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 2yzs_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRVYYINSHG TLSRHENTLR FENAEVKKDI PVEDVEEIFV FAELSLNTKL DATA SEQUENCE LNFLASKGIP LHFFNYYGYY TGTFYPRESS VSGHLLIKQV EHYLDAQKRL DATA SEQUENCE YLAKSFVIGS ILNLEYVYKI SADTYLNKVK ETNSIPELXS VEAEFRKLCY DATA SEQUENCE KKLEEVTGWE LEXXXXXPPQ NPLNALISFG NSLTYAKVLG EIYKTQLNPT DATA SEQUENCE VSYLHEPSXX RFSLSLDVAE VFKPIFVDNL IIRLIQENKI DKTHFSTELN DATA SEQUENCE XTFLNEIGRK VFLKAFNELL ETTIFYPKLN RKVSHRTLIK LELYKLIKHL DATA SEQUENCE LEEEVYLPLN YGGLK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.944 174.900 0.073 0.000 0.946 2 G CA 0.000 45.148 45.100 0.079 0.000 0.502 3 R N 0.199 120.736 120.500 0.061 0.000 2.115 3 R HA 0.025 4.364 4.340 -0.002 0.000 0.226 3 R C 1.209 177.543 176.300 0.058 0.000 1.100 3 R CA 0.494 56.621 56.100 0.045 0.000 0.980 3 R CB -0.128 30.192 30.300 0.033 0.000 0.875 3 R HN 0.399 nan 8.270 nan 0.000 0.445 4 V N 2.124 122.083 119.914 0.074 0.000 2.530 4 V HA 0.030 4.149 4.120 -0.002 0.000 0.282 4 V C -0.379 175.704 176.094 -0.017 0.000 1.048 4 V CA -0.573 61.734 62.300 0.012 0.000 0.997 4 V CB 0.770 32.580 31.823 -0.021 0.000 0.987 4 V HN 0.077 nan 8.190 nan 0.000 0.477 5 Y N 5.881 126.045 120.300 -0.226 0.000 2.352 5 Y HA 0.620 5.169 4.550 -0.003 0.000 0.339 5 Y C -1.104 174.653 175.900 -0.240 0.000 0.992 5 Y CA -1.997 56.020 58.100 -0.138 0.000 1.100 5 Y CB 1.294 39.728 38.460 -0.044 0.000 1.192 5 Y HN 0.574 nan 8.280 nan 0.000 0.458 6 Y N 6.364 126.630 120.300 -0.058 0.000 2.341 6 Y HA 0.545 5.093 4.550 -0.003 0.000 0.338 6 Y C -0.481 175.204 175.900 -0.358 0.000 0.965 6 Y CA -0.936 57.127 58.100 -0.062 0.000 1.108 6 Y CB 1.443 39.959 38.460 0.093 0.000 1.180 6 Y HN 0.412 nan 8.280 nan 0.000 0.458 7 I N 3.903 124.361 120.570 -0.186 0.000 2.328 7 I HA 0.261 4.429 4.170 -0.002 0.000 0.287 7 I C 0.126 176.264 176.117 0.036 0.000 1.012 7 I CA -0.263 60.864 61.300 -0.289 0.000 1.195 7 I CB 0.869 38.647 38.000 -0.370 0.000 1.350 7 I HN 0.733 nan 8.210 nan 0.000 0.464 8 N N 3.372 122.051 118.700 -0.035 0.000 2.203 8 N HA 0.145 4.883 4.740 -0.002 0.000 0.207 8 N C -0.269 175.184 175.510 -0.096 0.000 1.130 8 N CA 0.052 53.102 53.050 0.000 0.000 0.861 8 N CB 0.999 39.454 38.487 -0.054 0.000 1.005 8 N HN 0.413 nan 8.380 nan 0.000 0.507 9 S N 0.222 115.849 115.700 -0.121 0.000 2.532 9 S HA 0.340 4.809 4.470 -0.002 0.000 0.301 9 S C -0.472 174.203 174.600 0.124 0.000 1.083 9 S CA -0.662 57.507 58.200 -0.053 0.000 1.025 9 S CB 1.633 64.885 63.200 0.087 0.000 1.056 9 S HN 0.165 nan 8.310 nan 0.000 0.494 10 H N 1.132 120.379 119.070 0.295 0.000 2.764 10 H HA 0.545 5.099 4.556 -0.002 0.000 0.341 10 H C 0.755 176.261 175.328 0.297 0.000 1.072 10 H CA 0.472 56.679 56.048 0.265 0.000 1.444 10 H CB 0.617 30.476 29.762 0.162 0.000 1.458 10 H HN 0.906 nan 8.280 nan 0.000 0.572 11 G N 1.151 110.131 108.800 0.300 0.000 2.335 11 G HA2 0.183 4.142 3.960 -0.002 0.000 0.291 11 G HA3 0.183 4.142 3.960 -0.002 0.000 0.291 11 G C -1.322 173.521 174.900 -0.096 0.000 1.261 11 G CA -0.710 44.343 45.100 -0.078 0.000 0.871 11 G HN 0.513 nan 8.290 nan 0.000 0.491 12 T N 0.576 114.941 114.554 -0.315 0.000 2.824 12 T HA 0.592 4.940 4.350 -0.002 0.000 0.282 12 T C -1.075 173.562 174.700 -0.105 0.000 0.993 12 T CA -0.251 61.767 62.100 -0.136 0.000 0.967 12 T CB 1.686 70.479 68.868 -0.124 0.000 0.960 12 T HN 0.661 nan 8.240 nan 0.000 0.441 13 L N 3.960 125.225 121.223 0.070 0.000 2.313 13 L HA 0.804 5.143 4.340 -0.002 0.000 0.283 13 L C -0.171 176.757 176.870 0.097 0.000 1.013 13 L CA 0.121 55.061 54.840 0.166 0.000 0.816 13 L CB 1.196 43.406 42.059 0.252 0.000 1.236 13 L HN 0.831 nan 8.230 nan 0.000 0.419 14 S N 4.051 119.807 115.700 0.094 0.000 2.638 14 S HA 0.640 5.109 4.470 -0.002 0.000 0.274 14 S C -0.848 173.788 174.600 0.059 0.000 1.157 14 S CA -1.053 57.181 58.200 0.056 0.000 0.826 14 S CB 1.393 64.604 63.200 0.018 0.000 1.139 14 S HN 0.794 nan 8.310 nan 0.000 0.474 15 R N 0.644 121.130 120.500 -0.023 0.000 2.297 15 R HA 0.472 4.810 4.340 -0.002 0.000 0.308 15 R C -1.438 174.784 176.300 -0.130 0.000 1.029 15 R CA -0.208 55.767 56.100 -0.208 0.000 0.929 15 R CB 0.326 30.320 30.300 -0.510 0.000 1.046 15 R HN 0.906 nan 8.270 nan 0.000 0.461 16 H N 2.874 121.814 119.070 -0.217 0.000 2.924 16 H HA 0.141 4.696 4.556 -0.003 0.000 0.333 16 H C -1.135 174.108 175.328 -0.142 0.000 0.979 16 H CA -0.241 55.721 56.048 -0.142 0.000 1.326 16 H CB 0.814 30.535 29.762 -0.068 0.000 1.600 16 H HN 0.850 nan 8.280 nan 0.000 0.520 17 E N 4.263 124.115 120.200 -0.581 0.000 2.210 17 E HA -0.356 3.992 4.350 -0.002 0.000 0.201 17 E C -0.345 176.122 176.600 -0.223 0.000 1.339 17 E CA 0.597 56.749 56.400 -0.413 0.000 0.699 17 E CB -0.933 28.482 29.700 -0.475 0.000 1.126 17 E HN 0.863 nan 8.360 nan 0.000 0.355 18 N N -1.402 117.146 118.700 -0.253 0.000 2.708 18 N HA -0.186 4.552 4.740 -0.002 0.000 0.251 18 N C -0.325 175.257 175.510 0.119 0.000 1.123 18 N CA 1.948 54.946 53.050 -0.085 0.000 0.739 18 N CB -0.885 37.622 38.487 0.034 0.000 1.113 18 N HN 0.544 nan 8.380 nan 0.000 0.561 19 T N -0.938 113.618 114.554 0.004 0.000 2.812 19 T HA 0.712 5.060 4.350 -0.002 0.000 0.294 19 T C -0.814 173.991 174.700 0.174 0.000 1.159 19 T CA -0.670 61.536 62.100 0.177 0.000 1.008 19 T CB 1.200 70.137 68.868 0.116 0.000 1.289 19 T HN 0.066 nan 8.240 nan 0.000 0.514 20 L N 2.034 123.385 121.223 0.213 0.000 2.360 20 L HA 0.714 5.053 4.340 -0.002 0.000 0.271 20 L C 0.163 177.120 176.870 0.144 0.000 1.057 20 L CA -0.870 54.087 54.840 0.195 0.000 0.803 20 L CB 1.449 43.621 42.059 0.188 0.000 1.207 20 L HN 0.545 nan 8.230 nan 0.000 0.445 21 R N 2.146 122.734 120.500 0.147 0.000 2.538 21 R HA 0.404 4.742 4.340 -0.002 0.000 0.292 21 R C -1.897 174.502 176.300 0.164 0.000 1.008 21 R CA -0.555 55.613 56.100 0.113 0.000 0.896 21 R CB 1.597 31.904 30.300 0.011 0.000 1.187 21 R HN 0.451 nan 8.270 nan 0.000 0.440 22 F N 3.435 123.428 119.950 0.072 0.000 2.436 22 F HA 0.463 4.989 4.527 -0.001 0.000 0.340 22 F C -0.813 175.025 175.800 0.062 0.000 1.113 22 F CA -0.350 57.713 58.000 0.104 0.000 1.022 22 F CB 1.430 40.537 39.000 0.178 0.000 1.128 22 F HN 0.669 nan 8.300 nan 0.000 0.466 23 E N 4.895 124.624 120.200 -0.785 0.000 2.343 23 E HA 0.422 4.770 4.350 -0.002 0.000 0.278 23 E C -1.768 174.488 176.600 -0.573 0.000 0.910 23 E CA -0.705 55.386 56.400 -0.516 0.000 0.757 23 E CB 1.691 31.245 29.700 -0.242 0.000 1.218 23 E HN 0.811 nan 8.360 nan 0.000 0.435 24 N N 1.875 120.392 118.700 -0.304 0.000 3.506 24 N HA 0.426 5.164 4.740 -0.002 0.000 0.331 24 N C 0.112 175.590 175.510 -0.053 0.000 1.631 24 N CA -0.043 52.917 53.050 -0.151 0.000 0.786 24 N CB 0.130 38.590 38.487 -0.044 0.000 2.023 24 N HN 0.337 nan 8.380 nan 0.000 0.621 25 A N -0.735 122.083 122.820 -0.003 0.000 1.968 25 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 25 A C 1.260 178.857 177.584 0.022 0.000 1.169 25 A CA 1.407 53.449 52.037 0.007 0.000 0.638 25 A CB -0.747 18.264 19.000 0.018 0.000 0.812 25 A HN 0.715 nan 8.150 nan 0.000 0.446 26 E N -1.737 118.492 120.200 0.048 0.000 2.400 26 E HA 0.328 4.676 4.350 -0.002 0.000 0.195 26 E C 0.083 176.722 176.600 0.066 0.000 1.012 26 E CA 0.433 56.868 56.400 0.059 0.000 0.875 26 E CB 0.775 30.522 29.700 0.077 0.000 0.859 26 E HN 0.274 nan 8.360 nan 0.000 0.498 27 V N 0.006 119.964 119.914 0.072 0.000 3.216 27 V HA 0.498 4.617 4.120 -0.002 0.000 0.302 27 V C -1.966 174.161 176.094 0.054 0.000 1.286 27 V CA -0.993 61.359 62.300 0.087 0.000 1.048 27 V CB 2.353 34.272 31.823 0.161 0.000 1.081 27 V HN -0.019 nan 8.190 nan 0.000 0.442 28 K N 3.683 124.118 120.400 0.058 0.000 2.761 28 K HA 0.498 4.817 4.320 -0.002 0.000 0.257 28 K C -1.242 175.388 176.600 0.051 0.000 1.053 28 K CA -0.615 55.685 56.287 0.021 0.000 1.035 28 K CB 0.888 33.368 32.500 -0.034 0.000 1.267 28 K HN 0.755 nan 8.250 nan 0.000 0.505 29 K N 1.759 122.226 120.400 0.113 0.000 2.259 29 K HA 0.461 4.780 4.320 -0.002 0.000 0.252 29 K C -1.139 175.512 176.600 0.086 0.000 0.936 29 K CA -0.990 55.357 56.287 0.100 0.000 0.810 29 K CB 1.799 34.377 32.500 0.129 0.000 1.143 29 K HN 0.110 nan 8.250 nan 0.000 0.427 30 D N 2.383 122.815 120.400 0.054 0.000 2.232 30 D HA 0.350 4.989 4.640 -0.002 0.000 0.242 30 D C -0.753 175.565 176.300 0.030 0.000 1.093 30 D CA -0.266 53.768 54.000 0.057 0.000 0.845 30 D CB 0.975 41.816 40.800 0.068 0.000 1.124 30 D HN 0.450 nan 8.370 nan 0.000 0.467 31 I N 4.445 125.024 120.570 0.016 0.000 2.382 31 I HA 0.243 4.412 4.170 -0.002 0.000 0.285 31 I C -2.174 173.935 176.117 -0.014 0.000 1.007 31 I CA -2.206 59.059 61.300 -0.060 0.000 1.142 31 I CB 1.851 39.724 38.000 -0.212 0.000 1.289 31 I HN 0.061 nan 8.210 nan 0.000 0.453 32 P HA -0.080 nan 4.420 nan 0.000 0.261 32 P C 0.864 178.171 177.300 0.012 0.000 1.203 32 P CA 0.324 63.438 63.100 0.023 0.000 0.767 32 P CB 1.513 33.219 31.700 0.010 0.000 0.785 33 V N 3.702 123.652 119.914 0.061 0.000 3.026 33 V HA -0.186 3.932 4.120 -0.002 0.000 0.265 33 V C 1.928 178.003 176.094 -0.032 0.000 1.121 33 V CA 1.801 64.114 62.300 0.022 0.000 1.142 33 V CB -0.822 31.031 31.823 0.049 0.000 0.730 33 V HN 0.389 nan 8.190 nan 0.000 0.503 34 E N -0.076 120.118 120.200 -0.011 0.000 2.208 34 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 34 E C 1.469 178.056 176.600 -0.021 0.000 0.988 34 E CA 0.991 57.379 56.400 -0.020 0.000 0.828 34 E CB -0.244 29.454 29.700 -0.004 0.000 0.763 34 E HN 0.704 nan 8.360 nan 0.000 0.478 35 D N 0.440 120.826 120.400 -0.022 0.000 2.328 35 D HA 0.038 4.676 4.640 -0.002 0.000 0.221 35 D C -0.043 176.243 176.300 -0.023 0.000 1.072 35 D CA 0.113 54.101 54.000 -0.020 0.000 0.850 35 D CB 0.919 41.706 40.800 -0.022 0.000 0.922 35 D HN -0.083 nan 8.370 nan 0.000 0.516 36 V N 1.375 121.269 119.914 -0.033 0.000 2.384 36 V HA 0.155 4.273 4.120 -0.002 0.000 0.287 36 V C 0.969 177.049 176.094 -0.024 0.000 1.020 36 V CA -0.381 61.906 62.300 -0.022 0.000 0.850 36 V CB 2.248 34.054 31.823 -0.029 0.000 0.987 36 V HN -0.074 nan 8.190 nan 0.000 0.436 37 E N 2.925 123.121 120.200 -0.007 0.000 2.413 37 E HA 0.240 4.589 4.350 -0.002 0.000 0.203 37 E C 0.286 176.861 176.600 -0.042 0.000 0.957 37 E CA 0.164 56.553 56.400 -0.018 0.000 0.950 37 E CB 1.418 31.121 29.700 0.004 0.000 0.957 37 E HN 0.768 nan 8.360 nan 0.000 0.497 38 E N 0.410 120.594 120.200 -0.027 0.000 2.380 38 E HA 0.366 4.715 4.350 -0.002 0.000 0.281 38 E C -1.734 174.832 176.600 -0.056 0.000 0.999 38 E CA -0.367 55.983 56.400 -0.083 0.000 0.800 38 E CB 1.812 31.513 29.700 0.001 0.000 1.228 38 E HN -0.079 nan 8.360 nan 0.000 0.436 39 I N 3.181 123.630 120.570 -0.201 0.000 2.466 39 I HA 0.402 4.570 4.170 -0.002 0.000 0.289 39 I C -1.045 174.873 176.117 -0.332 0.000 1.026 39 I CA -0.677 60.519 61.300 -0.174 0.000 1.078 39 I CB 1.319 39.236 38.000 -0.138 0.000 1.249 39 I HN 0.374 nan 8.210 nan 0.000 0.429 40 F N 5.204 124.961 119.950 -0.322 0.000 2.436 40 F HA 0.533 5.059 4.527 -0.002 0.000 0.340 40 F C -0.041 175.449 175.800 -0.517 0.000 1.113 40 F CA -0.910 56.907 58.000 -0.305 0.000 1.022 40 F CB 1.931 40.868 39.000 -0.103 0.000 1.128 40 F HN 0.020 nan 8.300 nan 0.000 0.466 41 V N 4.776 124.398 119.914 -0.487 0.000 2.384 41 V HA 0.248 4.366 4.120 -0.002 0.000 0.287 41 V C -0.400 175.477 176.094 -0.363 0.000 1.020 41 V CA -0.436 61.658 62.300 -0.343 0.000 0.850 41 V CB 1.237 32.927 31.823 -0.221 0.000 0.987 41 V HN 0.700 nan 8.190 nan 0.000 0.436 42 F N 2.439 122.505 119.950 0.193 0.000 2.688 42 F HA 0.709 5.235 4.527 -0.003 0.000 0.310 42 F C 0.907 176.801 175.800 0.156 0.000 1.098 42 F CA 0.151 58.277 58.000 0.210 0.000 1.228 42 F CB 0.543 39.604 39.000 0.102 0.000 1.042 42 F HN 0.554 nan 8.300 nan 0.000 0.557 43 A N -0.401 122.577 122.820 0.263 0.000 2.483 43 A HA 0.610 4.929 4.320 -0.002 0.000 0.286 43 A C -0.585 177.207 177.584 0.347 0.000 1.207 43 A CA -0.752 51.419 52.037 0.223 0.000 0.764 43 A CB 0.715 19.676 19.000 -0.064 0.000 1.341 43 A HN 0.118 nan 8.150 nan 0.000 0.428 44 E N -0.335 120.204 120.200 0.565 0.000 2.324 44 E HA 0.355 4.704 4.350 -0.002 0.000 0.271 44 E C -1.471 175.317 176.600 0.313 0.000 1.028 44 E CA 0.188 56.810 56.400 0.370 0.000 0.890 44 E CB 0.802 30.652 29.700 0.250 0.000 1.004 44 E HN 0.358 nan 8.360 nan 0.000 0.431 45 L N 2.463 123.824 121.223 0.230 0.000 2.436 45 L HA 0.302 4.640 4.340 -0.002 0.000 0.268 45 L C -0.943 176.003 176.870 0.127 0.000 0.974 45 L CA -0.250 54.717 54.840 0.213 0.000 0.826 45 L CB 2.323 44.545 42.059 0.272 0.000 1.291 45 L HN 0.317 nan 8.230 nan 0.000 0.406 46 S N 5.255 121.006 115.700 0.085 0.000 2.480 46 S HA 0.878 5.346 4.470 -0.002 0.000 0.286 46 S C -0.645 173.978 174.600 0.039 0.000 1.180 46 S CA -0.541 57.681 58.200 0.036 0.000 1.075 46 S CB 0.818 64.023 63.200 0.007 0.000 0.996 46 S HN 0.579 nan 8.310 nan 0.000 0.487 47 L N 0.992 122.225 121.223 0.018 0.000 2.502 47 L HA 0.838 5.177 4.340 -0.002 0.000 0.253 47 L C -1.247 175.611 176.870 -0.019 0.000 1.070 47 L CA -1.251 53.596 54.840 0.012 0.000 0.871 47 L CB 1.868 43.946 42.059 0.032 0.000 1.487 47 L HN 0.604 nan 8.230 nan 0.000 0.408 48 N N -2.702 115.981 118.700 -0.028 0.000 2.902 48 N HA 0.393 5.132 4.740 -0.002 0.000 0.268 48 N C 0.294 175.773 175.510 -0.051 0.000 1.450 48 N CA -0.156 52.872 53.050 -0.037 0.000 0.819 48 N CB 0.771 39.243 38.487 -0.024 0.000 1.540 48 N HN 0.726 nan 8.380 nan 0.000 0.545 49 T N -3.088 111.442 114.554 -0.041 0.000 2.915 49 T HA -0.141 4.208 4.350 -0.002 0.000 0.269 49 T C 1.349 176.042 174.700 -0.011 0.000 1.071 49 T CA 1.322 63.401 62.100 -0.035 0.000 1.132 49 T CB -0.160 68.701 68.868 -0.011 0.000 0.878 49 T HN 0.634 nan 8.240 nan 0.000 0.479 50 K N 0.541 120.937 120.400 -0.007 0.000 2.097 50 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 50 K C 2.211 178.828 176.600 0.030 0.000 1.049 50 K CA 1.247 57.535 56.287 0.003 0.000 0.933 50 K CB -0.307 32.180 32.500 -0.022 0.000 0.717 50 K HN 0.362 nan 8.250 nan 0.000 0.442 51 L N 1.227 122.461 121.223 0.019 0.000 2.023 51 L HA -0.069 4.269 4.340 -0.002 0.000 0.205 51 L C 1.934 178.841 176.870 0.061 0.000 1.073 51 L CA 1.430 56.311 54.840 0.068 0.000 0.745 51 L CB -0.418 41.663 42.059 0.037 0.000 0.900 51 L HN 0.180 nan 8.230 nan 0.000 0.435 52 L N 0.109 121.278 121.223 -0.090 0.000 2.079 52 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 52 L C 2.234 179.094 176.870 -0.016 0.000 1.081 52 L CA 1.249 55.924 54.840 -0.275 0.000 0.752 52 L CB -0.938 40.787 42.059 -0.557 0.000 0.896 52 L HN 0.391 nan 8.230 nan 0.000 0.433 53 N N -0.275 118.465 118.700 0.066 0.000 2.244 53 N HA -0.180 4.559 4.740 -0.002 0.000 0.183 53 N C 1.605 177.222 175.510 0.177 0.000 1.016 53 N CA 1.009 54.138 53.050 0.132 0.000 0.866 53 N CB -0.337 38.213 38.487 0.105 0.000 0.980 53 N HN 0.206 nan 8.380 nan 0.000 0.430 54 F N 1.532 121.490 119.950 0.013 0.000 2.128 54 F HA 0.069 4.595 4.527 -0.002 0.000 0.295 54 F C 1.921 177.736 175.800 0.025 0.000 1.100 54 F CA 0.879 58.888 58.000 0.015 0.000 1.260 54 F CB -0.393 38.610 39.000 0.005 0.000 1.009 54 F HN -0.084 nan 8.300 nan 0.000 0.476 55 L N -0.191 121.030 121.223 -0.003 0.000 2.083 55 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 55 L C 2.765 179.605 176.870 -0.049 0.000 1.083 55 L CA 1.144 55.925 54.840 -0.099 0.000 0.752 55 L CB -1.287 40.773 42.059 0.002 0.000 0.899 55 L HN 0.229 nan 8.230 nan 0.000 0.433 56 A N -0.371 122.506 122.820 0.094 0.000 1.908 56 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 56 A C 2.503 180.088 177.584 0.002 0.000 1.181 56 A CA 2.138 54.225 52.037 0.083 0.000 0.627 56 A CB -0.624 18.483 19.000 0.179 0.000 0.818 56 A HN 0.389 nan 8.150 nan 0.000 0.445 57 S N -0.137 115.551 115.700 -0.019 0.000 2.399 57 S HA -0.096 4.373 4.470 -0.002 0.000 0.231 57 S C 1.603 176.143 174.600 -0.101 0.000 1.022 57 S CA 1.399 59.574 58.200 -0.043 0.000 0.983 57 S CB -0.099 63.088 63.200 -0.022 0.000 0.803 57 S HN 0.490 nan 8.310 nan 0.000 0.480 58 K N 0.547 120.829 120.400 -0.196 0.000 2.404 58 K HA 0.243 4.562 4.320 -0.002 0.000 0.194 58 K C 0.999 177.539 176.600 -0.099 0.000 1.023 58 K CA 0.421 56.594 56.287 -0.190 0.000 1.094 58 K CB -0.293 32.010 32.500 -0.329 0.000 0.841 58 K HN 0.384 nan 8.250 nan 0.000 0.523 59 G N 2.343 111.110 108.800 -0.057 0.000 2.333 59 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.296 59 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.296 59 G C -0.156 174.672 174.900 -0.120 0.000 1.059 59 G CA -0.091 45.033 45.100 0.040 0.000 1.050 59 G HN 0.317 nan 8.290 nan 0.000 0.508 60 I N 0.954 121.384 120.570 -0.232 0.000 2.405 60 I HA 0.263 4.431 4.170 -0.002 0.000 0.280 60 I C -2.122 173.787 176.117 -0.347 0.000 1.027 60 I CA -2.413 58.737 61.300 -0.250 0.000 1.161 60 I CB 1.965 39.869 38.000 -0.160 0.000 1.300 60 I HN -0.065 nan 8.210 nan 0.000 0.463 61 P HA 0.284 nan 4.420 nan 0.000 0.274 61 P C -0.873 176.079 177.300 -0.581 0.000 1.237 61 P CA -0.313 62.414 63.100 -0.621 0.000 0.793 61 P CB 0.961 32.213 31.700 -0.747 0.000 0.977 62 L N 2.781 123.678 121.223 -0.543 0.000 2.376 62 L HA 0.380 4.719 4.340 -0.002 0.000 0.275 62 L C -0.371 175.986 176.870 -0.854 0.000 0.987 62 L CA -0.640 53.816 54.840 -0.640 0.000 0.828 62 L CB 1.059 42.906 42.059 -0.353 0.000 1.249 62 L HN 0.453 nan 8.230 nan 0.000 0.409 63 H N 4.174 122.826 119.070 -0.696 0.000 2.457 63 H HA 0.422 4.977 4.556 -0.002 0.000 0.335 63 H C -1.121 173.844 175.328 -0.606 0.000 1.115 63 H CA -0.384 55.363 56.048 -0.501 0.000 1.219 63 H CB 1.626 31.068 29.762 -0.533 0.000 1.471 63 H HN 0.278 nan 8.280 nan 0.000 0.491 64 F N 2.141 122.055 119.950 -0.061 0.000 2.480 64 F HA 0.426 4.952 4.527 -0.002 0.000 0.329 64 F C -0.325 175.313 175.800 -0.270 0.000 1.091 64 F CA -0.643 57.302 58.000 -0.091 0.000 0.972 64 F CB 1.290 40.223 39.000 -0.112 0.000 1.150 64 F HN 0.313 nan 8.300 nan 0.000 0.467 65 F N 1.890 121.928 119.950 0.147 0.000 2.556 65 F HA 0.350 4.875 4.527 -0.003 0.000 0.314 65 F C 0.087 176.047 175.800 0.266 0.000 1.106 65 F CA -1.155 56.990 58.000 0.241 0.000 0.911 65 F CB 1.540 40.748 39.000 0.348 0.000 1.190 65 F HN 0.496 nan 8.300 nan 0.000 0.448 66 N N 1.427 120.382 118.700 0.424 0.000 2.374 66 N HA 0.004 4.743 4.740 -0.002 0.000 0.284 66 N C 0.987 176.660 175.510 0.272 0.000 1.280 66 N CA -0.371 52.870 53.050 0.318 0.000 0.963 66 N CB -0.221 38.428 38.487 0.270 0.000 1.141 66 N HN 0.691 nan 8.380 nan 0.000 0.565 67 Y N -0.503 119.779 120.300 -0.031 0.000 2.139 67 Y HA -0.256 4.293 4.550 -0.002 0.000 0.282 67 Y C 1.001 176.649 175.900 -0.419 0.000 1.179 67 Y CA 1.761 59.710 58.100 -0.252 0.000 1.161 67 Y CB -0.404 37.737 38.460 -0.532 0.000 0.970 67 Y HN 0.534 nan 8.280 nan 0.000 0.511 68 Y N 0.097 120.315 120.300 -0.137 0.000 2.529 68 Y HA 0.232 4.780 4.550 -0.002 0.000 0.290 68 Y C 1.940 177.857 175.900 0.029 0.000 1.177 68 Y CA 0.383 58.237 58.100 -0.410 0.000 1.305 68 Y CB -0.290 38.042 38.460 -0.213 0.000 1.047 68 Y HN 0.274 nan 8.280 nan 0.000 0.522 69 G N -0.695 108.290 108.800 0.307 0.000 2.143 69 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.249 69 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.249 69 G C -0.132 175.234 174.900 0.775 0.000 0.981 69 G CA -0.090 45.309 45.100 0.498 0.000 0.665 69 G HN 0.437 nan 8.290 nan 0.000 0.528 70 Y N 0.878 121.484 120.300 0.509 0.000 2.393 70 Y HA 0.530 5.079 4.550 -0.003 0.000 0.338 70 Y C 0.635 176.733 175.900 0.330 0.000 1.029 70 Y CA -1.585 56.767 58.100 0.420 0.000 1.239 70 Y CB 0.240 38.867 38.460 0.277 0.000 1.170 70 Y HN 0.310 nan 8.280 nan 0.000 0.515 71 Y N 6.225 126.313 120.300 -0.354 0.000 2.650 71 Y HA 0.059 4.607 4.550 -0.002 0.000 0.331 71 Y C 1.195 176.819 175.900 -0.459 0.000 1.165 71 Y CA 0.729 58.359 58.100 -0.783 0.000 1.473 71 Y CB 0.759 38.758 38.460 -0.769 0.000 1.224 71 Y HN 0.798 nan 8.280 nan 0.000 0.533 72 T N 1.674 115.799 114.554 -0.715 0.000 2.990 72 T HA 0.590 4.939 4.350 -0.002 0.000 0.249 72 T C 0.658 175.011 174.700 -0.579 0.000 1.039 72 T CA 0.280 62.141 62.100 -0.398 0.000 1.036 72 T CB 0.033 68.848 68.868 -0.089 0.000 0.994 72 T HN 1.033 nan 8.240 nan 0.000 0.489 73 G N -0.413 107.812 108.800 -0.958 0.000 2.321 73 G HA2 0.448 4.407 3.960 -0.002 0.000 0.298 73 G HA3 0.448 4.407 3.960 -0.002 0.000 0.298 73 G C -1.626 173.238 174.900 -0.060 0.000 1.385 73 G CA -0.601 44.221 45.100 -0.464 0.000 0.856 73 G HN 0.203 nan 8.290 nan 0.000 0.584 74 T N 0.248 114.941 114.554 0.233 0.000 2.886 74 T HA 0.523 4.871 4.350 -0.002 0.000 0.292 74 T C -1.351 173.530 174.700 0.301 0.000 1.012 74 T CA -0.302 61.991 62.100 0.321 0.000 0.982 74 T CB 1.640 70.751 68.868 0.406 0.000 1.018 74 T HN 0.773 nan 8.240 nan 0.000 0.451 75 F N 4.361 124.384 119.950 0.122 0.000 2.404 75 F HA 0.485 5.011 4.527 -0.002 0.000 0.359 75 F C -0.933 174.844 175.800 -0.038 0.000 1.134 75 F CA -1.290 56.764 58.000 0.089 0.000 1.160 75 F CB 0.033 39.088 39.000 0.093 0.000 1.186 75 F HN 0.573 nan 8.300 nan 0.000 0.526 76 Y N 8.834 128.764 120.300 -0.616 0.000 2.404 76 Y HA 0.474 5.022 4.550 -0.002 0.000 0.344 76 Y C -2.249 173.147 175.900 -0.840 0.000 0.970 76 Y CA -2.763 54.967 58.100 -0.617 0.000 1.180 