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 1h09_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKKNDLFVDV SSHNGYDITG ILEQMGTTNT IIKISESTTY LNPCLSAQVE DATA SEQUENCE QSNPIGFYHF ARFGGDVAEA EREAQFFLDN VPMQVKYLVL DYEDDPSGDA DATA SEQUENCE QANTNACLRF MQMIADAGYK PIYYSYKPFT HDNVDYQQIL AQFPNSLWIA DATA SEQUENCE GYGLNDGTAN FEYFPSMDGI RWWQYSSNPF DKNIVLLDDE EDDKPKTAGT DATA SEQUENCE WKQDSKGWWF RRNNGSFPYN KWEKIGGVWY YFDSKGYCLT SEWLKDNEKW DATA SEQUENCE YYLKDNGAMA TGWVLVGSEW YYMDDSGAMV TGWVKYKNNW YYMTNERGNM DATA SEQUENCE VSNEFIKSGK GWYFMNTNGE LADNPSFTKE PDGLITVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.195 176.094 0.168 0.000 1.182 2 V CA 0.000 62.374 62.300 0.124 0.000 1.235 2 V CB 0.000 31.872 31.823 0.082 0.000 1.184 3 K N 0.377 120.866 120.400 0.148 0.000 2.352 3 K HA 0.594 4.919 4.320 0.009 0.000 0.240 3 K C -0.654 176.054 176.600 0.179 0.000 1.017 3 K CA -0.985 55.394 56.287 0.154 0.000 0.851 3 K CB 1.932 34.496 32.500 0.107 0.000 1.261 3 K HN 0.855 nan 8.250 nan 0.000 0.451 4 K N 2.020 122.528 120.400 0.180 0.000 2.550 4 K HA -0.104 4.221 4.320 0.009 0.000 0.280 4 K C 0.162 176.879 176.600 0.196 0.000 0.987 4 K CA 0.605 57.014 56.287 0.203 0.000 1.048 4 K CB 0.002 32.613 32.500 0.185 0.000 0.879 4 K HN 0.560 nan 8.250 nan 0.000 0.491 5 N N 0.800 119.628 118.700 0.214 0.000 2.936 5 N HA -0.180 4.565 4.740 0.009 0.000 0.236 5 N C -0.645 174.960 175.510 0.159 0.000 0.930 5 N CA 1.142 54.303 53.050 0.186 0.000 0.966 5 N CB -0.841 37.758 38.487 0.187 0.000 1.090 5 N HN 0.644 nan 8.380 nan 0.000 0.592 6 D N 0.817 121.314 120.400 0.161 0.000 2.357 6 D HA 0.399 5.044 4.640 0.009 0.000 0.242 6 D C 0.915 177.293 176.300 0.131 0.000 1.153 6 D CA 0.157 54.235 54.000 0.130 0.000 0.918 6 D CB 0.786 41.658 40.800 0.120 0.000 1.181 6 D HN 0.122 nan 8.370 nan 0.000 0.435 7 L N 0.902 122.187 121.223 0.103 0.000 2.322 7 L HA 0.647 4.992 4.340 0.009 0.000 0.269 7 L C -0.475 176.453 176.870 0.098 0.000 1.012 7 L CA -1.053 53.827 54.840 0.067 0.000 0.815 7 L CB 1.121 43.224 42.059 0.074 0.000 1.295 7 L HN 0.371 nan 8.230 nan 0.000 0.438 8 F N -0.534 119.342 119.950 -0.122 0.000 2.678 8 F HA 0.767 5.299 4.527 0.008 0.000 0.308 8 F C -1.628 174.085 175.800 -0.145 0.000 1.118 8 F CA -1.033 56.851 58.000 -0.194 0.000 0.959 8 F CB 1.030 39.804 39.000 -0.378 0.000 1.305 8 F HN 0.037 nan 8.300 nan 0.000 0.443 9 V N 1.737 121.733 119.914 0.137 0.000 2.581 9 V HA 0.527 4.652 4.120 0.009 0.000 0.303 9 V C -1.135 175.072 176.094 0.189 0.000 1.041 9 V CA -0.528 61.819 62.300 0.080 0.000 0.907 9 V CB 1.952 33.756 31.823 -0.030 0.000 0.994 9 V HN 0.900 nan 8.190 nan 0.000 0.442 10 D N 2.411 122.935 120.400 0.205 0.000 2.350 10 D HA 0.679 5.324 4.640 0.009 0.000 0.245 10 D C -0.561 175.867 176.300 0.214 0.000 1.036 10 D CA -0.624 53.548 54.000 0.286 0.000 0.848 10 D CB 2.251 43.327 40.800 0.459 0.000 1.307 10 D HN 0.540 nan 8.370 nan 0.000 0.469 11 V N -0.593 119.463 119.914 0.237 0.000 3.160 11 V HA 0.947 5.072 4.120 0.009 0.000 0.310 11 V C -0.304 175.900 176.094 0.182 0.000 1.181 11 V CA -0.383 62.012 62.300 0.158 0.000 1.047 11 V CB 1.215 33.068 31.823 0.051 0.000 1.068 11 V HN 1.019 nan 8.190 nan 0.000 0.441 12 S N -0.186 115.582 115.700 0.114 0.000 2.880 12 S HA 0.469 4.944 4.470 0.009 0.000 0.308 12 S C 1.115 175.733 174.600 0.031 0.000 1.195 12 S CA 0.170 58.415 58.200 0.074 0.000 0.866 12 S CB 0.771 64.050 63.200 0.133 0.000 1.254 12 S HN 2.281 nan 8.310 nan 0.000 0.571 13 S N 0.026 115.746 115.700 0.033 0.000 2.469 13 S HA -0.183 4.292 4.470 0.009 0.000 0.238 13 S C 1.589 176.217 174.600 0.046 0.000 0.998 13 S CA 1.644 59.831 58.200 -0.020 0.000 0.957 13 S CB -0.989 62.234 63.200 0.039 0.000 0.764 13 S HN 0.818 nan 8.310 nan 0.000 0.514 14 H N 2.641 121.693 119.070 -0.029 0.000 2.489 14 H HA 0.150 4.712 4.556 0.009 0.000 0.293 14 H C 1.438 176.756 175.328 -0.017 0.000 1.066 14 H CA 1.322 57.358 56.048 -0.019 0.000 1.305 14 H CB -0.483 29.273 29.762 -0.010 0.000 1.386 14 H HN 0.513 nan 8.280 nan 0.000 0.551 15 N N 0.111 118.823 118.700 0.019 0.000 2.353 15 N HA 0.094 4.839 4.740 0.009 0.000 0.185 15 N C 0.715 176.191 175.510 -0.057 0.000 1.098 15 N CA 0.727 53.740 53.050 -0.061 0.000 0.872 15 N CB 0.886 39.337 38.487 -0.061 0.000 0.970 15 N HN 0.437 nan 8.380 nan 0.000 0.467 16 G N 1.027 109.779 108.800 -0.080 0.000 2.782 16 G HA2 -0.311 3.654 3.960 0.009 0.000 0.228 16 G HA3 -0.311 3.654 3.960 0.009 0.000 0.228 16 G C -0.089 174.678 174.900 -0.220 0.000 1.372 16 G CA -0.357 44.669 45.100 -0.122 0.000 0.862 16 G HN 0.282 nan 8.290 nan 0.000 0.547 17 Y N 0.472 120.780 120.300 0.013 0.000 2.578 17 Y HA 0.353 4.908 4.550 0.008 0.000 0.297 17 Y C 1.384 177.283 175.900 -0.002 0.000 1.176 17 Y CA 0.970 59.074 58.100 0.007 0.000 1.315 17 Y CB 0.453 38.917 38.460 0.006 0.000 1.031 17 Y HN 0.563 nan 8.280 nan 0.000 0.524 18 D N 0.349 120.803 120.400 0.089 0.000 2.476 18 D HA 0.246 4.891 4.640 0.009 0.000 0.251 18 D C 0.069 176.361 176.300 -0.013 0.000 1.291 18 D CA -0.424 53.601 54.000 0.042 0.000 0.939 18 D CB 0.553 41.382 40.800 0.048 0.000 1.221 18 D HN 0.243 nan 8.370 nan 0.000 0.567 19 I N 1.022 121.569 120.570 -0.038 0.000 4.009 19 I HA 0.206 4.382 4.170 0.009 0.000 0.331 19 I C 1.308 177.362 176.117 -0.105 0.000 1.462 19 I CA -0.295 60.951 61.300 -0.090 0.000 1.117 19 I CB 0.305 38.244 38.000 -0.102 0.000 1.091 19 I HN 0.241 nan 8.210 nan 0.000 0.410 20 T N -1.108 113.407 114.554 -0.065 0.000 2.788 20 T HA -0.063 4.292 4.350 0.009 0.000 0.268 20 T C 1.957 176.609 174.700 -0.079 0.000 1.044 20 T CA 1.458 63.521 62.100 -0.061 0.000 1.139 20 T CB -0.978 67.871 68.868 -0.032 0.000 0.867 20 T HN 0.462 nan 8.240 nan 0.000 0.454 21 G N 2.751 111.505 108.800 -0.078 0.000 2.433 21 G HA2 -0.121 3.845 3.960 0.009 0.000 0.216 21 G HA3 -0.121 3.845 3.960 0.009 0.000 0.216 21 G C 1.615 176.436 174.900 -0.132 0.000 1.186 21 G CA 1.068 46.123 45.100 -0.075 0.000 0.779 21 G HN 0.776 nan 8.290 nan 0.000 0.543 22 I N -1.481 118.936 120.570 -0.255 0.000 2.493 22 I HA 0.064 4.239 4.170 0.009 0.000 0.254 22 I C 2.389 178.180 176.117 -0.543 0.000 1.160 22 I CA 0.802 61.760 61.300 -0.569 0.000 1.445 22 I CB -0.281 37.088 38.000 -1.052 0.000 1.086 22 I HN 0.079 nan 8.210 nan 0.000 0.433 23 L N 0.984 122.017 121.223 -0.316 0.000 2.156 23 L HA -0.065 4.280 4.340 0.009 0.000 0.208 23 L C 2.627 179.433 176.870 -0.106 0.000 1.095 23 L CA 1.224 55.944 54.840 -0.200 0.000 0.770 23 L CB -0.537 41.443 42.059 -0.132 0.000 0.914 23 L HN 0.286 nan 8.230 nan 0.000 0.439 24 E N -0.061 120.089 120.200 -0.084 0.000 2.047 24 E HA -0.230 4.126 4.350 0.009 0.000 0.191 24 E C 2.201 178.800 176.600 -0.001 0.000 0.987 24 E CA 1.016 57.396 56.400 -0.033 0.000 0.799 24 E CB -0.053 29.632 29.700 -0.025 0.000 0.752 24 E HN 0.544 nan 8.360 nan 0.000 0.449 25 Q N 0.211 120.016 119.800 0.008 0.000 2.030 25 Q HA -0.209 4.136 4.340 0.009 0.000 0.204 25 Q C 2.197 178.283 176.000 0.143 0.000 0.986 25 Q CA 1.601 57.462 55.803 0.096 0.000 0.843 25 Q CB -0.210 28.647 28.738 0.199 0.000 0.904 25 Q HN 0.172 nan 8.270 nan 0.000 0.420 26 M N -0.523 119.173 119.600 0.161 0.000 2.159 26 M HA -0.030 4.455 4.480 0.009 0.000 0.263 26 M C 0.983 177.340 176.300 0.096 0.000 1.063 26 M CA 2.088 57.504 55.300 0.194 0.000 1.110 26 M CB -0.233 32.457 32.600 0.150 0.000 1.374 26 M HN 0.395 nan 8.290 nan 0.000 0.411 27 G N -0.563 108.264 108.800 0.046 0.000 2.130 27 G HA2 -0.189 3.776 3.960 0.009 0.000 0.216 27 G HA3 -0.189 3.776 3.960 0.009 0.000 0.216 27 G C 0.309 175.223 174.900 0.025 0.000 0.999 27 G CA 0.395 45.515 45.100 0.034 0.000 0.686 27 G HN 0.791 nan 8.290 nan 0.000 0.515 28 T N -1.792 112.768 114.554 0.010 0.000 2.853 28 T HA 0.637 4.992 4.350 0.009 0.000 0.311 28 T C 1.083 175.773 174.700 -0.018 0.000 1.307 28 T CA 1.126 63.230 62.100 0.006 0.000 1.019 28 T CB 1.262 70.145 68.868 0.025 0.000 1.264 28 T HN 1.005 nan 8.240 nan 0.000 0.497 29 T N -0.105 114.438 114.554 -0.019 0.000 3.054 29 T HA 0.298 4.653 4.350 0.009 0.000 0.255 29 T C 0.444 175.120 174.700 -0.040 0.000 1.035 29 T CA -0.356 61.725 62.100 -0.033 0.000 0.941 29 T CB -0.250 68.602 68.868 -0.026 0.000 1.026 29 T HN 0.485 nan 8.240 nan 0.000 0.533 30 N N 3.890 122.571 118.700 -0.031 0.000 2.454 30 N HA 0.265 5.010 4.740 0.009 0.000 0.260 30 N C 0.108 175.583 175.510 -0.058 0.000 1.218 30 N CA 0.557 53.571 53.050 -0.061 0.000 0.904 30 N CB 1.185 39.649 38.487 -0.039 0.000 1.065 30 N HN 0.723 nan 8.380 nan 0.000 0.462 31 T N -1.458 113.012 114.554 -0.141 0.000 2.843 31 T HA 0.673 5.028 4.350 0.009 0.000 0.302 31 T C -0.356 174.192 174.700 -0.253 0.000 1.232 31 T CA -0.839 61.193 62.100 -0.113 0.000 1.009 31 T CB 1.162 69.989 68.868 -0.068 0.000 1.254 31 T HN 0.252 nan 8.240 nan 0.000 0.504 32 I N 1.867 122.358 120.570 -0.131 0.000 2.468 32 I HA 0.416 4.591 4.170 0.009 0.000 0.284 32 I C -0.842 175.373 176.117 0.163 0.000 1.038 32 I CA -0.930 60.297 61.300 -0.120 0.000 1.083 32 I CB 1.552 39.450 38.000 -0.169 0.000 1.223 32 I HN 0.577 nan 8.210 nan 0.000 0.443 33 I N 5.779 126.421 120.570 0.120 0.000 2.392 33 I HA 0.301 4.476 4.170 0.009 0.000 0.295 33 I C 0.303 176.509 176.117 0.147 0.000 0.985 33 I CA -0.764 60.666 61.300 0.217 0.000 1.221 33 I CB 1.652 39.810 38.000 0.263 0.000 1.366 33 I HN 0.480 nan 8.210 nan 0.000 0.467 34 K N 5.357 125.614 120.400 -0.239 0.000 2.368 34 K HA 0.305 4.630 4.320 0.009 0.000 0.282 34 K C 0.168 176.660 176.600 -0.180 0.000 1.035 34 K CA -0.004 55.837 56.287 -0.743 0.000 0.973 34 K CB 0.850 32.840 32.500 -0.851 0.000 0.957 34 K HN 0.626 nan 8.250 nan 0.000 0.474 35 I N 1.503 122.037 120.570 -0.060 0.000 3.136 35 I HA -0.042 4.133 4.170 0.009 0.000 0.262 35 I C 0.419 176.563 176.117 0.045 0.000 1.132 35 I CA 0.096 61.411 61.300 0.026 0.000 1.450 35 I CB 0.518 38.605 38.000 0.144 0.000 1.315 35 I HN 0.678 nan 8.210 nan 0.000 0.460 36 S N -0.209 115.583 115.700 0.154 0.000 2.651 36 S HA 0.627 5.102 4.470 0.009 0.000 0.279 36 S C -0.853 173.910 174.600 0.270 0.000 1.148 36 S CA -0.698 57.693 58.200 0.319 0.000 0.837 36 S CB 2.908 66.336 63.200 0.379 0.000 1.138 36 S HN 0.209 nan 8.310 nan 0.000 0.478 37 E N 0.175 120.642 120.200 0.444 0.000 2.321 37 E HA 0.535 4.890 4.350 0.009 0.000 0.278 37 E C -0.095 176.732 176.600 0.377 0.000 0.902 37 E CA -0.148 56.354 56.400 0.170 0.000 0.758 37 E CB 1.935 31.669 29.700 0.058 0.000 1.213 37 E HN 0.991 nan 8.360 nan 0.000 0.426 38 S N 1.925 117.815 115.700 0.316 0.000 3.469 38 S HA -0.309 4.167 4.470 0.009 0.000 0.628 38 S C 0.847 175.674 174.600 0.379 0.000 2.687 38 S CA 2.172 60.570 58.200 0.331 0.000 3.829 38 S CB -1.539 61.765 63.200 0.173 0.000 0.258 38 S HN 1.122 nan 8.310 nan 0.000 1.222 39 T N -1.893 112.687 114.554 0.042 0.000 3.084 39 T HA 0.457 4.812 4.350 0.009 0.000 0.270 39 T C 0.949 175.028 174.700 -1.034 0.000 1.008 39 T CA 0.987 62.834 62.100 -0.421 0.000 0.900 39 T CB 0.112 68.859 68.868 -0.200 0.000 1.084 39 T HN 1.233 nan 8.240 nan 0.000 0.538 40 T N -2.343 111.938 114.554 -0.454 0.000 3.041 40 T HA 0.313 4.668 4.350 0.009 0.000 0.276 40 T C -0.220 174.555 174.700 0.125 0.000 0.948 40 T CA -0.499 61.452 62.100 -0.248 0.000 0.885 40 T CB -0.311 68.512 68.868 -0.074 0.000 1.175 40 T HN 0.395 nan 8.240 nan 0.000 0.529 41 Y N 1.613 122.028 120.300 0.192 0.000 2.360 41 Y HA 0.717 5.272 4.550 0.008 0.000 0.337 41 Y C -1.300 174.804 175.900 0.340 0.000 1.039 41 Y CA -1.557 56.681 58.100 0.231 0.000 1.109 41 Y CB 1.073 39.605 38.460 0.120 0.000 1.201 41 Y HN 0.115 nan 8.280 nan 0.000 0.458 42 L N 5.618 126.506 121.223 -0.560 0.000 2.410 42 L HA 0.294 4.639 4.340 0.009 0.000 0.270 42 L C -0.856 175.544 176.870 -0.783 0.000 0.983 42 L CA -1.172 53.410 54.840 -0.431 0.000 0.822 42 L CB 1.846 43.803 42.059 -0.171 0.000 1.285 42 L HN 0.686 nan 8.230 nan 0.000 0.409 43 N N 