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 3oia_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.497 175.510 -0.021 0.000 1.280 10 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 10 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 11 L N 1.095 122.308 121.223 -0.016 0.000 2.298 11 L HA 0.858 5.205 4.340 0.011 0.000 0.284 11 L C 0.582 177.456 176.870 0.007 0.000 1.013 11 L CA -1.162 53.670 54.840 -0.013 0.000 0.824 11 L CB 1.580 43.629 42.059 -0.017 0.000 1.221 11 L HN 0.864 nan 8.230 nan 0.000 0.418 12 A N 5.036 127.869 122.820 0.021 0.000 2.531 12 A HA 0.374 4.701 4.320 0.011 0.000 0.236 12 A C -2.199 175.423 177.584 0.063 0.000 1.062 12 A CA -0.786 51.281 52.037 0.050 0.000 0.760 12 A CB -0.583 18.465 19.000 0.080 0.000 0.995 12 A HN 0.472 nan 8.150 nan 0.000 0.501 13 P HA 0.095 nan 4.420 nan 0.000 0.261 13 P C -0.288 177.022 177.300 0.017 0.000 1.183 13 P CA -0.127 62.985 63.100 0.021 0.000 0.761 13 P CB 0.210 31.917 31.700 0.012 0.000 0.785 14 L N 7.546 128.751 121.223 -0.030 0.000 2.534 14 L HA 0.168 4.514 4.340 0.011 0.000 0.271 14 L C -2.047 174.685 176.870 -0.230 0.000 1.178 14 L CA -1.212 53.542 54.840 -0.143 0.000 0.907 14 L CB -0.695 41.265 42.059 -0.164 0.000 1.164 14 L HN 0.317 nan 8.230 nan 0.000 0.482 15 P HA 0.158 nan 4.420 nan 0.000 0.268 15 P C -2.144 174.970 177.300 -0.310 0.000 1.205 15 P CA -1.025 61.890 63.100 -0.308 0.000 0.771 15 P CB 0.151 31.606 31.700 -0.409 0.000 0.858 16 P HA -0.212 nan 4.420 nan 0.000 0.217 16 P C 1.166 178.424 177.300 -0.070 0.000 1.148 16 P CA 1.510 64.567 63.100 -0.073 0.000 0.828 16 P CB -0.425 31.276 31.700 0.001 0.000 0.783 17 H N -2.123 116.873 119.070 -0.123 0.000 2.548 17 H HA 0.113 4.676 4.556 0.011 0.000 0.268 17 H C 0.032 175.312 175.328 -0.080 0.000 0.975 17 H CA 0.245 56.250 56.048 -0.070 0.000 1.195 17 H CB -0.678 29.071 29.762 -0.022 0.000 1.397 17 H HN -0.077 nan 8.280 nan 0.000 0.572 18 V N 5.580 125.090 119.914 -0.673 0.000 2.385 18 V HA 0.202 4.329 4.120 0.011 0.000 0.269 18 V C -1.924 173.975 176.094 -0.326 0.000 1.043 18 V CA -1.558 60.386 62.300 -0.594 0.000 0.906 18 V CB 1.352 32.459 31.823 -1.194 0.000 0.995 18 V HN 0.255 nan 8.190 nan 0.000 0.467 19 P HA 0.209 nan 4.420 nan 0.000 0.275 19 P C 0.561 177.749 177.300 -0.187 0.000 1.228 19 P CA -0.260 62.754 63.100 -0.144 0.000 0.786 19 P CB 1.511 33.139 31.700 -0.119 0.000 0.927 20 E N 1.540 121.689 120.200 -0.085 0.000 2.114 20 E HA -0.257 4.099 4.350 0.011 0.000 0.199 20 E C 1.797 178.367 176.600 -0.049 0.000 1.008 20 E CA 1.637 57.999 56.400 -0.063 0.000 0.810 20 E CB -0.729 28.964 29.700 -0.011 0.000 0.739 20 E HN 0.587 nan 8.360 nan 0.000 0.456 21 H N -0.686 118.395 119.070 0.018 0.000 2.545 21 H HA -0.040 4.522 4.556 0.011 0.000 0.282 21 H C 1.476 176.908 175.328 0.174 0.000 1.020 21 H CA 0.888 56.972 56.048 0.059 0.000 1.243 21 H CB -0.214 29.590 29.762 0.070 0.000 1.377 21 H HN 0.243 nan 8.280 nan 0.000 0.581 22 L N 1.354 122.497 121.223 -0.133 0.000 2.640 22 L HA 0.187 4.534 4.340 0.011 0.000 0.230 22 L C 0.159 177.230 176.870 0.335 0.000 1.123 22 L CA -0.244 54.696 54.840 0.167 0.000 0.900 22 L CB 0.785 42.912 42.059 0.112 0.000 1.146 22 L HN -0.017 nan 8.230 nan 0.000 0.484 23 V N 0.847 120.806 119.914 0.076 0.000 2.455 23 V HA 0.169 4.295 4.120 0.011 0.000 0.273 23 V C -0.548 175.408 176.094 -0.230 0.000 1.045 23 V CA 0.231 62.547 62.300 0.026 0.000 0.976 23 V CB 0.510 32.300 31.823 -0.055 0.000 0.993 23 V HN 0.035 nan 8.190 nan 0.000 0.475 24 F N 2.416 122.380 119.950 0.022 0.000 2.671 24 F HA 0.369 4.903 4.527 0.012 0.000 0.332 24 F C 0.284 176.072 175.800 -0.020 0.000 1.189 24 F CA -0.812 57.193 58.000 0.008 0.000 0.988 24 F CB 1.713 40.720 39.000 0.011 0.000 1.258 24 F HN 0.404 nan 8.300 nan 0.000 0.471 25 D N 4.068 124.507 120.400 0.065 0.000 2.801 25 D HA 0.003 4.649 4.640 0.011 0.000 0.232 25 D C -0.168 176.139 176.300 0.011 0.000 1.128 25 D CA 0.149 54.143 54.000 -0.010 0.000 1.003 25 D CB -0.189 40.583 40.800 -0.046 0.000 1.110 25 D HN 0.199 nan 8.370 nan 0.000 0.477 26 F N 1.806 121.681 119.950 -0.125 0.000 2.495 26 F HA 0.067 4.601 4.527 0.011 0.000 0.365 26 F C 0.600 176.272 175.800 -0.213 0.000 1.090 26 F CA -0.430 57.461 58.000 -0.181 0.000 1.235 26 F CB 0.728 39.594 39.000 -0.224 0.000 1.119 26 F HN -0.113 nan 8.300 nan 0.000 0.562 27 D N 7.224 127.124 120.400 -0.832 0.000 2.454 27 D HA 0.102 4.748 4.640 0.011 0.000 0.225 27 D C 0.887 176.656 176.300 -0.885 0.000 1.081 27 D CA -0.453 53.193 54.000 -0.590 0.000 0.864 27 D CB 0.832 41.425 40.800 -0.346 0.000 1.040 27 D HN 0.720 nan 8.370 nan 0.000 0.517 28 M N 1.932 121.175 119.600 -0.595 0.000 2.460 28 M HA -0.081 4.406 4.480 0.011 0.000 0.263 28 M C 0.187 176.250 176.300 -0.395 0.000 1.071 28 M CA 1.185 56.144 55.300 -0.567 0.000 1.096 28 M CB -0.154 32.303 32.600 -0.238 0.000 1.408 28 M HN 0.181 nan 8.290 nan 0.000 0.463 29 Y N 0.322 120.554 120.300 -0.113 0.000 2.478 29 Y HA 0.264 4.821 4.550 0.011 0.000 0.261 29 Y C 0.422 176.287 175.900 -0.059 0.000 1.127 29 Y CA -0.007 58.074 58.100 -0.031 0.000 1.288 29 Y CB 0.378 38.822 38.460 -0.027 0.000 1.084 29 Y HN 0.439 nan 8.280 nan 0.000 0.530 30 N N 0.182 118.851 118.700 -0.051 0.000 2.732 30 N HA 0.140 4.886 4.740 0.011 0.000 0.230 30 N C -3.257 172.128 175.510 -0.209 0.000 1.487 30 N CA -1.462 51.546 53.050 -0.071 0.000 0.765 30 N CB 0.749 39.218 38.487 -0.029 0.000 1.384 30 N HN -0.198 nan 8.380 nan 0.000 0.530 31 P HA 0.148 nan 4.420 nan 0.000 0.272 31 P C 0.640 177.829 177.300 -0.184 0.000 1.223 31 P CA -0.128 62.689 63.100 -0.472 0.000 0.784 31 P CB 1.264 32.640 31.700 -0.540 0.000 0.923 32 S N 1.280 116.893 115.700 -0.145 0.000 2.365 32 S HA -0.179 4.297 4.470 0.011 0.000 0.225 32 S C 1.357 175.958 174.600 0.000 0.000 1.039 32 S CA 1.744 59.915 58.200 -0.048 0.000 1.033 32 S CB -0.707 62.484 63.200 -0.014 0.000 0.887 32 S HN 0.573 nan 8.310 nan 0.000 0.447 33 N N 0.880 119.601 118.700 0.035 0.000 2.322 33 N HA 0.222 4.969 4.740 0.011 0.000 0.216 33 N C 0.911 176.466 175.510 0.076 0.000 1.144 33 N CA -0.126 52.959 53.050 0.059 0.000 0.830 33 N CB -0.012 38.522 38.487 0.077 0.000 1.034 33 N HN 0.147 nan 8.380 nan 0.000 0.484 34 L N 0.733 121.999 121.223 0.071 0.000 1.990 34 L HA -0.232 4.114 4.340 0.011 0.000 0.213 34 L C 2.184 179.104 176.870 0.084 0.000 1.072 34 L CA 1.913 56.819 54.840 0.110 0.000 0.755 34 L CB -1.199 40.918 42.059 0.097 0.000 0.889 34 L HN 0.322 nan 8.230 nan 0.000 0.432 35 S N -0.761 114.966 115.700 0.044 0.000 2.440 35 S HA -0.183 4.293 4.470 0.011 0.000 0.240 35 S C 1.825 176.418 174.600 -0.012 0.000 1.014 35 S CA 0.952 59.158 58.200 0.010 0.000 0.980 35 S CB -0.980 62.226 63.200 0.010 0.000 0.775 35 S HN 0.528 nan 8.310 nan 0.000 0.499 36 A N 0.877 123.708 122.820 0.018 0.000 2.251 36 A HA 0.598 4.925 4.320 0.011 0.000 0.209 36 A C 1.082 178.689 177.584 0.038 0.000 1.187 36 A CA 0.238 52.288 52.037 0.023 0.000 0.823 36 A CB -0.693 18.332 19.000 0.041 0.000 0.846 36 A HN 1.623 nan 8.150 nan 0.000 0.486 37 G N -2.074 106.753 108.800 0.044 0.000 2.931 37 G HA2 0.125 4.091 3.960 0.011 0.000 0.675 37 G HA3 0.125 4.091 3.960 0.011 0.000 0.675 37 G C 0.304 175.398 174.900 0.324 0.000 1.339 37 G CA -0.174 45.019 45.100 0.155 0.000 0.866 37 G HN 0.786 nan 8.290 nan 0.000 0.616 38 V N 1.980 122.244 119.914 0.584 0.000 2.307 38 V HA -0.135 3.991 4.120 0.011 0.000 0.245 38 V C 2.679 178.977 176.094 0.340 0.000 1.045 38 V CA 3.270 65.838 62.300 0.447 0.000 1.024 38 V CB -0.288 31.793 31.823 0.429 0.000 0.651 38 V HN 0.816 nan 8.190 nan 0.000 0.449 39 Q N 0.088 119.968 119.800 0.132 0.000 2.096 39 Q HA -0.244 4.103 4.340 0.011 0.000 0.204 39 Q C 2.068 178.144 176.000 0.127 0.000 0.982 39 Q CA 2.370 58.189 55.803 0.027 0.000 0.850 39 Q CB -0.323 28.332 28.738 -0.139 0.000 0.901 39 Q HN 0.719 nan 8.270 nan 0.000 0.422 40 E N 0.117 120.401 120.200 0.139 0.000 2.077 40 E HA -0.154 4.202 4.350 0.011 0.000 0.193 40 E C 1.844 178.546 176.600 0.169 0.000 0.989 40 E CA 1.252 57.725 56.400 0.122 0.000 0.800 40 E CB -0.350 29.413 29.700 0.105 0.000 0.746 40 E HN 0.418 nan 8.360 nan 0.000 0.452 41 A N -0.071 122.895 122.820 0.243 0.000 1.933 41 A HA -0.168 4.158 4.320 0.011 0.000 0.218 41 A C 1.715 179.503 177.584 0.339 0.000 1.175 41 A CA 1.303 53.497 52.037 0.262 0.000 0.628 41 A CB -0.895 18.263 19.000 0.263 0.000 0.814 41 A HN 0.359 nan 8.150 nan 0.000 0.444 42 W N -0.453 120.950 121.300 0.172 0.000 2.436 42 W HA 0.177 4.844 4.660 0.012 0.000 0.284 42 W C 2.600 179.056 176.519 -0.104 0.000 1.225 42 W CA 0.865 58.245 57.345 0.058 0.000 1.271 42 W CB -0.358 29.118 29.460 0.027 0.000 1.114 42 W HN 0.343 nan 8.180 nan 0.000 0.559 43 A N 0.541 123.462 122.820 0.168 0.000 2.178 43 A HA -0.119 4.208 4.320 0.011 0.000 0.218 43 A C 1.992 179.576 177.584 0.000 0.000 1.157 43 A CA 1.783 53.848 52.037 0.046 0.000 0.689 43 A CB -1.213 17.806 19.000 0.031 0.000 0.787 43 A HN 0.273 nan 8.150 nan 0.000 0.465 44 V N -2.365 117.560 119.914 0.017 0.000 2.720 44 V HA -0.155 3.971 4.120 0.011 0.000 0.256 44 V C 1.925 177.972 176.094 -0.079 0.000 1.082 44 V CA 1.841 64.141 62.300 0.000 0.000 1.101 44 V CB -0.924 30.936 31.823 0.061 0.000 0.693 44 V HN 0.446 nan 8.190 nan 0.000 0.479 45 L N -0.237 120.880 121.223 -0.176 0.000 2.549 45 L HA -0.005 4.342 4.340 0.011 0.000 0.229 45 L C 2.411 179.161 176.870 -0.201 0.000 1.158 45 L CA 1.192 55.873 54.840 -0.264 0.000 0.842 45 L CB -0.449 41.372 42.059 -0.397 0.000 0.952 45 L HN 0.433 nan 8.230 nan 0.000 0.452 46 Q N -0.871 118.852 119.800 -0.130 0.000 2.194 46 Q HA 0.138 4.485 4.340 0.011 0.000 0.214 46 Q C -0.081 175.869 176.000 -0.084 0.000 0.838 46 Q CA -0.192 55.548 55.803 -0.105 0.000 0.972 46 Q CB 0.747 29.438 28.738 -0.077 0.000 1.131 46 Q HN 0.451 nan 8.270 nan 0.000 0.498 47 E N 0.608 120.761 120.200 -0.079 0.000 2.404 47 E HA -0.020 4.337 4.350 0.011 0.000 0.261 47 E C 0.809 177.373 176.600 -0.061 0.000 1.074 47 E CA 0.294 56.663 56.400 -0.051 0.000 0.917 47 E CB 0.790 30.475 29.700 -0.025 0.000 0.965 47 E HN 0.170 nan 8.360 nan 0.000 0.433 48 S N 1.624 117.303 115.700 -0.035 0.000 2.474 48 S HA -0.147 4.329 4.470 0.011 0.000 0.235 48 S C 1.144 175.728 174.600 -0.026 0.000 0.997 48 S CA 0.877 59.057 58.200 -0.033 0.000 0.949 48 S CB -0.187 63.002 63.200 -0.018 0.000 0.766 48 S HN 0.615 nan 8.310 nan 0.000 0.517 49 N N 1.285 119.979 118.700 -0.010 0.000 2.398 49 N HA 0.034 4.781 4.740 0.011 0.000 0.188 49 N C -0.166 175.334 175.510 -0.016 0.000 1.122 49 N CA 0.031 53.100 53.050 0.031 0.000 0.866 49 N CB -0.157 38.385 38.487 0.093 0.000 0.970 49 N HN 0.340 nan 8.380 nan 0.000 0.462 50 V N 2.306 122.117 119.914 -0.172 0.000 2.383 50 V HA 0.345 4.471 4.120 0.011 0.000 0.275 50 V C -2.008 173.899 176.094 -0.311 0.000 1.036 50 V CA -1.574 60.439 62.300 -0.478 0.000 0.889 50 V CB 1.206 32.696 31.823 -0.556 0.000 0.985 50 V HN 0.013 nan 8.190 nan 0.000 0.459 51 P HA 0.124 nan 4.420 nan 0.000 0.270 51 P C 0.278 177.497 177.300 -0.136 0.000 1.227 51 P CA -0.177 62.856 63.100 -0.113 0.000 0.788 51 P CB 0.656 32.366 31.700 0.017 0.000 0.926 52 D N -0.469 119.873 120.400 -0.096 0.000 2.219 52 D HA -0.011 4.636 4.640 0.011 0.000 0.205 52 D C 0.293 176.545 176.300 -0.081 0.000 0.970 52 D CA 1.329 55.256 54.000 -0.122 0.000 0.851 52 D CB -0.112 40.583 40.800 -0.176 0.000 0.943 52 D HN 0.051 nan 8.370 nan 0.000 0.488 53 L N 0.647 121.860 121.223 -0.015 0.000 2.439 53 L HA 0.371 4.718 4.340 0.011 0.000 0.270 53 L C -0.857 176.149 176.870 0.227 0.000 0.972 53 L CA -1.036 53.861 54.840 0.096 0.000 0.836 53 L CB 1.812 43.909 42.059 0.063 0.000 1.255 53 L HN -0.152 nan 8.230 nan 0.000 0.404 54 V N 1.623 121.719 119.914 0.304 0.000 3.074 54 V HA 0.685 4.811 4.120 0.011 0.000 0.314 54 V C -1.334 175.047 176.094 0.480 0.000 1.117 54 V CA -0.778 61.743 62.300 0.370 0.000 1.014 54 V CB 2.133 34.055 31.823 0.165 0.000 1.057 54 V HN 0.925 nan 8.190 nan 0.000 0.438 55 W N 2.168 123.524 121.300 0.093 0.000 2.532 55 W HA 0.653 5.319 4.660 0.011 0.000 0.321 55 W C -0.886 175.509 176.519 -0.205 0.000 1.037 55 W CA -0.225 56.947 57.345 -0.288 0.000 1.220 55 W CB 1.956 31.008 29.460 -0.681 0.000 1.361 55 W HN 0.877 nan 8.180 nan 0.000 0.468 56 T N 5.125 119.171 114.554 -0.848 0.000 2.859 56 T HA 0.381 4.738 4.350 0.011 0.000 0.281 56 T C 0.920 175.111 174.700 -0.849 0.000 1.005 56 T CA -0.441 61.280 62.100 -0.631 0.000 1.025 56 T CB 1.109 69.665 68.868 -0.520 0.000 0.977 56 T HN 0.623 nan 8.240 nan 0.000 0.458 57 R N 1.992 122.300 120.500 -0.320 0.000 2.310 57 R HA 0.214 4.561 4.340 0.011 0.000 0.202 57 R C 0.486 176.694 176.300 -0.153 0.000 0.933 57 R CA -0.244 55.771 56.100 -0.141 0.000 1.054 57 R CB -0.334 29.986 30.300 0.034 0.000 0.985 57 R HN 0.526 nan 8.270 nan 0.000 0.489 58 C N 1.253 120.427 119.300 -0.209 0.000 2.595 58 C HA 0.124 4.590 4.460 0.011 0.000 0.384 58 C C 0.881 175.837 174.990 -0.056 0.000 1.289 58 C CA -0.452 58.497 59.018 -0.116 0.000 2.372 58 C CB 0.043 27.714 27.740 -0.115 0.000 2.593 58 C HN 0.686 nan 8.230 nan 0.000 0.639 59 N N 0.483 119.193 118.700 0.018 0.000 2.735 59 N HA -0.143 4.604 4.740 0.011 0.000 0.248 59 N C 0.700 176.257 175.510 0.079 0.000 1.083 59 N CA 0.942 54.043 53.050 0.085 0.000 0.703 59 N CB -1.176 37.429 38.487 0.197 0.000 1.005 59 N HN 1.379 nan 8.380 nan 0.000 0.550 60 G N -1.869 106.951 108.800 0.033 0.000 2.234 60 G HA2 0.110 4.076 3.960 0.011 0.000 0.235 60 G HA3 0.110 4.076 3.960 0.011 0.000 0.235 60 G C 0.553 175.472 174.900 0.032 0.000 0.997 60 G CA 0.341 45.467 45.100 0.042 0.000 0.623 60 G HN 1.617 nan 8.290 nan 0.000 0.514 61 G N -0.639 108.101 108.800 -0.100 0.000 3.322 61 G HA2 0.568 4.535 3.960 0.011 0.000 0.686 61 G HA3 0.568 4.535 3.960 0.011 0.000 0.686 61 G C -0.538 173.894 174.900 -0.781 0.000 1.015 61 G CA 0.606 45.453 45.100 -0.421 0.000 0.826 61 G HN 2.797 nan 8.290 nan 0.000 0.538 62 H N -1.564 116.522 119.070 -1.640 0.000 3.037 62 H HA 0.663 