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 3p71_1_T DATA FIRST_RESID 20 DATA SEQUENCE DENDEGVRGT CEDASLCKRF AVSIGYWHDP YIQHFVRLSK ERKAPEINRG DATA SEQUENCE YFARVHGVSQ LIKAFLRKTE CHCQIVNLGA GMDTTFWRLK DEDLLSSKYF DATA SEQUENCE EVDFPMIVTR KLHSIKCKPP LSSPILELHS EDTLQMDGHI LDSKRYAVIG DATA SEQUENCE ADLRDLSELE EKLKKCNMNT QLPTLLIAEC VLVYMTPEQS ANLLKWAANS DATA SEQUENCE FERAMFINYE QVNMGDRFGQ IMIENLRRRQ CDLAGVETCK SLESQKERLL DATA SEQUENCE SNGWETASAV DMMELYNRLP RAEVSRIESL EFLDEMELLE QLMRHYCLCW DATA SEQUENCE ATKGGNELGL KEITY 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.278 176.300 -0.036 0.000 2.045 20 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 20 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 21 E N 0.721 120.908 120.200 -0.022 0.000 2.233 21 E HA -0.208 4.151 4.350 0.015 0.000 0.199 21 E C 1.254 177.837 176.600 -0.029 0.000 1.004 21 E CA 1.196 57.581 56.400 -0.025 0.000 0.819 21 E CB 0.087 29.780 29.700 -0.013 0.000 0.738 21 E HN -0.010 nan 8.360 nan 0.000 0.478 22 N N 0.070 118.758 118.700 -0.019 0.000 2.373 22 N HA -0.057 4.692 4.740 0.015 0.000 0.181 22 N C 0.621 176.105 175.510 -0.044 0.000 1.082 22 N CA 0.526 53.571 53.050 -0.009 0.000 0.885 22 N CB 0.245 38.751 38.487 0.032 0.000 0.977 22 N HN 0.100 nan 8.380 nan 0.000 0.462 23 D N 0.394 120.735 120.400 -0.098 0.000 2.117 23 D HA -0.110 4.539 4.640 0.015 0.000 0.198 23 D C 1.543 177.670 176.300 -0.289 0.000 0.982 23 D CA 0.955 54.815 54.000 -0.234 0.000 0.828 23 D CB -0.056 40.535 40.800 -0.348 0.000 0.967 23 D HN 0.411 nan 8.370 nan 0.000 0.464 24 E N 0.154 120.233 120.200 -0.202 0.000 2.058 24 E HA -0.126 4.234 4.350 0.015 0.000 0.194 24 E C 2.217 178.743 176.600 -0.123 0.000 0.997 24 E CA 1.155 57.457 56.400 -0.163 0.000 0.801 24 E CB -0.272 29.362 29.700 -0.110 0.000 0.746 24 E HN 0.316 nan 8.360 nan 0.000 0.450 25 G N 0.674 109.422 108.800 -0.087 0.000 2.418 25 G HA2 -0.234 3.735 3.960 0.015 0.000 0.217 25 G HA3 -0.234 3.735 3.960 0.015 0.000 0.217 25 G C 1.731 176.583 174.900 -0.081 0.000 1.158 25 G CA 0.756 45.822 45.100 -0.056 0.000 0.771 25 G HN 0.128 nan 8.290 nan 0.000 0.545 26 V N 0.619 120.466 119.914 -0.111 0.000 2.343 26 V HA -0.167 3.963 4.120 0.015 0.000 0.247 26 V C 2.910 178.876 176.094 -0.213 0.000 1.051 26 V CA 1.935 64.100 62.300 -0.225 0.000 1.036 26 V CB -0.457 31.292 31.823 -0.124 0.000 0.654 26 V HN 0.312 nan 8.190 nan 0.000 0.451 27 R N 0.077 120.489 120.500 -0.147 0.000 2.120 27 R HA -0.109 4.240 4.340 0.015 0.000 0.234 27 R C 2.387 178.648 176.300 -0.064 0.000 1.123 27 R CA 1.304 57.351 56.100 -0.088 0.000 0.975 27 R CB -0.727 29.480 30.300 -0.156 0.000 0.866 27 R HN 0.604 nan 8.270 nan 0.000 0.446 28 G N 0.369 109.125 108.800 -0.073 0.000 2.470 28 G HA2 -0.261 3.708 3.960 0.015 0.000 0.220 28 G HA3 -0.261 3.708 3.960 0.015 0.000 0.220 28 G C 1.468 176.356 174.900 -0.020 0.000 1.121 28 G CA 1.277 46.354 45.100 -0.038 0.000 0.766 28 G HN 0.449 nan 8.290 nan 0.000 0.553 29 T N -2.323 112.202 114.554 -0.049 0.000 2.951 29 T HA -0.176 4.184 4.350 0.015 0.000 0.268 29 T C 2.376 177.099 174.700 0.038 0.000 1.073 29 T CA 1.240 63.338 62.100 -0.005 0.000 1.134 29 T CB -0.749 68.078 68.868 -0.069 0.000 0.884 29 T HN 0.259 nan 8.240 nan 0.000 0.479 30 C N 1.477 120.787 119.300 0.017 0.000 2.425 30 C HA -0.017 4.452 4.460 0.015 0.000 0.277 30 C C 2.677 177.698 174.990 0.051 0.000 1.280 30 C CA 1.238 60.284 59.018 0.048 0.000 1.744 30 C CB -1.301 26.465 27.740 0.043 0.000 1.989 30 C HN 0.702 nan 8.230 nan 0.000 0.491 31 E N 0.004 120.227 120.200 0.038 0.000 2.110 31 E HA -0.236 4.123 4.350 0.015 0.000 0.193 31 E C 1.616 178.237 176.600 0.035 0.000 0.988 31 E CA 1.784 58.206 56.400 0.037 0.000 0.804 31 E CB -0.228 29.487 29.700 0.026 0.000 0.745 31 E HN 0.741 nan 8.360 nan 0.000 0.458 32 D N -0.405 120.023 120.400 0.047 0.000 2.084 32 D HA -0.107 4.542 4.640 0.015 0.000 0.196 32 D C 1.836 178.165 176.300 0.049 0.000 0.985 32 D CA 1.643 55.677 54.000 0.056 0.000 0.826 32 D CB -0.044 40.812 40.800 0.093 0.000 0.978 32 D HN 0.220 nan 8.370 nan 0.000 0.456 33 A N -0.215 122.666 122.820 0.101 0.000 1.902 33 A HA -0.153 4.176 4.320 0.015 0.000 0.217 33 A C 2.313 179.877 177.584 -0.034 0.000 1.181 33 A CA 1.980 54.073 52.037 0.094 0.000 0.623 33 A CB -0.706 18.438 19.000 0.239 0.000 0.818 33 A HN 0.224 nan 8.150 nan 0.000 0.443 34 S N 0.019 115.732 115.700 0.022 0.000 2.359 34 S HA -0.138 4.341 4.470 0.015 0.000 0.224 34 S C 1.847 176.442 174.600 -0.009 0.000 1.035 34 S CA 1.548 59.764 58.200 0.026 0.000 1.018 34 S CB -0.521 62.712 63.200 0.055 0.000 0.876 34 S HN 0.505 nan 8.310 nan 0.000 0.448 35 L N 0.696 121.909 121.223 -0.017 0.000 2.042 35 L HA -0.190 4.160 4.340 0.015 0.000 0.210 35 L C 2.640 179.475 176.870 -0.058 0.000 1.076 35 L CA 1.032 55.858 54.840 -0.022 0.000 0.749 35 L CB -0.681 41.364 42.059 -0.023 0.000 0.893 35 L HN 0.430 nan 8.230 nan 0.000 0.432 36 C N -0.297 118.900 119.300 -0.172 0.000 2.453 36 C HA -0.142 4.327 4.460 0.015 0.000 0.277 36 C C 2.777 177.581 174.990 -0.310 0.000 1.262 36 C CA 0.605 59.434 59.018 -0.316 0.000 1.718 36 C CB -0.666 26.649 27.740 -0.708 0.000 2.031 36 C HN 0.431 nan 8.230 nan 0.000 0.480 37 K N 0.571 120.785 120.400 -0.310 0.000 2.057 37 K HA -0.192 4.137 4.320 0.015 0.000 0.207 37 K C 2.285 178.811 176.600 -0.124 0.000 1.049 37 K CA 1.471 57.730 56.287 -0.045 0.000 0.931 37 K CB -0.263 32.335 32.500 0.164 0.000 0.714 37 K HN 0.433 nan 8.250 nan 0.000 0.440 38 R N 0.342 120.796 120.500 -0.077 0.000 2.081 38 R HA -0.161 4.189 4.340 0.015 0.000 0.235 38 R C 2.139 178.367 176.300 -0.120 0.000 1.131 38 R CA 1.394 57.432 56.100 -0.103 0.000 0.960 38 R CB -0.361 29.917 30.300 -0.036 0.000 0.856 38 R HN 0.142 nan 8.270 nan 0.000 0.436 39 F N 1.008 120.858 119.950 -0.168 0.000 2.102 39 F HA -0.101 4.435 4.527 0.014 0.000 0.298 39 F C 2.148 177.866 175.800 -0.137 0.000 1.105 39 F CA 1.616 59.538 58.000 -0.130 0.000 1.239 39 F CB -0.525 38.418 39.000 -0.095 0.000 0.991 39 F HN 0.156 nan 8.300 nan 0.000 0.474 40 A N -0.287 122.446 122.820 -0.146 0.000 1.902 40 A HA -0.147 4.183 4.320 0.015 0.000 0.217 40 A C 2.310 179.697 177.584 -0.328 0.000 1.181 40 A CA 1.970 53.880 52.037 -0.211 0.000 0.623 40 A CB -1.399 17.457 19.000 -0.240 0.000 0.818 40 A HN 0.267 nan 8.150 nan 0.000 0.443 41 V N 1.014 120.554 119.914 -0.623 0.000 2.332 41 V HA -0.266 3.863 4.120 0.015 0.000 0.248 41 V C 3.019 178.893 176.094 -0.368 0.000 1.055 41 V CA 2.438 64.360 62.300 -0.630 0.000 1.038 41 V CB -0.976 30.441 31.823 -0.677 0.000 0.651 41 V HN 0.842 nan 8.190 nan 0.000 0.450 42 S N 1.258 116.743 115.700 -0.359 0.000 2.419 42 S HA -0.129 4.350 4.470 0.015 0.000 0.233 42 S C 1.727 176.141 174.600 -0.310 0.000 1.016 42 S CA 1.721 59.731 58.200 -0.317 0.000 0.974 42 S CB -0.695 62.305 63.200 -0.333 0.000 0.786 42 S HN 0.783 nan 8.310 nan 0.000 0.492 43 I N -2.899 117.460 120.570 -0.351 0.000 3.928 43 I HA 0.600 4.779 4.170 0.015 0.000 0.335 43 I C 1.244 177.257 176.117 -0.172 0.000 1.325 43 I CA 0.052 61.201 61.300 -0.252 0.000 1.107 43 I CB -0.236 37.602 38.000 -0.269 0.000 1.014 43 I HN 0.363 nan 8.210 nan 0.000 0.400 44 G N 0.870 109.577 108.800 -0.154 0.000 2.131 44 G HA2 -0.301 3.668 3.960 0.015 0.000 0.201 44 G HA3 -0.301 3.668 3.960 0.015 0.000 0.201 44 G C 0.190 175.022 174.900 -0.113 0.000 1.000 44 G CA 0.210 45.228 45.100 -0.136 0.000 0.680 44 G HN 0.447 nan 8.290 nan 0.000 0.514 45 Y N -1.003 119.252 120.300 -0.074 0.000 2.163 45 Y HA 0.278 4.838 4.550 0.016 0.000 0.288 45 Y C 1.750 177.929 175.900 0.464 0.000 1.136 45 Y CA 2.230 60.412 58.100 0.137 0.000 1.147 45 Y CB -0.055 38.586 38.460 0.301 0.000 0.987 45 Y HN 0.717 nan 8.280 nan 0.000 0.509 46 W N -3.004 118.508 121.300 0.353 0.000 3.018 46 W HA 0.469 5.137 4.660 0.013 0.000 0.352 46 W C -1.406 175.246 176.519 0.221 0.000 1.230 46 W CA -1.511 56.016 57.345 0.303 0.000 1.162 46 W CB 0.200 29.863 29.460 0.339 0.000 1.483 46 W HN -0.246 nan 8.180 nan 0.000 0.584 47 H N 1.529 120.764 119.070 0.276 0.000 2.594 47 H HA 0.375 4.941 4.556 0.016 0.000 0.304 47 H C -1.323 174.085 175.328 0.133 0.000 1.068 47 H CA 0.090 56.196 56.048 0.096 0.000 1.308 47 H CB 0.968 30.794 29.762 0.106 0.000 1.409 47 H HN 0.424 nan 8.280 nan 0.000 0.460 48 D N 6.801 126.956 120.400 -0.408 0.000 2.330 48 D HA 0.150 4.799 4.640 0.015 0.000 0.249 48 D C -2.148 173.880 176.300 -0.454 0.000 1.306 48 D CA -1.807 52.004 54.000 -0.315 0.000 0.956 48 D CB 1.556 42.350 40.800 -0.010 0.000 1.261 48 D HN 0.415 nan 8.370 nan 0.000 0.544 49 P HA -0.005 nan 4.420 nan 0.000 0.242 49 P C 0.506 177.362 177.300 -0.739 0.000 1.197 49 P CA 0.488 63.166 63.100 -0.702 0.000 0.765 49 P CB 0.060 31.288 31.700 -0.788 0.000 0.936 50 Y N -1.478 118.709 120.300 -0.188 0.000 2.535 50 Y HA 0.256 4.815 4.550 0.016 0.000 0.266 50 Y C 2.343 178.154 175.900 -0.148 0.000 1.088 50 Y CA -0.344 57.647 58.100 -0.180 0.000 1.285 50 Y CB -0.333 38.032 38.460 -0.159 0.000 1.166 50 Y HN -0.201 nan 8.280 nan 0.000 0.525 51 I N 1.476 122.086 120.570 0.066 0.000 2.567 51 I HA -0.316 3.863 4.170 0.015 0.000 0.257 51 I C 2.431 178.548 176.117 -0.001 0.000 1.184 51 I CA 1.361 62.746 61.300 0.142 0.000 1.451 51 I CB -0.112 37.949 38.000 0.101 0.000 1.089 51 I HN 0.371 nan 8.210 nan 0.000 0.441 52 Q N -0.723 118.944 119.800 -0.221 0.000 2.364 52 Q HA -0.242 4.108 4.340 0.015 0.000 0.209 52 Q C 1.306 177.123 176.000 -0.305 0.000 0.977 52 Q CA 1.323 56.953 55.803 -0.288 0.000 0.885 52 Q CB -0.461 28.028 28.738 -0.415 0.000 0.941 52 Q HN 0.583 nan 8.270 nan 0.000 0.464 53 H N -1.215 117.713 119.070 -0.236 0.000 2.551 53 H HA 0.124 4.688 4.556 0.014 0.000 0.266 53 H C 0.616 175.660 175.328 -0.472 0.000 0.964 53 H CA 0.446 56.249 56.048 -0.407 0.000 1.180 53 H CB 0.161 29.555 29.762 -0.613 0.000 1.408 53 H HN 0.374 nan 8.280 nan 0.000 0.563 54 F N -0.680 119.291 119.950 0.035 0.000 2.653 54 F HA 0.228 4.766 4.527 0.019 0.000 0.288 54 F C 0.680 176.503 175.800 0.038 0.000 1.121 54 F CA -0.021 58.003 58.000 0.040 0.000 1.384 54 F CB 1.364 40.384 39.000 0.034 0.000 1.115 54 F HN -0.173 nan 8.300 nan 0.000 0.599 55 V N 0.747 120.762 119.914 0.169 0.000 3.120 55 V HA 0.379 4.508 4.120 0.015 0.000 0.303 55 V C -0.854 175.268 176.094 0.047 0.000 1.238 55 V CA -1.171 61.193 62.300 0.106 0.000 1.008 55 V CB 2.020 33.904 31.823 0.102 0.000 1.064 55 V HN 0.190 nan 8.190 nan 0.000 0.434 56 R N 3.738 124.261 120.500 0.039 0.000 2.738 56 R HA 0.433 4.782 4.340 0.015 0.000 0.268 56 R C -0.627 175.685 176.300 0.020 0.000 1.062 56 R CA -0.513 55.600 56.100 0.021 0.000 1.158 56 R CB 0.527 30.841 30.300 0.023 0.000 1.046 56 R HN 0.495 nan 8.270 nan 0.000 0.493 57 L N 2.009 123.242 121.223 0.016 0.000 2.295 57 L HA 0.128 4.477 4.340 0.015 0.000 0.288 57 L C -0.110 176.801 176.870 0.070 0.000 1.079 57 L CA 0.333 55.198 54.840 0.042 0.000 0.830 57 L CB 0.962 43.032 42.059 0.019 0.000 1.200 57 L HN 0.808 nan 8.230 nan 0.000 0.438 58 S N 4.183 119.940 115.700 0.095 0.000 2.575 58 S HA 0.025 4.504 4.470 0.015 0.000 0.295 58 S C 1.194 175.834 174.600 