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 3hol_1_A DATA FIRST_RESID 24 DATA SEQUENCE EEYKDVETAK KEKEQLGELM EPALGYVVKV PVSSFENKKV DISDIEVITN DATA SEQUENCE GNLDDVPYKA NSSKYNYPDI KTKDSSLQYV RSGYVIDGEH SGSNEKGYVY DATA SEQUENCE YKGNSPAKEL PVNQLLTYTG SWDFTSNANL NNEEGRPNYL NDDYYTKFIG DATA SEQUENCE KRVGLVSGDA KPAKHKYTSQ FEVDFATKKM TGKLSDKEKT IYTVNADIRG DATA SEQUENCE NRFTGAATAS DKNKGKGESY NFFSADSQSL EGGFYGPKAE EMAGKFVAND DATA SEQUENCE KSLFAVFSAK HNGSNVDTVR IIDASKIDLT NFSISELNNF GDASVLIIDG DATA SEQUENCE KKIKLAGSGF TNKHTIEING KTMVAVACCS NLEYMKFGQL WQQAEGGKPE DATA SEQUENCE NNSLFLQGER TATDKMPKGG NYKYIGTWDA QVSKENNWVA TADDDRKAGY DATA SEQUENCE RTEFDVDFGN KNLSGKLFDK NGVNPVFTVD PKIDGNGFTG KAKTSDAGFA DATA SEQUENCE LDSGSSRYEN VKFNDVAVSG GFYGPTAAEL GGQFHHKSEN GSVGAVFGAK DATA SEQUENCE QQVKK 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.600 176.600 -0.000 0.000 1.382 24 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 24 E CB 0.000 29.700 29.700 0.000 0.000 0.812 25 E N 0.136 120.315 120.200 -0.035 0.000 2.538 25 E HA 0.247 4.596 4.350 -0.002 0.000 0.207 25 E C -0.552 175.885 176.600 -0.272 0.000 1.002 25 E CA -0.220 56.081 56.400 -0.165 0.000 0.952 25 E CB 0.277 29.828 29.700 -0.249 0.000 1.031 25 E HN 0.112 nan 8.360 nan 0.000 0.476 26 Y N 1.707 122.017 120.300 0.018 0.000 2.524 26 Y HA 0.462 5.011 4.550 -0.002 0.000 0.344 26 Y C -0.232 175.689 175.900 0.035 0.000 1.012 26 Y CA -1.127 56.990 58.100 0.030 0.000 1.068 26 Y CB 1.928 40.411 38.460 0.038 0.000 1.249 26 Y HN -0.077 nan 8.280 nan 0.000 0.468 27 K N 0.037 120.579 120.400 0.237 0.000 2.508 27 K HA 0.456 4.775 4.320 -0.002 0.000 0.260 27 K C -1.795 174.889 176.600 0.140 0.000 0.949 27 K CA -1.109 55.270 56.287 0.152 0.000 0.834 27 K CB 1.830 34.392 32.500 0.104 0.000 1.365 27 K HN 0.321 nan 8.250 nan 0.000 0.437 28 D N 1.616 122.088 120.400 0.120 0.000 2.583 28 D HA -0.009 4.630 4.640 -0.002 0.000 0.232 28 D C 0.086 176.442 176.300 0.093 0.000 1.128 28 D CA 0.101 54.166 54.000 0.107 0.000 0.859 28 D CB 0.608 41.481 40.800 0.121 0.000 1.169 28 D HN 0.297 nan 8.370 nan 0.000 0.481 29 V N 3.615 123.573 119.914 0.073 0.000 2.673 29 V HA -0.086 4.033 4.120 -0.002 0.000 0.303 29 V C 1.045 177.183 176.094 0.073 0.000 1.046 29 V CA 0.112 62.453 62.300 0.067 0.000 1.126 29 V CB 0.489 32.335 31.823 0.038 0.000 0.934 29 V HN 0.379 nan 8.190 nan 0.000 0.487 30 E N 2.513 122.755 120.200 0.070 0.000 2.290 30 E HA 0.269 4.618 4.350 -0.002 0.000 0.277 30 E C -0.028 176.614 176.600 0.070 0.000 1.035 30 E CA 0.167 56.609 56.400 0.070 0.000 0.873 30 E CB 1.392 31.128 29.700 0.061 0.000 1.029 30 E HN 0.732 nan 8.360 nan 0.000 0.419 31 T N 0.903 115.506 114.554 0.082 0.000 2.916 31 T HA 0.496 4.845 4.350 -0.002 0.000 0.298 31 T C -0.636 174.122 174.700 0.098 0.000 1.031 31 T CA -0.538 61.617 62.100 0.092 0.000 0.993 31 T CB 1.100 70.040 68.868 0.120 0.000 1.045 31 T HN 0.470 nan 8.240 nan 0.000 0.454 32 A N 4.309 127.185 122.820 0.093 0.000 2.587 32 A HA 0.318 4.637 4.320 -0.002 0.000 0.233 32 A C 0.618 178.273 177.584 0.119 0.000 1.049 32 A CA 0.255 52.348 52.037 0.094 0.000 0.754 32 A CB -0.183 18.870 19.000 0.089 0.000 0.977 32 A HN 0.921 nan 8.150 nan 0.000 0.509 33 K N 2.517 122.968 120.400 0.084 0.000 2.202 33 K HA 0.272 4.591 4.320 -0.002 0.000 0.264 33 K C 0.014 176.651 176.600 0.061 0.000 1.010 33 K CA -0.551 55.772 56.287 0.060 0.000 0.940 33 K CB 0.711 33.227 32.500 0.028 0.000 0.983 33 K HN 0.581 nan 8.250 nan 0.000 0.475 34 K N 2.520 122.908 120.400 -0.021 0.000 2.447 34 K HA -0.065 4.254 4.320 -0.002 0.000 0.281 34 K C -0.522 176.078 176.600 0.001 0.000 1.031 34 K CA 0.079 56.346 56.287 -0.034 0.000 1.019 34 K CB 0.364 32.665 32.500 -0.332 0.000 0.918 34 K HN 0.705 nan 8.250 nan 0.000 0.476 35 E N 4.199 124.429 120.200 0.050 0.000 2.328 35 E HA -0.028 4.321 4.350 -0.002 0.000 0.265 35 E C -0.645 175.964 176.600 0.015 0.000 1.057 35 E CA -0.240 56.181 56.400 0.035 0.000 0.916 35 E CB 0.605 30.334 29.700 0.048 0.000 0.993 35 E HN 0.309 nan 8.360 nan 0.000 0.446 36 K N 2.735 123.136 120.400 0.002 0.000 2.485 36 K HA -0.069 4.250 4.320 -0.002 0.000 0.277 36 K C -0.199 176.404 176.600 0.005 0.000 0.990 36 K CA 0.251 56.535 56.287 -0.005 0.000 0.994 36 K CB 0.610 33.105 32.500 -0.007 0.000 0.906 36 K HN 0.687 nan 8.250 nan 0.000 0.488 37 E N 3.140 123.341 120.200 0.003 0.000 2.288 37 E HA 0.144 4.493 4.350 -0.002 0.000 0.268 37 E C -1.651 174.951 176.600 0.003 0.000 0.885 37 E CA -0.776 55.629 56.400 0.008 0.000 0.767 37 E CB 1.718 31.427 29.700 0.015 0.000 1.220 37 E HN 0.578 nan 8.360 nan 0.000 0.427 38 Q N 4.603 124.405 119.800 0.004 0.000 2.320 38 Q HA 0.341 4.680 4.340 -0.002 0.000 0.268 38 Q C -1.257 174.745 176.000 0.002 0.000 1.023 38 Q CA -0.640 55.164 55.803 0.002 0.000 0.744 38 Q CB 1.194 29.933 28.738 0.002 0.000 1.246 38 Q HN 0.602 nan 8.270 nan 0.000 0.462 39 L N 2.377 123.600 121.223 0.000 0.000 2.417 39 L HA 0.435 4.774 4.340 -0.002 0.000 0.268 39 L C 1.116 177.983 176.870 -0.004 0.000 1.158 39 L CA -0.311 54.527 54.840 -0.004 0.000 0.819 39 L CB 0.645 42.698 42.059 -0.009 0.000 1.112 39 L HN 0.745 nan 8.230 nan 0.000 0.458 40 G N 0.788 109.585 108.800 -0.006 0.000 2.630 40 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.236 40 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.236 40 G C 0.922 175.818 174.900 -0.008 0.000 1.248 40 G CA -0.005 45.092 45.100 -0.005 0.000 0.844 40 G HN 0.950 nan 8.290 nan 0.000 0.588 41 E N 0.194 120.392 120.200 -0.004 0.000 2.171 41 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 41 E C 1.691 178.280 176.600 -0.019 0.000 0.997 41 E CA 0.962 57.361 56.400 -0.002 0.000 0.810 41 E CB -0.185 29.518 29.700 0.004 0.000 0.738 41 E HN 0.451 nan 8.360 nan 0.000 0.467 42 L N -0.012 121.191 121.223 -0.033 0.000 2.592 42 L HA 0.161 4.500 4.340 -0.002 0.000 0.227 42 L C 1.377 178.184 176.870 -0.104 0.000 1.127 42 L CA -0.195 54.598 54.840 -0.078 0.000 0.884 42 L CB 0.181 42.213 42.059 -0.046 0.000 1.065 42 L HN 0.203 nan 8.230 nan 0.000 0.457 43 M N -1.333 118.231 119.600 -0.060 0.000 2.346 43 M HA 0.225 4.704 4.480 -0.002 0.000 0.280 43 M C 0.214 176.485 176.300 -0.048 0.000 1.075 43 M CA 0.131 55.397 55.300 -0.058 0.000 0.989 43 M CB 0.129 32.707 32.600 -0.038 0.000 1.447 43 M HN -0.036 nan 8.290 nan 0.000 0.511 44 E N 3.321 123.512 120.200 -0.016 0.000 2.360 44 E HA 0.238 4.587 4.350 -0.002 0.000 0.269 44 E C -2.136 174.456 176.600 -0.013 0.000 1.022 44 E CA -1.366 55.035 56.400 0.001 0.000 0.887 44 E CB 0.692 30.422 29.700 0.049 0.000 0.990 44 E HN 0.158 nan 8.360 nan 0.000 0.426 45 P HA 0.257 nan 4.420 nan 0.000 0.275 45 P C -1.130 175.803 177.300 -0.612 0.000 1.228 45 P CA -0.215 62.579 63.100 -0.511 0.000 0.786 45 P CB 1.168 32.368 31.700 -0.835 0.000 0.927 46 A N 1.999 124.422 122.820 -0.662 0.000 2.599 46 A HA 0.371 4.690 4.320 -0.002 0.000 0.290 46 A C 1.047 178.494 177.584 -0.229 0.000 1.101 46 A CA -0.696 51.050 52.037 -0.486 0.000 0.674 46 A CB 0.239 18.827 19.000 -0.687 0.000 1.277 46 A HN 0.408 nan 8.150 nan 0.000 0.419 47 L N 0.389 121.640 121.223 0.046 0.000 2.079 47 L HA 0.153 4.492 4.340 -0.002 0.000 0.210 47 L C 1.338 178.160 176.870 -0.080 0.000 1.081 47 L CA 1.733 56.681 54.840 0.181 0.000 0.752 47 L CB -0.370 41.759 42.059 0.117 0.000 0.896 47 L HN 0.965 nan 8.230 nan 0.000 0.433 48 G N -2.994 105.531 108.800 -0.459 0.000 2.506 48 G HA2 0.485 4.444 3.960 -0.002 0.000 0.292 48 G HA3 0.485 4.444 3.960 -0.002 0.000 0.292 48 G C -2.224 172.104 174.900 -0.954 0.000 1.425 48 G CA -0.505 44.071 45.100 -0.875 0.000 0.788 48 G HN -0.200 nan 8.290 nan 0.000 0.490 49 Y N -1.764 118.169 120.300 -0.611 0.000 2.562 49 Y HA 0.740 5.289 4.550 -0.001 0.000 0.345 49 Y C -0.324 175.618 175.900 0.070 0.000 1.045 49 Y CA -0.832 57.181 58.100 -0.145 0.000 1.028 49 Y CB 2.685 41.168 38.460 0.039 0.000 1.297 49 Y HN 0.622 nan 8.280 nan 0.000 0.463 50 V N 2.714 122.815 119.914 0.311 0.000 2.888 50 V HA 0.839 4.958 4.120 -0.002 0.000 0.309 50 V C -2.051 174.126 176.094 0.138 0.000 1.114 50 V CA -0.610 61.864 62.300 0.290 0.000 0.940 50 V CB 2.096 34.053 31.823 0.224 0.000 1.021 50 V HN 0.616 nan 8.190 nan 0.000 0.426 51 V N 5.829 125.723 119.914 -0.033 0.000 2.876 51 V HA 0.592 4.711 4.120 -0.002 0.000 0.312 51 V C -0.214 175.862 176.094 -0.030 0.000 1.085 51 V CA -0.891 61.272 62.300 -0.229 0.000 0.945 51 V CB 2.153 33.426 31.823 -0.918 0.000 1.017 51 V HN 1.051 nan 8.190 nan 0.000 0.428 52 K N 3.615 123.971 120.400 -0.072 0.000 2.350 52 K HA 0.442 4.761 4.320 -0.002 0.000 0.279 52 K C -0.706 175.705 176.600 -0.314 0.000 1.027 52 K CA -0.382 55.701 56.287 -0.340 0.000 0.969 52 K CB 1.243 33.550 32.500 -0.321 0.000 0.954 52 K HN 0.565 nan 8.250 nan 0.000 0.474 53 V N 7.171 126.860 119.914 -0.377 0.000 2.529 53 V HA 0.069 4.188 4.120 -0.002 0.000 0.292 53 V C -2.018 173.932 176.094 -0.239 0.000 1.028 53 V CA -1.279 60.860 62.300 -0.268 0.000 1.074 53 V CB 0.594 32.239 31.823 -0.297 0.000 0.958 53 V HN 0.826 nan 8.190 nan 0.000 0.481 54 P HA 0.238 nan 4.420 nan 0.000 0.271 54 P C -0.883 176.344 177.300 -0.121 0.000 1.218 54 P CA -0.001 63.025 63.100 -0.122 0.000 0.780 54 P CB 0.697 32.354 31.700 -0.072 0.000 0.901 55 V N 2.247 122.103 119.914 -0.098 0.000 2.577 55 V HA 0.389 4.508 4.120 -0.002 0.000 0.303 55 V C 0.308 176.375 176.094 -0.046 0.000 1.042 55 V CA -0.334 61.923 62.300 -0.072 0.000 0.872 55 V CB 1.741 33.523 31.823 -0.068 0.000 0.998 55 V HN 0.702 nan 8.190 nan 0.000 0.423 56 S N 3.589 119.269 115.700 -0.033 0.000 2.718 56 S HA 0.960 5.429 4.470 -0.002 0.000 0.292 56 S C -0.049 174.541 174.600 -0.016 0.000 1.125 56 S CA -0.060 58.123 58.200 -0.029 0.000 1.013 56 S CB 2.018 65.199 63.200 -0.031 0.000 1.192 56 S HN 1.338 nan 8.310 nan 0.000 0.535 57 S N -1.078 114.612 115.700 -0.016 0.000 2.643 57 S HA 0.448 4.917 4.470 -0.002 0.000 0.270 57 S C 0.204 174.819 174.600 0.024 0.000 1.166 57 S CA -0.482 57.730 58.200 0.019 0.000 0.815 57 S CB 0.184 63.399 63.200 0.026 0.000 1.139 57 S HN 1.075 nan 8.310 nan 0.000 0.472 58 F N 1.538 121.460 119.950 -0.047 0.000 2.154 58 F HA -0.057 4.469 4.527 -0.002 0.000 0.301 58 F C 2.166 177.945 175.800 -0.036 0.000 1.087 58 F CA 2.254 60.226 58.000 -0.046 0.000 1.274 58 F CB -0.223 38.749 39.000 -0.047 0.000 1.009 58 F HN 0.936 nan 8.300 nan 0.000 0.485 59 E N 0.361 120.292 120.200 -0.448 0.000 2.112 59 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 59 E C -0.118 176.296 176.600 -0.310 0.000 0.979 59 E CA 0.990 57.078 56.400 -0.519 0.000 0.814 59 E CB -0.278 29.310 29.700 -0.186 0.000 0.762 59 E HN 0.610 nan 8.360 nan 0.000 0.460 60 N N 0.479 119.070 118.700 -0.181 0.000 2.682 60 N HA 0.143 4.882 4.740 -0.002 0.000 0.252 60 N C -0.364 175.087 175.510 -0.099 0.000 1.081 60 N CA -0.319 52.657 53.050 -0.123 0.000 0.844 60 N CB 1.401 39.841 38.487 -0.077 0.000 1.167 60 N HN -0.003 nan 8.380 nan 0.000 0.523 61 K N 0.667 121.001 120.400 -0.110 0.000 2.296 61 K HA 0.012 4.331 4.320 -0.002 0.000 0.200 61 K C 0.352 176.920 176.600 -0.052 0.000 1.048 61 K CA 0.772 57.012 56.287 -0.078 0.000 0.966 61 K CB 0.352 32.802 32.500 -0.084 0.000 0.754 61 K HN 0.243 nan 8.250 nan 0.000 0.466 62 K N 1.590 121.961 120.400 -0.049 0.000 2.307 62 K HA 0.281 4.600 4.320 -0.002 0.000 0.263 62 K C -1.557 175.027 176.600 -0.027 0.000 0.973 62 K CA -0.363 55.906 56.287 -0.030 0.000 0.846 62 K CB 1.625 34.111 32.500 -0.023 0.000 1.100 62 K HN -0.250 nan 8.250 nan 0.000 0.438 63 V N 4.172 124.074 119.914 -0.021 0.000 2.525 63 V HA 0.236 4.355 4.120 -0.002 0.000 0.299 63 V C -0.663 175.425 176.094 -0.010 0.000 1.034 63 V CA -0.993 61.293 62.300 -0.022 0.000 0.863 63 V CB 1.736 33.538 31.823 -0.034 0.000 0.999 63 V HN 0.817 nan 8.190 nan 0.000 0.423 64 D N 2.873 123.271 120.400 -0.003 0.000 2.432 64 D HA 0.437 5.076 4.640 -0.002 0.000 0.258 64 D C 0.241 176.545 176.300 0.007 0.000 1.146 64 D CA -0.481 53.528 54.000 0.016 0.000 1.015 64 D CB 1.199 42.013 40.800 0.024 0.000 1.107 64 D HN 0.205 nan 8.370 nan 0.000 0.529 65 I N 1.230 121.817 120.570 0.030 0.000 2.741 65 I HA -0.008 4.161 4.170 -0.002 0.000 0.288 65 I C 0.941 177.058 176.117 -0.001 0.000 1.192 65 I CA 0.786 62.092 61.300 0.010 0.000 1.426 65 I CB -1.083 36.967 38.000 0.083 0.000 1.367 65 I HN 0.320 nan 8.210 nan 0.000 0.563 66 S N 4.215 119.892 115.700 -0.039 0.000 2.615 66 S HA 0.456 4.925 4.470 -0.002 0.000 0.269 66 S C -0.639 173.937 174.600 -0.040 0.000 1.161 66 S CA -0.821 57.365 58.200 -0.024 0.000 0.817 66 S CB 2.416 65.607 63.200 -0.015 0.000 1.131 66 S HN 0.626 nan 8.310 nan 0.000 0.467 67 D N 0.200 120.593 120.400 -0.013 0.000 2.746 67 D HA -0.115 4.524 4.640 -0.002 0.000 0.236 67 D C -0.395 175.907 176.300 0.004 0.000 1.129 67 D CA 0.918 54.919 54.000 0.002 0.000 0.691 67 D CB -1.604 39.196 40.800 -0.000 0.000 1.077 67 D HN 0.684 nan 8.370 nan 0.000 0.432 68 I N 0.840 121.413 120.570 0.004 0.000 2.618 68 I HA -0.046 4.123 4.170 -0.002 0.000 0.284 68 I C 1.166 177.363 176.117 0.134 0.000 1.146 68 I CA 0.828 62.148 61.300 0.033 0.000 1.425 68 I CB 0.449 38.484 38.000 0.058 0.000 1.383 68 I HN -0.091 nan 8.210 nan 0.000 0.562 69 E N 5.036 125.346 120.200 0.183 0.000 2.212 69 E HA 0.370 4.719 4.350 -0.002 0.000 0.268 69 E C -0.926 175.782 176.600 0.180 0.000 0.902 69 E CA -0.927 55.571 56.400 0.163 0.000 0.779 69 E CB 2.902 32.673 29.700 0.119 0.000 1.172 69 E HN 0.392 nan 8.360 nan 0.000 0.409 70 V N 4.168 124.121 119.914 0.065 0.000 2.715 70 V HA 0.211 4.330 4.120 -0.002 0.000 0.299 70 V C -0.337 175.621 176.094 -0.227 0.000 1.054 70 V CA 0.043 62.215 62.300 -0.213 0.000 1.077 70 V CB 0.338 32.039 31.823 -0.203 0.000 0.972 70 V HN 0.541 nan 8.190 nan 0.000 0.484 71 I N 6.015 126.375 120.570 -0.351 0.000 2.359 71 I HA 0.328 4.497 4.170 -0.002 0.000 0.294 71 I C 1.138 177.121 176.117 -0.223 0.000 0.987 71 I CA -0.026 61.117 61.300 -0.262 0.000 1.225 71 I CB 1.868 39.708 38.000 -0.266 0.000 1.366 71 I HN 0.855 nan 8.210 nan 0.000 0.466 72 T N 0.189 114.644 114.554 -0.165 0.000 3.010 72 T HA 0.107 4.456 4.350 -0.002 0.000 0.257 72 T C 0.506 175.148 174.700 -0.096 0.000 1.020 72 T CA -0.233 61.799 62.100 -0.114 0.000 0.938 72 T CB -0.172 68.635 68.868 -0.102 0.000 1.049 72 T HN 0.424 nan 8.240 nan 0.000 0.522 73 N N 1.408 120.037 118.700 -0.118 0.000 2.457 73 N HA 0.438 5.176 4.740 -0.002 0.000 0.250 73 N C 0.977 176.434 175.510 -0.088 0.000 0.982 73 N CA -0.478 52.509 53.050 -0.105 0.000 0.941 73 N CB 1.218 39.622 38.487 -0.137 0.000 1.120 73 N HN 0.250 nan 8.380 nan 0.000 0.505 74 G N 2.418 111.189 108.800 -0.048 0.000 3.088 74 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.212 74 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.212 74 G C 0.554 175.441 174.900 -0.022 0.000 1.173 74 G CA -0.308 44.780 45.100 -0.020 0.000 0.779 74 G HN 0.601 nan 8.290 nan 0.000 0.540 75 N N 1.128 119.802 118.700 -0.045 0.000 2.420 75 N HA 0.132 4.871 4.740 -0.002 0.000 0.262 75 N C 1.449 176.930 175.510 -0.049 0.000 1.144 75 N CA -0.242 52.782 53.050 -0.043 0.000 0.952 75 N CB 0.821 39.275 38.487 -0.055 0.000 1.081 75 N HN 0.051 nan 8.380 nan 0.000 0.480 76 L N 1.791 122.995 121.223 -0.031 0.000 2.362 76 L HA -0.038 4.301 4.340 -0.002 0.000 0.219 76 L C 0.912 177.765 176.870 -0.027 0.000 1.134 76 L CA 0.658 55.487 54.840 -0.019 0.000 0.807 76 L CB -0.104 41.947 42.059 -0.013 0.000 0.927 76 L HN 0.486 nan 8.230 nan 0.000 0.447 77 D N -0.429 119.945 120.400 -0.043 0.000 2.323 77 D HA -0.024 4.615 4.640 -0.002 0.000 0.209 77 D C 0.174 176.430 176.300 -0.073 0.000 0.973 77 D CA 0.715 54.686 54.000 -0.048 0.000 0.874 77 D CB 0.185 40.958 40.800 -0.046 0.000 0.930 77 D HN 0.266 nan 8.370 nan 0.000 0.521 78 D N 1.036 121.379 120.400 -0.096 0.000 2.347 78 D HA 0.147 4.786 4.640 -0.002 0.000 0.235 78 D C 0.069 176.246 176.300 -0.206 0.000 1.149 78 D CA -0.222 53.693 54.000 -0.141 0.000 0.850 78 D CB 2.053 42.764 40.800 -0.149 0.000 1.061 78 D HN -0.206 nan 8.370 nan 0.000 0.487 79 V N 4.395 124.170 119.914 -0.231 0.000 2.546 79 V HA 0.219 4.337 4.120 -0.002 0.000 0.284 79 V C -1.904 173.927 176.094 -0.438 0.000 1.050 79 V CA -1.602 60.468 62.300 -0.384 0.000 0.981 79 V CB 1.096 32.772 31.823 -0.245 0.000 0.990 79 V HN 0.364 nan 8.190 nan 0.000 0.474 80 P HA 0.057 nan 4.420 nan 0.000 0.264 80 P C -0.420 176.651 177.300 -0.382 0.000 1.183 80 P CA 0.410 63.186 63.100 -0.540 0.000 0.763 80 P CB -0.093 31.326 31.700 -0.470 0.000 0.807 81 Y N -0.425 119.646 120.300 -0.381 0.000 4.604 81 Y HA -0.306 4.243 4.550 -0.002 0.000 0.230 81 Y C 1.853 177.621 175.900 -0.221 0.000 1.066 81 Y CA 1.239 59.132 58.100 -0.345 0.000 1.990 81 Y CB -2.382 35.697 38.460 -0.634 0.000 1.619 81 Y HN 0.334 nan 8.280 nan 0.000 0.649 82 K N 1.093 121.409 120.400 -0.140 0.000 2.059 82 K HA -0.217 4.102 4.320 -0.002 0.000 0.212 82 K C 2.050 178.573 176.600 -0.129 0.000 1.050 82 K CA 2.056 58.266 56.287 -0.128 0.000 0.927 82 K CB -0.572 31.844 32.500 -0.140 0.000 0.714 82 K HN 0.439 nan 8.250 nan 0.000 0.447 83 A N 0.637 123.391 122.820 -0.110 0.000 1.902 83 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 83 A C 1.972 179.504 177.584 -0.087 0.000 1.181 83 A CA 1.984 53.968 52.037 -0.090 0.000 0.623 83 A CB -0.892 18.065 19.000 -0.070 0.000 0.818 83 A HN 0.526 nan 8.150 nan 0.000 0.443 84 N N 0.539 119.213 118.700 -0.042 0.000 2.137 84 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 84 N C 1.972 177.295 175.510 -0.311 0.000 1.017 84 N CA 1.890 54.927 53.050 -0.023 0.000 0.859 84 N CB -0.395 38.189 38.487 0.162 0.000 1.002 84 N HN 0.640 nan 8.380 nan 0.000 0.428 85 S N -0.420 114.952 115.700 -0.547 0.000 2.474 85 S HA -0.096 4.373 4.470 -0.002 0.000 0.235 85 S C 1.906 176.139 174.600 -0.611 0.000 0.997 85 S CA 1.095 58.604 58.200 -1.152 0.000 0.949 85 S CB -0.580 62.213 63.200 -0.677 0.000 0.766 85 S HN 0.404 nan 8.310 nan 0.000 0.517 86 S N 1.804 117.327 115.700 -0.295 0.000 2.440 86 S HA -0.044 4.425 4.470 -0.002 0.000 0.238 86 