5.464 123.920 118.700 -0.406 0.000 2.427 43 N HA 0.073 4.818 4.740 0.009 0.000 0.269 43 N C -1.443 173.958 175.510 -0.182 0.000 1.235 43 N CA -1.307 51.614 53.050 -0.215 0.000 0.934 43 N CB 0.894 39.354 38.487 -0.045 0.000 1.121 43 N HN 0.345 nan 8.380 nan 0.000 0.480 44 P HA -0.055 nan 4.420 nan 0.000 0.225 44 P C 0.301 177.588 177.300 -0.022 0.000 1.148 44 P CA 0.722 63.798 63.100 -0.039 0.000 0.779 44 P CB 0.056 31.794 31.700 0.064 0.000 0.780 45 C N -0.807 118.360 119.300 -0.222 0.000 2.626 45 C HA 0.154 4.619 4.460 0.009 0.000 0.266 45 C C 2.527 177.455 174.990 -0.103 0.000 1.317 45 C CA -0.469 58.348 59.018 -0.335 0.000 1.716 45 C CB -2.210 25.193 27.740 -0.561 0.000 1.819 45 C HN 0.167 nan 8.230 nan 0.000 0.578 46 L N 3.031 124.219 121.223 -0.058 0.000 1.971 46 L HA -0.190 4.155 4.340 0.009 0.000 0.215 46 L C 2.770 179.653 176.870 0.021 0.000 1.072 46 L CA 2.889 57.720 54.840 -0.015 0.000 0.758 46 L CB -0.915 41.111 42.059 -0.054 0.000 0.889 46 L HN 0.418 nan 8.230 nan 0.000 0.433 47 S N -0.473 115.238 115.700 0.019 0.000 2.370 47 S HA -0.178 4.297 4.470 0.009 0.000 0.226 47 S C 2.103 176.736 174.600 0.055 0.000 1.033 47 S CA 1.145 59.365 58.200 0.034 0.000 1.011 47 S CB -1.190 62.027 63.200 0.029 0.000 0.852 47 S HN 0.590 nan 8.310 nan 0.000 0.457 48 A N 1.719 124.584 122.820 0.075 0.000 1.873 48 A HA -0.085 4.240 4.320 0.009 0.000 0.215 48 A C 2.367 179.982 177.584 0.052 0.000 1.186 48 A CA 1.481 53.568 52.037 0.083 0.000 0.616 48 A CB -0.883 18.211 19.000 0.156 0.000 0.823 48 A HN 0.679 nan 8.150 nan 0.000 0.442 49 Q N -0.499 119.320 119.800 0.033 0.000 2.170 49 Q HA -0.097 4.248 4.340 0.009 0.000 0.203 49 Q C 2.091 178.120 176.000 0.048 0.000 0.976 49 Q CA 1.464 57.281 55.803 0.023 0.000 0.858 49 Q CB -0.330 28.414 28.738 0.010 0.000 0.907 49 Q HN 0.497 nan 8.270 nan 0.000 0.433 50 V N 0.988 120.952 119.914 0.082 0.000 2.270 50 V HA -0.212 3.913 4.120 0.009 0.000 0.245 50 V C 2.292 178.425 176.094 0.065 0.000 1.043 50 V CA 1.609 63.975 62.300 0.110 0.000 1.014 50 V CB -0.447 31.469 31.823 0.154 0.000 0.645 50 V HN 0.331 nan 8.190 nan 0.000 0.447 51 E N 0.324 120.556 120.200 0.053 0.000 2.130 51 E HA -0.264 4.091 4.350 0.009 0.000 0.196 51 E C 2.119 178.734 176.600 0.025 0.000 0.998 51 E CA 1.578 58.000 56.400 0.037 0.000 0.806 51 E CB -0.146 29.575 29.700 0.036 0.000 0.738 51 E HN 0.689 nan 8.360 nan 0.000 0.459 52 Q N -0.049 119.763 119.800 0.021 0.000 2.415 52 Q HA 0.029 4.374 4.340 0.009 0.000 0.206 52 Q C 0.538 176.533 176.000 -0.007 0.000 0.946 52 Q CA 0.142 55.948 55.803 0.005 0.000 0.951 52 Q CB 0.417 29.155 28.738 0.001 0.000 1.026 52 Q HN 0.145 nan 8.270 nan 0.000 0.510 53 S N -1.044 114.655 115.700 -0.003 0.000 2.880 53 S HA 0.381 4.857 4.470 0.009 0.000 0.308 53 S C -1.121 173.470 174.600 -0.016 0.000 1.195 53 S CA -1.066 57.123 58.200 -0.018 0.000 0.866 53 S CB 0.988 64.170 63.200 -0.031 0.000 1.254 53 S HN 0.096 nan 8.310 nan 0.000 0.571 54 N N 2.171 120.850 118.700 -0.036 0.000 2.776 54 N HA 0.450 5.195 4.740 0.009 0.000 0.245 54 N C -2.979 172.476 175.510 -0.091 0.000 1.121 54 N CA -1.803 51.221 53.050 -0.042 0.000 0.852 54 N CB 1.462 39.928 38.487 -0.035 0.000 1.142 54 N HN 0.393 nan 8.380 nan 0.000 0.514 55 P HA 0.074 nan 4.420 nan 0.000 0.268 55 P C 0.589 177.729 177.300 -0.266 0.000 1.204 55 P CA -0.062 62.882 63.100 -0.260 0.000 0.768 55 P CB 0.935 32.404 31.700 -0.385 0.000 0.842 56 I N -0.147 120.220 120.570 -0.338 0.000 4.057 56 I HA 0.509 4.684 4.170 0.009 0.000 0.334 56 I C 0.587 176.590 176.117 -0.191 0.000 1.308 56 I CA -0.182 60.973 61.300 -0.242 0.000 1.125 56 I CB 0.399 38.188 38.000 -0.351 0.000 1.034 56 I HN 0.371 nan 8.210 nan 0.000 0.401 57 G N 0.673 109.231 108.800 -0.404 0.000 2.356 57 G HA2 0.518 4.483 3.960 0.009 0.000 0.294 57 G HA3 0.518 4.483 3.960 0.009 0.000 0.294 57 G C -1.895 172.684 174.900 -0.535 0.000 1.423 57 G CA -0.635 44.308 45.100 -0.262 0.000 0.806 57 G HN 0.049 nan 8.290 nan 0.000 0.527 58 F N -0.205 119.902 119.950 0.263 0.000 2.588 58 F HA 0.729 5.261 4.527 0.009 0.000 0.314 58 F C -0.226 175.937 175.800 0.605 0.000 1.069 58 F CA -0.840 57.361 58.000 0.334 0.000 0.931 58 F CB 2.534 41.684 39.000 0.250 0.000 1.260 58 F HN 0.723 nan 8.300 nan 0.000 0.465 59 Y N -0.395 120.258 120.300 0.588 0.000 2.570 59 Y HA 0.758 5.313 4.550 0.008 0.000 0.345 59 Y C -1.555 174.363 175.900 0.029 0.000 1.014 59 Y CA -1.407 56.913 58.100 0.365 0.000 1.063 59 Y CB 1.346 39.976 38.460 0.284 0.000 1.272 59 Y HN 0.672 nan 8.280 nan 0.000 0.477 60 H N 2.392 121.342 119.070 -0.200 0.000 2.529 60 H HA 0.413 4.974 4.556 0.008 0.000 0.348 60 H C -2.114 173.225 175.328 0.019 0.000 1.079 60 H CA -1.399 54.413 56.048 -0.394 0.000 1.198 60 H CB 1.260 30.426 29.762 -0.993 0.000 1.521 60 H HN 0.745 nan 8.280 nan 0.000 0.514 61 F N 4.802 124.411 119.950 -0.569 0.000 2.375 61 F HA 0.520 5.052 4.527 0.008 0.000 0.362 61 F C 0.052 175.525 175.800 -0.545 0.000 1.129 61 F CA -0.466 57.310 58.000 -0.373 0.000 1.154 61 F CB -0.081 38.783 39.000 -0.227 0.000 1.205 61 F HN 0.759 nan 8.300 nan 0.000 0.513 62 A N 6.176 128.591 122.820 -0.675 0.000 2.462 62 A HA 0.418 4.743 4.320 0.009 0.000 0.243 62 A C 0.751 178.044 177.584 -0.484 0.000 1.076 62 A CA -0.355 51.390 52.037 -0.487 0.000 0.773 62 A CB 0.408 18.982 19.000 -0.709 0.000 1.010 62 A HN 0.827 nan 8.150 nan 0.000 0.493 63 R N 1.733 122.107 120.500 -0.209 0.000 2.549 63 R HA 0.076 4.421 4.340 0.009 0.000 0.399 63 R C 0.300 176.609 176.300 0.015 0.000 0.964 63 R CA 0.209 56.258 56.100 -0.086 0.000 1.173 63 R CB -0.334 30.010 30.300 0.073 0.000 1.535 63 R HN 0.860 nan 8.270 nan 0.000 0.551 64 F N -0.887 119.169 119.950 0.176 0.000 2.780 64 F HA 0.342 4.874 4.527 0.009 0.000 0.299 64 F C 1.285 177.203 175.800 0.196 0.000 1.146 64 F CA -0.031 58.083 58.000 0.190 0.000 1.428 64 F CB -0.405 38.727 39.000 0.221 0.000 1.115 64 F HN 0.116 nan 8.300 nan 0.000 0.583 65 G N 1.099 110.014 108.800 0.193 0.000 2.646 65 G HA2 -0.301 3.664 3.960 0.009 0.000 0.324 65 G HA3 -0.301 3.664 3.960 0.009 0.000 0.324 65 G C 1.105 176.325 174.900 0.532 0.000 1.195 65 G CA 0.373 45.652 45.100 0.297 0.000 0.976 65 G HN 1.116 nan 8.290 nan 0.000 0.546 66 G N -0.039 108.982 108.800 0.368 0.000 3.863 66 G HA2 0.435 4.400 3.960 0.009 0.000 0.290 66 G HA3 0.435 4.400 3.960 0.009 0.000 0.290 66 G C -0.186 174.846 174.900 0.219 0.000 1.018 66 G CA 1.071 46.347 45.100 0.293 0.000 0.824 66 G HN 0.699 nan 8.290 nan 0.000 0.507 67 D N 1.358 121.917 120.400 0.264 0.000 2.428 67 D HA 0.202 4.847 4.640 0.009 0.000 0.221 67 D C 1.567 177.919 176.300 0.086 0.000 1.123 67 D CA -0.399 53.699 54.000 0.164 0.000 0.869 67 D CB 1.683 42.590 40.800 0.177 0.000 1.032 67 D HN -0.075 nan 8.370 nan 0.000 0.506 68 V N 4.208 124.138 119.914 0.026 0.000 2.392 68 V HA -0.263 3.862 4.120 0.009 0.000 0.249 68 V C 2.515 178.587 176.094 -0.037 0.000 1.059 68 V CA 2.150 64.423 62.300 -0.045 0.000 1.051 68 V CB -0.702 31.112 31.823 -0.016 0.000 0.658 68 V HN 0.666 nan 8.190 nan 0.000 0.455 69 A N -0.102 122.726 122.820 0.013 0.000 1.902 69 A HA -0.238 4.087 4.320 0.009 0.000 0.217 69 A C 2.213 179.823 177.584 0.044 0.000 1.181 69 A CA 1.974 54.027 52.037 0.025 0.000 0.623 69 A CB -0.457 18.566 19.000 0.038 0.000 0.818 69 A HN 0.531 nan 8.150 nan 0.000 0.443 70 E N 0.166 120.414 120.200 0.079 0.000 2.106 70 E HA 0.011 4.366 4.350 0.009 0.000 0.192 70 E C 1.996 178.689 176.600 0.154 0.000 0.984 70 E CA 1.315 57.804 56.400 0.148 0.000 0.806 70 E CB -0.432 29.403 29.700 0.226 0.000 0.750 70 E HN 0.461 nan 8.360 nan 0.000 0.458 71 A N 0.832 123.624 122.820 -0.047 0.000 1.902 71 A HA -0.220 4.105 4.320 0.009 0.000 0.217 71 A C 2.005 179.576 177.584 -0.021 0.000 1.181 71 A CA 1.753 53.580 52.037 -0.350 0.000 0.623 71 A CB -0.571 17.846 19.000 -0.972 0.000 0.818 71 A HN 0.359 nan 8.150 nan 0.000 0.443 72 E N -0.427 119.751 120.200 -0.038 0.000 2.077 72 E HA -0.189 4.167 4.350 0.009 0.000 0.193 72 E C 2.303 178.915 176.600 0.020 0.000 0.989 72 E CA 1.120 57.505 56.400 -0.026 0.000 0.800 72 E CB -0.213 29.477 29.700 -0.016 0.000 0.746 72 E HN 0.541 nan 8.360 nan 0.000 0.452 73 R N 0.883 121.425 120.500 0.070 0.000 2.092 73 R HA -0.099 4.246 4.340 0.009 0.000 0.231 73 R C 2.212 178.614 176.300 0.170 0.000 1.119 73 R CA 1.034 57.194 56.100 0.102 0.000 0.970 73 R CB -0.095 30.262 30.300 0.095 0.000 0.864 73 R HN 0.243 nan 8.270 nan 0.000 0.440 74 E N 0.455 120.800 120.200 0.243 0.000 2.072 74 E HA -0.143 4.212 4.350 0.009 0.000 0.191 74 E C 2.021 178.728 176.600 0.179 0.000 0.985 74 E CA 1.046 57.655 56.400 0.347 0.000 0.801 74 E CB -0.037 30.030 29.700 0.612 0.000 0.750 74 E HN 0.333 nan 8.360 nan 0.000 0.452 75 A N 1.015 123.839 122.820 0.005 0.000 1.933 75 A HA -0.241 4.084 4.320 0.009 0.000 0.218 75 A C 2.108 179.603 177.584 -0.148 0.000 1.175 75 A CA 1.523 53.289 52.037 -0.453 0.000 0.628 75 A CB -0.349 18.139 19.000 -0.855 0.000 0.814 75 A HN 0.095 nan 8.150 nan 0.000 0.444 76 Q N -1.314 118.469 119.800 -0.029 0.000 2.123 76 Q HA -0.092 4.253 4.340 0.009 0.000 0.199 76 Q C 1.670 177.733 176.000 0.104 0.000 0.966 76 Q CA 1.686 57.498 55.803 0.016 0.000 0.845 76 Q CB -0.544 28.219 28.738 0.041 0.000 0.907 76 Q HN 0.600 nan 8.270 nan 0.000 0.439 77 F N -0.027 119.945 119.950 0.037 0.000 2.134 77 F HA -0.170 4.363 4.527 0.010 0.000 0.299 77 F C 1.770 177.648 175.800 0.130 0.000 1.097 77 F CA 1.221 59.273 58.000 0.085 0.000 1.264 77 F CB -0.723 38.359 39.000 0.137 0.000 1.001 77 F HN 0.239 nan 8.300 nan 0.000 0.479 78 F N 1.000 120.870 119.950 -0.133 0.000 2.046 78 F HA -0.211 4.320 4.527 0.008 0.000 0.297 78 F C 2.074 177.734 175.800 -0.234 0.000 1.123 78 F CA 1.890 59.767 58.000 -0.205 0.000 1.199 78 F CB -1.150 37.760 39.000 -0.149 0.000 0.972 78 F HN 0.009 nan 8.300 nan 0.000 0.474 79 L N 0.113 121.153 121.223 -0.306 0.000 2.013 79 L HA -0.280 4.066 4.340 0.009 0.000 0.212 79 L C 2.130 178.838 176.870 -0.270 0.000 1.073 79 L CA 1.800 56.396 54.840 -0.406 0.000 0.753 79 L CB -0.949 40.962 42.059 -0.246 0.000 0.890 79 L HN 0.095 nan 8.230 nan 0.000 0.432 80 D N -0.283 120.016 120.400 -0.168 0.000 2.351 80 D HA -0.132 4.513 4.640 0.009 0.000 0.216 80 D C 1.314 177.504 176.300 -0.183 0.000 0.968 80 D CA 0.925 54.851 54.000 -0.123 0.000 0.899 80 D CB -0.184 40.592 40.800 -0.040 0.000 0.907 80 D HN 0.387 nan 8.370 nan 0.000 0.514 81 N N -0.056 118.474 118.700 -0.282 0.000 2.204 81 N HA 0.039 4.784 4.740 0.009 0.000 0.219 81 N C -0.407 174.888 175.510 -0.357 0.000 1.151 81 N CA -0.039 52.829 53.050 -0.303 0.000 0.867 81 N CB 1.927 40.185 38.487 -0.382 0.000 1.043 81 N HN -0.050 nan 8.380 nan 0.000 0.516 82 V N 4.025 123.697 119.914 -0.404 0.000 2.479 82 V HA 0.066 4.191 4.120 0.009 0.000 0.281 82 V C -0.752 175.128 176.094 -0.356 0.000 1.031 82 V CA -0.592 61.403 62.300 -0.510 0.000 1.038 82 V CB 1.359 32.923 31.823 -0.432 0.000 0.981 82 V HN 0.160 nan 8.190 nan 0.000 0.478 83 P HA 0.067 nan 4.420 nan 0.000 0.240 83 P C -0.085 177.172 177.300 -0.072 0.000 1.190 83 P CA 0.583 63.546 63.100 -0.229 0.000 0.781 83 P CB 0.379 31.928 31.700 -0.252 0.000 0.931 84 M N -3.114 116.491 119.600 0.008 0.000 2.694 84 M HA 0.332 4.817 4.480 0.009 0.000 0.276 84 M C -1.196 175.241 176.300 0.228 0.000 1.167 84 M CA -1.003 54.372 55.300 0.125 0.000 0.849 84 M CB 2.051 34.752 32.600 0.167 0.000 1.705 84 M HN -0.368 nan 8.290 nan 0.000 0.504 85 Q N 2.148 122.047 119.800 0.165 0.000 2.313 85 Q HA 0.561 4.906 4.340 0.009 0.000 0.266 85 Q C -1.167 174.953 176.000 0.200 0.000 0.989 85 Q CA -0.362 55.542 55.803 0.168 0.000 0.890 85 Q CB 0.895 29.656 28.738 0.038 0.000 1.200 85 Q HN 0.682 nan 8.270 nan 0.000 0.396 86 V N 0.691 120.769 119.914 0.273 0.000 3.114 86 V HA 0.376 4.501 4.120 0.009 0.000 0.308 86 V C 0.137 176.352 176.094 0.202 0.000 1.168 86 V CA -0.931 61.489 62.300 0.200 0.000 1.015 86 V CB 1.931 33.855 31.823 0.168 0.000 1.050 86 V HN 0.854 nan 8.190 nan 0.000 0.433 87 K N 0.157 120.619 120.400 0.105 0.000 2.103 87 K HA 0.137 4.462 4.320 0.009 0.000 0.204 87 K C -0.440 176.094 176.600 -0.109 0.000 1.052 87 K CA 1.495 57.731 56.287 -0.086 0.000 0.945 87 K CB -0.093 32.234 32.500 -0.288 0.000 0.722 87 K HN 0.687 nan 8.250 nan 0.000 0.443 88 Y N 0.114 120.554 120.300 0.234 0.000 2.468 88 Y HA 0.455 5.010 4.550 0.008 0.000 0.342 88 Y C -0.259 175.801 175.900 0.266 0.000 1.021 88 Y CA -1.046 57.215 58.100 0.270 0.000 1.079 88 Y CB 1.470 40.133 38.460 0.337 0.000 1.226 88 Y HN -0.212 nan 8.280 nan 0.000 0.460 89 L N 3.333 124.826 121.223 0.449 0.000 2.409 89 L HA 0.606 4.951 4.340 0.009 0.000 0.272 89 L C -1.220 176.021 176.870 0.619 0.000 0.980 89 L CA -1.020 54.091 54.840 0.451 0.000 0.826 89 L CB 1.902 44.013 42.059 0.087 0.000 1.268 89 L HN 0.370 nan 8.230 nan 0.000 0.407 90 V N 3.963 124.316 119.914 0.732 0.000 2.472 90 V HA 0.334 4.459 4.120 0.009 0.000 0.290 90 V C -0.200 176.197 176.094 0.505 0.000 1.037 90 V CA -0.630 62.051 62.300 0.636 0.000 0.908 90 V CB 2.166 34.422 31.823 0.722 0.000 0.985 90 V HN 0.460 nan 8.190 nan 0.000 0.454 91 L N 4.210 125.651 121.223 0.364 0.000 2.255 91 L HA 0.531 4.876 4.340 0.009 0.000 0.289 91 L C -0.184 176.676 176.870 -0.016 0.000 1.046 91 L CA 0.189 55.067 54.840 0.063 0.000 0.816 91 L CB 0.894 42.956 42.059 0.005 0.000 1.197 91 L HN 0.647 nan 8.230 nan 0.000 0.427 92 D N 4.210 124.555 120.400 -0.092 0.000 2.468 92 D HA 0.070 4.715 4.640 0.009 0.000 0.218 92 D C -1.501 174.566 176.300 -0.389 0.000 1.155 92 D CA -0.044 53.858 54.000 -0.164 0.000 0.924 92 D CB 0.063 40.748 40.800 -0.191 0.000 1.029 92 D HN 0.511 nan 8.370 nan 0.000 0.515 93 Y N 3.205 123.195 120.300 -0.516 0.000 2.593 93 Y HA 0.239 4.794 4.550 0.008 0.000 0.331 93 Y C 0.420 175.967 175.900 -0.588 0.000 0.986 93 Y CA -0.370 57.428 58.100 -0.503 0.000 1.262 93 Y CB 0.616 38.974 38.460 -0.170 0.000 1.098 93 Y HN 0.442 nan 8.280 nan 0.000 0.506 94 E N 1.798 121.331 120.200 -1.111 0.000 2.794 94 E HA 0.220 4.575 4.350 0.009 0.000 0.203 94 E C -1.044 174.701 176.600 -1.424 0.000 0.953 94 E CA -0.285 55.181 56.400 -1.557 0.000 1.284 94 E CB 0.636 29.895 29.700 -0.734 0.000 1.077 94 E HN 0.379 nan 8.360 nan 0.000 0.508 95 D N 0.285 120.094 120.400 -0.984 0.000 2.599 95 D HA 0.167 4.812 4.640 0.009 0.000 0.252 95 D C -1.000 175.115 176.300 -0.309 0.000 1.232 95 D CA -0.280 53.458 54.000 -0.437 0.000 0.819 95 D CB 1.158 41.858 40.800 -0.166 0.000 1.401 95 D HN 0.009 nan 8.370 nan 0.000 0.429 96 D N 0.320 120.653 120.400 -0.111 0.000 2.689 96 D HA -0.107 4.538 4.640 0.009 0.000 0.237 96 D C -2.154 174.116 176.300 -0.049 0.000 1.148 96 D CA 0.398 54.358 54.000 -0.066 0.000 0.656 96 D CB -1.033 39.726 40.800 -0.070 0.000 1.050 96 D HN 0.292 nan 8.370 nan 0.000 0.426 97 P HA 0.149 nan 4.420 nan 0.000 0.278 97 P C 0.293 177.630 177.300 0.062 0.000 1.238 97 P CA -0.311 62.819 63.100 0.051 0.000 0.794 97 P CB 1.215 32.904 31.700 -0.018 0.000 0.955 98 S N 0.708 116.473 115.700 0.110 0.000 2.655 98 S HA 0.322 4.797 4.470 0.009 0.000 0.265 98 S C 1.670 176.294 174.600 0.040 0.000 1.240 98 S CA 0.066 58.313 58.200 0.079 0.000 0.986 98 S CB 0.162 63.425 63.200 0.106 0.000 0.985 98 S HN 0.553 nan 8.310 nan 0.000 0.562 99 G N -0.409 108.406 108.800 0.026 0.000 2.534 99 G HA2 0.016 3.981 3.960 0.009 0.000 0.217 99 G HA3 0.016 3.981 3.960 0.009 0.000 0.217 99 G C 0.261 175.162 174.900 0.000 0.000 1.128 99 G CA 0.359 45.462 45.100 0.004 0.000 0.784 99 G HN 0.811 nan 8.290 nan 0.000 0.542 100 D N 0.525 120.937 120.400 0.019 0.000 2.412 100 D HA 0.474 5.119 4.640 0.009 0.000 0.224 100 D C 1.420 177.732 176.300 0.019 0.000 1.093 100 D CA -0.111 53.898 54.000 0.015 0.000 0.850 100 D CB 1.511 42.326 40.800 0.025 0.000 1.046 100 D HN -0.001 nan 8.370 nan 0.000 0.507 101 A N 3.962 126.777 122.820 -0.007 0.000 1.972 101 A HA -0.229 4.096 4.320 0.009 0.000 0.219 101 A C 1.902 179.486 177.584 0.000 0.000 1.169 101 A CA 1.379 53.408 52.037 -0.013 0.000 0.635 101 A CB -0.210 18.759 19.000 -0.052 0.000 0.810 101 A HN 0.565 nan 8.150 nan 0.000 0.446 102 Q N -0.233 119.567 119.800 -0.000 0.000 2.123 102 Q HA 0.082 4.428 4.340 0.009 0.000 0.199 102 Q C 2.050 178.062 176.000 0.020 0.000 0.966 102 Q CA 1.868 57.672 55.803 0.002 0.000 0.845 102 Q CB -0.585 28.152 28.738 -0.002 0.000 0.907 102 Q HN 0.530 nan 8.270 nan 0.000 0.439 103 A N 0.307 123.149 122.820 0.036 0.000 1.902 103 A HA -0.217 4.108 4.320 0.009 0.000 0.217 103 A C 1.845 179.482 177.584 0.088 0.000 1.181 103 A CA 1.681 53.753 52.037 0.059 0.000 0.623 103 A CB -0.834 18.207 19.000 0.069 0.000 0.818 103 A HN 0.624 nan 8.150 nan 0.000 0.443 104 N N -0.755 118.008 118.700 0.104 0.000 2.084 104 N HA -0.128 4.617 4.740 0.009 0.000 0.190 104 N C 1.681 177.206 175.510 0.025 0.000 1.030 104 N CA 1.757 54.894 53.050 0.145 0.000 0.849 104 N CB -0.297 38.305 38.487 0.192 0.000 1.012 104 N HN 0.442 nan 8.380 nan 0.000 0.423 105 T N 1.140 115.696 114.554 0.003 0.000 2.708 105 T HA -0.084 4.271 4.350 0.009 0.000 0.266 105 T C 1.495 176.195 174.700 0.001 0.000 1.037 105 T CA 1.087 63.172 62.100 -0.026 0.000 1.146 105 T CB -0.305 68.549 68.868 -0.024 0.000 0.865 105 T HN 0.245 nan 8.240 nan 0.000 0.435 106 N N 1.475 120.185 118.700 0.017 0.000 2.166 106 N HA 0.002 4.748 4.740 0.009 0.000 0.186 106 N C 2.032 177.548 175.510 0.011 0.000 1.019 106 N CA 1.270 54.333 53.050 0.022 0.000 0.856 106 N CB -0.615 37.885 38.487 0.022 0.000 0.993 106 N HN 0.443 nan 8.380 nan 0.000 0.426 107 A N 0.363 123.186 122.820 0.005 0.000 1.873 107 A HA -0.114 4.211 4.320 0.009 0.000 0.215 107 A C 2.607 180.100 177.584 -0.151 0.000 1.186 107 A CA 1.200 53.173 52.037 -0.106 0.000 0.616 107 A CB -1.046 17.954 19.000 -0.001 0.000 0.823 107 A HN 0.422 nan 8.150 nan 0.000 0.442 108 C N -0.730 118.575 119.300 0.008 0.000 2.429 108 C HA -0.069 4.396 4.460 0.009 0.000 0.277 108 C C 2.650 177.728 174.990 0.146 0.000 1.262 108 C CA 1.042 60.117 59.018 0.095 0.000 1.733 108 C CB -1.524 26.210 27.740 -0.009 0.000 2.010 108 C HN 0.623 nan 8.230 nan 0.000 0.483 109 L N 0.369 121.662 121.223 0.118 0.000 2.083 109 L HA -0.145 4.200 4.340 0.009 0.000 0.209 109 L C 2.843 179.831 176.870 0.197 0.000 1.083 109 L CA 1.308 56.271 54.840 0.206 0.000 0.752 109 L CB -0.589 41.572 42.059 0.171 0.000 0.899 109 L HN 0.239 nan 8.230 nan 0.000 0.433 110 R N 0.192 120.753 120.500 0.103 0.000 2.075 110 R HA -0.203 4.142 4.340 0.009 0.000 0.232 110 R C 2.151 178.497 176.300 0.077 0.000 1.126 110 R CA 1.575 57.716 56.100 0.067 0.000 0.963 110 R CB -0.945 29.352 30.300 -0.005 0.000 0.858 110 R HN 0.243 nan 8.270 nan 0.000 0.435 111 F N 0.298 120.199 119.950 -0.081 0.000 2.069 111 F HA -0.199 4.332 4.527 0.007 0.000 0.298 111 F C 2.021 177.838 175.800 0.028 0.000 1.113 111 F CA 2.117 60.097 58.000 -0.034 0.000 1.214 111 F CB -0.134 38.865 39.000 -0.003 0.000 0.978 111 F HN 0.014 nan 8.300 nan 0.000 0.474 112 M N -0.491 119.280 119.600 0.286 0.000 2.175 112 M HA -0.210 4.275 4.480 0.009 0.000 0.264 112 M C 2.174 178.409 176.300 -0.108 0.000 1.063 112 M CA 1.563 56.858 55.300 -0.008 0.000 1.119 112 M CB -0.497 31.892 32.600 -0.351 0.000 1.377 112 M HN 0.188 nan 8.290 nan 0.000 0.415 113 Q N 0.833 120.705 119.800 0.120 0.000 2.084 113 Q HA -0.092 4.253 4.340 0.009 0.000 0.202 113 Q C 1.795 177.865 176.000 0.117 0.000 0.978 113 Q CA 1.886 57.849 55.803 0.266 0.000 0.844 113 Q CB -0.238 28.655 28.738 0.259 0.000 0.898 113 Q HN 0.501 nan 8.270 nan 0.000 0.426 114 M N -0.899 118.713 119.600 0.019 0.000 2.175 114 M HA -0.104 4.381 4.480 0.009 0.000 0.264 114 M C 1.920 178.200 176.300 -0.034 0.000 1.063 114 M CA 1.119 56.397 55.300 -0.036 0.000 1.119 114 M CB -0.179 32.343 32.600 -0.130 0.000 1.377 114 M HN 0.234 nan 8.290 nan 0.000 0.415 115 I N -0.044 120.494 120.570 -0.054 0.000 2.179 115 I HA -0.250 3.925 4.170 0.009 0.000 0.242 115 I C 2.683 178.878 176.117 0.129 0.000 1.088 115 I CA 1.237 62.540 61.300 0.006 0.000 1.357 115 I CB -0.547 37.479 38.000 0.044 0.000 1.051 115 I HN 0.243 nan 8.210 nan 0.000 0.409 116 A N 0.429 123.317 122.820 0.113 0.000 1.902 116 A HA -0.229 4.096 4.320 0.009 0.000 0.217 116 A C 1.927 179.592 177.584 0.136 0.000 1.181 116 A CA 1.939 54.075 52.037 0.166 0.000 0.623 116 A CB -0.556 18.610 19.000 0.277 0.000 0.818 116 A HN 0.342 nan 8.150 nan 0.000 0.443 117 D N 0.105 120.573 120.400 0.113 0.000 2.218 117 D HA -0.030 4.616 4.640 0.009 0.000 0.204 117 D C 1.886 178.225 176.300 0.065 0.000 0.976 117 D CA 1.355 55.402 54.000 0.077 0.000 0.853 117 D CB -0.267 40.569 40.800 0.059 0.000 0.939 117 D HN 0.448 nan 8.370 nan 0.000 0.481 118 A N -0.328 122.555 122.820 0.104 0.000 2.238 118 A HA 0.393 4.718 4.320 0.009 0.000 0.208 118 A C 1.606 179.221 177.584 0.053 0.000 1.177 118 A CA 0.984 53.100 52.037 0.131 0.000 0.804 118 A CB -0.147 18.992 19.000 0.232 0.000 0.823 118 A HN 0.238 nan 8.150 nan 0.000 0.482 119 G N -2.295 106.514 108.800 0.016 0.000 2.140 119 G HA2 -0.220 3.745 3.960 0.009 0.000 0.211 119 G HA3 -0.220 3.745 3.960 0.009 0.000 0.211 119 G C -0.271 174.451 174.900 -0.297 0.000 1.013 119 G CA 0.238 45.241 45.100 -0.161 0.000 0.705 119 G HN 0.458 nan 8.290 nan 0.000 0.508 120 Y N -0.818 119.476 120.300 -0.010 0.000 2.633 120 Y HA 0.728 5.283 4.550 0.008 0.000 0.339 120 Y C 0.378 176.274 175.900 -0.007 0.000 1.045 120 Y CA -1.400 56.691 58.100 -0.015 0.000 1.098 120 Y CB 1.097 39.565 38.460 0.013 0.000 1.296 120 Y HN -0.141 nan 8.280 nan 0.000 0.494 121 K N 3.557 124.032 120.400 0.125 0.000 2.248 121 K HA 0.332 4.657 4.320 0.009 0.000 0.281 121 K C -2.814 173.910 176.600 0.207 0.000 1.054 121 K CA -2.036 54.294 56.287 0.072 0.000 0.903 121 K CB 0.926 33.307 32.500 -0.199 0.000 1.077 121 K HN 0.341 nan 8.250 nan 0.000 0.474 122 P HA 0.345 nan 4.420 nan 0.000 0.277 122 P C -0.427 176.984 177.300 0.185 0.000 1.240 122 P CA -0.464 62.708 63.100 0.121 0.000 0.798 122 P CB 1.152 32.733 31.700 -0.198 0.000 0.979 123 I N 2.264 123.000 120.570 0.277 0.000 2.619 123 I HA 0.241 4.416 4.170 0.009 0.000 0.292 123 I C -0.749 175.588 176.117 0.366 0.000 1.100 123 I CA -0.961 60.513 61.300 0.290 0.000 1.043 123 I CB 1.844 40.032 38.000 0.313 0.000 1.239 123 I HN 0.411 nan 8.210 nan 0.000 0.420 124 Y N 7.315 127.754 120.300 0.232 0.000 2.353 124 Y HA 0.443 4.998 4.550 0.008 0.000 0.340 124 Y C -1.274 174.772 175.900 0.242 0.000 0.972 124 Y CA -0.614 57.612 58.100 0.210 0.000 1.157 124 Y CB 0.952 39.505 38.460 0.155 0.000 1.157 124 Y HN 0.508 nan 8.280 nan 0.000 0.495 125 Y N 5.567 125.603 120.300 -0.439 0.000 2.377 125 Y HA 0.683 5.238 4.550 0.008 0.000 0.339 125 Y C -0.471 174.970 175.900 -0.764 0.000 1.011 125 Y CA -0.175 57.632 58.100 -0.489 0.000 1.093 125 Y CB 1.478 39.624 38.460 -0.522 0.000 1.201 125 Y HN 0.754 nan 8.280 nan 0.000 0.455 126 S N 3.211 117.960 115.700 -1.586 0.000 2.627 126 S HA 0.415 4.890 4.470 0.009 0.000 0.270 126 S C -2.270 171.759 174.600 -0.952 0.000 1.147 126 S CA -0.660 56.862 58.200 -1.129 0.000 0.944 126 S CB -0.007 62.919 63.200 -0.458 0.000 1.201 126 S HN 0.558 nan 8.310 nan 0.000 0.479 127 Y N 2.038 122.090 120.300 -0.414 0.000 2.457 127 Y HA 0.538 5.093 4.550 0.008 0.000 0.333 127 Y C 1.398 177.237 175.900 -0.101 0.000 1.119 127 Y CA -0.605 57.334 58.100 -0.268 0.000 1.143 127 Y CB 1.169 39.492 38.460 -0.229 0.000 1.230 127 Y HN 0.791 nan 8.280 nan 0.000 0.469 128 K N 2.363 122.768 120.400 0.008 0.000 1.985 128 K HA -0.109 4.216 4.320 0.009 0.000 0.210 128 K C -1.001 175.638 176.600 0.065 0.000 1.047 128 K CA 1.639 57.909 56.287 -0.029 0.000 0.932 128 K CB -1.085 31.344 32.500 -0.118 0.000 0.716 128 K HN 0.467 nan 8.250 nan 0.000 0.439 129 P HA -0.200 nan 4.420 nan 0.000 0.216 129 