76 Y CB 0.423 38.705 38.460 -0.297 0.000 1.138 76 Y HN 0.532 nan 8.280 nan 0.000 0.510 77 P HA 0.072 nan 4.420 nan 0.000 0.271 77 P C -0.787 176.350 177.300 -0.271 0.000 1.233 77 P CA -0.484 62.173 63.100 -0.738 0.000 0.789 77 P CB 0.528 31.853 31.700 -0.625 0.000 0.951 78 R N 1.980 122.427 120.500 -0.088 0.000 2.585 78 R HA -0.024 4.315 4.340 -0.002 0.000 0.275 78 R C -0.030 176.320 176.300 0.083 0.000 1.018 78 R CA 0.090 56.207 56.100 0.028 0.000 1.072 78 R CB 0.152 30.473 30.300 0.034 0.000 0.953 78 R HN 0.430 nan 8.270 nan 0.000 0.419 79 E N 2.438 122.675 120.200 0.061 0.000 2.452 79 E HA -0.048 4.300 4.350 -0.002 0.000 0.261 79 E C 0.510 177.044 176.600 -0.110 0.000 0.987 79 E CA 0.253 56.608 56.400 -0.075 0.000 0.926 79 E CB 1.126 30.796 29.700 -0.051 0.000 0.934 79 E HN 0.630 nan 8.360 nan 0.000 0.452 80 S N 1.481 117.032 115.700 -0.247 0.000 2.348 80 S HA -0.059 4.409 4.470 -0.002 0.000 0.219 80 S C 0.984 175.514 174.600 -0.117 0.000 1.033 80 S CA 0.486 58.595 58.200 -0.151 0.000 0.974 80 S CB 0.255 63.343 63.200 -0.186 0.000 0.868 80 S HN 0.437 nan 8.310 nan 0.000 0.459 81 S N 1.030 116.639 115.700 -0.151 0.000 2.519 81 S HA 0.625 5.094 4.470 -0.002 0.000 0.309 81 S C -0.925 173.632 174.600 -0.072 0.000 1.100 81 S CA -0.603 57.545 58.200 -0.086 0.000 1.059 81 S CB 1.065 64.224 63.200 -0.068 0.000 1.008 81 S HN 0.044 nan 8.310 nan 0.000 0.478 82 V N 3.570 123.463 119.914 -0.035 0.000 2.715 82 V HA 0.751 4.869 4.120 -0.002 0.000 0.310 82 V C -0.052 176.046 176.094 0.007 0.000 1.054 82 V CA -0.697 61.593 62.300 -0.015 0.000 0.928 82 V CB 1.961 33.781 31.823 -0.004 0.000 1.007 82 V HN 0.819 nan 8.190 nan 0.000 0.437 83 S N 2.059 117.770 115.700 0.019 0.000 2.789 83 S HA 0.482 4.951 4.470 -0.002 0.000 0.286 83 S C 1.034 175.667 174.600 0.055 0.000 1.153 83 S CA 0.095 58.322 58.200 0.046 0.000 1.084 83 S CB 1.126 64.362 63.200 0.060 0.000 1.036 83 S HN 1.029 nan 8.310 nan 0.000 0.484 84 G N 2.739 111.579 108.800 0.065 0.000 2.422 84 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 84 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 84 G C 1.163 176.118 174.900 0.091 0.000 1.146 84 G CA 1.308 46.447 45.100 0.066 0.000 0.769 84 G HN 0.847 nan 8.290 nan 0.000 0.547 85 H N 0.238 119.325 119.070 0.028 0.000 2.270 85 H HA -0.020 4.534 4.556 -0.002 0.000 0.299 85 H C 2.368 177.722 175.328 0.043 0.000 1.077 85 H CA 1.592 57.661 56.048 0.035 0.000 1.294 85 H CB -0.471 29.309 29.762 0.030 0.000 1.371 85 H HN 0.181 nan 8.280 nan 0.000 0.491 86 L N -0.034 121.157 121.223 -0.054 0.000 2.043 86 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 86 L C 2.366 179.193 176.870 -0.071 0.000 1.075 86 L CA 1.736 56.516 54.840 -0.099 0.000 0.752 86 L CB -1.067 40.993 42.059 0.001 0.000 0.891 86 L HN 0.461 nan 8.230 nan 0.000 0.432 87 L N -0.784 120.426 121.223 -0.022 0.000 2.042 87 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 87 L C 2.351 179.225 176.870 0.006 0.000 1.076 87 L CA 1.720 56.560 54.840 0.001 0.000 0.749 87 L CB -0.602 41.465 42.059 0.013 0.000 0.893 87 L HN 0.261 nan 8.230 nan 0.000 0.432 88 I N -0.372 120.188 120.570 -0.016 0.000 2.179 88 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 88 I C 2.382 178.508 176.117 0.015 0.000 1.088 88 I CA 1.205 62.508 61.300 0.004 0.000 1.357 88 I CB -1.384 36.617 38.000 0.001 0.000 1.051 88 I HN 0.289 nan 8.210 nan 0.000 0.409 89 K N 0.776 121.135 120.400 -0.069 0.000 2.147 89 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 89 K C 2.014 178.705 176.600 0.153 0.000 1.049 89 K CA 1.086 57.382 56.287 0.014 0.000 0.936 89 K CB -0.464 31.949 32.500 -0.146 0.000 0.722 89 K HN 0.498 nan 8.250 nan 0.000 0.446 90 Q N 0.268 120.133 119.800 0.108 0.000 2.050 90 Q HA -0.105 4.233 4.340 -0.002 0.000 0.202 90 Q C 2.129 178.325 176.000 0.326 0.000 0.980 90 Q CA 1.413 57.348 55.803 0.220 0.000 0.840 90 Q CB -0.036 28.778 28.738 0.127 0.000 0.898 90 Q HN 0.039 nan 8.270 nan 0.000 0.424 91 V N 0.860 120.898 119.914 0.207 0.000 2.548 91 V HA -0.216 3.902 4.120 -0.002 0.000 0.249 91 V C 2.092 178.366 176.094 0.300 0.000 1.055 91 V CA 1.674 64.109 62.300 0.225 0.000 1.065 91 V CB -0.506 31.393 31.823 0.126 0.000 0.681 91 V HN 0.392 nan 8.190 nan 0.000 0.462 92 E N 0.060 120.406 120.200 0.244 0.000 2.051 92 E HA -0.270 4.079 4.350 -0.002 0.000 0.192 92 E C 2.042 178.761 176.600 0.198 0.000 0.991 92 E CA 1.595 58.105 56.400 0.183 0.000 0.799 92 E CB -0.109 29.673 29.700 0.136 0.000 0.748 92 E HN 0.730 nan 8.360 nan 0.000 0.449 93 H N -1.757 117.436 119.070 0.204 0.000 2.561 93 H HA -0.069 4.486 4.556 -0.002 0.000 0.278 93 H C 1.053 176.611 175.328 0.383 0.000 1.014 93 H CA 1.275 57.438 56.048 0.192 0.000 1.211 93 H CB 0.016 29.808 29.762 0.050 0.000 1.365 93 H HN 0.324 nan 8.280 nan 0.000 0.594 94 Y N -0.234 120.341 120.300 0.459 0.000 2.353 94 Y HA 0.081 4.630 4.550 -0.002 0.000 0.294 94 Y C 1.736 177.750 175.900 0.191 0.000 1.135 94 Y CA 0.530 58.855 58.100 0.375 0.000 1.176 94 Y CB -0.215 38.366 38.460 0.202 0.000 1.124 94 Y HN 0.052 nan 8.280 nan 0.000 0.537 95 L N 0.428 121.703 121.223 0.086 0.000 2.131 95 L HA -0.132 4.206 4.340 -0.002 0.000 0.210 95 L C 0.278 177.093 176.870 -0.091 0.000 1.092 95 L CA 1.358 56.169 54.840 -0.048 0.000 0.759 95 L CB -0.485 41.630 42.059 0.094 0.000 0.903 95 L HN 0.201 nan 8.230 nan 0.000 0.435 96 D N -0.160 120.213 120.400 -0.046 0.000 2.336 96 D HA 0.256 4.895 4.640 -0.002 0.000 0.249 96 D C 1.069 177.331 176.300 -0.064 0.000 1.213 96 D CA 0.405 54.367 54.000 -0.063 0.000 0.870 96 D CB 1.478 42.226 40.800 -0.086 0.000 1.076 96 D HN 0.145 nan 8.370 nan 0.000 0.483 97 A N 3.862 126.641 122.820 -0.069 0.000 1.927 97 A HA -0.320 3.999 4.320 -0.002 0.000 0.220 97 A C 1.925 179.501 177.584 -0.013 0.000 1.185 97 A CA 1.710 53.717 52.037 -0.051 0.000 0.639 97 A CB -0.530 18.445 19.000 -0.042 0.000 0.820 97 A HN 0.779 nan 8.150 nan 0.000 0.451 98 Q N -0.782 119.009 119.800 -0.014 0.000 2.079 98 Q HA -0.158 4.180 4.340 -0.002 0.000 0.200 98 Q C 2.150 178.172 176.000 0.036 0.000 0.974 98 Q CA 1.657 57.465 55.803 0.008 0.000 0.840 98 Q CB -0.179 28.552 28.738 -0.012 0.000 0.898 98 Q HN 0.691 nan 8.270 nan 0.000 0.430 99 K N 0.451 120.848 120.400 -0.005 0.000 2.057 99 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 99 K C 2.145 178.813 176.600 0.113 0.000 1.050 99 K CA 0.837 57.137 56.287 0.022 0.000 0.935 99 K CB -0.108 32.269 32.500 -0.205 0.000 0.715 99 K HN 0.049 nan 8.250 nan 0.000 0.439 100 R N 1.055 121.614 120.500 0.099 0.000 2.092 100 R HA -0.125 4.213 4.340 -0.002 0.000 0.231 100 R C 2.287 178.667 176.300 0.134 0.000 1.119 100 R CA 0.966 57.173 56.100 0.177 0.000 0.970 100 R CB -0.202 30.192 30.300 0.157 0.000 0.864 100 R HN 0.099 nan 8.270 nan 0.000 0.440 101 L N 0.283 121.562 121.223 0.092 0.000 2.017 101 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 101 L C 2.062 178.963 176.870 0.051 0.000 1.073 101 L CA 1.796 56.678 54.840 0.070 0.000 0.745 101 L CB -0.899 41.196 42.059 0.060 0.000 0.894 101 L HN 0.209 nan 8.230 nan 0.000 0.432 102 Y N -0.323 119.974 120.300 -0.004 0.000 2.128 102 Y HA -0.271 4.278 4.550 -0.002 0.000 0.284 102 Y C 2.221 178.060 175.900 -0.101 0.000 1.154 102 Y CA 2.164 60.250 58.100 -0.024 0.000 1.149 102 Y CB -0.314 38.160 38.460 0.023 0.000 0.976 102 Y HN 0.201 nan 8.280 nan 0.000 0.505 103 L N -0.673 120.433 121.223 -0.195 0.000 2.056 103 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 103 L C 2.801 179.437 176.870 -0.389 0.000 1.078 103 L CA 1.020 55.572 54.840 -0.480 0.000 0.749 103 L CB -1.066 40.650 42.059 -0.572 0.000 0.901 103 L HN 0.309 nan 8.230 nan 0.000 0.433 104 A N 0.305 123.101 122.820 -0.041 0.000 1.908 104 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 104 A C 2.345 179.930 177.584 0.002 0.000 1.181 104 A CA 1.843 53.944 52.037 0.107 0.000 0.627 104 A CB -0.381 18.697 19.000 0.130 0.000 0.818 104 A HN 0.323 nan 8.150 nan 0.000 0.445 105 K N -0.220 120.111 120.400 -0.115 0.000 2.057 105 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 105 K C 2.373 178.857 176.600 -0.194 0.000 1.050 105 K CA 1.437 57.642 56.287 -0.136 0.000 0.935 105 K CB -0.229 32.170 32.500 -0.169 0.000 0.715 105 K HN 0.450 nan 8.250 nan 0.000 0.439 106 S N 0.899 116.365 115.700 -0.389 0.000 2.370 106 S HA -0.124 4.345 4.470 -0.002 0.000 0.226 106 S C 1.726 176.273 174.600 -0.088 0.000 1.033 106 S CA 1.314 59.300 58.200 -0.357 0.000 1.011 106 S CB -0.300 62.606 63.200 -0.490 0.000 0.852 106 S HN 0.157 nan 8.310 nan 0.000 0.457 107 F N 1.245 121.227 119.950 0.054 0.000 2.146 107 F HA -0.009 4.517 4.527 -0.002 0.000 0.298 107 F C 2.402 178.230 175.800 0.047 0.000 1.096 107 F CA -0.111 57.946 58.000 0.094 0.000 1.275 107 F CB -1.224 37.848 39.000 0.121 0.000 1.008 107 F HN 0.007 nan 8.300 nan 0.000 0.480 108 V N 0.212 120.242 119.914 0.194 0.000 2.358 108 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 108 V C 2.404 178.532 176.094 0.056 0.000 1.047 108 V CA 1.540 63.904 62.300 0.106 0.000 1.035 108 V CB -0.574 31.285 31.823 0.060 0.000 0.658 108 V HN 0.254 nan 8.190 nan 0.000 0.452 109 I N 0.672 121.248 120.570 0.011 0.000 2.226 109 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 109 I C 2.579 178.692 176.117 -0.006 0.000 1.100 109 I CA 1.709 62.992 61.300 -0.029 0.000 1.374 109 I CB -0.877 37.076 38.000 -0.077 0.000 1.057 109 I HN 0.414 nan 8.210 nan 0.000 0.413 110 G N -0.405 108.413 108.800 0.029 0.000 2.418 110 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.217 110 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.217 110 G C 1.775 176.705 174.900 0.050 0.000 1.158 110 G CA 1.086 46.205 45.100 0.032 0.000 0.771 110 G HN 0.405 nan 8.290 nan 0.000 0.545 111 S N 0.189 115.942 115.700 0.088 0.000 2.355 111 S HA -0.040 4.429 4.470 -0.002 0.000 0.222 111 S C 2.431 177.106 174.600 0.126 0.000 1.031 111 S CA 1.086 59.350 58.200 0.107 0.000 0.993 111 S CB -0.286 62.989 63.200 0.125 0.000 0.859 111 S HN 0.358 nan 8.310 nan 0.000 0.453 112 I N 1.316 121.934 120.570 0.079 0.000 2.226 112 I HA -0.159 4.009 4.170 -0.002 0.000 0.245 112 I C 2.278 178.423 176.117 0.046 0.000 1.100 112 I CA 1.084 62.397 61.300 0.022 0.000 1.374 112 I CB -0.404 37.459 38.000 -0.227 0.000 1.057 112 I HN 0.311 nan 8.210 nan 0.000 0.413 113 L N 0.563 121.802 121.223 0.026 0.000 2.083 113 L HA -0.213 4.125 4.340 -0.002 0.000 0.209 113 L C 2.147 179.110 176.870 0.154 0.000 1.083 113 L CA 1.253 56.129 54.840 0.060 0.000 0.752 113 L CB -0.659 41.415 42.059 0.024 0.000 0.899 113 L HN 0.354 nan 8.230 nan 0.000 0.433 114 N