S C 1.507 176.063 174.600 -0.074 0.000 1.010 86 S CA 0.919 59.031 58.200 -0.146 0.000 0.972 86 S CB -0.512 62.631 63.200 -0.096 0.000 0.774 86 S HN 0.688 nan 8.310 nan 0.000 0.501 87 K N -0.241 120.131 120.400 -0.047 0.000 2.404 87 K HA 0.217 4.536 4.320 -0.002 0.000 0.194 87 K C -0.462 176.281 176.600 0.238 0.000 1.023 87 K CA -0.222 56.116 56.287 0.086 0.000 1.094 87 K CB 0.086 32.654 32.500 0.113 0.000 0.841 87 K HN 0.326 nan 8.250 nan 0.000 0.523 88 Y N 1.599 121.925 120.300 0.044 0.000 2.379 88 Y HA 0.007 4.556 4.550 -0.001 0.000 0.337 88 Y C 1.307 177.240 175.900 0.056 0.000 1.238 88 Y CA -1.079 57.059 58.100 0.064 0.000 1.405 88 Y CB 0.198 38.709 38.460 0.084 0.000 1.310 88 Y HN 0.013 nan 8.280 nan 0.000 0.569 89 N N 0.874 119.709 118.700 0.225 0.000 2.104 89 N HA -0.219 4.520 4.740 -0.002 0.000 0.190 89 N C -0.521 175.114 175.510 0.209 0.000 1.024 89 N CA 1.428 54.577 53.050 0.164 0.000 0.853 89 N CB -0.097 38.460 38.487 0.117 0.000 1.008 89 N HN 0.562 nan 8.380 nan 0.000 0.424 90 Y N 0.317 120.687 120.300 0.117 0.000 2.535 90 Y HA 0.348 4.898 4.550 -0.001 0.000 0.341 90 Y C -2.843 173.151 175.900 0.156 0.000 1.041 90 Y CA -2.643 55.513 58.100 0.095 0.000 1.307 90 Y CB 1.408 39.893 38.460 0.041 0.000 1.095 90 Y HN -0.090 nan 8.280 nan 0.000 0.534 91 P HA 0.083 nan 4.420 nan 0.000 0.267 91 P C -0.928 176.477 177.300 0.176 0.000 1.209 91 P CA 0.410 63.613 63.100 0.172 0.000 0.763 91 P CB 0.690 32.380 31.700 -0.018 0.000 0.816 92 D N 3.966 124.560 120.400 0.324 0.000 2.389 92 D HA 0.298 4.937 4.640 -0.002 0.000 0.256 92 D C -0.881 175.634 176.300 0.357 0.000 1.239 92 D CA -0.329 53.874 54.000 0.339 0.000 0.925 92 D CB 0.121 41.151 40.800 0.384 0.000 1.145 92 D HN 0.154 nan 8.370 nan 0.000 0.542 93 I N 2.801 123.500 120.570 0.216 0.000 2.321 93 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 93 I C 0.870 176.994 176.117 0.011 0.000 0.998 93 I CA -0.805 60.576 61.300 0.135 0.000 1.227 93 I CB 1.308 39.348 38.000 0.068 0.000 1.368 93 I HN 0.056 nan 8.210 nan 0.000 0.466 94 K N 4.524 124.759 120.400 -0.274 0.000 2.448 94 K HA 0.046 4.365 4.320 -0.002 0.000 0.278 94 K C 0.283 176.788 176.600 -0.158 0.000 1.009 94 K CA 0.037 56.054 56.287 -0.450 0.000 0.995 94 K CB 0.690 32.578 32.500 -1.020 0.000 0.917 94 K HN 0.599 nan 8.250 nan 0.000 0.481 95 T N 2.939 117.450 114.554 -0.071 0.000 2.906 95 T HA -0.045 4.304 4.350 -0.002 0.000 0.320 95 T C -0.168 174.521 174.700 -0.017 0.000 1.088 95 T CA 0.072 62.161 62.100 -0.019 0.000 1.120 95 T CB 0.373 69.248 68.868 0.010 0.000 1.000 95 T HN 0.551 nan 8.240 nan 0.000 0.550 96 K N 2.851 123.251 120.400 -0.000 0.000 2.276 96 K HA 0.114 4.433 4.320 -0.002 0.000 0.285 96 K C -0.376 176.231 176.600 0.011 0.000 1.062 96 K CA -0.672 55.619 56.287 0.008 0.000 0.918 96 K CB 0.496 32.999 32.500 0.005 0.000 1.055 96 K HN 0.554 nan 8.250 nan 0.000 0.477 97 D N 2.863 123.274 120.400 0.018 0.000 2.338 97 D HA 0.025 4.664 4.640 -0.002 0.000 0.255 97 D C 0.148 176.458 176.300 0.017 0.000 1.237 97 D CA 0.287 54.303 54.000 0.026 0.000 0.883 97 D CB 1.098 41.924 40.800 0.044 0.000 1.087 97 D HN 0.473 nan 8.370 nan 0.000 0.485 98 S N 1.803 117.510 115.700 0.011 0.000 2.474 98 S HA -0.137 4.332 4.470 -0.002 0.000 0.235 98 S C 1.839 176.437 174.600 -0.005 0.000 0.997 98 S CA 0.989 59.188 58.200 -0.001 0.000 0.949 98 S CB -0.012 63.188 63.200 -0.000 0.000 0.766 98 S HN 0.661 nan 8.310 nan 0.000 0.517 99 S N 0.635 116.340 115.700 0.009 0.000 2.527 99 S HA 0.201 4.670 4.470 -0.002 0.000 0.222 99 S C 0.455 175.059 174.600 0.006 0.000 0.985 99 S CA -0.076 58.129 58.200 0.009 0.000 0.921 99 S CB -0.362 62.854 63.200 0.026 0.000 0.772 99 S HN 0.339 nan 8.310 nan 0.000 0.529 100 L N 2.014 123.244 121.223 0.011 0.000 2.260 100 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 100 L C 1.168 178.001 176.870 -0.062 0.000 1.057 100 L CA -0.313 54.538 54.840 0.018 0.000 0.811 100 L CB 1.117 43.208 42.059 0.054 0.000 1.184 100 L HN 0.234 nan 8.230 nan 0.000 0.429 101 Q N 2.174 121.879 119.800 -0.159 0.000 2.391 101 Q HA 0.021 4.360 4.340 -0.002 0.000 0.211 101 Q C 0.292 175.960 176.000 -0.554 0.000 0.908 101 Q CA 0.937 56.471 55.803 -0.449 0.000 0.920 101 Q CB 0.578 28.846 28.738 -0.783 0.000 1.056 101 Q HN 0.676 nan 8.270 nan 0.000 0.523 102 Y N -1.156 119.185 120.300 0.068 0.000 2.448 102 Y HA 0.198 4.747 4.550 -0.002 0.000 0.257 102 Y C 0.394 176.283 175.900 -0.018 0.000 1.089 102 Y CA -0.658 57.484 58.100 0.071 0.000 1.245 102 Y CB 1.118 39.679 38.460 0.169 0.000 1.282 102 Y HN -0.126 nan 8.280 nan 0.000 0.529 103 V N -1.311 118.663 119.914 0.100 0.000 3.102 103 V HA 0.785 4.904 4.120 -0.002 0.000 0.312 103 V C -0.877 175.230 176.094 0.022 0.000 1.135 103 V CA -1.267 61.021 62.300 -0.021 0.000 1.022 103 V CB 2.776 34.603 31.823 0.006 0.000 1.056 103 V HN 0.079 nan 8.190 nan 0.000 0.436 104 R N 1.350 121.867 120.500 0.029 0.000 2.536 104 R HA 0.702 5.041 4.340 -0.002 0.000 0.269 104 R C -1.079 175.233 176.300 0.020 0.000 1.113 104 R CA 0.331 56.467 56.100 0.061 0.000 0.948 104 R CB 2.205 32.578 30.300 0.121 0.000 1.237 104 R HN 1.350 nan 8.270 nan 0.000 0.441 105 S N 1.569 117.211 115.700 -0.098 0.000 2.632 105 S HA 1.001 5.470 4.470 -0.002 0.000 0.289 105 S C -0.079 174.236 174.600 -0.475 0.000 1.115 105 S CA -0.093 57.901 58.200 -0.343 0.000 0.889 105 S CB 2.531 65.660 63.200 -0.119 0.000 1.116 105 S HN 1.017 nan 8.310 nan 0.000 0.486 106 G N 0.150 108.511 108.800 -0.731 0.000 2.455 106 G HA2 0.443 4.402 3.960 -0.002 0.000 0.223 106 G HA3 0.443 4.402 3.960 -0.002 0.000 0.223 106 G C -1.987 172.772 174.900 -0.234 0.000 1.226 106 G CA -0.066 44.758 45.100 -0.461 0.000 0.948 106 G HN 1.667 nan 8.290 nan 0.000 0.478 107 Y N -2.183 118.188 120.300 0.118 0.000 2.625 107 Y HA 0.820 5.369 4.550 -0.002 0.000 0.338 107 Y C -0.836 175.259 175.900 0.325 0.000 1.123 107 Y CA -1.769 56.474 58.100 0.238 0.000 1.046 107 Y CB 1.729 40.238 38.460 0.081 0.000 1.299 107 Y HN 0.649 nan 8.280 nan 0.000 0.464 108 V N 3.939 124.190 119.914 0.563 0.000 2.445 108 V HA 0.528 4.646 4.120 -0.002 0.000 0.283 108 V C -0.451 175.954 176.094 0.520 0.000 1.014 108 V CA -0.512 62.069 62.300 0.468 0.000 0.852 108 V CB 0.744 32.791 31.823 0.373 0.000 1.021 108 V HN 0.818 nan 8.190 nan 0.000 0.435 109 I N -0.514 120.348 120.570 0.487 0.000 3.074 109 I HA 0.727 4.896 4.170 -0.002 0.000 0.310 109 I C -1.030 175.262 176.117 0.293 0.000 1.153 109 I CA -0.825 60.642 61.300 0.279 0.000 0.993 109 I CB 2.534 40.553 38.000 0.031 0.000 1.237 109 I HN 0.312 nan 8.210 nan 0.000 0.443 110 D N 2.707 123.037 120.400 -0.115 0.000 2.339 110 D HA 0.291 4.930 4.640 -0.002 0.000 0.241 110 D C 0.968 177.303 176.300 0.059 0.000 1.183 110 D CA 0.015 53.999 54.000 -0.026 0.000 0.859 110 D CB 1.780 42.408 40.800 -0.287 0.000 1.067 110 D HN 0.822 nan 8.370 nan 0.000 0.484 111 G N 3.116 112.017 108.800 0.169 0.000 2.848 111 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.208 111 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.208 111 G C 0.598 175.492 174.900 -0.011 0.000 1.152 111 G CA 0.011 45.134 45.100 0.039 0.000 0.789 111 G HN 0.534 nan 8.290 nan 0.000 0.531 112 E N -0.104 120.143 120.200 0.079 0.000 4.129 112 E HA 0.115 4.464 4.350 -0.002 0.000 0.222 112 E C -0.918 175.722 176.600 0.066 0.000 1.179 112 E CA -0.554 55.878 56.400 0.054 0.000 1.334 112 E CB 0.401 30.142 29.700 0.068 0.000 1.202 112 E HN 0.430 nan 8.360 nan 0.000 0.428 113 H N 0.673 119.721 119.070 -0.037 0.000 2.848 113 H HA 0.344 4.899 4.556 -0.002 0.000 0.341 113 H C -0.730 174.576 175.328 -0.037 0.000 1.060 113 H CA 0.654 56.658 56.048 -0.073 0.000 1.444 113 H CB 0.958 30.650 29.762 -0.116 0.000 1.446 113 H HN 0.128 nan 8.280 nan 0.000 0.583 114 S N 3.158 118.458 115.700 -0.668 0.000 2.535 114 S HA 0.563 5.032 4.470 -0.002 0.000 0.272 114 S C -0.304 174.019 174.600 -0.463 0.000 1.149 114 S CA 0.168 58.118 58.200 -0.417 0.000 0.888 114 S CB 0.620 63.717 63.200 -0.171 0.000 1.110 114 S HN 1.510 nan 8.310 nan 0.000 0.463 115 G N 2.636 111.260 108.800 -0.293 0.000 2.645 115 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.239 115 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.239 115 G C 0.723 175.526 174.900 -0.161 0.000 1.331 115 G CA 0.514 45.508 45.100 -0.176 0.000 0.890 115 G HN 1.916 nan 8.290 nan 0.000 0.572 116 S N 0.121 115.774 115.700 -0.080 0.000 2.593 116 S HA 0.164 4.633 4.470 -0.002 0.000 0.217 116 S C 0.883 175.481 174.600 -0.004 0.000 0.966 116 S CA 0.782 58.966 58.200 -0.027 0.000 0.914 116 S CB -0.080 63.110 63.200 -0.016 0.000 0.776 116 S HN 0.711 nan 8.310 nan 0.000 0.523 117 N N 3.581 122.265 118.700 -0.025 0.000 2.340 117 N HA 0.104 4.843 4.740 -0.002 0.000 0.236 117 N C 0.112 175.674 175.510 0.087 0.000 1.296 117 N CA -0.051 53.009 53.050 0.017 0.000 0.896 117 N CB 0.249 38.738 38.487 0.003 0.000 1.127 117 N HN 0.721 nan 8.380 nan 0.000 0.442 118 E N -0.358 119.851 120.200 0.015 0.000 2.383 118 E HA 0.047 4.396 4.350 -0.002 0.000 0.264 118 E C 0.247 176.688 176.600 -0.265 0.000 1.050 118 E CA -0.494 55.845 56.400 -0.102 0.000 0.896 118 E CB 0.843 30.470 29.700 -0.122 0.000 0.982 118 E HN 0.338 nan 8.360 nan 0.000 0.424 119 K N 1.924 122.031 120.400 -0.488 0.000 2.137 119 K HA 0.118 4.437 4.320 -0.002 0.000 0.202 119 K C 0.501 176.773 176.600 -0.546 0.000 1.052 119 K CA 1.545 57.391 56.287 -0.736 0.000 0.961 119 K CB 0.094 32.087 32.500 -0.845 0.000 0.741 119 K HN 0.817 nan 8.250 nan 0.000 0.452 120 G N -2.243 106.259 108.800 -0.496 0.000 2.260 120 G HA2 0.074 4.033 3.960 -0.002 0.000 0.250 120 G HA3 0.074 4.033 3.960 -0.002 0.000 0.250 120 G C -1.604 172.915 174.900 -0.635 0.000 1.340 120 G CA -0.567 44.352 45.100 -0.301 0.000 1.056 120 G HN 0.041 nan 8.290 nan 0.000 0.471 121 Y N -1.727 118.628 120.300 0.092 0.000 2.571 121 Y HA 0.663 5.212 4.550 -0.002 0.000 0.341 121 Y C -0.039 175.998 175.900 0.229 0.000 1.076 121 Y CA -0.994 57.170 58.100 0.105 0.000 1.029 121 Y CB 2.526 41.075 38.460 0.148 0.000 1.308 121 Y HN 0.477 nan 8.280 nan 0.000 0.461 122 V N 2.583 122.725 119.914 0.379 0.000 2.656 122 V HA 0.601 4.720 4.120 -0.002 0.000 0.307 122 V C -1.300 175.115 176.094 0.534 0.000 1.051 122 V CA -1.001 61.547 62.300 0.413 0.000 0.893 122 V CB 1.601 33.631 31.823 0.345 0.000 0.999 122 V HN 0.733 nan 8.190 nan 0.000 0.426 123 Y N 3.650 124.149 120.300 0.332 0.000 2.638 123 Y HA 0.850 5.399 4.550 -0.001 0.000 0.335 123 Y C -1.367 174.689 175.900 0.261 0.000 1.155 123 Y CA -1.673 56.598 58.100 0.286 0.000 1.046 123 Y CB 1.617 40.166 38.460 0.148 0.000 1.303 123 Y HN 0.708 nan 8.280 nan 0.000 0.460 124 Y N 0.724 121.089 120.300 0.108 0.000 2.576 124 Y HA 0.894 5.443 4.550 -0.002 0.000 0.346 124 Y C -1.476 174.501 175.900 0.128 0.000 1.018 124 Y CA -1.401 56.680 58.100 -0.032 0.000 1.050 124 Y CB 2.218 40.586 38.460 -0.153 0.000 1.280 124 Y HN 0.884 nan 8.280 nan 0.000 0.474 125 K N 1.199 121.654 120.400 0.092 0.000 2.548 125 K HA 0.919 5.238 4.320 -0.002 0.000 0.282 125 K C -1.358 175.130 176.600 -0.188 0.000 1.006 125 K CA -0.963 55.252 56.287 -0.119 0.000 0.892 125 K CB 2.030 34.488 32.500 -0.071 0.000 1.499 125 K HN 1.221 nan 8.250 nan 0.000 0.433 126 G N 0.213 108.780 108.800 -0.387 0.000 2.692 126 G HA2 0.535 4.494 3.960 -0.002 0.000 0.291 126 G HA3 0.535 4.494 3.960 -0.002 0.000 0.291 126 G C -1.896 172.929 174.900 -0.125 0.000 1.423 126 G CA -0.908 43.783 45.100 -0.681 0.000 0.843 126 G HN 0.894 nan 8.290 nan 0.000 0.486 127 N N -1.909 116.857 118.700 0.111 0.000 2.469 127 N HA 0.628 5.367 4.740 -0.002 0.000 0.286 127 N C 0.082 175.820 175.510 0.380 0.000 1.275 127 N CA -0.147 53.058 53.050 0.259 0.000 0.790 127 N CB 1.948 40.535 38.487 0.167 0.000 1.446 127 N HN 1.044 nan 8.380 nan 0.000 0.501 128 S N -1.139 114.703 115.700 0.236 0.000 3.697 128 S HA -0.095 4.374 4.470 -0.002 0.000 0.388 128 S C -2.471 172.186 174.600 0.095 0.000 0.941 128 S CA -0.391 57.880 58.200 0.118 0.000 1.247 128 S CB -1.551 61.686 63.200 0.061 0.000 0.904 128 S HN 0.700 nan 8.310 nan 0.000 0.518 129 P HA 0.252 nan 4.420 nan 0.000 0.261 129 P C 0.127 177.396 177.300 -0.053 0.000 1.173 129 P CA 0.804 63.869 63.100 -0.060 0.000 0.760 129 P CB 0.293 31.926 31.700 -0.113 0.000 0.783 130 A N 4.369 127.179 122.820 -0.017 0.000 2.546 130 A HA -0.015 4.304 4.320 -0.002 0.000 0.243 130 A C 1.112 178.690 177.584 -0.010 0.000 1.063 130 A CA 0.489 52.526 52.037 0.001 0.000 0.757 130 A CB -0.160 18.883 19.000 0.072 0.000 0.991 130 A HN 0.541 nan 8.150 nan 0.000 0.503 131 K N 0.774 121.155 120.400 -0.032 0.000 2.360 131 K HA 0.106 4.425 4.320 -0.002 0.000 0.196 131 K C -0.203 176.383 176.600 -0.023 0.000 1.049 131 K CA 0.494 56.767 56.287 -0.024 0.000 1.049 131 K CB 0.496 32.976 32.500 -0.033 0.000 0.881 131 K HN 0.843 nan 8.250 nan 0.000 0.542 132 E N 1.021 121.195 120.200 -0.043 0.000 2.288 132 E HA 0.419 4.768 4.350 -0.002 0.000 0.268 132 E C -1.012 175.514 176.600 -0.123 0.000 0.885 132 E CA -0.581 55.779 56.400 -0.066 0.000 0.767 132 E CB 2.516 32.176 29.700 -0.066 0.000 1.220 132 E HN -0.059 nan 8.360 nan 0.000 0.427 133 L N 2.125 123.241 121.223 -0.178 0.000 2.333 133 L HA 0.511 4.850 4.340 -0.002 0.000 0.269 133 L C -2.415 174.169 176.870 -0.477 0.000 1.010 133 L CA -2.616 51.993 54.840 -0.385 0.000 0.818 133 L CB 1.684 43.578 42.059 -0.275 0.000 1.306 133 L HN 0.215 nan 8.230 nan 0.000 0.430 134 P HA -0.029 nan 4.420 nan 0.000 0.265 134 P C 0.651 177.730 177.300 -0.369 0.000 1.187 134 P CA -0.071 62.650 63.100 -0.631 0.000 0.766 134 P CB 0.745 31.907 31.700 -0.898 0.000 0.820 135 V N 2.707 122.518 119.914 -0.172 0.000 2.302 135 V HA -0.160 3.959 4.120 -0.002 0.000 0.243 135 V C 1.400 177.499 176.094 0.008 0.000 1.036 135 V CA 2.555 64.818 62.300 -0.062 0.000 1.020 135 V CB -1.113 30.684 31.823 -0.044 0.000 0.657 135 V HN 0.778 nan 8.190 nan 0.000 0.453 136 N N -2.143 116.564 118.700 0.012 0.000 1.938 136 N HA 0.069 4.808 4.740 -0.002 0.000 0.225 136 N C 0.590 176.139 175.510 0.064 0.000 1.400 136 N CA -0.275 52.807 53.050 0.055 0.000 0.772 136 N CB 0.165 38.669 38.487 0.028 0.000 1.124 136 N HN 0.407 nan 8.380 nan 0.000 0.513 137 Q N 1.554 121.380 119.800 0.042 0.000 2.337 137 Q HA 0.162 4.501 4.340 -0.002 0.000 0.270 137 Q C -0.815 175.244 176.000 0.098 0.000 1.002 137 Q CA -0.578 55.244 55.803 0.033 0.000 0.888 137 Q CB 0.823 29.543 28.738 -0.030 0.000 1.222 137 Q HN 0.325 nan 8.270 nan 0.000 0.400 138 L N 5.965 127.226 121.223 0.063 0.000 2.325 138 L HA 0.330 4.669 4.340 -0.002 0.000 0.284 138 L C -1.505 175.402 176.870 0.062 0.000 1.089 138 L CA 0.465 55.346 54.840 0.067 0.000 0.836 138 L CB 0.302 42.382 42.059 0.035 0.000 1.184 138 L HN 0.598 nan 8.230 nan 0.000 0.444 139 L N 4.652 125.939 121.223 0.107 0.000 2.341 139 L HA 0.513 4.852 4.340 -0.002 0.000 0.278 139 L C 0.048 176.998 176.870 0.133 0.000 1.005 139 L CA -0.482 54.392 54.840 0.057 0.000 0.818 139 L CB 2.014 44.049 42.059 -0.040 0.000 1.259 139 L HN 0.481 nan 8.230 nan 0.000 0.418 140 T N 1.886 116.488 114.554 0.081 0.000 2.749 140 T HA 0.434 4.783 4.350 -0.002 0.000 0.287 140 T C -0.782 174.024 174.700 0.177 0.000 0.970 140 T CA -0.164 62.035 62.100 0.165 0.000 0.980 140 T CB 0.172 69.100 68.868 0.100 0.000 0.924 140 T HN 0.152 nan 8.240 nan 0.000 0.456 141 Y N 1.773 122.241 120.300 0.280 0.000 2.330 141 Y HA 0.450 4.999 4.550 -0.002 0.000 0.336 141 Y C 1.105 177.186 175.900 0.302 0.000 1.036 141 Y CA -0.712 57.592 58.100 0.340 0.000 1.125 141 Y CB 1.435 40.138 38.460 0.405 0.000 1.194 141 Y HN 0.473 nan 8.280 nan 0.000 0.469 142 T N 2.178 116.947 114.554 0.358 0.000 2.863 142 T HA 0.771 5.120 4.350 -0.002 0.000 0.285 142 T C 0.102 174.967 174.700 0.275 0.000 1.009 142 T CA -0.492 61.759 62.100 0.251 0.000 0.989 142 T CB 1.708 70.668 68.868 0.153 0.000 1.004 142 T HN 0.975 nan 8.240 nan 0.000 0.455 143 G N 1.470 110.427 108.800 0.261 0.000 2.512 143 G HA2 0.608 4.567 3.960 -0.002 0.000 0.186 143 G HA3 0.608 4.567 3.960 -0.002 0.000 0.186 143 G C -0.968 174.098 174.900 0.277 0.000 1.189 143 G CA -0.058 45.205 45.100 0.271 0.000 0.994 143 G HN 1.001 nan 8.290 nan 0.000 0.506 144 S N -0.712 115.183 115.700 0.325 0.000 2.745 144 S HA 0.893 5.362 4.470 -0.002 0.000 0.306 144 S C -1.042 173.870 174.600 0.520 0.000 1.137 144 S CA -0.327 58.085 58.200 0.354 0.000 0.900 144 S CB 2.284 65.623 63.200 0.232 0.000 1.176 144 S HN 1.718 nan 8.310 nan 0.000 0.520 145 W N 0.080 121.543 121.300 0.272 0.000 3.062 145 W HA 0.786 5.445 4.660 -0.002 0.000 0.336 145 W C -1.859 174.797 176.519 0.228 0.000 1.224 145 W CA -0.658 56.853 57.345 0.277 0.000 1.159 145 W CB 0.461 30.102 29.460 0.301 0.000 1.454 145 W HN 0.656 nan 8.180 nan 0.000 0.569 146 D N 0.531 121.039 120.400 0.181 0.000 2.596 146 D HA 0.668 5.307 4.640 -0.002 0.000 0.262 146 D C -1.417 174.944 176.300 0.101 0.000 1.210 146 D CA -0.098 53.851 54.000 -0.085 0.000 0.873 146 D CB 3.061 43.885 40.800 0.039 0.000 1.408 146 D HN 0.340 nan 8.370 nan 0.000 0.441 147 F N -1.796 118.115 119.950 -0.064 0.000 2.741 147 F HA 0.572 5.098 4.527 -0.001 0.000 0.311 147 F C -1.174 174.651 175.800 0.041 0.000 1.149 147 F CA -0.805 57.225 58.000 0.051 0.000 0.930 147 F CB 1.772 40.850 39.000 0.129 0.000 1.312 147 F HN 0.103 nan 8.300 nan 0.000 0.450 148 T N 1.154 115.922 114.554 0.357 0.000 2.886 148 T HA 0.613 4.962 4.350 -0.002 0.000 0.292 148 T C -0.468 174.414 174.700 0.303 0.000 1.012 148 T CA -0.008 62.216 62.100 0.207 0.000 0.982 148 T CB 1.113 70.007 68.868 0.044 0.000 1.018 148 T HN 1.238 nan 8.240 nan 0.000 0.451 149 S N 4.243 120.070 115.700 0.211 0.000 2.661 149 S HA 0.444 4.913 4.470 -0.002 0.000 0.265 149 S C 0.639 175.302 174.600 0.105 0.000 1.225 149 S CA -0.698 57.603 58.200 0.168 0.000 0.986 149 S CB 0.301 63.580 63.200 0.131 0.000 1.008 149 S HN 0.921 nan 8.310 nan 0.000 0.565 150 N N 0.552 119.324 118.700 0.120 0.000 2.366 150 N HA 0.433 5.172 4.740 -0.002 0.000 0.277 150 N C -0.764 174.773 175.510 0.045 0.000 1.275 150 