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 2g1s_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.596 174.600 -0.006 0.000 1.055 3 S CA 0.000 58.209 58.200 0.015 0.000 1.107 3 S CB 0.000 63.204 63.200 0.006 0.000 0.593 4 S N 0.511 116.201 115.700 -0.016 0.000 2.568 4 S HA 0.917 5.387 4.470 -0.000 0.000 0.293 4 S C -0.989 173.571 174.600 -0.067 0.000 1.089 4 S CA -0.814 57.361 58.200 -0.043 0.000 0.945 4 S CB 1.624 64.828 63.200 0.007 0.000 1.077 4 S HN 0.605 nan 8.310 nan 0.000 0.485 5 V N 2.863 122.700 119.914 -0.128 0.000 2.588 5 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 5 V C -0.479 175.574 176.094 -0.068 0.000 1.042 5 V CA -0.953 61.282 62.300 -0.108 0.000 0.877 5 V CB 1.638 33.335 31.823 -0.210 0.000 0.996 5 V HN 0.850 nan 8.190 nan 0.000 0.425 6 I N 5.260 125.826 120.570 -0.008 0.000 2.529 6 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 6 I C 0.031 176.157 176.117 0.015 0.000 1.082 6 I CA 0.230 61.539 61.300 0.015 0.000 1.406 6 I CB 0.635 38.651 38.000 0.026 0.000 1.405 6 I HN 0.402 nan 8.210 nan 0.000 0.548 7 L N 5.200 126.433 121.223 0.017 0.000 2.334 7 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 7 L C 0.284 177.086 176.870 -0.114 0.000 1.013 7 L CA -0.592 54.245 54.840 -0.005 0.000 0.816 7 L CB 1.987 44.109 42.059 0.105 0.000 1.278 7 L HN 0.513 nan 8.230 nan 0.000 0.431 8 T N 1.402 115.742 114.554 -0.356 0.000 2.837 8 T HA 0.179 4.529 4.350 -0.000 0.000 0.285 8 T C -0.245 174.113 174.700 -0.570 0.000 0.984 8 T CA -0.393 61.427 62.100 -0.467 0.000 1.049 8 T CB 0.786 69.252 68.868 -0.669 0.000 0.947 8 T HN 0.554 nan 8.240 nan 0.000 0.472 9 N N 2.227 120.680 118.700 -0.411 0.000 2.437 9 N HA 0.259 4.999 4.740 -0.000 0.000 0.259 9 N C -1.512 173.811 175.510 -0.313 0.000 0.983 9 N CA -0.541 52.135 53.050 -0.623 0.000 0.937 9 N CB 0.616 38.778 38.487 -0.542 0.000 1.122 9 N HN 0.550 nan 8.380 nan 0.000 0.499 10 Y N 6.138 126.211 120.300 -0.379 0.000 2.369 10 Y HA 0.256 4.806 4.550 -0.000 0.000 0.337 10 Y C 0.440 176.270 175.900 -0.118 0.000 0.961 10 Y CA -0.589 57.437 58.100 -0.124 0.000 1.186 10 Y CB 0.444 38.953 38.460 0.081 0.000 1.139 10 Y HN 0.667 nan 8.280 nan 0.000 0.494 11 M N 4.647 123.905 119.600 -0.571 0.000 2.545 11 M HA -0.386 4.094 4.480 -0.000 0.000 0.192 11 M C -0.023 176.193 176.300 -0.141 0.000 0.512 11 M CA 1.501 56.546 55.300 -0.424 0.000 0.508 11 M CB -1.355 30.842 32.600 -0.671 0.000 1.844 11 M HN 0.772 nan 8.290 nan 0.000 0.756 12 D N -1.583 118.723 120.400 -0.157 0.000 3.059 12 D HA -0.171 4.469 4.640 -0.000 0.000 0.213 12 D C 1.131 177.503 176.300 0.119 0.000 1.144 12 D CA 2.065 56.073 54.000 0.013 0.000 0.975 12 D CB -0.976 39.934 40.800 0.183 0.000 1.125 12 D HN 0.864 nan 8.370 nan 0.000 0.412 13 T N -4.419 110.132 114.554 -0.004 0.000 2.959 13 T HA 0.238 4.588 4.350 -0.000 0.000 0.254 13 T C 0.579 175.307 174.700 0.046 0.000 1.003 13 T CA -0.159 61.948 62.100 0.012 0.000 0.950 13 T CB 0.692 69.558 68.868 -0.003 0.000 1.090 13 T HN 0.096 nan 8.240 nan 0.000 0.503 14 Q N 0.439 120.259 119.800 0.034 0.000 2.292 14 Q HA 0.523 4.863 4.340 -0.000 0.000 0.270 14 Q C -2.052 173.917 176.000 -0.051 0.000 1.024 14 Q CA -0.749 55.161 55.803 0.179 0.000 0.768 14 Q CB 2.231 31.238 28.738 0.448 0.000 1.250 14 Q HN 0.412 nan 8.270 nan 0.000 0.447 15 Y N 2.255 122.535 120.300 -0.033 0.000 2.331 15 Y HA 0.480 5.030 4.550 -0.000 0.000 0.334 15 Y C -0.827 175.104 175.900 0.051 0.000 0.960 15 Y CA -0.892 57.089 58.100 -0.198 0.000 1.130 15 Y CB 1.191 39.222 38.460 -0.716 0.000 1.164 15 Y HN 0.503 nan 8.280 nan 0.000 0.458 16 Y N -0.046 120.330 120.300 0.127 0.000 2.597 16 Y HA 0.973 5.523 4.550 -0.000 0.000 0.340 16 Y C -0.431 175.577 175.900 0.180 0.000 1.097 16 Y CA -1.852 56.323 58.100 0.124 0.000 1.037 16 Y CB 1.318 39.817 38.460 0.065 0.000 1.305 16 Y HN 0.672 nan 8.280 nan 0.000 0.463 17 G N 0.327 109.363 108.800 0.393 0.000 2.818 17 G HA2 0.569 4.529 3.960 -0.000 0.000 0.286 17 G HA3 0.569 4.529 3.960 -0.000 0.000 0.286 17 G C -1.686 173.403 174.900 0.315 0.000 1.364 17 G CA -1.163 44.148 45.100 0.353 0.000 0.938 17 G HN 0.668 nan 8.290 nan 0.000 0.490 18 E N -0.694 119.648 120.200 0.238 0.000 2.242 18 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 18 E C -0.488 176.216 176.600 0.174 0.000 1.002 18 E CA -0.389 56.117 56.400 0.176 0.000 0.841 18 E CB 2.088 31.862 29.700 0.122 0.000 1.109 18 E HN 0.508 nan 8.360 nan 0.000 0.394 19 I N -2.037 118.614 120.570 0.134 0.000 2.802 19 I HA 0.654 4.824 4.170 -0.000 0.000 0.298 19 I C -0.410 175.776 176.117 0.115 0.000 1.176 19 I CA -1.026 60.339 61.300 0.108 0.000 1.025 19 I CB 2.209 40.236 38.000 0.045 0.000 1.243 19 I HN 0.495 nan 8.210 nan 0.000 0.424 20 G N 5.666 114.517 108.800 0.086 0.000 2.379 20 G HA2 0.747 4.707 3.960 -0.000 0.000 0.327 20 G HA3 0.747 4.707 3.960 -0.000 0.000 0.327 20 G C -0.950 174.002 174.900 0.086 0.000 1.145 20 G CA -0.726 44.436 45.100 0.103 0.000 0.905 20 G HN 0.618 nan 8.290 nan 0.000 0.466 21 I N 1.662 122.334 120.570 0.170 0.000 2.466 21 I HA 0.660 4.830 4.170 -0.000 0.000 0.289 21 I C 0.609 176.907 176.117 0.302 0.000 1.026 21 I CA -0.321 61.042 61.300 0.106 0.000 1.078 21 I CB 1.819 39.749 38.000 -0.115 0.000 1.249 21 I HN 1.001 nan 8.210 nan 0.000 0.429 22 G N 4.112 113.067 108.800 0.259 0.000 2.710 22 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.668 22 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.668 22 G C -0.668 174.346 174.900 0.190 0.000 1.320 22 G CA -0.859 44.431 45.100 0.316 0.000 0.860 22 G HN 0.586 nan 8.290 nan 0.000 0.538 23 T N 3.052 117.706 114.554 0.167 0.000 2.965 23 T HA 0.630 4.980 4.350 -0.000 0.000 0.306 23 T C -2.523 172.227 174.700 0.084 0.000 0.991 23 T CA -0.445 61.721 62.100 0.109 0.000 1.001 23 T CB 2.303 71.233 68.868 0.103 0.000 0.984 23 T HN 0.549 nan 8.240 nan 0.000 0.446 24 P HA 0.309 nan 4.420 nan 0.000 0.273 24 P C -2.704 174.638 177.300 0.070 0.000 1.250 24 P CA -1.578 61.553 63.100 0.051 0.000 0.793 24 P CB -0.376 31.340 31.700 0.027 0.000 1.011 25 P HA 0.140 nan 4.420 nan 0.000 0.271 25 P C -0.774 176.562 177.300 0.061 0.000 1.220 25 P CA 0.351 63.500 63.100 0.082 0.000 0.768 25 P CB 0.265 32.000 31.700 0.059 0.000 0.848 26 Q N 1.326 121.196 119.800 0.118 0.000 2.325 26 Q HA 0.361 4.701 4.340 -0.000 0.000 0.262 26 Q C 0.080 176.043 176.000 -0.062 0.000 0.968 26 Q CA -0.604 55.212 55.803 0.022 0.000 0.877 26 Q CB 1.217 30.056 28.738 0.169 0.000 1.253 26 Q HN 0.447 nan 8.270 nan 0.000 0.448 27 T N -0.561 113.831 114.554 -0.271 0.000 2.909 27 T HA 0.669 5.019 4.350 -0.000 0.000 0.289 27 T C -0.428 173.915 174.700 -0.596 0.000 1.005 27 T CA -0.345 61.613 62.100 -0.237 0.000 1.084 27 T CB 0.500 69.296 68.868 -0.119 0.000 0.975 27 T HN 0.296 nan 8.240 nan 0.000 0.509 28 F N -0.025 119.922 119.950 -0.004 0.000 2.601 28 F HA 0.484 5.011 4.527 -0.000 0.000 0.309 28 F C 0.177 175.962 175.800 -0.026 0.000 1.089 28 F CA -1.264 56.719 58.000 -0.028 0.000 0.940 28 F CB 2.420 41.371 39.000 -0.083 0.000 1.273 28 F HN 0.438 nan 8.300 nan 0.000 0.450 29 K N 2.661 123.152 120.400 0.152 0.000 2.227 29 K HA 0.713 5.033 4.320 -0.000 0.000 0.280 29 K C -1.046 175.572 176.600 0.030 0.000 1.041 29 K CA -0.719 55.641 56.287 0.121 0.000 0.905 29 K CB 1.716 34.218 32.500 0.004 0.000 1.068 29 K HN 0.464 nan 8.250 nan 0.000 0.470 30 V N -0.661 119.226 119.914 -0.045 0.000 2.925 30 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 30 V C -0.455 175.388 176.094 -0.419 0.000 1.104 30 V CA -1.162 60.941 62.300 -0.329 0.000 0.954 30 V CB 1.782 33.281 31.823 -0.541 0.000 1.022 30 V HN 0.368 nan 8.190 nan 0.000 0.427 31 V N 3.306 122.864 119.914 -0.592 0.000 2.465 31 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 31 V C -0.358 175.460 176.094 -0.460 0.000 1.045 31 V CA -0.007 62.031 62.300 -0.436 0.000 0.938 31 V CB 1.101 32.541 31.823 -0.638 0.000 0.986 31 V HN 0.733 nan 8.190 nan 0.000 0.467 32 F N 3.191 123.152 119.950 0.018 0.000 2.375 32 F HA 0.311 4.838 4.527 -0.000 0.000 0.362 32 F C 0.424 176.250 175.800 0.043 0.000 1.129 32 F CA -0.400 57.635 58.000 0.057 0.000 1.154 32 F CB 0.678 39.769 39.000 0.151 0.000 1.205 32 F HN 0.437 nan 8.300 nan 0.000 0.513 33 D N 2.285 122.683 120.400 -0.004 0.000 2.454 33 D HA 0.094 4.734 4.640 -0.000 0.000 0.225 33 D C 1.160 177.403 176.300 -0.096 0.000 1.081 33 D CA -0.333 53.624 54.000 -0.073 0.000 0.864 33 D CB 1.012 41.774 40.800 -0.062 0.000 1.040 33 D HN 0.555 nan 8.370 nan 0.000 0.517 34 T N -0.031 114.367 114.554 -0.261 0.000 3.051 34 T HA 0.010 4.360 4.350 -0.000 0.000 0.269 34 T C 1.699 176.453 174.700 0.090 0.000 1.127 34 T CA 0.559 62.506 62.100 -0.254 0.000 1.107 34 T CB 0.007 68.419 68.868 -0.759 0.000 0.898 34 T HN 0.317 nan 8.240 nan 0.000 0.517 35 G N 0.906 109.748 108.800 0.071 0.000 2.985 35 G HA2 0.360 4.320 3.960 -0.000 0.000 0.209 35 G HA3 0.360 4.320 3.960 -0.000 0.000 0.209 35 G C 0.498 175.517 174.900 0.199 0.000 1.165 35 G CA 0.221 45.416 45.100 0.158 0.000 0.776 35 G HN 0.792 nan 8.290 nan 0.000 0.541 36 S N -2.038 113.778 115.700 0.195 0.000 2.685 36 S HA 0.661 5.131 4.470 -0.000 0.000 0.282 36 S C 0.093 174.793 174.600 0.167 0.000 1.159 36 S CA -0.164 58.163 58.200 0.211 0.000 0.833 36 S CB 1.924 65.340 63.200 0.359 0.000 1.151 36 S HN -0.084 nan 8.310 nan 0.000 0.485 37 S N 0.175 115.961 115.700 0.143 0.000 2.733 37 S HA 0.376 4.846 4.470 -0.000 0.000 0.247 37 S C -0.353 174.308 174.600 0.101 0.000 1.043 37 S CA -0.400 57.871 58.200 0.117 0.000 1.066 37 S CB -0.257 63.012 63.200 0.115 0.000 1.045 37 S HN 0.694 nan 8.310 nan 0.000 0.586 38 N N 0.656 119.430 118.700 0.124 0.000 2.459 38 N HA 0.628 5.368 4.740 -0.000 0.000 0.288 38 N C -1.080 174.515 175.510 0.142 0.000 1.186 38 N CA -0.497 52.629 53.050 0.127 0.000 0.917 38 N CB 1.197 39.763 38.487 0.132 0.000 1.219 38 N HN -0.124 nan 8.380 nan 0.000 0.525 39 V N 1.656 121.646 119.914 0.126 0.000 2.495 39 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 39 V C -0.974 175.228 176.094 0.180 0.000 1.031 39 V CA -0.591 61.739 62.300 0.050 0.000 0.871 39 V CB 0.902 32.724 31.823 -0.002 0.000 0.988 39 V HN 0.697 nan 8.190 nan 0.000 0.432 40 W N 5.057 126.312 121.300 -0.075 0.000 3.248 40 W HA 0.823 5.483 4.660 0.000 0.000 0.311 40 W C -1.901 174.500 176.519 -0.196 0.000 1.258 40 W CA -1.079 56.212 57.345 -0.089 0.000 1.191 40 W CB 1.164 30.570 29.460 -0.090 0.000 1.389 40 W HN 0.587 nan 8.180 nan 0.000 0.561 41 V N -1.697 118.245 119.914 0.047 0.000 3.159 41 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 41 V C -2.936 173.246 176.094 0.147 0.000 1.190 41 V CA -3.008 59.142 62.300 -0.250 0.000 1.037 41 V CB 1.754 33.011 31.823 -0.943 0.000 1.060 41 V HN 0.309 nan 8.190 nan 0.000 0.437 42 P HA 0.251 nan 4.420 nan 0.000 0.269 42 P C -0.529 176.882 177.300 0.185 0.000 1.209 42 P CA 0.474 63.689 63.100 0.192 0.000 0.776 42 P CB 0.731 32.556 31.700 0.208 0.000 0.876 43 S N 0.933 116.707 115.700 0.124 0.000 2.509 43 S HA 0.246 4.716 4.470 -0.000 0.000 0.297 43 S C 1.364 176.067 174.600 0.172 0.000 1.118 43 S CA -0.187 58.113 58.200 0.166 0.000 1.074 43 S CB 0.383 63.619 63.200 0.060 0.000 1.038 43 S HN 0.434 nan 8.310 nan 0.000 0.498 44 S N 3.748 119.556 115.700 0.179 0.000 2.469 44 S HA -0.020 4.450 4.470 -0.000 0.000 0.238 44 S C 1.112 175.784 174.600 0.121 0.000 0.998 44 S CA 0.736 59.007 58.200 0.118 0.000 0.957 44 S CB -0.370 62.862 63.200 0.053 0.000 0.764 44 S HN 0.775 nan 8.310 nan 0.000 0.514 45 K N 0.216 120.717 120.400 0.168 0.000 2.444 45 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 45 K C 0.394 177.089 176.600 0.158 0.000 1.024 45 K CA -0.118 56.274 56.287 0.176 0.000 1.077 45 K CB -0.098 32.569 32.500 0.278 0.000 0.833 45 K HN 0.464 nan 8.250 nan 0.000 0.517 46 c N 2.483 