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 1nlz_1_C DATA FIRST_RESID 28 DATA SEQUENCE LRHATEELFG DFLKXENITE ICYNGNKVVW VLKNNGEWQP FDVRDRKAFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXNPILSSN LANGERVQIV LSPVTVNDET DATA SEQUENCE ISISIRIPSK TTYPHSFFEE QGFYNLLDNK EQAISAIKDG IAIGKNVIVC DATA SEQUENCE GGTGSGKTTY IKSIXEFIPK EERIISIEDT EEIVFKHHKN YTQLFFGGNI DATA SEQUENCE TSADCLKSCL RXRPDRIILG ELRSSEAYDF YNVLCSGHKG TLTTLHAGSS DATA SEQUENCE EEAFIRLANX SSSNSAARNI KFESLIEGFK DLIDXIVHIN HHKQCDEFYI DATA SEQUENCE KHR 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.776 176.870 -0.156 0.000 1.165 28 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 28 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 29 R N -0.068 120.262 120.500 -0.283 0.000 2.154 29 R HA -0.185 4.155 4.340 0.000 0.000 0.248 29 R C 1.779 177.972 176.300 -0.178 0.000 1.155 29 R CA 1.957 57.892 56.100 -0.274 0.000 0.979 29 R CB -0.481 29.598 30.300 -0.367 0.000 0.869 29 R HN 0.569 nan 8.270 nan 0.000 0.452 30 H N -0.351 118.712 119.070 -0.011 0.000 2.317 30 H HA 0.115 4.671 4.556 0.000 0.000 0.304 30 H C 2.171 177.492 175.328 -0.012 0.000 1.067 30 H CA 1.228 57.269 56.048 -0.011 0.000 1.352 30 H CB -0.748 29.008 29.762 -0.010 0.000 1.398 30 H HN 0.237 nan 8.280 nan 0.000 0.510 31 A N 0.988 123.865 122.820 0.094 0.000 1.917 31 A HA -0.212 4.108 4.320 0.000 0.000 0.219 31 A C 2.593 180.184 177.584 0.012 0.000 1.182 31 A CA 2.476 54.536 52.037 0.038 0.000 0.633 31 A CB -1.160 17.850 19.000 0.015 0.000 0.819 31 A HN 0.457 nan 8.150 nan 0.000 0.448 32 T N -0.569 113.983 114.554 -0.003 0.000 2.607 32 T HA -0.210 4.141 4.350 0.000 0.000 0.267 32 T C 1.824 176.528 174.700 0.007 0.000 1.049 32 T CA 1.727 63.820 62.100 -0.012 0.000 1.162 32 T CB -0.282 68.570 68.868 -0.028 0.000 0.863 32 T HN 0.720 nan 8.240 nan 0.000 0.424 33 E N 0.394 120.609 120.200 0.024 0.000 2.427 33 E HA -0.098 4.252 4.350 0.000 0.000 0.196 33 E C 2.100 178.726 176.600 0.044 0.000 1.028 33 E CA 0.474 56.897 56.400 0.039 0.000 0.864 33 E CB 0.087 29.816 29.700 0.049 0.000 0.813 33 E HN 0.631 nan 8.360 nan 0.000 0.514 34 E N -0.105 120.118 120.200 0.038 0.000 2.008 34 E HA -0.179 4.171 4.350 0.000 0.000 0.191 34 E C 1.803 178.412 176.600 0.015 0.000 0.986 34 E CA 0.748 57.164 56.400 0.026 0.000 0.807 34 E CB 0.073 29.786 29.700 0.022 0.000 0.766 34 E HN 0.154 nan 8.360 nan 0.000 0.450 35 L N 0.255 121.467 121.223 -0.019 0.000 1.988 35 L HA -0.046 4.294 4.340 0.000 0.000 0.207 35 L C 1.892 178.726 176.870 -0.060 0.000 1.071 35 L CA 2.323 57.114 54.840 -0.081 0.000 0.744 35 L CB -0.935 41.042 42.059 -0.136 0.000 0.893 35 L HN 0.311 nan 8.230 nan 0.000 0.433 36 F N -0.488 119.448 119.950 -0.023 0.000 2.701 36 F HA 0.713 5.240 4.527 0.000 0.000 0.315 36 F C 1.392 177.289 175.800 0.162 0.000 1.277 36 F CA -0.088 57.954 58.000 0.070 0.000 1.180 36 F CB -0.768 38.212 39.000 -0.032 0.000 1.273 36 F HN 0.063 nan 8.300 nan 0.000 0.532 37 G N -0.753 108.149 108.800 0.170 0.000 2.510 37 G HA2 0.003 3.963 3.960 0.000 0.000 0.212 37 G HA3 0.003 3.963 3.960 0.000 0.000 0.212 37 G C 0.939 175.853 174.900 0.024 0.000 1.151 37 G CA 1.108 46.253 45.100 0.076 0.000 0.817 37 G HN 0.479 nan 8.290 nan 0.000 0.534 38 D N 0.197 120.574 120.400 -0.037 0.000 2.348 38 D HA 0.051 4.691 4.640 0.000 0.000 0.211 38 D C 1.463 177.431 176.300 -0.555 0.000 0.998 38 D CA 0.347 54.139 54.000 -0.347 0.000 0.873 38 D CB 0.082 40.550 40.800 -0.552 0.000 0.925 38 D HN 0.388 nan 8.370 nan 0.000 0.524 39 F N 0.387 120.233 119.950 -0.173 0.000 2.437 39 F HA 0.194 4.721 4.527 0.000 0.000 0.288 39 F C 1.924 177.657 175.800 -0.113 0.000 1.085 39 F CA 0.026 57.905 58.000 -0.202 0.000 1.430 39 F CB -0.382 38.489 39.000 -0.215 0.000 1.120 39 F HN -0.208 nan 8.300 nan 0.000 0.556 40 L N 0.858 122.145 121.223 0.107 0.000 2.801 40 L HA 0.077 4.417 4.340 0.000 0.000 0.250 40 L C -0.065 176.807 176.870 0.004 0.000 1.222 40 L CA 0.592 55.461 54.840 0.048 0.000 1.054 40 L CB -1.082 41.002 42.059 0.042 0.000 1.330 40 L HN 0.087 nan 8.230 nan 0.000 0.426 44 N N 1.400 120.113 118.700 0.021 0.000 2.569 44 N HA 0.444 5.184 4.740 0.000 0.000 0.254 44 N C -0.922 174.599 175.510 0.018 0.000 1.004 44 N CA -0.155 52.906 53.050 0.018 0.000 0.904 44 N CB 1.567 40.066 38.487 0.020 0.000 1.165 44 N HN 0.416 nan 8.380 nan 0.000 0.513 45 I N -1.945 118.633 120.570 0.014 0.000 3.095 45 I HA 0.573 4.743 4.170 0.000 0.000 0.310 45 I C 0.345 176.460 176.117 -0.003 0.000 1.196 45 I CA -0.652 60.650 61.300 0.003 0.000 0.985 45 I CB 2.634 40.649 38.000 0.025 0.000 1.250 45 I HN 0.130 nan 8.210 nan 0.000 0.446 46 T N 0.209 114.746 114.554 -0.028 0.000 3.098 46 T HA 0.286 4.636 4.350 0.000 0.000 0.256 46 T C -0.143 174.554 174.700 -0.007 0.000 0.921 46 T CA 0.371 62.461 62.100 -0.017 0.000 0.916 46 T CB 0.102 68.953 68.868 -0.029 0.000 1.246 46 T HN 0.761 nan 8.240 nan 0.000 0.511 47 E N 0.469 120.649 120.200 -0.034 0.000 2.293 47 E HA 0.686 5.036 4.350 0.000 0.000 0.270 47 E C -1.548 175.122 176.600 0.117 0.000 0.879 47 E CA -0.723 55.702 56.400 0.042 0.000 0.756 47 E CB 1.650 31.381 29.700 0.052 0.000 1.208 47 E HN 0.453 nan 8.360 nan 0.000 0.428 48 I N 2.568 123.241 120.570 0.170 0.000 2.465 48 I HA 0.504 4.674 4.170 0.000 0.000 0.291 48 I C -0.938 175.331 176.117 0.253 0.000 1.014 48 I CA -0.947 60.476 61.300 0.204 0.000 1.093 48 I CB 1.847 39.909 38.000 0.104 0.000 1.267 48 I HN 0.407 nan 8.210 nan 0.000 0.431 49 C N 5.366 124.877 119.300 0.352 0.000 2.481 49 C HA 0.439 4.899 4.460 0.000 0.000 0.324 49 C C -0.917 174.279 174.990 0.344 0.000 1.170 49 C CA -0.588 58.616 59.018 0.309 0.000 1.361 49 C CB 1.347 29.267 27.740 0.300 0.000 1.977 49 C HN 0.640 nan 8.230 nan 0.000 0.459 50 Y N 3.125 123.483 120.300 0.096 0.000 2.328 50 Y HA 0.379 4.929 4.550 0.000 0.000 0.336 50 Y C 0.591 176.530 175.900 0.065 0.000 0.960 50 Y CA -0.401 57.749 58.100 0.084 0.000 1.134 50 Y CB 0.817 39.281 38.460 0.007 0.000 1.166 50 Y HN 0.742 nan 8.280 nan 0.000 0.464 51 N N 4.043 122.527 118.700 -0.359 0.000 2.466 51 N HA 0.184 4.924 4.740 0.000 0.000 0.251 51 N C 0.927 176.122 175.510 -0.525 0.000 1.164 51 N CA 0.283 53.134 53.050 -0.332 0.000 0.888 51 N CB 0.354 38.708 38.487 -0.222 0.000 1.177 51 N HN 1.010 nan 8.380 nan 0.000 0.498 52 G N 1.737 110.011 108.800 -0.876 0.000 2.416 52 G HA2 -0.350 3.610 3.960 0.000 0.000 0.301 52 G HA3 -0.350 3.610 3.960 0.000 0.000 0.301 52 G C 0.159 174.813 174.900 -0.411 0.000 0.985 52 G CA 0.579 45.353 45.100 -0.543 0.000 0.934 52 G HN 0.560 nan 8.290 nan 0.000 0.513 53 N N -0.275 118.070 118.700 -0.593 0.000 2.672 53 N HA 0.292 5.032 4.740 0.000 0.000 0.295 53 N C 1.041 176.535 175.510 -0.027 0.000 1.924 53 N CA -0.530 52.409 53.050 -0.185 0.000 0.851 53 N CB 0.038 38.461 38.487 -0.107 0.000 1.281 53 N HN 0.072 nan 8.380 nan 0.000 0.494 54 K N -0.524 119.975 120.400 0.165 0.000 2.914 54 K HA -0.139 4.181 4.320 0.000 0.000 0.253 54 K C -1.076 175.701 176.600 0.294 0.000 0.986 54 K CA 0.717 57.182 56.287 0.297 0.000 0.730 54 K CB -1.746 30.846 32.500 0.154 0.000 1.228 54 K HN 0.272 nan 8.250 nan 0.000 0.483 55 V N 0.117 120.251 119.914 0.366 0.000 2.711 55 V HA 0.266 4.386 4.120 0.000 0.000 0.304 55 V C -0.108 176.178 176.094 0.321 0.000 1.097 55 V CA -1.097 61.331 62.300 0.213 0.000 0.906 55 V CB 2.559 34.407 31.823 0.043 0.000 1.015 55 V HN -0.092 nan 8.190 nan 0.000 0.427 56 V N 3.049 123.080 119.914 0.194 0.000 2.364 56 V HA 0.455 4.575 4.120 0.000 0.000 0.272 56 V C -0.886 175.329 176.094 0.202 0.000 1.036 56 V CA -0.480 61.947 62.300 0.213 0.000 0.880 56 V CB 0.954 32.677 31.823 -0.168 0.000 0.991 56 V HN 0.868 nan 8.190 nan 0.000 0.460 57 W N 3.283 124.790 121.300 0.345 0.000 2.478 57 W HA 0.715 5.375 4.660 0.000 0.000 0.318 57 W C -0.547 176.328 176.519 0.593 0.000 1.062 57 W CA -0.693 56.943 57.345 0.485 0.000 1.210 57 W CB 1.730 31.383 29.460 0.321 0.000 1.325 57 W HN 0.291 nan 8.180 nan 0.000 0.496 58 V N 4.996 125.382 119.914 0.785 0.000 2.487 58 V HA 0.360 4.480 4.120 0.000 0.000 0.298 58 V C -0.859 175.293 176.094 0.095 0.000 1.028 58 V CA -1.093 61.463 62.300 0.428 0.000 0.860 58 V CB 1.616 33.662 31.823 0.371 0.000 0.991 58 V HN 0.322 nan 8.190 nan 0.000 0.427 59 L N 6.619 127.634 121.223 -0.345 0.000 2.255 59 L HA 0.490 4.830 4.340 0.000 0.000 0.289 59 L C 0.264 176.947 176.870 -0.311 0.000 1.046 59 L CA 0.211 54.602 54.840 -0.748 0.000 0.816 59 L CB 0.507 41.818 42.059 -1.247 0.000 1.197 59 L HN 0.550 nan 8.230 nan 0.000 0.427 60 K N 3.280 123.556 120.400 -0.207 0.000 2.102 60 K HA 0.217 4.537 4.320 0.000 0.000 0.244 60 K C 0.559 177.112 176.600 -0.079 0.000 1.021 60 K CA -0.641 55.597 56.287 -0.080 0.000 0.913 60 K CB 0.596 33.085 32.500 -0.018 0.000 1.062 60 K HN 0.533 nan 8.250 nan 0.000 0.485 61 N N 1.645 120.335 118.700 -0.017 0.000 2.459 61 N HA -0.128 4.612 4.740 0.000 0.000 0.181 61 N C 1.142 176.673 175.510 0.035 0.000 1.046 61 N CA 0.632 53.692 53.050 0.017 0.000 0.904 61 N CB -0.200 38.324 38.487 0.061 0.000 0.964 61 N HN 0.561 nan 8.380 nan 0.000 0.444 62 N N 0.463 119.180 118.700 0.028 0.000 2.289 62 N HA -0.107 4.633 4.740 0.000 0.000 0.184 62 N C 1.303 176.838 175.510 0.041 0.000 1.016 62 N CA 1.681 54.758 53.050 0.045 0.000 