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 3nqi_1_D DATA FIRST_RESID 31 DATA SEQUENCE QQWAGVVKVN DRXGYVTFTD AAGTELIPTN TIPVTLNARX AYIYCQVDEX DATA SEQUENCE XXXXXXPKSI KITLLADPTG IDATAITTPK VGESGDVTTN APVGSLSFVS DATA SEQUENCE GYSTVAPFQF SENTIVLPVL YRVKNVTTTE DIKNELAKHT FTLVCYTDDI DATA SEQUENCE KSGDTILKLY LRYKVEDEPA AIAERATRTS SFKAYEISQI LREYTLKSGQ DATA SEQUENCE TKPAKITIVA QQNEYNNKLE DTSTIEKVYE IEYKTAE 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.031 176.000 0.052 0.000 1.003 31 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 31 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 32 Q N -0.025 119.822 119.800 0.079 0.000 2.205 32 Q HA 0.871 5.211 4.340 0.000 0.000 0.249 32 Q C -0.507 175.632 176.000 0.233 0.000 0.948 32 Q CA -0.921 54.941 55.803 0.099 0.000 0.895 32 Q CB 2.131 30.910 28.738 0.069 0.000 1.249 32 Q HN 0.813 nan 8.270 nan 0.000 0.458 33 W N -0.130 121.179 121.300 0.016 0.000 3.479 33 W HA 0.584 5.244 4.660 0.000 0.000 0.304 33 W C -2.058 174.490 176.519 0.050 0.000 1.243 33 W CA -0.328 57.031 57.345 0.023 0.000 1.202 33 W CB 1.451 30.893 29.460 -0.029 0.000 1.346 33 W HN 0.675 nan 8.180 nan 0.000 0.539 34 A N 3.376 125.767 122.820 -0.715 0.000 2.374 34 A HA 0.976 5.296 4.320 0.000 0.000 0.305 34 A C -0.485 176.104 177.584 -1.658 0.000 1.053 34 A CA -0.028 51.507 52.037 -0.837 0.000 0.726 34 A CB 1.350 20.173 19.000 -0.296 0.000 1.229 34 A HN 1.577 nan 8.150 nan 0.000 0.431 35 G N -0.468 107.229 108.800 -1.838 0.000 2.430 35 G HA2 0.533 4.493 3.960 0.000 0.000 0.300 35 G HA3 0.533 4.493 3.960 0.000 0.000 0.300 35 G C -1.567 172.849 174.900 -0.807 0.000 1.330 35 G CA -0.354 43.917 45.100 -1.383 0.000 0.813 35 G HN 1.065 nan 8.290 nan 0.000 0.487 36 V N 0.513 120.268 119.914 -0.266 0.000 2.498 36 V HA 0.603 4.723 4.120 0.000 0.000 0.279 36 V C 0.612 176.746 176.094 0.067 0.000 1.048 36 V CA -0.066 62.171 62.300 -0.105 0.000 0.967 36 V CB 0.752 32.521 31.823 -0.091 0.000 0.988 36 V HN 1.284 nan 8.190 nan 0.000 0.473 37 V N 2.117 121.997 119.914 -0.058 0.000 3.130 37 V HA 0.658 4.778 4.120 0.000 0.000 0.310 37 V C -0.541 175.504 176.094 -0.082 0.000 1.158 37 V CA -1.249 61.084 62.300 0.056 0.000 1.029 37 V CB 1.965 33.881 31.823 0.155 0.000 1.057 37 V HN 0.770 nan 8.190 nan 0.000 0.436 38 K N 1.249 121.693 120.400 0.073 0.000 2.144 38 K HA 0.680 5.000 4.320 0.000 0.000 0.270 38 K C -1.092 175.634 176.600 0.209 0.000 1.005 38 K CA -0.493 55.846 56.287 0.087 0.000 0.932 38 K CB 1.711 34.329 32.500 0.196 0.000 1.021 38 K HN 0.705 nan 8.250 nan 0.000 0.462 39 V N 3.641 123.641 119.914 0.144 0.000 2.427 39 V HA 0.243 4.364 4.120 0.000 0.000 0.286 39 V C -0.616 175.470 176.094 -0.014 0.000 1.034 39 V CA -0.829 61.525 62.300 0.091 0.000 0.893 39 V CB 1.230 33.114 31.823 0.103 0.000 0.982 39 V HN 0.849 nan 8.190 nan 0.000 0.452 40 N N 2.341 120.975 118.700 -0.110 0.000 2.314 40 N HA 0.468 5.208 4.740 0.000 0.000 0.304 40 N C -1.259 174.190 175.510 -0.101 0.000 1.073 40 N CA -0.787 52.218 53.050 -0.076 0.000 0.822 40 N CB 1.887 40.340 38.487 -0.056 0.000 1.280 40 N HN 0.690 nan 8.380 nan 0.000 0.489 41 D N 1.470 121.837 120.400 -0.056 0.000 2.467 41 D HA 0.185 4.825 4.640 0.000 0.000 0.220 41 D C -0.405 175.882 176.300 -0.021 0.000 1.103 41 D CA -0.444 53.527 54.000 -0.049 0.000 0.886 41 D CB 0.365 41.139 40.800 -0.043 0.000 1.025 41 D HN 0.266 nan 8.370 nan 0.000 0.514 45 Y N 1.228 121.500 120.300 -0.047 0.000 2.299 45 Y HA 0.564 5.114 4.550 0.000 0.000 0.326 45 Y C 0.523 176.361 175.900 -0.103 0.000 1.164 45 Y CA -0.700 57.363 58.100 -0.062 0.000 1.234 45 Y CB 1.806 40.235 38.460 -0.052 0.000 1.219 45 Y HN -0.099 nan 8.280 nan 0.000 0.497 46 V N 3.490 123.403 119.914 -0.001 0.000 2.432 46 V HA 0.417 4.537 4.120 0.000 0.000 0.275 46 V C 0.211 176.104 176.094 -0.336 0.000 1.043 46 V CA -0.479 61.709 62.300 -0.186 0.000 0.925 46 V CB 0.950 32.650 31.823 -0.205 0.000 0.985 46 V HN 0.974 nan 8.190 nan 0.000 0.466 47 T N 1.952 116.247 114.554 -0.431 0.000 2.858 47 T HA 0.830 5.180 4.350 0.000 0.000 0.285 47 T C -0.890 173.353 174.700 -0.760 0.000 1.052 47 T CA -0.628 61.175 62.100 -0.494 0.000 1.009 47 T CB 1.841 70.607 68.868 -0.170 0.000 1.241 47 T HN 0.149 nan 8.240 nan 0.000 0.542 48 F N -0.607 119.362 119.950 0.031 0.000 2.593 48 F HA 0.701 5.228 4.527 0.000 0.000 0.320 48 F C 0.267 176.089 175.800 0.037 0.000 1.060 48 F CA -0.884 57.139 58.000 0.039 0.000 0.940 48 F CB 2.595 41.623 39.000 0.046 0.000 1.268 48 F HN 0.583 nan 8.300 nan 0.000 0.475 49 T N 1.007 115.724 114.554 0.271 0.000 2.890 49 T HA 0.312 4.662 4.350 0.000 0.000 0.295 49 T C -1.014 173.846 174.700 0.266 0.000 0.993 49 T CA -0.907 61.307 62.100 0.191 0.000 0.979 49 T CB 0.870 69.834 68.868 0.160 0.000 0.967 49 T HN 0.593 nan 8.240 nan 0.000 0.441 50 D N 2.282 122.763 120.400 0.134 0.000 2.384 50 D HA 0.383 5.023 4.640 0.000 0.000 0.244 50 D C 1.542 177.908 176.300 0.110 0.000 1.251 50 D CA -0.487 53.600 54.000 0.145 0.000 0.961 50 D CB 0.439 41.127 40.800 -0.186 0.000 1.116 50 D HN 0.399 nan 8.370 nan 0.000 0.484 51 A N 0.141 122.994 122.820 0.054 0.000 1.972 51 A HA 0.028 4.348 4.320 0.000 0.000 0.219 51 A C 2.157 179.571 177.584 -0.283 0.000 1.169 51 A CA 2.103 53.899 52.037 -0.402 0.000 0.635 51 A CB -1.297 17.586 19.000 -0.195 0.000 0.810 51 A HN 0.732 nan 8.150 nan 0.000 0.446 52 A N -1.810 120.916 122.820 -0.157 0.000 2.172 52 A HA 0.332 4.652 4.320 0.000 0.000 0.216 52 A C 1.990 179.502 177.584 -0.119 0.000 1.154 52 A CA 1.455 53.411 52.037 -0.136 0.000 0.701 52 A CB -0.997 17.926 19.000 -0.128 0.000 0.789 52 A HN 1.930 nan 8.150 nan 0.000 0.465 53 G N -2.012 106.723 108.800 -0.109 0.000 2.176 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 53 G C 0.371 175.244 174.900 -0.044 0.000 0.979 53 G CA 0.454 45.515 45.100 -0.065 0.000 0.641 53 G HN 0.660 nan 8.290 nan 0.000 0.530 54 T N 0.756 115.270 114.554 -0.065 0.000 2.884 54 T HA 0.442 4.792 4.350 0.000 0.000 0.298 54 T C 0.272 174.950 174.700 -0.037 0.000 0.998 54 T CA 0.148 62.209 62.100 -0.065 0.000 1.124 54 T CB 1.881 70.684 68.868 -0.107 0.000 0.931 54 T HN 0.420 nan 8.240 nan 0.000 0.531 55 E N 2.741 122.928 120.200 -0.021 0.000 2.289 55 E HA 0.309 4.659 4.350 0.000 0.000 0.278 55 E C -0.907 175.696 176.600 0.005 0.000 1.032 55 E CA -0.492 55.912 56.400 0.006 0.000 0.854 55 E CB 0.416 30.116 29.700 0.000 0.000 1.046 55 E HN 0.479 nan 8.360 nan 0.000 0.409 56 L N 6.333 127.590 121.223 0.056 0.000 2.280 56 L HA 0.438 4.778 4.340 0.000 0.000 0.287 56 L C -0.370 176.569 176.870 0.116 0.000 1.023 56 L CA -0.631 54.257 54.840 0.079 0.000 0.819 56 L CB 1.090 43.220 42.059 0.119 0.000 1.212 56 L HN 0.525 nan 8.230 nan 0.000 0.420 57 I N 5.174 125.780 120.570 0.060 0.000 2.328 57 I HA 0.307 4.477 4.170 0.000 0.000 0.287 57 I C -2.187 173.964 176.117 0.058 0.000 1.012 57 I CA -1.979 59.342 61.300 0.035 0.000 1.195 57 I CB 1.492 39.488 38.000 -0.007 0.000 1.350 57 I HN 0.280 nan 8.210 nan 0.000 0.464 58 P HA 0.083 nan 4.420 nan 0.000 0.271 58 P C 0.545 177.871 177.300 0.044 0.000 1.216 58 P CA -0.151 63.010 63.100 0.102 0.000 0.771 58 P CB 0.641 32.435 31.700 0.157 0.000 0.864 59 T N -1.800 112.774 114.554 0.033 0.000 3.129 59 T HA 0.187 4.537 4.350 0.000 0.000 0.267 59 T C 0.387 175.097 174.700 0.018 0.000 1.018 59 T CA -0.449 61.658 62.100 0.011 0.000 0.903 59 T CB -1.042 67.826 68.868 -0.000 0.000 1.067 59 T HN 0.127 nan 8.240 nan 0.000 0.549 60 N N 2.574 121.296 118.700 0.036 0.000 2.454 60 N HA 0.168 4.908 4.740 0.000 0.000 0.254 60 N C 1.531 177.062 175.510 0.036 0.000 1.228 60 N CA 0.692 53.765 53.050 0.038 0.000 0.900 60 N CB 1.033 39.554 38.487 0.055 0.000 1.089 60 N HN 0.414 nan 8.380 nan 0.000 0.449 61 T N -1.392 113.180 114.554 0.030 0.000 3.043 61 T