P C 1.436 178.825 177.300 0.148 0.000 1.150 129 P CA 1.287 64.448 63.100 0.101 0.000 0.837 129 P CB -0.188 31.542 31.700 0.049 0.000 0.786 130 F N 1.260 121.230 119.950 0.033 0.000 2.134 130 F HA -0.139 4.393 4.527 0.008 0.000 0.299 130 F C 2.106 177.958 175.800 0.087 0.000 1.097 130 F CA 1.955 59.969 58.000 0.024 0.000 1.264 130 F CB -1.010 37.982 39.000 -0.013 0.000 1.001 130 F HN -0.146 nan 8.300 nan 0.000 0.479 131 T N -1.263 113.452 114.554 0.269 0.000 2.777 131 T HA -0.247 4.108 4.350 0.009 0.000 0.266 131 T C 1.648 176.404 174.700 0.093 0.000 1.040 131 T CA 1.807 64.040 62.100 0.222 0.000 1.141 131 T CB -0.631 68.387 68.868 0.250 0.000 0.868 131 T HN 0.484 nan 8.240 nan 0.000 0.444 132 H N 1.735 120.810 119.070 0.008 0.000 2.352 132 H HA -0.077 4.484 4.556 0.009 0.000 0.299 132 H C 1.675 176.980 175.328 -0.038 0.000 1.097 132 H CA 1.734 57.786 56.048 0.007 0.000 1.311 132 H CB -0.234 29.526 29.762 -0.003 0.000 1.377 132 H HN 0.232 nan 8.280 nan 0.000 0.504 133 D N -0.799 119.498 120.400 -0.171 0.000 2.289 133 D HA -0.045 4.600 4.640 0.009 0.000 0.207 133 D C 0.972 177.105 176.300 -0.277 0.000 0.966 133 D CA 0.539 54.384 54.000 -0.258 0.000 0.868 133 D CB 0.114 40.809 40.800 -0.175 0.000 0.943 133 D HN 0.513 nan 8.370 nan 0.000 0.514 134 N N 0.113 118.617 118.700 -0.327 0.000 2.257 134 N HA 0.046 4.792 4.740 0.009 0.000 0.200 134 N C 0.587 176.047 175.510 -0.084 0.000 1.163 134 N CA 0.204 53.090 53.050 -0.274 0.000 0.891 134 N CB 2.198 40.335 38.487 -0.584 0.000 1.067 134 N HN 0.112 nan 8.380 nan 0.000 0.497 135 V N -2.033 117.851 119.914 -0.049 0.000 3.167 135 V HA 0.530 4.656 4.120 0.009 0.000 0.310 135 V C -1.255 174.828 176.094 -0.017 0.000 1.207 135 V CA -0.977 61.315 62.300 -0.013 0.000 1.059 135 V CB 2.554 34.374 31.823 -0.005 0.000 1.079 135 V HN -0.230 nan 8.190 nan 0.000 0.446 136 D N 0.183 120.564 120.400 -0.031 0.000 2.479 136 D HA 0.267 4.912 4.640 0.009 0.000 0.247 136 D C 0.644 176.913 176.300 -0.051 0.000 1.119 136 D CA -0.441 53.535 54.000 -0.040 0.000 0.922 136 D CB 0.742 41.503 40.800 -0.066 0.000 1.014 136 D HN 0.774 nan 8.370 nan 0.000 0.510 137 Y N 2.263 122.494 120.300 -0.116 0.000 2.315 137 Y HA -0.185 4.369 4.550 0.008 0.000 0.288 137 Y C 1.620 177.470 175.900 -0.084 0.000 1.154 137 Y CA 1.157 59.161 58.100 -0.159 0.000 1.229 137 Y CB -0.109 38.270 38.460 -0.135 0.000 0.980 137 Y HN 0.185 nan 8.280 nan 0.000 0.540 138 Q N 1.028 120.450 119.800 -0.630 0.000 2.170 138 Q HA -0.198 4.147 4.340 0.009 0.000 0.203 138 Q C 2.093 177.970 176.000 -0.204 0.000 0.976 138 Q CA 1.771 57.279 55.803 -0.493 0.000 0.858 138 Q CB -0.356 28.111 28.738 -0.451 0.000 0.907 138 Q HN 0.759 nan 8.270 nan 0.000 0.433 139 Q N -0.289 119.424 119.800 -0.145 0.000 2.230 139 Q HA -0.017 4.329 4.340 0.009 0.000 0.202 139 Q C 2.034 178.018 176.000 -0.027 0.000 0.963 139 Q CA 0.566 56.323 55.803 -0.076 0.000 0.866 139 Q CB 0.124 28.826 28.738 -0.059 0.000 0.931 139 Q HN 0.397 nan 8.270 nan 0.000 0.452 140 I N 0.097 120.662 120.570 -0.008 0.000 2.333 140 I HA -0.229 3.946 4.170 0.009 0.000 0.246 140 I C 1.966 178.174 176.117 0.152 0.000 1.106 140 I CA 0.819 62.178 61.300 0.099 0.000 1.411 140 I CB -0.088 37.923 38.000 0.019 0.000 1.082 140 I HN 0.193 nan 8.210 nan 0.000 0.420 141 L N 0.694 121.970 121.223 0.088 0.000 2.131 141 L HA -0.160 4.185 4.340 0.009 0.000 0.210 141 L C 2.822 179.711 176.870 0.032 0.000 1.092 141 L CA 1.048 55.948 54.840 0.100 0.000 0.759 141 L CB -0.688 41.419 42.059 0.080 0.000 0.903 141 L HN 0.235 nan 8.230 nan 0.000 0.435 142 A N -0.504 122.301 122.820 -0.025 0.000 1.972 142 A HA -0.221 4.104 4.320 0.009 0.000 0.219 142 A C 2.206 179.721 177.584 -0.116 0.000 1.169 142 A CA 1.515 53.515 52.037 -0.062 0.000 0.635 142 A CB -0.239 18.718 19.000 -0.071 0.000 0.810 142 A HN 0.508 nan 8.150 nan 0.000 0.446 143 Q N -2.440 117.252 119.800 -0.181 0.000 2.349 143 Q HA 0.203 4.548 4.340 0.009 0.000 0.209 143 Q C -0.751 174.788 176.000 -0.769 0.000 0.920 143 Q CA 0.313 55.819 55.803 -0.494 0.000 0.901 143 Q CB 0.471 28.841 28.738 -0.612 0.000 1.021 143 Q HN 0.662 nan 8.270 nan 0.000 0.519 144 F N 1.041 121.026 119.950 0.058 0.000 2.691 144 F HA 0.376 4.908 4.527 0.008 0.000 0.371 144 F C -2.412 173.437 175.800 0.081 0.000 1.159 144 F CA -2.566 55.483 58.000 0.081 0.000 1.174 144 F CB 1.274 40.342 39.000 0.113 0.000 1.419 144 F HN -0.189 nan 8.300 nan 0.000 0.514 145 P HA 0.013 nan 4.420 nan 0.000 0.267 145 P C -0.326 177.069 177.300 0.159 0.000 1.200 145 P CA 0.213 63.393 63.100 0.134 0.000 0.772 145 P CB 0.342 32.097 31.700 0.090 0.000 0.855 146 N N -0.188 118.597 118.700 0.143 0.000 2.698 146 N HA -0.194 4.551 4.740 0.009 0.000 0.258 146 N C -0.120 175.455 175.510 0.108 0.000 0.978 146 N CA 0.720 53.846 53.050 0.127 0.000 0.777 146 N CB -1.152 37.401 38.487 0.110 0.000 0.907 146 N HN 0.426 nan 8.380 nan 0.000 0.543 147 S N -1.575 114.216 115.700 0.152 0.000 2.650 147 S HA 0.278 4.753 4.470 0.009 0.000 0.240 147 S C 0.243 174.938 174.600 0.159 0.000 1.007 147 S CA -0.655 57.628 58.200 0.139 0.000 0.984 147 S CB 0.503 63.842 63.200 0.233 0.000 0.910 147 S HN 0.262 nan 8.310 nan 0.000 0.509 148 L N 1.896 123.222 121.223 0.172 0.000 2.334 148 L HA 0.549 4.894 4.340 0.009 0.000 0.277 148 L C -0.653 176.395 176.870 0.297 0.000 1.075 148 L CA -0.671 54.325 54.840 0.259 0.000 0.804 148 L CB 0.831 43.024 42.059 0.224 0.000 1.174 148 L HN 0.404 nan 8.230 nan 0.000 0.438 149 W N 5.763 127.156 121.300 0.156 0.000 2.517 149 W HA 0.551 5.216 4.660 0.008 0.000 0.301 149 W C -1.687 174.909 176.519 0.128 0.000 1.002 149 W CA -1.354 56.170 57.345 0.299 0.000 1.415 149 W CB 0.632 30.416 29.460 0.540 0.000 1.275 149 W HN 0.142 nan 8.180 nan 0.000 0.413 150 I N 4.852 125.573 120.570 0.253 0.000 2.412 150 I HA 0.614 4.789 4.170 0.009 0.000 0.296 150 I C 0.529 176.620 176.117 -0.044 0.000 0.987 150 I CA -0.771 60.454 61.300 -0.125 0.000 1.180 150 I CB 1.583 39.503 38.000 -0.133 0.000 1.340 150 I HN 0.469 nan 8.210 nan 0.000 0.455 151 A N 4.088 126.619 122.820 -0.483 0.000 2.301 151 A HA 0.874 5.199 4.320 0.009 0.000 0.312 151 A C 0.131 177.562 177.584 -0.255 0.000 1.182 151 A CA -0.247 51.572 52.037 -0.363 0.000 0.826 151 A CB 0.596 19.040 19.000 -0.926 0.000 1.134 151 A HN 0.914 nan 8.150 nan 0.000 0.501 152 G N 1.036 109.902 108.800 0.109 0.000 2.029 152 G HA2 0.451 4.416 3.960 0.009 0.000 0.293 152 G HA3 0.451 4.416 3.960 0.009 0.000 0.293 152 G C -0.352 174.825 174.900 0.461 0.000 1.362 152 G CA -0.323 44.868 45.100 0.152 0.000 1.226 152 G HN 0.692 nan 8.290 nan 0.000 0.599 153 Y N 2.124 122.553 120.300 0.216 0.000 2.503 153 Y HA 0.274 4.829 4.550 0.008 0.000 0.278 153 Y C 2.259 178.168 175.900 0.014 0.000 1.111 153 Y CA -0.139 58.035 58.100 0.123 0.000 1.270 153 Y CB 0.510 38.990 38.460 0.034 0.000 1.063 153 Y HN 0.864 nan 8.280 nan 0.000 0.548 154 G N 1.901 110.715 108.800 0.024 0.000 2.601 154 G HA2 -0.391 3.574 3.960 0.009 0.000 0.306 154 G HA3 -0.391 3.574 3.960 0.009 0.000 0.306 154 G C 0.719 175.392 174.900 -0.378 0.000 1.172 154 G CA 0.742 45.526 45.100 -0.527 0.000 0.966 154 G HN 0.249 nan 8.290 nan 0.000 0.542 155 L N 1.556 122.527 121.223 -0.421 0.000 2.395 155 L HA 0.201 4.546 4.340 0.009 0.000 0.218 155 L C 1.547 178.386 176.870 -0.053 0.000 1.130 155 L CA 1.078 55.813 54.840 -0.174 0.000 0.826 155 L CB -0.475 41.515 42.059 -0.114 0.000 0.941 155 L HN 0.780 nan 8.230 nan 0.000 0.451 156 N N 1.307 120.004 118.700 -0.005 0.000 2.725 156 N HA -0.214 4.531 4.740 0.009 0.000 0.251 156 N C 0.038 175.517 175.510 -0.053 0.000 1.031 156 N CA 0.453 53.508 53.050 0.008 0.000 0.720 156 N CB -0.359 38.168 38.487 0.066 0.000 0.930 156 N HN 0.587 nan 8.380 nan 0.000 0.543 157 D N -1.039 119.340 120.400 -0.035 0.000 2.340 157 D HA 0.223 4.868 4.640 0.009 0.000 0.220 157 D C 1.482 177.743 176.300 -0.065 0.000 1.039 157 D CA 0.734 54.710 54.000 -0.040 0.000 0.866 157 D CB 0.086 40.881 40.800 -0.008 0.000 0.913 157 D HN 0.498 nan 8.370 nan 0.000 0.523 158 G N -0.380 108.365 108.800 -0.093 0.000 2.176 158 G HA2 -0.226 3.739 3.960 0.009 0.000 0.232 158 G HA3 -0.226 3.739 3.960 0.009 0.000 0.232 158 G C 0.426 175.321 174.900 -0.008 0.000 0.986 158 G CA 0.356 45.378 45.100 -0.130 0.000 0.643 158 G HN 0.857 nan 8.290 nan 0.000 0.522 159 T N -2.084 112.493 114.554 0.038 0.000 2.930 159 T HA 0.828 5.183 4.350 0.009 0.000 0.290 159 T C 0.067 174.723 174.700 -0.073 0.000 1.052 159 T CA 0.338 62.446 62.100 0.014 0.000 1.017 159 T CB 2.175 71.044 68.868 0.002 0.000 1.137 159 T HN 1.718 nan 8.240 nan 0.000 0.511 160 A N 2.605 125.154 122.820 -0.452 0.000 2.310 160 A HA 0.506 4.831 4.320 0.009 0.000 0.300 160 A C 0.038 177.646 177.584 0.039 0.000 1.269 160 A CA -0.779 50.912 52.037 -0.578 0.000 0.909 160 A CB -0.533 17.825 19.000 -1.070 0.000 1.144 160 A HN 0.729 nan 8.150 nan 0.000 0.540 161 N N 2.943 121.849 118.700 0.342 0.000 2.621 161 N HA 0.143 4.888 4.740 0.009 0.000 0.237 161 N C 0.179 176.087 175.510 0.662 0.000 0.997 161 N CA -0.356 52.983 53.050 0.481 0.000 0.918 161 N CB 0.848 39.632 38.487 0.494 0.000 1.122 161 N HN 0.625 nan 8.380 nan 0.000 0.510 162 F N 2.148 122.322 119.950 0.373 0.000 2.225 162 F HA -0.228 4.304 4.527 0.009 0.000 0.302 162 F C 2.199 178.078 175.800 0.131 0.000 1.068 162 F CA 1.593 59.721 58.000 0.214 0.000 1.327 162 F CB 0.275 39.301 39.000 0.044 0.000 1.043 162 F HN 0.555 nan 8.300 nan 0.000 0.506 163 E N -0.874 119.416 120.200 0.150 0.000 2.171 163 E HA -0.275 4.080 4.350 0.009 0.000 0.197 163 E C 0.759 177.118 176.600 -0.401 0.000 0.997 163 E CA 1.518 57.813 56.400 -0.174 0.000 0.810 163 E CB -0.288 29.253 29.700 -0.264 0.000 0.738 163 E HN 0.593 nan 8.360 nan 0.000 0.467 164 Y N -0.715 119.621 120.300 0.060 0.000 2.708 164 Y HA 0.180 4.736 4.550 0.008 0.000 0.287 164 Y C -0.246 175.608 175.900 -0.076 0.000 1.145 164 Y CA -0.856 57.267 58.100 0.038 0.000 1.249 164 Y CB -0.076 38.486 38.460 0.169 0.000 1.152 164 Y HN -0.018 nan 8.280 nan 0.000 0.532 165 F N 3.966 123.627 119.950 -0.481 0.000 2.543 165 F HA 0.326 4.858 4.527 0.009 0.000 0.375 165 F C -2.239 173.182 175.800 -0.630 0.000 1.075 165 F CA -3.675 53.732 58.000 -0.988 0.000 1.225 165 F CB 0.559 38.696 39.000 -1.439 0.000 1.099 165 F HN -0.049 nan 8.300 nan 0.000 0.561 166 P HA 0.033 nan 4.420 nan 0.000 0.262 166 P C -1.093 175.613 177.300 -0.990 0.000 1.199 166 P CA 0.124 62.687 63.100 -0.894 0.000 0.763 166 P CB 0.296 31.565 31.700 -0.719 0.000 0.790 167 S N 4.573 119.959 115.700 -0.524 0.000 2.411 167 S HA 0.657 5.132 4.470 0.009 0.000 0.304 167 S C -0.088 174.372 174.600 -0.233 0.000 1.098 167 S CA -0.556 57.449 58.200 -0.325 0.000 1.068 167 S CB -0.315 62.773 63.200 -0.187 0.000 1.032 167 S HN 0.305 nan 8.310 nan 0.000 0.511 168 M N 2.044 121.528 119.600 -0.193 0.000 2.534 168 M HA 0.369 4.854 4.480 0.009 0.000 0.280 168 M C -1.391 174.943 176.300 0.057 0.000 1.217 168 M CA -0.725 54.511 55.300 -0.107 0.000 0.893 168 M CB 2.097 34.469 32.600 -0.379 0.000 1.730 168 M HN 0.449 nan 8.290 nan 0.000 0.483 169 D N 0.386 120.935 120.400 0.249 0.000 2.377 169 D HA 0.341 4.986 4.640 0.009 0.000 0.245 169 D C 0.973 177.423 176.300 0.250 0.000 1.196 169 D CA 0.966 55.111 54.000 0.243 0.000 0.962 169 D CB 0.804 41.745 40.800 0.235 0.000 1.127 169 D HN 0.950 nan 8.370 nan 0.000 0.471 170 G N 0.479 109.399 108.800 0.200 0.000 2.321 170 G HA2 -0.281 3.684 3.960 0.009 0.000 0.287 170 G HA3 -0.281 3.684 3.960 0.009 0.000 0.287 170 G C 0.305 175.309 174.900 0.173 0.000 1.018 170 G CA 0.027 45.238 45.100 0.185 0.000 0.855 170 G HN 0.452 nan 8.290 nan 0.000 0.507 171 I N -0.310 120.369 120.570 0.181 0.000 2.379 171 I HA 0.221 4.396 4.170 0.009 0.000 0.290 171 I C 1.549 177.793 176.117 0.213 0.000 1.063 171 I CA -0.341 61.082 61.300 0.204 0.000 1.351 171 I CB 1.127 39.269 38.000 