121.164 118.600 0.134 0.000 2.555 46 c HA 0.148 4.718 4.570 -0.000 0.000 0.385 46 c C 1.020 175.211 174.090 0.168 0.000 1.296 46 c CA -0.633 55.767 56.329 0.118 0.000 1.757 46 c CB -0.816 41.733 42.510 0.065 0.000 2.445 46 c HN 0.411 nan 8.230 nan 0.000 0.571 47 S N 5.302 121.137 115.700 0.225 0.000 2.563 47 S HA 0.056 4.526 4.470 -0.000 0.000 0.294 47 S C 1.316 176.045 174.600 0.215 0.000 1.279 47 S CA -0.030 58.294 58.200 0.207 0.000 1.069 47 S CB 0.409 63.735 63.200 0.211 0.000 0.828 47 S HN 0.850 nan 8.310 nan 0.000 0.497 48 R N 3.431 124.009 120.500 0.131 0.000 2.357 48 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 48 R C 1.408 177.762 176.300 0.091 0.000 1.047 48 R CA 0.163 56.334 56.100 0.117 0.000 1.034 48 R CB -1.131 29.214 30.300 0.076 0.000 0.875 48 R HN 0.557 nan 8.270 nan 0.000 0.473 49 L N -0.463 120.786 121.223 0.044 0.000 2.275 49 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 49 L C 0.096 176.896 176.870 -0.117 0.000 1.119 49 L CA 0.954 55.754 54.840 -0.066 0.000 0.790 49 L CB -0.543 41.425 42.059 -0.151 0.000 0.919 49 L HN 0.054 nan 8.230 nan 0.000 0.443 50 Y N -0.133 120.203 120.300 0.060 0.000 2.600 50 Y HA 0.083 4.633 4.550 -0.000 0.000 0.351 50 Y C 1.952 177.912 175.900 0.099 0.000 1.042 50 Y CA -0.091 58.050 58.100 0.069 0.000 1.333 50 Y CB 0.064 38.559 38.460 0.058 0.000 1.172 50 Y HN -0.021 nan 8.280 nan 0.000 0.517 51 T N 1.382 116.056 114.554 0.199 0.000 2.737 51 T HA -0.315 4.035 4.350 -0.000 0.000 0.269 51 T C 2.177 177.050 174.700 0.288 0.000 1.040 51 T CA 1.621 63.849 62.100 0.213 0.000 1.142 51 T CB -0.100 68.843 68.868 0.125 0.000 0.861 51 T HN 0.776 nan 8.240 nan 0.000 0.456 52 A N 0.409 123.390 122.820 0.269 0.000 1.978 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 52 A C 2.634 180.466 177.584 0.414 0.000 1.170 52 A CA 1.517 53.754 52.037 0.333 0.000 0.636 52 A CB -1.262 17.914 19.000 0.293 0.000 0.810 52 A HN 0.652 nan 8.150 nan 0.000 0.448 53 c N -1.520 117.262 118.600 0.303 0.000 2.446 53 c HA 0.032 4.602 4.570 -0.000 0.000 0.279 53 c C 2.602 176.825 174.090 0.222 0.000 1.366 53 c CA 0.806 57.285 56.329 0.249 0.000 1.763 53 c CB -0.991 41.637 42.510 0.197 0.000 1.929 53 c HN 0.472 nan 8.230 nan 0.000 0.509 54 V N -1.116 118.937 119.914 0.231 0.000 2.871 54 V HA -0.128 3.992 4.120 -0.000 0.000 0.256 54 V C 1.395 177.486 176.094 -0.005 0.000 1.082 54 V CA 1.577 63.945 62.300 0.114 0.000 1.105 54 V CB -0.665 31.235 31.823 0.129 0.000 0.713 54 V HN 0.565 nan 8.190 nan 0.000 0.473 55 Y N -1.193 119.107 120.300 0.000 0.000 2.524 55 Y HA 0.349 4.899 4.550 -0.000 0.000 0.266 55 Y C 0.719 176.383 175.900 -0.393 0.000 1.180 55 Y CA -0.534 57.460 58.100 -0.176 0.000 1.244 55 Y CB -0.082 38.234 38.460 -0.240 0.000 1.125 55 Y HN 0.392 nan 8.280 nan 0.000 0.524 56 H N -1.831 117.300 119.070 0.103 0.000 2.894 56 H HA 0.389 4.945 4.556 -0.000 0.000 0.368 56 H C -0.598 174.767 175.328 0.062 0.000 1.181 56 H CA -1.571 54.517 56.048 0.066 0.000 1.146 56 H CB 1.077 30.890 29.762 0.085 0.000 1.839 56 H HN -0.301 nan 8.280 nan 0.000 0.557 57 K N 1.453 121.967 120.400 0.189 0.000 2.448 57 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 57 K C -1.328 175.456 176.600 0.307 0.000 1.009 57 K CA 0.168 56.506 56.287 0.085 0.000 0.995 57 K CB 0.002 32.406 32.500 -0.160 0.000 0.917 57 K HN 0.466 nan 8.250 nan 0.000 0.481 58 L N 5.415 126.785 121.223 0.246 0.000 2.341 58 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 58 L C -0.287 176.846 176.870 0.438 0.000 1.005 58 L CA -1.199 53.850 54.840 0.349 0.000 0.818 58 L CB 1.107 43.279 42.059 0.190 0.000 1.259 58 L HN 0.595 nan 8.230 nan 0.000 0.418 59 F N 3.239 123.462 119.950 0.456 0.000 2.467 59 F HA 0.204 4.731 4.527 -0.000 0.000 0.362 59 F C 0.161 176.087 175.800 0.210 0.000 1.090 59 F CA 0.063 58.325 58.000 0.436 0.000 1.202 59 F CB 0.603 39.742 39.000 0.232 0.000 1.113 59 F HN 0.410 nan 8.300 nan 0.000 0.541 60 D N 5.158 125.134 120.400 -0.706 0.000 2.440 60 D HA 0.341 4.981 4.640 -0.000 0.000 0.239 60 D C 0.527 176.315 176.300 -0.853 0.000 1.084 60 D CA -0.046 53.636 54.000 -0.529 0.000 0.843 60 D CB 1.924 42.567 40.800 -0.261 0.000 1.097 60 D HN 0.726 nan 8.370 nan 0.000 0.531 61 A N 2.726 125.170 122.820 -0.627 0.000 1.902 61 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 61 A C 1.965 179.313 177.584 -0.393 0.000 1.181 61 A CA 1.873 53.547 52.037 -0.604 0.000 0.623 61 A CB -0.499 17.950 19.000 -0.918 0.000 0.818 61 A HN 0.604 nan 8.150 nan 0.000 0.443 62 S N -0.635 114.910 115.700 -0.259 0.000 2.537 62 S HA -0.109 4.361 4.470 -0.000 0.000 0.240 62 S C 0.667 175.210 174.600 -0.095 0.000 0.981 62 S CA 1.341 59.465 58.200 -0.127 0.000 0.948 62 S CB -0.265 62.885 63.200 -0.083 0.000 0.759 62 S HN 0.503 nan 8.310 nan 0.000 0.531 63 D N 0.713 121.027 120.400 -0.143 0.000 2.398 63 D HA 0.232 4.872 4.640 -0.000 0.000 0.210 63 D C -0.118 176.155 176.300 -0.045 0.000 1.094 63 D CA 0.149 54.093 54.000 -0.093 0.000 0.839 63 D CB 0.849 41.576 40.800 -0.121 0.000 0.963 63 D HN 0.396 nan 8.370 nan 0.000 0.506 64 S N 0.127 115.816 115.700 -0.019 0.000 2.456 64 S HA 0.241 4.711 4.470 -0.000 0.000 0.316 64 S C 1.108 175.805 174.600 0.162 0.000 1.089 64 S CA -0.551 57.712 58.200 0.104 0.000 1.101 64 S CB 1.090 64.428 63.200 0.230 0.000 0.995 64 S HN 0.027 nan 8.310 nan 0.000 0.468 65 S N 2.998 118.780 115.700 0.137 0.000 2.603 65 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 65 S C 1.134 175.828 174.600 0.156 0.000 0.967 65 S CA 0.451 58.730 58.200 0.132 0.000 0.920 65 S CB -0.237 63.016 63.200 0.088 0.000 0.773 65 S HN 0.752 nan 8.310 nan 0.000 0.529 66 S N -0.536 115.283 115.700 0.197 0.000 2.559 66 S HA 0.252 4.722 4.470 -0.000 0.000 0.226 66 S C 0.170 174.919 174.600 0.247 0.000 1.000 66 S CA -0.789 57.522 58.200 0.185 0.000 0.948 66 S CB -0.795 62.501 63.200 0.159 0.000 0.870 66 S HN 0.615 nan 8.310 nan 0.000 0.497 67 Y N 3.360 123.775 120.300 0.191 0.000 2.597 67 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 67 Y C -0.250 175.752 175.900 0.170 0.000 1.216 67 Y CA 0.150 58.390 58.100 0.234 0.000 1.463 67 Y CB 0.465 39.104 38.460 0.298 0.000 1.303 67 Y HN -0.116 nan 8.280 nan 0.000 0.576 68 K N 6.236 126.296 120.400 -0.567 0.000 2.545 68 K HA 0.113 4.433 4.320 -0.000 0.000 0.252 68 K C -0.834 175.267 176.600 -0.832 0.000 0.948 68 K CA -0.657 55.298 56.287 -0.554 0.000 0.827 68 K CB 0.823 33.200 32.500 -0.205 0.000 1.128 68 K HN 0.855 nan 8.250 nan 0.000 0.429 69 H N 2.953 121.518 119.070 -0.842 0.000 2.771 69 H HA 0.091 4.647 4.556 -0.000 0.000 0.364 69 H C -0.278 174.944 175.328 -0.176 0.000 1.133 69 H CA 1.245 57.046 56.048 -0.412 0.000 1.423 69 H CB 1.052 30.745 29.762 -0.115 0.000 1.425 69 H HN 0.699 nan 8.280 nan 0.000 0.606 70 N N 1.461 119.594 118.700 -0.945 0.000 2.591 70 N HA -0.027 4.713 4.740 -0.000 0.000 0.275 70 N C 1.067 176.177 175.510 -0.666 0.000 0.863 70 N CA 0.910 53.625 53.050 -0.558 0.000 1.019 70 N CB 0.077 38.401 38.487 -0.271 0.000 1.674 70 N HN 0.828 nan 8.380 nan 0.000 1.001 71 G N 0.917 109.425 108.800 -0.487 0.000 2.179 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 71 G C -0.044 174.842 174.900 -0.024 0.000 0.977 71 G CA 0.947 45.919 45.100 -0.214 0.000 0.641 71 G HN 0.477 nan 8.290 nan 0.000 0.533 72 T N 1.937 116.473 114.554 -0.030 0.000 2.888 72 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 72 T C 0.522 175.245 174.700 0.039 0.000 1.001 72 T CA 0.289 62.387 62.100 -0.003 0.000 1.147 72 T CB 0.909 69.761 68.868 -0.027 0.000 0.931 72 T HN 0.446 nan 8.240 nan 0.000 0.541 73 E N 2.504 122.726 120.200 0.037 0.000 2.354 73 E HA 0.491 4.841 4.350 -0.000 0.000 0.269 73 E C -0.056 176.537 176.600 -0.010 0.000 1.036 73 E CA -0.463 55.962 56.400 0.040 0.000 0.876 73 E CB 0.758 30.477 29.700 0.033 0.000 1.009 73 E HN 0.516 nan 8.360 nan 0.000 0.416 74 L N -1.025 120.173 121.223 -0.041 0.000 2.424 74 L HA 0.716 5.056 4.340 -0.000 0.000 0.258 74 L C -0.921 175.881 176.870 -0.115 0.000 0.995 74 L CA -0.796 53.999 54.840 -0.075 0.000 0.821 74 L CB 2.533 44.541 42.059 -0.086 0.000 1.383 74 L HN 0.250 nan 8.230 nan 0.000 0.410 75 T N 3.190 117.672 114.554 -0.121 0.000 2.848 75 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 75 T C -0.972 173.615 174.700 -0.189 0.000 0.995 75 T CA -0.360 61.648 62.100 -0.153 0.000 0.970 75 T CB 1.597 70.400 68.868 -0.108 0.000 0.976 75 T HN 0.334 nan 8.240 nan 0.000 0.441 76 L N 3.647 124.709 121.223 -0.269 0.000 2.305 76 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 76 L C 0.302 176.925 176.870 -0.413 0.000 1.013 76 L CA -0.403 54.215 54.840 -0.369 0.000 0.819 76 L CB 1.123 42.920 42.059 -0.437 0.000 1.227 76 L HN 0.475 nan 8.230 nan 0.000 0.417 77 R N 3.904 124.162 120.500 -0.403 0.000 2.288 77 R HA 0.491 4.831 4.340 -0.000 0.000 0.326 77 R C -1.135 174.979 176.300 -0.310 0.000 0.959 77 R CA -0.491 55.451 56.100 -0.263 0.000 0.834 77 R CB 1.092 31.320 30.300 -0.121 0.000 1.157 77 R HN 0.398 nan 8.270 nan 0.000 0.470 78 Y N -0.286 120.066 120.300 0.087 0.000 2.519 78 Y HA 0.074 4.624 4.550 -0.000 0.000 0.324 78 Y C 1.858 177.809 175.900 0.085 0.000 1.214 78 Y CA -0.475 57.688 58.100 0.105 0.000 1.260 78 Y CB 1.407 39.962 38.460 0.157 0.000 1.311 78 Y HN 0.581 nan 8.280 nan 0.000 0.505 79 S N -1.598 114.255 115.700 0.255 0.000 2.442 79 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 79 S C 1.100 175.790 174.600 0.150 0.000 1.007 79 S CA 1.516 59.816 58.200 0.168 0.000 0.965 79 S CB -0.814 62.481 63.200 0.158 0.000 0.773 79 S HN 0.848 nan 8.310 nan 0.000 0.504 80 T N -2.969 111.684 114.554 0.165 0.000 3.091 80 T HA 0.629 4.979 4.350 -0.000 0.000 0.277 80 T C 0.448 175.175 174.700 0.045 0.000 0.996 80 T CA 0.031 62.184 62.100 0.087 0.000 0.897 80 T CB 0.612 69.513 68.868 0.055 0.000 1.109 80 T HN 0.782 nan 8.240 nan 0.000 0.534 81 G N -0.018 108.869 108.800 0.144 0.000 2.355 81 G HA2 0.481 4.441 3.960 -0.000 0.000 0.296 81 G HA3 0.481 4.441 3.960 -0.000 0.000 0.296 81 G C -1.436 173.658 174.900 0.322 0.000 1.507 81 G CA -0.657 44.541 45.100 0.163 0.000 0.823 81 G HN 0.195 nan 8.290 nan 0.000 0.569 82 T N -0.510 114.217 114.554 0.288 0.000 2.916 82 T HA 0.828 5.178 4.350 -0.000 0.000 0.292 82 T C -0.296 174.447 174.700 0.071 0.000 1.055 82 T CA -0.287 61.905 62.100 0.153 0.000 1.009 82 T CB 1.762 70.654 68.868 0.041 0.000 1.118 82 T HN 1.761 nan 8.240 nan 0.000 0.497 83 V N -1.226 118.581 119.914 -0.179 0.000 2.888 83 V HA 0.941 5.061 4.120 -0.000 0.000 0.309 83 V C -0.657 175.185 176.094 -0.421 0.000 1.114 83 V CA -0.642 61.378 62.300 -0.467 0.000 0.940 83 V CB 1.885 33.103 31.823 -1.008 0.000 1.021 83 V HN 0.824 nan 8.190 nan 0.000 0.426 84 S N 1.334 116.799 115.700 -0.391 0.000 2.599 84 S HA 1.046 5.516 4.470 -0.000 0.000 0.287 84 S C 0.053 174.486 174.600 -0.279 0.000 1.105 84 S CA 0.388 58.421 58.200 -0.279 0.000 0.899 84 S CB 1.764 64.861 63.200 -0.172 0.000 1.100 84 S HN 2.109 nan 8.310 nan 0.000 0.482 85 G N 1.353 110.035 108.800 -0.196 0.000 2.435 85 G HA2 0.485 4.445 3.960 -0.000 0.000 0.228 85 G HA3 0.485 4.445 3.960 -0.000 0.000 0.228 85 G C -1.876 172.994 174.900 -0.051 0.000 1.198 85 G CA -0.197 44.800 45.100 -0.173 0.000 0.948 85 G HN 1.044 nan 8.290 nan 0.000 0.487 86 F N -0.945 118.942 119.950 -0.105 0.000 2.629 86 F HA 0.864 5.391 4.527 -0.000 0.000 0.316 86 F C -0.609 175.093 175.800 -0.163 0.000 1.081 86 F CA -1.568 56.365 58.000 -0.112 0.000 0.954 86 F CB 1.137 40.087 39.000 -0.082 0.000 1.337 86 F HN 0.446 nan 8.300 nan 0.000 0.474 87 L N 1.779 123.000 121.223 -0.003 0.000 2.418 87 L HA 0.658 4.998 4.340 -0.000 0.000 0.265 87 L C -0.109 176.657 176.870 -0.174 0.000 1.143 87 L CA -0.291 54.444 54.840 -0.175 0.000 0.809 87 L CB 1.511 43.489 42.059 -0.135 0.000 1.124 87 L HN 0.825 nan 