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 3ai2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELHVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 D N 4.648 125.057 120.400 0.015 0.000 2.383 2 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 2 D C 0.708 177.011 176.300 0.006 0.000 1.166 2 D CA 0.010 54.014 54.000 0.008 0.000 0.879 2 D CB 0.967 41.769 40.800 0.003 0.000 1.164 2 D HN 0.647 nan 8.370 nan 0.000 0.462 3 M N 2.317 121.917 119.600 0.001 0.000 2.476 3 M HA 0.142 4.622 4.480 -0.000 0.000 0.262 3 M C 1.478 177.763 176.300 -0.026 0.000 1.111 3 M CA 0.705 55.998 55.300 -0.013 0.000 1.127 3 M CB -0.839 31.759 32.600 -0.004 0.000 1.376 3 M HN 0.711 nan 8.290 nan 0.000 0.465 4 G N 2.489 111.278 108.800 -0.019 0.000 2.221 4 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 4 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 4 G C 0.593 175.476 174.900 -0.029 0.000 1.041 4 G CA 0.656 45.742 45.100 -0.023 0.000 0.807 4 G HN 0.659 nan 8.290 nan 0.000 0.502 5 I N -2.842 117.713 120.570 -0.025 0.000 4.009 5 I HA 0.542 4.712 4.170 -0.000 0.000 0.331 5 I C 0.868 176.946 176.117 -0.066 0.000 1.462 5 I CA -0.042 61.236 61.300 -0.036 0.000 1.117 5 I CB 0.725 38.727 38.000 0.003 0.000 1.091 5 I HN 0.088 nan 8.210 nan 0.000 0.410 6 S N 2.084 117.750 115.700 -0.058 0.000 2.544 6 S HA 0.334 4.804 4.470 -0.000 0.000 0.290 6 S C 1.500 176.032 174.600 -0.113 0.000 1.276 6 S CA 1.241 59.392 58.200 -0.083 0.000 1.075 6 S CB -0.099 63.075 63.200 -0.043 0.000 0.849 6 S HN 1.012 nan 8.310 nan 0.000 0.494 7 G N 4.106 112.764 108.800 -0.236 0.000 2.179 7 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 7 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 7 G C 0.101 174.922 174.900 -0.133 0.000 0.977 7 G CA 0.194 45.161 45.100 -0.222 0.000 0.641 7 G HN 0.631 nan 8.290 nan 0.000 0.533 8 K N 0.040 120.336 120.400 -0.172 0.000 2.126 8 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 8 K C 0.266 176.739 176.600 -0.211 0.000 1.007 8 K CA -0.515 55.686 56.287 -0.144 0.000 0.928 8 K CB 1.879 34.289 32.500 -0.150 0.000 1.013 8 K HN 0.111 nan 8.250 nan 0.000 0.473 9 V N 1.382 121.151 119.914 -0.243 0.000 2.370 9 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 9 V C -0.267 175.594 176.094 -0.388 0.000 1.023 9 V CA -0.871 61.186 62.300 -0.406 0.000 0.857 9 V CB 1.208 32.715 31.823 -0.526 0.000 0.985 9 V HN 0.806 nan 8.190 nan 0.000 0.443 10 A N 5.198 127.766 122.820 -0.421 0.000 2.304 10 A HA 0.786 5.106 4.320 -0.000 0.000 0.314 10 A C -0.708 176.683 177.584 -0.320 0.000 1.187 10 A CA -0.499 51.255 52.037 -0.472 0.000 0.810 10 A CB 1.313 19.818 19.000 -0.825 0.000 1.183 10 A HN 0.619 nan 8.150 nan 0.000 0.487 11 V N 4.033 123.802 119.914 -0.241 0.000 2.383 11 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 11 V C -0.475 175.555 176.094 -0.106 0.000 1.036 11 V CA 0.004 62.222 62.300 -0.138 0.000 0.889 11 V CB 0.756 32.522 31.823 -0.095 0.000 0.985 11 V HN 0.691 nan 8.190 nan 0.000 0.459 12 I N 4.572 125.105 120.570 -0.062 0.000 2.382 12 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 12 I C 0.655 176.763 176.117 -0.016 0.000 1.002 12 I CA -0.184 61.102 61.300 -0.024 0.000 1.135 12 I CB 2.050 40.055 38.000 0.009 0.000 1.288 12 I HN 0.704 nan 8.210 nan 0.000 0.448 13 T N 1.983 116.529 114.554 -0.012 0.000 2.910 13 T HA 0.521 4.871 4.350 -0.000 0.000 0.293 13 T C 0.927 175.623 174.700 -0.006 0.000 1.015 13 T CA -0.038 62.056 62.100 -0.009 0.000 1.094 13 T CB 1.276 70.140 68.868 -0.008 0.000 0.968 13 T HN 1.216 nan 8.240 nan 0.000 0.521 14 G N 1.878 110.674 108.800 -0.005 0.000 2.333 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.296 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.296 14 G C 0.365 175.263 174.900 -0.003 0.000 1.059 14 G CA 0.164 45.265 45.100 0.001 0.000 1.050 14 G HN 1.700 nan 8.290 nan 0.000 0.508 15 S N -1.454 114.244 115.700 -0.004 0.000 2.663 15 S HA 0.409 4.879 4.470 -0.000 0.000 0.243 15 S C 1.718 176.323 174.600 0.009 0.000 1.009 15 S CA 0.801 59.000 58.200 -0.001 0.000 0.988 15 S CB 0.651 63.853 63.200 0.003 0.000 0.896 15 S HN 1.388 nan 8.310 nan 0.000 0.502 16 S N 1.148 116.851 115.700 0.006 0.000 2.558 16 S HA 0.328 4.797 4.470 -0.000 0.000 0.217 16 S C 0.722 175.332 174.600 0.017 0.000 0.975 16 S CA 0.279 58.486 58.200 0.011 0.000 0.912 16 S CB -0.299 62.901 63.200 -0.001 0.000 0.776 16 S HN 0.792 nan 8.310 nan 0.000 0.526 17 S N -1.420 114.290 115.700 0.016 0.000 2.661 17 S HA 0.738 5.208 4.470 -0.000 0.000 0.268 17 S C 0.551 175.165 174.600 0.023 0.000 1.162 17 S CA -0.427 57.787 58.200 0.022 0.000 0.817 17 S CB 0.554 63.766 63.200 0.020 0.000 1.141 17 S HN 1.481 nan 8.310 nan 0.000 0.477 18 G N 1.133 109.953 108.800 0.034 0.000 2.614 18 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.303 18 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.303 18 G C 0.700 175.617 174.900 0.028 0.000 1.270 18 G CA 0.542 45.671 45.100 0.047 0.000 0.988 18 G HN 1.249 nan 8.290 nan 0.000 0.551 19 I N 1.584 122.169 120.570 0.025 0.000 2.208 19 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 19 I C 3.108 179.162 176.117 -0.105 0.000 1.097 19 I CA 2.006 63.286 61.300 -0.033 0.000 1.363 19 I CB -0.716 37.266 38.000 -0.031 0.000 1.051 19 I HN 0.640 nan 8.210 nan 0.000 0.413 20 G N 0.806 109.560 108.800 -0.078 0.000 2.422 20 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 20 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 20 G C 1.626 176.496 174.900 -0.050 0.000 1.146 20 G CA 0.579 45.627 45.100 -0.087 0.000 0.769 20 G HN 0.255 nan 8.290 nan 0.000 0.547 21 L N 1.300 122.512 121.223 -0.017 0.000 2.093 21 L HA 0.266 4.606 4.340 -0.000 0.000 0.208 21 L C 2.985 179.857 176.870 0.003 0.000 1.085 21 L CA 1.949 56.795 54.840 0.010 0.000 0.755 21 L CB -0.789 41.287 42.059 0.029 0.000 0.904 21 L HN 0.217 nan 8.230 nan 0.000 0.435 22 A N -0.321 122.489 122.820 -0.016 0.000 1.933 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 22 A C 2.268 179.802 177.584 -0.082 0.000 1.175 22 A CA 1.931 53.953 52.037 -0.025 0.000 0.628 22 A CB -0.786 18.206 19.000 -0.014 0.000 0.814 22 A HN 0.498 nan 8.150 nan 0.000 0.444 23 I N -0.218 120.272 120.570 -0.133 0.000 2.142 23 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 23 I C 3.017 179.104 176.117 -0.051 0.000 1.078 23 I CA 1.165 62.354 61.300 -0.185 0.000 1.343 23 I CB -0.399 37.445 38.000 -0.260 0.000 1.046 23 I HN 0.355 nan 8.210 nan 0.000 0.405 24 A N 0.483 123.325 122.820 0.037 0.000 1.908 24 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 24 A C 2.182 179.764 177.584 -0.004 0.000 1.181 24 A CA 2.035 54.127 52.037 0.092 0.000 0.627 24 A CB -0.730 18.309 19.000 0.065 0.000 0.818 24 A HN 0.493 nan 8.150 nan 0.000 0.445 25 E N -0.828 119.341 120.200 -0.053 0.000 2.110 25 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 25 E C 2.100 178.468 176.600 -0.387 0.000 0.988 25 E CA 0.815 57.100 56.400 -0.192 0.000 0.804 25 E CB -0.362 29.346 29.700 0.014 0.000 0.745 25 E HN 0.630 nan 8.360 nan 0.000 0.458 26 G N 0.316 108.961 108.800 -0.257 0.000 2.408 26 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 26 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 26 G C 1.176 175.878 174.900 -0.331 0.000 1.150 26 G CA 0.279 45.195 45.100 -0.307 0.000 0.776 26 G HN 0.107 nan 8.290 nan 0.000 0.542 27 F N 1.772 121.616 119.950 -0.177 0.000 2.146 27 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 27 F C 3.004 178.661 175.800 -0.238 0.000 1.096 27 F CA 0.672 58.573 58.000 -0.166 0.000 1.275 27 F CB -0.557 38.367 39.000 -0.127 0.000 1.008 27 F HN 0.231 nan 8.300 nan 0.000 0.480 28 A N -0.184 122.547 122.820 -0.148 0.000 1.908 28 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 28 A C 2.268 179.562 177.584 -0.483 0.000 1.181 28 A CA 1.862 53.710 52.037 -0.314 0.000 0.627 28 A CB -0.818 17.940 19.000 -0.403 0.000 0.818 28 A HN 0.343 nan 8.150 nan 0.000 0.445 29 K N -0.421 119.523 120.400 -0.759 0.000 2.211 29 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 29 K C 0.845 177.366 176.600 -0.133 0.000 1.047 29 K CA 1.485 57.515 56.287 -0.429 0.000 0.935 29 K CB -0.012 32.289 32.500 -0.332 0.000 0.728 29 K HN 0.412 nan 8.250 nan 0.000 0.452 30 E N -0.914 119.215 120.200 -0.119 0.000 2.463 30 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 30 E C 0.779 177.356 176.600 -0.038 0.000 1.041 30 E CA 0.632 57.005 56.400 -0.045 0.000 0.879 30 E CB 0.972 30.659 29.700 -0.021 0.000 0.997 30 E HN 0.547 nan 8.360 nan 0.000 0.478 31 G N 1.192 109.958 108.800 -0.056 0.000 2.157 31 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.239 31 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.239 31 G C 0.475 175.262 174.900 -0.189 0.000 0.982 31 G CA 0.080 45.134 45.100 -0.077 0.000 0.650 31 G HN 0.486 nan 8.290 nan 0.000 0.527 32 A N 1.056 123.783 122.820 -0.155 0.000 2.363 32 A HA 0.647 4.967 4.320 -0.000 0.000 0.270 32 A C 0.594 178.024 177.584 -0.256 0.000 1.121 32 A CA -0.412 51.483 52.037 -0.237 0.000 0.800 32 A CB 0.218 19.138 19.000 -0.134 0.000 1.052 32 A HN 0.440 nan 8.150 nan 0.000 0.493 33 H N 1.307 120.315 119.070 -0.103 0.000 2.690 33 H HA 0.309 4.864 4.556 -0.000 0.000 0.365 33 H C -0.239 174.962 175.328 -0.212 0.000 1.142 33 H CA -0.009 55.974 56.048 -0.109 0.000 1.417 33 H CB 0.675 30.353 29.762 -0.140 0.000 1.446 33 H HN 0.359 nan 8.280 nan 0.000 0.599 34 I N 