N CA -0.461 52.628 53.050 0.064 0.000 0.964 150 N CB -0.063 38.465 38.487 0.070 0.000 1.167 150 N HN 0.944 nan 8.380 nan 0.000 0.568 151 A N -0.284 122.543 122.820 0.011 0.000 2.287 151 A HA 0.414 4.733 4.320 -0.002 0.000 0.317 151 A C -0.715 176.866 177.584 -0.003 0.000 1.220 151 A CA -0.689 51.346 52.037 -0.004 0.000 0.835 151 A CB -0.163 18.818 19.000 -0.031 0.000 1.180 151 A HN 0.725 nan 8.150 nan 0.000 0.500 152 N N 3.005 121.701 118.700 -0.008 0.000 2.577 152 N HA 0.274 5.013 4.740 -0.002 0.000 0.275 152 N C -0.257 175.225 175.510 -0.048 0.000 1.091 152 N CA -0.375 52.659 53.050 -0.027 0.000 0.843 152 N CB 1.294 39.765 38.487 -0.027 0.000 1.295 152 N HN 0.554 nan 8.380 nan 0.000 0.530 153 L N 1.285 122.482 121.223 -0.043 0.000 2.558 153 L HA 0.207 4.546 4.340 -0.002 0.000 0.225 153 L C 0.310 177.153 176.870 -0.045 0.000 1.128 153 L CA 0.071 54.885 54.840 -0.044 0.000 0.868 153 L CB -0.034 42.005 42.059 -0.033 0.000 1.006 153 L HN 0.377 nan 8.230 nan 0.000 0.454 154 N N 1.279 119.952 118.700 -0.046 0.000 2.411 154 N HA -0.095 4.644 4.740 -0.002 0.000 0.265 154 N C 0.680 176.166 175.510 -0.041 0.000 1.266 154 N CA 0.174 53.200 53.050 -0.039 0.000 0.889 154 N CB 0.757 39.223 38.487 -0.035 0.000 1.069 154 N HN 0.112 nan 8.380 nan 0.000 0.476 155 N N 1.771 120.454 118.700 -0.028 0.000 2.192 155 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 155 N C 1.411 176.907 175.510 -0.023 0.000 1.013 155 N CA 0.804 53.839 53.050 -0.025 0.000 0.863 155 N CB 0.081 38.562 38.487 -0.011 0.000 0.990 155 N HN 0.584 nan 8.380 nan 0.000 0.430 156 E N 0.994 121.183 120.200 -0.018 0.000 2.110 156 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 156 E C 1.505 178.102 176.600 -0.005 0.000 0.988 156 E CA 0.845 57.240 56.400 -0.009 0.000 0.804 156 E CB 0.017 29.713 29.700 -0.007 0.000 0.745 156 E HN 0.287 nan 8.360 nan 0.000 0.458 157 E N -0.112 120.076 120.200 -0.019 0.000 2.153 157 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 157 E C 0.979 177.573 176.600 -0.011 0.000 0.988 157 E CA 1.370 57.765 56.400 -0.007 0.000 0.811 157 E CB -0.577 29.090 29.700 -0.054 0.000 0.746 157 E HN 0.387 nan 8.360 nan 0.000 0.466 158 G N 0.868 109.624 108.800 -0.073 0.000 2.198 158 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.257 158 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.257 158 G C -0.121 174.638 174.900 -0.235 0.000 1.042 158 G CA 0.438 45.497 45.100 -0.069 0.000 0.791 158 G HN 0.264 nan 8.290 nan 0.000 0.502 159 R N 0.274 120.483 120.500 -0.485 0.000 2.641 159 R HA 0.374 4.713 4.340 -0.002 0.000 0.269 159 R C -2.161 173.964 176.300 -0.291 0.000 1.074 159 R CA -1.226 54.433 56.100 -0.735 0.000 1.133 159 R CB 0.409 30.313 30.300 -0.660 0.000 1.029 159 R HN 0.153 nan 8.270 nan 0.000 0.488 160 P HA 0.114 nan 4.420 nan 0.000 0.279 160 P C -0.470 176.755 177.300 -0.125 0.000 1.239 160 P CA -0.283 62.781 63.100 -0.061 0.000 0.789 160 P CB 0.763 32.510 31.700 0.077 0.000 0.933 161 N N 0.871 119.414 118.700 -0.261 0.000 2.278 161 N HA -0.007 4.732 4.740 -0.002 0.000 0.181 161 N C -0.319 174.682 175.510 -0.848 0.000 1.023 161 N CA 1.286 53.944 53.050 -0.653 0.000 0.862 161 N CB -0.122 37.785 38.487 -0.966 0.000 1.003 161 N HN 0.451 nan 8.380 nan 0.000 0.431 162 Y N 0.104 120.342 120.300 -0.103 0.000 2.349 162 Y HA 0.506 5.055 4.550 -0.002 0.000 0.324 162 Y C -0.496 175.399 175.900 -0.009 0.000 1.005 162 Y CA -0.530 57.506 58.100 -0.107 0.000 1.240 162 Y CB 1.122 39.520 38.460 -0.102 0.000 1.117 162 Y HN -0.179 nan 8.280 nan 0.000 0.463 163 L N 3.441 124.761 121.223 0.161 0.000 2.511 163 L HA 0.358 4.697 4.340 -0.002 0.000 0.252 163 L C 0.538 177.465 176.870 0.095 0.000 1.542 163 L CA -0.176 54.755 54.840 0.153 0.000 0.822 163 L CB 0.550 42.757 42.059 0.247 0.000 1.050 163 L HN 0.566 nan 8.230 nan 0.000 0.516 164 N N 0.308 119.039 118.700 0.053 0.000 2.381 164 N HA -0.115 4.624 4.740 -0.002 0.000 0.182 164 N C 0.843 176.321 175.510 -0.053 0.000 1.025 164 N CA 1.062 54.116 53.050 0.007 0.000 0.888 164 N CB 0.301 38.788 38.487 -0.000 0.000 0.965 164 N HN 0.458 nan 8.380 nan 0.000 0.438 165 D N 0.091 120.456 120.400 -0.059 0.000 2.348 165 D HA -0.009 4.630 4.640 -0.002 0.000 0.211 165 D C 0.879 177.072 176.300 -0.178 0.000 0.998 165 D CA 0.539 54.477 54.000 -0.104 0.000 0.873 165 D CB 0.195 40.949 40.800 -0.076 0.000 0.925 165 D HN 0.288 nan 8.370 nan 0.000 0.524 166 D N -0.912 119.361 120.400 -0.212 0.000 2.338 166 D HA 0.012 4.651 4.640 -0.002 0.000 0.224 166 D C 0.023 175.891 176.300 -0.721 0.000 0.967 166 D CA 0.604 54.347 54.000 -0.428 0.000 0.896 166 D CB 0.797 41.284 40.800 -0.522 0.000 1.028 166 D HN 0.192 nan 8.370 nan 0.000 0.493 167 Y N -1.186 119.048 120.300 -0.110 0.000 2.581 167 Y HA 0.251 4.800 4.550 -0.002 0.000 0.345 167 Y C -0.267 175.499 175.900 -0.224 0.000 1.036 167 Y CA -1.023 56.968 58.100 -0.182 0.000 1.042 167 Y CB 0.785 39.197 38.460 -0.080 0.000 1.289 167 Y HN -0.211 nan 8.280 nan 0.000 0.471 168 Y N -0.124 120.262 120.300 0.144 0.000 2.496 168 Y HA 0.276 4.825 4.550 -0.001 0.000 0.313 168 Y C 0.875 176.796 175.900 0.036 0.000 1.184 168 Y CA 0.086 58.215 58.100 0.048 0.000 1.275 168 Y CB 0.235 38.691 38.460 -0.006 0.000 1.103 168 Y HN 0.533 nan 8.280 nan 0.000 0.513 169 T N -0.690 113.959 114.554 0.159 0.000 2.816 169 T HA 0.507 4.856 4.350 -0.002 0.000 0.299 169 T C -0.999 173.720 174.700 0.032 0.000 1.230 169 T CA -0.894 61.258 62.100 0.087 0.000 1.007 169 T CB 1.464 70.366 68.868 0.057 0.000 1.289 169 T HN -0.040 nan 8.240 nan 0.000 0.508 170 K N 0.579 120.962 120.400 -0.028 0.000 2.258 170 K HA 0.663 4.982 4.320 -0.002 0.000 0.236 170 K C -1.001 175.474 176.600 -0.209 0.000 1.008 170 K CA -0.816 55.319 56.287 -0.254 0.000 0.869 170 K CB 0.776 32.958 32.500 -0.531 0.000 1.171 170 K HN 0.571 nan 8.250 nan 0.000 0.447 171 F N 0.244 120.149 119.950 -0.075 0.000 2.905 171 F HA -0.184 4.342 4.527 -0.002 0.000 0.311 171 F C -0.149 175.594 175.800 -0.095 0.000 1.005 171 F CA -0.236 57.694 58.000 -0.116 0.000 1.029 171 F CB -1.745 37.206 39.000 -0.081 0.000 1.151 171 F HN 0.311 nan 8.300 nan 0.000 0.805 172 I N 1.220 121.778 120.570 -0.020 0.000 2.581 172 I HA 0.281 4.449 4.170 -0.002 0.000 0.285 172 I C 1.606 177.731 176.117 0.013 0.000 1.129 172 I CA 0.904 62.150 61.300 -0.091 0.000 1.397 172 I CB 0.092 38.014 38.000 -0.131 0.000 1.399 172 I HN 0.730 nan 8.210 nan 0.000 0.537 173 G N 5.615 114.365 108.800 -0.084 0.000 2.168 173 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.257 173 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.257 173 G C 1.097 176.016 174.900 0.031 0.000 0.997 173 G CA 0.663 45.769 45.100 0.009 0.000 0.708 173 G HN 0.644 nan 8.290 nan 0.000 0.520 174 K N -0.638 119.769 120.400 0.013 0.000 2.103 174 K HA 0.196 4.515 4.320 -0.002 0.000 0.215 174 K C 2.374 178.968 176.600 -0.010 0.000 1.027 174 K CA 0.518 56.804 56.287 -0.003 0.000 0.953 174 K CB -0.033 32.476 32.500 0.016 0.000 0.904 174 K HN 0.154 nan 8.250 nan 0.000 0.454 175 R N 0.883 121.382 120.500 -0.001 0.000 2.148 175 R HA -0.005 4.334 4.340 -0.002 0.000 0.223 175 R C -0.232 176.062 176.300 -0.010 0.000 1.088 175 R CA 0.671 56.767 56.100 -0.007 0.000 0.985 175 R CB 0.322 30.621 30.300 -0.003 0.000 0.880 175 R HN 0.012 nan 8.270 nan 0.000 0.451 176 V N 0.261 120.164 119.914 -0.017 0.000 2.638 176 V HA 0.391 4.510 4.120 -0.002 0.000 0.306 176 V C 0.145 176.175 176.094 -0.107 0.000 1.052 176 V CA -0.959 61.296 62.300 -0.074 0.000 0.885 176 V CB 1.569 33.343 31.823 -0.082 0.000 0.999 176 V HN 0.324 nan 8.190 nan 0.000 0.424 177 G N 2.946 111.668 108.800 -0.131 0.000 2.414 177 G HA2 0.298 4.257 3.960 -0.002 0.000 0.236 177 G HA3 0.298 4.257 3.960 -0.002 0.000 0.236 177 G C -0.444 174.340 174.900 -0.194 0.000 1.293 177 G CA -0.077 44.950 45.100 -0.121 0.000 0.869 177 G HN 0.682 nan 8.290 nan 0.000 0.556 178 L N 3.249 124.321 121.223 -0.253 0.000 2.410 178 L HA 0.446 4.785 4.340 -0.002 0.000 0.273 178 L C 0.080 176.783 176.870 -0.279 0.000 1.152 178 L CA 0.022 54.633 54.840 -0.381 0.000 0.855 178 L CB 1.115 42.734 42.059 -0.734 0.000 1.129 178 L HN 0.245 nan 8.230 nan 0.000 0.463 179 V N 4.612 124.299 119.914 -0.377 0.000 2.667 179 V HA 0.326 4.445 4.120 -0.002 0.000 0.308 179 V C 1.214 176.817 176.094 -0.818 0.000 1.048 179 V CA 0.127 62.102 62.300 -0.541 0.000 0.928 179 V CB 1.486 33.038 31.823 -0.451 0.000 1.004 179 V HN 0.976 nan 8.190 nan 0.000 0.444 180 S N 2.692 117.539 115.700 -1.422 0.000 2.402 180 S HA -0.158 4.311 4.470 -0.002 0.000 0.233 180 S C 1.847 176.158 174.600 -0.482 0.000 1.030 180 S CA 1.457 58.935 58.200 -1.203 0.000 1.003 180 S CB -0.615 61.846 63.200 -1.232 0.000 0.813 180 S HN 1.120 nan 8.310 nan 0.000 0.477 181 G N 1.288 109.587 108.800 -0.835 0.000 2.679 181 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.212 181 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.212 181 G C 0.870 175.587 174.900 -0.305 0.000 1.137 181 G CA 0.560 45.105 45.100 -0.924 0.000 0.787 181 G HN 0.496 nan 8.290 nan 0.000 0.534 182 D N 0.725 121.004 120.400 -0.201 0.000 2.347 182 D HA 0.127 4.766 4.640 -0.002 0.000 0.215 182 D C 1.584 178.055 176.300 0.286 0.000 0.976 182 D CA 0.423 54.469 54.000 0.076 0.000 0.884 182 D CB 0.255 41.029 40.800 -0.043 0.000 0.915 182 D HN 0.313 nan 8.370 nan 0.000 0.526 183 A N 0.999 123.966 122.820 0.245 0.000 2.354 183 A HA 0.226 4.545 4.320 -0.002 0.000 0.269 183 A C 0.372 177.972 177.584 0.028 0.000 1.109 183 A CA -0.369 51.789 52.037 0.201 0.000 0.800 183 A CB 0.607 19.772 19.000 0.274 0.000 1.045 183 A HN -0.115 nan 8.150 nan 0.000 0.489 184 K N 2.876 123.132 120.400 -0.240 0.000 2.339 184 K HA 0.204 4.523 4.320 -0.002 0.000 0.286 184 K C -1.950 174.609 176.600 -0.069 0.000 1.050 184 K CA -1.424 54.698 56.287 -0.275 0.000 0.956 184 K CB 0.816 33.054 32.500 -0.437 0.000 0.990 184 K HN 0.366 nan 8.250 nan 0.000 0.475 185 P HA -0.191 nan 4.420 nan 0.000 0.221 185 P C 0.859 178.118 177.300 -0.069 0.000 1.145 185 P CA 0.929 64.024 63.100 -0.008 0.000 0.795 185 P CB 0.185 31.912 31.700 0.045 0.000 0.775 186 A N -0.133 122.640 122.820 -0.080 0.000 1.972 186 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 186 A C 2.004 179.483 177.584 -0.175 0.000 1.169 186 A CA 1.630 53.605 52.037 -0.103 0.000 0.635 186 A CB -0.686 18.260 19.000 -0.090 0.000 0.810 186 A HN 0.196 nan 8.150 nan 0.000 0.446 187 K N -1.925 118.318 120.400 -0.262 0.000 2.412 187 K HA 0.185 4.504 4.320 -0.002 0.000 0.202 187 K C -0.750 175.349 176.600 -0.834 0.000 1.102 187 K CA 0.094 56.088 56.287 -0.488 0.000 1.027 187 K CB 0.493 32.676 32.500 -0.528 0.000 0.931 187 K HN 0.630 nan 8.250 nan 0.000 0.557 188 H N 0.075 119.007 119.070 -0.230 0.000 2.856 188 H HA 0.323 4.878 4.556 -0.002 0.000 0.355 188 H C -1.253 173.789 175.328 -0.477 0.000 1.079 188 H CA -0.713 55.102 56.048 -0.388 0.000 1.240 188 H CB 1.943 31.474 29.762 -0.384 0.000 1.701 188 H HN -0.235 nan 8.280 nan 0.000 0.527 189 K N 3.408 123.534 120.400 -0.457 0.000 2.637 189 K HA 0.236 4.555 4.320 -0.002 0.000 0.248 189 K C -1.638 174.753 176.600 -0.349 0.000 0.971 189 K CA -0.768 55.314 56.287 -0.343 0.000 0.858 189 K CB 1.039 33.462 32.500 -0.128 0.000 1.170 189 K HN 0.538 nan 8.250 nan 0.000 0.443 190 Y N 2.278 122.565 120.300 -0.022 0.000 2.454 190 Y HA 0.182 4.731 4.550 -0.002 0.000 0.345 190 Y C 0.742 176.684 175.900 0.070 0.000 0.970 190 Y CA -0.404 57.601 58.100 -0.159 0.000 1.204 190 Y CB 1.141 39.105 38.460 -0.826 0.000 1.122 190 Y HN 0.399 nan 8.280 nan 0.000 0.514 191 T N -0.853 113.979 114.554 0.463 0.000 2.908 191 T HA 0.815 5.164 4.350 -0.002 0.000 0.290 191 T C -0.213 174.741 174.700 0.423 0.000 1.034 191 T CA -0.991 61.337 62.100 0.380 0.000 1.010 191 T CB 1.755 70.739 68.868 0.194 0.000 1.068 191 T HN 0.483 nan 8.240 nan 0.000 0.481 192 S N 1.222 117.072 115.700 0.250 0.000 2.568 192 S HA 0.717 5.186 4.470 -0.002 0.000 0.293 192 S C -1.052 173.420 174.600 -0.213 0.000 1.089 192 S CA -0.853 57.313 58.200 -0.056 0.000 0.945 192 S CB 2.058 65.294 63.200 0.059 0.000 1.077 192 S HN 1.055 nan 8.310 nan 0.000 0.485 193 Q N 1.062 120.505 119.800 -0.595 0.000 2.284 193 Q HA 0.627 4.966 4.340 -0.002 0.000 0.269 193 Q C -2.232 173.332 176.000 -0.727 0.000 1.026 193 Q CA -0.641 54.917 55.803 -0.408 0.000 0.831 193 Q CB 1.369 30.006 28.738 -0.168 0.000 1.322 193 Q HN 0.749 nan 8.270 nan 0.000 0.419 194 F N 1.109 121.074 119.950 0.026 0.000 2.565 194 F HA 0.422 4.948 4.527 -0.002 0.000 0.313 194 F C -0.277 175.557 175.800 0.057 0.000 1.091 194 F CA -0.745 57.234 58.000 -0.036 0.000 0.915 194 F CB 2.123 41.043 39.000 -0.132 0.000 1.208 194 F HN 0.455 nan 8.300 nan 0.000 0.453 195 E N 2.493 122.787 120.200 0.156 0.000 2.165 195 E HA 0.603 4.952 4.350 -0.002 0.000 0.266 195 E C -1.837 174.793 176.600 0.051 0.000 0.889 195 E CA -0.558 55.912 56.400 0.117 0.000 0.756 195 E CB 1.746 31.472 29.700 0.043 0.000 1.131 195 E HN 0.490 nan 8.360 nan 0.000 0.411 196 V N 4.395 124.340 119.914 0.052 0.000 2.384 196 V HA 0.163 4.282 4.120 -0.002 0.000 0.287 196 V C -0.271 175.681 176.094 -0.237 0.000 1.020 196 V CA -0.801 61.380 62.300 -0.199 0.000 0.850 196 V CB 1.544 33.111 31.823 -0.427 0.000 0.987 196 V HN 0.674 nan 8.190 nan 0.000 0.436 197 D N 3.694 123.955 120.400 -0.231 0.000 2.456 197 D HA 0.290 4.929 4.640 -0.002 0.000 0.219 197 D C 0.602 176.802 176.300 -0.168 0.000 1.126 197 D CA -0.306 53.621 54.000 -0.122 0.000 0.890 197 D CB 0.780 41.546 40.800 -0.057 0.000 1.025 197 D HN 0.389 nan 8.370 nan 0.000 0.511 198 F N 2.064 122.003 119.950 -0.018 0.000 2.365 198 F HA -0.038 4.488 4.527 -0.002 0.000 0.300 198 F C 2.448 178.234 175.800 -0.024 0.000 1.090 198 F CA 0.709 58.685 58.000 -0.040 0.000 1.408 198 F CB -0.030 38.921 39.000 -0.081 0.000 1.060 198 F HN 0.495 nan 8.300 nan 0.000 0.534 199 A N -0.164 122.730 122.820 0.124 0.000 1.930 199 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 199 A C 2.170 179.779 177.584 0.042 0.000 1.175 199 A CA 2.112 54.191 52.037 0.071 0.000 0.627 199 A CB -1.184 17.844 19.000 0.047 0.000 0.815 199 A HN 0.376 nan 8.150 nan 0.000 0.443 200 T N -4.304 110.261 114.554 0.019 0.000 3.069 200 T HA 0.234 4.583 4.350 -0.002 0.000 0.252 200 T C 0.511 175.213 174.700 0.002 0.000 1.053 200 T CA 0.428 62.532 62.100 0.006 0.000 0.964 200 T CB -0.247 68.617 68.868 -0.006 0.000 1.005 200 T HN 0.461 nan 8.240 nan 0.000 0.532 201 K N 1.000 121.397 120.400 -0.004 0.000 3.096 201 K HA -0.123 4.196 4.320 -0.002 0.000 0.266 201 K C -0.726 175.857 176.600 -0.028 0.000 1.043 201 K CA 0.473 56.757 56.287 -0.006 0.000 0.758 201 K CB -0.819 31.711 32.500 0.050 0.000 1.260 201 K HN 0.350 nan 8.250 nan 0.000 0.481 202 K N 0.515 120.869 120.400 -0.077 0.000 2.259 202 K HA 0.512 4.831 4.320 -0.002 0.000 0.249 202 K C -0.294 176.233 176.600 -0.123 0.000 0.942 202 K CA -0.610 55.633 56.287 -0.072 0.000 0.816 202 K CB 1.895 34.363 32.500 -0.053 0.000 1.155 202 K HN 0.226 nan 8.250 nan 0.000 0.428 203 M N 1.468 121.002 119.600 -0.110 0.000 2.393 203 M HA 0.352 4.831 4.480 -0.002 0.000 0.299 203 M C -0.949 175.297 176.300 -0.089 0.000 1.103 203 M CA -0.316 54.901 55.300 -0.139 0.000 0.910 203 M CB 2.099 34.543 32.600 -0.259 0.000 1.659 203 M HN 0.742 nan 8.290 nan 0.000 0.445 204 T N 0.993 115.514 114.554 -0.056 0.000 2.907 204 T HA 1.030 5.379 4.350 -0.002 0.000 0.290 204 T C -0.237 174.446 174.700 -0.027 0.000 1.066 204 T CA -0.345 61.726 62.100 -0.049 0.000 1.012 204 T CB 2.145 70.982 68.868 -0.051 0.000 1.184 204 T HN 1.029 nan 8.240 nan 0.000 0.522 205 G N 0.247 108.991 108.800 -0.092 0.000 2.322 205 G HA2 0.547 4.506 3.960 -0.002 0.000 0.295 205 G HA3 0.547 4.506 3.960 -0.002 0.000 0.295 205 G C -2.276 172.448 174.900 -0.293 0.000 1.369 205 G CA -1.090 43.875 45.100 -0.224 0.000 0.821 205 G HN 0.784 nan 8.290 nan 0.000 0.536 206 K N -0.125 120.018 120.400 -0.430 0.000 2.468 206 K HA 0.557 4.876 4.320 -0.002 0.000 0.252 206 K C -1.050 175.276 176.600 -0.457 0.000 0.932 206 K CA -0.724 55.357 56.287 -0.344 0.000 0.794 206 K CB 2.756 35.125 32.500 -0.217 0.000 1.241 206 K HN 0.336 nan 8.250 nan 0.000 0.428 207 L N 2.012 122.976 121.223 -0.432 0.000 2.282 207 L HA 0.456 4.795 4.340 -0.002 0.000 0.288 207 L C -0.286 176.454 176.870 -0.216 0.000 1.033 207 L CA -0.557 53.921 54.840 -0.604 0.000 0.807 207 L CB 1.657 42.950 42.059 -1.276 0.000 1.209 207 L HN 0.576 nan 8.230 nan 0.000 0.423 208 S N 1.103 116.903 115.700 0.165 0.000 2.600 208 S HA 0.447 4.916 4.470 -0.002 0.000 0.300 208 S C -1.132 173.764 174.600 0.494 0.000 1.087 208 S CA -0.643 57.704 58.200 0.245 0.000 0.965 208 S CB 2.334 65.603 63.200 0.115 0.000 1.089 208 S HN 0.574 nan 8.310 nan 0.000 0.496 209 D N 1.322 121.897 120.400 0.291 0.000 2.440 209 D HA 0.371 5.010 4.640 -0.002 0.000 0.252 209 D C 0.257 176.587 176.300 0.049 0.000 1.180 209 D CA -0.275 53.833 54.000 0.181 0.000 0.894 209 D CB 0.103 41.058 40.800 0.259 0.000 1.111 209 D HN 0.529 nan 8.370 nan 0.000 0.544 210 K N 2.123 122.517 120.400 -0.010 0.000 1.699 210 K HA -0.282 4.037 4.320 -0.002 0.000 0.127 210 K C 0.126 176.729 176.600 0.005 0.000 1.157 210 K CA 1.421 57.692 56.287 -0.027 0.000 0.341 210 K CB -0.720 31.735 32.500 -0.076 0.000 0.645 210 K HN 0.512 nan 8.250 nan 0.000 0.848 211 E N 2.168 122.364 120.200 -0.007 0.000 2.405 211 E HA 0.101 4.450 4.350 -0.002 0.000 0.214 211 E C -0.331 176.271 176.600 0.004 0.000 1.101 211 E CA -0.046 56.353 56.400 -0.002 0.000 1.254 211 E CB 0.405 30.098 29.700 -0.011 0.000 1.240 211 E HN 0.118 nan 8.360 nan 0.000 0.439 212 K N 0.801 121.213 120.400 0.020 0.000 2.426 212 K HA 0.251 4.570 4.320 -0.002 0.000 0.254 212 K C -0.832 175.782 176.600 0.023 0.000 0.936 212 K CA -0.442 55.858 56.287 0.021 0.000 0.801 212 K CB 1.585 34.109 32.500 0.039 0.000 1.139 212 K HN -0.156 nan 8.250 nan 0.000 0.424 213 T N 5.340 119.886 114.554 -0.013 0.000 2.851 213 T HA 0.176 4.525 4.350 -0.002 0.000 0.298 213 T C 1.152 175.799 174.700 -0.087 0.000 0.977 213 T