0.237 0.000 1.410 171 I HN 0.272 nan 8.210 nan 0.000 0.505 172 R N 6.505 127.069 120.500 0.107 0.000 2.090 172 R HA 0.074 4.419 4.340 0.009 0.000 0.219 172 R C -0.300 176.071 176.300 0.118 0.000 1.100 172 R CA 0.728 56.792 56.100 -0.060 0.000 0.991 172 R CB 0.505 30.503 30.300 -0.503 0.000 0.893 172 R HN 0.495 nan 8.270 nan 0.000 0.443 173 W N -0.839 120.662 121.300 0.335 0.000 2.864 173 W HA 0.282 4.947 4.660 0.008 0.000 0.343 173 W C -1.217 175.695 176.519 0.654 0.000 1.109 173 W CA -1.602 55.973 57.345 0.383 0.000 1.192 173 W CB 0.462 29.999 29.460 0.128 0.000 1.426 173 W HN -0.001 nan 8.180 nan 0.000 0.529 174 W N 3.823 125.512 121.300 0.647 0.000 2.475 174 W HA 0.417 5.082 4.660 0.008 0.000 0.320 174 W C -0.662 176.146 176.519 0.482 0.000 1.022 174 W CA -1.483 56.209 57.345 0.578 0.000 1.240 174 W CB 1.138 30.984 29.460 0.644 0.000 1.328 174 W HN 0.364 nan 8.180 nan 0.000 0.439 175 Q N 5.374 125.458 119.800 0.473 0.000 2.423 175 Q HA 0.022 4.368 4.340 0.009 0.000 0.235 175 Q C 0.355 176.221 176.000 -0.224 0.000 1.100 175 Q CA -0.203 55.653 55.803 0.088 0.000 0.908 175 Q CB 0.314 29.196 28.738 0.240 0.000 1.312 175 Q HN 0.694 nan 8.270 nan 0.000 0.497 176 Y N 1.280 121.130 120.300 -0.751 0.000 2.511 176 Y HA 0.390 4.945 4.550 0.009 0.000 0.279 176 Y C 0.136 175.830 175.900 -0.343 0.000 1.157 176 Y CA -0.289 57.245 58.100 -0.942 0.000 1.300 176 Y CB 0.543 38.018 38.460 -1.641 0.000 1.052 176 Y HN 0.323 nan 8.280 nan 0.000 0.529 177 S N -0.551 114.752 115.700 -0.661 0.000 2.595 177 S HA 0.450 4.925 4.470 0.009 0.000 0.270 177 S C -0.167 173.780 174.600 -1.089 0.000 1.145 177 S CA -0.206 57.481 58.200 -0.855 0.000 0.825 177 S CB 0.659 63.595 63.200 -0.440 0.000 1.107 177 S HN 0.461 nan 8.310 nan 0.000 0.461 178 S N 1.604 116.664 115.700 -1.067 0.000 2.780 178 S HA 0.325 4.800 4.470 0.009 0.000 0.248 178 S C -0.269 174.066 174.600 -0.441 0.000 1.036 178 S CA -0.339 57.467 58.200 -0.656 0.000 1.061 178 S CB -0.201 62.696 63.200 -0.506 0.000 1.037 178 S HN 0.550 nan 8.310 nan 0.000 0.584 179 N N 2.646 121.068 118.700 -0.464 0.000 2.469 179 N HA 0.505 5.250 4.740 0.009 0.000 0.253 179 N C -2.474 172.760 175.510 -0.460 0.000 0.970 179 N CA -2.196 50.647 53.050 -0.346 0.000 0.940 179 N CB 1.949 40.294 38.487 -0.235 0.000 1.128 179 N HN -0.025 nan 8.380 nan 0.000 0.503 180 P HA 0.177 nan 4.420 nan 0.000 0.245 180 P C -0.809 176.378 177.300 -0.189 0.000 1.203 180 P CA 0.416 63.364 63.100 -0.254 0.000 0.792 180 P CB 0.019 31.662 31.700 -0.095 0.000 0.997 181 F N -2.936 116.911 119.950 -0.172 0.000 2.629 181 F HA 0.604 5.136 4.527 0.008 0.000 0.316 181 F C -0.683 174.978 175.800 -0.231 0.000 1.081 181 F CA -2.123 55.768 58.000 -0.182 0.000 0.954 181 F CB 0.111 39.024 39.000 -0.145 0.000 1.337 181 F HN -0.457 nan 8.300 nan 0.000 0.474 182 D N 2.075 122.503 120.400 0.048 0.000 2.412 182 D HA 0.171 4.817 4.640 0.009 0.000 0.257 182 D C -0.607 175.630 176.300 -0.104 0.000 1.217 182 D CA 0.403 54.343 54.000 -0.100 0.000 0.897 182 D CB 0.676 41.471 40.800 -0.009 0.000 1.132 182 D HN 0.487 nan 8.370 nan 0.000 0.493 183 K N 2.768 122.890 120.400 -0.464 0.000 2.292 183 K HA 0.441 4.766 4.320 0.009 0.000 0.257 183 K C -0.196 175.814 176.600 -0.983 0.000 0.940 183 K CA -0.844 55.041 56.287 -0.669 0.000 0.811 183 K CB 1.854 33.779 32.500 -0.958 0.000 1.120 183 K HN 0.282 nan 8.250 nan 0.000 0.428 184 N N 2.450 120.661 118.700 -0.814 0.000 2.262 184 N HA 0.475 5.220 4.740 0.009 0.000 0.295 184 N C -1.308 173.948 175.510 -0.423 0.000 1.161 184 N CA -0.634 51.939 53.050 -0.795 0.000 0.767 184 N CB 2.580 40.097 38.487 -1.618 0.000 1.499 184 N HN 0.447 nan 8.380 nan 0.000 0.476 185 I N 0.897 121.461 120.570 -0.011 0.000 2.545 185 I HA 0.339 4.514 4.170 0.009 0.000 0.292 185 I C -0.891 175.414 176.117 0.313 0.000 1.040 185 I CA -0.840 60.574 61.300 0.190 0.000 1.068 185 I CB 1.824 40.002 38.000 0.296 0.000 1.251 185 I HN 0.124 nan 8.210 nan 0.000 0.424 186 V N 7.941 128.046 119.914 0.318 0.000 2.530 186 V HA 0.111 4.236 4.120 0.009 0.000 0.282 186 V C 0.627 176.974 176.094 0.422 0.000 1.048 186 V CA -0.180 62.407 62.300 0.479 0.000 0.997 186 V CB 1.320 33.378 31.823 0.392 0.000 0.987 186 V HN 0.681 nan 8.190 nan 0.000 0.477 187 L N 5.283 126.781 121.223 0.458 0.000 2.515 187 L HA 0.379 4.724 4.340 0.009 0.000 0.223 187 L C 0.210 177.240 176.870 0.268 0.000 1.079 187 L CA 1.143 56.186 54.840 0.337 0.000 0.857 187 L CB 0.025 42.295 42.059 0.352 0.000 1.050 187 L HN 0.453 nan 8.230 nan 0.000 0.476 188 L N -1.296 120.091 121.223 0.272 0.000 2.388 188 L HA 0.418 4.763 4.340 0.009 0.000 0.264 188 L C -0.900 176.109 176.870 0.231 0.000 0.998 188 L CA -1.060 53.909 54.840 0.214 0.000 0.817 188 L CB 1.912 44.072 42.059 0.168 0.000 1.338 188 L HN -0.199 nan 8.230 nan 0.000 0.414 189 D N 1.086 121.603 120.400 0.194 0.000 2.382 189 D HA 0.082 4.727 4.640 0.009 0.000 0.240 189 D C -0.480 175.947 176.300 0.212 0.000 1.146 189 D CA -0.052 54.063 54.000 0.191 0.000 0.897 189 D CB 0.762 41.650 40.800 0.147 0.000 1.197 189 D HN 0.334 nan 8.370 nan 0.000 0.432 190 D N 1.401 121.947 120.400 0.244 0.000 2.423 190 D HA 0.003 4.648 4.640 0.009 0.000 0.238 190 D C 0.556 176.962 176.300 0.178 0.000 1.142 190 D CA 0.165 54.333 54.000 0.280 0.000 0.884 190 D CB 0.615 41.588 40.800 0.289 0.000 1.199 190 D HN 0.157 nan 8.370 nan 0.000 0.438 191 E N 1.116 121.408 120.200 0.153 0.000 2.390 191 E HA 0.089 4.444 4.350 0.009 0.000 0.261 191 E C 0.348 176.990 176.600 0.069 0.000 1.076 191 E CA 0.183 56.644 56.400 0.101 0.000 0.905 191 E CB 0.823 30.576 29.700 0.088 0.000 0.984 191 E HN 0.442 nan 8.360 nan 0.000 0.427 192 E N 0.321 120.556 120.200 0.058 0.000 2.676 192 E HA -0.018 4.337 4.350 0.009 0.000 0.225 192 E C -0.703 175.917 176.600 0.033 0.000 0.944 192 E CA -0.151 56.274 56.400 0.042 0.000 1.156 192 E CB 0.456 30.184 29.700 0.046 0.000 1.117 192 E HN 0.481 nan 8.360 nan 0.000 0.523 193 D N 2.504 122.927 120.400 0.038 0.000 3.941 193 D HA -0.166 4.479 4.640 0.009 0.000 0.225 193 D C -0.191 176.123 176.300 0.024 0.000 1.298 193 D CA 1.080 55.099 54.000 0.033 0.000 0.835 193 D CB 0.444 41.265 40.800 0.036 0.000 1.205 193 D HN 0.040 nan 8.370 nan 0.000 0.644 194 D N 2.023 122.436 120.400 0.022 0.000 4.040 194 D HA 0.296 4.941 4.640 0.009 0.000 0.290 194 D C -0.280 176.031 176.300 0.018 0.000 1.566 194 D CA -0.545 53.465 54.000 0.016 0.000 0.985 194 D CB 0.571 41.379 40.800 0.013 0.000 1.379 194 D HN 0.258 nan 8.370 nan 0.000 0.655 195 K N 1.042 121.452 120.400 0.016 0.000 2.621 195 K HA 0.438 4.763 4.320 0.009 0.000 0.233 195 K C -2.628 173.984 176.600 0.021 0.000 0.972 195 K CA -1.273 55.025 56.287 0.019 0.000 0.988 195 K CB 1.883 34.393 32.500 0.016 0.000 1.187 195 K HN 0.025 nan 8.250 nan 0.000 0.471 196 P HA -0.108 nan 4.420 nan 0.000 0.259 196 P C 0.478 177.796 177.300 0.031 0.000 1.163 196 P CA 0.064 63.182 63.100 0.030 0.000 0.760 196 P CB 0.622 32.348 31.700 0.044 0.000 0.762 197 K N 1.415 121.828 120.400 0.021 0.000 2.044 197 K HA -0.099 4.226 4.320 0.009 0.000 0.210 197 K C 0.380 177.000 176.600 0.034 0.000 1.049 197 K CA 1.247 57.545 56.287 0.019 0.000 0.927 197 K CB -1.069 31.435 32.500 0.007 0.000 0.713 197 K HN 0.561 nan 8.250 nan 0.000 0.443 198 T N 0.333 114.918 114.554 0.053 0.000 2.260 198 T HA -0.102 4.253 4.350 0.009 0.000 0.543 198 T C 0.081 174.834 174.700 0.088 0.000 0.855 198 T CA 0.540 62.698 62.100 0.095 0.000 2.888 198 T CB -0.857 68.064 68.868 0.088 0.000 1.762 198 T HN 0.489 nan 8.240 nan 0.000 0.477 199 A N 2.021 124.923 122.820 0.137 0.000 2.684 199 A HA 0.702 5.027 4.320 0.009 0.000 0.288 199 A C 1.283 178.920 177.584 0.088 0.000 1.337 199 A CA 0.823 52.919 52.037 0.098 0.000 0.946 199 A CB 0.006 19.050 19.000 0.073 0.000 1.093 199 A HN 1.792 nan 8.150 nan 0.000 0.543 200 G N -1.654 107.150 108.800 0.007 0.000 2.344 200 G HA2 0.440 4.405 3.960 0.009 0.000 0.282 200 G HA3 0.440 4.405 3.960 0.009 0.000 0.282 200 G C -1.086 173.473 174.900 -0.568 0.000 1.281 200 G CA 0.002 44.796 45.100 -0.510 0.000 0.877 200 G HN 0.321 nan 8.290 nan 0.000 0.494 201 T N 0.313 114.284 114.554 -0.971 0.000 2.921 201 T HA 0.495 4.850 4.350 0.009 0.000 0.297 201 T C -1.090 173.267 174.700 -0.573 0.000 1.013 201 T CA -0.225 61.575 62.100 -0.499 0.000 0.990 201 T CB 1.402 70.100 68.868 -0.284 0.000 1.023 201 T HN 0.482 nan 8.240 nan 0.000 0.447 202 W N 3.033 124.303 121.300 -0.049 0.000 2.216 202 W HA 0.425 5.090 4.660 0.008 0.000 0.326 202 W C 0.542 177.068 176.519 0.012 0.000 1.319 202 W CA -0.382 57.027 57.345 0.107 0.000 1.213 202 W CB 0.620 30.202 29.460 0.203 0.000 1.171 202 W HN 0.101 nan 8.180 nan 0.000 0.557 203 K N 3.486 123.922 120.400 0.061 0.000 2.463 203 K HA 0.230 4.556 4.320 0.009 0.000 0.255 203 K C -0.925 175.557 176.600 -0.195 0.000 0.942 203 K CA -1.002 55.115 56.287 -0.284 0.000 0.814 203 K CB 1.883 33.774 32.500 -1.015 0.000 1.122 203 K HN 0.560 nan 8.250 nan 0.000 0.425 204 Q N 2.925 122.408 119.800 -0.528 0.000 2.274 204 Q HA 0.349 4.695 4.340 0.009 0.000 0.260 204 Q C -1.094 174.705 176.000 -0.335 0.000 0.974 204 Q CA -0.422 54.831 55.803 -0.918 0.000 0.876 204 Q CB 1.391 28.930 28.738 -1.999 0.000 1.297 204 Q HN 0.768 nan 8.270 nan 0.000 0.446 205 D N 0.880 121.177 120.400 -0.171 0.000 2.665 205 D HA 0.011 4.656 4.640 0.009 0.000 0.287 205 D C 0.132 176.394 176.300 -0.063 0.000 1.266 205 D CA -0.384 53.589 54.000 -0.045 0.000 0.830 205 D CB 0.804 41.667 40.800 0.104 0.000 1.356 205 D HN 0.558 nan 8.370 nan 0.000 0.437 206 S N 0.096 115.761 115.700 -0.059 0.000 2.406 206 S HA -0.305 4.170 4.470 0.009 0.000 0.242 206 S C 1.429 175.962 174.600 -0.112 0.000 1.079 206 S CA 2.328 60.482 58.200 -0.076 0.000 1.133 206 S CB -0.438 62.721 63.200 -0.068 0.000 1.005 206 S HN 0.513 nan 8.310 nan 0.000 0.443 207 K N 0.533 120.821 120.400 -0.187 0.000 2.365 207 K HA 0.273 4.598 4.320 0.009 0.000 0.199 207 K C 1.182 177.588 176.600 -0.322 0.000 1.045 207 K CA 0.414 56.475 56.287 -0.376 0.000 0.962 207 K CB 0.002 32.048 32.500 -0.756 0.000 0.759 207 K HN 0.570 nan 8.250 nan 0.000 0.469 208 G N 0.183 108.952 108.800 -0.051 0.000 2.260 208 G HA2 -0.072 3.893 3.960 0.009 0.000 0.250 208 G HA3 -0.072 3.893 3.960 0.009 0.000 0.250 208 G C -1.992 173.162 174.900 0.423 0.000 1.340 208 G CA -1.093 44.129 45.100 0.202 0.000 1.056 208 G HN 0.145 nan 8.290 nan 0.000 0.471 209 W N 1.761 123.377 121.300 0.526 0.000 2.478 209 W HA 0.748 5.413 4.660 0.009 0.000 0.318 209 W C 0.204 177.061 176.519 0.562 0.000 1.062 209 W CA -0.435 57.204 57.345 0.490 0.000 1.210 209 W CB 1.231 30.891 29.460 0.332 0.000 1.325 209 W HN 0.733 nan 8.180 nan 0.000 0.496 210 W N 3.065 124.615 121.300 0.417 0.000 2.902 210 W HA 0.732 5.397 4.660 0.009 0.000 0.346 210 W C -2.149 174.499 176.519 0.215 0.000 1.139 210 W CA -2.120 55.304 57.345 0.132 0.000 1.139 210 W CB 0.476 29.633 29.460 -0.505 0.000 1.439 210 W HN 0.290 nan 8.180 nan 0.000 0.558 211 F N 3.080 122.929 119.950 -0.167 0.000 2.460 211 F HA 0.465 4.997 4.527 0.008 0.000 0.341 211 F C 0.107 175.651 175.800 -0.427 0.000 1.130 211 F CA -1.289 56.309 58.000 -0.669 0.000 0.962 211 F CB 1.212 39.581 39.000 -1.051 0.000 1.171 211 F HN 0.455 nan 8.300 nan 0.000 0.436 212 R N 6.851 126.685 120.500 -1.110 0.000 2.220 212 R HA 0.341 4.686 4.340 0.009 0.000 0.340 212 R C 0.078 175.887 176.300 -0.817 0.000 1.076 212 R CA -0.459 55.241 56.100 -0.667 0.000 0.920 212 R CB 0.374 30.277 30.300 -0.661 0.000 1.062 212 R HN 0.762 nan 8.270 nan 0.000 0.469 213 R N 2.443 122.679 120.500 -0.440 0.000 2.774 213 R HA -0.002 4.343 4.340 0.009 0.000 0.269 213 R C 1.064 177.217 176.300 -0.244 0.000 1.068 213 R CA -0.600 55.306 56.100 -0.322 0.000 1.180 213 R CB 0.372 30.614 30.300 -0.097 0.000 1.077 213 R HN 0.645 nan 8.270 nan 0.000 0.513 214 N N 1.862 120.460 118.700 -0.169 