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 3b43_1_A DATA FIRST_RESID -2 DATA SEQUENCE AMEPPYFIEP LEHVEAAIGE PITLQCKVDG TPEIRIAWYK EHTKLRSAPA DATA SEQUENCE YKMQFKNNVA SLVINKVDHS DVGEYTCKAE NSVGAVASSA VLVIKERKLP DATA SEQUENCE PSFARKLKDV HETLGFPVAF ECRINGSEPL QVSWYKDGEL LKDDANLQTS DATA SEQUENCE FIHNVATLQI LQTDQSHVGQ YNCSASNPLG TASSSAKLTL SEHEVPPFFD DATA SEQUENCE LKPVSVDLAL GESGTFKCHV TGTAPIKITW AKDNREIRPG GNYKMTLVEN DATA SEQUENCE TATLTVLKVT KGDAGQYTCY ASNVAGKDSC SAQLGVQEPP RFIKKLEPSR DATA SEQUENCE IVKQDEHTRY ECKIGGSPEI KVLWYKDETE IQESSKFRMS FVESVAVLEM DATA SEQUENCE YNLSVEDSGD YTCEAHNAAG SASSSTSLKV KEPPVFRKKP HPVETLKGAD DATA SEQUENCE VHLEcELQGT PPFQVSWHKD KRELRSGKKY KIMSENFLTS IHILNVDSAD DATA SEQUENCE IGEYQCKASN DVGSDTcVGS ITLKAPPRFV KKLSDISTVV GEEVQLQATI DATA SEQUENCE EGAEPISVAW FKDKGEIVRE SDNIWISYSE NIATLQFSRA EPANAGKYTC DATA SEQUENCE QIKNEAGTQE CFATLSVLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.592 177.584 0.014 0.000 1.274 -2 A CA 0.000 52.055 52.037 0.031 0.000 0.836 -2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 -1 M N 3.011 122.617 119.600 0.010 0.000 2.167 -1 M HA 0.619 5.102 4.480 0.006 0.000 0.333 -1 M C -0.798 175.511 176.300 0.014 0.000 1.030 -1 M CA 0.092 55.401 55.300 0.016 0.000 0.963 -1 M CB 0.981 33.587 32.600 0.010 0.000 1.589 -1 M HN 0.782 nan 8.290 nan 0.000 0.431 0 E N 4.875 125.093 120.200 0.031 0.000 2.378 0 E HA 0.642 4.995 4.350 0.006 0.000 0.265 0 E C -2.748 173.873 176.600 0.036 0.000 0.932 0 E CA -2.055 54.365 56.400 0.033 0.000 0.795 0 E CB 1.767 31.504 29.700 0.062 0.000 1.296 0 E HN 0.418 nan 8.360 nan 0.000 0.438 1 P HA 0.186 nan 4.420 nan 0.000 0.282 1 P C -2.498 174.829 177.300 0.045 0.000 1.249 1 P CA -1.473 61.634 63.100 0.011 0.000 0.806 1 P CB -0.027 31.668 31.700 -0.008 0.000 0.984 2 P HA 0.007 nan 4.420 nan 0.000 0.271 2 P C -1.079 176.202 177.300 -0.030 0.000 1.233 2 P CA 0.627 63.681 63.100 -0.078 0.000 0.795 2 P CB 0.056 31.628 31.700 -0.214 0.000 0.936 3 Y N -3.320 116.815 120.300 -0.275 0.000 2.656 3 Y HA 0.630 5.184 4.550 0.006 0.000 0.334 3 Y C -1.557 174.161 175.900 -0.303 0.000 1.179 3 Y CA -1.546 56.382 58.100 -0.288 0.000 1.050 3 Y CB 0.400 38.797 38.460 -0.105 0.000 1.308 3 Y HN -0.011 nan 8.280 nan 0.000 0.456 4 F N 2.872 122.886 119.950 0.106 0.000 2.404 4 F HA 0.471 5.002 4.527 0.006 0.000 0.358 4 F C 0.995 176.848 175.800 0.089 0.000 1.120 4 F CA -0.819 57.195 58.000 0.023 0.000 1.144 4 F CB 0.991 40.010 39.000 0.031 0.000 1.133 4 F HN 0.570 nan 8.300 nan 0.000 0.495 5 I N 0.933 121.621 120.570 0.196 