CA -0.461 61.611 62.100 -0.047 0.000 1.126 213 T CB 0.509 69.337 68.868 -0.067 0.000 0.916 213 T HN 0.438 nan 8.240 nan 0.000 0.529 214 I N 1.048 121.535 120.570 -0.138 0.000 3.300 214 I HA 0.239 4.408 4.170 -0.002 0.000 0.279 214 I C -0.035 175.736 176.117 -0.577 0.000 1.172 214 I CA 0.581 61.693 61.300 -0.314 0.000 1.431 214 I CB -0.225 37.599 38.000 -0.292 0.000 1.240 214 I HN 0.566 nan 8.210 nan 0.000 0.453 215 Y N 0.759 120.897 120.300 -0.271 0.000 2.553 215 Y HA 0.450 4.998 4.550 -0.002 0.000 0.347 215 Y C 0.522 176.262 175.900 -0.268 0.000 1.019 215 Y CA -1.117 56.824 58.100 -0.266 0.000 1.032 215 Y CB 1.597 39.854 38.460 -0.338 0.000 1.284 215 Y HN -0.118 nan 8.280 nan 0.000 0.466 216 T N -0.518 113.999 114.554 -0.062 0.000 2.945 216 T HA 0.803 5.152 4.350 -0.002 0.000 0.286 216 T C -0.642 173.976 174.700 -0.136 0.000 1.025 216 T CA -0.777 61.253 62.100 -0.116 0.000 1.039 216 T CB 1.401 70.209 68.868 -0.101 0.000 1.068 216 T HN 0.742 nan 8.240 nan 0.000 0.497 217 V N -0.686 119.137 119.914 -0.151 0.000 2.914 217 V HA 0.785 4.904 4.120 -0.002 0.000 0.314 217 V C -1.165 174.869 176.094 -0.101 0.000 1.084 217 V CA -1.027 61.185 62.300 -0.147 0.000 0.963 217 V CB 2.062 33.800 31.823 -0.141 0.000 1.025 217 V HN 1.020 nan 8.190 nan 0.000 0.432 218 N N 1.493 120.138 118.700 -0.091 0.000 2.369 218 N HA 0.806 5.545 4.740 -0.002 0.000 0.287 218 N C -0.913 174.568 175.510 -0.047 0.000 1.067 218 N CA -0.055 52.955 53.050 -0.067 0.000 0.888 218 N CB 2.374 40.825 38.487 -0.060 0.000 1.616 218 N HN 1.304 nan 8.380 nan 0.000 0.482 219 A N 1.369 124.165 122.820 -0.040 0.000 2.609 219 A HA 0.569 4.888 4.320 -0.002 0.000 0.291 219 A C -1.761 175.834 177.584 0.018 0.000 1.096 219 A CA -0.752 51.292 52.037 0.012 0.000 0.684 219 A CB 1.770 20.820 19.000 0.083 0.000 1.282 219 A HN 0.516 nan 8.150 nan 0.000 0.412 220 D N 0.750 121.186 120.400 0.060 0.000 2.252 220 D HA 0.501 5.140 4.640 -0.002 0.000 0.245 220 D C -0.662 175.717 176.300 0.132 0.000 1.009 220 D CA -0.035 54.004 54.000 0.066 0.000 0.870 220 D CB 1.921 42.750 40.800 0.048 0.000 1.251 220 D HN 0.442 nan 8.370 nan 0.000 0.460 221 I N 1.387 122.042 120.570 0.142 0.000 2.365 221 I HA 0.417 4.586 4.170 -0.002 0.000 0.291 221 I C 0.743 176.958 176.117 0.163 0.000 1.004 221 I CA -0.296 61.139 61.300 0.225 0.000 1.311 221 I CB 1.062 39.216 38.000 0.257 0.000 1.401 221 I HN 0.284 nan 8.210 nan 0.000 0.491 222 R N 4.209 124.803 120.500 0.157 0.000 2.574 222 R HA 0.724 5.063 4.340 -0.002 0.000 0.288 222 R C 0.374 176.753 176.300 0.132 0.000 1.004 222 R CA -0.211 55.962 56.100 0.120 0.000 0.895 222 R CB 0.821 31.170 30.300 0.083 0.000 1.191 222 R HN 1.066 nan 8.270 nan 0.000 0.444 223 G N 1.820 110.699 108.800 0.131 0.000 2.611 223 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.301 223 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.301 223 G C 0.507 175.514 174.900 0.179 0.000 1.233 223 G CA 1.285 46.466 45.100 0.135 0.000 0.993 223 G HN 1.964 nan 8.290 nan 0.000 0.553 224 N N 0.812 119.624 118.700 0.186 0.000 2.279 224 N HA 0.289 5.028 4.740 -0.002 0.000 0.226 224 N C 0.557 176.212 175.510 0.241 0.000 1.126 224 N CA 0.104 53.313 53.050 0.266 0.000 0.846 224 N CB 0.401 38.998 38.487 0.182 0.000 1.050 224 N HN 0.560 nan 8.380 nan 0.000 0.502 225 R N 0.398 120.976 120.500 0.129 0.000 2.873 225 R HA 0.532 4.871 4.340 -0.002 0.000 0.264 225 R C -0.696 175.588 176.300 -0.027 0.000 1.026 225 R CA -0.729 55.290 56.100 -0.134 0.000 1.002 225 R CB 0.652 30.826 30.300 -0.209 0.000 1.174 225 R HN 0.250 nan 8.270 nan 0.000 0.488 226 F N -1.621 118.258 119.950 -0.118 0.000 2.563 226 F HA 0.738 5.264 4.527 -0.002 0.000 0.316 226 F C -0.177 175.575 175.800 -0.080 0.000 1.076 226 F CA -1.040 56.907 58.000 -0.088 0.000 0.921 226 F CB 1.899 40.804 39.000 -0.158 0.000 1.209 226 F HN 0.438 nan 8.300 nan 0.000 0.462 227 T N -0.620 113.996 114.554 0.103 0.000 2.893 227 T HA 0.937 5.286 4.350 -0.002 0.000 0.293 227 T C -0.360 174.380 174.700 0.067 0.000 1.027 227 T CA -0.223 61.903 62.100 0.044 0.000 0.988 227 T CB 1.536 70.404 68.868 -0.001 0.000 1.043 227 T HN 1.578 nan 8.240 nan 0.000 0.461 228 G N 0.552 109.379 108.800 0.045 0.000 2.539 228 G HA2 0.716 4.675 3.960 -0.002 0.000 0.138 228 G HA3 0.716 4.675 3.960 -0.002 0.000 0.138 228 G C -1.636 173.250 174.900 -0.025 0.000 1.148 228 G CA -0.164 44.944 45.100 0.014 0.000 1.057 228 G HN 1.411 nan 8.290 nan 0.000 0.511 229 A N -1.201 121.579 122.820 -0.067 0.000 2.539 229 A HA 0.984 5.303 4.320 -0.002 0.000 0.296 229 A C -0.414 177.026 177.584 -0.241 0.000 1.073 229 A CA 0.330 52.285 52.037 -0.136 0.000 0.700 229 A CB 1.490 20.430 19.000 -0.101 0.000 1.296 229 A HN 2.303 nan 8.150 nan 0.000 0.405 230 A N 0.867 123.428 122.820 -0.432 0.000 2.318 230 A HA 0.742 5.061 4.320 -0.002 0.000 0.324 230 A C -0.141 177.268 177.584 -0.292 0.000 1.170 230 A CA -0.377 51.320 52.037 -0.566 0.000 0.810 230 A CB 0.589 18.670 19.000 -1.532 0.000 1.198 230 A HN 0.795 nan 8.150 nan 0.000 0.484 231 T N 2.526 117.003 114.554 -0.128 0.000 2.756 231 T HA 0.532 4.881 4.350 -0.002 0.000 0.290 231 T C 0.459 175.170 174.700 0.018 0.000 0.985 231 T CA 0.133 62.204 62.100 -0.048 0.000 0.955 231 T CB 1.084 69.912 68.868 -0.066 0.000 0.930 231 T HN 1.044 nan 8.240 nan 0.000 0.451 232 A N 2.913 125.747 122.820 0.023 0.000 2.524 232 A HA 0.310 4.629 4.320 -0.002 0.000 0.250 232 A C 1.432 178.921 177.584 -0.158 0.000 1.078 232 A CA -0.341 51.614 52.037 -0.136 0.000 0.761 232 A CB 0.027 18.980 19.000 -0.079 0.000 1.012 232 A HN 0.831 nan 8.150 nan 0.000 0.500 233 S N 0.810 116.371 115.700 -0.233 0.000 2.436 233 S HA -0.028 4.441 4.470 -0.002 0.000 0.228 233 S C 0.502 175.037 174.600 -0.108 0.000 1.014 233 S CA 1.000 59.112 58.200 -0.147 0.000 0.950 233 S CB 0.012 63.124 63.200 -0.147 0.000 0.784 233 S HN 0.843 nan 8.310 nan 0.000 0.504 234 D N 0.807 121.139 120.400 -0.114 0.000 2.462 234 D HA 0.262 4.901 4.640 -0.002 0.000 0.245 234 D C 0.277 176.530 176.300 -0.078 0.000 1.122 234 D CA -0.377 53.578 54.000 -0.074 0.000 0.864 234 D CB 0.740 41.513 40.800 -0.046 0.000 1.098 234 D HN -0.245 nan 8.370 nan 0.000 0.541 235 K N 2.050 122.409 120.400 -0.068 0.000 2.459 235 K HA 0.091 4.410 4.320 -0.002 0.000 0.193 235 K C -0.073 176.481 176.600 -0.078 0.000 1.030 235 K CA 0.095 56.343 56.287 -0.065 0.000 1.026 235 K CB 0.081 32.550 32.500 -0.051 0.000 0.809 235 K HN 0.377 nan 8.250 nan 0.000 0.504 236 N N 1.667 120.317 118.700 -0.084 0.000 2.414 236 N HA 0.029 4.768 4.740 -0.002 0.000 0.256 236 N C 0.843 176.252 175.510 -0.168 0.000 1.029 236 N CA 0.072 53.061 53.050 -0.102 0.000 0.948 236 N CB 1.700 40.142 38.487 -0.076 0.000 1.102 236 N HN -0.020 nan 8.380 nan 0.000 0.496 237 K N 2.097 122.365 120.400 -0.220 0.000 2.097 237 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 237 K C 0.975 177.315 176.600 -0.433 0.000 1.049 237 K CA 1.061 57.100 56.287 -0.414 0.000 0.933 237 K CB -0.181 32.098 32.500 -0.369 0.000 0.717 237 K HN 0.819 nan 8.250 nan 0.000 0.442 238 G N 0.808 109.479 108.800 -0.215 0.000 2.645 238 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.246 238 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.246 238 G C -0.702 174.170 174.900 -0.047 0.000 1.322 238 G CA 0.293 45.324 45.100 -0.115 0.000 0.898 238 G HN 0.388 nan 8.290 nan 0.000 0.573 239 K N -0.925 119.499 120.400 0.040 0.000 2.575 239 K HA 0.554 4.873 4.320 -0.002 0.000 0.279 239 K C 0.854 177.518 176.600 0.107 0.000 0.969 239 K CA 0.500 56.859 56.287 0.120 0.000 0.868 239 K CB 1.128 33.666 32.500 0.064 0.000 1.457 239 K HN 2.683 nan 8.250 nan 0.000 0.426 240 G N 2.212 111.064 108.800 0.086 0.000 2.583 240 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.292 240 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.292 240 G C 0.622 175.573 174.900 0.086 0.000 1.203 240 G CA 0.639 45.771 45.100 0.053 0.000 0.987 240 G HN 0.763 nan 8.290 nan 0.000 0.554 241 E N 0.807 121.060 120.200 0.087 0.000 2.265 241 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 241 E C 2.605 179.289 176.600 0.140 0.000 0.996 241 E CA 1.405 57.873 56.400 0.114 0.000 0.832 241 E CB -0.151 29.607 29.700 0.097 0.000 0.756 241 E HN 0.604 nan 8.360 nan 0.000 0.491 242 S N -0.436 115.333 115.700 0.115 0.000 2.597 242 S HA -0.021 4.448 4.470 -0.002 0.000 0.224 242 S C 0.294 174.950 174.600 0.093 0.000 0.955 242 S CA -0.660 57.602 58.200 0.103 0.000 0.933 242 S CB -0.359 62.877 63.200 0.060 0.000 0.788 242 S HN 0.216 nan 8.310 nan 0.000 0.488 243 Y N 3.482 123.763 120.300 -0.032 0.000 2.811 243 Y HA 0.225 4.774 4.550 -0.002 0.000 0.334 243 Y C 0.202 176.007 175.900 -0.159 0.000 1.247 243 Y CA 0.240 58.248 58.100 -0.153 0.000 1.526 243 Y CB 0.289 38.584 38.460 -0.275 0.000 1.284 243 Y HN 0.358 nan 8.280 nan 0.000 0.586 244 N N 5.488 123.798 118.700 -0.650 0.000 2.476 244 N HA 0.127 4.866 4.740 -0.002 0.000 0.257 244 N C -0.545 174.565 175.510 -0.667 0.000 0.970 244 N CA -0.440 52.379 53.050 -0.386 0.000 0.938 244 N CB 0.039 38.389 38.487 -0.229 0.000 1.144 244 N HN 0.593 nan 8.380 nan 0.000 0.500 245 F N 1.845 121.483 119.950 -0.521 0.000 2.699 245 F HA 0.154 4.680 4.527 -0.001 0.000 0.298 245 F C 0.273 175.621 175.800 -0.753 0.000 1.154 245 F CA 0.587 58.173 58.000 -0.690 0.000 1.457 245 F CB 0.025 38.438 39.000 -0.978 0.000 1.106 245 F HN 0.443 nan 8.300 nan 0.000 0.585 246 F N -1.255 118.731 119.950 0.060 0.000 2.831 246 F HA 0.214 4.740 4.527 -0.002 0.000 0.355 246 F C 1.386 177.123 175.800 -0.105 0.000 1.341 246 F CA -0.548 57.464 58.000 0.020 0.000 1.201 246 F CB -0.548 38.359 39.000 -0.156 0.000 1.058 246 F HN -0.144 nan 8.300 nan 0.000 0.514 247 S N -0.635 115.072 115.700 0.011 0.000 2.503 247 S HA 0.472 4.941 4.470 -0.002 0.000 0.215 247 S C 0.928 175.537 174.600 0.015 0.000 1.003 247 S CA 0.099 58.272 58.200 -0.045 0.000 0.910 247 S CB 0.142 63.260 63.200 -0.137 0.000 0.790 247 S HN 0.194 nan 8.310 nan 0.000 0.514 248 A N 1.898 124.778 122.820 0.099 0.000 2.309 248 A HA 0.583 4.902 4.320 -0.002 0.000 0.298 248 A C -0.347 177.333 177.584 0.159 0.000 1.165 248 A CA -0.667 51.436 52.037 0.111 0.000 0.821 248 A CB 0.324 19.400 19.000 0.127 0.000 1.102 248 A HN 0.295 nan 8.150 nan 0.000 0.500 249 D N 0.591 121.037 120.400 0.076 0.000 2.377 249 D HA 0.415 5.054 4.640 -0.002 0.000 0.245 249 D C -0.077 176.223 176.300 -0.000 0.000 1.196 249 D CA 0.443 54.459 54.000 0.028 0.000 0.962 249 D CB 1.282 42.073 40.800 -0.016 0.000 1.127 249 D HN 0.392 nan 8.370 nan 0.000 0.471 250 S N -0.231 115.391 115.700 -0.130 0.000 2.557 250 S HA 0.173 4.642 4.470 -0.002 0.000 0.291 250 S C -0.219 174.308 174.600 -0.121 0.000 1.116 250 S CA -0.645 57.486 58.200 -0.115 0.000 0.992 250 S CB 1.058 64.118 63.200 -0.233 0.000 1.028 250 S HN 0.159 nan 8.310 nan 0.000 0.484 251 Q N 2.070 121.843 119.800 -0.045 0.000 2.204 251 Q HA 0.213 4.552 4.340 -0.002 0.000 0.209 251 Q C 0.514 176.505 176.000 -0.017 0.000 0.861 251 Q CA 0.065 55.846 55.803 -0.037 0.000 0.971 251 Q CB 0.593 29.320 28.738 -0.018 0.000 1.095 251 Q HN 0.682 nan 8.270 nan 0.000 0.486 252 S N -0.935 114.767 115.700 0.004 0.000 2.592 252 S HA 0.334 4.803 4.470 -0.002 0.000 0.243 252 S C 0.009 174.647 174.600 0.063 0.000 1.160 252 S CA -0.583 57.634 58.200 0.028 0.000 1.145 252 S CB -0.210 63.014 63.200 0.040 0.000 0.909 252 S HN 0.259 nan 8.310 nan 0.000 0.487 253 L N 2.170 123.427 121.223 0.057 0.000 2.319 253 L HA 0.573 4.912 4.340 -0.002 0.000 0.280 253 L C -0.185 176.727 176.870 0.070 0.000 1.099 253 L CA 0.426 55.349 54.840 0.138 0.000 0.828 253 L CB 0.648 42.774 42.059 0.111 0.000 1.150 253 L HN 0.370 nan 8.230 nan 0.000 0.442 254 E N 3.653 123.857 120.200 0.007 0.000 2.335 254 E HA 0.626 4.975 4.350 -0.002 0.000 0.280 254 E C -1.267 175.093 176.600 -0.399 0.000 0.918 254 E CA -0.309 55.982 56.400 -0.182 0.000 0.765 254 E CB 2.136 31.743 29.700 -0.154 0.000 1.218 254 E HN 0.775 nan 8.360 nan 0.000 0.425 255 G N 0.993 109.194 108.800 -0.999 0.000 2.706 255 G HA2 0.737 4.696 3.960 -0.002 0.000 0.307 255 G HA3 0.737 4.696 3.960 -0.002 0.000 0.307 255 G C -0.911 173.069 174.900 -1.532 0.000 1.307 255 G CA -0.119 44.244 45.100 -1.228 0.000 0.790 255 G HN 0.542 nan 8.290 nan 0.000 0.503 256 G N -1.520 106.731 108.800 -0.914 0.000 2.672 256 G HA2 0.615 4.574 3.960 -0.002 0.000 0.292 256 G HA3 0.615 4.574 3.960 -0.002 0.000 0.292 256 G C -1.697 172.983 174.900 -0.366 0.000 1.375 256 G CA -0.709 44.004 45.100 -0.646 0.000 0.890 256 G HN 0.387 nan 8.290 nan 0.000 0.476 257 F N 0.265 120.192 119.950 -0.039 0.000 2.394 257 F HA 0.636 5.162 4.527 -0.002 0.000 0.340 257 F C -0.138 175.583 175.800 -0.131 0.000 1.105 257 F CA -0.180 57.872 58.000 0.087 0.000 1.124 257 F CB 1.340 40.449 39.000 0.182 0.000 1.145 257 F HN 0.286 nan 8.300 nan 0.000 0.505 258 Y N 0.076 120.570 120.300 0.323 0.000 2.605 258 Y HA 0.708 5.257 4.550 -0.002 0.000 0.343 258 Y C 0.434 176.306 175.900 -0.046 0.000 1.036 258 Y CA -1.346 56.851 58.100 0.162 0.000 1.065 258 Y CB 2.180 40.769 38.460 0.215 0.000 1.288 258 Y HN 0.842 nan 8.280 nan 0.000 0.481 259 G N 1.378 109.966 108.800 -0.353 0.000 2.777 259 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.686 259 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.686 259 G C -2.626 172.008 174.900 -0.444 0.000 1.177 259 G CA -1.060 43.337 45.100 -1.173 0.000 0.775 259 G HN 0.414 nan 8.290 nan 0.000 0.613 260 P HA -0.023 nan 4.420 nan 0.000 0.219 260 P C 1.133 178.378 177.300 -0.092 0.000 1.146 260 P CA 1.515 64.524 63.100 -0.151 0.000 0.808 260 P CB 0.061 31.710 31.700 -0.086 0.000 0.779 261 K N -1.468 118.884 120.400 -0.080 0.000 2.726 261 K HA 0.511 4.830 4.320 -0.002 0.000 0.209 261 K C 0.256 176.846 176.600 -0.017 0.000 1.082 261 K CA 0.018 56.273 56.287 -0.054 0.000 1.081 261 K CB 0.241 32.723 32.500 -0.031 0.000 0.830 261 K HN -0.130 nan 8.250 nan 0.000 0.470 262 A N 1.190 124.035 122.820 0.043 0.000 2.822 262 A HA -0.272 4.047 4.320 -0.002 0.000 0.287 262 A C 0.962 178.818 177.584 0.453 0.000 1.479 262 A CA 1.194 53.369 52.037 0.229 0.000 0.779 262 A CB -1.908 17.076 19.000 -0.026 0.000 1.022 262 A HN 0.551 nan 8.150 nan 0.000 0.532 263 E N -0.010 120.369 120.200 0.299 0.000 2.160 263 E HA -0.045 4.304 4.350 -0.002 0.000 0.195 263 E C 0.913 177.752 176.600 0.398 0.000 0.991 263 E CA 1.767 58.298 56.400 0.218 0.000 0.810 263 E CB 0.050 29.865 29.700 0.192 0.000 0.742 263 E HN 0.913 nan 8.360 nan 0.000 0.466 264 E N -1.097 119.470 120.200 0.612 0.000 2.446 264 E HA 0.539 4.888 4.350 -0.002 0.000 0.276 264 E C -0.757 176.224 176.600 0.634 0.000 0.969 264 E CA -0.750 56.036 56.400 0.643 0.000 0.800 264 E CB 2.060 32.053 29.700 0.488 0.000 1.341 264 E HN -0.018 nan 8.360 nan 0.000 0.460 265 M N -0.537 119.321 119.600 0.429 0.000 2.520 265 M HA 0.908 5.387 4.480 -0.002 0.000 0.283 265 M C -1.717 174.693 176.300 0.183 0.000 1.237 265 M CA -0.873 54.555 55.300 0.213 0.000 0.885 265 M CB 2.483 34.887 32.600 -0.326 0.000 1.727 265 M HN 0.522 nan 8.290 nan 0.000 0.468 266 A N 0.684 123.586 122.820 0.136 0.000 2.606 266 A HA 1.054 5.373 4.320 -0.002 0.000 0.293 266 A C -0.649 176.480 177.584 -0.759 0.000 1.082 266 A CA -0.052 51.862 52.037 -0.205 0.000 0.685 266 A CB 1.706 20.643 19.000 -0.105 0.000 1.284 266 A HN 1.674 nan 8.150 nan 0.000 0.408 267 G N -0.032 107.732 108.800 -1.727 0.000 2.427 267 G HA2 0.679 4.638 3.960 -0.002 0.000 0.306 267 G HA3 0.679 4.638 3.960 -0.002 0.000 0.306 267 G C -1.390 172.329 174.900 -1.967 0.000 1.280 267 G CA 0.040 43.930 45.100 -2.016 0.000 0.837 267 G HN 1.429 nan 8.290 nan 0.000 0.482 268 K N -1.643 118.174 120.400 -0.973 0.000 2.555 268 K HA 0.812 5.131 4.320 -0.002 0.000 0.279 268 K C -1.605 174.906 176.600 -0.148 0.000 0.986 268 K CA -1.022 54.917 56.287 -0.580 0.000 0.880 268 K CB 2.332 34.547 32.500 -0.475 0.000 1.474 268 K HN 1.273 nan 8.250 nan 0.000 0.433 269 F N -1.617 118.184 119.950 -0.248 0.000 2.662 269 F HA 0.719 5.245 4.527 -0.001 0.000 0.312 269 F C -1.799 173.891 175.800 -0.185 0.000 1.113 269 F CA -1.185 56.714 58.000 -0.168 0.000 0.951 269 F CB 1.414 40.362 39.000 -0.088 0.000 1.344 269 F HN 0.157 nan 8.300 nan 0.000 0.462 270 V N 1.945 122.018 119.914 0.265 0.000 2.540 270 V HA 0.773 4.892 4.120 -0.002 0.000 0.302 270 V C 0.351 176.640 176.094 0.326 0.000 1.035 270 V CA -0.868 61.583 62.300 0.251 0.000 0.873 270 V CB 0.992 32.940 31.823 0.208 0.000 0.992 270 V HN 1.228 nan 8.190 nan 0.000 0.428 271 A N 3.335 126.354 122.820 0.332 0.000 2.531 271 A HA 0.151 4.470 4.320 -0.002 0.000 0.236 271 A C 1.251 178.931 177.584 0.161 0.000 1.062 271 A CA -0.028 52.167 52.037 0.262 0.000 0.760 271 A CB -0.106 19.051 19.000 0.263 0.000 0.995 271 A HN 0.889 nan 8.150 nan 0.000 0.501 272 N N 1.129 119.895 118.700 0.110 0.000 2.289 272 N HA -0.138 4.601 4.740 -0.002 0.000 0.184 272 N C 0.715 176.265 175.510 0.068 0.000 1.016 272 N CA 1.568 54.661 53.050 0.072 0.000 0.872 272 N CB -0.070 38.443 38.487 0.043 0.000 0.973 272 N HN 0.848 nan 8.380 nan 0.000 0.433 273 D N 0.188 120.634 120.400 0.077 0.000 2.358 273 D HA 0.032 4.671 4.640 -0.002 0.000 0.224 273 D C -0.169 176.178 176.300 0.079 0.000 1.123 273 D CA -0.119 53.920 54.000 0.065 0.000 0.833 273 D CB -0.224 40.609 40.800 0.056 0.000 0.946 273 D HN 0.039 nan 8.370 nan 0.000 0.505 274 K N -0.486 119.975 120.400 0.101 0.000 3.088 274 K HA -0.196 4.123 4.320 -0.002 0.000 0.273 274 K C 0.816 177.487 176.600 0.120 0.000 1.111 274 K CA 0.964 57.317 56.287 0.110 0.000 0.803 274 K CB -2.315 30.231 32.500 0.077 0.000 1.226 274 K HN 0.395 nan 8.250 nan 0.000 0.485 275 S N -0.420 115.364 115.700 0.140 0.000 2.575 275 S HA 0.284 4.753 4.470 -0.002 0.000 0.215 275 S C 0.323 175.042 174.600 0.198 0.000 0.966 275 S CA -0.276 58.014 58.200 0.150 0.000 0.911 275 S CB 0.340 63.623 63.200 0.138 0.000 0.780 275 S HN 0.309 nan 8.310 nan 0.000 0.514 276 L N 0.239 121.601 121.223 0.232 0.000 2.545 276 L HA 0.636 4.975 4.340 -0.002 0.000 0.258 276 L C -2.076 