0.872 62 N CB -0.306 38.205 38.487 0.040 0.000 0.973 62 N HN 0.249 nan 8.380 nan 0.000 0.433 63 G N -0.841 107.957 108.800 -0.003 0.000 2.255 63 G HA2 -0.205 3.755 3.960 0.000 0.000 0.196 63 G HA3 -0.205 3.755 3.960 0.000 0.000 0.196 63 G C -0.289 174.578 174.900 -0.055 0.000 0.998 63 G CA -0.011 45.078 45.100 -0.018 0.000 0.656 63 G HN 0.466 nan 8.290 nan 0.000 0.490 64 E N -0.491 119.686 120.200 -0.038 0.000 2.248 64 E HA 0.490 4.840 4.350 0.000 0.000 0.272 64 E C -0.576 175.978 176.600 -0.076 0.000 1.008 64 E CA -0.889 55.518 56.400 0.012 0.000 0.856 64 E CB 0.924 30.677 29.700 0.089 0.000 1.120 64 E HN 0.230 nan 8.360 nan 0.000 0.397 65 W N 1.329 122.723 121.300 0.156 0.000 2.303 65 W HA 0.234 4.894 4.660 0.000 0.000 0.334 65 W C 0.311 176.984 176.519 0.257 0.000 1.197 65 W CA -0.121 57.369 57.345 0.243 0.000 1.262 65 W CB 0.825 30.458 29.460 0.288 0.000 1.153 65 W HN 0.346 nan 8.180 nan 0.000 0.596 66 Q N 4.447 124.571 119.800 0.541 0.000 2.337 66 Q HA 0.422 4.762 4.340 0.000 0.000 0.270 66 Q C -2.547 173.568 176.000 0.191 0.000 1.043 66 Q CA -2.130 53.833 55.803 0.267 0.000 0.794 66 Q CB 2.665 31.551 28.738 0.247 0.000 1.281 66 Q HN 0.056 nan 8.270 nan 0.000 0.446 67 P HA 0.411 nan 4.420 nan 0.000 0.293 67 P C -1.342 175.446 177.300 -0.853 0.000 1.291 67 P CA -0.418 62.041 63.100 -1.068 0.000 0.867 67 P CB 1.091 31.863 31.700 -1.547 0.000 1.074 68 F N 0.372 120.047 119.950 -0.459 0.000 2.556 68 F HA 0.273 4.800 4.527 0.000 0.000 0.314 68 F C 0.448 176.175 175.800 -0.122 0.000 1.106 68 F CA -0.469 57.452 58.000 -0.132 0.000 0.911 68 F CB 1.983 41.084 39.000 0.168 0.000 1.190 68 F HN 0.182 nan 8.300 nan 0.000 0.448 69 D N 2.700 123.153 120.400 0.087 0.000 2.313 69 D HA 0.325 4.965 4.640 0.000 0.000 0.239 69 D C 0.038 176.423 176.300 0.142 0.000 1.142 69 D CA 0.060 54.103 54.000 0.071 0.000 0.847 69 D CB 1.659 42.472 40.800 0.023 0.000 1.082 69 D HN 0.412 nan 8.370 nan 0.000 0.480 70 V N 2.500 122.499 119.914 0.141 0.000 2.988 70 V HA 0.283 4.403 4.120 0.000 0.000 0.356 70 V C 1.836 177.982 176.094 0.088 0.000 1.380 70 V CA -0.582 61.789 62.300 0.119 0.000 1.184 70 V CB 0.129 31.995 31.823 0.072 0.000 1.204 70 V HN 0.447 nan 8.190 nan 0.000 0.530 71 R N 1.574 122.126 120.500 0.087 0.000 2.105 71 R HA -0.116 4.224 4.340 0.000 0.000 0.239 71 R C 0.784 177.116 176.300 0.053 0.000 1.135 71 R CA 2.073 58.216 56.100 0.072 0.000 0.967 71 R CB 0.039 30.375 30.300 0.060 0.000 0.861 71 R HN 0.642 nan 8.270 nan 0.000 0.442 72 D N 0.944 121.372 120.400 0.048 0.000 2.676 72 D HA 0.059 4.699 4.640 0.000 0.000 0.239 72 D C -0.379 175.940 176.300 0.032 0.000 1.213 72 D CA 0.295 54.316 54.000 0.036 0.000 0.835 72 D CB 0.074 40.894 40.800 0.032 0.000 1.009 72 D HN 0.172 nan 8.370 nan 0.000 0.479 73 R N 0.765 121.283 120.500 0.029 0.000 2.502 73 R HA 0.194 4.534 4.340 0.000 0.000 0.300 73 R C 0.939 177.241 176.300 0.004 0.000 0.984 73 R CA -0.510 55.600 56.100 0.016 0.000 0.882 73 R CB 2.401 32.708 30.300 0.012 0.000 1.180 73 R HN -0.088 nan 8.270 nan 0.000 0.444 74 K N 2.453 122.855 120.400 0.002 0.000 2.167 74 K HA -0.028 4.292 4.320 0.000 0.000 0.203 74 K C 1.620 178.211 176.600 -0.014 0.000 1.052 74 K CA 1.348 57.634 56.287 -0.000 0.000 0.956 74 K CB 0.116 32.617 32.500 0.002 0.000 0.735 74 K HN 0.665 nan 8.250 nan 0.000 0.451 75 A N 0.716 123.523 122.820 -0.022 0.000 2.009 75 A HA -0.100 4.220 4.320 0.000 0.000 0.222 75 A C 1.409 178.947 177.584 -0.076 0.000 1.175 75 A CA 2.028 54.041 52.037 -0.040 0.000 0.651 75 A CB -1.061 17.916 19.000 -0.038 0.000 0.815 75 A HN 0.314 nan 8.150 nan 0.000 0.459 102 P HA 0.286 nan 4.420 nan 0.000 0.234 102 P C 0.131 177.436 177.300 0.008 0.000 1.175 102 P CA 0.390 63.495 63.100 0.007 0.000 0.801 102 P CB 1.121 32.824 31.700 0.004 0.000 0.891 103 I N 0.813 121.388 120.570 0.008 0.000 2.339 103 I HA 0.377 4.547 4.170 0.000 0.000 0.290 103 I C -0.560 175.565 176.117 0.013 0.000 0.994 103 I CA -1.079 60.227 61.300 0.009 0.000 1.191 103 I CB 1.696 39.701 38.000 0.007 0.000 1.343 103 I HN -0.217 nan 8.210 nan 0.000 0.458 104 L N 5.205 126.437 121.223 0.016 0.000 2.410 104 L HA 0.531 4.871 4.340 0.000 0.000 0.270 104 L C -0.617 176.266 176.870 0.021 0.000 0.983 104 L CA 0.084 54.935 54.840 0.018 0.000 0.822 104 L CB 2.279 44.349 42.059 0.017 0.000 1.285 104 L HN 0.522 nan 8.230 nan 0.000 0.409 105 S N 2.601 118.315 115.700 0.024 0.000 2.498 105 S HA 0.747 5.217 4.470 0.000 0.000 0.324 105 S C -0.363 174.252 174.600 0.026 0.000 1.071 105 S CA -0.463 57.753 58.200 0.027 0.000 1.113 105 S CB 1.357 64.578 63.200 0.035 0.000 0.976 105 S HN 0.687 nan 8.310 nan 0.000 0.462 106 S N 2.833 118.545 115.700 0.020 0.000 3.081 106 S HA 0.721 5.191 4.470 0.000 0.000 0.316 106 S C -1.463 173.139 174.600 0.004 0.000 1.089 106 S CA -0.735 57.472 58.200 0.012 0.000 0.897 106 S CB 0.855 64.060 63.200 0.008 0.000 1.358 106 S HN 0.670 nan 8.310 nan 0.000 0.678 107 N N -0.111 118.584 118.700 -0.007 0.000 2.329 107 N HA 0.527 5.267 4.740 0.000 0.000 0.282 107 N C -0.952 174.543 175.510 -0.025 0.000 1.198 107 N CA -0.688 52.349 53.050 -0.020 0.000 0.790 107 N CB 0.957 39.422 38.487 -0.036 0.000 1.579 107 N HN 0.438 nan 8.380 nan 0.000 0.475 108 L N 0.193 121.398 121.223 -0.030 0.000 2.553 108 L HA 0.347 4.687 4.340 0.000 0.000 0.185 108 L C 1.540 178.380 176.870 -0.050 0.000 1.137 108 L CA -0.209 54.610 54.840 -0.035 0.000 0.919 108 L CB 0.044 42.085 42.059 -0.031 0.000 1.560 108 L HN 0.766 nan 8.230 nan 0.000 0.515 109 A N -0.560 122.225 122.820 -0.058 0.000 2.123 109 A HA -0.017 4.303 4.320 0.000 0.000 0.214 109 A C 1.371 178.910 177.584 -0.074 0.000 1.152 109 A CA 0.612 52.607 52.037 -0.069 0.000 0.728 109 A CB -0.415 18.536 19.000 -0.083 0.000 0.814 109 A HN 0.767 nan 8.150 nan 0.000 0.464 110 N N -0.728 117.930 118.700 -0.069 0.000 2.270 110 N HA 0.174 4.915 4.740 0.000 0.000 0.198 110 N C 1.203 176.654 175.510 -0.099 0.000 1.117 110 N CA 0.932 53.935 53.050 -0.078 0.000 0.845 110 N CB 0.898 39.351 38.487 -0.057 0.000 0.980 110 N HN 0.564 nan 8.380 nan 0.000 0.486 111 G N 1.352 110.094 108.800 -0.096 0.000 2.399 111 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 111 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 111 G C -0.076 174.782 174.900 -0.070 0.000 1.096 111 G CA -0.347 44.687 45.100 -0.110 0.000 0.650 111 G HN 0.364 nan 8.290 nan 0.000 0.512 112 E N 2.595 122.766 120.200 -0.048 0.000 2.765 112 E HA 0.263 4.613 4.350 0.000 0.000 0.256 112 E C 0.926 177.517 176.600 -0.016 0.000 0.935 112 E CA 0.323 56.710 56.400 -0.022 0.000 0.954 112 E CB 0.298 29.993 29.700 -0.009 0.000 0.908 112 E HN 0.346 nan 8.360 nan 0.000 0.500 113 R N 1.952 122.449 120.500 -0.006 0.000 2.570 113 R HA 0.139 4.479 4.340 0.000 0.000 0.277 113 R C -0.573 175.737 176.300 0.016 0.000 1.039 113 R CA -0.167 55.935 56.100 0.004 0.000 1.065 113 R CB 0.307 30.616 30.300 0.014 0.000 0.964 113 R HN 0.255 nan 8.270 nan 0.000 0.428 114 V N 3.250 123.173 119.914 0.015 0.000 2.444 114 V HA 0.201 4.321 4.120 0.000 0.000 0.294 114 V C -0.147 175.963 176.094 0.026 0.000 1.022 114 V CA -0.869 61.444 62.300 0.021 0.000 0.850 114 V CB 1.640 33.470 31.823 0.012 0.000 0.992 114 V HN 0.521 nan 8.190 nan 0.000 0.426 115 Q N 4.372 124.193 119.800 0.035 0.000 2.368 115 Q HA 0.667 5.007 4.340 0.000 0.000 0.263 115 Q C -1.238 174.783 176.000 0.035 0.000 1.009 115 Q CA 0.056 55.878 55.803 0.033 0.000 0.818 115 Q CB 1.297 30.056 28.738 0.035 0.000 1.239 115 Q HN 0.761 nan 8.270 nan 0.000 0.464 116 I N 3.123 123.710 120.570 0.029 0.000 2.569 116 I HA 0.604 4.774 4.170 0.000 0.000 0.296 116 I C -0.895 175.235 176.117 0.023 0.000 1.028 116 I CA -1.259 60.059 61.300 0.031 0.000 1.082 116 I CB 2.261 40.279 38.000 0.030 0.000 1.264 116 I HN 0.258 nan 8.210 nan 0.000 0.429 117 V N 6.489 126.416 119.914 0.022 0.000 2.612 117 V HA 0.452 4.572 4.120 0.000 0.000 0.301 117 V C -0.271 175.831 176.094 0.012 0.000 1.059 117 V CA -0.413 61.894 62.300 0.012 0.000 0.886 117 V CB 2.270 34.094 31.823 0.003 0.000 1.007 117 V HN 0.473 nan 8.190 nan 0.000 0.426 118 L N 2.190 123.420 121.223 0.011 0.000 2.331 118 L HA 0.623 4.963 4.340 0.000 0.000 0.268 118 L C 0.631 177.503 176.870 0.004 0.000 1.015 118 L CA -0.570 54.277 54.840 0.011 0.000 0.807 118 L CB 1.763 43.831 42.059 0.014 0.000 1.293 118 L HN 0.525 nan 8.230 nan 0.000 0.451 119 S N 0.691 116.393 115.700 0.003 0.000 2.585 119 S HA 0.202 4.672 4.470 0.000 0.000 0.273 119 S C -1.436 173.164 174.600 0.000 0.000 1.339 119 S CA -0.915 57.284 58.200 -0.002 0.000 1.028 119 S CB 0.735 63.934 63.200 -0.002 0.000 0.906 119 S HN 0.523 nan 8.310 nan 0.000 0.528 120 P HA 0.030 nan 4.420 nan 0.000 0.259 120 P C 0.766 178.061 177.300 -0.009 0.000 1.307 120 P CA 0.342 63.439 63.100 -0.006 0.000 0.768 120 P CB -0.142 31.555 31.700 -0.005 0.000 1.199 121 V N -0.460 119.449 119.914 -0.008 0.000 2.426 121 V HA -0.053 4.067 4.120 0.000 0.000 0.242 121 V C 1.760 177.843 176.094 -0.018 0.000 1.036 121 V CA 1.736 64.029 62.300 -0.012 0.000 1.044 121 V CB -1.559 30.259 31.823 -0.008 0.000 0.688 121 V HN 0.307 nan 8.190 nan 0.000 0.462 122 T N -1.563 112.981 114.554 -0.017 0.000 2.726 122 T HA 0.278 4.628 4.350 0.000 0.000 0.294 122 T C 1.222 175.906 174.700 -0.028 