0.000 2.193 5 I HA -0.077 4.097 4.170 0.006 0.000 0.240 5 I C 0.323 176.538 176.117 0.163 0.000 1.084 5 I CA 1.130 62.533 61.300 0.171 0.000 1.365 5 I CB -0.069 37.984 38.000 0.089 0.000 1.064 5 I HN 0.451 nan 8.210 nan 0.000 0.410 6 E N 1.781 122.076 120.200 0.158 0.000 2.191 6 E HA 0.314 4.668 4.350 0.006 0.000 0.263 6 E C -2.372 174.250 176.600 0.036 0.000 0.881 6 E CA -2.056 54.401 56.400 0.095 0.000 0.757 6 E CB 2.052 31.797 29.700 0.075 0.000 1.147 6 E HN 0.022 nan 8.360 nan 0.000 0.414 7 P HA 0.145 nan 4.420 nan 0.000 0.278 7 P C -0.161 176.975 177.300 -0.273 0.000 1.266 7 P CA -0.572 62.277 63.100 -0.419 0.000 0.807 7 P CB 1.111 32.626 31.700 -0.308 0.000 1.094 8 L N 0.818 121.832 121.223 -0.347 0.000 2.485 8 L HA 0.068 4.412 4.340 0.006 0.000 0.275 8 L C 0.979 177.812 176.870 -0.060 0.000 1.207 8 L CA 0.940 55.708 54.840 -0.120 0.000 0.855 8 L CB -0.203 41.816 42.059 -0.068 0.000 1.114 8 L HN 0.446 nan 8.230 nan 0.000 0.485 9 E N 0.930 121.128 120.200 -0.003 0.000 2.336 9 E HA 0.230 4.583 4.350 0.006 0.000 0.267 9 E C -0.651 175.986 176.600 0.061 0.000 0.906 9 E CA -0.833 55.587 56.400 0.033 0.000 0.781 9 E CB 1.636 31.356 29.700 0.034 0.000 1.261 9 E HN 0.454 nan 8.360 nan 0.000 0.436 10 H N 1.817 120.891 119.070 0.007 0.000 3.034 10 H HA 0.065 4.623 4.556 0.004 0.000 0.324 10 H C -1.196 174.135 175.328 0.004 0.000 1.015 10 H CA 0.613 56.670 56.048 0.014 0.000 1.429 10 H CB 0.389 30.161 29.762 0.016 0.000 1.429 10 H HN 0.098 nan 8.280 nan 0.000 0.585 11 V N 5.871 125.472 119.914 -0.522 0.000 2.735 11 V HA 0.171 4.294 4.120 0.006 0.000 0.310 11 V C -0.517 175.312 176.094 -0.441 0.000 1.061 11 V CA -0.690 61.394 62.300 -0.359 0.000 0.913 11 V CB 2.105 33.804 31.823 -0.206 0.000 1.005 11 V HN 0.828 nan 8.190 nan 0.000 0.428 12 E N 3.546 123.621 120.200 -0.208 0.000 2.113 12 E HA 0.674 5.027 4.350 0.006 0.000 0.273 12 E C -0.561 175.998 176.600 -0.068 0.000 0.924 12 E CA -0.371 55.967 56.400 -0.103 0.000 0.764 12 E CB 1.871 31.574 29.700 0.005 0.000 1.104 12 E HN 0.776 nan 8.360 nan 0.000 0.406 13 A N 2.375 125.156 122.820 -0.064 0.000 2.324 13 A HA 0.736 5.060 4.320 0.006 0.000 0.330 13 A C -0.315 177.254 177.584 -0.024 0.000 1.165 13 A CA -0.581 51.426 52.037 -0.050 0.000 0.813 13 A CB 1.257 20.218 19.000 -0.065 0.000 1.197 13 A HN 0.650 nan 8.150 nan 0.000 0.484 14 A N 2.006 124.813 122.820 -0.020 0.000 2.363 14 A HA 0.568 4.892 4.320 0.006 0.000 0.270 14 A C 0.361 177.939 177.584 -0.009 0.000 1.121 14 A CA -0.510 51.522 52.037 -0.009 0.000 0.800 14 A CB -0.384 18.611 