5.225 4.556 0.011 0.000 0.336 62 H C -0.542 174.085 175.328 -1.169 0.000 1.323 62 H CA -1.635 53.702 56.048 -1.185 0.000 1.159 62 H CB 0.179 29.705 29.762 -0.393 0.000 1.882 62 H HN 0.652 nan 8.280 nan 0.000 0.535 63 W N 0.981 122.219 121.300 -0.103 0.000 2.161 63 W HA 0.557 5.224 4.660 0.011 0.000 0.344 63 W C -0.221 176.379 176.519 0.135 0.000 1.262 63 W CA -0.455 56.967 57.345 0.129 0.000 1.270 63 W CB 0.698 30.338 29.460 0.301 0.000 1.126 63 W HN 0.436 nan 8.180 nan 0.000 0.598 64 I N 2.558 123.347 120.570 0.364 0.000 2.512 64 I HA 0.382 4.559 4.170 0.011 0.000 0.287 64 I C -0.196 176.021 176.117 0.167 0.000 1.069 64 I CA -1.189 60.245 61.300 0.224 0.000 1.056 64 I CB 1.338 39.391 38.000 0.089 0.000 1.229 64 I HN 0.428 nan 8.210 nan 0.000 0.429 65 A N 3.318 126.203 122.820 0.108 0.000 2.366 65 A HA 0.508 4.834 4.320 0.011 0.000 0.272 65 A C 0.930 178.509 177.584 -0.007 0.000 1.135 65 A CA -0.078 51.983 52.037 0.040 0.000 0.804 65 A CB 0.225 19.231 19.000 0.009 0.000 1.064 65 A HN 0.864 nan 8.150 nan 0.000 0.499 66 T N -0.362 114.161 114.554 -0.051 0.000 3.054 66 T HA 0.269 4.626 4.350 0.011 0.000 0.255 66 T C 0.552 175.202 174.700 -0.083 0.000 1.035 66 T CA -0.133 61.917 62.100 -0.083 0.000 0.941 66 T CB 0.087 68.872 68.868 -0.138 0.000 1.026 66 T HN 0.527 nan 8.240 nan 0.000 0.533 67 R N 0.291 120.739 120.500 -0.088 0.000 2.686 67 R HA 0.578 4.925 4.340 0.011 0.000 0.286 67 R C 1.451 177.700 176.300 -0.086 0.000 0.969 67 R CA -0.297 55.746 56.100 -0.095 0.000 0.898 67 R CB 1.308 31.534 30.300 -0.124 0.000 1.183 67 R HN 0.214 nan 8.270 nan 0.000 0.456 68 G N 1.215 109.970 108.800 -0.075 0.000 2.505 68 G HA2 -0.350 3.616 3.960 0.011 0.000 0.220 68 G HA3 -0.350 3.616 3.960 0.011 0.000 0.220 68 G C 1.065 175.915 174.900 -0.083 0.000 1.145 68 G CA 0.926 45.984 45.100 -0.070 0.000 0.761 68 G HN 0.654 nan 8.290 nan 0.000 0.571 69 Q N -0.593 119.150 119.800 -0.095 0.000 2.061 69 Q HA -0.115 4.232 4.340 0.011 0.000 0.204 69 Q C 2.500 178.449 176.000 -0.086 0.000 0.984 69 Q CA 1.348 57.096 55.803 -0.092 0.000 0.846 69 Q CB -0.164 28.506 28.738 -0.113 0.000 0.902 69 Q HN 0.442 nan 8.270 nan 0.000 0.421 70 L N 0.103 121.239 121.223 -0.146 0.000 2.131 70 L HA -0.097 4.249 4.340 0.011 0.000 0.206 70 L C 2.182 179.067 176.870 0.025 0.000 1.087 70 L CA 1.017 55.808 54.840 -0.082 0.000 0.767 70 L CB -0.317 41.629 42.059 -0.189 0.000 0.917 70 L HN 0.270 nan 8.230 nan 0.000 0.441 71 I N -0.735 119.810 120.570 -0.042 0.000 2.127 71 I HA -0.351 3.825 4.170 0.011 0.000 0.241 71 I C 2.658 178.785 176.117 0.018 0.000 1.075 71 I CA 1.390 62.658 61.300 -0.054 0.000 1.334 71 I CB -0.343 37.664 38.000 0.012 0.000 1.040 71 I HN 0.202 nan 8.210 nan 0.000 0.405 72 R N 0.562 121.054 120.500 -0.014 0.000 2.073 72 R HA -0.177 4.170 4.340 0.011 0.000 0.234 72 R C 2.261 178.658 176.300 0.162 0.000 1.134 72 R CA 1.536 57.581 56.100 -0.092 0.000 0.952 72 R CB -0.343 29.739 30.300 -0.362 0.000 0.850 72 R HN 0.439 nan 8.270 nan 0.000 0.433 73 E N 0.363 120.659 120.200 0.160 0.000 2.058 73 E HA -0.210 4.147 4.350 0.011 0.000 0.194 73 E C 2.076 178.818 176.600 0.237 0.000 0.997 73 E CA 1.308 57.878 56.400 0.284 0.000 0.801 73 E CB -0.134 29.817 29.700 0.417 0.000 0.746 73 E HN 0.383 nan 8.360 nan 0.000 0.450 74 A N 0.424 123.234 122.820 -0.017 0.000 1.933 74 A HA -0.185 4.142 4.320 0.011 0.000 0.218 74 A C 1.814 179.265 177.584 -0.221 0.000 1.175 74 A CA 1.211 52.891 52.037 -0.596 0.000 0.628 74 A CB -0.687 17.469 19.000 -1.407 0.000 0.814 74 A HN 0.266 nan 8.150 nan 0.000 0.444 75 Y N 0.380 120.710 120.300 0.050 0.000 2.352 75 Y HA -0.102 4.454 4.550 0.011 0.000 0.292 75 Y C 2.332 178.380 175.900 0.247 0.000 1.136 75 Y CA 1.345 59.551 58.100 0.177 0.000 1.227 75 Y CB -0.321 38.283 38.460 0.240 0.000 0.991 75 Y HN 0.490 nan 8.280 nan 0.000 0.545 76 E N -0.830 119.614 120.200 0.407 0.000 2.158 76 E HA -0.135 4.222 4.350 0.011 0.000 0.191 76 E C 0.416 177.186 176.600 0.283 0.000 0.982 76 E CA 0.889 57.479 56.400 0.317 0.000 0.823 76 E CB 0.049 29.925 29.700 0.295 0.000 0.766 76 E HN 0.138 nan 8.360 nan 0.000 0.468 77 D N 0.156 120.719 120.400 0.273 0.000 2.639 77 D HA -0.015 4.631 4.640 0.011 0.000 0.233 77 D C 0.484 176.860 176.300 0.126 0.000 1.161 77 D CA -0.421 53.671 54.000 0.153 0.000 1.003 77 D CB -0.186 40.791 40.800 0.295 0.000 1.034 77 D HN 0.204 nan 8.370 nan 0.000 0.514 78 Y N 0.870 121.258 120.300 0.146 0.000 2.421 78 Y HA 0.028 4.584 4.550 0.010 0.000 0.292 78 Y C 1.838 177.740 175.900 0.004 0.000 1.136 78 Y CA 0.511 58.686 58.100 0.126 0.000 1.255 78 Y CB -0.283 38.251 38.460 0.124 0.000 0.991 78 Y HN 0.033 nan 8.280 nan 0.000 0.552 79 R N -0.139 119.893 120.500 -0.781 0.000 2.096 79 R HA -0.131 4.215 4.340 0.011 0.000 0.235 79 R C 1.565 177.550 176.300 -0.525 0.000 1.127 79 R CA 2.140 57.865 56.100 -0.623 0.000 0.968 79 R CB -0.478 29.344 30.300 -0.798 0.000 0.861 79 R HN 0.596 nan 8.270 nan 0.000 0.440 80 H N -2.127 116.652 119.070 -0.485 0.000 2.516 80 H HA 0.110 4.673 4.556 0.011 0.000 0.284 80 H C -0.229 174.681 175.328 -0.698 0.000 0.999 80 H CA 0.118 55.723 56.048 -0.738 0.000 1.303 80 H CB 0.487 29.445 29.762 -1.340 0.000 1.452 80 H HN -0.031 nan 8.280 nan 0.000 0.530 81 F N 1.135 121.064 119.950 -0.034 0.000 2.307 81 F HA 0.286 4.820 4.527 0.011 0.000 0.369 81 F C 0.181 176.013 175.800 0.053 0.000 1.076 81 F CA -0.709 57.282 58.000 -0.014 0.000 1.149 81 F CB 1.237 40.191 39.000 -0.078 0.000 1.410 81 F HN -0.108 nan 8.300 nan 0.000 0.481 82 S N 0.879 116.685 115.700 0.176 0.000 2.586 82 S HA 0.268 4.745 4.470 0.011 0.000 0.274 82 S C 1.043 175.718 174.600 0.126 0.000 1.281 82 S CA -0.492 57.800 58.200 0.153 0.000 1.035 82 S CB 1.064 64.320 63.200 0.092 0.000 0.962 82 S HN 0.503 nan 8.310 nan 0.000 0.512 83 S N 2.732 118.498 115.700 0.110 0.000 2.593 83 S HA 0.036 4.513 4.470 0.011 0.000 0.217 83 S C 1.506 176.100 174.600 -0.010 0.000 0.966 83 S CA 0.150 58.356 58.200 0.010 0.000 0.914 83 S CB -0.189 62.957 63.200 -0.091 0.000 0.776 83 S HN 0.883 nan 8.310 nan 0.000 0.523 84 E N 0.407 120.620 120.200 0.022 0.000 2.160 84 E HA -0.162 4.194 4.350 0.011 0.000 0.195 84 E C 0.412 177.000 176.600 -0.020 0.000 0.991 84 E CA 0.821 57.225 56.400 0.008 0.000 0.810 84 E CB 0.087 29.800 29.700 0.021 0.000 0.742 84 E HN 0.408 nan 8.360 nan 0.000 0.466 85 C N 1.570 120.848 119.300 -0.036 0.000 3.002 85 C HA 0.455 4.921 4.460 0.011 0.000 0.248 85 C C -2.155 172.755 174.990 -0.133 0.000 1.153 85 C CA -1.527 57.446 59.018 -0.076 0.000 1.502 85 C CB 1.000 28.727 27.740 -0.022 0.000 1.805 85 C HN 0.306 nan 8.230 nan 0.000 0.450 86 P HA 0.219 nan 4.420 nan 0.000 0.267 86 P C -0.209 176.909 177.300 -0.303 0.000 1.289 86 P CA 0.305 63.197 63.100 -0.347 0.000 0.866 86 P CB 0.238 31.627 31.700 -0.517 0.000 1.309 87 F N 0.332 120.191 119.950 -0.152 0.000 2.522 87 F HA 0.416 4.950 4.527 0.010 0.000 0.324 87 F C 0.762 176.481 175.800 -0.134 0.000 1.077 87 F CA -2.203 55.696 58.000 -0.168 0.000 0.944 87 F CB 0.922 39.764 39.000 -0.263 0.000 1.175 87 F HN -0.313 nan 8.300 nan 0.000 0.468 88 I N 4.288 124.921 120.570 0.105 0.000 2.359 88 I HA 0.316 4.493 4.170 0.011 0.000 0.294 88 I C -2.181 174.031 176.117 0.158 0.000 0.987 88 I CA -2.513 58.800 61.300 0.020 0.000 1.225 88 I CB 1.151 39.035 38.000 -0.193 0.000 1.366 88 I HN 0.285 nan 8.210 nan 0.000 0.466 89 P HA 0.282 nan 4.420 nan 0.000 0.276 89 P C 0.677 177.975 177.300 -0.003 0.000 1.252 89 P CA -0.589 62.533 63.100 0.037 0.000 0.802 89 P CB 1.349 33.055 31.700 0.010 0.000 1.035 90 R N 0.769 121.270 120.500 0.003 0.000 2.119 90 R HA -0.234 4.113 4.340 0.011 0.000 0.246 90 R C 1.722 177.995 176.300 -0.044 0.000 1.146 90 R CA 2.118 58.215 56.100 -0.006 0.000 0.962 90 R CB -0.337 29.977 30.300 0.023 0.000 0.863 90 R HN 0.425 nan 8.270 nan 0.000 0.442 91 E N 0.018 120.190 120.200 -0.046 0.000 2.118 91 E HA -0.181 4.176 4.350 0.011 0.000 0.195 91 E C 1.799 178.297 176.600 -0.170 0.000 0.992 91 E CA 1.610 57.969 56.400 -0.068 0.000 0.804 91 E CB -0.238 29.440 29.700 -0.037 0.000 0.741 91 E HN 0.506 nan 8.360 nan 0.000 0.458 92 A N 0.455 123.122 122.820 -0.255 0.000 1.898 92 A HA -0.016 4.310 4.320 0.011 0.000 0.216 92 A C 2.470 179.700 177.584 -0.590 0.000 1.181 92 A CA 1.619 53.254 52.037 -0.669 0.000 0.620 92 A CB -1.179 17.532 19.000 -0.481 0.000 0.819 92 A HN 0.353 nan 8.150 nan 0.000 0.442 93 G N -0.412 108.250 108.800 -0.230 0.000 2.422 93 G HA2 -0.215 3.751 3.960 0.011 0.000 0.218 93 G HA3 -0.215 3.751 3.960 0.011 0.000 0.218 93 G C 1.441 176.256 174.900 -0.143 0.000 1.146 93 G CA 1.030 46.017 45.100 -0.190 0.000 0.769 93 G HN 0.656 nan 8.290 nan 0.000 0.547 94 E N 0.429 120.562 120.200 -0.113 0.000 2.072 94 E HA 0.025 4.381 4.350 0.011 0.000 0.190 94 E C 2.907 179.487 176.600 -0.034 0.000 0.982 94 E CA 0.677 57.044 56.400 -0.054 0.000 0.803 94 E CB -0.150 29.532 29.700 -0.030 0.000 0.755 94 E HN 0.404 nan 8.360 nan 0.000 0.453 95 A N 0.895 123.673 122.820 -0.071 0.000 2.015 95 A HA -0.141 4.186 4.320 0.011 0.000 0.219 95 A C 0.895 178.559 177.584 0.132 0.000 1.163 95 A CA 0.411 52.468 52.037 0.033 0.000 0.646 95 A CB -0.517 18.533 19.000 0.084 0.000 0.806 95 A HN 0.342 nan 8.150 nan 0.000 0.448 96 Y N 1.775 122.000 120.300 -0.125 0.000 2.496 96 Y HA 0.237 4.793 4.550 0.010 0.000 0.334 96 Y C 0.431 176.320 175.900 -0.018 0.000 1.080 96 Y CA 0.041 58.128 58.100 -0.022 0.000 1.355 96 Y CB 0.625 38.988 38.460 -0.161 0.000 1.193 96 Y HN 0.428 nan 8.280 nan 0.000 0.523 97 D N 4.677 124.886 120.400 -0.319 0.000 2.582 97 D HA 0.007 4.653 4.640 0.011 0.000 0.246 97 D C -0.515 175.722 176.300 -0.104 0.000 1.334 97 D CA -0.289 53.613 54.000 -0.164 0.000 0.805 97 D CB -0.550 40.266 40.800 0.027 0.000 1.087 97 D HN 0.177 nan 8.370 nan 0.000 0.499 98 F N 1.398 120.975 119.950 -0.621 0.000 2.589 98 F HA 0.261 4.795 4.527 0.011 0.000 0.352 98 F C 1.208 176.858 175.800 -0.249 0.000 1.168 98 F CA -0.748 57.030 58.000 -0.371 0.000 1.353 98 F CB 0.361 39.103 39.000 -0.430 0.000 1.116 98 F HN -0.089 nan 8.300 nan 0.000 0.608 99 I N 4.514 125.095 120.570 0.018 0.000 2.433 99 I HA 0.209 4.386 4.170 0.011 0.000 0.292 99 I C -1.914 174.216 176.117 0.022 0.000 1.001 99 I CA -1.698 59.564 61.300 -0.064 0.000 1.119 99 I CB 2.445 40.306 38.000 -0.232 0.000 1.289 99 I HN 0.308 nan 8.210 nan 0.000 0.438 100 P HA 0.049 nan 4.420 nan 0.000 0.261 100 P C 1.138 178.569 177.300 0.218 0.000 1.268 100 P CA 0.213 63.377 63.100 0.108 0.000 0.833 100 P CB 0.058 31.850 31.700 0.153 0.000 1.231 101 T N -3.071 111.604 114.554 0.201 0.000 3.007 101 T HA -0.095 4.261 4.350 0.011 0.000 0.270 101 T C 1.510 176.247 174.700 0.063 0.000 1.107 101 T CA 1.353 63.542 62.100 0.148 0.000 1.118 101 T CB -0.894 68.164 68.868 0.317 0.000 0.889 101 T HN 0.197 nan 8.240 nan 0.000 0.506 102 S N -0.606 115.124 115.700 0.051 0.000 2.572 102 S HA 0.465 4.941 4.470 0.011 0.000 0.228 102 S C 0.112 174.719 174.600 0.012 0.000 0.963 102 S CA -0.862 57.343 58.200 0.008 0.000 0.939 102 S CB -0.388 62.770 63.200 -0.070 0.000 0.804 102 S HN 0.505 nan 8.310 nan 0.000 0.480 103 M N 2.082 121.725 119.600 0.072 0.000 2.528 103 M HA 0.474 4.961 4.480 0.011 0.000 0.321 103 M C -1.640 174.770 176.300 0.184 0.000 1.153 103 M CA -0.482 54.862 55.300 0.074 0.000 0.951 103 M CB 1.617 34.218 32.600 0.000 0.000 1.705 103 M HN 0.026 nan 8.290 nan 0.000 0.451 104 D N 4.110 124.577 120.400 0.112 0.000 2.217 104 D HA 0.478 5.124 4.640 0.011 0.000 0.248 104 D C -2.494 173.759 176.300 -0.078 0.000 1.008 104 D CA -1.139 52.918 54.000 0.094 0.000 0.914 104 D CB 1.293 42.176 40.800 0.140 0.000 1.182 104 D HN 0.272 nan 8.370 nan 0.000 0.451 105 P HA 0.067 nan 4.420 nan 0.000 0.268 105 P C -1.776 175.354 177.300 -0.284 0.000 1.208 105 P CA -0.793 62.035 63.100 -0.454 0.000 0.777 105 P CB 0.188 31.311 31.700 -0.961 0.000 0.875 106 P HA -0.056 nan 4.420 nan 0.000 0.227 106 P C 1.281 178.553 177.300 -0.046 0.000 1.161 106 P CA 1.006 64.044 63.100 -0.103 0.000 0.788 106 P CB 0.164 31.845 31.700 -0.031 0.000 0.822 107 E N 0.469 120.673 120.200 0.006 0.000 2.118 107 E HA -0.229 4.128 4.350 0.011 0.000 0.195 107 E C 2.185 178.889 176.600 0.174 0.000 0.992 107 E CA 0.831 57.289 56.400 0.097 0.000 0.804 107 E CB -0.159 29.613 29.700 0.120 0.000 0.741 107 E HN 0.146 nan 8.360 nan 0.000 0.458 108 Q N 0.827 120.672 119.800 0.074 0.000 2.170 108 Q HA -0.215 4.132 4.340 0.011 0.000 0.203 108 Q C 1.997 178.038 176.000 0.070 0.000 0.976 108 Q CA 1.204 57.059 55.803 0.086 0.000 0.858 108 Q CB -0.032 28.670 28.738 -0.060 0.000 0.907 108 Q HN 0.261 nan 8.270 nan 0.000 0.433 109 R N 0.009 120.493 120.500 -0.026 0.000 2.112 109 R HA -0.203 4.143 4.340 0.011 0.000 0.242 109 R C 2.482 178.764 176.300 -0.031 0.000 1.137 109 R CA 2.313 58.379 56.100 -0.057 0.000 0.944 109 R CB -0.238 30.016 30.300 -0.076 0.000 0.857 109 R HN 0.432 nan 8.270 nan 0.000 0.435 110 Q N -0.885 118.888 119.800 -0.045 0.000 2.245 110 Q HA -0.073 4.273 4.340 0.011 0.000 0.201 110 Q C 1.878 177.777 176.000 -0.168 0.000 0.955 110 Q CA 0.988 56.711 55.803 -0.133 0.000 0.870 110 Q CB 0.059 28.672 28.738 -0.209 0.000 0.945 110 Q HN 0.286 nan 8.270 nan 0.000 0.461 111 F N 0.627 120.557 119.950 -0.034 0.000 2.146 111 F HA -0.149 4.384 4.527 0.010 0.000 0.298 111 F C 2.527 178.315 175.800 -0.021 0.000 1.096 111 F CA 1.185 59.172 58.000 -0.021 0.000 1.275 111 F CB -0.208 38.786 39.000 -0.010 0.000 1.008 111 F HN 0.003 nan 8.300 nan 0.000 0.480 112 R N 0.776 121.366 120.500 0.150 0.000 2.091 112 R HA -0.177 4.170 4.340 0.011 0.000 0.238 112 R C 2.333 178.647 176.300 0.025 0.000 1.136 112 R CA 1.367 57.504 56.100 0.062 0.000 0.959 112 R CB -0.547 29.751 30.300 -0.003 0.000 0.856 112 R HN 0.255 nan 8.270 nan 0.000 0.437 113 A N 1.280 124.098 122.820 -0.004 0.000 1.908 113 A HA -0.198 4.128 4.320 0.011 0.000 0.218 113 A C 2.054 179.629 177.584 -0.016 0.000 1.181 113 A CA 1.485 53.508 52.037 -0.022 0.000 0.627 113 A CB -0.628 18.344 19.000 -0.047 0.000 0.818 113 A HN 0.414 nan 8.150 nan 0.000 0.445 114 L N -0.419 120.794 121.223 -0.016 0.000 2.027 114 L HA 0.024 4.371 4.340 0.011 0.000 0.206 114 L C 2.676 179.558 176.870 0.020 0.000 1.074 114 L CA 2.164 56.998 54.840 -0.010 0.000 0.745 114 L CB -0.887 41.157 42.059 -0.025 0.000 0.898 114 L HN 0.331 nan 8.230 nan 0.000 0.433 115 A N -0.360 122.489 122.820 0.048 0.000 1.940 115 A HA -0.298 4.028 4.320 0.011 0.000 0.219 115 A C 2.189 179.794 177.584 0.035 0.000 1.176 115 A CA 1.959 54.027 52.037 0.053 0.000 0.631 115 A CB -1.102 17.940 19.000 0.070 0.000 0.814 115 A HN 0.632 nan 8.150 nan 0.000 0.446 116 N N -0.282 118.432 118.700 0.024 0.000 2.205 116 N HA -0.191 4.555 4.740 0.011 0.000 0.186 116 N C 1.843 177.361 175.510 0.013 0.000 1.015 116 N CA 1.742 54.803 53.050 0.018 0.000 0.862 116 N CB -0.295 38.198 38.487 0.010 0.000 0.986 116 N HN 0.653 nan 8.380 nan 0.000 0.429 117 Q N -0.713 119.090 119.800 0.005 0.000 2.181 117 Q HA -0.109 4.237 4.340 0.011 0.000 0.205 117 Q C 1.837 177.837 176.000 0.000 0.000 0.980 117 Q CA 1.708 57.510 55.803 -0.002 0.000 0.862 117 Q CB 0.047 28.780 28.738 -0.009 0.000 0.905 117 Q HN 0.523 nan 8.270 nan 0.000 0.429 118 V N -3.070 116.849 119.914 0.009 0.000 3.590 118 V HA 0.067 4.193 4.120 0.011 0.000 0.265 118 V C 1.564 177.666 176.094 0.014 0.000 1.239 118 V CA 0.632 62.935 62.300 0.005 0.000 1.117 118 V CB 0.471 32.298 31.823 0.007 0.000 0.818 118 V HN 0.254 nan 8.190 nan 0.000 0.451 119 V N -2.485 117.445 119.914 0.026 0.000 3.485 119 V HA 0.664 4.790 4.120 0.011 0.000 0.280 119 V C 1.303 177.419 176.094 0.036 0.000 1.495 119 V CA 0.430 62.749 62.300 0.032 0.000 1.018 119 V CB -0.578 31.271 31.823 0.043 0.000 0.818 119 V HN 0.458 nan 8.190 nan 0.000 0.436 120 G N -0.231 108.592 108.800 0.039 0.000 2.631 120 G HA2 0.272 4.238 3.960 0.011 0.000 0.271 120 G HA3 0.272 4.238 3.960 0.011 0.000 0.271 120 G C 0.821 175.755 174.900 0.057 0.000 1.302 120 G CA 0.181 45.324 45.100 0.071 0.000 1.002 120 G HN 0.021 nan 8.290 nan 0.000 0.519 121 M N 0.575 120.197 119.600 0.037 0.000 2.308 121 M HA -0.146 4.340 4.480 0.011 0.000 0.257 121 M C 0.391 176.670 176.300 -0.035 0.000 1.070 121 M CA 2.292 57.559 55.300 -0.055 0.000 1.080 121 M CB -2.157 30.346 32.600 -0.162 0.000 1.274 121 M HN 0.266 nan 8.290 nan 0.000 0.434 122 P HA -0.085 nan 4.420 nan 0.000 0.216 122 P C 1.829 179.120 177.300 -0.015 0.000 1.150 122 P CA 1.127 64.213 63.100 -0.024 0.000 0.837 122 P CB -0.193 31.494 31.700 -0.022 0.000 0.786 123 V N -0.612 119.297 119.914 -0.009 0.000 2.490 123 V HA -0.188 3.939 4.120 0.011 0.000 0.250 123 V C 2.464 178.556 176.094 -0.003 0.000 1.061 123 V CA 1.535 63.831 62.300 -0.008 0.000 1.064 123 V CB -1.228 30.592 31.823 -0.006 0.000 0.670 123 V HN -0.019 nan 8.190 nan 0.000 0.461 124 V N 0.471 120.389 119.914 0.006 0.000 2.287 124 V HA -0.280 3.847 4.120 0.011 0.000 0.248 124 V C 2.314 178.414 176.094 0.010 0.000 1.053 124 V CA 2.306 64.615 62.300 0.015 0.000 1.027 124 V CB -0.733 31.108 31.823 0.030 0.000 0.646 124 V HN 0.579 nan 8.190 nan 0.000 0.447 125 D N -0.154 120.246 120.400 0.001 0.000 2.144 125 D HA -0.194 4.453 4.640 0.011 0.000 0.199 125 D C 2.134 178.435 176.300 0.003 0.000 0.984 125 D CA 1.350 55.351 54.000 0.001 0.000 0.834 125 D CB -0.225 40.570 40.800 -0.007 0.000 0.955 125 D HN 0.446 nan 8.370 nan 0.000 0.465 126 K N 0.606 121.004 120.400 -0.003 0.000 2.147 126 K HA -0.062 4.264 4.320 0.011 0.000 0.205 126 K C 2.119 178.718 176.600 -0.003 0.000 1.049 126 K CA 0.561 56.845 56.287 -0.005 0.000 0.936 126 K CB 0.005 32.498 32.500 -0.012 0.000 0.722 126 K HN 0.118 nan 8.250 nan 0.000 0.446 127 L N 0.437 121.659 121.223 -0.001 0.000 2.341 127 L HA -0.046 4.301 4.340 0.011 0.000 0.214 127 L C 2.162 179.042 176.870 0.017 0.000 1.115 127 L CA 0.375 55.214 54.840 -0.001 0.000 0.820 127 L CB -0.171 41.882 42.059 -0.010 0.000 0.944 127 L HN 0.205 nan 8.230 nan 0.000 0.452 128 E N 1.708 121.924 120.200 0.027 0.000 2.136 128 E HA -0.312 4.044 4.350 0.011 0.000 0.202 128 E C 1.629 178.261 176.600 0.054 0.000 1.019 128 E CA 2.380 58.808 56.400 0.046 0.000 0.819 128 E CB -0.193 29.531 29.700 0.040 0.000 0.739 128 E HN 0.702 nan 8.360 nan 0.000 0.458 129 N N -0.853 117.871 118.700 0.039 0.000 2.142 129 N HA -0.159 4.587 4.740 0.011 0.000 0.186 129 N C 1.646 177.186 175.510 0.050 0.000 1.023 129 N CA 1.097 54.172 53.050 0.041 0.000 0.852 129 N CB -0.119 38.384 38.487 0.027 0.000 0.998 129 N HN -0.018 nan 8.380 nan 0.000 0.424 130 R N 0.497 121.021 120.500 0.039 0.000 2.115 130 R HA 0.087 4.433 4.340 0.011 0.000 0.230 130 R C 2.166 178.511 176.300 0.076 0.000 1.111 130 R CA 0.725 56.850 56.100 0.041 0.000 0.976 130 R CB -0.853 29.454 30.300 0.012 0.000 0.870 130 R HN 0.452 nan 8.270 nan 0.000 0.445 131 I N 0.866 121.488 120.570 0.086 0.000 2.202 131 I HA -0.255 3.921 4.170 0.011 0.000 0.242 131 I C 2.815 179.088 176.117 0.259 0.000 1.091 131 I CA 1.197 62.595 61.300 0.164 0.000 1.368 131 I CB -0.358 37.726 38.000 0.141 0.000 1.058 131 I HN 0.142 nan 8.210 nan 0.000 0.410 132 Q N 0.824 120.728 119.800 0.173 0.000 2.084 132 Q HA -0.248 4.099 4.340 0.011 0.000 0.202 132 Q C 2.150 178.229 176.000 0.132 0.000 0.978 132 Q CA 1.573 57.466 55.803 0.151 0.000 0.844 132 Q CB -0.180 28.619 28.738 0.102 0.000 0.898 132 Q HN 0.419 nan 8.270 nan 0.000 0.426 133 E N 0.438 120.702 120.200 0.107 0.000 2.058 133 E HA -0.200 4.157 4.350 0.011 0.000 0.194 133 E C 2.145 178.809 176.600 0.106 0.000 0.997 133 E CA 1.035 57.486 56.400 0.086 0.000 0.801 133 E CB -0.209 29.529 29.700 0.063 0.000 0.746 133 E HN 0.264 nan 8.360 nan 0.000 0.450 134 L N 0.920 122.233 121.223 0.150 0.000 2.017 134 L HA -0.101 4.245 4.340 0.011 0.000 0.208 134 L C 2.364 179.346 176.870 0.186 0.000 1.073 134 L CA 2.389 57.336 54.840 0.180 0.000 0.745 134 L CB -1.044 41.160 42.059 0.241 0.000 0.894 134 L HN 0.104 nan 8.230 nan 0.000 0.432 135 A N -1.038 121.927 122.820 0.242 0.000 1.865 135 A HA -0.272 4.055 4.320 0.011 0.000 0.217 135 A C 2.412 180.088 177.584 0.153 0.000 1.191 135 A CA 2.085 54.209 52.037 0.145 0.000 0.623 135 A CB -1.554 17.532 19.000 0.143 0.000 0.826 135 A HN 0.651 nan 8.150 nan 0.000 0.444 136 C N -0.079 119.283 119.300 0.104 0.000 2.432 136 C HA -0.101 4.366 4.460 0.011 0.000 0.277 136 C C 3.468 178.484 174.990 0.043 0.000 1.249 136 C CA 1.476 60.526 59.018 0.053 0.000 1.725 136 C CB -1.358 26.406 27.740 0.040 0.000 2.028 136 C HN 0.813 nan 8.230 nan 0.000 0.477 137 S N 0.993 116.727 115.700 0.056 0.000 2.368 137 S HA -0.102 4.375 4.470 0.011 0.000 0.224 137 S C 1.756 176.385 174.600 0.048 0.000 1.029 137 S CA 1.382 59.607 58.200 0.042 0.000 0.988 137 S CB -0.778 62.447 63.200 0.042 0.000 0.838 137 S HN 0.625 nan 8.310 nan 0.000 0.462 138 L N 0.720 121.985 121.223 0.069 0.000 2.017 138 L HA -0.038 4.309 4.340 0.011 0.000 0.208 138 L C 2.697 179.648 176.870 0.134 0.000 1.073 138 L CA 1.557 56.452 54.840 0.091 0.000 0.745 138 L CB -0.555 41.519 42.059 0.026 0.000 0.894 138 L HN 0.327 nan 8.230 nan 0.000 0.432 139 I N -0.471 120.174 120.570 0.125 0.000 2.226 139 I HA -0.270 3.907 4.170 0.011 0.000 0.245 139 I C 2.574 178.614 176.117 -0.129 0.000 1.100 139 I CA 1.068 62.323 61.300 -0.074 0.000 1.374 139 I CB -0.228 37.647 38.000 -0.208 0.000 1.057 139 I HN 0.256 nan 8.210 nan 0.000 0.413 140 E N 1.203 121.364 120.200 -0.064 0.000 2.160 140 E HA -0.220 4.136 4.350 0.011 0.000 0.195 140 E C 2.209 178.805 176.600 -0.007 0.000 0.991 140 E CA 1.790 58.161 56.400 -0.049 0.000 0.810 140 E CB -0.195 29.490 29.700 -0.025 0.000 0.742 140 E HN 0.509 nan 8.360 nan 0.000 0.466 141 S N -0.583 115.129 115.700 0.019 0.000 2.402 141 S HA -0.092 4.385 4.470 0.011 0.000 0.229 141 S C 1.982 176.623 174.600 0.070 0.000 1.021 141 S CA 1.077 59.302 58.200 0.041 0.000 0.974 141 S CB -0.380 62.847 63.200 0.046 0.000 0.800 141 S HN 0.348 nan 8.310 nan 0.000 0.484 142 L N 0.550 121.827 121.223 0.090 0.000 2.249 142 L HA 0.226 4.573 4.340 0.011 0.000 0.207 142 L C 2.996 180.047 176.870 0.300 0.000 1.090 142 L CA 0.593 55.550 54.840 0.195 0.000 0.802 142 L CB -0.522 41.688 42.059 0.253 0.000 0.947 142 L HN 0.281 nan 8.230 nan 0.000 0.453 143 R N 1.235 121.807 120.500 0.120 0.000 2.113 143 R HA -0.183 4.164 4.340 0.011 0.000 0.244 143 R C -0.645 175.862 176.300 0.346 0.000 1.142 143 R CA 2.147 58.328 56.100 0.134 0.000 0.953 143 R CB -1.159 29.079 30.300 -0.103 0.000 0.860 143 R HN 0.254 nan 8.270 nan 0.000 0.438 144 P HA -0.021 nan 4.420 nan 0.000 0.241 144 P C 0.345 177.683 177.300 0.063 0.000 1.191 144 P CA 0.913 64.087 63.100 0.123 0.000 0.771 144 P CB 0.084 31.819 31.700 0.059 0.000 0.929 145 Q N -0.456 119.377 119.800 0.054 0.000 2.311 145 Q HA 0.091 4.437 4.340 0.011 0.000 0.203 145 Q C 1.497 177.301 176.000 -0.328 0.000 0.954 145 Q CA 0.862 56.614 55.803 -0.085 0.000 0.885 145 Q CB -0.457 28.256 28.738 -0.042 0.000 0.963 145 Q HN 0.261 nan 8.270 nan 0.000 0.471 146 G N 1.842 110.252 108.800 -0.650 0.000 2.155 146 G HA2 -0.316 3.651 3.960 0.011 0.000 0.257 146 G HA3 -0.316 3.651 3.960 0.011 0.000 0.257 146 G C -0.075 173.843 174.900 -1.636 0.000 0.983 146 G CA 0.871 45.119 45.100 -1.420 0.000 0.676 146 G HN 0.472 nan 8.290 nan 0.000 0.528 147 Q N -1.826 117.087 119.800 -1.478 0.000 2.594 147 Q HA 0.621 4.968 4.340 0.011 0.000 0.278 147 Q C -0.362 175.479 176.000 -0.266 0.000 0.961 147 Q CA -0.758 54.557 55.803 -0.814 0.000 0.844 147 Q CB 1.354 29.876 28.738 -0.360 0.000 1.475 147 Q HN 1.383 nan 8.270 nan 0.000 0.389 148 C N -0.331 119.035 119.300 0.109 0.000 3.321 148 C HA 0.709 5.176 4.460 0.011 0.000 0.329 148 C C -1.403 173.713 174.990 0.211 0.000 1.394 148 C CA -0.916 58.243 59.018 0.235 0.000 1.291 148 C CB 1.427 29.436 27.740 0.450 0.000 1.606 148 C HN 0.979 nan 8.230 nan 0.000 0.463 149 N N 0.597 119.393 118.700 0.160 0.000 2.500 149 N HA 0.253 5.000 4.740 0.011 0.000 0.236 149 N C 0.090 175.695 175.510 0.158 0.000 1.022 149 N CA -1.171 51.963 53.050 0.141 0.000 0.935 149 N CB 0.273 38.806 38.487 0.078 0.000 1.147 149 N HN 0.779 nan 8.380 nan 0.000 0.512 150 F N 3.407 123.394 119.950 0.061 0.000 2.161 150 F HA -0.193 4.340 4.527 0.011 0.000 0.300 150 F C 1.691 177.505 175.800 0.023 0.000 1.089 150 F CA 1.646 59.653 58.000 0.012 0.000 1.282 150 F CB -0.198 38.688 39.000 -0.191 0.000 1.010 150 F HN 0.412 nan 8.300 nan 0.000 0.485 151 T N -0.455 114.107 114.554 0.014 0.000 2.737 151 T HA -0.212 4.145 4.350 0.011 0.000 0.265 151 T C 1.683 176.311 174.700 -0.120 0.000 1.038 151 T CA 1.686 63.743 62.100 -0.072 0.000 1.144 151 T CB -0.298 68.570 68.868 -0.000 0.000 0.866 151 T HN 0.308 nan 8.240 nan 0.000 0.434 152 E N 1.024 121.190 120.200 -0.056 0.000 2.112 152 E HA -0.095 4.262 4.350 0.011 0.000 0.190 152 E C 1.512 178.082 176.600 -0.050 0.000 0.979 152 E CA 1.099 57.474 56.400 -0.040 0.000 0.814 152 E CB -0.073 29.625 29.700 -0.004 0.000 0.762 152 E HN 0.316 nan 8.360 nan 0.000 0.460 153 D N -1.525 118.851 120.400 -0.041 0.000 2.355 153 D HA -0.011 4.636 4.640 0.011 0.000 0.206 153 D C 0.915 177.207 176.300 -0.013 0.000 1.010 153 D CA 0.534 54.538 54.000 0.007 0.000 0.875 153 D CB 0.192 41.049 40.800 0.095 0.000 0.966 153 D HN 0.252 nan 8.370 nan 0.000 0.512 154 Y N 0.664 120.779 120.300 -0.309 0.000 2.678 154 Y HA 0.370 4.927 4.550 0.010 0.000 0.274 154 Y C 2.116 177.762 175.900 -0.422 0.000 1.114 154 Y CA 0.751 58.616 58.100 -0.392 0.000 1.274 154 Y CB -0.134 37.984 38.460 -0.569 0.000 1.438 154 Y HN -0.130 nan 8.280 nan 0.000 0.493 155 A N 0.823 123.352 122.820 -0.484 0.000 1.873 155 A HA -0.114 4.212 4.320 0.011 0.000 0.215 155 A C 1.992 179.518 177.584 -0.097 0.000 1.186 155 A CA 1.832 53.732 52.037 -0.227 0.000 0.616 155 A CB -0.628 18.242 19.000 -0.216 0.000 0.823 155 A HN 0.532 nan 8.150 nan 0.000 0.442 156 E N -0.430 119.700 120.200 -0.117 0.000 2.038 156 E HA -0.163 4.194 4.350 0.011 0.000 0.195 156 E C -0.254 176.314 176.600 -0.053 0.000 1.000 156 E CA 1.801 58.163 56.400 -0.065 0.000 0.803 156 E CB -1.607 28.058 29.700 -0.059 0.000 0.750 156 E HN 0.457 nan 8.360 nan 0.000 0.448 157 P HA -0.103 nan 4.420 nan 0.000 0.223 157 P C 1.239 178.527 177.300 -0.021 0.000 1.151 157 P CA 0.720 63.788 63.100 -0.053 0.000 0.787 157 P CB -0.135 31.521 31.700 -0.073 0.000 0.788 158 F N 2.202 122.001 119.950 -0.252 0.000 2.053 158 F HA 0.000 4.533 4.527 0.010 0.000 0.292 158 F C -0.924 174.821 175.800 -0.091 0.000 1.125 158 F CA 1.126 58.974 58.000 -0.252 0.000 1.193 158 F CB -1.729 37.012 39.000 -0.432 0.000 0.996 158 F HN -0.035 nan 8.300 nan 0.000 0.470 159 P HA -0.122 nan 4.420 nan 0.000 0.219 159 P C 2.100 179.344 177.300 -0.095 0.000 1.150 159 P CA 1.274 64.241 63.100 -0.222 0.000 0.814 159 P CB -0.207 31.449 31.700 -0.074 0.000 0.787 160 I N 0.110 120.652 120.570 -0.046 0.000 2.226 160 I HA -0.179 3.998 4.170 0.011 0.000 0.245 160 I C 2.519 178.661 176.117 0.042 0.000 1.100 160 I CA 1.493 62.800 61.300 0.012 0.000 1.374 160 I CB -0.482 37.512 38.000 -0.011 0.000 1.057 160 I HN -0.269 nan 8.210 nan 0.000 0.413 161 R N 0.036 120.525 120.500 -0.018 0.000 2.081 161 R HA -0.099 4.248 4.340 0.011 0.000 0.235 161 R C 2.313 178.587 176.300 -0.044 0.000 1.131 161 R CA 1.936 58.023 56.100 -0.021 0.000 0.960 161 R CB -0.359 29.928 30.300 -0.022 0.000 0.856 161 R HN 0.400 nan 8.270 nan 0.000 0.436 162 I N -0.420 120.081 120.570 -0.114 0.000 2.252 162 I HA -0.272 3.905 4.170 0.011 0.000 0.245 162 I C 2.034 178.130 176.117 -0.036 0.000 1.102 162 I CA 1.027 62.254 61.300 -0.121 0.000 1.385 162 I CB -0.253 37.603 38.000 -0.239 0.000 1.064 162 I HN 0.126 nan 8.210 nan 0.000 0.414 163 F N 1.549 121.439 119.950 -0.101 0.000 2.134 163 F HA -0.255 4.278 4.527 0.010 0.000 0.299 163 F C 2.503 178.284 175.800 -0.032 0.000 1.097 163 F CA 1.576 59.541 58.000 -0.059 0.000 1.264 163 F CB -0.123 38.847 39.000 -0.050 0.000 1.001 163 F HN -0.068 nan 8.300 nan 0.000 0.479 164 M N 0.143 119.729 119.600 -0.023 0.000 2.149 164 M HA -0.214 4.273 