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 2ify_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKPTALIILD GFGLREETYG NAVAQAKKPN FDGYWNKFPH TTLTACGEAV DATA SEQUENCE GLPEGQMGNS EVGHLNIGAG RIVYQSLTRV NVAIREGEFD KNETFQSAIK DATA SEQUENCE SVKEKGTALH LFGLLSDGGV HSHMNHMFAL LRLAAKEGVE KVYIHAFLDG DATA SEQUENCE RDVGPKTAQS YIDATNEVIK ETGVGQFATI SGRYYSMDRD KRWDRVEKCY DATA SEQUENCE RAMVNGEGPT YKSAEECVED SYANGIYDEF VLPSVIVNED NTPVATINDD DATA SEQUENCE DAVIFYNFRP DRAIQIARVF TNGDFREFDR GEKVPHIPEF VCMTHFSETV DATA SEQUENCE DGYVAFKPMN LDNTLGEVVA QAGLKQLRIA ETEKYPHVTF FFSGGREAEF DATA SEQUENCE PGEERILINS PKVATYDLKP EMSIYEVTDA LVNEIENDKH DVIILNFANC DATA SEQUENCE DMVGHSGMME PTIKAVEATD ECLGKVVEAI LAKDGVALIT ADHGNADEEL DATA SEQUENCE TSEGEPMTAH TTNPVPFIVT KNDVELREDG ILGDIAPTML TLLGVEQPKE DATA SEQUENCE MTGKTIIK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.289 176.300 -0.018 0.000 0.893 2 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 K N 5.104 125.492 120.400 -0.020 0.000 2.268 3 K HA 0.342 4.612 4.320 -0.085 0.000 0.276 3 K C -2.250 174.332 176.600 -0.030 0.000 1.080 3 K CA -1.807 54.465 56.287 -0.026 0.000 0.910 3 K CB 1.348 33.830 32.500 -0.031 0.000 1.163 3 K HN 0.273 nan 8.250 nan 0.000 0.465 4 P HA 0.053 nan 4.420 nan 0.000 0.276 4 P C -0.819 176.448 177.300 -0.054 0.000 1.230 4 P CA -0.385 62.698 63.100 -0.027 0.000 0.776 4 P CB 1.009 32.699 31.700 -0.016 0.000 0.888 5 T N 2.037 116.559 114.554 -0.053 0.000 2.842 5 T HA 0.552 4.852 4.350 -0.085 0.000 0.308 5 T C -0.096 174.555 174.700 -0.082 0.000 1.041 5 T CA -0.301 61.755 62.100 -0.074 0.000 0.964 5 T CB 0.645 69.478 68.868 -0.057 0.000 0.972 5 T HN 0.444 nan 8.240 nan 0.000 0.460 6 A N 3.595 126.348 122.820 -0.111 0.000 2.288 6 A HA 0.752 5.022 4.320 -0.085 0.000 0.320 6 A C -0.466 177.037 177.584 -0.135 0.000 1.217 6 A CA -0.700 51.262 52.037 -0.125 0.000 0.840 6 A CB 0.516 19.434 19.000 -0.136 0.000 1.179 6 A HN 0.731 nan 8.150 nan 0.000 0.504 7 L N 3.774 124.925 121.223 -0.120 0.000 2.275 7 L HA 0.630 4.919 4.340 -0.085 0.000 0.288 7 L C -0.795 175.993 176.870 -0.136 0.000 1.046 7 L CA -0.003 54.780 54.840 -0.094 0.000 0.805 7 L CB 0.585 42.633 42.059 -0.018 0.000 1.193 7 L HN 0.579 nan 8.230 nan 0.000 0.426 8 I N 6.899 127.387 120.570 -0.138 0.000 2.411 8 I HA 0.340 4.460 4.170 -0.085 0.000 0.284 8 I C -0.678 175.362 176.117 -0.128 0.000 1.012 8 I CA -0.320 60.867 61.300 -0.189 0.000 1.119 8 I CB 1.415 39.292 38.000 -0.205 0.000 1.261 8 I HN 0.502 nan 8.210 nan 0.000 0.448 9 I N 6.760 127.258 120.570 -0.120 0.000 2.306 9 I HA 0.110 4.229 4.170 -0.085 0.000 0.288 9 I C 0.765 176.866 176.117 -0.028 0.000 1.036 9 I CA -0.446 60.824 61.300 -0.049 0.000 1.221 9 I CB 1.434 39.444 38.000 0.017 0.000 1.385 9 I HN 0.542 nan 8.210 nan 0.000 0.472 10 L N 3.642 124.842 121.223 -0.039 0.000 2.056 10 L HA 0.012 4.301 4.340 -0.085 0.000 0.207 10 L C 0.767 177.667 176.870 0.050 0.000 1.078 10 L CA 1.272 56.121 54.840 0.015 0.000 0.749 10 L CB -0.697 41.250 42.059 -0.187 0.000 0.901 10 L HN 0.656 nan 8.230 nan 0.000 0.433 11 D N -0.660 119.720 120.400 -0.033 0.000 4.736 11 D HA -0.107 4.482 4.640 -0.085 0.000 0.234 11 D C 0.810 177.009 176.300 -0.168 0.000 1.210 11 D CA 0.948 54.876 54.000 -0.119 0.000 1.126 11 D CB -0.852 39.945 40.800 -0.006 0.000 0.669 11 D HN 0.582 nan 8.370 nan 0.000 0.319 12 G N 2.758 111.311 108.800 -0.411 0.000 2.132 12 G HA2 -0.270 3.639 3.960 -0.085 0.000 0.234 12 G HA3 -0.270 3.639 3.960 -0.085 0.000 0.234 12 G C -0.040 174.793 174.900 -0.113 0.000 0.989 12 G CA 0.180 45.093 45.100 -0.313 0.000 0.676 12 G HN 0.726 nan 8.290 nan 0.000 0.522 13 F N 2.131 121.945 119.950 -0.228 0.000 2.311 13 F HA 0.670 5.144 4.527 -0.088 0.000 0.371 13 F C 0.490 176.209 175.800 -0.135 0.000 1.083 13 F CA -0.849 57.048 58.000 -0.171 0.000 1.113 13 F CB 0.761 39.664 39.000 -0.162 0.000 1.349 13 F HN 0.286 nan 8.300 nan 0.000 0.470 14 G N 5.253 114.040 108.800 -0.021 0.000 2.537 14 G HA2 0.578 4.487 3.960 -0.085 0.000 0.323 14 G HA3 0.578 4.487 3.960 -0.085 0.000 0.323 14 G C -1.580 173.299 174.900 -0.035 0.000 1.207 14 G CA -0.936 44.192 45.100 0.047 0.000 0.976 14 G HN 0.551 nan 8.290 nan 0.000 0.487 15 L N 0.945 122.203 121.223 0.058 0.000 2.262 15 L HA 0.529 4.818 4.340 -0.085 0.000 0.288 15 L C 0.349 177.216 176.870 -0.004 0.000 1.035 15 L CA -0.542 54.312 54.840 0.024 0.000 0.820 15 L CB 1.247 43.389 42.059 0.137 0.000 1.204 15 L HN 0.416 nan 8.230 nan 0.000 0.424 16 R N 1.816 122.278 120.500 -0.063 0.000 2.513 16 R HA 0.261 4.550 4.340 -0.085 0.000 0.301 16 R C 0.350 176.621 176.300 -0.049 0.000 0.968 16 R CA -0.525 55.549 56.100 -0.042 0.000 0.872 16 R CB 1.700 31.970 30.300 -0.049 0.000 1.177 16 R HN 0.525 nan 8.270 nan 0.000 0.444 17 E N 1.499 121.688 120.200 -0.018 0.000 2.110 17 E HA -0.156 4.143 4.350 -0.085 0.000 0.193 17 E C -0.251 176.341 176.600 -0.014 0.000 0.988 17 E CA 1.112 57.502 56.400 -0.015 0.000 0.804 17 E CB 0.145 29.849 29.700 0.007 0.000 0.745 17 E HN 0.525 nan 8.360 nan 0.000 0.458 18 E N -0.518 119.680 120.200 -0.003 0.000 2.360 18 E HA 0.020 4.320 4.350 -0.085 0.000 0.269 18 E C 0.019 176.623 176.600 0.006 0.000 1.022 18 E CA 0.174 56.583 56.400 0.015 0.000 0.887 18 E CB 0.891 30.613 29.700 0.038 0.000 0.990 18 E HN 0.036 nan 8.360 nan 0.000 0.426 19 T N 3.247 117.816 114.554 0.025 0.000 3.023 19 T HA -0.067 4.233 4.350 -0.085 0.000 0.249 19 T C 0.015 174.730 174.700 0.026 0.000 1.050 19 T CA -0.095 62.007 62.100 0.003 0.000 1.088 19 T CB -0.145 68.722 68.868 -0.002 0.000 0.946 19 T HN 0.495 nan 8.240 nan 0.000 0.480 20 Y N 2.732 123.009 120.300 -0.038 0.000 2.717 20 Y HA 0.321 4.820 4.550 -0.086 0.000 0.330 20 Y C 1.372 177.249 175.900 -0.038 0.000 1.217 20 Y CA 0.478 58.558 58.100 -0.033 0.000 1.506 20 Y CB -0.170 38.275 38.460 -0.024 0.000 1.268 20 Y HN 0.389 nan 8.280 nan 0.000 0.561 21 G N 4.001 112.403 108.800 -0.664 0.000 2.175 21 G HA2 -0.367 3.542 3.960 -0.085 0.000 0.265 21 G HA3 -0.367 3.542 3.960 -0.085 0.000 0.265 21 G C 0.067 174.825 174.900 -0.237 0.000 0.979 21 G CA 0.296 45.105 45.100 -0.486 0.000 0.663 21 G HN 0.775 nan 8.290 nan 0.000 0.533 22 N N 0.625 119.214 118.700 -0.184 0.000 2.462 22 N HA 0.599 5.288 4.740 -0.085 0.000 0.242 22 N C 1.300 176.704 175.510 -0.177 0.000 1.010 22 N CA 0.530 53.483 53.050 -0.161 0.000 0.939 22 N CB 1.011 39.417 38.487 -0.134 0.000 1.127 22 N HN 0.345 nan 8.380 nan 0.000 0.509 23 A N 3.426 126.134 122.820 -0.186 0.000 1.968 23 A HA -0.035 4.235 4.320 -0.085 0.000 0.217 23 A C 1.947 179.398 177.584 -0.221 0.000 1.169 23 A CA 0.917 52.847 52.037 -0.178 0.000 0.638 23 A CB -0.165 18.742 19.000 -0.155 0.000 0.812 23 A HN 0.489 nan 8.150 nan 0.000 0.446 24 V N -0.102 119.623 119.914 -0.315 0.000 2.270 24 V HA -0.230 3.839 4.120 -0.085 0.000 0.245 24 V C 3.049 178.943 176.094 -0.333 0.000 1.043 24 V CA 2.001 64.025 62.300 -0.462 0.000 1.014 24 V CB -1.198 30.166 31.823 -0.765 0.000 0.645 24 V HN 0.574 nan 8.190 nan 0.000 0.447 25 A N -1.064 121.599 122.820 -0.261 0.000 1.969 25 A HA -0.220 4.049 4.320 -0.085 0.000 0.218 25 A C 2.114 179.619 177.584 -0.131 0.000 1.169 25 A CA 1.505 53.433 52.037 -0.181 0.000 0.635 25 A CB -0.397 18.517 19.000 -0.144 0.000 0.810 25 A HN 0.638 nan 8.150 nan 0.000 0.445 26 Q N -0.617 119.106 119.800 -0.128 0.000 2.451 26 Q HA 0.259 4.548 4.340 -0.085 0.000 0.206 26 Q C 0.617 176.565 176.000 -0.086 0.000 0.947 26 Q CA 0.244 55.990 55.803 -0.095 0.000 0.937 26 Q CB -0.070 28.612 28.738 -0.093 0.000 1.025 26 Q HN 0.617 nan 8.270 nan 0.000 0.511 27 A N 1.224 123.980 122.820 -0.107 0.000 2.331 27 A HA 0.302 4.571 4.320 -0.085 0.000 0.283 27 A C -0.512 177.037 177.584 -0.058 0.000 1.142 27 A CA -0.488 51.499 52.037 -0.083 0.000 0.812 27 A CB 0.453 19.393 19.000 -0.101 0.000 1.074 27 A HN -0.055 nan 8.150 nan 0.000 0.497 28 K N 1.783 122.163 120.400 -0.033 0.000 2.336 28 K HA 0.211 4.481 4.320 -0.085 0.000 0.290 28 K C -0.568 176.034 176.600 0.005 0.000 1.067 28 K CA 0.656 56.934 56.287 -0.015 0.000 0.962 28 K CB 0.284 32.778 32.500 -0.010 0.000 1.008 28 K HN 0.537 nan 8.250 nan 0.000 0.467 29 K N 4.595 125.010 120.400 0.026 0.000 2.682 29 K HA 0.157 4.426 4.320 -0.085 0.000 0.189 29 K C -2.051 174.601 176.600 0.086 0.000 1.062 29 K CA -1.425 54.908 56.287 0.077 0.000 0.997 29 K CB 1.254 33.833 32.500 0.131 0.000 1.405 29 K HN 0.257 nan 8.250 nan 0.000 0.588 30 P HA -0.153 nan 4.420 nan 0.000 0.219 30 P C 0.274 177.526 177.300 -0.080 0.000 1.150 30 P CA 1.135 64.227 63.100 -0.014 0.000 0.814 30 P CB 0.346 32.032 31.700 -0.022 0.000 0.787 31 N N -0.413 118.242 118.700 -0.076 0.000 2.106 31 N HA -0.109 4.581 4.740 -0.085 0.000 0.188 31 N C 1.607 176.948 175.510 -0.282 0.000 1.029 31 N CA 0.834 53.735 53.050 -0.248 0.000 0.848 31 N CB -1.227 37.222 38.487 -0.064 0.000 1.007 31 N HN 0.126 nan 8.380 nan 0.000 0.423 32 F N 2.081 121.997 119.950 -0.057 0.000 2.146 32 F HA -0.105 4.372 4.527 -0.083 0.000 0.298 32 F C 1.664 177.530 175.800 0.110 0.000 1.096 32 F CA 1.272 59.332 58.000 0.101 0.000 1.275 32 F CB -0.053 39.043 39.000 0.161 0.000 1.008 32 F HN -0.079 nan 8.300 nan 0.000 0.480 33 D N 0.126 120.617 120.400 0.151 0.000 2.178 33 D HA -0.102 4.487 4.640 -0.085 0.000 0.202 33 D C 2.446 178.732 176.300 -0.024 0.000 0.974 33 D CA 1.361 55.389 54.000 0.047 0.000 0.841 33 D CB -0.971 39.861 40.800 0.054 0.000 0.953 33 D HN 0.465 nan 8.370 nan 0.000 0.478 34 G N -0.397 108.328 108.800 -0.124 0.000 2.408 34 G HA2 -0.240 3.670 3.960 -0.085 0.000 0.217 34 G HA3 -0.240 3.670 3.960 -0.085 0.000 0.217 34 G C 1.469 176.317 174.900 -0.087 0.000 1.150 34 G CA 0.352 45.353 45.100 -0.165 0.000 0.776 34 G HN 0.347 nan 8.290 nan 0.000 0.542 35 Y N -1.516 118.787 120.300 0.005 0.000 2.286 35 Y HA -0.015 4.481 4.550 -0.089 0.000 0.293 35 Y C 2.658 178.577 175.900 0.033 0.000 1.124 35 Y CA 0.248 58.387 58.100 0.065 0.000 1.178 35 Y CB -0.061 38.451 38.460 0.087 0.000 1.010 35 Y HN 0.236 nan 8.280 nan 0.000 0.536 36 W N 2.194 123.395 121.300 -0.165 0.000 2.335 36 W HA -0.231 4.412 4.660 -0.028 0.000 0.311 36 W C 1.042 177.495 176.519 -0.111 0.000 1.213 36 W CA 2.251 59.434 57.345 -0.269 0.000 1.274 36 W CB -0.504 28.667 29.460 -0.482 0.000 1.148 36 W HN 0.215 nan 8.180 nan 0.000 0.498 37 N N 0.001 118.812 118.700 0.185 0.000 2.409 37 N HA -0.156 4.534 4.740 -0.085 0.000 0.179 37 N C 1.756 177.286 175.510 0.034 0.000 1.032 37 N CA 1.412 54.543 53.050 0.136 0.000 0.898 37 N CB -0.197 38.350 38.487 0.101 0.000 0.971 37 N HN 0.247 nan 8.380 nan 0.000 0.441 38 K N -0.022 120.339 120.400 -0.065 0.000 2.348 38 K HA 0.093 4.362 4.320 -0.085 0.000 0.194 38 K C -0.274 176.101 176.600 -0.375 0.000 1.052 38 K CA 0.179 56.304 56.287 -0.271 0.000 1.004 38 K CB 0.322 32.554 32.500 -0.446 0.000 0.873 38 K HN -0.032 nan 8.250 nan 0.000 0.523 39 F N 1.974 121.934 119.950 0.018 0.000 2.523 39 F HA 0.419 4.887 4.527 -0.098 0.000 0.329 39 F C -2.239 173.505 175.800 -0.093 0.000 1.061 39 F CA -3.291 54.678 58.000 -0.051 0.000 0.967 39 F CB 1.471 40.417 39.000 -0.090 0.000 1.218 39 F HN -0.220 nan 8.300 nan 0.000 0.480 40 P HA 0.028 nan 4.420 nan 0.000 0.263 40 P C -1.256 175.922 177.300 -0.202 0.000 1.195 40 P CA 0.458 63.481 63.100 -0.128 0.000 0.762 40 P CB 0.088 31.736 31.700 -0.086 0.000 0.799 41 H N 0.654 119.524 119.070 -0.333 0.000 2.797 41 H HA 0.832 5.385 4.556 -0.006 0.000 0.372 41 H C -1.060 174.052 175.328 -0.361 0.000 1.168 41 H CA -0.890 54.830 56.048 -0.548 0.000 1.163 41 H CB 2.097 31.071 29.762 -1.313 0.000 1.778 41 H HN 0.268 nan 8.280 nan 0.000 0.551 42 T N 0.397 114.901 114.554 -0.083 0.000 2.739 42 T HA 0.363 4.663 4.350 -0.085 0.000 0.303 42 T C -0.954 173.872 174.700 0.210 0.000 1.389 42 T CA -0.236 61.905 62.100 0.067 0.000 1.001 42 T CB 1.509 70.422 68.868 0.074 0.000 1.436 42 T HN 0.989 nan 8.240 nan 0.000 0.500 43 T N 0.869 115.555 114.554 0.221 0.000 2.918 43 T HA 0.826 5.125 4.350 -0.085 0.000 0.286 43 T C -0.802 173.966 174.700 0.114 0.000 1.026 43 T CA -0.778 61.467 62.100 0.241 0.000 1.031 43 T CB 0.785 69.802 68.868 0.249 0.000 1.046 43 T HN 0.486 nan 8.240 nan 0.000 0.479 44 L N 1.708 122.987 121.223 0.094 0.000 2.408 44 L HA 0.505 4.794 4.340 -0.085 0.000 0.268 44 L C 0.499 177.386 176.870 0.029 0.000 0.986 44 L CA -1.212 53.630 54.840 0.003 0.000 0.820 44 L CB 2.304 44.314 42.059 -0.082 0.000 1.303 44 L HN 0.871 nan 8.230 nan 0.000 0.411 45 T N 0.945 115.503 114.554 0.007 0.000 2.769 45 T HA 0.347 4.647 4.350 -0.085 0.000 0.293 45 T C 0.785 175.486 174.700 0.002 0.000 0.931 45 T CA 0.116 62.225 62.100 0.015 0.000 1.139 45 T CB 0.865 69.737 68.868 0.007 0.000 0.881 45 T HN 0.745 nan 8.240 nan 0.000 0.532 46 A N 4.325 127.160 122.820 0.025 0.000 2.460 46 A HA 0.436 4.705 4.320 -0.085 0.000 0.258 46 A C 1.106 178.703 177.584 0.022 0.000 1.300 46 A CA -0.168 51.882 52.037 0.022 0.000 0.913 46 A CB -0.910 18.121 19.000 0.052 0.000 1.031 46 A HN 1.084 nan 8.150 nan 0.000 0.512 47 C N -4.356 114.953 119.300 0.015 0.000 2.973 47 C HA 0.893 5.302 4.460 -0.085 0.000 0.329 47 C C 1.400 176.391 174.990 0.003 0.000 1.327 47 C CA -0.047 58.981 59.018 0.018 0.000 1.632 47 C CB 0.852 28.613 27.740 0.034 0.000 2.098 47 C HN 1.797 nan 8.230 nan 0.000 0.469 48 G N 1.021 109.826 108.800 0.008 0.000 2.627 48 G HA2 -0.285 3.624 3.960 -0.085 0.000 0.312 48 G HA3 -0.285 3.624 3.960 -0.085 0.000 0.312 48 G C 0.520 175.417 174.900 -0.005 0.000 1.299 48 G CA 0.970 46.075 45.100 0.008 0.000 0.989 48 G HN 1.046 nan 8.290 nan 0.000 0.547 49 E N 0.974 121.180 120.200 0.010 0.000 2.347 49 E HA 0.183 4.482 4.350 -0.085 0.000 0.196 49 E C 2.790 179.355 176.600 -0.057 0.000 1.008 49 E CA 0.710 57.120 56.400 0.018 0.000 0.852 49 E CB -0.216 29.539 29.700 0.091 0.000 0.783 49 E HN 0.688 nan 8.360 nan 0.000 0.505 50 A N 0.731 123.521 122.820 -0.050 0.000 2.186 50 A HA -0.088 4.181 4.320 -0.085 0.000 0.219 50 A C 1.710 179.214 177.584 -0.133 0.000 1.159 50 A CA 0.962 52.952 52.037 -0.078 0.000 0.680 50 A CB 0.251 19.223 19.000 -0.046 0.000 0.787 50 A HN 0.130 nan 8.150 nan 0.000 0.467 51 V N -1.938 117.889 119.914 -0.144 0.000 3.070 51 V HA 0.428 4.497 4.120 -0.085 0.000 0.355 51 V C 1.154 177.134 176.094 -0.190 0.000 1.400 51 V CA 0.265 62.473 62.300 -0.154 0.000 1.170 51 V CB -0.258 31.517 31.823 -0.081 0.000 1.169 51 V HN 1.026 nan 8.190 nan 0.000 0.554 52 G N 1.058 109.677 108.800 -0.303 0.000 2.143 52 G HA2 -0.232 3.677 3.960 -0.085 0.000 0.248 52 G HA3 -0.232 3.677 3.960 -0.085 0.000 0.248 52 G C -0.016 174.860 174.900 -0.041 0.000 0.991 52 G CA 0.688 45.600 45.100 -0.313 0.000 0.689 52 G HN 0.461 nan 8.290 nan 0.000 0.522 53 L N 0.639 121.846 121.223 -0.026 0.000 2.335 53 L HA 0.598 4.888 4.340 -0.085 0.000 0.268 53 L C -1.677 175.208 176.870 0.025 0.000 1.016 53 L CA -2.728 52.116 54.840 0.006 0.000 0.805 53 L CB 1.660 43.716 42.059 -0.004 0.000 1.311 53 L HN -0.127 nan 8.230 nan 0.000 0.456 54 P HA 0.033 nan 4.420 nan 0.000 0.272 54 P C -0.905 176.406 177.300 0.019 0.000 1.230 54 P CA -0.329 62.782 63.100 0.018 0.000 0.788 54 P CB 0.494 32.201 31.700 0.013 0.000 0.949 55 E N 0.419 120.630 120.200 0.019 0.000 2.392 55 E HA 0.253 4.552 4.350 -0.085 0.000 0.264 55 E C 1.491 178.103 176.600 0.020 0.000 1.024 55 E CA 1.111 57.522 56.400 0.020 0.000 0.903 55 E CB 0.150 29.862 29.700 0.019 0.000 0.963 55 E HN 0.787 nan 8.360 nan 0.000 0.432 56 G N 3.608 112.420 108.800 0.021 0.000 2.729 56 G HA2 -0.335 3.575 3.960 -0.085 0.000 0.216 56 G HA3 -0.335 3.575 3.960 -0.085 0.000 0.216 56 G C 0.508 175.423 174.900 0.025 0.000 1.252 56 G CA 0.303 45.417 45.100 0.024 0.000 0.751 56 G HN 0.543 nan 8.290 nan 0.000 0.527 57 Q N 2.895 122.709 119.800 0.023 0.000 2.262 57 Q HA 0.361 4.650 4.340 -0.085 0.000 0.298 57 Q C 1.604 177.620 176.000 0.026 0.000 1.083 57 Q CA 0.182 55.998 55.803 0.022 0.000 0.962 57 Q CB 0.105 28.853 28.738 0.018 0.000 1.104 57 Q HN 0.712 nan 8.270 nan 0.000 0.376 58 M N 2.451 122.072 119.600 0.034 0.000 2.246 58 M HA 0.155 4.584 4.480 -0.085 0.000 0.327 58 M C 0.364 176.685 176.300 0.035 0.000 1.090 58 M CA 0.686 56.017 55.300 0.051 0.000 1.087 58 M CB -0.098 32.549 32.600 0.077 0.000 1.587 58 M HN 0.612 nan 8.290 nan 0.000 0.444 59 G N 2.403 111.219 108.800 0.027 0.000 2.616 59 G HA2 0.416 4.326 3.960 -0.085 0.000 0.268 59 G HA3 0.416 4.326 3.960 -0.085 0.000 0.268 59 G C -0.589 174.216 174.900 -0.158 0.000 1.213 59 G CA -0.848 44.236 45.100 -0.027 0.000 0.926 59 G HN 1.071 nan 8.290 nan 0.000 0.523 60 N N -2.266 116.326 118.700 -0.180 0.000 2.525 60 N HA 0.144 4.834 4.740 -0.085 0.000 0.270 60 N C 0.670 176.120 175.510 -0.100 0.000 1.321 60 N CA -0.444 52.482 53.050 -0.206 0.000 0.797 60 N CB 1.363 39.874 38.487 0.040 0.000 1.529 60 N HN 0.238 nan 8.380 nan 0.000 0.491 61 S N 0.249 115.943 115.700 -0.010 0.000 2.400 61 S HA -0.170 4.250 4.470 -0.085 0.000 0.232 61 S C 1.252 175.952 174.600 0.167 0.000 1.025 61 S CA 1.371 59.615 58.200 0.074 0.000 0.993 61 S CB -0.292 62.677 63.200 -0.387 0.000 0.808 61 S HN 0.629 nan 8.310 nan 0.000 0.478 62 E N 0.988 121.186 120.200 -0.004 0.000 2.122 62 E HA -0.038 4.262 4.350 -0.085 0.000 0.190 62 E C 2.392 178.902 176.600 -0.150 0.000 0.977 62 E CA 1.284 57.490 56.400 -0.323 0.000 0.820 62 E CB -0.417 28.871 29.700 -0.687 0.000 0.770 62 E HN 0.612 nan 8.360 nan 0.000 0.462 63 V N -0.508 119.376 119.914 -0.049 0.000 2.649 63 V HA 0.121 4.190 4.120 -0.085 0.000 0.248 63 V C 2.272 178.378 176.094 0.020 0.000 1.054 63 V CA 1.439 63.737 62.300 -0.003 0.000 1.073 63 V CB -1.057 30.757 31.823 -0.016 0.000 0.699 63 V HN 0.170 nan 8.190 nan 0.000 0.463 64 G N 0.043 108.866 108.800 0.039 0.000 2.514 64 G HA2 -0.276 3.633 3.960 -0.085 0.000 0.217 64 G HA3 -0.276 3.633 3.960 -0.085 0.000 0.217 64 G C 1.522 176.415 174.900 -0.011 0.000 1.198 64 G CA 1.439 46.545 45.100 0.011 0.000 0.780 64 G HN 0.664 nan 