19.000 -0.008 0.000 1.052 14 A HN 0.986 nan 8.150 nan 0.000 0.493 15 I N 0.518 121.088 120.570 0.001 0.000 2.752 15 I HA 0.431 4.604 4.170 0.006 0.000 0.287 15 I C 1.374 177.490 176.117 -0.003 0.000 1.188 15 I CA 0.619 61.921 61.300 0.005 0.000 1.427 15 I CB -0.032 37.979 38.000 0.018 0.000 1.365 15 I HN 1.053 nan 8.210 nan 0.000 0.585 16 G N 3.073 111.869 108.800 -0.007 0.000 2.205 16 G HA2 -0.236 3.728 3.960 0.006 0.000 0.261 16 G HA3 -0.236 3.728 3.960 0.006 0.000 0.261 16 G C -0.003 174.883 174.900 -0.023 0.000 0.980 16 G CA 0.074 45.167 45.100 -0.013 0.000 0.632 16 G HN 0.784 nan 8.290 nan 0.000 0.533 17 E N 1.412 121.596 120.200 -0.026 0.000 2.227 17 E HA 0.459 4.812 4.350 0.006 0.000 0.268 17 E C -2.605 173.968 176.600 -0.045 0.000 0.907 17 E CA -2.200 54.181 56.400 -0.032 0.000 0.786 17 E CB 2.536 32.221 29.700 -0.025 0.000 1.191 17 E HN 0.151 nan 8.360 nan 0.000 0.411 18 P HA 0.080 nan 4.420 nan 0.000 0.271 18 P C -0.818 176.442 177.300 -0.068 0.000 1.220 18 P CA -0.133 62.927 63.100 -0.066 0.000 0.768 18 P CB 0.782 32.445 31.700 -0.062 0.000 0.848 19 I N 2.624 123.143 120.570 -0.086 0.000 2.947 19 I HA 0.549 4.722 4.170 0.006 0.000 0.314 19 I C -0.242 175.808 176.117 -0.111 0.000 1.028 19 I CA -0.790 60.453 61.300 -0.095 0.000 1.077 19 I CB 2.058 39.988 38.000 -0.116 0.000 1.274 19 I HN 0.301 nan 8.210 nan 0.000 0.485 20 T N 5.433 119.921 114.554 -0.110 0.000 2.965 20 T HA 0.626 4.979 4.350 0.006 0.000 0.306 20 T C -1.084 173.546 174.700 -0.117 0.000 0.991 20 T CA -0.414 61.617 62.100 -0.116 0.000 1.001 20 T CB 0.093 68.917 68.868 -0.073 0.000 0.984 20 T HN 0.295 nan 8.240 nan 0.000 0.446 21 L N 4.742 125.861 121.223 -0.175 0.000 2.399 21 L HA 0.815 5.158 4.340 0.006 0.000 0.265 21 L C 0.208 177.088 176.870 0.016 0.000 1.089 21 L CA -0.157 54.614 54.840 -0.114 0.000 0.802 21 L CB 1.508 43.451 42.059 -0.194 0.000 1.180 21 L HN 0.836 nan 8.230 nan 0.000 0.454 22 Q N 0.450 120.343 119.800 0.156 0.000 2.829 22 Q HA 0.740 5.084 4.340 0.006 0.000 0.296 22 Q C -1.594 174.530 176.000 0.208 0.000 0.893 22 Q CA -1.170 54.795 55.803 0.270 0.000 0.772 22 Q CB 1.577 30.416 28.738 0.169 0.000 1.489 22 Q HN 0.737 nan 8.270 nan 0.000 0.420 23 C N -1.497 117.935 119.300 0.221 0.000 3.284 23 C HA 0.788 5.252 4.460 0.006 0.000 0.338 23 C C -1.346 173.778 174.990 0.223 0.000 1.237 23 C CA -0.937 58.169 59.018 0.146 0.000 1.276 23 C CB 1.561 29.314 27.740 0.022 0.000 1.601 23 C HN 0.901 nan 8.230 nan 0.000 0.494 24 K N 1.346 121.872 120.400 0.209 0.000 2.138 24 K HA 0.810 5.134 4.320 0.006 0.000 