0.000 1.013 122 T CA 0.368 62.452 62.100 -0.026 0.000 0.996 122 T CB 1.571 70.424 68.868 -0.025 0.000 1.016 122 T HN 0.020 nan 8.240 nan 0.000 0.529 123 V N 1.435 121.328 119.914 -0.036 0.000 2.219 123 V HA -0.120 4.000 4.120 0.000 0.000 0.248 123 V C 0.913 176.993 176.094 -0.024 0.000 1.053 123 V CA 2.650 64.930 62.300 -0.033 0.000 1.009 123 V CB -1.250 30.549 31.823 -0.041 0.000 0.636 123 V HN 1.174 nan 8.190 nan 0.000 0.445 124 N N -1.800 116.887 118.700 -0.021 0.000 3.167 124 N HA 0.308 5.048 4.740 0.000 0.000 0.323 124 N C 0.034 175.539 175.510 -0.007 0.000 1.478 124 N CA -0.093 52.949 53.050 -0.013 0.000 0.753 124 N CB 0.126 38.606 38.487 -0.012 0.000 1.721 124 N HN 0.062 nan 8.380 nan 0.000 0.618 125 D N -0.772 119.626 120.400 -0.002 0.000 2.347 125 D HA -0.035 4.605 4.640 0.000 0.000 0.215 125 D C -0.248 176.057 176.300 0.008 0.000 0.976 125 D CA 1.031 55.033 54.000 0.003 0.000 0.884 125 D CB 0.047 40.849 40.800 0.004 0.000 0.915 125 D HN 0.648 nan 8.370 nan 0.000 0.526 126 E N -0.287 119.917 120.200 0.007 0.000 2.685 126 E HA 0.164 4.515 4.350 0.000 0.000 0.208 126 E C -0.601 176.007 176.600 0.012 0.000 0.996 126 E CA -0.049 56.360 56.400 0.015 0.000 1.054 126 E CB 1.012 30.721 29.700 0.015 0.000 1.075 126 E HN -0.142 nan 8.360 nan 0.000 0.460 127 T N 0.869 115.425 114.554 0.003 0.000 2.879 127 T HA 0.538 4.888 4.350 0.000 0.000 0.290 127 T C -0.482 174.216 174.700 -0.002 0.000 0.993 127 T CA -0.452 61.640 62.100 -0.014 0.000 0.975 127 T CB 1.142 69.988 68.868 -0.037 0.000 0.981 127 T HN 0.021 nan 8.240 nan 0.000 0.439 128 I N 1.400 121.976 120.570 0.009 0.000 2.785 128 I HA 0.618 4.788 4.170 0.000 0.000 0.302 128 I C -0.097 176.029 176.117 0.016 0.000 1.069 128 I CA -0.982 60.338 61.300 0.032 0.000 1.045 128 I CB 2.339 40.388 38.000 0.081 0.000 1.236 128 I HN 0.469 nan 8.210 nan 0.000 0.429 129 S N 5.203 120.916 115.700 0.022 0.000 2.478 129 S HA 0.731 5.201 4.470 0.000 0.000 0.312 129 S C -0.905 173.730 174.600 0.058 0.000 1.094 129 S CA -0.467 57.742 58.200 0.014 0.000 1.081 129 S CB 0.617 63.809 63.200 -0.013 0.000 1.007 129 S HN 0.406 nan 8.310 nan 0.000 0.475 130 I N 3.733 124.361 120.570 0.097 0.000 2.619 130 I HA 0.456 4.626 4.170 0.000 0.000 0.292 130 I C -0.580 175.604 176.117 0.111 0.000 1.100 130 I CA -0.568 60.796 61.300 0.107 0.000 1.043 130 I CB 2.481 40.561 38.000 0.134 0.000 1.239 130 I HN 0.702 nan 8.210 nan 0.000 0.420 131 S N 6.339 122.090 115.700 0.085 0.000 2.569 131 S HA 0.818 5.288 4.470 0.000 0.000 0.280 131 S C -0.934 173.713 174.600 0.078 0.000 1.111 131 S CA -0.786 57.472 58.200 0.098 0.000 0.887 131 S CB 2.607 65.861 63.200 0.090 0.000 1.095 131 S HN 0.477 nan 8.310 nan 0.000 0.476 132 I N 0.865 121.487 120.570 0.087 0.000 2.656 132 I HA 0.440 4.610 4.170 0.000 0.000 0.292 132 I C -0.703 175.454 176.117 0.067 0.000 1.144 132 I CA -0.792 60.546 61.300 0.062 0.000 1.038 132 I CB 2.491 40.519 38.000 0.047 0.000 1.244 132 I HN 0.544 nan 8.210 nan 0.000 0.420 133 R N 5.692 126.223 120.500 0.050 0.000 2.891 133 R HA 0.334 4.674 4.340 0.000 0.000 0.248 133 R C -0.677 175.646 176.300 0.038 0.000 1.439 133 R CA -0.433 55.696 56.100 0.049 0.000 1.288 133 R CB -0.529 29.798 30.300 0.045 0.000 1.212 133 R HN 0.336 nan 8.270 nan 0.000 0.605 134 I N 6.516 127.110 120.570 0.040 0.000 2.494 134 I HA 0.101 4.271 4.170 0.000 0.000 0.289 134 I C -1.618 174.515 176.117 0.026 0.000 1.106 134 I CA -2.259 59.059 61.300 0.030 0.000 1.369 134 I CB 0.432 38.451 38.000 0.032 0.000 1.410 134 I HN 0.356 nan 8.210 nan 0.000 0.523 135 P HA 0.115 nan 4.420 nan 0.000 0.293 135 P C -0.427 176.889 177.300 0.026 0.000 1.298 135 P CA -0.328 62.788 63.100 0.026 0.000 0.757 135 P CB 0.671 32.388 31.700 0.028 0.000 1.262 136 S N -1.648 114.069 115.700 0.029 0.000 2.482 136 S HA 0.506 4.976 4.470 0.000 0.000 0.303 136 S C -0.453 174.169 174.600 0.036 0.000 1.091 136 S CA -0.759 57.464 58.200 0.039 0.000 1.057 136 S CB 1.059 64.283 63.200 0.040 0.000 1.031 136 S HN 0.305 nan 8.310 nan 0.000 0.485 137 K N 2.357 122.782 120.400 0.041 0.000 3.029 137 K HA 0.395 4.715 4.320 0.000 0.000 0.169 137 K C -1.340 175.283 176.600 0.038 0.000 1.090 137 K CA -0.398 55.908 56.287 0.032 0.000 0.883 137 K CB 1.345 33.857 32.500 0.021 0.000 1.080 137 K HN 0.705 nan 8.250 nan 0.000 0.613 138 T N 0.480 115.075 114.554 0.069 0.000 3.578 138 T HA 0.121 4.471 4.350 0.000 0.000 0.343 138 T C -0.637 174.160 174.700 0.163 0.000 1.126 138 T CA -0.536 61.616 62.100 0.087 0.000 1.092 138 T CB 1.723 70.646 68.868 0.092 0.000 1.160 138 T HN 0.025 nan 8.240 nan 0.000 0.469 139 T N 4.245 118.863 114.554 0.106 0.000 3.151 139 T HA 0.313 4.663 4.350 0.000 0.000 0.332 139 T C -0.114 174.705 174.700 0.199 0.000 1.245 139 T CA -0.480 61.691 62.100 0.118 0.000 1.019 139 T CB -0.561 68.319 68.868 0.019 0.000 1.109 139 T HN 0.322 nan 8.240 nan 0.000 0.621 140 Y N 3.648 123.927 120.300 -0.036 0.000 2.702 140 Y HA 0.191 4.741 4.550 0.000 0.000 0.336 140 Y C -1.835 174.101 175.900 0.059 0.000 1.235 140 Y CA -2.897 55.163 58.100 -0.066 0.000 1.492 140 Y CB -0.408 37.998 38.460 -0.090 0.000 1.308 140 Y HN 0.358 nan 8.280 nan 0.000 0.589 141 P HA 0.050 nan 4.420 nan 0.000 0.285 141 P C 0.811 178.332 177.300 0.369 0.000 1.259 141 P CA -0.167 63.079 63.100 0.245 0.000 0.794 141 P CB 0.735 32.540 31.700 0.175 0.000 0.940 142 H N 3.426 122.685 119.070 0.315 0.000 2.400 142 H HA -0.196 4.360 4.556 0.000 0.000 0.295 142 H C 1.382 177.014 175.328 0.506 0.000 1.118 142 H CA 2.793 59.131 56.048 0.484 0.000 1.256 142 H CB -0.234 29.832 29.762 0.508 0.000 1.365 142 H HN 0.425 nan 8.280 nan 0.000 0.502 143 S N 0.024 115.974 115.700 0.418 0.000 2.419 143 S HA -0.189 4.281 4.470 0.000 0.000 0.235 143 S C 2.105 176.856 174.600 0.250 0.000 1.019 143 S CA 1.159 59.550 58.200 0.317 0.000 0.982 143 S CB -1.060 62.303 63.200 0.272 0.000 0.789 143 S HN 0.433 nan 8.310 nan 0.000 0.490 144 F N 2.012 122.018 119.950 0.092 0.000 2.134 144 F HA 0.046 4.574 4.527 0.000 0.000 0.299 144 F C 1.765 177.566 175.800 0.002 0.000 1.097 144 F CA 0.480 58.480 58.000 0.001 0.000 1.264 144 F CB -0.829 38.120 39.000 -0.085 0.000 1.001 144 F HN 0.183 nan 8.300 nan 0.000 0.479 145 F N 1.001 120.909 119.950 -0.070 0.000 2.126 145 F HA -0.220 4.307 4.527 0.000 0.000 0.299 145 F C 2.440 178.242 175.800 0.002 0.000 1.096 145 F CA 1.955 59.848 58.000 -0.178 0.000 1.255 145 F CB -0.544 38.258 39.000 -0.329 0.000 0.997 145 F HN 0.040 nan 8.300 nan 0.000 0.479 146 E N -0.000 120.363 120.200 0.272 0.000 2.028 146 E HA -0.217 4.133 4.350 0.000 0.000 0.191 146 E C 2.047 178.736 176.600 0.150 0.000 0.988 146 E CA 1.427 58.016 56.400 0.315 0.000 0.799 146 E CB -0.331 29.517 29.700 0.248 0.000 0.755 146 E HN 0.502 nan 8.360 nan 0.000 0.447 147 E N 0.686 120.920 120.200 0.058 0.000 2.130 147 E HA -0.220 4.130 4.350 0.000 0.000 0.196 147 E C 2.152 178.707 176.600 -0.075 0.000 0.998 147 E CA 0.886 57.289 56.400 0.006 0.000 0.806 147 E CB 0.007 29.725 29.700 0.029 0.000 0.738 147 E HN 0.181 nan 8.360 nan 0.000 0.459 148 Q N -0.857 118.809 119.800 -0.224 0.000 2.297 148 Q HA -0.026 4.315 4.340 0.000 0.000 0.204 148 Q C 1.302 177.283 176.000 -0.032 0.000 0.962 148 Q CA 1.094 56.756 55.803 -0.235 0.000 0.879 148 Q CB 0.592 29.032 28.738 -0.497 0.000 0.947 148 Q HN 0.456 nan 8.270 nan 0.000 0.462 149 G N 0.530 109.374 108.800 0.073 0.000 2.140 149 G HA2 -0.283 3.678 3.960 0.000 0.000 0.211 149 G HA3 -0.283 3.678 3.960 0.000 0.000 0.211 149 G C 0.297 175.283 174.900 0.145 0.000 1.013 149 G CA 0.184 45.353 45.100 0.115 0.000 0.705 149 G HN 0.372 nan 8.290 nan 0.000 0.508 150 F N 0.373 120.343 119.950 0.033 0.000 2.250 150 F HA 0.041 4.568 4.527 0.000 0.000 0.301 150 F C 1.861 177.492 175.800 -0.282 0.000 1.077 150 F CA 1.859 59.791 58.000 -0.113 0.000 1.348 150 F CB 0.051 38.971 39.000 -0.135 0.000 1.040 150 F HN 0.333 nan 8.300 nan 0.000 0.509 151 Y N -1.247 119.068 120.300 0.025 0.000 2.467 151 Y HA 0.177 4.727 4.550 0.000 0.000 0.250 151 Y C 1.686 177.552 175.900 -0.056 0.000 1.155 151 Y CA -0.275 57.783 58.100 -0.070 0.000 1.249 151 Y CB -0.827 37.660 38.460 0.045 0.000 1.146 151 Y HN -0.068 nan 8.280 nan 0.000 0.524 152 N N 0.676 119.425 118.700 0.081 0.000 2.149 152 N HA -0.149 4.591 4.740 0.000 0.000 0.188 152 N C 1.659 177.177 175.510 0.013 0.000 1.019 152 N CA 1.284 54.364 53.050 0.049 0.000 0.857 152 N CB -0.374 38.135 38.487 0.037 0.000 0.997 152 N HN 0.374 nan 8.380 nan 0.000 0.426 153 L N 0.362 121.571 121.223 -0.023 0.000 2.191 153 L HA -0.030 4.310 4.340 0.000 0.000 0.212 153 L C 0.572 177.438 176.870 -0.006 0.000 1.103 153 L CA 0.295 55.121 54.840 -0.022 0.000 0.769 153 L CB -0.328 41.704 42.059 -0.045 0.000 0.908 153 L HN 0.104 nan 8.230 nan 0.000 0.438 154 L N 1.188 122.412 121.223 0.002 0.000 2.453 154 L HA -0.026 4.314 4.340 0.000 0.000 0.272 154 L C 0.862 177.742 176.870 0.015 0.000 1.182 154 L CA -0.348 54.505 54.840 0.021 0.000 0.858 154 L CB 0.506 42.592 42.059 0.045 0.000 1.120 154 L HN 0.192 nan 8.230 nan 0.000 0.474 155 D N 0.287 120.694 120.400 0.012 0.000 2.340 155 D HA -0.077 4.563 4.640 0.000 0.000 0.220 155 D C 0.514 176.809 176.300 -0.009 0.000 1.039 155 D CA 0.182 54.185 54.000 0.004 0.000 0.866 155 D CB -0.322 40.482 