8.230 nan 0.000 0.456 88 S N 0.754 116.178 115.700 -0.461 0.000 2.570 88 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 88 S C -1.396 172.876 174.600 -0.546 0.000 1.149 88 S CA -0.692 57.259 58.200 -0.415 0.000 0.837 88 S CB 2.478 65.483 63.200 -0.325 0.000 1.124 88 S HN 0.572 nan 8.310 nan 0.000 0.465 89 Q N 1.077 120.747 119.800 -0.216 0.000 2.375 89 Q HA 0.664 5.004 4.340 -0.000 0.000 0.271 89 Q C -1.992 174.138 176.000 0.217 0.000 1.074 89 Q CA -0.469 55.335 55.803 0.002 0.000 0.808 89 Q CB 1.780 30.489 28.738 -0.048 0.000 1.327 89 Q HN 0.693 nan 8.270 nan 0.000 0.441 90 D N 1.250 121.845 120.400 0.326 0.000 2.769 90 D HA 0.253 4.893 4.640 -0.000 0.000 0.309 90 D C -1.190 175.210 176.300 0.166 0.000 1.315 90 D CA -0.515 53.661 54.000 0.295 0.000 0.780 90 D CB 1.153 42.217 40.800 0.440 0.000 1.312 90 D HN 0.655 nan 8.370 nan 0.000 0.437 91 I N -0.388 120.260 120.570 0.130 0.000 2.428 91 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 91 I C -0.365 175.766 176.117 0.023 0.000 1.019 91 I CA -0.371 60.971 61.300 0.071 0.000 1.351 91 I CB 0.759 38.804 38.000 0.073 0.000 1.412 91 I HN 0.198 nan 8.210 nan 0.000 0.513 92 I N 5.071 125.635 120.570 -0.010 0.000 2.474 92 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 92 I C -0.062 176.053 176.117 -0.003 0.000 1.005 92 I CA -0.477 60.795 61.300 -0.047 0.000 1.113 92 I CB 2.251 40.185 38.000 -0.109 0.000 1.289 92 I HN 0.630 nan 8.210 nan 0.000 0.436 93 T N 5.627 120.189 114.554 0.013 0.000 2.767 93 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 93 T C -0.442 174.285 174.700 0.045 0.000 0.973 93 T CA -0.312 61.807 62.100 0.032 0.000 0.996 93 T CB 1.043 69.936 68.868 0.041 0.000 0.927 93 T HN 0.240 nan 8.240 nan 0.000 0.456 94 V N 2.973 122.914 119.914 0.045 0.000 2.462 94 V HA 0.524 4.644 4.120 -0.000 0.000 0.288 94 V C 0.837 176.948 176.094 0.028 0.000 1.020 94 V CA -0.966 61.373 62.300 0.064 0.000 0.857 94 V CB 1.205 33.074 31.823 0.077 0.000 1.013 94 V HN 1.136 nan 8.190 nan 0.000 0.431 95 G N 3.415 112.230 108.800 0.025 0.000 2.357 95 G HA2 0.101 4.061 3.960 -0.000 0.000 0.282 95 G HA3 0.101 4.061 3.960 -0.000 0.000 0.282 95 G C 1.272 176.176 174.900 0.008 0.000 0.910 95 G CA 0.987 46.090 45.100 0.005 0.000 1.267 95 G HN 2.372 nan 8.290 nan 0.000 0.476 96 G N -1.260 107.550 108.800 0.017 0.000 2.179 96 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 96 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 96 G C 0.381 175.289 174.900 0.014 0.000 0.977 96 G CA 0.482 45.591 45.100 0.015 0.000 0.641 96 G HN 1.290 nan 8.290 nan 0.000 0.533 97 I N 1.404 121.982 120.570 0.013 0.000 2.433 97 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 97 I C -0.096 176.028 176.117 0.012 0.000 1.001 97 I CA -0.658 60.647 61.300 0.009 0.000 1.119 97 I CB 2.181 40.183 38.000 0.003 0.000 1.289 97 I HN 0.002 nan 8.210 nan 0.000 0.438 98 T N 5.826 120.386 114.554 0.010 0.000 2.797 98 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 98 T C -0.514 174.190 174.700 0.008 0.000 0.991 98 T CA -0.575 61.533 62.100 0.014 0.000 0.979 98 T CB 1.650 70.529 68.868 0.019 0.000 0.943 98 T HN 0.444 nan 8.240 nan 0.000 0.444 99 V N 0.278 120.198 119.914 0.009 0.000 2.851 99 V HA 0.661 4.781 4.120 -0.000 0.000 0.307 99 V C -0.223 175.882 176.094 0.018 0.000 1.129 99 V CA -0.982 61.322 62.300 0.007 0.000 0.932 99 V CB 1.706 33.527 31.823 -0.004 0.000 1.024 99 V HN 0.748 nan 8.190 nan 0.000 0.426 100 T N 4.220 118.789 114.554 0.024 0.000 2.779 100 T HA 0.529 4.879 4.350 -0.000 0.000 0.296 100 T C -0.314 174.413 174.700 0.045 0.000 0.938 100 T CA 0.372 62.497 62.100 0.041 0.000 1.119 100 T CB 0.810 69.700 68.868 0.036 0.000 0.891 100 T HN 0.986 nan 8.240 nan 0.000 0.526 101 Q N 2.886 122.731 119.800 0.074 0.000 2.397 101 Q HA 0.513 4.853 4.340 -0.000 0.000 0.275 101 Q C -1.189 174.921 176.000 0.183 0.000 1.090 101 Q CA -0.742 55.118 55.803 0.094 0.000 0.809 101 Q CB 1.377 30.151 28.738 0.060 0.000 1.362 101 Q HN 0.442 nan 8.270 nan 0.000 0.431 102 M N 4.602 124.275 119.600 0.121 0.000 2.144 102 M HA 0.432 4.912 4.480 -0.000 0.000 0.356 102 M C -1.167 175.210 176.300 0.128 0.000 1.217 102 M CA -0.248 55.089 55.300 0.062 0.000 1.087 102 M CB 0.088 32.681 32.600 -0.012 0.000 1.609 102 M HN 0.711 nan 8.290 nan 0.000 0.467 103 F N 0.410 120.300 119.950 -0.101 0.000 2.650 103 F HA 0.907 5.434 4.527 -0.000 0.000 0.320 103 F C -0.049 175.670 175.800 -0.136 0.000 1.091 103 F CA -1.530 56.399 58.000 -0.117 0.000 0.962 103 F CB 0.794 39.682 39.000 -0.187 0.000 1.363 103 F HN 0.499 nan 8.300 nan 0.000 0.482 104 G N 0.282 109.063 108.800 -0.032 0.000 2.348 104 G HA2 0.498 4.458 3.960 -0.000 0.000 0.312 104 G HA3 0.498 4.458 3.960 -0.000 0.000 0.312 104 G C -1.376 173.398 174.900 -0.210 0.000 1.126 104 G CA -0.689 44.284 45.100 -0.212 0.000 0.865 104 G HN 0.675 nan 8.290 nan 0.000 0.474 105 E N 1.454 121.310 120.200 -0.572 0.000 2.081 105 E HA 0.249 4.598 4.350 -0.000 0.000 0.281 105 E C -0.361 175.923 176.600 -0.526 0.000 0.986 105 E CA -0.443 55.653 56.400 -0.508 0.000 0.796 105 E CB 2.091 31.301 29.700 -0.816 0.000 1.085 105 E HN 0.170 nan 8.360 nan 0.000 0.398 106 V N 3.215 122.981 119.914 -0.245 0.000 2.555 106 V HA 0.023 4.143 4.120 -0.000 0.000 0.286 106 V C 1.262 177.216 176.094 -0.233 0.000 1.044 106 V CA 0.441 62.551 62.300 -0.316 0.000 1.026 106 V CB 1.186 32.744 31.823 -0.442 0.000 0.981 106 V HN 0.851 nan 8.190 nan 0.000 0.480 107 T N 0.317 114.733 114.554 -0.229 0.000 3.040 107 T HA 0.342 4.692 4.350 -0.000 0.000 0.266 107 T C 0.208 174.702 174.700 -0.343 0.000 1.005 107 T CA -0.216 61.803 62.100 -0.134 0.000 0.906 107 T CB 0.097 68.995 68.868 0.049 0.000 1.082 107 T HN 0.643 nan 8.240 nan 0.000 0.531 108 E N 1.213 121.097 120.200 -0.528 0.000 2.316 108 E HA 0.471 4.821 4.350 -0.000 0.000 0.254 108 E C -1.608 174.533 176.600 -0.765 0.000 0.902 108 E CA -0.211 55.637 56.400 -0.920 0.000 0.801 108 E CB 2.057 31.485 29.700 -0.453 0.000 1.270 108 E HN 0.256 nan 8.360 nan 0.000 0.414 109 M N 5.009 124.091 119.600 -0.863 0.000 2.031 109 M HA 0.314 4.794 4.480 -0.000 0.000 0.273 109 M C -2.689 173.613 176.300 0.005 0.000 0.904 109 M CA -2.030 53.010 55.300 -0.434 0.000 0.963 109 M CB 1.452 33.809 32.600 -0.404 0.000 1.707 109 M HN 0.115 nan 8.290 nan 0.000 0.427 110 P HA 0.035 nan 4.420 nan 0.000 0.264 110 P C 0.279 177.768 177.300 0.316 0.000 1.193 110 P CA 0.359 63.651 63.100 0.320 0.000 0.763 110 P CB 0.816 32.672 31.700 0.260 0.000 0.810 111 A N 4.582 127.535 122.820 0.221 0.000 1.903 111 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 111 A C 1.080 178.700 177.584 0.059 0.000 1.191 111 A CA 1.482 53.597 52.037 0.130 0.000 0.638 111 A CB -0.786 18.256 19.000 0.071 0.000 0.823 111 A HN 0.499 nan 8.150 nan 0.000 0.451 112 L N 0.273 121.517 121.223 0.034 0.000 2.265 112 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 112 L C -1.507 175.305 176.870 -0.097 0.000 1.033 112 L CA -1.648 53.158 54.840 -0.056 0.000 0.814 112 L CB 1.560 43.594 42.059 -0.040 0.000 1.203 112 L HN 0.130 nan 8.230 nan 0.000 0.423 113 P HA 0.055 nan 4.420 nan 0.000 0.267 113 P C 1.291 178.344 177.300 -0.412 0.000 1.289 113 P CA 0.310 63.187 63.100 -0.372 0.000 0.866 113 P CB 0.235 31.672 31.700 -0.437 0.000 1.309 114 F N -0.312 119.617 119.950 -0.035 0.000 2.333 114 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 114 F C 2.407 178.193 175.800 -0.022 0.000 1.083 114 F CA 0.782 58.738 58.000 -0.074 0.000 1.395 114 F CB -0.764 38.197 39.000 -0.064 0.000 1.056 114 F HN -0.162 nan 8.300 nan 0.000 0.529 115 M N -0.428 119.218 119.600 0.077 0.000 2.374 115 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 115 M C 1.709 177.957 176.300 -0.087 0.000 1.067 115 M CA 1.321 56.611 55.300 -0.017 0.000 1.103 115 M CB -0.846 31.685 32.600 -0.116 0.000 1.402 115 M HN 0.224 nan 8.290 nan 0.000 0.444 116 L N -0.704 120.460 121.223 -0.098 0.000 2.592 116 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 116 L C 0.818 177.605 176.870 -0.138 0.000 1.127 116 L CA -0.541 54.236 54.840 -0.105 0.000 0.884 116 L CB -0.419 41.583 42.059 -0.095 0.000 1.065 116 L HN 0.009 nan 8.230 nan 0.000 0.457 117 A N 0.089 122.786 122.820 -0.205 0.000 2.320 117 A HA 0.210 4.530 4.320 -0.000 0.000 0.287 117 A C 1.059 178.413 177.584 -0.384 0.000 1.181 117 A CA -0.342 51.396 52.037 -0.498 0.000 0.831 117 A CB 0.623 19.056 19.000 -0.945 0.000 1.102 117 A HN 0.079 nan 8.150 nan 0.000 0.513 118 E N 1.671 121.608 120.200 -0.438 0.000 2.158 118 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 118 E C 0.300 176.589 176.600 -0.518 0.000 0.982 118 E CA 0.571 56.688 56.400 -0.472 0.000 0.823 118 E CB -0.090 29.279 29.700 -0.552 0.000 0.766 118 E HN 0.748 nan 8.360 nan 0.000 0.468 119 F N -0.190 119.481 119.950 -0.465 0.000 2.375 119 F HA 0.294 4.821 4.527 -0.000 0.000 0.313 119 F C 1.118 176.815 175.800 -0.170 0.000 1.176 119 F CA -0.704 57.012 58.000 -0.473 0.000 1.142 119 F CB 0.451 39.212 39.000 -0.397 0.000 1.275 119 F HN -0.327 nan 8.300 nan 0.000 0.544 120 D N 0.147 120.583 120.400 0.059 0.000 2.414 120 D HA 0.224 4.864 4.640 -0.000 0.000 0.237 120 D C 0.899 177.050 176.300 -0.248 0.000 0.975 120 D CA 1.105 55.087 54.000 -0.030 0.000 0.917 120 D CB 0.202 41.117 40.800 0.193 0.000 1.061 120 D HN 0.724 nan 8.370 nan 0.000 0.480 121 G N -0.205 108.363 108.800 -0.387 0.000 3.135 121 G HA2 0.541 4.501 3.960 -0.000 0.000 0.278 121 G HA3 0.541 4.501 3.960 -0.000 0.000 0.278 121 G C -1.431 172.813 174.900 -1.094 0.000 1.302 121 G CA -0.290 44.059 45.100 -1.253 0.000 0.880 121 G HN -0.018 nan 8.290 nan 0.000 0.574 122 V N -0.441 118.618 119.914 -1.425 0.000 2.841 122 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 122 V C -0.737 175.006 176.094 -0.585 0.000 1.090 122 V CA -0.666 61.123 62.300 -0.851 0.000 0.930 122 V CB 1.947 33.459 31.823 -0.518 0.000 1.014 122 V HN 0.519 nan 8.190 nan 0.000 0.425 123 V N 3.009 122.623 119.914 -0.501 0.000 2.304 123 V HA 0.551 4.671 4.120 -0.000 0.000 0.278 123 V C 0.827 176.827 176.094 -0.158 0.000 1.018 123 V CA -0.391 61.705 62.300 -0.340 0.000 0.814 123 V CB 1.431 32.967 31.823 -0.479 0.000 1.021 123 V HN 1.023 nan 8.190 nan 0.000 0.440 124 G N 5.021 113.794 108.800 -0.045 0.000 2.343 124 G HA2 0.346 4.306 3.960 -0.000 0.000 0.254 124 G HA3 0.346 4.306 3.960 -0.000 0.000 0.254 124 G C 0.539 175.438 174.900 -0.001 0.000 1.277 124 G CA -0.335 44.778 45.100 0.022 0.000 0.909 124 G HN 0.526 nan 8.290 nan 0.000 0.502 125 M N 2.661 122.237 119.600 -0.039 0.000 2.356 125 M HA 0.190 4.670 4.480 -0.000 0.000 0.262 125 M C 1.356 177.720 176.300 0.107 0.000 1.097 125 M CA -0.694 54.511 55.300 -0.158 0.000 0.991 125 M CB 0.213 32.504 32.600 -0.515 0.000 1.450 125 M HN 0.521 nan 8.290 nan 0.000 0.495 126 G N 0.063 108.972 108.800 0.182 0.000 2.621 126 G HA2 0.404 4.364 3.960 -0.000 0.000 0.271 126 G HA3 0.404 4.364 3.960 -0.000 0.000 0.271 126 G C -0.641 174.319 174.900 0.099 0.000 1.236 126 G CA -0.495 44.773 45.100 0.280 0.000 0.958 126 G HN 0.137 nan 8.290 nan 0.000 0.512 127 F N -0.785 119.181 119.950 0.028 0.000 2.410 127 F HA 0.244 4.771 4.527 -0.000 0.000 0.334 127 F C 1.728 177.539 175.800 0.019 0.000 1.134 127 F CA -0.427 57.564 58.000 -0.014 0.000 1.227 127 F CB 1.175 40.085 39.000 -0.150 0.000 1.194 127 F HN 0.314 nan 8.300 nan 0.000 0.571 128 I N 0.896 121.592 120.570 0.209 0.000 2.335 128 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 128 I C 1.703 177.881 176.117 0.101 0.000 1.129 128 I CA 1.385 62.761 61.300 0.127 0.000 1.402 128 I CB -0.067 37.993 38.000 0.100 0.000 1.069 128 I HN 0.681 nan 8.210 nan 0.000 0.424 129 E N 0.551 120.814 120.200 0.106 0.000 2.273 129 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 129 E C 1.716 178.339 176.600 