2.436 123.021 120.570 0.025 0.000 2.498 34 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 34 I C -0.128 175.995 176.117 0.009 0.000 1.032 34 I CA -0.703 60.582 61.300 -0.025 0.000 1.073 34 I CB 1.842 39.873 38.000 0.051 0.000 1.251 34 I HN 0.174 nan 8.210 nan 0.000 0.426 35 V N 6.843 126.728 119.914 -0.048 0.000 2.347 35 V HA 0.430 4.550 4.120 -0.000 0.000 0.280 35 V C 0.207 176.309 176.094 0.014 0.000 1.021 35 V CA -0.561 61.758 62.300 0.032 0.000 0.847 35 V CB 1.708 33.544 31.823 0.022 0.000 0.990 35 V HN 0.431 nan 8.190 nan 0.000 0.444 36 L N 5.515 126.759 121.223 0.035 0.000 2.307 36 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 36 L C -0.616 176.256 176.870 0.003 0.000 1.051 36 L CA -0.654 54.196 54.840 0.018 0.000 0.804 36 L CB 1.844 43.918 42.059 0.025 0.000 1.197 36 L HN 0.345 nan 8.230 nan 0.000 0.431 37 V N 2.219 122.130 119.914 -0.006 0.000 2.623 37 V HA 0.912 5.032 4.120 -0.000 0.000 0.304 37 V C -0.260 175.824 176.094 -0.016 0.000 1.054 37 V CA -0.326 61.966 62.300 -0.013 0.000 0.882 37 V CB 1.555 33.370 31.823 -0.013 0.000 1.002 37 V HN 0.993 nan 8.190 nan 0.000 0.424 38 A N 4.570 127.376 122.820 -0.023 0.000 2.438 38 A HA 0.718 5.038 4.320 -0.000 0.000 0.301 38 A C 0.050 177.618 177.584 -0.026 0.000 1.101 38 A CA -0.530 51.495 52.037 -0.021 0.000 0.621 38 A CB 1.133 20.122 19.000 -0.017 0.000 1.350 38 A HN 0.614 nan 8.150 nan 0.000 0.496 39 R N -0.322 120.166 120.500 -0.019 0.000 2.074 39 R HA 0.136 4.476 4.340 -0.000 0.000 0.218 39 R C 0.291 176.576 176.300 -0.024 0.000 1.137 39 R CA 0.530 56.619 56.100 -0.018 0.000 0.998 39 R CB -0.073 30.222 30.300 -0.008 0.000 0.895 39 R HN 0.716 nan 8.270 nan 0.000 0.442 40 Q N 1.528 121.316 119.800 -0.021 0.000 2.281 40 Q HA 0.026 4.366 4.340 -0.000 0.000 0.267 40 Q C 0.992 176.969 176.000 -0.038 0.000 1.053 40 Q CA -0.371 55.420 55.803 -0.020 0.000 0.905 40 Q CB 1.519 30.250 28.738 -0.011 0.000 1.195 40 Q HN 0.095 nan 8.270 nan 0.000 0.398 41 V N 3.219 123.109 119.914 -0.040 0.000 2.332 41 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 41 V C 1.813 177.869 176.094 -0.062 0.000 1.055 41 V CA 2.341 64.589 62.300 -0.087 0.000 1.038 41 V CB -0.493 31.322 31.823 -0.013 0.000 0.651 41 V HN 0.871 nan 8.190 nan 0.000 0.450 42 D N 0.463 120.889 120.400 0.043 0.000 2.091 42 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 42 D C 2.162 178.507 176.300 0.075 0.000 0.980 42 D CA 1.359 55.425 54.000 0.110 0.000 0.831 42 D CB -0.590 40.256 40.800 0.076 0.000 0.987 42 D HN 0.293 nan 8.370 nan 0.000 0.460 43 R N -0.568 119.950 120.500 0.030 0.000 2.105 43 R HA -0.055 4.285 4.340 -0.000 0.000 0.239 43 R C 2.272 178.581 176.300 0.014 0.000 1.135 43 R CA 0.737 56.850 56.100 0.023 0.000 0.967 43 R CB -0.511 29.795 30.300 0.009 0.000 0.861 43 R HN 0.190 nan 8.270 nan 0.000 0.442 44 L N 0.002 121.206 121.223 -0.031 0.000 2.027 44 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 44 L C 1.955 178.796 176.870 -0.048 0.000 1.074 44 L CA 1.895 56.693 54.840 -0.070 0.000 0.745 44 L CB -0.692 41.277 42.059 -0.150 0.000 0.898 44 L HN 0.317 nan 8.230 nan 0.000 0.433 45 H N 0.250 119.333 119.070 0.022 0.000 2.319 45 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 45 H C 2.070 177.413 175.328 0.026 0.000 1.092 45 H CA 1.857 57.919 56.048 0.023 0.000 1.302 45 H CB -0.180 29.592 29.762 0.016 0.000 1.373 45 H HN 0.529 nan 8.280 nan 0.000 0.497 46 E N 0.633 120.918 120.200 0.141 0.000 2.070 46 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 46 E C 2.480 179.126 176.600 0.078 0.000 1.004 46 E CA 1.010 57.462 56.400 0.088 0.000 0.805 46 E CB -0.164 29.574 29.700 0.063 0.000 0.744 46 E HN 0.412 nan 8.360 nan 0.000 0.451 47 A N 1.796 124.659 122.820 0.071 0.000 1.877 47 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 47 A C 2.488 180.128 177.584 0.092 0.000 1.186 47 A CA 1.783 53.864 52.037 0.073 0.000 0.620 47 A CB -0.766 18.267 19.000 0.056 0.000 0.822 47 A HN 0.298 nan 8.150 nan 0.000 0.443 48 A N -0.230 122.645 122.820 0.091 0.000 1.883 48 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 48 A C 2.242 179.891 177.584 0.108 0.000 1.186 48 A CA 2.036 54.137 52.037 0.106 0.000 0.624 48 A CB -0.556 18.509 19.000 0.109 0.000 0.822 48 A HN 0.569 nan 8.150 nan 0.000 0.444 49 R N -0.503 120.056 120.500 0.097 0.000 2.080 49 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 49 R C 2.554 178.889 176.300 0.059 0.000 1.137 49 R CA 2.022 58.165 56.100 0.072 0.000 0.943 49 R CB -0.431 29.905 30.300 0.059 0.000 0.846 49 R HN 0.512 nan 8.270 nan 0.000 0.431 50 S N -0.086 115.651 115.700 0.061 0.000 2.368 50 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 50 S C 1.953 176.590 174.600 0.060 0.000 1.029 50 S CA 1.094 59.318 58.200 0.041 0.000 0.988 50 S CB -0.196 63.035 63.200 0.051 0.000 0.838 50 S HN 0.370 nan 8.310 nan 0.000 0.462 51 L N 0.813 122.129 121.223 0.155 0.000 2.046 51 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 51 L C 2.783 179.801 176.870 0.246 0.000 1.077 51 L CA 1.484 56.506 54.840 0.303 0.000 0.747 51 L CB -0.443 41.784 42.059 0.280 0.000 0.896 51 L HN 0.284 nan 8.230 nan 0.000 0.432 52 K N -0.047 120.445 120.400 0.152 0.000 2.026 52 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 52 K C 2.028 178.664 176.600 0.061 0.000 1.048 52 K CA 1.537 57.899 56.287 0.125 0.000 0.929 52 K CB -0.076 32.483 32.500 0.099 0.000 0.713 52 K HN 0.386 nan 8.250 nan 0.000 0.439 53 E N 0.726 120.932 120.200 0.011 0.000 2.051 53 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 53 E C 1.985 178.506 176.600 -0.131 0.000 0.991 53 E CA 1.110 57.485 56.400 -0.041 0.000 0.799 53 E CB 0.009 29.683 29.700 -0.043 0.000 0.748 53 E HN 0.215 nan 8.360 nan 0.000 0.449 54 K N -0.203 120.031 120.400 -0.277 0.000 2.148 54 K HA -0.075 4.244 4.320 -0.000 0.000 0.204 54 K C 1.465 177.631 176.600 -0.723 0.000 1.050 54 K CA 1.073 56.963 56.287 -0.662 0.000 0.942 54 K CB 0.071 31.824 32.500 -1.245 0.000 0.724 54 K HN 0.123 nan 8.250 nan 0.000 0.446 55 F N -1.171 118.805 119.950 0.042 0.000 2.784 55 F HA 0.263 4.790 4.527 -0.000 0.000 0.323 55 F C 1.163 176.993 175.800 0.051 0.000 1.085 55 F CA 0.071 58.097 58.000 0.044 0.000 1.196 55 F CB 0.587 39.615 39.000 0.046 0.000 1.053 55 F HN 0.077 nan 8.300 nan 0.000 0.578 56 G N 1.865 110.772 108.800 0.179 0.000 2.198 56 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 56 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 56 G C 0.066 175.078 174.900 0.187 0.000 1.025 56 G CA 0.325 45.512 45.100 0.145 0.000 0.769 56 G HN 0.530 nan 8.290 nan 0.000 0.507 57 V N -3.767 116.288 119.914 0.235 0.000 2.975 57 V HA 0.839 4.959 4.120 -0.000 0.000 0.318 57 V C 0.760 177.045 176.094 0.318 0.000 1.077 57 V CA -1.808 60.674 62.300 0.303 0.000 1.000 57 V CB 1.299 33.265 31.823 0.238 0.000 1.066 57 V HN 0.336 nan 8.190 nan 0.000 0.452 58 R N 0.923 121.685 120.500 0.437 0.000 2.491 58 R HA 0.635 4.975 4.340 -0.000 0.000 0.283 58 R C -1.088 175.400 176.300 0.313 0.000 1.072 58 R CA -0.250 56.001 56.100 0.250 0.000 1.048 58 R CB 1.237 31.578 30.300 0.068 0.000 0.983 58 R HN 0.667 nan 8.270 nan 0.000 0.450 59 V N 4.712 124.765 119.914 0.233 0.000 2.577 59 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 59 V C -0.946 175.260 176.094 0.187 0.000 1.042 59 V CA -0.906 61.522 62.300 0.214 0.000 0.872 59 V CB 1.698 33.618 31.823 0.161 0.000 0.998 59 V HN 0.480 nan 8.190 nan 0.000 0.423 60 L N 4.237 125.594 121.223 0.224 0.000 2.329 60 L HA 0.691 5.030 4.340 -0.000 0.000 0.279 60 L C -0.177 176.754 176.870 0.102 0.000 1.014 60 L CA 0.108 55.043 54.840 0.158 0.000 0.814 60 L CB 1.834 44.037 42.059 0.241 0.000 1.257 60 L HN 0.723 nan 8.230 nan 0.000 0.424 61 E N 3.878 124.110 120.200 0.054 0.000 2.166 61 E HA 0.569 4.918 4.350 -0.000 0.000 0.275 61 E C -1.321 175.273 176.600 -0.009 0.000 0.941 61 E CA -0.751 55.651 56.400 0.003 0.000 0.784 61 E CB 2.159 31.824 29.700 -0.059 0.000 1.115 61 E HN 0.404 nan 8.360 nan 0.000 0.399 62 V N 1.939 121.844 119.914 -0.015 0.000 2.409 62 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 62 V C -0.302 175.771 176.094 -0.034 0.000 1.017 62 V CA -0.900 61.390 62.300 -0.016 0.000 0.841 62 V CB 1.441 33.264 31.823 -0.000 0.000 1.003 62 V HN 0.780 nan 8.190 nan 0.000 0.426 63 A N 5.605 128.399 122.820 -0.044 0.000 2.736 63 A HA 0.783 5.103 4.320 -0.000 0.000 0.335 63 A C -0.181 177.386 177.584 -0.030 0.000 1.446 63 A CA -0.338 51.669 52.037 -0.050 0.000 1.028 63 A CB 0.171 19.127 19.000 -0.074 0.000 1.154 63 A HN 1.299 nan 8.150 nan 0.000 0.507 64 V N -1.328 118.571 119.914 -0.025 0.000 3.159 64 V HA 0.647 4.767 4.120 -0.000 0.000 0.308 64 V C -1.051 175.031 176.094 -0.019 0.000 1.190 64 V CA -1.095 61.193 62.300 -0.019 0.000 1.037 64 V CB 2.032 33.844 31.823 -0.018 0.000 1.060 64 V HN 0.449 nan 8.190 nan 0.000 0.437 65 D N 1.252 121.642 120.400 -0.017 0.000 2.380 65 D HA 0.356 4.996 4.640 -0.000 0.000 0.230 65 D C 1.031 177.308 176.300 -0.038 0.000 1.154 65 D CA 0.158 54.147 54.000 -0.020 0.000 0.859 65 D CB 1.633 42.430 40.800 -0.005 0.000 1.045 65 D HN 0.824 nan 8.370 nan 0.000 0.495 66 V N 2.381 122.264 119.914 -0.052 0.000 3.305 66 V HA 0.090 4.210 4.120 -0.000 0.000 0.269 66 V C 1.693 177.723 176.094 -0.107 0.000 1.157 66 V CA 1.176 63.435 62.300 -0.068 0.000 1.157 66 V CB -0.752 31.035 31.823 -0.061 0.000 0.772 66 V HN 0.485 nan 8.190 nan 0.000 0.498 67 A N 1.124 