40.800 0.006 0.000 0.913 155 D HN 0.697 nan 8.370 nan 0.000 0.523 156 N N -0.242 118.446 118.700 -0.021 0.000 2.451 156 N HA 0.086 4.826 4.740 0.000 0.000 0.271 156 N C 1.144 176.604 175.510 -0.083 0.000 1.410 156 N CA -0.613 52.406 53.050 -0.052 0.000 0.884 156 N CB 0.790 39.239 38.487 -0.063 0.000 1.332 156 N HN -0.137 nan 8.380 nan 0.000 0.498 157 K N 1.684 122.059 120.400 -0.041 0.000 2.056 157 K HA -0.305 4.015 4.320 0.000 0.000 0.225 157 K C 1.165 177.682 176.600 -0.139 0.000 1.053 157 K CA 2.178 58.446 56.287 -0.031 0.000 0.966 157 K CB -0.007 32.500 32.500 0.012 0.000 0.735 157 K HN 0.183 nan 8.250 nan 0.000 0.455 158 E N 0.247 120.373 120.200 -0.123 0.000 2.268 158 E HA -0.193 4.157 4.350 0.000 0.000 0.195 158 E C 1.977 178.464 176.600 -0.188 0.000 0.995 158 E CA 0.953 57.261 56.400 -0.155 0.000 0.836 158 E CB -0.099 29.542 29.700 -0.099 0.000 0.763 158 E HN 0.557 nan 8.360 nan 0.000 0.491 159 Q N 0.475 120.166 119.800 -0.182 0.000 2.020 159 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 159 Q C 2.096 177.907 176.000 -0.316 0.000 0.974 159 Q CA 1.339 57.025 55.803 -0.195 0.000 0.829 159 Q CB -0.044 28.604 28.738 -0.150 0.000 0.894 159 Q HN 0.187 nan 8.270 nan 0.000 0.433 160 A N 1.325 123.856 122.820 -0.482 0.000 1.865 160 A HA -0.199 4.121 4.320 0.000 0.000 0.217 160 A C 2.038 179.256 177.584 -0.611 0.000 1.191 160 A CA 1.631 53.079 52.037 -0.982 0.000 0.623 160 A CB -0.951 17.310 19.000 -1.232 0.000 0.826 160 A HN 0.516 nan 8.150 nan 0.000 0.444 161 I N 0.238 120.493 120.570 -0.524 0.000 2.315 161 I HA -0.276 3.894 4.170 0.000 0.000 0.251 161 I C 2.391 178.303 176.117 -0.342 0.000 1.125 161 I CA 1.586 62.569 61.300 -0.528 0.000 1.392 161 I CB -0.277 37.339 38.000 -0.640 0.000 1.065 161 I HN 0.250 nan 8.210 nan 0.000 0.424 162 S N 0.437 115.967 115.700 -0.283 0.000 2.425 162 S HA 0.061 4.531 4.470 0.000 0.000 0.225 162 S C 2.250 176.750 174.600 -0.167 0.000 1.024 162 S CA 0.827 58.895 58.200 -0.220 0.000 0.951 162 S CB -0.074 63.027 63.200 -0.165 0.000 0.796 162 S HN 0.521 nan 8.310 nan 0.000 0.498 163 A N 2.239 124.973 122.820 -0.143 0.000 1.877 163 A HA -0.040 4.280 4.320 0.000 0.000 0.216 163 A C 2.008 179.653 177.584 0.101 0.000 1.186 163 A CA 1.060 53.093 52.037 -0.005 0.000 0.620 163 A CB -0.605 18.411 19.000 0.026 0.000 0.822 163 A HN 0.368 nan 8.150 nan 0.000 0.443 164 I N 0.140 120.811 120.570 0.168 0.000 2.142 164 I HA -0.238 3.932 4.170 0.000 0.000 0.240 164 I C 2.326 178.394 176.117 -0.081 0.000 1.078 164 I CA 1.849 63.268 61.300 0.197 0.000 1.343 164 I CB -1.216 36.978 38.000 0.323 0.000 1.046 164 I HN 0.390 nan 8.210 nan 0.000 0.405 165 K N 0.322 120.486 120.400 -0.393 0.000 2.032 165 K HA -0.198 4.122 4.320 0.000 0.000 0.209 165 K C 1.745 178.189 176.600 -0.260 0.000 1.048 165 K CA 1.615 57.489 56.287 -0.688 0.000 0.927 165 K CB -0.146 31.797 32.500 -0.928 0.000 0.712 165 K HN 0.350 nan 8.250 nan 0.000 0.441 166 D N -0.167 120.137 120.400 -0.160 0.000 2.162 166 D HA -0.048 4.592 4.640 0.000 0.000 0.203 166 D C 2.041 178.332 176.300 -0.014 0.000 0.967 166 D CA 1.082 55.039 54.000 -0.071 0.000 0.840 166 D CB -0.197 40.564 40.800 -0.065 0.000 0.972 166 D HN 0.314 nan 8.370 nan 0.000 0.482 167 G N 1.599 110.404 108.800 0.008 0.000 2.480 167 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 167 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 167 G C 1.808 176.739 174.900 0.052 0.000 1.200 167 G CA 0.367 45.492 45.100 0.042 0.000 0.782 167 G HN 0.231 nan 8.290 nan 0.000 0.554 168 I N 1.476 122.088 120.570 0.070 0.000 2.208 168 I HA -0.245 3.926 4.170 0.000 0.000 0.245 168 I C 3.310 179.483 176.117 0.093 0.000 1.097 168 I CA 1.068 62.425 61.300 0.094 0.000 1.363 168 I CB -0.267 37.821 38.000 0.148 0.000 1.051 168 I HN 0.274 nan 8.210 nan 0.000 0.413 169 A N 0.910 123.783 122.820 0.089 0.000 1.933 169 A HA -0.176 4.144 4.320 0.000 0.000 0.218 169 A C 2.175 179.794 177.584 0.059 0.000 1.175 169 A CA 1.334 53.422 52.037 0.085 0.000 0.628 169 A CB -0.534 18.505 19.000 0.065 0.000 0.814 169 A HN 0.330 nan 8.150 nan 0.000 0.444 170 I N -1.038 119.558 120.570 0.043 0.000 2.394 170 I HA -0.019 4.151 4.170 0.000 0.000 0.251 170 I C 1.610 177.749 176.117 0.037 0.000 1.136 170 I CA 1.572 62.891 61.300 0.032 0.000 1.425 170 I CB -1.694 36.319 38.000 0.022 0.000 1.079 170 I HN 0.570 nan 8.210 nan 0.000 0.425 171 G N 2.054 110.881 108.800 0.047 0.000 2.580 171 G HA2 -0.156 3.804 3.960 0.000 0.000 0.204 171 G HA3 -0.156 3.804 3.960 0.000 0.000 0.204 171 G C -0.068 174.856 174.900 0.040 0.000 1.107 171 G CA -0.493 44.635 45.100 0.046 0.000 0.881 171 G HN 0.118 nan 8.290 nan 0.000 0.497 172 K N -0.025 120.403 120.400 0.046 0.000 2.123 172 K HA 0.385 4.705 4.320 0.000 0.000 0.259 172 K C 0.241 176.875 176.600 0.056 0.000 0.960 172 K CA -1.050 55.263 56.287 0.044 0.000 0.872 172 K CB 0.988 33.514 32.500 0.043 0.000 1.079 172 K HN 0.273 nan 8.250 nan 0.000 0.440 173 N N 0.718 119.454 118.700 0.059 0.000 2.402 173 N HA 0.067 4.807 4.740 0.000 0.000 0.259 173 N C -0.397 175.175 175.510 0.102 0.000 1.167 173 N CA -0.106 52.995 53.050 0.084 0.000 0.949 173 N CB 0.618 39.150 38.487 0.075 0.000 1.212 173 N HN 0.210 nan 8.380 nan 0.000 0.493 174 V N 3.750 123.721 119.914 0.094 0.000 2.732 174 V HA 0.617 4.737 4.120 0.000 0.000 0.310 174 V C -0.570 175.565 176.094 0.068 0.000 1.053 174 V CA -0.694 61.647 62.300 0.069 0.000 0.957 174 V CB 1.209 33.064 31.823 0.053 0.000 1.018 174 V HN 0.512 nan 8.190 nan 0.000 0.452 175 I N 4.898 125.478 120.570 0.016 0.000 2.656 175 I HA 0.485 4.655 4.170 0.000 0.000 0.292 175 I C -1.101 174.981 176.117 -0.059 0.000 1.144 175 I CA -0.799 60.487 61.300 -0.023 0.000 1.038 175 I CB 2.349 40.313 38.000 -0.060 0.000 1.244 175 I HN 0.342 nan 8.210 nan 0.000 0.420 176 V N 4.571 124.450 119.914 -0.058 0.000 2.513 176 V HA 0.632 4.752 4.120 0.000 0.000 0.299 176 V C -0.104 175.903 176.094 -0.144 0.000 1.035 176 V CA -0.542 61.715 62.300 -0.072 0.000 0.889 176 V CB 1.445 33.285 31.823 0.028 0.000 0.988 176 V HN 1.004 nan 8.190 nan 0.000 0.440 177 C N 1.569 120.757 119.300 -0.187 0.000 3.285 177 C HA 1.117 5.577 4.460 0.000 0.000 0.320 177 C C 0.344 175.126 174.990 -0.346 0.000 1.411 177 C CA -0.055 58.829 59.018 -0.222 0.000 1.429 177 C CB 1.199 28.854 27.740 -0.141 0.000 1.812 177 C HN 1.521 nan 8.230 nan 0.000 0.454 178 G N -0.570 108.043 108.800 -0.312 0.000 2.367 178 G HA2 0.596 4.556 3.960 0.000 0.000 0.272 178 G HA3 0.596 4.556 3.960 0.000 0.000 0.272 178 G C -0.481 174.326 174.900 -0.155 0.000 1.271 178 G CA 0.176 45.030 45.100 -0.409 0.000 0.893 178 G HN 1.744 nan 8.290 nan 0.000 0.485 179 G N -0.944 107.783 108.800 -0.121 0.000 2.522 179 G HA2 0.564 4.525 3.960 0.000 0.000 0.304 179 G HA3 0.564 4.525 3.960 0.000 0.000 0.304 179 G C 0.172 175.162 174.900 0.151 0.000 1.210 179 G CA 0.438 45.592 45.100 0.090 0.000 0.960 179 G HN 1.027 nan 8.290 nan 0.000 0.497 180 T N 0.071 114.778 114.554 0.254 0.000 2.829 180 T HA 0.402 4.752 4.350 0.000 0.000 0.293 180 T C 1.183 175.964 174.700 0.134 0.000 0.970 180 T CA 1.064 63.303 62.100 0.231 0.000 1.168 180 T CB 0.584 69.554 68.868 0.170 0.000 0.911 180 T HN 1.857 nan 8.240 nan 0.000 0.535 181 G N 2.536 111.390 108.800 0.089 0.000 2.303 181 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 181 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 181 G C 0.588 175.509 174.900 0.035 0.000 1.106 181 G CA 0.083 45.212 45.100 0.049 0.000 0.900 181 G HN 1.097 nan 8.290 nan 0.000 0.495 182 S N -1.375 114.323 115.700 -0.003 0.000 2.540 182 S HA 0.489 4.959 4.470 0.000 0.000 0.222 182 S C 1.895 176.488 174.600 -0.011 0.000 1.008 182 S CA 1.026 59.205 58.200 -0.035 0.000 0.939 182 S CB 0.893 64.009 63.200 -0.139 0.000 0.865 182 S HN 2.344 nan 8.310 nan 0.000 0.499 183 G N 2.057 110.853 108.800 -0.006 0.000 2.131 183 G HA2 -0.261 3.699 3.960 0.000 0.000 0.223 183 G HA3 -0.261 3.699 3.960 0.000 0.000 0.223 183 G C 0.726 175.621 174.900 -0.010 0.000 0.990 183 G CA 0.309 45.417 45.100 0.013 0.000 0.671 183 G HN 0.460 nan 8.290 nan 0.000 0.521 184 K N -0.299 120.066 120.400 -0.059 0.000 2.000 184 K HA -0.170 4.150 4.320 0.000 0.000 0.218 184 K C 2.492 179.076 176.600 -0.027 0.000 1.053 184 K CA 2.173 58.416 56.287 -0.073 0.000 0.946 184 K CB -0.620 31.789 32.500 -0.151 0.000 0.723 184 K HN 0.349 nan 8.250 nan 0.000 0.446 185 T N 0.984 115.511 114.554 -0.044 0.000 2.833 185 T HA -0.116 4.234 4.350 0.000 0.000 0.269 185 T C 1.965 176.637 174.700 -0.046 0.000 1.054 185 T CA 1.794 63.868 62.100 -0.043 0.000 1.135 185 T CB -0.396 68.452 68.868 -0.033 0.000 0.869 185 T HN 0.326 nan 8.240 nan 0.000 0.466 186 T N 0.890 115.420 114.554 -0.039 0.000 2.746 186 T HA -0.098 4.252 4.350 0.000 0.000 0.267 186 T C 1.579 176.274 174.700 -0.009 0.000 1.039 186 T CA 1.111 63.161 62.100 -0.084 0.000 1.142 186 T CB -0.426 68.339 68.868 -0.172 0.000 0.866 186 T HN 0.439 nan 8.240 nan 0.000 0.444 187 Y N 2.681 122.889 120.300 -0.154 0.000 2.109 187 Y HA -0.067 4.483 4.550 0.000 0.000 0.285 187 Y C 2.152 177.910 175.900 -0.237 0.000 1.131 187 Y CA 1.006 58.866 58.100 -0.401 0.000 1.121 187 Y CB -0.629 37.502 38.460 -0.548 0.000 0.987 187 Y HN 0.286 nan 8.280 nan 0.000 0.495 188 I N -1.398 119.072 