HA 0.093 4.443 4.350 0.000 0.000 0.263 61 T C 0.836 175.559 174.700 0.039 0.000 1.094 61 T CA 0.435 62.553 62.100 0.029 0.000 1.127 61 T CB 0.096 68.977 68.868 0.021 0.000 0.905 61 T HN 0.248 nan 8.240 nan 0.000 0.490 62 I N 3.487 124.083 120.570 0.043 0.000 2.371 62 I HA 0.375 4.546 4.170 0.000 0.000 0.290 62 I C -2.286 173.868 176.117 0.062 0.000 1.028 62 I CA -3.435 57.894 61.300 0.048 0.000 1.345 62 I CB 0.437 38.464 38.000 0.044 0.000 1.407 62 I HN 0.028 nan 8.210 nan 0.000 0.501 63 P HA 0.045 nan 4.420 nan 0.000 0.265 63 P C -0.290 177.054 177.300 0.074 0.000 1.193 63 P CA -0.152 62.996 63.100 0.081 0.000 0.765 63 P CB 0.435 32.177 31.700 0.069 0.000 0.823 64 V N 3.506 123.471 119.914 0.086 0.000 2.470 64 V HA 0.083 4.203 4.120 0.000 0.000 0.276 64 V C 1.422 177.549 176.094 0.054 0.000 1.040 64 V CA 0.765 63.119 62.300 0.091 0.000 1.008 64 V CB 0.324 32.215 31.823 0.112 0.000 0.990 64 V HN 0.789 nan 8.190 nan 0.000 0.477 65 T N 2.005 116.592 114.554 0.054 0.000 3.084 65 T HA 0.235 4.585 4.350 0.000 0.000 0.270 65 T C 0.278 174.999 174.700 0.036 0.000 1.008 65 T CA -0.399 61.718 62.100 0.028 0.000 0.900 65 T CB -0.004 68.876 68.868 0.021 0.000 1.084 65 T HN 0.274 nan 8.240 nan 0.000 0.538 66 L N 3.456 124.720 121.223 0.068 0.000 2.640 66 L HA 0.269 4.609 4.340 0.000 0.000 0.280 66 L C -0.028 176.871 176.870 0.049 0.000 1.229 66 L CA 0.321 55.209 54.840 0.081 0.000 0.919 66 L CB -0.130 42.019 42.059 0.150 0.000 1.168 66 L HN 0.253 nan 8.230 nan 0.000 0.496 67 N N 4.307 123.030 118.700 0.039 0.000 2.609 67 N HA 0.722 5.462 4.740 0.000 0.000 0.234 67 N C -1.298 174.230 175.510 0.029 0.000 1.001 67 N CA 0.291 53.355 53.050 0.022 0.000 0.926 67 N CB 0.785 39.279 38.487 0.013 0.000 1.130 67 N HN 0.810 nan 8.380 nan 0.000 0.510 68 A N 2.286 125.126 122.820 0.033 0.000 2.604 68 A HA 0.550 4.870 4.320 0.000 0.000 0.295 68 A C -0.552 177.048 177.584 0.026 0.000 1.067 68 A CA -0.822 51.233 52.037 0.031 0.000 0.683 68 A CB 1.279 20.311 19.000 0.052 0.000 1.281 68 A HN 0.561 nan 8.150 nan 0.000 0.407 72 Y N 1.183 121.442 120.300 -0.069 0.000 2.341 72 Y HA 0.732 5.282 4.550 0.000 0.000 0.338 72 Y C -0.196 175.643 175.900 -0.102 0.000 0.965 72 Y CA -0.530 57.518 58.100 -0.087 0.000 1.108 72 Y CB 1.254 39.710 38.460 -0.006 0.000 1.180 72 Y HN 0.878 nan 8.280 nan 0.000 0.458 73 I N 3.657 123.894 120.570 -0.554 0.000 2.730 73 I HA 0.506 4.676 4.170 0.000 0.000 0.298 73 I C -2.291 173.639 176.117 -0.310 0.000 1.089 73 I CA -1.128 59.965 61.300 -0.346 0.000 1.041 73 I CB 2.463 40.173 38.000 -0.483 0.000 1.235 73 I HN 0.592 nan 8.210 nan 0.000 0.423 74 Y N 6.659 126.836 120.300 -0.206 0.000 2.334 74 Y HA 0.721 5.271 4.550 0.000 0.000 0.336 74 Y C -0.433 175.439 175.900 -0.046 0.000 0.960 74 Y CA -1.538 56.489 58.100 -0.122 0.000 1.164 74 Y CB 1.080 39.523 38.460 -0.028 0.000 1.155 74 Y HN 1.046 nan 8.280 nan 0.000 0.478 75 C N 4.568 123.822 119.300 -0.078 0.000 3.213 75 C HA 0.866 5.326 4.460 0.000 0.000 0.319 75 C C -1.181 173.743 174.990 -0.109 0.000 1.386 75 C CA -0.850 58.102 59.018 -0.110 0.000 1.494 75 C CB 1.678 29.426 27.740 0.013 0.000 1.905 75 C HN 0.923 nan 8.230 nan 0.000 0.456 76 Q N 1.040 120.787 119.800 -0.087 0.000 2.331 76 Q HA 0.656 4.996 4.340 0.000 0.000 0.272 76 Q C -1.280 174.704 176.000 -0.028 0.000 1.062 76 Q CA -0.481 55.288 55.803 -0.057 0.000 0.806 76 Q CB 2.274 30.953 28.738 -0.097 0.000 1.312 76 Q HN 0.823 nan 8.270 nan 0.000 0.431 77 V N 2.991 122.895 119.914 -0.017 0.000 2.811 77 V HA 0.102 4.223 4.120 0.000 0.000 0.302 77 V C 0.083 176.164 176.094 -0.021 0.000 1.063 77 V CA -0.027 62.259 62.300 -0.023 0.000 1.088 77 V CB 0.958 32.764 31.823 -0.029 0.000 0.982 77 V HN 0.813 nan 8.190 nan 0.000 0.485 78 D N 1.588 121.975 120.400 -0.020 0.000 2.348 78 D HA 0.508 5.148 4.640 0.000 0.000 0.249 78 D C 0.551 176.840 176.300 -0.018 0.000 1.110 78 D CA 0.065 54.054 54.000 -0.018 0.000 0.967 78 D CB 0.842 41.633 40.800 -0.016 0.000 1.139 78 D HN 0.789 nan 8.370 nan 0.000 0.466 88 K N -0.054 120.323 120.400 -0.038 0.000 2.137 88 K HA 0.530 4.850 4.320 0.000 0.000 0.202 88 K C 1.128 177.706 176.600 -0.036 0.000 1.052 88 K CA 2.139 58.404 56.287 -0.036 0.000 0.961 88 K CB 0.066 32.549 32.500 -0.028 0.000 0.741 88 K HN 0.812 nan 8.250 nan 0.000 0.452 89 S N -0.837 114.843 115.700 -0.035 0.000 2.536 89 S HA 0.765 5.235 4.470 0.000 0.000 0.298 89 S C -0.980 173.597 174.600 -0.037 0.000 1.083 89 S CA -0.528 57.653 58.200 -0.032 0.000 0.995 89 S CB 1.295 64.479 63.200 -0.027 0.000 1.058 89 S HN 0.350 nan 8.310 nan 0.000 0.488 90 I N 2.303 122.850 120.570 -0.038 0.000 2.499 90 I HA 0.342 4.512 4.170 0.000 0.000 0.288 90 I C -0.476 175.626 176.117 -0.024 0.000 1.048 90 I CA -0.718 60.557 61.300 -0.041 0.000 1.062 90 I CB 1.981 39.943 38.000 -0.064 0.000 1.238 90 I HN 0.332 nan 8.210 nan 0.000 0.426 91 K N 6.909 127.297 120.400 -0.021 0.000 2.322 91 K HA 0.542 4.862 4.320 0.000 0.000 0.283 91 K C -0.545 176.052 176.600 -0.006 0.000 1.042 91 K CA -0.152 56.129 56.287 -0.010 0.000 0.958 91 K CB 1.051 33.542 32.500 -0.016 0.000 0.984 91 K HN 0.519 nan 8.250 nan 0.000 0.473 92 I N -1.741 118.837 120.570 0.014 0.000 3.108 92 I HA 0.488 4.658 4.170 0.000 0.000 0.312 92 I C -0.610 175.519 176.117 0.020 0.000 1.095 92 I CA -0.801 60.508 61.300 0.014 0.000 1.000 92 I CB 2.458 40.474 38.000 0.027 0.000 1.229 92 I HN 0.194 nan 8.210 nan 0.000 0.454 93 T N 3.967 118.521 114.554 0.001 0.000 2.786 93 T HA 0.548 4.898 4.350 0.000 0.000 0.283 93 T C -0.268 174.419 174.700 -0.022 0.000 0.992 93 T CA -0.406 61.692 62.100 -0.004 0.000 0.954 93 T CB 1.102 69.957 68.868 -0.023 0.000 0.934 93 T HN 0.378 nan 8.240 nan 0.000 0.440 94 L N 3.776 125.003 121.223 0.007 0.000 2.380 94 L HA 0.335 4.675 4.340 0.000 0.000 0.273 94 L C 0.990 177.832 176.870 -0.047 0.000 1.138 94 L CA -0.225 54.609 54.840 -0.011 0.000 0.832 94 L CB 0.518 42.606 42.059 0.049 0.000 1.124 94 L HN 0.603 nan 8.230 nan 0.000 0.454 95 L N 3.438 124.593 121.223 -0.114 0.000 2.728 95 L HA 0.488 4.828 4.340 0.000 0.000 0.238 95 L C 0.335 177.236 176.870 0.052 0.000 1.143 95 L CA -0.053 54.698 54.840 -0.149 0.000 0.937 95 L CB 0.101 41.817 42.059 -0.572 0.000 1.225 95 L HN 0.745 nan 8.230 nan 0.000 0.507 96 A N -0.828 122.049 122.820 0.096 0.000 2.597 96 A HA 0.368 4.688 4.320 0.000 0.000 0.292 96 A C -1.666 175.980 177.584 0.103 0.000 1.057 96 A CA -0.657 51.465 52.037 0.142 0.000 0.674 96 A CB 1.051 20.195 19.000 0.240 0.000 1.278 96 A HN -0.039 nan 8.150 nan 0.000 0.416 97 D N 1.691 122.148 120.400 0.095 0.000 2.434 97 D HA 0.434 5.074 4.640 0.000 0.000 0.252 97 D C -2.068 174.288 176.300 0.094 0.000 1.185 97 D CA -0.311 53.742 54.000 0.088 0.000 0.886 97 D CB 0.422 41.268 40.800 0.077 0.000 1.148 97 D HN 0.216 nan 8.370 nan 0.000 0.483 98 P HA 0.107 nan 4.420 nan 0.000 0.266 98 P C -0.814 176.546 177.300 0.099 0.000 1.195 98 P CA -0.086 63.060 63.100 0.076 0.000 0.768 98 P CB 0.617 32.385 31.700 0.114 0.000 0.838 99 T N 1.626 116.244 114.554 0.107 0.000 2.779 99 T HA 0.503 4.853 4.350 0.000 0.000 0.280 99 T C 0.494 175.253 174.700 0.100 0.000 0.987 99 T CA -0.588 61.576 62.100 0.106 0.000 0.966 99 T CB 1.288 70.227 68.868 0.118 0.000 0.933 99 T HN 0.449 nan 8.240 nan 0.000 0.442 100 G N 1.713 110.561 108.800 0.079 0.000 2.406 100 G HA2 0.469 4.429 3.960 0.000 0.000 0.251 100 G HA3 0.469 4.429 3.960 0.000 0.000 0.251 100 G C 0.677 175.598 174.900 0.035 0.000 1.271 100 G CA -0.623 44.511 45.100 0.057 0.000 0.859 100 G HN 0.938 nan 8.290 nan 0.000 0.540 101 I N -1.168 119.406 120.570 0.006 0.000 3.947 101 I HA 0.268 4.438 4.170 0.000 0.000 0.327 101 I C -0.765 175.286 176.117 -0.110 0.000 1.519 101 I CA -0.697 60.587 61.300 -0.027 0.000 1.122 101 I CB 0.521 38.528 38.000 0.012 