123.867 122.820 -0.129 0.000 2.235 67 A HA 0.257 4.577 4.320 -0.000 0.000 0.208 67 A C 1.289 178.800 177.584 -0.122 0.000 1.172 67 A CA 0.947 52.870 52.037 -0.190 0.000 0.786 67 A CB -0.779 18.045 19.000 -0.293 0.000 0.804 67 A HN 0.806 nan 8.150 nan 0.000 0.479 68 T N -4.725 109.783 114.554 -0.076 0.000 2.856 68 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 68 T C -2.066 172.605 174.700 -0.048 0.000 1.008 68 T CA -1.952 60.120 62.100 -0.047 0.000 0.997 68 T CB 2.210 71.066 68.868 -0.021 0.000 0.992 68 T HN -0.067 nan 8.240 nan 0.000 0.454 69 P HA -0.088 nan 4.420 nan 0.000 0.216 69 P C 1.042 178.328 177.300 -0.024 0.000 1.150 69 P CA 1.141 64.221 63.100 -0.034 0.000 0.837 69 P CB 0.212 31.899 31.700 -0.022 0.000 0.786 70 E N -0.092 120.098 120.200 -0.017 0.000 2.051 70 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 70 E C 2.408 178.999 176.600 -0.015 0.000 0.991 70 E CA 1.696 58.089 56.400 -0.012 0.000 0.799 70 E CB -1.479 28.217 29.700 -0.008 0.000 0.748 70 E HN 0.246 nan 8.360 nan 0.000 0.449 71 G N 0.425 109.213 108.800 -0.020 0.000 2.446 71 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 71 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 71 G C 1.762 176.648 174.900 -0.024 0.000 1.168 71 G CA 1.104 46.191 45.100 -0.022 0.000 0.771 71 G HN 0.199 nan 8.290 nan 0.000 0.551 72 V N 1.375 121.270 119.914 -0.031 0.000 2.343 72 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 72 V C 2.550 178.633 176.094 -0.018 0.000 1.051 72 V CA 2.179 64.461 62.300 -0.030 0.000 1.036 72 V CB -0.404 31.394 31.823 -0.042 0.000 0.654 72 V HN 0.288 nan 8.190 nan 0.000 0.451 73 D N 0.338 120.729 120.400 -0.015 0.000 2.178 73 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 73 D C 2.196 178.494 176.300 -0.005 0.000 0.980 73 D CA 1.514 55.509 54.000 -0.009 0.000 0.842 73 D CB -0.243 40.552 40.800 -0.007 0.000 0.948 73 D HN 0.460 nan 8.370 nan 0.000 0.472 74 A N 0.584 123.400 122.820 -0.006 0.000 1.898 74 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 74 A C 2.521 180.106 177.584 0.001 0.000 1.181 74 A CA 0.961 52.996 52.037 -0.003 0.000 0.620 74 A CB -0.692 18.305 19.000 -0.005 0.000 0.819 74 A HN 0.127 nan 8.150 nan 0.000 0.442 75 V N -0.232 119.681 119.914 -0.002 0.000 2.255 75 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 75 V C 2.592 178.694 176.094 0.013 0.000 1.051 75 V CA 2.181 64.484 62.300 0.004 0.000 1.018 75 V CB -0.887 30.934 31.823 -0.004 0.000 0.641 75 V HN 0.379 nan 8.190 nan 0.000 0.445 76 V N -0.370 119.548 119.914 0.007 0.000 2.287 76 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 76 V C 2.613 178.718 176.094 0.017 0.000 1.053 76 V CA 1.958 64.265 62.300 0.011 0.000 1.027 76 V CB -0.639 31.188 31.823 0.005 0.000 0.646 76 V HN 0.540 nan 8.190 nan 0.000 0.447 77 E N -0.242 119.965 120.200 0.011 0.000 2.072 77 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 77 E C 2.497 179.106 176.600 0.014 0.000 0.985 77 E CA 1.512 57.918 56.400 0.010 0.000 0.801 77 E CB -0.543 29.160 29.700 0.004 0.000 0.750 77 E HN 0.517 nan 8.360 nan 0.000 0.452 78 S N 0.179 115.890 115.700 0.018 0.000 2.368 78 S HA -0.109 4.360 4.470 -0.000 0.000 0.225 78 S C 2.128 176.760 174.600 0.053 0.000 1.030 78 S CA 1.043 59.257 58.200 0.022 0.000 0.999 78 S CB -0.071 63.144 63.200 0.024 0.000 0.844 78 S HN 0.044 nan 8.310 nan 0.000 0.459 79 V N 2.279 122.243 119.914 0.083 0.000 2.343 79 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 79 V C 2.714 178.888 176.094 0.134 0.000 1.051 79 V CA 1.979 64.373 62.300 0.157 0.000 1.036 79 V CB -0.727 31.157 31.823 0.103 0.000 0.654 79 V HN 0.441 nan 8.190 nan 0.000 0.451 80 R N 0.190 120.731 120.500 0.069 0.000 2.080 80 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 80 R C 2.504 178.818 176.300 0.023 0.000 1.137 80 R CA 2.106 58.234 56.100 0.047 0.000 0.943 80 R CB -0.417 29.899 30.300 0.026 0.000 0.846 80 R HN 0.548 nan 8.270 nan 0.000 0.431 81 S N 0.023 115.723 115.700 0.000 0.000 2.368 81 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 81 S C 2.002 176.550 174.600 -0.087 0.000 1.030 81 S CA 1.630 59.809 58.200 -0.035 0.000 0.999 81 S CB -0.044 63.133 63.200 -0.038 0.000 0.844 81 S HN 0.331 nan 8.310 nan 0.000 0.459 82 S N -0.162 115.458 115.700 -0.134 0.000 2.439 82 S HA 0.262 4.732 4.470 -0.000 0.000 0.224 82 S C 0.882 175.182 174.600 -0.501 0.000 1.029 82 S CA 0.551 58.530 58.200 -0.369 0.000 0.946 82 S CB -0.038 62.844 63.200 -0.531 0.000 0.797 82 S HN 0.500 nan 8.310 nan 0.000 0.504 83 F N -0.318 119.615 119.950 -0.029 0.000 2.831 83 F HA 0.376 4.903 4.527 -0.000 0.000 0.334 83 F C 1.780 177.569 175.800 -0.019 0.000 1.071 83 F CA 0.270 58.253 58.000 -0.029 0.000 1.172 83 F CB 0.395 39.382 39.000 -0.023 0.000 1.054 83 F HN 0.268 nan 8.300 nan 0.000 0.572 84 G N 0.411 109.291 108.800 0.134 0.000 2.900 84 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.223 84 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.223 84 G C 0.632 175.579 174.900 0.078 0.000 1.293 84 G CA 0.023 45.173 45.100 0.083 0.000 0.792 84 G HN 0.979 nan 8.290 nan 0.000 0.527 85 G N -1.071 107.788 108.800 0.098 0.000 2.506 85 G HA2 0.773 4.733 3.960 -0.000 0.000 0.292 85 G HA3 0.773 4.733 3.960 -0.000 0.000 0.292 85 G C -0.805 174.103 174.900 0.013 0.000 1.425 85 G CA 0.828 45.955 45.100 0.046 0.000 0.788 85 G HN 1.801 nan 8.290 nan 0.000 0.490 86 A N -0.704 122.098 122.820 -0.030 0.000 2.312 86 A HA 0.729 5.049 4.320 -0.000 0.000 0.328 86 A C 0.232 177.758 177.584 -0.096 0.000 1.158 86 A CA -0.387 51.594 52.037 -0.093 0.000 0.821 86 A CB 1.116 20.060 19.000 -0.094 0.000 1.170 86 A HN 0.495 nan 8.150 nan 0.000 0.490 87 D N 0.382 120.698 120.400 -0.139 0.000 2.380 87 D HA 0.201 4.841 4.640 -0.000 0.000 0.212 87 D C -0.095 176.117 176.300 -0.146 0.000 1.021 87 D CA 1.154 55.080 54.000 -0.124 0.000 0.884 87 D CB 0.510 41.233 40.800 -0.128 0.000 1.001 87 D HN 0.493 nan 8.370 nan 0.000 0.506 88 I N 1.106 121.553 120.570 -0.206 0.000 2.582 88 I HA 0.260 4.429 4.170 -0.000 0.000 0.292 88 I C -1.426 174.560 176.117 -0.219 0.000 1.066 88 I CA -0.988 60.170 61.300 -0.237 0.000 1.053 88 I CB 3.104 40.854 38.000 -0.416 0.000 1.241 88 I HN -0.242 nan 8.210 nan 0.000 0.421 89 L N 7.620 128.750 121.223 -0.154 0.000 2.406 89 L HA 0.652 4.992 4.340 -0.000 0.000 0.272 89 L C -1.399 175.422 176.870 -0.082 0.000 0.980 89 L CA -0.441 54.328 54.840 -0.117 0.000 0.831 89 L CB 1.838 43.846 42.059 -0.086 0.000 1.253 89 L HN 0.304 nan 8.230 nan 0.000 0.406 90 V N 5.183 125.074 119.914 -0.039 0.000 2.357 90 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 90 V C -0.182 175.925 176.094 0.021 0.000 1.018 90 V CA -0.709 61.621 62.300 0.050 0.000 0.841 90 V CB 1.416 33.339 31.823 0.166 0.000 0.991 90 V HN 0.737 nan 8.190 nan 0.000 0.437 91 N N 4.838 123.548 118.700 0.017 0.000 2.415 91 N HA 0.176 4.916 4.740 -0.000 0.000 0.246 91 N C 0.531 176.095 175.510 0.091 0.000 1.078 91 N CA -0.012 53.069 53.050 0.052 0.000 0.942 91 N CB 1.114 39.670 38.487 0.114 0.000 1.140 91 N HN 0.777 nan 8.380 nan 0.000 0.501 92 N N 1.617 120.349 118.700 0.053 0.000 2.266 92 N HA -0.010 4.730 4.740 -0.000 0.000 0.217 92 N C -0.155 175.386 175.510 0.052 0.000 1.211 92 N CA -0.167 52.910 53.050 0.045 0.000 0.881 92 N CB 0.586 39.052 38.487 -0.035 0.000 1.153 92 N HN 0.372 nan 8.380 nan 0.000 0.489 93 A N 0.836 123.681 122.820 0.041 0.000 2.566 93 A HA 0.502 4.822 4.320 -0.000 0.000 0.245 93 A C 0.656 178.305 177.584 0.108 0.000 1.056 93 A CA 0.947 53.012 52.037 0.047 0.000 0.757 93 A CB -0.410 18.594 19.000 0.007 0.000 0.979 93 A HN 0.493 nan 8.150 nan 0.000 0.508 94 G N -0.255 108.636 108.800 0.152 0.000 2.328 94 G HA2 0.608 4.567 3.960 -0.000 0.000 0.295 94 G HA3 0.608 4.567 3.960 -0.000 0.000 0.295 94 G C -0.849 174.263 174.900 0.353 0.000 1.413 94 G CA 0.297 45.599 45.100 0.337 0.000 0.817 94 G HN 1.426 nan 8.290 nan 0.000 0.546 95 T N -1.579 113.329 114.554 0.590 0.000 2.830 95 T HA 0.652 5.002 4.350 -0.000 0.000 0.322 95 T C 0.614 175.617 174.700 0.504 0.000 1.501 95 T CA 0.687 63.016 62.100 0.381 0.000 1.036 95 T CB 1.121 70.119 68.868 0.218 0.000 1.379 95 T HN 1.791 nan 8.240 nan 0.000 0.493 96 G N 1.658 110.516 108.800 0.096 0.000 2.699 96 G HA2 0.495 4.455 3.960 -0.000 0.000 0.246 96 G HA3 0.495 4.455 3.960 -0.000 0.000 0.246 96 G C 0.244 175.160 174.900 0.026 0.000 1.219 96 G CA 0.334 45.269 45.100 -0.275 0.000 0.866 96 G HN 1.190 nan 8.290 nan 0.000 0.572 97 S N -0.933 114.666 115.700 -0.168 0.000 2.841 97 S HA 0.719 5.189 4.470 -0.000 0.000 0.318 97 S C -0.606 173.915 174.600 -0.131 0.000 1.127 97 S CA -0.872 57.220 58.200 -0.180 0.000 0.883 97 S CB 2.373 65.216 63.200 -0.595 0.000 1.271 97 S HN 0.811 nan 8.310 nan 0.000 0.567 98 N N 1.215 119.829 118.700 -0.144 0.000 3.261 98 N HA 0.216 4.955 4.740 -0.000 0.000 0.227 98 N C -1.793 173.652 175.510 -0.108 0.000 1.338 98 N CA -0.105 52.891 53.050 -0.091 0.000 0.833 98 N CB 0.943 39.373 38.487 -0.094 0.000 1.606 98 N HN 0.921 nan 8.380 nan 0.000 0.649 99 E N 0.157 120.288 120.200 -0.114 0.000 2.432 99 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 99 E C -1.267 175.315 176.600 -0.030 0.000 1.099 99 E CA -0.639 55.714 56.400 -0.079 0.000 0.859 99 E CB 0.450 30.074 29.700 -0.128 0.000 1.402 99 E HN 0.272 nan 8.360 nan 0.000 0.451 100 T N -1.741 112.830 114.554 0.028 0.000 2.925 100 T HA 0.556 4.905 4.350 -0.000 0.000 0.285 100 