8.290 nan 0.000 0.565 65 H N -0.106 119.029 119.070 0.109 0.000 2.395 65 H HA 0.114 4.622 4.556 -0.081 0.000 0.299 65 H C 2.757 178.139 175.328 0.090 0.000 1.070 65 H CA 0.762 56.924 56.048 0.190 0.000 1.356 65 H CB -0.047 29.933 29.762 0.364 0.000 1.401 65 H HN 0.219 nan 8.280 nan 0.000 0.524 66 L N 0.658 122.014 121.223 0.221 0.000 2.042 66 L HA -0.227 4.062 4.340 -0.085 0.000 0.210 66 L C 2.033 178.885 176.870 -0.030 0.000 1.076 66 L CA 1.323 56.234 54.840 0.118 0.000 0.749 66 L CB -0.258 41.897 42.059 0.159 0.000 0.893 66 L HN 0.244 nan 8.230 nan 0.000 0.432 67 N N -0.269 118.405 118.700 -0.042 0.000 2.106 67 N HA -0.157 4.532 4.740 -0.085 0.000 0.188 67 N C 1.767 177.187 175.510 -0.150 0.000 1.029 67 N CA 1.232 54.223 53.050 -0.098 0.000 0.848 67 N CB -0.088 38.344 38.487 -0.092 0.000 1.007 67 N HN 0.212 nan 8.380 nan 0.000 0.423 68 I N -0.114 120.360 120.570 -0.160 0.000 2.179 68 I HA -0.165 3.954 4.170 -0.085 0.000 0.242 68 I C 2.375 178.228 176.117 -0.439 0.000 1.088 68 I CA 1.303 62.489 61.300 -0.189 0.000 1.357 68 I CB -0.588 37.375 38.000 -0.061 0.000 1.051 68 I HN 0.219 nan 8.210 nan 0.000 0.409 69 G N 0.149 108.413 108.800 -0.893 0.000 2.422 69 G HA2 -0.140 3.770 3.960 -0.085 0.000 0.218 69 G HA3 -0.140 3.770 3.960 -0.085 0.000 0.218 69 G C 1.811 176.392 174.900 -0.531 0.000 1.140 69 G CA 0.741 45.014 45.100 -1.378 0.000 0.775 69 G HN 0.486 nan 8.290 nan 0.000 0.545 70 A N 0.028 122.657 122.820 -0.320 0.000 1.930 70 A HA 0.415 4.685 4.320 -0.085 0.000 0.215 70 A C 2.128 179.631 177.584 -0.135 0.000 1.176 70 A CA 1.570 53.503 52.037 -0.174 0.000 0.632 70 A CB -0.649 18.283 19.000 -0.113 0.000 0.819 70 A HN 1.628 nan 8.150 nan 0.000 0.445 71 G N -0.262 108.455 108.800 -0.140 0.000 2.272 71 G HA2 -0.229 3.681 3.960 -0.085 0.000 0.280 71 G HA3 -0.229 3.681 3.960 -0.085 0.000 0.280 71 G C 0.060 174.911 174.900 -0.082 0.000 1.067 71 G CA 0.749 45.788 45.100 -0.102 0.000 0.902 71 G HN 1.393 nan 8.290 nan 0.000 0.500 72 R N -1.724 118.723 120.500 -0.088 0.000 2.741 72 R HA 0.531 4.820 4.340 -0.085 0.000 0.276 72 R C -0.872 175.364 176.300 -0.105 0.000 1.028 72 R CA -1.331 54.725 56.100 -0.073 0.000 0.865 72 R CB 0.604 30.877 30.300 -0.044 0.000 1.268 72 R HN 0.240 nan 8.270 nan 0.000 0.475 73 I N 1.991 122.486 120.570 -0.124 0.000 2.452 73 I HA 0.127 4.246 4.170 -0.085 0.000 0.287 73 I C -0.063 175.900 176.117 -0.257 0.000 1.079 73 I CA -0.667 60.476 61.300 -0.263 0.000 1.387 73 I CB 1.410 39.161 38.000 -0.416 0.000 1.404 73 I HN 0.226 nan 8.210 nan 0.000 0.522 74 V N 7.901 127.670 119.914 -0.242 0.000 2.288 74 V HA 0.182 4.251 4.120 -0.085 0.000 0.266 74 V C -0.252 175.758 176.094 -0.141 0.000 1.048 74 V CA -0.622 61.610 62.300 -0.113 0.000 0.842 74 V CB -0.419 31.377 31.823 -0.044 0.000 1.064 74 V HN 0.382 nan 8.190 nan 0.000 0.472 75 Y N 2.593 122.894 120.300 0.001 0.000 2.359 75 Y HA 0.250 4.750 4.550 -0.083 0.000 0.330 75 Y C 1.056 176.948 175.900 -0.012 0.000 1.143 75 Y CA 0.159 58.250 58.100 -0.015 0.000 1.318 75 Y CB 0.585 39.028 38.460 -0.029 0.000 1.234 75 Y HN 0.543 nan 8.280 nan 0.000 0.522 76 Q N 1.242 121.120 119.800 0.130 0.000 2.259 76 Q HA 0.137 4.426 4.340 -0.085 0.000 0.246 76 Q C 1.095 177.084 176.000 -0.019 0.000 0.920 76 Q CA -0.281 55.556 55.803 0.057 0.000 0.895 76 Q CB 1.397 30.151 28.738 0.027 0.000 1.220 76 Q HN 0.875 nan 8.270 nan 0.000 0.439 77 S N 1.658 117.316 115.700 -0.070 0.000 2.389 77 S HA -0.260 4.159 4.470 -0.085 0.000 0.229 77 S C 1.703 175.981 174.600 -0.538 0.000 1.048 77 S CA 1.923 59.984 58.200 -0.232 0.000 1.117 77 S CB -0.331 62.804 63.200 -0.108 0.000 1.020 77 S HN 0.651 nan 8.310 nan 0.000 0.430 78 L N 1.409 122.158 121.223 -0.789 0.000 2.042 78 L HA -0.155 4.135 4.340 -0.085 0.000 0.210 78 L C 2.228 178.946 176.870 -0.253 0.000 1.076 78 L CA 2.065 56.522 54.840 -0.639 0.000 0.749 78 L CB -1.053 40.747 42.059 -0.432 0.000 0.893 78 L HN 0.298 nan 8.230 nan 0.000 0.432 79 T N -0.905 113.552 114.554 -0.162 0.000 2.857 79 T HA -0.152 4.147 4.350 -0.085 0.000 0.266 79 T C 1.830 176.444 174.700 -0.143 0.000 1.048 79 T CA 1.207 63.265 62.100 -0.070 0.000 1.139 79 T CB -0.280 68.623 68.868 0.059 0.000 0.874 79 T HN 0.377 nan 8.240 nan 0.000 0.455 80 R N 1.855 122.241 120.500 -0.190 0.000 2.115 80 R HA -0.163 4.126 4.340 -0.085 0.000 0.239 80 R C 2.321 178.323 176.300 -0.497 0.000 1.133 80 R CA 2.391 58.269 56.100 -0.370 0.000 0.935 80 R CB -1.017 29.121 30.300 -0.270 0.000 0.853 80 R HN 0.399 nan 8.270 nan 0.000 0.433 81 V N -0.755 118.797 119.914 -0.603 0.000 2.453 81 V HA -0.117 3.953 4.120 -0.085 0.000 0.247 81 V C 1.824 177.673 176.094 -0.407 0.000 1.048 81 V CA 1.847 63.718 62.300 -0.715 0.000 1.049 81 V CB -0.986 30.311 31.823 -0.877 0.000 0.672 81 V HN 0.279 nan 8.190 nan 0.000 0.457 82 N N 1.260 119.792 118.700 -0.281 0.000 2.061 82 N HA -0.141 4.549 4.740 -0.085 0.000 0.193 82 N C 1.814 177.240 175.510 -0.140 0.000 1.030 82 N CA 1.847 54.810 53.050 -0.146 0.000 0.856 82 N CB -0.802 37.635 38.487 -0.084 0.000 1.023 82 N HN 0.455 nan 8.380 nan 0.000 0.424 83 V N 1.243 121.064 119.914 -0.156 0.000 2.407 83 V HA -0.192 3.878 4.120 -0.085 0.000 0.248 83 V C 2.313 178.353 176.094 -0.089 0.000 1.055 83 V CA 1.758 63.981 62.300 -0.129 0.000 1.049 83 V CB -0.974 30.731 31.823 -0.197 0.000 0.662 83 V HN 0.327 nan 8.190 nan 0.000 0.455 84 A N -0.258 122.513 122.820 -0.082 0.000 1.969 84 A HA -0.132 4.138 4.320 -0.085 0.000 0.218 84 A C 2.132 179.806 177.584 0.151 0.000 1.169 84 A CA 1.744 53.839 52.037 0.097 0.000 0.635 84 A CB -0.458 18.710 19.000 0.282 0.000 0.810 84 A HN 0.529 nan 8.150 nan 0.000 0.445 85 I N -1.192 119.370 120.570 -0.014 0.000 2.333 85 I HA -0.140 3.979 4.170 -0.085 0.000 0.246 85 I C 2.541 178.628 176.117 -0.050 0.000 1.106 85 I CA 1.337 62.566 61.300 -0.117 0.000 1.411 85 I CB -0.245 37.535 38.000 -0.368 0.000 1.082 85 I HN 0.338 nan 8.210 nan 0.000 0.420 86 R N 1.211 121.679 120.500 -0.053 0.000 2.080 86 R HA -0.177 4.112 4.340 -0.085 0.000 0.236 86 R C 1.730 178.026 176.300 -0.005 0.000 1.137 86 R CA 1.642 57.723 56.100 -0.031 0.000 0.943 86 R CB -0.081 30.198 30.300 -0.035 0.000 0.846 86 R HN 0.223 nan 8.270 nan 0.000 0.431 87 E N -0.442 119.760 120.200 0.004 0.000 2.502 87 E HA 0.058 4.357 4.350 -0.085 0.000 0.194 87 E C 0.525 177.147 176.600 0.037 0.000 1.062 87 E CA 0.746 57.156 56.400 0.016 0.000 0.867 87 E CB 0.503 30.209 29.700 0.009 0.000 0.888 87 E HN 0.651 nan 8.360 nan 0.000 0.510 88 G N 2.339 111.174 108.800 0.058 0.000 2.295 88 G HA2 -0.280 3.629 3.960 -0.085 0.000 0.287 88 G HA3 -0.280 3.629 3.960 -0.085 0.000 0.287 88 G C 0.577 175.537 174.900 0.100 0.000 1.055 88 G CA 0.474 45.624 45.100 0.084 0.000 0.922 88 G HN 0.220 nan 8.290 nan 0.000 0.503 89 E N -1.257 119.023 120.200 0.134 0.000 2.413 89 E HA 0.129 4.429 4.350 -0.085 0.000 0.203 89 E C 1.837 178.550 176.600 0.188 0.000 0.957 89 E CA -0.271 56.201 56.400 0.120 0.000 0.950 89 E CB 0.007 29.759 29.700 0.088 0.000 0.957 89 E HN 0.549 nan 8.360 nan 0.000 0.497 90 F N 2.802 122.838 119.950 0.142 0.000 2.184 90 F HA -0.252 4.224 4.527 -0.085 0.000 0.301 90 F C 0.868 176.831 175.800 0.271 0.000 1.076 90 F CA 2.003 60.164 58.000 0.269 0.000 1.295 90 F CB 0.311 39.443 39.000 0.220 0.000 1.026 90 F HN -0.043 nan 8.300 nan 0.000 0.494 91 D N -1.469 119.092 120.400 0.269 0.000 2.389 91 D HA 0.010 4.599 4.640 -0.085 0.000 0.206 91 D C 1.647 177.990 176.300 0.073 0.000 1.055 91 D CA 0.295 54.403 54.000 0.181 0.000 0.856 91 D CB -0.020 40.893 40.800 0.188 0.000 0.957 91 D HN 0.231 nan 8.370 nan 0.000 0.509 92 K N 0.457 120.878 120.400 0.034 0.000 2.305 92 K HA 0.007 4.277 4.320 -0.085 0.000 0.199 92 K C 0.429 176.972 176.600 -0.096 0.000 1.047 92 K CA -0.086 56.188 56.287 -0.023 0.000 0.976 92 K CB -0.170 32.316 32.500 -0.023 0.000 0.765 92 K HN 0.011 nan 8.250 nan 0.000 0.474 93 N N 2.709 121.313 118.700 -0.161 0.000 2.276 93 N HA -0.141 4.548 4.740 -0.085 0.000 0.279 93 N C 0.529 175.833 175.510 -0.343 0.000 1.379 93 N CA 0.312 53.135 53.050 -0.380 0.000 0.886 93 N CB 0.390 38.427 38.487 -0.749 0.000 1.199 93 N HN 0.120 nan 8.380 nan 0.000 0.493 94 E N 1.706 121.716 120.200 -0.316 0.000 2.130 94 E HA -0.231 4.069 4.350 -0.085 0.000 0.196 94 E C 1.097 177.523 176.600 -0.289 0.000 0.998 94 E CA 1.737 57.983 56.400 -0.255 0.000 0.806 94 E CB 0.035 29.591 29.700 -0.239 0.000 0.738 94 E HN 0.712 nan 8.360 nan 0.000 0.459 95 T N 0.675 114.978 114.554 -0.419 0.000 2.777 95 T HA -0.101 4.198 4.350 -0.085 0.000 0.266 95 T C 1.470 176.032 174.700 -0.230 0.000 1.040 95 T CA 0.851 62.713 62.100 -0.397 0.000 1.141 95 T CB -0.222 68.360 68.868 -0.476 0.000 0.868 95 T HN 0.062 nan 8.240 nan 0.000 0.444 96 F N 1.618 121.422 119.950 -0.243 0.000 2.075 96 F HA -0.026 4.450 4.527 -0.085 0.000 0.297 96 F C 2.711 178.422 175.800 -0.148 0.000 1.113 96 F CA 0.630 58.513 58.000 -0.196 0.000 1.218 96 F CB -1.333 37.517 39.000 -0.249 0.000 0.984 96 F HN 0.056 nan 8.300 nan 0.000 0.472 97 Q N 0.370 120.195 119.800 0.042 0.000 2.096 97 Q HA -0.154 4.136 4.340 -0.085 0.000 0.204 97 Q C 2.343 178.321 176.000 -0.036 0.000 0.982 97 Q CA 2.204 58.001 55.803 -0.010 0.000 0.850 97 Q CB -0.586 28.126 28.738 -0.044 0.000 0.901 97 Q HN 0.244 nan 8.270 nan 0.000 0.422 98 S N -0.476 115.177 115.700 -0.078 0.000 2.399 98 S HA -0.099 4.320 4.470 -0.085 0.000 0.231 98 S C 1.760 176.334 174.600 -0.044 0.000 1.022 98 S CA 0.915 59.063 58.200 -0.087 0.000 0.983 98 S CB -0.326 62.775 63.200 -0.165 0.000 0.803 98 S HN 0.564 nan 8.310 nan 0.000 0.480 99 A N 0.756 123.564 122.820 -0.020 0.000 1.975 99 A HA 0.187 4.457 4.320 -0.085 0.000 0.215 99 A C 1.992 179.586 177.584 0.017 0.000 1.170 99 A CA 0.553 52.602 52.037 0.021 0.000 0.656 99 A CB -0.415 18.615 19.000 0.051 0.000 0.821 99 A HN 0.459 nan 8.150 nan 0.000 0.449 100 I N -0.528 120.047 120.570 0.009 0.000 2.315 100 I HA -0.222 3.897 4.170 -0.085 0.000 0.248 100 I C 2.483 178.598 176.117 -0.004 0.000 1.117 100 I CA 1.517 62.816 61.300 -0.003 0.000 1.404 100 I CB -0.110 37.884 38.000 -0.009 0.000 1.071 100 I HN 0.371 nan 8.210 nan 0.000 0.419 101 K N 0.853 121.249 120.400 -0.007 0.000 2.001 101 K HA -0.225 4.045 4.320 -0.085 0.000 0.214 101 K C 2.212 178.813 176.600 0.003 0.000 1.050 101 K CA 2.284 58.566 56.287 -0.007 0.000 0.934 101 K CB -0.079 32.411 32.500 -0.017 0.000 0.718 101 K HN 0.189 nan 8.250 nan 0.000 0.443 102 S N 0.585 116.291 115.700 0.010 0.000 2.372 102 S HA -0.181 4.238 4.470 -0.085 0.000 0.227 102 S C 2.042 176.658 174.600 0.028 0.000 1.044 102 S CA 1.688 59.902 58.200 0.023 0.000 1.050 102 S CB -0.569 62.653 63.200 0.038 0.000 0.901 102 S HN 0.183 nan 8.310 nan 0.000 0.447 103 V N 2.580 122.510 119.914 0.027 0.000 2.252 103 V HA -0.252 3.817 4.120 -0.085 0.000 0.249 103 V C 2.508 178.614 176.094 0.020 0.000 1.056 103 V CA 1.742 64.059 62.300 0.029 0.000 1.022 103 V CB -0.645 31.189 31.823 0.019 0.000 0.641 103 V HN 0.440 nan 8.190 nan 0.000 0.445 104 K N 0.661 121.067 120.400 0.009 0.000 2.009 104 K HA -0.227 4.043 4.320 -0.085 0.000 0.210 104 K C 2.093 178.699 176.600 0.010 0.000 1.049 104 K CA 2.048 58.338 56.287 0.005 0.000 0.929 104 K CB -0.434 32.065 32.500 -0.002 0.000 0.714 104 K HN 0.829 nan 8.250 nan 0.000 0.440 105 E N 0.614 120.821 120.200 0.011 0.000 2.358 105 E HA -0.098 4.202 4.350 -0.085 0.000 0.195 105 E C 1.557 178.169 176.600 0.021 0.000 1.010 105 E CA 0.831 57.240 56.400 0.014 0.000 0.856 105 E CB 0.075 29.782 29.700 0.011 0.000 0.795 105 E HN -0.038 nan 8.360 nan 0.000 0.504 106 K N 0.119 120.535 120.400 0.027 0.000 2.379 106 K HA 0.156 4.426 4.320 -0.085 0.000 0.194 106 K C 1.032 177.654 176.600 0.038 0.000 1.031 106 K CA 0.716 57.024 56.287 0.035 0.000 1.037 106 K CB 0.455 32.982 32.500 0.044 0.000 0.824 106 K HN 0.296 nan 8.250 nan 0.000 0.516 107 G N 1.315 110.135 108.800 0.033 0.000 2.160 107 G HA2 -0.307 3.602 3.960 -0.085 0.000 0.251 107 G HA3 -0.307 3.602 3.960 -0.085 0.000 0.251 107 G C 0.363 175.291 174.900 0.048 0.000 1.008 107 G CA 0.895 46.015 45.100 0.034 0.000 0.724 107 G HN 0.445 nan 8.290 nan 0.000 0.514 108 T N -2.495 112.093 114.554 0.057 0.000 2.893 108 T HA 0.862 5.161 4.350 -0.085 0.000 0.281 108 T C 0.598 175.353 174.700 0.091 0.000 1.027 108 T CA 0.272 62.422 62.100 0.084 0.000 0.953 108 T CB 1.884 70.808 68.868 0.095 0.000 1.434 108 T HN 1.635 nan 8.240 nan 0.000 0.597 109 A N -0.028 122.878 122.820 0.143 0.000 2.294 109 A HA 0.725 4.994 4.320 -0.085 0.000 0.330 109 A C -0.819 176.830 177.584 0.108 0.000 1.133 109 A CA -0.799 51.319 52.037 0.134 0.000 0.836 109 A CB 0.621 19.780 19.000 0.265 0.000 1.190 109 A HN 0.798 nan 8.150 nan 0.000 0.492 110 L N 1.772 122.987 121.223 -0.013 0.000 2.307 110 L HA 0.466 4.755 4.340 -0.085 0.000 0.284 110 L C -0.593 176.220 176.870 -0.095 0.000 1.023 110 L CA 0.008 54.841 54.840 -0.012 0.000 0.810 110 L CB 0.911 42.934 42.059 -0.061 0.000 1.231 110 L HN 0.716 nan 8.230 nan 0.000 0.423 111 H N 5.467 124.551 119.070 0.024 0.000 2.469 111 H HA 0.436 4.941 4.556 -0.085 0.000 0.342 111 H C -1.144 174.153 175.328 -0.051 0.000 1.115 111 H CA -0.824 55.272 56.048 0.080 0.000 1.204 111 H CB 2.175 32.012 29.762 0.125 0.000 1.492 111 H HN 0.364 nan 8.280 nan 0.000 0.499 112 L N 4.993 126.295 121.223 0.131 0.000 2.280 112 L HA 0.306 4.595 4.340 -0.085 0.000 0.287 112 L C -0.579 176.408 176.870 0.195 0.000 1.023 112 L CA -0.331 54.560 54.840 0.086 0.000 0.819 112 L CB 0.143 42.232 42.059 0.049 0.000 1.212 112 L HN 0.495 nan 8.230 nan 0.000 0.420 113 F N 1.249 121.178 119.950 -0.035 0.000 2.601 113 F HA 0.983 5.460 4.527 -0.085 0.000 0.309 113 F C 0.031 175.379 175.800 -0.753 0.000 1.089 113 F CA -0.607 57.125 58.000 -0.448 0.000 0.940 113 F CB 2.193 40.779 39.000 -0.690 0.000 1.273 113 F HN 0.665 nan 8.300 nan 0.000 0.450 114 G N 1.645 109.948 108.800 -0.827 0.000 2.336 114 G HA2 0.350 4.259 3.960 -0.085 0.000 0.300 114 G HA3 0.350 4.259 3.960 -0.085 0.000 0.300 114 G C -2.538 172.154 174.900 -0.348 0.000 1.375 114 G CA -1.193 43.496 45.100 -0.685 0.000 0.885 114 G HN 1.007 nan 8.290 nan 0.000 0.599 115 L N 1.008 122.235 121.223 0.007 0.000 2.500 115 L HA 0.377 4.667 4.340 -0.085 0.000 0.272 115 L C 0.718 177.672 176.870 0.140 0.000 1.149 115 L CA -0.496 54.431 54.840 0.145 0.000 0.897 115 L CB 0.477 42.588 42.059 0.086 0.000 1.178 115 L HN 0.509 nan 8.230 nan 0.000 0.473 116 L N 6.482 127.789 121.223 0.141 0.000 2.395 116 L HA 0.318 4.607 4.340 -0.085 0.000 0.268 116 L C -0.207 176.526 176.870 -0.228 0.000 1.223 116 L CA 0.471 55.366 54.840 0.092 0.000 1.093 116 L CB -1.159 41.035 42.059 0.224 0.000 1.349 116 L HN 0.994 nan 8.230 nan 0.000 0.427 117 S N 1.144 116.582 115.700 -0.437 0.000 2.627 117 S HA 0.219 4.638 4.470 -0.085 0.000 0.268 117 S C -0.215 173.932 174.600 -0.755 0.000 1.130 117 S CA -0.574 57.001 58.200 -1.041 0.000 0.819 117 S CB 1.258 63.923 63.200 -0.891 0.000 1.100 117 S HN 0.425 nan 8.310 nan 0.000 0.465 118 D N 0.016 119.995 120.400 -0.702 0.000 2.336 118 D HA 0.228 4.818 4.640 -0.085 0.000 0.228 118 D C 1.462 177.525 176.300 -0.394 0.000 1.120 118 D CA 0.382 53.996 54.000 -0.644 0.000 0.839 118 D CB -0.599 40.082 40.800 -0.199 0.000 0.932 118 D HN 0.723 nan 8.370 nan 0.000 0.509 119 G N 0.670 109.316 108.800 -0.255 0.000 2.432 119 G HA2 0.036 3.945 3.960 -0.085 0.000 0.219 119 G HA3 0.036 3.945 3.960 -0.085 0.000 0.219 119 G C 1.459 176.372 174.900 0.022 0.000 1.135 119 G CA 0.486 45.547 45.100 -0.066 0.000 0.767 119 G HN 0.779 nan 8.290 nan 0.000 0.550 120 G N -1.371 107.468 108.800 0.064 0.000 2.153 120 G HA2 -0.278 3.631 3.960 -0.085 0.000 0.252 120 G HA3 -0.278 3.631 3.960 -0.085 0.000 0.252 120 G C 0.959 176.046 174.900 0.311 0.000 0.994 120 G CA 0.746 46.005 45.100 0.264 0.000 0.698 120 G HN 0.635 nan 8.290 nan 0.000 0.521 121 V N -0.595 119.403 119.914 0.139 0.000 2.490 121 V HA 0.125 4.194 4.120 -0.085 0.000 0.238 121 V C 2.079 177.991 176.094 -0.302 0.000 1.056 121 V CA 1.823 64.112 62.300 -0.018 0.000 1.075 121 V CB -0.289 31.465 31.823 -0.114 0.000 0.746 121 V HN 0.503 nan 8.190 nan 0.000 0.479 122 H N -0.240 118.648 119.070 -0.304 0.000 2.604 122 H HA 0.346 4.852 4.556 -0.084 0.000 0.273 122 H C 0.914 175.593 175.328 -1.082 0.000 0.971 122 H CA 0.981 56.663 56.048 -0.609 0.000 1.249 122 H CB 1.035 30.611 29.762 -0.311 0.000 1.449 122 H HN 0.566 nan 8.280 nan 0.000 0.512 123 S N -0.653 114.718 115.700 -0.548 0.000 2.672 123 S HA 0.402 4.821 4.470 -0.085 0.000 0.271 123 S C -1.463 173.269 174.600 0.219 0.000 1.171 123 S CA -0.938 57.165 58.200 -0.162 0.000 0.817 123 S CB 3.145 66.382 63.200 0.061 0.000 1.150 123 S HN 0.378 nan 8.310 nan 0.000 0.478 124 H N 0.263 119.396 119.070 0.104 0.000 2.856 124 H HA 0.478 4.983 4.556 -0.084 0.000 0.355 124 H C 1.248 176.383 175.328 -0.322 0.000 1.079 124 H CA -0.535 55.383 56.048 -0.218 0.000 1.240 124 H CB 1.650 31.104 29.762 -0.514 0.000 1.701 124 H HN 0.827 nan 8.280 nan 0.000 0.527 125 M N 1.954 121.351 119.600 -0.340 0.000 2.149 125 M HA -0.134 4.295 4.480 -0.085 0.000 0.261 125 M C 0.907 176.600 176.300 -1.012 0.000 1.064 125 M CA 1.642 56.579 55.300 -0.605 0.000 1.102 125 M CB -0.323 31.897 32.600 -0.634 0.000 1.369 125 M HN 0.404 nan 8.290 nan 0.000 0.408 126 N N 0.629 118.993 118.700 -0.560 0.000 2.184 126 N HA -0.184 4.506 4.740 -0.085 0.000 0.190 126 N C 1.513 176.870 175.510 -0.255 0.000 1.011 126 N CA 1.548 54.346 53.050 -0.419 0.000 0.867 126 N CB -0.699 37.681 38.487 -0.179 0.000 0.993 126 N HN 0.573 nan 8.380 nan 0.000 0.433 127 H N -0.052 118.847 119.070 -0.285 0.000 2.353 127 H HA -0.012 4.493 4.556 -0.085 0.000 0.300 127 H C 2.057 177.176 175.328 -0.349 0.000 1.090 127 H CA 0.869 56.766 56.048 -0.253 0.000 1.327 127 H CB -0.413 29.360 29.762 0.019 0.000 1.383 127 H HN 0.248 nan 8.280 nan 0.000 0.508 128 M N 0.034 119.308 119.600 -0.544 0.000 2.175 