0.067 0.000 1.267 58 S CA 0.179 58.403 58.200 0.040 0.000 1.074 58 S CB 0.219 63.389 63.200 -0.050 0.000 0.829 58 S HN 0.805 nan 8.310 nan 0.000 0.497 59 K N 2.914 123.324 120.400 0.016 0.000 2.361 59 K HA 0.108 4.437 4.320 0.015 0.000 0.196 59 K C 0.117 176.713 176.600 -0.007 0.000 1.039 59 K CA 0.531 56.838 56.287 0.033 0.000 1.001 59 K CB 0.196 32.708 32.500 0.021 0.000 0.795 59 K HN 0.671 nan 8.250 nan 0.000 0.495 60 E N 1.969 122.116 120.200 -0.089 0.000 2.197 60 E HA 0.174 4.533 4.350 0.015 0.000 0.281 60 E C -0.557 175.828 176.600 -0.359 0.000 0.995 60 E CA -0.502 55.813 56.400 -0.142 0.000 0.808 60 E CB 1.312 30.946 29.700 -0.110 0.000 1.093 60 E HN 0.065 nan 8.360 nan 0.000 0.394 61 R N 2.160 122.454 120.500 -0.344 0.000 2.734 61 R HA 0.111 4.460 4.340 0.015 0.000 0.266 61 R C 0.137 176.081 176.300 -0.593 0.000 1.044 61 R CA -0.089 55.626 56.100 -0.641 0.000 1.128 61 R CB 0.342 30.582 30.300 -0.101 0.000 1.010 61 R HN 0.202 nan 8.270 nan 0.000 0.461 62 K N 1.247 121.198 120.400 -0.748 0.000 2.143 62 K HA 0.290 4.619 4.320 0.015 0.000 0.272 62 K C -0.069 176.511 176.600 -0.033 0.000 1.001 62 K CA -0.499 55.634 56.287 -0.258 0.000 0.915 62 K CB 1.800 34.207 32.500 -0.154 0.000 1.047 62 K HN 0.685 nan 8.250 nan 0.000 0.458 63 A N 4.029 126.853 122.820 0.006 0.000 2.483 63 A HA 0.187 4.516 4.320 0.015 0.000 0.238 63 A C -1.350 176.286 177.584 0.086 0.000 1.070 63 A CA -0.849 51.218 52.037 0.051 0.000 0.770 63 A CB -0.201 18.821 19.000 0.038 0.000 1.008 63 A HN 0.412 nan 8.150 nan 0.000 0.497 64 P HA -0.253 nan 4.420 nan 0.000 0.217 64 P C 1.390 178.738 177.300 0.080 0.000 1.151 64 P CA 1.853 65.027 63.100 0.123 0.000 0.849 64 P CB 0.118 31.882 31.700 0.107 0.000 0.787 65 E N -0.512 119.715 120.200 0.044 0.000 2.208 65 E HA -0.132 4.227 4.350 0.015 0.000 0.193 65 E C 1.780 178.399 176.600 0.033 0.000 0.988 65 E CA 1.158 57.568 56.400 0.015 0.000 0.828 65 E CB -0.972 28.723 29.700 -0.008 0.000 0.763 65 E HN 0.171 nan 8.360 nan 0.000 0.478 66 I N 2.643 123.255 120.570 0.070 0.000 2.202 66 I HA -0.200 3.979 4.170 0.015 0.000 0.242 66 I C 1.970 178.204 176.117 0.195 0.000 1.091 66 I CA 0.960 62.343 61.300 0.139 0.000 1.368 66 I CB -1.468 36.631 38.000 0.165 0.000 1.058 66 I HN 0.119 nan 8.210 nan 0.000 0.410 67 N N 1.085 119.826 118.700 0.068 0.000 2.142 67 N HA -0.133 4.616 4.740 0.015 0.000 0.186 67 N C 1.969 177.336 175.510 -0.239 0.000 1.023 67 N CA 1.018 53.974 53.050 -0.155 0.000 0.852 67 N CB -0.303 37.919 38.487 -0.440 0.000 0.998 67 N HN 0.402 nan 8.380 nan 0.000 0.424 68 R N 0.314 120.774 120.500 -0.068 0.000 2.081 68 R HA -0.032 4.317 4.340 0.015 0.000 0.235 68 R C 2.356 178.803 176.300 0.245 0.000 1.131 68 R CA 1.292 57.504 56.100 0.186 0.000 0.960 68 R CB -0.621 29.804 30.300 0.209 0.000 0.856 68 R HN 0.247 nan 8.270 nan 0.000 0.436 69 G N -0.138 108.721 108.800 0.098 0.000 2.440 69 G HA2 -0.280 3.689 3.960 0.015 0.000 0.218 69 G HA3 -0.280 3.689 3.960 0.015 0.000 0.218 69 G C 1.111 175.997 174.900 -0.023 0.000 1.154 69 G CA 0.694 45.796 45.100 0.004 0.000 0.767 69 G HN 0.309 nan 8.290 nan 0.000 0.552 70 Y N -0.680 119.655 120.300 0.058 0.000 2.314 70 Y HA 0.045 4.603 4.550 0.013 0.000 0.293 70 Y C 2.334 178.242 175.900 0.013 0.000 1.129 70 Y CA 0.999 59.132 58.100 0.056 0.000 1.201 70 Y CB -0.253 38.316 38.460 0.182 0.000 0.999 70 Y HN 0.237 nan 8.280 nan 0.000 0.541 71 F N 0.404 120.476 119.950 0.204 0.000 2.046 71 F HA -0.265 4.272 4.527 0.016 0.000 0.297 71 F C 2.342 178.135 175.800 -0.012 0.000 1.123 71 F CA 1.640 59.719 58.000 0.131 0.000 1.199 71 F CB -0.785 38.450 39.000 0.392 0.000 0.972 71 F HN -0.048 nan 8.300 nan 0.000 0.474 72 A N 0.959 123.816 122.820 0.061 0.000 1.908 72 A HA -0.253 4.076 4.320 0.015 0.000 0.218 72 A C 2.411 179.887 177.584 -0.180 0.000 1.181 72 A CA 1.942 53.963 52.037 -0.027 0.000 0.627 72 A CB -1.044 18.118 19.000 0.270 0.000 0.818 72 A HN 0.579 nan 8.150 nan 0.000 0.445 73 R N -0.403 119.964 120.500 -0.222 0.000 2.083 73 R HA -0.120 4.229 4.340 0.015 0.000 0.237 73 R C 1.912 177.921 176.300 -0.484 0.000 1.137 73 R CA 2.093 57.936 56.100 -0.428 0.000 0.951 73 R CB -0.578 29.317 30.300 -0.675 0.000 0.851 73 R HN 0.271 nan 8.270 nan 0.000 0.434 74 V N 0.566 120.145 119.914 -0.558 0.000 2.244 74 V HA -0.237 3.892 4.120 0.015 0.000 0.244 74 V C 2.272 178.016 176.094 -0.583 0.000 1.042 74 V CA 2.302 64.198 62.300 -0.674 0.000 1.006 74 V CB -0.807 30.267 31.823 -1.247 0.000 0.641 74 V HN 0.527 nan 8.190 nan 0.000 0.446 75 H N 0.534 119.128 119.070 -0.793 0.000 2.321 75 H HA -0.171 4.394 4.556 0.015 0.000 0.295 75 H C 2.167 177.285 175.328 -0.350 0.000 1.102 75 H CA 2.192 57.875 56.048 -0.608 0.000 1.266 75 H CB -0.810 28.455 29.762 -0.829 0.000 1.363 75 H HN 0.378 nan 8.280 nan 0.000 0.492 76 G N -0.300 108.350 108.800 -0.250 0.000 2.586 76 G HA2 -0.306 3.663 3.960 0.015 0.000 0.218 76 G HA3 -0.306 3.663 3.960 0.015 0.000 0.218 76 G C 1.883 176.640 174.900 -0.238 0.000 1.216 76 G CA 1.937 46.920 45.100 -0.194 0.000 0.786 76 G HN 0.401 nan 8.290 nan 0.000 0.583 77 V N 0.532 120.300 119.914 -0.244 0.000 2.343 77 V HA -0.172 3.957 4.120 0.015 0.000 0.247 77 V C 2.994 178.958 176.094 -0.217 0.000 1.051 77 V CA 2.182 64.358 62.300 -0.208 0.000 1.036 77 V CB -0.596 31.111 31.823 -0.192 0.000 0.654 77 V HN 0.457 nan 8.190 nan 0.000 0.451 78 S N -0.874 114.668 115.700 -0.263 0.000 2.370 78 S HA -0.263 4.216 4.470 0.015 0.000 0.226 78 S C 2.084 176.543 174.600 -0.235 0.000 1.033 78 S CA 1.636 59.694 58.200 -0.236 0.000 1.011 78 S CB -0.237 62.796 63.200 -0.278 0.000 0.852 78 S HN 0.613 nan 8.310 nan 0.000 0.457 79 Q N 0.266 119.874 119.800 -0.321 0.000 2.167 79 Q HA 0.031 4.380 4.340 0.015 0.000 0.202 79 Q C 2.267 178.141 176.000 -0.211 0.000 0.970 79 Q CA 0.905 56.540 55.803 -0.279 0.000 0.855 79 Q CB -0.352 28.186 28.738 -0.333 0.000 0.911 79 Q HN 0.547 nan 8.270 nan 0.000 0.438 80 L N -0.088 120.995 121.223 -0.235 0.000 2.109 80 L HA -0.107 4.242 4.340 0.015 0.000 0.207 80 L C 2.325 179.127 176.870 -0.114 0.000 1.086 80 L CA 0.597 55.293 54.840 -0.240 0.000 0.760 80 L CB -0.345 41.516 42.059 -0.329 0.000 0.910 80 L HN 0.140 nan 8.230 nan 0.000 0.437 81 I N -0.111 120.399 120.570 -0.099 0.000 2.179 81 I HA -0.302 3.877 4.170 0.015 0.000 0.242 81 I C 2.525 178.665 176.117 0.038 0.000 1.088 81 I CA 1.435 62.720 61.300 -0.025 0.000 1.357 81 I CB -0.317 37.664 38.000 -0.032 0.000 1.051 81 I HN 0.185 nan 8.210 nan 0.000 0.409 82 K N 0.913 121.302 120.400 -0.019 0.000 2.063 82 K HA -0.175 4.154 4.320 0.015 0.000 0.208 82 K C 2.275 178.878 176.600 0.004 0.000 1.048 82 K CA 1.613 57.894 56.287 -0.010 0.000 0.928 82 K CB -0.290 32.181 32.500 -0.049 0.000 0.713 82 K HN 0.334 nan 8.250 nan 0.000 0.442 83 A N 0.889 123.702 122.820 -0.013 0.000 1.902 83 A HA -0.176 4.153 4.320 0.015 0.000 0.217 83 A C 1.991 179.600 177.584 0.043 0.000 1.181 83 A CA 1.157 53.189 52.037 -0.009 0.000 0.623 83 A CB -0.667 18.304 19.000 -0.048 0.000 0.818 83 A HN 0.359 nan 8.150 nan 0.000 0.443 84 F N 0.627 120.546 119.950 -0.051 0.000 2.075 84 F HA -0.158 4.380 4.527 0.018 0.000 0.297 84 F C 1.933 177.727 175.800 -0.010 0.000 1.113 84 F CA 1.885 59.871 58.000 -0.024 0.000 1.218 84 F CB -0.313 38.669 39.000 -0.030 0.000 0.984 84 F HN 0.144 nan 8.300 nan 0.000 0.472 85 L N -0.053 121.250 121.223 0.134 0.000 2.042 85 L HA -0.250 4.100 4.340 0.015 0.000 0.210 85 L C 2.721 179.560 176.870 -0.050 0.000 1.076 85 L CA 1.634 56.498 54.840 0.039 0.000 0.749 85 L CB -0.753 41.361 42.059 0.091 0.000 0.893 85 L HN 0.090 nan 8.230 nan 0.000 0.432 86 R N 0.120 120.598 120.500 -0.037 0.000 2.080 86 R HA -0.165 4.185 4.340 0.015 0.000 0.236 86 R C 2.359 178.612 176.300 -0.078 0.000 1.137 86 R CA 1.405 57.478 56.100 -0.045 0.000 0.943 86 R CB -0.014 30.266 30.300 -0.033 0.000 0.846 86 R HN 0.191 nan 8.270 nan 0.000 0.431 87 K N -0.452 119.878 120.400 -0.118 0.000 2.211 87 K HA -0.071 4.258 4.320 0.015 0.000 0.203 87 K C 1.816 178.306 176.600 -0.184 0.000 1.050 87 K CA 1.725 57.930 56.287 -0.138 0.000 0.945 87 K CB -0.031 32.386 32.500 -0.138 0.000 0.732 87 K HN 0.412 nan 8.250 nan 0.000 0.451 88 T N -2.314 112.075 114.554 -0.274 0.000 3.086 88 T HA 0.125 4.484 4.350 0.015 0.000 0.250 88 T C 0.228 174.879 174.700 -0.081 0.000 1.074 88 T CA -0.210 61.749 62.100 -0.235 0.000 0.988 88 T CB 0.014 68.624 68.868 -0.430 0.000 0.988 88 T HN 0.201 nan 8.240 nan 0.000 0.530 89 E N -0.564 119.596 120.200 -0.066 0.000 2.440 89 E HA -0.246 4.113 4.350 0.015 0.000 0.246 89 E C 0.351 176.964 176.600 0.021 0.000 1.165 89 E CA 0.166 56.555 56.400 -0.018 0.000 0.726 89 E CB -2.319 27.373 29.700 -0.013 0.000 1.271 89 E HN 0.724 nan 8.360 nan 0.000 0.397 90 C N -1.571 117.739 119.300 0.018 0.000 4.663 90 C HA -0.237 4.232 4.460 0.015 0.000 0.272 90 C C 0.854 175.913 174.990 0.115 0.000 1.566 90 C CA 1.117 60.172 59.018 0.061 0.000 1.735 90 C CB -2.108 25.663 27.740 0.052 0.000 1.857 90 C HN 0.747 nan 8.230 nan 0.000 0.674 91 H N 0.729 119.798 119.070 -0.001 0.000 2.923 91 H HA 0.494 5.060 4.556 0.017 0.000 0.251 91 H C 0.367 175.719 175.328 0.039 0.000 1.741 91 H CA 0.617 56.677 56.048 0.020 0.000 1.387 91 H CB -0.446 29.319 29.762 0.004 0.000 1.740 91 H HN 0.786 nan 8.280 nan 0.000 0.544 92 C N 1.366 120.630 119.300 -0.060 0.000 3.272 92 C HA 0.595 5.064 4.460 0.015 0.000 0.363 92 C C -1.298 173.742 174.990 0.083 0.000 1.514 92 C CA -1.149 57.880 59.018 0.019 0.000 1.185 92 C CB 1.615 29.476 27.740 0.201 0.000 1.716 92 C HN 0.621 nan 8.230 nan 0.000 0.440 93 Q N 0.142 120.015 119.800 0.120 0.000 2.375 93 Q HA 0.798 5.147 4.340 0.015 0.000 0.271 93 Q C -1.457 174.559 176.000 0.027 0.000 1.074 93 Q CA -0.428 55.453 55.803 0.130 0.000 0.808 93 Q CB 2.608 31.425 28.738 0.133 0.000 1.327 93 Q HN 0.660 nan 8.270 nan 0.000 0.441 94 I N 1.560 122.128 120.570 -0.003 0.000 2.436 94 I HA 0.384 4.564 4.170 0.015 0.000 0.289 94 I C -0.848 175.091 176.117 -0.296 0.000 1.010 94 I CA -1.000 60.163 61.300 -0.227 0.000 1.098 94 I CB 2.037 39.892 38.000 -0.242 0.000 1.266 94 I HN 0.253 nan 8.210 nan 0.000 0.434 95 V N 4.947 124.688 119.914 -0.289 0.000 2.325 95 V HA 0.283 4.412 4.120 0.015 0.000 0.280 95 V C -0.068 175.893 176.094 -0.222 0.000 1.016 95 V CA -0.723 61.461 62.300 -0.193 0.000 0.818 95 V CB 1.136 32.886 31.823 -0.121 0.000 1.019 95 V HN 0.645 nan 8.190 nan 0.000 0.434 96 N N 5.142 123.709 118.700 -0.222 0.000 2.401 96 N HA 0.301 5.050 4.740 0.015 0.000 0.255 96 N C -0.680 174.809 175.510 -0.035 0.000 1.110 96 N CA -0.049 52.940 53.050 -0.103 0.000 0.949 96 N CB 0.695 39.202 38.487 0.033 0.000 1.110 96 N HN 0.627 nan 8.380 nan 0.000 0.490 97 L N 2.356 123.549 121.223 -0.049 0.000 2.265 97 L HA 0.391 4.740 4.340 0.015 0.000 0.288 97 L C 1.303 178.184 176.870 0.017 0.000 1.058 97 L CA -0.833 54.003 54.840 -0.007 0.000 0.809 97 L CB 1.149 43.221 42.059 0.022 0.000 1.179 97 L HN 0.715 nan 8.230 nan 0.000 0.429 98 G N 2.600 111.400 108.800 0.000 0.000 2.351 98 G HA2 -0.255 3.714 3.960 0.015 0.000 0.297 98 G HA3 -0.255 3.714 3.960 0.015 0.000 0.297 98 G C 