174.969 176.870 0.292 0.000 0.942 276 L CA -0.767 54.241 54.840 0.280 0.000 0.855 276 L CB 2.268 44.524 42.059 0.329 0.000 1.374 276 L HN 0.258 nan 8.230 nan 0.000 0.411 277 F N 4.300 124.306 119.950 0.095 0.000 2.499 277 F HA 0.856 5.382 4.527 -0.002 0.000 0.333 277 F C -0.492 175.286 175.800 -0.037 0.000 1.138 277 F CA -0.299 57.701 58.000 0.000 0.000 0.945 277 F CB 1.431 40.456 39.000 0.042 0.000 1.181 277 F HN 0.541 nan 8.300 nan 0.000 0.435 278 A N 5.483 127.914 122.820 -0.647 0.000 2.355 278 A HA 0.858 5.177 4.320 -0.002 0.000 0.324 278 A C -1.269 175.981 177.584 -0.558 0.000 1.117 278 A CA -0.384 51.350 52.037 -0.505 0.000 0.785 278 A CB 1.438 19.797 19.000 -1.068 0.000 1.254 278 A HN 1.192 nan 8.150 nan 0.000 0.453 279 V N -0.904 118.928 119.914 -0.137 0.000 3.102 279 V HA 1.008 5.127 4.120 -0.002 0.000 0.312 279 V C -0.821 175.334 176.094 0.102 0.000 1.135 279 V CA -1.055 61.126 62.300 -0.199 0.000 1.022 279 V CB 1.260 33.036 31.823 -0.077 0.000 1.056 279 V HN 1.411 nan 8.190 nan 0.000 0.436 280 F N -0.092 119.870 119.950 0.020 0.000 2.693 280 F HA 0.954 5.480 4.527 -0.002 0.000 0.309 280 F C -0.514 175.329 175.800 0.071 0.000 1.129 280 F CA -0.348 57.749 58.000 0.161 0.000 0.948 280 F CB 1.314 40.512 39.000 0.330 0.000 1.315 280 F HN 0.920 nan 8.300 nan 0.000 0.447 281 S N 0.923 116.843 115.700 0.366 0.000 2.550 281 S HA 1.013 5.482 4.470 -0.002 0.000 0.270 281 S C -1.170 173.652 174.600 0.370 0.000 1.145 281 S CA -0.247 58.112 58.200 0.266 0.000 0.852 281 S CB 1.612 64.895 63.200 0.139 0.000 1.119 281 S HN 2.164 nan 8.310 nan 0.000 0.465 282 A N 1.073 124.113 122.820 0.367 0.000 2.601 282 A HA 0.865 5.184 4.320 -0.002 0.000 0.291 282 A C -1.570 176.305 177.584 0.484 0.000 1.075 282 A CA -0.868 51.432 52.037 0.438 0.000 0.671 282 A CB 1.614 20.980 19.000 0.610 0.000 1.277 282 A HN 1.077 nan 8.150 nan 0.000 0.417 283 K N 0.623 121.284 120.400 0.434 0.000 2.464 283 K HA 0.583 4.902 4.320 -0.002 0.000 0.253 283 K C -0.945 175.729 176.600 0.123 0.000 0.933 283 K CA -0.567 55.913 56.287 0.321 0.000 0.801 283 K CB 1.289 33.889 32.500 0.167 0.000 1.271 283 K HN 1.134 nan 8.250 nan 0.000 0.430 284 H N 1.037 119.983 119.070 -0.207 0.000 2.508 284 H HA 0.270 4.825 4.556 -0.002 0.000 0.358 284 H C 0.105 175.347 175.328 -0.142 0.000 1.212 284 H CA -0.429 55.354 56.048 -0.442 0.000 1.356 284 H CB 0.765 29.946 29.762 -0.968 0.000 1.525 284 H HN 0.656 nan 8.280 nan 0.000 0.578 285 N N 0.820 119.598 118.700 0.131 0.000 2.321 285 N HA 0.169 4.908 4.740 -0.002 0.000 0.242 285 N C 0.232 175.843 175.510 0.168 0.000 1.141 285 N CA -0.016 53.096 53.050 0.104 0.000 0.864 285 N CB 0.001 38.527 38.487 0.065 0.000 1.100 285 N HN 0.770 nan 8.380 nan 0.000 0.510 286 G N -0.396 108.646 108.800 0.402 0.000 2.503 286 G HA2 0.441 4.400 3.960 -0.002 0.000 0.257 286 G HA3 0.441 4.400 3.960 -0.002 0.000 0.257 286 G C -0.783 174.215 174.900 0.163 0.000 1.214 286 G CA -0.305 44.909 45.100 0.190 0.000 0.839 286 G HN 0.198 nan 8.290 nan 0.000 0.559 287 S N 0.045 115.792 115.700 0.079 0.000 2.502 287 S HA 0.374 4.843 4.470 -0.002 0.000 0.304 287 S C -0.066 174.558 174.600 0.040 0.000 1.097 287 S CA -0.765 57.471 58.200 0.060 0.000 1.045 287 S CB 1.436 64.660 63.200 0.040 0.000 1.019 287 S HN 0.694 nan 8.310 nan 0.000 0.481 288 N N 0.298 119.022 118.700 0.040 0.000 2.714 288 N HA -0.135 4.604 4.740 -0.002 0.000 0.253 288 N C -0.714 174.799 175.510 0.005 0.000 1.024 288 N CA 0.277 53.340 53.050 0.022 0.000 0.726 288 N CB -1.193 37.303 38.487 0.015 0.000 0.908 288 N HN 0.381 nan 8.380 nan 0.000 0.542 289 V N 0.494 120.409 119.914 0.002 0.000 2.508 289 V HA 0.075 4.194 4.120 -0.002 0.000 0.281 289 V C 0.620 176.681 176.094 -0.055 0.000 1.041 289 V CA -0.358 61.916 62.300 -0.043 0.000 1.016 289 V CB 0.896 32.670 31.823 -0.082 0.000 0.984 289 V HN 0.250 nan 8.190 nan 0.000 0.478 290 D N 3.386 123.750 120.400 -0.061 0.000 2.390 290 D HA 0.370 5.009 4.640 -0.002 0.000 0.249 290 D C 0.445 176.689 176.300 -0.092 0.000 1.144 290 D CA 0.245 54.211 54.000 -0.057 0.000 0.880 290 D CB 1.370 42.143 40.800 -0.044 0.000 1.182 290 D HN 0.767 nan 8.370 nan 0.000 0.451 291 T N -2.139 112.365 114.554 -0.083 0.000 2.916 291 T HA 0.695 5.044 4.350 -0.002 0.000 0.292 291 T C -0.165 174.488 174.700 -0.078 0.000 1.055 291 T CA -0.927 61.105 62.100 -0.113 0.000 1.009 291 T CB 1.485 70.282 68.868 -0.117 0.000 1.118 291 T HN 0.165 nan 8.240 nan 0.000 0.497 292 V N -0.819 119.046 119.914 -0.082 0.000 2.769 292 V HA 0.793 4.912 4.120 -0.002 0.000 0.312 292 V C 0.001 176.072 176.094 -0.038 0.000 1.061 292 V CA -1.505 60.768 62.300 -0.045 0.000 0.931 292 V CB 1.468 33.275 31.823 -0.028 0.000 1.010 292 V HN 1.094 nan 8.190 nan 0.000 0.433 293 R N 1.719 122.210 120.500 -0.016 0.000 2.543 293 R HA 0.509 4.848 4.340 -0.002 0.000 0.277 293 R C 0.758 177.070 176.300 0.021 0.000 1.074 293 R CA 0.570 56.669 56.100 -0.003 0.000 1.076 293 R CB 0.767 31.069 30.300 0.003 0.000 0.993 293 R HN 0.913 nan 8.270 nan 0.000 0.459 294 I N 0.432 121.019 120.570 0.028 0.000 4.244 294 I HA 0.358 4.527 4.170 -0.002 0.000 0.318 294 I C -0.019 176.145 176.117 0.077 0.000 1.282 294 I CA -0.108 61.226 61.300 0.057 0.000 1.276 294 I CB 0.482 38.516 38.000 0.056 0.000 1.183 294 I HN 0.279 nan 8.210 nan 0.000 0.431 295 I N 1.576 122.178 120.570 0.053 0.000 2.722 295 I HA 0.417 4.586 4.170 -0.002 0.000 0.295 295 I C -1.573 174.560 176.117 0.025 0.000 1.161 295 I CA -0.607 60.715 61.300 0.037 0.000 1.032 295 I CB 2.481 40.481 38.000 0.000 0.000 1.244 295 I HN -0.032 nan 8.210 nan 0.000 0.421 296 D N 5.013 125.422 120.400 0.015 0.000 2.362 296 D HA 0.725 5.364 4.640 -0.002 0.000 0.247 296 D C -0.783 175.481 176.300 -0.059 0.000 1.050 296 D CA -0.262 53.730 54.000 -0.013 0.000 0.839 296 D CB 2.435 43.249 40.800 0.023 0.000 1.283 296 D HN 0.624 nan 8.370 nan 0.000 0.477 297 A N 1.317 124.104 122.820 -0.056 0.000 2.579 297 A HA 0.529 4.848 4.320 -0.002 0.000 0.288 297 A C -0.666 176.888 177.584 -0.049 0.000 1.079 297 A CA -0.645 51.356 52.037 -0.060 0.000 0.889 297 A CB 0.551 19.489 19.000 -0.103 0.000 1.439 297 A HN 0.444 nan 8.150 nan 0.000 0.399 298 S N 1.101 116.788 115.700 -0.021 0.000 2.638 298 S HA 0.870 5.339 4.470 -0.002 0.000 0.274 298 S C -0.827 173.776 174.600 0.006 0.000 1.157 298 S CA -0.834 57.351 58.200 -0.024 0.000 0.826 298 S CB 2.011 65.190 63.200 -0.035 0.000 1.139 298 S HN 0.958 nan 8.310 nan 0.000 0.474 299 K N 0.836 121.223 120.400 -0.022 0.000 2.482 299 K HA 0.616 4.935 4.320 -0.002 0.000 0.251 299 K C -1.789 174.764 176.600 -0.078 0.000 0.936 299 K CA -0.746 55.536 56.287 -0.008 0.000 0.791 299 K CB 1.262 33.757 32.500 -0.009 0.000 1.213 299 K HN 0.764 nan 8.250 nan 0.000 0.428 300 I N 3.423 123.935 120.570 -0.096 0.000 2.321 300 I HA 0.112 4.281 4.170 -0.002 0.000 0.291 300 I C -0.125 175.899 176.117 -0.154 0.000 0.998 300 I CA -0.670 60.525 61.300 -0.175 0.000 1.227 300 I CB 1.343 39.230 38.000 -0.189 0.000 1.368 300 I HN 0.620 nan 8.210 nan 0.000 0.466 301 D N 7.134 127.432 120.400 -0.171 0.000 2.317 301 D HA 0.118 4.757 4.640 -0.002 0.000 0.252 301 D C 0.687 176.790 176.300 -0.329 0.000 1.174 301 D CA -0.094 53.802 54.000 -0.173 0.000 0.866 301 D CB 1.367 42.095 40.800 -0.121 0.000 1.127 301 D HN 0.508 nan 8.370 nan 0.000 0.467 302 L N 3.297 124.301 121.223 -0.364 0.000 2.599 302 L HA -0.042 4.297 4.340 -0.002 0.000 0.230 302 L C 2.380 178.818 176.870 -0.719 0.000 1.141 302 L CA 0.580 55.013 54.840 -0.679 0.000 0.877 302 L CB -0.158 41.662 42.059 -0.398 0.000 1.009 302 L HN 0.504 nan 8.230 nan 0.000 0.447 303 T N -4.757 109.581 114.554 -0.360 0.000 2.976 303 T HA 0.023 4.372 4.350 -0.002 0.000 0.257 303 T C 1.556 176.224 174.700 -0.054 0.000 1.051 303 T CA 0.433 62.437 62.100 -0.160 0.000 1.141 303 T CB 0.006 68.837 68.868 -0.062 0.000 0.881 303 T HN 0.167 nan 8.240 nan 0.000 0.461 304 N N 0.378 119.025 118.700 -0.087 0.000 2.282 304 N HA 0.209 4.948 4.740 -0.002 0.000 0.185 304 N C -0.299 175.336 175.510 0.209 0.000 1.099 304 N CA -0.060 53.035 53.050 0.074 0.000 0.878 304 N CB -0.018 38.483 38.487 0.024 0.000 0.993 304 N HN 0.430 nan 8.380 nan 0.000 0.481 305 F N 1.167 121.130 119.950 0.021 0.000 3.027 305 F HA -0.254 4.271 4.527 -0.002 0.000 0.276 305 F C 0.321 176.136 175.800 0.024 0.000 0.967 305 F CA 0.103 58.125 58.000 0.037 0.000 0.929 305 F CB -2.322 36.733 39.000 0.093 0.000 0.873 305 F HN -0.093 nan 8.300 nan 0.000 0.787 306 S N -0.620 115.082 115.700 0.005 0.000 2.607 306 S HA 0.862 5.331 4.470 -0.002 0.000 0.303 306 S C -0.505 173.969 174.600 -0.209 0.000 1.086 306 S CA -1.006 57.168 58.200 -0.044 0.000 0.995 306 S CB 3.099 66.301 63.200 0.005 0.000 1.084 306 S HN 0.323 nan 8.310 nan 0.000 0.507 307 I N 2.073 122.507 120.570 -0.226 0.000 2.493 307 I HA 0.656 4.825 4.170 -0.002 0.000 0.298 307 I C -0.445 175.617 176.117 -0.091 0.000 0.998 307 I CA -0.060 61.101 61.300 -0.232 0.000 1.137 307 I CB 1.892 39.721 38.000 -0.285 0.000 1.310 307 I HN 1.034 nan 8.210 nan 0.000 0.445 308 S N 5.197 120.851 115.700 -0.076 0.000 2.595 308 S HA 0.550 5.019 4.470 -0.002 0.000 0.281 308 S C -1.067 173.507 174.600 -0.044 0.000 1.117 308 S CA -0.987 57.186 58.200 -0.045 0.000 0.873 308 S CB 1.835 65.010 63.200 -0.042 0.000 1.108 308 S HN 0.519 nan 8.310 nan 0.000 0.477 309 E N 1.157 121.335 120.200 -0.036 0.000 2.354 309 E HA 0.371 4.720 4.350 -0.002 0.000 0.269 309 E C -0.615 175.946 176.600 -0.064 0.000 1.036 309 E CA -0.181 56.193 56.400 -0.045 0.000 0.876 309 E CB 0.908 30.588 29.700 -0.035 0.000 1.009 309 E HN 0.582 nan 8.360 nan 0.000 0.416 310 L N 2.723 123.896 121.223 -0.084 0.000 2.322 310 L HA 0.256 4.595 4.340 -0.002 0.000 0.279 310 L C 0.447 177.220 176.870 -0.163 0.000 1.036 310 L CA -0.924 53.844 54.840 -0.121 0.000 0.807 310 L CB 0.896 42.876 42.059 -0.133 0.000 1.226 310 L HN 0.224 nan 8.230 nan 0.000 0.433 311 N N 3.211 121.790 118.700 -0.201 0.000 2.468 311 N HA 0.099 4.838 4.740 -0.002 0.000 0.265 311 N C -0.795 174.431 175.510 -0.473 0.000 1.199 311 N CA 0.270 53.128 53.050 -0.320 0.000 0.928 311 N CB 0.452 38.755 38.487 -0.306 0.000 1.059 311 N HN 0.559 nan 8.380 nan 0.000 0.467 312 N N 1.823 120.182 118.700 -0.568 0.000 2.308 312 N HA 0.234 4.973 4.740 -0.002 0.000 0.283 312 N C -0.851 174.320 175.510 -0.565 0.000 1.105 312 N CA -0.332 52.396 53.050 -0.538 0.000 0.840 312 N CB 0.841 39.173 38.487 -0.258 0.000 1.633 312 N HN 0.138 nan 8.380 nan 0.000 0.476 313 F N 0.842 120.759 119.950 -0.055 0.000 2.653 313 F HA 0.382 4.908 4.527 -0.002 0.000 0.304 313 F C 1.725 177.509 175.800 -0.026 0.000 1.092 313 F CA 0.297 58.266 58.000 -0.053 0.000 1.279 313 F CB 0.614 39.577 39.000 -0.062 0.000 1.044 313 F HN 0.790 nan 8.300 nan 0.000 0.564 314 G N -0.191 108.664 108.800 0.091 0.000 2.205 314 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.180 314 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.180 314 G C -0.549 174.390 174.900 0.065 0.000 1.004 314 G CA -0.299 44.849 45.100 0.080 0.000 0.670 314 G HN 0.238 nan 8.290 nan 0.000 0.496 315 D N 0.721 121.148 120.400 0.046 0.000 2.441 315 D HA 0.690 5.329 4.640 -0.002 0.000 0.231 315 D C 1.292 177.573 176.300 -0.032 0.000 1.073 315 D CA 0.268 54.278 54.000 0.016 0.000 0.850 315 D CB 1.029 41.843 40.800 0.023 0.000 1.062 315 D HN 0.298 nan 8.370 nan 0.000 0.524 316 A N 2.538 125.331 122.820 -0.045 0.000 2.121 316 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 316 A C 1.737 179.272 177.584 -0.081 0.000 1.154 316 A CA 0.755 52.745 52.037 -0.078 0.000 0.679 316 A CB 0.103 19.040 19.000 -0.105 0.000 0.795 316 A HN 0.441 nan 8.150 nan 0.000 0.458 317 S N -0.667 114.983 115.700 -0.082 0.000 2.631 317 S HA 0.248 4.717 4.470 -0.002 0.000 0.217 317 S C 0.090 174.617 174.600 -0.122 0.000 0.958 317 S CA -0.033 58.107 58.200 -0.100 0.000 0.920 317 S CB 0.031 63.174 63.200 -0.095 0.000 0.776 317 S HN 0.192 nan 8.310 nan 0.000 0.517 318 V N 2.656 122.501 119.914 -0.115 0.000 2.378 318 V HA 0.476 4.595 4.120 -0.002 0.000 0.288 318 V C -0.690 175.293 176.094 -0.184 0.000 1.016 318 V CA -0.803 61.420 62.300 -0.130 0.000 0.840 318 V CB 1.535 33.324 31.823 -0.057 0.000 0.994 318 V HN 0.243 nan 8.190 nan 0.000 0.431 319 L N 7.275 128.344 121.223 -0.256 0.000 2.298 319 L HA 0.641 4.980 4.340 -0.002 0.000 0.284 319 L C -0.512 176.189 176.870 -0.283 0.000 1.013 319 L CA 0.126 54.764 54.840 -0.338 0.000 0.824 319 L CB 1.186 42.917 42.059 -0.546 0.000 1.221 319 L HN 0.539 nan 8.230 nan 0.000 0.418 320 I N 6.576 126.997 120.570 -0.247 0.000 2.297 320 I HA 0.338 4.507 4.170 -0.002 0.000 0.291 320 I C -0.637 175.363 176.117 -0.196 0.000 1.033 320 I CA -0.435 60.748 61.300 -0.195 0.000 1.253 320 I CB 0.961 38.856 38.000 -0.175 0.000 1.396 320 I HN 0.399 nan 8.210 nan 0.000 0.476 321 I N 5.604 126.067 120.570 -0.179 0.000 2.389 321 I HA 0.162 4.331 4.170 -0.002 0.000 0.288 321 I C 0.368 176.412 176.117 -0.122 0.000 0.999 321 I CA -0.326 60.877 61.300 -0.161 0.000 1.129 321 I CB 0.987 38.878 38.000 -0.180 0.000 1.288 321 I HN 0.637 nan 8.210 nan 0.000 0.444 322 D N 5.475 125.812 120.400 -0.104 0.000 2.692 322 D HA -0.202 4.437 4.640 -0.002 0.000 0.233 322 D C 1.259 177.509 176.300 -0.083 0.000 1.172 322 D CA 1.636 55.584 54.000 -0.085 0.000 0.636 322 D CB -0.622 40.131 40.800 -0.077 0.000 1.028 322 D HN 1.127 nan 8.370 nan 0.000 0.419 323 G N -0.275 108.474 108.800 -0.085 0.000 2.241 323 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.244 323 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.244 323 G C 0.383 175.239 174.900 -0.073 0.000 0.998 323 G CA 0.563 45.618 45.100 -0.075 0.000 0.621 323 G HN 0.757 nan 8.290 nan 0.000 0.519 324 K N 1.241 121.591 120.400 -0.085 0.000 2.183 324 K HA 0.559 4.878 4.320 -0.002 0.000 0.274 324 K C 0.123 176.664 176.600 -0.097 0.000 1.009 324 K CA -0.694 55.544 56.287 -0.082 0.000 0.888 324 K CB 0.506 32.956 32.500 -0.083 0.000 1.078 324 K HN 0.130 nan 8.250 nan 0.000 0.459 325 K N 4.378 124.730 120.400 -0.079 0.000 2.339 325 K HA 0.227 4.546 4.320 -0.002 0.000 0.286 325 K C -0.459 176.067 176.600 -0.124 0.000 1.050 325 K CA -0.064 56.169 56.287 -0.090 0.000 0.956 325 K CB 0.626 33.099 32.500 -0.045 0.000 0.990 325 K HN 0.493 nan 8.250 nan 0.000 0.475 326 I N 4.158 124.620 120.570 -0.180 0.000 2.362 326 I HA 0.174 4.343 4.170 -0.002 0.000 0.289 326 I C 0.061 176.021 176.117 -0.260 0.000 0.994 326 I CA -0.901 60.258 61.300 -0.235 0.000 1.158 326 I CB 1.232 39.042 38.000 -0.316 0.000 1.315 326 I HN 0.262 nan 8.210 nan 0.000 0.451 327 K N 7.680 127.947 120.400 -0.223 0.000 2.285 327 K HA 0.379 4.698 4.320 -0.002 0.000 0.286 327 K C -0.460 175.962 176.600 -0.296 0.000 1.072 327 K CA -0.365 55.806 56.287 -0.193 0.000 0.913 327 K CB 1.310 33.750 32.500 -0.101 0.000 1.067 327 K HN 0.584 nan 8.250 nan 0.000 0.479 328 L N 3.309 124.361 121.223 -0.284 0.000 2.375 328 L HA 0.259 4.598 4.340 -0.002 0.000 0.276 328 L C 0.209 177.033 176.870 -0.077 0.000 1.162 328 L CA -0.386 54.285 54.840 -0.280 0.000 0.991 328 L CB 0.129 42.060 42.059 -0.213 0.000 1.315 328 L HN 0.572 nan 8.230 nan 0.000 0.431 329 A N 2.025 124.868 122.820 0.038 0.000 2.498 329 A HA 0.996 5.315 4.320 -0.002 0.000 0.298 329 A C -0.174 177.469 177.584 0.097 0.000 1.075 329 A CA -0.212 51.851 52.037 0.044 0.000 0.714 329 A CB 2.097 21.102 19.000 0.009 0.000 1.299 329 A HN 0.592 nan 8.150 nan 0.000 0.407 330 G N -0.988 107.830 108.800 0.030 0.000 2.368 330 G HA2 0.522 4.481 3.960 -0.002 0.000 0.293 330 G HA3 0.522 4.481 3.960 -0.002 0.000 0.293 330 G C 0.332 175.227 174.900 -0.008 0.000 1.467 330 G CA 0.444 45.545 45.100 0.002 0.000 0.804 330 G HN 1.501 nan 8.290 nan 0.000 0.535 331 S N -0.877 114.817 115.700 -0.009 0.000 2.439 331 S HA 0.336 4.805 4.470 -0.002 0.000 0.224 331 S C 1.472 176.086 174.600 0.023 0.000 1.029 331 S CA 0.917 59.121 58.200 0.007 0.000 0.946 331 S CB -0.020 63.184 63.200 0.007 0.000 0.797 331 S HN 1.433 nan 8.310 nan 0.000 0.504 332 G N 0.419 109.228 108.800 0.015 0.000 2.606 332 G HA2 0.403 4.362 3.960 -0.002 0.000 0.252 332 G HA3 0.403 4.362 3.960 -0.002 0.000 0.252 332 G C 0.187 175.132 174.900 0.075 0.000 1.206 332 G CA -0.625 44.507 45.100 0.053 0.000 0.861 332 G HN 0.144 nan 8.290 nan 0.000 0.561 333 F N 0.764 120.719 119.950 0.007 0.000 2.091 333 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 333 F C 1.836 177.629 175.800 -0.011 0.000 1.103 333 F CA 1.884 59.891 58.000 0.012 0.000 1.228 333 F CB -0.129 38.891 39.000 0.033 0.000 0.984 333 F HN 0.551 nan 8.300 nan 0.000 0.477 334 T N -0.870 113.669 114.554 -0.026 0.000 2.924 334 T HA 0.489 4.838 4.350 -0.002 0.000 0.291 334 T C -0.888 173.781 174.700 -0.052 0.000 1.045 334 T CA -1.055 60.973 62.100 -0.119 0.000 1.015 334 T CB 1.964 70.799 68.868 -0.054 0.000 1.103 334 T HN 0.144 nan 8.240 nan 0.000 0.496 335 N N 1.187 119.843 118.700 -0.073 0.000 2.310 335 N HA 0.289 5.028 4.740 -0.002 0.000 0.292 335 N C -1.352 174.041 175.510 -0.195 0.000 1.049 335 N CA -0.758 52.209 53.050 -0.139 0.000 0.849 335 N CB 2.999 41.387 38.487 -0.165 0.000 1.532 335 N HN 0.691 nan 8.380 nan 0.000 0.479 336 K N 1.726 121.977 120.400 -0.248 0.000 2.205 336 K HA 0.262 4.581 4.320 -0.002 0.000 0.279 336 K C -1.159 175.177 176.600 -0.440 0.000 1.027 336 K CA -0.257 55.893 56.287 -0.230 0.000 0.932 336 K CB 0.448 32.878 32.500 -0.117 0.000 1.032 336 K HN 0.542 nan 8.250 nan 0.000 0.466 337 H N 0.982 119.965 119.070 -0.144 0.000 2.609 337 H HA 0.282 4.837 4.556 -0.002 0.000 0.344 337 H C -1.151 174.072 175.328 -0.176 0.000 1.040 337 H CA -0.611 55.352 56.048 -0.140 0.000 1.216 337 H CB 2.172 31.847 29.762 -0.144 0.000 1.529 337 H HN 0.447 nan 8.280 nan 0.000 0.519 338 T N 5.278 119.808 114.554 -0.040 0.000 2.833 338 T HA 0.455 4.804 4.350 -0.002 0.000 0.297 338 T C -0.444 174.223 174.700 -0.055 0.000 1.015 338 T CA -0.656 61.398 62.100 -0.077 0.000 0.963 338 T CB 0.257 69.088 68.868 -0.063 0.000 0.955 338 T HN 0.321 nan 8.240 nan 0.000 0.449 339 