T C 1.546 176.311 174.700 0.108 0.000 1.021 100 T CA -0.753 61.397 62.100 0.082 0.000 1.042 100 T CB 0.778 69.713 68.868 0.112 0.000 1.037 100 T HN 0.472 nan 8.240 nan 0.000 0.481 101 I N 0.856 121.526 120.570 0.166 0.000 2.264 101 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 101 I C 2.417 178.658 176.117 0.207 0.000 1.111 101 I CA 1.116 62.579 61.300 0.271 0.000 1.382 101 I CB -0.343 37.822 38.000 0.274 0.000 1.060 101 I HN 0.564 nan 8.210 nan 0.000 0.418 102 M N -0.345 119.339 119.600 0.141 0.000 2.279 102 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 102 M C 1.851 178.213 176.300 0.104 0.000 1.062 102 M CA 1.617 56.982 55.300 0.107 0.000 1.099 102 M CB -0.836 31.815 32.600 0.085 0.000 1.394 102 M HN 0.200 nan 8.290 nan 0.000 0.426 103 E N -0.469 119.795 120.200 0.107 0.000 2.413 103 E HA 0.278 4.628 4.350 -0.000 0.000 0.203 103 E C 0.413 177.072 176.600 0.098 0.000 0.957 103 E CA 0.073 56.525 56.400 0.087 0.000 0.950 103 E CB 0.099 29.838 29.700 0.064 0.000 0.957 103 E HN 0.281 nan 8.360 nan 0.000 0.497 104 A N 1.655 124.552 122.820 0.128 0.000 2.498 104 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 104 A C 0.476 178.181 177.584 0.202 0.000 1.068 104 A CA 0.397 52.505 52.037 0.119 0.000 0.766 104 A CB 0.204 19.205 19.000 0.003 0.000 1.003 104 A HN 0.127 nan 8.150 nan 0.000 0.497 105 A N 2.010 124.918 122.820 0.147 0.000 2.371 105 A HA 0.399 4.719 4.320 -0.000 0.000 0.257 105 A C 0.833 178.598 177.584 0.301 0.000 1.089 105 A CA -0.096 52.044 52.037 0.171 0.000 0.794 105 A CB 0.060 19.122 19.000 0.103 0.000 1.029 105 A HN 0.850 nan 8.150 nan 0.000 0.488 106 D N 0.745 121.304 120.400 0.266 0.000 2.133 106 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 106 D C 1.625 178.100 176.300 0.291 0.000 0.997 106 D CA 2.005 56.175 54.000 0.283 0.000 0.840 106 D CB -0.046 40.826 40.800 0.120 0.000 0.947 106 D HN 0.790 nan 8.370 nan 0.000 0.452 107 E N 0.221 120.539 120.200 0.198 0.000 2.153 107 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 107 E C 1.985 178.720 176.600 0.226 0.000 0.988 107 E CA 0.632 57.139 56.400 0.179 0.000 0.811 107 E CB 0.040 29.804 29.700 0.107 0.000 0.746 107 E HN 0.246 nan 8.360 nan 0.000 0.466 108 K N 0.187 120.709 120.400 0.204 0.000 2.002 108 K HA -0.177 4.142 4.320 -0.000 0.000 0.209 108 K C 1.802 178.588 176.600 0.309 0.000 1.048 108 K CA 1.432 57.846 56.287 0.213 0.000 0.930 108 K CB -0.137 32.398 32.500 0.059 0.000 0.714 108 K HN 0.098 nan 8.250 nan 0.000 0.438 109 W N 1.374 122.808 121.300 0.222 0.000 2.304 109 W HA -0.268 4.392 4.660 0.000 0.000 0.315 109 W C 2.587 179.261 176.519 0.258 0.000 1.233 109 W CA 1.600 59.066 57.345 0.202 0.000 1.261 109 W CB -0.672 28.838 29.460 0.083 0.000 1.150 109 W HN 0.309 nan 8.180 nan 0.000 0.494 110 Q N -0.199 119.865 119.800 0.441 0.000 2.084 110 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 110 Q C 2.055 178.263 176.000 0.346 0.000 0.978 110 Q CA 2.041 58.054 55.803 0.349 0.000 0.844 110 Q CB -1.030 27.858 28.738 0.251 0.000 0.898 110 Q HN 0.370 nan 8.270 nan 0.000 0.426 111 F N -0.575 119.468 119.950 0.156 0.000 2.134 111 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 111 F C 1.403 177.132 175.800 -0.117 0.000 1.097 111 F CA 1.549 59.542 58.000 -0.011 0.000 1.264 111 F CB -0.372 38.560 39.000 -0.112 0.000 1.001 111 F HN 0.158 nan 8.300 nan 0.000 0.479 112 Y N -0.844 119.423 120.300 -0.055 0.000 2.373 112 Y HA -0.218 4.332 4.550 -0.000 0.000 0.293 112 Y C 2.477 178.276 175.900 -0.169 0.000 1.129 112 Y CA 1.494 59.414 58.100 -0.300 0.000 1.226 112 Y CB -0.873 37.541 38.460 -0.076 0.000 1.000 112 Y HN 0.365 nan 8.280 nan 0.000 0.549 113 W N 1.579 122.892 121.300 0.022 0.000 2.355 113 W HA -0.194 4.466 4.660 0.000 0.000 0.309 113 W C 1.421 177.876 176.519 -0.106 0.000 1.206 113 W CA 1.687 59.038 57.345 0.011 0.000 1.284 113 W CB 0.043 29.546 29.460 0.072 0.000 1.145 113 W HN 0.083 nan 8.180 nan 0.000 0.502 114 E N 0.826 120.937 120.200 -0.148 0.000 2.077 114 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 114 E C 2.057 178.404 176.600 -0.421 0.000 0.989 114 E CA 1.395 57.606 56.400 -0.316 0.000 0.800 114 E CB -0.891 28.693 29.700 -0.193 0.000 0.746 114 E HN 0.347 nan 8.360 nan 0.000 0.452 115 L N 0.048 120.936 121.223 -0.558 0.000 2.068 115 L HA -0.075 4.264 4.340 -0.000 0.000 0.204 115 L C 1.975 178.658 176.870 -0.311 0.000 1.076 115 L CA 1.890 56.391 54.840 -0.564 0.000 0.753 115 L CB -0.387 41.095 42.059 -0.961 0.000 0.910 115 L HN 0.116 nan 8.230 nan 0.000 0.439 116 H N -2.566 116.346 119.070 -0.262 0.000 2.465 116 H HA 0.110 4.666 4.556 -0.000 0.000 0.289 116 H C 1.765 176.926 175.328 -0.279 0.000 1.022 116 H CA 0.823 56.758 56.048 -0.189 0.000 1.340 116 H CB 0.733 30.433 29.762 -0.103 0.000 1.437 116 H HN 0.213 nan 8.280 nan 0.000 0.539 117 V N -0.048 119.663 119.914 -0.338 0.000 2.721 117 V HA -0.101 4.019 4.120 -0.000 0.000 0.236 117 V C 1.969 177.600 176.094 -0.771 0.000 1.116 117 V CA 0.472 62.392 62.300 -0.633 0.000 1.148 117 V CB 0.058 31.282 31.823 -0.998 0.000 0.886 117 V HN 0.281 nan 8.190 nan 0.000 0.490 118 M N 0.739 119.837 119.600 -0.837 0.000 2.213 118 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 118 M C 2.368 178.420 176.300 -0.413 0.000 1.062 118 M CA 1.961 56.877 55.300 -0.640 0.000 1.105 118 M CB -1.574 30.710 32.600 -0.527 0.000 1.385 118 M HN 0.407 nan 8.290 nan 0.000 0.417 119 A N 0.409 123.028 122.820 -0.334 0.000 1.908 119 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 119 A C 2.455 179.934 177.584 -0.176 0.000 1.181 119 A CA 2.368 54.278 52.037 -0.211 0.000 0.627 119 A CB -0.921 17.983 19.000 -0.160 0.000 0.818 119 A HN 0.487 nan 8.150 nan 0.000 0.445 120 A N -0.807 121.881 122.820 -0.220 0.000 1.930 120 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 120 A C 2.220 179.681 177.584 -0.205 0.000 1.175 120 A CA 1.600 53.580 52.037 -0.095 0.000 0.627 120 A CB -0.805 18.193 19.000 -0.003 0.000 0.815 120 A HN 0.375 nan 8.150 nan 0.000 0.443 121 V N 0.071 119.620 119.914 -0.608 0.000 2.295 121 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 121 V C 2.643 178.660 176.094 -0.130 0.000 1.049 121 V CA 2.338 64.341 62.300 -0.495 0.000 1.024 121 V CB -0.792 30.690 31.823 -0.569 0.000 0.648 121 V HN 0.538 nan 8.190 nan 0.000 0.447 122 R N -0.514 119.896 120.500 -0.151 0.000 2.090 122 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 122 R C 2.253 178.535 176.300 -0.030 0.000 1.110 122 R CA 1.003 57.058 56.100 -0.075 0.000 0.973 122 R CB -0.328 29.917 30.300 -0.092 0.000 0.869 122 R HN 0.394 nan 8.270 nan 0.000 0.440 123 L N 0.191 121.399 121.223 -0.026 0.000 2.141 123 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 123 L C 2.593 179.489 176.870 0.043 0.000 1.094 123 L CA 1.030 55.874 54.840 0.006 0.000 0.763 123 L CB -0.433 41.628 42.059 0.004 0.000 0.908 123 L HN 0.231 nan 8.230 nan 0.000 0.437 124 A N 0.040 122.920 122.820 0.100 0.000 1.873 124 A HA -0.193 4.126 4.320 -0.000 0.000 0.215 124 A C 2.394 180.028 177.584 0.082 0.000 1.186 124 A CA 1.349 53.466 52.037 0.133 0.000 0.616 124 A CB -0.450 18.716 19.000 0.277 0.000 0.823 124 A HN 0.276 nan 8.150 nan 0.000 0.442 125 R N -1.072 119.470 120.500 0.070 0.000 2.091 125 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 125 R C 2.258 178.574 176.300 0.027 0.000 1.136 125 R CA 1.352 57.478 56.100 0.044 0.000 0.959 125 R CB -0.506 29.810 30.300 0.028 0.000 0.856 125 R HN 0.550 nan 8.270 nan 0.000 0.437 126 G N -0.201 108.611 108.800 0.019 0.000 2.539 126 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.215 126 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.215 126 G C 1.311 176.218 174.900 0.011 0.000 1.141 126 G CA -0.006 45.100 45.100 0.011 0.000 0.806 126 G HN 0.119 nan 8.290 nan 0.000 0.533 127 L N -0.021 121.210 121.223 0.012 0.000 2.515 127 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 127 L C 2.636 179.508 176.870 0.004 0.000 1.079 127 L CA -0.096 54.747 54.840 0.005 0.000 0.857 127 L CB 0.176 42.232 42.059 -0.004 0.000 1.050 127 L HN -0.021 nan 8.230 nan 0.000 0.476 128 V N 1.303 121.224 119.914 0.012 0.000 2.380 128 V HA -0.184 3.935 4.120 -0.000 0.000 0.251 128 V C -0.298 175.798 176.094 0.004 0.000 1.063 128 V CA 2.164 64.469 62.300 0.008 0.000 1.055 128 V CB -1.208 30.626 31.823 0.018 0.000 0.657 128 V HN 0.312 nan 8.190 nan 0.000 0.455 129 P HA -0.070 nan 4.420 nan 0.000 0.217 129 P C 1.710 179.012 177.300 0.003 0.000 1.151 129 P CA 1.688 64.792 63.100 0.006 0.000 0.828 129 P CB -0.287 31.418 31.700 0.008 0.000 0.788 130 G N -0.537 108.265 108.800 0.004 0.000 2.402 130 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 130 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 130 G C 1.557 176.455 174.900 -0.003 0.000 1.162 130 G CA 0.759 45.861 45.100 0.004 0.000 0.777 130 G HN 0.211 nan 8.290 nan 0.000 0.539 131 M N -0.072 119.522 119.600 -0.010 0.000 2.132 131 M HA 0.028 4.508 4.480 -0.000 0.000 0.263 131 M C 2.608 178.899 176.300 -0.016 0.000 1.065 131 M CA 1.494 56.782 55.300 -0.020 0.000 1.122 131 M CB -0.112 32.471 32.600 -0.028 0.000 1.365 131 M HN 0.250 nan 8.290 nan 0.000 0.411 132 R N 0.102 120.596 120.500 -0.010 0.000 2.083 132 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 132 R C 1.964 178.261 176.300 -0.005 0.000 1.137 132 R CA 1.896 57.991 56.100 -0.008 0.000 0.951 132 R CB -0.446 29.851 30.300 -0.004 0.000 0.851 