128 M HA -0.142 4.287 4.480 -0.085 0.000 0.264 128 M C 1.393 177.611 176.300 -0.136 0.000 1.063 128 M CA 1.358 56.290 55.300 -0.614 0.000 1.119 128 M CB -0.327 31.654 32.600 -1.032 0.000 1.377 128 M HN 0.022 nan 8.290 nan 0.000 0.415 129 F N 1.218 121.046 119.950 -0.202 0.000 2.065 129 F HA -0.165 4.311 4.527 -0.085 0.000 0.298 129 F C 2.921 178.641 175.800 -0.133 0.000 1.112 129 F CA 1.341 59.261 58.000 -0.134 0.000 1.212 129 F CB -1.996 36.952 39.000 -0.087 0.000 0.975 129 F HN 0.272 nan 8.300 nan 0.000 0.476 130 A N 0.261 123.092 122.820 0.018 0.000 1.940 130 A HA -0.152 4.118 4.320 -0.085 0.000 0.219 130 A C 2.376 179.972 177.584 0.020 0.000 1.176 130 A CA 1.508 53.484 52.037 -0.102 0.000 0.631 130 A CB -1.184 17.509 19.000 -0.512 0.000 0.814 130 A HN 0.406 nan 8.150 nan 0.000 0.446 131 L N -0.764 120.469 121.223 0.017 0.000 2.083 131 L HA -0.169 4.120 4.340 -0.085 0.000 0.209 131 L C 2.543 179.378 176.870 -0.059 0.000 1.083 131 L CA 0.899 55.717 54.840 -0.037 0.000 0.752 131 L CB -0.484 41.508 42.059 -0.112 0.000 0.899 131 L HN 0.379 nan 8.230 nan 0.000 0.433 132 L N -0.622 120.579 121.223 -0.037 0.000 2.056 132 L HA -0.199 4.091 4.340 -0.085 0.000 0.207 132 L C 2.843 179.684 176.870 -0.048 0.000 1.078 132 L CA 1.294 56.103 54.840 -0.052 0.000 0.749 132 L CB -0.376 41.659 42.059 -0.040 0.000 0.901 132 L HN 0.233 nan 8.230 nan 0.000 0.433 133 R N -0.374 120.112 120.500 -0.023 0.000 2.096 133 R HA -0.165 4.125 4.340 -0.085 0.000 0.235 133 R C 2.253 178.548 176.300 -0.009 0.000 1.127 133 R CA 1.144 57.233 56.100 -0.018 0.000 0.968 133 R CB -0.227 30.070 30.300 -0.006 0.000 0.861 133 R HN 0.332 nan 8.270 nan 0.000 0.440 134 L N 0.060 121.285 121.223 0.003 0.000 2.023 134 L HA -0.086 4.203 4.340 -0.085 0.000 0.205 134 L C 2.381 179.237 176.870 -0.024 0.000 1.073 134 L CA 1.326 56.172 54.840 0.010 0.000 0.745 134 L CB -0.458 41.611 42.059 0.017 0.000 0.900 134 L HN 0.222 nan 8.230 nan 0.000 0.435 135 A N 0.131 122.919 122.820 -0.053 0.000 1.873 135 A HA -0.290 3.979 4.320 -0.085 0.000 0.218 135 A C 2.430 179.980 177.584 -0.056 0.000 1.193 135 A CA 2.182 54.180 52.037 -0.064 0.000 0.629 135 A CB -1.094 17.851 19.000 -0.090 0.000 0.826 135 A HN 0.590 nan 8.150 nan 0.000 0.447 136 A N -0.454 122.331 122.820 -0.057 0.000 1.908 136 A HA -0.215 4.054 4.320 -0.085 0.000 0.218 136 A C 2.187 179.748 177.584 -0.038 0.000 1.181 136 A CA 2.161 54.165 52.037 -0.054 0.000 0.627 136 A CB -0.499 18.468 19.000 -0.056 0.000 0.818 136 A HN 0.577 nan 8.150 nan 0.000 0.445 137 K N -0.631 119.753 120.400 -0.026 0.000 2.057 137 K HA -0.185 4.084 4.320 -0.085 0.000 0.206 137 K C 1.731 178.321 176.600 -0.016 0.000 1.050 137 K CA 1.741 58.018 56.287 -0.017 0.000 0.935 137 K CB -0.134 32.363 32.500 -0.004 0.000 0.715 137 K HN 0.312 nan 8.250 nan 0.000 0.439 138 E N -0.357 119.832 120.200 -0.018 0.000 2.478 138 E HA -0.005 4.294 4.350 -0.085 0.000 0.198 138 E C 0.427 177.013 176.600 -0.023 0.000 1.046 138 E CA 0.824 57.214 56.400 -0.018 0.000 0.870 138 E CB 0.026 29.716 29.700 -0.017 0.000 0.818 138 E HN 0.588 nan 8.360 nan 0.000 0.527 139 G N 0.290 109.073 108.800 -0.029 0.000 2.204 139 G HA2 -0.237 3.673 3.960 -0.085 0.000 0.244 139 G HA3 -0.237 3.673 3.960 -0.085 0.000 0.244 139 G C 0.192 175.070 174.900 -0.037 0.000 1.062 139 G CA 0.184 45.266 45.100 -0.031 0.000 0.798 139 G HN 0.524 nan 8.290 nan 0.000 0.496 140 V N -2.444 117.441 119.914 -0.048 0.000 2.488 140 V HA 0.618 4.687 4.120 -0.085 0.000 0.277 140 V C 1.298 177.348 176.094 -0.074 0.000 1.046 140 V CA 0.478 62.744 62.300 -0.057 0.000 0.986 140 V CB 1.422 33.206 31.823 -0.065 0.000 0.989 140 V HN 0.379 nan 8.190 nan 0.000 0.475 141 E N 2.901 123.064 120.200 -0.061 0.000 2.072 141 E HA -0.022 4.277 4.350 -0.085 0.000 0.191 141 E C 0.256 176.788 176.600 -0.113 0.000 0.985 141 E CA 1.245 57.606 56.400 -0.065 0.000 0.801 141 E CB 0.129 29.809 29.700 -0.033 0.000 0.750 141 E HN 0.748 nan 8.360 nan 0.000 0.452 142 K N 0.648 120.962 120.400 -0.143 0.000 2.463 142 K HA 0.436 4.706 4.320 -0.085 0.000 0.255 142 K C -1.524 174.818 176.600 -0.431 0.000 0.942 142 K CA -0.429 55.682 56.287 -0.293 0.000 0.814 142 K CB 2.885 35.307 32.500 -0.131 0.000 1.122 142 K HN -0.195 nan 8.250 nan 0.000 0.425 143 V N 4.153 123.667 119.914 -0.666 0.000 2.482 143 V HA 0.353 4.422 4.120 -0.085 0.000 0.295 143 V C -1.365 174.270 176.094 -0.766 0.000 1.026 143 V CA -0.939 61.023 62.300 -0.562 0.000 0.856 143 V CB 0.720 32.354 31.823 -0.315 0.000 1.001 143 V HN 0.623 nan 8.190 nan 0.000 0.424 144 Y N 4.359 124.484 120.300 -0.293 0.000 2.409 144 Y HA 0.678 5.178 4.550 -0.084 0.000 0.339 144 Y C 0.204 175.968 175.900 -0.227 0.000 1.033 144 Y CA -0.844 57.082 58.100 -0.289 0.000 1.094 144 Y CB 1.864 40.116 38.460 -0.346 0.000 1.210 144 Y HN 0.441 nan 8.280 nan 0.000 0.456 145 I N 3.897 124.356 120.570 -0.185 0.000 2.339 145 I HA 0.231 4.350 4.170 -0.085 0.000 0.290 145 I C -0.573 175.358 176.117 -0.309 0.000 0.994 145 I CA -0.664 60.475 61.300 -0.268 0.000 1.191 145 I CB 0.838 38.444 38.000 -0.656 0.000 1.343 145 I HN 0.591 nan 8.210 nan 0.000 0.458 146 H N 6.116 125.216 119.070 0.050 0.000 2.690 146 H HA 0.353 4.858 4.556 -0.085 0.000 0.280 146 H C 0.057 175.381 175.328 -0.007 0.000 1.138 146 H CA -0.637 55.455 56.048 0.073 0.000 1.241 146 H CB 1.145 30.943 29.762 0.061 0.000 1.394 146 H HN 0.693 nan 8.280 nan 0.000 0.489 147 A N 4.558 127.539 122.820 0.268 0.000 2.505 147 A HA 0.099 4.369 4.320 -0.085 0.000 0.271 147 A C -0.376 177.461 177.584 0.422 0.000 1.112 147 A CA 0.065 52.311 52.037 0.347 0.000 0.781 147 A CB -0.620 18.697 19.000 0.529 0.000 1.059 147 A HN 0.373 nan 8.150 nan 0.000 0.508 148 F N 3.279 123.327 119.950 0.163 0.000 2.390 148 F HA 0.344 4.821 4.527 -0.085 0.000 0.361 148 F C 0.398 176.250 175.800 0.087 0.000 1.124 148 F CA -1.134 56.919 58.000 0.088 0.000 1.149 148 F CB 0.476 39.496 39.000 0.033 0.000 1.160 148 F HN 0.364 nan 8.300 nan 0.000 0.501 149 L N 3.448 124.828 121.223 0.262 0.000 2.350 149 L HA 0.231 4.520 4.340 -0.085 0.000 0.275 149 L C 0.999 177.930 176.870 0.102 0.000 1.099 149 L CA -0.288 54.658 54.840 0.177 0.000 0.808 149 L CB 0.958 43.123 42.059 0.178 0.000 1.149 149 L HN 0.474 nan 8.230 nan 0.000 0.442 150 D N 1.368 121.812 120.400 0.074 0.000 2.373 150 D HA 0.115 4.704 4.640 -0.085 0.000 0.265 150 D C 1.395 177.702 176.300 0.012 0.000 1.316 150 D CA 1.166 55.179 54.000 0.022 0.000 1.005 150 D CB 0.209 41.000 40.800 -0.015 0.000 0.936 150 D HN 0.696 nan 8.370 nan 0.000 0.299 151 G N 0.311 109.140 108.800 0.048 0.000 2.212 151 G HA2 -0.327 3.582 3.960 -0.085 0.000 0.266 151 G HA3 -0.327 3.582 3.960 -0.085 0.000 0.266 151 G C 1.326 176.222 174.900 -0.008 0.000 0.978 151 G CA 0.898 46.014 45.100 0.028 0.000 0.632 151 G HN 0.451 nan 8.290 nan 0.000 0.537 152 R N -0.544 119.953 120.500 -0.006 0.000 2.140 152 R HA 0.119 4.408 4.340 -0.085 0.000 0.200 152 R C 1.363 177.685 176.300 0.036 0.000 1.069 152 R CA 0.701 56.804 56.100 0.004 0.000 1.088 152 R CB 0.111 30.411 30.300 0.001 0.000 1.012 152 R HN 0.256 nan 8.270 nan 0.000 0.500 153 D N 0.634 121.062 120.400 0.047 0.000 2.347 153 D HA -0.011 4.578 4.640 -0.085 0.000 0.213 153 D C 0.777 177.107 176.300 0.049 0.000 0.985 153 D CA 0.558 54.590 54.000 0.054 0.000 0.879 153 D CB 0.507 41.347 40.800 0.066 0.000 0.919 153 D HN 0.109 nan 8.370 nan 0.000 0.526 154 V N -3.377 116.573 119.914 0.060 0.000 3.164 154 V HA 0.807 4.876 4.120 -0.085 0.000 0.313 154 V C 0.742 176.885 176.094 0.081 0.000 1.188 154 V CA -1.030 61.328 62.300 0.097 0.000 1.058 154 V CB 0.729 32.668 31.823 0.193 0.000 1.110 154 V HN -0.017 nan 8.190 nan 0.000 0.453 155 G N 0.855 109.703 108.800 0.080 0.000 2.464 155 G HA2 0.306 4.215 3.960 -0.085 0.000 0.231 155 G HA3 0.306 4.215 3.960 -0.085 0.000 0.231 155 G C -1.016 173.911 174.900 0.045 0.000 1.267 155 G CA 0.065 45.191 45.100 0.043 0.000 0.863 155 G HN 0.824 nan 8.290 nan 0.000 0.559 156 P HA 0.016 nan 4.420 nan 0.000 0.233 156 P C 0.357 177.633 177.300 -0.040 0.000 1.167 156 P CA 1.036 64.126 63.100 -0.017 0.000 0.770 156 P CB 0.455 32.124 31.700 -0.052 0.000 0.837 157 K N 0.165 120.532 120.400 -0.055 0.000 2.954 157 K HA 0.250 4.519 4.320 -0.085 0.000 0.171 157 K C 0.055 176.723 176.600 0.114 0.000 1.079 157 K CA 0.000 56.272 56.287 -0.025 0.000 0.908 157 K CB 0.602 32.937 32.500 -0.276 0.000 1.142 157 K HN -0.021 nan 8.250 nan 0.000 0.613 158 T N -3.834 110.817 114.554 0.162 0.000 3.328 158 T HA 0.153 4.452 4.350 -0.085 0.000 0.305 158 T C 1.429 176.175 174.700 0.076 0.000 0.939 158 T CA -0.047 62.085 62.100 0.053 0.000 0.950 158 T CB 0.659 69.535 68.868 0.013 0.000 1.182 158 T HN 0.152 nan 8.240 nan 0.000 0.545 159 A N 1.363 124.320 122.820 0.229 0.000 2.015 159 A HA -0.010 4.259 4.320 -0.085 0.000 0.219 159 A C 2.327 179.984 177.584 0.122 0.000 1.163 159 A CA 1.503 53.709 52.037 0.282 0.000 0.646 159 A CB -0.503 18.624 19.000 0.211 0.000 0.806 159 A HN 0.418 nan 8.150 nan 0.000 0.448 160 Q N 0.618 120.412 119.800 -0.010 0.000 2.083 160 Q HA -0.112 4.177 4.340 -0.085 0.000 0.198 160 Q C 2.298 178.250 176.000 -0.081 0.000 0.969 160 Q CA 2.144 57.897 55.803 -0.085 0.000 0.838 160 Q CB -0.478 28.183 28.738 -0.128 0.000 0.900 160 Q HN 0.721 nan 8.270 nan 0.000 0.436 161 S N -1.072 114.539 115.700 -0.150 0.000 2.402 161 S HA -0.217 4.203 4.470 -0.085 0.000 0.233 161 S C 1.796 176.282 174.600 -0.191 0.000 1.030 161 S CA 1.356 59.421 58.200 -0.226 0.000 1.003 161 S CB -0.683 62.293 63.200 -0.374 0.000 0.813 161 S HN 0.566 nan 8.310 nan 0.000 0.477 162 Y N 0.918 121.258 120.300 0.066 0.000 2.269 162 Y HA 0.268 4.767 4.550 -0.085 0.000 0.294 162 Y C 2.379 178.373 175.900 0.158 0.000 1.120 162 Y CA 0.423 58.596 58.100 0.122 0.000 1.159 162 Y CB -0.302 38.228 38.460 0.117 0.000 1.024 162 Y HN 0.203 nan 8.280 nan 0.000 0.532 163 I N 0.263 120.955 120.570 0.202 0.000 2.208 163 I HA -0.322 3.797 4.170 -0.085 0.000 0.245 163 I C 1.746 177.912 176.117 0.081 0.000 1.097 163 I CA 1.418 62.752 61.300 0.056 0.000 1.363 163 I CB -0.327 37.531 38.000 -0.237 0.000 1.051 163 I HN 0.215 nan 8.210 nan 0.000 0.413 164 D N 1.050 121.472 120.400 0.037 0.000 2.084 164 D HA -0.175 4.414 4.640 -0.085 0.000 0.194 164 D C 2.310 178.643 176.300 0.054 0.000 0.990 164 D CA 1.738 55.750 54.000 0.021 0.000 0.826 164 D CB -0.372 40.419 40.800 -0.015 0.000 0.971 164 D HN 0.352 nan 8.370 nan 0.000 0.453 165 A N 0.259 123.142 122.820 0.105 0.000 1.978 165 A HA -0.193 4.076 4.320 -0.085 0.000 0.220 165 A C 2.339 179.947 177.584 0.041 0.000 1.170 165 A CA 2.234 54.342 52.037 0.118 0.000 0.636 165 A CB -0.865 18.310 19.000 0.291 0.000 0.810 165 A HN 0.258 nan 8.150 nan 0.000 0.448 166 T N 0.580 115.263 114.554 0.215 0.000 2.770 166 T HA -0.111 4.189 4.350 -0.085 0.000 0.263 166 T C 1.827 176.569 174.700 0.070 0.000 1.039 166 T CA 1.300 63.526 62.100 0.211 0.000 1.142 166 T CB -0.385 68.807 68.868 0.539 0.000 0.868 166 T HN 0.518 nan 8.240 nan 0.000 0.435 167 N N 1.248 120.023 118.700 0.126 0.000 2.104 167 N HA -0.126 4.563 4.740 -0.085 0.000 0.190 167 N C 1.901 177.395 175.510 -0.027 0.000 1.024 167 N CA 1.314 54.404 53.050 0.067 0.000 0.853 167 N CB -0.446 38.077 38.487 0.060 0.000 1.008 167 N HN 0.616 nan 8.380 nan 0.000 0.424 168 E N 0.970 121.133 120.200 -0.061 0.000 2.070 168 E HA -0.151 4.149 4.350 -0.085 0.000 0.197 168 E C 1.663 178.163 176.600 -0.166 0.000 1.004 168 E CA 1.420 57.758 56.400 -0.103 0.000 0.805 168 E CB -0.036 29.602 29.700 -0.104 0.000 0.744 168 E HN 0.060 nan 8.360 nan 0.000 0.451 169 V N 0.769 120.511 119.914 -0.288 0.000 2.626 169 V HA -0.197 3.872 4.120 -0.085 0.000 0.252 169 V C 2.302 178.273 176.094 -0.205 0.000 1.067 169 V CA 1.553 63.637 62.300 -0.360 0.000 1.081 169 V CB -0.411 30.946 31.823 -0.776 0.000 0.686 169 V HN 0.347 nan 8.190 nan 0.000 0.468 170 I N -0.759 119.727 120.570 -0.140 0.000 2.252 170 I HA -0.159 3.960 4.170 -0.085 0.000 0.245 170 I C 2.635 178.708 176.117 -0.073 0.000 1.102 170 I CA 1.231 62.478 61.300 -0.088 0.000 1.385 170 I CB -0.404 37.571 38.000 -0.041 0.000 1.064 170 I HN 0.178 nan 8.210 nan 0.000 0.414 171 K N 1.144 121.505 120.400 -0.065 0.000 2.032 171 K HA -0.232 4.037 4.320 -0.085 0.000 0.209 171 K C 1.935 178.499 176.600 -0.060 0.000 1.048 171 K CA 2.033 58.288 56.287 -0.054 0.000 0.927 171 K CB -0.382 32.090 32.500 -0.047 0.000 0.712 171 K HN 0.570 nan 8.250 nan 0.000 0.441 172 E N -0.622 119.531 120.200 -0.078 0.000 2.208 172 E HA -0.084 4.215 4.350 -0.085 0.000 0.193 172 E C 1.429 177.989 176.600 -0.068 0.000 0.988 172 E CA 1.085 57.443 56.400 -0.071 0.000 0.828 172 E CB -0.072 29.578 29.700 -0.082 0.000 0.763 172 E HN -0.008 nan 8.360 nan 0.000 0.478 173 T N -1.013 113.494 114.554 -0.079 0.000 3.040 173 T HA 0.217 4.517 4.350 -0.085 0.000 0.252 173 T C 1.272 175.932 174.700 -0.067 0.000 1.064 173 T CA 0.966 63.022 62.100 -0.074 0.000 1.110 173 T CB 0.267 69.082 68.868 -0.089 0.000 0.921 173 T HN 0.544 nan 8.240 nan 0.000 0.480 174 G N 1.086 109.846 108.800 -0.067 0.000 2.284 174 G HA2 -0.258 3.651 3.960 -0.085 0.000 0.247 174 G HA3 -0.258 3.651 3.960 -0.085 0.000 0.247 174 G C 0.362 175.216 174.900 -0.076 0.000 1.012 174 G CA 0.437 45.500 45.100 -0.062 0.000 0.618 174 G HN 1.042 nan 8.290 nan 0.000 0.521 175 V N -2.111 117.747 119.914 -0.094 0.000 2.881 175 V HA 1.026 5.096 4.120 -0.085 0.000 0.316 175 V C 0.474 176.482 176.094 -0.143 0.000 1.070 175 V CA -0.173 62.051 62.300 -0.127 0.000 0.976 175 V CB 1.570 33.311 31.823 -0.137 0.000 1.038 175 V HN 2.286 nan 8.190 nan 0.000 0.446 176 G N 1.592 110.276 108.800 -0.194 0.000 2.931 176 G HA2 0.317 4.226 3.960 -0.085 0.000 0.675 176 G HA3 0.317 4.226 3.960 -0.085 0.000 0.675 176 G C -1.248 173.552 174.900 -0.168 0.000 1.339 176 G CA -0.176 44.801 45.100 -0.204 0.000 0.866 176 G HN 1.350 nan 8.290 nan 0.000 0.616 177 Q N 0.892 120.576 119.800 -0.193 0.000 2.331 177 Q HA 0.483 4.772 4.340 -0.085 0.000 0.249 177 Q C -0.927 175.076 176.000 0.005 0.000 0.913 177 Q CA -0.856 54.927 55.803 -0.035 0.000 0.874 177 Q CB 1.120 29.863 28.738 0.008 0.000 1.384 177 Q HN 0.540 nan 8.270 nan 0.000 0.427 178 F N 2.050 122.024 119.950 0.040 0.000 2.571 178 F HA 0.149 4.625 4.527 -0.085 0.000 0.384 178 F C 1.010 176.822 175.800 0.021 0.000 1.058 178 F CA 1.133 59.148 58.000 0.025 0.000 1.200 178 F CB 1.081 40.099 39.000 0.030 0.000 1.077 178 F HN 0.760 nan 8.300 nan 0.000 0.558 179 A N 2.266 125.124 122.820 0.065 0.000 2.138 179 A HA 0.311 4.580 4.320 -0.085 0.000 0.203 179 A C 0.477 178.072 177.584 0.017 0.000 1.286 179 A CA 0.277 52.301 52.037 -0.020 0.000 0.929 179 A CB 0.381 19.269 19.000 -0.188 0.000 0.975 179 A HN 0.584 nan 8.150 nan 0.000 0.480 180 T N 0.237 114.809 114.554 0.030 0.000 2.993 180 T HA 0.525 4.824 4.350 -0.085 0.000 0.312 180 T C -1.456 173.401 174.700 0.263 0.000 1.115 180 T CA -0.182 62.036 62.100 0.198 0.000 1.027 180 T CB 1.517 70.624 68.868 0.398 0.000 1.116 180 T HN 0.679 nan 8.240 nan 0.000 0.464 181 I N 1.007 121.717 120.570 0.234 0.000 2.436 181 I HA 0.885 5.004 4.170 -0.085 0.000 0.289 181 I C -0.811 175.430 176.117 0.207 0.000 1.010 181 I CA 0.051 61.493 61.300 0.237 0.000 1.098 181 I CB 2.058 40.152 38.000 0.156 0.000 1.266 181 I HN 0.426 nan 8.210 nan 0.000 0.434 182 S N 4.265 120.119 115.700 0.257 0.000 2.571 182 S HA 0.753 5.172 4.470 -0.085 0.000 0.284 182 S C 0.025 174.743 174.600 0.197 0.000 1.128 182 S CA -0.598 57.711 58.200 0.181 0.000 0.970 182 S CB 1.606 64.876 63.200 0.118 0.000 1.039 182 S HN 1.111 nan 8.310 nan 0.000 0.485 183 G N 1.243 110.169 108.800 0.209 0.000 2.491 183 G HA2 0.226 4.135 3.960 -0.085 0.000 0.238 183 G HA3 0.226 4.135 3.960 -0.085 0.000 0.238 183 G C 0.909 175.865 174.900 0.093 0.000 1.277 183 G CA -0.455 44.755 45.100 0.183 0.000 0.851 183 G HN 0.873 nan 8.290 nan 0.000 0.573 184 R N 1.004 121.513 120.500 0.015 0.000 2.105 184 R HA -0.193 4.096 4.340 -0.085 0.000 0.239 184 R C 1.728 177.933 176.300 -0.158 0.000 1.135 184 R CA 1.714 57.755 56.100 -0.098 0.000 0.967 184 R CB -0.686 29.558 30.300 -0.093 0.000 0.861 184 R HN 0.586 nan 8.270 nan 0.000 0.442 185 Y N 0.138 120.313 120.300 -0.207 0.000 2.315 185 Y HA -0.230 4.269 4.550 -0.085 0.000 0.288 185 Y C 1.481 177.185 175.900 -0.326 0.000 1.154 185 Y CA 1.627 59.576 58.100 -0.252 0.000 1.229 185 Y CB -0.019 38.313 38.460 -0.213 0.000 0.980 185 Y HN 0.082 nan 8.280 nan 0.000 0.540 186 Y N -1.863 118.401 120.300 -0.061 0.000 2.314 186 Y HA -0.161 4.338 4.550 -0.085 0.000 0.294 186 Y C 2.487 178.239 175.900 -0.247 0.000 1.119 186 Y CA 1.181 59.213 58.100 -0.114 0.000 1.179 186 Y CB -0.082 38.348 38.460 -0.050 0.000 1.025 186 Y HN 0.020 nan 8.280 nan 0.000 0.541 187 S N -1.573 113.976 115.700 -0.251 0.000 2.511 187 S HA 0.152 4.571 4.470 -0.085 0.000 0.214 187 S C 1.018 175.336 174.600 -0.469 0.000 0.997 187 S CA 0.060 57.931 58.200 -0.549 0.000 0.908 187 S CB 0.075 62.481 63.200 -1.322 0.000 0.803 187 S HN 0.317 nan 8.310 nan 0.000 0.504 188 M N 2.017 121.381 119.600 -0.393 0.000 2.692 188 M HA 0.315 4.745 4.480 -0.085 0.000 0.372 188 M C -0.481 175.563 176.300 -0.427 0.000 1.192 188 M CA -0.313 54.776 55.300 -0.351 0.000 0.928 188 M CB 0.459 32.865 32.600 -0.323 0.000 1.366 188 M HN 0.097 nan 8.290 nan 0.000 0.517 189 D N 1.883 122.004 120.400 -0.466 0.000 2.506 189 D HA -0.041 4.548 4.640 -0.085 0.000 0.234 189 D C 0.975 177.055 176.300 -0.366 0.000 1.143 189 D CA 0.800 54.503 54.000 -0.496 0.000 0.871 189 D CB 0.810 41.339 40.800 -0.452 0.000 1.190 189 D HN 0.448 nan 8.370 nan 0.000 0.459 190 R N 1.124 121.433 120.500 -0.318 0.000 2.590 190 R HA 0.262 4.551 4.340 -0.085 0.000 0.410 190 R C -0.634 175.552 176.300 -0.190 0.000 1.010 190 R CA -0.437 55.531 56.100 -0.220 0.000 1.155 190 R CB 0.390 30.602 30.300 -0.147 0.000 1.455 190 R HN 0.180 nan 8.270 nan 0.000 0.567 191 D N 1.738 