N -0.268 118.524 118.700 0.154 0.000 2.376 114 N HA -0.033 4.706 4.740 -0.002 0.000 0.177 114 N C 1.926 177.593 175.510 0.262 0.000 1.024 114 N CA 0.817 53.990 53.050 0.205 0.000 0.893 114 N CB -0.013 38.538 38.487 0.107 0.000 0.980 114 N HN 0.293 nan 8.380 nan 0.000 0.439 115 L N 1.027 122.417 121.223 0.278 0.000 2.109 115 L HA -0.070 4.268 4.340 -0.002 0.000 0.207 115 L C 2.416 179.519 176.870 0.389 0.000 1.086 115 L CA 0.972 56.016 54.840 0.340 0.000 0.760 115 L CB -0.251 42.009 42.059 0.335 0.000 0.910 115 L HN 0.215 nan 8.230 nan 0.000 0.437 116 E N -0.200 120.262 120.200 0.437 0.000 2.077 116 E HA -0.306 4.043 4.350 -0.002 0.000 0.193 116 E C 2.195 178.938 176.600 0.239 0.000 0.989 116 E CA 1.505 58.133 56.400 0.380 0.000 0.800 116 E CB -0.183 29.686 29.700 0.281 0.000 0.746 116 E HN 0.473 nan 8.360 nan 0.000 0.452 117 Y N 0.621 121.008 120.300 0.145 0.000 2.224 117 Y HA -0.179 4.370 4.550 -0.002 0.000 0.289 117 Y C 1.931 177.865 175.900 0.058 0.000 1.146 117 Y CA 1.453 59.614 58.100 0.102 0.000 1.182 117 Y CB -0.276 38.258 38.460 0.123 0.000 0.983 117 Y HN -0.086 nan 8.280 nan 0.000 0.524 118 V N -0.760 119.038 119.914 -0.193 0.000 2.323 118 V HA -0.259 3.859 4.120 -0.002 0.000 0.244 118 V C 1.623 177.436 176.094 -0.467 0.000 1.041 118 V CA 2.030 64.078 62.300 -0.420 0.000 1.025 118 V CB -0.813 30.801 31.823 -0.350 0.000 0.656 118 V HN 0.398 nan 8.190 nan 0.000 0.451 119 Y N -0.265 119.968 120.300 -0.111 0.000 2.482 119 Y HA 0.213 4.761 4.550 -0.002 0.000 0.270 119 Y C 1.060 176.911 175.900 -0.080 0.000 1.152 119 Y CA -0.536 57.500 58.100 -0.107 0.000 1.292 119 Y CB 0.161 38.536 38.460 -0.142 0.000 1.070 119 Y HN 0.085 nan 8.280 nan 0.000 0.528 120 K N 0.461 120.891 120.400 0.050 0.000 3.148 120 K HA -0.200 4.118 4.320 -0.002 0.000 0.267 120 K C -0.855 175.804 176.600 0.098 0.000 0.996 120 K CA 0.659 56.974 56.287 0.048 0.000 0.737 120 K CB -2.390 30.106 32.500 -0.007 0.000 1.308 120 K HN 0.415 nan 8.250 nan 0.000 0.470 121 I N 0.289 120.954 120.570 0.158 0.000 2.433 121 I HA 0.103 4.271 4.170 -0.002 0.000 0.292 121 I C 0.823 177.114 176.117 0.291 0.000 1.001 121 I CA -0.814 60.589 61.300 0.172 0.000 1.119 121 I CB 1.944 39.983 38.000 0.066 0.000 1.289 121 I HN 0.071 nan 8.210 nan 0.000 0.438 122 S N 4.130 119.969 115.700 0.231 0.000 2.544 122 S HA 0.204 4.672 4.470 -0.002 0.000 0.290 122 S C 0.834 175.606 174.600 0.286 0.000 1.276 122 S CA 0.087 58.413 58.200 0.211 0.000 1.075 122 S CB 0.623 63.914 63.200 0.151 0.000 0.849 122 S HN 0.751 nan 8.310 nan 0.000 0.494 123 A N 4.318 127.206 122.820 0.114 0.000 2.431 123 A HA 0.218 4.537 4.320 -0.002 0.000 0.239 123 A C 1.480 179.059 177.584 -0.008 0.000 1.230 123 A CA -0.075 51.896 52.037 -0.110 0.000 0.928 123 A CB -0.023 18.612 19.000 -0.608 0.000 1.006 123 A HN 0.826 nan 8.150 nan 0.000 0.520 124 D N 0.734 121.149 120.400 0.025 0.000 2.133 124 D HA -0.169 4.470 4.640 -0.002 0.000 0.192 124 D C 1.648 177.926 176.300 -0.037 0.000 1.001 124 D CA 2.150 56.146 54.000 -0.007 0.000 0.844 124 D CB -0.623 40.180 40.800 0.004 0.000 0.944 124 D HN 0.348 nan 8.370 nan 0.000 0.447 125 T N 0.292 114.810 114.554 -0.060 0.000 2.720 125 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 125 T C 1.875 176.387 174.700 -0.313 0.000 1.037 125 T CA 1.071 63.044 62.100 -0.213 0.000 1.144 125 T CB -0.424 68.243 68.868 -0.335 0.000 0.864 125 T HN 0.256 nan 8.240 nan 0.000 0.444 126 Y N 0.812 121.053 120.300 -0.097 0.000 2.243 126 Y HA 0.167 4.716 4.550 -0.002 0.000 0.293 126 Y C 2.222 178.041 175.900 -0.134 0.000 1.124 126 Y CA 0.403 58.428 58.100 -0.124 0.000 1.159 126 Y CB -0.499 37.815 38.460 -0.243 0.000 1.008 126 Y HN 0.103 nan 8.280 nan 0.000 0.527 127 L N -0.075 121.134 121.223 -0.023 0.000 2.131 127 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 127 L C 1.924 178.770 176.870 -0.040 0.000 1.092 127 L CA 0.984 55.795 54.840 -0.048 0.000 0.759 127 L CB -0.469 41.552 42.059 -0.064 0.000 0.903 127 L HN 0.302 nan 8.230 nan 0.000 0.435 128 N N 0.351 119.021 118.700 -0.050 0.000 2.142 128 N HA -0.156 4.582 4.740 -0.002 0.000 0.186 128 N C 1.753 177.237 175.510 -0.042 0.000 1.023 128 N CA 1.171 54.193 53.050 -0.047 0.000 0.852 128 N CB -0.098 38.355 38.487 -0.058 0.000 0.998 128 N HN 0.359 nan 8.380 nan 0.000 0.424 129 K N 0.561 120.930 120.400 -0.052 0.000 2.057 129 K HA -0.029 4.290 4.320 -0.002 0.000 0.207 129 K C 2.033 178.626 176.600 -0.012 0.000 1.049 129 K CA 0.751 57.017 56.287 -0.035 0.000 0.931 129 K CB -0.156 32.322 32.500 -0.037 0.000 0.714 129 K HN -0.048 nan 8.250 nan 0.000 0.440 130 V N 1.934 121.844 119.914 -0.008 0.000 2.287 130 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 130 V C 2.325 178.412 176.094 -0.012 0.000 1.053 130 V CA 1.738 64.034 62.300 -0.006 0.000 1.027 130 V CB -0.384 31.430 31.823 -0.014 0.000 0.646 130 V HN 0.335 nan 8.190 nan 0.000 0.447 131 K N -0.516 119.874 120.400 -0.016 0.000 2.283 131 K HA -0.166 4.153 4.320 -0.002 0.000 0.202 131 K C 1.865 178.463 176.600 -0.004 0.000 1.048 131 K CA 1.160 57.441 56.287 -0.010 0.000 0.948 131 K CB 0.076 32.568 32.500 -0.013 0.000 0.742 131 K HN 0.389 nan 8.250 nan 0.000 0.458 132 E N 0.061 120.257 120.200 -0.007 0.000 2.452 132 E HA -0.003 4.346 4.350 -0.002 0.000 0.197 132 E C 0.431 177.031 176.600 -0.000 0.000 1.022 132 E CA 0.252 56.649 56.400 -0.005 0.000 0.890 132 E CB 0.647 30.341 29.700 -0.011 0.000 0.918 132 E HN 0.136 nan 8.360 nan 0.000 0.496 133 T N 0.211 114.767 114.554 0.002 0.000 2.902 133 T HA 0.260 4.609 4.350 -0.002 0.000 0.280 133 T C 0.549 175.255 174.700 0.011 0.000 0.992 133 T CA -0.451 61.653 62.100 0.007 0.000 1.015 133 T CB 0.607 69.481 68.868 0.010 0.000 1.044 133 T HN -0.123 nan 8.240 nan 0.000 0.520 134 N N 1.411 120.118 118.700 0.013 0.000 2.241 134 N HA 0.127 4.865 4.740 -0.002 0.000 0.238 134 N C -0.861 174.659 175.510 0.016 0.000 1.244 134 N CA -0.108 52.951 53.050 0.015 0.000 0.880 134 N CB 1.084 39.579 38.487 0.013 0.000 1.179 134 N HN 0.425 nan 8.380 nan 0.000 0.513 135 S N 0.880 116.591 115.700 0.017 0.000 2.474 135 S HA 0.426 4.894 4.470 -0.002 0.000 0.321 135 S C 1.358 175.973 174.600 0.026 0.000 1.080 135 S CA -0.572 57.641 58.200 0.020 0.000 1.106 135 S CB 0.513 63.725 63.200 0.019 0.000 0.984 135 S HN 0.094 nan 8.310 nan 0.000 0.464 136 I N 5.708 126.297 120.570 0.031 0.000 2.264 136 I HA -0.062 4.106 4.170 -0.002 0.000 0.248 136 I C -0.907 175.230 176.117 0.034 0.000 1.111 136 I CA 0.971 62.294 61.300 0.039 0.000 1.382 136 I CB -0.963 37.070 38.000 0.056 0.000 1.060 136 I HN 0.505 nan 8.210 nan 0.000 0.418 137 P HA -0.178 nan 4.420 nan 0.000 0.218 137 P C 1.399 178.718 177.300 0.031 0.000 1.149 137 P CA 1.172 64.291 63.100 0.031 0.000 0.817 137 P CB 0.098 31.817 31.700 0.032 0.000 0.785 138 E N -0.129 120.089 120.200 0.030 0.000 2.047 138 E HA -0.079 4.269 4.350 -0.002 0.000 0.191 138 E C 0.882 177.505 176.600 0.038 0.000 0.987 138 E CA 0.598 57.018 56.400 0.033 0.000 0.799 138 E CB -1.050 28.666 29.700 0.026 0.000 0.752 138 E HN 0.068 nan 8.360 nan 0.000 0.449 142 V N 3.458 123.432 119.914 0.100 0.000 2.307 142 V HA -0.033 4.086 4.120 -0.002 0.000 0.245 142 V C 2.660 178.855 176.094 0.169 0.000 1.045 142 V CA 2.329 64.723 62.300 0.158 0.000 1.024 142 V CB -0.573 31.331 31.823 0.133 0.000 0.651 142 V HN 0.538 nan 8.190 nan 0.000 0.449 143 E N 0.756 121.023 120.200 0.111 0.000 2.077 143 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 143 E C 2.239 178.894 176.600 0.091 0.000 0.989 143 E CA 1.683 58.143 56.400 0.101 0.000 0.800 143 E CB -0.197 29.549 29.700 0.076 0.000 0.746 143 E HN 0.519 nan 8.360 nan 0.000 0.452 144 A N 0.896 123.764 122.820 0.080 0.000 2.019 144 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 144 A C 2.062 179.678 177.584 0.055 0.000 1.164 144 A CA 1.598 53.675 52.037 0.067 0.000 0.644 144 A CB -0.423 18.621 19.000 0.074 0.000 0.805 144 A HN 0.375 nan 8.150 nan 0.000 0.449 145 E N -1.492 118.763 120.200 0.092 0.000 2.072 145 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 145 E C 1.667 178.257 176.600 -0.015 0.000 0.982 145 E CA 0.969 57.434 56.400 0.109 0.000 0.803 145 E CB -0.210 29.644 29.700 0.255 0.000 0.755 145 E HN 0.562 nan 8.360 nan 0.000 0.453 146 F N 1.370 121.137 119.950 -0.306 0.000 2.206 146 F HA -0.030 4.496 4.527 -0.002 0.000 0.298 146 F C 2.350 177.922 175.800 -0.380 0.000 1.090 146 F CA 1.248 58.895 58.000 -0.589 0.000 1.323 146 F CB -0.083 38.534 39.000 -0.637 0.000 1.028 146 F HN -0.077 nan 8.300 nan 0.000 0.492 147 R N 1.184 121.543 120.500 -0.235 0.000 2.081 147 R HA -0.180 4.158 4.340 -0.002 0.000 0.235 147 R C 2.267 178.277 176.300 -0.484 0.000 1.131 147 R CA 1.984 57.847 56.100 -0.394 0.000 0.960 147 R CB -0.679 29.506 30.300 -0.192 0.000 0.856 147 R HN 0.313 nan 8.270 nan 0.000 0.436 148 K N -0.028 120.245 120.400 -0.213 0.000 2.057 148 K HA -0.099 4.219 4.320 -0.002 0.000 0.207 148 K C 2.018 178.506 176.600 -0.187 0.000 1.049 148 K CA 1.542 57.783 56.287 -0.075 0.000 0.931 148 K CB -0.181 32.320 32.500 0.002 0.000 0.714 148 K HN 0.240 nan 8.250 nan 0.000 0.440 149 L N 0.637 121.672 121.223 -0.314 0.000 2.042 149 L HA -0.279 4.060 4.340 -0.002 0.000 0.210 149 L C 2.626 179.194 176.870 -0.504 0.000 1.076 149 L CA 1.288 55.913 54.840 -0.359 0.000 0.749 149 L CB -0.437 41.355 42.059 -0.445 0.000 0.893 149 L HN 0.426 nan 8.230 nan 0.000 0.432 150 C N -1.578 117.244 119.300 -0.798 0.000 2.435 150 C HA -0.158 4.300 4.460 -0.002 0.000 0.279 150 C C 2.614 177.054 174.990 -0.917 0.000 1.321 150 C CA -0.033 58.299 59.018 -1.143 0.000 1.752 150 C CB -0.915 25.971 27.740 -1.422 0.000 1.959 150 C HN 0.445 nan 8.230 nan 0.000 0.500 151 Y N 1.572 121.587 120.300 -0.474 0.000 2.242 151 Y HA -0.090 4.459 4.550 -0.002 0.000 0.291 151 Y C 2.404 178.191 175.900 -0.187 0.000 1.137 151 Y CA 1.027 58.971 58.100 -0.260 0.000 1.181 151 Y CB -0.652 37.722 38.460 -0.143 0.000 0.989 151 Y HN 0.346 nan 8.280 nan 0.000 0.527 152 K N 0.045 120.424 120.400 -0.034 0.000 2.147 152 K HA -0.202 4.116 4.320 -0.002 0.000 0.205 152 K C 2.108 178.682 176.600 -0.044 0.000 1.049 152 K CA 1.478 57.747 56.287 -0.031 0.000 0.936 152 K CB -0.067 32.405 32.500 -0.047 0.000 0.722 152 K HN 0.171 nan 8.250 nan 0.000 0.446 153 K N 0.908 121.235 120.400 -0.122 0.000 2.116 153 K HA -0.075 4.244 4.320 -0.002 0.000 0.203 153 K C 2.065 178.701 176.600 0.059 0.000 1.052 153 K CA 0.392 56.648 56.287 -0.052 0.000 0.952 153 K CB 0.029 32.477 32.500 -0.088 0.000 0.729 153 K HN -0.029 nan 8.250 nan 0.000 0.446 154 L N 2.072 123.340 121.223 0.075 0.000 2.042 