4.480 0.011 0.000 0.261 164 M C 2.300 178.501 176.300 -0.165 0.000 1.064 164 M CA 1.534 56.785 55.300 -0.082 0.000 1.102 164 M CB -1.626 30.988 32.600 0.023 0.000 1.369 164 M HN 0.267 nan 8.290 nan 0.000 0.408 165 L N -0.785 120.357 121.223 -0.134 0.000 2.027 165 L HA -0.187 4.159 4.340 0.011 0.000 0.206 165 L C 2.507 179.276 176.870 -0.167 0.000 1.074 165 L CA 0.878 55.647 54.840 -0.117 0.000 0.745 165 L CB -0.756 41.257 42.059 -0.077 0.000 0.898 165 L HN 0.234 nan 8.230 nan 0.000 0.433 166 L N -0.020 121.063 121.223 -0.233 0.000 2.012 166 L HA -0.211 4.136 4.340 0.011 0.000 0.210 166 L C 2.512 179.186 176.870 -0.327 0.000 1.073 166 L CA 1.426 56.112 54.840 -0.258 0.000 0.748 166 L CB -0.477 41.415 42.059 -0.279 0.000 0.891 166 L HN 0.264 nan 8.230 nan 0.000 0.431 167 A N -0.745 121.752 122.820 -0.539 0.000 2.251 167 A HA 0.274 4.601 4.320 0.011 0.000 0.209 167 A C 1.538 178.987 177.584 -0.224 0.000 1.187 167 A CA 0.539 52.296 52.037 -0.467 0.000 0.823 167 A CB -0.483 18.020 19.000 -0.829 0.000 0.846 167 A HN 0.493 nan 8.150 nan 0.000 0.486 168 G N -0.220 108.474 108.800 -0.176 0.000 2.356 168 G HA2 -0.232 3.735 3.960 0.011 0.000 0.296 168 G HA3 -0.232 3.735 3.960 0.011 0.000 0.296 168 G C -0.055 174.814 174.900 -0.052 0.000 1.022 168 G CA 0.639 45.684 45.100 -0.092 0.000 0.961 168 G HN 0.478 nan 8.290 nan 0.000 0.510 169 L N 0.726 121.924 121.223 -0.041 0.000 2.343 169 L HA 0.511 4.858 4.340 0.011 0.000 0.275 169 L C -1.414 175.485 176.870 0.049 0.000 1.056 169 L CA -2.377 52.490 54.840 0.044 0.000 0.804 169 L CB 1.499 43.636 42.059 0.129 0.000 1.203 169 L HN 0.002 nan 8.230 nan 0.000 0.440 170 P HA 0.041 nan 4.420 nan 0.000 0.275 170 P C 0.160 177.497 177.300 0.063 0.000 1.227 170 P CA -0.278 62.854 63.100 0.054 0.000 0.781 170 P CB 0.986 32.718 31.700 0.054 0.000 0.906 171 E N 1.911 122.135 120.200 0.041 0.000 2.130 171 E HA -0.238 4.118 4.350 0.011 0.000 0.196 171 E C 1.379 178.007 176.600 0.046 0.000 0.998 171 E CA 1.237 57.659 56.400 0.038 0.000 0.806 171 E CB 0.115 29.829 29.700 0.024 0.000 0.738 171 E HN 0.452 nan 8.360 nan 0.000 0.459 172 E N 0.279 120.507 120.200 0.047 0.000 2.409 172 E HA -0.176 4.181 4.350 0.011 0.000 0.198 172 E C 0.866 177.509 176.600 0.070 0.000 1.024 172 E CA 0.745 57.173 56.400 0.047 0.000 0.861 172 E CB -0.080 29.641 29.700 0.035 0.000 0.788 172 E HN 0.298 nan 8.360 nan 0.000 0.521 173 D N 0.866 121.326 120.400 0.101 0.000 2.347 173 D HA 0.086 4.733 4.640 0.011 0.000 0.215 173 D C 1.909 178.269 176.300 0.101 0.000 0.976 173 D CA 0.122 54.211 54.000 0.149 0.000 0.884 173 D CB -0.082 40.865 40.800 0.245 0.000 0.915 173 D HN 0.232 nan 8.370 nan 0.000 0.526 174 I N 1.693 122.304 120.570 0.069 0.000 2.118 174 I HA -0.231 3.945 4.170 0.011 0.000 0.241 174 I C -0.579 175.557 176.117 0.031 0.000 1.070 174 I CA 1.267 62.591 61.300 0.040 0.000 1.327 174 I CB -1.343 36.677 38.000 0.033 0.000 1.034 174 I HN 0.054 nan 8.210 nan 0.000 0.405 175 P HA -0.185 nan 4.420 nan 0.000 0.218 175 P C 1.368 178.724 177.300 0.093 0.000 1.149 175 P CA 1.734 64.866 63.100 0.054 0.000 0.817 175 P CB -0.175 31.551 31.700 0.045 0.000 0.785 176 H N -0.334 118.737 119.070 0.002 0.000 2.357 176 H HA -0.049 4.514 4.556 0.011 0.000 0.301 176 H C 1.800 177.123 175.328 -0.009 0.000 1.082 176 H CA 1.127 57.187 56.048 0.020 0.000 1.342 176 H CB -0.845 28.925 29.762 0.014 0.000 1.389 176 H HN -0.154 nan 8.280 nan 0.000 0.511 177 L N 0.694 121.802 121.223 -0.191 0.000 2.093 177 L HA -0.057 4.290 4.340 0.011 0.000 0.208 177 L C 2.232 178.966 176.870 -0.226 0.000 1.085 177 L CA 1.735 56.355 54.840 -0.366 0.000 0.755 177 L CB -0.805 41.049 42.059 -0.341 0.000 0.904 177 L HN 0.191 nan 8.230 nan 0.000 0.435 178 K N -1.198 119.137 120.400 -0.108 0.000 2.057 178 K HA -0.279 4.048 4.320 0.011 0.000 0.207 178 K C 2.228 178.788 176.600 -0.066 0.000 1.049 178 K CA 1.850 58.092 56.287 -0.074 0.000 0.931 178 K CB -0.829 31.657 32.500 -0.024 0.000 0.714 178 K HN 0.403 nan 8.250 nan 0.000 0.440 179 Y N 0.759 120.966 120.300 -0.155 0.000 2.128 179 Y HA -0.180 4.376 4.550 0.011 0.000 0.284 179 Y C 1.620 177.408 175.900 -0.186 0.000 1.154 179 Y CA 1.969 59.983 58.100 -0.144 0.000 1.149 179 Y CB -0.295 38.096 38.460 -0.114 0.000 0.976 179 Y HN 0.042 nan 8.280 nan 0.000 0.505 180 L N -0.227 120.755 121.223 -0.402 0.000 2.027 180 L HA -0.207 4.140 4.340 0.011 0.000 0.206 180 L C 2.675 179.326 176.870 -0.365 0.000 1.074 180 L CA 2.021 56.578 54.840 -0.472 0.000 0.745 180 L CB -1.157 40.666 42.059 -0.392 0.000 0.898 180 L HN 0.437 nan 8.230 nan 0.000 0.433 181 T N -3.979 110.408 114.554 -0.279 0.000 2.777 181 T HA -0.170 4.186 4.350 0.011 0.000 0.266 181 T C 1.530 176.106 174.700 -0.207 0.000 1.040 181 T CA 1.225 63.195 62.100 -0.216 0.000 1.141 181 T CB -0.394 68.366 68.868 -0.180 0.000 0.868 181 T HN 0.161 nan 8.240 nan 0.000 0.444 182 D N 1.240 121.519 120.400 -0.202 0.000 2.149 182 D HA -0.130 4.517 4.640 0.011 0.000 0.198 182 D C 2.179 178.349 176.300 -0.216 0.000 0.990 182 D CA 1.223 55.119 54.000 -0.173 0.000 0.839 182 D CB -0.487 40.235 40.800 -0.130 0.000 0.948 182 D HN 0.607 nan 8.370 nan 0.000 0.460 183 Q N -0.591 119.015 119.800 -0.323 0.000 2.170 183 Q HA -0.108 4.239 4.340 0.011 0.000 0.203 183 Q C 2.037 177.871 176.000 -0.277 0.000 0.976 183 Q CA 0.939 56.538 55.803 -0.339 0.000 0.858 183 Q CB 0.020 28.451 28.738 -0.513 0.000 0.907 183 Q HN 0.279 nan 8.270 nan 0.000 0.433 184 M N -0.810 118.618 119.600 -0.287 0.000 2.325 184 M HA -0.066 4.421 4.480 0.011 0.000 0.265 184 M C 1.793 177.932 176.300 -0.269 0.000 1.094 184 M CA 1.744 56.849 55.300 -0.325 0.000 1.161 184 M CB 0.266 32.659 32.600 -0.345 0.000 1.358 184 M HN 0.280 nan 8.290 nan 0.000 0.446 185 T N -2.498 111.941 114.554 -0.192 0.000 3.037 185 T HA 0.193 4.549 4.350 0.011 0.000 0.251 185 T C 0.587 175.228 174.700 -0.098 0.000 1.079 185 T CA -0.029 61.990 62.100 -0.136 0.000 1.067 185 T CB -0.025 68.784 68.868 -0.100 0.000 0.948 185 T HN 0.239 nan 8.240 nan 0.000 0.496 186 R N 2.600 123.037 120.500 -0.105 0.000 2.983 186 R HA 0.400 4.747 4.340 0.011 0.000 0.300 186 R C -2.747 173.502 176.300 -0.086 0.000 1.367 186 R CA -1.773 54.282 56.100 -0.075 0.000 1.564 186 R CB 0.473 30.735 30.300 -0.063 0.000 1.314 186 R HN 0.384 nan 8.270 nan 0.000 0.622 187 P HA 0.056 nan 4.420 nan 0.000 0.271 187 P C -0.446 176.809 177.300 -0.075 0.000 1.216 187 P CA -0.071 62.971 63.100 -0.097 0.000 0.776 187 P CB 1.170 32.813 31.700 -0.096 0.000 0.881 188 D N 0.477 120.837 120.400 -0.067 0.000 2.398 188 D HA 0.132 4.779 4.640 0.011 0.000 0.210 188 D C 1.283 177.555 176.300 -0.046 0.000 1.094 188 D CA 0.234 54.205 54.000 -0.049 0.000 0.839 188 D CB -0.274 40.504 40.800 -0.036 0.000 0.963 188 D HN 0.618 nan 8.370 nan 0.000 0.506 189 G N 0.559 109.327 108.800 -0.053 0.000 2.176 189 G HA2 -0.347 3.619 3.960 0.011 0.000 0.232 189 G HA3 -0.347 3.619 3.960 0.011 0.000 0.232 189 G C 1.165 176.047 174.900 -0.031 0.000 0.986 189 G CA 0.716 45.789 45.100 -0.045 0.000 0.643 189 G HN 0.646 nan 8.290 nan 0.000 0.522 190 S N -0.950 114.731 115.700 -0.030 0.000 2.461 190 S HA 0.492 4.969 4.470 0.011 0.000 0.228 190 S C 1.040 175.628 174.600 -0.019 0.000 1.005 190 S CA 0.963 59.151 58.200 -0.019 0.000 0.942 190 S CB 0.154 63.346 63.200 -0.014 0.000 0.776 190 S HN 0.508 nan 8.310 nan 0.000 0.514 191 M N 2.227 121.808 119.600 -0.032 0.000 2.530 191 M HA 0.345 4.831 4.480 0.011 0.000 0.307 191 M C -0.239 176.049 176.300 -0.020 0.000 1.161 191 M CA -0.636 54.646 55.300 -0.031 0.000 0.903 191 M CB 2.491 35.053 32.600 -0.062 0.000 1.711 191 M HN 0.274 nan 8.290 nan 0.000 0.451 192 T N -1.253 113.303 114.554 0.003 0.000 2.813 192 T HA 0.138 4.495 4.350 0.011 0.000 0.297 192 T C 0.838 175.572 174.700 0.057 0.000 1.036 192 T CA -0.324 61.801 62.100 0.042 0.000 1.044 192 T CB 0.602 69.506 68.868 0.060 0.000 0.993 192 T HN 0.599 nan 8.240 nan 0.000 0.535 193 F N 1.701 121.619 119.950 -0.053 0.000 2.091 193 F HA -0.069 4.464 4.527 0.010 0.000 0.299 193 F C 2.607 178.373 175.800 -0.056 0.000 1.103 193 F CA 2.066 60.030 58.000 -0.060 0.000 1.228 193 F CB -0.888 38.088 39.000 -0.040 0.000 0.984 193 F HN 0.765 nan 8.300 nan 0.000 0.477 194 A N -0.006 122.993 122.820 0.298 0.000 1.908 194 A HA -0.261 4.066 4.320 0.011 0.000 0.218 194 A C 2.056 179.659 177.584 0.031 0.000 1.181 194 A CA 2.102 54.244 52.037 0.176 0.000 0.627 194 A CB -0.981 18.111 19.000 0.153 0.000 0.818 194 A HN 0.594 nan 8.150 nan 0.000 0.445 195 E N -0.454 119.753 120.200 0.011 0.000 2.077 195 E HA -0.087 4.269 4.350 0.011 0.000 0.193 195 E C 2.335 178.886 176.600 -0.081 0.000 0.989 195 E CA 0.993 57.382 56.400 -0.017 0.000 0.800 195 E CB -0.293 29.402 29.700 -0.007 0.000 0.746 195 E HN 0.628 nan 8.360 nan 0.000 0.452 196 A N 1.561 124.289 122.820 -0.154 0.000 1.902 196 A HA -0.234 4.092 4.320 0.011 0.000 0.217 196 A C 2.055 179.467 177.584 -0.287 0.000 1.181 196 A CA 1.587 53.482 52.037 -0.237 0.000 0.623 196 A CB -0.373 18.442 19.000 -0.309 0.000 0.818 196 A HN 0.064 nan 8.150 nan 0.000 0.443 197 K N -0.534 119.649 120.400 -0.362 0.000 2.026 197 K HA -0.189 4.137 4.320 0.011 0.000 0.208 197 K C 1.843 178.213 176.600 -0.384 0.000 1.048 197 K CA 1.561 57.577 56.287 -0.452 0.000 0.929 197 K CB -0.130 32.106 32.500 -0.440 0.000 0.713 197 K HN 0.361 nan 8.250 nan 0.000 0.439 198 E N 0.401 120.519 120.200 -0.138 0.000 2.077 198 E HA -0.176 4.181 4.350 0.011 0.000 0.193 198 E C 1.935 178.572 176.600 0.063 0.000 0.989 198 E CA 1.198 57.626 56.400 0.046 0.000 0.800 198 E CB -0.329 29.424 29.700 0.088 0.000 0.746 198 E HN 0.433 nan 8.360 nan 0.000 0.452 199 A N 1.223 124.041 122.820 -0.004 0.000 1.908 199 A HA -0.178 4.149 4.320 0.011 0.000 0.218 199 A C 2.271 179.882 177.584 0.044 0.000 1.181 199 A CA 1.427 53.480 52.037 0.026 0.000 0.627 199 A CB -0.633 18.350 19.000 -0.028 0.000 0.818 199 A HN 0.250 nan 8.150 nan 0.000 0.445 200 L N -1.586 119.612 121.223 -0.042 0.000 2.017 200 L HA -0.133 4.213 4.340 0.011 0.000 0.208 200 L C 2.303 179.291 176.870 0.196 0.000 1.073 200 L CA 1.876 56.716 54.840 0.001 0.000 0.745 200 L CB -0.837 41.161 42.059 -0.102 0.000 0.894 200 L HN 0.453 nan 8.230 nan 0.000 0.432 201 Y N 0.277 120.644 120.300 0.113 0.000 2.207 201 Y HA -0.239 4.317 4.550 0.011 0.000 0.287 201 Y C 2.478 178.447 175.900 0.115 0.000 1.156 201 Y CA 1.159 59.328 58.100 0.114 0.000 1.182 201 Y CB -1.100 37.419 38.460 0.099 0.000 0.979 201 Y HN 0.327 nan 8.280 nan 0.000 0.521 202 D N -1.464 119.103 120.400 0.278 0.000 2.178 202 D HA -0.217 4.429 4.640 0.011 0.000 0.201 202 D C 2.025 178.458 176.300 0.222 0.000 0.980 202 D CA 1.118 55.242 54.000 0.206 0.000 0.842 202 D CB -0.618 40.290 40.800 0.180 0.000 0.948 202 D HN 0.456 nan 8.370 nan 0.000 0.472 203 Y N 0.933 121.324 120.300 0.151 0.000 2.220 203 Y HA -0.060 4.497 4.550 0.011 0.000 0.291 203 Y C 2.067 178.043 175.900 0.127 0.000 1.129 203 Y CA 1.182 59.376 58.100 0.156 0.000 1.161 203 Y CB -0.200 38.358 38.460 0.163 0.000 0.997 203 Y HN -0.107 nan 8.280 nan 0.000 0.522 204 L N -0.528 120.813 121.223 0.196 0.000 2.131 204 L HA -0.139 4.208 4.340 0.011 0.000 0.206 204 L C 2.320 179.188 176.870 -0.002 0.000 1.087 204 L CA 0.833 55.728 54.840 0.091 0.000 0.767 204 L CB -0.427 41.759 42.059 0.213 0.000 0.917 204 L HN 0.261 nan 8.230 nan 0.000 0.441 205 I N 0.471 121.057 120.570 0.026 0.000 2.118 205 I HA -0.239 3.938 4.170 0.011 0.000 0.241 205 I C -0.224 175.873 176.117 -0.034 0.000 1.070 205 I CA 1.668 62.963 61.300 -0.007 0.000 1.327 205 I CB -1.499 36.508 38.000 0.012 0.000 1.034 205 I HN 0.237 nan 8.210 nan 0.000 0.405 206 P HA -0.151 nan 4.420 nan 0.000 0.217 206 P C 1.860 179.112 177.300 -0.081 0.000 1.150 206 P CA 1.751 64.814 63.100 -0.061 0.000 0.832 206 P CB -0.113 31.546 31.700 -0.069 0.000 0.787 207 I N -0.880 119.616 120.570 -0.123 0.000 2.315 207 I HA -0.181 3.995 4.170 0.011 0.000 0.248 207 I C 2.605 178.685 176.117 -0.062 0.000 1.117 207 I CA 1.115 62.347 61.300 -0.114 0.000 1.404 207 I CB -0.537 37.361 38.000 -0.170 0.000 1.071 207 I HN -0.183 nan 8.210 nan 0.000 0.419 208 I N 0.656 121.197 120.570 -0.047 0.000 2.226 208 I HA -0.298 3.878 4.170 0.011 0.000 0.245 208 I C 2.671 178.771 176.117 -0.029 0.000 1.100 208 I CA 1.463 62.746 61.300 -0.029 0.000 1.374 208 I CB -0.354 37.631 38.000 -0.024 0.000 1.057 208 I HN 0.298 nan 8.210 nan 0.000 0.413 209 E N 0.870 121.051 120.200 -0.032 0.000 2.058 209 E HA -0.305 4.051 4.350 0.011 0.000 0.194 209 E C 2.180 178.764 176.600 -0.027 0.000 0.997 209 E CA 1.566 57.950 56.400 -0.027 0.000 0.801 209 E CB -0.018 29.667 29.700 -0.025 0.000 0.746 209 E HN 0.530 nan 8.360 nan 0.000 0.450 210 Q N -0.195 119.585 119.800 -0.033 0.000 2.124 210 Q HA -0.123 4.223 4.340 0.011 0.000 0.202 210 Q C 2.127 178.111 176.000 -0.027 0.000 0.977 210 Q CA 1.528 57.313 55.803 -0.031 0.000 0.850 210 Q CB -0.015 28.700 28.738 -0.038 0.000 0.901 210 Q HN 0.172 nan 8.270 nan 0.000 0.429 211 R N -0.366 120.118 120.500 -0.028 0.000 2.300 211 R HA 0.117 4.464 4.340 0.011 0.000 0.199 211 R C 1.833 178.121 176.300 -0.020 0.000 0.920 211 R CA 0.117 56.203 56.100 -0.024 0.000 1.046 211 R CB 0.250 30.535 30.300 -0.026 0.000 0.984 211 R HN 0.099 nan 8.270 nan 0.000 0.493 212 R N 0.191 120.680 120.500 -0.019 0.000 2.127 212 R HA -0.030 4.317 4.340 0.011 0.000 0.217 212 R C 2.175 178.466 176.300 -0.016 0.000 1.074 212 R CA 0.860 56.950 56.100 -0.017 0.000 0.991 212 R CB 0.084 30.375 30.300 -0.015 0.000 0.895 212 R HN 0.191 nan 8.270 nan 0.000 0.450 213 Q N 1.033 120.823 119.800 -0.017 0.000 2.062 213 Q HA -0.045 4.301 4.340 0.011 0.000 0.196 213 Q C -0.076 175.915 176.000 -0.016 0.000 0.967 213 Q CA 1.217 57.011 55.803 -0.015 0.000 0.832 213 Q CB 0.488 29.216 28.738 -0.015 0.000 0.899 213 Q HN 0.052 nan 8.270 nan 0.000 0.442 214 K N 2.024 122.414 120.400 -0.017 0.000 2.624 214 K HA 0.372 4.699 4.320 0.011 0.000 0.200 214 K C -2.545 174.044 176.600 -0.019 0.000 1.036 214 K CA -1.643 54.633 56.287 -0.017 0.000 1.029 214 K CB 1.770 34.260 32.500 -0.017 0.000 1.317 214 K HN 0.193 nan 8.250 nan 0.000 0.555 215 P HA 0.077 nan 4.420 nan 0.000 0.272 215 P C 0.021 177.309 177.300 -0.021 0.000 1.223 215 P CA -0.053 63.035 63.100 -0.020 0.000 0.784 215 P CB 1.365 33.054 31.700 -0.019 0.000 0.923 216 G N 0.148 108.934 108.800 -0.024 0.000 3.039 216 G HA2 0.475 4.441 3.960 0.011 0.000 0.159 216 G HA3 0.475 4.441 3.960 0.011 0.000 0.159 216 G C 0.178 175.062 174.900 -0.027 0.000 1.284 216 G CA -0.088 44.996 45.100 -0.025 0.000 0.996 216 G HN 0.498 nan 8.290 nan 0.000 0.592 217 T N -1.199 113.337 114.554 -0.030 0.000 3.132 217 T HA 0.223 4.580 4.350 0.011 0.000 0.274 217 T C 0.228 174.903 174.700 -0.041 0.000 1.011 217 T CA 0.205 62.286 62.100 -0.032 0.000 0.899 217 T CB -0.247 68.604 68.868 -0.028 0.000 1.089 217 T HN 0.558 nan 8.240 nan 0.000 0.543 218 D N 1.045 121.416 120.400 -0.048 0.000 2.371 218 D HA 0.318 4.964 4.640 0.011 0.000 0.242 218 D C 1.450 177.710 176.300 -0.067 0.000 1.218 218 D CA -0.156 53.802 54.000 -0.069 0.000 0.945 218 D CB 1.357 42.111 40.800 -0.077 0.000 1.137 218 D HN 0.107 nan 8.370 nan 0.000 0.464 219 A N 1.043 123.807 122.820 -0.094 0.000 1.972 219 A HA -0.138 4.188 4.320 0.011 0.000 0.219 219 A C 2.353 179.916 177.584 -0.036 0.000 1.169 219 A CA 1.038 53.033 52.037 -0.069 0.000 0.635 219 A CB -0.724 18.218 19.000 -0.097 0.000 0.810 219 A HN 0.656 nan 8.150 nan 0.000 0.446 220 I N -0.596 119.949 120.570 -0.042 0.000 2.202 220 I HA -0.191 3.985 4.170 0.011 0.000 0.242 220 I C 2.668 178.778 176.117 -0.011 0.000 1.091 220 I CA 1.302 62.598 61.300 -0.006 0.000 1.368 220 I CB -0.336 37.665 38.000 0.002 0.000 1.058 220 I HN 0.210 nan 8.210 nan 0.000 0.410 221 S N 0.971 116.657 115.700 -0.023 0.000 2.370 221 S HA -0.158 4.318 4.470 0.011 0.000 0.226 221 S C 2.011 176.600 174.600 -0.018 0.000 1.033 221 S CA 1.433 59.620 58.200 -0.022 0.000 1.011 221 S CB -0.343 62.841 63.200 -0.027 0.000 0.852 221 S HN 0.325 nan 8.310 nan 0.000 0.457 222 I N 0.769 121.328 120.570 -0.019 0.000 2.202 222 I HA -0.131 4.045 4.170 0.011 0.000 0.242 222 I C 2.218 178.330 176.117 -0.009 0.000 1.091 222 I CA 0.847 62.137 61.300 -0.017 0.000 1.368 222 I CB -0.462 37.527 38.000 -0.019 0.000 1.058 222 I HN 0.141 nan 8.210 nan 0.000 0.410 223 V N 1.109 121.024 119.914 0.002 0.000 2.261 223 V HA -0.301 3.826 4.120 0.011 0.000 0.246 223 V C 2.646 178.748 176.094 0.014 0.000 1.047 223 V CA 2.133 64.443 62.300 0.016 0.000 1.015 223 V CB -0.952 30.892 31.823 0.034 0.000 0.642 223 V HN 0.511 nan 8.190 nan 0.000 0.446 224 A N -0.276 122.548 122.820 0.007 0.000 2.121 224 A HA -0.124 4.202 4.320 0.011 0.000 0.218 224 A C 1.713 179.295 177.584 -0.004 0.000 1.154 224 A CA 1.477 53.516 52.037 0.003 0.000 0.679 224 A CB -0.385 18.613 19.000 -0.004 0.000 0.795 224 A HN 0.627 nan 8.150 nan 0.000 0.458 225 N N -0.126 118.568 118.700 -0.009 0.000 2.234 225 N HA 0.117 4.864 4.740 0.011 0.000 0.227 225 N C 0.660 176.157 175.510 -0.022 0.000 1.151 225 N CA 0.482 53.523 53.050 -0.015 0.000 0.865 225 N CB 0.668 39.145 38.487 -0.017 0.000 1.066 225 N HN 0.378 nan 8.380 nan 0.000 0.515 226 G N 0.852 109.639 108.800 -0.022 0.000 2.572 226 G HA2 0.287 4.253 3.960 0.011 0.000 0.261 226 G HA3 0.287 4.253 3.960 0.011 0.000 0.261 226 G C -0.142 174.724 174.900 -0.058 0.000 1.197 226 G CA -0.265 44.812 45.100 -0.039 0.000 0.870 226 G HN 0.210 nan 8.290 nan 0.000 0.548 227 Q N -1.376 118.377 119.800 -0.079 0.000 2.312 227 Q HA 0.626 4.973 4.340 0.011 0.000 0.263 227 Q C -0.708 175.192 176.000 -0.166 0.000 0.995 227 Q CA -1.037 54.706 55.803 -0.101 0.000 0.853 227 Q CB 2.275 30.966 28.738 -0.078 0.000 1.300 227 Q HN 0.563 nan 8.270 nan 0.000 0.448 228 V N -0.965 118.815 119.914 -0.223 0.000 2.841 228 V HA 0.490 4.617 4.120 0.011 0.000 0.310 228 V C -0.265 175.662 176.094 -0.279 0.000 1.090 228 V CA -1.253 60.822 62.300 -0.375 0.000 0.930 228 V CB 1.792 33.134 31.823 -0.802 0.000 1.014 228 V HN 0.924 nan 8.190 nan 0.000 0.425 229 N N 2.333 120.884 118.700 -0.248 0.000 2.701 229 N HA -0.230 4.517 4.740 0.011 0.000 0.250 229 N C 1.248 176.703 175.510 -0.092 0.000 1.046 229 N CA 2.041 55.005 53.050 -0.144 0.000 0.733 229 N CB -1.128 37.290 38.487 -0.114 0.000 0.973 229 N HN 2.142 nan 8.380 nan 0.000 0.541 230 G N -1.682 107.064 108.800 -0.089 0.000 2.176 230 G HA2 -0.326 3.641 3.960 0.011 0.000 0.232 230 G HA3 -0.326 3.641 3.960 0.011 0.000 0.232 230 G C 0.097 174.965 174.900 -0.053 0.000 0.986 230 G CA 0.745 45.809 45.100 -0.060 0.000 0.643 230 G HN 0.857 nan 8.290 nan 0.000 0.522 231 R N -1.354 119.107 120.500 -0.065 0.000 2.766 231 R HA 0.784 5.131 4.340 0.011 0.000 0.270 231 R C -3.466 172.799 176.300 -0.058 0.000 1.035 231 R CA -2.255 53.816 56.100 -0.048 0.000 0.911 231 R CB -0.476 29.806 30.300 -0.030 0.000 1.243 231 R HN 0.072 nan 8.270 nan 0.000 0.460 232 P HA 0.236 nan 4.420 nan 0.000 0.278 232 P C -0.269 177.016 177.300 -0.026 0.000 1.238 232 P CA -0.520 62.558 63.100 -0.037 0.000 0.794 232 P CB 0.547 32.233 31.700 -0.023 0.000 0.955 233 I N 1.985 122.539 120.570 -0.025 0.000 2.752 233 I HA 0.008 4.185 4.170 0.011 0.000 0.287 233 I C 0.790 176.926 176.117 0.032 0.000 1.188 233 I CA 0.353 61.665 61.300 0.020 0.000 1.427 233 I CB 0.598 38.618 38.000 0.035 0.000 1.365 233 I HN 0.440 nan 8.210 nan 0.000 0.585 234 T N 2.406 116.994 114.554 0.057 0.000 2.849 234 T HA 0.172 4.528 4.350 0.011 0.000 0.284 234 T C 1.076 175.786 174.700 0.016 0.000 1.004 234 T CA -0.435 61.683 62.100 0.030 0.000 1.021 234 T CB 1.526 70.412 68.868 0.030 0.000 1.013 234 T HN 0.660 nan 8.240 nan 0.000 0.527 235 S N 0.418 116.116 115.700 -0.004 0.000 2.383 235 S HA -0.131 4.345 4.470 0.011 0.000 0.229 235 S C 1.685 176.259 174.600 -0.043 0.000 1.030 235 S CA 1.628 59.816 58.200 -0.020 0.000 1.002 235 S CB -0.677 62.508 63.200 -0.024 0.000 0.829 235 S HN 0.978 nan 8.310 nan 0.000 0.467 236 D N 0.893 121.264 120.400 -0.048 0.000 2.097 236 D HA -0.144 4.503 4.640 0.011 0.000 0.195 236 D C 1.913 178.157 176.300 -0.093 0.000 0.989 236 D CA 1.409 55.355 54.000 -0.090 0.000 0.827 236 D CB -0.101 40.660 40.800 -0.065 0.000 0.966 236 D HN 0.441 nan 8.370 nan 0.000 0.456 237 E N -0.191 119.993 120.200 -0.026 0.000 2.077 237 E HA -0.133 4.223 4.350 0.011 0.000 0.193 237 E C 2.178 178.785 176.600 0.011 0.000 0.989 237 E CA 0.967 57.367 56.400 0.001 0.000 0.800 237 E CB -0.211 29.581 29.700 0.152 0.000 0.746 237 E HN 0.385 nan 8.360 nan 0.000 0.452 238 A N 1.756 124.591 122.820 0.024 0.000 1.908 238 A HA -0.281 4.046 4.320 0.011 0.000 0.218 238 A C 2.076 179.644 177.584 -0.026 0.000 1.181 238 A CA 1.807 53.855 52.037 0.017 0.000 0.627 238 A CB -0.464 18.543 19.000 0.012 0.000 0.818 238 A HN 0.099 nan 8.150 nan 0.000 0.445 239 K N -0.385 119.965 120.400 -0.084 0.000 2.057 239 K HA -0.164 4.162 4.320 0.011 0.000 0.207 239 K C 2.204 178.717 176.600 -0.144 0.000 1.049 239 K CA 1.527 57.728 56.287 -0.144 0.000 0.931 239 K CB -0.189 32.137 32.500 -0.289 0.000 0.714 239 K HN 0.450 nan 8.250 nan 0.000 0.440 240 R N 0.092 120.496 120.500 -0.160 0.000 2.148 240 R HA -0.051 4.296 4.340 0.011 0.000 0.227 240 R C 2.371 178.612 176.300 -0.097 0.000 1.103 240 R CA 1.511 57.591 56.100 -0.033 0.000 0.983 240 R CB -0.177 30.104 30.300 -0.033 0.000 0.874 240 R HN 0.340 nan 8.270 nan 0.000 0.451 241 M N -0.272 119.279 119.600 -0.081 0.000 2.193 241 M HA -0.125 4.361 4.480 0.011 0.000 0.265 241 M C 1.804 178.040 176.300 -0.107 0.000 1.071 241 M CA 1.481 56.739 55.300 -0.069 0.000 1.140 241 M CB 0.041 32.659 32.600 0.030 0.000 1.369 241 M HN 0.216 nan 8.290 nan 0.000 0.423 242 C N 0.778 120.043 119.300 -0.057 0.000 2.422 242 C HA -0.046 4.420 4.460 0.011 0.000 0.279 242 C C 2.749 177.669 174.990 -0.117 0.000 1.305 242 C CA 0.937 59.954 59.018 -0.002 0.000 1.757 242 C CB -1.914 25.870 27.740 0.074 0.000 1.962 242 C HN 0.818 nan 8.230 nan 0.000 0.499 243 G N 0.486 109.124 108.800 -0.271 0.000 2.446 243 G HA2 -0.240 3.727 3.960 0.011 0.000 0.217 243 G HA3 -0.240 3.727 3.960 0.011 0.000 0.217 243 G C 1.509 175.811 174.900 -0.997 0.000 1.168 243 G CA 1.133 45.863 45.100 -0.615 0.000 0.771 243 G HN 0.469 nan 8.290 nan 0.000 0.551 244 L N 0.479 121.032 121.223 -1.118 0.000 2.056 244 L HA 0.136 4.483 4.340 0.011 0.000 0.207 244 L C 2.715 179.463 176.870 -0.204 0.000 1.078 244 L CA 1.297 55.830 54.840 -0.512 0.000 0.749 244 L CB -0.436 41.506 42.059 -0.194 0.000 0.901 244 L HN 0.220 nan 8.230 nan 0.000 0.433 245 L N -1.202 119.928 121.223 -0.155 0.000 2.083 245 L HA -0.214 4.133 4.340 0.011 0.000 0.209 245 L C 2.463 179.171 176.870 -0.270 0.000 1.083 245 L CA 1.038 55.865 54.840 -0.023 0.000 0.752 245 L CB -0.733 41.425 42.059 0.165 0.000 0.899 245 L HN 0.386 nan 8.230 nan 0.000 0.433 246 L N 0.214 121.086 121.223 -0.585 0.000 1.988 246 L HA -0.131 4.215 4.340 0.011 0.000 0.207 246 L C 2.471 178.969 176.870 -0.621 0.000 1.071 246 L CA 2.150 56.273 54.840 -1.195 0.000 0.744 246 L CB -0.535 41.066 42.059 -0.763 0.000 0.893 246 L HN 0.159 nan 8.230 nan 0.000 0.433 247 V N -2.365 117.371 119.914 -0.298 0.000 2.719 247 V HA 0.145 4.272 4.120 0.011 0.000 0.252 247 V C 2.315 178.387 176.094 -0.037 0.000 1.065 247 V CA 1.198 63.432 62.300 -0.110 0.000 1.086 247 V CB -1.720 30.151 31.823 0.081 0.000 0.700 247 V HN 0.435 nan 8.190 nan 0.000 0.467 248 G N 0.925 109.715 108.800 -0.017 0.000 2.450 248 G HA2 -0.069 3.898 3.960 0.011 0.000 0.220 248 G HA3 -0.069 3.898 3.960 0.011 0.000 0.220 248 G C 1.395 176.317 174.900 0.036 0.000 1.130 248 G CA 0.793 45.925 45.100 0.053 0.000 0.760 248 G HN 0.824 nan 8.290 nan 0.000 0.557 249 G N -0.455 108.338 108.800 -0.011 0.000 3.088 249 G HA2 0.363 4.330 3.960 0.011 0.000 0.217 249 G HA3 0.363 4.330 3.960 0.011 0.000 0.217 249 G C 1.322 176.224 174.900 0.003 0.000 1.159 249 G CA -0.154 44.953 45.100 0.013 0.000 0.760 249 G HN 0.374 nan 8.290 nan 0.000 0.550 250 L N -0.308 120.901 121.223 -0.024 0.000 2.255 250 L HA 0.177 4.524 4.340 0.011 0.000 0.196 250 L C 2.142 179.017 176.870 0.008 0.000 1.202 250 L CA 0.434 55.258 54.840 -0.027 0.000 0.819 250 L CB -0.490 41.525 42.059 -0.074 0.000 1.006 250 L HN -0.074 nan 8.230 nan 0.000 0.480 251 D N 0.244 120.644 120.400 0.001 0.000 2.149 251 D HA -0.165 4.481 4.640 0.011 0.000 0.198 251 D C 2.155 178.483 176.300 0.048 0.000 0.990 251 D CA 1.940 55.946 54.000 0.010 0.000 0.839 251 D CB -0.323 40.473 40.800 -0.006 0.000 0.948 251 D HN 0.449 nan 8.370 nan 0.000 0.460 252 T N -1.210 113.383 114.554 0.065 0.000 2.652 252 T HA -0.149 4.208 4.350 0.011 0.000 0.267 252 T C 2.211 177.012 174.700 0.168 0.000 1.039 252 T CA 1.421 63.581 62.100 0.101 0.000 1.153 252 T CB -0.895 68.025 68.868 0.087 0.000 0.863 252 T HN 0.001 nan 8.240 nan 0.000 0.428 253 V N 1.365 121.376 119.914 0.162 0.000 2.358 253 V HA -0.119 4.008 4.120 0.011 0.000 0.246 253 V C 2.978 179.216 176.094 0.239 0.000 1.047 253 V CA 1.318 63.760 62.300 0.236 0.000 1.035 253 V CB -0.749 31.192 31.823 0.197 0.000 0.658 253 V HN 0.386 nan 8.190 nan 0.000 0.452 254 V N 0.945 120.944 119.914 0.142 0.000 2.287 254 V HA -0.253 3.873 4.120 0.011 0.000 0.248 254 V C 2.284 178.408 176.094 0.050 0.000 1.053 254 V CA 2.353 64.707 62.300 0.090 0.000 1.027 254 V CB -0.819 31.017 31.823 0.021 0.000 0.646 254 V HN 0.586 nan 8.190 nan 0.000 0.447 255 N N -0.576 118.135 118.700 0.018 0.000 2.250 255 N HA -0.081 4.666 4.740 0.011 0.000 0.181 255 N C 1.581 177.026 175.510 -0.110 0.000 1.017 255 N CA 1.123 54.085 53.050 -0.146 0.000 0.866 255 N CB -0.474 37.947 38.487 -0.110 0.000 0.985 255 N HN 0.516 nan 8.380 nan 0.000 0.429 256 F N 1.872 121.858 119.950 0.059 0.000 2.113 256 F HA 0.029 4.563 4.527 0.011 0.000 0.297 256 F C 1.930 177.796 175.800 0.110 0.000 1.103 256 F CA 0.924 59.026 58.000 0.170 0.000 1.248 256 F CB -0.369 38.707 39.000 0.125 0.000 0.999 256 F HN -0.099 nan 8.300 nan 0.000 0.475 257 L N -0.439 120.809 121.223 0.043 0.000 2.043 257 L HA -0.285 4.062 4.340 0.011 0.000 0.212 257 L C 2.520 179.313 176.870 -0.128 0.000 1.075 257 L CA 1.632 56.477 54.840 0.007 0.000 0.752 257 L CB -1.051 41.219 42.059 0.353 0.000 0.891 257 L HN 0.115 nan 8.230 nan 0.000 0.432 258 S N -0.480 115.183 115.700 -0.061 0.000 2.368 258 S HA -0.123 4.354 4.470 0.011 0.000 0.225 258 S C 1.768 176.128 174.600 -0.400 0.000 1.030 258 S CA 1.207 59.304 58.200 -0.172 0.000 0.999 258 S CB -0.361 62.734 63.200 -0.176 0.000 0.844 258 S HN 0.210 nan 8.310 nan 0.000 0.459 259 F N 2.235 121.930 119.950 -0.425 0.000 2.134 259 F HA -0.083 4.451 4.527 0.011 0.000 0.299 259 F C 2.772 178.029 175.800 -0.905 0.000 1.097 259 F CA 0.825 58.431 58.000 -0.658 0.000 1.264 259 F CB -1.013 37.598 39.000 -0.648 0.000 1.001 259 F HN 0.100 nan 8.300 nan 0.000 0.479 260 S N -0.470 114.834 115.700 -0.661 0.000 2.368 260 S HA -0.161 4.316 4.470 0.011 0.000 0.224 260 S C 2.101 176.475 174.600 -0.376 0.000 1.029 260 S CA 1.120 58.987 58.200 -0.555 0.000 0.988 260 S CB -0.212 62.649 63.200 -0.565 0.000 0.838 260 S HN 0.190 nan 8.310 nan 0.000 0.462 261 M N 1.172 120.451 119.600 -0.535 0.000 2.254 261 M HA 0.026 4.513 4.480 0.011 0.000 0.265 261 M C 2.176 178.275 176.300 -0.335 0.000 1.066 261 M CA 1.038 55.960 55.300 -0.631 0.000 1.123 261 M CB -1.159 30.572 32.600 -1.450 0.000 1.388 261 M HN 0.426 nan 8.290 nan 0.000 0.425 262 E N -0.025 120.001 120.200 -0.291 0.000 2.051 262 E HA -0.236 4.121 4.350 0.011 0.000 0.192 262 E C 1.979 178.522 176.600 -0.095 0.000 0.991 262 E CA 1.249 57.567 56.400 -0.137 0.000 0.799 262 E CB -0.169 29.491 29.700 -0.067 0.000 0.748 262 E HN 0.353 nan 8.360 nan 0.000 0.449 263 F N 1.409 121.186 119.950 -0.289 0.000 2.075 263 F HA -0.160 4.374 4.527 0.011 0.000 0.297 263 F C 1.980 177.712 175.800 -0.114 0.000 1.113 263 F CA 1.433 59.320 58.000 -0.190 0.000 1.218 263 F CB -0.328 38.532 39.000 -0.234 0.000 0.984 263 F HN -0.007 nan 8.300 nan 0.000 0.472 264 L N 0.029 121.149 121.223 -0.172 0.000 2.083 