0.896 175.826 174.900 0.049 0.000 1.054 98 G CA 0.292 45.400 45.100 0.013 0.000 1.123 98 G HN 0.921 nan 8.290 nan 0.000 0.512 99 A N -0.299 122.550 122.820 0.049 0.000 1.969 99 A HA 0.465 4.794 4.320 0.015 0.000 0.218 99 A C 2.900 180.525 177.584 0.068 0.000 1.169 99 A CA 2.139 54.223 52.037 0.078 0.000 0.635 99 A CB -0.536 18.534 19.000 0.116 0.000 0.810 99 A HN 2.769 nan 8.150 nan 0.000 0.445 100 G N -0.946 107.884 108.800 0.049 0.000 2.574 100 G HA2 -0.278 3.691 3.960 0.015 0.000 0.286 100 G HA3 -0.278 3.691 3.960 0.015 0.000 0.286 100 G C 0.357 175.237 174.900 -0.033 0.000 1.212 100 G CA 0.401 45.520 45.100 0.032 0.000 0.979 100 G HN 0.386 nan 8.290 nan 0.000 0.557 101 M N 1.820 121.378 119.600 -0.070 0.000 2.854 101 M HA 0.256 4.745 4.480 0.015 0.000 0.251 101 M C 0.415 176.572 176.300 -0.238 0.000 1.301 101 M CA -0.509 54.628 55.300 -0.273 0.000 1.059 101 M CB -1.124 31.382 32.600 -0.157 0.000 1.419 101 M HN 0.540 nan 8.290 nan 0.000 0.467 102 D N 1.072 121.430 120.400 -0.071 0.000 2.458 102 D HA 0.030 4.679 4.640 0.015 0.000 0.243 102 D C 1.120 177.500 176.300 0.134 0.000 1.146 102 D CA 0.599 54.639 54.000 0.065 0.000 0.877 102 D CB 1.098 41.981 40.800 0.138 0.000 1.176 102 D HN 0.385 nan 8.370 nan 0.000 0.461 103 T N -0.868 113.816 114.554 0.217 0.000 3.092 103 T HA 0.055 4.415 4.350 0.015 0.000 0.258 103 T C 1.527 176.424 174.700 0.328 0.000 1.031 103 T CA -0.126 62.212 62.100 0.396 0.000 0.925 103 T CB -0.025 69.063 68.868 0.368 0.000 1.036 103 T HN 0.318 nan 8.240 nan 0.000 0.544 104 T N 1.828 116.451 114.554 0.116 0.000 2.737 104 T HA -0.091 4.268 4.350 0.015 0.000 0.269 104 T C 1.182 175.688 174.700 -0.322 0.000 1.040 104 T CA 1.481 63.547 62.100 -0.057 0.000 1.142 104 T CB -0.618 68.239 68.868 -0.019 0.000 0.861 104 T HN 0.473 nan 8.240 nan 0.000 0.456 105 F N 0.981 120.438 119.950 -0.822 0.000 2.043 105 F HA -0.177 4.362 4.527 0.021 0.000 0.297 105 F C 2.165 177.508 175.800 -0.763 0.000 1.121 105 F CA 1.456 58.773 58.000 -1.139 0.000 1.199 105 F CB -0.439 37.446 39.000 -1.860 0.000 0.968 105 F HN 0.220 nan 8.300 nan 0.000 0.478 106 W N 0.542 121.529 121.300 -0.521 0.000 2.374 106 W HA -0.117 4.548 4.660 0.009 0.000 0.288 106 W C 2.554 178.785 176.519 -0.480 0.000 1.218 106 W CA 1.225 58.149 57.345 -0.702 0.000 1.245 106 W CB -0.920 27.779 29.460 -1.269 0.000 1.126 106 W HN 0.113 nan 8.180 nan 0.000 0.545 107 R N 0.077 120.565 120.500 -0.020 0.000 2.115 107 R HA -0.054 4.296 4.340 0.015 0.000 0.226 107 R C 2.279 178.566 176.300 -0.021 0.000 1.100 107 R CA 0.805 56.974 56.100 0.114 0.000 0.980 107 R CB -0.648 29.764 30.300 0.187 0.000 0.875 107 R HN 0.211 nan 8.270 nan 0.000 0.445 108 L N 0.699 121.819 121.223 -0.172 0.000 2.141 108 L HA -0.139 4.210 4.340 0.015 0.000 0.209 108 L C 2.575 179.303 176.870 -0.238 0.000 1.094 108 L CA 1.180 55.905 54.840 -0.192 0.000 0.763 108 L CB -0.305 41.610 42.059 -0.240 0.000 0.908 108 L HN 0.138 nan 8.230 nan 0.000 0.437 109 K N -0.033 120.135 120.400 -0.386 0.000 2.155 109 K HA -0.155 4.174 4.320 0.015 0.000 0.203 109 K C 1.429 177.947 176.600 -0.136 0.000 1.052 109 K CA 1.180 57.258 56.287 -0.349 0.000 0.948 109 K CB 0.136 32.301 32.500 -0.559 0.000 0.728 109 K HN 0.248 nan 8.250 nan 0.000 0.448 110 D N 1.007 121.381 120.400 -0.043 0.000 2.149 110 D HA -0.109 4.540 4.640 0.015 0.000 0.201 110 D C 1.171 177.490 176.300 0.032 0.000 0.972 110 D CA 1.094 55.125 54.000 0.052 0.000 0.835 110 D CB 0.075 40.975 40.800 0.167 0.000 0.966 110 D HN 0.338 nan 8.370 nan 0.000 0.476 111 E N 0.351 120.560 120.200 0.016 0.000 2.502 111 E HA -0.069 4.290 4.350 0.015 0.000 0.194 111 E C -0.131 176.464 176.600 -0.009 0.000 1.062 111 E CA 0.009 56.417 56.400 0.014 0.000 0.867 111 E CB 0.233 29.945 29.700 0.020 0.000 0.888 111 E HN 0.027 nan 8.360 nan 0.000 0.510 112 D N 0.008 120.390 120.400 -0.031 0.000 2.800 112 D HA -0.194 4.455 4.640 0.015 0.000 0.232 112 D C -0.581 175.699 176.300 -0.034 0.000 1.137 112 D CA 0.595 54.574 54.000 -0.035 0.000 0.718 112 D CB -1.120 39.670 40.800 -0.016 0.000 1.084 112 D HN 0.239 nan 8.370 nan 0.000 0.432 113 L N 0.122 121.317 121.223 -0.047 0.000 3.168 113 L HA 0.286 4.636 4.340 0.015 0.000 0.277 113 L C 0.274 177.123 176.870 -0.035 0.000 1.308 113 L CA -0.763 54.061 54.840 -0.027 0.000 0.976 113 L CB 0.492 42.544 42.059 -0.013 0.000 1.383 113 L HN -0.021 nan 8.230 nan 0.000 0.572 114 L N 1.092 122.277 121.223 -0.064 0.000 2.331 114 L HA 0.290 4.639 4.340 0.015 0.000 0.278 114 L C 0.929 177.809 176.870 0.016 0.000 1.106 114 L CA 0.293 55.086 54.840 -0.078 0.000 0.824 114 L CB 1.289 43.252 42.059 -0.160 0.000 1.142 114 L HN 0.329 nan 8.230 nan 0.000 0.443 115 S N 2.187 117.933 115.700 0.076 0.000 2.624 115 S HA 0.235 4.714 4.470 0.015 0.000 0.263 115 S C 1.253 175.923 174.600 0.116 0.000 1.287 115 S CA -0.107 58.165 58.200 0.121 0.000 0.990 115 S CB 0.885 64.191 63.200 0.178 0.000 0.950 115 S HN 0.639 nan 8.310 nan 0.000 0.561 116 S N 0.638 116.405 115.700 0.111 0.000 2.370 116 S HA -0.006 4.473 4.470 0.015 0.000 0.226 116 S C 0.675 175.339 174.600 0.107 0.000 1.033 116 S CA 1.333 59.596 58.200 0.105 0.000 1.011 116 S CB -0.420 62.825 63.200 0.075 0.000 0.852 116 S HN 0.763 nan 8.310 nan 0.000 0.457 117 K N -0.736 119.735 120.400 0.120 0.000 2.523 117 K HA 0.371 4.700 4.320 0.015 0.000 0.257 117 K C -2.168 174.472 176.600 0.068 0.000 0.932 117 K CA -0.623 55.686 56.287 0.037 0.000 0.812 117 K CB 1.493 33.932 32.500 -0.101 0.000 1.326 117 K HN 0.078 nan 8.250 nan 0.000 0.433 118 Y N 3.659 123.910 120.300 -0.082 0.000 2.331 118 Y HA 0.462 5.019 4.550 0.013 0.000 0.338 118 Y C -1.502 174.308 175.900 -0.149 0.000 0.976 118 Y CA -0.526 57.601 58.100 0.045 0.000 1.137 118 Y CB 0.674 39.290 38.460 0.260 0.000 1.172 118 Y HN 0.416 nan 8.280 nan 0.000 0.478 119 F N 3.969 123.799 119.950 -0.200 0.000 2.458 119 F HA 0.465 4.996 4.527 0.007 0.000 0.336 119 F C -0.056 175.657 175.800 -0.145 0.000 1.114 119 F CA -0.718 57.208 58.000 -0.124 0.000 0.987 119 F CB 1.485 40.425 39.000 -0.100 0.000 1.130 119 F HN 0.390 nan 8.300 nan 0.000 0.458 120 E N 1.900 122.174 120.200 0.122 0.000 2.256 120 E HA 0.735 5.094 4.350 0.015 0.000 0.267 120 E C -1.461 175.176 176.600 0.061 0.000 0.892 120 E CA -0.923 55.546 56.400 0.114 0.000 0.775 120 E CB 3.022 32.837 29.700 0.190 0.000 1.207 120 E HN 0.306 nan 8.360 nan 0.000 0.420 121 V N 2.436 122.374 119.914 0.040 0.000 2.686 121 V HA 0.496 4.626 4.120 0.015 0.000 0.306 121 V C -0.520 175.557 176.094 -0.029 0.000 1.065 121 V CA -0.730 61.569 62.300 -0.001 0.000 0.894 121 V CB 2.099 33.912 31.823 -0.017 0.000 1.004 121 V HN 0.713 nan 8.190 nan 0.000 0.424 122 D N 1.125 121.493 120.400 -0.054 0.000 2.692 122 D HA 0.370 5.019 4.640 0.015 0.000 0.290 122 D C -0.985 175.257 176.300 -0.096 0.000 1.281 122 D CA -0.538 53.411 54.000 -0.084 0.000 0.804 122 D CB 1.980 42.785 40.800 0.008 0.000 1.331 122 D HN 0.274 nan 8.370 nan 0.000 0.432 123 F N 1.080 121.010 119.950 -0.034 0.000 2.629 123 F HA 0.033 4.507 4.527 -0.089 0.000 0.369 123 F C -1.034 174.709 175.800 -0.094 0.000 1.125 123 F CA -0.691 57.271 58.000 -0.064 0.000 1.330 123 F CB 0.337 39.299 39.000 -0.064 0.000 1.071 123 F HN 0.270 nan 8.300 nan 0.000 0.595 124 P HA -0.292 nan 4.420 nan 0.000 0.215 124 P C 1.760 178.980 177.300 -0.133 0.000 1.157 124 P CA 1.433 64.398 63.100 -0.224 0.000 0.874 124 P CB 0.005 31.317 31.700 -0.647 0.000 0.790 125 M N -0.900 118.656 119.600 -0.073 0.000 2.089 125 M HA -0.176 4.313 4.480 0.015 0.000 0.257 125 M C 1.693 178.014 176.300 0.035 0.000 1.071 125 M CA 1.993 57.279 55.300 -0.025 0.000 1.096 125 M CB -1.153 31.414 32.600 -0.056 0.000 1.330 125 M HN -0.218 nan 8.290 nan 0.000 0.403 126 I N -0.814 119.799 120.570 0.072 0.000 2.202 126 I HA -0.192 3.987 4.170 0.015 0.000 0.242 126 I C 2.426 178.596 176.117 0.089 0.000 1.091 126 I CA 1.014 62.365 61.300 0.085 0.000 1.368 126 I CB -1.656 36.409 38.000 0.109 0.000 1.058 126 I HN 0.148 nan 8.210 nan 0.000 0.410 127 V N 1.065 121.030 119.914 0.084 0.000 2.332 127 V HA -0.303 3.826 4.120 0.015 0.000 0.248 127 V C 2.588 178.763 176.094 0.135 0.000 1.055 127 V CA 2.380 64.739 62.300 0.097 0.000 1.038 127 V CB -1.336 30.538 31.823 0.085 0.000 0.651 127 V HN 0.446 nan 8.190 nan 0.000 0.450 128 T N -0.366 114.275 114.554 0.146 0.000 2.720 128 T HA -0.240 4.119 4.350 0.015 0.000 0.268 128 T C 2.037 176.835 174.700 0.163 0.000 1.037 128 T CA 1.605 63.805 62.100 0.168 0.000 1.144 128 T CB -0.300 68.665 68.868 0.161 0.000 0.864 128 T HN 0.434 nan 8.240 nan 0.000 0.444 129 R N 0.691 121.277 120.500 0.143 0.000 2.096 129 R HA -0.037 4.312 4.340 0.015 0.000 0.235 129 R C 2.539 178.996 176.300 0.260 0.000 1.127 129 R CA 1.263 57.468 56.100 0.175 0.000 0.968 129 R CB -0.166 30.216 30.300 0.137 0.000 0.861 129 R HN 0.334 nan 8.270 nan 0.000 0.440 130 K N 0.716 121.256 120.400 0.234 0.000 2.186 130 K HA 0.019 4.348 4.320 0.015 0.000 0.202 130 K C 1.979 178.774 176.600 0.325 0.000 1.052 130 K CA 0.490 56.962 56.287 0.309 0.000 0.965 130 K CB 0.208 32.809 32.500 0.170 0.000 0.746 130 K HN 0.087 nan 8.250 nan 0.000 0.457 131 L N 0.111 121.473 121.223 0.232 0.000 2.156 131 L HA -0.150 4.199 4.340 0.015 0.000 0.208 131 L C 2.664 179.640 176.870 0.176 0.000 1.095 131 L CA 1.051 56.002 54.840 0.184 0.000 0.770 131 L CB -0.777 41.364 42.059 0.136 0.000 0.914 131 L HN 0.436 nan 8.230 nan 0.000 0.439 132 H N 0.188 119.325 119.070 0.112 0.000 2.290 132 H HA -0.161 4.403 4.556 0.013 0.000 0.298 132 H C 2.260 177.627 175.328 0.065 0.000 1.087 132 H CA 1.976 58.071 56.048 0.078 0.000 1.291 132 H CB 0.328 30.134 29.762 0.073 0.000 1.369 132 H HN 0.184 nan 8.280 nan 0.000 0.492 133 S N 0.520 116.203 115.700 -0.028 0.000 2.370 133 S HA -0.118 4.361 4.470 0.015 0.000 0.226 133 S C 2.414 176.903 174.600 -0.184 0.000 1.033 133 S CA 1.312 59.414 58.200 -0.162 0.000 1.011 133 S CB -0.210 62.975 63.200 -0.025 0.000 0.852 133 S HN 0.353 nan 8.310 nan 0.000 0.457 134 I N 0.905 121.488 120.570 0.022 0.000 2.142 134 I HA -0.194 3.985 4.170 0.015 0.000 0.240 134 I C 2.500 178.613 176.117 -0.007 0.000 1.078 134 I CA 1.219 62.561 61.300 0.070 0.000 1.343 134 I CB -0.206 37.954 38.000 0.267 0.000 1.046 134 I HN 0.156 nan 8.210 nan 0.000 0.405 135 K N 0.463 120.854 120.400 -0.015 0.000 2.097 135 K HA -0.130 4.199 4.320 0.015 0.000 0.205 135 K C 2.099 178.646 176.600 -0.089 0.000 1.050 135 K CA 1.525 57.795 56.287 -0.029 0.000 0.938 135 K CB -0.403 32.097 32.500 -0.001 0.000 0.718 135 K HN 0.325 nan 8.250 nan 0.000 0.442 136 C N 0.920 120.106 119.300 -0.190 0.000 2.450 136 C HA 0.054 4.523 4.460 0.015 0.000 0.279 136 C C 0.325 175.204 174.990 -0.186 0.000 1.335 136 C CA 0.245 59.133 59.018 -0.217 0.000 1.749 136 C CB -0.517 26.988 27.740 -0.391 0.000 1.963 136 C HN 0.290 nan 8.230 nan 0.000 0.501 137 K N 0.619 120.884 120.400 -0.225 0.000 2.367 137 K HA 0.232 4.561 4.320 0.015 0.000 0.263 137 K C -2.234 174.231 176.600 -0.225 0.000 1.000 137 K CA -1.448 54.671 56.287 -0.280 0.000 0.891 137 K CB 1.595 33.815 32.500 -0.466 0.000 1.117 137 K HN -0.076 