0.263 24 K C -1.129 175.591 176.600 0.199 0.000 0.965 24 K CA -0.434 55.967 56.287 0.190 0.000 0.868 24 K CB 2.024 34.591 32.500 0.112 0.000 1.083 24 K HN 0.718 nan 8.250 nan 0.000 0.443 25 V N 1.791 121.769 119.914 0.107 0.000 2.569 25 V HA 0.253 4.377 4.120 0.006 0.000 0.301 25 V C -0.527 175.446 176.094 -0.201 0.000 1.044 25 V CA -1.100 61.136 62.300 -0.108 0.000 0.874 25 V CB 1.724 33.465 31.823 -0.137 0.000 1.002 25 V HN 0.736 nan 8.190 nan 0.000 0.424 26 D N 1.603 121.654 120.400 -0.581 0.000 2.442 26 D HA 0.873 5.517 4.640 0.006 0.000 0.254 26 D C 0.285 176.281 176.300 -0.508 0.000 1.069 26 D CA 0.955 54.636 54.000 -0.532 0.000 1.017 26 D CB 2.411 42.874 40.800 -0.561 0.000 1.172 26 D HN 1.073 nan 8.370 nan 0.000 0.561 27 G N -0.606 108.123 108.800 -0.120 0.000 2.353 27 G HA2 -0.029 3.934 3.960 0.006 0.000 0.424 27 G HA3 -0.029 3.934 3.960 0.006 0.000 0.424 27 G C -0.756 174.173 174.900 0.048 0.000 1.320 27 G CA -0.684 44.455 45.100 0.066 0.000 0.995 27 G HN 0.412 nan 8.290 nan 0.000 0.580 28 T N 3.401 117.988 114.554 0.056 0.000 2.849 28 T HA 0.351 4.704 4.350 0.006 0.000 0.289 28 T C -1.773 172.944 174.700 0.028 0.000 1.010 28 T CA 0.603 62.725 62.100 0.036 0.000 1.161 28 T CB 0.342 69.226 68.868 0.027 0.000 0.989 28 T HN 0.469 nan 8.240 nan 0.000 0.523 29 P HA -0.035 nan 4.420 nan 0.000 0.266 29 P C 0.154 177.474 177.300 0.034 0.000 1.180 29 P CA 0.509 63.630 63.100 0.034 0.000 0.765 29 P CB 0.295 32.010 31.700 0.025 0.000 0.806 30 E N -0.160 120.071 120.200 0.050 0.000 2.309 30 E HA -0.149 4.205 4.350 0.006 0.000 0.250 30 E C -0.504 176.113 176.600 0.028 0.000 1.120 30 E CA 0.601 57.027 56.400 0.044 0.000 0.730 30 E CB -1.937 27.777 29.700 0.024 0.000 1.271 30 E HN 0.425 nan 8.360 nan 0.000 0.396 31 I N 0.756 121.357 120.570 0.052 0.000 2.342 31 I HA 0.320 4.493 4.170 0.006 0.000 0.291 31 I C 0.789 176.834 176.117 -0.120 0.000 1.010 31 I CA -0.344 60.937 61.300 -0.032 0.000 1.308 31 I CB 0.903 38.888 38.000 -0.025 0.000 1.400 31 I HN -0.117 nan 8.210 nan 0.000 0.488 32 R N 6.577 126.976 120.500 -0.168 0.000 2.437 32 R HA 0.625 4.968 4.340 0.006 0.000 0.310 32 R C -0.733 175.410 176.300 -0.263 0.000 0.955 32 R CA -0.695 55.290 56.100 -0.191 0.000 0.851 32 R CB 2.147 32.393 30.300 -0.089 0.000 1.161 32 R HN 0.644 nan 8.270 nan 0.000 0.446 33 I N -0.644 119.722 120.570 -0.339 0.000 2.392 33 I HA 0.828 5.002 4.170 0.006 0.000 0.295 33 I C -0.424 175.562 176.117 -0.219 0.000 0.985 33 I CA -0.629 60.460 61.300 -0.351 0.000 1.221 33 I CB 2.090 39.786 38.000 -0.507 0.000 1.366 