154 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 154 L C 2.099 179.042 176.870 0.122 0.000 1.076 154 L CA 1.975 56.962 54.840 0.244 0.000 0.749 154 L CB -0.563 41.682 42.059 0.309 0.000 0.893 154 L HN 0.305 nan 8.230 nan 0.000 0.432 155 E N -0.630 119.624 120.200 0.089 0.000 2.077 155 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 155 E C 1.985 178.630 176.600 0.074 0.000 0.989 155 E CA 1.632 58.080 56.400 0.080 0.000 0.800 155 E CB -0.121 29.615 29.700 0.059 0.000 0.746 155 E HN 0.691 nan 8.360 nan 0.000 0.452 156 E N 0.003 120.238 120.200 0.057 0.000 2.047 156 E HA -0.158 4.190 4.350 -0.002 0.000 0.191 156 E C 2.335 178.966 176.600 0.050 0.000 0.987 156 E CA 1.493 57.923 56.400 0.051 0.000 0.799 156 E CB -0.045 29.677 29.700 0.036 0.000 0.752 156 E HN 0.365 nan 8.360 nan 0.000 0.449 157 V N 0.053 119.998 119.914 0.052 0.000 2.759 157 V HA -0.159 3.960 4.120 -0.002 0.000 0.256 157 V C 2.213 178.307 176.094 0.001 0.000 1.080 157 V CA 1.994 64.312 62.300 0.030 0.000 1.101 157 V CB -0.983 30.861 31.823 0.035 0.000 0.698 157 V HN 0.306 nan 8.190 nan 0.000 0.477 158 T N -3.658 110.892 114.554 -0.007 0.000 3.033 158 T HA 0.445 4.794 4.350 -0.002 0.000 0.248 158 T C 1.859 176.598 174.700 0.065 0.000 1.040 158 T CA 1.141 63.183 62.100 -0.096 0.000 1.133 158 T CB 0.311 69.007 68.868 -0.286 0.000 0.895 158 T HN 1.558 nan 8.240 nan 0.000 0.465 159 G N 0.319 109.213 108.800 0.158 0.000 2.175 159 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.244 159 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.244 159 G C -0.332 174.795 174.900 0.379 0.000 0.982 159 G CA -0.227 45.015 45.100 0.238 0.000 0.641 159 G HN 0.478 nan 8.290 nan 0.000 0.527 160 W N 1.573 122.867 121.300 -0.010 0.000 2.417 160 W HA 0.663 5.322 4.660 -0.003 0.000 0.317 160 W C 0.550 177.042 176.519 -0.044 0.000 1.121 160 W CA -1.733 55.588 57.345 -0.040 0.000 1.208 160 W CB 0.690 30.117 29.460 -0.056 0.000 1.253 160 W HN 0.267 nan 8.180 nan 0.000 0.533 161 E N 2.238 122.507 120.200 0.114 0.000 2.384 161 E HA 0.213 4.561 4.350 -0.002 0.000 0.266 161 E C -1.277 175.346 176.600 0.039 0.000 1.012 161 E CA -0.296 56.130 56.400 0.043 0.000 0.901 161 E CB 0.592 30.281 29.700 -0.018 0.000 0.967 161 E HN 0.364 nan 8.360 nan 0.000 0.435 162 L N 4.209 125.443 121.223 0.019 0.000 2.356 162 L HA 0.329 4.667 4.340 -0.002 0.000 0.277 162 L C -0.423 176.423 176.870 -0.040 0.000 0.996 162 L CA -0.532 54.299 54.840 -0.015 0.000 0.822 162 L CB 1.590 43.637 42.059 -0.019 0.000 1.256 162 L HN 0.617 nan 8.230 nan 0.000 0.413 170 P HA 0.061 nan 4.420 nan 0.000 0.256 170 P C 0.587 177.909 177.300 0.037 0.000 1.173 170 P CA 0.358 63.496 63.100 0.063 0.000 0.768 170 P CB 0.714 32.488 31.700 0.123 0.000 0.758 171 Q N 2.548 122.350 119.800 0.004 0.000 2.352 171 Q HA 0.121 4.459 4.340 -0.002 0.000 0.212 171 Q C -0.260 175.715 176.000 -0.041 0.000 0.888 171 Q CA 0.740 56.535 55.803 -0.014 0.000 0.934 171 Q CB 0.242 28.967 28.738 -0.021 0.000 1.093 171 Q HN 0.511 nan 8.270 nan 0.000 0.523 172 N N -0.817 117.852 118.700 -0.052 0.000 2.240 172 N HA 0.269 5.007 4.740 -0.002 0.000 0.302 172 N C -2.487 172.927 175.510 -0.161 0.000 1.106 172 N CA -1.898 51.088 53.050 -0.107 0.000 0.778 172 N CB 2.117 40.556 38.487 -0.081 0.000 1.431 172 N HN -0.222 nan 8.380 nan 0.000 0.479 173 P HA -0.160 nan 4.420 nan 0.000 0.216 173 P C 1.280 178.373 177.300 -0.344 0.000 1.150 173 P CA 0.667 63.281 63.100 -0.811 0.000 0.837 173 P CB 0.294 31.144 31.700 -1.418 0.000 0.786 174 L N -0.297 120.920 121.223 -0.010 0.000 2.056 174 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 174 L C 1.819 178.718 176.870 0.049 0.000 1.078 174 L CA 1.902 56.813 54.840 0.119 0.000 0.749 174 L CB -1.399 40.757 42.059 0.163 0.000 0.901 174 L HN -0.063 nan 8.230 nan 0.000 0.433 175 N N -0.267 118.435 118.700 0.004 0.000 2.223 175 N HA -0.145 4.594 4.740 -0.002 0.000 0.185 175 N C 1.745 177.293 175.510 0.063 0.000 1.016 175 N CA 1.357 54.404 53.050 -0.004 0.000 0.863 175 N CB -0.086 38.387 38.487 -0.023 0.000 0.983 175 N HN 0.505 nan 8.380 nan 0.000 0.429 176 A N 1.632 124.512 122.820 0.100 0.000 1.873 176 A HA -0.047 4.271 4.320 -0.002 0.000 0.215 176 A C 2.397 180.103 177.584 0.204 0.000 1.186 176 A CA 0.774 52.929 52.037 0.197 0.000 0.616 176 A CB -0.710 18.465 19.000 0.292 0.000 0.823 176 A HN 0.154 nan 8.150 nan 0.000 0.442 177 L N -0.506 120.843 121.223 0.211 0.000 2.012 177 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 177 L C 2.546 179.440 176.870 0.040 0.000 1.073 177 L CA 1.481 56.381 54.840 0.099 0.000 0.748 177 L CB -0.519 41.639 42.059 0.165 0.000 0.891 177 L HN 0.410 nan 8.230 nan 0.000 0.431 178 I N -0.945 119.681 120.570 0.092 0.000 2.163 178 I HA -0.309 3.859 4.170 -0.002 0.000 0.243 178 I C 2.632 178.817 176.117 0.113 0.000 1.085 178 I CA 1.338 62.706 61.300 0.114 0.000 1.347 178 I CB -0.317 37.734 38.000 0.086 0.000 1.044 178 I HN 0.175 nan 8.210 nan 0.000 0.408 179 S N 0.566 116.337 115.700 0.118 0.000 2.368 179 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 179 S C 1.874 176.575 174.600 0.168 0.000 1.030 179 S CA 1.395 59.677 58.200 0.136 0.000 0.999 179 S CB -0.461 62.841 63.200 0.170 0.000 0.844 179 S HN 0.364 nan 8.310 nan 0.000 0.459 180 F N 2.454 122.401 119.950 -0.005 0.000 2.102 180 F HA -0.000 4.525 4.527 -0.003 0.000 0.298 180 F C 2.345 178.071 175.800 -0.123 0.000 1.105 180 F CA 1.298 59.264 58.000 -0.057 0.000 1.239 180 F CB -1.084 37.783 39.000 -0.223 0.000 0.991 180 F HN 0.219 nan 8.300 nan 0.000 0.474 181 G N -0.108 108.602 108.800 -0.151 0.000 2.418 181 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.217 181 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.217 181 G C 1.564 176.480 174.900 0.025 0.000 1.158 181 G CA 0.952 46.019 45.100 -0.055 0.000 0.771 181 G HN 0.322 nan 8.290 nan 0.000 0.545 182 N N 0.849 119.588 118.700 0.065 0.000 2.120 182 N HA -0.062 4.676 4.740 -0.002 0.000 0.188 182 N C 2.523 178.041 175.510 0.012 0.000 1.024 182 N CA 1.283 54.382 53.050 0.081 0.000 0.852 182 N CB -0.368 38.171 38.487 0.088 0.000 1.003 182 N HN 0.212 nan 8.380 nan 0.000 0.424 183 S N 0.776 116.453 115.700 -0.037 0.000 2.368 183 S HA 0.076 4.544 4.470 -0.002 0.000 0.224 183 S C 2.060 176.614 174.600 -0.077 0.000 1.029 183 S CA 0.436 58.578 58.200 -0.097 0.000 0.988 183 S CB -0.156 63.051 63.200 0.012 0.000 0.838 183 S HN 0.242 nan 8.310 nan 0.000 0.462 184 L N 1.051 122.183 121.223 -0.151 0.000 2.079 184 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 184 L C 2.597 179.395 176.870 -0.119 0.000 1.081 184 L CA 1.205 55.876 54.840 -0.282 0.000 0.752 184 L CB -1.037 40.421 42.059 -1.002 0.000 0.896 184 L HN 0.329 nan 8.230 nan 0.000 0.433 185 T N -1.537 113.001 114.554 -0.026 0.000 2.812 185 T HA -0.227 4.121 4.350 -0.002 0.000 0.264 185 T C 1.673 176.378 174.700 0.008 0.000 1.042 185 T CA 1.219 63.353 62.100 0.057 0.000 1.140 185 T CB -0.359 68.605 68.868 0.160 0.000 0.870 185 T HN 0.321 nan 8.240 nan 0.000 0.445 186 Y N 2.274 122.489 120.300 -0.143 0.000 2.165 186 Y HA -0.070 4.478 4.550 -0.003 0.000 0.286 186 Y C 2.475 178.210 175.900 -0.274 0.000 1.155 186 Y CA 1.010 58.991 58.100 -0.198 0.000 1.164 186 Y CB -0.697 37.606 38.460 -0.262 0.000 0.978 186 Y HN 0.171 nan 8.280 nan 0.000 0.513 187 A N 0.214 122.806 122.820 -0.380 0.000 1.873 187 A HA -0.170 4.148 4.320 -0.002 0.000 0.215 187 A C 2.183 179.460 177.584 -0.511 0.000 1.186 187 A CA 1.918 53.523 52.037 -0.720 0.000 0.616 187 A CB -0.731 17.765 19.000 -0.840 0.000 0.823 187 A HN 0.411 nan 8.150 nan 0.000 0.442 188 K N -0.132 120.202 120.400 -0.110 0.000 2.057 188 K HA -0.071 4.247 4.320 -0.002 0.000 0.207 188 K C 1.667 178.190 176.600 -0.128 0.000 1.049 188 K CA 1.826 58.135 56.287 0.037 0.000 0.931 188 K CB -0.651 31.899 32.500 0.083 0.000 0.714 188 K HN 0.181 nan 8.250 nan 0.000 0.440 189 V N 0.881 120.673 119.914 -0.204 0.000 2.358 189 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 189 V C 2.207 178.173 176.094 -0.214 0.000 1.047 189 V CA 1.572 63.745 62.300 -0.211 0.000 1.035 189 V CB -0.504 31.218 31.823 -0.168 0.000 0.658 189 V HN 0.344 nan 8.190 nan 0.000 0.452 190 L N 1.494 122.526 121.223 -0.319 0.000 2.042 190 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 190 L C 2.332 179.138 176.870 -0.107 0.000 1.076 190 L CA 2.491 57.140 54.840 -0.318 0.000 0.749 190 L CB -1.355 40.399 42.059 -0.508 0.000 0.893 190 L HN 0.275 nan 8.230 nan 0.000 0.432 191 G N -1.307 107.459 108.800 -0.056 0.000 2.422 191 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 191 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 191 G C 1.432 176.344 174.900 0.020 0.000 1.146 191 G CA 0.602 45.712 45.100 0.018 0.000 0.769 191 G HN 0.416 nan 8.290 nan 0.000 0.547 192 E N 0.427 120.605 120.200 -0.035 0.000 2.107 192 E HA 0.005 4.353 4.350 -0.002 0.000 0.191 192 E C 2.585 179.152 176.600 -0.055 0.000 0.982 192 E CA 0.278 56.651 56.400 -0.046 0.000 0.809 192 E CB -0.180 29.463 29.700 -0.095 0.000 0.756 192 E HN 0.518 nan 8.360 nan 0.000 0.459 193 I N 0.401 120.933 120.570 -0.064 0.000 2.286 193 I HA -0.286 3.882 4.170 -0.002 0.000 0.248 193 I C 2.413 178.506 176.117 -0.039 0.000 1.115 193 I CA 0.933 62.190 61.300 -0.072 0.000 1.392 193 I CB -0.313 37.636 38.000 -0.084 0.000 1.065 193 I HN 0.067 nan 8.210 nan 0.000 0.418 194 Y N 2.384 122.630 120.300 -0.089 0.000 2.165 194 Y HA -0.279 4.270 4.550 -0.002 0.000 0.286 194 Y C 2.233 178.043 175.900 -0.150 0.000 1.155 194 Y CA 1.697 59.699 58.100 -0.162 0.000 1.164 194 Y CB -0.233 38.003 38.460 -0.373 0.000 0.978 194 Y HN 0.024 nan 8.280 nan 0.000 0.513 195 K N 0.130 120.422 120.400 -0.179 0.000 2.504 195 K HA -0.010 4.309 4.320 -0.002 0.000 0.195 195 K C 0.949 177.457 176.600 -0.154 0.000 1.036 195 K CA 0.919 57.096 56.287 -0.183 0.000 0.984 195 K CB -0.276 32.213 32.500 -0.018 0.000 0.788 195 K HN 0.420 nan 8.250 nan 0.000 0.488 196 T N -2.652 111.802 114.554 -0.167 0.000 2.922 196 T HA 0.139 4.487 4.350 -0.002 0.000 0.281 196 T C 0.907 175.523 174.700 -0.140 0.000 1.005 196 T CA -0.799 61.220 62.100 -0.134 0.000 0.982 196 T CB 1.375 70.080 68.868 -0.272 0.000 1.158 196 T HN -0.036 nan 8.240 nan 0.000 0.566 197 Q N -0.386 119.363 119.800 -0.086 0.000 2.425 197 Q HA 0.271 4.609 4.340 -0.002 0.000 0.204 197 Q C 0.150 176.116 176.000 -0.058 0.000 0.933 197 Q CA -0.015 55.752 55.803 -0.060 0.000 0.939 197 Q CB -0.228 28.507 28.738 -0.005 0.000 1.044 197 Q HN 0.512 nan 8.270 nan 0.000 0.513 198 L N 1.996 123.170 121.223 -0.082 0.000 2.456 198 L HA 0.041 4.379 4.340 -0.002 0.000 0.272 198 L C 0.543 177.393 176.870 -0.034 0.000 1.189 198 L CA -0.230 54.576 54.840 -0.056 0.000 0.846 198 L CB 0.187 42.200 42.059 -0.076 0.000 1.111 198 L HN 0.139 nan 8.230 nan 0.000 0.475 199 N N 5.123 123.813 118.700 -0.017 0.000 2.444 199 N HA 0.159 4.897 4.740 -0.002 0.000 0.271 199 N C -1.805 173.691 175.510 -0.023 0.000 1.069 199 N CA -1.588 51.458 53.050 -0.008 0.000 0.965 199 N CB 1.785 40.269 38.487 -0.005 0.000 1.092 199 N HN 0.338 nan 8.380 nan 0.000 0.476 200 P HA -0.036 nan 4.420 nan 0.000 0.237 200 P C 0.823 178.168 177.300 0.075 0.000 1.178 200 P CA 0.904 63.978 63.100 -0.043 0.000 0.766 200 P CB 0.088 31.620 31.700 -0.279 0.000 0.876 201 T N -3.870 110.709 114.554 0.041 0.000 3.060 201 T HA 0.145 4.493 4.350 -0.002 0.000 0.249 201 T C 0.647 175.277 174.700 -0.117 0.000 1.079 201 T CA -0.073 62.018 62.100 -0.015 0.000 1.013 201 T CB -0.464 68.375 68.868 -0.049 0.000 0.975 201 T HN -0.190 nan 8.240 nan 0.000 0.518 202 V N 3.511 123.341 119.914 -0.139 0.000 2.333 202 V HA 0.602 4.720 4.120 -0.002 0.000 0.274 202 V C 0.254 176.123 176.094 -0.375 0.000 1.028 202 V CA -0.632 61.512 62.300 -0.261 0.000 0.851 202 V CB 0.612 32.324 31.823 -0.185 0.000 1.000 202 V HN 0.683 nan 8.190 nan 0.000 0.456 203 S N 3.635 119.050 115.700 -0.476 0.000 2.751 203 S HA 0.733 5.201 4.470 -0.002 0.000 0.310 203 S C -0.223 173.965 174.600 -0.687 0.000 1.128 203 S CA -0.589 57.320 58.200 -0.485 0.000 0.931 203 S CB 1.616 64.749 63.200 -0.113 0.000 1.177 203 S HN 0.423 nan 8.310 nan 0.000 0.530 204 Y N -1.350 119.154 120.300 0.341 0.000 2.572 204 Y HA 0.372 4.921 4.550 -0.002 0.000 0.274 204 Y C 1.588 177.663 175.900 0.292 0.000 1.135 204 Y CA -0.413 57.903 58.100 0.360 0.000 1.230 204 Y CB -0.247 38.406 38.460 0.321 0.000 1.293 204 Y HN 0.513 nan 8.280 nan 0.000 0.501 205 L N 0.024 121.497 121.223 0.417 0.000 2.115 205 L HA 0.213 4.551 4.340 -0.002 0.000 0.200 205 L C 0.191 177.105 176.870 0.073 0.000 1.094 205 L CA 1.349 56.317 54.840 0.213 0.000 0.769 205 L CB -0.745 41.421 42.059 0.178 0.000 0.931 205 L HN 0.077 nan 8.230 nan 0.000 0.455 206 H N 0.828 119.973 119.070 0.125 0.000 2.629 206 H HA 0.239 4.793 4.556 -0.002 0.000 0.357 206 H C -0.097 175.268 175.328 0.061 0.000 1.121 206 H CA -0.513 55.579 56.048 0.074 0.000 1.406 206 H CB 0.234 30.017 29.762 0.035 0.000 1.456 206 H HN 0.195 nan 8.280 nan 0.000 0.579 207 E N 3.032 123.337 120.200 0.174 0.000 2.392 207 E HA 0.045 4.394 4.350 -0.002 0.000 0.264 207 E C -2.108 174.499 176.600 0.013 0.000 1.024 207 E CA -1.876 54.590 56.400 0.109 0.000 0.903 207 E CB 0.220 29.977 29.700 0.095 0.000 0.963 207 E HN 0.468 nan 8.360 nan 0.000 0.432 208 P HA -0.058 nan 4.420 nan 0.000 0.245 208 P C -0.290 176.935 177.300 -0.125 0.000 1.670 208 P CA 0.399 63.386 63.100 -0.188 0.000 1.146 208 P CB -0.421 31.048 31.700 -0.384 0.000 1.954 213 F N 2.145 122.143 119.950 0.079 0.000 2.359 213 F HA 0.244 4.770 4.527 -0.003 0.000 0.355 213 F C 1.647 177.448 175.800 0.002 0.000 1.132 213 F CA -0.216 57.774 58.000 -0.017 0.000 1.246 213 F CB 1.136 40.067 39.000 -0.114 0.000 1.569 213 F HN 0.381 nan 8.300 nan 0.000 0.561 214 S N 1.123 116.858 115.700 0.060 0.000 2.402 214 S HA -0.218 4.250 4.470 -0.002 0.000 0.233 214 S C 2.151 176.738 174.600 -0.022 0.000 1.030 214 S CA 1.096 59.289 58.200 -0.011 0.000 1.003 214 S CB -0.201 62.972 63.200 -0.045 0.000 0.813 214 S HN 0.593 nan 8.310 nan 0.000 0.477 215 L N 1.229 122.439 121.223 -0.021 0.000 2.093 215 L HA 0.059 4.397 4.340 -0.002 0.000 0.208 215 L C 2.365 179.186 176.870 -0.080 0.000 1.085 215 L CA 1.570 56.373 54.840 -0.061 0.000 0.755 215 L CB -0.937 41.091 42.059 -0.051 0.000 0.904 215 L HN 0.244 nan 8.230 nan 0.000 0.435 216 S N -0.970 114.698 115.700 -0.054 0.000 2.368 216 S HA -0.132 4.336 4.470 -0.002 0.000 0.224 216 S C 2.026 176.633 174.600 0.013 0.000 1.029 216 S CA 1.361 59.497 58.200 -0.107 0.000 0.988 216 S CB -0.329 62.647 63.200 -0.374 0.000 0.838 216 S HN 0.488 nan 8.310 nan 0.000 0.462 217 L N 0.974 122.239 121.223 0.069 0.000 2.012 217 L HA -0.155 4.183 4.340 -0.002 0.000 0.210 217 L C 2.368 179.181 176.870 -0.094 0.000 1.073 217 L CA 1.689 56.469 54.840 -0.100 0.000 0.748 217 L CB -0.821 40.909 42.059 -0.548 0.000 0.891 217 L HN 0.271 nan 8.230 nan 0.000 0.431 218 D N -0.239 120.106 120.400 -0.091 0.000 2.087 218 D HA -0.163 4.476 4.640 -0.002 0.000 0.192 218 D C 2.283 178.274 176.300 -0.515 0.000 0.993 218 D CA 1.237 55.079 54.000 -0.263 0.000 0.828 218 D CB -0.300 40.157 40.800 -0.570 0.000 0.968 218 D HN 0.012 nan 8.370 nan 0.000 0.448 219 V N 0.943 120.599 119.914 -0.430 0.000 2.407 219 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 219 V C 2.360 178.534 176.094 0.133 0.000 1.055 219 V CA 1.691 63.897 62.300 -0.156 0.000 1.049 219 V CB -0.806 31.011 31.823 -0.011 0.000 0.662 219 V HN 0.217 nan 8.190 nan 0.000 0.455 220 A N -0.512 122.375 122.820 0.112 0.000 2.019 220 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 220 A C 2.158 179.874 177.584 0.219 0.000 1.164 220 A CA 1.371 53.535 52.037 0.212 0.000 0.644 220 A CB -0.350 18.748 19.000 0.163 0.000 0.805 220 A HN 0.541 nan 8.150 nan 0.000 0.449 221 E N -0.055 120.235 120.200 0.150 0.000 2.118 221 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 221 E C 2.068 178.751 176.600 0.139 0.000 0.992 221 E CA 1.423 57.918 56.400 0.159 0.000 0.804 221 E CB -0.459 29.339 29.700 0.162 0.000 0.741 221 E HN 0.456 nan 8.360 nan 0.000 0.458 222 V N 0.177 120.153 119.914 0.104 0.000 2.548 222 V HA -0.167 3.951 4.120 -0.002 0.000 0.249 222 V C 1.812 177.790 176.094 -0.194 0.000 1.055 222 V CA 1.361 63.632 62.300 -0.049 0.000 1.065 222 V CB -0.438 31.304 31.823 -0.135 0.000 0.681 222 V HN 0.109 nan 8.190 nan 0.000 0.462 223 F N -0.217 119.847 119.950 0.190 0.000 2.582 223 F HA 0.166 4.692 4.527 -0.002 0.000 0.290 223 F C 2.175 178.150 175.800 0.291 0.000 1.115 223 F CA 0.343 58.496 58.000 0.255 0.000 1.445 223 F CB -0.278 38.924 39.000 0.336 0.000 1.126 223 F HN -0.063 nan 8.300 nan 0.000 0.574 224 K N 0.366 120.998 120.400 0.386 0.000 2.127 224 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 224 K C -0.762 175.996 176.600 0.264 0.000 1.047 224 K CA 1.786 58.272 56.287 0.331 0.000 0.927 224 K CB -1.379 31.273 32.500 0.253 0.000 0.716 224 K HN 0.211 nan 8.250 nan 0.000 0.450 225 P HA -0.144 nan 4.420 nan 0.000 0.218 225 P C 1.044 178.375 177.300 0.051 0.000 1.149 225 P CA 0.988 64.168 63.100 0.134 0.000 0.817 225 P CB 0.092 31.871 31.700 0.131 0.000 0.785 226 I N -2.393 118.169 120.570 -0.015 0.000 2.339 226 I HA -0.065 4.103 4.170 -0.002 0.000 0.245 226 I C 1.907 177.859 176.117 -0.275 0.000 1.096 226 I CA 1.339 62.472 61.300 -0.278 0.000 1.408 226 I CB -1.611 36.015 38.000 -0.622 0.000 1.092 226 I HN -0.085 nan 8.210 nan 0.000 0.423 227 F N -0.079 119.909 119.950 0.062 0.000 2.664 227 F HA 0.050 4.575 4.527 -0.002 0.000 0.296 227 F C 2.007 177.956 175.800 0.247 0.000 1.125 227 F CA 0.403 58.471 58.000 0.112 0.000 1.444 227 F CB -0.244 38.877 39.000 0.202 0.000 1.114 227 F HN -0.207 nan 8.300 nan 0.000 0.576 228 V N -0.884 119.256 119.914 0.376 0.000 3.405 228 V HA -0.032 4.087 4.120 -0.002 0.000 0.211 228 V C 1.451 177.702 176.094 0.261 0.000 1.151 228 V CA 0.606 63.133 62.300 0.378 0.000 1.323 228 V CB -0.689 31.334 31.823 0.333 0.000 1.357 228 V HN -0.093 nan 8.190 nan 0.000 0.506 229 D N 1.203 121.725 120.400 0.204 0.000 2.127 229 D HA -0.250 4.389 4.640 -0.002 0.000 0.190 229 D C 1.906 178.193 176.300 -0.022 0.000 1.000 229 D CA 2.132 56.209 54.000 0.129 0.000 0.839 229 D CB -0.308 40.578 40.800 0.143 0.000 0.955 229 D HN 0.395 nan 8.370 nan 0.000 0.446 230 N N -0.230 118.428 118.700 -0.070 0.000 2.120 230 N HA -0.078 4.660 4.740 -0.002 0.000 0.188 230 N C 1.668 177.134 175.510 -0.074 0.000 1.024 230 N CA 0.595 53.574 53.050 -0.119 0.000 0.852 230 N CB -0.190 38.240 38.487 -0.094 0.000 1.003 230 N HN 0.159 nan 8.380 nan 0.000 0.424 231 L N -0.033 121.176 121.223 -0.023 0.000 2.056 231 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 231 L C 1.954 178.839 176.870 0.024 0.000 1.078 231 L CA 0.875 55.693 54.840 -0.037 0.000 0.749 231 L CB -0.225 41.804 42.059 -0.050 0.000 0.901 231 L HN 0.259 nan 8.230 nan 0.000 0.433 232 I N -0.219 120.428 120.570 0.130 0.000 2.226 232 I HA -0.362 3.806 4.170 -0.002 0.000 0.245 232 I C 2.383 178.481 176.117 -0.031 0.000 1.100 232 I CA 1.479 62.854 61.300 0.126 0.000 1.374 232 I CB -0.171 37.918 38.000 0.148 0.000 1.057 232 I HN 0.224 nan 8.210 nan 0.000 0.413 233 I N 0.323 120.856 120.570 -0.061 0.000 2.163 233 I HA -0.334 3.834 4.170 -0.002 0.000 0.243 233 I C 2.815 178.870 176.117 -0.104 0.000 1.085 233 I CA 1.451 62.684 61.300 -0.111 0.000 1.347 233 I CB -0.437 37.476 38.000 -0.146 0.000 1.044 233 I HN 0.203 nan 8.210 nan 0.000 0.408 234 R N 1.246 121.694 120.500 -0.087 0.000 2.081 234 R HA -0.150 4.188 4.340 -0.002 0.000 0.235 234 R C 2.345 178.605 176.300 -0.066 0.000 1.131 234 R CA 1.356 57.411 56.100 -0.075 0.000 0.960 234 R CB -0.190 30.065 30.300 -0.075 0.000 0.856 234 R HN 0.317 nan 8.270 nan 0.000 0.436 235 L N 0.331 121.518 121.223 -0.060 0.000 2.083 235 L HA -0.177 4.161 4.340 -0.002 0.000 0.209 235 L C 2.405 179.251 176.870 -0.040 0.000 1.083 235 L CA 1.221 56.036 54.840 -0.041 0.000 0.752 235 L CB -0.267 41.789 42.059 -0.005 0.000 0.899 235 L HN 0.272 nan 8.230 nan 0.000 0.433 236 I N -0.910 119.590 120.570 -0.116 0.000 2.277 236 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 236 I C 2.555 178.623 176.117 -0.082 0.000 1.094 236 I CA 1.076 62.263 61.300 -0.189 0.000 1.393 236 I CB -0.216 37.452 38.000 -0.554 0.000 1.078 236 I HN 0.306 nan 8.210 nan 0.000 0.417 237 Q N 0.578 120.327 119.800 -0.085 0.000 2.224 237 Q HA -0.172 4.167 4.340 -0.002 0.000 0.203 237 Q C 1.280 177.274 176.000 -0.009 0.000 0.970 237 Q CA 1.072 56.852 55.803 -0.039 0.000 0.865 237 Q CB -0.060 28.648 28.738 -0.049 0.000 0.922 237 Q HN 0.572 nan 8.270 nan 0.000 0.445 238 E N 0.437 120.629 120.200 -0.013 0.000 2.465 238 E HA 0.050 4.399 4.350 -0.002 0.000 0.191 238 E C -0.440 176.174 176.600 0.023 0.000 1.053 238 E CA -0.227 56.173 56.400 -0.001 0.000 0.869 238 E CB -0.005 29.685 29.700 -0.016 0.000 0.977 238 E HN 0.358 nan 8.360 nan 0.000 0.483 239 N N 0.987 119.715 118.700 0.047 0.000 2.747 239 N HA -0.187 4.551 4.740 -0.002 0.000 0.249 239 N C 0.680 176.252 175.510 0.103 0.000 1.107 239 N CA 0.044 53.149 53.050 0.092 0.000 0.707 239 N CB -0.292 38.244 38.487 0.081 0.000 1.054 239 N HN 0.078 nan 8.380 nan 0.000 0.555 240 K N 