120.570 -0.167 0.000 2.423 188 I HA -0.255 3.915 4.170 0.000 0.000 0.254 188 I C 1.981 177.958 176.117 -0.233 0.000 1.151 188 I CA 1.585 62.752 61.300 -0.222 0.000 1.421 188 I CB -0.598 37.339 38.000 -0.104 0.000 1.079 188 I HN 0.115 nan 8.210 nan 0.000 0.431 189 K N 1.952 122.242 120.400 -0.184 0.000 2.002 189 K HA -0.124 4.196 4.320 0.000 0.000 0.209 189 K C 2.520 179.021 176.600 -0.164 0.000 1.048 189 K CA 2.082 58.264 56.287 -0.174 0.000 0.930 189 K CB -0.288 32.139 32.500 -0.121 0.000 0.714 189 K HN 0.560 nan 8.250 nan 0.000 0.438 190 S N 1.629 117.261 115.700 -0.113 0.000 2.382 190 S HA -0.096 4.374 4.470 0.000 0.000 0.228 190 S C 1.381 175.850 174.600 -0.219 0.000 1.027 190 S CA 0.611 58.785 58.200 -0.043 0.000 0.991 190 S CB -0.979 62.360 63.200 0.232 0.000 0.823 190 S HN 0.382 nan 8.310 nan 0.000 0.469 194 F N 2.256 122.152 119.950 -0.090 0.000 2.481 194 F HA -0.018 4.510 4.527 0.000 0.000 0.297 194 F C 0.894 176.693 175.800 -0.001 0.000 1.095 194 F CA 0.394 58.355 58.000 -0.065 0.000 1.465 194 F CB -0.376 38.568 39.000 -0.094 0.000 1.098 194 F HN -0.056 nan 8.300 nan 0.000 0.585 195 I N 1.609 122.265 120.570 0.143 0.000 2.371 195 I HA 0.179 4.349 4.170 0.000 0.000 0.290 195 I C -2.164 174.100 176.117 0.244 0.000 1.028 195 I CA -2.223 59.195 61.300 0.197 0.000 1.345 195 I CB 0.447 38.553 38.000 0.177 0.000 1.407 195 I HN -0.382 nan 8.210 nan 0.000 0.501 196 P HA -0.093 nan 4.420 nan 0.000 0.260 196 P C 0.326 177.643 177.300 0.028 0.000 1.172 196 P CA 0.188 63.341 63.100 0.090 0.000 0.760 196 P CB 0.363 32.115 31.700 0.086 0.000 0.773 197 K N 2.846 123.148 120.400 -0.163 0.000 2.360 197 K HA -0.174 4.146 4.320 0.000 0.000 0.201 197 K C 0.547 177.042 176.600 -0.175 0.000 1.046 197 K CA 1.497 57.531 56.287 -0.422 0.000 0.945 197 K CB -0.176 32.165 32.500 -0.265 0.000 0.750 197 K HN 0.256 nan 8.250 nan 0.000 0.464 198 E N 1.457 121.640 120.200 -0.028 0.000 2.482 198 E HA 0.027 4.377 4.350 0.000 0.000 0.196 198 E C -0.164 176.494 176.600 0.096 0.000 1.047 198 E CA 0.367 56.786 56.400 0.032 0.000 0.869 198 E CB 0.071 29.788 29.700 0.030 0.000 0.836 198 E HN 0.306 nan 8.360 nan 0.000 0.520 199 E N 1.138 121.438 120.200 0.167 0.000 2.392 199 E HA 0.013 4.363 4.350 0.000 0.000 0.264 199 E C 0.077 176.837 176.600 0.268 0.000 1.024 199 E CA 0.009 56.544 56.400 0.225 0.000 0.903 199 E CB 0.697 30.565 29.700 0.279 0.000 0.963 199 E HN 0.050 nan 8.360 nan 0.000 0.432 200 R N 3.727 124.332 120.500 0.176 0.000 2.204 200 R HA 0.292 4.633 4.340 0.000 0.000 0.341 200 R C -0.388 176.003 176.300 0.151 0.000 1.035 200 R CA -0.288 55.906 56.100 0.156 0.000 0.887 200 R CB -0.043 30.314 30.300 0.095 0.000 1.114 200 R HN 0.426 nan 8.270 nan 0.000 0.473 201 I N 5.761 126.450 120.570 0.198 0.000 2.428 201 I HA 0.316 4.486 4.170 0.000 0.000 0.296 201 I C 0.109 176.349 176.117 0.205 0.000 0.985 201 I CA -0.742 60.664 61.300 0.177 0.000 1.260 201 I CB 1.642 39.751 38.000 0.181 0.000 1.389 201 I HN 0.504 nan 8.210 nan 0.000 0.484 202 I N 4.961 125.618 120.570 0.145 0.000 2.468 202 I HA 0.254 4.424 4.170 0.000 0.000 0.285 202 I C -0.236 175.945 176.117 0.107 0.000 1.039 202 I CA -0.300 61.072 61.300 0.119 0.000 1.074 202 I CB 1.886 39.919 38.000 0.055 0.000 1.228 202 I HN 0.590 nan 8.210 nan 0.000 0.436 203 S N 6.659 122.440 115.700 0.134 0.000 2.681 203 S HA 0.823 5.293 4.470 0.000 0.000 0.299 203 S C -0.543 174.038 174.600 -0.031 0.000 1.113 203 S CA -0.770 57.467 58.200 0.062 0.000 1.013 203 S CB 2.480 65.748 63.200 0.113 0.000 1.076 203 S HN 0.493 nan 8.310 nan 0.000 0.534 204 I N 1.585 122.134 120.570 -0.035 0.000 2.540 204 I HA 0.341 4.511 4.170 0.000 0.000 0.280 204 I C -0.632 175.547 176.117 0.103 0.000 1.083 204 I CA -0.276 61.023 61.300 -0.001 0.000 1.080 204 I CB 1.301 39.337 38.000 0.060 0.000 1.205 204 I HN 0.873 nan 8.210 nan 0.000 0.459 205 E N 4.131 124.288 120.200 -0.072 0.000 2.369 205 E HA 0.345 4.695 4.350 0.000 0.000 0.270 205 E C -0.743 175.740 176.600 -0.196 0.000 0.909 205 E CA -0.746 55.660 56.400 0.010 0.000 0.775 205 E CB 2.178 31.865 29.700 -0.022 0.000 1.270 205 E HN 0.473 nan 8.360 nan 0.000 0.445 206 D N 0.477 120.621 120.400 -0.428 0.000 2.354 206 D HA 0.014 4.654 4.640 0.000 0.000 0.209 206 D C -0.212 176.048 176.300 -0.067 0.000 1.015 206 D CA 0.226 53.852 54.000 -0.624 0.000 0.867 206 D CB 0.297 40.647 40.800 -0.749 0.000 0.933 206 D HN 0.289 nan 8.370 nan 0.000 0.520 207 T N 0.445 115.067 114.554 0.113 0.000 3.109 207 T HA 0.135 4.485 4.350 0.000 0.000 0.311 207 T C -0.915 173.945 174.700 0.267 0.000 1.011 207 T CA -0.779 61.388 62.100 0.112 0.000 1.026 207 T CB 2.352 71.241 68.868 0.035 0.000 1.047 207 T HN 0.055 nan 8.240 nan 0.000 0.448 208 E N 2.555 122.942 120.200 0.313 0.000 2.406 208 E HA -0.017 4.333 4.350 0.000 0.000 0.247 208 E C 0.571 177.283 176.600 0.188 0.000 1.160 208 E CA 0.716 57.362 56.400 0.411 0.000 0.950 208 E CB 0.320 30.121 29.700 0.169 0.000 0.993 208 E HN 0.697 nan 8.360 nan 0.000 0.472 209 E N 3.553 123.846 120.200 0.154 0.000 2.406 209 E HA 0.169 4.519 4.350 0.000 0.000 0.204 209 E C 0.238 176.850 176.600 0.019 0.000 0.820 209 E CA -0.361 56.078 56.400 0.065 0.000 1.136 209 E CB 0.356 30.081 29.700 0.040 0.000 1.129 209 E HN 0.525 nan 8.360 nan 0.000 0.530 210 I N 2.099 122.664 120.570 -0.010 0.000 2.752 210 I HA -0.044 4.126 4.170 0.000 0.000 0.287 210 I C -0.387 175.639 176.117 -0.152 0.000 1.188 210 I CA 0.125 61.338 61.300 -0.145 0.000 1.427 210 I CB 0.741 38.603 38.000 -0.231 0.000 1.365 210 I HN -0.166 nan 8.210 nan 0.000 0.585 211 V N 6.537 126.279 119.914 -0.287 0.000 2.823 211 V HA 0.335 4.455 4.120 0.000 0.000 0.312 211 V C -0.726 175.072 176.094 -0.493 0.000 1.072 211 V CA -0.659 61.517 62.300 -0.206 0.000 0.937 211 V CB 1.833 33.598 31.823 -0.096 0.000 1.013 211 V HN 0.337 nan 8.190 nan 0.000 0.430 212 F N 2.738 122.516 119.950 -0.286 0.000 2.318 212 F HA 0.457 4.984 4.527 0.000 0.000 0.356 212 F C 1.309 176.977 175.800 -0.220 0.000 1.109 212 F CA -0.579 57.203 58.000 -0.362 0.000 1.234 212 F CB 0.703 39.182 39.000 -0.867 0.000 1.545 212 F HN 0.422 nan 8.300 nan 0.000 0.534 213 K N 0.234 120.529 120.400 -0.175 0.000 2.400 213 K HA 0.066 4.386 4.320 0.000 0.000 0.194 213 K C 0.653 176.932 176.600 -0.535 0.000 1.033 213 K CA 0.633 56.705 56.287 -0.360 0.000 1.021 213 K CB 0.272 32.457 32.500 -0.524 0.000 0.808 213 K HN 0.600 nan 8.250 nan 0.000 0.505 214 H N -1.099 118.037 119.070 0.110 0.000 3.170 214 H HA 0.173 4.730 4.556 0.000 0.000 0.264 214 H C -0.143 175.184 175.328 -0.002 0.000 1.113 214 H CA -0.025 56.066 56.048 0.071 0.000 1.194 214 H CB 0.630 30.416 29.762 0.039 0.000 1.553 214 H HN 0.084 nan 8.280 nan 0.000 0.538 215 H N 0.099 119.273 119.070 0.173 0.000 2.569 215 H HA 0.335 4.891 4.556 0.000 0.000 0.357 215 H C 0.820 176.312 175.328 0.273 0.000 1.153 215 H CA -0.454 55.725 56.048 0.219 0.000 1.193 215 H CB 2.256 32.183 29.762 0.275 0.000 1.602 215 H HN -0.094 nan 8.280 nan 0.000 0.523 216 K N 0.654 121.245 120.400 0.318 0.000 2.329 216 K HA 0.061 4.381 4.320 0.000 0.000 0.198 216 K C 0.283 177.008 176.600 0.208 0.000 1.085 216 K CA 0.055 56.497 56.287 0.258 0.000 0.961 216 K CB 0.567 33.138 32.500 0.118 0.000 0.971 216 K HN 0.281 nan 8.250 nan 0.000 0.502 217 N N 1.415 120.239 118.700 0.207 0.000 2.602 217 N HA 0.039 4.779 4.740 0.000 0.000 0.238 217 N C -1.487 174.115 175.510 0.153 0.000 1.084 217 N CA -0.054 53.052 53.050 0.093 0.000 0.952 217 N CB -0.066 38.478 38.487 0.095 0.000 1.244 217 N HN 0.083 nan 8.380 nan 0.000 0.512 218 Y N -0.915 119.321 120.300 -0.108 0.000 2.689 218 Y HA 0.612 5.162 4.550 0.000 0.000 0.333 218 Y C -1.418 174.323 175.900 -0.266 0.000 1.208 218 Y CA -0.980 56.995 58.100 -0.207 0.000 1.055 218 Y CB 0.780 38.967 38.460 -0.454 0.000 1.304 218 Y HN 0.031 nan 8.280 nan 0.000 0.455 219 T N 2.062 116.532 114.554 -0.140 0.000 2.933 219 T HA 0.402 4.752 4.350 0.000 0.000 0.305 219 T C -1.407 173.305 174.700 0.020 0.000 1.092 219 T CA -0.963 61.046 62.100 -0.151 0.000 1.008 219 T CB 1.887 70.702 68.868 -0.088 0.000 1.102 219 T HN 0.651 nan 8.240 nan 0.000 0.469 220 Q N 2.006 121.832 119.800 0.043 0.000 2.282 220 Q HA 0.714 5.054 4.340 0.000 0.000 0.260 220 Q C -0.947 175.008 176.000 -0.075 0.000 0.964 220 Q CA -0.792 55.023 55.803 0.019 0.000 0.880 220 Q CB 2.016 30.870 28.738 0.194 0.000 1.286 220 Q HN 0.452 nan 8.270 nan 0.000 0.445 221 L N 2.713 123.768 121.223 -0.280 0.000 2.365 221 L HA 0.624 4.964 4.340 0.000 0.000 0.273 221 L C -1.113 175.524 176.870 -0.388 0.000 1.000 221 L CA -0.729 54.026 54.840 -0.142 0.000 0.819 221 L CB 1.064 43.114 42.059 -0.015 0.000 1.284 221 L HN 0.576 nan 8.230 nan 0.000 0.418 222 F N 2.142 122.160 119.950 0.113 0.000 2.556 222 F HA 0.551 5.078 4.527 0.000 0.000 0.314 222 F C 0.006 175.859 175.800 0.088 0.000 1.106 222 F CA -0.744 57.280 58.000 0.040 0.000 0.911 222 F CB 1.819 40.792 39.000 -0.043 0.000 1.190 222 F HN 0.221 nan 8.300 nan 0.000 0.448 223 F N -0.006 120.055 119.950 0.185 0.000 2.525 223 F HA 1.027 5.554 4.527 0.000 0.000 0.346 223 F C 0.111 175.978 175.800 0.113 0.000 1.072 223 F CA -2.084 55.988 58.000 0.119 0.000 1.033 223 F CB 1.123 40.168 39.000 0.075 0.000 1.324 223 F HN 0.743 nan 8.300 nan 0.000 0.491 