33 I HN 0.571 nan 8.210 nan 0.000 0.467 34 A N 5.251 127.945 122.820 -0.211 0.000 2.365 34 A HA 0.766 5.090 4.320 0.006 0.000 0.318 34 A C -1.661 175.783 177.584 -0.234 0.000 1.091 34 A CA -0.519 51.420 52.037 -0.164 0.000 0.763 34 A CB 0.635 19.569 19.000 -0.109 0.000 1.248 34 A HN 0.816 nan 8.150 nan 0.000 0.442 35 W N 0.147 121.296 121.300 -0.251 0.000 2.578 35 W HA 0.730 5.394 4.660 0.005 0.000 0.353 35 W C -0.785 175.491 176.519 -0.404 0.000 1.088 35 W CA 0.204 57.476 57.345 -0.123 0.000 1.235 35 W CB 1.206 30.614 29.460 -0.087 0.000 1.362 35 W HN 0.632 nan 8.180 nan 0.000 0.592 36 Y N -0.099 120.313 120.300 0.186 0.000 2.655 36 Y HA 0.341 4.894 4.550 0.005 0.000 0.336 36 Y C -0.282 175.566 175.900 -0.086 0.000 1.154 36 Y CA -1.758 56.352 58.100 0.016 0.000 1.055 36 Y CB 1.764 40.220 38.460 -0.008 0.000 1.295 36 Y HN 0.150 nan 8.280 nan 0.000 0.465 37 K N 1.588 121.997 120.400 0.015 0.000 2.655 37 K HA 0.240 4.564 4.320 0.006 0.000 0.213 37 K C 0.394 177.003 176.600 0.014 0.000 1.126 37 K CA 0.082 56.295 56.287 -0.125 0.000 1.076 37 K CB -0.102 32.272 32.500 -0.210 0.000 1.644 37 K HN 0.646 nan 8.250 nan 0.000 0.523 38 E N -0.393 119.839 120.200 0.054 0.000 3.432 38 E HA -0.426 3.927 4.350 0.006 0.000 0.197 38 E C 0.647 177.294 176.600 0.079 0.000 1.070 38 E CA 2.426 58.847 56.400 0.034 0.000 1.936 38 E CB -0.716 28.989 29.700 0.010 0.000 1.801 38 E HN 0.710 nan 8.360 nan 0.000 0.324 39 H N 1.263 120.335 119.070 0.004 0.000 2.602 39 H HA 0.115 4.674 4.556 0.005 0.000 0.285 39 H C -0.372 174.979 175.328 0.038 0.000 1.093 39 H CA 1.597 57.652 56.048 0.013 0.000 1.201 39 H CB -0.081 29.680 29.762 -0.002 0.000 1.294 39 H HN 0.140 nan 8.280 nan 0.000 0.633 40 T N -1.123 113.426 114.554 -0.008 0.000 3.168 40 T HA 0.122 4.476 4.350 0.006 0.000 0.373 40 T C -1.730 173.023 174.700 0.088 0.000 1.681 40 T CA -1.129 60.949 62.100 -0.037 0.000 1.135 40 T CB 0.705 69.520 68.868 -0.088 0.000 1.477 40 T HN 0.335 nan 8.240 nan 0.000 0.480 41 K N 4.192 124.570 120.400 -0.037 0.000 2.172 41 K HA 0.528 4.851 4.320 0.006 0.000 0.276 41 K C -0.264 176.143 176.600 -0.321 0.000 1.013 41 K CA -0.907 55.136 56.287 -0.408 0.000 0.913 41 K CB 0.562 32.806 32.500 -0.427 0.000 1.055 41 K HN 0.446 nan 8.250 nan 0.000 0.461 42 L N 4.825 125.819 121.223 -0.382 0.000 2.367 42 L HA 0.261 4.604 4.340 0.006 0.000 0.275 42 L C 0.464 177.190 176.870 -0.242 0.000 1.129 42 L CA 0.207 54.848 54.840 -0.332 0.000 0.839 42 L CB 0.788 42.588 42.059 -0.432 0.000 1.133 42 L HN 0.675 nan 8.230 nan 0.000 0.453 43 R N 1.711 