0.000 1.146 101 I HN 0.080 nan 8.210 nan 0.000 0.442 102 D N 3.642 123.981 120.400 -0.102 0.000 2.455 102 D HA 0.440 5.081 4.640 0.000 0.000 0.241 102 D C 0.151 176.327 176.300 -0.207 0.000 1.138 102 D CA 0.599 54.505 54.000 -0.158 0.000 0.877 102 D CB 1.894 42.642 40.800 -0.087 0.000 1.187 102 D HN 0.503 nan 8.370 nan 0.000 0.451 103 A N 1.899 124.487 122.820 -0.387 0.000 2.469 103 A HA 0.596 4.916 4.320 0.000 0.000 0.299 103 A C -0.226 177.226 177.584 -0.220 0.000 1.098 103 A CA -0.737 51.079 52.037 -0.369 0.000 0.737 103 A CB 1.514 20.127 19.000 -0.645 0.000 1.312 103 A HN 0.357 nan 8.150 nan 0.000 0.414 104 T N 1.555 116.135 114.554 0.044 0.000 2.817 104 T HA 0.572 4.922 4.350 0.000 0.000 0.293 104 T C 0.141 175.016 174.700 0.292 0.000 0.964 104 T CA 0.447 62.626 62.100 0.132 0.000 1.085 104 T CB 1.064 69.988 68.868 0.094 0.000 0.921 104 T HN 1.187 nan 8.240 nan 0.000 0.502 105 A N 3.463 126.420 122.820 0.229 0.000 2.331 105 A HA 0.797 5.117 4.320 0.000 0.000 0.320 105 A C -0.381 177.237 177.584 0.058 0.000 1.138 105 A CA -0.840 51.290 52.037 0.155 0.000 0.790 105 A CB 0.237 19.331 19.000 0.157 0.000 1.206 105 A HN 0.886 nan 8.150 nan 0.000 0.470 106 I N -0.282 120.289 120.570 0.002 0.000 2.934 106 I HA 0.873 5.044 4.170 0.000 0.000 0.306 106 I C -0.083 175.990 176.117 -0.073 0.000 1.110 106 I CA -0.437 60.849 61.300 -0.024 0.000 1.019 106 I CB 2.482 40.469 38.000 -0.021 0.000 1.227 106 I HN 0.520 nan 8.210 nan 0.000 0.434 107 T N 0.650 115.170 114.554 -0.056 0.000 2.888 107 T HA 0.793 5.143 4.350 0.000 0.000 0.284 107 T C -0.213 174.450 174.700 -0.063 0.000 1.017 107 T CA -0.611 61.446 62.100 -0.071 0.000 1.022 107 T CB 1.540 70.394 68.868 -0.024 0.000 1.013 107 T HN 0.990 nan 8.240 nan 0.000 0.465 108 T N 1.443 115.954 114.554 -0.071 0.000 2.889 108 T HA 0.510 4.860 4.350 0.000 0.000 0.315 108 T C -2.327 172.417 174.700 0.073 0.000 1.291 108 T CA -1.425 60.675 62.100 0.001 0.000 1.028 108 T CB 1.617 70.493 68.868 0.013 0.000 1.235 108 T HN 0.279 nan 8.240 nan 0.000 0.491 109 P HA 0.075 nan 4.420 nan 0.000 0.216 109 P C -0.294 177.106 177.300 0.167 0.000 1.153 109 P CA 1.167 64.327 63.100 0.100 0.000 0.848 109 P CB 0.108 31.844 31.700 0.059 0.000 0.787 110 K N -4.211 116.308 120.400 0.198 0.000 2.617 110 K HA 0.398 4.718 4.320 0.000 0.000 0.293 110 K C -1.164 175.462 176.600 0.044 0.000 1.034 110 K CA -1.000 55.352 56.287 0.109 0.000 0.884 110 K CB 0.689 33.175 32.500 -0.023 0.000 1.541 110 K HN -0.434 nan 8.250 nan 0.000 0.409 111 V N 1.392 121.091 119.914 -0.357 0.000 2.617 111 V HA 0.189 4.309 4.120 0.000 0.000 0.304 111 V C 1.436 177.482 176.094 -0.079 0.000 1.040 111 V CA 2.212 64.339 62.300 -0.288 0.000 1.149 111 V CB 0.019 31.585 31.823 -0.428 0.000 0.914 111 V HN 1.093 nan 8.190 nan 0.000 0.487 112 G N 3.532 112.331 108.800 -0.002 0.000 2.258 112 G HA2 -0.174 3.786 3.960 0.000 0.000 0.233 112 G HA3 -0.174 3.786 3.960 0.000 0.000 0.233 112 G C 0.209 175.123 174.900 0.023 0.000 1.006 112 G CA 0.015 45.116 45.100 0.001 0.000 0.620 112 G HN 0.599 nan 8.290 nan 0.000 0.511 113 E N 1.243 121.471 120.200 0.047 0.000 2.392 113 E HA 0.541 4.891 4.350 0.000 0.000 0.256 113 E C 1.121 177.746 176.600 0.041 0.000 1.145 113 E CA 0.542 56.968 56.400 0.043 0.000 0.929 113 E CB 0.355 30.089 29.700 0.056 0.000 0.998 113 E HN 0.825 nan 8.360 nan 0.000 0.442 114 S N -0.126 115.590 115.700 0.027 0.000 2.563 114 S HA 0.274 4.744 4.470 0.000 0.000 0.294 114 S C 1.199 175.812 174.600 0.022 0.000 1.279 114 S CA 0.648 58.860 58.200 0.020 0.000 1.069 114 S CB -0.190 63.019 63.200 0.014 0.000 0.828 114 S HN 0.641 nan 8.310 nan 0.000 0.497 115 G N 1.998 110.809 108.800 0.018 0.000 2.241 115 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 115 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 115 G C 0.111 175.021 174.900 0.017 0.000 0.998 115 G CA 0.347 45.455 45.100 0.013 0.000 0.621 115 G HN 0.988 nan 8.290 nan 0.000 0.519 116 D N 0.345 120.767 120.400 0.038 0.000 2.362 116 D HA 0.488 5.128 4.640 0.000 0.000 0.242 116 D C 0.402 176.731 176.300 0.049 0.000 1.132 116 D CA 0.124 54.164 54.000 0.065 0.000 0.907 116 D CB 1.340 42.221 40.800 0.134 0.000 1.195 116 D HN 0.324 nan 8.370 nan 0.000 0.429 117 V N 2.182 122.131 119.914 0.059 0.000 2.555 117 V HA 0.362 4.483 4.120 0.000 0.000 0.302 117 V C 0.199 176.323 176.094 0.049 0.000 1.038 117 V CA -0.770 61.555 62.300 0.041 0.000 0.887 117 V CB 2.034 33.880 31.823 0.038 0.000 0.991 117 V HN 0.589 nan 8.190 nan 0.000 0.434 118 T N 2.887 117.452 114.554 0.018 0.000 2.744 118 T HA 0.249 4.599 4.350 0.000 0.000 0.291 118 T C 0.290 174.987 174.700 -0.006 0.000 0.957 118 T CA -0.090 62.014 62.100 0.008 0.000 1.002 118 T CB 0.742 69.603 68.868 -0.012 0.000 0.919 118 T HN 0.740 nan 8.240 nan 0.000 0.468 119 T N 4.379 118.943 114.554 0.017 0.000 2.888 119 T HA 0.087 4.437 4.350 0.000 0.000 0.301 119 T C 1.302 175.973 174.700 -0.048 0.000 1.001 119 T CA -0.303 61.800 62.100 0.004 0.000 1.147 119 T CB 0.057 68.968 68.868 0.073 0.000 0.931 119 T HN 0.722 nan 8.240 nan 0.000 0.541 120 N N 0.879 119.500 118.700 -0.132 0.000 2.241 120 N HA 0.400 5.140 4.740 0.000 0.000 0.238 120 N C -0.560 174.841 175.510 -0.181 0.000 1.244 120 N CA -0.563 52.405 53.050 -0.137 0.000 0.880 120 N CB 0.752 39.152 38.487 -0.145 0.000 1.179 120 N HN 0.583 nan 8.380 nan 0.000 0.513 121 A N 0.432 123.122 122.820 -0.217 0.000 2.605 121 A HA 0.668 4.988 4.320 0.000 0.000 0.294 121 A C -3.258 174.348 177.584 0.037 0.000 1.062 121 A CA -0.981 50.944 52.037 -0.185 0.000 0.682 121 A CB 1.718 20.447 19.000 -0.452 0.000 1.278 121 A HN 0.078 nan 8.150 nan 0.000 0.410 122 P HA 0.483 nan 4.420 nan 0.000 0.292 122 P C 0.135 177.683 177.300 0.413 0.000 1.283 122 P CA -0.254 63.008 63.100 0.270 0.000 0.835 122 P CB 1.446 33.250 31.700 0.172 0.000 1.017 123 V N 0.740 120.882 119.914 0.379 0.000 3.051 123 V HA 0.435 4.555 4.120 0.000 0.000 0.306 123 V C 1.685 177.877 176.094 0.163 0.000 1.083 123 V CA 0.673 63.118 62.300 0.242 0.000 1.104 123 V CB -0.292 31.590 31.823 0.097 0.000 1.027 123 V HN 0.692 nan 8.190 nan 0.000 0.483 124 G N 0.984 109.844 108.800 0.100 0.000 2.404 124 G HA2 0.232 4.192 3.960 0.000 0.000 0.214 124 G HA3 0.232 4.192 3.960 0.000 0.000 0.214 124 G C 0.656 175.580 174.900 0.041 0.000 1.189 124 G CA 0.925 46.040 45.100 0.026 0.000 0.789 124 G HN 1.267 nan 8.290 nan 0.000 0.533 125 S N -2.288 113.446 115.700 0.057 0.000 2.578 125 S HA 0.389 4.859 4.470 0.000 0.000 0.272 125 S C -0.333 174.343 174.600 0.127 0.000 1.145 125 S CA -0.720 57.569 58.200 0.148 0.000 0.835 125 S CB 0.548 63.857 63.200 0.182 0.000 1.104 125 S HN 0.056 nan 8.310 nan 0.000 0.458 126 L N 1.738 122.982 121.223 0.035 0.000 2.667 126 L HA 0.430 4.770 4.340 0.000 0.000 0.232 126 L C 0.526 177.310 176.870 -0.144 0.000 1.138 126 L CA 0.064 54.768 54.840 -0.228 0.000 0.921 126 L CB 0.804 42.350 42.059 -0.855 0.000 1.180 126 L HN 0.489 nan 8.230 nan 0.000 0.487 127 S N 0.560 116.336 115.700 0.128 0.000 2.575 127 S HA 0.736 5.207 4.470 0.000 0.000 0.278 127 S C -0.890 173.815 174.600 0.176 0.000 1.139 127 S CA -0.506 57.713 58.200 0.031 0.000 0.954 127 S CB 1.118 64.430 63.200 0.187 0.000 1.054 127 S HN 0.192 nan 8.310 nan 0.000 0.483 128 F N 1.018 120.963 119.950 -0.008 0.000 2.926 128 F HA 0.631 5.158 4.527 0.000 0.000 0.321 128 F C -1.568 174.215 175.800 -0.027 0.000 1.168 128 F CA -1.352 56.630 58.000 -0.030 0.000 0.890 128 F CB 0.501 39.459 39.000 -0.070 0.000 1.357 128 F HN 0.194 nan 8.300 nan 0.000 0.468 129 V N 1.744 121.765 119.914 0.179 0.000 2.408 129 V HA 0.602 4.722 4.120 0.000 0.000 0.267 129 V C 0.275 176.450 176.094 0.135 0.000 1.047 129 V CA 0.388 62.733 62.300 0.076 0.000 0.937 129 V CB 0.144 32.003 31.823 0.060 0.000 0.999 129 