0.039 0.000 1.002 129 E CA 1.083 57.509 56.400 0.043 0.000 0.828 129 E CB -0.042 29.651 29.700 -0.012 0.000 0.747 129 E HN 0.576 nan 8.360 nan 0.000 0.491 130 Q N -0.768 119.075 119.800 0.071 0.000 2.282 130 Q HA 0.290 4.630 4.340 -0.000 0.000 0.206 130 Q C -0.020 176.012 176.000 0.053 0.000 0.878 130 Q CA 0.128 55.967 55.803 0.059 0.000 0.944 130 Q CB 0.876 29.667 28.738 0.088 0.000 1.100 130 Q HN 0.150 nan 8.270 nan 0.000 0.509 131 A N 1.774 124.629 122.820 0.058 0.000 2.488 131 A HA 0.230 4.550 4.320 -0.000 0.000 0.249 131 A C 0.245 177.840 177.584 0.018 0.000 1.083 131 A CA -0.149 51.915 52.037 0.046 0.000 0.768 131 A CB 0.142 19.173 19.000 0.051 0.000 1.017 131 A HN 0.129 nan 8.150 nan 0.000 0.496 132 I N 1.999 122.572 120.570 0.004 0.000 2.474 132 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 132 I C 1.491 177.599 176.117 -0.016 0.000 1.048 132 I CA 1.456 62.745 61.300 -0.018 0.000 1.383 132 I CB 0.240 38.212 38.000 -0.046 0.000 1.412 132 I HN 1.112 nan 8.210 nan 0.000 0.531 133 G N 6.047 114.836 108.800 -0.019 0.000 2.162 133 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 133 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 133 G C 0.810 175.704 174.900 -0.009 0.000 0.976 133 G CA 0.332 45.421 45.100 -0.018 0.000 0.655 133 G HN 0.747 nan 8.290 nan 0.000 0.533 134 R N -2.410 118.089 120.500 -0.001 0.000 3.516 134 R HA -0.178 4.162 4.340 -0.000 0.000 0.271 134 R C 0.559 176.866 176.300 0.010 0.000 1.098 134 R CA 0.797 56.901 56.100 0.008 0.000 0.732 134 R CB -2.304 27.998 30.300 0.004 0.000 1.152 134 R HN 0.598 nan 8.270 nan 0.000 0.455 135 V N 1.036 120.957 119.914 0.011 0.000 2.614 135 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 135 V C 1.288 177.400 176.094 0.029 0.000 1.049 135 V CA 0.090 62.398 62.300 0.013 0.000 1.038 135 V CB 1.690 33.519 31.823 0.011 0.000 0.980 135 V HN 0.169 nan 8.190 nan 0.000 0.481 136 T N 7.850 122.421 114.554 0.028 0.000 2.817 136 T HA 0.164 4.514 4.350 -0.000 0.000 0.295 136 T C -2.255 172.474 174.700 0.048 0.000 0.958 136 T CA -0.408 61.715 62.100 0.038 0.000 1.157 136 T CB 0.561 69.447 68.868 0.029 0.000 0.898 136 T HN 0.509 nan 8.240 nan 0.000 0.536 137 P HA 0.173 nan 4.420 nan 0.000 0.269 137 P C 1.159 178.502 177.300 0.073 0.000 1.209 137 P CA -0.349 62.795 63.100 0.075 0.000 0.776 137 P CB 0.565 32.321 31.700 0.093 0.000 0.876 138 I N 2.107 122.720 120.570 0.070 0.000 2.208 138 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 138 I C 1.768 177.935 176.117 0.082 0.000 1.097 138 I CA 1.498 62.835 61.300 0.062 0.000 1.363 138 I CB -0.152 37.879 38.000 0.052 0.000 1.051 138 I HN 0.302 nan 8.210 nan 0.000 0.413 139 F N 1.500 121.428 119.950 -0.036 0.000 2.234 139 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 139 F C 2.026 177.836 175.800 0.018 0.000 1.087 139 F CA 1.687 59.671 58.000 -0.027 0.000 1.340 139 F CB -0.123 38.846 39.000 -0.051 0.000 1.031 139 F HN 0.153 nan 8.300 nan 0.000 0.500 140 D N 0.102 120.536 120.400 0.057 0.000 2.097 140 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 140 D C 1.798 178.053 176.300 -0.075 0.000 0.989 140 D CA 1.534 55.529 54.000 -0.008 0.000 0.827 140 D CB -0.682 40.149 40.800 0.052 0.000 0.966 140 D HN 0.401 nan 8.370 nan 0.000 0.456 141 N N -0.008 118.665 118.700 -0.045 0.000 2.149 141 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 141 N C 1.910 177.364 175.510 -0.094 0.000 1.019 141 N CA 0.491 53.513 53.050 -0.047 0.000 0.857 141 N CB 0.062 38.540 38.487 -0.016 0.000 0.997 141 N HN 0.158 nan 8.380 nan 0.000 0.426 142 I N 0.817 121.291 120.570 -0.160 0.000 2.252 142 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 142 I C 1.956 177.919 176.117 -0.255 0.000 1.102 142 I CA 0.959 62.136 61.300 -0.206 0.000 1.385 142 I CB -0.191 37.647 38.000 -0.270 0.000 1.064 142 I HN 0.151 nan 8.210 nan 0.000 0.414 143 I N 0.210 120.555 120.570 -0.375 0.000 2.264 143 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 143 I C 2.517 178.554 176.117 -0.133 0.000 1.111 143 I CA 1.193 62.325 61.300 -0.281 0.000 1.382 143 I CB -0.281 37.561 38.000 -0.262 0.000 1.060 143 I HN 0.151 nan 8.210 nan 0.000 0.418 144 S N 0.080 115.718 115.700 -0.102 0.000 2.442 144 S HA -0.201 4.269 4.470 -0.000 0.000 0.236 144 S C 1.818 176.390 174.600 -0.046 0.000 1.007 144 S CA 1.067 59.234 58.200 -0.055 0.000 0.965 144 S CB -0.192 62.985 63.200 -0.038 0.000 0.773 144 S HN 0.512 nan 8.310 nan 0.000 0.504 145 Q N -0.054 119.711 119.800 -0.059 0.000 2.378 145 Q HA 0.101 4.441 4.340 -0.000 0.000 0.205 145 Q C 1.386 177.366 176.000 -0.034 0.000 0.954 145 Q CA 0.427 56.205 55.803 -0.041 0.000 0.901 145 Q CB -0.134 28.578 28.738 -0.043 0.000 0.981 145 Q HN 0.594 nan 8.270 nan 0.000 0.483 146 G N 1.372 110.146 108.800 -0.043 0.000 2.305 146 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 146 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 146 G C 0.678 175.566 174.900 -0.020 0.000 1.036 146 G CA 0.555 45.638 45.100 -0.029 0.000 0.887 146 G HN 0.436 nan 8.290 nan 0.000 0.505 147 V N -3.272 116.626 119.914 -0.027 0.000 3.570 147 V HA 0.517 4.636 4.120 -0.000 0.000 0.257 147 V C 1.417 177.509 176.094 -0.004 0.000 1.272 147 V CA 0.270 62.563 62.300 -0.013 0.000 1.079 147 V CB 0.023 31.838 31.823 -0.013 0.000 0.829 147 V HN 0.318 nan 8.190 nan 0.000 0.454 148 L N 2.031 123.246 121.223 -0.013 0.000 2.455 148 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 148 L C 1.793 178.683 176.870 0.033 0.000 1.174 148 L CA 0.277 55.127 54.840 0.016 0.000 0.869 148 L CB 0.713 42.777 42.059 0.008 0.000 1.130 148 L HN 0.248 nan 8.230 nan 0.000 0.474 149 K N 2.224 122.653 120.400 0.048 0.000 2.103 149 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 149 K C 0.042 176.676 176.600 0.056 0.000 1.048 149 K CA 1.313 57.629 56.287 0.047 0.000 0.930 149 K CB 0.321 32.852 32.500 0.051 0.000 0.716 149 K HN 0.624 nan 8.250 nan 0.000 0.444 150 E N -0.259 119.990 120.200 0.082 0.000 2.383 150 E HA 0.039 4.389 4.350 -0.000 0.000 0.275 150 E C -1.530 175.159 176.600 0.148 0.000 0.918 150 E CA -0.593 55.862 56.400 0.093 0.000 0.764 150 E CB 1.654 31.405 29.700 0.085 0.000 1.252 150 E HN -0.002 nan 8.360 nan 0.000 0.449 151 D N 2.624 123.115 120.400 0.151 0.000 2.934 151 D HA 0.122 4.762 4.640 -0.000 0.000 0.237 151 D C -0.864 175.637 176.300 0.335 0.000 1.158 151 D CA 0.135 54.283 54.000 0.246 0.000 0.971 151 D CB -0.311 40.596 40.800 0.179 0.000 1.123 151 D HN 0.265 nan 8.370 nan 0.000 0.467 152 V N -1.206 118.916 119.914 0.347 0.000 3.206 152 V HA 0.835 4.955 4.120 -0.000 0.000 0.305 152 V C -1.260 174.941 176.094 0.179 0.000 1.257 152 V CA -1.185 61.197 62.300 0.136 0.000 1.057 152 V CB 2.030 33.847 31.823 -0.010 0.000 1.075 152 V HN 0.033 nan 8.190 nan 0.000 0.443 153 F N -0.498 119.397 119.950 -0.092 0.000 2.591 153 F HA 0.944 5.471 4.527 -0.000 0.000 0.309 153 F C -0.484 175.311 175.800 -0.009 0.000 1.098 153 F CA -0.684 57.243 58.000 -0.123 0.000 0.937 153 F CB 1.555 40.328 39.000 -0.378 0.000 1.250 153 F HN 0.552 nan 8.300 nan 0.000 0.447 154 S N 1.688 117.489 115.700 0.168 0.000 2.568 154 S HA 0.768 5.238 4.470 -0.000 0.000 0.302 154 S C -1.567 172.989 174.600 -0.073 0.000 1.082 154 S CA -0.568 57.694 58.200 0.103 0.000 1.009 154 S CB 1.598 64.944 63.200 0.242 0.000 1.069 154 S HN 0.498 nan 8.310 nan 0.000 0.500 155 F N 1.765 121.493 119.950 -0.371 0.000 2.540 155 F HA 0.513 5.040 4.527 -0.000 0.000 0.317 155 F C -0.760 174.631 175.800 -0.683 0.000 1.104 155 F CA -0.745 56.987 58.000 -0.447 0.000 0.913 155 F CB 1.526 40.270 39.000 -0.425 0.000 1.170 155 F HN 0.591 nan 8.300 nan 0.000 0.450 156 Y N 4.208 124.262 120.300 -0.409 0.000 2.329 156 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 156 Y C -1.997 173.901 175.900 -0.003 0.000 0.992 156 Y CA -1.539 56.423 58.100 -0.231 0.000 1.151 156 Y CB 0.880 39.300 38.460 -0.067 0.000 1.150 156 Y HN 0.579 nan 8.280 nan 0.000 0.450 157 Y N 6.589 126.475 120.300 -0.690 0.000 2.388 157 Y HA 0.255 4.805 4.550 -0.000 0.000 0.328 157 Y C 0.433 175.902 175.900 -0.719 0.000 0.963 157 Y CA -1.036 56.628 58.100 -0.727 0.000 1.240 157 Y CB 1.224 39.154 38.460 -0.882 0.000 1.118 157 Y HN 0.704 nan 8.280 nan 0.000 0.484 158 N N 2.651 121.028 118.700 -0.538 0.000 2.317 158 N HA 0.197 4.937 4.740 -0.000 0.000 0.245 158 N C -0.378 175.138 175.510 0.010 0.000 1.294 158 N CA -0.513 52.365 53.050 -0.287 0.000 0.924 158 N CB 0.780 39.215 38.487 -0.086 0.000 1.186 158 N HN 0.608 nan 8.380 nan 0.000 0.495 159 R N 0.562 121.080 120.500 0.029 0.000 2.560 159 R HA 0.090 4.430 4.340 -0.000 0.000 0.270 159 R C -0.454 175.858 176.300 0.020 0.000 1.074 159 R CA -0.597 55.523 56.100 0.033 0.000 1.140 159 R CB 0.365 30.674 30.300 0.015 0.000 1.073 159 R HN 0.563 nan 8.270 nan 0.000 0.527 160 D N -0.042 120.357 120.400 -0.001 0.000 2.419 160 D HA 0.008 4.648 4.640 -0.000 0.000 0.236 160 D C -0.770 175.524 176.300 -0.011 0.000 1.165 160 D CA 0.859 54.841 54.000 -0.029 0.000 0.882 160 D CB 0.829 41.611 40.800 -0.030 0.000 1.201 160 D HN 0.261 nan 8.370 nan 0.000 0.443 161 S N 1.029 116.720 115.700 -0.015 0.000 2.546 161 S HA 0.185 4.655 4.470 -0.000 0.000 0.272 161 S C -0.158 174.444 174.600 0.002 0.000 1.140 161 S CA -0.668 57.533 58.200 0.003 0.000 0.920 161 S CB 1.316 64.525 63.200 0.015 0.000 1.083 161 S HN 0.461 nan 8.310 nan 0.000 0.476 162 E N 2.833 123.039 120.200 0.009 0.000 2.320 162 E HA 0.169 4.519 4.350 -0.000 0.000 0.189 162 E C -0.076 176.534 176.600 0.016 0.000 1.100 162 E CA -0.071 56.336 56.400 0.011 0.000 1.009 162 E CB -0.208 29.499 29.700 0.012 0.000 1.145 162 E HN 0.675 nan 8.360 nan 0.000 0.454 163 N N -1.865 116.845 118.700 0.017 0.000 2.324 163 N HA 0.159 4.899 4.740 -0.000 0.000 0.285 163 N C -0.936 174.586 175.510 0.021 0.000 1.076 163 N CA -0.820 52.242 53.050 0.020 0.000 0.864 163 N CB 1.777 40.276 38.487 0.021 0.000 1.632 163 N HN -0.232 nan 8.380 nan 0.000 0.478 164 S N 1.052 116.765 115.700 0.022 0.000 4.085 164 S HA -0.016 4.454 4.470 -0.000 0.000 0.189 164 S C 0.760 175.375 174.600 0.024 0.000 1.392 164 S CA -0.195 58.018 58.200 0.022 0.000 0.972 164 S CB -0.625 62.589 63.200 0.023 0.000 1.482 164 S HN 0.728 nan 8.310 nan 0.000 0.446 165 Q N -0.346 119.470 119.800 0.027 0.000 2.427 165 Q HA 0.141 4.481 4.340 -0.000 0.000 0.249 165 Q C 0.345 176.372 176.000 0.044 0.000 0.783 165 Q CA -0.192 55.631 55.803 0.032 0.000 0.978 165 Q CB -0.046 28.709 28.738 0.030 0.000 1.273 165 Q HN 0.453 nan 8.270 nan 0.000 0.524 166 S N 2.824 118.552 115.700 0.048 0.000 2.545 166 S HA 0.514 4.984 4.470 -0.000 0.000 0.275 166 S C 0.360 175.002 174.600 0.071 0.000 1.299 166 S CA -1.027 57.216 58.200 0.071 0.000 1.048 166 S CB 0.768 64.013 63.200 0.074 0.000 0.938 166 S HN 0.426 nan 8.310 nan 0.000 0.496 167 L N 1.596 122.882 121.223 0.104 0.000 2.410 167 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 167 L C 1.259 178.181 176.870 0.086 0.000 1.152 167 L CA -0.590 54.307 54.840 0.094 0.000 0.855 167 L CB -0.244 41.890 42.059 0.126 0.000 1.129 167 L HN 0.781 nan 8.230 nan 0.000 0.463 168 G N 2.646 111.459 108.800 0.021 0.000 2.432 168 G HA2 0.327 4.287 3.960 -0.000 0.000 0.219 168 G HA3 0.327 4.287 3.960 -0.000 0.000 0.219 168 G C 0.608 175.547 174.900 0.065 0.000 1.135 168 G CA 0.564 45.653 45.100 -0.018 0.000 0.767 168 G HN 1.216 nan 8.290 nan 0.000 0.550 169 G N -2.077 106.777 108.800 0.089 0.000 2.356 169 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 169 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 169 G C -1.958 173.035 174.900 0.156 0.000 1.423 169 G CA -0.221 44.944 45.100 0.109 0.000 0.806 169 G HN 0.456 nan 8.290 nan 0.000 0.527 170 Q N -0.490 119.413 119.800 0.172 0.000 2.295 170 Q HA 0.605 4.945 4.340 -0.000 0.000 0.268 170 Q C -1.944 173.985 