0.050 120.493 120.400 0.072 0.000 2.211 240 K HA 0.178 4.497 4.320 -0.002 0.000 0.201 240 K C 0.786 177.433 176.600 0.079 0.000 1.052 240 K CA 0.717 57.033 56.287 0.049 0.000 0.973 240 K CB 0.638 33.126 32.500 -0.020 0.000 0.766 240 K HN 0.279 nan 8.250 nan 0.000 0.466 241 I N 2.956 123.612 120.570 0.143 0.000 2.406 241 I HA 0.133 4.301 4.170 -0.002 0.000 0.290 241 I C -0.518 175.947 176.117 0.580 0.000 0.999 241 I CA -0.840 60.631 61.300 0.286 0.000 1.124 241 I CB 1.568 39.690 38.000 0.203 0.000 1.289 241 I HN 0.137 nan 8.210 nan 0.000 0.441 242 D N 4.889 125.772 120.400 0.805 0.000 2.732 242 D HA 0.340 4.979 4.640 -0.002 0.000 0.292 242 D C 0.415 176.994 176.300 0.465 0.000 1.135 242 D CA -0.569 53.804 54.000 0.621 0.000 1.071 242 D CB 0.867 41.842 40.800 0.292 0.000 1.457 242 D HN -0.031 nan 8.370 nan 0.000 0.547 243 K N -0.953 119.512 120.400 0.108 0.000 2.281 243 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 243 K C 1.727 178.347 176.600 0.034 0.000 1.046 243 K CA 1.856 58.126 56.287 -0.029 0.000 0.938 243 K CB -0.746 31.621 32.500 -0.222 0.000 0.737 243 K HN 0.668 nan 8.250 nan 0.000 0.458 244 T N -2.231 112.263 114.554 -0.100 0.000 3.118 244 T HA -0.047 4.301 4.350 -0.002 0.000 0.260 244 T C 1.054 175.585 174.700 -0.282 0.000 1.139 244 T CA 0.596 62.572 62.100 -0.207 0.000 1.085 244 T CB -0.206 68.491 68.868 -0.285 0.000 0.934 244 T HN 0.170 nan 8.240 nan 0.000 0.518 245 H N -0.085 118.947 119.070 -0.063 0.000 2.526 245 H HA 0.394 4.949 4.556 -0.003 0.000 0.274 245 H C -0.559 174.346 175.328 -0.705 0.000 0.999 245 H CA -0.360 55.477 56.048 -0.352 0.000 1.157 245 H CB -0.148 29.373 29.762 -0.401 0.000 1.407 245 H HN 0.434 nan 8.280 nan 0.000 0.568 246 F N -0.427 119.471 119.950 -0.086 0.000 2.593 246 F HA 0.466 4.992 4.527 -0.002 0.000 0.320 246 F C 0.272 175.881 175.800 -0.318 0.000 1.060 246 F CA -0.787 57.089 58.000 -0.207 0.000 0.940 246 F CB 1.970 40.878 39.000 -0.154 0.000 1.268 246 F HN -0.326 nan 8.300 nan 0.000 0.475 247 S N -0.227 115.246 115.700 -0.379 0.000 2.569 247 S HA 0.722 5.191 4.470 -0.002 0.000 0.280 247 S C -1.146 173.204 174.600 -0.417 0.000 1.111 247 S CA -0.835 57.099 58.200 -0.442 0.000 0.887 247 S CB 2.174 65.012 63.200 -0.603 0.000 1.095 247 S HN 0.506 nan 8.310 nan 0.000 0.476 248 T N 2.629 117.098 114.554 -0.141 0.000 2.847 248 T HA 0.488 4.836 4.350 -0.002 0.000 0.291 248 T C -1.110 173.661 174.700 0.118 0.000 0.998 248 T CA -0.638 61.465 62.100 0.004 0.000 0.967 248 T CB 0.861 69.724 68.868 -0.009 0.000 0.954 248 T HN 0.567 nan 8.240 nan 0.000 0.441 249 E N 2.354 122.722 120.200 0.280 0.000 2.263 249 E HA 0.417 4.766 4.350 -0.002 0.000 0.268 249 E C -0.743 175.999 176.600 0.236 0.000 0.884 249 E CA -1.037 55.545 56.400 0.304 0.000 0.766 249 E CB 1.812 31.819 29.700 0.512 0.000 1.196 249 E HN 0.331 nan 8.360 nan 0.000 0.416 250 L N 2.074 123.382 121.223 0.142 0.000 3.678 250 L HA -0.287 4.052 4.340 -0.002 0.000 0.425 250 L C 0.058 176.960 176.870 0.054 0.000 1.240 250 L CA 1.296 56.188 54.840 0.087 0.000 0.876 250 L CB -2.828 39.285 42.059 0.091 0.000 1.766 250 L HN 0.953 nan 8.230 nan 0.000 0.917 254 F N 1.044 121.109 119.950 0.192 0.000 2.645 254 F HA 0.863 5.389 4.527 -0.002 0.000 0.310 254 F C -1.468 174.446 175.800 0.189 0.000 1.102 254 F CA -1.747 56.377 58.000 0.208 0.000 0.952 254 F CB 0.792 39.933 39.000 0.235 0.000 1.326 254 F HN 0.455 nan 8.300 nan 0.000 0.456 255 L N 3.966 125.308 121.223 0.198 0.000 2.410 255 L HA 0.291 4.630 4.340 -0.002 0.000 0.273 255 L C -0.128 176.641 176.870 -0.168 0.000 1.144 255 L CA 0.046 54.735 54.840 -0.253 0.000 0.863 255 L CB -0.207 41.557 42.059 -0.492 0.000 1.140 255 L HN 0.896 nan 8.230 nan 0.000 0.463 256 N N 2.329 120.845 118.700 -0.307 0.000 2.443 256 N HA 0.105 4.843 4.740 -0.002 0.000 0.294 256 N C 0.680 176.085 175.510 -0.174 0.000 1.289 256 N CA 0.025 52.985 53.050 -0.150 0.000 0.966 256 N CB -0.070 38.301 38.487 -0.194 0.000 1.122 256 N HN 0.642 nan 8.380 nan 0.000 0.569 257 E N -0.898 119.236 120.200 -0.109 0.000 2.038 257 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 257 E C 1.577 178.098 176.600 -0.131 0.000 1.000 257 E CA 1.224 57.556 56.400 -0.114 0.000 0.803 257 E CB -0.051 29.617 29.700 -0.053 0.000 0.750 257 E HN 0.525 nan 8.360 nan 0.000 0.448 258 I N 0.801 121.321 120.570 -0.082 0.000 2.252 258 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 258 I C 2.588 178.642 176.117 -0.104 0.000 1.102 258 I CA 1.460 62.734 61.300 -0.044 0.000 1.385 258 I CB -1.749 36.282 38.000 0.051 0.000 1.064 258 I HN 0.240 nan 8.210 nan 0.000 0.414 259 G N 0.561 109.281 108.800 -0.134 0.000 2.408 259 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 259 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 259 G C 1.910 176.581 174.900 -0.382 0.000 1.150 259 G CA 0.605 45.486 45.100 -0.366 0.000 0.776 259 G HN 0.296 nan 8.290 nan 0.000 0.542 260 R N 0.558 120.822 120.500 -0.393 0.000 2.091 260 R HA -0.049 4.289 4.340 -0.002 0.000 0.238 260 R C 2.437 178.546 176.300 -0.319 0.000 1.136 260 R CA 1.597 57.420 56.100 -0.461 0.000 0.959 260 R CB -0.188 29.811 30.300 -0.502 0.000 0.856 260 R HN 0.284 nan 8.270 nan 0.000 0.437 261 K N -0.396 119.837 120.400 -0.278 0.000 2.097 261 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 261 K C 1.993 178.461 176.600 -0.221 0.000 1.050 261 K CA 1.255 57.395 56.287 -0.245 0.000 0.938 261 K CB 0.071 32.462 32.500 -0.182 0.000 0.718 261 K HN 0.031 nan 8.250 nan 0.000 0.442 262 V N 0.963 120.739 119.914 -0.230 0.000 2.295 262 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 262 V C 1.941 177.929 176.094 -0.177 0.000 1.049 262 V CA 1.666 63.828 62.300 -0.230 0.000 1.024 262 V CB -0.442 31.158 31.823 -0.371 0.000 0.648 262 V HN 0.204 nan 8.190 nan 0.000 0.447 263 F N 0.077 119.883 119.950 -0.240 0.000 2.134 263 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 263 F C 2.090 177.821 175.800 -0.116 0.000 1.097 263 F CA 1.601 59.526 58.000 -0.125 0.000 1.264 263 F CB -0.151 38.826 39.000 -0.037 0.000 1.001 263 F HN 0.006 nan 8.300 nan 0.000 0.479 264 L N -0.058 121.111 121.223 -0.091 0.000 2.083 264 L HA -0.243 4.096 4.340 -0.002 0.000 0.209 264 L C 2.497 179.129 176.870 -0.397 0.000 1.083 264 L CA 1.586 56.226 54.840 -0.333 0.000 0.752 264 L CB -0.674 41.042 42.059 -0.571 0.000 0.899 264 L HN 0.087 nan 8.230 nan 0.000 0.433 265 K N 0.036 120.242 120.400 -0.323 0.000 2.097 265 K HA -0.156 4.162 4.320 -0.002 0.000 0.205 265 K C 2.149 178.609 176.600 -0.233 0.000 1.050 265 K CA 1.240 57.370 56.287 -0.263 0.000 0.938 265 K CB -0.044 32.338 32.500 -0.197 0.000 0.718 265 K HN 0.281 nan 8.250 nan 0.000 0.442 266 A N 0.445 123.102 122.820 -0.272 0.000 1.898 266 A HA -0.145 4.173 4.320 -0.002 0.000 0.216 266 A C 1.961 179.375 177.584 -0.283 0.000 1.181 266 A CA 1.123 52.985 52.037 -0.290 0.000 0.620 266 A CB -0.718 18.057 19.000 -0.375 0.000 0.819 266 A HN 0.467 nan 8.150 nan 0.000 0.442 267 F N 1.307 120.959 119.950 -0.497 0.000 2.102 267 F HA -0.203 4.322 4.527 -0.002 0.000 0.298 267 F C 1.983 177.679 175.800 -0.175 0.000 1.105 267 F CA 2.114 59.910 58.000 -0.340 0.000 1.239 267 F CB -0.335 38.462 39.000 -0.340 0.000 0.991 267 F HN 0.333 nan 8.300 nan 0.000 0.474 268 N N 0.216 118.851 118.700 -0.109 0.000 2.188 268 N HA -0.169 4.570 4.740 -0.002 0.000 0.184 268 N C 1.675 177.116 175.510 -0.116 0.000 1.018 268 N CA 1.631 54.627 53.050 -0.090 0.000 0.858 268 N CB -0.203 38.244 38.487 -0.067 0.000 0.989 268 N HN 0.442 nan 8.380 nan 0.000 0.426 269 E N -0.437 119.679 120.200 -0.141 0.000 2.153 269 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 269 E C 1.677 178.181 176.600 -0.160 0.000 0.988 269 E CA 0.645 56.972 56.400 -0.122 0.000 0.811 269 E CB -0.089 29.537 29.700 -0.123 0.000 0.746 269 E HN 0.319 nan 8.360 nan 0.000 0.466 270 L N 0.908 121.986 121.223 -0.241 0.000 2.072 270 L HA -0.099 4.240 4.340 -0.002 0.000 0.205 270 L C 2.020 178.707 176.870 -0.304 0.000 1.079 270 L CA 1.348 55.968 54.840 -0.366 0.000 0.752 270 L CB -0.290 41.503 42.059 -0.443 0.000 0.906 270 L HN 0.106 nan 8.230 nan 0.000 0.436 271 L N -0.544 120.578 121.223 -0.168 0.000 2.079 271 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 271 L C 2.232 179.126 176.870 0.040 0.000 1.081 271 L CA 1.660 56.497 54.840 -0.005 0.000 0.752 271 L CB -0.350 41.624 42.059 -0.141 0.000 0.896 271 L HN 0.412 nan 8.230 nan 0.000 0.433 272 E N -1.509 118.689 120.200 -0.004 0.000 2.478 272 E HA 0.012 4.360 4.350 -0.002 0.000 0.194 272 E C 0.362 176.993 176.600 0.051 0.000 1.045 272 E CA -0.107 56.311 56.400 0.031 0.000 0.868 272 E CB 0.219 29.929 29.700 0.017 0.000 0.885 272 E HN 0.311 nan 8.360 nan 0.000 0.505 273 T N 2.216 116.792 114.554 0.036 0.000 2.916 273 T HA 0.071 4.420 4.350 -0.002 0.000 0.303 273 T C 0.390 175.234 174.700 0.240 0.000 1.025 273 T CA 0.012 62.160 62.100 0.079 0.000 1.142 273 T CB 0.914 69.764 68.868 -0.031 0.000 0.947 273 T HN 0.158 nan 8.240 nan 0.000 0.544 274 T N 1.464 116.111 114.554 0.156 0.000 2.918 274 T HA 0.744 5.093 4.350 -0.002 0.000 0.283 274 T C -0.253 174.524 174.700 0.129 0.000 1.001 274 T CA -0.896 61.281 62.100 0.128 0.000 1.041 274 T CB 0.955 69.872 68.868 0.082 0.000 1.028 274 T HN 0.585 nan 8.240 nan 0.000 0.511 275 I N 1.233 121.842 120.570 0.064 0.000 2.752 275 I HA 0.497 4.665 4.170 -0.002 0.000 0.295 275 I C -1.259 174.921 176.117 0.105 0.000 1.219 275 I CA -1.494 59.843 61.300 0.062 0.000 1.030 275 I CB 1.901 39.866 38.000 -0.059 0.000 1.259 275 I HN 0.776 nan 8.210 nan 0.000 0.423 276 F N 7.233 127.183 119.950 0.000 0.000 2.578 276 F HA 0.091 4.617 4.527 -0.002 0.000 0.381 276 F C -1.074 174.770 175.800 0.073 0.000 1.069 276 F CA 0.619 58.634 58.000 0.025 0.000 1.231 276 F CB 0.218 39.212 39.000 -0.010 0.000 1.086 276 F HN 0.364 nan 8.300 nan 0.000 0.564 277 Y N 9.402 129.293 120.300 -0.681 0.000 2.555 277 Y HA 0.357 4.905 4.550 -0.002 0.000 0.326 277 Y C -1.937 173.550 175.900 -0.690 0.000 0.984 277 Y CA -2.826 54.985 58.100 -0.482 0.000 1.298 277 Y CB 0.825 39.116 38.460 -0.283 0.000 1.094 277 Y HN 0.450 nan 8.280 nan 0.000 0.500 278 P HA -0.317 nan 4.420 nan 0.000 0.218 278 P C 1.032 178.115 177.300 -0.361 0.000 1.165 278 P CA 2.575 65.403 63.100 -0.453 0.000 0.922 278 P CB 0.323 31.883 31.700 -0.233 0.000 0.794 279 K N -1.115 119.029 120.400 -0.427 0.000 2.228 279 K HA -0.135 4.183 4.320 -0.002 0.000 0.205 279 K C 1.667 178.219 176.600 -0.080 0.000 1.045 279 K CA 1.093 57.245 56.287 -0.226 0.000 0.931 279 K CB -0.479 31.880 32.500 -0.235 0.000 0.727 279 K HN 0.254 nan 8.250 