264 L HA -0.187 4.159 4.340 0.011 0.000 0.209 264 L C 2.777 179.411 176.870 -0.395 0.000 1.083 264 L CA 1.100 55.798 54.840 -0.236 0.000 0.752 264 L CB -1.208 40.868 42.059 0.028 0.000 0.899 264 L HN 0.287 nan 8.230 nan 0.000 0.433 265 A N -0.009 122.660 122.820 -0.252 0.000 1.972 265 A HA -0.189 4.137 4.320 0.011 0.000 0.219 265 A C 2.238 179.656 177.584 -0.277 0.000 1.169 265 A CA 1.495 53.348 52.037 -0.306 0.000 0.635 265 A CB -0.244 18.787 19.000 0.052 0.000 0.810 265 A HN 0.333 nan 8.150 nan 0.000 0.446 266 K N -0.847 119.395 120.400 -0.264 0.000 2.426 266 K HA 0.120 4.446 4.320 0.011 0.000 0.193 266 K C 0.258 176.680 176.600 -0.297 0.000 1.028 266 K CA 0.492 56.645 56.287 -0.223 0.000 1.047 266 K CB 0.266 32.679 32.500 -0.145 0.000 0.821 266 K HN 0.241 nan 8.250 nan 0.000 0.513 267 S N 1.092 116.527 115.700 -0.441 0.000 2.158 267 S HA 0.258 4.735 4.470 0.011 0.000 0.160 267 S C -2.292 172.163 174.600 -0.242 0.000 1.693 267 S CA -1.774 56.199 58.200 -0.378 0.000 1.251 267 S CB 0.649 63.441 63.200 -0.680 0.000 1.153 267 S HN -0.112 nan 8.310 nan 0.000 0.439 268 P HA -0.139 nan 4.420 nan 0.000 0.217 268 P C 1.278 178.518 177.300 -0.099 0.000 1.151 268 P CA 1.120 64.126 63.100 -0.158 0.000 0.849 268 P CB 0.234 31.862 31.700 -0.120 0.000 0.787 269 E N -1.575 118.574 120.200 -0.084 0.000 2.150 269 E HA -0.168 4.189 4.350 0.011 0.000 0.193 269 E C 1.954 178.480 176.600 -0.123 0.000 0.985 269 E CA 1.235 57.574 56.400 -0.103 0.000 0.814 269 E CB -0.848 28.773 29.700 -0.131 0.000 0.752 269 E HN 0.502 nan 8.360 nan 0.000 0.466 270 H N 0.071 119.107 119.070 -0.057 0.000 2.395 270 H HA 0.125 4.687 4.556 0.010 0.000 0.299 270 H C 2.223 177.665 175.328 0.190 0.000 1.070 270 H CA 1.079 57.178 56.048 0.086 0.000 1.356 270 H CB 0.198 29.994 29.762 0.056 0.000 1.401 270 H HN -0.024 nan 8.280 nan 0.000 0.524 271 R N 0.215 120.791 120.500 0.127 0.000 2.080 271 R HA -0.201 4.146 4.340 0.011 0.000 0.236 271 R C 2.261 178.602 176.300 0.068 0.000 1.137 271 R CA 1.686 57.823 56.100 0.062 0.000 0.943 271 R CB -0.222 30.015 30.300 -0.105 0.000 0.846 271 R HN 0.249 nan 8.270 nan 0.000 0.431 272 Q N 1.027 120.841 119.800 0.023 0.000 2.135 272 Q HA -0.207 4.139 4.340 0.011 0.000 0.204 272 Q C 1.757 177.785 176.000 0.046 0.000 0.981 272 Q CA 1.858 57.673 55.803 0.019 0.000 0.856 272 Q CB -0.144 28.589 28.738 -0.009 0.000 0.902 272 Q HN 0.337 nan 8.270 nan 0.000 0.425 273 E N -0.650 119.593 120.200 0.072 0.000 2.070 273 E HA -0.206 4.151 4.350 0.011 0.000 0.197 273 E C 1.684 178.357 176.600 0.122 0.000 1.004 273 E CA 1.505 57.971 56.400 0.110 0.000 0.805 273 E CB -0.172 29.636 29.700 0.180 0.000 0.744 273 E HN 0.457 nan 8.360 nan 0.000 0.451 274 L N 0.287 121.594 121.223 0.140 0.000 2.313 274 L HA -0.039 4.308 4.340 0.011 0.000 0.214 274 L C 2.337 179.242 176.870 0.057 0.000 1.119 274 L CA 0.206 55.091 54.840 0.076 0.000 0.809 274 L CB -0.129 41.959 42.059 0.048 0.000 0.933 274 L HN 0.218 nan 8.230 nan 0.000 0.449 275 I N -0.114 120.494 120.570 0.062 0.000 2.233 275 I HA -0.226 3.950 4.170 0.011 0.000 0.243 275 I C 2.306 178.444 176.117 0.036 0.000 1.093 275 I CA 1.356 62.684 61.300 0.047 0.000 1.380 275 I CB -0.069 37.957 38.000 0.043 0.000 1.067 275 I HN 0.228 nan 8.210 nan 0.000 0.413 276 E N 0.101 120.323 120.200 0.036 0.000 2.285 276 E HA -0.091 4.266 4.350 0.011 0.000 0.194 276 E C 0.867 177.485 176.600 0.031 0.000 0.997 276 E CA 0.442 56.859 56.400 0.029 0.000 0.845 276 E CB 0.268 29.984 29.700 0.027 0.000 0.782 276 E HN 0.143 nan 8.360 nan 0.000 0.491 277 R N 0.371 120.894 120.500 0.038 0.000 2.681 277 R HA 0.119 4.466 4.340 0.011 0.000 0.277 277 R C -2.121 174.197 176.300 0.029 0.000 1.563 277 R CA -1.194 54.928 56.100 0.037 0.000 1.673 277 R CB 0.731 31.061 30.300 0.050 0.000 1.258 277 R HN -0.043 nan 8.270 nan 0.000 0.650 278 P HA -0.201 nan 4.420 nan 0.000 0.222 278 P C 0.586 177.893 177.300 0.011 0.000 1.147 278 P CA 1.037 64.147 63.100 0.017 0.000 0.790 278 P CB 0.378 32.090 31.700 0.020 0.000 0.780 279 E N 1.142 121.351 120.200 0.016 0.000 2.333 279 E HA -0.184 4.172 4.350 0.011 0.000 0.198 279 E C 1.612 178.218 176.600 0.011 0.000 1.007 279 E CA 0.879 57.288 56.400 0.016 0.000 0.845 279 E CB -0.738 28.975 29.700 0.020 0.000 0.766 279 E HN 0.303 nan 8.360 nan 0.000 0.507 280 R N 0.150 120.653 120.500 0.005 0.000 2.313 280 R HA 0.216 4.563 4.340 0.011 0.000 0.199 280 R C 2.265 178.517 176.300 -0.079 0.000 0.958 280 R CA 0.189 56.282 56.100 -0.011 0.000 1.047 280 R CB -0.147 30.163 30.300 0.017 0.000 0.955 280 R HN 0.233 nan 8.270 nan 0.000 0.481 281 I N 1.217 121.746 120.570 -0.068 0.000 2.226 281 I HA -0.184 3.993 4.170 0.011 0.000 0.245 281 I C -0.852 175.226 176.117 -0.065 0.000 1.100 281 I CA 1.225 62.467 61.300 -0.098 0.000 1.374 281 I CB -0.899 37.077 38.000 -0.041 0.000 1.057 281 I HN 0.024 nan 8.210 nan 0.000 0.413 282 P HA -0.196 nan 4.420 nan 0.000 0.215 282 P C 1.496 178.808 177.300 0.019 0.000 1.153 282 P CA 1.885 64.997 63.100 0.021 0.000 0.853 282 P CB -0.017 31.703 31.700 0.034 0.000 0.788 283 A N -0.154 122.668 122.820 0.004 0.000 1.902 283 A HA -0.104 4.223 4.320 0.011 0.000 0.217 283 A C 2.308 179.888 177.584 -0.007 0.000 1.181 283 A CA 2.029 54.082 52.037 0.026 0.000 0.623 283 A CB -1.595 17.433 19.000 0.048 0.000 0.818 283 A HN 0.188 nan 8.150 nan 0.000 0.443 284 A N -0.951 121.755 122.820 -0.190 0.000 1.933 284 A HA -0.209 4.117 4.320 0.011 0.000 0.218 284 A C 2.393 179.897 177.584 -0.133 0.000 1.175 284 A CA 1.673 53.418 52.037 -0.488 0.000 0.628 284 A CB -1.480 16.778 19.000 -1.236 0.000 0.814 284 A HN 0.907 nan 8.150 nan 0.000 0.444 285 C N -0.538 118.737 119.300 -0.042 0.000 2.401 285 C HA -0.154 4.313 4.460 0.011 0.000 0.276 285 C C 2.572 177.635 174.990 0.122 0.000 1.233 285 C CA 1.932 61.010 59.018 0.100 0.000 1.753 285 C CB -1.064 26.742 27.740 0.110 0.000 2.029 285 C HN 0.685 nan 8.230 nan 0.000 0.478 286 E N 0.603 120.858 120.200 0.091 0.000 2.072 286 E HA -0.169 4.188 4.350 0.011 0.000 0.191 286 E C 2.071 178.709 176.600 0.063 0.000 0.985 286 E CA 1.787 58.243 56.400 0.094 0.000 0.801 286 E CB -0.380 29.403 29.700 0.138 0.000 0.750 286 E HN 0.773 nan 8.360 nan 0.000 0.452 287 E N 0.003 120.268 120.200 0.108 0.000 2.110 287 E HA -0.127 4.229 4.350 0.011 0.000 0.193 287 E C 1.901 178.530 176.600 0.049 0.000 0.988 287 E CA 1.136 57.595 56.400 0.098 0.000 0.804 287 E CB -0.295 29.537 29.700 0.220 0.000 0.745 287 E HN 0.337 nan 8.360 nan 0.000 0.458 288 L N -0.050 121.272 121.223 0.164 0.000 2.093 288 L HA -0.133 4.214 4.340 0.011 0.000 0.208 288 L C 2.527 179.617 176.870 0.367 0.000 1.085 288 L CA 0.833 55.837 54.840 0.274 0.000 0.755 288 L CB -0.446 41.830 42.059 0.363 0.000 0.904 288 L HN 0.201 nan 8.230 nan 0.000 0.435 289 L N -0.444 120.882 121.223 0.172 0.000 2.079 289 L HA -0.249 4.098 4.340 0.011 0.000 0.210 289 L C 2.889 179.512 176.870 -0.412 0.000 1.081 289 L CA 1.313 55.968 54.840 -0.310 0.000 0.752 289 L CB -0.497 41.178 42.059 -0.640 0.000 0.896 289 L HN 0.280 nan 8.230 nan 0.000 0.433 290 R N 0.219 120.512 120.500 -0.346 0.000 2.062 290 R HA -0.197 4.149 4.340 0.011 0.000 0.231 290 R C 2.489 178.626 176.300 -0.273 0.000 1.136 290 R CA 1.552 57.490 56.100 -0.270 0.000 0.948 290 R CB -0.096 30.140 30.300 -0.108 0.000 0.845 290 R HN 0.077 nan 8.270 nan 0.000 0.430 291 R N -0.279 120.010 120.500 -0.351 0.000 2.115 291 R HA -0.052 4.294 4.340 0.011 0.000 0.226 291 R C 0.547 176.323 176.300 -0.872 0.000 1.100 291 R CA 1.451 57.147 56.100 -0.672 0.000 0.980 291 R CB -0.086 29.625 30.300 -0.981 0.000 0.875 291 R HN 0.222 nan 8.270 nan 0.000 0.445 292 F N 0.150 119.985 119.950 -0.191 0.000 2.855 292 F HA 0.437 4.970 4.527 0.011 0.000 0.317 292 F C 0.376 176.058 175.800 -0.196 0.000 1.169 292 F CA -0.568 57.253 58.000 -0.298 0.000 1.299 292 F CB -0.059 38.776 39.000 -0.273 0.000 0.962 292 F HN -0.156 nan 8.300 nan 0.000 0.506 293 S N 1.602 117.216 115.700 -0.143 0.000 2.558 293 S HA 0.201 4.677 4.470 0.011 0.000 0.287 293 S C 0.955 175.409 174.600 -0.243 0.000 1.321 293 S CA 0.202 58.276 58.200 -0.211 0.000 1.048 293 S CB 0.404 63.449 63.200 -0.260 0.000 0.844 293 S HN 0.560 nan 8.310 nan 0.000 0.512 294 L N 1.959 123.065 121.223 -0.196 0.000 3.689 294 L HA 0.550 4.897 4.340 0.011 0.000 0.344 294 L C -0.827 175.930 176.870 -0.189 0.000 1.221 294 L CA -0.515 54.225 54.840 -0.166 0.000 1.171 294 L CB 0.163 42.297 42.059 0.125 0.000 1.540 294 L HN 0.334 nan 8.230 nan 0.000 0.631 295 V N 2.035 121.831 119.914 -0.196 0.000 2.539 295 V HA 0.814 4.941 4.120 0.011 0.000 0.292 295 V C 0.370 176.347 176.094 -0.194 0.000 1.045 295 V CA 0.145 62.356 62.300 -0.147 0.000 0.945 295 V CB 1.444 33.220 31.823 -0.078 0.000 0.993 295 V HN 0.346 nan 8.190 nan 0.000 0.464 296 A N 3.351 126.088 122.820 -0.138 0.000 2.876 296 A HA 0.638 4.965 4.320 0.011 0.000 0.309 296 A C -0.507 177.120 177.584 0.072 0.000 1.168 296 A CA -0.652 51.349 52.037 -0.059 0.000 0.762 296 A CB 0.350 19.250 19.000 -0.166 0.000 1.262 296 A HN 0.847 nan 8.150 nan 0.000 0.435 297 D N 1.284 121.772 120.400 0.147 0.000 2.570 297 D HA 0.854 5.500 4.640 0.011 0.000 0.266 297 D C 0.582 177.010 176.300 0.212 0.000 1.182 297 D CA 0.125 54.259 54.000 0.222 0.000 1.088 297 D CB 1.026 42.022 40.800 0.326 0.000 1.186 297 D HN 0.858 nan 8.370 nan 0.000 0.618 298 G N -1.935 106.969 108.800 0.175 0.000 2.500 298 G HA2 0.510 4.476 3.960 0.011 0.000 0.299 298 G HA3 0.510 4.476 3.960 0.011 0.000 0.299 298 G C -1.224 173.717 174.900 0.068 0.000 1.242 298 G CA -0.745 44.413 45.100 0.096 0.000 0.859 298 G HN 0.477 nan 8.290 nan 0.000 0.481 299 R N -1.219 119.314 120.500 0.056 0.000 2.831 299 R HA 0.669 5.015 4.340 0.011 0.000 0.266 299 R C -1.418 174.969 176.300 0.145 0.000 1.051 299 R CA -0.754 55.410 56.100 0.106 0.000 0.943 299 R CB 1.651 32.049 30.300 0.164 0.000 1.228 299 R HN 0.651 nan 8.270 nan 0.000 0.467 300 I N 1.317 121.975 120.570 0.147 0.000 2.509 300 I HA 0.276 4.452 4.170 0.011 0.000 0.293 300 I C -0.623 175.573 176.117 0.132 0.000 1.020 300 I CA -1.054 60.335 61.300 0.148 0.000 1.088 300 I CB 1.319 39.375 38.000 0.094 0.000 1.267 300 I HN 0.231 nan 8.210 nan 0.000 0.430 301 L N 6.575 127.878 121.223 0.134 0.000 2.462 301 L HA 0.086 4.432 4.340 0.011 0.000 0.272 301 L C 1.608 178.477 176.870 -0.002 0.000 1.166 301 L CA 0.555 55.406 54.840 0.018 0.000 0.880 301 L CB 0.916 43.010 42.059 0.058 0.000 1.142 301 L HN 0.813 nan 8.230 nan 0.000 0.473 302 T N -1.375 113.144 114.554 -0.059 0.000 3.067 302 T HA 0.048 4.405 4.350 0.011 0.000 0.261 302 T C 0.732 175.417 174.700 -0.025 0.000 1.110 302 T CA 0.499 62.577 62.100 -0.037 0.000 1.113 302 T CB 0.117 68.945 68.868 -0.067 0.000 0.917 302 T HN 0.642 nan 8.240 nan 0.000 0.499 303 S N -0.347 115.338 115.700 -0.025 0.000 2.615 303 S HA 0.434 4.910 4.470 0.011 0.000 0.268 303 S C -2.120 172.478 174.600 -0.004 0.000 1.146 303 S CA -1.196 57.002 58.200 -0.004 0.000 0.818 303 S CB 0.953 64.162 63.200 0.014 0.000 1.111 303 S HN 0.060 nan 8.310 nan 0.000 0.465 304 D N 1.093 121.494 120.400 0.002 0.000 2.455 304 D HA 0.467 5.114 4.640 0.011 0.000 0.241 304 D C -0.837 175.488 176.300 0.042 0.000 1.138 304 D CA 1.005 55.005 54.000 0.001 0.000 0.877 304 D CB 0.123 40.915 40.800 -0.013 0.000 1.187 304 D HN 0.540 nan 8.370 nan 0.000 0.451 305 Y N 0.398 120.590 120.300 -0.180 0.000 2.436 305 Y HA 0.169 4.725 4.550 0.010 0.000 0.327 305 Y C -1.164 174.633 175.900 -0.172 0.000 1.138 305 Y CA -0.964 56.966 58.100 -0.283 0.000 1.042 305 Y CB 1.290 39.392 38.460 -0.597 0.000 1.302 305 Y HN 0.319 nan 8.280 nan 0.000 0.439 306 E N 5.788 125.662 120.200 -0.545 0.000 2.167 306 E HA 0.354 4.710 4.350 0.011 0.000 0.284 306 E C -1.897 174.210 176.600 -0.822 0.000 1.016 306 E CA -0.478 55.623 56.400 -0.498 0.000 0.817 306 E CB 0.644 30.183 29.700 -0.269 0.000 1.080 306 E HN 0.447 nan 8.360 nan 0.000 0.397 307 F N 5.250 124.787 119.950 -0.689 0.000 2.499 307 F HA 0.241 4.774 4.527 0.010 0.000 0.333 307 F C -0.382 175.315 175.800 -0.171 0.000 1.138 307 F CA -0.697 57.014 58.000 -0.482 0.000 0.945 307 F CB 0.568 39.450 39.000 -0.196 0.000 1.181 307 F HN 0.625 nan 8.300 nan 0.000 0.435 308 H N 4.313 123.050 119.070 -0.555 0.000 2.527 308 H HA -0.197 4.366 4.556 0.010 0.000 0.321 308 H C 1.438 176.616 175.328 -0.250 0.000 1.092 308 H CA 1.205 56.991 56.048 -0.436 0.000 1.118 308 H CB -1.042 28.368 29.762 -0.587 0.000 1.536 308 H HN 1.188 nan 8.280 nan 0.000 0.407 309 G N -1.069 107.642 108.800 -0.148 0.000 2.184 309 G HA2 -0.316 3.650 3.960 0.011 0.000 0.264 309 G HA3 -0.316 3.650 3.960 0.011 0.000 0.264 309 G C 0.268 175.135 174.900 -0.056 0.000 0.975 309 G CA 0.331 45.381 45.100 -0.083 0.000 0.642 309 G HN 0.499 nan 8.290 nan 0.000 0.536 310 V N 0.676 120.534 119.914 -0.094 0.000 2.417 310 V HA 0.580 4.707 4.120 0.011 0.000 0.291 310 V C 0.357 176.369 176.094 -0.137 0.000 1.024 310 V CA -0.787 61.452 62.300 -0.102 0.000 0.861 310 V CB 1.803 33.512 31.823 -0.190 0.000 0.985 310 V HN 0.363 nan 8.190 nan 0.000 0.436 311 Q N 4.743 124.516 119.800 -0.045 0.000 2.307 311 Q HA 0.425 4.771 4.340 0.011 0.000 0.261 311 Q C -1.081 174.961 176.000 0.070 0.000 1.051 311 Q CA 0.381 56.181 55.803 -0.004 0.000 0.911 311 Q CB 0.476 29.250 28.738 0.061 0.000 1.227 311 Q HN 0.682 nan 8.270 nan 0.000 0.418 312 L N 3.481 124.689 121.223 -0.025 0.000 2.322 312 L HA 0.571 4.917 4.340 0.011 0.000 0.279 312 L C 0.040 176.952 176.870 0.069 0.000 1.036 312 L CA -0.909 53.975 54.840 0.072 0.000 0.807 312 L CB 1.559 43.574 42.059 -0.072 0.000 1.226 312 L HN 0.507 nan 8.230 nan 0.000 0.433 313 K N 2.509 122.964 120.400 0.093 0.000 2.164 313 K HA 0.274 4.600 4.320 0.011 0.000 0.258 313 K C -0.392 176.222 176.600 0.022 0.000 0.951 313 K CA -0.835 55.389 56.287 -0.106 0.000 0.844 313 K CB 1.649 33.826 32.500 -0.537 0.000 1.099 313 K HN 0.449 nan 8.250 nan 0.000 0.435 314 K N 2.127 122.523 120.400 -0.006 0.000 2.530 314 K HA -0.073 4.254 4.320 0.011 