224 G N -0.862 108.081 108.800 0.237 0.000 2.306 224 G HA2 0.545 4.505 3.960 0.000 0.000 0.340 224 G HA3 0.545 4.505 3.960 0.000 0.000 0.340 224 G C -0.433 174.532 174.900 0.108 0.000 1.630 224 G CA -0.116 45.054 45.100 0.117 0.000 0.937 224 G HN 2.304 nan 8.290 nan 0.000 0.693 225 G N 1.781 110.636 108.800 0.092 0.000 2.509 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 225 G C 1.120 176.067 174.900 0.078 0.000 1.152 225 G CA 0.840 45.982 45.100 0.070 0.000 0.951 225 G HN 1.506 nan 8.290 nan 0.000 0.559 226 N N 0.693 119.433 118.700 0.067 0.000 2.396 226 N HA 0.016 4.756 4.740 0.000 0.000 0.180 226 N C 1.022 176.578 175.510 0.077 0.000 1.028 226 N CA 0.942 54.030 53.050 0.062 0.000 0.893 226 N CB 0.115 38.632 38.487 0.048 0.000 0.967 226 N HN 0.447 nan 8.380 nan 0.000 0.440 227 I N 2.606 123.236 120.570 0.101 0.000 2.337 227 I HA 0.055 4.225 4.170 0.000 0.000 0.291 227 I C 0.811 177.032 176.117 0.174 0.000 1.046 227 I CA -0.049 61.326 61.300 0.125 0.000 1.324 227 I CB 0.349 38.436 38.000 0.144 0.000 1.409 227 I HN -0.038 nan 8.210 nan 0.000 0.494 228 T N 1.438 116.059 114.554 0.112 0.000 2.943 228 T HA 0.216 4.566 4.350 0.000 0.000 0.284 228 T C 1.240 175.891 174.700 -0.080 0.000 1.015 228 T CA -0.538 61.598 62.100 0.059 0.000 1.042 228 T CB 1.860 70.735 68.868 0.012 0.000 1.055 228 T HN 0.507 nan 8.240 nan 0.000 0.500 229 S N 1.055 116.472 115.700 -0.471 0.000 2.372 229 S HA -0.205 4.265 4.470 0.000 0.000 0.227 229 S C 2.394 176.807 174.600 -0.312 0.000 1.044 229 S CA 1.761 59.445 58.200 -0.860 0.000 1.050 229 S CB -1.225 61.267 63.200 -1.180 0.000 0.901 229 S HN 0.963 nan 8.310 nan 0.000 0.447 230 A N 1.292 124.003 122.820 -0.183 0.000 1.986 230 A HA -0.175 4.145 4.320 0.000 0.000 0.220 230 A C 1.928 179.493 177.584 -0.031 0.000 1.171 230 A CA 2.005 54.003 52.037 -0.065 0.000 0.640 230 A CB -0.859 18.133 19.000 -0.013 0.000 0.811 230 A HN 0.628 nan 8.150 nan 0.000 0.451 231 D N -0.493 119.894 120.400 -0.021 0.000 2.097 231 D HA -0.118 4.522 4.640 0.000 0.000 0.197 231 D C 2.079 178.388 176.300 0.016 0.000 0.984 231 D CA 1.565 55.574 54.000 0.014 0.000 0.826 231 D CB -0.461 40.364 40.800 0.042 0.000 0.973 231 D HN 0.461 nan 8.370 nan 0.000 0.460 232 C N 0.608 119.919 119.300 0.017 0.000 2.425 232 C HA -0.090 4.370 4.460 0.000 0.000 0.277 232 C C 2.692 177.684 174.990 0.003 0.000 1.280 232 C CA -0.025 59.013 59.018 0.034 0.000 1.744 232 C CB -0.935 26.854 27.740 0.081 0.000 1.989 232 C HN 0.302 nan 8.230 nan 0.000 0.491 233 L N 1.390 122.599 121.223 -0.024 0.000 2.093 233 L HA -0.069 4.271 4.340 0.000 0.000 0.208 233 L C 2.414 179.268 176.870 -0.025 0.000 1.085 233 L CA 1.836 56.662 54.840 -0.024 0.000 0.755 233 L CB -0.747 41.298 42.059 -0.022 0.000 0.904 233 L HN 0.268 nan 8.230 nan 0.000 0.435 234 K N -1.726 118.666 120.400 -0.014 0.000 2.217 234 K HA -0.109 4.211 4.320 0.000 0.000 0.202 234 K C 2.262 178.857 176.600 -0.008 0.000 1.051 234 K CA 1.066 57.346 56.287 -0.011 0.000 0.952 234 K CB 0.023 32.524 32.500 0.003 0.000 0.736 234 K HN 0.370 nan 8.250 nan 0.000 0.453 235 S N -0.003 115.697 115.700 0.000 0.000 2.377 235 S HA -0.136 4.334 4.470 0.000 0.000 0.223 235 S C 2.171 176.769 174.600 -0.003 0.000 1.030 235 S CA 1.048 59.251 58.200 0.006 0.000 0.970 235 S CB -0.520 62.691 63.200 0.018 0.000 0.830 235 S HN 0.588 nan 8.310 nan 0.000 0.473 236 C N 1.820 121.115 119.300 -0.009 0.000 2.385 236 C HA -0.062 4.398 4.460 0.000 0.000 0.275 236 C C 2.461 177.429 174.990 -0.036 0.000 1.207 236 C CA 1.161 60.168 59.018 -0.018 0.000 1.760 236 C CB -1.797 25.928 27.740 -0.024 0.000 2.051 236 C HN 0.686 nan 8.230 nan 0.000 0.467 237 L N 0.107 121.296 121.223 -0.056 0.000 2.353 237 L HA -0.021 4.319 4.340 0.000 0.000 0.220 237 L C 1.775 178.637 176.870 -0.013 0.000 1.133 237 L CA 0.878 55.677 54.840 -0.069 0.000 0.798 237 L CB -0.586 41.426 42.059 -0.078 0.000 0.922 237 L HN 0.413 nan 8.230 nan 0.000 0.445 241 P HA 0.280 nan 4.420 nan 0.000 0.274 241 P C -0.575 176.769 177.300 0.074 0.000 1.246 241 P CA -0.082 63.050 63.100 0.054 0.000 0.795 241 P CB 1.256 32.978 31.700 0.036 0.000 1.006 242 D N -0.395 120.052 120.400 0.079 0.000 2.431 242 D HA 0.079 4.719 4.640 0.000 0.000 0.235 242 D C 0.412 176.760 176.300 0.079 0.000 0.980 242 D CA 0.930 54.980 54.000 0.084 0.000 0.912 242 D CB 0.468 41.323 40.800 0.092 0.000 1.056 242 D HN 0.223 nan 8.370 nan 0.000 0.494 243 R N 0.542 121.084 120.500 0.070 0.000 2.621 243 R HA 0.555 4.895 4.340 0.000 0.000 0.292 243 R C -0.575 175.750 176.300 0.042 0.000 0.969 243 R CA -0.550 55.581 56.100 0.051 0.000 0.887 243 R CB 2.182 32.500 30.300 0.030 0.000 1.180 243 R HN -0.032 nan 8.270 nan 0.000 0.450 244 I N 4.010 124.601 120.570 0.036 0.000 2.389 244 I HA 0.443 4.613 4.170 0.000 0.000 0.288 244 I C 0.047 176.194 176.117 0.051 0.000 0.999 244 I CA -0.593 60.728 61.300 0.036 0.000 1.129 244 I CB 1.674 39.684 38.000 0.018 0.000 1.288 244 I HN 0.341 nan 8.210 nan 0.000 0.444 245 I N 7.112 127.703 120.570 0.034 0.000 2.359 245 I HA 0.225 4.395 4.170 0.000 0.000 0.284 245 I C -0.770 175.354 176.117 0.012 0.000 1.018 245 I CA -0.679 60.627 61.300 0.010 0.000 1.173 245 I CB 1.584 39.557 38.000 -0.046 0.000 1.326 245 I HN 0.326 nan 8.210 nan 0.000 0.462 246 L N 6.612 127.845 121.223 0.016 0.000 2.270 246 L HA 0.436 4.776 4.340 0.000 0.000 0.286 246 L C 1.334 178.179 176.870 -0.041 0.000 1.059 246 L CA 0.268 55.100 54.840 -0.014 0.000 0.839 246 L CB 0.817 42.842 42.059 -0.057 0.000 1.221 246 L HN 0.690 nan 8.230 nan 0.000 0.431 247 G N 3.730 112.529 108.800 -0.001 0.000 2.606 247 G HA2 -0.266 3.694 3.960 0.000 0.000 0.221 247 G HA3 -0.266 3.694 3.960 0.000 0.000 0.221 247 G C 0.452 175.341 174.900 -0.017 0.000 1.152 247 G CA 1.027 46.127 45.100 0.001 0.000 0.765 247 G HN 0.610 nan 8.290 nan 0.000 0.595 248 E N -1.538 118.658 120.200 -0.007 0.000 2.451 248 E HA 0.414 4.764 4.350 0.000 0.000 0.295 248 E C -1.258 175.308 176.600 -0.057 0.000 0.966 248 E CA -0.643 55.738 56.400 -0.031 0.000 0.808 248 E CB 0.874 30.604 29.700 0.050 0.000 1.242 248 E HN 0.062 nan 8.360 nan 0.000 0.412 249 L N 4.592 125.740 121.223 -0.125 0.000 2.312 249 L HA 0.536 4.876 4.340 0.000 0.000 0.281 249 L C 1.026 177.876 176.870 -0.034 0.000 1.070 249 L CA -0.144 54.615 54.840 -0.136 0.000 0.805 249 L CB 0.990 42.904 42.059 -0.240 0.000 1.174 249 L HN 0.680 nan 8.230 nan 0.000 0.434 250 R N 0.401 120.892 120.500 -0.015 0.000 2.663 250 R HA 0.156 4.497 4.340 0.000 0.000 0.199 250 R C 0.662 176.970 176.300 0.014 0.000 0.870 250 R CA 0.603 56.716 56.100 0.021 0.000 1.040 250 R CB 0.767 31.098 30.300 0.051 0.000 1.524 250 R HN 0.767 nan 8.270 nan 0.000 0.643 251 S N -0.832 114.874 115.700 0.010 0.000 4.020 251 S HA 0.219 4.689 4.470 0.000 0.000 0.201 251 S C 1.208 175.835 174.600 0.045 0.000 1.194 251 S CA -0.009 58.205 58.200 0.024 0.000 1.383 251 S CB 0.137 63.351 63.200 0.024 0.000 1.745 251 S HN -0.059 nan 8.310 nan 0.000 0.739 252 S N 2.626 118.355 115.700 0.049 0.000 2.353 252 S HA -0.138 4.332 4.470 0.000 0.000 0.222 252 S C 1.724 176.402 174.600 0.131 0.000 1.035 252 S CA 2.098 60.350 58.200 0.087 0.000 1.025 252 S CB -0.994 62.244 63.200 0.065 0.000 0.902 252 S HN 0.762 nan 8.310 nan 0.000 0.440 253 E N 2.628 122.866 120.200 0.065 0.000 2.197 253 E HA -0.250 4.100 4.350 0.000 0.000 0.205 253 E C 2.005 178.701 176.600 0.161 0.000 1.029 253 E CA 1.278 57.716 56.400 0.063 0.000 0.828 253 E CB -0.961 28.706 29.700 -0.055 0.000 0.737 253 E HN 0.552 nan 8.360 nan 0.000 0.464 254 A N 0.417 123.331 122.820 0.157 0.000 1.971 254 A HA -0.312 4.009 4.320 0.000 0.000 0.222 254 A C 2.190 180.045 177.584 0.452 0.000 1.182 254 A CA 1.987 54.181 52.037 0.262 0.000 0.649 254 A CB -1.006 18.096 19.000 0.170 0.000 0.818 254 A HN 0.454 nan 8.150 nan 0.000 0.458 255 Y N 0.987 121.445 120.300 0.264 0.000 2.163 255 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 255 Y C 2.074 178.138 175.900 0.273 0.000 1.136 255 Y CA 1.835 60.110 58.100 0.290 0.000 1.147 255 Y CB -0.307 38.266 38.460 0.188 0.000 0.987 255 Y HN 0.387 nan 8.280 nan 0.000 0.509 256 D N -0.336 120.146 120.400 0.137 0.000 2.104 256 D HA -0.242 4.398 4.640 0.000 0.000 0.194 256 D C 2.102 178.421 176.300 0.032 0.000 0.994 256 D CA 1.689 55.695 54.000 0.010 0.000 0.830 256 D CB -0.768 40.077 40.800 0.074 0.000 0.959 256 D HN 0.407 nan 8.370 nan 0.000 0.452 257 F N 1.254 121.208 119.950 0.006 0.000 2.120 257 F HA -0.310 4.218 4.527 0.000 0.000 0.300 257 F C 2.303 178.109 175.800 0.009 0.000 1.095 257 F CA 1.205 59.219 58.000 0.023 0.000 1.249 257 F CB -0.618 38.446 39.000 0.107 0.000 0.995 257 F HN -0.065 nan 8.300 nan 0.000 0.480 258 Y N 1.811 122.079 120.300 -0.053 0.000 2.081 258 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 258 Y C 2.393 178.033 175.900 -0.434 0.000 1.163 258 Y CA 2.286 60.153 58.100 -0.388 0.000 1.135 258 Y CB -1.243 36.995 38.460 -0.370 0.000 0.970 258 Y HN 0.129 nan 8.280 nan 0.000 0.498 259 N N -0.069 118.285 118.700 -0.576 0.000 2.166 259 N HA -0.168 4.572 4.740 0.000 0.000 0.186 259 N C 2.012 177.278 175.510 -0.407 0.000 1.019 259 N CA 1.746 54.431 53.050 -0.609 0.000 0.856 259 N CB -0.448 37.763 38.487 -0.460 0.000 0.993 259 N HN 0.327 nan 8.380 nan 0.000 