nan 8.250 nan 0.000 0.443 138 P HA -0.124 nan 4.420 nan 0.000 0.216 138 P C -1.642 175.618 177.300 -0.067 0.000 1.150 138 P CA 1.040 64.094 63.100 -0.077 0.000 0.837 138 P CB -0.582 31.088 31.700 -0.050 0.000 0.786 139 P HA -0.140 nan 4.420 nan 0.000 0.218 139 P C 1.346 178.622 177.300 -0.041 0.000 1.146 139 P CA 1.266 64.319 63.100 -0.079 0.000 0.813 139 P CB -0.460 31.120 31.700 -0.200 0.000 0.778 140 L N -1.433 119.692 121.223 -0.164 0.000 2.168 140 L HA -0.026 4.324 4.340 0.015 0.000 0.203 140 L C 2.406 179.475 176.870 0.331 0.000 1.078 140 L CA 1.581 56.391 54.840 -0.052 0.000 0.780 140 L CB -0.795 41.103 42.059 -0.268 0.000 0.939 140 L HN 0.062 nan 8.230 nan 0.000 0.451 141 S N -1.879 113.912 115.700 0.153 0.000 2.439 141 S HA -0.022 4.457 4.470 0.015 0.000 0.224 141 S C 2.040 176.731 174.600 0.152 0.000 1.029 141 S CA 0.593 58.889 58.200 0.161 0.000 0.946 141 S CB 0.040 63.285 63.200 0.076 0.000 0.797 141 S HN 0.186 nan 8.310 nan 0.000 0.504 142 S N 3.634 119.413 115.700 0.131 0.000 2.348 142 S HA 0.028 4.507 4.470 0.015 0.000 0.221 142 S C -0.715 173.972 174.600 0.146 0.000 1.033 142 S CA 1.545 59.815 58.200 0.117 0.000 1.010 142 S CB -1.428 61.826 63.200 0.091 0.000 0.891 142 S HN 0.453 nan 8.310 nan 0.000 0.442 143 P HA -0.042 nan 4.420 nan 0.000 0.218 143 P C 1.146 178.555 177.300 0.182 0.000 1.148 143 P CA 0.973 64.185 63.100 0.187 0.000 0.822 143 P CB -0.157 31.702 31.700 0.266 0.000 0.784 144 I N -1.840 118.840 120.570 0.184 0.000 2.353 144 I HA -0.176 4.003 4.170 0.015 0.000 0.248 144 I C 2.229 178.411 176.117 0.108 0.000 1.119 144 I CA 1.166 62.522 61.300 0.094 0.000 1.417 144 I CB -0.570 37.432 38.000 0.003 0.000 1.078 144 I HN -0.112 nan 8.210 nan 0.000 0.421 145 L N 0.256 121.553 121.223 0.123 0.000 2.109 145 L HA -0.127 4.222 4.340 0.015 0.000 0.207 145 L C 2.405 179.358 176.870 0.139 0.000 1.086 145 L CA 1.115 56.044 54.840 0.148 0.000 0.760 145 L CB -0.493 41.637 42.059 0.119 0.000 0.910 145 L HN 0.206 nan 8.230 nan 0.000 0.437 146 E N 0.220 120.488 120.200 0.113 0.000 2.219 146 E HA -0.218 4.141 4.350 0.015 0.000 0.198 146 E C 1.765 178.419 176.600 0.090 0.000 0.998 146 E CA 1.088 57.541 56.400 0.088 0.000 0.818 146 E CB 0.002 29.748 29.700 0.076 0.000 0.741 146 E HN 0.498 nan 8.360 nan 0.000 0.477 147 L N -0.366 120.930 121.223 0.120 0.000 2.693 147 L HA 0.167 4.516 4.340 0.015 0.000 0.235 147 L C 0.575 177.545 176.870 0.168 0.000 1.127 147 L CA -0.419 54.494 54.840 0.123 0.000 0.914 147 L CB 0.221 42.359 42.059 0.132 0.000 1.193 147 L HN 0.079 nan 8.230 nan 0.000 0.502 148 H N -0.222 118.874 119.070 0.044 0.000 2.488 148 H HA 0.142 4.709 4.556 0.018 0.000 0.347 148 H C 1.248 176.592 175.328 0.026 0.000 1.174 148 H CA -0.293 55.774 56.048 0.031 0.000 1.307 148 H CB 1.559 31.336 29.762 0.025 0.000 1.517 148 H HN 0.012 nan 8.280 nan 0.000 0.554 149 S N 1.452 116.843 115.700 -0.515 0.000 2.496 149 S HA 0.079 4.559 4.470 0.015 0.000 0.224 149 S C 0.098 174.453 174.600 -0.408 0.000 0.996 149 S CA 0.035 58.010 58.200 -0.374 0.000 0.927 149 S CB 0.120 63.160 63.200 -0.266 0.000 0.774 149 S HN 0.588 nan 8.310 nan 0.000 0.524 150 E N 1.674 121.466 120.200 -0.680 0.000 2.281 150 E HA 0.275 4.635 4.350 0.015 0.000 0.262 150 E C -0.473 176.112 176.600 -0.025 0.000 0.933 150 E CA -0.384 55.865 56.400 -0.252 0.000 0.809 150 E CB 1.179 30.788 29.700 -0.152 0.000 1.242 150 E HN 0.348 nan 8.360 nan 0.000 0.418 151 D N -0.909 119.503 120.400 0.019 0.000 2.347 151 D HA -0.018 4.631 4.640 0.015 0.000 0.213 151 D C 0.139 176.489 176.300 0.084 0.000 0.985 151 D CA 0.434 54.466 54.000 0.053 0.000 0.879 151 D CB 0.142 40.960 40.800 0.030 0.000 0.919 151 D HN 0.045 nan 8.370 nan 0.000 0.526 152 T N 0.399 115.017 114.554 0.106 0.000 2.829 152 T HA 0.467 4.826 4.350 0.015 0.000 0.280 152 T C -0.358 174.427 174.700 0.142 0.000 0.999 152 T CA -0.711 61.449 62.100 0.099 0.000 0.983 152 T CB 1.422 70.329 68.868 0.065 0.000 0.968 152 T HN -0.001 nan 8.240 nan 0.000 0.446 153 L N 3.459 124.728 121.223 0.077 0.000 2.290 153 L HA 0.459 4.808 4.340 0.015 0.000 0.284 153 L C 0.349 177.228 176.870 0.015 0.000 1.078 153 L CA -0.416 54.431 54.840 0.012 0.000 0.815 153 L CB 1.148 43.197 42.059 -0.018 0.000 1.162 153 L HN 0.514 nan 8.230 nan 0.000 0.435 154 Q N 3.282 123.084 119.800 0.004 0.000 2.307 154 Q HA 0.426 4.775 4.340 0.015 0.000 0.262 154 Q C -0.072 175.919 176.000 -0.015 0.000 0.961 154 Q CA -0.270 55.538 55.803 0.007 0.000 0.882 154 Q CB 1.480 30.233 28.738 0.026 0.000 1.264 154 Q HN 0.608 nan 8.270 nan 0.000 0.446 155 M N 1.373 120.967 119.600 -0.009 0.000 2.502 155 M HA 0.251 4.740 4.480 0.015 0.000 0.351 155 M C -0.678 175.608 176.300 -0.023 0.000 1.118 155 M CA -0.455 54.836 55.300 -0.014 0.000 0.952 155 M CB 0.452 33.053 32.600 0.002 0.000 1.424 155 M HN 0.509 nan 8.290 nan 0.000 0.529 156 D N 2.655 123.041 120.400 -0.024 0.000 2.548 156 D HA 0.281 4.931 4.640 0.015 0.000 0.231 156 D C 1.211 177.472 176.300 -0.065 0.000 1.142 156 D CA 2.024 56.000 54.000 -0.040 0.000 0.866 156 D CB 0.551 41.337 40.800 -0.024 0.000 1.190 156 D HN 0.518 nan 8.370 nan 0.000 0.469 157 G N 2.544 111.271 108.800 -0.121 0.000 2.547 157 G HA2 -0.267 3.702 3.960 0.015 0.000 0.271 157 G HA3 -0.267 3.702 3.960 0.015 0.000 0.271 157 G C 0.027 174.737 174.900 -0.316 0.000 1.209 157 G CA -0.153 44.820 45.100 -0.212 0.000 0.959 157 G HN 0.698 nan 8.290 nan 0.000 0.563 158 H N 0.250 119.330 119.070 0.017 0.000 2.490 158 H HA 0.522 5.134 4.556 0.093 0.000 0.285 158 H C 0.296 175.629 175.328 0.009 0.000 1.127 158 H CA 0.284 56.344 56.048 0.021 0.000 0.993 158 H CB -0.127 29.653 29.762 0.030 0.000 1.653 158 H HN 0.340 nan 8.280 nan 0.000 0.557 159 I N 1.514 122.117 120.570 0.056 0.000 2.533 159 I HA 0.175 4.354 4.170 0.015 0.000 0.290 159 I C -0.711 175.391 176.117 -0.024 0.000 1.056 159 I CA -0.697 60.613 61.300 0.018 0.000 1.057 159 I CB 3.291 41.301 38.000 0.017 0.000 1.240 159 I HN 0.020 nan 8.210 nan 0.000 0.423 160 L N 5.908 127.089 121.223 -0.070 0.000 2.287 160 L HA 0.569 4.918 4.340 0.015 0.000 0.287 160 L C -1.296 175.462 176.870 -0.188 0.000 1.022 160 L CA -0.124 54.641 54.840 -0.125 0.000 0.814 160 L CB 1.159 43.125 42.059 -0.155 0.000 1.217 160 L HN 0.516 nan 8.230 nan 0.000 0.420 161 D N 3.025 123.329 120.400 -0.159 0.000 2.505 161 D HA 0.642 5.292 4.640 0.015 0.000 0.249 161 D C -0.977 175.182 176.300 -0.235 0.000 1.082 161 D CA -0.039 53.861 54.000 -0.167 0.000 0.839 161 D CB 1.948 42.711 40.800 -0.061 0.000 1.317 161 D HN 0.593 nan 8.370 nan 0.000 0.497 162 S N 2.282 117.808 115.700 -0.290 0.000 2.720 162 S HA 0.370 4.849 4.470 0.015 0.000 0.287 162 S C 0.840 175.388 174.600 -0.088 0.000 1.168 162 S CA -0.778 57.173 58.200 -0.414 0.000 0.832 162 S CB 1.763 64.573 63.200 -0.650 0.000 1.166 162 S HN 0.312 nan 8.310 nan 0.000 0.493 163 K N 0.292 120.795 120.400 0.171 0.000 2.032 163 K HA 0.034 4.363 4.320 0.015 0.000 0.209 163 K C 1.668 178.300 176.600 0.053 0.000 1.048 163 K CA 1.515 57.899 56.287 0.161 0.000 0.927 163 K CB -0.038 32.599 32.500 0.228 0.000 0.712 163 K HN 0.497 nan 8.250 nan 0.000 0.441 164 R N -1.622 118.910 120.500 0.053 0.000 2.335 164 R HA 0.107 4.456 4.340 0.015 0.000 0.210 164 R C -0.393 175.943 176.300 0.059 0.000 0.892 164 R CA 0.067 56.222 56.100 0.092 0.000 1.048 164 R CB 0.555 30.979 30.300 0.208 0.000 1.067 164 R HN 0.162 nan 8.270 nan 0.000 0.524 165 Y N 0.251 120.349 120.300 -0.337 0.000 2.433 165 Y HA 0.591 5.156 4.550 0.024 0.000 0.337 165 Y C -1.687 173.932 175.900 -0.469 0.000 1.026 165 Y CA -1.884 55.877 58.100 -0.565 0.000 1.037 165 Y CB 1.796 39.520 38.460 -1.227 0.000 1.245 165 Y HN 0.028 nan 8.280 nan 0.000 0.443 166 A N 4.469 126.824 122.820 -0.774 0.000 2.449 166 A HA 0.834 5.163 4.320 0.015 0.000 0.302 166 A C -2.063 175.153 177.584 -0.614 0.000 1.048 166 A CA -0.689 50.967 52.037 -0.636 0.000 0.708 166 A CB 1.560 20.335 19.000 -0.376 0.000 1.274 166 A HN 0.556 nan 8.150 nan 0.000 0.410 167 V N 3.059 122.702 119.914 -0.453 0.000 2.409 167 V HA 0.430 4.559 4.120 0.015 0.000 0.290 167 V C -0.659 175.383 176.094 -0.086 0.000 1.017 167 V CA -0.063 62.087 62.300 -0.250 0.000 0.841 167 V CB 0.967 32.649 31.823 -0.236 0.000 1.003 167 V HN 0.713 nan 8.190 nan 0.000 0.426 168 I N 3.511 124.070 120.570 -0.018 0.000 2.404 168 I HA 0.602 4.781 4.170 0.015 0.000 0.293 168 I C 0.910 177.039 176.117 0.020 0.000 0.992 168 I CA -0.308 61.002 61.300 0.018 0.000 1.149 168 I CB 1.920 39.944 38.000 0.041 0.000 1.315 168 I HN 0.689 nan 8.210 nan 0.000 0.446 169 G N 5.041 113.869 108.800 0.047 0.000 2.393 169 G HA2 0.673 4.642 3.960 0.015 0.000 0.311 169 G HA3 0.673 4.642 3.960 0.015 0.000 0.311 169 G C -0.534 174.368 174.900 0.003 0.000 1.067 169 G CA -0.136 44.983 45.100 0.031 0.000 1.000 169 G HN 0.784 nan 8.290 nan 0.000 0.422 170 A N 2.628 125.418 122.820 -0.050 0.000 2.594 170 A HA 0.630 4.959 4.320 0.015 0.000 0.295 170 A C -1.271 176.204 177.584 -0.181 0.000 1.071 170 A CA -0.719 51.269 52.037 -0.081 0.000 0.685 170 A CB 1.804 20.753 19.000 -0.085 0.000 1.285 170 A HN 0.505 nan 8.150 nan 0.000 0.405 171 D N 1.419 121.729 120.400 -0.149 0.000 2.295 171 D HA 0.346 4.995 4.640 0.015 0.000 0.248 171 D C 0.869 177.038 176.300 -0.218 0.000 1.154 171 D CA -0.172 53.692 54.000 -0.226 0.000 0.857 171 D CB 0.966 41.755 40.800 -0.019 0.000 1.117 171 D HN 0.420 nan 8.370 nan 0.000 0.468 172 L N 3.457 124.513 121.223 -0.277 0.000 2.362 172 L HA -0.032 4.317 4.340 0.015 0.000 0.219 172 L C 2.128 178.912 176.870 -0.144 0.000 1.134 172 L CA 0.665 55.386 54.840 -0.199 0.000 0.807 172 L CB -0.017 41.948 42.059 -0.157 0.000 0.927 172 L HN 0.266 nan 8.230 nan 0.000 0.447 173 R N -0.737 119.700 120.500 -0.104 0.000 2.297 173 R HA -0.006 4.344 4.340 0.015 0.000 0.197 173 R C 0.098 176.358 176.300 -0.067 0.000 0.943 173 R CA 0.175 56.242 56.100 -0.054 0.000 1.038 173 R CB 0.006 30.306 30.300 -0.001 0.000 0.957 173 R HN 0.081 nan 8.270 nan 0.000 0.484 174 D N 0.378 120.720 120.400 -0.096 0.000 2.464 174 D HA 0.110 4.759 4.640 0.015 0.000 0.243 174 D C 0.681 176.878 176.300 -0.172 0.000 1.104 174 D CA -0.243 53.697 54.000 -0.099 0.000 0.883 174 D CB 0.798 41.560 40.800 -0.063 0.000 1.050 174 D HN -0.063 nan 8.370 nan 0.000 0.524 175 L N 2.156 123.251 121.223 -0.213 0.000 2.291 175 L HA -0.085 4.264 4.340 0.015 0.000 0.214 175 L C 2.372 179.044 176.870 -0.329 0.000 1.120 175 L CA 0.985 55.596 54.840 -0.381 0.000 0.799 175 L CB -0.284 41.529 42.059 -0.409 0.000 0.925 175 L HN 0.394 nan 8.230 nan 0.000 0.446 176 S N -0.744 114.850 115.700 -0.176 0.000 2.383 176 S HA -0.237 4.243 4.470 0.015 0.000 0.227 176 S C 1.849 176.391 174.600 -0.098 0.000 1.026 176 S CA 1.155 59.290 58.200 -0.109 0.000 0.981 176 S CB -0.259 62.906 63.200 -0.059 0.000 0.818 176 S HN 0.497 nan 8.310 nan 0.000 0.472 177 E N 0.631 120.770 120.200 -0.102 0.000 2.051 177 E HA -0.150 4.209 4.350 0.015 0.000 0.192 177 E C 2.086 178.624 176.600 -0.103 0.000 0.991 177 E CA 1.253 57.606 56.400 -0.078 0.000 0.799 177 E CB -0.238 29.423 29.700 -0.064 0.000 0.748 177 E HN 