122.110 120.500 -0.168 0.000 2.604 43 R HA 0.353 4.697 4.340 0.006 0.000 0.287 43 R C -0.175 176.111 176.300 -0.023 0.000 0.970 43 R CA -0.598 55.454 56.100 -0.080 0.000 0.946 43 R CB 1.729 32.002 30.300 -0.045 0.000 1.127 43 R HN 0.537 nan 8.270 nan 0.000 0.473 44 S N 0.140 115.844 115.700 0.008 0.000 2.593 44 S HA 0.644 5.117 4.470 0.006 0.000 0.269 44 S C -0.427 174.219 174.600 0.078 0.000 1.334 44 S CA 0.296 58.531 58.200 0.058 0.000 1.015 44 S CB 0.557 63.782 63.200 0.041 0.000 0.912 44 S HN 0.692 nan 8.310 nan 0.000 0.541 45 A N 3.700 126.578 122.820 0.097 0.000 2.410 45 A HA 0.594 4.917 4.320 0.006 0.000 0.300 45 A C -2.491 175.107 177.584 0.024 0.000 1.077 45 A CA -0.883 51.194 52.037 0.066 0.000 0.610 45 A CB -0.491 18.568 19.000 0.099 0.000 1.371 45 A HN 0.490 nan 8.150 nan 0.000 0.510 46 P HA -0.164 nan 4.420 nan 0.000 0.216 46 P C 1.546 178.790 177.300 -0.094 0.000 1.154 46 P CA 3.018 66.092 63.100 -0.043 0.000 0.865 46 P CB 0.082 31.756 31.700 -0.044 0.000 0.789 47 A N -3.048 119.673 122.820 -0.165 0.000 1.975 47 A HA -0.023 4.300 4.320 0.006 0.000 0.215 47 A C 0.478 177.789 177.584 -0.454 0.000 1.170 47 A CA 0.805 52.626 52.037 -0.360 0.000 0.656 47 A CB -0.812 17.860 19.000 -0.546 0.000 0.821 47 A HN 0.114 nan 8.150 nan 0.000 0.449 48 Y N -0.510 119.755 120.300 -0.059 0.000 2.341 48 Y HA 0.589 5.142 4.550 0.005 0.000 0.337 48 Y C 0.130 175.976 175.900 -0.089 0.000 1.014 48 Y CA -0.707 57.340 58.100 -0.088 0.000 1.111 48 Y CB 1.379 39.786 38.460 -0.088 0.000 1.194 48 Y HN -0.009 nan 8.280 nan 0.000 0.462 49 K N 4.873 125.298 120.400 0.042 0.000 2.616 49 K HA 0.482 4.805 4.320 0.006 0.000 0.241 49 K C -1.386 175.187 176.600 -0.045 0.000 0.961 49 K CA -0.387 55.897 56.287 -0.005 0.000 0.942 49 K CB 0.601 33.087 32.500 -0.025 0.000 1.153 49 K HN 0.659 nan 8.250 nan 0.000 0.452 50 M N 1.572 121.155 119.600 -0.027 0.000 2.268 50 M HA 0.468 4.952 4.480 0.006 0.000 0.344 50 M C -0.570 175.782 176.300 0.086 0.000 1.106 50 M CA -0.781 54.499 55.300 -0.033 0.000 1.010 50 M CB 1.852 34.426 32.600 -0.042 0.000 1.649 50 M HN 0.308 nan 8.290 nan 0.000 0.443 51 Q N 1.346 121.233 119.800 0.145 0.000 2.587 51 Q HA 0.674 5.018 4.340 0.006 0.000 0.293 51 Q C -1.775 174.434 176.000 0.348 0.000 1.083 51 Q CA -0.742 55.175 55.803 0.191 0.000 0.792 51 Q CB 3.175 31.983 28.738 0.117 0.000 1.484 51 Q HN 0.745 nan 8.270 nan 0.000 0.446 52 F N 0.939 120.945 119.950 0.094 0.000 2.753 52 F HA 0.361 4.891 4.527 0.005 0.000 0.379 52 F C -1.142 174.689 175.800 0.051 0.000 1.419 52 F CA -0.313 57.739 