121.998 120.400 -0.234 0.000 2.538 191 D HA 0.109 4.698 4.640 -0.085 0.000 0.231 191 D C -0.361 175.811 176.300 -0.213 0.000 1.229 191 D CA -0.217 53.680 54.000 -0.171 0.000 0.828 191 D CB 0.659 41.386 40.800 -0.121 0.000 1.035 191 D HN 0.072 nan 8.370 nan 0.000 0.495 192 K N 0.661 120.842 120.400 -0.365 0.000 3.117 192 K HA -0.204 4.065 4.320 -0.085 0.000 0.269 192 K C -0.174 176.102 176.600 -0.541 0.000 1.098 192 K CA 0.334 56.305 56.287 -0.527 0.000 0.785 192 K CB -1.857 30.579 32.500 -0.107 0.000 1.242 192 K HN 0.355 nan 8.250 nan 0.000 0.491 193 R N 0.002 120.194 120.500 -0.514 0.000 2.825 193 R HA 0.116 4.406 4.340 -0.085 0.000 0.261 193 R C 0.713 176.856 176.300 -0.262 0.000 1.341 193 R CA -0.233 55.696 56.100 -0.286 0.000 1.353 193 R CB -0.191 29.995 30.300 -0.189 0.000 1.191 193 R HN 0.242 nan 8.270 nan 0.000 0.590 194 W N 0.483 121.794 121.300 0.018 0.000 2.699 194 W HA -0.041 4.568 4.660 -0.085 0.000 0.249 194 W C 1.197 177.629 176.519 -0.145 0.000 1.280 194 W CA 0.077 57.444 57.345 0.037 0.000 1.345 194 W CB 0.364 29.942 29.460 0.197 0.000 1.128 194 W HN 0.452 nan 8.180 nan 0.000 0.642 195 D N -0.098 120.339 120.400 0.062 0.000 2.234 195 D HA -0.056 4.533 4.640 -0.085 0.000 0.205 195 D C 1.941 178.237 176.300 -0.007 0.000 0.962 195 D CA 0.945 54.933 54.000 -0.021 0.000 0.855 195 D CB 0.020 40.829 40.800 0.015 0.000 0.951 195 D HN 0.302 nan 8.370 nan 0.000 0.500 196 R N 0.105 120.618 120.500 0.020 0.000 2.127 196 R HA 0.023 4.312 4.340 -0.085 0.000 0.217 196 R C 2.338 178.707 176.300 0.115 0.000 1.074 196 R CA 0.379 56.551 56.100 0.120 0.000 0.991 196 R CB 0.063 30.335 30.300 -0.047 0.000 0.895 196 R HN 0.020 nan 8.270 nan 0.000 0.450 197 V N 1.081 121.004 119.914 0.015 0.000 2.488 197 V HA -0.168 3.902 4.120 -0.085 0.000 0.246 197 V C 2.230 178.344 176.094 0.033 0.000 1.046 197 V CA 1.568 63.910 62.300 0.070 0.000 1.053 197 V CB -0.369 31.588 31.823 0.224 0.000 0.679 197 V HN 0.330 nan 8.190 nan 0.000 0.458 198 E N 0.757 120.768 120.200 -0.315 0.000 2.049 198 E HA -0.323 3.977 4.350 -0.085 0.000 0.198 198 E C 2.316 178.838 176.600 -0.129 0.000 1.007 198 E CA 1.951 57.949 56.400 -0.669 0.000 0.809 198 E CB -0.138 28.951 29.700 -1.019 0.000 0.749 198 E HN 0.522 nan 8.360 nan 0.000 0.450 199 K N 0.154 120.510 120.400 -0.074 0.000 2.044 199 K HA -0.223 4.046 4.320 -0.085 0.000 0.210 199 K C 2.392 178.983 176.600 -0.016 0.000 1.049 199 K CA 1.637 57.901 56.287 -0.038 0.000 0.927 199 K CB -0.465 32.002 32.500 -0.054 0.000 0.713 199 K HN 0.325 nan 8.250 nan 0.000 0.443 200 C N 0.289 119.601 119.300 0.020 0.000 2.429 200 C HA -0.137 4.273 4.460 -0.085 0.000 0.277 200 C C 2.538 177.581 174.990 0.088 0.000 1.262 200 C CA 0.870 59.901 59.018 0.021 0.000 1.733 200 C CB -1.125 26.602 27.740 -0.022 0.000 2.010 200 C HN 0.640 nan 8.230 nan 0.000 0.483 201 Y N 1.683 121.991 120.300 0.012 0.000 2.097 201 Y HA -0.143 4.356 4.550 -0.085 0.000 0.282 201 Y C 2.689 178.614 175.900 0.041 0.000 1.152 201 Y CA 2.159 60.283 58.100 0.039 0.000 1.136 201 Y CB -0.510 37.990 38.460 0.067 0.000 0.975 201 Y HN 0.246 nan 8.280 nan 0.000 0.498 202 R N -0.062 120.540 120.500 0.170 0.000 2.200 202 R HA -0.159 4.130 4.340 -0.085 0.000 0.234 202 R C 2.353 178.650 176.300 -0.005 0.000 1.127 202 R CA 0.847 56.994 56.100 0.079 0.000 0.989 202 R CB -0.495 29.865 30.300 0.100 0.000 0.869 202 R HN 0.492 nan 8.270 nan 0.000 0.459 203 A N 0.934 123.757 122.820 0.006 0.000 1.872 203 A HA -0.103 4.166 4.320 -0.085 0.000 0.214 203 A C 2.142 179.745 177.584 0.032 0.000 1.187 203 A CA 0.988 53.041 52.037 0.026 0.000 0.614 203 A CB -0.250 18.782 19.000 0.053 0.000 0.826 203 A HN 0.139 nan 8.150 nan 0.000 0.442 204 M N -0.492 119.106 119.600 -0.003 0.000 2.156 204 M HA -0.081 4.348 4.480 -0.085 0.000 0.264 204 M C 2.087 178.342 176.300 -0.075 0.000 1.067 204 M CA 1.899 57.194 55.300 -0.009 0.000 1.131 204 M CB -0.250 32.304 32.600 -0.077 0.000 1.368 204 M HN 0.472 nan 8.290 nan 0.000 0.416 205 V N -3.087 116.693 119.914 -0.224 0.000 3.379 205 V HA 0.126 4.195 4.120 -0.085 0.000 0.249 205 V C 0.859 176.889 176.094 -0.106 0.000 1.184 205 V CA 1.129 63.306 62.300 -0.205 0.000 1.106 205 V CB -0.284 31.308 31.823 -0.386 0.000 0.826 205 V HN 0.387 nan 8.190 nan 0.000 0.465 206 N N 0.684 119.333 118.700 -0.087 0.000 2.294 206 N HA 0.424 5.113 4.740 -0.085 0.000 0.186 206 N C 1.147 176.655 175.510 -0.004 0.000 1.107 206 N CA 0.676 53.714 53.050 -0.020 0.000 0.884 206 N CB 0.940 39.434 38.487 0.011 0.000 1.030 206 N HN 0.708 nan 8.380 nan 0.000 0.482 207 G N 1.228 110.026 108.800 -0.004 0.000 2.204 207 G HA2 -0.244 3.665 3.960 -0.085 0.000 0.244 207 G HA3 -0.244 3.665 3.960 -0.085 0.000 0.244 207 G C -0.670 174.237 174.900 0.011 0.000 1.062 207 G CA -0.205 44.903 45.100 0.012 0.000 0.798 207 G HN 0.322 nan 8.290 nan 0.000 0.496 208 E N -0.484 119.722 120.200 0.010 0.000 2.176 208 E HA 0.659 4.958 4.350 -0.085 0.000 0.267 208 E C 0.550 177.150 176.600 -0.001 0.000 0.893 208 E CA -0.061 56.342 56.400 0.005 0.000 0.761 208 E CB 1.970 31.676 29.700 0.010 0.000 1.133 208 E HN 1.224 nan 8.360 nan 0.000 0.409 209 G N 3.003 111.797 108.800 -0.010 0.000 2.362 209 G HA2 0.023 3.932 3.960 -0.085 0.000 0.288 209 G HA3 0.023 3.932 3.960 -0.085 0.000 0.288 209 G C -2.894 171.989 174.900 -0.028 0.000 1.305 209 G CA -1.069 44.020 45.100 -0.018 0.000 0.910 209 G HN 0.399 nan 8.290 nan 0.000 0.518 210 P HA 0.400 nan 4.420 nan 0.000 0.271 210 P C -0.032 177.177 177.300 -0.151 0.000 1.216 210 P CA 0.285 63.327 63.100 -0.097 0.000 0.776 210 P CB 0.924 32.617 31.700 -0.012 0.000 0.881 211 T N 0.113 114.454 114.554 -0.355 0.000 2.855 211 T HA 0.675 4.974 4.350 -0.085 0.000 0.281 211 T C -0.886 173.475 174.700 -0.565 0.000 1.007 211 T CA -0.591 61.341 62.100 -0.279 0.000 1.009 211 T CB 0.835 69.610 68.868 -0.154 0.000 0.983 211 T HN 0.323 nan 8.240 nan 0.000 0.455 212 Y N -0.642 119.664 120.300 0.011 0.000 2.562 212 Y HA 0.583 5.083 4.550 -0.084 0.000 0.345 212 Y C 1.383 177.289 175.900 0.009 0.000 1.045 212 Y CA -1.267 56.837 58.100 0.006 0.000 1.028 212 Y CB 1.672 40.132 38.460 0.001 0.000 1.297 212 Y HN 0.722 nan 8.280 nan 0.000 0.463 213 K N 0.281 120.782 120.400 0.168 0.000 2.296 213 K HA 0.284 4.553 4.320 -0.085 0.000 0.200 213 K C 0.451 177.103 176.600 0.086 0.000 1.048 213 K CA 1.660 58.005 56.287 0.097 0.000 0.966 213 K CB -0.333 nan 32.500 nan 0.000 0.754 213 K HN 0.665 nan 8.250 nan 0.000 0.466 214 S N -3.651 112.100 115.700 0.086 0.000 2.776 214 S HA 0.673 5.092 4.470 -0.085 0.000 0.292 214 S C 1.207 175.788 174.600 -0.032 0.000 1.187 214 S CA -0.231 57.986 58.200 0.028 0.000 0.834 214 S CB 1.233 64.426 63.200 -0.012 0.000 1.199 214 S HN 0.456 nan 8.310 nan 0.000 0.514 215 A N 0.328 123.062 122.820 -0.144 0.000 1.935 215 A HA 0.112 4.382 4.320 -0.085 0.000 0.214 215 A C 1.904 179.309 177.584 -0.298 0.000 1.178 215 A CA 1.260 53.133 52.037 -0.272 0.000 0.640 215 A CB -0.906 17.728 19.000 -0.609 0.000 0.825 215 A HN 0.921 nan 8.150 nan 0.000 0.447 216 E N 0.150 120.194 120.200 -0.260 0.000 2.106 216 E HA -0.238 4.061 4.350 -0.085 0.000 0.192 216 E C 1.882 178.353 176.600 -0.215 0.000 0.984 216 E CA 1.318 57.579 56.400 -0.231 0.000 0.806 216 E CB -0.198 29.399 29.700 -0.171 0.000 0.750 216 E HN 0.722 nan 8.360 nan 0.000 0.458 217 E N 0.310 120.412 120.200 -0.163 0.000 2.047 217 E HA -0.193 4.106 4.350 -0.085 0.000 0.191 217 E C 2.290 178.696 176.600 -0.324 0.000 0.987 217 E CA 1.173 57.502 56.400 -0.119 0.000 0.799 217 E CB -0.293 29.424 29.700 0.030 0.000 0.752 217 E HN 0.402 nan 8.360 nan 0.000 0.449 218 C N 0.294 119.223 119.300 -0.618 0.000 2.367 218 C HA -0.166 4.244 4.460 -0.085 0.000 0.276 218 C C 2.692 177.281 174.990 -0.670 0.000 1.195 218 C CA 1.404 59.650 59.018 -1.286 0.000 1.756 218 C CB -1.053 26.186 27.740 -0.834 0.000 2.046 218 C HN 0.357 nan 8.230 nan 0.000 0.453 219 V N 0.645 120.300 119.914 -0.432 0.000 2.427 219 V HA -0.177 3.892 4.120 -0.085 0.000 0.248 219 V C 2.482 178.298 176.094 -0.463 0.000 1.051 219 V CA 2.350 64.414 62.300 -0.393 0.000 1.048 219 V CB -0.955 30.619 31.823 -0.415 0.000 0.666 219 V HN 0.683 nan 8.190 nan 0.000 0.456 220 E N 0.338 120.327 120.200 -0.352 0.000 2.038 220 E HA -0.314 3.985 4.350 -0.085 0.000 0.195 220 E C 1.953 178.522 176.600 -0.051 0.000 1.000 220 E CA 1.915 58.196 56.400 -0.198 0.000 0.803 220 E CB -0.132 29.492 29.700 -0.127 0.000 0.750 220 E HN 0.670 nan 8.360 nan 0.000 0.448 221 D N -0.780 119.582 120.400 -0.064 0.000 2.149 221 D HA -0.094 4.496 4.640 -0.085 0.000 0.201 221 D C 1.994 178.344 176.300 0.084 0.000 0.972 221 D CA 1.151 55.185 54.000 0.056 0.000 0.835 221 D CB -0.171 40.747 40.800 0.197 0.000 0.966 221 D HN 0.042 nan 8.370 nan 0.000 0.476 222 S N -1.465 114.250 115.700 0.025 0.000 2.368 222 S HA -0.178 4.241 4.470 -0.085 0.000 0.225 222 S C 1.730 176.470 174.600 0.232 0.000 1.030 222 S CA 0.826 59.092 58.200 0.110 0.000 0.999 222 S CB -0.476 62.774 63.200 0.082 0.000 0.844 222 S HN 0.328 nan 8.310 nan 0.000 0.459 223 Y N 1.582 121.925 120.300 0.071 0.000 2.224 223 Y HA 0.013 4.512 4.550 -0.085 0.000 0.289 223 Y C 2.665 178.642 175.900 0.129 0.000 1.146 223 Y CA 0.248 58.460 58.100 0.186 0.000 1.182 223 Y CB -1.261 37.322 38.460 0.206 0.000 0.983 223 Y HN 0.344 nan 8.280 nan 0.000 0.524 224 A N -0.257 122.704 122.820 0.236 0.000 2.067 224 A HA -0.180 4.089 4.320 -0.085 0.000 0.219 224 A C 1.632 179.266 177.584 0.084 0.000 1.158 224 A CA 1.585 53.709 52.037 0.145 0.000 0.661 224 A CB -0.806 18.261 19.000 0.111 0.000 0.801 224 A HN 0.585 nan 8.150 nan 0.000 0.452 225 N N -1.271 117.461 118.700 0.053 0.000 2.279 225 N HA 0.344 5.033 4.740 -0.085 0.000 0.226 225 N C 0.838 176.293 175.510 -0.092 0.000 1.126 225 N CA 0.336 53.385 53.050 -0.001 0.000 0.846 225 N CB 0.425 38.922 38.487 0.017 0.000 1.050 225 N HN 0.514 nan 8.380 nan 0.000 0.502 226 G N 1.098 109.796 108.800 -0.170 0.000 2.184 226 G HA2 -0.291 3.618 3.960 -0.085 0.000 0.264 226 G HA3 -0.291 3.618 3.960 -0.085 0.000 0.264 226 G C 0.101 174.443 174.900 -0.930 0.000 0.975 226 G CA -0.098 44.729 45.100 -0.456 0.000 0.642 226 G HN 0.309 nan 8.290 nan 0.000 0.536 227 I N 0.953 121.189 120.570 -0.557 0.000 2.325 227 I HA 0.500 4.619 4.170 -0.085 0.000 0.291 227 I C 0.179 176.161 176.117 -0.226 0.000 1.019 227 I CA -0.866 60.230 61.300 -0.341 0.000 1.302 227 I CB 0.480 38.460 38.000 -0.033 0.000 1.401 227 I HN 0.106 nan 8.210 nan 0.000 0.485 228 Y N 3.487 123.892 120.300 0.174 0.000 2.524 228 Y HA 0.249 4.748 4.550 -0.084 0.000 0.344 228 Y C 1.052 177.044 175.900 0.154 0.000 1.012 228 Y CA -1.217 56.932 58.100 0.082 0.000 1.068 228 Y CB 1.057 39.436 38.460 -0.135 0.000 1.249 228 Y HN 0.540 nan 8.280 nan 0.000 0.468 229 D N 0.335 120.961 120.400 0.376 0.000 5.591 229 D HA -0.377 4.212 4.640 -0.085 0.000 0.357 229 D C 1.521 177.872 176.300 0.084 0.000 1.674 229 D CA 2.462 56.602 54.000 0.233 0.000 1.017 229 D CB -0.357 40.556 40.800 0.189 0.000 0.725 229 D HN 0.851 nan 8.370 nan 0.000 0.843 230 E N -1.029 119.098 120.200 -0.122 0.000 2.274 230 E HA -0.084 4.215 4.350 -0.085 0.000 0.194 230 E C 1.357 177.685 176.600 -0.453 0.000 0.996 230 E CA 0.540 56.694 56.400 -0.411 0.000 0.840 230 E CB -0.035 29.178 29.700 -0.811 0.000 0.772 230 E HN 0.438 nan 8.360 nan 0.000 0.491 231 F N 0.082 120.112 119.950 0.133 0.000 2.706 231 F HA 0.137 4.614 4.527 -0.084 0.000 0.313 231 F C 0.318 176.271 175.800 0.255 0.000 1.096 231 F CA -0.777 57.299 58.000 0.127 0.000 1.219 231 F CB 1.027 40.038 39.000 0.019 0.000 1.051 231 F HN -0.167 nan 8.300 nan 0.000 0.568 232 V N 1.084 121.204 119.914 0.343 0.000 2.485 232 V HA 0.093 4.163 4.120 -0.085 0.000 0.287 232 V C 0.363 176.600 176.094 0.239 0.000 1.022 232 V CA -1.082 61.380 62.300 0.270 0.000 1.067 232 V CB -0.078 31.867 31.823 0.203 0.000 0.967 232 V HN 0.152 nan 8.190 nan 0.000 0.479 233 L N 6.415 127.711 121.223 0.122 0.000 2.514 233 L HA 0.207 4.496 4.340 -0.085 0.000 0.280 233 L C -1.834 174.956 176.870 -0.133 0.000 1.223 233 L CA -1.159 53.581 54.840 -0.168 0.000 0.864 233 L CB 0.039 42.039 42.059 -0.098 0.000 1.118 233 L HN 0.487 nan 8.230 nan 0.000 0.494 234 P HA -0.016 nan 4.420 nan 0.000 0.258 234 P C -0.999 176.302 177.300 0.002 0.000 1.187 234 P CA 0.563 63.605 63.100 -0.098 0.000 0.767 234 P CB 0.466 32.070 31.700 -0.160 0.000 0.770 235 S N 1.711 117.467 115.700 0.094 0.000 2.568 235 S HA 0.569 4.988 4.470 -0.085 0.000 0.293 235 S C -0.425 174.279 174.600 0.173 0.000 1.089 235 S CA -0.738 57.563 58.200 0.168 0.000 0.945 235 S CB 1.540 64.916 63.200 0.293 0.000 1.077 235 S HN 0.062 nan 8.310 nan 0.000 0.485 236 V N 2.943 122.957 119.914 0.166 0.000 2.435 236 V HA 0.468 4.538 4.120 -0.085 0.000 0.290 236 V C -0.465 175.722 176.094 0.155 0.000 1.030 236 V CA -0.848 61.529 62.300 0.130 0.000 0.881 236 V CB 1.175 33.040 31.823 0.071 0.000 0.983 236 V HN 0.687 nan 8.190 nan 0.000 0.445 237 I N 5.637 126.289 120.570 0.136 0.000 2.342 237 I HA 0.464 4.583 4.170 -0.085 0.000 0.291 237 I C 0.112 176.281 176.117 0.086 0.000 1.010 237 I CA -0.237 61.142 61.300 0.131 0.000 1.308 237 I CB 1.206 39.290 38.000 0.140 0.000 1.400 237 I HN 0.521 nan 8.210 nan 0.000 0.488 238 V N 3.234 123.193 119.914 0.075 0.000 2.769 238 V HA 0.595 4.664 4.120 -0.085 0.000 0.312 238 V C 0.030 176.152 176.094 0.048 0.000 1.061 238 V CA -1.086 61.242 62.300 0.046 0.000 0.931 238 V CB 1.486 33.324 31.823 0.024 0.000 1.010 238 V HN 0.717 nan 8.190 nan 0.000 0.433 239 N N 1.095 119.819 118.700 0.040 0.000 2.255 239 N HA 0.092 4.781 4.740 -0.085 0.000 0.253 239 N C 1.194 176.723 175.510 0.031 0.000 1.313 239 N CA 0.196 53.270 53.050 0.040 0.000 0.912 239 N CB 0.293 38.802 38.487 0.037 0.000 1.145 239 N HN 0.952 nan 8.380 nan 0.000 0.511 240 E N 0.136 120.353 120.200 0.028 0.000 2.086 240 E HA -0.277 4.023 4.350 -0.085 0.000 0.200 240 E C -0.127 176.483 176.600 0.017 0.000 1.012 240 E CA 1.372 57.785 56.400 0.022 0.000 0.812 240 E CB -0.060 29.651 29.700 0.020 0.000 0.743 240 E HN 0.570 nan 8.360 nan 0.000 0.453 241 D N -0.938 119.471 120.400 0.016 0.000 2.371 241 D HA -0.004 4.585 4.640 -0.085 0.000 0.242 241 D C 0.423 176.729 176.300 0.009 0.000 1.218 241 D CA -0.155 53.851 54.000 0.011 0.000 0.945 241 D CB 0.560 41.367 40.800 0.011 0.000 1.137 241 D HN -0.036 nan 8.370 nan 0.000 0.464 242 N N 0.435 119.137 118.700 0.003 0.000 2.421 242 N HA -0.029 4.660 4.740 -0.085 0.000 0.201 242 N C -0.187 175.323 175.510 0.000 0.000 1.198 242 N CA 0.175 53.223 53.050 -0.003 0.000 0.838 242 N CB -0.007 38.473 38.487 -0.012 0.000 1.011 242 N HN 0.294 nan 8.380 nan 0.000 0.463 243 T N 1.917 116.475 114.554 0.006 0.000 2.869 243 T HA 0.240 4.539 4.350 -0.085 0.000 0.295 243 T C -2.623 172.082 174.700 0.007 0.000 0.987 243 T CA -1.703 60.401 62.100 0.006 0.000 1.109 243 T CB 0.959 69.833 68.868 0.009 0.000 0.932 243 T HN -0.069 nan 8.240 nan 0.000 0.518 244 P HA 0.070 nan 4.420 nan 0.000 0.267 244 P C 1.014 178.301 177.300 -0.022 0.000 1.205 244 P CA -0.226 62.873 63.100 -0.001 0.000 0.765 244 P CB 0.519 32.218 31.700 -0.002 0.000 0.828 245 V N 2.747 122.649 119.914 -0.019 0.000 2.282 245 V HA -0.155 3.914 4.120 -0.085 0.000 0.249 245 V C 1.049 177.000 176.094 -0.237 0.000 1.057 245 V CA 2.657 64.930 62.300 -0.044 0.000 1.032 245 V CB -0.874 30.964 31.823 0.026 0.000 0.645 245 V HN 0.791 nan 8.190 nan 0.000 0.447 246 A N -1.029 121.613 122.820 -0.297 0.000 2.540 246 A HA 0.628 4.897 4.320 -0.085 0.000 0.297 246 A C -0.309 177.226 177.584 -0.081 0.000 1.056 246 A CA 0.135 51.919 52.037 -0.423 0.000 0.700 246 A CB 1.485 19.710 19.000 -1.292 0.000 1.280 246 A HN 0.297 nan 8.150 nan 0.000 0.398 247 T N -0.491 114.056 114.554 -0.012 0.000 2.918 247 T HA 0.736 5.035 4.350 -0.085 0.000 0.286 247 T C -0.216 174.510 174.700 0.044 0.000 1.026 247 T CA -0.591 61.535 62.100 0.042 0.000 1.031 247 T CB 0.787 69.661 68.868 0.009 0.000 1.046 247 T HN 0.523 nan 8.240 nan 0.000 0.479 248 I N 3.664 124.189 120.570 -0.076 0.000 2.396 248 I HA 0.264 4.383 4.170 -0.085 0.000 0.289 248 I C 0.489 176.593 176.117 -0.021 0.000 1.056 248 I CA -0.485 60.688 61.300 -0.212 0.000 1.365 248 I CB 0.126 37.937 38.000 -0.315 0.000 1.407 248 I HN 0.607 nan 8.210 nan 0.000 0.509 249 N N 4.931 123.655 118.700 0.039 0.000 2.545 249 N HA 0.295 4.984 4.740 -0.085 0.000 0.289 249 N C -1.053 174.511 175.510 0.089 0.000 1.279 249 N CA -0.929 52.164 53.050 0.071 0.000 0.824 249 N CB 0.846 39.381 38.487 0.079 0.000 1.395 249 N HN 0.372 nan 8.380 nan 0.000 0.526 250 D N 1.094 121.547 120.400 0.089 0.000 2.648 250 D HA -0.034 4.555 4.640 -0.085 0.000 0.229 250 D C 0.287 176.642 176.300 0.091 0.000 1.119 250 D CA 1.237 55.292 54.000 0.093 0.000 0.850 250 D CB -0.013 40.837 40.800 0.083 0.000 1.169 250 D HN 0.419 nan 8.370 nan 0.000 0.489 251 D N 0.478 120.932 120.400 0.089 0.000 3.059 251 D HA -0.176 4.413 4.640 -0.085 0.000 0.220 251 D C -0.544 175.813 176.300 0.095 0.000 1.169 251 D CA 0.833 54.883 54.000 0.083 0.000 0.902 251 D CB -0.499 40.345 40.800 0.073 0.000 1.116 251 D HN 0.448 nan 8.370 nan 0.000 0.417 252 D N 0.137 120.605 120.400 0.113 0.000 2.345 252 D HA 0.462 5.052 4.640 -0.085 0.000 0.247 252 D C 0.430 176.801 176.300 0.119 0.000 1.108 252 D CA 0.130 54.224 54.000 0.157 0.000 0.894 252 D CB 0.971 41.903 40.800 0.221 0.000 1.203 252 D HN 0.218 nan 8.370 nan 0.000 0.430 253 A N 1.905 124.792 122.820 0.112 0.000 2.327 253 A HA 0.569 4.839 4.320 -0.085 0.000 0.283 253 A C -0.432 177.153 177.584 0.001 0.000 1.127 253 A CA -0.485 51.581 52.037 0.048 0.000 0.810 253 A CB 0.755 19.775 19.000 0.033 0.000 1.066 253 A HN 0.345 nan 8.150 nan 0.000 0.492 254 V N 2.596 122.403 119.914 -0.178 0.000 2.735 254 V HA 0.493 4.562 4.120 -0.085 0.000 0.310 254 V C -0.542 175.188 176.094 -0.606 0.000 1.061 254 V CA -0.226 61.799 62.300 -0.457 0.000 0.913 254 V CB 1.694 