0.503 nan 8.360 nan 0.000 0.449 178 L N 1.645 122.756 121.223 -0.185 0.000 1.994 178 L HA -0.197 4.152 4.340 0.015 0.000 0.208 178 L C 2.343 179.110 176.870 -0.171 0.000 1.071 178 L CA 2.239 56.940 54.840 -0.232 0.000 0.745 178 L CB -0.556 41.247 42.059 -0.426 0.000 0.892 178 L HN 0.179 nan 8.230 nan 0.000 0.431 179 E N -0.684 119.397 120.200 -0.198 0.000 2.051 179 E HA -0.317 4.042 4.350 0.015 0.000 0.192 179 E C 2.134 178.763 176.600 0.048 0.000 0.991 179 E CA 1.490 57.918 56.400 0.046 0.000 0.799 179 E CB -0.186 29.605 29.700 0.152 0.000 0.748 179 E HN 0.675 nan 8.360 nan 0.000 0.449 180 E N 0.515 120.718 120.200 0.004 0.000 2.070 180 E HA -0.259 4.101 4.350 0.015 0.000 0.197 180 E C 1.964 178.579 176.600 0.024 0.000 1.004 180 E CA 1.644 58.052 56.400 0.014 0.000 0.805 180 E CB 0.081 29.782 29.700 0.001 0.000 0.744 180 E HN 0.114 nan 8.360 nan 0.000 0.451 181 K N -0.035 120.374 120.400 0.015 0.000 2.103 181 K HA -0.065 4.264 4.320 0.015 0.000 0.204 181 K C 2.283 178.919 176.600 0.060 0.000 1.052 181 K CA 0.917 57.224 56.287 0.033 0.000 0.945 181 K CB -0.049 32.465 32.500 0.022 0.000 0.722 181 K HN 0.176 nan 8.250 nan 0.000 0.443 182 L N 1.175 122.425 121.223 0.046 0.000 2.042 182 L HA -0.228 4.121 4.340 0.015 0.000 0.210 182 L C 2.219 179.114 176.870 0.042 0.000 1.076 182 L CA 1.513 56.366 54.840 0.021 0.000 0.749 182 L CB -0.281 41.755 42.059 -0.039 0.000 0.893 182 L HN 0.107 nan 8.230 nan 0.000 0.432 183 K N -0.261 120.166 120.400 0.045 0.000 2.103 183 K HA -0.146 4.183 4.320 0.015 0.000 0.204 183 K C 2.147 178.789 176.600 0.070 0.000 1.052 183 K CA 0.875 57.192 56.287 0.049 0.000 0.945 183 K CB -0.046 32.475 32.500 0.035 0.000 0.722 183 K HN 0.184 nan 8.250 nan 0.000 0.443 184 K N 0.396 120.835 120.400 0.066 0.000 2.113 184 K HA -0.144 4.186 4.320 0.015 0.000 0.208 184 K C 1.461 178.117 176.600 0.093 0.000 1.047 184 K CA 1.235 57.562 56.287 0.067 0.000 0.928 184 K CB -0.095 32.437 32.500 0.054 0.000 0.716 184 K HN 0.187 nan 8.250 nan 0.000 0.446 185 C N 1.698 121.083 119.300 0.141 0.000 2.454 185 C HA 0.166 4.635 4.460 0.015 0.000 0.321 185 C C -0.061 175.093 174.990 0.274 0.000 1.299 185 C CA -0.575 58.563 59.018 0.200 0.000 1.683 185 C CB -1.891 26.017 27.740 0.280 0.000 1.772 185 C HN 0.485 nan 8.230 nan 0.000 0.596 186 N N 0.435 119.251 118.700 0.193 0.000 2.725 186 N HA -0.202 4.547 4.740 0.015 0.000 0.251 186 N C -0.124 175.538 175.510 0.253 0.000 1.031 186 N CA 0.668 53.824 53.050 0.176 0.000 0.720 186 N CB -0.771 37.799 38.487 0.138 0.000 0.930 186 N HN 0.690 nan 8.380 nan 0.000 0.543 187 M N 0.834 120.557 119.600 0.205 0.000 2.238 187 M HA 0.046 4.535 4.480 0.015 0.000 0.350 187 M C 0.403 176.741 176.300 0.065 0.000 1.321 187 M CA 0.182 55.517 55.300 0.058 0.000 1.097 187 M CB 0.359 32.740 32.600 -0.364 0.000 1.713 187 M HN 0.085 nan 8.290 nan 0.000 0.455 188 N N 3.128 121.893 118.700 0.108 0.000 2.426 188 N HA 0.199 4.948 4.740 0.015 0.000 0.275 188 N C 0.259 175.826 175.510 0.094 0.000 1.019 188 N CA -0.017 53.082 53.050 0.082 0.000 0.941 188 N CB 1.456 39.997 38.487 0.090 0.000 1.123 188 N HN 0.694 nan 8.380 nan 0.000 0.486 189 T N 2.140 116.693 114.554 -0.002 0.000 2.867 189 T HA -0.053 4.306 4.350 0.015 0.000 0.268 189 T C 1.270 175.998 174.700 0.046 0.000 1.057 189 T CA 1.260 63.303 62.100 -0.094 0.000 1.136 189 T CB 0.094 68.826 68.868 -0.226 0.000 0.874 189 T HN 0.541 nan 8.240 nan 0.000 0.466 190 Q N -0.139 119.691 119.800 0.050 0.000 2.432 190 Q HA 0.194 4.543 4.340 0.015 0.000 0.205 190 Q C 0.291 176.339 176.000 0.080 0.000 0.945 190 Q CA 0.137 55.975 55.803 0.058 0.000 0.924 190 Q CB 0.111 28.871 28.738 0.037 0.000 1.016 190 Q HN 0.470 nan 8.270 nan 0.000 0.503 191 L N 2.162 123.437 121.223 0.087 0.000 2.417 191 L HA 0.181 4.530 4.340 0.015 0.000 0.268 191 L C -2.112 174.805 176.870 0.078 0.000 1.158 191 L CA -1.919 52.940 54.840 0.032 0.000 0.819 191 L CB 0.241 42.285 42.059 -0.026 0.000 1.112 191 L HN -0.117 nan 8.230 nan 0.000 0.458 192 P HA 0.081 nan 4.420 nan 0.000 0.268 192 P C -1.081 176.306 177.300 0.146 0.000 1.205 192 P CA 0.064 63.231 63.100 0.113 0.000 0.771 192 P CB 0.627 32.367 31.700 0.066 0.000 0.858 193 T N 3.102 117.686 114.554 0.050 0.000 2.991 193 T HA 0.416 4.775 4.350 0.015 0.000 0.303 193 T C -0.831 173.603 174.700 -0.442 0.000 1.015 193 T CA -0.460 61.467 62.100 -0.288 0.000 1.007 193 T CB 0.763 69.039 68.868 -0.988 0.000 1.034 193 T HN 0.172 nan 8.240 nan 0.000 0.446 194 L N 4.489 125.274 121.223 -0.731 0.000 2.275 194 L HA 0.732 5.081 4.340 0.015 0.000 0.288 194 L C -1.540 174.986 176.870 -0.575 0.000 1.046 194 L CA -0.354 53.929 54.840 -0.929 0.000 0.805 194 L CB 0.340 41.521 42.059 -1.463 0.000 1.193 194 L HN 0.524 nan 8.230 nan 0.000 0.426 195 L N 6.292 127.201 121.223 -0.523 0.000 2.334 195 L HA 0.576 4.925 4.340 0.015 0.000 0.276 195 L C -0.544 175.845 176.870 -0.803 0.000 1.014 195 L CA -0.121 54.378 54.840 -0.567 0.000 0.815 195 L CB 1.768 43.557 42.059 -0.449 0.000 1.268 195 L HN 0.525 nan 8.230 nan 0.000 0.428 196 I N 2.402 122.620 120.570 -0.586 0.000 2.418 196 I HA 0.601 4.780 4.170 0.015 0.000 0.287 196 I C -0.317 175.616 176.117 -0.307 0.000 1.008 196 I CA -0.474 60.563 61.300 -0.439 0.000 1.104 196 I CB 1.925 39.789 38.000 -0.228 0.000 1.264 196 I HN 0.674 nan 8.210 nan 0.000 0.438 197 A N 5.654 128.345 122.820 -0.216 0.000 2.664 197 A HA 0.353 4.682 4.320 0.015 0.000 0.338 197 A C -0.207 177.457 177.584 0.134 0.000 1.280 197 A CA -0.420 51.646 52.037 0.049 0.000 0.809 197 A CB 0.185 19.342 19.000 0.262 0.000 1.114 197 A HN 0.726 nan 8.150 nan 0.000 0.479 198 E N 1.335 121.607 120.200 0.120 0.000 1.963 198 E HA 0.287 4.646 4.350 0.015 0.000 0.274 198 E C -0.396 176.369 176.600 0.275 0.000 1.061 198 E CA -0.178 56.330 56.400 0.181 0.000 0.847 198 E CB 0.324 30.061 29.700 0.061 0.000 1.083 198 E HN 0.848 nan 8.360 nan 0.000 0.402 199 C N 3.853 123.386 119.300 0.388 0.000 3.873 199 C HA -0.161 4.308 4.460 0.015 0.000 0.302 199 C C 0.802 176.016 174.990 0.374 0.000 1.266 199 C CA 0.361 59.603 59.018 0.373 0.000 2.185 199 C CB -1.822 26.203 27.740 0.475 0.000 1.380 199 C HN 0.717 nan 8.230 nan 0.000 0.623 200 V N 1.429 121.513 119.914 0.283 0.000 3.177 200 V HA 0.070 4.200 4.120 0.015 0.000 0.220 200 V C 1.900 178.141 176.094 0.245 0.000 1.395 200 V CA 0.962 63.462 62.300 0.334 0.000 1.317 200 V CB -0.427 31.527 31.823 0.218 0.000 1.148 200 V HN 0.575 nan 8.190 nan 0.000 0.499 201 L N 0.418 121.728 121.223 0.144 0.000 2.127 201 L HA -0.144 4.206 4.340 0.015 0.000 0.211 201 L C 2.416 179.292 176.870 0.010 0.000 1.089 201 L CA 1.464 56.355 54.840 0.084 0.000 0.757 201 L CB -0.419 41.680 42.059 0.066 0.000 0.899 201 L HN 0.320 nan 8.230 nan 0.000 0.434 202 V N -1.251 118.603 119.914 -0.101 0.000 3.141 202 V HA -0.234 3.895 4.120 0.015 0.000 0.265 202 V C 1.621 177.550 176.094 -0.275 0.000 1.126 202 V CA 1.273 63.430 62.300 -0.239 0.000 1.141 202 V CB -0.459 31.142 31.823 -0.369 0.000 0.743 202 V HN 0.399 nan 8.190 nan 0.000 0.492 203 Y N 0.059 120.391 120.300 0.054 0.000 2.466 203 Y HA 0.313 4.874 4.550 0.019 0.000 0.272 203 Y C 1.073 177.011 175.900 0.063 0.000 1.169 203 Y CA -0.032 58.108 58.100 0.067 0.000 1.285 203 Y CB 0.115 38.635 38.460 0.099 0.000 1.078 203 Y HN 0.331 nan 8.280 nan 0.000 0.523 204 M N -0.792 118.896 119.600 0.147 0.000 2.724 204 M HA 0.520 5.009 4.480 0.015 0.000 0.310 204 M C 0.135 176.464 176.300 0.048 0.000 1.217 204 M CA -1.053 54.306 55.300 0.099 0.000 0.894 204 M CB 1.327 33.978 32.600 0.085 0.000 1.719 204 M HN -0.004 nan 8.290 nan 0.000 0.479 205 T N -1.282 113.295 114.554 0.039 0.000 2.906 205 T HA 0.165 4.524 4.350 0.015 0.000 0.320 205 T C -2.090 172.615 174.700 0.008 0.000 1.088 205 T CA -0.706 61.405 62.100 0.019 0.000 1.120 205 T CB -0.187 68.691 68.868 0.017 0.000 1.000 205 T HN 0.560 nan 8.240 nan 0.000 0.550 206 P HA -0.124 nan 4.420 nan 0.000 0.216 206 P C 1.442 178.740 177.300 -0.004 0.000 1.153 206 P CA 1.285 64.379 63.100 -0.011 0.000 0.858 206 P CB 0.073 31.764 31.700 -0.016 0.000 0.789 207 E N -0.583 119.618 120.200 0.001 0.000 2.106 207 E HA -0.213 4.146 4.350 0.015 0.000 0.192 207 E C 2.042 178.648 176.600 0.011 0.000 0.984 207 E CA 0.927 57.330 56.400 0.005 0.000 0.806 207 E CB -0.169 29.534 29.700 0.005 0.000 0.750 207 E HN 0.278 nan 8.360 nan 0.000 0.458 208 Q N -0.166 119.641 119.800 0.012 0.000 2.083 208 Q HA -0.111 4.238 4.340 0.015 0.000 0.198 208 Q C 2.340 178.352 176.000 0.020 0.000 0.969 208 Q CA 1.678 57.489 55.803 0.014 0.000 0.838 208 Q CB 0.066 28.815 28.738 0.018 0.000 0.900 208 Q HN 0.280 nan 8.270 nan 0.000 0.436 209 S N 0.020 115.733 115.700 0.020 0.000 2.453 209 S HA 0.003 4.483 4.470 0.015 0.000 0.231 209 S C 2.019 176.627 174.600 0.013 0.000 1.005 209 S CA 0.646 58.859 58.200 0.022 0.000 0.949 209 S CB -0.050 63.156 63.200 0.010 0.000 0.774 209 S HN 0.347 nan 8.310 nan 0.000 0.510 210 A N 3.028 125.855 122.820 0.012 0.000 1.872 210 A HA -0.038 4.291 4.320 0.015 0.000 0.214 210 A C 2.181 179.797 177.584 0.053 0.000 1.187 210 A CA 1.336 53.385 52.037 0.018 0.000 0.614 210 A CB -0.812 18.195 19.000 0.012 0.000 0.826 210 A HN 0.530 nan 8.150 nan 0.000 0.442 211 N N 0.028 118.760 118.700 0.052 0.000 2.069 211 N HA -0.172 4.577 4.740 0.015 0.000 0.191 211 N C 1.638 177.230 175.510 0.136 0.000 1.031 211 N CA 1.647 54.741 53.050 0.074 0.000 0.852 211 N CB -0.606 37.903 38.487 0.037 0.000 1.018 211 N HN 0.414 nan 8.380 nan 0.000 0.423 212 L N 1.387 122.682 121.223 0.119 0.000 1.994 212 L HA -0.047 4.303 4.340 0.015 0.000 0.208 212 L C 2.144 179.219 176.870 0.341 0.000 1.071 212 L CA 1.330 56.294 54.840 0.206 0.000 0.745 212 L CB -0.848 41.297 42.059 0.144 0.000 0.892 212 L HN 0.116 nan 8.230 nan 0.000 0.431 213 L N -0.509 120.822 121.223 0.180 0.000 2.042 213 L HA -0.260 4.089 4.340 0.015 0.000 0.210 213 L C 2.714 179.763 176.870 0.299 0.000 1.076 213 L CA 1.717 56.648 54.840 0.152 0.000 0.749 213 L CB -0.565 41.460 42.059 -0.057 0.000 0.893 213 L HN 0.354 nan 8.230 nan 0.000 0.432 214 K N -0.502 120.020 120.400 0.203 0.000 2.032 214 K HA -0.277 4.053 4.320 0.015 0.000 0.209 214 K C 2.114 178.799 176.600 0.143 0.000 1.048 214 K CA 2.132 58.500 56.287 0.135 0.000 0.927 214 K CB -0.382 32.180 32.500 0.103 0.000 0.712 214 K HN 0.337 nan 8.250 nan 0.000 0.441 215 W N 1.168 122.493 121.300 0.040 0.000 2.358 215 W HA -0.212 4.472 4.660 0.041 0.000 0.303 215 W C 1.850 178.404 176.519 0.059 0.000 1.208 215 W CA 2.222 59.581 57.345 0.023 0.000 1.274 215 W CB -0.379 29.098 29.460 0.029 0.000 1.138 215 W HN 0.169 nan 8.180 nan 0.000 0.515 216 A N 0.969 123.899 122.820 0.183 0.000 1.902 216 A HA -0.072 4.257 4.320 0.015 0.000 0.217 216 A C 2.127 179.693 177.584 -0.031 0.000 1.181 216 A CA 2.581 54.671 52.037 0.088 0.000 0.623 216 A CB -1.579 17.827 19.000 0.676 0.000 0.818 216 A HN 0.494 nan 8.150 nan 0.000 0.443 217 A N -0.265 122.449 122.820 -0.175 0.000 1.969 217 A HA -0.150 4.179 4.320 0.015 0.000 0.218 217 A C 1.904 179.224 177.584 -0.440 0.000 1.169 217 A CA 1.575 53.203 52.037 -0.681 0.000 0.635 217 