0.426 260 V N 2.411 122.132 119.914 -0.321 0.000 2.287 260 V HA -0.203 3.917 4.120 0.000 0.000 0.248 260 V C 2.581 178.538 176.094 -0.228 0.000 1.053 260 V CA 1.137 63.292 62.300 -0.242 0.000 1.027 260 V CB -0.546 31.100 31.823 -0.295 0.000 0.646 260 V HN 0.281 nan 8.190 nan 0.000 0.447 261 L N -0.520 120.449 121.223 -0.424 0.000 2.021 261 L HA -0.301 4.039 4.340 0.000 0.000 0.215 261 L C 2.537 179.244 176.870 -0.271 0.000 1.074 261 L CA 2.384 56.997 54.840 -0.378 0.000 0.760 261 L CB -1.246 40.537 42.059 -0.459 0.000 0.889 261 L HN 0.480 nan 8.230 nan 0.000 0.433 262 C N -0.254 118.823 119.300 -0.372 0.000 2.448 262 C HA -0.061 4.399 4.460 0.000 0.000 0.280 262 C C 2.532 177.394 174.990 -0.214 0.000 1.398 262 C CA 0.853 59.676 59.018 -0.326 0.000 1.774 262 C CB -0.821 26.623 27.740 -0.495 0.000 1.888 262 C HN 0.648 nan 8.230 nan 0.000 0.519 263 S N 0.417 116.025 115.700 -0.153 0.000 2.840 263 S HA 0.326 4.796 4.470 0.000 0.000 0.235 263 S C 1.034 175.483 174.600 -0.253 0.000 0.968 263 S CA 0.477 58.612 58.200 -0.109 0.000 1.026 263 S CB -0.883 62.358 63.200 0.070 0.000 0.788 263 S HN 0.912 nan 8.310 nan 0.000 0.487 264 G N 1.435 110.114 108.800 -0.200 0.000 2.247 264 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 264 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 264 G C -0.397 174.282 174.900 -0.369 0.000 0.852 264 G CA 0.092 45.058 45.100 -0.224 0.000 1.281 264 G HN 0.756 nan 8.290 nan 0.000 0.378 265 H N -0.439 118.576 119.070 -0.090 0.000 2.569 265 H HA 0.501 5.057 4.556 0.000 0.000 0.357 265 H C 1.172 176.472 175.328 -0.047 0.000 1.153 265 H CA -0.328 55.681 56.048 -0.066 0.000 1.193 265 H CB 1.668 31.385 29.762 -0.075 0.000 1.602 265 H HN 0.230 nan 8.280 nan 0.000 0.523 266 K N 1.591 122.037 120.400 0.078 0.000 2.031 266 K HA -0.152 4.169 4.320 0.000 0.000 0.228 266 K C 0.269 176.898 176.600 0.050 0.000 1.050 266 K CA 2.078 58.397 56.287 0.053 0.000 0.980 266 K CB -0.496 32.043 32.500 0.066 0.000 0.738 266 K HN 0.844 nan 8.250 nan 0.000 0.451 267 G N -3.020 105.817 108.800 0.061 0.000 2.556 267 G HA2 0.463 4.423 3.960 0.000 0.000 0.294 267 G HA3 0.463 4.423 3.960 0.000 0.000 0.294 267 G C -1.486 173.446 174.900 0.054 0.000 1.516 267 G CA -0.339 44.791 45.100 0.050 0.000 0.824 267 G HN 0.158 nan 8.290 nan 0.000 0.535 268 T N 0.289 114.881 114.554 0.064 0.000 2.900 268 T HA 0.718 5.068 4.350 0.000 0.000 0.295 268 T C -0.816 173.964 174.700 0.132 0.000 1.044 268 T CA -0.449 61.712 62.100 0.102 0.000 0.995 268 T CB 1.863 70.807 68.868 0.128 0.000 1.072 268 T HN 0.435 nan 8.240 nan 0.000 0.473 269 L N 1.590 122.883 121.223 0.117 0.000 2.362 269 L HA 0.883 5.223 4.340 0.000 0.000 0.271 269 L C 0.054 176.960 176.870 0.060 0.000 1.002 269 L CA -0.192 54.693 54.840 0.074 0.000 0.818 269 L CB 2.443 44.507 42.059 0.009 0.000 1.298 269 L HN 0.805 nan 8.230 nan 0.000 0.420 270 T N 0.011 114.572 114.554 0.012 0.000 2.733 270 T HA 0.640 4.991 4.350 0.000 0.000 0.312 270 T C -1.243 173.394 174.700 -0.105 0.000 1.590 270 T CA 0.059 62.110 62.100 -0.082 0.000 1.005 270 T CB 1.445 70.171 68.868 -0.237 0.000 1.528 270 T HN 0.795 nan 8.240 nan 0.000 0.496 271 T N 0.683 115.152 114.554 -0.143 0.000 2.887 271 T HA 0.891 5.241 4.350 0.000 0.000 0.292 271 T C -0.706 173.880 174.700 -0.190 0.000 1.087 271 T CA -0.487 61.518 62.100 -0.158 0.000 1.009 271 T CB 1.507 70.283 68.868 -0.152 0.000 1.203 271 T HN 1.437 nan 8.240 nan 0.000 0.518 272 L N -1.280 119.806 121.223 -0.228 0.000 3.020 272 L HA 0.664 5.004 4.340 0.000 0.000 0.273 272 L C -2.026 174.681 176.870 -0.271 0.000 1.018 272 L CA -1.384 53.341 54.840 -0.192 0.000 0.950 272 L CB 1.256 43.230 42.059 -0.142 0.000 1.510 272 L HN 0.823 nan 8.230 nan 0.000 0.404 273 H N 1.243 120.276 119.070 -0.062 0.000 2.594 273 H HA 0.880 5.436 4.556 0.000 0.000 0.304 273 H C -0.073 175.233 175.328 -0.036 0.000 1.068 273 H CA 0.595 56.618 56.048 -0.042 0.000 1.308 273 H CB 1.467 31.217 29.762 -0.019 0.000 1.409 273 H HN 0.934 nan 8.280 nan 0.000 0.460 274 A N 1.747 124.599 122.820 0.054 0.000 2.609 274 A HA 0.611 4.931 4.320 0.000 0.000 0.291 274 A C 0.864 178.524 177.584 0.126 0.000 1.096 274 A CA -0.271 51.794 52.037 0.048 0.000 0.684 274 A CB 0.926 19.913 19.000 -0.022 0.000 1.282 274 A HN 0.749 nan 8.150 nan 0.000 0.412 275 G N -0.310 108.524 108.800 0.056 0.000 3.277 275 G HA2 0.506 4.466 3.960 0.000 0.000 0.243 275 G HA3 0.506 4.466 3.960 0.000 0.000 0.243 275 G C 0.230 174.851 174.900 -0.465 0.000 1.107 275 G CA 0.949 46.059 45.100 0.016 0.000 0.771 275 G HN 2.000 nan 8.290 nan 0.000 0.544 276 S N -2.310 113.192 115.700 -0.331 0.000 2.633 276 S HA 0.360 4.830 4.470 0.000 0.000 0.271 276 S C 0.742 175.218 174.600 -0.206 0.000 1.112 276 S CA 0.545 58.511 58.200 -0.390 0.000 0.828 276 S CB 0.765 63.801 63.200 -0.272 0.000 1.086 276 S HN 0.310 nan 8.310 nan 0.000 0.461 277 S N 0.620 116.204 115.700 -0.193 0.000 2.359 277 S HA -0.226 4.244 4.470 0.000 0.000 0.223 277 S C 1.645 176.100 174.600 -0.242 0.000 1.039 277 S CA 2.479 60.511 58.200 -0.280 0.000 1.042 277 S CB -0.893 62.147 63.200 -0.267 0.000 0.915 277 S HN 0.819 nan 8.310 nan 0.000 0.439 278 E N 1.032 121.184 120.200 -0.080 0.000 2.058 278 E HA -0.135 4.215 4.350 0.000 0.000 0.194 278 E C 2.049 178.661 176.600 0.021 0.000 0.997 278 E CA 1.898 58.326 56.400 0.046 0.000 0.801 278 E CB -0.502 29.213 29.700 0.026 0.000 0.746 278 E HN 0.739 nan 8.360 nan 0.000 0.450 279 E N -0.508 119.663 120.200 -0.049 0.000 2.153 279 E HA -0.172 4.178 4.350 0.000 0.000 0.194 279 E C 1.943 178.498 176.600 -0.074 0.000 0.988 279 E CA 0.768 57.144 56.400 -0.040 0.000 0.811 279 E CB -0.172 29.499 29.700 -0.048 0.000 0.746 279 E HN 0.365 nan 8.360 nan 0.000 0.466 280 A N 0.815 123.537 122.820 -0.163 0.000 1.883 280 A HA -0.193 4.127 4.320 0.000 0.000 0.217 280 A C 1.912 179.325 177.584 -0.284 0.000 1.186 280 A CA 1.231 53.113 52.037 -0.259 0.000 0.624 280 A CB -0.890 17.867 19.000 -0.406 0.000 0.822 280 A HN 0.210 nan 8.150 nan 0.000 0.444 281 F N -0.010 119.821 119.950 -0.198 0.000 2.046 281 F HA -0.189 4.338 4.527 0.001 0.000 0.297 281 F C 2.300 177.935 175.800 -0.275 0.000 1.123 281 F CA 1.500 59.350 58.000 -0.250 0.000 1.199 281 F CB -0.373 38.518 39.000 -0.182 0.000 0.972 281 F HN 0.126 nan 8.300 nan 0.000 0.474 282 I N -0.238 120.366 120.570 0.057 0.000 2.118 282 I HA -0.369 3.802 4.170 0.000 0.000 0.241 282 I C 2.555 178.672 176.117 -0.000 0.000 1.070 282 I CA 1.399 62.729 61.300 0.050 0.000 1.327 282 I CB -0.455 37.608 38.000 0.106 0.000 1.034 282 I HN 0.050 nan 8.210 nan 0.000 0.405 283 R N 1.223 121.699 120.500 -0.039 0.000 2.091 283 R HA -0.147 4.194 4.340 0.000 0.000 0.238 283 R C 2.130 178.343 176.300 -0.144 0.000 1.136 283 R CA 1.638 57.702 56.100 -0.059 0.000 0.959 283 R CB -0.652 29.609 30.300 -0.065 0.000 0.856 283 R HN 0.336 nan 8.270 nan 0.000 0.437 284 L N -0.710 120.333 121.223 -0.300 0.000 2.056 284 L HA -0.090 4.250 4.340 0.000 0.000 0.207 284 L C 2.436 178.974 176.870 -0.554 0.000 1.078 284 L CA 1.294 55.813 54.840 -0.536 0.000 0.749 284 L CB -0.616 40.842 42.059 -1.002 0.000 0.901 284 L HN 0.317 nan 8.230 nan 0.000 0.433 285 A N -0.274 122.241 122.820 -0.508 0.000 1.902 285 A HA -0.126 4.194 4.320 0.000 0.000 0.217 285 A C 1.313 178.859 177.584 -0.064 0.000 1.181 285 A CA 1.014 52.825 52.037 -0.377 0.000 0.623 285 A CB -0.549 18.011 19.000 -0.733 0.000 0.818 285 A HN 0.376 nan 8.150 nan 0.000 0.443 289 S N 2.207 117.974 115.700 0.112 0.000 2.383 289 S HA -0.106 4.364 4.470 0.000 0.000 0.229 289 S C 1.961 176.575 174.600 0.022 0.000 1.030 289 S CA 1.884 60.127 58.200 0.071 0.000 1.002 289 S CB -0.389 62.894 63.200 0.137 0.000 0.829 289 S HN 0.858 nan 8.310 nan 0.000 0.467 290 S N 1.816 117.540 115.700 0.040 0.000 2.465 290 S HA -0.094 4.376 4.470 0.000 0.000 0.241 290 S C 0.703 175.302 174.600 -0.003 0.000 1.000 290 S CA 0.456 58.669 58.200 0.021 0.000 0.964 290 S CB -0.620 62.599 63.200 0.032 0.000 0.763 290 S HN 0.534 nan 8.310 nan 0.000 0.512 291 N N 1.393 120.077 118.700 -0.026 0.000 2.524 291 N HA 0.116 4.856 4.740 0.000 0.000 0.283 291 N C 1.299 176.721 175.510 -0.147 0.000 1.142 291 N CA 0.633 53.643 53.050 -0.067 0.000 0.984 291 N CB 1.777 40.232 38.487 -0.053 0.000 1.155 291 N HN 0.348 nan 8.380 nan 0.000 0.467 292 S N 3.295 118.935 115.700 -0.100 0.000 2.359 292 S HA -0.209 4.261 4.470 0.000 0.000 0.222 292 S C 1.906 176.407 174.600 -0.165 0.000 1.038 292 S CA 1.310 59.453 58.200 -0.095 0.000 1.051 292 S CB -0.907 62.267 63.200 -0.043 0.000 0.944 292 S HN 0.701 nan 8.310 nan 0.000 0.433 293 A N 1.267 123.963 122.820 -0.207 0.000 2.285 293 A HA 0.365 4.685 4.320 0.000 0.000 0.214 293 A C 1.854 179.164 177.584 -0.457 0.000 1.188 293 A CA 1.275 53.173 52.037 -0.233 0.000 0.707 293 A CB -1.065 17.903 19.000 -0.053 0.000 0.771 293 A HN 1.025 nan 8.150 nan 0.000 0.488 294 A N -1.697 120.799 122.820 -0.541 0.000 2.500 294 A HA 0.494 4.814 4.320 0.000 0.000 0.267 294 A C 1.902 179.403 177.584 -0.139 0.000 1.290 294 A CA 0.841 52.628 52.037 -0.416 0.000 0.928 294 A CB -0.583 18.142 19.000 -0.459 0.000 1.066 294 A HN 0.610 nan 8.150 nan 0.000 0.516 295 R N -0.461 119.976 120.500 -0.104 0.000 2.148 295 R HA -0.118 4.222 4.340 0.000 0.000 0.227 