0.000 2.137 214 N HA -0.189 4.556 4.740 0.009 0.000 0.190 214 N C 1.045 176.504 175.510 -0.085 0.000 1.017 214 N CA 1.620 54.597 53.050 -0.121 0.000 0.859 214 N CB -0.369 38.073 38.487 -0.075 0.000 1.002 214 N HN 0.572 nan 8.380 nan 0.000 0.428 215 N N -0.165 118.495 118.700 -0.067 0.000 2.434 215 N HA 0.043 4.788 4.740 0.009 0.000 0.196 215 N C 1.106 176.598 175.510 -0.031 0.000 1.183 215 N CA 0.913 53.936 53.050 -0.044 0.000 0.849 215 N CB -0.130 38.334 38.487 -0.038 0.000 0.992 215 N HN 0.275 nan 8.380 nan 0.000 0.460 216 G N -0.631 108.149 108.800 -0.033 0.000 2.241 216 G HA2 -0.336 3.629 3.960 0.009 0.000 0.244 216 G HA3 -0.336 3.629 3.960 0.009 0.000 0.244 216 G C 0.352 175.310 174.900 0.098 0.000 0.998 216 G CA 0.522 45.635 45.100 0.021 0.000 0.621 216 G HN 0.852 nan 8.290 nan 0.000 0.519 217 S N 0.190 115.915 115.700 0.041 0.000 2.625 217 S HA 0.823 5.298 4.470 0.009 0.000 0.262 217 S C -0.098 174.588 174.600 0.143 0.000 1.223 217 S CA 0.397 58.611 58.200 0.023 0.000 0.993 217 S CB 1.118 64.252 63.200 -0.110 0.000 1.051 217 S HN 1.806 nan 8.310 nan 0.000 0.562 218 F N -3.173 116.788 119.950 0.018 0.000 2.665 218 F HA 0.704 5.236 4.527 0.008 0.000 0.308 218 F C -3.286 172.500 175.800 -0.024 0.000 1.112 218 F CA -2.336 55.665 58.000 0.002 0.000 0.972 218 F CB 0.702 39.792 39.000 0.150 0.000 1.295 218 F HN 0.409 nan 8.300 nan 0.000 0.440 219 P HA 0.292 nan 4.420 nan 0.000 0.275 219 P C -1.710 175.572 177.300 -0.031 0.000 1.227 219 P CA 0.206 63.119 63.100 -0.312 0.000 0.781 219 P CB 0.999 32.270 31.700 -0.714 0.000 0.906 220 Y N -1.340 118.885 120.300 -0.126 0.000 2.552 220 Y HA 0.421 4.976 4.550 0.009 0.000 0.337 220 Y C -0.010 175.860 175.900 -0.050 0.000 1.094 220 Y CA -1.295 56.820 58.100 0.024 0.000 1.028 220 Y CB 0.416 38.943 38.460 0.113 0.000 1.321 220 Y HN 0.274 nan 8.280 nan 0.000 0.456 221 N N 1.645 120.322 118.700 -0.039 0.000 2.714 221 N HA -0.256 4.489 4.740 0.009 0.000 0.252 221 N C -1.259 174.107 175.510 -0.241 0.000 1.014 221 N CA 1.734 54.726 53.050 -0.098 0.000 0.735 221 N CB -0.766 37.719 38.487 -0.003 0.000 0.924 221 N HN 0.945 nan 8.380 nan 0.000 0.540 222 K N -2.488 117.582 120.400 -0.550 0.000 2.685 222 K HA 0.366 4.691 4.320 0.009 0.000 0.290 222 K C -1.364 175.050 176.600 -0.311 0.000 1.018 222 K CA -0.913 55.207 56.287 -0.277 0.000 0.860 222 K CB 0.694 33.122 32.500 -0.121 0.000 1.498 222 K HN -0.046 nan 8.250 nan 0.000 0.390 223 W N 1.060 122.458 121.300 0.164 0.000 2.303 223 W HA 0.481 5.147 4.660 0.009 0.000 0.334 223 W C -0.225 176.555 176.519 0.435 0.000 1.197 223 W CA 0.431 58.015 57.345 0.399 0.000 1.262 223 W CB 1.405 31.106 29.460 0.402 0.000 1.153 223 W HN 0.717 nan 8.180 nan 0.000 0.596 224 E N 1.778 122.445 120.200 0.777 0.000 2.481 224 E HA 0.111 4.466 4.350 0.009 0.000 0.301 224 E C -1.307 175.286 176.600 -0.012 0.000 0.948 224 E CA -0.809 55.767 56.400 0.293 0.000 0.804 224 E CB 0.896 30.684 29.700 0.146 0.000 1.265 224 E HN 0.433 nan 8.360 nan 0.000 0.406 225 K N 4.765 124.743 120.400 -0.704 0.000 2.312 225 K HA 0.450 4.775 4.320 0.009 0.000 0.287 225 K C -0.279 176.108 176.600 -0.355 0.000 1.062 225 K CA -0.212 55.568 56.287 -0.846 0.000 0.934 225 K CB 0.710 32.388 32.500 -1.370 0.000 1.027 225 K HN 0.331 nan 8.250 nan 0.000 0.478 226 I N 2.031 122.524 120.570 -0.127 0.000 2.468 226 I HA 0.237 4.412 4.170 0.009 0.000 0.285 226 I C 0.599 176.739 176.117 0.038 0.000 1.039 226 I CA -0.671 60.536 61.300 -0.155 0.000 1.074 226 I CB 1.912 39.660 38.000 -0.419 0.000 1.228 226 I HN 1.013 nan 8.210 nan 0.000 0.436 227 G N 4.112 112.906 108.800 -0.010 0.000 2.198 227 G HA2 -0.145 3.820 3.960 0.009 0.000 0.260 227 G HA3 -0.145 3.820 3.960 0.009 0.000 0.260 227 G C 0.981 175.892 174.900 0.018 0.000 1.025 227 G CA 0.523 45.649 45.100 0.045 0.000 0.769 227 G HN 1.572 nan 8.290 nan 0.000 0.507 228 G N -3.294 105.478 108.800 -0.047 0.000 2.176 228 G HA2 -0.002 3.963 3.960 0.009 0.000 0.253 228 G HA3 -0.002 3.963 3.960 0.009 0.000 0.253 228 G C 0.343 175.194 174.900 -0.080 0.000 0.979 228 G CA 0.606 45.668 45.100 -0.063 0.000 0.641 228 G HN 1.679 nan 8.290 nan 0.000 0.530 229 V N -0.195 119.671 119.914 -0.080 0.000 2.581 229 V HA 0.730 4.855 4.120 0.009 0.000 0.303 229 V C 0.009 175.963 176.094 -0.234 0.000 1.041 229 V CA -1.004 61.216 62.300 -0.134 0.000 0.907 229 V CB 1.551 33.263 31.823 -0.185 0.000 0.994 229 V HN 0.277 nan 8.190 nan 0.000 0.442 230 W N 3.030 124.232 121.300 -0.162 0.000 2.376 230 W HA 0.671 5.336 4.660 0.008 0.000 0.322 230 W C -0.700 175.742 176.519 -0.129 0.000 1.160 230 W CA 0.064 57.424 57.345 0.024 0.000 1.218 230 W CB 0.917 30.427 29.460 0.083 0.000 1.205 230 W HN 0.458 nan 8.180 nan 0.000 0.559 231 Y N 1.230 121.852 120.300 0.536 0.000 2.588 231 Y HA 0.362 4.917 4.550 0.008 0.000 0.343 231 Y C -1.210 174.724 175.900 0.057 0.000 1.065 231 Y CA -1.690 56.516 58.100 0.176 0.000 1.038 231 Y CB 1.510 39.902 38.460 -0.113 0.000 1.297 231 Y HN 0.279 nan 8.280 nan 0.000 0.467 232 Y N 2.100 122.208 120.300 -0.319 0.000 2.328 232 Y HA 0.638 5.193 4.550 0.008 0.000 0.336 232 Y C -1.779 173.873 175.900 -0.412 0.000 0.960 232 Y CA -1.667 56.101 58.100 -0.553 0.000 1.134 232 Y CB 0.667 38.481 38.460 -1.076 0.000 1.166 232 Y HN 0.457 nan 8.280 nan 0.000 0.464 233 F N 4.649 124.217 119.950 -0.636 0.000 2.421 233 F HA 0.288 4.820 4.527 0.008 0.000 0.337 233 F C 0.328 175.964 175.800 -0.273 0.000 1.105 233 F CA -0.977 56.880 58.000 -0.238 0.000 1.049 233 F CB 0.804 39.765 39.000 -0.065 0.000 1.139 233 F HN 0.567 nan 8.300 nan 0.000 0.479 234 D N -0.265 120.254 120.400 0.198 0.000 2.380 234 D HA 0.067 4.712 4.640 0.009 0.000 0.254 234 D C 1.239 177.706 176.300 0.278 0.000 1.288 234 D CA -0.102 54.040 54.000 0.238 0.000 1.008 234 D CB 0.094 41.044 40.800 0.250 0.000 1.099 234 D HN 0.420 nan 8.370 nan 0.000 0.537 235 S N -1.197 114.660 115.700 0.263 0.000 2.465 235 S HA -0.195 4.280 4.470 0.009 0.000 0.241 235 S C 1.185 175.941 174.600 0.260 0.000 1.000 235 S CA 0.761 59.136 58.200 0.291 0.000 0.964 235 S CB -0.492 62.831 63.200 0.205 0.000 0.763 235 S HN 0.522 nan 8.310 nan 0.000 0.512 236 K N 0.356 120.910 120.400 0.258 0.000 2.358 236 K HA 0.339 4.665 4.320 0.009 0.000 0.197 236 K C 1.162 177.861 176.600 0.166 0.000 1.025 236 K CA 0.355 56.767 56.287 0.209 0.000 1.104 236 K CB 0.329 32.987 32.500 0.262 0.000 0.855 236 K HN 0.483 nan 8.250 nan 0.000 0.531 237 G N 0.963 109.953 108.800 0.317 0.000 2.157 237 G HA2 -0.261 3.704 3.960 0.009 0.000 0.239 237 G HA3 -0.261 3.704 3.960 0.009 0.000 0.239 237 G C -0.507 174.536 174.900 0.238 0.000 0.982 237 G CA -0.335 44.942 45.100 0.294 0.000 0.650 237 G HN 0.223 nan 8.290 nan 0.000 0.527 238 Y N 0.899 121.432 120.300 0.387 0.000 2.320 238 Y HA 0.494 5.050 4.550 0.009 0.000 0.334 238 Y C 1.659 177.738 175.900 0.298 0.000 1.055 238 Y CA -0.608 57.730 58.100 0.397 0.000 1.143 238 Y CB 0.787 39.389 38.460 0.237 0.000 1.193 238 Y HN 0.585 nan 8.280 nan 0.000 0.477 239 C N 3.582 123.061 119.300 0.298 0.000 2.652 239 C HA 0.541 5.006 4.460 0.009 0.000 0.412 239 C C 0.341 175.358 174.990 0.044 0.000 1.294 239 C CA -1.377 57.538 59.018 -0.172 0.000 2.127 239 C CB -0.961 26.510 27.740 -0.448 0.000 2.691 239 C HN 0.748 nan 8.230 nan 0.000 0.615 240 L N 3.564 124.779 121.223 -0.013 0.000 2.417 240 L HA 0.529 4.874 4.340 0.009 0.000 0.268 240 L C 0.979 177.833 176.870 -0.027 0.000 1.158 240 L CA 0.360 55.209 54.840 0.015 0.000 0.819 240 L CB 0.853 42.911 42.059 -0.003 0.000 1.112 240 L HN 1.005 nan 8.230 nan 0.000 0.458 241 T N -2.507 112.028 114.554 -0.032 0.000 2.912 241 T HA 0.360 4.716 4.350 0.009 0.000 0.299 241 T C -0.094 174.529 174.700 -0.128 0.000 1.052 241 T CA -0.818 61.242 62.100 -0.066 0.000 0.996 241 T CB 1.600 70.477 68.868 0.015 0.000 1.070 241 T HN 0.510 nan 8.240 nan 0.000 0.465 242 S N 0.890 116.454 115.700 -0.227 0.000 3.356 242 S HA -0.146 4.329 4.470 0.009 0.000 0.376 242 S C -0.117 174.328 174.600 -0.258 0.000 0.924 242 S CA 1.118 59.182 58.200 -0.227 0.000 1.316 242 S CB -1.448 61.749 63.200 -0.006 0.000 0.922 242 S HN 0.984 nan 8.310 nan 0.000 0.553 243 E N -0.605 119.232 120.200 -0.605 0.000 2.363 243 E HA 0.384 4.739 4.350 0.009 0.000 0.281 243 E C -1.079 175.363 176.600 -0.262 0.000 0.953 243 E CA -0.841 55.410 56.400 -0.249 0.000 0.778 243 E CB 1.073 30.722 29.700 -0.086 0.000 1.220 243 E HN 0.365 nan 8.360 nan 0.000 0.431 244 W N 3.322 124.717 121.300 0.159 0.000 2.251 244 W HA 0.484 5.149 4.660 0.009 0.000 0.329 244 W C -0.371 176.314 176.519 0.276 0.000 1.234 244 W CA -0.359 57.177 57.345 0.319 0.000 1.228 244 W CB 0.865 30.518 29.460 0.322 0.000 1.135 244 W HN 0.318 nan 8.180 nan 0.000 0.576 245 L N 3.957 125.550 121.223 0.617 0.000 2.516 245 L HA 0.361 4.706 4.340 0.009 0.000 0.267 245 L C -0.729 176.219 176.870 0.130 0.000 0.957 245 L CA -1.023 53.955 54.840 0.231 0.000 0.860 245 L CB 1.239 43.265 42.059 -0.055 0.000 1.265 245 L HN 0.439 nan 8.230 nan 0.000 0.403 246 K N 2.132 122.290 120.400 -0.403 0.000 2.211 246 K HA 0.695 5.020 4.320 0.009 0.000 0.275 246 K C -1.339 175.064 176.600 -0.327 0.000 1.024 246 K CA -0.448 55.355 56.287 -0.806 0.000 0.887 246 K CB 1.640 33.008 32.500 -1.885 0.000 1.084 246 K HN 0.538 nan 8.250 nan 0.000 0.463 247 D N 2.809 123.174 120.400 -0.058 0.000 2.686 247 D HA 0.157 4.802 4.640 0.009 0.000 0.249 247 D C -0.891 175.450 176.300 0.068 0.000 1.260 247 D CA -0.248 53.759 54.000 0.012 0.000 0.910 247 D CB 0.855 41.699 40.800 0.072 0.000 1.323 247 D HN 0.781 nan 8.370 nan 0.000 0.561 248 N N 3.950 122.645 118.700 -0.009 0.000 2.756 248 N HA -0.223 4.522 4.740 0.009 0.000 0.248 248 N C -0.713 174.780 175.510 -0.028 0.000 1.062 248 N CA 1.365 54.412 53.050 -0.005 0.000 0.696 248 N CB -0.547 37.953 38.487 0.023 0.000 0.946 248 N HN 0.545 nan 8.380 nan 0.000 0.548 249 E N -2.868 117.280 120.200 -0.086 0.000 3.070 249 E HA -0.239 4.116 4.350 0.009 0.000 0.285 249 E C -0.705 175.821 176.600 -0.123 0.000 0.972 249 E CA 1.312 57.650 56.400 -0.105 0.000 0.915 249 E CB -1.559 28.111 29.700 -0.050 0.000 1.466 249 E HN 0.805 nan 8.360 nan 0.000 0.432 250 K N -0.687 119.619 120.400 -0.157 0.000 2.469 250 K HA 0.495 4.820 4.320 0.009 0.000 0.254 250 K C -0.633 175.782 176.600 -0.308 0.000 0.939 250 K CA -0.654 55.515 56.287 -0.197 0.000 0.812 250 K CB 1.237 33.612 32.500 -0.209 0.000 1.301 250 K HN -0.133 nan 8.250 nan 0.000 0.433 251 W N 1.899 123.074 121.300 -0.208 0.000 2.390 251 W HA 0.370 5.035 4.660 0.008 0.000 0.312 251 W C -0.511 175.934 176.519 -0.125 0.000 1.123 251 W CA -0.132 57.193 57.345 -0.033 0.000 1.202 251 W CB 0.689 30.126 29.460 -0.038 0.000 1.251 251 W HN 0.428 nan 8.180 nan 0.000 0.511 252 Y N 1.548 122.158 120.300 0.517 0.000 2.562 252 Y HA 0.464 5.019 4.550 0.008 0.000 0.343 252 Y C -0.998 175.148 175.900 0.411 0.000 1.025 252 Y CA -1.765 56.577 58.100 0.404 0.000 1.082 252 Y CB 1.499 40.201 38.460 0.403 0.000 1.264 252 Y HN 0.281 nan 8.280 nan 0.000 0.478 253 Y N 1.762 122.165 120.300 0.172 0.000 2.346 253 Y HA 0.617 5.172 4.550 0.008 0.000 0.332 253 Y C -1.889 173.973 175.900 -0.063 0.000 0.985 253 Y CA -1.301 56.677 58.100 -0.202 0.000 1.112 253 Y CB 0.931 38.964 38.460 -0.712 0.000 1.170 253 Y HN 0.517 nan 8.280 nan 0.000 0.447 254 L N 6.803 127.649 121.223 -0.628 0.000 2.257 254 L HA 0.401 4.746 4.340 0.009 0.000 0.290 254 L C 0.148 176.624 176.870 -0.657 0.000 1.044 254 L CA -0.255 54.338 54.840 -0.412 0.000 0.810 254 L CB 0.873 42.779 42.059 -0.254 0.000 1.193 254 L HN 0.578 nan 8.230 nan 0.000 0.425 255 K N 1.217 121.438 120.400 -0.298 0.000 2.143 255 K HA 0.028 4.354 4.320 0.009 0.000 0.239 255 K C 0.794 177.326 176.600 -0.114 0.000 1.048 255 K CA -0.088 56.122 56.287 -0.127 0.000 0.867 255 K CB 0.429 32.937 32.500 0.013 0.000 1.088 255 K HN 0.670 nan 8.250 nan 0.000 0.510 256 