58.000 0.087 0.000 1.113 52 F CB 0.321 39.372 39.000 0.084 0.000 2.071 52 F HN 0.232 nan 8.300 nan 0.000 0.563 53 K N 1.432 121.755 120.400 -0.128 0.000 2.098 53 K HA 0.316 4.640 4.320 0.006 0.000 0.244 53 K C 0.718 177.123 176.600 -0.326 0.000 1.014 53 K CA -0.457 55.700 56.287 -0.216 0.000 0.917 53 K CB 0.550 32.998 32.500 -0.086 0.000 1.072 53 K HN 0.423 nan 8.250 nan 0.000 0.477 54 N N 0.751 119.289 118.700 -0.269 0.000 1.165 54 N HA -0.317 4.426 4.740 0.006 0.000 0.104 54 N C 0.059 175.319 175.510 -0.417 0.000 0.736 54 N CA 1.651 54.553 53.050 -0.248 0.000 0.825 54 N CB -0.724 37.686 38.487 -0.128 0.000 1.022 54 N HN 0.725 nan 8.380 nan 0.000 0.678 55 N N -0.644 117.919 118.700 -0.229 0.000 2.235 55 N HA 0.226 4.970 4.740 0.006 0.000 0.209 55 N C -0.537 175.026 175.510 0.089 0.000 1.122 55 N CA -0.180 52.786 53.050 -0.139 0.000 0.845 55 N CB 0.960 39.421 38.487 -0.042 0.000 1.004 55 N HN 0.254 nan 8.380 nan 0.000 0.499 56 V N 0.905 120.841 119.914 0.038 0.000 2.394 56 V HA 0.737 4.860 4.120 0.006 0.000 0.282 56 V C -0.564 175.764 176.094 0.391 0.000 1.031 56 V CA -0.610 61.809 62.300 0.199 0.000 0.881 56 V CB 0.802 32.692 31.823 0.111 0.000 0.982 56 V HN 0.063 nan 8.190 nan 0.000 0.451 57 A N 5.512 128.629 122.820 0.495 0.000 2.305 57 A HA 0.880 5.203 4.320 0.006 0.000 0.322 57 A C 0.021 177.952 177.584 0.578 0.000 1.187 57 A CA 0.022 52.406 52.037 0.578 0.000 0.825 57 A CB 1.281 20.495 19.000 0.356 0.000 1.164 57 A HN 1.668 nan 8.150 nan 0.000 0.498 58 S N 2.074 118.077 115.700 0.506 0.000 2.575 58 S HA 0.583 5.057 4.470 0.006 0.000 0.278 58 S C -1.108 173.384 174.600 -0.180 0.000 1.139 58 S CA -0.617 57.710 58.200 0.212 0.000 0.954 58 S CB 1.153 64.415 63.200 0.104 0.000 1.054 58 S HN 1.146 nan 8.310 nan 0.000 0.483 59 L N 3.653 124.444 121.223 -0.720 0.000 2.289 59 L HA 0.737 5.080 4.340 0.006 0.000 0.285 59 L C -1.081 175.557 176.870 -0.387 0.000 1.049 59 L CA -0.349 53.974 54.840 -0.862 0.000 0.804 59 L CB 1.468 42.685 42.059 -1.402 0.000 1.195 59 L HN 0.675 nan 8.230 nan 0.000 0.428 60 V N 7.168 126.948 119.914 -0.224 0.000 2.304 60 V HA 0.358 4.482 4.120 0.006 0.000 0.278 60 V C 0.228 176.262 176.094 -0.100 0.000 1.018 60 V CA -0.476 61.743 62.300 -0.135 0.000 0.814 60 V CB 1.043 32.812 31.823 -0.091 0.000 1.021 60 V HN 0.589 nan 8.190 nan 0.000 0.440 61 I N 4.299 124.801 120.570 -0.112 0.000 2.421 61 I HA 0.167 4.340 4.170 0.006 0.000 0.291 61 I C 1.272 177.303 176.117 -0.142 0.000 1.089 61 I CA 0.195 61.412 61.300 -0.138 0.000 1.354 61 I CB 0.358 38.293 38.000 -0.107 