33.047 31.823 -0.783 0.000 1.005 254 V HN 0.732 nan 8.190 nan 0.000 0.428 255 I N 4.605 124.850 120.570 -0.542 0.000 2.439 255 I HA 0.347 4.466 4.170 -0.085 0.000 0.283 255 I C -1.172 174.720 176.117 -0.374 0.000 1.023 255 I CA -0.346 60.743 61.300 -0.352 0.000 1.100 255 I CB 1.714 39.659 38.000 -0.090 0.000 1.238 255 I HN 0.474 nan 8.210 nan 0.000 0.445 256 F N 8.237 127.836 119.950 -0.585 0.000 2.405 256 F HA 0.210 4.687 4.527 -0.084 0.000 0.358 256 F C 0.721 176.557 175.800 0.060 0.000 1.151 256 F CA -1.395 56.379 58.000 -0.377 0.000 1.161 256 F CB 0.281 39.277 39.000 -0.007 0.000 1.245 256 F HN 0.453 nan 8.300 nan 0.000 0.545 257 Y N 1.762 122.301 120.300 0.398 0.000 2.561 257 Y HA 0.156 4.655 4.550 -0.085 0.000 0.291 257 Y C 0.739 176.840 175.900 0.335 0.000 1.141 257 Y CA -0.595 57.708 58.100 0.339 0.000 1.303 257 Y CB -1.226 37.401 38.460 0.279 0.000 1.015 257 Y HN 0.286 nan 8.280 nan 0.000 0.547 258 N N 1.694 120.397 118.700 0.006 0.000 2.292 258 N HA -0.098 4.591 4.740 -0.085 0.000 0.242 258 N C 0.012 175.579 175.510 0.096 0.000 1.243 258 N CA 0.776 53.731 53.050 -0.157 0.000 0.851 258 N CB 0.080 38.241 38.487 -0.543 0.000 1.093 258 N HN 0.518 nan 8.380 nan 0.000 0.450 259 F N -1.289 118.763 119.950 0.168 0.000 2.706 259 F HA 0.419 4.896 4.527 -0.083 0.000 0.313 259 F C 0.544 176.439 175.800 0.158 0.000 1.096 259 F CA -0.554 57.596 58.000 0.250 0.000 1.219 259 F CB 0.057 39.196 39.000 0.231 0.000 1.051 259 F HN 0.173 nan 8.300 nan 0.000 0.568 260 R N 2.276 122.673 120.500 -0.171 0.000 2.229 260 R HA 0.356 4.646 4.340 -0.085 0.000 0.332 260 R C -1.988 174.138 176.300 -0.289 0.000 0.989 260 R CA -1.791 54.249 56.100 -0.100 0.000 0.842 260 R CB 0.972 31.154 30.300 -0.196 0.000 1.119 260 R HN -0.122 nan 8.270 nan 0.000 0.456 261 P HA -0.262 nan 4.420 nan 0.000 0.215 261 P C 0.507 177.656 177.300 -0.251 0.000 1.163 261 P CA 1.540 64.531 63.100 -0.180 0.000 0.894 261 P CB 0.158 31.884 31.700 0.043 0.000 0.791 262 D N 0.788 121.121 120.400 -0.111 0.000 2.095 262 D HA -0.215 4.374 4.640 -0.085 0.000 0.192 262 D C 1.435 177.677 176.300 -0.096 0.000 0.990 262 D CA 1.532 55.495 54.000 -0.061 0.000 0.836 262 D CB -1.232 39.564 40.800 -0.006 0.000 0.979 262 D HN 0.230 nan 8.370 nan 0.000 0.447 263 R N 0.455 120.895 120.500 -0.099 0.000 2.340 263 R HA 0.457 4.747 4.340 -0.085 0.000 0.215 263 R C 1.222 177.438 176.300 -0.140 0.000 1.017 263 R CA 0.544 56.547 56.100 -0.161 0.000 1.111 263 R CB -0.122 30.028 30.300 -0.250 0.000 1.049 263 R HN 0.286 nan 8.270 nan 0.000 0.490 264 A N 1.289 123.988 122.820 -0.202 0.000 1.984 264 A HA 0.193 4.463 4.320 -0.085 0.000 0.203 264 A C 1.984 179.625 177.584 0.095 0.000 1.292 264 A CA -0.209 51.712 52.037 -0.194 0.000 0.782 264 A CB -0.061 18.230 19.000 -1.181 0.000 0.924 264 A HN 0.193 nan 8.150 nan 0.000 0.475 265 I N 0.378 120.958 120.570 0.017 0.000 2.141 265 I HA -0.482 3.637 4.170 -0.085 0.000 0.243 265 I C 2.778 179.069 176.117 0.290 0.000 1.035 265 I CA 2.265 63.689 61.300 0.206 0.000 1.302 265 I CB -0.364 37.715 38.000 0.133 0.000 1.006 265 I HN 0.459 nan 8.210 nan 0.000 0.413 266 Q N -0.383 119.547 119.800 0.216 0.000 2.046 266 Q HA -0.198 4.092 4.340 -0.085 0.000 0.200 266 Q C 2.278 178.519 176.000 0.401 0.000 0.975 266 Q CA 1.500 57.483 55.803 0.300 0.000 0.836 266 Q CB -0.121 28.561 28.738 -0.095 0.000 0.896 266 Q HN 0.453 nan 8.270 nan 0.000 0.428 267 I N 0.432 121.200 120.570 0.329 0.000 2.546 267 I HA -0.143 3.976 4.170 -0.085 0.000 0.255 267 I C 1.886 178.308 176.117 0.509 0.000 1.163 267 I CA 0.762 62.283 61.300 0.368 0.000 1.457 267 I CB -0.234 37.890 38.000 0.207 0.000 1.092 267 I HN 0.106 nan 8.210 nan 0.000 0.434 268 A N 0.479 123.634 122.820 0.559 0.000 1.873 268 A HA -0.166 4.104 4.320 -0.085 0.000 0.215 268 A C 2.418 180.037 177.584 0.058 0.000 1.186 268 A CA 1.276 53.552 52.037 0.398 0.000 0.616 268 A CB -0.557 18.812 19.000 0.615 0.000 0.823 268 A HN 0.341 nan 8.150 nan 0.000 0.442 269 R N -0.760 119.815 120.500 0.125 0.000 2.103 269 R HA -0.143 4.146 4.340 -0.085 0.000 0.242 269 R C 1.994 178.055 176.300 -0.398 0.000 1.142 269 R CA 1.567 57.664 56.100 -0.006 0.000 0.960 269 R CB -1.053 29.376 30.300 0.214 0.000 0.858 269 R HN 0.415 nan 8.270 nan 0.000 0.439 270 V N 0.376 119.944 119.914 -0.577 0.000 2.759 270 V HA -0.171 3.898 4.120 -0.085 0.000 0.256 270 V C 1.430 177.093 176.094 -0.718 0.000 1.080 270 V CA 1.551 63.137 62.300 -1.189 0.000 1.101 270 V CB -0.293 30.954 31.823 -0.959 0.000 0.698 270 V HN 0.142 nan 8.190 nan 0.000 0.477 271 F N 0.322 120.124 119.950 -0.246 0.000 2.446 271 F HA 0.040 4.517 4.527 -0.084 0.000 0.292 271 F C 2.515 178.185 175.800 -0.216 0.000 1.096 271 F CA 1.388 59.325 58.000 -0.106 0.000 1.438 271 F CB -0.341 38.701 39.000 0.070 0.000 1.107 271 F HN 0.323 nan 8.300 nan 0.000 0.546 272 T N -3.321 111.116 114.554 -0.194 0.000 3.033 272 T HA 0.018 4.318 4.350 -0.085 0.000 0.248 272 T C 1.759 176.427 174.700 -0.053 0.000 1.040 272 T CA 0.674 62.651 62.100 -0.205 0.000 1.133 272 T CB -0.460 68.213 68.868 -0.324 0.000 0.895 272 T HN -0.063 nan 8.240 nan 0.000 0.465 273 N N 1.860 120.529 118.700 -0.052 0.000 2.036 273 N HA 0.082 4.771 4.740 -0.085 0.000 0.195 273 N C 1.850 177.413 175.510 0.088 0.000 1.037 273 N CA 2.206 55.272 53.050 0.026 0.000 0.855 273 N CB -0.823 37.705 38.487 0.067 0.000 1.033 273 N HN 0.758 nan 8.380 nan 0.000 0.423 274 G N -0.793 108.072 108.800 0.108 0.000 3.079 274 G HA2 -0.214 3.696 3.960 -0.085 0.000 0.214 274 G HA3 -0.214 3.696 3.960 -0.085 0.000 0.214 274 G C -0.451 174.404 174.900 -0.075 0.000 1.335 274 G CA 0.264 45.363 45.100 -0.001 0.000 0.822 274 G HN 0.363 nan 8.290 nan 0.000 0.545 275 D N 0.670 121.055 120.400 -0.024 0.000 2.460 275 D HA 0.547 5.137 4.640 -0.085 0.000 0.268 275 D C 0.372 176.662 176.300 -0.016 0.000 1.153 275 D CA -0.404 53.571 54.000 -0.041 0.000 0.929 275 D CB 0.766 41.535 40.800 -0.051 0.000 1.015 275 D HN 0.277 nan 8.370 nan 0.000 0.502 276 F N 2.625 122.443 119.950 -0.219 0.000 2.399 276 F HA 0.031 4.507 4.527 -0.085 0.000 0.282 276 F C 1.801 177.390 175.800 -0.352 0.000 1.027 276 F CA 0.468 58.289 58.000 -0.298 0.000 1.333 276 F CB 0.427 39.196 39.000 -0.386 0.000 1.132 276 F HN 0.182 nan 8.300 nan 0.000 0.590 277 R N -0.003 120.163 120.500 -0.556 0.000 4.023 277 R HA -0.335 3.954 4.340 -0.085 0.000 0.368 277 R C 0.637 176.452 176.300 -0.808 0.000 1.187 277 R CA 1.602 57.365 56.100 -0.562 0.000 1.089 277 R CB -2.614 27.483 30.300 -0.339 0.000 1.574 277 R HN 0.438 nan 8.270 nan 0.000 0.564 278 E N 0.569 119.836 120.200 -1.555 0.000 2.076 278 E HA 0.156 4.456 4.350 -0.085 0.000 0.190 278 E C 0.625 176.753 176.600 -0.786 0.000 0.979 278 E CA 1.952 57.527 56.400 -1.374 0.000 0.807 278 E CB 0.032 28.417 29.700 -2.192 0.000 0.761 278 E HN 0.552 nan 8.360 nan 0.000 0.454 279 F N -2.989 116.569 119.950 -0.652 0.000 2.640 279 F HA 0.636 5.112 4.527 -0.085 0.000 0.324 279 F C -0.305 175.391 175.800 -0.174 0.000 1.077 279 F CA -0.937 56.904 58.000 -0.266 0.000 0.965 279 F CB 0.613 39.553 39.000 -0.100 0.000 1.351 279 F HN -0.224 nan 8.300 nan 0.000 0.487 280 D N 0.383 120.876 120.400 0.156 0.000 2.317 280 D HA 0.366 4.955 4.640 -0.085 0.000 0.252 280 D C 0.316 176.721 176.300 0.176 0.000 1.174 280 D CA -0.646 53.394 54.000 0.067 0.000 0.866 280 D CB 0.467 nan 40.800 nan 0.000 1.127 280 D HN 0.745 nan 8.370 nan 0.000 0.467 281 R N 1.493 121.992 120.500 -0.002 0.000 2.334 281 R HA 0.448 4.737 4.340 -0.085 0.000 0.216 281 R C 1.692 178.078 176.300 0.144 0.000 0.905 281 R CA 0.468 56.592 56.100 0.041 0.000 1.064 281 R CB 0.532 30.695 30.300 -0.228 0.000 1.046 281 R HN 0.840 nan 8.270 nan 0.000 0.508 282 G N 0.593 109.448 108.800 0.092 0.000 2.742 282 G HA2 -0.422 3.488 3.960 -0.085 0.000 0.255 282 G HA3 -0.422 3.488 3.960 -0.085 0.000 0.255 282 G C 0.458 175.390 174.900 0.054 0.000 1.322 282 G CA 0.237 45.387 45.100 0.083 0.000 0.967 282 G HN 0.325 nan 8.290 nan 0.000 0.556 283 E N -1.523 118.714 120.200 0.061 0.000 2.576 283 E HA 0.631 4.930 4.350 -0.085 0.000 0.214 283 E C 1.508 178.138 176.600 0.050 0.000 0.859 283 E CA 1.533 57.959 56.400 0.043 0.000 1.399 283 E CB -0.172 nan 29.700 nan 0.000 1.374 283 E HN 1.945 nan 8.360 nan 0.000 0.718 284 K N 0.954 121.394 120.400 0.067 0.000 3.041 284 K HA 0.602 4.872 4.320 -0.085 0.000 0.243 284 K C 0.485 177.136 176.600 0.086 0.000 1.167 284 K CA 0.205 56.531 56.287 0.065 0.000 1.235 284 K CB -0.788 31.743 32.500 0.051 0.000 1.205 284 K HN 0.360 nan 8.250 nan 0.000 0.448 285 V N 3.196 123.168 119.914 0.096 0.000 2.409 285 V HA 0.125 4.194 4.120 -0.085 0.000 0.270 285 V C -2.076 174.102 176.094 0.140 0.000 1.019 285 V CA -1.589 60.785 62.300 0.123 0.000 1.066 285 V CB 0.101 31.969 31.823 0.074 0.000 1.021 285 V HN 0.525 nan 8.190 nan 0.000 0.476 286 P HA 0.413 nan 4.420 nan 0.000 0.276 286 P C -0.670 176.774 177.300 0.241 0.000 1.235 286 P CA 0.114 63.320 63.100 0.176 0.000 0.772 286 P CB 0.735 32.533 31.700 0.163 0.000 0.871 287 H N 1.541 120.670 119.070 0.098 0.000 3.042 287 H HA 0.495 5.000 4.556 -0.084 0.000 0.346 287 H C 0.033 175.405 175.328 0.074 0.000 1.294 287 H CA -0.595 55.504 56.048 0.085 0.000 1.141 287 H CB 1.191 30.985 29.762 0.053 0.000 1.872 287 H HN 0.312 nan 8.280 nan 0.000 0.541 288 I N 0.203 120.755 120.570 -0.030 0.000 5.482 288 I HA -0.144 3.975 4.170 -0.085 0.000 0.131 288 I C -2.549 173.558 176.117 -0.016 0.000 1.813 288 I CA -0.088 61.229 61.300 0.029 0.000 2.037 288 I CB -1.181 36.883 38.000 0.106 0.000 3.348 288 I HN 0.344 nan 8.210 nan 0.000 0.169 289 P HA 0.372 nan 4.420 nan 0.000 0.285 289 P C -0.528 176.810 177.300 0.064 0.000 1.269 289 P CA 0.002 63.109 63.100 0.011 0.000 0.844 289 P CB 0.905 32.627 31.700 0.037 0.000 1.094 290 E N 1.572 121.841 120.200 0.116 0.000 2.026 290 E HA 0.188 4.488 4.350 -0.085 0.000 0.253 290 E C -0.898 175.794 176.600 0.153 0.000 1.056 290 E CA -0.358 56.156 56.400 0.189 0.000 0.927 290 E CB -0.275 29.517 29.700 0.154 0.000 1.172 290 E HN 0.365 nan 8.360 nan 0.000 0.445 291 F N 2.220 122.180 119.950 0.017 0.000 2.424 291 F HA 0.168 4.644 4.527 -0.085 0.000 0.356 291 F C -0.231 175.597 175.800 0.046 0.000 1.110 291 F CA -0.697 57.299 58.000 -0.007 0.000 1.161 291 F CB 0.718 39.703 39.000 -0.024 0.000 1.115 291 F HN -0.047 nan 8.300 nan 0.000 0.507 292 V N 5.741 125.636 119.914 -0.032 0.000 2.459 292 V HA 0.336 4.406 4.120 -0.085 0.000 0.295 292 V C -0.506 175.648 176.094 0.100 0.000 1.029 292 V CA -0.780 61.584 62.300 0.106 0.000 0.874 292 V CB 1.364 33.257 31.823 0.117 0.000 0.985 292 V HN 0.880 nan 8.190 nan 0.000 0.438 293 C N 4.992 124.366 119.300 0.123 0.000 2.376 293 C HA 0.366 4.775 4.460 -0.085 0.000 0.335 293 C C 1.595 176.608 174.990 0.038 0.000 1.229 293 C CA -0.574 58.424 59.018 -0.034 0.000 1.867 293 C CB 1.065 28.425 27.740 -0.632 0.000 2.319 293 C HN 0.993 nan 8.230 nan 0.000 0.515 294 M N 2.542 122.266 119.600 0.207 0.000 2.073 294 M HA -0.081 4.348 4.480 -0.085 0.000 0.258 294 M C 1.263 177.755 176.300 0.320 0.000 1.070 294 M CA 2.085 57.620 55.300 0.392 0.000 1.103 294 M CB -0.387 32.523 32.600 0.517 0.000 1.321 294 M HN 0.955 nan 8.290 nan 0.000 0.405 295 T N -3.225 111.464 114.554 0.225 0.000 2.888 295 T HA 0.397 4.696 4.350 -0.085 0.000 0.288 295 T C -0.765 173.937 174.700 0.003 0.000 1.063 295 T CA -0.881 61.350 62.100 0.219 0.000 1.010 295 T CB 0.806 69.897 68.868 0.371 0.000 1.214 295 T HN 0.291 nan 8.240 nan 0.000 0.533 296 H N 0.595 119.687 119.070 0.036 0.000 2.742 296 H HA 0.421 4.926 4.556 -0.085 0.000 0.302 296 H C -0.255 175.205 175.328 0.220 0.000 1.069 296 H CA -1.233 54.819 56.048 0.006 0.000 1.446 296 H CB -0.084 29.712 29.762 0.057 0.000 1.462 296 H HN 0.506 nan 8.280 nan 0.000 0.499 297 F N 1.765 121.604 119.950 -0.185 0.000 2.274 297 F HA 0.161 4.637 4.527 -0.085 0.000 0.288 297 F C 0.909 176.516 175.800 -0.322 0.000 1.069 297 F CA 0.754 58.652 58.000 -0.170 0.000 1.343 297 F CB -0.509 38.483 39.000 -0.014 0.000 1.089 297 F HN 0.559 nan 8.300 nan 0.000 0.517 298 S N -1.635 113.919 115.700 -0.244 0.000 2.578 298 S HA 0.269 4.688 4.470 -0.085 0.000 0.272 298 S C 0.089 174.741 174.600 0.086 0.000 1.145 298 S CA -0.743 57.340 58.200 -0.196 0.000 0.835 298 S CB 1.621 64.837 63.200 0.026 0.000 1.104 298 S HN -0.081 nan 8.310 nan 0.000 0.458 299 E N 1.405 121.731 120.200 0.209 0.000 2.301 299 E HA -0.128 4.171 4.350 -0.085 0.000 0.202 299 E C 1.851 178.548 176.600 0.162 0.000 1.017 299 E CA 2.221 58.763 56.400 0.235 0.000 0.831 299 E CB -0.517 29.279 29.700 0.159 0.000 0.742 299 E HN 0.843 nan 8.360 nan 0.000 0.491 300 T N -2.545 112.093 114.554 0.140 0.000 3.160 300 T HA 0.056 4.355 4.350 -0.085 0.000 0.257 300 T C 0.782 175.557 174.700 0.125 0.000 1.147 300 T CA 0.310 62.484 62.100 0.125 0.000 1.064 300 T CB -0.547 68.400 68.868 0.132 0.000 0.949 300 T HN 0.013 nan 8.240 nan 0.000 0.526 301 V N -0.788 119.207 119.914 0.136 0.000 2.612 301 V HA 0.644 4.713 4.120 -0.085 0.000 0.301 301 V C 0.724 176.843 176.094 0.043 0.000 1.046 301 V CA -0.738 61.619 62.300 0.096 0.000 0.946 301 V CB 1.826 33.726 31.823 0.129 0.000 1.003 301 V HN 0.142 nan 8.190 nan 0.000 0.459 302 D N 2.430 122.811 120.400 -0.032 0.000 2.380 302 D HA 0.216 4.805 4.640 -0.085 0.000 0.212 302 D C 1.250 177.454 176.300 -0.161 0.000 1.021 302 D CA 1.147 55.104 54.000 -0.072 0.000 0.884 302 D CB 0.460 41.225 40.800 -0.058 0.000 1.001 302 D HN 0.823 nan 8.370 nan 0.000 0.506 303 G N -0.959 107.738 108.800 -0.172 0.000 2.529 303 G HA2 0.228 4.138 3.960 -0.085 0.000 0.234 303 G HA3 0.228 4.138 3.960 -0.085 0.000 0.234 303 G C -0.488 174.245 174.900 -0.280 0.000 1.527 303 G CA -0.282 44.669 45.100 -0.247 0.000 1.062 303 G HN 0.225 nan 8.290 nan 0.000 0.558 304 Y N -2.203 118.140 120.300 0.072 0.000 2.528 304 Y HA 0.517 5.016 4.550 -0.085 0.000 0.335 304 Y C 0.063 175.942 175.900 -0.036 0.000 1.093 304 Y CA -0.994 57.103 58.100 -0.005 0.000 1.134 304 Y CB 2.502 40.946 38.460 -0.027 0.000 1.253 304 Y HN 0.157 nan 8.280 nan 0.000 0.478 305 V N 1.975 121.947 119.914 0.098 0.000 2.448 305 V HA 0.373 4.442 4.120 -0.085 0.000 0.295 305 V C 0.403 176.399 176.094 -0.163 0.000 1.025 305 V CA -0.378 61.906 62.300 -0.027 0.000 0.859 305 V CB 1.143 32.953 31.823 -0.022 0.000 0.988 305 V HN 1.061 nan 8.190 nan 0.000 0.431 306 A N 4.122 126.797 122.820 -0.241 0.000 1.874 306 A HA 0.208 4.477 4.320 -0.085 0.000 0.214 306 A C 0.683 177.772 177.584 -0.826 0.000 1.189 306 A CA 1.198 52.836 52.037 -0.666 0.000 0.615 306 A CB -0.094 18.426 19.000 -0.800 0.000 0.830 306 A HN 0.628 nan 8.150 nan 0.000 0.443 307 F N 1.384 121.241 119.950 -0.155 0.000 2.366 307 F HA 0.335 4.811 4.527 -0.085 0.000 0.357 307 F C 0.164 175.947 175.800 -0.029 0.000 1.107 307 F CA -0.742 57.203 58.000 -0.091 0.000 1.208 307 F CB 0.854 39.827 39.000 -0.045 0.000 1.464 307 F HN -0.045 nan 8.300 nan 0.000 0.501 308 K N 2.614 123.033 120.400 0.031 0.000 2.469 308 K HA 0.153 4.423 4.320 -0.085 0.000 0.274 308 K C -2.187 174.467 176.600 0.090 0.000 0.983 308 K CA -1.370 54.939 56.287 0.036 0.000 0.974 308 K CB 0.110 32.588 32.500 -0.036 0.000 0.913 308 K HN 0.179 nan 8.250 nan 0.000 0.493 309 P HA -0.003 nan 4.420 nan 0.000 0.269 309 P C -0.487 176.869 177.300 0.092 0.000 1.215 309 P CA 0.092 63.269 63.100 0.128 0.000 0.780 309 P CB 0.452 32.244 31.700 0.154 0.000 0.898 310 M N 1.942 121.602 119.600 0.099 0.000 2.364 310 M HA 0.032 4.461 4.480 -0.085 0.000 0.342 310 M C 1.742 178.079 176.300 0.062 0.000 1.601 310 M CA 0.360 55.707 55.300 0.079 0.000 1.156 310 M CB -0.392 32.262 32.600 0.089 0.000 1.912 310 M HN 0.510 nan 8.290 nan 0.000 0.460 311 N N 3.297 122.023 118.700 0.044 0.000 2.453 311 N HA 0.136 4.825 4.740 -0.085 0.000 0.183 311 N C 1.358 176.886 175.510 0.029 0.000 1.041 311 N CA 0.940 54.010 53.050 0.033 0.000 0.900 311 N CB -0.723 nan 38.487 nan 0.000 0.961 311 N HN 0.942 nan 8.380 nan 0.000 0.443 312 L N -2.063 119.177 121.223 0.028 0.000 3.854 312 L HA -0.042 4.247 4.340 -0.085 0.000 0.460 312 L C 1.364 178.248 176.870 0.022 0.000 1.228 312 L CA 2.489 57.341 54.840 0.020 0.000 0.760 312 L CB -3.153 38.917 42.059 0.018 0.000 1.597 312 L HN 0.896 nan 8.230 nan 0.000 0.852 313 D N -0.307 120.105 120.400 0.021 0.000 2.092 313 D HA -0.047 4.542 4.640 -0.085 0.000 0.203 313 D C 1.048 177.364 176.300 0.027 0.000 0.978 313 D CA 0.952 54.969 54.000 0.030 0.000 0.861 313 D CB -0.161 40.652 40.800 0.021 0.000 1.005 313 D HN 0.857 nan 8.370 nan 0.000 0.450 314 N N 1.353 120.051 118.700 -0.002 0.000 3.034 314 N HA 0.187 4.876 4.740 -0.085 0.000 0.265 314 N C 0.026 175.502 175.510 -0.058 0.000 1.166 314 N CA 0.192 53.223 53.050 -0.031 0.000 1.081 314 N CB 0.835 39.301 38.487 -0.035 0.000 1.378 314 N HN 0.698 nan 8.380 nan 0.000 0.520 315 T N -1.876 112.639 114.554 -0.065 0.000 2.771 315 T HA 0.145 4.445 4.350 -0.085 0.000 0.290 315 T C 1.683 176.305 174.700 -0.130 0.000 1.005 315 T CA -0.690 61.354 62.100 -0.093 0.000 0.944 315 T CB 1.004 69.834 68.868 -0.063 0.000 1.147 315 T HN 0.041 nan 8.240 nan 0.000 0.534 316 L N 0.820 121.975 121.223 -0.114 0.000 1.994 316 L HA 0.026 4.315 4.340 -0.085 0.000 0.208 316 L C 2.682 179.504 176.870 -0.080 0.000 1.071 316 L CA 2.619 57.432 54.840 -0.044 0.000 0.745 316 L CB -1.929 40.173 42.059 0.071 0.000 0.892 316 L HN 1.026 nan 8.230 nan 0.000 0.431 317 G N -0.209 108.561 108.800 -0.050 0.000 2.631 317 G HA2 -0.417 3.492 3.960 -0.085 0.000 0.219 317 G HA3 -0.417 3.492 3.960 -0.085 0.000 0.219 317 G C 1.410 175.806 174.900 -0.840 0.000 1.214 317 G CA 1.181 46.112 45.100 -0.281 0.000 0.785 317 G HN 0.578 nan 8.290 nan 0.000 0.596 318 E N -0.338 119.120 120.200 -1.236 0.000 2.070 318 E HA -0.141 4.158 4.350 -0.085 0.000 0.197 318 E C 2.674 179.020 176.600 -0.425 0.000 1.004 318 E CA 1.609 57.384 56.400 -1.041 0.000 0.805 318 E CB -0.221 29.186 29.700 -0.489 0.000 0.744 318 E HN 0.246 nan 8.360 nan 0.000 0.451 319 V N 0.853 120.606 119.914 -0.269 0.000 2.295 319 V HA -0.242 3.828 4.120 -0.085 0.000 0.246 319 V C 2.519 178.540 176.094 -0.122 0.000 1.049 319 V CA 1.622 63.834 62.300 -0.147 0.000 1.024 319 V CB -0.481 31.283 31.823 -0.099 0.000 0.648 319 V HN 0.489 nan 8.190 nan 0.000 0.447 320 V N 0.653 120.492 119.914 -0.125 0.000 2.392 320 V HA -0.225 3.844 4.120 -0.085 0.000 0.249 320 V C 2.476 178.521 176.094 -0.081 0.000 1.059 320 V CA 2.380 64.629 62.300 -0.084 0.000 1.051 320 V CB -0.837 30.951 31.823 -0.058 0.000 0.658 320 V HN 0.438 nan 8.190 nan 0.000 0.455 321 A N -0.660 122.080 122.820 -0.134 0.000 1.940 321 A HA -0.273 3.997 4.320 -0.085 0.000 0.219 321 A C 2.159 179.719 177.584 -0.041 0.000 1.176 321 A CA 2.162 54.153 52.037 -0.077 0.000 0.631 321 A CB -0.596 18.343 19.000 -0.102 0.000 0.814 321 A HN 0.732 nan 8.150 nan 0.000 0.446 322 Q N -0.886 118.876 119.800 -0.062 0.000 2.046 322 Q HA -0.010 4.279 4.340 -0.085 0.000 0.200 322 Q C 2.270 178.256 176.000 -0.023 0.000 0.975 322 Q CA 1.150 56.934 55.803 -0.032 0.000 0.836 322 Q CB -0.362 28.352 28.738 -0.040 0.000 0.896 322 Q HN 0.658 nan 8.270 nan 0.000 0.428 323 A N 0.273 123.074 122.820 -0.031 0.000 2.272 323 A HA 0.021 4.290 4.320 -0.085 0.000 0.213 323 A C 1.524 179.099 177.584 -0.014 0.000 1.183 323 A CA 1.122 53.145 52.037 -0.022 0.000 0.719 323 A CB -0.877 18.108 19.000 -0.026 0.000 0.771 323 A HN 0.556 nan 8.150 nan 0.000 0.484 324 G N -1.946 106.848 108.800 -0.010 0.000 2.136 324 G HA2 -0.216 3.693 3.960 -0.085 0.000 0.242 324 G HA3 -0.216 3.693 3.960 -0.085 0.000 0.242 324 G C 0.041 174.942 174.900 0.002 0.000 0.989 324 G CA 0.283 45.383 45.100 -0.000 0.000 0.682 324 G HN 0.470 nan 8.290 nan 0.000 0.522 325 L N 0.506 121.727 121.223 -0.004 0.000 2.371 325 L HA 0.411 4.701 4.340 -0.085 0.000 0.272 325 L C 0.679 177.560 176.870 0.018 0.000 1.124 325 L CA -0.633 54.209 54.840 0.002 0.000 0.816 325 L CB 0.809 42.863 42.059 -0.008 0.000 1.129 325 L HN -0.042 nan 8.230 nan 0.000 0.448 326 K N 3.574 123.995 120.400 0.035 0.000 2.172 326 K HA 0.317 4.586 4.320 -0.085 0.000 0.276 326 K C -0.584 176.076 176.600 0.100 0.000 1.013 326 K CA -0.423 55.908 56.287 0.074 0.000 0.913 326 K CB 1.664 34.209 32.500 0.076 0.000 1.055 326 K HN 0.591 nan 8.250 nan 0.000 0.461 327 Q N 1.205 121.064 119.800 0.099 0.000 2.423 327 Q HA 0.678 4.967 4.340 -0.085 0.000 0.278 327 Q C -1.359 174.585 176.000 -0.093 0.000 1.097 327 Q CA -1.197 54.616 55.803 0.017 0.000 0.809 327 Q CB 1.920 30.653 28.738 -0.008 0.000 1.391 327 Q HN 0.347 nan 8.270 nan 0.000 0.428 328 L N 1.639 122.708 121.223 -0.257 0.000 2.404 328 L HA 0.546 4.835 4.340 -0.085 0.000 0.272 328 L C -1.489 175.213 176.870 -0.281 0.000 0.980 328 L CA -0.459 54.130 54.840 -0.419 0.000 0.836 328 L CB 1.701 43.218 42.059 -0.902 0.000 1.238 328 L HN 0.622 nan 8.230 nan 0.000 0.408 329 R N 6.134 126.509 120.500 -0.208 0.000 2.368 329 R HA 0.686 4.975 4.340 -0.085 0.000 0.302 329 R C -0.977 175.257 176.300 -0.110 0.000 1.002 329 R CA -0.607 55.378 56.100 -0.191 0.000 0.929 329 R CB 1.728 31.919 30.300 -0.182 0.000 1.073 329 R HN 0.839 nan 8.270 nan 0.000 0.464 330 I N -0.117 120.401 120.570 -0.085 0.000 2.743 330 I HA 0.622 4.741 4.170 -0.085 0.000 0.292 330 I C -1.738 174.402 176.117 0.037 0.000 1.343 330 I CA -0.331 60.978 61.300 0.015 0.000 1.038 330 I CB 2.012 40.000 38.000 -0.020 0.000 1.311 330 I HN 0.822 nan 8.210 nan 0.000 0.426 331 A N 5.348 128.255 122.820 0.145 0.000 2.515 331 A HA 0.539 4.808 4.320 -0.085 0.000 0.292 331 A C -1.463 176.222 177.584 0.169 0.000 1.065 331 A CA -0.632 51.490 52.037 0.141 0.000 0.641 331 A CB 1.298 20.380 19.000 0.136 0.000 1.306 331 A HN 0.803 nan 8.150 nan 0.000 0.441 332 E N -0.222 120.060 120.200 0.136 0.000 2.342 332 E HA 0.441 4.740 4.350 -0.085 0.000 0.257 332 E C 0.374 177.041 176.600 0.111 0.000 1.150 332 E CA 0.128 56.587 56.400 0.099 0.000 0.926 332 E CB 0.349 30.099 29.700 0.084 0.000 1.074 332 E HN 0.454 nan 8.360 nan 0.000 0.449 333 T N 0.569 115.161 114.554 0.063 0.000 2.760 333 T HA -0.175 4.125 4.350 -0.085 0.000 0.269 333 T C 1.252 176.029 174.700 0.128 0.000 1.047 333 T CA 1.557 63.699 62.100 0.069 0.000 1.139 333 T CB -0.190 68.703 68.868 0.041 0.000 0.855 333 T HN 0.433 nan 8.240 nan 0.000 0.471 334 E N 0.522 120.774 120.200 0.086 0.000 2.347 334 E HA -0.021 4.278 4.350 -0.085 0.000 0.196 334 E C 1.408 178.122 176.600 0.189 0.000 1.008 334 E CA 0.787 57.232 56.400 0.075 0.000 0.852 334 E CB 0.159 29.804 29.700 -0.091 0.000 0.783 334 E HN 0.393 nan 8.360 nan 0.000 0.505 335 K N -1.142 119.392 120.400 0.224 0.000 2.533 335 K HA 0.055 4.324 4.320 -0.085 0.000 0.202 335 K C 1.095 177.857 176.600 0.269 0.000 1.096 335 K CA -0.300 56.177 56.287 0.316 0.000 1.056 335 K CB 0.116 32.684 32.500 0.113 0.000 0.890 335 K HN 0.056 nan 8.250 nan 0.000 0.552 336 Y N 3.266 123.629 120.300 0.104 0.000 2.145 336 Y HA -0.096 4.403 4.550 -0.084 0.000 0.286 336 Y C -1.060 174.856 175.900 0.026 0.000 1.145 336 Y CA 1.525 59.654 58.100 0.049 0.000 1.148 336 Y CB -0.697 37.782 38.460 0.032 0.000 0.981 336 Y HN -0.002 nan 8.280 nan 0.000 0.507 337 P HA -0.138 nan 4.420 nan 0.000 0.222 337 P C 1.072 178.315 177.300 -0.094 0.000 1.147 337 P CA 1.862 64.862 63.100 -0.166 0.000 0.790 337 P CB -0.104 31.479 31.700 -0.196 0.000 0.780 338 H N -0.885 118.247 119.070 0.103 0.000 2.372 338 H HA 0.002 4.508 4.556 -0.084 0.000 0.301 338 H C 1.738 177.043 175.328 -0.037 0.000 1.065 338 H CA 1.668 57.706 56.048 -0.017 0.000 1.364 338 H CB -0.703 28.737 29.762 -0.537 0.000 1.406 338 H HN 0.074 nan 8.280 nan 0.000 0.521 339 V N 0.211 120.124 119.914 -0.001 0.000 3.510 339 V HA -0.021 4.048 4.120 -0.085 0.000 0.270 339 V C 1.821 177.870 176.094 -0.074 0.000 1.201 339 V CA 1.274 63.553 62.300 -0.035 0.000 1.166 339 V CB -0.696 31.050 31.823 -0.128 0.000 0.825 339 V HN 0.458 nan 8.190 nan 0.000 0.484 340 T N -3.020 111.481 114.554 -0.089 0.000 3.422 340 T HA 0.211 4.511 4.350 -0.085 0.000 0.192 340 T C 1.458 176.174 174.700 0.026 0.000 0.857 340 T CA 0.758 62.786 62.100 -0.120 0.000 1.400 340 T CB -0.660 67.968 68.868 -0.399 0.000 1.864 340 T HN 0.204 nan 8.240 nan 0.000 0.415 341 F N 1.904 121.722 119.950 -0.220 0.000 2.015 341 F HA -0.101 4.375 4.527 -0.085 0.000 0.297 341 F C 2.024 177.702 175.800 -0.203 0.000 1.141 341 F CA 1.851 59.669 58.000 -0.303 0.000 1.192 341 F CB -0.753 37.901 39.000 -0.576 0.000 0.957 341 F HN 0.193 nan 8.300 nan 0.000 0.491 342 F N -0.863 119.303 119.950 0.359 0.000 2.171 342 F HA -0.144 4.333 4.527 -0.085 0.000 0.300 342 F C 2.281 178.200 175.800 0.199 0.000 1.090 342 F CA 1.423 59.588 58.000 0.275 0.000 1.293 342 F CB -1.395 37.794 39.000 0.314 0.000 1.013 342 F HN 0.051 nan 8.300 nan 0.000 0.486 343 F N 0.332 120.450 119.950 0.279 0.000 2.216 343 F HA -0.168 4.306 4.527 -0.087 0.000 0.300 343 F C 2.294 178.170 175.800 0.126 0.000 1.085 343 F CA 1.323 59.447 58.000 0.206 0.000 1.326 343 F CB -0.359 38.748 39.000 0.178 0.000 1.027 343 F HN -0.236 nan 8.300 nan 0.000 0.497 344 S N -0.054 115.816 115.700 0.282 0.000 2.607 344 S HA 0.188 4.607 4.470 -0.085 0.000 0.224 344 S C 1.042 175.675 174.600 0.055 0.000 0.969 344 S CA 0.699 59.032 58.200 0.222 0.000 0.927 344 S CB -0.736 62.583 63.200 0.198 0.000 0.772 344 S HN 0.723 nan 8.310 nan 0.000 0.533 345 G N 0.925 109.713 108.800 -0.020 0.000 2.303 345 G HA2 0.033 3.942 3.960 -0.085 0.000 0.260 345 G HA3 0.033 3.942 3.960 -0.085 0.000 0.260 345 G C 0.560 175.352 174.900 -0.181 0.000 1.106 345 G CA -0.141 44.929 45.100 -0.050 0.000 0.900 345 G HN 1.195 nan 8.290 nan 0.000 0.495 346 G N -0.888 107.683 108.800 -0.381 0.000 2.350 346 G HA2 -0.138 3.771 3.960 -0.085 0.000 0.298 346 G HA3 -0.138 3.771 3.960 -0.085 0.000 0.298 346 G C 0.143 174.334 174.900 -1.182 0.000 1.037 346 G CA 1.196 45.713 45.100 -0.971 0.000 1.074 346 G HN 1.446 nan 8.290 nan 0.000 0.511 347 R N -0.110 119.727 120.500 -1.106 0.000 2.473 347 R HA 0.388 4.677 4.340 -0.085 0.000 0.303 347 R C 1.191 177.192 176.300 -0.500 0.000 1.002 347 R CA -0.307 55.418 56.100 -0.625 0.000 0.884 347 R CB 0.682 30.758 30.300 -0.374 0.000 1.173 347 R HN 0.357 nan 8.270 nan 0.000 0.464 348 E N 3.639 123.679 120.200 -0.267 0.000 2.038 348 E HA -0.118 4.181 4.350 -0.085 0.000 0.195 348 E C 0.071 176.611 176.600 -0.101 0.000 1.000 348 E CA 1.309 57.695 56.400 -0.023 0.000 0.803 348 E CB 0.048 29.782 29.700 0.055 0.000 0.750 348 E HN 0.641 nan 8.360 nan 0.000 0.448 349 A N 1.313 124.031 122.820 -0.170 0.000 2.425 349 A HA 0.060 4.329 4.320 -0.085 0.000 0.242 349 A C -0.254 177.173 177.584 -0.262 0.000 1.077 349 A CA -0.089 51.839 52.037 -0.183 0.000 0.781 349 A CB 0.257 19.143 19.000 -0.190 0.000 1.020 349 A HN 0.319 nan 8.150 nan 0.000 0.494 350 E N 0.401 120.502 120.200 -0.166 0.000 2.354 350 E HA 0.325 4.625 4.350 -0.085 0.000 0.269 350 E C -1.047 175.462 176.600 -0.153 0.000 1.036 350 E CA 0.003 56.331 56.400 -0.120 0.000 0.876 350 E CB 0.569 30.260 29.700 -0.016 0.000 1.009 350 E HN 0.500 nan 8.360 nan 0.000 0.416 351 F N 2.274 122.223 119.950 -0.001 0.000 2.403 351 F HA 0.205 4.682 4.527 -0.083 0.000 0.320 351 F C -1.662 174.143 175.800 0.009 0.000 1.176 351 F CA -2.073 55.929 58.000 0.003 0.000 1.206 351 F CB -0.119 38.886 39.000 0.008 0.000 1.235 351 F HN 0.268 nan 8.300 nan 0.000 0.565 352 P HA 0.141 nan 4.420 nan 0.000 0.266 352 P C 0.461 177.834 177.300 0.121 0.000 1.195 352 P CA 0.919 64.100 63.100 0.134 0.000 0.768 352 P CB 0.411 32.174 31.700 0.104 0.000 0.838 353 G N 1.036 109.890 108.800 0.089 0.000 2.196 353 G HA2 -0.312 3.597 3.960 -0.085 0.000 0.268 353 G HA3 -0.312 3.597 3.960 -0.085 0.000 0.268 353 G C 0.204 175.163 174.900 0.098 0.000 0.975 353 G CA 0.176 45.325 45.100 0.082 0.000 0.648 353 G HN 0.662 nan 8.290 nan 0.000 0.538 354 E N 0.651 120.919 120.200 0.113 0.000 2.259 354 E HA 0.482 4.781 4.350 -0.085 0.000 0.281 354 E C -0.034 176.614 176.600 0.079 0.000 1.037 354 E CA -0.437 56.024 56.400 0.101 0.000 0.854 354 E CB 0.432 30.221 29.700 0.148 0.000 1.051 354 E HN 0.436 nan 8.360 nan 0.000 0.409 355 E N 4.379 124.613 120.200 0.056 0.000 2.212 355 E HA 0.330 4.629 4.350 -0.085 0.000 0.268 355 E C -1.084 175.518 176.600 0.003 0.000 0.902 355 E CA -0.851 55.584 56.400 0.057 0.000 0.779 355 E CB 1.017 30.800 29.700 0.138 0.000 1.172 355 E HN 0.449 nan 8.360 nan 0.000 0.409 356 R N 3.926 124.452 120.500 0.045 0.000 2.439 356 R HA 0.424 4.713 4.340 -0.085 0.000 0.310 356 R C -0.526 175.856 176.300 0.138 0.000 0.955 356 R CA -0.913 55.230 56.100 0.070 0.000 0.853 356 R CB 1.126 31.477 30.300 0.084 0.000 1.171 356 R HN 0.529 nan 8.270 nan 0.000 0.449 357 I N 1.175 121.827 120.570 0.137 0.000 2.474 357 I HA 0.490 4.609 4.170 -0.085 0.000 0.294 357 I C -1.338 174.882 176.117 0.171 0.000 1.005 357 I CA -0.961 60.414 61.300 0.126 0.000 1.113 357 I CB 1.736 39.777 38.000 0.069 0.000 1.289 357 I HN 0.538 nan 8.210 nan 0.000 0.436 358 L N 7.999 129.235 121.223 0.022 0.000 2.349 358 L HA 0.645 4.934 4.340 -0.085 0.000 0.278 358 L C -1.483 175.335 176.870 -0.087 0.000 0.996 358 L CA -0.355 54.386 54.840 -0.164 0.000 0.825 358 L CB 1.351 43.010 42.059 -0.667 0.000 1.243 358 L HN 0.521 nan 8.230 nan 0.000 0.412 359 I N 4.357 124.912 120.570 -0.025 0.000 2.312 359 I HA 0.274 4.393 4.170 -0.085 0.000 0.290 359 I C 0.195 176.310 176.117 -0.003 0.000 1.008 359 I CA -0.333 60.971 61.300 0.008 0.000 1.226 359 I CB 0.829 38.863 38.000 0.056 0.000 1.371 359 I HN 0.718 nan 8.210 nan 0.000 0.468 360 N N 3.550 122.245 118.700 -0.007 0.000 2.356 360 N HA 0.006 4.696 4.740 -0.085 0.000 0.252 360 N C 0.074 175.616 175.510 0.054 0.000 1.241 360 N CA 0.308 53.363 53.050 0.008 0.000 0.861 360 N CB 0.538 39.030 38.487 0.009 0.000 1.075 360 N HN 0.500 nan 8.380 nan 0.000 0.461 361 S N 2.181 117.928 115.700 0.079 0.000 2.584 361 S HA 0.232 4.651 4.470 -0.085 0.000 0.273 361 S C -2.066 172.638 174.600 0.173 0.000 1.311 361 S CA -1.203 57.083 58.200 0.143 0.000 1.034 361 S CB 0.601 63.905 63.200 0.173 0.000 0.939 361 S HN 0.418 nan 8.310 nan 0.000 0.513 362 P HA 0.034 nan 4.420 nan 0.000 0.265 362 P C -0.745 176.607 177.300 0.088 0.000 1.187 362 P CA -0.166 63.016 63.100 0.137 0.000 0.766 362 P CB 0.288 32.075 31.700 0.145 0.000 0.820 363 K N 2.402 122.823 120.400 0.036 0.000 2.062 363 K HA 0.265 4.534 4.320 -0.085 0.000 0.251 363 K C -0.664 175.902 176.600 -0.057 0.000 1.113 363 K CA 0.314 56.600 56.287 -0.003 0.000 1.096 363 K CB -0.781 31.720 32.500 0.001 0.000 1.099 363 K HN 0.204 nan 8.250 nan 0.000 0.350 364 V N 2.312 122.142 119.914 -0.141 0.000 3.077 364 V HA 0.434 4.503 4.120 -0.085 0.000 0.299 364 V C 0.231 176.065 176.094 -0.434 0.000 1.276 364 V CA -0.486 61.653 62.300 -0.268 0.000 0.993 364 V CB 1.904 33.547 31.823 -0.301 0.000 1.076 364 V HN 0.703 nan 8.190 nan 0.000 0.434 365 A N 2.478 125.098 122.820 -0.332 0.000 2.773 365 A HA 0.102 4.371 4.320 -0.085 0.000 0.185 365 A C 1.625 178.972 177.584 -0.394 0.000 1.559 365 A CA 1.455 53.325 52.037 -0.278 0.000 0.663 365 A CB -0.844 18.076 19.000 -0.134 0.000 1.098 365 A HN 1.322 nan 8.150 nan 0.000 0.495 366 T N -5.016 109.433 114.554 -0.175 0.000 3.272 366 T HA 0.267 4.567 4.350 -0.085 0.000 0.250 366 T C 0.272 175.049 174.700 0.128 0.000 1.082 366 T CA 0.769 62.874 62.100 0.009 0.000 0.968 366 T CB -0.639 68.259 68.868 0.050 0.000 1.015 366 T HN 0.591 nan 8.240 nan 0.000 0.563 367 Y N 1.106 121.433 120.300 0.044 0.000 4.893 367 Y HA -0.337 4.162 4.550 -0.083 0.000 0.257 367 Y C 1.477 177.403 175.900 0.043 0.000 0.958 367 Y CA 1.013 59.142 58.100 0.049 0.000 1.897 367 Y CB -2.233 36.266 38.460 0.065 0.000 1.352 367 Y HN 0.591 nan 8.280 nan 0.000 0.499 368 D N 0.975 121.458 120.400 0.139 0.000 2.277 368 D HA -0.061 4.528 4.640 -0.085 0.000 0.208 368 D C 1.575 177.907 176.300 0.054 0.000 0.962 368 D CA 1.444 55.497 54.000 0.089 0.000 0.865 368 D CB -0.306 40.534 40.800 0.066 0.000 0.939 368 D HN 0.465 nan 8.370 nan 0.000 0.510 369 L N -0.341 120.902 121.223 0.033 0.000 2.291 369 L HA 0.199 4.488 4.340 -0.085 0.000 0.214 369 L C 1.395 178.281 176.870 0.027 0.000 1.120 369 L CA 0.793 55.642 54.840 0.015 0.000 0.799 369 L CB -1.244 40.809 42.059 -0.011 0.000 0.925 369 L HN -0.145 nan 8.230 nan 0.000 0.446 370 K N 0.381 120.814 120.400 0.054 0.000 2.762 370 K HA 0.360 4.630 4.320 -0.085 0.000 0.180 370 K C -2.035 174.632 176.600 0.112 0.000 1.067 370 K CA -1.538 54.795 56.287 0.077 0.000 0.973 370 K CB 0.989 33.538 32.500 0.083 0.000 1.290 370 K HN -0.099 nan 8.250 nan 0.000 0.604 371 P HA -0.151 nan 4.420 nan 0.000 0.223 371 P C 0.039 177.388 177.300 0.080 0.000 1.144 371 P CA 1.066 64.213 63.100 0.079 0.000 0.783 371 P CB 0.291 32.021 31.700 0.050 0.000 0.771 372 E N -1.751 118.510 120.200 0.102 0.000 2.318 372 E HA 0.022 4.321 4.350 -0.085 0.000 0.193 372 E C 1.070 177.743 176.600 0.122 0.000 0.998 372 E CA 0.115 56.593 56.400 0.129 0.000 0.859 372 E CB -0.235 29.586 29.700 0.202 0.000 0.812 372 E HN 0.101 nan 8.360 nan 0.000 0.492 373 M N -0.510 119.176 119.600 0.143 0.000 7.319 373 M HA -0.353 4.076 4.480 -0.085 0.000 0.329 373 M C 0.934 177.319 176.300 0.142 0.000 0.480 373 M CA 1.675 57.075 55.300 0.165 0.000 1.311 373 M CB -1.136 31.532 32.600 0.113 0.000 0.421 373 M HN -0.029 nan 8.290 nan 0.000 0.888 374 S N 0.007 115.774 115.700 0.113 0.000 2.568 374 S HA 0.317 4.736 4.470 -0.085 0.000 0.232 374 S C 1.038 175.692 174.600 0.090 0.000 0.975 374 S CA 0.146 58.413 58.200 0.112 0.000 0.949 374 S CB -0.299 62.963 63.200 0.102 0.000 0.829 374 S HN 0.429 nan 8.310 nan 0.000 0.479 375 I N 0.156 120.731 120.570 0.009 0.000 2.151 375 I HA -0.232 3.887 4.170 -0.085 0.000 0.243 375 I C 1.805 177.833 176.117 -0.149 0.000 1.080 375 I CA 1.837 63.040 61.300 -0.161 0.000 1.339 375 I CB -1.010 36.659 38.000 -0.553 0.000 1.039 375 I HN 0.241 nan 8.210 nan 0.000 0.409 376 Y N 0.722 121.018 120.300 -0.007 0.000 2.274 376 Y HA -0.184 4.316 4.550 -0.083 0.000 0.290 376 Y C 2.746 178.673 175.900 0.045 0.000 1.145 376 Y CA 1.748 59.856 58.100 0.013 0.000 1.203 376 Y CB -0.471 37.992 38.460 0.004 0.000 0.984 376 Y HN 0.292 nan 8.280 nan 0.000 0.533 377 E N 0.029 120.339 120.200 0.183 0.000 2.072 377 E HA -0.133 4.166 4.350 -0.085 0.000 0.190 377 E C 2.137 178.805 176.600 0.114 0.000 0.982 377 E CA 1.248 57.726 56.400 0.130 0.000 0.803 377 E CB 0.006 29.769 29.700 0.106 0.000 0.755 377 E HN 0.267 nan 8.360 nan 0.000 0.453 378 V N 0.897 120.883 119.914 0.121 0.000 2.295 378 V HA -0.256 3.814 4.120 -0.085 0.000 0.246 378 V C 2.394 178.582 176.094 0.156 0.000 1.049 378 V CA 2.158 64.540 62.300 0.138 0.000 1.024 378 V CB -0.985 30.949 31.823 0.185 0.000 0.648 378 V HN 0.317 nan 8.190 nan 0.000 0.447 379 T N -0.057 114.598 114.554 0.169 0.000 2.652 379 T HA -0.225 4.074 4.350 -0.085 0.000 0.267 379 T C 1.658 176.435 174.700 0.128 0.000 1.039 379 T CA 1.971 64.173 62.100 0.170 0.000 1.153 379 T CB -0.492 68.427 68.868 0.085 0.000 0.863 379 T HN 0.484 nan 8.240 nan 0.000 0.428 380 D N 1.284 121.757 120.400 0.120 0.000 2.126 380 D HA -0.090 4.499 4.640 -0.085 0.000 0.190 380 D C 2.271 178.622 176.300 0.085 0.000 1.001 380 D CA 1.484 55.546 54.000 0.102 0.000 0.841 380 D CB -0.513 40.348 40.800 0.102 0.000 0.949 380 D HN 0.418 nan 8.370 nan 0.000 0.446 381 A N -0.099 122.771 122.820 0.084 0.000 1.969 381 A HA -0.071 4.198 4.320 -0.085 0.000 0.218 381 A C 2.206 179.832 177.584 0.071 0.000 1.169 381 A CA 0.801 52.882 52.037 0.072 0.000 0.635 381 A CB -0.660 18.382 19.000 0.069 0.000 0.810 381 A HN 0.273 nan 8.150 nan 0.000 0.445 382 L N -0.577 120.689 121.223 0.071 0.000 2.109 382 L HA -0.075 4.215 4.340 -0.085 0.000 0.207 382 L C 2.316 179.222 176.870 0.059 0.000 1.086 382 L CA 0.969 55.841 54.840 0.055 0.000 0.760 382 L CB -0.032 42.048 42.059 0.035 