176.000 -0.117 0.000 1.010 170 Q CA -0.854 54.983 55.803 0.057 0.000 0.856 170 Q CB 2.477 31.284 28.738 0.114 0.000 1.349 170 Q HN 0.843 nan 8.270 nan 0.000 0.412 171 I N 3.934 124.316 120.570 -0.314 0.000 2.378 171 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 171 I C -1.457 174.459 176.117 -0.335 0.000 0.992 171 I CA -0.910 60.031 61.300 -0.599 0.000 1.154 171 I CB 1.554 38.886 38.000 -1.115 0.000 1.315 171 I HN 0.488 nan 8.210 nan 0.000 0.448 172 V N 8.111 127.916 119.914 -0.182 0.000 2.398 172 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 172 V C -0.292 175.817 176.094 0.025 0.000 1.026 172 V CA -0.670 61.616 62.300 -0.024 0.000 0.868 172 V CB 1.426 33.319 31.823 0.116 0.000 0.982 172 V HN 0.472 nan 8.190 nan 0.000 0.443 173 L N 4.557 125.804 121.223 0.040 0.000 2.257 173 L HA 0.732 5.072 4.340 -0.000 0.000 0.290 173 L C 1.024 178.012 176.870 0.195 0.000 1.044 173 L CA 1.090 56.030 54.840 0.167 0.000 0.810 173 L CB 0.499 42.630 42.059 0.120 0.000 1.193 173 L HN 0.951 nan 8.230 nan 0.000 0.425 174 G N 2.112 111.080 108.800 0.280 0.000 2.176 174 G HA2 0.032 3.992 3.960 -0.000 0.000 0.232 174 G HA3 0.032 3.992 3.960 -0.000 0.000 0.232 174 G C 0.347 175.341 174.900 0.157 0.000 0.986 174 G CA 0.083 45.308 45.100 0.208 0.000 0.643 174 G HN 1.240 nan 8.290 nan 0.000 0.522 175 G N -1.633 107.261 108.800 0.158 0.000 2.364 175 G HA2 0.704 4.664 3.960 -0.000 0.000 0.286 175 G HA3 0.704 4.664 3.960 -0.000 0.000 0.286 175 G C -1.037 173.976 174.900 0.188 0.000 1.241 175 G CA 0.714 45.901 45.100 0.145 0.000 0.887 175 G HN 1.268 nan 8.290 nan 0.000 0.484 176 S N -0.147 115.699 115.700 0.243 0.000 2.549 176 S HA 0.579 5.049 4.470 -0.000 0.000 0.280 176 S C -1.879 172.925 174.600 0.341 0.000 1.109 176 S CA -0.576 57.857 58.200 0.389 0.000 0.905 176 S CB 2.121 65.592 63.200 0.452 0.000 1.081 176 S HN 0.669 nan 8.310 nan 0.000 0.477 177 D N 1.940 122.556 120.400 0.359 0.000 2.396 177 D HA 0.389 5.029 4.640 -0.000 0.000 0.225 177 D C -1.856 174.415 176.300 -0.049 0.000 1.121 177 D CA -2.259 51.844 54.000 0.172 0.000 0.853 177 D CB 1.409 42.350 40.800 0.236 0.000 1.043 177 D HN 0.034 nan 8.370 nan 0.000 0.500 178 P HA -0.167 nan 4.420 nan 0.000 0.221 178 P C 1.072 177.957 177.300 -0.691 0.000 1.145 178 P CA 0.861 63.523 63.100 -0.730 0.000 0.795 178 P CB 0.333 31.790 31.700 -0.405 0.000 0.775 179 Q N -0.639 118.877 119.800 -0.474 0.000 2.291 179 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 179 Q C 0.631 176.162 176.000 -0.782 0.000 0.976 179 Q CA 1.710 57.170 55.803 -0.572 0.000 0.875 179 Q CB -0.788 27.615 28.738 -0.559 0.000 0.927 179 Q HN 0.404 nan 8.270 nan 0.000 0.450 180 H N -1.212 117.644 119.070 -0.357 0.000 2.475 180 H HA 0.274 4.830 4.556 -0.000 0.000 0.276 180 H C -1.326 173.912 175.328 -0.149 0.000 1.126 180 H CA -0.185 55.660 56.048 -0.339 0.000 1.023 180 H CB 0.230 29.663 29.762 -0.549 0.000 1.669 180 H HN 0.222 nan 8.280 nan 0.000 0.573 181 Y N -1.309 118.817 120.300 -0.290 0.000 2.565 181 Y HA 0.417 4.967 4.550 -0.000 0.000 0.330 181 Y C -1.661 174.080 175.900 -0.264 0.000 1.150 181 Y CA -1.441 56.494 58.100 -0.274 0.000 1.055 181 Y CB 1.185 39.329 38.460 -0.526 0.000 1.337 181 Y HN 0.112 nan 8.280 nan 0.000 0.457 182 E N 1.892 122.076 120.200 -0.027 0.000 2.378 182 E HA 0.770 5.120 4.350 -0.000 0.000 0.265 182 E C 0.092 176.706 176.600 0.022 0.000 0.932 182 E CA -1.110 55.237 56.400 -0.088 0.000 0.795 182 E CB 2.481 32.132 29.700 -0.083 0.000 1.296 182 E HN 1.613 nan 8.360 nan 0.000 0.438 183 G N 0.988 109.785 108.800 -0.005 0.000 2.642 183 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 183 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 183 G C -0.993 173.924 174.900 0.029 0.000 1.338 183 G CA -0.175 44.944 45.100 0.032 0.000 0.883 183 G HN 0.731 nan 8.290 nan 0.000 0.570 184 N N -1.098 117.623 118.700 0.035 0.000 2.443 184 N HA 0.624 5.364 4.740 -0.000 0.000 0.293 184 N C -0.368 175.071 175.510 -0.118 0.000 1.159 184 N CA -0.726 52.295 53.050 -0.048 0.000 0.904 184 N CB 1.245 39.686 38.487 -0.076 0.000 1.214 184 N HN 0.374 nan 8.380 nan 0.000 0.513 185 F N 0.756 120.612 119.950 -0.157 0.000 2.459 185 F HA 0.127 4.654 4.527 -0.000 0.000 0.346 185 F C 0.374 175.898 175.800 -0.460 0.000 1.128 185 F CA 0.228 58.026 58.000 -0.336 0.000 1.268 185 F CB 0.509 39.155 39.000 -0.589 0.000 1.161 185 F HN 0.380 nan 8.300 nan 0.000 0.583 186 H N 1.934 120.982 119.070 -0.036 0.000 2.589 186 H HA 0.331 4.887 4.556 -0.000 0.000 0.335 186 H C -1.210 174.049 175.328 -0.116 0.000 1.019 186 H CA -0.595 55.476 56.048 0.037 0.000 1.213 186 H CB 0.843 30.701 29.762 0.160 0.000 1.472 186 H HN 0.372 nan 8.280 nan 0.000 0.508 187 Y N 2.368 122.754 120.300 0.143 0.000 2.403 187 Y HA 0.517 5.067 4.550 -0.000 0.000 0.323 187 Y C 0.137 176.076 175.900 0.066 0.000 1.226 187 Y CA -0.771 57.349 58.100 0.033 0.000 1.235 187 Y CB 1.175 39.613 38.460 -0.038 0.000 1.248 187 Y HN 0.392 nan 8.280 nan 0.000 0.489 188 I N 1.646 122.317 120.570 0.168 0.000 2.534 188 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 188 I C -0.928 175.241 176.117 0.086 0.000 1.077 188 I CA -0.744 60.630 61.300 0.123 0.000 1.051 188 I CB 1.860 39.925 38.000 0.109 0.000 1.234 188 I HN 0.631 nan 8.210 nan 0.000 0.425 189 N N 5.045 123.788 118.700 0.072 0.000 2.482 189 N HA 0.382 5.122 4.740 -0.000 0.000 0.260 189 N C -0.651 174.882 175.510 0.038 0.000 1.236 189 N CA -0.570 52.507 53.050 0.046 0.000 0.938 189 N CB 0.891 39.393 38.487 0.026 0.000 1.128 189 N HN 0.354 nan 8.380 nan 0.000 0.448 190 L N 2.024 123.262 121.223 0.026 0.000 2.452 190 L HA 0.090 4.430 4.340 -0.000 0.000 0.267 190 L C 1.583 178.436 176.870 -0.028 0.000 1.188 190 L CA -0.134 54.709 54.840 0.004 0.000 0.821 190 L CB 0.579 42.606 42.059 -0.054 0.000 1.102 190 L HN 0.630 nan 8.230 nan 0.000 0.470 191 I N 0.403 120.954 120.570 -0.032 0.000 2.353 191 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 191 I C 0.574 176.646 176.117 -0.074 0.000 1.119 191 I CA 1.205 62.482 61.300 -0.038 0.000 1.417 191 I CB 0.001 37.986 38.000 -0.025 0.000 1.078 191 I HN 0.493 nan 8.210 nan 0.000 0.421 192 K N -0.034 120.291 120.400 -0.126 0.000 2.570 192 K HA 0.191 4.511 4.320 -0.000 0.000 0.256 192 K C -0.568 175.832 176.600 -0.332 0.000 0.939 192 K CA -0.405 55.775 56.287 -0.179 0.000 0.833 192 K CB 1.193 33.604 32.500 -0.148 0.000 1.318 192 K HN -0.152 nan 8.250 nan 0.000 0.433 193 T N 1.752 116.076 114.554 -0.383 0.000 2.937 193 T HA 0.402 4.752 4.350 -0.000 0.000 0.316 193 T C 1.058 175.228 174.700 -0.883 0.000 1.079 193 T CA 2.228 63.908 62.100 -0.700 0.000 1.131 193 T CB -0.096 68.513 68.868 -0.432 0.000 1.000 193 T HN 1.202 nan 8.240 nan 0.000 0.549 194 G N 1.929 109.659 108.800 -1.783 0.000 2.201 194 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.212 194 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.212 194 G C -0.156 174.354 174.900 -0.651 0.000 0.994 194 G CA -0.048 44.452 45.100 -1.000 0.000 0.644 194 G HN 1.167 nan 8.290 nan 0.000 0.508 195 V N -1.036 118.404 119.914 -0.790 0.000 2.891 195 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 195 V C -0.597 175.415 176.094 -0.136 0.000 1.171 195 V CA -0.897 61.266 62.300 -0.229 0.000 0.943 195 V CB 1.668 33.427 31.823 -0.107 0.000 1.037 195 V HN 0.306 nan 8.190 nan 0.000 0.427 196 W N 2.997 124.464 121.300 0.279 0.000 1.496 196 W HA 0.502 5.162 4.660 -0.000 0.000 0.422 196 W C 0.530 177.138 176.519 0.148 0.000 0.638 196 W CA 0.034 57.548 57.345 0.281 0.000 2.105 196 W CB 0.364 30.021 29.460 0.329 0.000 1.639 196 W HN 0.557 nan 8.180 nan 0.000 0.304 197 Q N 2.508 122.445 119.800 0.229 0.000 2.356 197 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 197 Q C -0.408 175.647 176.000 0.091 0.000 1.058 197 Q CA -0.751 55.136 55.803 0.140 0.000 0.802 197 Q CB 1.821 30.609 28.738 0.083 0.000 1.303 197 Q HN 0.435 nan 8.270 nan 0.000 0.444 198 I N -0.793 119.824 120.570 0.078 0.000 3.002 198 I HA 0.571 4.741 4.170 -0.000 0.000 0.310 198 I C -0.847 175.291 176.117 0.035 0.000 1.087 198 I CA -1.306 60.026 61.300 0.053 0.000 1.017 198 I CB 2.024 40.060 38.000 0.060 0.000 1.226 198 I HN 0.492 nan 8.210 nan 0.000 0.443 199 Q N 2.827 122.643 119.800 0.026 0.000 2.314 199 Q HA 0.437 4.777 4.340 -0.000 0.000 0.258 199 Q C -0.938 175.064 176.000 0.004 0.000 0.954 199 Q CA 0.079 55.891 55.803 0.014 0.000 0.890 199 Q CB 1.197 29.938 28.738 0.006 0.000 1.210 199 Q HN 0.740 nan 8.270 nan 0.000 0.410 200 M N 3.986 123.578 119.600 -0.013 0.000 2.243 200 M HA 0.337 4.817 4.480 -0.000 0.000 0.324 200 M C -0.407 175.855 176.300 -0.063 0.000 1.031 200 M CA -0.198 55.078 55.300 -0.040 0.000 0.949 200 M CB 1.198 33.743 32.600 -0.091 0.000 1.615 200 M HN 0.662 nan 8.290 nan 0.000 0.430 201 K N 2.545 122.877 120.400 -0.113 0.000 2.228 201 K HA 0.323 4.643 4.320 -0.000 0.000 0.202 201 K C 0.440 176.957 176.600 -0.138 0.000 1.051 201 K CA 0.620 56.785 56.287 -0.204 0.000 0.960 201 K CB 0.424 32.613 32.500 -0.519 0.000 0.743 201 K HN 0.866 nan 8.250 nan 0.000 0.458 202 G N -0.415 108.343 108.800 -0.070 0.000 2.411 202 G HA2 0.360 4.320 3.960 -0.000 0.000 0.295 202 G HA3 0.360 4.320 3.960 -0.000 0.000 0.295 202 G C -1.902 172.939 174.900 -0.099 0.000 1.542 202 G CA -0.813 44.256 45.100 -0.051 0.000 0.814 202 G HN -0.137 nan 8.290 nan 0.000 0.557 203 V N 1.153 120.962 119.914 -0.177 0.000 2.487 203 V HA 0.776 4.896 4.120 -0.000 0.000 0.298 203 V C 0.177 176.128 176.094 -0.237 0.000 1.028 203 V CA -0.515 61.577 62.300 -0.348 0.000 0.860 203 V CB 1.507 33.002 31.823 -0.546 0.000 0.991 203 V HN 1.268 nan 8.190 nan 0.000 0.427 204 S N 3.757 119.292 115.700 -0.275 0.000 2.513 204 S HA 0.835 5.305 4.470 -0.000 0.000 0.299 204 S C -0.953 173.536 174.600 -0.184 0.000 1.087 204 S CA -0.772 57.327 58.200 -0.170 0.000 1.012 204 S CB 2.013 65.145 63.200 -0.113 0.000 1.044 204 S HN 0.407 nan 8.310 nan 0.000 0.485 205 V N 2.954 122.803 119.914 -0.108 0.000 2.326 205 V HA 0.765 4.885 4.120 -0.000 0.000 0.281 205 V C 1.036 177.107 176.094 -0.038 0.000 1.015 205 V CA 0.588 62.840 62.300 -0.080 0.000 0.823 205 V CB 0.016 31.805 31.823 -0.056 0.000 1.009 205 V HN 1.611 nan 8.190 nan 0.000 0.436 206 G N 5.065 113.850 108.800 -0.024 0.000 2.553 206 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 206 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 206 G C 0.256 175.145 174.900 -0.019 0.000 1.277 206 G CA -0.075 45.022 45.100 -0.007 0.000 0.910 206 G HN 0.794 nan 8.290 nan 0.000 0.576 207 S N 1.295 116.988 115.700 -0.011 0.000 3.513 207 S HA 0.575 5.045 4.470 -0.000 0.000 0.209 207 S C 0.209 174.801 174.600 -0.014 0.000 1.446 207 S CA 0.756 58.947 58.200 -0.015 0.000 1.150 207 S CB -0.374 62.820 63.200 -0.009 0.000 1.266 207 S HN 1.907 nan 8.310 nan 0.000 0.502 208 S N -0.505 115.183 115.700 -0.020 0.000 2.561 208 S HA 0.146 4.616 4.470 -0.000 0.000 0.292 208 S C -0.597 173.989 174.600 -0.024 0.000 1.107 208 S CA -0.798 57.393 58.200 -0.016 0.000 0.969 208 S CB 0.441 63.636 63.200 -0.008 0.000 1.150 208 S HN 0.051 nan 8.310 nan 0.000 0.451 209 T N 4.527 119.069 114.554 -0.020 0.000 3.842 209 T HA 0.218 4.568 4.350 -0.000 0.000 0.267 209 T C 1.269 175.962 174.700 -0.012 0.000 1.173 209 T CA -0.146 61.940 62.100 -0.024 0.000 1.142 209 T CB -0.987 67.876 68.868 -0.008 0.000 1.191 209 T HN 0.707 nan 8.240 nan 0.000 0.895 210 L N 0.759 121.975 121.223 -0.012 0.000 2.592 210 L HA 0.507 4.847 4.340 -0.000 0.000 0.227 210 L C 0.231 177.117 176.870 0.025 0.000 1.127 210 L CA 0.565 55.408 54.840 0.006 0.000 0.884 210 L CB -0.477 41.585 42.059 0.005 0.000 1.065 210 L HN 0.306 nan 8.230 nan 0.000 0.457 211 L N -1.320 119.919 121.223 0.026 0.000 2.301 211 L HA 0.356 4.696 4.340 -0.000 0.000 0.264 211 L C 0.596 177.511 176.870 0.075 