A CB -0.493 17.966 19.000 -0.902 0.000 0.810 217 A HN 0.553 nan 8.150 nan 0.000 0.445 218 N N -0.292 118.206 118.700 -0.336 0.000 2.416 218 N HA -0.014 4.736 4.740 0.015 0.000 0.177 218 N C 1.542 176.803 175.510 -0.415 0.000 1.036 218 N CA 1.108 53.974 53.050 -0.307 0.000 0.901 218 N CB 0.060 38.423 38.487 -0.206 0.000 0.976 218 N HN 0.399 nan 8.380 nan 0.000 0.444 219 S N -0.190 115.118 115.700 -0.652 0.000 2.446 219 S HA 0.148 4.627 4.470 0.015 0.000 0.225 219 S C 0.054 174.035 174.600 -1.031 0.000 1.016 219 S CA 0.496 58.099 58.200 -0.995 0.000 0.943 219 S CB 0.178 62.393 63.200 -1.641 0.000 0.786 219 S HN 0.132 nan 8.310 nan 0.000 0.508 220 F N 0.889 120.650 119.950 -0.316 0.000 2.518 220 F HA 0.420 4.954 4.527 0.010 0.000 0.323 220 F C 1.022 176.708 175.800 -0.191 0.000 1.129 220 F CA -1.122 56.751 58.000 -0.211 0.000 0.920 220 F CB 1.341 40.242 39.000 -0.166 0.000 1.160 220 F HN -0.091 nan 8.300 nan 0.000 0.440 221 E N 1.982 122.196 120.200 0.023 0.000 2.150 221 E HA -0.014 4.346 4.350 0.015 0.000 0.193 221 E C 0.089 176.704 176.600 0.026 0.000 0.985 221 E CA 0.896 57.290 56.400 -0.010 0.000 0.814 221 E CB 0.370 30.063 29.700 -0.011 0.000 0.752 221 E HN 0.521 nan 8.360 nan 0.000 0.466 222 R N -0.237 120.316 120.500 0.087 0.000 2.388 222 R HA 0.601 4.950 4.340 0.015 0.000 0.314 222 R C -1.206 175.181 176.300 0.144 0.000 0.959 222 R CA -0.346 55.818 56.100 0.106 0.000 0.851 222 R CB 2.097 32.453 30.300 0.093 0.000 1.168 222 R HN -0.005 nan 8.270 nan 0.000 0.472 223 A N 3.004 125.933 122.820 0.181 0.000 2.609 223 A HA 0.761 5.090 4.320 0.015 0.000 0.291 223 A C -1.521 176.349 177.584 0.477 0.000 1.096 223 A CA -0.752 51.419 52.037 0.223 0.000 0.684 223 A CB 2.194 21.269 19.000 0.124 0.000 1.282 223 A HN 0.662 nan 8.150 nan 0.000 0.412 224 M N 0.653 120.457 119.600 0.339 0.000 2.501 224 M HA 0.782 5.271 4.480 0.015 0.000 0.293 224 M C -2.302 173.985 176.300 -0.021 0.000 1.192 224 M CA -0.571 54.866 55.300 0.229 0.000 0.886 224 M CB 1.927 34.568 32.600 0.067 0.000 1.710 224 M HN 0.747 nan 8.290 nan 0.000 0.457 225 F N 4.283 124.001 119.950 -0.386 0.000 2.536 225 F HA 0.615 5.149 4.527 0.011 0.000 0.322 225 F C -1.459 174.195 175.800 -0.244 0.000 1.144 225 F CA -0.558 57.167 58.000 -0.457 0.000 0.924 225 F CB 1.336 39.769 39.000 -0.946 0.000 1.181 225 F HN 0.417 nan 8.300 nan 0.000 0.438 226 I N 4.923 125.376 120.570 -0.195 0.000 2.339 226 I HA 0.267 4.446 4.170 0.015 0.000 0.290 226 I C -0.882 175.303 176.117 0.114 0.000 0.994 226 I CA -0.565 60.743 61.300 0.014 0.000 1.191 226 I CB 1.472 39.424 38.000 -0.080 0.000 1.343 226 I HN 0.500 nan 8.210 nan 0.000 0.458 227 N N 6.225 125.075 118.700 0.250 0.000 2.483 227 N HA 0.236 4.985 4.740 0.015 0.000 0.267 227 N C -1.510 174.124 175.510 0.206 0.000 0.998 227 N CA -0.459 52.742 53.050 0.252 0.000 0.918 227 N CB 0.811 39.427 38.487 0.215 0.000 1.215 227 N HN 0.422 nan 8.380 nan 0.000 0.500 228 Y N 3.644 123.996 120.300 0.085 0.000 2.331 228 Y HA 0.477 5.035 4.550 0.013 0.000 0.338 228 Y C -0.289 175.670 175.900 0.098 0.000 0.976 228 Y CA -0.237 57.910 58.100 0.079 0.000 1.137 228 Y CB 0.637 39.128 38.460 0.052 0.000 1.172 228 Y HN 0.708 nan 8.280 nan 0.000 0.478 229 E N 2.213 122.151 120.200 -0.436 0.000 2.281 229 E HA 0.270 4.629 4.350 0.015 0.000 0.255 229 E C -1.552 174.786 176.600 -0.437 0.000 1.229 229 E CA -1.280 54.916 56.400 -0.339 0.000 0.908 229 E CB 0.804 30.410 29.700 -0.157 0.000 1.670 229 E HN 0.484 nan 8.360 nan 0.000 0.480 230 Q N 0.181 119.682 119.800 -0.500 0.000 2.421 230 Q HA 0.552 4.901 4.340 0.015 0.000 0.255 230 Q C -0.828 174.958 176.000 -0.357 0.000 1.013 230 Q CA -0.022 55.385 55.803 -0.660 0.000 0.895 230 Q CB 1.414 29.821 28.738 -0.551 0.000 1.271 230 Q HN 0.375 nan 8.270 nan 0.000 0.460 231 V N 1.510 121.253 119.914 -0.285 0.000 3.216 231 V HA 0.311 4.440 4.120 0.015 0.000 0.302 231 V C -1.286 174.724 176.094 -0.140 0.000 1.286 231 V CA -0.737 61.457 62.300 -0.177 0.000 1.048 231 V CB 2.258 33.985 31.823 -0.159 0.000 1.081 231 V HN 0.968 nan 8.190 nan 0.000 0.442 232 N N 3.238 121.860 118.700 -0.129 0.000 2.721 232 N HA -0.171 4.579 4.740 0.015 0.000 0.249 232 N C 0.583 176.101 175.510 0.013 0.000 1.072 232 N CA 1.095 54.065 53.050 -0.133 0.000 0.710 232 N CB -0.614 37.685 38.487 -0.313 0.000 0.993 232 N HN 0.604 nan 8.380 nan 0.000 0.547 233 M N -1.087 118.540 119.600 0.044 0.000 2.659 233 M HA 0.052 4.541 4.480 0.015 0.000 0.243 233 M C 1.787 178.130 176.300 0.073 0.000 1.111 233 M CA 0.608 55.968 55.300 0.101 0.000 1.070 233 M CB -0.530 32.068 32.600 -0.003 0.000 1.525 233 M HN 0.236 nan 8.290 nan 0.000 0.517 234 G N 1.842 110.670 108.800 0.046 0.000 3.414 234 G HA2 0.161 4.130 3.960 0.015 0.000 0.258 234 G HA3 0.161 4.130 3.960 0.015 0.000 0.258 234 G C -0.174 174.759 174.900 0.053 0.000 1.348 234 G CA -0.202 44.916 45.100 0.030 0.000 1.319 234 G HN 0.482 nan 8.290 nan 0.000 0.555 235 D N -2.400 118.060 120.400 0.101 0.000 2.781 235 D HA 0.212 4.861 4.640 0.015 0.000 0.295 235 D C 1.233 177.589 176.300 0.092 0.000 1.143 235 D CA -1.122 52.945 54.000 0.111 0.000 1.076 235 D CB 0.717 41.619 40.800 0.169 0.000 1.444 235 D HN -0.112 nan 8.370 nan 0.000 0.567 236 R N -1.115 119.439 120.500 0.090 0.000 2.081 236 R HA -0.056 4.293 4.340 0.015 0.000 0.235 236 R C 2.080 178.403 176.300 0.038 0.000 1.131 236 R CA 1.013 57.146 56.100 0.054 0.000 0.960 236 R CB -0.507 29.826 30.300 0.055 0.000 0.856 236 R HN 0.411 nan 8.270 nan 0.000 0.436 237 F N 0.413 120.313 119.950 -0.084 0.000 2.069 237 F HA -0.108 4.428 4.527 0.015 0.000 0.298 237 F C 2.043 177.699 175.800 -0.239 0.000 1.113 237 F CA 2.117 59.994 58.000 -0.204 0.000 1.214 237 F CB -0.746 38.020 39.000 -0.390 0.000 0.978 237 F HN 0.107 nan 8.300 nan 0.000 0.474 238 G N -0.589 108.176 108.800 -0.059 0.000 2.422 238 G HA2 -0.218 3.752 3.960 0.015 0.000 0.218 238 G HA3 -0.218 3.752 3.960 0.015 0.000 0.218 238 G C 1.513 176.333 174.900 -0.133 0.000 1.146 238 G CA 0.579 45.624 45.100 -0.091 0.000 0.769 238 G HN 0.359 nan 8.290 nan 0.000 0.547 239 Q N -0.099 119.648 119.800 -0.089 0.000 2.119 239 Q HA 0.020 4.369 4.340 0.015 0.000 0.201 239 Q C 2.686 178.614 176.000 -0.119 0.000 0.972 239 Q CA 0.770 56.525 55.803 -0.081 0.000 0.847 239 Q CB -0.122 28.590 28.738 -0.043 0.000 0.903 239 Q HN 0.556 nan 8.270 nan 0.000 0.433 240 I N 0.402 120.867 120.570 -0.175 0.000 2.315 240 I HA -0.263 3.916 4.170 0.015 0.000 0.248 240 I C 2.551 178.532 176.117 -0.228 0.000 1.117 240 I CA 0.722 61.907 61.300 -0.192 0.000 1.404 240 I CB -0.163 37.706 38.000 -0.218 0.000 1.071 240 I HN 0.224 nan 8.210 nan 0.000 0.419 241 M N 0.743 120.147 119.600 -0.327 0.000 2.067 241 M HA -0.241 4.248 4.480 0.015 0.000 0.260 241 M C 2.374 178.587 176.300 -0.144 0.000 1.069 241 M CA 2.084 57.220 55.300 -0.272 0.000 1.117 241 M CB -0.122 32.276 32.600 -0.338 0.000 1.334 241 M HN 0.111 nan 8.290 nan 0.000 0.407 242 I N 0.269 120.764 120.570 -0.125 0.000 2.151 242 I HA -0.345 3.834 4.170 0.015 0.000 0.243 242 I C 2.657 178.741 176.117 -0.055 0.000 1.080 242 I CA 1.758 63.013 61.300 -0.074 0.000 1.339 242 I CB -0.711 37.250 38.000 -0.065 0.000 1.039 242 I HN 0.469 nan 8.210 nan 0.000 0.409 243 E N 0.947 121.108 120.200 -0.066 0.000 2.077 243 E HA -0.231 4.128 4.350 0.015 0.000 0.193 243 E C 1.866 178.440 176.600 -0.044 0.000 0.989 243 E CA 1.251 57.621 56.400 -0.049 0.000 0.800 243 E CB -0.103 29.565 29.700 -0.053 0.000 0.746 243 E HN 0.444 nan 8.360 nan 0.000 0.452 244 N N 0.675 119.339 118.700 -0.061 0.000 2.120 244 N HA -0.112 4.637 4.740 0.015 0.000 0.188 244 N C 2.042 177.540 175.510 -0.020 0.000 1.024 244 N CA 0.765 53.786 53.050 -0.047 0.000 0.852 244 N CB -0.286 38.159 38.487 -0.071 0.000 1.003 244 N HN 0.241 nan 8.380 nan 0.000 0.424 245 L N 0.314 121.530 121.223 -0.011 0.000 2.291 245 L HA 0.013 4.362 4.340 0.015 0.000 0.214 245 L C 2.117 179.002 176.870 0.026 0.000 1.120 245 L CA 0.554 55.410 54.840 0.026 0.000 0.799 245 L CB -0.133 41.959 42.059 0.054 0.000 0.925 245 L HN 0.063 nan 8.230 nan 0.000 0.446 246 R N -0.065 120.440 120.500 0.009 0.000 2.189 246 R HA -0.052 4.297 4.340 0.015 0.000 0.218 246 R C 2.294 178.595 176.300 0.002 0.000 1.074 246 R CA 0.643 56.747 56.100 0.007 0.000 0.991 246 R CB -0.086 30.213 30.300 -0.002 0.000 0.883 246 R HN 0.323 nan 8.270 nan 0.000 0.457 247 R N 0.127 120.625 120.500 -0.002 0.000 2.148 247 R HA -0.054 4.295 4.340 0.015 0.000 0.227 247 R C 1.836 178.136 176.300 0.000 0.000 1.103 247 R CA 0.835 56.933 56.100 -0.004 0.000 0.983 247 R CB -0.093 30.202 30.300 -0.008 0.000 0.874 247 R HN 0.038 nan 8.270 nan 0.000 0.451 248 R N 1.325 121.829 120.500 0.007 0.000 2.449 248 R HA -0.024 4.325 4.340 0.015 0.000 0.262 248 R C -0.403 175.903 176.300 0.010 0.000 1.006 248 R CA 0.084 56.190 56.100 0.011 0.000 1.104 248 R CB 0.212 30.525 30.300 0.023 0.000 1.206 248 R HN 0.082 nan 8.270 nan 0.000 0.538 249 Q N -1.077 118.727 119.800 0.007 0.000 2.457 249 Q HA -0.217 4.132 4.340 0.015 0.000 0.283 249 Q C -0.981 175.028 176.000 0.015 0.000 1.234 249 Q CA 1.150 56.956 55.803 0.004 0.000 0.877 249 Q CB -2.411 26.323 28.738 -0.008 0.000 1.250 249 Q HN 0.350 nan 8.270 nan 0.000 0.481 250 C N 0.917 120.239 119.300 0.037 0.000 2.534 250 C HA 0.522 4.991 4.460 0.015 0.000 0.309 250 C C -0.344 174.706 174.990 0.100 0.000 1.072 250 C CA -0.966 58.097 59.018 0.075 0.000 1.441 250 C CB 0.266 28.063 27.740 0.096 0.000 1.906 250 C HN 0.468 nan 8.230 nan 0.000 0.429 251 D N 3.407 123.863 120.400 0.093 0.000 2.256 251 D HA 0.378 5.027 4.640 0.015 0.000 0.250 251 D C -0.145 176.219 176.300 0.107 0.000 1.093 251 D CA -0.168 53.877 54.000 0.074 0.000 0.882 251 D CB 0.913 41.742 40.800 0.048 0.000 1.185 251 D HN 0.643 nan 8.370 nan 0.000 0.437 252 L N 4.170 125.418 121.223 0.042 0.000 2.375 252 L HA 0.305 4.655 4.340 0.015 0.000 0.276 252 L C 1.442 178.298 176.870 -0.024 0.000 1.162 252 L CA -0.570 54.255 54.840 -0.025 0.000 0.991 252 L CB 0.518 42.518 42.059 -0.099 0.000 1.315 252 L HN 0.593 nan 8.230 nan 0.000 0.431 253 A N 2.283 125.114 122.820 0.019 0.000 2.070 253 A HA -0.050 4.280 4.320 0.015 0.000 0.220 253 A C 1.674 179.253 177.584 -0.010 0.000 1.159 253 A CA 1.457 53.505 52.037 0.018 0.000 0.656 253 A CB -0.213 18.818 19.000 0.052 0.000 0.800 253 A HN 0.720 nan 8.150 nan 0.000 0.453 254 G N -0.395 108.382 108.800 -0.038 0.000 4.433 254 G HA2 0.372 4.342 3.960 0.015 0.000 0.304 254 G HA3 0.372 4.342 3.960 0.015 0.000 0.304 254 G C 0.817 175.671 174.900 -0.077 0.000 1.254 254 G CA 0.568 45.638 45.100 -0.050 0.000 0.999 254 G HN 0.571 nan 8.290 nan 0.000 0.576 255 V N -2.782 117.087 119.914 -0.076 0.000 2.667 255 V HA -0.033 4.096 4.120 0.015 0.000 0.252 255 V C 2.114 178.168 176.094 -0.067 0.000 1.065 255 V CA 1.171 63.420 62.300 -0.085 0.000 1.083 255 V CB -0.131 31.646 31.823 -0.077 0.000 0.692 255 V HN 0.241 nan 8.190 nan 0.000 0.468 256 E N 1.891 122.060 120.200 -0.051 0.000 2.267 256 E HA -0.160 4.199 4.350 0.015 0.000 0.197 256 E C 2.344 178.915 176.600 -0.048 0.000 0.998 256 E CA 1.978 58.353 56.400 -0.042 