132 R HN 0.504 nan 8.270 nan 0.000 0.434 133 A N 0.656 123.475 122.820 -0.002 0.000 2.067 133 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 133 A C 1.914 179.498 177.584 0.000 0.000 1.158 133 A CA 1.123 53.160 52.037 0.001 0.000 0.661 133 A CB -0.248 18.754 19.000 0.004 0.000 0.801 133 A HN 0.352 nan 8.150 nan 0.000 0.452 134 R N -1.525 118.973 120.500 -0.003 0.000 2.310 134 R HA 0.231 4.571 4.340 -0.000 0.000 0.202 134 R C 1.226 177.522 176.300 -0.008 0.000 0.933 134 R CA 0.572 56.670 56.100 -0.004 0.000 1.054 134 R CB 0.042 30.337 30.300 -0.007 0.000 0.985 134 R HN 0.642 nan 8.270 nan 0.000 0.489 135 G N -0.590 108.205 108.800 -0.009 0.000 2.179 135 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 135 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 135 G C 0.369 175.260 174.900 -0.015 0.000 0.990 135 G CA -0.423 44.671 45.100 -0.010 0.000 0.646 135 G HN 0.756 nan 8.290 nan 0.000 0.517 136 G N -1.910 106.878 108.800 -0.020 0.000 2.316 136 G HA2 0.639 4.599 3.960 -0.000 0.000 0.349 136 G HA3 0.639 4.599 3.960 -0.000 0.000 0.349 136 G C 0.433 175.312 174.900 -0.036 0.000 1.274 136 G CA 1.043 46.128 45.100 -0.025 0.000 1.018 136 G HN 2.472 nan 8.290 nan 0.000 0.486 137 G N -1.857 106.918 108.800 -0.041 0.000 2.323 137 G HA2 0.808 4.768 3.960 -0.000 0.000 0.291 137 G HA3 0.808 4.768 3.960 -0.000 0.000 0.291 137 G C -0.873 173.994 174.900 -0.055 0.000 1.278 137 G CA 1.074 46.141 45.100 -0.056 0.000 0.860 137 G HN 2.501 nan 8.290 nan 0.000 0.504 138 A N -0.635 122.146 122.820 -0.065 0.000 2.449 138 A HA 0.859 5.179 4.320 -0.000 0.000 0.302 138 A C -1.051 176.495 177.584 -0.064 0.000 1.048 138 A CA -0.520 51.485 52.037 -0.054 0.000 0.708 138 A CB 1.239 20.213 19.000 -0.042 0.000 1.274 138 A HN 0.976 nan 8.150 nan 0.000 0.410 139 I N 3.114 123.647 120.570 -0.063 0.000 2.533 139 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 139 I C -1.011 175.022 176.117 -0.140 0.000 1.056 139 I CA -0.562 60.670 61.300 -0.114 0.000 1.057 139 I CB 1.814 39.738 38.000 -0.127 0.000 1.240 139 I HN 0.428 nan 8.210 nan 0.000 0.423 140 I N 4.832 125.318 120.570 -0.140 0.000 2.530 140 I HA 0.360 4.530 4.170 -0.000 0.000 0.297 140 I C -0.592 175.388 176.117 -0.227 0.000 1.011 140 I CA -0.699 60.550 61.300 -0.086 0.000 1.107 140 I CB 1.685 39.763 38.000 0.130 0.000 1.285 140 I HN 0.550 nan 8.210 nan 0.000 0.436 141 H N 3.231 122.364 119.070 0.104 0.000 2.511 141 H HA 0.257 4.813 4.556 -0.000 0.000 0.328 141 H C 0.050 175.441 175.328 0.104 0.000 1.044 141 H CA -0.364 55.748 56.048 0.106 0.000 1.212 141 H CB 0.971 30.780 29.762 0.079 0.000 1.428 141 H HN 0.473 nan 8.280 nan 0.000 0.483 142 N N 2.948 121.809 118.700 0.269 0.000 2.439 142 N HA 0.299 5.038 4.740 -0.000 0.000 0.243 142 N C 0.083 175.649 175.510 0.094 0.000 1.088 142 N CA -0.240 52.966 53.050 0.260 0.000 0.940 142 N CB 0.438 39.129 38.487 0.340 0.000 1.180 142 N HN 0.703 nan 8.380 nan 0.000 0.505 143 A N 3.074 125.896 122.820 0.003 0.000 2.984 143 A HA 0.512 4.832 4.320 -0.000 0.000 0.212 143 A C 0.346 177.860 177.584 -0.117 0.000 2.164 143 A CA 0.175 52.145 52.037 -0.112 0.000 0.982 143 A CB 0.055 18.972 19.000 -0.138 0.000 1.352 143 A HN 0.590 nan 8.150 nan 0.000 0.491 144 S N -3.088 112.538 115.700 -0.124 0.000 2.712 144 S HA 0.167 4.637 4.470 -0.000 0.000 0.279 144 S C 0.273 174.852 174.600 -0.036 0.000 1.025 144 S CA 0.037 58.222 58.200 -0.025 0.000 0.861 144 S CB -0.313 62.919 63.200 0.053 0.000 1.091 144 S HN 1.008 nan 8.310 nan 0.000 0.457 145 I N 2.148 122.755 120.570 0.061 0.000 2.335 145 I HA -0.132 4.037 4.170 -0.000 0.000 0.251 145 I C 2.101 178.309 176.117 0.153 0.000 1.129 145 I CA 1.985 63.391 61.300 0.176 0.000 1.402 145 I CB -0.203 37.920 38.000 0.205 0.000 1.069 145 I HN 0.783 nan 8.210 nan 0.000 0.424 146 C N 1.092 120.466 119.300 0.124 0.000 2.409 146 C HA -0.095 4.364 4.460 -0.000 0.000 0.284 146 C C 3.000 178.013 174.990 0.039 0.000 1.354 146 C CA 0.738 59.819 59.018 0.106 0.000 1.787 146 C CB -1.743 26.132 27.740 0.226 0.000 1.900 146 C HN 0.690 nan 8.230 nan 0.000 0.520 147 A N 0.610 123.422 122.820 -0.013 0.000 2.019 147 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 147 A C 2.154 179.760 177.584 0.037 0.000 1.164 147 A CA 2.365 54.382 52.037 -0.035 0.000 0.644 147 A CB -0.360 18.585 19.000 -0.091 0.000 0.805 147 A HN 0.727 nan 8.150 nan 0.000 0.449 148 V N -4.594 115.383 119.914 0.106 0.000 3.484 148 V HA 0.276 4.395 4.120 -0.000 0.000 0.252 148 V C 0.639 176.795 176.094 0.104 0.000 1.282 148 V CA 0.592 62.970 62.300 0.129 0.000 1.104 148 V CB -0.152 31.800 31.823 0.215 0.000 0.868 148 V HN 0.418 nan 8.190 nan 0.000 0.457 149 Q N 2.660 122.528 119.800 0.113 0.000 2.523 149 Q HA 0.470 4.810 4.340 -0.000 0.000 0.251 149 Q C -2.837 173.213 176.000 0.084 0.000 1.033 149 Q CA -2.173 53.684 55.803 0.090 0.000 0.746 149 Q CB 2.191 30.983 28.738 0.090 0.000 1.189 149 Q HN 0.420 nan 8.270 nan 0.000 0.508 150 P HA 0.086 nan 4.420 nan 0.000 0.275 150 P C -0.680 176.646 177.300 0.043 0.000 1.227 150 P CA -0.079 63.055 63.100 0.055 0.000 0.781 150 P CB 1.112 32.847 31.700 0.060 0.000 0.906 151 L N 3.794 124.983 121.223 -0.057 0.000 2.312 151 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 151 L C 2.018 178.748 176.870 -0.234 0.000 1.070 151 L CA -0.727 54.017 54.840 -0.160 0.000 0.805 151 L CB 0.738 42.520 42.059 -0.460 0.000 1.174 151 L HN 0.597 nan 8.230 nan 0.000 0.434 152 W N 2.974 124.225 121.300 -0.080 0.000 2.350 152 W HA -0.245 4.415 4.660 -0.000 0.000 0.289 152 W C 1.422 177.940 176.519 -0.003 0.000 1.215 152 W CA 0.977 58.324 57.345 0.003 0.000 1.236 152 W CB -0.982 28.536 29.460 0.098 0.000 1.130 152 W HN 0.737 nan 8.180 nan 0.000 0.541 153 Y N 2.302 121.973 120.300 -1.049 0.000 2.511 153 Y HA 0.234 4.784 4.550 -0.000 0.000 0.279 153 Y C 0.734 176.333 175.900 -0.503 0.000 1.157 153 Y CA 0.618 58.051 58.100 -1.111 0.000 1.300 153 Y CB -1.059 36.465 38.460 -1.559 0.000 1.052 153 Y HN 0.178 nan 8.280 nan 0.000 0.529 154 E N 1.293 121.126 120.200 -0.612 0.000 3.651 154 E HA 0.249 4.599 4.350 -0.000 0.000 0.220 154 E C -2.496 173.968 176.600 -0.228 0.000 1.222 154 E CA -2.131 54.045 56.400 -0.374 0.000 1.114 154 E CB 0.956 30.392 29.700 -0.440 0.000 1.278 154 E HN 0.109 nan 8.360 nan 0.000 0.412 155 P HA -0.170 nan 4.420 nan 0.000 0.216 155 P C 1.446 178.653 177.300 -0.154 0.000 1.150 155 P CA 0.989 64.044 63.100 -0.074 0.000 0.837 155 P CB 0.275 31.989 31.700 0.024 0.000 0.786 156 I N -1.867 118.425 120.570 -0.463 0.000 2.202 156 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 156 I C 2.787 178.750 176.117 -0.257 0.000 1.091 156 I CA 1.422 62.319 61.300 -0.672 0.000 1.368 156 I CB -0.927 36.386 38.000 -1.144 0.000 1.058 156 I HN -0.138 nan 8.210 nan 0.000 0.410 157 Y N 2.679 122.748 120.300 -0.386 0.000 2.081 157 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 157 Y C 2.503 178.369 175.900 -0.057 0.000 1.163 157 Y CA 1.966 59.981 58.100 -0.141 0.000 1.135 157 Y CB -0.386 37.980 38.460 -0.157 0.000 0.970 157 Y HN 0.218 nan 8.280 nan 0.000 0.498 158 N N -0.148 118.582 118.700 0.051 0.000 2.069 158 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 158 N C 1.997 177.509 175.510 0.003 0.000 1.031 158 N CA 1.869 54.922 53.050 0.004 0.000 0.852 158 N CB -0.890 37.620 38.487 0.039 0.000 1.018 158 N HN 0.327 nan 8.380 nan 0.000 0.423 159 V N 1.445 121.407 119.914 0.080 0.000 2.343 159 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 159 V C 2.568 178.758 176.094 0.159 0.000 1.051 159 V CA 2.228 64.625 62.300 0.161 0.000 1.036 159 V CB -1.103 30.922 31.823 0.336 0.000 0.654 159 V HN 0.548 nan 8.190 nan 0.000 0.451 160 T N -2.682 111.971 114.554 0.165 0.000 2.942 160 T HA -0.101 4.248 4.350 -0.000 0.000 0.265 160 T C 1.870 176.600 174.700 0.050 0.000 1.062 160 T CA 0.652 62.892 62.100 0.233 0.000 1.139 160 T CB -0.162 68.940 68.868 0.391 0.000 0.883 160 T HN 0.234 nan 8.240 nan 0.000 0.468 161 K N 1.632 121.934 120.400 -0.163 0.000 2.103 161 K HA 0.297 4.617 4.320 -0.000 0.000 0.204 161 K C 2.721 179.241 176.600 -0.134 0.000 1.052 161 K CA 1.174 57.282 56.287 -0.299 0.000 0.945 161 K CB -0.961 31.197 32.500 -0.571 0.000 0.722 161 K HN 0.484 nan 8.250 nan 0.000 0.443 162 A N 1.670 124.455 122.820 -0.059 0.000 1.883 162 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 162 A C 2.426 180.029 177.584 0.032 0.000 1.186 162 A CA 2.359 54.394 52.037 -0.002 0.000 0.624 162 A CB -0.712 18.309 19.000 0.035 0.000 0.822 162 A HN 0.297 nan 8.150 nan 0.000 0.444 163 A N -0.670 122.201 122.820 0.086 0.000 1.933 163 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 163 A C 2.147 179.779 177.584 0.080 0.000 1.175 163 A CA 1.781 53.904 52.037 0.143 0.000 0.628 163 A CB -0.600 18.586 19.000 0.310 0.000 0.814 163 A HN 0.802 nan 8.150 nan 0.000 0.444 164 L N -0.723 120.505 121.223 0.010 0.000 2.056 164 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 164 L C 2.443 179.291 176.870 -0.037 0.000 1.078 164 L CA 2.557 57.376 54.840 -0.035 0.000 0.749 164 L CB -0.499 41.508 42.059 -0.087 0.000 0.901 164 L HN 0.526 nan 8.230 nan 0.000 0.433 165 M N -1.466 118.102 119.600 -0.053 0.000 2.108 165 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 165 M C 2.264 178.528 176.300 -0.060 0.000 1.066 165 M CA 2.350 57.608 55.300 -0.071 0.000 1.107 165 M CB -0.134 32.418 32.600 -0.079 0.000 1.356 165 M HN 0.491 nan 