V HN 1.079 nan 8.190 nan 0.000 0.472 130 S N 3.752 119.473 115.700 0.035 0.000 2.566 130 S HA 0.746 5.217 4.470 0.000 0.000 0.324 130 S C 0.715 175.333 174.600 0.030 0.000 1.081 130 S CA 0.046 58.285 58.200 0.064 0.000 1.105 130 S CB 0.879 64.122 63.200 0.073 0.000 0.981 130 S HN 1.690 nan 8.310 nan 0.000 0.464 131 G N 0.990 109.802 108.800 0.020 0.000 2.509 131 G HA2 0.034 3.994 3.960 0.000 0.000 0.259 131 G HA3 0.034 3.994 3.960 0.000 0.000 0.259 131 G C 0.966 175.868 174.900 0.003 0.000 1.169 131 G CA 0.643 45.745 45.100 0.003 0.000 0.953 131 G HN 2.033 nan 8.290 nan 0.000 0.563 132 Y N -0.071 120.229 120.300 -0.001 0.000 2.523 132 Y HA 0.705 5.255 4.550 0.000 0.000 0.279 132 Y C 2.140 178.037 175.900 -0.005 0.000 1.139 132 Y CA 1.715 59.815 58.100 -0.000 0.000 1.296 132 Y CB -0.641 37.821 38.460 0.003 0.000 1.045 132 Y HN 2.132 nan 8.280 nan 0.000 0.538 133 S N 0.231 115.924 115.700 -0.012 0.000 2.578 133 S HA 0.691 5.161 4.470 0.000 0.000 0.301 133 S C 0.530 175.109 174.600 -0.035 0.000 1.091 133 S CA -0.273 57.913 58.200 -0.025 0.000 1.032 133 S CB 0.147 63.323 63.200 -0.039 0.000 1.064 133 S HN 1.129 nan 8.310 nan 0.000 0.508 134 T N 0.369 114.898 114.554 -0.041 0.000 2.899 134 T HA 0.619 4.969 4.350 0.000 0.000 0.295 134 T C 0.064 174.699 174.700 -0.108 0.000 1.033 134 T CA -0.338 61.723 62.100 -0.065 0.000 1.084 134 T CB 0.345 69.192 68.868 -0.034 0.000 0.979 134 T HN 1.211 nan 8.240 nan 0.000 0.532 135 V N 0.421 120.216 119.914 -0.199 0.000 3.040 135 V HA 0.955 5.075 4.120 0.000 0.000 0.312 135 V C -0.719 175.265 176.094 -0.183 0.000 1.115 135 V CA 0.366 62.555 62.300 -0.185 0.000 0.998 135 V CB 1.669 33.387 31.823 -0.176 0.000 1.042 135 V HN 1.637 nan 8.190 nan 0.000 0.433 136 A N 5.114 127.922 122.820 -0.019 0.000 2.581 136 A HA 0.911 5.231 4.320 0.000 0.000 0.290 136 A C -3.189 174.495 177.584 0.168 0.000 1.119 136 A CA -1.404 50.646 52.037 0.022 0.000 0.670 136 A CB 1.708 20.759 19.000 0.084 0.000 1.280 136 A HN 0.599 nan 8.150 nan 0.000 0.425 137 P HA 0.369 nan 4.420 nan 0.000 0.260 137 P C -0.927 176.501 177.300 0.213 0.000 1.172 137 P CA 0.904 64.039 63.100 0.059 0.000 0.760 137 P CB -0.300 31.366 31.700 -0.057 0.000 0.773 138 F N -0.032 119.953 119.950 0.058 0.000 2.643 138 F HA 0.538 5.066 4.527 0.000 0.000 0.314 138 F C -0.754 175.112 175.800 0.109 0.000 1.096 138 F CA -1.601 56.443 58.000 0.073 0.000 0.953 138 F CB 1.431 40.469 39.000 0.064 0.000 1.345 138 F HN 0.130 nan 8.300 nan 0.000 0.468 139 Q N 1.738 121.711 119.800 0.288 0.000 2.294 139 Q HA 0.253 4.593 4.340 0.000 0.000 0.257 139 Q C -0.544 175.637 176.000 0.301 0.000 0.955 139 Q CA -0.522 55.399 55.803 0.197 0.000 0.936 139 Q CB 0.947 29.777 28.738 0.154 0.000 1.188 139 Q HN 0.848 nan 8.270 nan 0.000 0.420 140 F N 2.967 122.963 119.950 0.076 0.000 2.219 140 F HA 0.076 4.603 4.527 0.000 0.000 0.294 140 F C 0.570 176.429 175.800 0.098 0.000 1.086 140 F CA 1.021 59.105 58.000 0.141 0.000 1.330 140 F CB 0.527 39.564 39.000 0.062 0.000 1.047 140 F HN 0.606 nan 8.300 nan 0.000 0.495 141 S N -1.479 114.300 115.700 0.132 0.000 2.752 141 S HA 0.284 4.754 4.470 0.000 0.000 0.284 141 S C 0.406 175.055 174.600 0.082 0.000 1.189 141 S CA -0.557 57.666 58.200 0.038 0.000 0.835 141 S CB 1.064 64.357 63.200 0.155 0.000 1.192 141 S HN 0.175 nan 8.310 nan 0.000 0.506 142 E N 0.613 120.846 120.200 0.054 0.000 2.204 142 E HA -0.029 4.321 4.350 0.000 0.000 0.194 142 E C 0.775 177.521 176.600 0.243 0.000 0.989 142 E CA 0.879 57.341 56.400 0.104 0.000 0.824 142 E CB -0.198 29.538 29.700 0.060 0.000 0.756 142 E HN 0.483 nan 8.360 nan 0.000 0.477 143 N N -0.078 118.730 118.700 0.180 0.000 2.254 143 N HA 0.024 4.764 4.740 0.000 0.000 0.190 143 N C -0.293 175.309 175.510 0.153 0.000 1.107 143 N CA 0.444 53.589 53.050 0.158 0.000 0.869 143 N CB 1.280 39.841 38.487 0.124 0.000 0.983 143 N HN -0.087 nan 8.380 nan 0.000 0.487 144 T N 1.746 116.411 114.554 0.186 0.000 2.921 144 T HA 0.540 4.890 4.350 0.000 0.000 0.297 144 T C -0.143 174.649 174.700 0.154 0.000 1.013 144 T CA -0.653 61.545 62.100 0.164 0.000 0.990 144 T CB 2.002 70.977 68.868 0.179 0.000 1.023 144 T HN 0.054 nan 8.240 nan 0.000 0.447 145 I N -0.222 120.404 120.570 0.094 0.000 2.693 145 I HA 0.942 5.112 4.170 0.000 0.000 0.303 145 I C -1.079 174.991 176.117 -0.079 0.000 1.025 145 I CA -1.306 59.993 61.300 -0.001 0.000 1.086 145 I CB 1.897 39.900 38.000 0.005 0.000 1.268 145 I HN 0.252 nan 8.210 nan 0.000 0.440 146 V N 5.192 124.872 119.914 -0.391 0.000 2.540 146 V HA 0.455 4.575 4.120 0.000 0.000 0.302 146 V C -0.490 175.452 176.094 -0.254 0.000 1.035 146 V CA -0.530 61.521 62.300 -0.415 0.000 0.873 146 V CB 1.685 32.980 31.823 -0.880 0.000 0.992 146 V HN 0.459 nan 8.190 nan 0.000 0.428 147 L N 7.353 128.578 121.223 0.003 0.000 2.298 147 L HA 0.567 4.907 4.340 0.000 0.000 0.284 147 L C -2.439 174.454 176.870 0.038 0.000 1.013 147 L CA -1.885 52.952 54.840 -0.005 0.000 0.824 147 L CB 1.457 43.507 42.059 -0.015 0.000 1.221 147 L HN 0.408 nan 8.230 nan 0.000 0.418 148 P HA 0.230 nan 4.420 nan 0.000 0.271 148 P C -1.016 176.246 177.300 -0.064 0.000 1.216 148 P CA -0.291 62.739 63.100 -0.116 0.000 0.776 148 P CB 0.900 32.410 31.700 -0.317 0.000 0.881 149 V N 1.498 121.356 119.914 -0.094 0.000 2.525 149 V HA 0.604 4.724 4.120 0.000 0.000 0.299 149 V C -0.904 175.101 176.094 -0.147 0.000 1.034 149 V CA -1.083 61.098 62.300 -0.199 0.000 0.863 149 V CB 1.570 32.937 31.823 -0.760 0.000 0.999 149 V HN 0.324 nan 8.190 nan 0.000 0.423 150 L N 7.564 128.657 121.223 -0.217 0.000 2.287 150 L HA 0.889 5.229 4.340 0.000 0.000 0.287 150 L C -0.751 176.065 176.870 -0.090 0.000 1.022 150 L CA 0.004 54.561 54.840 -0.472 0.000 0.814 150 L CB 1.114 42.678 42.059 -0.824 0.000 1.217 150 L HN 0.901 nan 8.230 nan 0.000 0.420 151 Y N 2.085 122.223 120.300 -0.270 0.000 2.689 151 Y HA 0.750 5.300 4.550 0.000 0.000 0.333 151 Y C -1.139 174.718 175.900 -0.071 0.000 1.190 151 Y CA -1.712 56.331 58.100 -0.095 0.000 1.063 151 Y CB 1.073 39.520 38.460 -0.021 0.000 1.294 151 Y HN 0.435 nan 8.280 nan 0.000 0.466 152 R N 1.452 122.006 120.500 0.090 0.000 2.393 152 R HA 0.727 5.067 4.340 0.000 0.000 0.310 152 R C -0.812 175.529 176.300 0.068 0.000 0.968 152 R CA -0.939 55.156 56.100 -0.009 0.000 0.867 152 R CB 2.084 32.424 30.300 0.066 0.000 1.124 152 R HN 0.737 nan 8.270 nan 0.000 0.450 153 V N -0.927 118.950 119.914 -0.062 0.000 3.103 153 V HA 0.543 4.663 4.120 0.000 0.000 0.318 153 V C -0.182 175.945 176.094 0.054 0.000 1.114 153 V CA -1.237 61.084 62.300 0.035 0.000 1.020 153 V CB 1.733 33.496 31.823 -0.099 0.000 1.085 153 V HN 0.647 nan 8.190 nan 0.000 0.446 154 K N 1.535 121.993 120.400 0.098 0.000 2.326 154 K HA 0.181 4.501 4.320 0.000 0.000 0.275 154 K C 0.469 177.082 176.600 0.021 0.000 1.018 154 K CA 0.299 56.620 56.287 0.057 0.000 0.962 154 K CB 0.176 32.716 32.500 0.066 0.000 0.953 154 K HN 0.994 nan 8.250 nan 0.000 0.475 155 N N 2.525 121.230 118.700 0.008 0.000 2.892 155 N HA 0.052 4.792 4.740 0.000 0.000 0.300 155 N C -0.482 175.028 175.510 -0.000 0.000 1.211 155 N CA -0.632 52.415 53.050 -0.005 0.000 1.158 155 N CB 0.102 38.585 38.487 -0.007 0.000 1.455 155 N HN 0.172 nan 8.380 nan 0.000 0.524 156 V N -1.716 118.199 119.914 0.002 0.000 2.713 156 V HA 0.641 4.761 4.120 0.000 0.000 0.307 156 V C 1.034 177.127 176.094 -0.002 0.000 1.052 156 V CA -0.332 61.972 62.300 0.006 0.000 0.967 156 V CB 1.453 33.287 31.823 0.018 0.000 1.019 156 V HN 0.546 nan 8.190 nan 0.000 0.459 157 T N -1.449 113.105 114.554 -0.000 0.000 3.028 157 T HA 0.161 4.512 4.350 0.000 0.000 0.250 157 T C 0.962 175.662 174.700 -0.000 0.000 0.979 157 T CA 0.757 62.855 62.100 -0.004 0.000 1.004 157 T CB -0.149 68.716 68.868 -0.004 0.000 1.120 157 T HN 1.199 nan 