0.000 1.016 211 L CA -1.152 53.739 54.840 0.085 0.000 0.821 211 L CB 1.863 44.014 42.059 0.153 0.000 1.346 211 L HN 0.070 nan 8.230 nan 0.000 0.429 212 c N 1.383 120.075 118.600 0.154 0.000 3.989 212 c HA -0.170 4.400 4.570 -0.000 0.000 0.297 212 c C 0.864 174.984 174.090 0.050 0.000 1.435 212 c CA 0.014 56.422 56.329 0.131 0.000 2.040 212 c CB -2.386 40.178 42.510 0.090 0.000 1.308 212 c HN 0.869 nan 8.230 nan 0.000 0.704 213 E N 0.505 120.732 120.200 0.043 0.000 2.391 213 E HA 0.373 4.723 4.350 -0.000 0.000 0.255 213 E C 1.065 177.677 176.600 0.020 0.000 1.187 213 E CA 0.613 57.024 56.400 0.019 0.000 0.941 213 E CB 0.180 29.891 29.700 0.019 0.000 1.010 213 E HN 0.511 nan 8.360 nan 0.000 0.458 214 D N -0.745 119.658 120.400 0.005 0.000 2.880 214 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 214 D C 0.364 176.667 176.300 0.005 0.000 1.059 214 D CA 1.883 55.886 54.000 0.005 0.000 1.019 214 D CB -1.494 39.316 40.800 0.016 0.000 1.112 214 D HN 0.819 nan 8.370 nan 0.000 0.424 215 G N -0.912 107.890 108.800 0.004 0.000 2.662 215 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 215 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 215 G C 0.059 174.987 174.900 0.048 0.000 1.271 215 G CA -0.120 44.983 45.100 0.005 0.000 0.816 215 G HN 1.447 nan 8.290 nan 0.000 0.608 216 c N -1.107 117.527 118.600 0.058 0.000 3.211 216 c HA 0.806 5.376 4.570 -0.000 0.000 0.350 216 c C -0.790 173.367 174.090 0.112 0.000 1.413 216 c CA -1.220 55.183 56.329 0.124 0.000 1.203 216 c CB 0.744 43.402 42.510 0.246 0.000 1.506 216 c HN 1.387 nan 8.230 nan 0.000 0.448 217 L N 1.678 123.001 121.223 0.168 0.000 2.344 217 L HA 0.827 5.167 4.340 -0.000 0.000 0.272 217 L C 0.505 177.480 176.870 0.175 0.000 1.035 217 L CA 0.123 55.044 54.840 0.134 0.000 0.807 217 L CB 1.511 43.636 42.059 0.110 0.000 1.237 217 L HN 1.261 nan 8.230 nan 0.000 0.442 218 A N 3.197 126.076 122.820 0.098 0.000 2.414 218 A HA 0.553 4.873 4.320 -0.000 0.000 0.286 218 A C -1.477 176.147 177.584 0.067 0.000 1.073 218 A CA -0.433 51.644 52.037 0.066 0.000 0.727 218 A CB 0.957 19.916 19.000 -0.068 0.000 1.215 218 A HN 0.537 nan 8.150 nan 0.000 0.430 219 L N 3.988 125.266 121.223 0.092 0.000 2.289 219 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 219 L C -0.774 176.152 176.870 0.094 0.000 1.049 219 L CA -0.264 54.649 54.840 0.121 0.000 0.804 219 L CB 1.530 43.669 42.059 0.132 0.000 1.195 219 L HN 0.437 nan 8.230 nan 0.000 0.428 220 V N 4.875 124.883 119.914 0.157 0.000 2.304 220 V HA 0.184 4.304 4.120 -0.000 0.000 0.262 220 V C -0.196 175.993 176.094 0.159 0.000 1.061 220 V CA -0.583 61.802 62.300 0.141 0.000 0.872 220 V CB 0.912 32.843 31.823 0.178 0.000 1.077 220 V HN 0.611 nan 8.190 nan 0.000 0.480 221 D N 3.492 123.936 120.400 0.074 0.000 2.454 221 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 221 D C 1.422 177.688 176.300 -0.056 0.000 1.081 221 D CA -0.167 53.847 54.000 0.023 0.000 0.864 221 D CB 1.839 42.680 40.800 0.068 0.000 1.040 221 D HN 0.583 nan 8.370 nan 0.000 0.517 222 T N -0.127 114.289 114.554 -0.230 0.000 3.113 222 T HA 0.039 4.389 4.350 -0.000 0.000 0.263 222 T C 1.552 176.219 174.700 -0.056 0.000 1.143 222 T CA 0.518 62.431 62.100 -0.312 0.000 1.090 222 T CB 0.110 68.343 68.868 -1.059 0.000 0.922 222 T HN 0.296 nan 8.240 nan 0.000 0.521 223 G N 0.320 109.084 108.800 -0.060 0.000 3.088 223 G HA2 0.556 4.516 3.960 -0.000 0.000 0.217 223 G HA3 0.556 4.516 3.960 -0.000 0.000 0.217 223 G C 0.351 175.237 174.900 -0.024 0.000 1.159 223 G CA 0.001 45.073 45.100 -0.046 0.000 0.760 223 G HN 0.791 nan 8.290 nan 0.000 0.550 224 A N -0.012 122.813 122.820 0.008 0.000 2.304 224 A HA 0.669 4.989 4.320 -0.000 0.000 0.323 224 A C 1.237 178.787 177.584 -0.055 0.000 1.195 224 A CA -0.167 51.873 52.037 0.005 0.000 0.826 224 A CB 1.320 20.353 19.000 0.056 0.000 1.184 224 A HN 0.074 nan 8.150 nan 0.000 0.496 225 S N 0.818 116.381 115.700 -0.228 0.000 2.368 225 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 225 S C 0.354 174.637 174.600 -0.529 0.000 1.029 225 S CA 1.380 59.276 58.200 -0.507 0.000 0.988 225 S CB -0.381 62.191 63.200 -1.046 0.000 0.838 225 S HN 0.727 nan 8.310 nan 0.000 0.462 226 Y N -0.416 119.933 120.300 0.082 0.000 2.732 226 Y HA 0.610 5.160 4.550 -0.000 0.000 0.327 226 Y C 0.142 176.098 175.900 0.093 0.000 1.162 226 Y CA -1.404 56.739 58.100 0.072 0.000 1.238 226 Y CB 0.550 38.974 38.460 -0.059 0.000 1.443 226 Y HN -0.094 nan 8.280 nan 0.000 0.584 227 I N 1.632 122.388 120.570 0.311 0.000 2.336 227 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 227 I C -0.546 175.731 176.117 0.266 0.000 0.991 227 I CA -0.238 61.193 61.300 0.219 0.000 1.227 227 I CB 1.150 39.273 38.000 0.204 0.000 1.366 227 I HN 0.653 nan 8.210 nan 0.000 0.466 228 S N 4.389 120.233 115.700 0.239 0.000 2.568 228 S HA 0.931 5.401 4.470 -0.000 0.000 0.293 228 S C -0.465 174.162 174.600 0.044 0.000 1.089 228 S CA -0.690 57.614 58.200 0.173 0.000 0.945 228 S CB 2.329 65.627 63.200 0.164 0.000 1.077 228 S HN 0.760 nan 8.310 nan 0.000 0.485 229 G N 0.502 109.141 108.800 -0.269 0.000 2.733 229 G HA2 0.631 4.591 3.960 -0.000 0.000 0.288 229 G HA3 0.631 4.591 3.960 -0.000 0.000 0.288 229 G C -0.403 174.187 174.900 -0.518 0.000 1.373 229 G CA -0.439 44.134 45.100 -0.878 0.000 0.895 229 G HN 1.350 nan 8.290 nan 0.000 0.479 230 S N -0.928 114.441 115.700 -0.553 0.000 2.584 230 S HA 0.202 4.672 4.470 -0.000 0.000 0.270 230 S C 1.478 175.950 174.600 -0.213 0.000 1.346 230 S CA 0.819 58.855 58.200 -0.273 0.000 1.018 230 S CB 1.006 64.078 63.200 -0.212 0.000 0.899 230 S HN 0.542 nan 8.310 nan 0.000 0.542 231 T N 2.877 117.367 114.554 -0.107 0.000 2.665 231 T HA -0.134 4.215 4.350 -0.000 0.000 0.268 231 T C 2.103 176.766 174.700 -0.063 0.000 1.035 231 T CA 2.094 64.160 62.100 -0.056 0.000 1.151 231 T CB -0.765 68.092 68.868 -0.018 0.000 0.862 231 T HN 0.693 nan 8.240 nan 0.000 0.438 232 S N 1.252 116.913 115.700 -0.066 0.000 2.351 232 S HA -0.131 4.339 4.470 -0.000 0.000 0.220 232 S C 2.533 177.093 174.600 -0.066 0.000 1.035 232 S CA 1.457 59.628 58.200 -0.047 0.000 1.031 232 S CB -0.537 62.643 63.200 -0.033 0.000 0.928 232 S HN 0.490 nan 8.310 nan 0.000 0.433 233 S N 1.616 117.243 115.700 -0.120 0.000 2.359 233 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 233 S C 1.855 176.374 174.600 -0.135 0.000 1.039 233 S CA 1.252 59.376 58.200 -0.127 0.000 1.042 233 S CB -0.523 62.479 63.200 -0.330 0.000 0.915 233 S HN 0.302 nan 8.310 nan 0.000 0.439 234 I N 2.081 122.516 120.570 -0.224 0.000 2.163 234 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 234 I C 2.492 178.493 176.117 -0.192 0.000 1.085 234 I CA 1.271 62.443 61.300 -0.214 0.000 1.347 234 I CB -1.650 36.221 38.000 -0.216 0.000 1.044 234 I HN 0.309 nan 8.210 nan 0.000 0.408 235 E N 0.817 120.960 120.200 -0.095 0.000 2.114 235 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 235 E C 2.172 178.752 176.600 -0.034 0.000 1.008 235 E CA 1.478 57.865 56.400 -0.022 0.000 0.810 235 E CB -0.297 29.419 29.700 0.026 0.000 0.739 235 E HN 0.506 nan 8.360 nan 0.000 0.456 236 K N 0.803 121.185 120.400 -0.030 0.000 2.057 236 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 236 K C 2.415 179.006 176.600 -0.014 0.000 1.050 236 K CA 0.719 57.002 56.287 -0.008 0.000 0.935 236 K CB -0.153 32.353 32.500 0.011 0.000 0.715 236 K HN 0.051 nan 8.250 nan 0.000 0.439 237 L N 0.567 121.774 121.223 -0.026 0.000 2.046 237 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 237 L C 2.199 179.024 176.870 -0.075 0.000 1.077 237 L CA 1.209 56.034 54.840 -0.025 0.000 0.747 237 L CB -0.150 41.920 42.059 0.019 0.000 0.896 237 L HN 0.249 nan 8.230 nan 0.000 0.432 238 M N -0.096 119.409 119.600 -0.159 0.000 2.229 238 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 238 M C 2.152 178.433 176.300 -0.033 0.000 1.063 238 M CA 1.797 56.989 55.300 -0.179 0.000 1.114 238 M CB -1.062 31.244 32.600 -0.490 0.000 1.387 238 M HN 0.528 nan 8.290 nan 0.000 0.420 239 E N 0.284 120.478 120.200 -0.009 0.000 2.204 239 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 239 E C 1.875 178.488 176.600 0.023 0.000 0.989 239 E CA 1.267 57.683 56.400 0.026 0.000 0.824 239 E CB -0.255 29.460 29.700 0.025 0.000 0.756 239 E HN 0.372 nan 8.360 nan 0.000 0.477 240 A N 1.470 124.295 122.820 0.010 0.000 1.968 240 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 240 A C 2.199 179.800 177.584 0.027 0.000 1.169 240 A CA 0.765 52.811 52.037 0.015 0.000 0.638 240 A CB -0.400 18.603 19.000 0.004 0.000 0.812 240 A HN 0.288 nan 8.150 nan 0.000 0.446 241 L N -1.415 119.825 121.223 0.029 0.000 2.418 241 L HA 0.178 4.518 4.340 -0.000 0.000 0.218 241 L C 1.578 178.493 176.870 0.076 0.000 1.125 241 L CA 0.586 55.464 54.840 0.063 0.000 0.835 241 L CB -0.256 41.845 42.059 0.070 0.000 0.953 241 L HN 0.568 nan 8.230 nan 0.000 0.454 242 G N 0.593 109.433 108.800 0.066 0.000 2.171 242 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.238 242 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.238 242 G C 0.180 175.138 174.900 0.097 0.000 1.039 242 G CA 0.042 45.185 45.100 0.073 0.000 0.759 242 G HN 0.483 nan 8.290 nan 0.000 0.501 243 A N -0.539 122.354 122.820 0.122 0.000 2.293 243 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 243 A C 0.371 178.088 177.584 0.222 0.000 1.119 243 A CA -0.229 51.919 52.037 0.186 0.000 0.823 243 A CB 0.840 19.984 19.000 0.240 0.000 1.097 243 A HN 0.405 nan 8.150 nan 0.000 0.491 244 K N 1.182 121.692 120.400 0.183 0.000 2.164 244 K HA 0.347 4.667 4.320 -0.000 0.000 0.258 244 K C -0.365 176.208 176.600 -0.044 0.000 0.951 244 K CA -0.778 55.560 56.287 0.086 0.000 0.844 244 K CB 1.575 34.090 32.500 0.026 0.000 1.099 244 K HN 0.538 nan 8.250 nan 0.000 0.435 245 K N 3.737 124.000 120.400 -0.229 0.000 2.201 245 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 245 K C -0.455 175.886 176.600 -0.431 0.000 1.027 245 K CA -0.016 55.837 56.287 -0.724 0.000 0.909 245 K CB 0.807 32.899 32.500 -0.680 0.000 1.062 245 K HN 0.593 nan 8.250 nan 0.000 0.465 246 R N 2.619 122.848 120.500 -0.452 0.000 3.067 246 R HA 0.333 4.673 4.340 -0.000 0.000 0.222 246 R C 1.614 177.693 176.300 -0.367 0.000 1.551 246 R CA -0.774 55.142 56.100 -0.307 0.000 1.034 246 R CB 0.144 30.314 30.300 -0.217 0.000 1.889 246 R HN 0.503 nan 8.270 nan 0.000 0.526 247 L N 0.007 120.991 121.223 -0.399 0.000 1.955 247 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 247 L C 1.299 177.732 176.870 -0.730 0.000 1.072 247 L CA 1.889 56.337 54.840 -0.653 0.000 0.755 247 L CB -0.024 41.480 42.059 -0.926 0.000 0.888 247 L HN 0.512 nan 8.230 nan 0.000 0.432 248 F N -1.482 118.359 119.950 -0.183 0.000 2.727 248 F HA 0.116 4.643 4.527 0.000 0.000 0.302 248 F C 0.580 176.116 175.800 -0.440 0.000 1.107 248 F CA -0.808 57.050 58.000 -0.237 0.000 1.277 248 F CB 0.263 39.183 39.000 -0.134 0.000 1.079 248 F HN 0.230 nan 8.300 nan 0.000 0.594 249 D N -1.836 118.445 120.400 -0.199 0.000 2.714 249 D HA 0.245 4.885 4.640 -0.000 0.000 0.278 249 D C -1.531 174.656 176.300 -0.189 0.000 1.102 249 D CA -0.799 53.088 54.000 -0.188 0.000 1.108 249 D CB 0.766 41.614 40.800 0.080 0.000 1.444 249 D HN -0.110 nan 8.370 nan 0.000 0.568 250 Y N -0.738 119.573 120.300 0.020 0.000 2.376 250 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 250 Y C 0.086 176.029 175.900 0.071 0.000 0.965 250 Y CA -0.755 57.369 58.100 0.039 0.000 1.078 250 Y CB 2.165 40.664 38.460 0.064 0.000 1.193 250 Y HN 0.446 nan 8.280 nan 0.000 0.452 251 V N 1.410 121.427 119.914 0.172 0.000 3.046 251 V HA 0.914 5.034 4.120 -0.000 0.000 0.316 251 V C -1.329 174.852 176.094 0.145 0.000 1.104 251 V CA -0.944 61.440 62.300 0.141 0.000 1.006 251 V CB 1.752 33.618 31.823 0.072 0.000 1.058 251 V HN 0.515 nan 8.190 