0.000 0.830 256 E CB -0.441 29.240 29.700 -0.031 0.000 0.751 256 E HN 0.924 nan 8.360 nan 0.000 0.491 257 T N -2.607 111.913 114.554 -0.057 0.000 3.100 257 T HA 0.004 4.363 4.350 0.015 0.000 0.253 257 T C 1.547 176.200 174.700 -0.079 0.000 1.118 257 T CA 0.023 62.085 62.100 -0.063 0.000 1.058 257 T CB -0.337 68.493 68.868 -0.063 0.000 0.953 257 T HN 0.013 nan 8.240 nan 0.000 0.515 258 C N 2.327 121.575 119.300 -0.087 0.000 2.365 258 C HA 0.428 4.897 4.460 0.015 0.000 0.386 258 C C 2.009 176.948 174.990 -0.084 0.000 1.357 258 C CA -0.972 57.983 59.018 -0.105 0.000 1.747 258 C CB -1.635 26.024 27.740 -0.135 0.000 2.487 258 C HN 0.544 nan 8.230 nan 0.000 0.585 259 K N 1.650 122.007 120.400 -0.071 0.000 2.098 259 K HA 0.004 4.333 4.320 0.015 0.000 0.203 259 K C 0.841 177.401 176.600 -0.067 0.000 1.051 259 K CA 1.260 57.512 56.287 -0.058 0.000 0.957 259 K CB 0.284 32.755 32.500 -0.048 0.000 0.738 259 K HN 0.661 nan 8.250 nan 0.000 0.447 260 S N -2.234 113.421 115.700 -0.076 0.000 2.615 260 S HA 0.182 4.661 4.470 0.015 0.000 0.268 260 S C 0.607 175.156 174.600 -0.084 0.000 1.146 260 S CA -0.916 57.235 58.200 -0.081 0.000 0.818 260 S CB 0.387 63.547 63.200 -0.066 0.000 1.111 260 S HN 0.050 nan 8.310 nan 0.000 0.465 261 L N 0.892 122.064 121.223 -0.084 0.000 2.127 261 L HA -0.080 4.270 4.340 0.015 0.000 0.211 261 L C 2.475 179.296 176.870 -0.083 0.000 1.089 261 L CA 1.392 56.181 54.840 -0.084 0.000 0.757 261 L CB -0.512 41.501 42.059 -0.076 0.000 0.899 261 L HN 0.701 nan 8.230 nan 0.000 0.434 262 E N -0.075 120.083 120.200 -0.071 0.000 2.072 262 E HA -0.161 4.198 4.350 0.015 0.000 0.191 262 E C 2.416 178.978 176.600 -0.065 0.000 0.985 262 E CA 1.609 57.970 56.400 -0.064 0.000 0.801 262 E CB -0.322 29.347 29.700 -0.051 0.000 0.750 262 E HN 0.531 nan 8.360 nan 0.000 0.452 263 S N 0.736 116.398 115.700 -0.063 0.000 2.402 263 S HA -0.112 4.367 4.470 0.015 0.000 0.229 263 S C 1.838 176.395 174.600 -0.072 0.000 1.021 263 S CA 0.643 58.806 58.200 -0.061 0.000 0.974 263 S CB -0.054 63.112 63.200 -0.057 0.000 0.800 263 S HN 0.085 nan 8.310 nan 0.000 0.484 264 Q N 1.420 121.169 119.800 -0.084 0.000 2.119 264 Q HA 0.055 4.404 4.340 0.015 0.000 0.201 264 Q C 2.116 178.050 176.000 -0.111 0.000 0.972 264 Q CA 1.191 56.935 55.803 -0.098 0.000 0.847 264 Q CB -0.265 28.412 28.738 -0.102 0.000 0.903 264 Q HN 0.675 nan 8.270 nan 0.000 0.433 265 K N 0.448 120.782 120.400 -0.111 0.000 2.103 265 K HA -0.150 4.179 4.320 0.015 0.000 0.204 265 K C 1.985 178.532 176.600 -0.088 0.000 1.052 265 K CA 0.954 57.168 56.287 -0.121 0.000 0.945 265 K CB 0.055 32.480 32.500 -0.126 0.000 0.722 265 K HN -0.001 nan 8.250 nan 0.000 0.443 266 E N 1.476 121.635 120.200 -0.069 0.000 2.150 266 E HA -0.161 4.198 4.350 0.015 0.000 0.193 266 E C 1.877 178.452 176.600 -0.041 0.000 0.985 266 E CA 1.135 57.508 56.400 -0.047 0.000 0.814 266 E CB 0.015 29.690 29.700 -0.041 0.000 0.752 266 E HN 0.127 nan 8.360 nan 0.000 0.466 267 R N -0.298 120.167 120.500 -0.059 0.000 2.096 267 R HA -0.091 4.258 4.340 0.015 0.000 0.235 267 R C 2.145 178.409 176.300 -0.060 0.000 1.127 267 R CA 1.415 57.478 56.100 -0.060 0.000 0.968 267 R CB -0.235 30.016 30.300 -0.081 0.000 0.861 267 R HN 0.260 nan 8.270 nan 0.000 0.440 268 L N 0.107 121.275 121.223 -0.092 0.000 2.095 268 L HA -0.095 4.254 4.340 0.015 0.000 0.204 268 L C 2.281 179.201 176.870 0.084 0.000 1.080 268 L CA 0.829 55.603 54.840 -0.110 0.000 0.759 268 L CB -0.237 41.675 42.059 -0.246 0.000 0.914 268 L HN 0.225 nan 8.230 nan 0.000 0.439 269 L N -1.137 120.116 121.223 0.050 0.000 2.072 269 L HA -0.115 4.234 4.340 0.015 0.000 0.205 269 L C 2.622 179.538 176.870 0.077 0.000 1.079 269 L CA 0.845 55.737 54.840 0.087 0.000 0.752 269 L CB -0.442 41.636 42.059 0.031 0.000 0.906 269 L HN 0.129 nan 8.230 nan 0.000 0.436 270 S N -0.116 115.610 115.700 0.043 0.000 2.419 270 S HA -0.069 4.410 4.470 0.015 0.000 0.233 270 S C 1.129 175.756 174.600 0.045 0.000 1.016 270 S CA 0.881 59.098 58.200 0.030 0.000 0.974 270 S CB -0.223 62.983 63.200 0.010 0.000 0.786 270 S HN 0.411 nan 8.310 nan 0.000 0.492 271 N N 0.638 119.393 118.700 0.091 0.000 2.453 271 N HA 0.283 5.033 4.740 0.015 0.000 0.270 271 N C 0.776 176.370 175.510 0.140 0.000 1.195 271 N CA 0.471 53.588 53.050 0.111 0.000 0.902 271 N CB 0.811 39.362 38.487 0.107 0.000 1.186 271 N HN 0.465 nan 8.380 nan 0.000 0.510 272 G N -0.206 108.622 108.800 0.046 0.000 2.163 272 G HA2 -0.204 3.765 3.960 0.015 0.000 0.213 272 G HA3 -0.204 3.765 3.960 0.015 0.000 0.213 272 G C -0.584 174.119 174.900 -0.327 0.000 0.991 272 G CA -0.569 44.432 45.100 -0.165 0.000 0.653 272 G HN 0.261 nan 8.290 nan 0.000 0.518 273 W N 0.184 121.471 121.300 -0.022 0.000 2.578 273 W HA 0.738 5.405 4.660 0.011 0.000 0.346 273 W C 1.104 177.617 176.519 -0.010 0.000 1.075 273 W CA -0.654 56.686 57.345 -0.007 0.000 1.233 273 W CB 1.004 30.456 29.460 -0.013 0.000 1.358 273 W HN 0.063 nan 8.180 nan 0.000 0.574 274 E N 0.079 120.410 120.200 0.218 0.000 2.166 274 E HA -0.004 4.355 4.350 0.015 0.000 0.192 274 E C 0.589 177.250 176.600 0.102 0.000 0.967 274 E CA 0.844 57.314 56.400 0.116 0.000 0.840 274 E CB 0.366 30.117 29.700 0.085 0.000 0.795 274 E HN 0.410 nan 8.360 nan 0.000 0.470 275 T N -1.532 113.098 114.554 0.127 0.000 2.907 275 T HA 0.792 5.152 4.350 0.015 0.000 0.292 275 T C -0.763 173.937 174.700 0.000 0.000 1.043 275 T CA -0.909 61.222 62.100 0.052 0.000 1.003 275 T CB 2.284 71.183 68.868 0.052 0.000 1.084 275 T HN 0.045 nan 8.240 nan 0.000 0.483 276 A N 1.290 124.044 122.820 -0.110 0.000 2.547 276 A HA 0.809 5.138 4.320 0.015 0.000 0.297 276 A C -0.636 176.714 177.584 -0.390 0.000 1.056 276 A CA -0.848 51.044 52.037 -0.242 0.000 0.688 276 A CB 1.683 20.579 19.000 -0.173 0.000 1.282 276 A HN 0.953 nan 8.150 nan 0.000 0.400 277 S N -0.387 114.885 115.700 -0.713 0.000 2.549 277 S HA 0.916 5.396 4.470 0.015 0.000 0.280 277 S C -0.569 173.566 174.600 -0.776 0.000 1.109 277 S CA -0.029 57.659 58.200 -0.854 0.000 0.905 277 S CB 1.924 64.277 63.200 -1.412 0.000 1.081 277 S HN 2.033 nan 8.310 nan 0.000 0.477 278 A N 1.408 123.969 122.820 -0.431 0.000 2.488 278 A HA 0.825 5.154 4.320 0.015 0.000 0.298 278 A C -0.965 176.572 177.584 -0.078 0.000 1.044 278 A CA -0.836 51.078 52.037 -0.205 0.000 0.693 278 A CB 1.157 20.069 19.000 -0.147 0.000 1.272 278 A HN 1.320 nan 8.150 nan 0.000 0.402 279 V N -0.123 119.793 119.914 0.003 0.000 2.789 279 V HA 0.777 4.906 4.120 0.015 0.000 0.311 279 V C -0.571 175.512 176.094 -0.019 0.000 1.073 279 V CA -0.809 61.490 62.300 -0.002 0.000 0.921 279 V CB 1.600 33.410 31.823 -0.023 0.000 1.009 279 V HN 1.062 nan 8.190 nan 0.000 0.426 280 D N 3.803 124.191 120.400 -0.020 0.000 2.362 280 D HA 0.181 4.830 4.640 0.015 0.000 0.242 280 D C 1.036 177.343 176.300 0.011 0.000 1.132 280 D CA -0.606 53.384 54.000 -0.017 0.000 0.907 280 D CB 0.848 41.624 40.800 -0.040 0.000 1.195 280 D HN 0.349 nan 8.370 nan 0.000 0.429 281 M N 1.243 120.869 119.600 0.044 0.000 2.195 281 M HA -0.115 4.374 4.480 0.015 0.000 0.260 281 M C 1.705 178.066 176.300 0.101 0.000 1.066 281 M CA 1.380 56.730 55.300 0.083 0.000 1.089 281 M CB -0.966 31.707 32.600 0.123 0.000 1.377 281 M HN 0.681 nan 8.290 nan 0.000 0.411 282 M N 0.033 119.675 119.600 0.069 0.000 2.156 282 M HA -0.117 4.372 4.480 0.015 0.000 0.264 282 M C 1.963 178.349 176.300 0.143 0.000 1.067 282 M CA 1.665 57.019 55.300 0.091 0.000 1.131 282 M CB -0.425 32.185 32.600 0.018 0.000 1.368 282 M HN 0.283 nan 8.290 nan 0.000 0.416 283 E N -0.260 119.994 120.200 0.091 0.000 2.097 283 E HA -0.260 4.099 4.350 0.015 0.000 0.196 283 E C 2.034 178.721 176.600 0.145 0.000 1.000 283 E CA 1.694 58.157 56.400 0.105 0.000 0.804 283 E CB -0.344 29.399 29.700 0.072 0.000 0.740 283 E HN 0.575 nan 8.360 nan 0.000 0.454 284 L N -0.202 121.074 121.223 0.088 0.000 2.046 284 L HA -0.201 4.149 4.340 0.015 0.000 0.208 284 L C 2.314 179.312 176.870 0.214 0.000 1.077 284 L CA 1.508 56.394 54.840 0.077 0.000 0.747 284 L CB -0.338 41.654 42.059 -0.112 0.000 0.896 284 L HN 0.279 nan 8.230 nan 0.000 0.432 285 Y N 0.814 121.173 120.300 0.098 0.000 2.128 285 Y HA -0.298 4.261 4.550 0.015 0.000 0.284 285 Y C 2.334 178.305 175.900 0.118 0.000 1.154 285 Y CA 2.147 60.318 58.100 0.118 0.000 1.149 285 Y CB -0.187 38.331 38.460 0.096 0.000 0.976 285 Y HN 0.318 nan 8.280 nan 0.000 0.505 286 N N 0.021 118.863 118.700 0.237 0.000 2.512 286 N HA -0.075 4.674 4.740 0.015 0.000 0.183 286 N C 0.958 176.527 175.510 0.098 0.000 1.073 286 N CA 0.673 53.808 53.050 0.141 0.000 0.911 286 N CB -0.086 38.498 38.487 0.162 0.000 0.964 286 N HN 0.368 nan 8.380 nan 0.000 0.447 287 R N 0.390 120.978 120.500 0.147 0.000 2.359 287 R HA 0.254 4.603 4.340 0.015 0.000 0.231 287 R C 0.421 176.798 176.300 0.127 0.000 0.913 287 R CA -0.251 55.946 56.100 0.162 0.000 1.075 287 R CB -0.133 30.346 30.300 0.299 0.000 1.087 287 R HN 0.198 nan 8.270 nan 0.000 0.515 288 L N 2.445 123.706 121.223 0.064 0.000 2.452 288 L HA 0.166 4.516 4.340 0.015 0.000 0.267 288 L C -1.793 175.076 176.870 -0.000 0.000 1.188 288 L CA -1.688 53.168 54.840 0.026 0.000 0.821 288 L CB 0.053 42.058 42.059 -0.091 0.000 1.102 288 L HN -0.212 nan 8.230 nan 0.000 0.470 289 P HA 0.110 nan 4.420 nan 0.000 0.267 289 P C 0.128 177.415 177.300 -0.022 0.000 1.205 289 P CA -0.160 62.943 63.100 0.006 0.000 0.765 289 P CB 0.555 32.272 31.700 0.029 0.000 0.828 290 R N 2.730 123.218 120.500 -0.019 0.000 2.117 290 R HA -0.202 4.148 4.340 0.015 0.000 0.243 290 R C 1.940 178.221 176.300 -0.032 0.000 1.143 290 R CA 1.908 57.991 56.100 -0.028 0.000 0.968 290 R CB -0.798 29.494 30.300 -0.014 0.000 0.863 290 R HN 0.546 nan 8.270 nan 0.000 0.444 291 A N 1.072 123.879 122.820 -0.021 0.000 1.933 291 A HA -0.170 4.159 4.320 0.015 0.000 0.218 291 A C 1.928 179.490 177.584 -0.037 0.000 1.175 291 A CA 1.246 53.269 52.037 -0.022 0.000 0.628 291 A CB -0.189 18.806 19.000 -0.008 0.000 0.814 291 A HN 0.170 nan 8.150 nan 0.000 0.444 292 E N -0.082 120.095 120.200 -0.039 0.000 2.046 292 E HA -0.098 4.262 4.350 0.015 0.000 0.190 292 E C 2.294 178.818 176.600 -0.127 0.000 0.982 292 E CA 1.323 57.686 56.400 -0.062 0.000 0.800 292 E CB -0.664 29.012 29.700 -0.041 0.000 0.756 292 E HN 0.382 nan 8.360 nan 0.000 0.449 293 V N 1.179 121.015 119.914 -0.129 0.000 2.282 293 V HA -0.282 3.848 4.120 0.015 0.000 0.249 293 V C 2.560 178.589 176.094 -0.109 0.000 1.057 293 V CA 2.132 64.337 62.300 -0.159 0.000 1.032 293 V CB -0.819 30.912 31.823 -0.152 0.000 0.645 293 V HN 0.211 nan 8.190 nan 0.000 0.447 294 S N -0.927 114.727 115.700 -0.076 0.000 2.368 294 S HA -0.243 4.236 4.470 0.015 0.000 0.225 294 S C 2.223 176.778 174.600 -0.073 0.000 1.030 294 S CA 1.911 60.079 58.200 -0.054 0.000 0.999 294 S CB -0.328 62.849 63.200 -0.037 0.000 0.844 294 S HN 0.565 nan 8.310 nan 0.000 0.459 295 R N 0.194 120.634 120.500 -0.099 0.000 2.070 295 R HA -0.052 4.297 4.340 0.015 0.000 0.233 295 R C 2.212 178.395 176.300 -0.196 0.000 1.137 295 R CA 1.854 57.878 56.100 -0.127 0.000 0.945 295 R CB -0.486 29.743 30.300 -0.118 0.000 0.845 295 