0.000 0.910 382 L HN 0.194 nan 8.230 nan 0.000 0.437 383 V N -0.096 119.859 119.914 0.067 0.000 2.548 383 V HA -0.234 3.835 4.120 -0.085 0.000 0.249 383 V C 2.201 178.328 176.094 0.055 0.000 1.055 383 V CA 1.639 63.975 62.300 0.060 0.000 1.065 383 V CB -0.795 31.069 31.823 0.068 0.000 0.681 383 V HN 0.534 nan 8.190 nan 0.000 0.462 384 N N 0.871 119.606 118.700 0.058 0.000 2.036 384 N HA -0.217 4.472 4.740 -0.085 0.000 0.195 384 N C 1.836 177.377 175.510 0.052 0.000 1.037 384 N CA 1.961 55.042 53.050 0.052 0.000 0.855 384 N CB -0.149 38.371 38.487 0.054 0.000 1.033 384 N HN 0.491 nan 8.380 nan 0.000 0.423 385 E N 0.075 120.321 120.200 0.075 0.000 2.110 385 E HA -0.142 4.157 4.350 -0.085 0.000 0.193 385 E C 2.264 178.908 176.600 0.074 0.000 0.988 385 E CA 0.867 57.329 56.400 0.103 0.000 0.804 385 E CB -0.277 29.554 29.700 0.219 0.000 0.745 385 E HN 0.554 nan 8.360 nan 0.000 0.458 386 I N 1.591 122.202 120.570 0.068 0.000 2.142 386 I HA -0.251 3.868 4.170 -0.085 0.000 0.240 386 I C 2.785 178.915 176.117 0.020 0.000 1.078 386 I CA 1.229 62.554 61.300 0.042 0.000 1.343 386 I CB -0.428 37.592 38.000 0.033 0.000 1.046 386 I HN 0.093 nan 8.210 nan 0.000 0.405 387 E N 1.617 121.831 120.200 0.024 0.000 2.169 387 E HA -0.313 3.986 4.350 -0.085 0.000 0.202 387 E C 1.455 178.057 176.600 0.003 0.000 1.016 387 E CA 1.919 58.329 56.400 0.016 0.000 0.817 387 E CB -0.314 29.400 29.700 0.023 0.000 0.736 387 E HN 0.610 nan 8.360 nan 0.000 0.462 388 N N 0.419 119.117 118.700 -0.003 0.000 2.398 388 N HA -0.057 4.632 4.740 -0.085 0.000 0.188 388 N C -0.677 174.802 175.510 -0.052 0.000 1.122 388 N CA 0.433 53.469 53.050 -0.024 0.000 0.866 388 N CB 0.229 38.701 38.487 -0.026 0.000 0.970 388 N HN 0.159 nan 8.380 nan 0.000 0.462 389 D N 0.846 121.218 120.400 -0.045 0.000 2.737 389 D HA -0.217 4.372 4.640 -0.085 0.000 0.233 389 D C 0.666 176.897 176.300 -0.114 0.000 1.155 389 D CA 0.904 54.869 54.000 -0.058 0.000 0.667 389 D CB -1.341 39.434 40.800 -0.041 0.000 1.060 389 D HN 0.629 nan 8.370 nan 0.000 0.427 390 K N -0.531 119.734 120.400 -0.225 0.000 2.358 390 K HA 0.017 4.287 4.320 -0.085 0.000 0.197 390 K C 0.136 176.411 176.600 -0.542 0.000 1.025 390 K CA 0.061 56.111 56.287 -0.394 0.000 1.104 390 K CB 0.551 32.803 32.500 -0.414 0.000 0.855 390 K HN 0.256 nan 8.250 nan 0.000 0.531 391 H N 0.954 120.016 119.070 -0.013 0.000 2.600 391 H HA 0.181 4.687 4.556 -0.085 0.000 0.357 391 H C -0.467 174.846 175.328 -0.026 0.000 1.106 391 H CA -0.743 55.294 56.048 -0.018 0.000 1.193 391 H CB 2.023 31.771 29.762 -0.023 0.000 1.594 391 H HN 0.046 nan 8.280 nan 0.000 0.526 392 D N 1.274 121.727 120.400 0.088 0.000 2.183 392 D HA -0.043 4.546 4.640 -0.085 0.000 0.205 392 D C 0.711 177.022 176.300 0.017 0.000 0.962 392 D CA 0.924 54.944 54.000 0.032 0.000 0.849 392 D CB 1.053 41.861 40.800 0.014 0.000 0.978 392 D HN 0.147 nan 8.370 nan 0.000 0.488 393 V N 1.268 121.194 119.914 0.019 0.000 2.540 393 V HA 0.424 4.494 4.120 -0.085 0.000 0.302 393 V C -1.224 174.831 176.094 -0.064 0.000 1.035 393 V CA -0.728 61.558 62.300 -0.024 0.000 0.873 393 V CB 1.777 33.584 31.823 -0.026 0.000 0.992 393 V HN -0.118 nan 8.190 nan 0.000 0.428 394 I N 7.497 128.009 120.570 -0.097 0.000 2.378 394 I HA 0.502 4.622 4.170 -0.085 0.000 0.291 394 I C -0.704 175.294 176.117 -0.198 0.000 0.992 394 I CA -0.608 60.598 61.300 -0.156 0.000 1.154 394 I CB 1.849 39.773 38.000 -0.128 0.000 1.315 394 I HN 0.384 nan 8.210 nan 0.000 0.448 395 I N 7.435 127.847 120.570 -0.263 0.000 2.359 395 I HA 0.390 4.509 4.170 -0.085 0.000 0.284 395 I C -0.477 175.477 176.117 -0.271 0.000 1.018 395 I CA -0.366 60.731 61.300 -0.337 0.000 1.173 395 I CB 1.270 38.897 38.000 -0.622 0.000 1.326 395 I HN 0.459 nan 8.210 nan 0.000 0.462 396 L N 6.948 128.025 121.223 -0.244 0.000 2.346 396 L HA 0.534 4.824 4.340 -0.085 0.000 0.276 396 L C -0.642 176.096 176.870 -0.219 0.000 1.006 396 L CA -0.342 54.344 54.840 -0.256 0.000 0.817 396 L CB 2.128 43.959 42.059 -0.380 0.000 1.272 396 L HN 0.592 nan 8.230 nan 0.000 0.421 397 N N 3.909 122.524 118.700 -0.141 0.000 2.354 397 N HA 0.314 5.004 4.740 -0.085 0.000 0.287 397 N C -1.681 173.827 175.510 -0.003 0.000 1.016 397 N CA -0.393 52.636 53.050 -0.035 0.000 0.871 397 N CB 1.394 39.950 38.487 0.114 0.000 1.299 397 N HN 0.266 nan 8.380 nan 0.000 0.482 398 F N 2.007 121.963 119.950 0.008 0.000 2.391 398 F HA 0.424 4.900 4.527 -0.086 0.000 0.359 398 F C 1.240 177.036 175.800 -0.007 0.000 1.122 398 F CA -1.057 56.936 58.000 -0.010 0.000 1.120 398 F CB 1.297 40.281 39.000 -0.027 0.000 1.142 398 F HN 0.674 nan 8.300 nan 0.000 0.483 399 A N 3.378 126.308 122.820 0.184 0.000 2.238 399 A HA 0.024 4.293 4.320 -0.085 0.000 0.210 399 A C 1.845 179.449 177.584 0.033 0.000 1.179 399 A CA 0.276 52.359 52.037 0.078 0.000 0.827 399 A CB -0.452 18.571 19.000 0.039 0.000 0.856 399 A HN 0.751 nan 8.150 nan 0.000 0.488 400 N N 0.026 118.745 118.700 0.032 0.000 2.120 400 N HA -0.167 4.522 4.740 -0.085 0.000 0.188 400 N C 1.459 176.973 175.510 0.006 0.000 1.024 400 N CA 1.754 54.805 53.050 0.002 0.000 0.852 400 N CB -0.269 38.199 38.487 -0.031 0.000 1.003 400 N HN 0.512 nan 8.380 nan 0.000 0.424 401 C N 0.439 119.746 119.300 0.011 0.000 2.450 401 C HA -0.047 4.362 4.460 -0.085 0.000 0.279 401 C C 2.439 177.404 174.990 -0.041 0.000 1.335 401 C CA 0.183 59.193 59.018 -0.013 0.000 1.749 401 C CB -0.919 26.826 27.740 0.008 0.000 1.963 401 C HN 0.468 nan 8.230 nan 0.000 0.501 402 D N 0.285 120.668 120.400 -0.028 0.000 2.120 402 D HA -0.070 4.520 4.640 -0.085 0.000 0.202 402 D C 2.251 178.594 176.300 0.072 0.000 0.972 402 D CA 1.167 55.151 54.000 -0.027 0.000 0.837 402 D CB -0.020 40.789 40.800 0.015 0.000 0.989 402 D HN 0.108 nan 8.370 nan 0.000 0.469 403 M N 0.232 119.888 119.600 0.094 0.000 2.200 403 M HA -0.012 4.418 4.480 -0.085 0.000 0.265 403 M C 2.310 178.701 176.300 0.151 0.000 1.066 403 M CA 0.628 56.003 55.300 0.126 0.000 1.127 403 M CB -1.000 31.534 32.600 -0.111 0.000 1.379 403 M HN 0.056 nan 8.290 nan 0.000 0.420 404 V N 0.360 120.326 119.914 0.087 0.000 2.719 404 V HA -0.001 4.068 4.120 -0.085 0.000 0.252 404 V C 2.189 178.315 176.094 0.053 0.000 1.065 404 V CA 1.784 64.139 62.300 0.090 0.000 1.086 404 V CB -0.601 31.257 31.823 0.058 0.000 0.700 404 V HN 0.509 nan 8.190 nan 0.000 0.467 405 G N -1.931 106.866 108.800 -0.004 0.000 2.534 405 G HA2 -0.171 3.738 3.960 -0.085 0.000 0.217 405 G HA3 -0.171 3.738 3.960 -0.085 0.000 0.217 405 G C 1.294 176.148 174.900 -0.078 0.000 1.128 405 G CA 0.387 45.445 45.100 -0.070 0.000 0.784 405 G HN 0.617 nan 8.290 nan 0.000 0.542 406 H N 0.978 120.095 119.070 0.079 0.000 2.546 406 H HA -0.030 4.476 4.556 -0.084 0.000 0.277 406 H C 2.748 178.109 175.328 0.054 0.000 1.004 406 H CA 1.108 57.201 56.048 0.075 0.000 1.231 406 H CB 0.119 29.935 29.762 0.090 0.000 1.382 406 H HN 0.531 nan 8.280 nan 0.000 0.580 407 S N -0.275 115.509 115.700 0.140 0.000 2.447 407 S HA -0.055 4.365 4.470 -0.085 0.000 0.233 407 S C 2.005 176.637 174.600 0.053 0.000 1.006 407 S CA 0.811 59.065 58.200 0.090 0.000 0.957 407 S CB -0.452 62.789 63.200 0.069 0.000 0.773 407 S HN 0.533 nan 8.310 nan 0.000 0.507 408 G N 1.019 109.839 108.800 0.034 0.000 2.233 408 G HA2 -0.298 3.611 3.960 -0.085 0.000 0.270 408 G HA3 -0.298 3.611 3.960 -0.085 0.000 0.270 408 G C -0.079 174.815 174.900 -0.011 0.000 1.011 408 G CA 0.883 45.986 45.100 0.006 0.000 0.762 408 G HN 0.586 nan 8.290 nan 0.000 0.511 409 M N -0.912 118.682 119.600 -0.009 0.000 2.205 409 M HA 0.566 4.995 4.480 -0.085 0.000 0.344 409 M C 1.306 177.585 176.300 -0.037 0.000 1.085 409 M CA -0.834 54.455 55.300 -0.018 0.000 1.001 409 M CB 1.704 34.303 32.600 -0.001 0.000 1.626 409 M HN 0.119 nan 8.290 nan 0.000 0.442 410 M N 1.743 121.310 119.600 -0.055 0.000 2.160 410 M HA -0.065 4.364 4.480 -0.085 0.000 0.264 410 M C 1.681 177.945 176.300 -0.059 0.000 1.073 410 M CA 2.011 57.266 55.300 -0.075 0.000 1.142 410 M CB 0.006 32.547 32.600 -0.099 0.000 1.358 410 M HN 0.693 nan 8.290 nan 0.000 0.422 411 E N -0.413 119.761 120.200 -0.043 0.000 2.072 411 E HA -0.080 4.219 4.350 -0.085 0.000 0.191 411 E C -0.886 175.701 176.600 -0.022 0.000 0.985 411 E CA 1.359 57.740 56.400 -0.033 0.000 0.801 411 E CB -1.173 28.512 29.700 -0.024 0.000 0.750 411 E HN 0.332 nan 8.360 nan 0.000 0.452 412 P HA -0.081 nan 4.420 nan 0.000 0.217 412 P C 0.991 178.288 177.300 -0.005 0.000 1.150 412 P CA 1.569 64.670 63.100 0.001 0.000 0.832 412 P CB 0.004 31.712 31.700 0.014 0.000 0.787 413 T N -0.851 113.690 114.554 -0.022 0.000 2.951 413 T HA -0.007 4.292 4.350 -0.085 0.000 0.268 413 T C 1.766 176.432 174.700 -0.057 0.000 1.073 413 T CA 0.763 62.840 62.100 -0.038 0.000 1.134 413 T CB -0.741 68.093 68.868 -0.057 0.000 0.884 413 T HN 0.056 nan 8.240 nan 0.000 0.479 414 I N 0.806 121.341 120.570 -0.058 0.000 2.179 414 I HA -0.174 3.945 4.170 -0.085 0.000 0.242 414 I C 2.511 178.605 176.117 -0.040 0.000 1.088 414 I CA 1.308 62.570 61.300 -0.062 0.000 1.357 414 I CB -0.212 37.752 38.000 -0.059 0.000 1.051 414 I HN 0.118 nan 8.210 nan 0.000 0.409 415 K N 0.696 121.083 120.400 -0.021 0.000 2.127 415 K HA -0.226 4.043 4.320 -0.085 0.000 0.208 415 K C 2.130 178.731 176.600 0.001 0.000 1.047 415 K CA 1.796 58.081 56.287 -0.002 0.000 0.927 415 K CB -0.295 32.210 32.500 0.009 0.000 0.716 415 K HN 0.382 nan 8.250 nan 0.000 0.450 416 A N 0.260 123.075 122.820 -0.008 0.000 1.929 416 A HA -0.067 4.203 4.320 -0.085 0.000 0.216 416 A C 2.263 179.829 177.584 -0.031 0.000 1.176 416 A CA 1.104 53.133 52.037 -0.013 0.000 0.628 416 A CB -0.349 18.648 19.000 -0.005 0.000 0.816 416 A HN 0.077 nan 8.150 nan 0.000 0.444 417 V N 1.470 121.361 119.914 -0.038 0.000 2.427 417 V HA -0.247 3.823 4.120 -0.085 0.000 0.248 417 V C 2.470 178.554 176.094 -0.015 0.000 1.051 417 V CA 2.130 64.411 62.300 -0.031 0.000 1.048 417 V CB -0.906 30.858 31.823 -0.099 0.000 0.666 417 V HN 0.866 nan 8.190 nan 0.000 0.456 418 E N 0.971 121.159 120.200 -0.019 0.000 2.371 418 E HA -0.016 4.284 4.350 -0.085 0.000 0.194 418 E C 2.067 178.665 176.600 -0.004 0.000 1.012 418 E CA 1.059 57.457 56.400 -0.003 0.000 0.860 418 E CB -0.177 29.524 29.700 0.003 0.000 0.811 418 E HN 0.522 nan 8.360 nan 0.000 0.502 419 A N 1.913 124.719 122.820 -0.022 0.000 1.872 419 A HA -0.082 4.187 4.320 -0.085 0.000 0.214 419 A C 2.413 179.851 177.584 -0.244 0.000 1.187 419 A CA 1.686 53.687 52.037 -0.061 0.000 0.614 419 A CB -0.924 18.069 19.000 -0.012 0.000 0.826 419 A HN 0.235 nan 8.150 nan 0.000 0.442 420 T N 0.115 114.535 114.554 -0.224 0.000 2.684 420 T HA -0.197 4.102 4.350 -0.085 0.000 0.267 420 T C 1.638 176.242 174.700 -0.161 0.000 1.036 420 T CA 1.876 63.795 62.100 -0.301 0.000 1.148 420 T CB -0.512 68.294 68.868 -0.103 0.000 0.863 420 T HN 0.718 nan 8.240 nan 0.000 0.436 421 D N 0.851 121.234 120.400 -0.028 0.000 2.103 421 D HA -0.196 4.393 4.640 -0.085 0.000 0.190 421 D C 2.141 178.459 176.300 0.029 0.000 0.997 421 D CA 1.809 55.841 54.000 0.053 0.000 0.833 421 D CB -0.201 40.639 40.800 0.067 0.000 0.961 421 D HN 0.556 nan 8.370 nan 0.000 0.447 422 E N -0.912 119.279 120.200 -0.014 0.000 2.097 422 E HA -0.239 4.060 4.350 -0.085 0.000 0.196 422 E C 1.956 178.544 176.600 -0.020 0.000 1.000 422 E CA 1.623 58.028 56.400 0.008 0.000 0.804 422 E CB -0.241 29.492 29.700 0.056 0.000 0.740 422 E HN 0.456 nan 8.360 nan 0.000 0.454 423 C N 0.985 120.177 119.300 -0.181 0.000 2.446 423 C HA -0.010 4.399 4.460 -0.085 0.000 0.279 423 C C 2.447 177.513 174.990 0.126 0.000 1.366 423 C CA 0.148 59.051 59.018 -0.190 0.000 1.763 423 C CB -0.922 26.399 27.740 -0.698 0.000 1.929 423 C HN 0.580 nan 8.230 nan 0.000 0.509 424 L N 1.431 122.774 121.223 0.200 0.000 2.156 424 L HA 0.045 4.335 4.340 -0.085 0.000 0.208 424 L C 2.253 179.322 176.870 0.331 0.000 1.095 424 L CA 2.207 57.273 54.840 0.376 0.000 0.770 424 L CB -1.389 40.897 42.059 0.378 0.000 0.914 424 L HN 0.392 nan 8.230 nan 0.000 0.439 425 G N 0.188 109.152 108.800 0.273 0.000 2.402 425 G HA2 -0.258 3.651 3.960 -0.085 0.000 0.216 425 G HA3 -0.258 3.651 3.960 -0.085 0.000 0.216 425 G C 1.673 176.706 174.900 0.222 0.000 1.162 425 G CA 0.560 45.834 45.100 0.290 0.000 0.777 425 G HN 0.331 nan 8.290 nan 0.000 0.539 426 K N -0.175 120.323 120.400 0.164 0.000 2.032 426 K HA -0.044 4.225 4.320 -0.085 0.000 0.209 426 K C 2.572 179.251 176.600 0.131 0.000 1.048 426 K CA 1.216 57.584 56.287 0.135 0.000 0.927 426 K CB -0.273 32.297 32.500 0.116 0.000 0.712 426 K HN 0.200 nan 8.250 nan 0.000 0.441 427 V N 0.421 120.428 119.914 0.156 0.000 2.379 427 V HA -0.180 3.889 4.120 -0.085 0.000 0.245 427 V C 2.110 178.232 176.094 0.046 0.000 1.044 427 V CA 1.350 63.713 62.300 0.104 0.000 1.036 427 V CB -0.061 31.828 31.823 0.110 0.000 0.664 427 V HN 0.096 nan 8.190 nan 0.000 0.453 428 V N 1.049 120.998 119.914 0.058 0.000 2.488 428 V HA -0.178 3.892 4.120 -0.085 0.000 0.246 428 V C 2.575 178.671 176.094 0.004 0.000 1.046 428 V CA 1.848 64.121 62.300 -0.045 0.000 1.053 428 V CB -0.644 31.055 31.823 -0.206 0.000 0.679 428 V HN 0.827 nan 8.190 nan 0.000 0.458 429 E N 2.246 122.511 120.200 0.109 0.000 2.130 429 E HA -0.228 4.072 4.350 -0.085 0.000 0.196 429 E C 1.933 178.566 176.600 0.054 0.000 0.998 429 E CA 2.072 58.533 56.400 0.102 0.000 0.806 429 E CB -0.752 29.021 29.700 0.121 0.000 0.738 429 E HN 0.476 nan 8.360 nan 0.000 0.459 430 A N 0.826 123.673 122.820 0.045 0.000 1.930 430 A HA 0.012 4.281 4.320 -0.085 0.000 0.215 430 A C 2.258 179.846 177.584 0.006 0.000 1.176 430 A CA 1.169 53.225 52.037 0.031 0.000 0.632 430 A CB -0.339 18.685 19.000 0.039 0.000 0.819 430 A HN 0.250 nan 8.150 nan 0.000 0.445 431 I N -0.085 120.474 120.570 -0.017 0.000 2.133 431 I HA -0.161 3.958 4.170 -0.085 0.000 0.238 431 I C 2.302 178.387 176.117 -0.053 0.000 1.074 431 I CA 1.077 62.348 61.300 -0.049 0.000 1.342 431 I CB -1.247 36.697 38.000 -0.093 0.000 1.053 431 I HN 0.165 nan 8.210 nan 0.000 0.404 432 L N 1.146 122.334 121.223 -0.058 0.000 2.081 432 L HA -0.177 4.112 4.340 -0.085 0.000 0.212 432 L C 2.729 179.596 176.870 -0.005 0.000 1.080 432 L CA 1.955 56.773 54.840 -0.036 0.000 0.754 432 L CB -1.835 40.223 42.059 -0.001 0.000 0.893 432 L HN 0.229 nan 8.230 nan 0.000 0.433 433 A N -1.300 121.525 122.820 0.007 0.000 1.978 433 A HA -0.179 4.091 4.320 -0.085 0.000 0.220 433 A C 1.937 179.523 177.584 0.003 0.000 1.170 433 A CA 1.367 53.412 52.037 0.014 0.000 0.636 433 A CB -0.290 18.723 19.000 0.021 0.000 0.810 433 A HN 0.241 nan 8.150 nan 0.000 0.448 434 K N 0.102 120.498 120.400 -0.007 0.000 2.500 434 K HA 0.090 4.359 4.320 -0.085 0.000 0.206 434 K C -0.567 176.022 176.600 -0.018 0.000 1.034 434 K CA 0.156 56.437 56.287 -0.011 0.000 1.179 434 K CB 0.008 32.501 32.500 -0.012 0.000 0.884 434 K HN 0.424 nan 8.250 nan 0.000 0.493 435 D N 0.326 120.714 120.400 -0.019 0.000 2.911 435 D HA -0.162 4.428 4.640 -0.085 0.000 0.227 435 D C 0.552 176.826 176.300 -0.044 0.000 1.164 435 D CA 1.451 55.435 54.000 -0.026 0.000 0.782 435 D CB -1.191 39.599 40.800 -0.017 0.000 1.094 435 D HN 0.471 nan 8.370 nan 0.000 0.425 436 G N -0.765 108.000 108.800 -0.059 0.000 2.568 436 G HA2 0.685 4.594 3.960 -0.085 0.000 0.293 436 G HA3 0.685 4.594 3.960 -0.085 0.000 0.293 436 G C -0.072 174.752 174.900 -0.127 0.000 1.347 436 G CA -0.050 45.003 45.100 -0.080 0.000 1.039 436 G HN 0.540 nan 8.290 nan 0.000 0.523 437 V N -3.232 116.593 119.914 -0.148 0.000 2.638 437 V HA 0.856 4.925 4.120 -0.085 0.000 0.306 437 V C -0.104 175.849 176.094 -0.235 0.000 1.052 437 V CA -0.858 61.311 62.300 -0.217 0.000 0.885 437 V CB 1.159 32.864 31.823 -0.196 0.000 0.999 437 V HN 1.342 nan 8.190 nan 0.000 0.424 438 A N 5.194 127.819 122.820 -0.325 0.000 2.317 438 A HA 0.908 5.178 4.320 -0.085 0.000 0.327 438 A C -0.753 176.615 177.584 -0.359 0.000 1.178 438 A CA -0.667 51.182 52.037 -0.313 0.000 0.817 438 A CB 1.031 19.826 19.000 -0.342 0.000 1.189 438 A HN 1.043 nan 8.150 nan 0.000 0.489 439 L N 3.395 124.438 121.223 -0.300 0.000 2.277 439 L HA 0.432 4.721 4.340 -0.085 0.000 0.284 439 L C -0.547 176.139 176.870 -0.306 0.000 1.028 439 L CA 0.270 54.881 54.840 -0.381 0.000 0.835 439 L CB 0.876 42.781 42.059 -0.256 0.000 1.215 439 L HN 0.554 nan 8.230 nan 0.000 0.425 440 I N 2.592 122.958 120.570 -0.340 0.000 2.315 440 I HA 0.522 4.642 4.170 -0.085 0.000 0.291 440 I C 0.521 176.581 176.117 -0.094 0.000 1.006 440 I CA 0.168 61.368 61.300 -0.167 0.000 1.265 440 I CB 1.569 39.521 38.000 -0.080 0.000 1.387 440 I HN 0.587 nan 8.210 nan 0.000 0.475 441 T N 4.026 118.569 114.554 -0.019 0.000 2.618 441 T HA 0.904 5.203 4.350 -0.085 0.000 0.286 441 T C -1.599 173.098 174.700 -0.004 0.000 1.027 441 T CA -0.461 61.689 62.100 0.083 0.000 1.063 441 T CB 1.753 70.755 68.868 0.222 0.000 1.440 441 T HN 0.680 nan 8.240 nan 0.000 0.505 442 A N 0.372 123.207 122.820 0.025 0.000 2.594 442 A HA 0.639 4.908 4.320 -0.085 0.000 0.291 442 A C -0.138 177.405 177.584 -0.068 0.000 1.105 442 A CA -0.082 51.930 52.037 -0.041 0.000 0.694 442 A CB 1.295 20.296 19.000 0.001 0.000 1.291 442 A HN 0.831 nan 8.150 nan 0.000 0.410 443 D N -0.705 119.592 120.400 -0.171 0.000 2.367 443 D HA 0.226 4.815 4.640 -0.085 0.000 0.207 443 D C 0.319 176.605 176.300 -0.023 0.000 1.034 443 D CA 1.330 55.235 54.000 -0.159 0.000 0.861 443 D CB -0.118 40.506 40.800 -0.294 0.000 0.943 443 D HN 0.916 nan 8.370 nan 0.000 0.515 444 H N -3.772 115.258 119.070 -0.068 0.000 2.872 444 H HA 0.501 5.006 4.556 -0.085 0.000 0.252 444 H C -0.747 174.551 175.328 -0.050 0.000 1.426 444 H CA -0.892 55.118 56.048 -0.063 0.000 1.159 444 H CB 0.623 30.314 29.762 -0.118 0.000 1.780 444 H HN 0.030 nan 8.280 nan 0.000 0.439 445 G N -1.214 107.632 108.800 0.077 0.000 2.735 445 G HA2 0.507 4.416 3.960 -0.085 0.000 0.301 445 G HA3 0.507 4.416 3.960 -0.085 0.000 0.301 445 G C -0.374 174.580 174.900 0.090 0.000 