8.240 nan 0.000 0.482 158 T N 1.322 115.879 114.554 0.004 0.000 2.860 158 T HA 0.290 4.640 4.350 0.000 0.000 0.299 158 T C 1.395 176.101 174.700 0.009 0.000 1.045 158 T CA 0.388 62.492 62.100 0.006 0.000 1.071 158 T CB 0.902 69.775 68.868 0.008 0.000 0.985 158 T HN 0.226 nan 8.240 nan 0.000 0.537 159 T N 1.492 116.052 114.554 0.010 0.000 2.708 159 T HA -0.103 4.248 4.350 0.000 0.000 0.266 159 T C 1.724 176.434 174.700 0.017 0.000 1.037 159 T CA 1.654 63.762 62.100 0.013 0.000 1.146 159 T CB -0.439 68.438 68.868 0.014 0.000 0.865 159 T HN 0.763 nan 8.240 nan 0.000 0.435 160 E N 1.266 121.476 120.200 0.017 0.000 2.072 160 E HA -0.096 4.255 4.350 0.000 0.000 0.191 160 E C 2.121 178.735 176.600 0.023 0.000 0.985 160 E CA 1.090 57.502 56.400 0.019 0.000 0.801 160 E CB -0.233 29.477 29.700 0.017 0.000 0.750 160 E HN 0.398 nan 8.360 nan 0.000 0.452 161 D N 0.132 120.544 120.400 0.020 0.000 2.144 161 D HA -0.105 4.535 4.640 0.000 0.000 0.200 161 D C 1.925 178.243 176.300 0.031 0.000 0.978 161 D CA 0.752 54.766 54.000 0.023 0.000 0.833 161 D CB -0.118 40.693 40.800 0.018 0.000 0.961 161 D HN 0.198 nan 8.370 nan 0.000 0.470 162 I N 0.882 121.467 120.570 0.026 0.000 2.142 162 I HA -0.257 3.913 4.170 0.000 0.000 0.240 162 I C 2.329 178.472 176.117 0.044 0.000 1.078 162 I CA 1.176 62.493 61.300 0.028 0.000 1.343 162 I CB -0.104 37.903 38.000 0.012 0.000 1.046 162 I HN -0.103 nan 8.210 nan 0.000 0.405 163 K N 0.445 120.868 120.400 0.040 0.000 2.032 163 K HA -0.249 4.071 4.320 0.000 0.000 0.209 163 K C 1.948 178.584 176.600 0.060 0.000 1.048 163 K CA 2.088 58.404 56.287 0.048 0.000 0.927 163 K CB -0.360 32.164 32.500 0.039 0.000 0.712 163 K HN 0.218 nan 8.250 nan 0.000 0.441 164 N N 1.081 119.812 118.700 0.051 0.000 2.120 164 N HA -0.221 4.519 4.740 0.000 0.000 0.188 164 N C 1.753 177.307 175.510 0.073 0.000 1.024 164 N CA 1.622 54.703 53.050 0.051 0.000 0.852 164 N CB -0.009 38.500 38.487 0.036 0.000 1.003 164 N HN 0.123 nan 8.380 nan 0.000 0.424 165 E N 0.483 120.736 120.200 0.088 0.000 2.051 165 E HA -0.101 4.249 4.350 0.000 0.000 0.192 165 E C 1.941 178.690 176.600 0.248 0.000 0.991 165 E CA 1.246 57.730 56.400 0.140 0.000 0.799 165 E CB -0.541 29.234 29.700 0.126 0.000 0.748 165 E HN 0.480 nan 8.360 nan 0.000 0.449 166 L N 0.058 121.403 121.223 0.203 0.000 2.083 166 L HA -0.124 4.216 4.340 0.000 0.000 0.209 166 L C 2.469 179.501 176.870 0.271 0.000 1.083 166 L CA 1.101 56.092 54.840 0.252 0.000 0.752 166 L CB -0.641 41.506 42.059 0.147 0.000 0.899 166 L HN 0.246 nan 8.230 nan 0.000 0.433 167 A N -0.111 122.809 122.820 0.168 0.000 2.172 167 A HA -0.159 4.161 4.320 0.000 0.000 0.216 167 A C 2.140 179.778 177.584 0.090 0.000 1.154 167 A CA 1.137 53.244 52.037 0.116 0.000 0.701 167 A CB -0.309 18.734 19.000 0.070 0.000 0.789 167 A HN 0.365 nan 8.150 nan 0.000 0.465 168 K N -0.294 120.162 120.400 0.093 0.000 2.432 168 K HA 0.004 4.324 4.320 0.000 0.000 0.196 168 K C -0.269 176.214 176.600 -0.195 0.000 1.038 168 K CA 0.357 56.601 56.287 -0.070 0.000 0.986 168 K CB 0.009 32.419 32.500 -0.150 0.000 0.782 168 K HN 0.617 nan 8.250 nan 0.000 0.485 169 H N 1.238 120.327 119.070 0.030 0.000 2.556 169 H HA 0.113 4.669 4.556 0.000 0.000 0.310 169 H C -0.072 175.155 175.328 -0.168 0.000 1.057 169 H CA -0.125 55.899 56.048 -0.040 0.000 1.264 169 H CB 1.126 30.945 29.762 0.096 0.000 1.404 169 H HN 0.038 nan 8.280 nan 0.000 0.462 170 T N 0.840 115.263 114.554 -0.217 0.000 2.829 170 T HA 0.514 4.864 4.350 0.000 0.000 0.280 170 T C -0.503 173.981 174.700 -0.359 0.000 0.999 170 T CA -0.841 61.158 62.100 -0.169 0.000 0.983 170 T CB 0.753 69.592 68.868 -0.048 0.000 0.968 170 T HN 0.201 nan 8.240 nan 0.000 0.446 171 F N 1.554 121.566 119.950 0.103 0.000 2.366 171 F HA 0.460 4.987 4.527 0.000 0.000 0.366 171 F C 0.532 176.460 175.800 0.213 0.000 1.096 171 F CA -0.729 57.338 58.000 0.113 0.000 1.060 171 F CB 1.776 40.778 39.000 0.004 0.000 1.282 171 F HN 0.558 nan 8.300 nan 0.000 0.450 172 T N 4.652 119.368 114.554 0.270 0.000 2.779 172 T HA 0.503 4.853 4.350 0.000 0.000 0.280 172 T C -0.200 174.564 174.700 0.107 0.000 0.987 172 T CA -0.534 61.702 62.100 0.227 0.000 0.966 172 T CB 1.101 70.044 68.868 0.126 0.000 0.933 172 T HN 0.320 nan 8.240 nan 0.000 0.442 173 L N 3.788 125.005 121.223 -0.009 0.000 2.276 173 L HA 0.571 4.911 4.340 0.000 0.000 0.286 173 L C -0.523 176.288 176.870 -0.099 0.000 1.061 173 L CA -0.735 53.997 54.840 -0.180 0.000 0.807 173 L CB 1.135 42.887 42.059 -0.512 0.000 1.177 173 L HN 0.348 nan 8.230 nan 0.000 0.429 174 V N 2.692 122.545 119.914 -0.100 0.000 2.495 174 V HA 0.256 4.376 4.120 0.000 0.000 0.298 174 V C -0.332 175.582 176.094 -0.299 0.000 1.031 174 V CA -0.743 61.410 62.300 -0.246 0.000 0.871 174 V CB 1.981 33.565 31.823 -0.399 0.000 0.988 174 V HN 0.872 nan 8.190 nan 0.000 0.432 175 C N 6.331 125.454 119.300 -0.295 0.000 2.255 175 C HA 0.616 5.077 4.460 0.000 0.000 0.326 175 C C -0.387 174.429 174.990 -0.289 0.000 1.258 175 C CA -0.694 58.213 59.018 -0.185 0.000 1.676 175 C CB -0.813 26.883 27.740 -0.072 0.000 2.314 175 C HN 0.758 nan 8.230 nan 0.000 0.509 176 Y N 5.053 125.399 120.300 0.077 0.000 2.504 176 Y HA 0.210 4.760 4.550 0.000 0.000 0.351 176 Y C 2.024 177.953 175.900 0.048 0.000 0.988 176 Y CA 0.126 58.247 58.100 0.036 0.000 1.239 176 Y CB 0.768 39.225 38.460 -0.005 0.000 1.128 176 Y HN 0.827 nan 8.280 nan 0.000 0.525 177 T N -2.671 111.960 114.554 0.129 0.000 2.995 177 T HA -0.125 4.225 4.350 0.000 0.000 0.269 177 T C 1.162 175.914 174.700 0.087 0.000 1.091 177 T CA 1.169 63.324 62.100 0.091 0.000 1.128 177 T CB 0.013 68.914 68.868 0.054 0.000 0.891 177 T HN 0.411 nan 8.240 nan 0.000 0.492 178 D N 1.937 122.393 120.400 0.094 0.000 2.218 178 D HA -0.061 4.579 4.640 0.000 0.000 0.204 178 D C 1.529 177.870 176.300 0.068 0.000 0.976 178 D CA 0.880 54.920 54.000 0.066 0.000 0.853 178 D CB -0.348 40.483 40.800 0.051 0.000 0.939 178 D HN 0.434 nan 8.370 nan 0.000 0.481 179 D N -0.231 120.231 120.400 0.102 0.000 2.347 179 D HA 0.026 4.666 4.640 0.000 0.000 0.215 179 D C 0.561 176.919 176.300 0.096 0.000 0.976 179 D CA 0.130 54.191 54.000 0.102 0.000 0.884 179 D CB 0.279 41.168 40.800 0.149 0.000 0.915 179 D HN 0.292 nan 8.370 nan 0.000 0.526 180 I N 1.343 121.968 120.570 0.092 0.000 2.352 180 I HA 0.096 4.266 4.170 0.000 0.000 0.290 180 I C 0.457 176.594 176.117 0.035 0.000 1.036 180 I CA -0.292 61.056 61.300 0.081 0.000 1.336 180 I CB 0.677 38.726 38.000 0.082 0.000 1.407 180 I HN -0.425 nan 8.210 nan 0.000 0.497 181 K N 3.678 124.095 120.400 0.029 0.000 2.238 181 K HA 0.455 4.775 4.320 0.000 0.000 0.239 181 K C -0.360 176.229 176.600 -0.018 0.000 0.987 181 K CA -0.661 55.630 56.287 0.008 0.000 0.857 181 K CB 1.366 33.877 32.500 0.019 0.000 1.154 181 K HN 0.404 nan 8.250 nan 0.000 0.439 182 S N 0.749 116.435 115.700 -0.024 0.000 2.575 182 S HA 0.269 4.739 4.470 0.000 0.000 0.295 182 S C 1.183 175.769 174.600 -0.022 0.000 1.267 182 S CA 1.074 59.252 58.200 -0.035 0.000 1.074 182 S CB -0.266 62.920 63.200 -0.023 0.000 0.829 182 S HN 0.821 nan 8.310 nan 0.000 0.497 183 G N 3.137 111.916 108.800 -0.034 0.000 2.199 183 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 183 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 183 G C -0.295 174.622 174.900 0.029 0.000 0.982 183 G CA -0.049 45.048 45.100 -0.004 0.000 0.632 183 G HN 0.671 nan 8.290 nan 0.000 0.529 184 D N 0.854 121.276 120.400 0.037 0.000 2.533 184 D HA 0.351 4.992 4.640 0.000 0.000 0.236 184 D C 1.821 178.238 176.300 0.195 0.000 1.137 184 D CA 1.226 55.291 54.000 0.108 0.000 0.867 184 D CB 1.131 42.017 40.800 0.144 0.000 1.170 184 D HN 0.479 nan 8.370 nan 0.000 0.474 185 T N -0.567 114.084 114.554 0.161 0.000 3.040 185 T HA 0.232 4.582 4.350 0.000 