0.000 0.280 314 K C 0.518 177.153 176.600 0.057 0.000 1.004 314 K CA 1.654 57.955 56.287 0.022 0.000 1.071 314 K CB -0.143 32.360 32.500 0.005 0.000 0.876 314 K HN 0.858 nan 8.250 nan 0.000 0.487 315 G N 3.065 111.917 108.800 0.087 0.000 2.225 315 G HA2 -0.226 3.740 3.960 0.011 0.000 0.254 315 G HA3 -0.226 3.740 3.960 0.011 0.000 0.254 315 G C -0.316 174.697 174.900 0.188 0.000 0.988 315 G CA 0.202 45.369 45.100 0.113 0.000 0.625 315 G HN 0.752 nan 8.290 nan 0.000 0.527 316 D N 1.458 122.022 120.400 0.272 0.000 2.472 316 D HA 0.367 5.014 4.640 0.011 0.000 0.237 316 D C 0.933 177.476 176.300 0.404 0.000 1.141 316 D CA 0.596 54.868 54.000 0.453 0.000 0.875 316 D CB 0.469 41.717 40.800 0.746 0.000 1.192 316 D HN 0.531 nan 8.370 nan 0.000 0.450 317 Q N 0.804 120.830 119.800 0.378 0.000 2.230 317 Q HA 0.581 4.927 4.340 0.011 0.000 0.253 317 Q C -0.318 175.919 176.000 0.395 0.000 0.919 317 Q CA -0.580 55.394 55.803 0.286 0.000 0.908 317 Q CB 2.363 31.190 28.738 0.148 0.000 1.245 317 Q HN 0.458 nan 8.270 nan 0.000 0.437 318 I N 2.832 123.594 120.570 0.321 0.000 2.439 318 I HA 0.236 4.413 4.170 0.011 0.000 0.285 318 I C -1.549 174.653 176.117 0.142 0.000 1.021 318 I CA -1.083 60.414 61.300 0.328 0.000 1.091 318 I CB 1.068 39.255 38.000 0.313 0.000 1.242 318 I HN 0.492 nan 8.210 nan 0.000 0.439 319 L N 8.436 129.755 121.223 0.160 0.000 2.319 319 L HA 0.408 4.755 4.340 0.011 0.000 0.280 319 L C -1.136 175.780 176.870 0.078 0.000 1.099 319 L CA 0.328 55.223 54.840 0.091 0.000 0.828 319 L CB 0.752 42.882 42.059 0.120 0.000 1.150 319 L HN 0.557 nan 8.230 nan 0.000 0.442 320 L N 7.774 129.012 121.223 0.026 0.000 2.457 320 L HA 0.403 4.750 4.340 0.011 0.000 0.252 320 L C -2.252 174.697 176.870 0.132 0.000 1.132 320 L CA -1.660 53.143 54.840 -0.063 0.000 0.938 320 L CB 1.066 42.800 42.059 -0.541 0.000 1.246 320 L HN 0.492 nan 8.230 nan 0.000 0.476 321 P HA 0.150 nan 4.420 nan 0.000 0.275 321 P C 0.182 177.511 177.300 0.049 0.000 1.276 321 P CA -0.215 62.938 63.100 0.088 0.000 0.782 321 P CB 1.154 32.923 31.700 0.114 0.000 0.851 322 Q N 2.604 122.433 119.800 0.048 0.000 2.197 322 Q HA -0.200 4.146 4.340 0.011 0.000 0.207 322 Q C 1.895 177.847 176.000 -0.080 0.000 0.984 322 Q CA 1.722 57.531 55.803 0.008 0.000 0.869 322 Q CB -0.567 28.142 28.738 -0.048 0.000 0.906 322 Q HN 0.514 nan 8.270 nan 0.000 0.426 323 M N -0.412 119.081 119.600 -0.179 0.000 2.149 323 M HA -0.207 4.280 4.480 0.011 0.000 0.261 323 M C 1.406 177.604 176.300 -0.169 0.000 1.064 323 M CA 1.551 56.701 55.300 -0.249 0.000 1.102 323 M CB 0.007 32.332 32.600 -0.458 0.000 1.369 323 M HN 0.293 nan 8.290 nan 0.000 0.408 324 L N -0.638 120.522 121.223 -0.105 0.000 2.240 324 L HA -0.108 4.239 4.340 0.011 0.000 0.211 324 L C 2.384 179.221 176.870 -0.056 0.000 1.106 324 L CA 0.536 55.340 54.840 -0.061 0.000 0.793 324 L CB -0.416 41.635 42.059 -0.013 0.000 0.927 324 L HN 0.310 nan 8.230 nan 0.000 0.446 325 S N 0.344 116.018 115.700 -0.043 0.000 2.359 325 S HA -0.161 4.316 4.470 0.011 0.000 0.224 325 S C 1.947 176.523 174.600 -0.040 0.000 1.035 325 S CA 1.526 59.703 58.200 -0.039 0.000 1.018 325 S CB -0.597 62.586 63.200 -0.030 0.000 0.876 325 S HN 0.597 nan 8.310 nan 0.000 0.448 326 G N 0.716 109.496 108.800 -0.033 0.000 2.572 326 G HA2 0.063 4.030 3.960 0.011 0.000 0.216 326 G HA3 0.063 4.030 3.960 0.011 0.000 0.216 326 G C 1.118 175.977 174.900 -0.069 0.000 1.133 326 G CA 0.094 45.179 45.100 -0.025 0.000 0.791 326 G HN 0.441 nan 8.290 nan 0.000 0.538 327 L N 0.278 121.448 121.223 -0.088 0.000 2.558 327 L HA 0.159 4.506 4.340 0.011 0.000 0.225 327 L C 0.585 177.413 176.870 -0.070 0.000 1.128 327 L CA -0.226 54.556 54.840 -0.096 0.000 0.868 327 L CB 0.021 42.017 42.059 -0.105 0.000 1.006 327 L HN 0.028 nan 8.230 nan 0.000 0.454 328 D N 1.445 121.809 120.400 -0.060 0.000 2.371 328 D HA -0.062 4.584 4.640 0.011 0.000 0.256 328 D C 1.362 177.633 176.300 -0.048 0.000 1.193 328 D CA -0.001 53.966 54.000 -0.056 0.000 0.881 328 D CB 1.093 41.859 40.800 -0.057 0.000 1.143 328 D HN 0.195 nan 8.370 nan 0.000 0.473 329 E N 4.649 124.822 120.200 -0.045 0.000 2.338 329 E HA -0.203 4.153 4.350 0.011 0.000 0.197 329 E C 1.079 177.659 176.600 -0.033 0.000 1.007 329 E CA 0.683 57.062 56.400 -0.036 0.000 0.849 329 E CB -0.170 29.511 29.700 -0.033 0.000 0.774 329 E HN 0.535 nan 8.360 nan 0.000 0.506 330 R N 0.470 120.946 120.500 -0.039 0.000 2.189 330 R HA 0.017 4.363 4.340 0.011 0.000 0.223 330 R C 1.987 178.267 176.300 -0.033 0.000 1.092 330 R CA 1.200 57.278 56.100 -0.037 0.000 0.989 330 R CB 0.037 30.309 30.300 -0.046 0.000 0.876 330 R HN 0.322 nan 8.270 nan 0.000 0.457 331 E N -0.270 119.909 120.200 -0.034 0.000 2.244 331 E HA 0.101 4.458 4.350 0.011 0.000 0.196 331 E C -0.066 176.523 176.600 -0.019 0.000 0.939 331 E CA 0.298 56.681 56.400 -0.029 0.000 0.884 331 E CB 0.497 30.177 29.700 -0.034 0.000 0.850 331 E HN 0.210 nan 8.360 nan 0.000 0.481 332 N N 0.577 119.264 118.700 -0.022 0.000 2.480 332 N HA 0.292 5.039 4.740 0.011 0.000 0.289 332 N C -1.131 174.370 175.510 -0.014 0.000 1.073 332 N CA -0.160 52.882 53.050 -0.014 0.000 0.885 332 N CB 2.106 40.583 38.487 -0.018 0.000 1.421 332 N HN -0.026 nan 8.380 nan 0.000 0.503 333 A N 1.572 124.389 122.820 -0.005 0.000 2.498 333 A HA 0.488 4.815 4.320 0.011 0.000 0.239 333 A C 0.994 178.580 177.584 0.005 0.000 1.068 333 A CA 0.495 52.531 52.037 -0.003 0.000 0.766 333 A CB -0.139 18.862 19.000 0.002 0.000 1.003 333 A HN 1.242 nan 8.150 nan 0.000 0.497 334 A N 2.938 125.757 122.820 -0.001 0.000 2.578 334 A HA -0.072 4.254 4.320 0.011 0.000 0.298 334 A C -0.814 176.777 177.584 0.012 0.000 1.472 334 A CA 0.559 52.601 52.037 0.009 0.000 0.734 334 A CB -1.671 17.344 19.000 0.025 0.000 1.091 334 A HN 0.759 nan 8.150 nan 0.000 0.426 335 P HA -0.149 nan 4.420 nan 0.000 0.220 335 P C 1.313 178.557 177.300 -0.093 0.000 1.148 335 P CA 1.157 64.224 63.100 -0.055 0.000 0.803 335 P CB -0.050 31.613 31.700 -0.062 0.000 0.782 336 M N -1.939 117.622 119.600 -0.064 0.000 2.558 336 M HA 0.024 4.510 4.480 0.011 0.000 0.255 336 M C 1.205 177.464 176.300 -0.069 0.000 1.113 336 M CA 0.330 55.572 55.300 -0.096 0.000 1.097 336 M CB -1.556 31.015 32.600 -0.050 0.000 1.426 336 M HN 0.103 nan 8.290 nan 0.000 0.488 337 H N 1.028 120.028 119.070 -0.117 0.000 2.610 337 H HA 0.292 4.854 4.556 0.011 0.000 0.336 337 H C -1.013 174.222 175.328 -0.155 0.000 1.087 337 H CA -0.304 55.688 56.048 -0.093 0.000 1.405 337 H CB 1.461 31.197 29.762 -0.043 0.000 1.460 337 H HN -0.170 nan 8.280 nan 0.000 0.538 338 V N 5.908 125.463 119.914 -0.598 0.000 2.406 338 V HA 0.043 4.170 4.120 0.011 0.000 0.272 338 V C 0.144 175.864 176.094 -0.624 0.000 1.043 338 V CA -0.136 61.785 62.300 -0.632 0.000 0.915 338 V CB 1.143 32.416 31.823 -0.917 0.000 0.988 338 V HN 0.730 nan 8.190 nan 0.000 0.466 339 D N 4.103 124.283 120.400 -0.367 0.000 2.473 339 D HA 0.328 4.975 4.640 0.011 0.000 0.253 339 D C 0.368 176.682 176.300 0.024 0.000 1.233 339 D CA -0.509 53.372 54.000 -0.197 0.000 0.908 339 D CB 1.204 41.957 40.800 -0.078 0.000 1.170 339 D HN 0.244 nan 8.370 nan 0.000 0.558 340 F N 1.190 121.185 119.950 0.076 0.000 2.451 340 F HA -0.036 4.497 4.527 0.010 0.000 0.299 340 F C 2.278 178.111 175.800 0.055 0.000 1.101 340 F CA 0.424 58.469 58.000 0.076 0.000 1.436 340 F CB -0.450 38.619 39.000 0.115 0.000 1.074 340 F HN 0.255 nan 8.300 nan 0.000 0.553 341 S N -0.992 114.828 115.700 0.200 0.000 2.575 341 S HA 0.041 4.517 4.470 0.011 0.000 0.215 341 S C 0.944 175.603 174.600 0.097 0.000 0.966 341 S CA -0.461 57.817 58.200 0.129 0.000 0.911 341 S CB -0.249 63.009 63.200 0.096 0.000 0.780 341 S HN 0.176 nan 8.310 nan 0.000 0.514 342 R N 2.563 123.120 120.500 0.096 0.000 2.523 342 R HA -0.043 4.303 4.340 0.011 0.000 0.281 342 R C -0.284 176.057 176.300 0.068 0.000 0.969 342 R CA 0.704 56.847 56.100 0.071 0.000 1.093 342 R CB 0.215 30.550 30.300 0.059 0.000 0.917 342 R HN 0.406 nan 8.270 nan 0.000 0.408 343 Q N 3.559 123.390 119.800 0.053 0.000 2.222 343 Q HA 0.219 4.566 4.340 0.011 0.000 0.252 343 Q C -0.608 175.416 176.000 0.040 0.000 0.926 343 Q CA -0.800 55.031 55.803 0.046 0.000 0.899 343 Q CB 1.498 30.259 28.738 0.039 0.000 1.250 343 Q HN 0.480 nan 8.270 nan 0.000 0.441 344 K N -0.252 120.170 120.400 0.038 0.000 3.585 344 K HA -0.130 4.197 4.320 0.011 0.000 0.275 344 K C -1.169 175.452 176.600 0.036 0.000 1.026 344 K CA -0.117 56.188 56.287 0.030 0.000 0.800 344 K CB -1.853 30.659 32.500 0.021 0.000 1.401 344 K HN 0.366 nan 8.250 nan 0.000 0.453 345 V N 1.957 121.903 119.914 0.053 0.000 2.370 345 V HA 0.078 4.204 4.120 0.011 0.000 0.257 345 V C 0.715 176.850 176.094 0.068 0.000 1.064 345 V CA -0.025 62.321 62.300 0.076 0.000 0.975 345 V CB 1.280 33.173 31.823 0.117 0.000 1.067 345 V HN 0.478 nan 8.190 nan 0.000 0.485 346 S N 5.240 120.964 115.700 0.040 0.000 2.462 346 S HA 0.739 5.215 4.470 0.011 0.000 0.294 346 S C -0.613 174.010 174.600 0.039 0.000 1.144 346 S CA -0.516 57.678 58.200 -0.011 0.000 1.088 346 S CB 0.425 63.612 63.200 -0.020 0.000 1.009 346 S HN 1.077 nan 8.310 nan 0.000 0.484 347 H N -0.038 119.017 119.070 -0.026 0.000 3.014 347 H HA 0.543 5.105 4.556 0.011 0.000 0.337 347 H C -0.478 174.829 175.328 -0.036 0.000 1.320 347 H CA -0.497 55.518 56.048 -0.055 0.000 1.128 347 H CB 0.816 30.527 29.762 -0.086 0.000 1.862 347 H HN 0.337 nan 8.280 nan 0.000 0.536 348 T N -1.778 112.839 114.554 0.105 0.000 3.374 348 T HA 0.171 4.527 4.350 0.011 0.000 0.267 348 T C 0.434 175.196 174.700 0.103 0.000 0.996 348 T CA 0.022 62.175 62.100 0.089 0.000 0.977 348 T CB -0.458 68.432 68.868 0.036 0.000 1.149 348 T HN 0.642 nan 8.240 nan 0.000 0.517 349 T N 1.324 116.009 114.554 0.219 0.000 2.803 349 T HA 0.018 4.375 4.350 0.011 0.000 0.269 349 T C 0.446 174.929 174.700 -0.362 0.000 1.052 349 T CA 1.264 63.214 62.100 -0.250 0.000 1.136 349 T CB -0.383 68.080 68.868 -0.675 0.000 0.864 349 T HN 0.527 nan 8.240 nan 0.000 0.467 350 F N 1.061 121.034 119.950 0.039 0.000 2.645 350 F HA 0.465 4.998 4.527 0.009 0.000 0.300 350 F C 1.621 177.392 175.800 -0.047 0.000 1.115 350 F CA -0.253 57.733 58.000 -0.024 0.000 1.355 350 F CB -0.473 38.512 39.000 -0.025 0.000 1.026 350 F HN 0.286 nan 8.300 nan 0.000 0.536 351 G N 0.166 108.997 108.800 0.052 0.000 2.632 351 G HA2 -0.130 3.837 3.960 0.011 0.000 0.224 351 G HA3 -0.130 3.837 3.960 0.011 0.000 0.224 351 G C -1.311 173.599 174.900 0.017 0.000 1.341 351 G CA -0.396 44.649 45.100 -0.091 0.000 0.880 351 G HN 0.566 nan 8.290 nan 0.000 0.566 352 H N -1.180 117.759 119.070 -0.218 0.000 3.094 352 H HA 0.667 5.228 4.556 0.009 0.000 0.346 352 H C 0.567 175.899 175.328 0.008 0.000 1.238 352 H CA 1.872 57.886 56.048 -0.056 0.000 1.209 352 H CB 1.207 30.991 29.762 0.037 0.000 1.911 352 H HN 2.662 nan 8.280 nan 0.000 0.540 353 G N 1.067 109.571 108.800 -0.493 0.000 2.542 353 G HA2 -0.270 3.697 3.960 0.011 0.000 0.235 353 G HA3 -0.270 3.697 3.960 0.011 0.000 0.235 353 G C 1.223 176.073 174.900 -0.083 0.000 1.286 353 G CA 0.656 45.645 45.100 -0.186 0.000 0.904 353 G HN 1.444 nan 8.290 nan 0.000 0.577 354 S N -0.991 114.699 115.700 -0.017 0.000 2.442 354 S HA -0.103 4.374 4.470 0.011 0.000 0.236 354 S C 1.448 175.906 174.600 -0.236 0.000 1.007 354 S CA 2.054 60.165 58.200 -0.148 0.000 0.965 354 S CB -0.330 62.721 63.200 -0.248 0.000 0.773 354 S HN 0.768 nan 8.310 nan 0.000 0.504 355 H N 0.316 119.373 119.070 -0.021 0.000 2.549 355 H HA 0.339 4.902 4.556 0.011 0.000 0.279 355 H C 0.354 175.659 175.328 -0.038 0.000 1.018 355 H CA -0.470 55.568 56.048 -0.016 0.000 1.175 355 H CB -0.077 29.690 29.762 0.010 0.000 1.485 355 H HN 0.330 nan 8.280 nan 0.000 0.543 356 L N 2.155 123.389 121.223 0.019 0.000 2.720 356 L HA -0.135 4.212 4.340 0.011 0.000 0.289 356 L C 0.593 177.464 176.870 0.002 0.000 1.232 356 L CA 0.158 54.996 54.840 -0.002 0.000 0.915 356 L CB -0.101 41.934 42.059 -0.040 0.000 1.184 356 L HN 0.312 nan 8.230 nan 0.000 0.491 357 C N 6.458 125.776 119.300 0.029 0.000 2.298 357 C HA -0.041 4.426 4.460 0.011 0.000 0.395 357 C C 1.961 176.881 174.990 -0.116 0.000 1.526 357 C CA -0.124 58.896 59.018 0.004 0.000 1.458 357 C CB -1.405 26.387 27.740 0.087 0.000 2.506 357 C HN 0.940 nan 8.230 nan 0.000 0.604 358 L N 5.094 126.280 121.223 -0.062 0.000 2.217 358 L HA 0.077 4.424 4.340 0.011 0.000 0.211 358 L C 2.487 179.278 176.870 -0.131 0.000 1.107 358 L CA 1.511 56.304 54.840 -0.079 0.000 0.783 358 L CB -0.516 41.538 42.059 -0.008 0.000 0.919 358 L HN 0.977 nan 8.230 nan 0.000 0.442 359 G N -0.359 108.370 108.800 -0.119 0.000 3.026 359 G HA2 -0.118 3.848 3.960 0.011 0.000 0.208 359 G HA3 -0.118 3.848 3.960 0.011 0.000 0.208 359 G C 1.375 176.101 174.900 -0.290 0.000 1.169 359 G CA 0.132 45.158 45.100 -0.122 0.000 0.788 359 G HN 0.565 nan 8.290 nan 0.000 0.533 360 Q N -0.303 119.128 119.800 -0.615 0.000 2.170 360 Q HA -0.178 4.168 4.340 0.011 0.000 0.203 360 Q C 1.815 177.368 176.000 -0.745 0.000 0.976 360 Q CA 1.371 56.466 55.803 -1.180 0.000 0.858 360 Q CB -0.443 27.309 28.738 -1.644 0.000 0.907 360 Q HN 0.468 nan 8.270 nan 0.000 0.433 361 H N 0.245 119.151 119.070 -0.274 0.000 2.372 361 H HA -0.008 4.554 4.556 0.011 0.000 0.301 361 H C 2.116 177.399 175.328 -0.075 0.000 1.065 361 H CA 1.127 57.089 56.048 -0.144 0.000 1.364 361 H CB -0.167 29.536 29.762 -0.098 0.000 1.406 361 H HN 0.245 nan 8.280 nan 0.000 0.521 362 L N 1.376 122.614 121.223 0.025 0.000 2.017 362 L HA -0.065 4.281 4.340 0.011 0.000 0.208 362 L C 2.513 179.409 176.870 0.043 0.000 1.073 362 L CA 1.864 56.722 54.840 0.030 0.000 0.745 362 L CB -0.984 41.084 42.059 0.016 0.000 0.894 362 L HN 0.175 nan 8.230 nan 0.000 0.432 363 A N -0.416 122.413 122.820 0.014 0.000 1.883 363 A HA -0.236 4.090 4.320 0.011 0.000 0.217 363 A C 2.437 180.111 177.584 0.151 0.000 1.186 363 A CA 1.911 54.010 52.037 0.103 0.000 0.624 363 A CB -0.578 18.522 19.000 0.167 0.000 0.822 363 A HN 0.515 nan 8.150 nan 0.000 0.444 364 R N -1.189 