I N 2.213 122.739 120.570 -0.075 0.000 2.582 339 I HA 0.441 4.610 4.170 -0.002 0.000 0.292 339 I C -0.119 175.958 176.117 -0.067 0.000 1.066 339 I CA -1.135 60.126 61.300 -0.066 0.000 1.053 339 I CB 2.190 40.141 38.000 -0.081 0.000 1.241 339 I HN 0.471 nan 8.210 nan 0.000 0.421 340 E N 5.358 125.527 120.200 -0.053 0.000 2.200 340 E HA 0.590 4.939 4.350 -0.002 0.000 0.283 340 E C -0.860 175.709 176.600 -0.053 0.000 1.015 340 E CA 0.010 56.381 56.400 -0.047 0.000 0.819 340 E CB 1.097 30.776 29.700 -0.035 0.000 1.081 340 E HN 0.371 nan 8.360 nan 0.000 0.397 341 I N 3.314 123.850 120.570 -0.056 0.000 2.497 341 I HA 0.250 4.419 4.170 -0.002 0.000 0.284 341 I C -0.205 175.881 176.117 -0.053 0.000 1.060 341 I CA -0.663 60.601 61.300 -0.060 0.000 1.071 341 I CB 1.367 39.322 38.000 -0.074 0.000 1.216 341 I HN 0.510 nan 8.210 nan 0.000 0.442 342 N N 4.638 123.308 118.700 -0.049 0.000 2.727 342 N HA -0.199 4.540 4.740 -0.002 0.000 0.249 342 N C 0.947 176.434 175.510 -0.038 0.000 1.048 342 N CA 0.834 53.856 53.050 -0.045 0.000 0.714 342 N CB -0.553 37.904 38.487 -0.050 0.000 0.959 342 N HN 1.219 nan 8.380 nan 0.000 0.544 343 G N -0.401 108.379 108.800 -0.034 0.000 2.179 343 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.257 343 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.257 343 G C -0.131 174.755 174.900 -0.024 0.000 1.010 343 G CA 1.012 46.096 45.100 -0.027 0.000 0.736 343 G HN 0.545 nan 8.290 nan 0.000 0.513 344 K N 0.203 120.586 120.400 -0.029 0.000 2.316 344 K HA 0.602 4.921 4.320 -0.002 0.000 0.251 344 K C -0.044 176.537 176.600 -0.032 0.000 0.934 344 K CA -0.255 56.017 56.287 -0.025 0.000 0.802 344 K CB 1.908 34.391 32.500 -0.028 0.000 1.171 344 K HN 0.312 nan 8.250 nan 0.000 0.426 345 T N 0.285 114.825 114.554 -0.023 0.000 2.781 345 T HA 0.392 4.741 4.350 -0.002 0.000 0.305 345 T C 0.171 174.837 174.700 -0.055 0.000 1.001 345 T CA -0.904 61.176 62.100 -0.033 0.000 0.950 345 T CB 0.146 69.006 68.868 -0.015 0.000 0.955 345 T HN 0.245 nan 8.240 nan 0.000 0.471 346 M N 3.687 123.230 119.600 -0.095 0.000 2.318 346 M HA 0.502 4.981 4.480 -0.002 0.000 0.347 346 M C -0.618 175.538 176.300 -0.241 0.000 1.175 346 M CA -1.247 53.960 55.300 -0.156 0.000 1.075 346 M CB 1.468 33.979 32.600 -0.148 0.000 1.614 346 M HN 0.461 nan 8.290 nan 0.000 0.456 347 V N 2.041 121.691 119.914 -0.440 0.000 2.483 347 V HA 0.820 4.939 4.120 -0.002 0.000 0.297 347 V C -0.302 175.350 176.094 -0.737 0.000 1.027 347 V CA -1.004 60.907 62.300 -0.649 0.000 0.855 347 V CB 1.503 32.719 31.823 -1.011 0.000 0.995 347 V HN 0.960 nan 8.190 nan 0.000 0.424 348 A N 4.237 126.804 122.820 -0.421 0.000 2.355 348 A HA 0.900 5.219 4.320 -0.002 0.000 0.317 348 A C -0.933 176.591 177.584 -0.100 0.000 1.094 348 A CA -0.617 51.281 52.037 -0.231 0.000 0.764 348 A CB 1.851 20.747 19.000 -0.173 0.000 1.230 348 A HN 0.709 nan 8.150 nan 0.000 0.448 349 V N 2.011 121.920 119.914 -0.010 0.000 2.350 349 V HA 0.652 4.771 4.120 -0.002 0.000 0.285 349 V C 0.349 176.492 176.094 0.083 0.000 1.014 349 V CA -0.210 62.116 62.300 0.043 0.000 0.831 349 V CB 1.032 32.899 31.823 0.073 0.000 1.000 349 V HN 1.192 nan 8.190 nan 0.000 0.433 350 A N 3.905 126.773 122.820 0.080 0.000 2.337 350 A HA 0.785 5.104 4.320 -0.002 0.000 0.329 350 A C -0.554 176.890 177.584 -0.232 0.000 1.146 350 A CA -0.417 51.633 52.037 0.023 0.000 0.800 350 A CB 1.542 20.640 19.000 0.164 0.000 1.220 350 A HN 0.841 nan 8.150 nan 0.000 0.472 351 C N 1.425 120.401 119.300 -0.541 0.000 2.561 351 C HA 0.845 5.304 4.460 -0.002 0.000 0.319 351 C C -0.318 174.226 174.990 -0.742 0.000 1.198 351 C CA -0.303 58.235 59.018 -0.799 0.000 1.665 351 C CB 0.070 27.081 27.740 -1.214 0.000 2.258 351 C HN 0.959 nan 8.230 nan 0.000 0.493 352 C N 2.121 121.096 119.300 -0.541 0.000 3.090 352 C HA 0.475 4.934 4.460 -0.002 0.000 0.305 352 C C 1.523 176.280 174.990 -0.389 0.000 1.292 352 C CA -0.309 58.295 59.018 -0.690 0.000 1.482 352 C CB 1.543 28.860 27.740 -0.705 0.000 1.897 352 C HN 0.992 nan 8.230 nan 0.000 0.469 353 S N 1.288 116.760 115.700 -0.380 0.000 2.440 353 S HA -0.188 4.281 4.470 -0.002 0.000 0.238 353 S C 1.018 175.618 174.600 -0.001 0.000 1.010 353 S CA 1.965 60.104 58.200 -0.102 0.000 0.972 353 S CB -0.479 62.731 63.200 0.017 0.000 0.774 353 S HN 0.906 nan 8.310 nan 0.000 0.501 354 N N 1.121 119.848 118.700 0.045 0.000 2.270 354 N HA 0.165 4.904 4.740 -0.002 0.000 0.198 354 N C -0.210 175.369 175.510 0.116 0.000 1.117 354 N CA -0.151 52.972 53.050 0.122 0.000 0.845 354 N CB -0.207 38.413 38.487 0.221 0.000 0.980 354 N HN 0.429 nan 8.380 nan 0.000 0.486 355 L N 0.576 121.835 121.223 0.060 0.000 2.333 355 L HA 0.404 4.743 4.340 -0.002 0.000 0.280 355 L C 0.780 177.658 176.870 0.014 0.000 1.004 355 L CA -0.492 54.407 54.840 0.098 0.000 0.820 355 L CB 2.198 44.331 42.059 0.124 0.000 1.247 355 L HN -0.075 nan 8.230 nan 0.000 0.416 356 E N 1.770 121.971 120.200 0.002 0.000 2.447 356 E HA 0.036 4.385 4.350 -0.002 0.000 0.204 356 E C 0.200 176.533 176.600 -0.445 0.000 0.977 356 E CA 0.648 56.890 56.400 -0.263 0.000 0.950 356 E CB 0.692 30.141 29.700 -0.418 0.000 0.975 356 E HN 0.622 nan 8.360 nan 0.000 0.496 357 Y N 0.275 120.610 120.300 0.058 0.000 2.557 357 Y HA 0.303 4.852 4.550 -0.002 0.000 0.247 357 Y C 0.792 176.653 175.900 -0.066 0.000 1.164 357 Y CA -0.355 57.770 58.100 0.042 0.000 1.218 357 Y CB 0.441 38.976 38.460 0.125 0.000 1.210 357 Y HN -0.034 nan 8.280 nan 0.000 0.529 358 M N -1.745 117.863 119.600 0.012 0.000 2.644 358 M HA 0.698 5.177 4.480 -0.002 0.000 0.273 358 M C -1.871 174.406 176.300 -0.039 0.000 1.253 358 M CA -0.889 54.333 55.300 -0.130 0.000 0.852 358 M CB 2.626 35.104 32.600 -0.202 0.000 1.708 358 M HN -0.402 nan 8.290 nan 0.000 0.471 359 K N 1.753 122.142 120.400 -0.019 0.000 2.527 359 K HA 0.743 5.062 4.320 -0.002 0.000 0.260 359 K C -1.932 174.710 176.600 0.070 0.000 0.937 359 K CA -0.250 56.032 56.287 -0.008 0.000 0.826 359 K CB 2.920 35.457 32.500 0.062 0.000 1.359 359 K HN 0.843 nan 8.250 nan 0.000 0.434 360 F N -1.897 117.943 119.950 -0.182 0.000 2.645 360 F HA 0.844 5.370 4.527 -0.002 0.000 0.310 360 F C -0.034 175.257 175.800 -0.849 0.000 1.102 360 F CA -0.694 56.973 58.000 -0.556 0.000 0.952 360 F CB 1.825 40.634 39.000 -0.319 0.000 1.326 360 F HN 0.665 nan 8.300 nan 0.000 0.456 361 G N 0.827 108.920 108.800 -1.179 0.000 2.399 361 G HA2 0.387 4.346 3.960 -0.002 0.000 0.256 361 G HA3 0.387 4.346 3.960 -0.002 0.000 0.256 361 G C -2.284 172.310 174.900 -0.509 0.000 1.236 361 G CA -0.978 43.724 45.100 -0.663 0.000 0.914 361 G HN 0.814 nan 8.290 nan 0.000 0.482 362 Q N -0.731 119.032 119.800 -0.063 0.000 2.306 362 Q HA 0.736 5.075 4.340 -0.002 0.000 0.265 362 Q C -1.484 174.681 176.000 0.274 0.000 1.022 362 Q CA -0.742 55.165 55.803 0.173 0.000 0.853 362 Q CB 2.864 31.789 28.738 0.312 0.000 1.327 362 Q HN 0.534 nan 8.270 nan 0.000 0.449 363 L N 2.852 124.242 121.223 0.277 0.000 2.470 363 L HA 0.670 5.009 4.340 -0.002 0.000 0.268 363 L C -2.078 174.906 176.870 0.190 0.000 0.964 363 L CA -0.118 54.781 54.840 0.098 0.000 0.839 363 L CB 1.218 43.343 42.059 0.110 0.000 1.276 363 L HN 0.777 nan 8.230 nan 0.000 0.403 364 W N 2.895 124.200 121.300 0.007 0.000 3.038 364 W HA 0.693 5.352 4.660 -0.002 0.000 0.347 364 W C -1.638 174.869 176.519 -0.019 0.000 1.219 364 W CA -0.885 56.451 57.345 -0.015 0.000 1.142 364 W CB 0.910 30.359 29.460 -0.019 0.000 1.484 364 W HN 0.750 nan 8.180 nan 0.000 0.586 365 Q N 1.900 121.864 119.800 0.273 0.000 2.307 365 Q HA 0.386 4.725 4.340 -0.002 0.000 0.262 365 Q C -1.174 174.994 176.000 0.280 0.000 0.961 365 Q CA -0.615 55.280 55.803 0.154 0.000 0.882 365 Q CB 1.710 30.497 28.738 0.080 0.000 1.264 365 Q HN 0.634 nan 8.270 nan 0.000 0.446 366 Q N 3.075 122.999 119.800 0.206 0.000 2.709 366 Q HA 0.470 4.809 4.340 -0.002 0.000 0.232 366 Q C -1.400 174.666 176.000 0.110 0.000 0.856 366 Q CA -0.346 55.589 55.803 0.219 0.000 0.788 366 Q CB 1.383 30.364 28.738 0.406 0.000 1.386 366 Q HN 0.864 nan 8.270 nan 0.000 0.453 367 A N 2.710 125.572 122.820 0.071 0.000 2.504 367 A HA 0.028 4.347 4.320 -0.002 0.000 0.242 367 A C -0.027 177.584 177.584 0.044 0.000 1.100 367 A CA 0.351 52.413 52.037 0.042 0.000 0.786 367 A CB 0.329 19.346 19.000 0.029 0.000 1.050 367 A HN 0.791 nan 8.150 nan 0.000 0.512 368 E N -0.085 120.132 120.200 0.029 0.000 2.683 368 E HA 0.456 4.805 4.350 -0.002 0.000 0.224 368 E C 0.605 177.215 176.600 0.017 0.000 1.046 368 E CA 0.340 56.756 56.400 0.026 0.000 0.811 368 E CB -0.410 29.303 29.700 0.022 0.000 1.296 368 E HN 1.551 nan 8.360 nan 0.000 0.421 369 G N 1.895 110.706 108.800 0.017 0.000 2.520 369 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.248 369 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.248 369 G C 0.672 175.586 174.900 0.024 0.000 1.161 369 G CA -0.211 44.902 45.100 0.021 0.000 0.946 369 G HN 1.312 nan 8.290 nan 0.000 0.565 370 G N -1.439 107.382 108.800 0.034 0.000 2.234 370 G HA2 0.066 4.025 3.960 -0.002 0.000 0.153 370 G HA3 0.066 4.025 3.960 -0.002 0.000 0.153 370 G C -0.008 174.906 174.900 0.022 0.000 1.013 370 G CA 0.986 46.107 45.100 0.035 0.000 0.712 370 G HN 0.840 nan 8.290 nan 0.000 0.491 371 K N 1.607 122.019 120.400 0.020 0.000 2.265 371 K HA 0.500 4.819 4.320 -0.002 0.000 0.267 371 K C -2.710 173.890 176.600 0.000 0.000 0.994 371 K CA -1.925 54.358 56.287 -0.007 0.000 0.860 371 K CB 2.246 34.739 32.500 -0.013 0.000 1.099 371 K HN -0.007 nan 8.250 nan 0.000 0.448 372 P HA 0.022 nan 4.420 nan 0.000 0.276 372 P C -1.246 176.009 177.300 -0.075 0.000 1.253 372 P CA -0.209 62.814 63.100 -0.129 0.000 0.766 372 P CB 0.598 31.886 31.700 -0.688 0.000 0.845 373 E N 1.600 121.836 120.200 0.060 0.000 2.359 373 E HA 0.465 4.814 4.350 -0.002 0.000 0.266 373 E C -0.582 176.068 176.600 0.084 0.000 0.920 373 E CA -1.162 55.262 56.400 0.040 0.000 0.788 373 E CB 0.646 30.365 29.700 0.032 0.000 1.279 373 E HN 0.101 nan 8.360 nan 0.000 0.438 374 N N 0.893 119.616 118.700 0.038 0.000 2.714 374 N HA -0.199 4.540 4.740 -0.002 0.000 0.253 374 N C -0.991 174.560 175.510 0.068 0.000 1.024 374 N CA 0.765 53.834 53.050 0.032 0.000 0.726 374 N CB -1.468 37.036 38.487 0.028 0.000 0.908 374 N HN 0.689 nan 8.380 nan 0.000 0.542 375 N N 0.733 119.464 118.700 0.052 0.000 2.492 375 N HA 0.321 5.060 4.740 -0.002 0.000 0.260 375 N C -0.167 175.358 175.510 0.024 0.000 1.215 375 N CA 0.360 53.468 53.050 0.095 0.000 0.923 375 N CB 0.715 39.202 38.487 -0.000 0.000 1.092 375 N HN 0.456 nan 8.380 nan 0.000 0.448 376 S N 1.503 117.247 115.700 0.074 0.000 2.625 376 S HA 0.680 5.149 4.470 -0.002 0.000 0.271 376 S C -1.119 173.515 174.600 0.057 0.000 1.161 376 S CA -0.992 57.216 58.200 0.013 0.000 0.820 376 S CB 0.798 64.004 63.200 0.011 0.000 1.137 376 S HN 0.348 nan 8.310 nan 0.000 0.470 377 L N 1.231 122.460 121.223 0.010 0.000 2.319 377 L HA 0.841 5.180 4.340 -0.002 0.000 0.267 377 L C -1.009 175.898 176.870 0.063 0.000 1.011 377 L CA -1.000 53.837 54.840 -0.005 0.000 0.818 377 L CB 1.634 43.647 42.059 -0.076 0.000 1.316 377 L HN 0.875 nan 8.230 nan 0.000 0.432 378 F N 0.949 120.891 119.950 -0.013 0.000 2.599 378 F HA 0.847 5.373 4.527 -0.002 0.000 0.311 378 F C -1.512 174.289 175.800 0.002 0.000 1.076 378 F CA -1.155 56.823 58.000 -0.036 0.000 0.937 378 F CB 1.577 40.541 39.000 -0.061 0.000 1.282 378 F HN 0.295 nan 8.300 nan 0.000 0.460 379 L N 2.573 123.868 121.223 0.119 0.000 2.436 379 L HA 0.571 4.910 4.340 -0.002 0.000 0.268 379 L C -1.608 175.306 176.870 0.073 0.000 0.974 379 L CA -0.157 54.715 54.840 0.053 0.000 0.826 379 L CB 2.252 44.264 42.059 -0.078 0.000 1.291 379 L HN 0.853 nan 8.230 nan 0.000 0.406 380 Q N 3.451 123.277 119.800 0.044 0.000 2.372 380 Q HA 0.805 5.144 4.340 -0.002 0.000 0.273 380 Q C -0.895 174.933 176.000 -0.286 0.000 1.078 380 Q CA -0.992 54.764 55.803 -0.078 0.000 0.806 380 Q CB 2.728 31.444 28.738 -0.035 0.000 1.332 380 Q HN 0.825 nan 8.270 nan 0.000 0.435 381 G N 1.060 109.603 108.800 -0.429 0.000 2.718 381 G HA2 0.462 4.421 3.960 -0.002 0.000 0.295 381 G HA3 0.462 4.421 3.960 -0.002 0.000 0.295 381 G C -1.453 173.231 174.900 -0.360 0.000 1.421 381 G CA -0.619 43.929 45.100 -0.919 0.000 0.902 381 G HN 0.486 nan 8.290 nan 0.000 0.501 382 E N 1.853 121.973 120.200 -0.133 0.000 2.063 382 E HA 0.254 4.603 4.350 -0.002 0.000 0.265 382 E C 0.074 176.875 176.600 0.334 0.000 0.919 382 E CA -0.786 55.696 56.400 0.135 0.000 0.756 382 E CB 1.327 31.139 29.700 0.186 0.000 1.120 382 E HN 0.179 nan 8.360 nan 0.000 0.414 383 R N 1.534 122.235 120.500 0.334 0.000 2.640 383 R HA 0.066 4.405 4.340 -0.002 0.000 0.270 383 R C 0.085 176.485 176.300 0.167 0.000 1.024 383 R CA 0.162 56.445 56.100 0.304 0.000 1.085 383 R CB 0.122 30.521 30.300 0.164 0.000 0.963 383 R HN 0.408 nan 8.270 nan 0.000 0.426 384 T N 2.162 116.785 114.554 0.113 0.000 2.908 384 T HA 0.105 4.454 4.350 -0.002 0.000 0.301 384 T C 0.469 175.180 174.700 0.019 0.000 1.019 384 T CA -0.038 62.082 62.100 0.033 0.000 1.152 384 T CB 0.579 69.454 68.868 0.012 0.000 0.966 384 T HN 0.573 nan 8.240 nan 0.000 0.540 385 A N 3.743 126.562 122.820 -0.001 0.000 2.546 385 A HA 0.199 4.518 4.320 -0.002 0.000 0.243 385 A C 1.694 179.265 177.584 -0.022 0.000 1.063 385 A CA -0.265 51.772 52.037 -0.001 0.000 0.757 385 A CB -0.136 18.863 19.000 -0.001 0.000 0.991 385 A HN 0.919 nan 8.150 nan 0.000 0.503 386 T N 1.426 115.972 114.554 -0.013 0.000 2.881 386 T HA -0.146 4.203 4.350 -0.002 0.000 0.270 386 T C 1.456 176.128 174.700 -0.046 0.000 1.068 386 T CA 1.648 63.731 62.100 -0.027 0.000 1.131 386 T CB -0.304 68.556 68.868 -0.012 0.000 0.871 386 T HN 0.909 nan 8.240 nan 0.000 0.479 387 D N 1.049 121.428 120.400 -0.035 0.000 2.310 387 D HA -0.099 4.540 4.640 -0.002 0.000 0.212 387 D C 1.544 177.806 176.300 -0.062 0.000 0.965 387 D CA 0.704 54.680 54.000 -0.041 0.000 0.879 387 D CB -0.078 40.708 40.800 -0.024 0.000 0.921 387 D HN 0.199 nan 8.370 nan 0.000 0.510 388 K N -0.297 120.057 120.400 -0.075 0.000 2.374 388 K HA 0.154 4.473 4.320 -0.002 0.000 0.196 388 K C 0.834 177.331 176.600 -0.173 0.000 1.023 388 K CA -0.261 55.963 56.287 -0.104 0.000 1.103 388 K CB 0.188 32.635 32.500 -0.088 0.000 0.848 388 K HN 0.221 nan 8.250 nan 0.000 0.528 389 M N 2.227 121.710 119.600 -0.195 0.000 2.238 389 M HA 0.132 4.611 4.480 -0.002 0.000 0.350 389 M C -2.141 173.909 176.300 -0.416 0.000 1.321 389 M CA -2.423 52.672 55.300 -0.341 0.000 1.097 389 M CB -0.339 32.091 32.600 -0.284 0.000 1.713 389 M HN -0.230 nan 8.290 nan 0.000 0.455 390 P HA 0.050 nan 4.420 nan 0.000 0.266 390 P C 0.031 177.107 177.300 -0.372 0.000 1.195 390 P CA 0.236 63.002 63.100 -0.557 0.000 0.768 390 P CB 0.457 31.629 31.700 -0.880 0.000 0.838 391 K N 0.976 121.283 120.400 -0.156 0.000 2.426 391 K HA 0.262 4.581 4.320 -0.002 0.000 0.193 391 K C 1.030 177.648 176.600 0.030 0.000 1.028 391 K CA 0.189 56.443 56.287 -0.055 0.000 1.047 391 K CB 0.245 32.723 32.500 -0.036 0.000 0.821 391 K HN 0.677 nan 8.250 nan 0.000 0.513 392 G N -0.780 108.065 108.800 0.075 0.000 2.548 392 G HA2 0.509 4.468 3.960 -0.002 0.000 0.301 392 G HA3 0.509 4.468 3.960 -0.002 0.000 0.301 392 G C -0.985 174.078 174.900 0.271 0.000 1.349 392 G CA -0.256 44.941 45.100 0.162 0.000 0.792 392 G HN 0.209 nan 8.290 nan 0.000 0.481 393 G N -0.909 108.011 108.800 0.199 0.000 2.619 393 G HA2 0.146 4.105 3.960 -0.002 0.000 0.686 393 G HA3 0.146 4.105 3.960 -0.002 0.000 0.686 393 G C -1.176 173.761 174.900 0.061 0.000 1.256 393 G CA -0.213 44.954 45.100 0.111 0.000 0.826 393 G HN 0.854 nan 8.290 nan 0.000 0.619 394 N N -0.033 118.508 118.700 -0.265 0.000 2.314 394 N HA 0.713 5.452 4.740 -0.002 0.000 0.294 394 N C -1.305 173.971 175.510 -0.390 0.000 1.029 394 N CA -0.295 52.641 53.050 -0.190 0.000 0.845 394 N CB 1.626 40.040 38.487 -0.122 0.000 1.321 394 N HN 0.468 nan 8.380 nan 0.000 0.481 395 Y N 0.375 120.708 120.300 0.054 0.000 2.581 395 Y HA 0.334 4.883 4.550 -0.002 0.000 0.345 395 Y C -0.167 175.762 175.900 0.049 0.000 1.036 395 Y CA -0.992 57.143 58.100 0.059 0.000 1.042 395 Y CB 1.548 40.060 38.460 0.086 0.000 1.289 395 Y HN 0.287 nan 8.280 nan 0.000 0.471 396 K N 0.952 121.404 120.400 0.086 0.000 2.159 396 K HA 0.507 4.826 4.320 -0.002 0.000 0.266 396 K C -2.111 174.474 176.600 -0.025 0.000 0.975 396 K CA -0.559 55.690 56.287 -0.063 0.000 0.865 396 K CB 0.473 32.614 32.500 -0.599 0.000 1.087 396 K HN 0.492 nan 8.250 nan 0.000 0.446 397 Y N 3.694 124.031 120.300 0.061 0.000 2.429 397 Y HA 0.529 5.078 4.550 -0.002 0.000 0.342 397 Y C -0.246 175.764 175.900 0.183 0.000 1.004 397 Y CA -1.048 57.141 58.100 0.149 0.000 1.075 397 Y CB 1.422 40.003 38.460 0.202 0.000 1.214 397 Y HN 0.263 nan 8.280 nan 0.000 0.455 398 I N 1.917 122.673 120.570 0.310 0.000 2.533 398 I HA 0.726 4.895 4.170 -0.002 0.000 0.290 398 I C 0.262 176.585 176.117 0.344 0.000 1.056 398 I CA -0.406 61.050 61.300 0.259 0.000 1.057 398 I CB 1.427 39.513 38.000 0.142 0.000 1.240 398 I HN 0.792 nan 8.210 nan 0.000 0.423 399 G N 3.488 112.516 108.800 0.380 0.000 2.726 399 G HA2 0.582 4.541 3.960 -0.002 0.000 0.198 399 G HA3 0.582 4.541 3.960 -0.002 0.000 0.198 399 G C -1.130 174.062 174.900 0.487 0.000 1.195 399 G CA 0.077 45.453 45.100 0.460 0.000 0.951 399 G HN 0.605 nan 8.290 nan 0.000 0.532 400 T N -1.166 113.755 114.554 0.612 0.000 2.647 400 T HA 0.710 5.059 4.350 -0.002 0.000 0.295 400 T C -1.962 173.190 174.700 0.752 0.000 1.126 400 T CA -0.004 62.519 62.100 0.706 0.000 1.040 400 T CB 1.387 70.680 68.868 0.708 0.000 1.472 400 T HN 1.383 nan 8.240 nan 0.000 0.500 401 W N 0.642 122.158 121.300 0.360 0.000 3.066 401 W HA 0.705 5.363 4.660 -0.002 0.000 0.330 401 W C -2.101 174.534 176.519 0.193 0.000 1.253 401 W CA -1.036 56.412 57.345 0.172 0.000 1.187 401 W CB 0.043 29.609 29.460 0.176 0.000 1.434 401 W HN 0.525 nan 8.180 nan 0.000 0.572 402 D N 1.103 121.560 120.400 0.095 0.000 2.646 402 D HA 0.688 5.327 4.640 -0.002 0.000 0.245 402 D C -0.889 175.296 176.300 -0.191 0.000 1.099 