0.000 0.250 185 T C 0.900 175.663 174.700 0.104 0.000 1.058 185 T CA -0.126 62.074 62.100 0.166 0.000 0.988 185 T CB 0.122 69.051 68.868 0.102 0.000 0.993 185 T HN 0.260 nan 8.240 nan 0.000 0.519 186 I N 2.047 122.669 120.570 0.086 0.000 2.433 186 I HA 0.475 4.645 4.170 0.000 0.000 0.292 186 I C -1.124 174.978 176.117 -0.025 0.000 1.001 186 I CA -1.434 59.867 61.300 0.002 0.000 1.119 186 I CB 2.194 40.203 38.000 0.016 0.000 1.289 186 I HN 0.051 nan 8.210 nan 0.000 0.438 187 L N 7.769 128.889 121.223 -0.172 0.000 2.257 187 L HA 0.401 4.741 4.340 0.000 0.000 0.290 187 L C -0.304 176.508 176.870 -0.096 0.000 1.044 187 L CA -0.078 54.648 54.840 -0.190 0.000 0.810 187 L CB 0.618 42.410 42.059 -0.447 0.000 1.193 187 L HN 0.494 nan 8.230 nan 0.000 0.425 188 K N 6.250 126.640 120.400 -0.017 0.000 2.235 188 K HA 0.566 4.886 4.320 0.000 0.000 0.266 188 K C -1.593 175.015 176.600 0.013 0.000 0.980 188 K CA -0.564 55.713 56.287 -0.017 0.000 0.849 188 K CB 0.777 33.293 32.500 0.027 0.000 1.098 188 K HN 0.700 nan 8.250 nan 0.000 0.445 189 L N 4.394 125.581 121.223 -0.060 0.000 2.362 189 L HA 0.436 4.776 4.340 0.000 0.000 0.271 189 L C -1.028 175.804 176.870 -0.064 0.000 1.002 189 L CA -1.239 53.586 54.840 -0.026 0.000 0.818 189 L CB 1.292 43.288 42.059 -0.104 0.000 1.298 189 L HN 0.553 nan 8.230 nan 0.000 0.420 190 Y N 2.149 122.458 120.300 0.015 0.000 2.330 190 Y HA 0.350 4.900 4.550 0.000 0.000 0.336 190 Y C -0.032 175.884 175.900 0.025 0.000 1.036 190 Y CA -0.559 57.587 58.100 0.076 0.000 1.125 190 Y CB 1.754 40.344 38.460 0.217 0.000 1.194 190 Y HN 0.326 nan 8.280 nan 0.000 0.469 191 L N 5.934 127.244 121.223 0.146 0.000 2.325 191 L HA 0.386 4.726 4.340 0.000 0.000 0.284 191 L C -0.687 176.305 176.870 0.203 0.000 1.089 191 L CA -0.298 54.615 54.840 0.122 0.000 0.836 191 L CB -0.124 41.991 42.059 0.094 0.000 1.184 191 L HN 0.423 nan 8.230 nan 0.000 0.444 192 R N 5.322 125.932 120.500 0.183 0.000 2.265 192 R HA 0.292 4.632 4.340 0.000 0.000 0.328 192 R C -1.383 175.024 176.300 0.177 0.000 0.969 192 R CA -0.518 55.686 56.100 0.173 0.000 0.832 192 R CB 0.942 31.321 30.300 0.131 0.000 1.139 192 R HN 0.539 nan 8.270 nan 0.000 0.457 193 Y N 2.371 122.666 120.300 -0.008 0.000 2.328 193 Y HA 0.421 4.971 4.550 0.000 0.000 0.333 193 Y C -0.782 175.020 175.900 -0.163 0.000 0.958 193 Y CA -1.540 56.470 58.100 -0.150 0.000 1.167 193 Y CB 1.097 39.514 38.460 -0.073 0.000 1.151 193 Y HN 0.427 nan 8.280 nan 0.000 0.470 194 K N 5.567 125.819 120.400 -0.246 0.000 2.376 194 K HA 0.693 5.013 4.320 0.000 0.000 0.257 194 K C -1.971 174.365 176.600 -0.440 0.000 0.939 194 K CA -0.687 55.403 56.287 -0.327 0.000 0.809 194 K CB 1.304 33.705 32.500 -0.164 0.000 1.121 194 K HN 0.488 nan 8.250 nan 0.000 0.425 195 V N 3.821 123.432 119.914 -0.505 0.000 2.398 195 V HA 0.203 4.323 4.120 0.000 0.000 0.286 195 V C 0.010 175.922 176.094 -0.303 0.000 1.026 195 V CA -0.669 61.338 62.300 -0.488 0.000 0.868 195 V CB 1.360 32.869 31.823 -0.523 0.000 0.982 195 V HN 0.836 nan 8.190 nan 0.000 0.443 196 E N 3.966 124.014 120.200 -0.254 0.000 1.892 196 E HA 0.260 4.611 4.350 0.000 0.000 0.271 196 E C -0.866 175.655 176.600 -0.132 0.000 1.146 196 E CA -0.029 56.277 56.400 -0.157 0.000 1.096 196 E CB 0.110 29.743 29.700 -0.113 0.000 1.155 196 E HN 0.754 nan 8.360 nan 0.000 0.458 197 D N 1.500 121.823 120.400 -0.128 0.000 2.671 197 D HA 0.117 4.757 4.640 0.000 0.000 0.273 197 D C -0.976 175.277 176.300 -0.080 0.000 1.264 197 D CA -0.529 53.416 54.000 -0.092 0.000 0.788 197 D CB 1.318 42.062 40.800 -0.093 0.000 1.324 197 D HN 0.229 nan 8.370 nan 0.000 0.424 198 E N 0.755 120.921 120.200 -0.056 0.000 2.392 198 E HA 0.177 4.527 4.350 0.000 0.000 0.259 198 E C -1.552 175.020 176.600 -0.048 0.000 1.108 198 E CA -1.343 55.028 56.400 -0.047 0.000 0.916 198 E CB 0.832 30.512 29.700 -0.033 0.000 0.989 198 E HN 0.169 nan 8.360 nan 0.000 0.432 199 P HA -0.215 nan 4.420 nan 0.000 0.216 199 P C 0.925 178.207 177.300 -0.030 0.000 1.150 199 P CA 1.607 64.682 63.100 -0.041 0.000 0.837 199 P CB 0.145 31.825 31.700 -0.033 0.000 0.786 200 A N 0.034 122.841 122.820 -0.022 0.000 1.873 200 A HA -0.068 4.252 4.320 0.000 0.000 0.215 200 A C 2.352 179.929 177.584 -0.011 0.000 1.186 200 A CA 2.027 54.056 52.037 -0.014 0.000 0.616 200 A CB -1.602 17.392 19.000 -0.011 0.000 0.823 200 A HN 0.186 nan 8.150 nan 0.000 0.442 201 A N 0.017 122.827 122.820 -0.016 0.000 1.940 201 A HA -0.105 4.215 4.320 0.000 0.000 0.219 201 A C 2.114 179.691 177.584 -0.011 0.000 1.176 201 A CA 1.562 53.591 52.037 -0.012 0.000 0.631 201 A CB -0.642 18.347 19.000 -0.018 0.000 0.814 201 A HN 0.514 nan 8.150 nan 0.000 0.446 202 I N -0.259 120.293 120.570 -0.029 0.000 2.142 202 I HA -0.296 3.874 4.170 0.000 0.000 0.240 202 I C 2.976 179.092 176.117 -0.001 0.000 1.078 202 I CA 1.186 62.466 61.300 -0.034 0.000 1.343 202 I CB -0.415 37.537 38.000 -0.080 0.000 1.046 202 I HN 0.351 nan 8.210 nan 0.000 0.405 203 A N 0.597 123.415 122.820 -0.003 0.000 1.978 203 A HA -0.236 4.084 4.320 0.000 0.000 0.220 203 A C 2.340 179.938 177.584 0.023 0.000 1.170 203 A CA 2.149 54.193 52.037 0.013 0.000 0.636 203 A CB -0.998 18.006 19.000 0.007 0.000 0.810 203 A HN 0.509 nan 8.150 nan 0.000 0.448 204 E N 0.201 120.412 120.200 0.018 0.000 2.358 204 E HA 0.009 4.359 4.350 0.000 0.000 0.195 204 E C 1.147 177.765 176.600 0.030 0.000 1.010 204 E CA 0.235 56.648 56.400 0.021 0.000 0.856 204 E CB -0.564 29.144 29.700 0.013 0.000 0.795 204 E HN 0.732 nan 8.360 nan 0.000 0.504 205 R N -0.576 119.949 120.500 0.043 0.000 2.502 205 R HA 0.386 4.726 4.340 0.000 0.000 0.292 205 R C 0.575 176.905 176.300 0.049 0.000 0.998 205 R CA 0.516 56.651 56.100 0.059 0.000 1.056 205 R CB 0.698 31.063 30.300 0.108 0.000 0.939 205 R HN 0.348 nan 8.270 nan 0.000 0.411 206 A N 2.257 125.092 122.820 0.025 0.000 2.653 206 A HA 0.103 4.423 4.320 0.000 0.000 0.248 206 A C 0.083 177.652 177.584 -0.025 0.000 1.211 206 A CA -0.279 51.763 52.037 0.009 0.000 0.991 206 A CB 0.773 19.780 19.000 0.011 0.000 1.252 206 A HN 0.561 nan 8.150 nan 0.000 0.593 207 T N 2.251 116.779 114.554 -0.043 0.000 2.723 207 T HA 0.287 4.637 4.350 0.000 0.000 0.297 207 T C 0.220 174.827 174.700 -0.155 0.000 0.925 207 T CA -0.084 61.964 62.100 -0.086 0.000 1.030 207 T CB 0.142 68.961 68.868 -0.082 0.000 0.905 207 T HN 0.362 nan 8.240 nan 0.000 0.502 208 R N 2.308 122.708 120.500 -0.167 0.000 2.489 208 R HA 0.423 4.763 4.340 0.000 0.000 0.287 208 R C 0.546 176.647 176.300 -0.331 0.000 1.053 208 R CA 0.014 55.968 56.100 -0.244 0.000 1.036 208 R CB 0.510 30.685 30.300 -0.208 0.000 0.966 208 R HN 0.495 nan 8.270 nan 0.000 0.432 209 T N 0.518 114.770 114.554 -0.504 0.000 2.816 209 T HA 0.514 4.864 4.350 0.000 0.000 0.299 209 T C -1.392 172.898 174.700 -0.684 0.000 1.230 209 T CA -0.644 61.120 62.100 -0.559 0.000 1.007 209 T CB 1.425 69.938 68.868 -0.591 0.000 1.289 209 T HN 0.635 nan 8.240 nan 0.000 0.508 210 S N 0.893 116.276 115.700 -0.529 0.000 2.569 210 S HA 0.927 5.397 4.470 0.000 0.000 0.280 210 S C -1.060 173.369 174.600 -0.286 0.000 1.111 210 S CA -0.598 57.328 58.200 -0.457 0.000 0.887 210 S CB 1.909 64.721 63.200 -0.647 0.000 1.095 210 S HN 0.796 nan 8.310 nan 0.000 0.476 211 S N 0.124 115.677 115.700 -0.245 0.000 2.705 211 S HA 0.776 5.246 4.470 0.000 0.000 0.280 211 S C -1.728 172.574 174.600 -0.496 0.000 1.174 211 S CA -0.789 57.229 58.200 -0.304 0.000 0.823 211 S CB 0.553 63.672 63.200 -0.136 0.000 1.162 211 S HN 0.632 nan 8.310 nan 0.000 0.487 212 F N 1.338 121.191 119.950 -0.162 0.000 2.480 212 F HA 0.581 5.108 4.527 0.000 0.000 0.329 212 F C 0.366 176.066 175.800 -0.166 0.000 1.091 212 F CA -0.657 57.269 58.000 -0.124 0.000 0.972 212 F CB 1.414 40.382 39.000 -0.054 0.000 1.150 212 F HN 0.066 nan 