D N 0.259 120.643 120.400 -0.028 0.000 2.271 256 D HA -0.210 4.435 4.640 0.009 0.000 0.207 256 D C 0.755 177.040 176.300 -0.024 0.000 0.983 256 D CA 1.299 55.290 54.000 -0.015 0.000 0.878 256 D CB -0.404 40.406 40.800 0.016 0.000 0.920 256 D HN 0.548 nan 8.370 nan 0.000 0.479 257 N N -0.926 117.744 118.700 -0.049 0.000 2.251 257 N HA 0.163 4.908 4.740 0.009 0.000 0.217 257 N C 1.525 176.995 175.510 -0.068 0.000 1.124 257 N CA 0.309 53.305 53.050 -0.090 0.000 0.843 257 N CB 0.228 38.649 38.487 -0.111 0.000 1.024 257 N HN 0.306 nan 8.380 nan 0.000 0.501 258 G N -0.560 108.218 108.800 -0.037 0.000 2.284 258 G HA2 -0.310 3.655 3.960 0.009 0.000 0.261 258 G HA3 -0.310 3.655 3.960 0.009 0.000 0.261 258 G C 0.380 175.257 174.900 -0.039 0.000 0.997 258 G CA 0.318 45.442 45.100 0.041 0.000 0.621 258 G HN 0.894 nan 8.290 nan 0.000 0.534 259 A N 0.962 123.675 122.820 -0.179 0.000 2.520 259 A HA 0.573 4.898 4.320 0.009 0.000 0.245 259 A C 0.796 178.292 177.584 -0.147 0.000 1.072 259 A CA 0.878 52.698 52.037 -0.362 0.000 0.761 259 A CB 0.142 18.997 19.000 -0.242 0.000 1.004 259 A HN 1.256 nan 8.150 nan 0.000 0.499 260 M N 3.456 123.020 119.600 -0.060 0.000 2.252 260 M HA 0.346 4.831 4.480 0.009 0.000 0.348 260 M C 0.518 176.863 176.300 0.075 0.000 1.334 260 M CA 0.024 55.403 55.300 0.132 0.000 1.071 260 M CB 0.291 33.073 32.600 0.304 0.000 1.763 260 M HN 0.815 nan 8.290 nan 0.000 0.452 261 A N 4.226 127.106 122.820 0.100 0.000 2.388 261 A HA 0.489 4.814 4.320 0.009 0.000 0.257 261 A C -0.128 177.465 177.584 0.014 0.000 1.095 261 A CA -0.182 51.899 52.037 0.074 0.000 0.791 261 A CB 0.599 19.678 19.000 0.132 0.000 1.029 261 A HN 0.834 nan 8.150 nan 0.000 0.489 262 T N 0.832 115.366 114.554 -0.033 0.000 2.952 262 T HA 0.631 4.986 4.350 0.009 0.000 0.305 262 T C 0.211 174.806 174.700 -0.175 0.000 1.064 262 T CA 1.140 63.169 62.100 -0.119 0.000 1.008 262 T CB 0.624 69.455 68.868 -0.063 0.000 1.078 262 T HN 2.648 nan 8.240 nan 0.000 0.459 263 G N 3.229 111.773 108.800 -0.426 0.000 2.584 263 G HA2 -0.191 3.774 3.960 0.009 0.000 0.229 263 G HA3 -0.191 3.774 3.960 0.009 0.000 0.229 263 G C -0.779 173.874 174.900 -0.411 0.000 1.320 263 G CA -0.193 44.620 45.100 -0.479 0.000 0.891 263 G HN 0.838 nan 8.290 nan 0.000 0.573 264 W N -0.719 120.576 121.300 -0.009 0.000 2.190 264 W HA 0.523 5.188 4.660 0.008 0.000 0.330 264 W C 0.580 177.181 176.519 0.136 0.000 1.299 264 W CA 0.605 57.976 57.345 0.043 0.000 1.215 264 W CB 1.280 30.541 29.460 -0.331 0.000 1.147 264 W HN 0.671 nan 8.180 nan 0.000 0.563 265 V N 5.818 126.009 119.914 0.461 0.000 2.777 265 V HA 0.429 4.554 4.120 0.009 0.000 0.306 265 V C -1.623 174.512 176.094 0.068 0.000 1.112 265 V CA -1.198 61.238 62.300 0.226 0.000 0.917 265 V CB 1.698 33.546 31.823 0.042 0.000 1.018 265 V HN 0.335 nan 8.190 nan 0.000 0.426 266 L N 7.662 128.727 121.223 -0.263 0.000 2.260 266 L HA 0.624 4.969 4.340 0.009 0.000 0.289 266 L C -0.565 176.070 176.870 -0.390 0.000 1.057 266 L CA 0.340 54.781 54.840 -0.666 0.000 0.811 266 L CB 1.328 42.751 42.059 -1.059 0.000 1.184 266 L HN 0.514 nan 8.230 nan 0.000 0.429 267 V N 7.325 127.065 119.914 -0.290 0.000 2.311 267 V HA 0.707 4.832 4.120 0.009 0.000 0.275 267 V C 0.980 177.019 176.094 -0.090 0.000 1.022 267 V CA 0.390 62.533 62.300 -0.262 0.000 0.830 267 V CB 0.008 31.640 31.823 -0.319 0.000 1.012 267 V HN 1.111 nan 8.190 nan 0.000 0.452 268 G N 5.468 114.216 108.800 -0.087 0.000 2.557 268 G HA2 -0.303 3.662 3.960 0.009 0.000 0.292 268 G HA3 -0.303 3.662 3.960 0.009 0.000 0.292 268 G C 0.787 175.621 174.900 -0.110 0.000 1.162 268 G CA 0.698 45.772 45.100 -0.043 0.000 0.964 268 G HN 1.579 nan 8.290 nan 0.000 0.541 269 S N 0.532 116.179 115.700 -0.088 0.000 2.754 269 S HA 0.560 5.035 4.470 0.009 0.000 0.247 269 S C 0.095 174.604 174.600 -0.152 0.000 1.031 269 S CA 0.652 58.775 58.200 -0.129 0.000 1.014 269 S CB 0.602 63.771 63.200 -0.052 0.000 0.918 269 S HN 0.712 nan 8.310 nan 0.000 0.519 270 E N 0.596 120.699 120.200 -0.161 0.000 2.199 270 E HA 0.384 4.740 4.350 0.009 0.000 0.269 270 E C -1.608 174.802 176.600 -0.316 0.000 0.899 270 E CA -0.740 55.571 56.400 -0.148 0.000 0.772 270 E CB 1.131 30.819 29.700 -0.020 0.000 1.155 270 E HN 0.466 nan 8.360 nan 0.000 0.408 271 W N 2.096 123.278 121.300 -0.196 0.000 2.390 271 W HA 0.351 5.016 4.660 0.009 0.000 0.312 271 W C -0.561 175.772 176.519 -0.310 0.000 1.123 271 W CA -0.272 56.972 57.345 -0.168 0.000 1.202 271 W CB 0.643 29.899 29.460 -0.341 0.000 1.251 271 W HN 0.472 nan 8.180 nan 0.000 0.511 272 Y N 1.707 122.266 120.300 0.432 0.000 2.536 272 Y HA 0.388 4.943 4.550 0.008 0.000 0.347 272 Y C -0.975 174.978 175.900 0.088 0.000 1.000 272 Y CA -1.507 56.755 58.100 0.270 0.000 1.051 272 Y CB 1.823 40.437 38.460 0.256 0.000 1.259 272 Y HN 0.272 nan 8.280 nan 0.000 0.468 273 Y N 3.762 123.928 120.300 -0.223 0.000 2.331 273 Y HA 0.586 5.141 4.550 0.008 0.000 0.334 273 Y C -1.372 174.334 175.900 -0.323 0.000 0.960 273 Y CA -1.406 56.272 58.100 -0.703 0.000 1.130 273 Y CB 0.918 38.522 38.460 -1.427 0.000 1.164 273 Y HN 0.446 nan 8.280 nan 0.000 0.458 274 M N 4.905 124.053 119.600 -0.754 0.000 2.404 274 M HA 0.266 4.751 4.480 0.009 0.000 0.338 274 M C -0.432 175.415 176.300 -0.755 0.000 1.150 274 M CA -0.957 54.032 55.300 -0.518 0.000 1.016 274 M CB 1.042 33.482 32.600 -0.267 0.000 1.672 274 M HN 0.740 nan 8.290 nan 0.000 0.448 275 D N 0.813 120.943 120.400 -0.450 0.000 2.414 275 D HA 0.082 4.727 4.640 0.009 0.000 0.251 275 D C 0.208 176.354 176.300 -0.256 0.000 1.252 275 D CA -0.282 53.515 54.000 -0.339 0.000 0.999 275 D CB 0.590 41.289 40.800 -0.168 0.000 1.093 275 D HN 0.459 nan 8.370 nan 0.000 0.515 276 D N -1.229 119.078 120.400 -0.156 0.000 2.351 276 D HA -0.126 4.519 4.640 0.009 0.000 0.216 276 D C 1.152 177.385 176.300 -0.112 0.000 0.968 276 D CA 0.788 54.727 54.000 -0.101 0.000 0.899 276 D CB -0.099 40.678 40.800 -0.038 0.000 0.907 276 D HN 0.327 nan 8.370 nan 0.000 0.514 277 S N -1.173 114.440 115.700 -0.145 0.000 2.556 277 S HA 0.287 4.762 4.470 0.009 0.000 0.216 277 S C 1.523 176.018 174.600 -0.174 0.000 0.970 277 S CA 0.786 58.872 58.200 -0.189 0.000 0.912 277 S CB 0.043 63.142 63.200 -0.167 0.000 0.790 277 S HN 0.356 nan 8.310 nan 0.000 0.504 278 G N 0.658 109.374 108.800 -0.139 0.000 2.199 278 G HA2 -0.204 3.761 3.960 0.009 0.000 0.254 278 G HA3 -0.204 3.761 3.960 0.009 0.000 0.254 278 G C 0.239 175.031 174.900 -0.180 0.000 0.982 278 G CA 0.052 45.131 45.100 -0.036 0.000 0.632 278 G HN 1.148 nan 8.290 nan 0.000 0.529 279 A N 0.785 123.383 122.820 -0.370 0.000 2.409 279 A HA 0.709 5.034 4.320 0.009 0.000 0.262 279 A C 0.690 178.096 177.584 -0.295 0.000 1.113 279 A CA 0.583 52.266 52.037 -0.590 0.000 0.790 279 A CB 0.339 19.070 19.000 -0.449 0.000 1.046 279 A HN 1.168 nan 8.150 nan 0.000 0.496 280 M N 3.335 122.822 119.600 -0.188 0.000 2.250 280 M HA 0.227 4.712 4.480 0.009 0.000 0.337 280 M C -0.921 175.352 176.300 -0.044 0.000 1.161 280 M CA 0.470 55.751 55.300 -0.032 0.000 1.088 280 M CB 0.245 32.908 32.600 0.105 0.000 1.639 280 M HN 0.398 nan 8.290 nan 0.000 0.447 281 V N 4.844 124.750 119.914 -0.012 0.000 2.370 281 V HA 0.382 4.507 4.120 0.009 0.000 0.283 281 V C 0.328 176.433 176.094 0.018 0.000 1.023 281 V CA -0.666 61.646 62.300 0.020 0.000 0.857 281 V CB 1.338 33.226 31.823 0.109 0.000 0.985 281 V HN 0.999 nan 8.190 nan 0.000 0.443 282 T N 1.725 116.266 114.554 -0.022 0.000 2.912 282 T HA 0.848 5.203 4.350 0.009 0.000 0.280 282 T C 0.505 175.113 174.700 -0.152 0.000 0.989 282 T CA 0.257 62.296 62.100 -0.101 0.000 0.995 282 T CB 1.637 70.440 68.868 -0.108 0.000 1.077 282 T HN 1.796 nan 8.240 nan 0.000 0.531 283 G N 0.091 108.633 108.800 -0.430 0.000 2.568 283 G HA2 -0.163 3.802 3.960 0.009 0.000 0.222 283 G HA3 -0.163 3.802 3.960 0.009 0.000 0.222 283 G C -0.935 173.795 174.900 -0.284 0.000 1.321 283 G CA -0.527 44.261 45.100 -0.520 0.000 0.893 283 G HN 0.944 nan 8.290 nan 0.000 0.569 284 W N -0.130 121.273 121.300 0.172 0.000 2.311 284 W HA 0.531 5.196 4.660 0.008 0.000 0.310 284 W C 0.227 177.017 176.519 0.451 0.000 1.274 284 W CA -0.509 57.057 57.345 0.369 0.000 1.215 284 W CB 1.438 31.011 29.460 0.188 0.000 1.227 284 W HN 0.356 nan 8.180 nan 0.000 0.523 285 V N 4.201 124.615 119.914 0.833 0.000 2.623 285 V HA 0.256 4.381 4.120 0.009 0.000 0.304 285 V C -0.300 176.052 176.094 0.430 0.000 1.054 285 V CA -1.645 60.935 62.300 0.467 0.000 0.882 285 V CB 1.577 33.489 31.823 0.148 0.000 1.002 285 V HN 0.395 nan 8.190 nan 0.000 0.424 286 K N 3.354 123.591 120.400 -0.273 0.000 2.183 286 K HA 0.436 4.761 4.320 0.009 0.000 0.274 286 K C -1.571 174.917 176.600 -0.187 0.000 1.009 286 K CA -0.629 55.218 56.287 -0.733 0.000 0.888 286 K CB 0.934 32.350 32.500 -1.807 0.000 1.078 286 K HN 0.638 nan 8.250 nan 0.000 0.459 287 Y N 6.310 126.377 120.300 -0.389 0.000 2.587 287 Y HA 0.209 4.764 4.550 0.008 0.000 0.328 287 Y C 0.081 175.586 175.900 -0.659 0.000 0.980 287 Y CA -0.867 56.848 58.100 -0.641 0.000 1.272 287 Y CB -0.406 37.174 38.460 -1.468 0.000 1.094 287 Y HN 0.920 nan 8.280 nan 0.000 0.503 288 K N 1.540 121.608 120.400 -0.554 0.000 2.409 288 K HA -0.348 3.977 4.320 0.009 0.000 0.157 288 K C 0.663 176.879 176.600 -0.640 0.000 0.912 288 K CA 1.806 57.357 56.287 -1.227 0.000 0.367 288 K CB -0.961 30.680 32.500 -1.432 0.000 0.739 288 K HN 0.508 nan 8.250 nan 0.000 0.746 289 N N 1.713 120.179 118.700 -0.390 0.000 2.373 289 N HA 0.034 4.779 4.740 0.009 0.000 0.181 289 N C -0.276 175.311 175.510 0.129 0.000 1.082 289 N CA 0.459 53.511 53.050 0.004 0.000 0.885 289 N CB -0.135 38.386 38.487 0.056 0.000 0.977 289 N HN 0.261 nan 8.380 nan 0.000 0.462 290 N N -0.058 118.604 118.700 -0.064 0.000 2.443 290 N HA 0.172 4.917 4.740 0.009 0.000 0.295 290 N C -0.703 174.830 175.510 0.038 0.000 1.076 290 N CA -0.235 52.865 53.050 0.082 0.000 0.919 290 N CB 1.028 39.467 38.487 -0.081 0.000 1.176 290 N HN 0.026 nan 8.380 nan 0.000 0.487 291 W N 1.063 122.490 121.300 0.213 0.000 2.496 291 W HA 0.409 5.074 4.660 0.009 0.000 0.327 291 W C -0.591 176.097 176.519 0.282 0.000 1.086 291 W CA -0.445 57.071 57.345 0.285 0.000 1.222 291 W CB 0.879 30.442 29.460 0.173 0.000 1.304 291 W HN 0.363 nan 8.180 nan 0.000 0.547 292 Y N 2.223 123.133 120.300 1.016 0.000 2.406 292 Y HA 0.271 4.826 4.550 0.008 0.000 0.340 292 Y C -1.085 175.230 175.900 0.690 0.000 0.975 292 Y CA -1.419 57.174 58.100 0.822 0.000 1.056 292 Y CB 1.359 40.185 38.460 0.611 0.000 1.210 292 Y HN 0.260 nan 8.280 nan 0.000 0.448 293 Y N 4.686 125.170 120.300 0.306 0.000 2.356 293 Y HA 0.688 5.243 4.550 0.008 0.000 0.334 293 Y C -1.090 174.802 175.900 -0.013 0.000 0.958 293 Y CA -1.205 56.697 58.100 -0.331 0.000 1.196 293 Y CB 0.728 38.512 38.460 -1.127 0.000 1.137 293 Y HN 0.616 nan 8.280 nan 0.000 0.485 294 M N 5.477 124.829 119.600 -0.414 0.000 2.456 294 M HA 0.592 5.077 4.480 0.009 0.000 0.324 294 M C -0.515 175.599 176.300 -0.309 0.000 1.124 294 M CA -0.652 54.543 55.300 -0.174 0.000 0.959 294 M CB 2.388 35.031 32.600 0.071 0.000 1.692 294 M HN 0.665 nan 8.290 nan 0.000 0.444 295 T N -1.582 112.888 114.554 -0.141 0.000 2.883 295 T HA 0.670 5.025 4.350 0.009 0.000 0.296 295 T C -0.531 174.067 174.700 -0.170 0.000 1.117 295 T CA -0.907 61.100 62.100 -0.155 0.000 1.006 295 T CB 1.416 70.221 68.868 -0.104 0.000 1.191 295 T HN 0.780 nan 8.240 nan 0.000 0.508 296 N N -0.881 117.687 118.700 -0.220 0.000 2.475 296 N HA 0.103 4.848 4.740 0.009 0.000 0.272 296 N C -0.254 175.111 175.510 -0.242 0.000 1.482 296 N CA -0.658 52.149 53.050 -0.404 0.000 0.863 296 N CB 0.414 38.512 38.487 -0.648 0.000 1.400 296 N HN 0.788 nan 8.380 nan 0.000 0.489 297 E N 2.337 122.460 120.200 -0.128 0.000 2.585 297 E HA -0.101 4.254 4.350 0.009 0.000 0.252 297 E C -0.067 176.504 176.600 -0.048 0.000 0.981 297 E CA 0.297 