8.290 nan 0.000 0.406 166 M N 0.250 119.840 119.600 -0.016 0.000 2.086 166 M HA -0.186 4.293 4.480 -0.000 0.000 0.261 166 M C 1.792 178.071 176.300 -0.035 0.000 1.067 166 M CA 1.853 57.146 55.300 -0.011 0.000 1.116 166 M CB -0.984 31.638 32.600 0.036 0.000 1.348 166 M HN 0.435 nan 8.290 nan 0.000 0.407 167 F N -0.154 119.716 119.950 -0.133 0.000 2.120 167 F HA -0.234 4.292 4.527 -0.000 0.000 0.300 167 F C 2.541 178.195 175.800 -0.243 0.000 1.095 167 F CA 2.119 60.009 58.000 -0.183 0.000 1.249 167 F CB -1.139 37.712 39.000 -0.247 0.000 0.995 167 F HN 0.310 nan 8.300 nan 0.000 0.480 168 S N -0.296 115.110 115.700 -0.489 0.000 2.368 168 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 168 S C 2.164 176.584 174.600 -0.299 0.000 1.030 168 S CA 1.671 59.587 58.200 -0.473 0.000 0.999 168 S CB -0.471 62.638 63.200 -0.152 0.000 0.844 168 S HN 0.402 nan 8.310 nan 0.000 0.459 169 K N 1.059 121.325 120.400 -0.225 0.000 2.025 169 K HA -0.058 4.261 4.320 -0.000 0.000 0.207 169 K C 2.276 178.763 176.600 -0.189 0.000 1.049 169 K CA 2.361 58.551 56.287 -0.162 0.000 0.933 169 K CB -1.230 31.204 32.500 -0.110 0.000 0.714 169 K HN 0.588 nan 8.250 nan 0.000 0.438 170 T N -0.823 113.588 114.554 -0.237 0.000 2.821 170 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 170 T C 1.849 176.381 174.700 -0.280 0.000 1.046 170 T CA 1.144 63.117 62.100 -0.211 0.000 1.139 170 T CB -0.430 68.348 68.868 -0.150 0.000 0.871 170 T HN 0.150 nan 8.240 nan 0.000 0.454 171 L N 1.795 122.718 121.223 -0.499 0.000 2.046 171 L HA 0.245 4.585 4.340 -0.000 0.000 0.208 171 L C 2.900 179.648 176.870 -0.203 0.000 1.077 171 L CA 1.694 56.289 54.840 -0.409 0.000 0.747 171 L CB -1.205 40.476 42.059 -0.631 0.000 0.896 171 L HN 0.366 nan 8.230 nan 0.000 0.432 172 A N -1.050 121.665 122.820 -0.175 0.000 1.908 172 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 172 A C 2.379 179.906 177.584 -0.096 0.000 1.181 172 A CA 2.638 54.611 52.037 -0.107 0.000 0.627 172 A CB -1.419 17.525 19.000 -0.093 0.000 0.818 172 A HN 0.622 nan 8.150 nan 0.000 0.445 173 T N -2.540 111.953 114.554 -0.102 0.000 2.951 173 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 173 T C 1.691 176.351 174.700 -0.066 0.000 1.073 173 T CA 1.457 63.510 62.100 -0.078 0.000 1.134 173 T CB -0.189 68.637 68.868 -0.071 0.000 0.884 173 T HN 0.640 nan 8.240 nan 0.000 0.479 174 E N 1.115 121.270 120.200 -0.076 0.000 2.112 174 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 174 E C 2.032 178.605 176.600 -0.044 0.000 0.979 174 E CA 1.256 57.623 56.400 -0.054 0.000 0.814 174 E CB 0.102 29.768 29.700 -0.056 0.000 0.762 174 E HN 0.569 nan 8.360 nan 0.000 0.460 175 V N -1.115 118.768 119.914 -0.051 0.000 3.621 175 V HA 0.124 4.244 4.120 -0.000 0.000 0.285 175 V C 1.867 177.939 176.094 -0.037 0.000 1.346 175 V CA 0.079 62.357 62.300 -0.036 0.000 1.104 175 V CB 0.109 31.914 31.823 -0.030 0.000 0.913 175 V HN 0.168 nan 8.190 nan 0.000 0.432 176 I N 2.743 123.286 120.570 -0.045 0.000 2.454 176 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 176 I C 2.447 178.544 176.117 -0.033 0.000 1.156 176 I CA 2.137 63.410 61.300 -0.045 0.000 1.433 176 I CB -0.328 37.635 38.000 -0.061 0.000 1.082 176 I HN 0.555 nan 8.210 nan 0.000 0.432 177 K N -0.808 119.575 120.400 -0.028 0.000 2.362 177 K HA -0.118 4.202 4.320 -0.000 0.000 0.200 177 K C 0.637 177.228 176.600 -0.015 0.000 1.046 177 K CA 1.437 57.712 56.287 -0.019 0.000 0.952 177 K CB -0.355 32.136 32.500 -0.016 0.000 0.753 177 K HN 0.253 nan 8.250 nan 0.000 0.466 178 D N 1.282 121.672 120.400 -0.017 0.000 2.325 178 D HA -0.020 4.620 4.640 -0.000 0.000 0.225 178 D C -0.258 176.032 176.300 -0.017 0.000 1.096 178 D CA 0.092 54.084 54.000 -0.015 0.000 0.844 178 D CB -0.169 40.622 40.800 -0.014 0.000 0.925 178 D HN 0.258 nan 8.370 nan 0.000 0.513 179 N N 0.337 119.026 118.700 -0.019 0.000 2.747 179 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 179 N C -1.055 174.439 175.510 -0.026 0.000 1.107 179 N CA 0.352 53.390 53.050 -0.020 0.000 0.707 179 N CB -1.397 37.082 38.487 -0.014 0.000 1.054 179 N HN 0.276 nan 8.380 nan 0.000 0.555 180 I N 0.975 121.527 120.570 -0.029 0.000 2.339 180 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 180 I C 0.428 176.523 176.117 -0.038 0.000 0.994 180 I CA -0.638 60.642 61.300 -0.033 0.000 1.191 180 I CB 1.307 39.290 38.000 -0.029 0.000 1.343 180 I HN -0.036 nan 8.210 nan 0.000 0.458 181 R N 5.428 125.905 120.500 -0.038 0.000 2.229 181 R HA 0.606 4.945 4.340 -0.000 0.000 0.328 181 R C -1.071 175.213 176.300 -0.027 0.000 1.009 181 R CA -0.649 55.429 56.100 -0.036 0.000 0.864 181 R CB 1.874 32.154 30.300 -0.034 0.000 1.085 181 R HN 0.333 nan 8.270 nan 0.000 0.453 182 V N 4.005 123.906 119.914 -0.022 0.000 2.459 182 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 182 V C -0.136 175.975 176.094 0.028 0.000 1.029 182 V CA -0.800 61.499 62.300 -0.001 0.000 0.874 182 V CB 1.608 33.433 31.823 0.003 0.000 0.985 182 V HN 0.805 nan 8.190 nan 0.000 0.438 183 N N 1.576 120.314 118.700 0.062 0.000 2.647 183 N HA 0.525 5.265 4.740 -0.000 0.000 0.266 183 N C -1.549 174.021 175.510 0.100 0.000 1.373 183 N CA -0.365 52.741 53.050 0.093 0.000 0.807 183 N CB 2.378 40.990 38.487 0.209 0.000 1.513 183 N HN 0.697 nan 8.380 nan 0.000 0.505 184 C N 1.161 120.489 119.300 0.047 0.000 2.456 184 C HA 0.718 5.178 4.460 -0.000 0.000 0.325 184 C C -0.610 174.331 174.990 -0.082 0.000 1.217 184 C CA -0.456 58.564 59.018 0.004 0.000 1.687 184 C CB -0.421 27.285 27.740 -0.057 0.000 2.270 184 C HN 0.591 nan 8.230 nan 0.000 0.499 185 I N 5.471 125.946 120.570 -0.157 0.000 2.433 185 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 185 I C -0.725 175.234 176.117 -0.263 0.000 1.001 185 I CA -0.255 60.868 61.300 -0.296 0.000 1.119 185 I CB 1.635 39.264 38.000 -0.618 0.000 1.289 185 I HN 0.632 nan 8.210 nan 0.000 0.438 186 N N 7.287 125.748 118.700 -0.398 0.000 2.626 186 N HA 0.377 5.116 4.740 -0.000 0.000 0.242 186 N C -2.693 172.709 175.510 -0.181 0.000 1.005 186 N CA -1.514 51.305 53.050 -0.386 0.000 0.905 186 N CB 1.555 39.510 38.487 -0.886 0.000 1.128 186 N HN 0.168 nan 8.380 nan 0.000 0.512 187 P HA 0.213 nan 4.420 nan 0.000 0.277 187 P C 0.628 177.974 177.300 0.077 0.000 1.240 187 P CA -0.234 62.897 63.100 0.053 0.000 0.798 187 P CB 1.107 32.891 31.700 0.141 0.000 0.979 188 G N 1.795 110.629 108.800 0.057 0.000 2.783 188 G HA2 0.299 4.259 3.960 -0.000 0.000 0.182 188 G HA3 0.299 4.259 3.960 -0.000 0.000 0.182 188 G C -0.492 174.392 174.900 -0.028 0.000 1.516 188 G CA -0.752 44.356 45.100 0.014 0.000 1.079 188 G HN 0.402 nan 8.290 nan 0.000 0.573 189 L N 1.373 122.459 121.223 -0.229 0.000 2.456 189 L HA 0.226 4.566 4.340 -0.000 0.000 0.277 189 L C -0.565 176.165 176.870 -0.234 0.000 1.124 189 L CA -0.114 54.417 54.840 -0.516 0.000 0.880 189 L CB 0.233 41.491 42.059 -1.335 0.000 1.192 189 L HN 0.134 nan 8.230 nan 0.000 0.463 190 I N 4.996 125.640 120.570 0.123 0.000 2.389 190 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 190 I C -0.061 176.318 176.117 0.436 0.000 0.999 190 I CA -0.894 60.566 61.300 0.266 0.000 1.129 190 I CB 1.732 39.879 38.000 0.245 0.000 1.288 190 I HN 0.400 nan 8.210 nan 0.000 0.444 191 L N 8.193 129.647 121.223 0.384 0.000 2.515 191 L HA 0.263 4.603 4.340 -0.000 0.000 0.281 191 L C 0.532 177.543 176.870 0.235 0.000 1.131 191 L CA 0.717 55.686 54.840 0.215 0.000 0.905 191 L CB -0.267 41.822 42.059 0.050 0.000 1.246 191 L HN 0.865 nan 8.230 nan 0.000 0.463 192 T N 1.827 116.594 114.554 0.355 0.000 2.910 192 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 192 T C -2.019 172.789 174.700 0.181 0.000 1.050 192 T CA -1.714 60.532 62.100 0.245 0.000 1.011 192 T CB 1.343 70.364 68.868 0.254 0.000 1.195 192 T HN 0.207 nan 8.240 nan 0.000 0.540 193 P HA -0.040 nan 4.420 nan 0.000 0.218 193 P C 0.818 178.115 177.300 -0.006 0.000 1.148 193 P CA 1.001 64.111 63.100 0.016 0.000 0.822 193 P CB -0.016 31.681 31.700 -0.004 0.000 0.784 194 D N -2.376 118.018 120.400 -0.010 0.000 2.224 194 D HA -0.106 4.533 4.640 -0.000 0.000 0.205 194 D C 1.786 178.028 176.300 -0.097 0.000 0.965 194 D CA 0.776 54.719 54.000 -0.095 0.000 0.852 194 D CB -0.614 40.088 40.800 -0.163 0.000 0.947 194 D HN 0.255 nan 8.370 nan 0.000 0.494 195 W N 0.938 122.245 121.300 0.012 0.000 2.381 195 W HA -0.021 4.639 4.660 -0.000 0.000 0.301 195 W C 2.271 178.781 176.519 -0.016 0.000 1.205 195 W CA 0.395 57.763 57.345 0.040 0.000 1.285 195 W CB -0.205 29.283 29.460 0.047 0.000 1.133 195 W HN -0.070 nan 8.180 nan 0.000 0.521 196 I N 0.350 120.998 120.570 0.131 0.000 2.179 196 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 196 I C 2.476 178.475 176.117 -0.198 0.000 1.088 196 I CA 1.576 62.808 61.300 -0.113 0.000 1.357 196 I CB -0.770 37.025 38.000 -0.342 0.000 1.051 196 I HN -0.044 nan 8.210 nan 0.000 0.409 197 K N 0.952 121.258 120.400 -0.158 0.000 2.063 197 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 197 K C 2.057 178.579 176.600 -0.130 0.000 1.048 197 K CA 2.130 58.320 56.287 -0.162 0.000 0.928 197 K CB -0.181 32.239 32.500 -0.134 0.000 0.713 197 K HN 0.200 nan 8.250 nan 0.000 0.442 198 T N 0.864 115.359 114.554 -0.098 0.000 2.684 198 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 198 T C 1.914 176.543 174.700 -0.118 0.000 1.036 198 T CA 1.523 63.559 62.100 -0.107 0.000 1.148 198 T CB -0.394 68.410 68.868 -0.106 0.000 