 0.000 0.752 404 L CB -0.401 41.728 42.059 0.118 0.000 0.906 404 L HN 0.340 nan 8.230 nan 0.000 0.436 405 A N -0.326 122.570 122.820 0.127 0.000 1.902 405 A HA -0.310 4.001 4.320 -0.015 0.000 0.217 405 A C 2.107 179.750 177.584 0.099 0.000 1.181 405 A CA 1.988 54.078 52.037 0.089 0.000 0.623 405 A CB -0.902 18.141 19.000 0.071 0.000 0.818 405 A HN 0.496 nan 8.150 nan 0.000 0.443 406 H N 0.216 119.324 119.070 0.064 0.000 2.353 406 H HA -0.119 4.428 4.556 -0.015 0.000 0.298 406 H C 1.707 176.989 175.328 -0.077 0.000 1.103 406 H CA 2.415 58.471 56.048 0.012 0.000 1.293 406 H CB -0.083 29.731 29.762 0.086 0.000 1.372 406 H HN 0.354 nan 8.280 nan 0.000 0.501 407 V N -3.010 116.886 119.914 -0.030 0.000 3.649 407 V HA 0.371 4.482 4.120 -0.015 0.000 0.275 407 V C 1.560 177.608 176.094 -0.077 0.000 1.281 407 V CA 0.561 62.785 62.300 -0.127 0.000 1.143 407 V CB -0.353 31.422 31.823 -0.081 0.000 0.892 407 V HN 0.643 nan 8.190 nan 0.000 0.441 408 G N 0.347 109.123 108.800 -0.041 0.000 2.246 408 G HA2 -0.056 3.895 3.960 -0.015 0.000 0.273 408 G HA3 -0.056 3.895 3.960 -0.015 0.000 0.273 408 G C 0.215 175.111 174.900 -0.006 0.000 1.055 408 G CA 0.241 45.325 45.100 -0.027 0.000 0.851 408 G HN 1.703 nan 8.290 nan 0.000 0.500 409 A N 0.003 122.834 122.820 0.018 0.000 2.289 409 A HA 0.692 5.003 4.320 -0.015 0.000 0.298 409 A C 0.490 178.090 177.584 0.028 0.000 1.208 409 A CA -0.207 51.846 52.037 0.026 0.000 0.845 409 A CB 0.575 19.602 19.000 0.047 0.000 1.125 409 A HN 0.379 nan 8.150 nan 0.000 0.517 410 K N 2.435 122.846 120.400 0.019 0.000 2.263 410 K HA 0.376 4.687 4.320 -0.015 0.000 0.272 410 K C -1.094 175.519 176.600 0.020 0.000 1.033 410 K CA -0.630 55.668 56.287 0.018 0.000 0.884 410 K CB 1.382 33.889 32.500 0.011 0.000 1.107 410 K HN 0.536 nan 8.250 nan 0.000 0.460 411 L N 2.524 123.760 121.223 0.023 0.000 2.380 411 L HA 0.147 4.478 4.340 -0.015 0.000 0.273 411 L C 0.044 176.925 176.870 0.018 0.000 1.138 411 L CA 0.519 55.373 54.840 0.023 0.000 0.832 411 L CB 1.257 43.332 42.059 0.026 0.000 1.124 411 L HN 0.560 nan 8.230 nan 0.000 0.454 412 T N 4.842 119.406 114.554 0.017 0.000 2.869 412 T HA 0.248 4.589 4.350 -0.015 0.000 0.295 412 T C 0.044 174.752 174.700 0.013 0.000 0.987 412 T CA -0.640 61.468 62.100 0.014 0.000 1.109 412 T CB 0.348 69.224 68.868 0.013 0.000 0.932 412 T HN 0.248 nan 8.240 nan 0.000 0.518 413 K N 3.498 123.905 120.400 0.011 0.000 2.258 413 K HA 0.323 4.634 4.320 -0.015 0.000 0.284 413 K C 0.051 176.657 176.600 0.010 0.000 1.051 413 K CA -0.396 55.897 56.287 0.011 0.000 0.923 413 K CB 1.066 33.571 32.500 0.009 0.000 1.046 413 K HN 0.518 nan 8.250 nan 0.000 0.474 414 L N 2.321 123.550 121.223 0.010 0.000 2.456 414 L HA 0.045 4.376 4.340 -0.015 0.000 0.272 414 L C 1.325 178.199 176.870 0.008 0.000 1.189 414 L CA -0.065 54.781 54.840 0.009 0.000 0.846 414 L CB 0.214 42.278 42.059 0.009 0.000 1.111 414 L HN 0.698 nan 8.230 nan 0.000 0.475 415 T N -0.356 114.202 114.554 0.007 0.000 2.813 415 T HA 0.166 4.507 4.350 -0.015 0.000 0.297 415 T C -1.762 172.941 174.700 0.006 0.000 1.036 415 T CA -1.473 60.630 62.100 0.006 0.000 1.044 415 T CB 0.845 69.717 68.868 0.005 0.000 0.993 415 T HN 0.381 nan 8.240 nan 0.000 0.535 416 P HA -0.088 nan 4.420 nan 0.000 0.216 416 P C 1.525 178.828 177.300 0.005 0.000 1.150 416 P CA 1.105 64.208 63.100 0.005 0.000 0.843 416 P CB 0.078 31.781 31.700 0.004 0.000 0.787 417 K N -0.188 120.215 120.400 0.004 0.000 2.097 417 K HA -0.170 4.141 4.320 -0.015 0.000 0.205 417 K C 2.143 178.746 176.600 0.005 0.000 1.050 417 K CA 1.308 57.598 56.287 0.004 0.000 0.938 417 K CB -0.175 32.327 32.500 0.004 0.000 0.718 417 K HN 0.116 nan 8.250 nan 0.000 0.442 418 Q N -0.201 119.602 119.800 0.005 0.000 2.124 418 Q HA -0.115 4.216 4.340 -0.015 0.000 0.202 418 Q C 2.037 178.040 176.000 0.006 0.000 0.977 418 Q CA 1.440 57.246 55.803 0.006 0.000 0.850 418 Q CB -0.116 28.626 28.738 0.006 0.000 0.901 418 Q HN 0.395 nan 8.270 nan 0.000 0.429 419 A N 0.903 123.726 122.820 0.006 0.000 1.917 419 A HA -0.171 4.140 4.320 -0.015 0.000 0.219 419 A C 1.407 178.994 177.584 0.006 0.000 1.182 419 A CA 1.873 53.914 52.037 0.006 0.000 0.633 419 A CB -0.920 18.084 19.000 0.006 0.000 0.819 419 A HN 0.467 nan 8.150 nan 0.000 0.448 420 E N 0.000 120.203 120.200 0.005 0.000 2.725 420 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 420 E CA 0.000 56.403 56.400 0.004 0.000 0.976 420 E CB 0.000 29.702 29.700 0.004 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440