nan 0.000 0.440 252 V N 0.713 120.703 119.914 0.127 0.000 3.114 252 V HA 0.563 4.682 4.120 -0.000 0.000 0.308 252 V C -0.398 175.748 176.094 0.086 0.000 1.168 252 V CA -1.024 61.344 62.300 0.113 0.000 1.015 252 V CB 2.540 34.444 31.823 0.135 0.000 1.050 252 V HN 1.058 nan 8.190 nan 0.000 0.433 253 K N 2.247 122.691 120.400 0.073 0.000 2.447 253 K HA 0.119 4.439 4.320 -0.000 0.000 0.281 253 K C 0.973 177.613 176.600 0.066 0.000 1.031 253 K CA 0.332 56.656 56.287 0.061 0.000 1.019 253 K CB 0.174 32.708 32.500 0.056 0.000 0.918 253 K HN 0.785 nan 8.250 nan 0.000 0.476 254 c N 2.558 121.192 118.600 0.056 0.000 2.391 254 c HA -0.195 4.375 4.570 -0.000 0.000 0.276 254 c C 2.253 176.395 174.090 0.088 0.000 1.217 254 c CA 1.385 57.743 56.329 0.047 0.000 1.766 254 c CB -1.036 41.481 42.510 0.012 0.000 2.046 254 c HN 0.986 nan 8.230 nan 0.000 0.475 255 N N 1.301 120.065 118.700 0.107 0.000 2.364 255 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 255 N C 1.189 176.769 175.510 0.115 0.000 1.022 255 N CA 1.400 54.535 53.050 0.142 0.000 0.883 255 N CB -0.603 37.946 38.487 0.102 0.000 0.965 255 N HN 0.675 nan 8.380 nan 0.000 0.438 256 E N 0.245 120.499 120.200 0.090 0.000 2.318 256 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 256 E C 2.062 178.709 176.600 0.078 0.000 0.998 256 E CA 0.433 56.880 56.400 0.078 0.000 0.859 256 E CB -0.182 29.561 29.700 0.072 0.000 0.812 256 E HN 0.504 nan 8.360 nan 0.000 0.492 257 G N 2.976 111.824 108.800 0.080 0.000 2.553 257 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 257 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 257 G C -0.774 174.142 174.900 0.027 0.000 1.195 257 G CA 0.879 46.010 45.100 0.052 0.000 0.779 257 G HN 0.232 nan 8.290 nan 0.000 0.577 258 P HA -0.102 nan 4.420 nan 0.000 0.218 258 P C 1.930 179.243 177.300 0.022 0.000 1.146 258 P CA 2.250 65.386 63.100 0.060 0.000 0.820 258 P CB -0.199 31.578 31.700 0.128 0.000 0.778 259 T N -5.503 109.071 114.554 0.032 0.000 3.069 259 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 259 T C 0.669 175.393 174.700 0.040 0.000 1.053 259 T CA -0.229 61.888 62.100 0.028 0.000 0.964 259 T CB -0.726 68.160 68.868 0.030 0.000 1.005 259 T HN -0.097 nan 8.240 nan 0.000 0.532 260 L N 2.997 124.250 121.223 0.051 0.000 2.516 260 L HA 0.231 4.571 4.340 -0.000 0.000 0.288 260 L C -1.549 175.388 176.870 0.111 0.000 1.246 260 L CA -1.531 53.371 54.840 0.104 0.000 0.844 260 L CB -0.024 42.136 42.059 0.169 0.000 1.106 260 L HN 0.160 nan 8.230 nan 0.000 0.509 261 P HA 0.100 nan 4.420 nan 0.000 0.274 261 P C -1.154 176.255 177.300 0.183 0.000 1.256 261 P CA -0.592 62.578 63.100 0.117 0.000 0.795 261 P CB 0.638 32.385 31.700 0.078 0.000 1.038 262 D N 0.164 120.636 120.400 0.120 0.000 2.362 262 D HA 0.327 4.967 4.640 -0.000 0.000 0.242 262 D C 0.184 176.530 176.300 0.077 0.000 1.132 262 D CA 0.391 54.472 54.000 0.135 0.000 0.907 262 D CB 0.348 41.187 40.800 0.066 0.000 1.195 262 D HN 0.238 nan 8.370 nan 0.000 0.429 263 I N 1.040 121.648 120.570 0.064 0.000 2.436 263 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 263 I C -0.276 175.702 176.117 -0.232 0.000 1.010 263 I CA -0.446 60.763 61.300 -0.151 0.000 1.098 263 I CB 1.625 39.483 38.000 -0.237 0.000 1.266 263 I HN 0.075 nan 8.210 nan 0.000 0.434 264 S N 5.263 120.718 115.700 -0.410 0.000 2.566 264 S HA 0.697 5.167 4.470 -0.000 0.000 0.298 264 S C -0.926 173.270 174.600 -0.672 0.000 1.083 264 S CA -0.521 57.472 58.200 -0.345 0.000 0.978 264 S CB 1.522 64.629 63.200 -0.156 0.000 1.073 264 S HN 0.287 nan 8.310 nan 0.000 0.491 265 F N 1.721 121.675 119.950 0.005 0.000 2.460 265 F HA 0.286 4.813 4.527 -0.000 0.000 0.341 265 F C 0.252 176.072 175.800 0.034 0.000 1.130 265 F CA -0.745 57.211 58.000 -0.072 0.000 0.962 265 F CB 0.979 39.890 39.000 -0.147 0.000 1.171 265 F HN 0.565 nan 8.300 nan 0.000 0.436 266 H N 5.526 124.615 119.070 0.033 0.000 2.934 266 H HA 0.471 5.027 4.556 -0.000 0.000 0.273 266 H C -1.117 174.248 175.328 0.061 0.000 1.121 266 H CA -0.197 55.878 56.048 0.044 0.000 1.451 266 H CB 0.202 29.955 29.762 -0.015 0.000 1.469 266 H HN 0.600 nan 8.280 nan 0.000 0.476 267 L N 3.357 124.833 121.223 0.421 0.000 2.356 267 L HA 0.295 4.635 4.340 -0.000 0.000 0.277 267 L C 1.088 178.156 176.870 0.330 0.000 0.996 267 L CA -0.809 54.193 54.840 0.269 0.000 0.822 267 L CB 2.026 44.130 42.059 0.075 0.000 1.256 267 L HN 0.826 nan 8.230 nan 0.000 0.413 268 G N 2.088 111.020 108.800 0.221 0.000 2.390 268 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.299 268 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.299 268 G C 0.785 175.829 174.900 0.239 0.000 1.002 268 G CA 0.618 45.839 45.100 0.200 0.000 0.979 268 G HN 1.450 nan 8.290 nan 0.000 0.513 269 G N -1.336 107.659 108.800 0.325 0.000 2.415 269 G HA2 0.179 4.139 3.960 -0.000 0.000 0.283 269 G HA3 0.179 4.139 3.960 -0.000 0.000 0.283 269 G C -0.108 174.880 174.900 0.147 0.000 1.014 269 G CA 0.939 46.249 45.100 0.349 0.000 1.323 269 G HN 1.675 nan 8.290 nan 0.000 0.502 270 K N -0.203 120.194 120.400 -0.004 0.000 2.669 270 K HA 0.230 4.550 4.320 -0.000 0.000 0.274 270 K C -0.770 175.621 176.600 -0.348 0.000 1.057 270 K CA -0.557 55.585 56.287 -0.242 0.000 1.001 270 K CB 0.733 33.086 32.500 -0.246 0.000 1.384 270 K HN 0.191 nan 8.250 nan 0.000 0.418 271 E N 3.031 122.952 120.200 -0.465 0.000 2.194 271 E HA 0.164 4.514 4.350 -0.000 0.000 0.284 271 E C -0.679 175.685 176.600 -0.393 0.000 1.035 271 E CA -0.231 55.962 56.400 -0.345 0.000 0.836 271 E CB 0.511 30.036 29.700 -0.291 0.000 1.070 271 E HN 0.359 nan 8.360 nan 0.000 0.401 272 Y N 1.268 121.490 120.300 -0.131 0.000 2.434 272 Y HA 0.167 4.717 4.550 -0.000 0.000 0.341 272 Y C 0.548 176.547 175.900 0.166 0.000 0.965 272 Y CA -0.394 57.606 58.100 -0.166 0.000 1.205 272 Y CB 1.139 39.325 38.460 -0.456 0.000 1.121 272 Y HN 0.116 nan 8.280 nan 0.000 0.507 273 T N 5.321 120.048 114.554 0.288 0.000 2.799 273 T HA 0.548 4.898 4.350 -0.000 0.000 0.286 273 T C -0.211 174.665 174.700 0.295 0.000 0.973 273 T CA -0.664 61.581 62.100 0.241 0.000 1.035 273 T CB 0.578 69.505 68.868 0.099 0.000 0.932 273 T HN 0.344 nan 8.240 nan 0.000 0.469 274 L N 2.472 123.873 121.223 0.295 0.000 2.329 274 L HA 0.502 4.842 4.340 -0.000 0.000 0.279 274 L C 0.650 177.673 176.870 0.255 0.000 1.014 274 L CA -0.820 54.195 54.840 0.292 0.000 0.814 274 L CB 1.897 44.226 42.059 0.450 0.000 1.257 274 L HN 0.576 nan 8.230 nan 0.000 0.424 275 T N -0.184 114.454 114.554 0.140 0.000 2.927 275 T HA 0.096 4.446 4.350 -0.000 0.000 0.281 275 T C 1.227 175.848 174.700 -0.133 0.000 0.998 275 T CA -0.096 62.034 62.100 0.049 0.000 1.019 275 T CB 1.685 70.546 68.868 -0.012 0.000 1.061 275 T HN 0.843 nan 8.240 nan 0.000 0.518 276 S N 1.252 116.788 115.700 -0.274 0.000 2.400 276 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 276 S C 2.291 176.537 174.600 -0.590 0.000 1.025 276 S CA 1.134 58.884 58.200 -0.750 0.000 0.993 276 S CB -0.676 62.316 63.200 -0.348 0.000 0.808 276 S HN 0.746 nan 8.310 nan 0.000 0.478 277 A N 2.149 124.800 122.820 -0.281 0.000 1.972 277 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 277 A C 1.934 179.397 177.584 -0.202 0.000 1.169 277 A CA 1.627 53.548 52.037 -0.192 0.000 0.635 277 A CB -0.745 18.193 19.000 -0.102 0.000 0.810 277 A HN 0.553 nan 8.150 nan 0.000 0.446 278 D N -1.535 118.762 120.400 -0.171 0.000 2.224 278 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 278 D C 1.247 177.538 176.300 -0.015 0.000 0.965 278 D CA 1.642 55.597 54.000 -0.074 0.000 0.852 278 D CB -0.162 40.651 40.800 0.021 0.000 0.947 278 D HN 0.849 nan 8.370 nan 0.000 0.494 279 Y N -1.029 119.258 120.300 -0.022 0.000 2.527 279 Y HA 0.357 4.907 4.550 -0.000 0.000 0.247 279 Y C 0.100 175.981 175.900 -0.032 0.000 1.138 279 Y CA -0.838 57.260 58.100 -0.003 0.000 1.228 279 Y CB -0.044 38.479 38.460 0.104 0.000 1.252 279 Y HN -0.203 nan 8.280 nan 0.000 0.531 280 V N -0.081 119.719 119.914 -0.190 0.000 2.555 280 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 280 V C -1.198 174.820 176.094 -0.126 0.000 1.038 280 V CA -1.175 61.108 62.300 -0.029 0.000 0.887 280 V CB 1.073 32.874 31.823 -0.035 0.000 0.991 280 V HN 0.084 nan 8.190 nan 0.000 0.434 281 F N 4.168 124.139 119.950 0.034 0.000 2.509 281 F HA 0.411 4.938 4.527 -0.000 0.000 0.350 281 F C 0.930 176.705 175.800 -0.041 0.000 1.220 281 F CA -0.003 58.001 58.000 0.006 0.000 1.151 281 F CB 0.679 39.695 39.000 0.027 0.000 1.379 281 F HN 0.608 nan 8.300 nan 0.000 0.610 282 Q N 2.758 122.558 119.800 0.001 0.000 3.004 282 Q HA 0.038 4.378 4.340 -0.000 0.000 0.256 282 Q C 0.771 176.685 176.000 -0.142 0.000 1.387 282 Q CA 0.372 56.110 55.803 -0.108 0.000 0.962 282 Q CB -0.273 28.369 28.738 -0.161 0.000 1.676 282 Q HN 0.625 nan 8.270 nan 0.000 0.568 283 E N -0.380 119.778 120.200 -0.071 0.000 2.481 283 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 283 E C 0.073 176.589 176.600 -0.140 0.000 1.047 283 E CA 0.157 56.516 56.400 -0.068 0.000 0.867 283 E CB 0.458 30.155 29.700 -0.006 0.000 0.858 283 E HN 0.362 nan 8.360 nan 0.000 0.513 284 S N -1.621 113.932 115.700 -0.245 0.000 2.636 284 S HA 0.282 4.752 4.470 -0.000 0.000 0.266 284 S C -1.433 172.926 174.600 -0.402 0.000 1.147 284 S CA -0.677 57.373 58.200 -0.250 0.000 0.815 284 S CB 0.390 63.542 63.200 -0.079 0.000 1.119 284 S HN 0.082 nan 8.310 nan 0.000 0.470 285 Y N 0.894 121.207 120.300 0.021 0.000 2.471 285 Y HA 0.448 4.998 4.550 -0.000 0.000 0.249 285 Y C 1.358 177.269 175.900 0.018 0.000 1.116 285 Y CA 0.160 58.271 58.100 0.018 0.000 1.240 285 Y CB 0.408 38.875 38.460 0.012 0.000 1.251 285 Y HN 0.583 nan 8.280 nan 0.000 0.527 286 S N 0.792 116.568 115.700 0.126 0.000 2.558 286 S HA 0.000 4.470 4.470 -0.000 0.000 0.288 286 S C 1.362 176.004 174.600 0.071 0.000 1.318 286 S CA 0.443 58.694 58.200 0.085 0.000 1.056 286 S CB 0.482 63.714 63.200 0.054 0.000 0.853 286 S HN 0.416 nan 8.310 nan 0.000 0.505 287 S N 3.332 119.069 115.700 0.061 0.000 2.634 287 S HA 0.254 4.724 4.470 -0.000 0.000 0.221 287 S C 0.711 175.334 174.600 0.039 0.000 0.952 287 S CA -0.215 58.016 58.200 0.052 0.000 0.930 287 S CB -0.139 63.089 63.200 0.046 0.000 0.780 287 S HN 0.774 nan 8.310 nan 0.000 0.498 288 K N 0.439 120.861 120.400 0.036 0.000 2.387 288 K HA 0.306 4.626 4.320 -0.000 0.000 0.203 288 K C -0.221 176.393 176.600 0.024 0.000 1.030 288 K CA 0.002 56.306 56.287 0.027 0.000 1.099 288 K CB 0.575 33.090 32.500 0.024 0.000 0.863 288 K HN 0.256 nan 8.250 nan 0.000 0.529 289 K N 1.242 121.658 120.400 0.027 0.000 2.318 289 K HA 0.439 4.759 4.320 -0.000 0.000 0.249 289 K C -0.787 175.829 176.600 0.026 0.000 0.942 289 K CA -0.672 55.628 56.287 0.021 0.000 0.808 289 K CB 2.197 34.706 32.500 0.015 0.000 1.189 289 K HN -0.110 nan 8.250 nan 0.000 0.428 290 L N 1.601 122.838 121.223 0.023 0.000 2.334 290 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 290 L C -0.563 176.331 176.870 0.039 0.000 1.075 290 L CA -0.871 53.988 54.840 0.033 0.000 0.804 290 L CB 1.337 43.412 42.059 0.025 0.000 1.174 290 L HN 0.581 nan 8.230 nan 0.000 0.438 291 c N 1.325 119.962 118.600 0.062 0.000 2.369 291 c HA 0.462 5.032 4.570 -0.000 0.000 0.322 291 c C 0.558 174.728 174.090 0.133 0.000 1.258 291 c CA -0.532 55.848 56.329 0.084 0.000 1.487 291 c CB 1.591 44.144 42.510 0.072 0.000 2.165 291 c HN 0.761 nan 8.230 nan 0.000 0.483 292 T N 4.720 119.366 114.554 0.154 0.000 2.913 292 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 292 T C -0.118 174.802 174.700 0.367 0.000 1.029 292 T CA -0.146 62.072 62.100 0.196 0.000 1.104 292 T CB 0.395 69.299 68.868 0.060 0.000 0.964 292 T HN 0.403 nan 8.240 nan 0.000 0.532 293 L N 1.656 123.084 121.223 0.341 0.000 2.322 293 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 293 L C 