R HN 0.447 nan 8.270 nan 0.000 0.430 296 I N 1.117 121.530 120.570 -0.261 0.000 2.142 296 I HA -0.254 3.925 4.170 0.015 0.000 0.240 296 I C 2.024 178.033 176.117 -0.179 0.000 1.078 296 I CA 1.629 62.725 61.300 -0.341 0.000 1.343 296 I CB -0.244 37.533 38.000 -0.372 0.000 1.046 296 I HN 0.259 nan 8.210 nan 0.000 0.405 297 E N 0.180 120.336 120.200 -0.073 0.000 2.409 297 E HA -0.136 4.223 4.350 0.015 0.000 0.198 297 E C 1.809 178.417 176.600 0.014 0.000 1.024 297 E CA 1.190 57.598 56.400 0.013 0.000 0.861 297 E CB -0.072 29.653 29.700 0.041 0.000 0.788 297 E HN 0.556 nan 8.360 nan 0.000 0.521 298 S N -0.521 115.154 115.700 -0.041 0.000 2.556 298 S HA 0.151 4.630 4.470 0.015 0.000 0.216 298 S C 1.681 176.244 174.600 -0.062 0.000 0.970 298 S CA -0.271 57.913 58.200 -0.028 0.000 0.912 298 S CB 0.113 63.289 63.200 -0.039 0.000 0.790 298 S HN 0.121 nan 8.310 nan 0.000 0.504 299 L N 0.474 121.619 121.223 -0.130 0.000 2.102 299 L HA 0.321 4.670 4.340 0.015 0.000 0.202 299 L C 0.890 177.728 176.870 -0.053 0.000 1.076 299 L CA 0.946 55.673 54.840 -0.188 0.000 0.761 299 L CB -0.036 41.724 42.059 -0.499 0.000 0.921 299 L HN 0.337 nan 8.230 nan 0.000 0.444 300 E N -1.313 118.909 120.200 0.037 0.000 2.367 300 E HA 0.259 4.618 4.350 0.015 0.000 0.273 300 E C -1.665 175.057 176.600 0.202 0.000 0.903 300 E CA -0.716 55.775 56.400 0.152 0.000 0.764 300 E CB 2.771 32.609 29.700 0.230 0.000 1.252 300 E HN -0.119 nan 8.360 nan 0.000 0.446 301 F N 3.133 123.120 119.950 0.062 0.000 2.385 301 F HA 0.384 4.920 4.527 0.015 0.000 0.360 301 F C -1.161 174.678 175.800 0.065 0.000 1.122 301 F CA -0.932 57.100 58.000 0.053 0.000 1.090 301 F CB 0.499 39.522 39.000 0.038 0.000 1.150 301 F HN 0.230 nan 8.300 nan 0.000 0.472 302 L N 8.034 128.951 121.223 -0.511 0.000 2.295 302 L HA 0.296 4.645 4.340 0.015 0.000 0.281 302 L C 0.671 177.141 176.870 -0.667 0.000 1.018 302 L CA -0.239 54.338 54.840 -0.437 0.000 0.841 302 L CB 0.606 42.566 42.059 -0.165 0.000 1.218 302 L HN 0.735 nan 8.230 nan 0.000 0.424 303 D N 2.502 122.508 120.400 -0.657 0.000 2.317 303 D HA -0.103 4.546 4.640 0.015 0.000 0.211 303 D C -0.395 175.795 176.300 -0.185 0.000 0.966 303 D CA 0.616 54.352 54.000 -0.440 0.000 0.876 303 D CB 0.351 41.057 40.800 -0.156 0.000 0.927 303 D HN 0.649 nan 8.370 nan 0.000 0.519 304 E N 0.337 120.450 120.200 -0.145 0.000 2.546 304 E HA 0.176 4.535 4.350 0.015 0.000 0.227 304 E C 0.836 177.389 176.600 -0.077 0.000 1.009 304 E CA -0.401 55.953 56.400 -0.077 0.000 0.813 304 E CB 1.150 30.825 29.700 -0.041 0.000 1.269 304 E HN 0.016 nan 8.360 nan 0.000 0.432 305 M N 1.258 120.811 119.600 -0.079 0.000 2.358 305 M HA -0.147 4.342 4.480 0.015 0.000 0.264 305 M C 1.897 178.156 176.300 -0.068 0.000 1.064 305 M CA 1.315 56.569 55.300 -0.076 0.000 1.093 305 M CB -0.465 32.103 32.600 -0.054 0.000 1.401 305 M HN 0.429 nan 8.290 nan 0.000 0.440 306 E N 0.332 120.502 120.200 -0.049 0.000 2.265 306 E HA -0.173 4.186 4.350 0.015 0.000 0.196 306 E C 1.936 178.504 176.600 -0.052 0.000 0.996 306 E CA 1.042 57.415 56.400 -0.045 0.000 0.832 306 E CB -0.809 28.875 29.700 -0.027 0.000 0.756 306 E HN 0.484 nan 8.360 nan 0.000 0.491 307 L N 0.001 121.198 121.223 -0.044 0.000 2.044 307 L HA -0.122 4.228 4.340 0.015 0.000 0.205 307 L C 2.684 179.524 176.870 -0.050 0.000 1.075 307 L CA 0.637 55.461 54.840 -0.028 0.000 0.747 307 L CB -0.495 41.560 42.059 -0.006 0.000 0.903 307 L HN 0.141 nan 8.230 nan 0.000 0.435 308 L N 0.707 121.882 121.223 -0.080 0.000 1.976 308 L HA -0.242 4.108 4.340 0.015 0.000 0.209 308 L C 2.496 179.285 176.870 -0.135 0.000 1.071 308 L CA 2.037 56.802 54.840 -0.124 0.000 0.746 308 L CB -0.639 41.298 42.059 -0.202 0.000 0.890 308 L HN 0.239 nan 8.230 nan 0.000 0.432 309 E N -0.586 119.537 120.200 -0.129 0.000 2.086 309 E HA -0.354 4.005 4.350 0.015 0.000 0.205 309 E C 2.287 178.817 176.600 -0.118 0.000 1.027 309 E CA 2.311 58.645 56.400 -0.109 0.000 0.830 309 E CB -0.446 29.206 29.700 -0.080 0.000 0.751 309 E HN 0.657 nan 8.360 nan 0.000 0.456 310 Q N -0.407 119.304 119.800 -0.148 0.000 2.084 310 Q HA -0.164 4.185 4.340 0.015 0.000 0.202 310 Q C 2.389 178.164 176.000 -0.375 0.000 0.978 310 Q CA 1.556 57.197 55.803 -0.270 0.000 0.844 310 Q CB -0.130 28.417 28.738 -0.318 0.000 0.898 310 Q HN 0.426 nan 8.270 nan 0.000 0.426 311 L N -0.124 120.966 121.223 -0.222 0.000 2.027 311 L HA -0.204 4.145 4.340 0.015 0.000 0.206 311 L C 2.545 179.484 176.870 0.114 0.000 1.074 311 L CA 0.932 55.764 54.840 -0.014 0.000 0.745 311 L CB -0.237 41.870 42.059 0.081 0.000 0.898 311 L HN 0.369 nan 8.230 nan 0.000 0.433 312 M N -1.041 118.567 119.600 0.014 0.000 2.229 312 M HA -0.124 4.366 4.480 0.015 0.000 0.264 312 M C 2.105 178.436 176.300 0.051 0.000 1.063 312 M CA 1.312 56.634 55.300 0.036 0.000 1.114 312 M CB -1.025 31.549 32.600 -0.044 0.000 1.387 312 M HN 0.178 nan 8.290 nan 0.000 0.420 313 R N -0.394 120.090 120.500 -0.026 0.000 2.285 313 R HA -0.089 4.260 4.340 0.015 0.000 0.213 313 R C 0.660 176.828 176.300 -0.220 0.000 1.068 313 R CA 0.892 56.918 56.100 -0.124 0.000 1.004 313 R CB -0.717 29.464 30.300 -0.197 0.000 0.873 313 R HN 0.552 nan 8.270 nan 0.000 0.467 314 H N -1.871 117.183 119.070 -0.027 0.000 2.542 314 H HA 0.226 4.791 4.556 0.015 0.000 0.283 314 H C -0.736 174.486 175.328 -0.177 0.000 1.059 314 H CA 0.007 56.024 56.048 -0.052 0.000 1.162 314 H CB 0.264 30.047 29.762 0.034 0.000 1.539 314 H HN -0.013 nan 8.280 nan 0.000 0.543 315 Y N -0.548 119.723 120.300 -0.049 0.000 2.605 315 Y HA 0.467 5.025 4.550 0.013 0.000 0.343 315 Y C -0.190 175.597 175.900 -0.189 0.000 1.036 315 Y CA -1.482 56.513 58.100 -0.176 0.000 1.065 315 Y CB 1.538 39.866 38.460 -0.220 0.000 1.288 315 Y HN 0.144 nan 8.280 nan 0.000 0.481 316 C N 0.692 119.917 119.300 -0.125 0.000 3.173 316 C HA 0.842 5.312 4.460 0.015 0.000 0.310 316 C C -1.708 173.254 174.990 -0.046 0.000 1.306 316 C CA -1.174 57.799 59.018 -0.076 0.000 1.426 316 C CB 0.991 28.680 27.740 -0.085 0.000 1.800 316 C HN 0.815 nan 8.230 nan 0.000 0.470 317 L N 2.388 123.654 121.223 0.071 0.000 2.319 317 L HA 0.759 5.108 4.340 0.015 0.000 0.281 317 L C -0.319 176.692 176.870 0.234 0.000 1.005 317 L CA 0.146 55.096 54.840 0.183 0.000 0.828 317 L CB 0.661 42.819 42.059 0.166 0.000 1.227 317 L HN 1.070 nan 8.230 nan 0.000 0.415 318 C N 3.525 122.958 119.300 0.222 0.000 2.493 318 C HA 0.846 5.315 4.460 0.015 0.000 0.326 318 C C -1.009 174.185 174.990 0.339 0.000 1.200 318 C CA -0.968 58.145 59.018 0.160 0.000 1.739 318 C CB 0.531 28.265 27.740 -0.010 0.000 2.300 318 C HN 0.963 nan 8.230 nan 0.000 0.500 319 W N 0.555 121.840 121.300 -0.025 0.000 3.274 319 W HA 0.760 5.428 4.660 0.013 0.000 0.327 319 W C -0.794 175.688 176.519 -0.061 0.000 1.172 319 W CA -0.789 56.534 57.345 -0.037 0.000 1.217 319 W CB 0.751 30.210 29.460 -0.002 0.000 1.376 319 W HN 0.917 nan 8.180 nan 0.000 0.507 320 A N 2.573 125.361 122.820 -0.053 0.000 2.380 320 A HA 0.961 5.290 4.320 0.015 0.000 0.315 320 A C -0.301 177.348 177.584 0.110 0.000 1.101 320 A CA -0.369 51.596 52.037 -0.120 0.000 0.771 320 A CB 1.670 20.415 19.000 -0.426 0.000 1.287 320 A HN 1.057 nan 8.150 nan 0.000 0.436 321 T N -1.238 113.522 114.554 0.343 0.000 2.887 321 T HA 0.816 5.175 4.350 0.015 0.000 0.292 321 T C -0.834 174.185 174.700 0.532 0.000 1.087 321 T CA -0.756 61.643 62.100 0.499 0.000 1.009 321 T CB 1.743 70.814 68.868 0.338 0.000 1.203 321 T HN 1.224 nan 8.240 nan 0.000 0.518 322 K N -0.664 119.960 120.400 0.373 0.000 2.557 322 K HA 0.597 4.926 4.320 0.015 0.000 0.261 322 K C 0.480 177.133 176.600 0.089 0.000 0.932 322 K CA -0.450 55.924 56.287 0.144 0.000 0.829 322 K CB 1.116 33.579 32.500 -0.062 0.000 1.358 322 K HN 1.546 nan 8.250 nan 0.000 0.430 323 G N 1.228 110.061 108.800 0.055 0.000 2.168 323 G HA2 -0.243 3.726 3.960 0.015 0.000 0.257 323 G HA3 -0.243 3.726 3.960 0.015 0.000 0.257 323 G C 0.480 175.418 174.900 0.063 0.000 0.997 323 G CA 0.170 45.295 45.100 0.042 0.000 0.708 323 G HN 1.098 nan 8.290 nan 0.000 0.520 324 G N -0.538 108.314 108.800 0.088 0.000 3.782 324 G HA2 0.414 4.383 3.960 0.015 0.000 0.288 324 G HA3 0.414 4.383 3.960 0.015 0.000 0.288 324 G C 0.929 175.867 174.900 0.063 0.000 1.300 324 G CA 0.560 45.712 45.100 0.087 0.000 1.261 324 G HN 0.318 nan 8.290 nan 0.000 0.591 325 N N 1.674 120.401 118.700 0.046 0.000 2.124 325 N HA -0.088 4.661 4.740 0.015 0.000 0.188 325 N C 2.353 177.878 175.510 0.025 0.000 1.045 325 N CA 1.430 54.501 53.050 0.035 0.000 0.846 325 N CB -0.224 38.280 38.487 0.027 0.000 1.020 325 N HN 0.653 nan 8.380 nan 0.000 0.432 326 E N 0.658 120.870 120.200 0.020 0.000 2.130 326 E HA -0.188 4.171 4.350 0.015 0.000 0.196 326 E C 1.642 178.246 176.600 0.006 0.000 0.998 326 E CA 1.138 57.545 56.400 0.012 0.000 0.806 326 E CB -0.535 29.172 29.700 0.011 0.000 0.738 326 E HN 0.342 nan 8.360 nan 0.000 0.459 327 L N -0.055 121.170 121.223 0.004 0.000 2.307 327 L HA 0.181 4.530 4.340 0.015 0.000 0.211 327 L C 1.401 178.268 176.870 -0.006 0.000 1.099 327 L CA 0.396 55.227 54.840 -0.015 0.000 0.816 327 L CB -0.278 41.758 42.059 -0.039 0.000 0.952 327 L HN 0.417 nan 8.230 nan 0.000 0.455 328 G N 0.831 109.642 108.800 0.018 0.000 2.289 328 G HA2 -0.243 3.727 3.960 0.015 0.000 0.280 328 G HA3 -0.243 3.727 3.960 0.015 0.000 0.280 328 G C 0.486 175.416 174.900 0.051 0.000 1.089 328 G CA 0.065 45.184 45.100 0.032 0.000 0.939 328 G HN 0.290 nan 8.290 nan 0.000 0.499 329 L N -0.682 120.587 121.223 0.077 0.000 2.554 329 L HA 0.078 4.428 4.340 0.015 0.000 0.226 329 L C 2.492 179.463 176.870 0.170 0.000 1.137 329 L CA 0.664 55.582 54.840 0.129 0.000 0.863 329 L CB -0.319 41.845 42.059 0.174 0.000 0.985 329 L HN 0.181 nan 8.230 nan 0.000 0.451 330 K N 0.317 120.798 120.400 0.134 0.000 2.362 330 K HA -0.066 4.263 4.320 0.015 0.000 0.200 330 K C 1.164 177.852 176.600 0.145 0.000 1.046 330 K CA 0.795 57.163 56.287 0.134 0.000 0.952 330 K CB 0.038 32.593 32.500 0.092 0.000 0.753 330 K HN 0.359 nan 8.250 nan 0.000 0.466 331 E N 0.612 120.888 120.200 0.127 0.000 2.474 331 E HA 0.144 4.503 4.350 0.015 0.000 0.195 331 E C 0.572 177.249 176.600 0.128 0.000 1.039 331 E CA -0.136 56.330 56.400 0.109 0.000 0.881 331 E CB 0.200 29.939 29.700 0.065 0.000 0.970 331 E HN 0.278 nan 8.360 nan 0.000 0.486 332 I N 1.691 122.368 120.570 0.178 0.000 2.556 332 I HA 0.013 4.192 4.170 0.015 0.000 0.284 332 I C 0.296 176.512 176.117 0.166 0.000 1.114 332 I CA 0.720 62.098 61.300 0.130 0.000 1.418 332 I CB 0.746 38.819 38.000 0.122 0.000 1.394 332 I HN -0.228 nan 8.210 nan 0.000 0.552 333 T N 4.711 119.246 114.554 -0.032 0.000 2.916 333 T HA 0.344 4.704 4.350 0.015 0.000 0.305 333 T C -0.511 174.006 174.700 -0.305 0.000 1.119 333 T CA -0.568 61.468 62.100 -0.106 0.000 1.008 333 T CB 1.232 70.087 68.868 -0.021 0.000 1.129 333 T HN 0.391 nan 8.240 nan 0.000 0.480 334 Y N 0.000 120.036 120.300 -0.440 0.000 2.660 334 Y HA 0.000 4.559 4.550 0.016 0.000 0.201 334 Y CA 0.000 57.891 58.100 -0.348 0.000 1.940 334 Y CB 0.000 38.267 38.460 -0.322 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758