402 D CA -0.065 53.848 54.000 -0.144 0.000 0.849 402 D CB 2.435 43.238 40.800 0.004 0.000 1.448 402 D HN 0.690 nan 8.370 nan 0.000 0.489 403 A N 1.825 124.452 122.820 -0.321 0.000 2.608 403 A HA 0.541 4.860 4.320 -0.002 0.000 0.292 403 A C -1.649 175.897 177.584 -0.062 0.000 1.066 403 A CA -0.695 51.248 52.037 -0.158 0.000 0.676 403 A CB 2.226 21.134 19.000 -0.153 0.000 1.277 403 A HN 0.421 nan 8.150 nan 0.000 0.413 404 Q N 0.752 120.640 119.800 0.148 0.000 2.305 404 Q HA 0.666 5.005 4.340 -0.002 0.000 0.271 404 Q C -1.996 174.312 176.000 0.513 0.000 1.046 404 Q CA -0.588 55.388 55.803 0.288 0.000 0.798 404 Q CB 2.345 31.196 28.738 0.187 0.000 1.286 404 Q HN 0.721 nan 8.270 nan 0.000 0.435 405 V N 2.165 122.458 119.914 0.631 0.000 2.540 405 V HA 0.629 4.748 4.120 -0.002 0.000 0.302 405 V C -0.704 175.642 176.094 0.419 0.000 1.035 405 V CA -0.537 62.098 62.300 0.557 0.000 0.873 405 V CB 1.971 34.170 31.823 0.628 0.000 0.992 405 V HN 0.779 nan 8.190 nan 0.000 0.428 406 S N 3.865 119.727 115.700 0.270 0.000 2.541 406 S HA 0.729 5.198 4.470 -0.002 0.000 0.280 406 S C -0.296 174.330 174.600 0.044 0.000 1.112 406 S CA -0.769 57.531 58.200 0.166 0.000 0.925 406 S CB 2.657 65.981 63.200 0.206 0.000 1.067 406 S HN 0.734 nan 8.310 nan 0.000 0.479 407 K N 1.506 121.900 120.400 -0.008 0.000 2.089 407 K HA 0.288 4.607 4.320 -0.002 0.000 0.314 407 K C 0.651 177.161 176.600 -0.150 0.000 0.972 407 K CA -0.188 56.041 56.287 -0.097 0.000 0.664 407 K CB -0.556 31.857 32.500 -0.146 0.000 3.511 407 K HN 0.434 nan 8.250 nan 0.000 1.238 408 E N 1.382 121.400 120.200 -0.303 0.000 2.150 408 E HA -0.030 4.318 4.350 -0.002 0.000 0.193 408 E C 0.268 176.708 176.600 -0.266 0.000 0.985 408 E CA 1.115 57.238 56.400 -0.461 0.000 0.814 408 E CB 0.039 28.995 29.700 -1.238 0.000 0.752 408 E HN 0.155 nan 8.360 nan 0.000 0.466 409 N N 0.084 118.696 118.700 -0.147 0.000 2.525 409 N HA 0.286 5.025 4.740 -0.002 0.000 0.288 409 N C -0.780 174.786 175.510 0.093 0.000 1.242 409 N CA -0.640 52.425 53.050 0.025 0.000 0.905 409 N CB 0.929 39.486 38.487 0.118 0.000 1.258 409 N HN -0.100 nan 8.380 nan 0.000 0.551 410 N N -0.249 118.539 118.700 0.146 0.000 2.384 410 N HA 0.430 5.169 4.740 -0.002 0.000 0.301 410 N C -1.205 174.493 175.510 0.313 0.000 1.133 410 N CA -0.384 52.791 53.050 0.209 0.000 0.853 410 N CB 2.049 40.624 38.487 0.147 0.000 1.241 410 N HN 0.522 nan 8.380 nan 0.000 0.502 411 W N 1.358 122.744 121.300 0.144 0.000 3.138 411 W HA 0.563 5.222 4.660 -0.002 0.000 0.331 411 W C -1.452 175.140 176.519 0.122 0.000 1.166 411 W CA -0.711 56.737 57.345 0.172 0.000 1.212 411 W CB 0.868 30.503 29.460 0.293 0.000 1.399 411 W HN 0.313 nan 8.180 nan 0.000 0.514 412 V N 2.170 121.703 119.914 -0.635 0.000 2.925 412 V HA 0.949 5.068 4.120 -0.002 0.000 0.311 412 V C -0.930 174.292 176.094 -1.454 0.000 1.104 412 V CA -0.941 60.914 62.300 -0.742 0.000 0.954 412 V CB 1.054 32.618 31.823 -0.432 0.000 1.022 412 V HN 1.140 nan 8.190 nan 0.000 0.427 413 A N 2.262 124.304 122.820 -1.296 0.000 2.303 413 A HA 0.852 5.171 4.320 -0.002 0.000 0.320 413 A C 0.043 176.884 177.584 -1.239 0.000 1.192 413 A CA -0.499 50.527 52.037 -1.685 0.000 0.821 413 A CB 1.188 19.106 19.000 -1.803 0.000 1.188 413 A HN 1.057 nan 8.150 nan 0.000 0.492 414 T N 2.382 116.075 114.554 -1.434 0.000 2.815 414 T HA 0.550 4.899 4.350 -0.002 0.000 0.289 414 T C 0.339 174.885 174.700 -0.257 0.000 1.000 414 T CA 0.148 61.890 62.100 -0.597 0.000 0.958 414 T CB 1.198 69.839 68.868 -0.378 0.000 0.944 414 T HN 1.207 nan 8.240 nan 0.000 0.442 415 A N 3.951 126.767 122.820 -0.006 0.000 2.580 415 A HA 0.400 4.719 4.320 -0.002 0.000 0.244 415 A C 0.418 178.215 177.584 0.355 0.000 1.045 415 A CA 0.194 52.396 52.037 0.275 0.000 0.761 415 A CB -0.409 18.769 19.000 0.296 0.000 0.962 415 A HN 0.948 nan 8.150 nan 0.000 0.512 416 D N -0.228 120.442 120.400 0.450 0.000 2.626 416 D HA 0.475 5.114 4.640 -0.002 0.000 0.278 416 D C -0.465 175.806 176.300 -0.048 0.000 1.211 416 D CA -0.075 54.086 54.000 0.269 0.000 0.903 416 D CB 0.791 41.724 40.800 0.221 0.000 1.408 416 D HN 0.265 nan 8.370 nan 0.000 0.454 417 D N -1.315 118.810 120.400 -0.459 0.000 2.440 417 D HA 0.089 4.728 4.640 -0.002 0.000 0.216 417 D C -0.420 175.714 176.300 -0.277 0.000 1.150 417 D CA -0.253 53.313 54.000 -0.723 0.000 0.832 417 D CB -0.129 39.872 40.800 -1.332 0.000 0.992 417 D HN 0.308 nan 8.370 nan 0.000 0.502 418 D N 1.404 121.726 120.400 -0.130 0.000 2.416 418 D HA 0.073 4.712 4.640 -0.002 0.000 0.240 418 D C 0.846 177.122 176.300 -0.040 0.000 1.250 418 D CA -0.172 53.786 54.000 -0.070 0.000 0.967 418 D CB 0.456 41.227 40.800 -0.049 0.000 1.059 418 D HN 0.062 nan 8.370 nan 0.000 0.512 419 R N 2.210 122.687 120.500 -0.037 0.000 2.316 419 R HA -0.001 4.338 4.340 -0.002 0.000 0.202 419 R C 1.499 177.773 176.300 -0.044 0.000 1.029 419 R CA 0.726 56.819 56.100 -0.012 0.000 1.018 419 R CB 0.515 30.822 30.300 0.012 0.000 0.888 419 R HN 0.328 nan 8.270 nan 0.000 0.471 420 K N -0.624 119.742 120.400 -0.056 0.000 2.262 420 K HA 0.168 4.487 4.320 -0.002 0.000 0.200 420 K C 1.438 177.975 176.600 -0.106 0.000 1.058 420 K CA 0.888 57.128 56.287 -0.077 0.000 0.974 420 K CB 0.548 33.015 32.500 -0.054 0.000 0.910 420 K HN 0.040 nan 8.250 nan 0.000 0.484 421 A N 0.924 123.692 122.820 -0.087 0.000 2.508 421 A HA 0.320 4.639 4.320 -0.002 0.000 0.250 421 A C 0.912 178.429 177.584 -0.112 0.000 1.208 421 A CA 0.049 52.029 52.037 -0.095 0.000 0.960 421 A CB 0.394 19.350 19.000 -0.072 0.000 1.099 421 A HN 0.253 nan 8.150 nan 0.000 0.542 422 G N -1.205 107.545 108.800 -0.083 0.000 2.504 422 G HA2 0.380 4.339 3.960 -0.002 0.000 0.257 422 G HA3 0.380 4.339 3.960 -0.002 0.000 0.257 422 G C -0.453 174.404 174.900 -0.072 0.000 1.451 422 G CA -0.470 44.570 45.100 -0.100 0.000 1.059 422 G HN 0.191 nan 8.290 nan 0.000 0.550 423 Y N 1.207 121.641 120.300 0.224 0.000 2.623 423 Y HA 0.310 4.859 4.550 -0.002 0.000 0.341 423 Y C 1.229 177.467 175.900 0.564 0.000 1.292 423 Y CA -0.077 58.273 58.100 0.416 0.000 1.840 423 Y CB -0.386 38.202 38.460 0.214 0.000 1.865 423 Y HN 0.109 nan 8.280 nan 0.000 0.440 424 R N 0.623 121.441 120.500 0.531 0.000 2.539 424 R HA 0.439 4.778 4.340 -0.002 0.000 0.275 424 R C 0.326 176.850 176.300 0.372 0.000 1.077 424 R CA -0.217 56.108 56.100 0.375 0.000 1.097 424 R CB 0.604 30.968 30.300 0.106 0.000 1.018 424 R HN 0.424 nan 8.270 nan 0.000 0.483 425 T N -1.220 113.474 114.554 0.233 0.000 2.907 425 T HA 0.555 4.904 4.350 -0.002 0.000 0.292 425 T C -0.652 174.003 174.700 -0.075 0.000 1.043 425 T CA -1.118 60.960 62.100 -0.037 0.000 1.003 425 T CB 2.034 70.903 68.868 0.002 0.000 1.084 425 T HN 0.542 nan 8.240 nan 0.000 0.483 426 E N 0.614 120.542 120.200 -0.453 0.000 2.331 426 E HA 0.613 4.962 4.350 -0.002 0.000 0.275 426 E C -1.710 174.406 176.600 -0.807 0.000 0.895 426 E CA -0.780 55.426 56.400 -0.323 0.000 0.753 426 E CB 2.301 31.933 29.700 -0.113 0.000 1.216 426 E HN 0.598 nan 8.360 nan 0.000 0.434 427 F N 0.657 120.591 119.950 -0.026 0.000 2.581 427 F HA 0.326 4.852 4.527 -0.002 0.000 0.311 427 F C -0.625 175.164 175.800 -0.019 0.000 1.113 427 F CA -1.041 56.910 58.000 -0.081 0.000 0.935 427 F CB 1.866 40.771 39.000 -0.158 0.000 1.232 427 F HN 0.203 nan 8.300 nan 0.000 0.445 428 D N 2.354 122.810 120.400 0.092 0.000 2.233 428 D HA 0.539 5.178 4.640 -0.002 0.000 0.240 428 D C -0.822 175.492 176.300 0.024 0.000 1.074 428 D CA -0.142 53.894 54.000 0.060 0.000 0.838 428 D CB 2.278 43.082 40.800 0.006 0.000 1.124 428 D HN 0.131 nan 8.370 nan 0.000 0.475 429 V N 2.390 122.321 119.914 0.029 0.000 2.444 429 V HA 0.230 4.349 4.120 -0.002 0.000 0.294 429 V C -0.562 175.417 176.094 -0.192 0.000 1.022 429 V CA -0.767 61.446 62.300 -0.145 0.000 0.850 429 V CB 2.027 33.716 31.823 -0.223 0.000 0.992 429 V HN 0.409 nan 8.190 nan 0.000 0.426 430 D N 3.785 124.056 120.400 -0.215 0.000 2.464 430 D HA 0.349 4.988 4.640 -0.002 0.000 0.243 430 D C 0.529 176.755 176.300 -0.123 0.000 1.104 430 D CA -0.455 53.473 54.000 -0.119 0.000 0.883 430 D CB 0.849 41.618 40.800 -0.051 0.000 1.050 430 D HN 0.264 nan 8.370 nan 0.000 0.524 431 F N 1.905 121.892 119.950 0.062 0.000 2.171 431 F HA 0.067 4.593 4.527 -0.002 0.000 0.300 431 F C 2.507 178.309 175.800 0.004 0.000 1.090 431 F CA 1.179 59.182 58.000 0.004 0.000 1.293 431 F CB -0.606 38.397 39.000 0.004 0.000 1.013 431 F HN 0.501 nan 8.300 nan 0.000 0.486 432 G N 0.062 108.973 108.800 0.185 0.000 2.491 432 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.218 432 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.218 432 G C 1.240 176.182 174.900 0.069 0.000 1.180 432 G CA 1.291 46.453 45.100 0.104 0.000 0.774 432 G HN 0.401 nan 8.290 nan 0.000 0.562 433 N N -0.372 118.358 118.700 0.050 0.000 2.322 433 N HA 0.215 4.954 4.740 -0.002 0.000 0.194 433 N C 0.094 175.624 175.510 0.034 0.000 1.126 433 N CA -0.055 53.015 53.050 0.033 0.000 0.845 433 N CB 0.389 38.886 38.487 0.017 0.000 0.976 433 N HN -0.014 nan 8.380 nan 0.000 0.475 434 K N 0.407 120.837 120.400 0.049 0.000 3.125 434 K HA -0.131 4.188 4.320 -0.002 0.000 0.268 434 K C -1.501 175.117 176.600 0.031 0.000 1.078 434 K CA 0.330 56.652 56.287 0.058 0.000 0.775 434 K CB -1.690 30.850 32.500 0.066 0.000 1.253 434 K HN 0.287 nan 8.250 nan 0.000 0.486 435 N N 0.261 118.953 118.700 -0.013 0.000 2.269 435 N HA 0.685 5.424 4.740 -0.002 0.000 0.304 435 N C -1.151 174.312 175.510 -0.078 0.000 1.072 435 N CA -0.644 52.389 53.050 -0.028 0.000 0.802 435 N CB 1.906 40.377 38.487 -0.026 0.000 1.348 435 N HN 0.209 nan 8.380 nan 0.000 0.484 436 L N 0.653 121.827 121.223 -0.082 0.000 2.455 436 L HA 0.676 5.015 4.340 -0.002 0.000 0.264 436 L C -0.893 175.916 176.870 -0.102 0.000 0.968 436 L CA -0.345 54.410 54.840 -0.142 0.000 0.827 436 L CB 1.614 43.488 42.059 -0.309 0.000 1.317 436 L HN 0.734 nan 8.230 nan 0.000 0.407 437 S N 2.409 118.067 115.700 -0.071 0.000 2.595 437 S HA 1.023 5.492 4.470 -0.002 0.000 0.281 437 S C -0.577 173.989 174.600 -0.057 0.000 1.117 437 S CA -0.194 57.966 58.200 -0.067 0.000 0.873 437 S CB 2.024 65.179 63.200 -0.076 0.000 1.108 437 S HN 1.039 nan 8.310 nan 0.000 0.477 438 G N 0.246 108.940 108.800 -0.177 0.000 2.684 438 G HA2 0.687 4.646 3.960 -0.002 0.000 0.290 438 G HA3 0.687 4.646 3.960 -0.002 0.000 0.290 438 G C -2.110 172.454 174.900 -0.559 0.000 1.425 438 G CA -0.999 43.796 45.100 -0.508 0.000 0.822 438 G HN 0.720 nan 8.290 nan 0.000 0.482 439 K N -0.217 119.722 120.400 -0.769 0.000 2.482 439 K HA 0.598 4.917 4.320 -0.002 0.000 0.251 439 K C -1.569 174.579 176.600 -0.754 0.000 0.936 439 K CA -0.620 55.279 56.287 -0.647 0.000 0.791 439 K CB 2.592 34.826 32.500 -0.443 0.000 1.213 439 K HN 0.225 nan 8.250 nan 0.000 0.428 440 L N 3.179 123.920 121.223 -0.802 0.000 2.385 440 L HA 0.555 4.894 4.340 -0.002 0.000 0.273 440 L C -1.053 175.448 176.870 -0.614 0.000 0.990 440 L CA -0.407 53.901 54.840 -0.887 0.000 0.821 440 L CB 0.910 42.089 42.059 -1.467 0.000 1.279 440 L HN 0.464 nan 8.230 nan 0.000 0.412 441 F N 0.457 120.413 119.950 0.010 0.000 2.492 441 F HA 0.423 4.949 4.527 -0.002 0.000 0.327 441 F C 0.511 176.696 175.800 0.642 0.000 1.079 441 F CA -0.601 57.548 58.000 0.249 0.000 0.967 441 F CB 1.568 40.644 39.000 0.125 0.000 1.169 441 F HN 0.408 nan 8.300 nan 0.000 0.472 442 D N 1.902 122.677 120.400 0.625 0.000 2.344 442 D HA 0.082 4.721 4.640 -0.002 0.000 0.244 442 D C -0.456 175.927 176.300 0.138 0.000 1.134 442 D CA -0.447 53.903 54.000 0.583 0.000 0.930 442 D CB 0.878 42.005 40.800 0.546 0.000 1.175 442 D HN 0.526 nan 8.370 nan 0.000 0.437 443 K N 1.855 122.029 120.400 -0.376 0.000 2.448 443 K HA -0.010 4.309 4.320 -0.002 0.000 0.278 443 K C -0.044 176.485 176.600 -0.117 0.000 1.009 443 K CA -0.164 55.849 56.287 -0.458 0.000 0.995 443 K CB 0.218 32.246 32.500 -0.786 0.000 0.917 443 K HN 0.401 nan 8.250 nan 0.000 0.481 444 N N 0.469 119.120 118.700 -0.082 0.000 2.778 444 N HA -0.148 4.591 4.740 -0.002 0.000 0.249 444 N C -0.069 175.460 175.510 0.031 0.000 1.069 444 N CA 1.448 54.484 53.050 -0.023 0.000 0.831 444 N CB -1.608 36.872 38.487 -0.011 0.000 1.142 444 N HN 0.861 nan 8.380 nan 0.000 0.573 445 G N -0.098 108.753 108.800 0.084 0.000 2.403 445 G HA2 0.426 4.385 3.960 -0.002 0.000 0.259 445 G HA3 0.426 4.385 3.960 -0.002 0.000 0.259 445 G C 1.216 176.216 174.900 0.167 0.000 1.244 445 G CA -0.183 45.014 45.100 0.162 0.000 0.849 445 G HN 0.044 nan 8.290 nan 0.000 0.532 446 V N 2.974 122.968 119.914 0.133 0.000 2.302 446 V HA -0.048 4.071 4.120 -0.002 0.000 0.243 446 V C 1.237 177.468 176.094 0.228 0.000 1.036 446 V CA 1.319 63.690 62.300 0.117 0.000 1.020 446 V CB -0.672 31.192 31.823 0.068 0.000 0.657 446 V HN 0.655 nan 8.190 nan 0.000 0.453 447 N N 0.638 119.447 118.700 0.181 0.000 2.430 447 N HA 0.408 5.147 4.740 -0.002 0.000 0.298 447 N C -2.827 172.639 175.510 -0.074 0.000 1.130 447 N CA -1.423 51.698 53.050 0.118 0.000 0.894 447 N CB 1.458 39.947 38.487 0.005 0.000 1.209 447 N HN 0.183 nan 8.380 nan 0.000 0.503 448 P HA 0.004 nan 4.420 nan 0.000 0.274 448 P C 0.814 177.784 177.300 -0.550 0.000 1.231 448 P CA -0.355 62.145 63.100 -1.001 0.000 0.790 448 P CB 1.061 31.965 31.700 -1.326 0.000 0.951 449 V N -1.295 118.286 119.914 -0.554 0.000 2.719 449 V HA 0.130 4.248 4.120 -0.002 0.000 0.252 449 V C 0.425 176.075 176.094 -0.739 0.000 1.065 449 V CA 1.066 62.904 62.300 -0.770 0.000 1.086 449 V CB -1.185 29.818 31.823 -1.366 0.000 0.700 449 V HN 0.218 nan 8.190 nan 0.000 0.467 450 F N 0.924 120.660 119.950 -0.356 0.000 2.563 450 F HA 0.705 5.231 4.527 -0.002 0.000 0.316 450 F C 0.304 175.851 175.800 -0.420 0.000 1.076 450 F CA -0.245 57.573 58.000 -0.303 0.000 0.921 450 F CB 2.104 40.943 39.000 -0.269 0.000 1.209 450 F HN 0.024 nan 8.300 nan 0.000 0.462 451 T N -0.651 113.816 114.554 -0.143 0.000 2.932 451 T HA 0.882 5.231 4.350 -0.002 0.000 0.289 451 T C -1.138 173.427 174.700 -0.225 0.000 1.039 451 T CA -0.812 61.150 62.100 -0.231 0.000 1.024 451 T CB 1.786 70.537 68.868 -0.196 0.000 1.090 451 T HN 0.355 nan 8.240 nan 0.000 0.496 452 V N 1.370 121.144 119.914 -0.233 0.000 2.735 452 V HA 0.682 4.801 4.120 -0.002 0.000 0.310 452 V C -1.104 174.921 176.094 -0.115 0.000 1.061 452 V CA -0.745 61.445 62.300 -0.184 0.000 0.913 452 V CB 1.848 33.576 31.823 -0.158 0.000 1.005 452 V HN 1.176 nan 8.190 nan 0.000 0.428 453 D N 5.688 126.042 120.400 -0.077 0.000 2.602 453 D HA 0.790 5.429 4.640 -0.002 0.000 0.245 453 D C -3.050 173.244 176.300 -0.009 0.000 1.325 453 D CA -0.896 53.075 54.000 -0.048 0.000 0.952 453 D CB 3.246 44.016 40.800 -0.051 0.000 1.317 453 D HN 0.419 nan 8.370 nan 0.000 0.577 454 P HA 0.497 nan 4.420 nan 0.000 0.298 454 P C -1.702 175.636 177.300 0.063 0.000 1.136 454 P CA -0.905 62.234 63.100 0.066 0.000 1.205 454 P CB 1.960 33.765 31.700 0.175 0.000 1.620 455 K N 0.047 120.509 120.400 0.104 0.000 2.259 455 K HA 0.615 4.934 4.320 -0.002 0.000 0.249 455 K C -0.210 176.495 176.600 0.174 0.000 0.942 455 K CA -0.755 55.593 56.287 0.100 0.000 0.816 455 K CB 1.400 33.945 32.500 0.075 0.000 1.155 455 K HN 0.451 nan 8.250 nan 0.000 0.428 456 I N 1.669 122.341 120.570 0.169 0.000 2.331 456 I HA 0.105 4.274 4.170 -0.002 0.000 0.292 456 I C -0.203 176.015 176.117 0.168 0.000 0.998 456 I CA -0.396 61.052 61.300 0.246 0.000 1.267 456 I CB 1.129 39.270 38.000 0.235 0.000 1.386 456 I HN 0.375 nan 8.210 nan 0.000 0.476 457 D N 5.188 125.686 120.400 0.163 0.000 2.549 457 D HA 0.482 5.121 4.640 -0.002 0.000 0.251 457 D C 0.545 176.902 176.300 0.094 0.000 1.153 457 D CA 0.479 54.539 54.000 0.100 0.000 0.861 457 D CB 1.619 42.461 40.800 0.070 0.000 1.207 457 D HN 0.746 nan 8.370 nan 0.000 0.543 458 G N 4.768 113.607 108.800 0.066 0.000 2.660 458 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.321 458 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.321 458 G C 0.717 175.662 174.900 0.074 0.000 1.246 458 G CA 0.841 45.968 45.100 0.044 0.000 1.000 458 G HN 0.739 nan 8.290 nan 0.000 0.550 459 N N 2.007 120.756 118.700 0.083 0.000 2.276 459 N HA 0.482 5.221 4.740 -0.002 0.000 0.212 459 N C 0.512 176.162 175.510 0.235 0.000 1.127 459 N CA 1.181 54.317 53.050 0.144 0.000 0.834 459 N CB 0.452 38.985 38.487 0.077 0.000 1.014 459 N HN 1.165 nan 8.380 nan 0.000 0.491 460 G N -0.686 108.247 108.800 0.223 0.000 2.766 460 G HA2 0.678 4.637 3.960 -0.002 0.000 0.288 460 G HA3 0.678 4.637 3.960 -0.002 0.000 0.288 460 G C -1.628 173.408 174.900 0.228 0.000 1.408 460 G CA -1.056 44.102 45.100 0.096 0.000 0.852 460 G HN 0.234 nan 8.290 nan 0.000 0.487 461 F N -1.235 118.711 119.950 -0.008 0.000 2.645 461 F HA 0.882 5.408 4.527 -0.002 0.000 0.310 461 F C -0.391 175.401 175.800 -0.013 0.000 1.102 461 F CA -0.915 57.091 58.000 0.011 0.000 0.952 461 F CB 2.056 41.051 39.000 -0.010 0.000 1.326 461 F HN 0.769 nan 8.300 nan 0.000 0.456 462 T N -1.002 113.656 114.554 0.173 0.000 2.889 462 T HA 0.913 5.262 4.350 -0.002 0.000 0.315 462 T C -0.604 174.180 174.700 0.140 0.000 1.291 462 T CA -0.189 61.959 62.100 0.081 0.000 1.028 462 T CB 1.368 70.243 68.868 0.012 0.000 1.235 462 T HN 1.963 nan 8.240 nan 0.000 0.491 463 G N 1.171 110.033 108.800 0.104 0.000 2.485 463 G HA2 0.544 4.503 3.960 -0.002 0.000 0.182 463 G HA3 0.544 4.503 3.960 -0.002 0.000 0.182 463 G C -2.082 172.832 174.900 0.023 0.000 1.172 463 G CA -0.846 44.295 45.100 0.069 0.000 0.996 463 G HN 0.743 nan 8.290 nan 0.000 0.496 464 K N -0.060 120.330 120.400 -0.017 0.000 2.464 464 K HA 0.802 5.121 4.320 -0.002 0.000 0.253 464 K C -0.686 175.819 176.600 -0.158 0.000 0.933 464 K CA -0.406 55.836 56.287 -0.076 0.000 0.801 464 K CB 2.190 34.654 32.500 -0.059 0.000 1.271 464 K HN 0.982 nan 8.250 nan 0.000 0.430 465 A N 2.268 124.923 122.820 -0.275 0.000 2.340 465 A HA 0.785 5.104 4.320 -0.002 0.000 0.331 465 A C -0.633 176.843 177.584 -0.180 0.000 1.140 465 A CA -0.534 51.254 52.037 -0.416 0.000 0.801 465 A CB 0.881 19.228 19.000 -1.088 0.000 1.234 465 A HN 0.765 nan 8.150 nan 0.000 