1.279 445 G CA -0.183 44.925 45.100 0.014 0.000 1.019 445 G HN 1.065 nan 8.290 nan 0.000 0.497 446 N N -3.005 115.691 118.700 -0.006 0.000 2.531 446 N HA -0.050 4.639 4.740 -0.085 0.000 0.302 446 N C 1.836 177.292 175.510 -0.089 0.000 0.681 446 N CA 0.818 53.858 53.050 -0.016 0.000 0.948 446 N CB -0.925 37.538 38.487 -0.040 0.000 2.233 446 N HN 0.565 nan 8.380 nan 0.000 1.422 447 A N 0.998 123.739 122.820 -0.133 0.000 2.024 447 A HA -0.163 4.106 4.320 -0.085 0.000 0.220 447 A C 1.321 178.792 177.584 -0.189 0.000 1.164 447 A CA 2.112 54.052 52.037 -0.162 0.000 0.643 447 A CB -0.666 18.220 19.000 -0.190 0.000 0.806 447 A HN 0.731 nan 8.150 nan 0.000 0.451 448 D N -0.484 119.796 120.400 -0.200 0.000 2.310 448 D HA -0.098 4.491 4.640 -0.085 0.000 0.212 448 D C 0.636 176.861 176.300 -0.125 0.000 0.965 448 D CA 0.749 54.634 54.000 -0.192 0.000 0.879 448 D CB -0.095 40.595 40.800 -0.184 0.000 0.921 448 D HN 0.630 nan 8.370 nan 0.000 0.510 449 E N 0.196 120.340 120.200 -0.093 0.000 2.580 449 E HA 0.084 4.383 4.350 -0.085 0.000 0.248 449 E C -0.032 176.527 176.600 -0.068 0.000 1.018 449 E CA -0.231 56.129 56.400 -0.067 0.000 0.775 449 E CB 0.950 30.635 29.700 -0.024 0.000 1.378 449 E HN -0.153 nan 8.360 nan 0.000 0.401 450 E N 2.098 122.238 120.200 -0.099 0.000 2.340 450 E HA 0.109 4.409 4.350 -0.085 0.000 0.198 450 E C 0.010 176.558 176.600 -0.086 0.000 0.961 450 E CA 0.143 56.489 56.400 -0.089 0.000 0.905 450 E CB 0.770 30.405 29.700 -0.108 0.000 0.884 450 E HN 0.330 nan 8.360 nan 0.000 0.491 451 L N 0.764 121.911 121.223 -0.127 0.000 2.333 451 L HA 0.290 4.579 4.340 -0.085 0.000 0.269 451 L C 0.680 177.548 176.870 -0.003 0.000 1.010 451 L CA -0.523 54.258 54.840 -0.099 0.000 0.818 451 L CB 1.665 43.573 42.059 -0.251 0.000 1.306 451 L HN -0.064 nan 8.230 nan 0.000 0.430 452 T N -2.202 112.392 114.554 0.067 0.000 2.888 452 T HA 0.341 4.640 4.350 -0.085 0.000 0.283 452 T C 1.331 176.138 174.700 0.179 0.000 1.013 452 T CA 0.153 62.312 62.100 0.099 0.000 0.938 452 T CB 0.540 69.446 68.868 0.063 0.000 1.298 452 T HN 0.439 nan 8.240 nan 0.000 0.580 453 S N 0.296 116.064 115.700 0.112 0.000 2.425 453 S HA -0.221 4.198 4.470 -0.085 0.000 0.256 453 S C 1.432 176.072 174.600 0.066 0.000 1.101 453 S CA 2.089 60.331 58.200 0.071 0.000 1.188 453 S CB -0.644 62.576 63.200 0.033 0.000 1.085 453 S HN 0.829 nan 8.310 nan 0.000 0.439 454 E N -0.069 120.176 120.200 0.076 0.000 2.496 454 E HA 0.333 4.632 4.350 -0.085 0.000 0.202 454 E C 0.609 177.275 176.600 0.110 0.000 1.021 454 E CA 0.135 56.574 56.400 0.064 0.000 1.015 454 E CB -0.151 29.569 29.700 0.034 0.000 1.102 454 E HN 0.582 nan 8.360 nan 0.000 0.452 455 G N 2.512 111.429 108.800 0.195 0.000 2.198 455 G HA2 -0.322 3.587 3.960 -0.085 0.000 0.260 455 G HA3 -0.322 3.587 3.960 -0.085 0.000 0.260 455 G C -0.098 174.845 174.900 0.073 0.000 1.025 455 G CA 0.802 46.002 45.100 0.168 0.000 0.769 455 G HN 0.512 nan 8.290 nan 0.000 0.507 456 E N -0.174 120.062 120.200 0.060 0.000 2.283 456 E HA 0.587 4.886 4.350 -0.085 0.000 0.271 456 E C -2.606 174.006 176.600 0.021 0.000 1.031 456 E CA -2.628 53.793 56.400 0.035 0.000 0.868 456 E CB 1.097 30.817 29.700 0.033 0.000 1.094 456 E HN 0.098 nan 8.360 nan 0.000 0.401 457 P HA -0.108 nan 4.420 nan 0.000 0.260 457 P C -0.668 176.640 177.300 0.015 0.000 1.172 457 P CA 0.519 63.625 63.100 0.009 0.000 0.760 457 P CB 0.253 31.963 31.700 0.016 0.000 0.773 458 M N 4.424 124.028 119.600 0.007 0.000 2.036 458 M HA 0.153 4.582 4.480 -0.085 0.000 0.337 458 M C 0.362 176.676 176.300 0.024 0.000 1.012 458 M CA -0.160 55.148 55.300 0.013 0.000 0.962 458 M CB 0.495 33.096 32.600 0.001 0.000 1.423 458 M HN 0.276 nan 8.290 nan 0.000 0.405 459 T N 0.743 115.328 114.554 0.051 0.000 3.145 459 T HA 0.608 4.907 4.350 -0.085 0.000 0.255 459 T C 0.500 175.314 174.700 0.191 0.000 1.039 459 T CA -0.132 62.032 62.100 0.108 0.000 0.928 459 T CB 0.024 68.956 68.868 0.106 0.000 1.029 459 T HN 0.554 nan 8.240 nan 0.000 0.554 460 A N 0.699 123.577 122.820 0.098 0.000 2.309 460 A HA 0.697 4.966 4.320 -0.085 0.000 0.317 460 A C -0.383 177.251 177.584 0.083 0.000 1.134 460 A CA -1.030 51.053 52.037 0.078 0.000 0.866 460 A CB 0.517 19.524 19.000 0.012 0.000 1.329 460 A HN 0.618 nan 8.150 nan 0.000 0.477 461 H N -0.331 118.780 119.070 0.068 0.000 2.745 461 H HA 0.348 4.854 4.556 -0.083 0.000 0.373 461 H C 0.910 176.263 175.328 0.041 0.000 1.226 461 H CA 0.482 56.560 56.048 0.050 0.000 1.435 461 H CB 0.575 30.331 29.762 -0.011 0.000 1.461 461 H HN 0.796 nan 8.280 nan 0.000 0.616 462 T N -2.153 112.521 114.554 0.200 0.000 2.923 462 T HA 0.118 4.417 4.350 -0.085 0.000 0.281 462 T C 1.045 175.811 174.700 0.110 0.000 0.995 462 T CA -0.824 61.343 62.100 0.112 0.000 0.985 462 T CB 1.462 70.368 68.868 0.064 0.000 1.114 462 T HN 0.533 nan 8.240 nan 0.000 0.548 463 T N 0.778 115.377 114.554 0.074 0.000 3.065 463 T HA 0.153 4.452 4.350 -0.085 0.000 0.252 463 T C 0.686 175.423 174.700 0.062 0.000 1.099 463 T CA -0.214 61.924 62.100 0.064 0.000 1.063 463 T CB -0.514 68.383 68.868 0.048 0.000 0.948 463 T HN 0.511 nan 8.240 nan 0.000 0.506 464 N N 3.373 122.109 118.700 0.060 0.000 2.395 464 N HA 0.075 4.764 4.740 -0.085 0.000 0.246 464 N C -2.451 173.104 175.510 0.075 0.000 1.246 464 N CA -0.800 52.285 53.050 0.057 0.000 0.879 464 N CB 0.250 38.760 38.487 0.038 0.000 1.098 464 N HN 0.233 nan 8.380 nan 0.000 0.444 465 P HA -0.052 nan 4.420 nan 0.000 0.269 465 P C -0.242 177.144 177.300 0.143 0.000 1.211 465 P CA -0.053 63.112 63.100 0.108 0.000 0.781 465 P CB 0.425 32.199 31.700 0.124 0.000 0.877 466 V N -2.014 117.995 119.914 0.160 0.000 2.581 466 V HA 0.595 4.664 4.120 -0.085 0.000 0.303 466 V C -2.416 173.860 176.094 0.303 0.000 1.041 466 V CA -2.950 59.475 62.300 0.208 0.000 0.907 466 V CB 1.433 33.340 31.823 0.139 0.000 0.994 466 V HN 0.406 nan 8.190 nan 0.000 0.442 467 P HA 0.333 nan 4.420 nan 0.000 0.272 467 P C -1.222 176.361 177.300 0.472 0.000 1.240 467 P CA 0.015 63.472 63.100 0.595 0.000 0.791 467 P CB 0.719 32.925 31.700 0.842 0.000 0.978 468 F N 1.395 121.457 119.950 0.186 0.000 2.915 468 F HA 0.447 4.901 4.527 -0.122 0.000 0.350 468 F C -1.161 174.605 175.800 -0.057 0.000 1.248 468 F CA -0.626 57.399 58.000 0.042 0.000 1.084 468 F CB 0.578 39.586 39.000 0.014 0.000 1.391 468 F HN 0.066 nan 8.300 nan 0.000 0.548 469 I N 5.819 126.132 120.570 -0.428 0.000 2.562 469 I HA 0.616 4.736 4.170 -0.085 0.000 0.301 469 I C -0.932 174.817 176.117 -0.614 0.000 1.003 469 I CA -1.346 59.707 61.300 -0.412 0.000 1.127 469 I CB 2.019 39.878 38.000 -0.235 0.000 1.304 469 I HN 0.188 nan 8.210 nan 0.000 0.446 470 V N 3.040 122.680 119.914 -0.457 0.000 2.407 470 V HA 0.177 4.246 4.120 -0.085 0.000 0.291 470 V C 0.593 176.367 176.094 -0.534 0.000 1.018 470 V CA -0.613 61.411 62.300 -0.459 0.000 0.842 470 V CB 1.593 33.227 31.823 -0.314 0.000 0.996 470 V HN 0.888 nan 8.190 nan 0.000 0.426 471 T N 1.013 115.077 114.554 -0.817 0.000 3.820 471 T HA 0.235 4.535 4.350 -0.085 0.000 0.224 471 T C 0.000 174.067 174.700 -1.055 0.000 0.869 471 T CA -0.170 60.922 62.100 -1.681 0.000 0.932 471 T CB -0.511 67.454 68.868 -1.505 0.000 1.259 471 T HN 0.522 nan 8.240 nan 0.000 0.676 472 K N 0.925 121.013 120.400 -0.519 0.000 2.502 472 K HA 0.345 4.614 4.320 -0.085 0.000 0.254 472 K C 0.503 177.116 176.600 0.022 0.000 0.947 472 K CA -0.602 55.576 56.287 -0.182 0.000 0.834 472 K CB 1.155 33.562 32.500 -0.154 0.000 1.112 472 K HN 0.197 nan 8.250 nan 0.000 0.427 473 N N 1.658 120.434 118.700 0.127 0.000 2.036 473 N HA -0.186 4.503 4.740 -0.085 0.000 0.195 473 N C -0.388 175.164 175.510 0.069 0.000 1.037 473 N CA 1.634 54.780 53.050 0.159 0.000 0.855 473 N CB 0.119 38.681 38.487 0.124 0.000 1.033 473 N HN 0.497 nan 8.380 nan 0.000 0.423 474 D N 0.276 120.694 120.400 0.029 0.000 3.179 474 D HA 0.112 4.702 4.640 -0.085 0.000 0.267 474 D C -0.987 175.309 176.300 -0.007 0.000 1.348 474 D CA -0.119 53.885 54.000 0.007 0.000 0.897 474 D CB 0.539 41.341 40.800 0.003 0.000 1.062 474 D HN 0.053 nan 8.370 nan 0.000 0.494 475 V N -2.036 117.870 119.914 -0.013 0.000 2.555 475 V HA 0.585 4.654 4.120 -0.085 0.000 0.302 475 V C -0.028 176.046 176.094 -0.033 0.000 1.038 475 V CA -1.023 61.263 62.300 -0.023 0.000 0.887 475 V CB 2.147 33.953 31.823 -0.028 0.000 0.991 475 V HN -0.177 nan 8.190 nan 0.000 0.434 476 E N 3.736 123.918 120.200 -0.031 0.000 2.301 476 E HA 0.663 4.962 4.350 -0.085 0.000 0.275 476 E C -0.810 175.772 176.600 -0.030 0.000 1.030 476 E CA -0.156 56.220 56.400 -0.039 0.000 0.852 476 E CB 1.429 31.110 29.700 -0.032 0.000 1.060 476 E HN 0.782 nan 8.360 nan 0.000 0.401 477 L N 3.119 124.317 121.223 -0.041 0.000 2.365 477 L HA 0.522 4.811 4.340 -0.085 0.000 0.273 477 L C 0.400 177.254 176.870 -0.026 0.000 1.000 477 L CA -1.010 53.821 54.840 -0.015 0.000 0.819 477 L CB 1.733 43.799 42.059 0.011 0.000 1.284 477 L HN 0.372 nan 8.230 nan 0.000 0.418 478 R N 1.043 121.530 120.500 -0.022 0.000 2.784 478 R HA -0.008 4.281 4.340 -0.085 0.000 0.266 478 R C 0.173 176.458 176.300 -0.025 0.000 1.044 478 R CA -0.069 56.013 56.100 -0.029 0.000 1.151 478 R CB 0.858 31.134 30.300 -0.041 0.000 1.037 478 R HN 0.584 nan 8.270 nan 0.000 0.478 479 E N 0.400 120.590 120.200 -0.015 0.000 2.307 479 E HA -0.065 4.235 4.350 -0.085 0.000 0.195 479 E C 0.611 177.212 176.600 0.001 0.000 0.975 479 E CA 0.544 56.946 56.400 0.003 0.000 0.878 479 E CB 0.298 30.006 29.700 0.014 0.000 0.845 479 E HN 0.547 nan 8.360 nan 0.000 0.488 480 D N 0.565 120.956 120.400 -0.015 0.000 2.096 480 D HA -0.022 4.567 4.640 -0.085 0.000 0.200 480 D C 0.831 177.108 176.300 -0.038 0.000 0.980 480 D CA 1.282 55.271 54.000 -0.019 0.000 0.860 480 D CB -1.069 39.717 40.800 -0.025 0.000 1.005 480 D HN 0.181 nan 8.370 nan 0.000 0.449 481 G N 1.039 109.794 108.800 -0.075 0.000 3.295 481 G HA2 -0.058 3.852 3.960 -0.085 0.000 0.627 481 G HA3 -0.058 3.852 3.960 -0.085 0.000 0.627 481 G C -0.057 174.771 174.900 -0.120 0.000 0.847 481 G CA 0.308 45.326 45.100 -0.136 0.000 0.907 481 G HN 0.684 nan 8.290 nan 0.000 0.502 482 I N -0.201 120.284 120.570 -0.142 0.000 3.294 482 I HA 0.656 4.775 4.170 -0.085 0.000 0.311 482 I C 1.224 177.247 176.117 -0.156 0.000 1.111 482 I CA -1.721 59.505 61.300 -0.122 0.000 0.976 482 I CB 1.345 39.289 38.000 -0.093 0.000 1.260 482 I HN 0.379 nan 8.210 nan 0.000 0.474 483 L N 1.305 122.454 121.223 -0.123 0.000 2.201 483 L HA 0.027 4.316 4.340 -0.085 0.000 0.212 483 L C 2.324 179.118 176.870 -0.126 0.000 1.105 483 L CA 1.587 56.355 54.840 -0.121 0.000 0.775 483 L CB -0.695 41.308 42.059 -0.093 0.000 0.913 483 L HN 0.976 nan 8.230 nan 0.000 0.440 484 G N -0.971 107.755 108.800 -0.124 0.000 2.679 484 G HA2 -0.156 3.753 3.960 -0.085 0.000 0.212 484 G HA3 -0.156 3.753 3.960 -0.085 0.000 0.212 484 G C 0.992 175.826 174.900 -0.111 0.000 1.137 484 G CA 0.217 45.247 45.100 -0.117 0.000 0.787 484 G HN 0.274 nan 8.290 nan 0.000 0.534 485 D N 0.286 120.606 120.400 -0.134 0.000 2.305 485 D HA 0.070 4.659 4.640 -0.085 0.000 0.206 485 D C 2.503 178.717 176.300 -0.144 0.000 0.974 485 D CA -0.076 53.839 54.000 -0.141 0.000 0.871 485 D CB 0.263 40.956 40.800 -0.179 0.000 0.947 485 D HN 0.342 nan 8.370 nan 0.000 0.516 486 I N 1.428 121.907 120.570 -0.151 0.000 2.142 486 I HA -0.253 3.866 4.170 -0.085 0.000 0.240 486 I C 2.549 178.676 176.117 0.016 0.000 1.078 486 I CA 1.010 62.272 61.300 -0.062 0.000 1.343 486 I CB -0.308 37.695 38.000 0.005 0.000 1.046 486 I HN -0.086 nan 8.210 nan 0.000 0.405 487 A N 1.463 124.272 122.820 -0.018 0.000 1.873 487 A HA -0.170 4.100 4.320 -0.085 0.000 0.218 487 A C 0.080 177.659 177.584 -0.008 0.000 1.193 487 A CA 2.072 54.103 52.037 -0.009 0.000 0.629 487 A CB -2.083 16.878 19.000 -0.064 0.000 0.826 487 A HN 0.282 nan 8.150 nan 0.000 0.447 488 P HA -0.160 nan 4.420 nan 0.000 0.216 488 P C 1.746 179.041 177.300 -0.008 0.000 1.150 488 P CA 2.095 65.180 63.100 -0.025 0.000 0.843 488 P CB -0.263 31.414 31.700 -0.039 0.000 0.787 489 T N -3.335 111.224 114.554 0.009 0.000 3.023 489 T HA -0.017 4.282 4.350 -0.085 0.000 0.266 489 T C 1.682 176.411 174.700 0.049 0.000 1.093 489 T CA 0.754 62.880 62.100 0.042 0.000 1.129 489 T CB -0.781 68.142 68.868 0.091 0.000 0.899 489 T HN -0.068 nan 8.240 nan 0.000 0.491 490 M N 0.334 119.962 119.600 0.047 0.000 2.156 490 M HA 0.158 4.587 4.480 -0.085 0.000 0.264 490 M C 2.206 178.509 176.300 0.004 0.000 1.067 490 M CA 1.292 56.608 55.300 0.028 0.000 1.131 490 M CB -0.416 32.210 32.600 0.045 0.000 1.368 490 M HN 0.268 nan 8.290 nan 0.000 0.416 491 L N -0.506 120.717 121.223 0.000 0.000 2.191 491 L HA -0.148 4.141 4.340 -0.085 0.000 0.212 491 L C 2.378 179.241 176.870 -0.013 0.000 1.103 491 L CA 0.950 55.783 54.840 -0.011 0.000 0.769 491 L CB -1.117 40.932 42.059 -0.017 0.000 0.908 491 L HN 0.330 nan 8.230 nan 0.000 0.438 492 T N 0.051 114.600 114.554 -0.008 0.000 2.737 492 T HA -0.105 4.194 4.350 -0.085 0.000 0.265 492 T C 1.920 176.611 174.700 -0.016 0.000 1.038 492 T CA 0.860 62.954 62.100 -0.010 0.000 1.144 492 T CB -0.092 68.773 68.868 -0.005 0.000 0.866 492 T HN 0.032 nan 8.240 nan 0.000 0.434 493 L N 0.685 121.897 121.223 -0.018 0.000 2.083 493 L HA 0.087 4.376 4.340 -0.085 0.000 0.209 493 L C 2.265 179.116 176.870 -0.031 0.000 1.083 493 L CA 1.508 56.329 54.840 -0.032 0.000 0.752 493 L CB -1.309 40.724 42.059 -0.044 0.000 0.899 493 L HN 0.307 nan 8.230 nan 0.000 0.433 494 L N -1.099 120.109 121.223 -0.024 0.000 2.418 494 L HA 0.106 4.395 4.340 -0.085 0.000 0.218 494 L C 1.534 178.391 176.870 -0.021 0.000 1.125 494 L CA 0.677 55.503 54.840 -0.023 0.000 0.835 494 L CB -0.394 41.653 42.059 -0.021 0.000 0.953 494 L HN 0.497 nan 8.230 nan 0.000 0.454 495 G N 0.286 109.074 108.800 -0.020 0.000 2.143 495 G HA2 -0.240 3.669 3.960 -0.085 0.000 0.248 495 G HA3 -0.240 3.669 3.960 -0.085 0.000 0.248 495 G C 0.133 175.023 174.900 -0.018 0.000 0.991 495 G CA 0.156 45.245 45.100 -0.018 0.000 0.689 495 G HN 0.125 nan 8.290 nan 0.000 0.522 496 V N 0.898 120.801 119.914 -0.019 0.000 2.481 496 V HA 0.434 4.503 4.120 -0.085 0.000 0.286 496 V C 0.735 176.816 176.094 -0.021 0.000 1.042 496 V CA -1.233 61.055 62.300 -0.021 0.000 0.928 496 V CB 1.775 33.584 31.823 -0.024 0.000 0.986 496 V HN 0.292 nan 8.190 nan 0.000 0.462 497 E N 2.838 123.026 120.200 -0.021 0.000 2.452 497 E HA 0.006 4.305 4.350 -0.085 0.000 0.261 497 E C -0.060 176.526 176.600 -0.024 0.000 0.987 497 E CA 0.235 56.623 56.400 -0.020 0.000 0.926 497 E CB 0.643 30.332 29.700 -0.018 0.000 0.934 497 E HN 0.657 nan 8.360 nan 0.000 0.452 498 Q N 4.335 124.122 119.800 -0.023 0.000 2.295 498 Q HA 0.199 4.488 4.340 -0.085 0.000 0.259 498 Q C -2.012 173.973 176.000 -0.024 0.000 0.976 498 Q CA -1.614 54.174 55.803 -0.026 0.000 0.923 498 Q CB 0.768 29.491 28.738 -0.025 0.000 1.185 498 Q HN 0.220 nan 8.270 nan 0.000 0.410 499 P HA 0.139 nan 4.420 nan 0.000 0.276 499 P C 0.083 177.371 177.300 -0.021 0.000 1.252 499 P CA -0.087 62.998 63.100 -0.024 0.000 0.802 499 P CB 0.795 32.479 31.700 -0.027 0.000 1.035 500 K N 0.818 121.208 120.400 -0.017 0.000 2.127 500 K HA -0.232 4.038 4.320 -0.085 0.000 0.208 500 K C 2.180 178.773 176.600 -0.012 0.000 1.047 500 K CA 2.791 59.069 56.287 -0.013 0.000 0.927 500 K CB -1.992 nan 32.500 nan 0.000 0.716 500 K HN 0.734 nan 8.250 nan 0.000 0.450 501 E N 0.027 120.219 120.200 -0.013 0.000 2.347 501 E HA 0.220 4.519 4.350 -0.085 0.000 0.196 501 E C 1.249 177.840 176.600 -0.016 0.000 1.008 501 E CA 0.740 57.134 56.400 -0.010 0.000 0.852 501 E CB -0.297 29.398 29.700 -0.008 0.000 0.783 501 E HN 0.717 nan 8.360 nan 0.000 0.505 502 M N 2.203 121.789 119.600 -0.024 0.000 2.383 502 M HA 0.124 4.553 4.480 -0.085 0.000 0.337 502 M C 1.069 177.353 176.300 -0.027 0.000 1.422 502 M CA 0.238 55.518 55.300 -0.032 0.000 1.333 502 M CB 1.035 33.611 32.600 -0.041 0.000 1.488 502 M HN 0.338 nan 8.290 nan 0.000 0.454 503 T N -0.799 113.742 114.554 -0.022 0.000 3.129 503 T HA 0.153 4.452 4.350 -0.085 0.000 0.251 503 T C 0.924 175.610 174.700 -0.024 0.000 1.117 503 T CA -0.066 62.025 62.100 -0.015 0.000 1.034 503 T CB -0.088 68.782 68.868 0.002 0.000 0.968 503 T HN 0.648 nan 8.240 nan 0.000 0.526 504 G N 0.883 109.659 108.800 -0.039 0.000 2.636 504 G HA2 0.495 4.404 3.960 -0.085 0.000 0.246 504 G HA3 0.495 4.404 3.960 -0.085 0.000 0.246 504 G C -0.802 174.070 174.900 -0.047 0.000 1.216 504 G CA -0.712 44.357 45.100 -0.052 0.000 0.854 504 G HN 0.383 nan 8.290 nan 0.000 0.572 505 K N -0.265 120.103 120.400 -0.054 0.000 2.259 505 K HA 0.463 4.733 4.320 -0.085 0.000 0.252 505 K C 0.378 176.944 176.600 -0.057 0.000 0.936 505 K CA -0.471 55.788 56.287 -0.047 0.000 0.810 505 K CB 1.870 34.345 32.500 -0.041 0.000 1.143 505 K HN 0.503 nan 8.250 nan 0.000 0.427 506 T N 2.482 117.011 114.554 -0.042 0.000 2.946 506 T HA 0.036 4.335 4.350 -0.085 0.000 0.311 506 T C 1.284 175.958 174.700 -0.044 0.000 1.063 506 T CA -0.230 61.849 62.100 -0.036 0.000 1.139 506 T CB 0.228 69.085 68.868 -0.018 0.000 0.994 506 T HN 0.363 nan 8.240 nan 0.000 0.547 507 I N 4.244 124.788 120.570 -0.044 0.000 3.059 507 I HA 0.145 4.265 4.170 -0.085 0.000 0.270 507 I C 1.114 177.233 176.117 0.004 0.000 1.238 507 I CA 0.555 61.829 61.300 -0.044 0.000 1.478 507 I CB -0.729 37.218 38.000 -0.088 0.000 1.097 507 I HN 0.626 nan 8.210 nan 0.000 0.455 508 I N 2.032 122.611 120.570 0.016 0.000 2.421 508 I HA 0.076 4.196 4.170 -0.085 0.000 0.291 508 I C 1.044 177.157 176.117 -0.007 0.000 1.089 508 I CA 0.045 61.351 61.300 0.009 0.000 1.354 508 I CB 0.067 38.072 38.000 0.008 0.000 1.413 508 I HN 0.076 nan 8.210 nan 0.000 0.513 509 K N 0.000 120.393 120.400 -0.012 0.000 2.780 509 K HA 0.000 4.269 4.320 -0.085 0.000 0.191 509 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 509 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 509 K HN 0.000 nan 8.250 nan 0.000 0.543