0.863 198 T HN 0.476 nan 8.240 nan 0.000 0.436 199 A N 1.541 124.373 122.820 0.020 0.000 1.933 199 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 199 A C 2.255 179.829 177.584 -0.016 0.000 1.175 199 A CA 1.652 53.708 52.037 0.032 0.000 0.628 199 A CB -0.409 18.879 19.000 0.479 0.000 0.814 199 A HN 0.484 nan 8.150 nan 0.000 0.444 200 K N -0.813 119.564 120.400 -0.038 0.000 2.062 200 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 200 K C 2.129 178.684 176.600 -0.075 0.000 1.051 200 K CA 1.369 57.624 56.287 -0.052 0.000 0.941 200 K CB -0.089 32.300 32.500 -0.185 0.000 0.719 200 K HN 0.487 nan 8.250 nan 0.000 0.440 201 E N 1.567 121.698 120.200 -0.115 0.000 2.077 201 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 201 E C 1.680 178.206 176.600 -0.124 0.000 0.989 201 E CA 1.276 57.611 56.400 -0.110 0.000 0.800 201 E CB -0.196 29.434 29.700 -0.117 0.000 0.746 201 E HN 0.213 nan 8.360 nan 0.000 0.452 202 L N 0.182 121.281 121.223 -0.207 0.000 2.376 202 L HA 0.005 4.345 4.340 -0.000 0.000 0.219 202 L C 1.937 178.707 176.870 -0.166 0.000 1.133 202 L CA 1.412 56.107 54.840 -0.243 0.000 0.816 202 L CB -0.462 41.319 42.059 -0.463 0.000 0.933 202 L HN 0.272 nan 8.230 nan 0.000 0.449 203 T N -3.962 110.525 114.554 -0.113 0.000 3.105 203 T HA 0.042 4.392 4.350 -0.000 0.000 0.253 203 T C 1.546 176.257 174.700 0.018 0.000 1.047 203 T CA -0.307 61.789 62.100 -0.007 0.000 0.944 203 T CB 0.023 68.934 68.868 0.072 0.000 1.016 203 T HN 0.370 nan 8.240 nan 0.000 0.544 204 K N 1.163 121.560 120.400 -0.006 0.000 2.209 204 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 204 K C 0.829 177.434 176.600 0.009 0.000 1.048 204 K CA 1.438 57.727 56.287 0.003 0.000 0.940 204 K CB -0.111 32.379 32.500 -0.015 0.000 0.729 204 K HN 0.152 nan 8.250 nan 0.000 0.451 205 D N 0.983 121.387 120.400 0.007 0.000 2.369 205 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 205 D C 0.236 176.548 176.300 0.020 0.000 1.077 205 D CA 0.284 54.290 54.000 0.011 0.000 0.842 205 D CB 0.209 41.013 40.800 0.007 0.000 0.947 205 D HN 0.630 nan 8.370 nan 0.000 0.509 206 N N -1.253 117.463 118.700 0.027 0.000 2.299 206 N HA 0.246 4.986 4.740 -0.000 0.000 0.246 206 N C 0.987 176.521 175.510 0.040 0.000 1.254 206 N CA -0.023 53.048 53.050 0.034 0.000 0.879 206 N CB 1.419 39.931 38.487 0.042 0.000 1.214 206 N HN -0.007 nan 8.380 nan 0.000 0.510 207 G N -0.092 108.732 108.800 0.040 0.000 2.367 207 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.181 207 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.181 207 G C 0.793 175.727 174.900 0.057 0.000 1.000 207 G CA -0.239 44.886 45.100 0.042 0.000 0.693 207 G HN 0.921 nan 8.290 nan 0.000 0.480 208 G N 0.200 109.045 108.800 0.074 0.000 2.187 208 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 208 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 208 G C 0.160 175.155 174.900 0.158 0.000 1.000 208 G CA 1.134 46.308 45.100 0.123 0.000 0.718 208 G HN 1.332 nan 8.290 nan 0.000 0.519 209 D N 0.936 121.393 120.400 0.095 0.000 2.558 209 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 209 D C 1.792 178.112 176.300 0.035 0.000 1.143 209 D CA -0.503 53.502 54.000 0.009 0.000 1.010 209 D CB -0.729 40.065 40.800 -0.011 0.000 1.068 209 D HN 0.542 nan 8.370 nan 0.000 0.511 210 W N 2.709 124.046 121.300 0.060 0.000 2.402 210 W HA -0.083 4.577 4.660 -0.000 0.000 0.286 210 W C 0.926 177.513 176.519 0.113 0.000 1.221 210 W CA 0.139 57.537 57.345 0.089 0.000 1.257 210 W CB -0.493 28.990 29.460 0.039 0.000 1.120 210 W HN 0.156 nan 8.180 nan 0.000 0.551 211 K N 0.847 120.759 120.400 -0.814 0.000 2.057 211 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 211 K C 2.635 179.095 176.600 -0.233 0.000 1.049 211 K CA 1.748 57.631 56.287 -0.675 0.000 0.931 211 K CB -0.754 31.232 32.500 -0.857 0.000 0.714 211 K HN 0.270 nan 8.250 nan 0.000 0.440 212 G N 0.352 109.059 108.800 -0.154 0.000 2.422 212 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 212 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 212 G C 1.377 176.300 174.900 0.038 0.000 1.140 212 G CA 0.549 45.621 45.100 -0.046 0.000 0.775 212 G HN 0.291 nan 8.290 nan 0.000 0.545 213 Y N 1.224 121.537 120.300 0.022 0.000 2.114 213 Y HA -0.071 4.478 4.550 -0.000 0.000 0.284 213 Y C 2.586 178.558 175.900 0.120 0.000 1.143 213 Y CA 1.454 59.611 58.100 0.094 0.000 1.135 213 Y CB -0.321 38.230 38.460 0.151 0.000 0.980 213 Y HN 0.104 nan 8.280 nan 0.000 0.499 214 L N -0.085 121.215 121.223 0.128 0.000 2.042 214 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 214 L C 2.570 179.459 176.870 0.032 0.000 1.076 214 L CA 1.798 56.647 54.840 0.014 0.000 0.749 214 L CB -0.763 41.221 42.059 -0.126 0.000 0.893 214 L HN 0.252 nan 8.230 nan 0.000 0.432 215 Q N 0.404 120.196 119.800 -0.014 0.000 2.135 215 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 215 Q C 2.359 178.347 176.000 -0.020 0.000 0.981 215 Q CA 2.300 58.103 55.803 0.000 0.000 0.856 215 Q CB -0.232 28.488 28.738 -0.031 0.000 0.902 215 Q HN 0.588 nan 8.270 nan 0.000 0.425 216 S N -1.673 113.981 115.700 -0.076 0.000 2.387 216 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 216 S C 1.983 176.522 174.600 -0.102 0.000 1.026 216 S CA 1.024 59.168 58.200 -0.094 0.000 0.972 216 S CB -0.739 62.394 63.200 -0.111 0.000 0.814 216 S HN 0.196 nan 8.310 nan 0.000 0.477 217 V N 2.849 122.675 119.914 -0.148 0.000 2.252 217 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 217 V C 3.210 179.316 176.094 0.021 0.000 1.056 217 V CA 1.976 64.262 62.300 -0.024 0.000 1.022 217 V CB -1.579 30.250 31.823 0.010 0.000 0.641 217 V HN 0.695 nan 8.190 nan 0.000 0.445 218 A N -0.305 122.519 122.820 0.008 0.000 1.902 218 A HA -0.238 4.081 4.320 -0.000 0.000 0.217 218 A C 1.969 179.533 177.584 -0.034 0.000 1.181 218 A CA 1.946 53.944 52.037 -0.066 0.000 0.623 218 A CB -0.644 18.362 19.000 0.010 0.000 0.818 218 A HN 0.554 nan 8.150 nan 0.000 0.443 219 D N -0.617 119.768 120.400 -0.025 0.000 2.144 219 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 219 D C 1.866 178.133 176.300 -0.055 0.000 0.984 219 D CA 1.467 55.445 54.000 -0.035 0.000 0.834 219 D CB -0.255 40.524 40.800 -0.035 0.000 0.955 219 D HN 0.737 nan 8.370 nan 0.000 0.465 220 E N -0.679 119.472 120.200 -0.082 0.000 2.230 220 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 220 E C 1.340 177.808 176.600 -0.220 0.000 0.987 220 E CA 0.665 56.964 56.400 -0.169 0.000 0.841 220 E CB 0.253 29.803 29.700 -0.251 0.000 0.783 220 E HN 0.378 nan 8.360 nan 0.000 0.481 221 H N -1.069 117.973 119.070 -0.047 0.000 2.615 221 H HA 0.348 4.904 4.556 -0.000 0.000 0.275 221 H C -0.027 175.261 175.328 -0.067 0.000 0.981 221 H CA 0.729 56.749 56.048 -0.046 0.000 1.252 221 H CB 1.047 30.774 29.762 -0.058 0.000 1.447 221 H HN 0.053 nan 8.280 nan 0.000 0.498 222 A N 1.592 124.424 122.820 0.020 0.000 2.319 222 A HA 0.427 4.747 4.320 -0.000 0.000 0.310 222 A C -1.884 175.685 177.584 -0.024 0.000 1.152 222 A CA -1.478 50.545 52.037 -0.023 0.000 0.783 222 A CB 1.340 20.289 19.000 -0.085 0.000 1.184 222 A HN -0.110 nan 8.150 nan 0.000 0.474 223 P HA -0.186 nan 4.420 nan 0.000 0.217 223 P C 1.275 178.566 177.300 -0.017 0.000 1.148 223 P CA 0.946 64.036 63.100 -0.017 0.000 0.828 223 P CB 0.172 31.863 31.700 -0.015 0.000 0.783 224 I N -0.877 119.682 120.570 -0.019 0.000 2.756 224 I HA -0.157 4.012 4.170 -0.000 0.000 0.262 224 I C 0.425 176.535 176.117 -0.011 0.000 1.225 224 I CA 0.965 62.257 61.300 -0.013 0.000 1.472 224 I CB -0.374 37.620 38.000 -0.011 0.000 1.094 224 I HN -0.077 nan 8.210 nan 0.000 0.454 225 K N 1.318 121.707 120.400 -0.019 0.000 3.069 225 K HA -0.234 4.086 4.320 -0.000 0.000 0.267 225 K C -0.199 176.405 176.600 0.008 0.000 1.082 225 K CA 0.828 57.108 56.287 -0.012 0.000 0.782 225 K CB -1.405 31.089 32.500 -0.009 0.000 1.230 225 K HN 0.620 nan 8.250 nan 0.000 0.488 226 R N -1.646 118.859 120.500 0.008 0.000 2.734 226 R HA 0.489 4.828 4.340 -0.000 0.000 0.271 226 R C -0.895 175.432 176.300 0.045 0.000 1.021 226 R CA -1.124 55.019 56.100 0.072 0.000 0.893 226 R CB 0.567 30.908 30.300 0.068 0.000 1.244 226 R HN -0.151 nan 8.270 nan 0.000 0.464 227 F N 0.985 120.886 119.950 -0.082 0.000 2.444 227 F HA 0.477 5.004 4.527 -0.000 0.000 0.331 227 F C 1.100 176.878 175.800 -0.037 0.000 1.167 227 F CA 0.387 58.329 58.000 -0.097 0.000 1.262 227 F CB 1.024 39.942 39.000 -0.136 0.000 1.196 227 F HN 0.766 nan 8.300 nan 0.000 0.583 228 A N 1.340 124.235 122.820 0.125 0.000 2.304 228 A HA 0.510 4.830 4.320 -0.000 0.000 0.271 228 A C -0.104 177.571 177.584 0.152 0.000 1.091 228 A CA -0.361 51.746 52.037 0.117 0.000 0.812 228 A CB -0.052 19.002 19.000 0.089 0.000 1.056 228 A HN 0.779 nan 8.150 nan 0.000 0.489 229 S N 1.357 117.127 115.700 0.118 0.000 2.601 229 S HA 0.391 4.861 4.470 -0.000 0.000 0.271 229 S C -2.134 172.531 174.600 0.109 0.000 1.305 229 S CA -0.954 57.311 58.200 0.109 0.000 1.022 229 S CB 0.837 64.087 63.200 0.084 0.000 0.940 229 S HN 0.414 nan 8.310 nan 0.000 0.525 230 P HA -0.131 nan 4.420 nan 0.000 0.218 230 P C 1.434 178.773 177.300 0.066 0.000 1.148 230 P CA 1.151 64.302 63.100 0.086 0.000 0.822 230 P CB 0.074 31.815 31.700 0.069 0.000 0.784 231 E N 0.628 120.865 120.200 0.062 0.000 2.072 231 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 231 E C 2.008 178.645 176.600 0.062 0.000 0.985 231 E CA 1.203 57.632 56.400 0.048 0.000 