295 R C 1.529 177.825 176.300 -0.006 0.000 1.103 295 R CA 2.021 58.096 56.100 -0.041 0.000 0.983 295 R CB -1.773 28.506 30.300 -0.034 0.000 0.874 295 R HN 0.860 nan 8.270 nan 0.000 0.451 296 N N -0.422 118.281 118.700 0.005 0.000 2.236 296 N HA 0.483 5.223 4.740 0.000 0.000 0.196 296 N C 0.649 176.188 175.510 0.048 0.000 1.114 296 N CA 0.492 53.559 53.050 0.027 0.000 0.859 296 N CB 0.036 38.541 38.487 0.031 0.000 0.982 296 N HN 0.832 nan 8.380 nan 0.000 0.493 297 I N 0.825 121.429 120.570 0.057 0.000 2.325 297 I HA 0.781 4.951 4.170 0.000 0.000 0.291 297 I C 0.874 177.042 176.117 0.085 0.000 1.019 297 I CA -1.070 60.282 61.300 0.086 0.000 1.302 297 I CB -0.527 37.550 38.000 0.129 0.000 1.401 297 I HN 0.719 nan 8.210 nan 0.000 0.485 298 K N 3.730 124.181 120.400 0.084 0.000 2.230 298 K HA 0.445 4.766 4.320 0.000 0.000 0.253 298 K C 0.628 177.313 176.600 0.140 0.000 1.008 298 K CA 0.447 56.798 56.287 0.107 0.000 0.910 298 K CB -0.016 32.537 32.500 0.087 0.000 0.994 298 K HN 1.092 nan 8.250 nan 0.000 0.495 299 F N 1.549 121.509 119.950 0.017 0.000 2.039 299 F HA -0.039 4.488 4.527 -0.000 0.000 0.294 299 F C 3.005 178.815 175.800 0.017 0.000 1.130 299 F CA 3.011 61.020 58.000 0.015 0.000 1.189 299 F CB -0.547 38.456 39.000 0.005 0.000 0.983 299 F HN 0.794 nan 8.300 nan 0.000 0.471 300 E N 0.253 120.534 120.200 0.135 0.000 2.273 300 E HA -0.233 4.118 4.350 0.000 0.000 0.198 300 E C 2.162 178.735 176.600 -0.045 0.000 1.002 300 E CA 1.815 58.227 56.400 0.020 0.000 0.828 300 E CB -1.731 28.011 29.700 0.070 0.000 0.747 300 E HN 0.694 nan 8.360 nan 0.000 0.491 301 S N 0.435 116.126 115.700 -0.016 0.000 2.343 301 S HA 0.053 4.523 4.470 0.000 0.000 0.219 301 S C 2.284 176.845 174.600 -0.065 0.000 1.033 301 S CA 1.506 59.700 58.200 -0.010 0.000 1.014 301 S CB -0.347 62.874 63.200 0.034 0.000 0.915 301 S HN 0.441 nan 8.310 nan 0.000 0.435 302 L N 0.816 121.969 121.223 -0.117 0.000 1.955 302 L HA -0.156 4.184 4.340 0.000 0.000 0.213 302 L C 2.552 179.390 176.870 -0.054 0.000 1.072 302 L CA 1.372 56.116 54.840 -0.161 0.000 0.755 302 L CB -0.664 41.307 42.059 -0.147 0.000 0.888 302 L HN 0.435 nan 8.230 nan 0.000 0.432 303 I N -0.370 120.063 120.570 -0.229 0.000 2.113 303 I HA -0.337 3.833 4.170 0.000 0.000 0.242 303 I C 2.695 178.759 176.117 -0.089 0.000 1.064 303 I CA 1.409 62.607 61.300 -0.169 0.000 1.320 303 I CB -0.524 37.292 38.000 -0.307 0.000 1.028 303 I HN 0.377 nan 8.210 nan 0.000 0.406 304 E N 0.862 120.993 120.200 -0.115 0.000 2.118 304 E HA -0.185 4.165 4.350 0.000 0.000 0.195 304 E C 2.232 178.804 176.600 -0.046 0.000 0.992 304 E CA 1.439 57.780 56.400 -0.098 0.000 0.804 304 E CB -0.640 29.023 29.700 -0.062 0.000 0.741 304 E HN 0.631 nan 8.360 nan 0.000 0.458 305 G N 0.137 108.919 108.800 -0.030 0.000 2.422 305 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 305 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 305 G C 1.422 176.321 174.900 -0.002 0.000 1.146 305 G CA 0.505 45.602 45.100 -0.004 0.000 0.769 305 G HN 0.170 nan 8.290 nan 0.000 0.547 306 F N 0.946 120.887 119.950 -0.015 0.000 2.128 306 F HA 0.140 4.667 4.527 0.000 0.000 0.295 306 F C 2.671 178.579 175.800 0.181 0.000 1.100 306 F CA 1.239 59.336 58.000 0.162 0.000 1.260 306 F CB -0.141 39.027 39.000 0.279 0.000 1.009 306 F HN -0.031 nan 8.300 nan 0.000 0.476 307 K N -0.162 120.218 120.400 -0.033 0.000 2.286 307 K HA -0.220 4.100 4.320 0.000 0.000 0.203 307 K C 1.222 177.810 176.600 -0.019 0.000 1.045 307 K CA 1.458 57.459 56.287 -0.477 0.000 0.935 307 K CB -0.255 31.844 32.500 -0.667 0.000 0.737 307 K HN 0.285 nan 8.250 nan 0.000 0.460 308 D N -0.040 120.384 120.400 0.041 0.000 2.327 308 D HA 0.051 4.691 4.640 0.000 0.000 0.205 308 D C 1.573 177.919 176.300 0.076 0.000 0.989 308 D CA 0.598 54.629 54.000 0.051 0.000 0.873 308 D CB 0.489 41.301 40.800 0.021 0.000 0.955 308 D HN 0.150 nan 8.370 nan 0.000 0.515 309 L N 0.106 121.398 121.223 0.114 0.000 2.537 309 L HA 0.165 4.506 4.340 0.000 0.000 0.224 309 L C 0.546 177.498 176.870 0.136 0.000 1.065 309 L CA -0.050 54.836 54.840 0.077 0.000 0.860 309 L CB 0.726 42.784 42.059 -0.001 0.000 1.086 309 L HN -0.155 nan 8.230 nan 0.000 0.482 310 I N 1.434 122.171 120.570 0.279 0.000 2.471 310 I HA 0.068 4.238 4.170 0.000 0.000 0.286 310 I C 0.189 176.467 176.117 0.268 0.000 1.079 310 I CA 0.198 61.677 61.300 0.299 0.000 1.398 310 I CB 0.171 38.408 38.000 0.395 0.000 1.403 310 I HN 0.069 nan 8.210 nan 0.000 0.530 314 V N 4.941 124.718 119.914 -0.227 0.000 2.370 314 V HA 0.388 4.508 4.120 0.000 0.000 0.283 314 V C -0.113 175.894 176.094 -0.145 0.000 1.023 314 V CA -0.454 61.705 62.300 -0.236 0.000 0.857 314 V CB 1.416 33.112 31.823 -0.212 0.000 0.985 314 V HN 0.636 nan 8.190 nan 0.000 0.443 315 H N 5.879 124.834 119.070 -0.192 0.000 2.459 315 H HA 0.604 5.160 4.556 0.000 0.000 0.332 315 H C -1.212 173.987 175.328 -0.216 0.000 1.094 315 H CA -0.697 55.240 56.048 -0.184 0.000 1.224 315 H CB 1.666 31.338 29.762 -0.150 0.000 1.449 315 H HN 0.560 nan 8.280 nan 0.000 0.484 316 I N 5.025 125.138 120.570 -0.763 0.000 2.404 316 I HA 0.095 4.265 4.170 0.000 0.000 0.293 316 I C 0.288 176.073 176.117 -0.553 0.000 0.992 316 I CA -0.958 60.043 61.300 -0.498 0.000 1.149 316 I CB 1.452 39.276 38.000 -0.293 0.000 1.315 316 I HN 0.648 nan 8.210 nan 0.000 0.446 317 N N 4.003 122.549 118.700 -0.257 0.000 2.327 317 N HA 0.050 4.790 4.740 0.000 0.000 0.257 317 N C 0.712 176.065 175.510 -0.263 0.000 1.281 317 N CA -0.108 52.820 53.050 -0.204 0.000 0.942 317 N CB 0.223 38.698 38.487 -0.020 0.000 1.199 317 N HN 0.432 nan 8.380 nan 0.000 0.532 318 H N -1.344 117.634 119.070 -0.153 0.000 2.568 318 H HA -0.058 4.498 4.556 0.000 0.000 0.281 318 H C 0.042 175.154 175.328 -0.360 0.000 1.028 318 H CA 0.889 56.779 56.048 -0.262 0.000 1.199 318 H CB -0.232 29.334 29.762 -0.328 0.000 1.352 318 H HN 0.530 nan 8.280 nan 0.000 0.605 319 H N 0.412 119.535 119.070 0.089 0.000 2.469 319 H HA 0.133 4.689 4.556 0.000 0.000 0.286 319 H C 0.314 175.680 175.328 0.063 0.000 1.106 319 H CA -0.296 55.796 56.048 0.075 0.000 1.055 319 H CB 0.324 30.122 29.762 0.059 0.000 1.618 319 H HN 0.189 nan 8.280 nan 0.000 0.559 320 K N 1.091 121.564 120.400 0.121 0.000 3.156 320 K HA -0.261 4.059 4.320 0.000 0.000 0.266 320 K C 0.076 176.805 176.600 0.216 0.000 0.966 320 K CA 0.561 56.943 56.287 0.158 0.000 0.719 320 K CB -1.004 31.605 32.500 0.181 0.000 1.333 320 K HN 0.498 nan 8.250 nan 0.000 0.468 321 Q N 0.119 119.954 119.800 0.058 0.000 2.315 321 Q HA 0.286 4.626 4.340 0.000 0.000 0.273 321 Q C -1.113 174.647 176.000 -0.401 0.000 1.053 321 Q CA -0.832 54.893 55.803 -0.130 0.000 0.817 321 Q CB 2.143 30.870 28.738 -0.019 0.000 1.326 321 Q HN 0.401 nan 8.270 nan 0.000 0.423 322 C N 3.661 122.413 119.300 -0.912 0.000 2.629 322 C HA 0.206 4.666 4.460 0.000 0.000 0.410 322 C C 0.759 175.568 174.990 -0.302 0.000 1.339 322 C CA 0.255 58.840 59.018 -0.721 0.000 1.810 322 C CB -0.500 26.644 27.740 -0.994 0.000 2.549 322 C HN 0.938 nan 8.230 nan 0.000 0.589 323 D N 2.511 122.842 120.400 -0.115 0.000 2.469 323 D HA 0.165 4.805 4.640 0.000 0.000 0.215 323 D C -0.016 176.298 176.300 0.023 0.000 1.154 323 D CA 0.208 54.197 54.000 -0.018 0.000 0.832 323 D CB -0.038 40.782 40.800 0.032 0.000 1.008 323 D HN 0.799 nan 8.370 nan 0.000 0.506 324 E N -0.557 119.670 120.200 0.044 0.000 2.388 324 E HA 0.381 4.731 4.350 0.000 0.000 0.289 324 E C -2.093 174.598 176.600 0.152 0.000 0.944 324 E CA -0.767 55.690 56.400 0.095 0.000 0.792 324 E CB 1.199 30.930 29.700 0.053 0.000 1.239 324 E HN -0.024 nan 8.360 nan 0.000 0.412 325 F N 5.780 125.773 119.950 0.071 0.000 2.646 325 F HA 0.377 4.904 4.527 0.000 0.000 0.364 325 F C -1.760 174.129 175.800 0.149 0.000 1.137 325 F CA -0.622 57.439 58.000 0.102 0.000 1.085 325 F CB 0.819 39.874 39.000 0.092 0.000 1.331 325 F HN 0.552 nan 8.300 nan 0.000 0.472 326 Y N 6.777 127.081 120.300 0.006 0.000 2.308 326 Y HA 0.719 5.269 4.550 0.000 0.000 0.329 326 Y C -1.068 174.886 175.900 0.089 0.000 1.111 326 Y CA -0.739 57.412 58.100 0.085 0.000 1.179 326 Y CB 0.795 39.280 38.460 0.042 0.000 1.201 326 Y HN 0.378 nan 8.280 nan 0.000 0.483 327 I N 6.716 126.861 120.570 -0.709 0.000 2.533 327 I HA 0.251 4.421 4.170 0.000 0.000 0.290 327 I C -0.681 174.863 176.117 -0.956 0.000 1.056 327 I CA -1.286 59.642 61.300 -0.620 0.000 1.057 327 I CB 1.990 39.891 38.000 -0.166 0.000 1.240 327 I HN 0.592 nan 8.210 nan 0.000 0.423 328 K N 4.858 124.834 120.400 -0.706 0.000 2.448 328 K HA 0.105 4.425 4.320 0.000 0.000 0.278 328 K C -0.814 175.393 176.600 -0.654 0.000 1.009 328 K CA 0.466 56.484 56.287 -0.449 0.000 0.995 328 K CB 0.291 32.725 32.500 -0.110 0.000 0.917 328 K HN 0.636 nan 8.250 nan 0.000 0.481 329 H N 3.685 122.752 119.070 -0.005 0.000 2.600 329 H HA 0.222 4.779 4.556 0.000 0.000 0.224 329 H C -0.981 174.363 175.328 0.026 0.000 1.413 329 H CA -0.652 55.400 56.048 0.006 0.000 1.401 329 H CB 0.451 30.211 29.762 -0.002 0.000 1.772 329 H HN 0.688 nan 8.280 nan 0.000 0.528 330 R N 0.000 120.551 120.500 0.085 0.000 2.786 330 R HA 0.000 4.340 4.340 0.000 0.000 0.208 330 R CA 0.000 56.136 56.100 0.060 0.000 0.921 330 R CB 0.000 30.329 30.300 0.049 0.000 0.687 330 R HN 0.000 nan 8.270 nan 0.000 0.535