119.372 120.500 0.100 0.000 2.096 364 R HA -0.059 4.287 4.340 0.011 0.000 0.235 364 R C 2.406 178.797 176.300 0.152 0.000 1.127 364 R CA 1.107 57.291 56.100 0.141 0.000 0.968 364 R CB -0.252 30.116 30.300 0.114 0.000 0.861 364 R HN 0.344 nan 8.270 nan 0.000 0.440 365 R N 1.004 121.584 120.500 0.132 0.000 2.075 365 R HA -0.102 4.245 4.340 0.011 0.000 0.232 365 R C 1.986 178.411 176.300 0.208 0.000 1.126 365 R CA 1.309 57.494 56.100 0.142 0.000 0.963 365 R CB -0.283 30.083 30.300 0.110 0.000 0.858 365 R HN 0.427 nan 8.270 nan 0.000 0.435 366 E N 0.278 120.619 120.200 0.235 0.000 2.085 366 E HA -0.160 4.197 4.350 0.011 0.000 0.194 366 E C 2.100 178.971 176.600 0.451 0.000 0.994 366 E CA 1.147 57.789 56.400 0.403 0.000 0.801 366 E CB -0.164 29.729 29.700 0.322 0.000 0.743 366 E HN 0.288 nan 8.360 nan 0.000 0.453 367 I N 0.703 121.480 120.570 0.344 0.000 2.163 367 I HA -0.258 3.918 4.170 0.011 0.000 0.240 367 I C 2.353 178.607 176.117 0.227 0.000 1.081 367 I CA 1.043 62.538 61.300 0.324 0.000 1.353 367 I CB -0.150 38.063 38.000 0.356 0.000 1.054 367 I HN 0.073 nan 8.210 nan 0.000 0.407 368 I N -0.153 120.532 120.570 0.191 0.000 2.252 368 I HA -0.227 3.949 4.170 0.011 0.000 0.245 368 I C 2.473 178.666 176.117 0.127 0.000 1.102 368 I CA 1.017 62.396 61.300 0.132 0.000 1.385 368 I CB -0.225 37.841 38.000 0.110 0.000 1.064 368 I HN 0.007 nan 8.210 nan 0.000 0.414 369 V N 0.402 120.416 119.914 0.167 0.000 2.343 369 V HA -0.280 3.846 4.120 0.011 0.000 0.247 369 V C 2.481 178.657 176.094 0.136 0.000 1.051 369 V CA 2.388 64.785 62.300 0.162 0.000 1.036 369 V CB -0.855 31.101 31.823 0.222 0.000 0.654 369 V HN 0.465 nan 8.190 nan 0.000 0.451 370 T N 0.364 115.007 114.554 0.148 0.000 2.708 370 T HA -0.120 4.237 4.350 0.011 0.000 0.266 370 T C 1.887 176.599 174.700 0.020 0.000 1.037 370 T CA 1.558 63.686 62.100 0.048 0.000 1.146 370 T CB -0.278 68.623 68.868 0.055 0.000 0.865 370 T HN 0.287 nan 8.240 nan 0.000 0.435 371 L N 0.316 121.561 121.223 0.036 0.000 2.046 371 L HA -0.104 4.243 4.340 0.011 0.000 0.208 371 L C 2.686 179.590 176.870 0.057 0.000 1.077 371 L CA 1.445 56.296 54.840 0.019 0.000 0.747 371 L CB -0.438 41.630 42.059 0.014 0.000 0.896 371 L HN 0.217 nan 8.230 nan 0.000 0.432 372 K N -0.367 120.067 120.400 0.057 0.000 2.026 372 K HA -0.158 4.168 4.320 0.011 0.000 0.208 372 K C 2.095 178.723 176.600 0.046 0.000 1.048 372 K CA 1.187 57.505 56.287 0.051 0.000 0.929 372 K CB 0.013 32.544 32.500 0.050 0.000 0.713 372 K HN 0.205 nan 8.250 nan 0.000 0.439 373 E N -0.150 120.080 120.200 0.049 0.000 2.152 373 E HA -0.167 4.189 4.350 0.011 0.000 0.192 373 E C 1.648 178.236 176.600 -0.020 0.000 0.983 373 E CA 0.597 57.007 56.400 0.017 0.000 0.818 373 E CB -0.119 29.599 29.700 0.030 0.000 0.758 373 E HN 0.465 nan 8.360 nan 0.000 0.467 374 W N 1.405 122.593 121.300 -0.188 0.000 2.407 374 W HA -0.061 4.605 4.660 0.010 0.000 0.305 374 W C 1.772 178.171 176.519 -0.200 0.000 1.196 374 W CA 0.838 58.014 57.345 -0.281 0.000 1.311 374 W CB -0.328 28.880 29.460 -0.419 0.000 1.135 374 W HN 0.014 nan 8.180 nan 0.000 0.514 375 L N 0.824 122.157 121.223 0.184 0.000 2.275 375 L HA -0.206 4.141 4.340 0.011 0.000 0.215 375 L C 2.527 179.420 176.870 0.038 0.000 1.119 375 L CA 1.852 56.789 54.840 0.161 0.000 0.790 375 L CB -0.903 41.245 42.059 0.149 0.000 0.919 375 L HN -0.003 nan 8.230 nan 0.000 0.443 376 T N -3.920 110.626 114.554 -0.012 0.000 3.054 376 T HA -0.018 4.339 4.350 0.011 0.000 0.259 376 T C 1.955 176.599 174.700 -0.093 0.000 1.092 376 T CA 0.216 62.294 62.100 -0.037 0.000 1.121 376 T CB 0.050 68.906 68.868 -0.020 0.000 0.912 376 T HN 0.257 nan 8.240 nan 0.000 0.489 377 R N 0.477 120.867 120.500 -0.182 0.000 2.105 377 R HA 0.417 4.763 4.340 0.011 0.000 0.214 377 R C 0.489 176.577 176.300 -0.354 0.000 1.091 377 R CA 0.599 56.543 56.100 -0.260 0.000 1.007 377 R CB 0.228 30.326 30.300 -0.336 0.000 0.912 377 R HN 0.382 nan 8.270 nan 0.000 0.450 378 I N 2.277 122.542 120.570 -0.508 0.000 2.833 378 I HA 0.191 4.367 4.170 0.011 0.000 0.286 378 I C -1.981 174.070 176.117 -0.109 0.000 1.287 378 I CA -1.632 59.326 61.300 -0.569 0.000 1.046 378 I CB 1.885 39.078 38.000 -1.344 0.000 1.612 378 I HN -0.114 nan 8.210 nan 0.000 0.585 379 P HA -0.083 nan 4.420 nan 0.000 0.221 379 P C 0.179 177.586 177.300 0.178 0.000 1.150 379 P CA 1.170 64.349 63.100 0.131 0.000 0.800 379 P CB 0.253 31.982 31.700 0.049 0.000 0.787 380 D N -0.420 120.079 120.400 0.165 0.000 2.408 380 D HA 0.462 5.109 4.640 0.011 0.000 0.243 380 D C -0.919 175.553 176.300 0.286 0.000 1.075 380 D CA -0.729 53.333 54.000 0.103 0.000 0.832 380 D CB 0.734 41.577 40.800 0.071 0.000 1.162 380 D HN -0.096 nan 8.370 nan 0.000 0.515 381 F N 0.445 120.468 119.950 0.120 0.000 2.713 381 F HA 0.782 5.315 4.527 0.010 0.000 0.311 381 F C -1.270 174.608 175.800 0.130 0.000 1.141 381 F CA -0.948 57.181 58.000 0.214 0.000 0.939 381 F CB 1.204 40.368 39.000 0.273 0.000 1.325 381 F HN 0.133 nan 8.300 nan 0.000 0.453 382 S N 1.406 117.283 115.700 0.295 0.000 2.588 382 S HA 0.623 5.099 4.470 0.011 0.000 0.275 382 S C -0.973 173.740 174.600 0.189 0.000 1.130 382 S CA -0.823 57.447 58.200 0.116 0.000 0.855 382 S CB 1.830 65.072 63.200 0.070 0.000 1.116 382 S HN 0.621 nan 8.310 nan 0.000 0.472 383 I N 2.162 122.792 120.570 0.099 0.000 2.710 383 I HA 0.088 4.265 4.170 0.011 0.000 0.286 383 I C 1.116 177.282 176.117 0.082 0.000 1.181 383 I CA -0.127 61.228 61.300 0.091 0.000 1.430 383 I CB -0.478 37.549 38.000 0.045 0.000 1.367 383 I HN 0.828 nan 8.210 nan 0.000 0.577 384 A N 8.962 131.832 122.820 0.083 0.000 2.565 384 A HA 0.212 4.538 4.320 0.011 0.000 0.237 384 A C -2.093 175.512 177.584 0.035 0.000 1.053 384 A CA -0.610 51.459 52.037 0.054 0.000 0.755 384 A CB -0.894 18.132 19.000 0.042 0.000 0.980 384 A HN 0.505 nan 8.150 nan 0.000 0.506 385 P HA 0.298 nan 4.420 nan 0.000 0.268 385 P C 1.082 178.390 177.300 0.013 0.000 1.204 385 P CA 1.655 64.765 63.100 0.017 0.000 0.768 385 P CB 0.777 32.485 31.700 0.012 0.000 0.842 386 G N 1.792 110.598 108.800 0.011 0.000 2.184 386 G HA2 -0.211 3.755 3.960 0.011 0.000 0.264 386 G HA3 -0.211 3.755 3.960 0.011 0.000 0.264 386 G C 0.429 175.336 174.900 0.012 0.000 0.975 386 G CA 0.054 45.160 45.100 0.009 0.000 0.642 386 G HN 0.853 nan 8.290 nan 0.000 0.536 387 A N -0.154 122.676 122.820 0.016 0.000 2.363 387 A HA 0.702 5.028 4.320 0.011 0.000 0.270 387 A C 0.336 177.930 177.584 0.016 0.000 1.121 387 A CA 0.233 52.282 52.037 0.019 0.000 0.800 387 A CB 0.475 19.492 19.000 0.029 0.000 1.052 387 A HN 0.461 nan 8.150 nan 0.000 0.493 388 Q N 1.760 121.568 119.800 0.013 0.000 2.348 388 Q HA 0.365 4.712 4.340 0.011 0.000 0.265 388 Q C -0.799 175.205 176.000 0.008 0.000 0.998 388 Q CA -0.714 55.093 55.803 0.006 0.000 0.831 388 Q CB 1.578 30.317 28.738 0.002 0.000 1.251 388 Q HN 0.652 nan 8.270 nan 0.000 0.456 389 I N 3.039 123.611 120.570 0.004 0.000 2.533 389 I HA 0.038 4.215 4.170 0.011 0.000 0.284 389 I C 0.353 176.468 176.117 -0.004 0.000 1.109 389 I CA 0.349 61.661 61.300 0.021 0.000 1.412 389 I CB 0.552 38.580 38.000 0.046 0.000 1.396 389 I HN 0.530 nan 8.210 nan 0.000 0.543 390 Q N 5.923 125.755 119.800 0.053 0.000 2.290 390 Q HA 0.379 4.726 4.340 0.011 0.000 0.259 390 Q C -0.649 175.475 176.000 0.206 0.000 0.941 390 Q CA -0.451 55.393 55.803 0.068 0.000 0.912 390 Q CB 1.731 30.508 28.738 0.064 0.000 1.244 390 Q HN 0.574 nan 8.270 nan 0.000 0.441 391 H N 1.102 120.231 119.070 0.099 0.000 2.496 391 H HA 0.384 4.947 4.556 0.011 0.000 0.342 391 H C -0.328 175.078 175.328 0.129 0.000 1.170 391 H CA -0.895 55.238 56.048 0.142 0.000 1.274 391 H CB 1.473 31.386 29.762 0.253 0.000 1.538 391 H HN 0.461 nan 8.280 nan 0.000 0.542 392 K N 0.345 120.897 120.400 0.254 0.000 2.328 392 K HA 0.578 4.904 4.320 0.011 0.000 0.246 392 K C -1.120 175.621 176.600 0.235 0.000 0.955 392 K CA -0.934 55.469 56.287 0.194 0.000 0.817 392 K CB 2.442 35.015 32.500 0.121 0.000 1.208 392 K HN 0.368 nan 8.250 nan 0.000 0.432 393 S N 0.359 116.203 115.700 0.240 0.000 2.526 393 S HA 0.857 5.333 4.470 0.011 0.000 0.293 393 S C -0.547 174.193 174.600 0.232 0.000 1.092 393 S CA 0.193 58.574 58.200 0.303 0.000 0.980 393 S CB 1.402 64.828 63.200 0.377 0.000 1.048 393 S HN 1.037 nan 8.310 nan 0.000 0.483 394 G N 3.029 111.933 108.800 0.173 0.000 2.539 394 G HA2 0.206 4.172 3.960 0.011 0.000 0.138 394 G HA3 0.206 4.172 3.960 0.011 0.000 0.138 394 G C 0.288 175.151 174.900 -0.062 0.000 1.148 394 G CA -0.194 44.860 45.100 -0.078 0.000 1.057 394 G HN 0.603 nan 8.290 nan 0.000 0.511 395 I N 0.266 120.793 120.570 -0.072 0.000 2.252 395 I HA 0.054 4.231 4.170 0.011 0.000 0.245 395 I C 0.399 176.473 176.117 -0.072 0.000 1.102 395 I CA 1.117 62.361 61.300 -0.092 0.000 1.385 395 I CB 0.011 37.881 38.000 -0.216 0.000 1.064 395 I HN -0.010 nan 8.210 nan 0.000 0.414 396 V N 1.022 120.914 119.914 -0.037 0.000 2.325 396 V HA 0.250 4.376 4.120 0.011 0.000 0.280 396 V C 0.052 176.168 176.094 0.038 0.000 1.016 396 V CA -0.575 61.718 62.300 -0.010 0.000 0.818 396 V CB 1.072 32.895 31.823 0.000 0.000 1.019 396 V HN 0.086 nan 8.190 nan 0.000 0.434 397 S N 2.721 118.449 115.700 0.047 0.000 2.600 397 S HA 0.798 5.275 4.470 0.011 0.000 0.265 397 S C 0.614 175.356 174.600 0.236 0.000 1.325 397 S CA 0.377 58.665 58.200 0.146 0.000 1.002 397 S CB 1.477 64.733 63.200 0.093 0.000 0.921 397 S HN 1.155 nan 8.310 nan 0.000 0.554 398 G N -0.397 108.514 108.800 0.185 0.000 2.489 398 G HA2 0.507 4.473 3.960 0.011 0.000 0.305 398 G HA3 0.507 4.473 3.960 0.011 0.000 0.305 398 G C -1.936 172.712 174.900 -0.421 0.000 1.311 398 G CA -0.531 44.420 45.100 -0.249 0.000 0.813 398 G HN 0.640 nan 8.290 nan 0.000 0.480 399 V N 1.358 120.966 119.914 -0.509 0.000 2.448 399 V HA 0.329 4.455 4.120 0.011 0.000 0.295 399 V C 0.775 176.810 176.094 -0.099 0.000 1.025 399 V CA -0.575 61.553 62.300 -0.288 0.000 0.859 399 V CB 1.587 33.169 31.823 -0.403 0.000 0.988 399 V HN 0.756 nan 8.190 nan 0.000 0.431 400 Q N 2.754 122.558 119.800 0.006 0.000 2.079 400 Q HA 0.154 4.501 4.340 0.011 0.000 0.200 400 Q C 0.641 176.646 176.000 0.008 0.000 0.974 400 Q CA 1.382 57.193 55.803 0.014 0.000 0.840 400 Q CB 0.374 29.137 28.738 0.042 0.000 0.898 400 Q HN 0.893 nan 8.270 nan 0.000 0.430 401 A N -0.045 122.788 122.820 0.021 0.000 2.589 401 A HA 0.547 4.873 4.320 0.011 0.000 0.296 401 A C -1.807 175.805 177.584 0.046 0.000 1.062 401 A CA -0.602 51.453 52.037 0.030 0.000 0.686 401 A CB 1.276 20.296 19.000 0.033 0.000 1.282 401 A HN 0.101 nan 8.150 nan 0.000 0.404 402 L N 2.797 124.062 121.223 0.070 0.000 2.481 402 L HA 0.490 4.837 4.340 0.011 0.000 0.255 402 L C -2.611 174.332 176.870 0.121 0.000 1.192 402 L CA -1.532 53.360 54.840 0.087 0.000 0.924 402 L CB 1.731 43.843 42.059 0.087 0.000 1.179 402 L HN 0.431 nan 8.230 nan 0.000 0.491 403 P HA 0.233 nan 4.420 nan 0.000 0.281 403 P C -0.956 176.431 177.300 0.146 0.000 1.286 403 P CA 0.109 63.276 63.100 0.112 0.000 0.772 403 P CB 0.914 32.657 31.700 0.071 0.000 0.862 404 L N 4.039 125.395 121.223 0.222 0.000 2.333 404 L HA 0.723 5.069 4.340 0.011 0.000 0.269 404 L C 0.500 177.553 176.870 0.305 0.000 1.010 404 L CA -1.230 53.808 54.840 0.330 0.000 0.818 404 L CB 2.197 44.534 42.059 0.463 0.000 1.306 404 L HN 0.206 nan 8.230 nan 0.000 0.430 405 V N -1.416 118.701 119.914 0.337 0.000 3.078 405 V HA 0.809 4.935 4.120 0.011 0.000 0.311 405 V C -1.619 174.726 176.094 0.419 0.000 1.138 405 V CA -0.631 61.742 62.300 0.120 0.000 1.007 405 V CB 1.792 33.624 31.823 0.015 0.000 1.045 405 V HN 0.976 nan 8.190 nan 0.000 0.432 406 W N 0.467 121.841 121.300 0.123 0.000 3.059 406 W HA 0.724 5.392 4.660 0.012 0.000 0.329 406 W C -1.667 174.892 176.519 0.065 0.000 1.246 406 W CA -0.679 56.736 57.345 0.118 0.000 1.190 406 W CB 0.896 30.451 29.460 0.159 0.000 1.423 406 W HN 0.686 nan 8.180 nan 0.000 0.571 407 D N 2.094 122.660 120.400 0.276 0.000 2.316 407 D HA 0.335 4.981 4.640 0.011 0.000 0.245 407 D C -1.467 174.985 176.300 0.253 0.000 1.171 407 D CA -2.439 51.651 54.000 0.149 0.000 0.856 407 D CB 1.827 42.696 40.800 0.115 0.000 1.090 407 D HN 0.075 nan 8.370 nan 0.000 0.476 408 P HA -0.088 nan 4.420 nan 0.000 0.221 408 P C 0.844 178.227 177.300 0.139 0.000 1.145 408 P CA 0.967 64.203 63.100 0.227 0.000 0.795 408 P CB 0.201 31.967 31.700 0.111 0.000 0.775 409 A N -0.504 122.375 122.820 0.097 0.000 2.121 409 A HA -0.111 4.215 4.320 0.011 0.000 0.218 409 A C 1.956 179.578 177.584 0.063 0.000 1.154 409 A CA 1.889 53.965 52.037 0.064 0.000 0.679 409 A CB -1.555 17.472 19.000 0.045 0.000 0.795 409 A HN 0.340 nan 8.150 nan 0.000 0.458 410 T N -2.371 112.237 114.554 0.090 0.000 3.107 410 T HA 0.176 4.533 4.350 0.011 0.000 0.249 410 T C 0.753 175.477 174.700 0.040 0.000 1.096 410 T CA 0.611 62.752 62.100 0.068 0.000 1.012 410 T CB -0.807 68.113 68.868 0.088 0.000 0.977 410 T HN 0.494 nan 8.240 nan 0.000 0.527 411 T N -0.721 113.856 114.554 0.038 0.000 2.944 411 T HA 0.568 4.925 4.350 0.011 0.000 0.284 411 T C -0.665 174.014 174.700 -0.034 0.000 1.010 411 T CA -0.988 61.094 62.100 -0.030 0.000 1.025 411 T CB 2.011 70.853 68.868 -0.043 0.000 1.079 411 T HN 0.184 nan 8.240 nan 0.000 0.516 412 K N 1.157 121.514 120.400 -0.071 0.000 2.449 412 K HA 0.607 4.934 4.320 0.011 0.000 0.257 412 K C -0.168 176.394 176.600 -0.063 0.000 0.989 412 K CA -0.704 55.550 56.287 -0.054 0.000 0.916 412 K CB 0.681 33.149 32.500 -0.053 0.000 1.136 412 K HN 0.890 nan 8.250 nan 0.000 0.439 413 A N 3.664 126.460 122.820 -0.039 0.000 2.545 413 A HA 0.268 4.595 4.320 0.011 0.000 0.253 413 A C 0.290 177.854 177.584 -0.034 0.000 1.074 413 A CA -0.071 51.945 52.037 -0.035 0.000 0.760 413 A CB -0.366 18.625 19.000 -0.017 0.000 1.005 413 A HN 0.748 nan 8.150 nan 0.000 0.506 414 V N 0.000 119.890 119.914 -0.040 0.000 2.409 414 V HA 0.000 4.127 4.120 0.011 0.000 0.244 414 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 414 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556