0.801 231 E CB -0.208 29.521 29.700 0.048 0.000 0.750 231 E HN 0.359 nan 8.360 nan 0.000 0.452 232 E N 0.707 120.954 120.200 0.077 0.000 2.110 232 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 232 E C 2.322 179.003 176.600 0.135 0.000 0.988 232 E CA 0.987 57.441 56.400 0.089 0.000 0.804 232 E CB -0.409 29.339 29.700 0.080 0.000 0.745 232 E HN 0.292 nan 8.360 nan 0.000 0.458 233 L N 1.612 122.927 121.223 0.153 0.000 2.042 233 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 233 L C 2.531 179.595 176.870 0.323 0.000 1.076 233 L CA 2.254 57.236 54.840 0.235 0.000 0.749 233 L CB -0.840 41.356 42.059 0.228 0.000 0.893 233 L HN 0.253 nan 8.230 nan 0.000 0.432 234 A N -0.518 122.406 122.820 0.172 0.000 1.978 234 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 234 A C 2.056 179.713 177.584 0.121 0.000 1.170 234 A CA 1.762 53.859 52.037 0.101 0.000 0.636 234 A CB -0.828 18.137 19.000 -0.060 0.000 0.810 234 A HN 0.627 nan 8.150 nan 0.000 0.448 235 N N -0.868 117.890 118.700 0.097 0.000 2.094 235 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 235 N C 1.387 176.949 175.510 0.086 0.000 1.023 235 N CA 1.553 54.629 53.050 0.043 0.000 0.857 235 N CB -0.599 37.908 38.487 0.033 0.000 1.013 235 N HN 0.594 nan 8.380 nan 0.000 0.426 236 F N 0.047 120.038 119.950 0.068 0.000 2.186 236 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 236 F C 1.866 177.664 175.800 -0.002 0.000 1.090 236 F CA 0.850 58.864 58.000 0.023 0.000 1.307 236 F CB -0.141 38.831 39.000 -0.047 0.000 1.019 236 F HN -0.089 nan 8.300 nan 0.000 0.489 237 F N -0.736 119.315 119.950 0.168 0.000 2.102 237 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 237 F C 2.277 178.035 175.800 -0.069 0.000 1.105 237 F CA 1.389 59.432 58.000 0.072 0.000 1.239 237 F CB -0.993 38.010 39.000 0.005 0.000 0.991 237 F HN -0.297 nan 8.300 nan 0.000 0.474 238 V N -0.294 119.542 119.914 -0.130 0.000 2.295 238 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 238 V C 2.100 178.157 176.094 -0.063 0.000 1.049 238 V CA 1.879 63.974 62.300 -0.343 0.000 1.024 238 V CB -0.862 30.713 31.823 -0.413 0.000 0.648 238 V HN 0.317 nan 8.190 nan 0.000 0.447 239 F N 0.415 120.264 119.950 -0.170 0.000 2.069 239 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 239 F C 2.110 177.816 175.800 -0.157 0.000 1.113 239 F CA 1.740 59.617 58.000 -0.205 0.000 1.214 239 F CB -0.348 38.425 39.000 -0.378 0.000 0.978 239 F HN 0.002 nan 8.300 nan 0.000 0.474 240 L N -0.736 120.355 121.223 -0.219 0.000 2.191 240 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 240 L C 1.930 178.710 176.870 -0.151 0.000 1.103 240 L CA 0.965 55.668 54.840 -0.228 0.000 0.769 240 L CB -0.699 41.330 42.059 -0.050 0.000 0.908 240 L HN 0.273 nan 8.230 nan 0.000 0.438 241 C N -0.545 118.745 119.300 -0.016 0.000 2.625 241 C HA 0.119 4.579 4.460 -0.000 0.000 0.285 241 C C 1.668 176.648 174.990 -0.015 0.000 1.279 241 C CA -0.455 58.594 59.018 0.051 0.000 1.698 241 C CB -1.535 26.369 27.740 0.273 0.000 1.821 241 C HN 0.505 nan 8.230 nan 0.000 0.600 242 S N 0.232 115.840 115.700 -0.153 0.000 2.738 242 S HA 0.330 4.800 4.470 -0.000 0.000 0.284 242 S C 0.671 175.165 174.600 -0.177 0.000 1.146 242 S CA -0.289 57.822 58.200 -0.148 0.000 0.997 242 S CB 0.733 63.811 63.200 -0.204 0.000 1.081 242 S HN 0.309 nan 8.310 nan 0.000 0.553 243 E N 0.216 120.341 120.200 -0.125 0.000 2.511 243 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 243 E C 1.178 177.704 176.600 -0.123 0.000 1.066 243 E CA 0.133 56.472 56.400 -0.101 0.000 0.871 243 E CB -0.045 29.619 29.700 -0.059 0.000 0.863 243 E HN 0.448 nan 8.360 nan 0.000 0.520 244 R N -0.122 120.253 120.500 -0.209 0.000 2.300 244 R HA 0.170 4.509 4.340 -0.000 0.000 0.199 244 R C 0.905 177.014 176.300 -0.318 0.000 0.920 244 R CA 0.237 56.216 56.100 -0.202 0.000 1.046 244 R CB 0.454 30.678 30.300 -0.127 0.000 0.984 244 R HN -0.057 nan 8.270 nan 0.000 0.493 245 A N 1.112 123.676 122.820 -0.427 0.000 2.911 245 A HA 0.135 4.455 4.320 -0.000 0.000 0.304 245 A C 1.054 178.566 177.584 -0.121 0.000 1.144 245 A CA -0.370 51.451 52.037 -0.360 0.000 0.988 245 A CB -0.243 18.378 19.000 -0.631 0.000 1.141 245 A HN 0.167 nan 8.150 nan 0.000 0.552 246 T N -4.005 110.524 114.554 -0.042 0.000 3.160 246 T HA -0.037 4.312 4.350 -0.000 0.000 0.257 246 T C 0.934 175.704 174.700 0.116 0.000 1.147 246 T CA 1.017 63.127 62.100 0.017 0.000 1.064 246 T CB -0.434 68.448 68.868 0.023 0.000 0.949 246 T HN 0.409 nan 8.240 nan 0.000 0.526 247 Y N 1.446 121.740 120.300 -0.010 0.000 2.531 247 Y HA 0.464 5.014 4.550 -0.000 0.000 0.249 247 Y C 0.381 176.313 175.900 0.054 0.000 1.168 247 Y CA -1.234 56.879 58.100 0.020 0.000 1.226 247 Y CB 0.527 39.004 38.460 0.028 0.000 1.177 247 Y HN 0.079 nan 8.280 nan 0.000 0.527 248 S N 1.109 116.859 115.700 0.084 0.000 2.422 248 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 248 S C -0.635 173.981 174.600 0.027 0.000 1.163 248 S CA -0.247 58.025 58.200 0.120 0.000 1.054 248 S CB 0.530 63.846 63.200 0.194 0.000 0.967 248 S HN 0.009 nan 8.310 nan 0.000 0.499 249 V N 2.181 122.074 119.914 -0.035 0.000 2.569 249 V HA 0.640 4.760 4.120 -0.000 0.000 0.301 249 V C 0.749 176.800 176.094 -0.071 0.000 1.044 249 V CA -0.407 61.849 62.300 -0.074 0.000 0.874 249 V CB 1.196 32.925 31.823 -0.157 0.000 1.002 249 V HN 1.023 nan 8.190 nan 0.000 0.424 250 G N 3.870 112.636 108.800 -0.056 0.000 2.198 250 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 250 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 250 G C 0.222 175.056 174.900 -0.110 0.000 1.025 250 G CA 0.572 45.624 45.100 -0.080 0.000 0.769 250 G HN 0.743 nan 8.290 nan 0.000 0.507 251 S N -0.682 114.933 115.700 -0.141 0.000 2.690 251 S HA 0.862 5.332 4.470 -0.000 0.000 0.291 251 S C 0.325 174.676 174.600 -0.415 0.000 1.138 251 S CA 0.092 58.089 58.200 -0.337 0.000 1.013 251 S CB 1.990 64.842 63.200 -0.580 0.000 1.053 251 S HN 1.585 nan 8.310 nan 0.000 0.539 252 A N 1.679 124.206 122.820 -0.488 0.000 2.319 252 A HA 0.701 5.020 4.320 -0.000 0.000 0.310 252 A C -1.747 175.551 177.584 -0.476 0.000 1.152 252 A CA -0.496 51.302 52.037 -0.397 0.000 0.783 252 A CB 0.261 19.106 19.000 -0.259 0.000 1.184 252 A HN 0.704 nan 8.150 nan 0.000 0.474 253 Y N 1.455 121.640 120.300 -0.192 0.000 2.328 253 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 253 Y C -0.392 175.293 175.900 -0.358 0.000 0.966 253 Y CA -0.612 57.387 58.100 -0.168 0.000 1.136 253 Y CB 1.297 39.638 38.460 -0.198 0.000 1.170 253 Y HN 0.611 nan 8.280 nan 0.000 0.470 254 F N 2.259 122.135 119.950 -0.122 0.000 2.385 254 F HA 0.538 5.065 4.527 -0.000 0.000 0.336 254 F C -0.046 175.608 175.800 -0.244 0.000 1.100 254 F CA -0.761 57.149 58.000 -0.151 0.000 1.116 254 F CB 1.150 40.099 39.000 -0.084 0.000 1.166 254 F HN 0.060 nan 8.300 nan 0.000 0.511 255 V N 2.870 122.739 119.914 -0.075 0.000 2.380 255 V HA 0.204 4.324 4.120 -0.000 0.000 0.268 255 V C -0.830 175.264 176.094 -0.000 0.000 1.008 255 V CA -0.533 61.694 62.300 -0.121 0.000 0.823 255 V CB 0.834 32.514 31.823 -0.239 0.000 1.053 255 V HN 0.864 nan 8.190 nan 0.000 0.446 256 D N 1.520 121.939 120.400 0.032 0.000 2.530 256 D HA 0.199 4.839 4.640 -0.000 0.000 0.253 256 D C 1.263 177.562 176.300 -0.002 0.000 1.338 256 D CA 0.506 54.526 54.000 0.033 0.000 0.806 256 D CB 0.440 41.301 40.800 0.102 0.000 1.160 256 D HN 0.697 nan 8.370 nan 0.000 0.514 257 G N 0.117 108.917 108.800 0.001 0.000 2.153 257 G HA2 0.000 3.960 3.960 -0.000 0.000 0.252 257 G HA3 0.000 3.960 3.960 -0.000 0.000 0.252 257 G C 1.271 176.161 174.900 -0.015 0.000 0.994 257 G CA 0.713 45.805 45.100 -0.013 0.000 0.698 257 G HN 1.482 nan 8.290 nan 0.000 0.521 258 G N -1.203 107.590 108.800 -0.012 0.000 2.175 258 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.244 258 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.244 258 G C 1.061 175.949 174.900 -0.020 0.000 0.982 258 G CA 1.373 46.461 45.100 -0.019 0.000 0.641 258 G HN 1.430 nan 8.290 nan 0.000 0.527 259 M N -0.408 119.185 119.600 -0.012 0.000 2.229 259 M HA 0.247 4.727 4.480 -0.000 0.000 0.264 259 M C 1.324 177.627 176.300 0.004 0.000 1.063 259 M CA 0.843 56.148 55.300 0.009 0.000 1.114 259 M CB -0.027 32.575 32.600 0.004 0.000 1.387 259 M HN 0.343 nan 8.290 nan 0.000 0.420 260 L N 2.191 123.389 121.223 -0.041 0.000 2.462 260 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 260 L C 0.636 177.450 176.870 -0.092 0.000 1.166 260 L CA 0.484 55.261 54.840 -0.105 0.000 0.880 260 L CB 0.462 42.328 42.059 -0.321 0.000 1.142 260 L HN 0.075 nan 8.230 nan 0.000 0.473 261 K N 2.216 122.581 120.400 -0.058 0.000 2.400 261 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 261 K C 0.429 176.995 176.600 -0.057 0.000 1.033 261 K CA 0.703 56.966 56.287 -0.039 0.000 1.021 261 K CB -0.352 32.145 32.500 -0.005 0.000 0.808 261 K HN 0.855 nan 8.250 nan 0.000 0.505 262 T N -2.822 111.679 114.554 -0.089 0.000 2.940 262 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 262 T C 0.648 175.275 174.700 -0.122 0.000 1.045 262 T CA -0.927 61.122 62.100 -0.086 0.000 1.018 262 T CB 1.426 70.254 68.868 -0.068 0.000 1.151 262 T HN -0.136 nan 8.240 nan 0.000 0.529 263 L N 0.000 121.168 121.223 -0.091 0.000 2.949 263 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 263 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 263 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502