1.079 178.162 176.870 0.355 0.000 1.036 293 L CA -1.135 53.938 54.840 0.390 0.000 0.807 293 L CB 1.127 43.389 42.059 0.340 0.000 1.226 293 L HN 0.758 nan 8.230 nan 0.000 0.433 294 A N 4.580 127.646 122.820 0.409 0.000 2.281 294 A HA 0.372 4.692 4.320 -0.000 0.000 0.231 294 A C 0.347 178.072 177.584 0.235 0.000 1.317 294 A CA 0.233 52.515 52.037 0.408 0.000 0.959 294 A CB -0.874 18.370 19.000 0.406 0.000 0.900 294 A HN 0.570 nan 8.150 nan 0.000 0.497 295 I N -0.564 120.087 120.570 0.134 0.000 2.466 295 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 295 I C -0.117 176.123 176.117 0.204 0.000 1.026 295 I CA -0.433 60.960 61.300 0.156 0.000 1.078 295 I CB 1.621 39.695 38.000 0.123 0.000 1.249 295 I HN 0.339 nan 8.210 nan 0.000 0.429 296 H N 2.974 122.101 119.070 0.095 0.000 2.824 296 H HA 0.784 5.340 4.556 0.000 0.000 0.345 296 H C -0.589 174.785 175.328 0.076 0.000 1.252 296 H CA -1.252 54.854 56.048 0.097 0.000 1.246 296 H CB 2.246 32.065 29.762 0.096 0.000 1.908 296 H HN 0.629 nan 8.280 nan 0.000 0.601 297 A N 1.418 124.368 122.820 0.217 0.000 2.304 297 A HA 0.570 4.890 4.320 -0.000 0.000 0.323 297 A C -0.998 176.642 177.584 0.093 0.000 1.195 297 A CA -0.400 51.690 52.037 0.088 0.000 0.826 297 A CB 0.677 19.739 19.000 0.103 0.000 1.184 297 A HN 0.483 nan 8.150 nan 0.000 0.496 298 M N 2.800 122.425 119.600 0.042 0.000 2.221 298 M HA 0.302 4.782 4.480 -0.000 0.000 0.259 298 M C -2.197 174.111 176.300 0.014 0.000 1.001 298 M CA -0.479 54.858 55.300 0.062 0.000 1.009 298 M CB 1.803 34.471 32.600 0.114 0.000 1.939 298 M HN 0.571 nan 8.290 nan 0.000 0.477 299 D N 5.542 125.951 120.400 0.016 0.000 2.422 299 D HA 0.286 4.926 4.640 -0.000 0.000 0.227 299 D C -0.409 175.902 176.300 0.019 0.000 1.190 299 D CA 0.062 54.062 54.000 -0.000 0.000 0.905 299 D CB 0.447 41.246 40.800 -0.002 0.000 1.034 299 D HN 0.494 nan 8.370 nan 0.000 0.507 300 I N 5.149 125.731 120.570 0.020 0.000 2.452 300 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 300 I C -1.737 174.395 176.117 0.025 0.000 1.079 300 I CA -1.602 59.719 61.300 0.035 0.000 1.387 300 I CB 0.574 38.603 38.000 0.048 0.000 1.404 300 I HN 0.085 nan 8.210 nan 0.000 0.522 301 P HA 0.318 nan 4.420 nan 0.000 0.277 301 P C -2.712 174.598 177.300 0.017 0.000 1.240 301 P CA -1.744 61.366 63.100 0.018 0.000 0.798 301 P CB 0.219 31.929 31.700 0.016 0.000 0.979 302 P HA 0.047 nan 4.420 nan 0.000 0.270 302 P C -1.193 176.111 177.300 0.007 0.000 1.227 302 P CA -0.640 62.466 63.100 0.010 0.000 0.788 302 P CB -0.692 31.011 31.700 0.006 0.000 0.926 303 P HA -0.119 nan 4.420 nan 0.000 0.220 303 P C 1.080 178.385 177.300 0.009 0.000 1.152 303 P CA 1.508 64.609 63.100 0.002 0.000 0.812 303 P CB -0.342 31.354 31.700 -0.006 0.000 0.792 304 T N 0.024 114.588 114.554 0.016 0.000 2.597 304 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 304 T C 1.368 176.090 174.700 0.036 0.000 1.053 304 T CA 1.766 63.883 62.100 0.029 0.000 1.165 304 T CB -1.046 67.848 68.868 0.044 0.000 0.863 304 T HN 0.302 nan 8.240 nan 0.000 0.427 305 G N 1.419 110.240 108.800 0.034 0.000 2.535 305 G HA2 0.511 4.471 3.960 -0.000 0.000 0.303 305 G HA3 0.511 4.471 3.960 -0.000 0.000 0.303 305 G C -2.812 172.102 174.900 0.024 0.000 1.237 305 G CA -1.431 43.689 45.100 0.033 0.000 0.986 305 G HN 0.129 nan 8.290 nan 0.000 0.494 306 P HA 0.304 nan 4.420 nan 0.000 0.268 306 P C -0.180 177.144 177.300 0.039 0.000 1.205 306 P CA 0.355 63.464 63.100 0.014 0.000 0.771 306 P CB 1.275 32.977 31.700 0.003 0.000 0.858 307 T N 1.534 116.110 114.554 0.037 0.000 2.893 307 T HA 0.405 4.755 4.350 -0.000 0.000 0.337 307 T C -1.712 173.056 174.700 0.113 0.000 1.587 307 T CA -0.601 61.566 62.100 0.111 0.000 1.066 307 T CB 0.104 69.039 68.868 0.111 0.000 1.414 307 T HN 0.096 nan 8.240 nan 0.000 0.488 308 W N 1.846 123.159 121.300 0.022 0.000 2.141 308 W HA 0.722 5.382 4.660 0.000 0.000 0.354 308 W C 0.317 176.830 176.519 -0.011 0.000 1.297 308 W CA -0.127 57.227 57.345 0.015 0.000 1.380 308 W CB 0.857 30.322 29.460 0.008 0.000 1.168 308 W HN 0.865 nan 8.180 nan 0.000 0.639 309 A N 1.932 124.896 122.820 0.240 0.000 2.381 309 A HA 0.685 5.005 4.320 -0.000 0.000 0.299 309 A C -1.548 176.055 177.584 0.030 0.000 1.049 309 A CA -0.787 51.319 52.037 0.116 0.000 0.715 309 A CB 0.615 19.686 19.000 0.119 0.000 1.222 309 A HN 0.598 nan 8.150 nan 0.000 0.428 310 L N 3.969 125.135 121.223 -0.094 0.000 2.287 310 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 310 L C 1.049 177.900 176.870 -0.032 0.000 1.055 310 L CA -0.369 54.327 54.840 -0.240 0.000 0.863 310 L CB 0.721 42.375 42.059 -0.676 0.000 1.245 310 L HN 0.888 nan 8.230 nan 0.000 0.432 311 G N 1.160 109.990 108.800 0.050 0.000 2.630 311 G HA2 0.392 4.352 3.960 -0.000 0.000 0.223 311 G HA3 0.392 4.352 3.960 -0.000 0.000 0.223 311 G C 1.059 176.036 174.900 0.128 0.000 1.434 311 G CA 0.273 45.422 45.100 0.081 0.000 1.057 311 G HN 0.567 nan 8.290 nan 0.000 0.570 312 A N -1.241 121.654 122.820 0.125 0.000 1.978 312 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 312 A C 2.410 180.082 177.584 0.145 0.000 1.170 312 A CA 2.651 54.784 52.037 0.160 0.000 0.636 312 A CB -1.110 17.934 19.000 0.073 0.000 0.810 312 A HN 0.521 nan 8.150 nan 0.000 0.448 313 T N -1.191 113.464 114.554 0.168 0.000 2.746 313 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 313 T C 1.603 176.410 174.700 0.178 0.000 1.039 313 T CA 1.615 63.825 62.100 0.183 0.000 1.142 313 T CB -0.338 68.683 68.868 0.255 0.000 0.866 313 T HN 0.521 nan 8.240 nan 0.000 0.444 314 F N 0.994 120.962 119.950 0.029 0.000 2.270 314 F HA 0.226 4.753 4.527 -0.000 0.000 0.295 314 F C 1.894 177.721 175.800 0.046 0.000 1.087 314 F CA 0.568 58.575 58.000 0.011 0.000 1.365 314 F CB -0.181 38.730 39.000 -0.148 0.000 1.056 314 F HN 0.030 nan 8.300 nan 0.000 0.506 315 I N -0.098 120.575 120.570 0.173 0.000 2.493 315 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 315 I C 2.401 178.489 176.117 -0.049 0.000 1.160 315 I CA 0.842 62.171 61.300 0.049 0.000 1.445 315 I CB -0.451 37.497 38.000 -0.086 0.000 1.086 315 I HN 0.054 nan 8.210 nan 0.000 0.433 316 R N 0.841 121.320 120.500 -0.035 0.000 2.105 316 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 316 R C 2.257 178.482 176.300 -0.126 0.000 1.135 316 R CA 1.537 57.600 56.100 -0.062 0.000 0.967 316 R CB -0.136 30.150 30.300 -0.023 0.000 0.861 316 R HN 0.276 nan 8.270 nan 0.000 0.442 317 K N -0.694 119.538 120.400 -0.280 0.000 2.262 317 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 317 K C -0.448 175.675 176.600 -0.795 0.000 1.049 317 K CA 0.516 56.455 56.287 -0.581 0.000 0.979 317 K CB 0.442 32.430 32.500 -0.853 0.000 0.773 317 K HN -0.076 nan 8.250 nan 0.000 0.474 318 F N 0.951 120.797 119.950 -0.174 0.000 2.434 318 F HA 0.214 4.741 4.527 -0.000 0.000 0.355 318 F C -0.486 175.421 175.800 0.179 0.000 1.115 318 F CA -1.393 56.587 58.000 -0.034 0.000 1.010 318 F CB 0.657 39.489 39.000 -0.281 0.000 1.234 318 F HN -0.103 nan 8.300 nan 0.000 0.439 319 Y N 2.707 123.180 120.300 0.288 0.000 2.904 319 Y HA 0.103 4.653 4.550 -0.000 0.000 0.336 319 Y C 0.205 176.290 175.900 0.309 0.000 1.263 319 Y CA 0.574 58.849 58.100 0.292 0.000 1.547 319 Y CB 0.415 39.043 38.460 0.280 0.000 1.272 319 Y HN 0.546 nan 8.280 nan 0.000 0.596 320 T N 7.228 121.771 114.554 -0.018 0.000 2.841 320 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 320 T C -1.153 173.311 174.700 -0.393 0.000 0.991 320 T CA -0.869 61.123 62.100 -0.181 0.000 0.966 320 T CB 1.108 69.815 68.868 -0.269 0.000 0.962 320 T HN 0.643 nan 8.240 nan 0.000 0.438 321 E N 2.699 122.524 120.200 -0.626 0.000 2.171 321 E HA 0.472 4.822 4.350 -0.000 0.000 0.271 321 E C -1.349 174.685 176.600 -0.944 0.000 0.916 321 E CA -0.751 55.275 56.400 -0.623 0.000 0.774 321 E CB 0.771 30.021 29.700 -0.749 0.000 1.128 321 E HN 0.418 nan 8.360 nan 0.000 0.403 322 F N 3.139 122.569 119.950 -0.868 0.000 2.361 322 F HA 0.213 4.740 4.527 -0.000 0.000 0.364 322 F C 0.197 175.532 175.800 -0.775 0.000 1.117 322 F CA -0.864 56.414 58.000 -1.204 0.000 1.071 322 F CB 1.117 38.681 39.000 -2.394 0.000 1.188 322 F HN 0.326 nan 8.300 nan 0.000 0.464 323 D N 3.397 123.717 120.400 -0.133 0.000 2.412 323 D HA 0.218 4.858 4.640 -0.000 0.000 0.224 323 D C 1.084 177.543 176.300 0.265 0.000 1.093 323 D CA -0.203 53.818 54.000 0.034 0.000 0.850 323 D CB 0.842 41.632 40.800 -0.017 0.000 1.046 323 D HN 0.330 nan 8.370 nan 0.000 0.507 324 R N 3.009 123.677 120.500 0.281 0.000 2.093 324 R HA 0.010 4.350 4.340 -0.000 0.000 0.224 324 R C 1.922 178.348 176.300 0.210 0.000 1.101 324 R CA 0.460 56.751 56.100 0.318 0.000 0.979 324 R CB -0.239 30.284 30.300 0.372 0.000 0.877 324 R HN 0.475 nan 8.270 nan 0.000 0.441 325 R N 0.868 121.460 120.500 0.153 0.000 2.096 325 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 325 R C 0.725 177.058 176.300 0.056 0.000 1.127 325 R CA 1.731 57.886 56.100 0.093 0.000 0.968 325 R CB 0.002 30.340 30.300 0.064 0.000 0.861 325 R HN 0.289 nan 8.270 nan 0.000 0.440 326 N N 0.110 118.834 118.700 0.040 0.000 2.203 326 N HA 0.085 4.825 4.740 -0.000 0.000 0.207 326 N C -0.787 174.739 175.510 0.026 0.000 1.130 326 N CA -0.235 52.816 53.050 0.001 0.000 0.861 326 N CB 0.603 39.047 38.487 -0.072 0.000 1.005 326 N HN 0.123 nan 8.380 nan 0.000 0.507 327 N N 1.654 120.405 118.700 0.086 0.000 2.699 327 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 327 N C -0.954 174.614 175.510 0.096 0.000 0.993 327 N CA 1.144 54.250 53.050 0.093 0.000 0.759 327 N CB -0.631 37.857 38.487 0.002 0.000 0.906 327 N HN 0.529 nan 8.380 nan 0.000 0.541 328 R N -1.078 119.509 120.500 0.146 0.000 2.799 328 R HA 0.787 5.127 4.340 -0.000 0.000 0.270 328 R C -0.533 175.831 176.300 0.108 0.000 1.010 328 R CA -0.746 55.425 56.100 0.117 0.000 0.916 328 R CB 1.138 31.478 30.300 0.066 0.000 1.228 328 R HN 0.049 nan 8.270 nan 0.000 0.469 329 I N 0.335 120.888 120.570 -0.030 0.000 2.530 329 I HA 0.663 4.833 4.170 -0.000 0.000 0.297 329 I C -0.108 175.701 176.117 -0.513 0.000 1.011 329 I CA -0.985 60.079 61.300 -0.394 0.000 1.107 329 I CB 2.490 40.156 38.000 -0.558 0.000 1.285 329 I HN 0.869 nan 8.210 nan 0.000 0.436 330 G N 4.914 113.216 108.800 -0.830 0.000 2.513 330 G HA2 0.729 4.688 3.960 -0.000 0.000 0.317 330 G HA3 0.729 4.688 3.960 -0.000 0.000 0.317 330 G C -1.406 173.044 174.900 -0.750 0.000 1.277 330 G CA -0.307 44.210 45.100 -0.971 0.000 0.955 330 G HN 0.365 nan 8.290 nan 0.000 0.484 331 F N 0.701 120.632 119.950 -0.032 0.000 2.532 331 F HA 0.749 5.276 4.527 -0.000 0.000 0.321 331 F C 0.446 176.445 175.800 0.332 0.000 1.089 331 F CA -0.664 57.436 58.000 0.168 0.000 0.926 331 F CB 2.914 41.897 39.000 -0.028 0.000 1.168 331 F HN 0.697 nan 8.300 nan 0.000 0.459 332 A N 2.862 125.979 122.820 0.496 0.000 2.549 332 A HA 0.542 4.862 4.320 -0.000 0.000 0.297 332 A C -1.462 176.337 177.584 0.359 0.000 1.061 332 A CA -0.742 51.406 52.037 0.184 0.000 0.690 332 A CB 1.447 20.070 19.000 -0.628 0.000 1.287 332 A HN 0.828 nan 8.150 nan 0.000 0.402 333 L N 2.065 123.470 121.223 0.304 0.000 2.559 333 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 333 L C 0.963 177.933 176.870 0.167 0.000 1.205 333 L CA -0.083 54.887 54.840 0.217 0.000 0.907 333 L CB 0.648 42.778 42.059 0.118 0.000 1.153 333 L HN 0.943 nan 8.230 nan 0.000 0.490 334 A N 7.033 129.930 122.820 0.129 0.000 2.425 334 A HA 0.354 4.674 4.320 -0.000 0.000 0.249 334 A C 0.140 177.820 177.584 0.161 0.000 1.084 334 A CA -0.164 52.020 52.037 0.245 0.000 0.781 334 A CB 0.546 19.715 19.000 0.282 0.000 1.019 334 A HN 0.904 nan 8.150 nan 0.000 0.490 335 R N 0.000 120.603 120.500 0.172 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.141 56.100 0.068 0.000 0.921 335 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535