0.469 466 K N -0.353 120.026 120.400 -0.034 0.000 2.555 466 K HA 0.708 5.027 4.320 -0.002 0.000 0.279 466 K C -0.537 176.146 176.600 0.138 0.000 0.986 466 K CA -0.535 55.811 56.287 0.097 0.000 0.880 466 K CB 1.225 33.730 32.500 0.008 0.000 1.474 466 K HN 0.656 nan 8.250 nan 0.000 0.433 467 T N -1.666 112.946 114.554 0.095 0.000 2.862 467 T HA 0.334 4.683 4.350 -0.002 0.000 0.276 467 T C 0.657 175.323 174.700 -0.056 0.000 0.974 467 T CA -0.381 61.687 62.100 -0.054 0.000 0.966 467 T CB 1.020 69.871 68.868 -0.029 0.000 1.072 467 T HN 0.764 nan 8.240 nan 0.000 0.538 468 S N -0.012 115.640 115.700 -0.080 0.000 2.592 468 S HA -0.010 4.459 4.470 -0.002 0.000 0.256 468 S C 0.992 175.562 174.600 -0.051 0.000 1.369 468 S CA -0.128 58.033 58.200 -0.065 0.000 0.984 468 S CB -0.051 63.111 63.200 -0.064 0.000 0.919 468 S HN 0.828 nan 8.310 nan 0.000 0.576 469 D N 0.811 121.183 120.400 -0.046 0.000 2.117 469 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 469 D C 1.979 178.249 176.300 -0.050 0.000 0.987 469 D CA 1.644 55.617 54.000 -0.045 0.000 0.829 469 D CB -0.450 40.327 40.800 -0.038 0.000 0.961 469 D HN 0.728 nan 8.370 nan 0.000 0.460 470 A N 0.144 122.938 122.820 -0.043 0.000 2.167 470 A HA 0.353 4.672 4.320 -0.002 0.000 0.214 470 A C 1.356 178.908 177.584 -0.054 0.000 1.151 470 A CA 1.456 53.467 52.037 -0.043 0.000 0.735 470 A CB -0.478 18.506 19.000 -0.028 0.000 0.802 470 A HN 0.490 nan 8.150 nan 0.000 0.467 471 G N -1.052 107.718 108.800 -0.051 0.000 2.645 471 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.239 471 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.239 471 G C -0.151 174.766 174.900 0.028 0.000 1.331 471 G CA 0.069 45.132 45.100 -0.061 0.000 0.890 471 G HN 1.781 nan 8.290 nan 0.000 0.572 472 F N -2.082 117.762 119.950 -0.177 0.000 2.626 472 F HA 0.868 5.394 4.527 -0.002 0.000 0.311 472 F C 0.048 175.773 175.800 -0.125 0.000 1.088 472 F CA -0.881 57.022 58.000 -0.162 0.000 0.949 472 F CB 1.364 40.222 39.000 -0.235 0.000 1.322 472 F HN 1.420 nan 8.300 nan 0.000 0.461 473 A N 3.030 125.899 122.820 0.081 0.000 2.328 473 A HA 0.507 4.826 4.320 -0.002 0.000 0.284 473 A C 0.558 178.200 177.584 0.096 0.000 1.160 473 A CA -0.688 51.369 52.037 0.033 0.000 0.818 473 A CB 0.369 19.424 19.000 0.092 0.000 1.087 473 A HN 1.028 nan 8.150 nan 0.000 0.504 474 L N 0.675 121.917 121.223 0.032 0.000 2.156 474 L HA -0.008 4.330 4.340 -0.002 0.000 0.208 474 L C 0.352 177.424 176.870 0.335 0.000 1.095 474 L CA 0.877 55.817 54.840 0.167 0.000 0.770 474 L CB -0.046 42.075 42.059 0.104 0.000 0.914 474 L HN 0.675 nan 8.230 nan 0.000 0.439 475 D N -0.451 120.099 120.400 0.251 0.000 2.392 475 D HA 0.296 4.935 4.640 -0.002 0.000 0.228 475 D C 0.890 177.311 176.300 0.201 0.000 1.074 475 D CA 0.181 54.322 54.000 0.235 0.000 0.838 475 D CB 1.747 42.661 40.800 0.191 0.000 1.067 475 D HN 0.065 nan 8.370 nan 0.000 0.511 476 S N 1.944 117.779 115.700 0.226 0.000 2.555 476 S HA 0.063 4.532 4.470 -0.002 0.000 0.230 476 S C 1.623 176.296 174.600 0.123 0.000 0.978 476 S CA 1.007 59.319 58.200 0.187 0.000 0.934 476 S CB 0.022 63.350 63.200 0.214 0.000 0.766 476 S HN 0.505 nan 8.310 nan 0.000 0.533 477 G N -0.041 108.824 108.800 0.108 0.000 2.576 477 G HA2 0.348 4.307 3.960 -0.002 0.000 0.210 477 G HA3 0.348 4.307 3.960 -0.002 0.000 0.210 477 G C 0.521 175.452 174.900 0.052 0.000 1.143 477 G CA 0.379 45.522 45.100 0.072 0.000 0.819 477 G HN 0.426 nan 8.290 nan 0.000 0.534 478 S N -0.182 115.550 115.700 0.054 0.000 2.578 478 S HA 0.440 4.909 4.470 -0.002 0.000 0.283 478 S C 0.594 175.197 174.600 0.005 0.000 1.195 478 S CA -0.373 57.836 58.200 0.016 0.000 1.050 478 S CB 1.844 65.043 63.200 -0.001 0.000 1.012 478 S HN 0.069 nan 8.310 nan 0.000 0.511 479 S N 0.869 116.552 115.700 -0.028 0.000 2.614 479 S HA 0.113 4.582 4.470 -0.002 0.000 0.230 479 S C 1.686 176.231 174.600 -0.092 0.000 0.952 479 S CA -0.269 57.910 58.200 -0.034 0.000 0.949 479 S CB -0.291 62.894 63.200 -0.026 0.000 0.786 479 S HN 0.634 nan 8.310 nan 0.000 0.478 480 R N -0.210 120.188 120.500 -0.170 0.000 2.083 480 R HA -0.069 4.270 4.340 -0.002 0.000 0.237 480 R C -0.353 175.623 176.300 -0.541 0.000 1.137 480 R CA 1.476 57.327 56.100 -0.415 0.000 0.951 480 R CB 0.047 30.000 30.300 -0.578 0.000 0.851 480 R HN 0.410 nan 8.270 nan 0.000 0.434 481 Y N 0.009 120.304 120.300 -0.010 0.000 2.587 481 Y HA 0.293 4.842 4.550 -0.002 0.000 0.337 481 Y C -0.055 175.818 175.900 -0.045 0.000 1.065 481 Y CA -1.260 56.824 58.100 -0.027 0.000 1.126 481 Y CB 0.966 39.410 38.460 -0.028 0.000 1.279 481 Y HN -0.056 nan 8.280 nan 0.000 0.489 482 E N 1.111 121.385 120.200 0.123 0.000 2.418 482 E HA 0.001 4.349 4.350 -0.002 0.000 0.261 482 E C -0.729 175.852 176.600 -0.031 0.000 1.070 482 E CA -0.250 56.159 56.400 0.015 0.000 0.931 482 E CB 0.369 30.058 29.700 -0.018 0.000 0.954 482 E HN 0.447 nan 8.360 nan 0.000 0.439 483 N N 0.969 119.623 118.700 -0.077 0.000 2.454 483 N HA 0.001 4.740 4.740 -0.002 0.000 0.254 483 N C -0.413 174.941 175.510 -0.260 0.000 1.228 483 N CA -0.144 52.810 53.050 -0.160 0.000 0.900 483 N CB 0.588 38.997 38.487 -0.130 0.000 1.089 483 N HN 0.279 nan 8.380 nan 0.000 0.449 484 V N -0.481 119.178 119.914 -0.426 0.000 2.740 484 V HA 0.301 4.420 4.120 -0.002 0.000 0.303 484 V C 0.187 175.983 176.094 -0.497 0.000 1.054 484 V CA -0.096 61.898 62.300 -0.509 0.000 1.106 484 V CB 0.142 31.620 31.823 -0.575 0.000 0.957 484 V HN 0.482 nan 8.190 nan 0.000 0.486 485 K N 4.051 124.128 120.400 -0.539 0.000 2.371 485 K HA 0.739 5.058 4.320 -0.002 0.000 0.251 485 K C -1.625 174.603 176.600 -0.620 0.000 0.934 485 K CA -0.307 55.740 56.287 -0.400 0.000 0.798 485 K CB 2.369 34.719 32.500 -0.249 0.000 1.204 485 K HN 0.635 nan 8.250 nan 0.000 0.427 486 F N 0.915 120.843 119.950 -0.037 0.000 2.556 486 F HA 0.432 4.958 4.527 -0.002 0.000 0.314 486 F C -0.014 175.759 175.800 -0.045 0.000 1.106 486 F CA -0.744 57.252 58.000 -0.007 0.000 0.911 486 F CB 2.008 41.108 39.000 0.166 0.000 1.190 486 F HN 0.359 nan 8.300 nan 0.000 0.448 487 N N 1.276 120.020 118.700 0.072 0.000 2.262 487 N HA 0.216 4.955 4.740 -0.002 0.000 0.295 487 N C -1.264 174.220 175.510 -0.044 0.000 1.161 487 N CA -0.600 52.454 53.050 0.006 0.000 0.767 487 N CB 2.082 40.556 38.487 -0.023 0.000 1.499 487 N HN 0.615 nan 8.380 nan 0.000 0.476 488 D N 0.113 120.483 120.400 -0.050 0.000 2.837 488 D HA -0.132 4.507 4.640 -0.002 0.000 0.230 488 D C -0.601 175.646 176.300 -0.090 0.000 1.152 488 D CA 0.687 54.650 54.000 -0.060 0.000 0.736 488 D CB -0.989 39.786 40.800 -0.041 0.000 1.084 488 D HN 0.174 nan 8.370 nan 0.000 0.429 489 V N 0.322 120.162 119.914 -0.124 0.000 2.470 489 V HA 0.438 4.557 4.120 -0.002 0.000 0.276 489 V C 1.235 177.268 176.094 -0.101 0.000 1.040 489 V CA -0.252 61.964 62.300 -0.139 0.000 1.008 489 V CB 1.271 32.989 31.823 -0.176 0.000 0.990 489 V HN 0.378 nan 8.190 nan 0.000 0.477 490 A N 5.841 128.634 122.820 -0.044 0.000 2.520 490 A HA 0.491 4.810 4.320 -0.002 0.000 0.245 490 A C -0.191 177.409 177.584 0.027 0.000 1.072 490 A CA 0.004 52.030 52.037 -0.017 0.000 0.761 490 A CB 0.076 19.068 19.000 -0.013 0.000 1.004 490 A HN 0.731 nan 8.150 nan 0.000 0.499 491 V N 2.583 122.525 119.914 0.045 0.000 2.656 491 V HA 0.747 4.866 4.120 -0.002 0.000 0.307 491 V C 0.134 176.282 176.094 0.091 0.000 1.051 491 V CA 0.044 62.435 62.300 0.152 0.000 0.893 491 V CB 1.815 33.743 31.823 0.176 0.000 0.999 491 V HN 1.282 nan 8.190 nan 0.000 0.426 492 S N 2.087 117.799 115.700 0.021 0.000 2.579 492 S HA 1.015 5.484 4.470 -0.002 0.000 0.272 492 S C -0.424 173.876 174.600 -0.500 0.000 1.141 492 S CA -0.031 58.033 58.200 -0.228 0.000 0.843 492 S CB 2.317 65.427 63.200 -0.152 0.000 1.122 492 S HN 1.635 nan 8.310 nan 0.000 0.468 493 G N -0.508 107.658 108.800 -1.057 0.000 2.427 493 G HA2 0.753 4.712 3.960 -0.002 0.000 0.306 493 G HA3 0.753 4.712 3.960 -0.002 0.000 0.306 493 G C -0.526 173.675 174.900 -1.165 0.000 1.280 493 G CA -0.162 44.269 45.100 -1.116 0.000 0.837 493 G HN 1.550 nan 8.290 nan 0.000 0.482 494 G N -1.722 106.567 108.800 -0.851 0.000 2.687 494 G HA2 0.654 4.613 3.960 -0.002 0.000 0.291 494 G HA3 0.654 4.613 3.960 -0.002 0.000 0.291 494 G C -1.897 172.320 174.900 -1.140 0.000 1.420 494 G CA -0.756 43.881 45.100 -0.772 0.000 0.796 494 G HN 0.488 nan 8.290 nan 0.000 0.485 495 F N 0.133 119.732 119.950 -0.585 0.000 2.420 495 F HA 0.655 5.181 4.527 -0.002 0.000 0.342 495 F C -0.628 174.863 175.800 -0.514 0.000 1.113 495 F CA -0.369 57.354 58.000 -0.462 0.000 1.059 495 F CB 1.843 40.773 39.000 -0.117 0.000 1.128 495 F HN 0.218 nan 8.300 nan 0.000 0.475 496 Y N 0.768 121.185 120.300 0.195 0.000 2.499 496 Y HA 0.709 5.258 4.550 -0.002 0.000 0.347 496 Y C 0.511 176.417 175.900 0.010 0.000 0.987 496 Y CA -1.503 56.665 58.100 0.113 0.000 1.044 496 Y CB 1.667 40.215 38.460 0.147 0.000 1.245 496 Y HN 0.883 nan 8.280 nan 0.000 0.461 497 G N 2.274 111.052 108.800 -0.037 0.000 2.756 497 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.678 497 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.678 497 G C -2.449 172.208 174.900 -0.406 0.000 1.349 497 G CA -0.860 43.803 45.100 -0.729 0.000 0.847 497 G HN 0.435 nan 8.290 nan 0.000 0.548 498 P HA 0.046 nan 4.420 nan 0.000 0.223 498 P C 1.526 178.740 177.300 -0.144 0.000 1.151 498 P CA 2.534 65.505 63.100 -0.216 0.000 0.787 498 P CB 0.060 31.665 31.700 -0.158 0.000 0.788 499 T N -5.804 108.667 114.554 -0.138 0.000 3.170 499 T HA 0.601 4.950 4.350 -0.002 0.000 0.288 499 T C 0.898 175.531 174.700 -0.111 0.000 0.992 499 T CA 0.160 62.190 62.100 -0.118 0.000 0.909 499 T CB -0.456 68.361 68.868 -0.085 0.000 1.133 499 T HN 0.078 nan 8.240 nan 0.000 0.530 500 A N 0.544 123.337 122.820 -0.045 0.000 2.832 500 A HA -0.078 4.241 4.320 -0.002 0.000 0.280 500 A C 1.694 179.454 177.584 0.294 0.000 1.464 500 A CA 0.990 53.090 52.037 0.106 0.000 0.804 500 A CB -2.224 16.729 19.000 -0.077 0.000 1.020 500 A HN 1.552 nan 8.150 nan 0.000 0.563 501 A N -1.086 121.856 122.820 0.203 0.000 2.206 501 A HA 0.347 4.666 4.320 -0.002 0.000 0.211 501 A C 0.703 178.541 177.584 0.423 0.000 1.158 501 A CA 1.218 53.394 52.037 0.231 0.000 0.761 501 A CB -0.019 19.044 19.000 0.104 0.000 0.801 501 A HN 0.788 nan 8.150 nan 0.000 0.473 502 E N -0.605 119.868 120.200 0.455 0.000 2.266 502 E HA 0.557 4.906 4.350 -0.002 0.000 0.268 502 E C -1.317 175.474 176.600 0.319 0.000 0.879 502 E CA -0.914 55.760 56.400 0.457 0.000 0.762 502 E CB 2.010 31.975 29.700 0.443 0.000 1.199 502 E HN 0.310 nan 8.360 nan 0.000 0.422 503 L N -1.442 119.872 121.223 0.151 0.000 2.376 503 L HA 0.989 5.328 4.340 -0.002 0.000 0.258 503 L C -0.322 176.523 176.870 -0.041 0.000 1.013 503 L CA -0.498 54.188 54.840 -0.257 0.000 0.822 503 L CB 2.068 43.631 42.059 -0.827 0.000 1.388 503 L HN 0.588 nan 8.230 nan 0.000 0.413 504 G N -1.294 107.454 108.800 -0.086 0.000 2.623 504 G HA2 0.825 4.784 3.960 -0.002 0.000 0.290 504 G HA3 0.825 4.784 3.960 -0.002 0.000 0.290 504 G C -1.091 173.521 174.900 -0.480 0.000 1.437 504 G CA -0.199 44.808 45.100 -0.154 0.000 0.798 504 G HN 1.282 nan 8.290 nan 0.000 0.488 505 G N -1.021 107.040 108.800 -1.232 0.000 2.428 505 G HA2 0.723 4.682 3.960 -0.002 0.000 0.304 505 G HA3 0.723 4.682 3.960 -0.002 0.000 0.304 505 G C -1.580 172.741 174.900 -0.965 0.000 1.303 505 G CA 0.198 44.726 45.100 -0.954 0.000 0.825 505 G HN 1.289 nan 8.290 nan 0.000 0.484 506 Q N -1.290 118.332 119.800 -0.297 0.000 2.472 506 Q HA 0.720 5.059 4.340 -0.002 0.000 0.281 506 Q C -1.808 174.324 176.000 0.221 0.000 0.997 506 Q CA -1.059 54.690 55.803 -0.090 0.000 0.828 506 Q CB 2.491 31.160 28.738 -0.116 0.000 1.443 506 Q HN 1.355 nan 8.270 nan 0.000 0.390 507 F N -1.361 118.666 119.950 0.128 0.000 2.654 507 F HA 0.786 5.312 4.527 -0.002 0.000 0.308 507 F C -1.157 174.740 175.800 0.163 0.000 1.108 507 F CA -0.845 57.208 58.000 0.088 0.000 0.957 507 F CB 1.815 40.810 39.000 -0.009 0.000 1.309 507 F HN 0.802 nan 8.300 nan 0.000 0.446 508 H N -0.154 119.052 119.070 0.227 0.000 3.037 508 H HA 0.711 5.266 4.556 -0.002 0.000 0.355 508 H C -2.193 173.298 175.328 0.271 0.000 1.263 508 H CA -0.821 55.345 56.048 0.197 0.000 1.129 508 H CB 2.192 32.050 29.762 0.160 0.000 1.861 508 H HN 1.068 nan 8.280 nan 0.000 0.546 509 H N 0.388 119.551 119.070 0.155 0.000 3.068 509 H HA 0.475 5.030 4.556 -0.001 0.000 0.342 509 H C -1.687 173.698 175.328 0.095 0.000 1.284 509 H CA -0.606 55.497 56.048 0.091 0.000 1.181 509 H CB 2.042 31.859 29.762 0.092 0.000 1.898 509 H HN 0.833 nan 8.280 nan 0.000 0.540 510 K N 3.282 123.359 120.400 -0.538 0.000 2.553 510 K HA 0.600 4.919 4.320 -0.002 0.000 0.250 510 K C -1.652 174.723 176.600 -0.374 0.000 0.953 510 K CA -0.226 55.867 56.287 -0.324 0.000 0.800 510 K CB 1.354 33.790 32.500 -0.107 0.000 1.243 510 K HN 0.800 nan 8.250 nan 0.000 0.435 511 S N 1.180 116.780 115.700 -0.167 0.000 2.703 511 S HA 0.132 4.601 4.470 -0.002 0.000 0.273 511 S C 0.556 175.126 174.600 -0.050 0.000 1.178 511 S CA -0.706 57.447 58.200 -0.078 0.000 0.838 511 S CB 1.294 64.501 63.200 0.012 0.000 1.178 511 S HN 0.742 nan 8.310 nan 0.000 0.494 512 E N 0.591 120.769 120.200 -0.037 0.000 2.153 512 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 512 E C 0.417 176.974 176.600 -0.072 0.000 0.988 512 E CA 1.206 57.578 56.400 -0.047 0.000 0.811 512 E CB -0.354 29.325 29.700 -0.035 0.000 0.746 512 E HN 0.569 nan 8.360 nan 0.000 0.466 513 N N 0.391 119.044 118.700 -0.079 0.000 2.434 513 N HA 0.102 4.841 4.740 -0.002 0.000 0.196 513 N C 0.115 175.483 175.510 -0.237 0.000 1.183 513 N CA 0.950 53.910 53.050 -0.149 0.000 0.849 513 N CB 0.929 39.323 38.487 -0.156 0.000 0.992 513 N HN 0.267 nan 8.380 nan 0.000 0.460 514 G N -1.218 107.501 108.800 -0.135 0.000 2.375 514 G HA2 0.018 3.977 3.960 -0.002 0.000 0.663 514 G HA3 0.018 3.977 3.960 -0.002 0.000 0.663 514 G C -1.333 173.660 174.900 0.155 0.000 1.391 514 G CA -0.869 44.186 45.100 -0.075 0.000 0.949 514 G HN 0.045 nan 8.290 nan 0.000 0.646 515 S N -1.366 114.394 115.700 0.102 0.000 2.568 515 S HA 0.881 5.350 4.470 -0.002 0.000 0.293 515 S C -0.567 173.956 174.600 -0.128 0.000 1.089 515 S CA -0.282 57.751 58.200 -0.279 0.000 0.945 515 S CB 2.096 64.488 63.200 -1.348 0.000 1.077 515 S HN 1.894 nan 8.310 nan 0.000 0.485 516 V N 1.068 120.896 119.914 -0.144 0.000 3.012 516 V HA 0.918 5.037 4.120 -0.002 0.000 0.307 516 V C -0.709 175.616 176.094 0.386 0.000 1.166 516 V CA -0.162 62.215 62.300 0.128 0.000 0.974 516 V CB 1.973 33.716 31.823 -0.134 0.000 1.040 516 V HN 1.039 nan 8.190 nan 0.000 0.428 517 G N 3.595 112.632 108.800 0.396 0.000 2.687 517 G HA2 0.929 4.888 3.960 -0.002 0.000 0.301 517 G HA3 0.929 4.888 3.960 -0.002 0.000 0.301 517 G C -1.000 173.867 174.900 -0.055 0.000 1.416 517 G CA -0.121 45.086 45.100 0.178 0.000 1.005 517 G HN 1.597 nan 8.290 nan 0.000 0.509 518 A N 0.987 123.625 122.820 -0.304 0.000 2.488 518 A HA 0.827 5.146 4.320 -0.002 0.000 0.298 518 A C -0.647 176.754 177.584 -0.305 0.000 1.044 518 A CA -0.480 51.336 52.037 -0.369 0.000 0.693 518 A CB 1.683 20.109 19.000 -0.957 0.000 1.272 518 A HN 2.108 nan 8.150 nan 0.000 0.402 519 V N 0.055 119.893 119.914 -0.128 0.000 2.735 519 V HA 0.993 5.112 4.120 -0.002 0.000 0.310 519 V C -0.696 175.250 176.094 -0.247 0.000 1.061 519 V CA -0.910 61.255 62.300 -0.226 0.000 0.913 519 V CB 0.933 32.615 31.823 -0.234 0.000 1.005 519 V HN 1.454 nan 8.190 nan 0.000 0.428 520 F N 0.923 120.611 119.950 -0.436 0.000 2.626 520 F HA 1.078 5.604 4.527 -0.002 0.000 0.311 520 F C -0.025 175.392 175.800 -0.638 0.000 1.088 520 F CA -0.634 57.041 58.000 -0.543 0.000 0.949 520 F CB 1.738 40.730 39.000 -0.014 0.000 1.322 520 F HN 0.975 nan 8.300 nan 0.000 0.461 521 G N 0.054 108.709 108.800 -0.243 0.000 2.718 521 G HA2 0.842 4.801 3.960 -0.002 0.000 0.295 521 G HA3 0.842 4.801 3.960 -0.002 0.000 0.295 521 G C -2.314 172.845 174.900 0.433 0.000 1.421 521 G CA -0.605 44.604 45.100 0.182 0.000 0.902 521 G HN 1.408 nan 8.290 nan 0.000 0.501 522 A N 0.632 123.687 122.820 0.393 0.000 2.574 522 A HA 0.830 5.149 4.320 -0.002 0.000 0.297 522 A C -1.020 176.849 177.584 0.475 0.000 1.062 522 A CA -0.775 51.533 52.037 0.452 0.000 0.686 522 A CB 2.247 21.556 19.000 0.515 0.000 1.285 522 A HN 0.875 nan 8.150 nan 0.000 0.403 523 K N 1.277 121.929 120.400 0.421 0.000 2.182 523 K HA 0.448 4.767 4.320 -0.002 0.000 0.262 523 K C 0.080 176.752 176.600 0.121 0.000 0.957 523 K CA -0.347 56.133 56.287 0.322 0.000 0.842 523 K CB 1.266 33.912 32.500 0.244 0.000 1.099 523 K HN 0.773 nan 8.250 nan 0.000 0.438 524 Q N 2.526 122.194 119.800 -0.220 0.000 2.333 524 Q HA -0.038 4.301 4.340 -0.002 0.000 0.299 524 Q C -0.607 175.246 176.000 -0.245 0.000 1.067 524 Q CA 0.503 55.844 55.803 -0.770 0.000 0.943 524 Q CB 0.598 28.910 28.738 -0.711 0.000 1.233 524 Q HN 0.508 nan 8.270 nan 0.000 0.401 525 Q N 1.437 121.119 119.800 -0.197 0.000 2.297 525 Q HA 0.573 4.912 4.340 -0.002 0.000 0.268 525 Q C -1.177 174.897 176.000 0.123 0.000 1.045 525 Q CA -0.598 55.205 55.803 -0.000 0.000 0.861 525 Q CB 2.195 30.890 28.738 -0.070 0.000 1.344 525 Q HN 0.521 nan 8.270 nan 0.000 0.452 526 V N 0.904 120.936 119.914 0.197 0.000 2.823 526 V HA 0.438 4.557 4.120 -0.002 0.000 0.312 526 V C -0.443 175.795 176.094 0.240 0.000 1.072 526 V CA -0.714 61.712 62.300 0.211 0.000 0.937 526 V CB 1.985 33.890 31.823 0.137 0.000 1.013 526 V HN 0.782 nan 8.190 nan 0.000 0.430 527 K N 4.834 125.331 120.400 0.161 0.000 2.233 527 K HA 0.463 4.782 4.320 -0.002 0.000 0.239 527 K C -0.121 176.470 176.600 -0.015 0.000 1.064 527 K CA -0.573 55.708 56.287 -0.011 0.000 0.884 527 K CB 0.227 32.666 32.500 -0.102 0.000 1.166 527 K HN 0.668 nan 8.250 nan 0.000 0.512 528 K N 0.000 120.358 120.400 -0.069 0.000 2.780 528 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 528 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 528 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 528 K HN 0.000 nan 8.250 nan 0.000 0.543