8.300 nan 0.000 0.467 213 K N 2.347 122.750 120.400 0.004 0.000 2.376 213 K HA 0.752 5.072 4.320 0.000 0.000 0.257 213 K C -0.996 175.477 176.600 -0.213 0.000 0.939 213 K CA -0.644 55.550 56.287 -0.155 0.000 0.809 213 K CB 2.148 34.531 32.500 -0.195 0.000 1.121 213 K HN 0.666 nan 8.250 nan 0.000 0.425 214 A N 3.421 126.029 122.820 -0.354 0.000 2.317 214 A HA 0.699 5.019 4.320 0.000 0.000 0.327 214 A C -1.388 175.911 177.584 -0.475 0.000 1.178 214 A CA -0.564 51.296 52.037 -0.296 0.000 0.817 214 A CB 0.425 19.290 19.000 -0.226 0.000 1.189 214 A HN 0.600 nan 8.150 nan 0.000 0.489 215 Y N 0.804 121.065 120.300 -0.065 0.000 2.350 215 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 215 Y C 0.446 176.335 175.900 -0.019 0.000 0.961 215 Y CA -0.626 57.454 58.100 -0.034 0.000 1.100 215 Y CB 1.720 40.159 38.460 -0.036 0.000 1.179 215 Y HN 0.640 nan 8.280 nan 0.000 0.454 216 E N 5.009 125.272 120.200 0.105 0.000 2.129 216 E HA 0.130 4.480 4.350 0.000 0.000 0.283 216 E C 0.281 176.937 176.600 0.094 0.000 1.080 216 E CA 0.069 56.520 56.400 0.084 0.000 0.867 216 E CB 0.493 30.224 29.700 0.051 0.000 1.056 216 E HN 0.835 nan 8.360 nan 0.000 0.404 217 I N 1.347 121.967 120.570 0.083 0.000 3.914 217 I HA 0.092 4.262 4.170 0.000 0.000 0.333 217 I C 1.419 177.553 176.117 0.029 0.000 1.449 217 I CA -0.199 61.129 61.300 0.045 0.000 1.135 217 I CB 0.216 38.221 38.000 0.010 0.000 1.073 217 I HN 0.184 nan 8.210 nan 0.000 0.401 218 S N 1.049 116.779 115.700 0.050 0.000 2.368 218 S HA -0.228 4.242 4.470 0.000 0.000 0.225 218 S C 1.826 176.450 174.600 0.039 0.000 1.030 218 S CA 1.308 59.538 58.200 0.050 0.000 0.999 218 S CB -0.597 62.639 63.200 0.059 0.000 0.844 218 S HN 0.696 nan 8.310 nan 0.000 0.459 219 Q N 0.578 120.398 119.800 0.034 0.000 2.167 219 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 219 Q C 2.258 178.274 176.000 0.026 0.000 0.970 219 Q CA 1.345 57.166 55.803 0.029 0.000 0.855 219 Q CB -0.389 28.365 28.738 0.026 0.000 0.911 219 Q HN 0.630 nan 8.270 nan 0.000 0.438 220 I N 0.481 121.061 120.570 0.015 0.000 2.233 220 I HA -0.266 3.904 4.170 0.000 0.000 0.243 220 I C 2.111 178.245 176.117 0.028 0.000 1.093 220 I CA 0.983 62.287 61.300 0.007 0.000 1.380 220 I CB -0.203 37.781 38.000 -0.027 0.000 1.067 220 I HN 0.180 nan 8.210 nan 0.000 0.413 221 L N 0.194 121.418 121.223 0.002 0.000 2.046 221 L HA -0.205 4.136 4.340 0.000 0.000 0.208 221 L C 2.787 179.726 176.870 0.115 0.000 1.077 221 L CA 1.355 56.210 54.840 0.024 0.000 0.747 221 L CB -0.633 41.401 42.059 -0.043 0.000 0.896 221 L HN 0.164 nan 8.230 nan 0.000 0.432 222 R N -0.259 120.285 120.500 0.072 0.000 2.091 222 R HA -0.161 4.179 4.340 0.000 0.000 0.238 222 R C 2.267 178.600 176.300 0.055 0.000 1.136 222 R CA 1.280 57.416 56.100 0.062 0.000 0.959 222 R CB -0.255 30.070 30.300 0.043 0.000 0.856 222 R HN 0.368 nan 8.270 nan 0.000 0.437 223 E N -0.052 120.183 120.200 0.059 0.000 2.072 223 E HA -0.188 4.162 4.350 0.000 0.000 0.191 223 E C 1.731 178.363 176.600 0.053 0.000 0.985 223 E CA 0.931 57.358 56.400 0.044 0.000 0.801 223 E CB -0.445 29.279 29.700 0.040 0.000 0.750 223 E HN 0.371 nan 8.360 nan 0.000 0.452 224 Y N 2.139 122.426 120.300 -0.021 0.000 2.081 224 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 224 Y C 2.385 178.277 175.900 -0.014 0.000 1.163 224 Y CA 2.389 60.475 58.100 -0.023 0.000 1.135 224 Y CB -0.686 37.744 38.460 -0.051 0.000 0.970 224 Y HN -0.055 nan 8.280 nan 0.000 0.498 225 T N 1.357 115.841 114.554 -0.117 0.000 2.720 225 T HA -0.204 4.146 4.350 0.000 0.000 0.268 225 T C 1.957 176.546 174.700 -0.185 0.000 1.037 225 T CA 1.963 63.951 62.100 -0.186 0.000 1.144 225 T CB -0.535 68.344 68.868 0.018 0.000 0.864 225 T HN 0.353 nan 8.240 nan 0.000 0.444 226 L N 0.203 121.365 121.223 -0.102 0.000 2.141 226 L HA -0.043 4.297 4.340 0.000 0.000 0.209 226 L C 2.629 179.442 176.870 -0.095 0.000 1.094 226 L CA 0.994 55.789 54.840 -0.074 0.000 0.763 226 L CB -0.293 41.747 42.059 -0.032 0.000 0.908 226 L HN 0.097 nan 8.230 nan 0.000 0.437 227 K N -0.454 119.872 120.400 -0.124 0.000 2.166 227 K HA 0.038 4.358 4.320 0.000 0.000 0.201 227 K C 2.291 178.797 176.600 -0.158 0.000 1.052 227 K CA 1.393 57.616 56.287 -0.106 0.000 0.969 227 K CB -0.171 32.292 32.500 -0.061 0.000 0.761 227 K HN 0.339 nan 8.250 nan 0.000 0.459 228 S N -0.402 115.110 115.700 -0.314 0.000 2.478 228 S HA 0.078 4.548 4.470 0.000 0.000 0.222 228 S C 1.671 176.128 174.600 -0.238 0.000 1.008 228 S CA 0.891 58.889 58.200 -0.338 0.000 0.928 228 S CB -0.015 62.753 63.200 -0.720 0.000 0.781 228 S HN 0.401 nan 8.310 nan 0.000 0.518 229 G N 0.701 109.368 108.800 -0.221 0.000 2.212 229 G HA2 -0.247 3.713 3.960 0.000 0.000 0.266 229 G HA3 -0.247 3.713 3.960 0.000 0.000 0.266 229 G C 0.010 174.841 174.900 -0.114 0.000 0.978 229 G CA 0.411 45.433 45.100 -0.130 0.000 0.632 229 G HN 0.577 nan 8.290 nan 0.000 0.537 230 Q N 0.335 120.026 119.800 -0.181 0.000 2.299 230 Q HA 0.418 4.758 4.340 0.000 0.000 0.246 230 Q C 1.854 177.870 176.000 0.027 0.000 0.935 230 Q CA 0.543 56.319 55.803 -0.046 0.000 0.887 230 Q CB 1.225 29.988 28.738 0.041 0.000 1.223 230 Q HN 0.538 nan 8.270 nan 0.000 0.439 231 T N -0.877 113.731 114.554 0.090 0.000 2.904 231 T HA -0.072 4.278 4.350 0.000 0.000 0.267 231 T C 0.450 175.269 174.700 0.199 0.000 1.059 231 T CA 0.955 63.123 62.100 0.114 0.000 1.137 231 T CB 0.139 69.062 68.868 0.092 0.000 0.879 231 T HN 0.637 nan 8.240 nan 0.000 0.467 232 K N 0.257 120.817 120.400 0.267 0.000 2.575 232 K HA 0.586 4.906 4.320 0.000 0.000 0.279 232 K C -3.525 173.226 176.600 0.252 0.000 0.969 232 K CA -2.181 54.274 56.287 0.279 0.000 0.868 232 K CB 1.398 34.090 32.500 0.320 0.000 1.457 232 K HN -0.148 nan 8.250 nan 0.000 0.426 233 P HA 0.113 nan 4.420 nan 0.000 0.279 233 P C 0.067 177.392 177.300 0.042 0.000 1.252 233 P CA -0.399 62.592 63.100 -0.180 0.000 0.811 233 P CB 1.597 32.884 31.700 -0.689 0.000 1.035 234 A N 2.951 125.804 122.820 0.056 0.000 1.873 234 A HA -0.063 4.257 4.320 0.000 0.000 0.215 234 A C 0.959 178.590 177.584 0.078 0.000 1.186 234 A CA 1.525 53.610 52.037 0.079 0.000 0.616 234 A CB -0.560 18.477 19.000 0.062 0.000 0.823 234 A HN 0.724 nan 8.150 nan 0.000 0.442 235 K N -1.550 118.863 120.400 0.022 0.000 2.556 235 K HA 0.685 5.005 4.320 0.000 0.000 0.274 235 K C -1.729 174.837 176.600 -0.056 0.000 0.966 235 K CA -0.761 55.539 56.287 0.022 0.000 0.865 235 K CB 1.210 33.729 32.500 0.031 0.000 1.444 235 K HN 0.062 nan 8.250 nan 0.000 0.433 236 I N 2.213 122.758 120.570 -0.041 0.000 2.378 236 I HA 0.237 4.407 4.170 0.000 0.000 0.291 236 I C -0.209 175.883 176.117 -0.041 0.000 0.992 236 I CA -0.748 60.499 61.300 -0.089 0.000 1.154 236 I CB 2.120 40.056 38.000 -0.106 0.000 1.315 236 I HN 0.787 nan 8.210 nan 0.000 0.448 237 T N 4.571 119.092 114.554 -0.055 0.000 2.859 237 T HA 0.643 4.994 4.350 0.000 0.000 0.281 237 T C -0.414 174.247 174.700 -0.065 0.000 1.005 237 T CA -0.744 61.333 62.100 -0.038 0.000 1.025 237 T CB 1.776 70.617 68.868 -0.046 0.000 0.977 237 T HN 0.193 nan 8.240 nan 0.000 0.458 238 I N 3.239 123.797 120.570 -0.020 0.000 2.389 238 I HA 0.350 4.521 4.170 0.000 0.000 0.288 238 I C -0.389 175.723 176.117 -0.008 0.000 0.999 238 I CA -1.181 60.096 61.300 -0.039 0.000 1.129 238 I CB 1.590 39.579 38.000 -0.019 0.000 1.288 238 I HN 0.538 nan 8.210 nan 0.000 0.444 239 V N 5.749 125.566 119.914 -0.160 0.000 2.350 239 V HA 0.732 4.852 4.120 0.000 0.000 0.276 239 V C 0.465 176.559 176.094 0.000 0.000 1.028 239 V CA -0.510 61.680 62.300 -0.183 0.000 0.860 239 V CB 1.223 32.658 31.823 -0.646 0.000 0.990 239 V HN 0.867 nan 8.190 nan 0.000 0.453 240 A N 4.407 127.299 122.820 0.120 0.000 2.374 240 A HA 0.744 5.064 4.320 0.000 0.000 0.317 240 A C -0.531 177.156 177.584 0.170 0.000 