nan 0.000 0.458 280 L N -0.281 120.912 121.223 -0.050 0.000 2.693 280 L HA 0.103 4.442 4.340 -0.002 0.000 0.235 280 L C 0.223 177.043 176.870 -0.084 0.000 1.127 280 L CA -0.284 54.551 54.840 -0.008 0.000 0.914 280 L CB -0.061 42.043 42.059 0.075 0.000 1.193 280 L HN 0.217 nan 8.230 nan 0.000 0.502 281 N N 2.131 120.713 118.700 -0.197 0.000 2.708 281 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 281 N C -0.008 175.475 175.510 -0.045 0.000 1.097 281 N CA 1.049 54.028 53.050 -0.117 0.000 0.710 281 N CB -0.368 38.144 38.487 0.043 0.000 1.032 281 N HN 0.662 nan 8.380 nan 0.000 0.551 282 R N -1.831 118.523 120.500 -0.243 0.000 2.716 282 R HA 0.411 4.750 4.340 -0.002 0.000 0.271 282 R C -1.159 175.089 176.300 -0.086 0.000 1.028 282 R CA -1.170 54.918 56.100 -0.021 0.000 0.883 282 R CB 0.848 31.158 30.300 0.016 0.000 1.250 282 R HN -0.026 nan 8.270 nan 0.000 0.465 283 K N 1.240 121.693 120.400 0.089 0.000 2.249 283 K HA 0.378 4.696 4.320 -0.002 0.000 0.280 283 K C -0.013 176.595 176.600 0.014 0.000 1.033 283 K CA -0.665 55.673 56.287 0.084 0.000 0.946 283 K CB 1.714 34.301 32.500 0.145 0.000 1.005 283 K HN 0.481 nan 8.250 nan 0.000 0.469 284 V N -1.155 118.745 119.914 -0.023 0.000 2.960 284 V HA 0.519 4.637 4.120 -0.002 0.000 0.315 284 V C 0.040 176.111 176.094 -0.038 0.000 1.087 284 V CA -1.065 61.195 62.300 -0.067 0.000 0.982 284 V CB 1.714 33.422 31.823 -0.193 0.000 1.039 284 V HN 0.867 nan 8.190 nan 0.000 0.437 285 S N 0.442 116.134 115.700 -0.013 0.000 2.614 285 S HA 0.299 4.767 4.470 -0.002 0.000 0.265 285 S C 0.722 175.356 174.600 0.058 0.000 1.303 285 S CA 0.261 58.496 58.200 0.059 0.000 1.000 285 S CB 0.403 63.638 63.200 0.059 0.000 0.935 285 S HN 0.879 nan 8.310 nan 0.000 0.551 286 H N 0.481 119.583 119.070 0.053 0.000 2.457 286 H HA 0.081 4.635 4.556 -0.002 0.000 0.294 286 H C 2.248 177.657 175.328 0.134 0.000 1.064 286 H CA 1.799 57.917 56.048 0.118 0.000 1.330 286 H CB -0.080 29.723 29.762 0.069 0.000 1.395 286 H HN 0.668 nan 8.280 nan 0.000 0.541 287 R N -0.055 120.546 120.500 0.168 0.000 2.075 287 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 287 R C 1.565 177.852 176.300 -0.021 0.000 1.126 287 R CA 1.735 57.852 56.100 0.029 0.000 0.963 287 R CB -0.110 30.194 30.300 0.006 0.000 0.858 287 R HN 0.227 nan 8.270 nan 0.000 0.435 288 T N 1.406 115.952 114.554 -0.013 0.000 2.881 288 T HA -0.058 4.290 4.350 -0.002 0.000 0.270 288 T C 1.675 176.334 174.700 -0.069 0.000 1.068 288 T CA 0.909 62.978 62.100 -0.051 0.000 1.131 288 T CB -0.030 68.787 68.868 -0.086 0.000 0.871 288 T HN 0.195 nan 8.240 nan 0.000 0.479 289 L N 0.205 121.406 121.223 -0.036 0.000 2.131 289 L HA -0.031 4.308 4.340 -0.002 0.000 0.210 289 L C 2.310 179.274 176.870 0.157 0.000 1.092 289 L CA 1.124 56.003 54.840 0.065 0.000 0.759 289 L CB -0.550 41.651 42.059 0.236 0.000 0.903 289 L HN 0.306 nan 8.230 nan 0.000 0.435 290 I N -0.212 120.285 120.570 -0.121 0.000 2.202 290 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 290 I C 2.705 178.796 176.117 -0.043 0.000 1.091 290 I CA 1.266 62.354 61.300 -0.353 0.000 1.368 290 I CB -0.335 37.309 38.000 -0.593 0.000 1.058 290 I HN 0.222 nan 8.210 nan 0.000 0.410 291 K N 1.523 121.910 120.400 -0.021 0.000 2.032 291 K HA -0.186 4.132 4.320 -0.002 0.000 0.209 291 K C 2.209 178.918 176.600 0.183 0.000 1.048 291 K CA 1.551 57.879 56.287 0.067 0.000 0.927 291 K CB -0.153 32.404 32.500 0.094 0.000 0.712 291 K HN 0.249 nan 8.250 nan 0.000 0.441 292 L N 0.650 121.964 121.223 0.152 0.000 2.079 292 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 292 L C 2.518 179.547 176.870 0.266 0.000 1.081 292 L CA 1.326 56.281 54.840 0.191 0.000 0.752 292 L CB -0.409 41.654 42.059 0.008 0.000 0.896 292 L HN 0.316 nan 8.230 nan 0.000 0.433 293 E N 0.640 121.015 120.200 0.293 0.000 2.110 293 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 293 E C 2.207 178.979 176.600 0.287 0.000 0.988 293 E CA 1.099 57.732 56.400 0.389 0.000 0.804 293 E CB -0.125 29.916 29.700 0.570 0.000 0.745 293 E HN 0.383 nan 8.360 nan 0.000 0.458 294 L N -0.673 120.630 121.223 0.134 0.000 2.093 294 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 294 L C 1.914 178.691 176.870 -0.155 0.000 1.085 294 L CA 0.986 55.793 54.840 -0.055 0.000 0.755 294 L CB -0.393 41.543 42.059 -0.206 0.000 0.904 294 L HN 0.235 nan 8.230 nan 0.000 0.435 295 Y N 0.197 120.560 120.300 0.104 0.000 2.439 295 Y HA -0.136 4.413 4.550 -0.002 0.000 0.292 295 Y C 2.493 178.471 175.900 0.129 0.000 1.130 295 Y CA 0.918 59.072 58.100 0.091 0.000 1.254 295 Y CB -0.218 38.283 38.460 0.068 0.000 1.000 295 Y HN 0.047 nan 8.280 nan 0.000 0.554 296 K N -0.499 120.077 120.400 0.294 0.000 2.103 296 K HA -0.148 4.170 4.320 -0.002 0.000 0.204 296 K C 1.918 178.699 176.600 0.302 0.000 1.052 296 K CA 1.106 57.592 56.287 0.331 0.000 0.945 296 K CB -0.348 32.405 32.500 0.421 0.000 0.722 296 K HN 0.166 nan 8.250 nan 0.000 0.443 297 L N 1.481 122.790 121.223 0.142 0.000 2.027 297 L HA -0.116 4.222 4.340 -0.002 0.000 0.206 297 L C 1.842 178.717 176.870 0.009 0.000 1.074 297 L CA 1.537 56.319 54.840 -0.096 0.000 0.745 297 L CB -0.256 41.692 42.059 -0.186 0.000 0.898 297 L HN 0.132 nan 8.230 nan 0.000 0.433 298 I N -0.342 120.239 120.570 0.019 0.000 2.163 298 I HA -0.357 3.812 4.170 -0.002 0.000 0.243 298 I C 2.550 178.713 176.117 0.077 0.000 1.085 298 I CA 1.734 63.052 61.300 0.029 0.000 1.347 298 I CB -0.394 37.625 38.000 0.032 0.000 1.044 298 I HN 0.301 nan 8.210 nan 0.000 0.408 299 K N -0.110 120.373 120.400 0.138 0.000 2.209 299 K HA -0.262 4.056 4.320 -0.002 0.000 0.204 299 K C 2.137 178.801 176.600 0.108 0.000 1.048 299 K CA 1.436 57.802 56.287 0.132 0.000 0.940 299 K CB -0.103 32.493 32.500 0.159 0.000 0.729 299 K HN 0.388 nan 8.250 nan 0.000 0.451 300 H N -0.003 119.082 119.070 0.025 0.000 2.363 300 H HA 0.019 4.574 4.556 -0.002 0.000 0.301 300 H C 1.703 176.942 175.328 -0.148 0.000 1.074 300 H CA 1.529 57.571 56.048 -0.010 0.000 1.354 300 H CB 0.065 29.843 29.762 0.027 0.000 1.397 300 H HN 0.085 nan 8.280 nan 0.000 0.516 301 L N 0.144 121.267 121.223 -0.167 0.000 2.141 301 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 301 L C 1.852 178.604 176.870 -0.197 0.000 1.094 301 L CA 0.693 55.263 54.840 -0.450 0.000 0.763 301 L CB -0.194 41.701 42.059 -0.273 0.000 0.908 301 L HN 0.347 nan 8.230 nan 0.000 0.437 302 L N -0.225 120.961 121.223 -0.062 0.000 2.599 302 L HA -0.000 4.338 4.340 -0.002 0.000 0.230 302 L C 0.463 177.357 176.870 0.040 0.000 1.141 302 L CA 0.045 54.907 54.840 0.038 0.000 0.877 302 L CB -0.263 41.850 42.059 0.089 0.000 1.009 302 L HN 0.299 nan 8.230 nan 0.000 0.447 303 E N -0.527 119.655 120.200 -0.029 0.000 2.791 303 E HA -0.273 4.076 4.350 -0.002 0.000 0.271 303 E C 0.609 177.197 176.600 -0.020 0.000 1.044 303 E CA 0.944 57.320 56.400 -0.040 0.000 0.814 303 E CB -1.657 28.049 29.700 0.011 0.000 1.400 303 E HN 0.660 nan 8.360 nan 0.000 0.423 304 E N 0.223 120.422 120.200 -0.001 0.000 2.340 304 E HA 0.138 4.486 4.350 -0.002 0.000 0.198 304 E C 0.599 177.214 176.600 0.024 0.000 0.961 304 E CA 0.371 56.783 56.400 0.020 0.000 0.905 304 E CB 0.630 30.356 29.700 0.044 0.000 0.884 304 E HN 0.295 nan 8.360 nan 0.000 0.491 305 E N 0.276 120.498 120.200 0.038 0.000 2.381 305 E HA 0.179 4.528 4.350 -0.002 0.000 0.286 305 E C -1.380 175.296 176.600 0.127 0.000 0.960 305 E CA -0.454 55.986 56.400 0.066 0.000 0.793 305 E CB 1.988 31.741 29.700 0.087 0.000 1.225 305 E HN -0.183 nan 8.360 nan 0.000 0.420 306 V N 3.825 123.811 119.914 0.121 0.000 2.585 306 V HA -0.028 4.091 4.120 -0.002 0.000 0.296 306 V C -0.041 176.249 176.094 0.327 0.000 1.035 306 V CA 0.109 62.551 62.300 0.238 0.000 1.084 306 V CB -0.064 31.802 31.823 0.073 0.000 0.953 306 V HN 0.580 nan 8.190 nan 0.000 0.483 307 Y N 6.247 126.752 120.300 0.341 0.000 2.436 307 Y HA 0.501 5.050 4.550 -0.002 0.000 0.336 307 Y C -0.309 175.641 175.900 0.083 0.000 1.049 307 Y CA -0.539 57.611 58.100 0.083 0.000 1.294 307 Y CB 0.466 38.768 38.460 -0.264 0.000 1.179 307 Y HN 0.498 nan 8.280 nan 0.000 0.520 308 L N 9.795 130.652 121.223 -0.611 0.000 2.356 308 L HA 0.461 4.800 4.340 -0.002 0.000 0.277 308 L C -2.266 174.086 176.870 -0.863 0.000 0.996 308 L CA -2.307 52.189 54.840 -0.573 0.000 0.822 308 L CB 2.092 44.018 42.059 -0.223 0.000 1.256 308 L HN 0.559 nan 8.230 nan 0.000 0.413 309 P HA -0.010 nan 4.420 nan 0.000 0.269 309 P C -0.463 176.726 177.300 -0.186 0.000 1.209 309 P CA -0.558 62.294 63.100 -0.414 0.000 0.776 309 P CB 1.198 32.793 31.700 -0.176 0.000 0.876 310 L N 2.703 123.879 121.223 -0.079 0.000 2.584 310 L HA 0.073 4.411 4.340 -0.002 0.000 0.272 310 L C 0.285 177.129 176.870 -0.043 0.000 1.195 310 L CA 0.497 55.317 54.840 -0.034 0.000 0.920 310 L CB -1.010 41.025 42.059 -0.040 0.000 1.173 310 L HN 0.322 nan 8.230 nan 0.000 0.489 311 N N 3.927 122.609 118.700 -0.030 0.000 2.801 311 N HA 0.026 4.765 4.740 -0.002 0.000 0.235 311 N C 0.451 175.942 175.510 -0.032 0.000 1.069 311 N CA -0.279 52.754 53.050 -0.028 0.000 0.946 311 N CB -0.025 38.431 38.487 -0.052 0.000 1.212 311 N HN 0.665 nan 8.380 nan 0.000 0.509 312 Y N 2.740 122.951 120.300 -0.148 0.000 2.207 312 Y HA -0.076 4.473 4.550 -0.002 0.000 0.287 312 Y C 2.056 177.717 175.900 -0.397 0.000 1.156 312 Y CA 2.365 60.333 58.100 -0.220 0.000 1.182 312 Y CB -0.357 37.980 38.460 -0.204 0.000 0.979 312 Y HN 0.543 nan 8.280 nan 0.000 0.521 313 G N -0.792 107.762 108.800 -0.410 0.000 2.475 313 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 313 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 313 G C 1.898 176.590 174.900 -0.347 0.000 1.125 313 G CA 0.836 45.592 45.100 -0.573 0.000 0.755 313 G HN 0.603 nan 8.290 nan 0.000 0.565 314 G N 0.371 109.033 108.800 -0.230 0.000 2.471 314 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.219 314 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.219 314 G C 1.606 176.388 174.900 -0.196 0.000 1.125 314 G CA 0.386 45.386 45.100 -0.166 0.000 0.775 314 G HN 0.455 nan 8.290 nan 0.000 0.548 315 L N -0.647 120.390 121.223 -0.309 0.000 2.529 315 L HA 0.201 4.540 4.340 -0.002 0.000 0.223 315 L C 1.178 177.876 176.870 -0.286 0.000 1.113 315 L CA 0.185 54.860 54.840 -0.275 0.000 0.861 315 L CB -0.064 41.794 42.059 -0.335 0.000 1.012 315 L HN -0.001 nan 8.230 nan 0.000 0.461 316 K N 0.000 120.173 120.400 -0.378 0.000 2.780 316 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 316 K CA 0.000 56.134 56.287 -0.255 0.000 0.838 316 K CB 0.000 32.319 32.500 -0.302 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543