56.666 56.400 -0.052 0.000 0.943 297 E CB 0.235 29.916 29.700 -0.031 0.000 0.923 297 E HN 0.217 nan 8.360 nan 0.000 0.486 298 R N 3.205 123.715 120.500 0.016 0.000 3.741 298 R HA -0.240 4.105 4.340 0.009 0.000 0.292 298 R C 1.076 177.391 176.300 0.025 0.000 1.176 298 R CA 1.096 57.219 56.100 0.040 0.000 0.794 298 R CB -2.629 27.681 30.300 0.015 0.000 1.213 298 R HN 0.994 nan 8.270 nan 0.000 0.494 299 G N -0.667 108.118 108.800 -0.025 0.000 2.179 299 G HA2 -0.324 3.641 3.960 0.009 0.000 0.260 299 G HA3 -0.324 3.641 3.960 0.009 0.000 0.260 299 G C -0.024 174.601 174.900 -0.458 0.000 0.977 299 G CA 0.268 45.213 45.100 -0.257 0.000 0.641 299 G HN 0.385 nan 8.290 nan 0.000 0.533 300 N N 1.633 120.148 118.700 -0.307 0.000 2.439 300 N HA 0.355 5.100 4.740 0.009 0.000 0.243 300 N C 0.658 175.958 175.510 -0.350 0.000 1.088 300 N CA 0.171 53.064 53.050 -0.263 0.000 0.940 300 N CB 0.490 38.899 38.487 -0.130 0.000 1.180 300 N HN 0.201 nan 8.380 nan 0.000 0.505 301 M N 1.987 121.295 119.600 -0.487 0.000 2.184 301 M HA 0.255 4.740 4.480 0.009 0.000 0.351 301 M C -0.031 176.232 176.300 -0.062 0.000 1.395 301 M CA -0.468 54.536 55.300 -0.494 0.000 1.117 301 M CB 0.013 32.045 32.600 -0.946 0.000 1.708 301 M HN -0.021 nan 8.290 nan 0.000 0.468 302 V N 2.153 122.115 119.914 0.080 0.000 2.709 302 V HA 0.569 4.694 4.120 0.009 0.000 0.308 302 V C -0.297 175.905 176.094 0.181 0.000 1.062 302 V CA -0.679 61.709 62.300 0.147 0.000 0.901 302 V CB 2.238 34.108 31.823 0.079 0.000 1.003 302 V HN 0.901 nan 8.190 nan 0.000 0.425 303 S N 4.076 119.839 115.700 0.105 0.000 2.774 303 S HA 0.440 4.915 4.470 0.009 0.000 0.297 303 S C -0.676 174.057 174.600 0.221 0.000 1.143 303 S CA -0.730 57.500 58.200 0.049 0.000 1.090 303 S CB 0.261 63.281 63.200 -0.300 0.000 1.019 303 S HN 0.746 nan 8.310 nan 0.000 0.482 304 N N 4.080 122.977 118.700 0.328 0.000 2.420 304 N HA 0.144 4.889 4.740 0.009 0.000 0.249 304 N C -0.490 175.270 175.510 0.417 0.000 1.033 304 N CA -0.177 53.121 53.050 0.414 0.000 0.944 304 N CB 1.450 40.246 38.487 0.515 0.000 1.113 304 N HN 0.736 nan 8.380 nan 0.000 0.502 305 E N 2.586 122.853 120.200 0.112 0.000 2.175 305 E HA 0.320 4.675 4.350 0.009 0.000 0.278 305 E C -1.284 175.129 176.600 -0.312 0.000 0.969 305 E CA -0.488 55.848 56.400 -0.106 0.000 0.796 305 E CB 0.638 30.328 29.700 -0.017 0.000 1.104 305 E HN 0.250 nan 8.360 nan 0.000 0.395 306 F N 5.054 125.042 119.950 0.064 0.000 2.496 306 F HA 0.363 4.895 4.527 0.008 0.000 0.341 306 F C -0.256 175.657 175.800 0.188 0.000 1.134 306 F CA -0.921 57.234 58.000 0.259 0.000 0.968 306 F CB 0.969 40.274 39.000 0.509 0.000 1.205 306 F HN 0.325 nan 8.300 nan 0.000 0.436 307 I N 3.221 123.919 120.570 0.214 0.000 2.365 307 I HA 0.203 4.378 4.170 0.009 0.000 0.291 307 I C 0.321 176.463 176.117 0.043 0.000 1.004 307 I CA -0.723 60.630 61.300 0.089 0.000 1.311 307 I CB 1.352 39.337 38.000 -0.026 0.000 1.401 307 I HN 0.571 nan 8.210 nan 0.000 0.491 308 K N 3.971 124.284 120.400 -0.145 0.000 2.270 308 K HA 0.273 4.598 4.320 0.009 0.000 0.276 308 K C -0.343 176.044 176.600 -0.356 0.000 1.023 308 K CA 0.073 56.006 56.287 -0.590 0.000 0.955 308 K CB 0.672 32.748 32.500 -0.706 0.000 0.975 308 K HN 0.622 nan 8.250 nan 0.000 0.471 309 S N 2.644 118.142 115.700 -0.337 0.000 2.653 309 S HA 0.498 4.973 4.470 0.009 0.000 0.268 309 S C -0.200 174.297 174.600 -0.172 0.000 1.153 309 S CA 0.246 58.298 58.200 -0.248 0.000 1.036 309 S CB 0.520 63.494 63.200 -0.376 0.000 1.103 309 S HN 1.136 nan 8.310 nan 0.000 0.466 310 G N 5.244 113.932 108.800 -0.187 0.000 2.527 310 G HA2 -0.227 3.739 3.960 0.009 0.000 0.268 310 G HA3 -0.227 3.739 3.960 0.009 0.000 0.268 310 G C 0.003 174.788 174.900 -0.191 0.000 1.175 310 G CA 0.268 45.287 45.100 -0.135 0.000 0.962 310 G HN 0.658 nan 8.290 nan 0.000 0.560 311 K N 1.941 122.269 120.400 -0.121 0.000 2.410 311 K HA 0.360 4.685 4.320 0.009 0.000 0.200 311 K C 0.939 177.452 176.600 -0.145 0.000 1.023 311 K CA 0.900 57.119 56.287 -0.114 0.000 1.149 311 K CB 0.370 32.867 32.500 -0.004 0.000 0.859 311 K HN 0.940 nan 8.250 nan 0.000 0.514 312 G N -0.557 108.102 108.800 -0.235 0.000 2.569 312 G HA2 0.482 4.447 3.960 0.009 0.000 0.300 312 G HA3 0.482 4.447 3.960 0.009 0.000 0.300 312 G C -1.408 173.238 174.900 -0.423 0.000 1.269 312 G CA -0.578 44.387 45.100 -0.224 0.000 0.959 312 G HN 0.038 nan 8.290 nan 0.000 0.478 313 W N 0.668 121.690 121.300 -0.463 0.000 2.475 313 W HA 0.468 5.133 4.660 0.008 0.000 0.317 313 W C -1.401 174.906 176.519 -0.353 0.000 1.046 313 W CA -0.635 56.453 57.345 -0.427 0.000 1.215 313 W CB 2.072 30.860 29.460 -1.120 0.000 1.335 313 W HN 0.346 nan 8.180 nan 0.000 0.471 314 Y N 2.655 122.999 120.300 0.073 0.000 2.352 314 Y HA 0.237 4.792 4.550 0.008 0.000 0.339 314 Y C 0.117 176.115 175.900 0.163 0.000 0.992 314 Y CA -1.448 56.724 58.100 0.121 0.000 1.100 314 Y CB 0.759 39.224 38.460 0.008 0.000 1.192 314 Y HN 0.160 nan 8.280 nan 0.000 0.458 315 F N 4.935 124.953 119.950 0.113 0.000 2.529 315 F HA 0.312 4.844 4.527 0.008 0.000 0.365 315 F C -0.195 175.518 175.800 -0.145 0.000 1.102 315 F CA -0.758 57.067 58.000 -0.291 0.000 1.271 315 F CB 0.521 39.393 39.000 -0.213 0.000 1.120 315 F HN 0.517 nan 8.300 nan 0.000 0.579 316 M N 7.231 126.236 119.600 -0.992 0.000 2.085 316 M HA 0.278 4.763 4.480 0.009 0.000 0.309 316 M C -0.792 174.893 176.300 -1.024 0.000 0.947 316 M CA -0.542 54.322 55.300 -0.727 0.000 0.918 316 M CB 0.397 32.787 32.600 -0.351 0.000 1.504 316 M HN 0.619 nan 8.290 nan 0.000 0.420 317 N N 2.427 120.659 118.700 -0.779 0.000 2.458 317 N HA 0.035 4.781 4.740 0.009 0.000 0.258 317 N C 0.241 175.596 175.510 -0.259 0.000 1.219 317 N CA 0.583 53.349 53.050 -0.473 0.000 0.902 317 N CB 1.183 39.576 38.487 -0.157 0.000 1.076 317 N HN 0.760 nan 8.380 nan 0.000 0.455 318 T N 1.481 115.945 114.554 -0.150 0.000 3.070 318 T HA -0.142 4.213 4.350 0.009 0.000 0.270 318 T C 0.679 175.350 174.700 -0.047 0.000 1.175 318 T CA 0.871 62.931 62.100 -0.067 0.000 1.073 318 T CB -0.486 68.378 68.868 -0.006 0.000 0.840 318 T HN 0.606 nan 8.240 nan 0.000 0.576 319 N N 1.065 119.732 118.700 -0.056 0.000 2.714 319 N HA 0.250 4.995 4.740 0.009 0.000 0.298 319 N C 0.718 176.198 175.510 -0.049 0.000 1.298 319 N CA -0.112 52.917 53.050 -0.035 0.000 1.007 319 N CB 0.180 38.656 38.487 -0.019 0.000 1.318 319 N HN 0.255 nan 8.380 nan 0.000 0.516 320 G N 1.010 109.773 108.800 -0.062 0.000 2.293 320 G HA2 -0.298 3.667 3.960 0.009 0.000 0.271 320 G HA3 -0.298 3.667 3.960 0.009 0.000 0.271 320 G C -0.415 174.444 174.900 -0.069 0.000 0.857 320 G CA 0.595 45.657 45.100 -0.064 0.000 1.221 320 G HN 0.710 nan 8.290 nan 0.000 0.445 321 E N 0.246 120.388 120.200 -0.097 0.000 2.317 321 E HA 0.410 4.765 4.350 0.009 0.000 0.270 321 E C 0.309 176.855 176.600 -0.091 0.000 0.899 321 E CA -0.885 55.470 56.400 -0.075 0.000 0.814 321 E CB 0.787 30.461 29.700 -0.045 0.000 1.296 321 E HN 0.284 nan 8.360 nan 0.000 0.404 322 L N 2.716 123.897 121.223 -0.070 0.000 2.395 322 L HA 0.519 4.864 4.340 0.009 0.000 0.269 322 L C 0.756 177.658 176.870 0.053 0.000 1.133 322 L CA -0.499 54.323 54.840 -0.030 0.000 0.812 322 L CB 1.057 43.080 42.059 -0.061 0.000 1.125 322 L HN 0.626 nan 8.230 nan 0.000 0.452 323 A N 1.617 124.532 122.820 0.158 0.000 2.406 323 A HA 0.058 4.383 4.320 0.009 0.000 0.243 323 A C 0.770 178.494 177.584 0.233 0.000 1.082 323 A CA -0.331 51.822 52.037 0.193 0.000 0.786 323 A CB 0.153 19.293 19.000 0.234 0.000 1.029 323 A HN 0.854 nan 8.150 nan 0.000 0.495 324 D N 0.143 120.644 120.400 0.168 0.000 2.183 324 D HA -0.042 4.603 4.640 0.009 0.000 0.203 324 D C -0.052 176.404 176.300 0.260 0.000 0.969 324 D CA 1.138 55.232 54.000 0.157 0.000 0.842 324 D CB 0.030 40.885 40.800 0.092 0.000 0.957 324 D HN 0.505 nan 8.370 nan 0.000 0.484 325 N N 0.894 119.720 118.700 0.209 0.000 2.292 325 N HA 0.267 5.012 4.740 0.009 0.000 0.303 325 N C -2.571 172.803 175.510 -0.227 0.000 1.140 325 N CA -1.284 51.824 53.050 0.097 0.000 0.788 325 N CB 2.261 40.768 38.487 0.033 0.000 1.361 325 N HN -0.103 nan 8.380 nan 0.000 0.489 326 P HA 0.104 nan 4.420 nan 0.000 0.268 326 P C 0.146 177.242 177.300 -0.340 0.000 1.205 326 P CA 0.071 62.571 63.100 -0.999 0.000 0.771 326 P CB 0.965 32.178 31.700 -0.811 0.000 0.858 327 S N 1.882 117.471 115.700 -0.184 0.000 2.414 327 S HA 0.105 4.580 4.470 0.009 0.000 0.227 327 S C 0.592 175.276 174.600 0.141 0.000 1.022 327 S CA 0.778 59.032 58.200 0.090 0.000 0.958 327 S CB -0.568 62.871 63.200 0.399 0.000 0.797 327 S HN 0.710 nan 8.310 nan 0.000 0.493 328 F N -1.296 118.647 119.950 -0.012 0.000 2.654 328 F HA 0.601 5.133 4.527 0.008 0.000 0.308 328 F C 0.258 176.108 175.800 0.083 0.000 1.108 328 F CA -0.653 57.313 58.000 -0.056 0.000 0.957 328 F CB 0.927 39.787 39.000 -0.233 0.000 1.309 328 F HN -0.116 nan 8.300 nan 0.000 0.446 329 T N -2.554 112.180 114.554 0.301 0.000 2.975 329 T HA 0.237 4.592 4.350 0.009 0.000 0.261 329 T C 0.146 175.041 174.700 0.324 0.000 0.984 329 T CA -0.075 62.219 62.100 0.323 0.000 0.911 329 T CB 0.043 69.005 68.868 0.157 0.000 1.127 329 T HN 0.678 nan 8.240 nan 0.000 0.514 330 K N 2.340 122.842 120.400 0.171 0.000 2.316 330 K HA 0.275 4.600 4.320 0.009 0.000 0.267 330 K C -0.688 175.731 176.600 -0.302 0.000 1.025 330 K CA -0.303 55.964 56.287 -0.033 0.000 0.896 330 K CB 0.857 33.297 32.500 -0.100 0.000 1.124 330 K HN 0.310 nan 8.250 nan 0.000 0.451 331 E N 4.943 124.902 120.200 -0.402 0.000 2.413 331 E HA 0.038 4.394 4.350 0.009 0.000 0.263 331 E C -1.977 174.003 176.600 -1.033 0.000 1.015 331 E CA -1.416 54.464 56.400 -0.867 0.000 0.916 331 E CB 0.322 29.725 29.700 -0.494 0.000 0.947 331 E HN 0.509 nan 8.360 nan 0.000 0.440 332 P HA -0.007 nan 4.420 nan 0.000 0.274 332 P C -0.507 176.219 177.300 -0.956 0.000 1.237 332 P CA -0.203 62.019 63.100 -1.464 0.000 0.793 332 P CB 0.666 30.913 31.700 -2.423 0.000 0.977 333 D N 0.906 120.996 120.400 -0.517 0.000 2.713 333 D HA 0.219 4.864 4.640 0.009 0.000 0.229 333 D C 0.622 176.893 176.300 -0.050 0.000 1.136 333 D CA -0.036 53.840 54.000 -0.207 0.000 1.010 333 D CB -0.393 40.332 40.800 -0.125 0.000 1.084 333 D HN 0.436 nan 8.370 nan 0.000 0.495 334 G N 0.538 109.374 108.800 0.061 0.000 2.702 334 G HA2 0.375 4.340 3.960 0.009 0.000 0.254 334 G HA3 0.375 4.340 3.960 0.009 0.000 0.254 334 G C -0.527 174.598 174.900 0.376 0.000 1.380 334 G CA -0.619 44.689 45.100 0.346 0.000 1.042 334 G HN 0.344 nan 8.290 nan 0.000 0.557 335 L N 0.677 122.094 121.223 0.323 0.000 2.360 335 L HA 0.387 4.732 4.340 0.009 0.000 0.276 335 L C -0.345 176.540 176.870 0.024 0.000 1.121 335 L CA -0.552 54.368 54.840 0.134 0.000 0.845 335 L CB 0.432 42.528 42.059 0.063 0.000 1.143 335 L HN 0.146 nan 8.230 nan 0.000 0.452 336 I N 4.855 125.403 120.570 -0.037 0.000 2.315 336 I HA 0.333 4.509 4.170 0.009 0.000 0.291 336 I C 0.447 176.495 176.117 -0.116 0.000 1.006 336 I CA -0.167 61.049 61.300 -0.140 0.000 1.265 336 I CB 0.827 38.756 38.000 -0.118 0.000 1.387 336 I HN 0.738 nan 8.210 nan 0.000 0.475 337 T N 2.723 117.202 114.554 -0.126 0.000 2.908 337 T HA 0.631 4.986 4.350 0.009 0.000 0.290 337 T C 0.405 175.096 174.700 -0.015 0.000 1.034 337 T CA -0.599 61.477 62.100 -0.041 0.000 1.010 337 T CB 2.278 71.108 68.868 -0.064 0.000 1.068 337 T HN 0.373 nan 8.240 nan 0.000 0.481 338 V N -1.670 118.274 119.914 0.050 0.000 3.432 338 V HA 0.811 4.936 4.120 0.009 0.000 0.298 338 V C 0.384 176.474 176.094 -0.006 0.000 1.464 338 V CA 0.273 62.556 62.300 -0.029 0.000 1.046 338 V CB -0.695 31.223 31.823 0.158 0.000 0.887 338 V HN 1.314 nan 8.190 nan 0.000 0.441 339 A N 0.000 122.894 122.820 0.123 0.000 2.254 339 A HA 0.000 4.325 4.320 0.009 0.000 0.244 339 A CA 0.000 52.142 52.037 0.175 0.000 0.836 339 A CB 0.000 19.104 19.000 0.173 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486