1.094 240 A CA -0.740 51.403 52.037 0.176 0.000 0.765 240 A CB 1.399 20.536 19.000 0.228 0.000 1.268 240 A HN 0.749 nan 8.150 nan 0.000 0.438 241 Q N 1.362 121.272 119.800 0.182 0.000 2.360 241 Q HA 0.369 4.709 4.340 0.000 0.000 0.254 241 Q C -0.471 175.631 176.000 0.171 0.000 0.975 241 Q CA -0.270 55.629 55.803 0.160 0.000 0.912 241 Q CB 1.222 30.052 28.738 0.152 0.000 1.212 241 Q HN 0.794 nan 8.270 nan 0.000 0.452 242 Q N 1.834 121.722 119.800 0.147 0.000 2.433 242 Q HA 0.591 4.931 4.340 0.000 0.000 0.279 242 Q C -1.148 174.917 176.000 0.107 0.000 1.105 242 Q CA -1.085 54.803 55.803 0.141 0.000 0.815 242 Q CB 1.980 30.808 28.738 0.149 0.000 1.403 242 Q HN 0.283 nan 8.270 nan 0.000 0.435 243 N N 0.150 118.906 118.700 0.093 0.000 2.519 243 N HA 0.017 4.758 4.740 0.000 0.000 0.291 243 N C -0.834 174.672 175.510 -0.007 0.000 1.107 243 N CA -0.111 52.982 53.050 0.072 0.000 0.904 243 N CB 2.413 40.965 38.487 0.108 0.000 1.500 243 N HN 0.674 nan 8.380 nan 0.000 0.510 244 E N 2.695 122.800 120.200 -0.158 0.000 2.427 244 E HA 0.013 4.363 4.350 0.000 0.000 0.196 244 E C 0.127 176.448 176.600 -0.466 0.000 1.028 244 E CA 1.058 57.233 56.400 -0.375 0.000 0.864 244 E CB -0.069 29.279 29.700 -0.586 0.000 0.813 244 E HN 0.688 nan 8.360 nan 0.000 0.514 245 Y N -0.005 120.314 120.300 0.032 0.000 2.559 245 Y HA 0.328 4.878 4.550 0.000 0.000 0.279 245 Y C 0.991 176.905 175.900 0.024 0.000 1.117 245 Y CA 0.356 58.469 58.100 0.023 0.000 1.263 245 Y CB 0.362 38.835 38.460 0.020 0.000 1.230 245 Y HN 0.362 nan 8.280 nan 0.000 0.528 246 N N -2.105 116.697 118.700 0.170 0.000 2.853 246 N HA 0.203 4.943 4.740 0.000 0.000 0.258 246 N C -0.990 174.580 175.510 0.100 0.000 1.444 246 N CA -0.748 52.371 53.050 0.116 0.000 0.837 246 N CB 0.441 38.993 38.487 0.108 0.000 1.489 246 N HN -0.218 nan 8.380 nan 0.000 0.529 247 N N -1.333 117.419 118.700 0.086 0.000 2.279 247 N HA 0.190 4.930 4.740 0.000 0.000 0.226 247 N C -1.225 174.325 175.510 0.065 0.000 1.126 247 N CA -0.122 52.982 53.050 0.091 0.000 0.846 247 N CB 0.167 38.709 38.487 0.093 0.000 1.050 247 N HN 0.377 nan 8.380 nan 0.000 0.502 248 K N 0.842 121.279 120.400 0.062 0.000 2.267 248 K HA 0.099 4.420 4.320 0.000 0.000 0.282 248 K C 0.711 177.341 176.600 0.051 0.000 1.078 248 K CA -0.380 55.934 56.287 0.044 0.000 0.903 248 K CB 1.722 34.246 32.500 0.039 0.000 1.111 248 K HN 0.041 nan 8.250 nan 0.000 0.475 249 L N 2.584 123.830 121.223 0.037 0.000 2.046 249 L HA -0.153 4.188 4.340 0.000 0.000 0.208 249 L C 1.083 177.978 176.870 0.042 0.000 1.077 249 L CA 1.922 56.788 54.840 0.044 0.000 0.747 249 L CB 0.039 42.111 42.059 0.023 0.000 0.896 249 L HN 0.556 nan 8.230 nan 0.000 0.432 250 E N 0.468 120.685 120.200 0.029 0.000 2.296 250 E HA 0.043 4.393 4.350 0.000 0.000 0.196 250 E C -0.420 176.198 176.600 0.030 0.000 1.143 250 E CA 0.041 56.456 56.400 0.025 0.000 1.145 250 E CB -0.650 29.058 29.700 0.014 0.000 1.215 250 E HN 0.546 nan 8.360 nan 0.000 0.447 251 D N -0.349 120.076 120.400 0.041 0.000 2.229 251 D HA 0.050 4.690 4.640 0.000 0.000 0.249 251 D C 1.403 177.732 176.300 0.049 0.000 1.027 251 D CA -0.192 53.834 54.000 0.045 0.000 0.923 251 D CB 1.184 42.020 40.800 0.060 0.000 1.174 251 D HN -0.074 nan 8.370 nan 0.000 0.443 252 T N -0.953 113.625 114.554 0.040 0.000 3.007 252 T HA -0.089 4.261 4.350 0.000 0.000 0.270 252 T C 1.535 176.272 174.700 0.060 0.000 1.107 252 T CA 0.656 62.780 62.100 0.040 0.000 1.118 252 T CB -0.149 68.733 68.868 0.024 0.000 0.889 252 T HN 0.175 nan 8.240 nan 0.000 0.506 253 S N 1.058 116.809 115.700 0.086 0.000 2.607 253 S HA 0.089 4.559 4.470 0.000 0.000 0.224 253 S C 0.738 175.418 174.600 0.133 0.000 0.969 253 S CA 0.053 58.339 58.200 0.144 0.000 0.927 253 S CB -0.230 63.120 63.200 0.249 0.000 0.772 253 S HN 0.582 nan 8.310 nan 0.000 0.533 254 T N 3.922 118.536 114.554 0.100 0.000 2.761 254 T HA 0.455 4.805 4.350 0.000 0.000 0.296 254 T C 0.129 174.878 174.700 0.081 0.000 0.934 254 T CA -0.195 61.961 62.100 0.093 0.000 1.091 254 T CB 0.120 69.039 68.868 0.084 0.000 0.896 254 T HN 0.352 nan 8.240 nan 0.000 0.515 255 I N 0.178 120.796 120.570 0.080 0.000 2.693 255 I HA 0.652 4.822 4.170 0.000 0.000 0.303 255 I C -0.141 176.017 176.117 0.069 0.000 1.025 255 I CA -1.191 60.148 61.300 0.065 0.000 1.086 255 I CB 2.043 40.074 38.000 0.052 0.000 1.268 255 I HN 0.416 nan 8.210 nan 0.000 0.440 256 E N 4.002 124.237 120.200 0.058 0.000 2.194 256 E HA 0.258 4.608 4.350 0.000 0.000 0.284 256 E C -1.047 175.563 176.600 0.017 0.000 1.035 256 E CA -0.598 55.837 56.400 0.058 0.000 0.836 256 E CB 1.037 30.774 29.700 0.062 0.000 1.070 256 E HN 0.557 nan 8.360 nan 0.000 0.401 257 K N 3.190 123.597 120.400 0.011 0.000 2.324 257 K HA 0.369 4.689 4.320 0.000 0.000 0.253 257 K C -1.736 174.791 176.600 -0.122 0.000 0.932 257 K CA -0.744 55.486 56.287 -0.094 0.000 0.799 257 K CB 1.794 34.219 32.500 -0.125 0.000 1.154 257 K HN 0.270 nan 8.250 nan 0.000 0.425 258 V N 5.297 125.086 119.914 -0.209 0.000 2.398 258 V HA 0.430 4.550 4.120 0.000 0.000 0.286 258 V C -1.073 174.871 176.094 -0.250 0.000 1.026 258 V CA -0.641 61.573 62.300 -0.143 0.000 0.868 258 V CB 0.794 32.556 31.823 -0.101 0.000 0.982 258 V HN 0.664 nan 8.190 nan 0.000 0.443 259 Y N 2.185 122.462 120.300 -0.038 0.000 2.409 259 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 259 Y C 0.428 176.314 175.900 -0.023 0.000 1.033 259 Y CA -0.780 57.309 58.100 -0.019 0.000 1.094 259 Y CB 1.605 40.058 38.460 -0.010 0.000 1.210 259 Y HN 0.564 nan 8.280 nan 0.000 0.456 260 E N 3.118 123.400 120.200 0.137 0.000 2.183 260 E HA 0.596 4.946 4.350 0.000 0.000 0.271 260 E C -1.266 175.389 176.600 0.092 0.000 0.919 260 E CA -0.639 55.808 56.400 0.078 0.000 0.781 260 E CB 2.095 31.822 29.700 0.044 0.000 1.140 260 E HN 0.478 nan 8.360 nan 0.000 0.402 261 I N 2.507 123.121 120.570 0.073 0.000 2.418 261 I HA 0.169 4.339 4.170 0.000 0.000 0.287 261 I C -0.149 176.023 176.117 0.092 0.000 1.008 261 I CA -0.816 60.539 61.300 0.091 0.000 1.104 261 I CB 1.632 39.688 38.000 0.092 0.000 1.264 261 I HN 0.264 nan 8.210 nan 0.000 0.438 262 E N 5.390 125.644 120.200 0.091 0.000 2.217 262 E HA 0.023 4.374 4.350 0.000 0.000 0.279 262 E C -1.069 175.600 176.600 0.115 0.000 1.068 262 E CA -0.187 56.264 56.400 0.085 0.000 0.882 262 E CB 0.939 30.670 29.700 0.053 0.000 1.039 262 E HN 0.337 nan 8.360 nan 0.000 0.418 263 Y N 4.732 125.029 120.300 -0.006 0.000 2.452 263 Y HA 0.080 4.631 4.550 0.000 0.000 0.348 263 Y C -0.114 175.785 175.900 -0.002 0.000 0.985 263 Y CA -0.221 57.873 58.100 -0.011 0.000 1.214 263 Y CB 0.336 38.771 38.460 -0.041 0.000 1.136 263 Y HN 0.124 nan 8.280 nan 0.000 0.523 264 K N 4.407 124.505 120.400 -0.502 0.000 2.208 264 K HA 0.538 4.858 4.320 0.000 0.000 0.247 264 K C -0.317 175.937 176.600 -0.577 0.000 0.953 264 K CA -0.660 55.392 56.287 -0.392 0.000 0.837 264 K CB 1.806 34.182 32.500 -0.206 0.000 1.131 264 K HN 0.729 nan 8.250 nan 0.000 0.431 265 T N -3.355 111.002 114.554 -0.327 0.000 2.864 265 T HA 0.510 4.860 4.350 0.000 0.000 0.289 265 T C 0.918 175.543 174.700 -0.124 0.000 1.082 265 T CA -0.611 61.352 62.100 -0.228 0.000 1.009 265 T CB 1.682 70.467 68.868 -0.138 0.000 1.234 265 T HN 0.396 nan 8.240 nan 0.000 0.526 266 A N -0.022 122.748 122.820 -0.083 0.000 2.014 266 A HA 0.234 4.554 4.320 0.000 0.000 0.218 266 A C 0.874 178.435 177.584 -0.037 0.000 1.163 266 A CA 0.774 52.777 52.037 -0.056 0.000 0.652 266 A CB -0.724 18.250 19.000 -0.044 0.000 0.808 266 A HN 0.837 nan 8.150 nan 0.000 0.449 267 E N 0.000 120.183 120.200 -0.028 0.000 2.725 267 E HA 0.000 4.350 4.350 0.000 0.000 0.291 267 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 267 E CB 0.000 29.703 29.700 0.006 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440