0.000 1.413 61 I HN 0.630 nan 8.210 nan 0.000 0.513 62 N N 4.886 123.485 118.700 -0.168 0.000 2.381 62 N HA -0.093 4.650 4.740 0.006 0.000 0.182 62 N C 0.309 175.756 175.510 -0.104 0.000 1.025 62 N CA 0.892 53.869 53.050 -0.122 0.000 0.888 62 N CB 0.200 38.615 38.487 -0.120 0.000 0.965 62 N HN 0.500 nan 8.380 nan 0.000 0.438 63 K N 0.409 120.738 120.400 -0.119 0.000 2.587 63 K HA 0.186 4.509 4.320 0.006 0.000 0.256 63 K C -1.736 174.812 176.600 -0.087 0.000 0.974 63 K CA -0.366 55.869 56.287 -0.087 0.000 0.855 63 K CB 1.414 33.871 32.500 -0.072 0.000 1.292 63 K HN -0.280 nan 8.250 nan 0.000 0.444 64 V N 3.744 123.621 119.914 -0.062 0.000 2.614 64 V HA 0.219 4.343 4.120 0.006 0.000 0.291 64 V C -0.161 175.919 176.094 -0.023 0.000 1.049 64 V CA 0.340 62.613 62.300 -0.045 0.000 1.038 64 V CB 0.990 32.792 31.823 -0.034 0.000 0.980 64 V HN 0.974 nan 8.190 nan 0.000 0.481 65 D N 0.870 121.258 120.400 -0.020 0.000 2.579 65 D HA 0.269 4.912 4.640 0.006 0.000 0.257 65 D C 0.962 177.261 176.300 -0.002 0.000 1.176 65 D CA -0.594 53.412 54.000 0.011 0.000 0.914 65 D CB 0.680 41.481 40.800 0.002 0.000 1.431 65 D HN 0.582 nan 8.370 nan 0.000 0.454 66 H N -0.162 118.919 119.070 0.018 0.000 2.492 66 H HA -0.167 4.392 4.556 0.005 0.000 0.296 66 H C 1.206 176.559 175.328 0.042 0.000 1.095 66 H CA 1.889 57.953 56.048 0.028 0.000 1.281 66 H CB -0.306 29.469 29.762 0.020 0.000 1.374 66 H HN 0.387 nan 8.280 nan 0.000 0.545 67 S N 0.273 115.573 115.700 -0.666 0.000 2.489 67 S HA -0.086 4.388 4.470 0.006 0.000 0.228 67 S C 1.197 175.732 174.600 -0.108 0.000 0.995 67 S CA 0.716 58.647 58.200 -0.447 0.000 0.934 67 S CB 0.148 63.099 63.200 -0.416 0.000 0.771 67 S HN 0.313 nan 8.310 nan 0.000 0.522 68 D N 1.489 121.875 120.400 -0.024 0.000 2.323 68 D HA 0.168 4.811 4.640 0.006 0.000 0.209 68 D C 0.529 176.965 176.300 0.227 0.000 0.973 68 D CA 0.137 54.227 54.000 0.150 0.000 0.874 68 D CB -0.208 40.668 40.800 0.127 0.000 0.930 68 D HN 0.273 nan 8.370 nan 0.000 0.521 69 V N 0.431 120.421 119.914 0.126 0.000 2.901 69 V HA 0.434 4.558 4.120 0.006 0.000 0.307 69 V C 1.281 177.461 176.094 0.145 0.000 1.084 69 V CA 0.998 63.383 62.300 0.142 0.000 1.184 69 V CB 0.715 32.598 31.823 0.101 0.000 0.941 69 V HN 0.465 nan 8.190 nan 0.000 0.493 70 G N 3.388 112.288 108.800 0.168 0.000 2.260 70 G HA2 0.031 3.994 3.960 0.006 0.000 0.250 70 G HA3 0.031 3.994 3.960 0.006 0.000 0.250 70 G C -0.900 174.087 174.900 0.144 0.000 1.340 70 G CA -0.205 44.955 45.100 0.101 0.000 1.056 70 G HN 0.764 nan 8.290 nan 0.000 0.471 71 E N -0.066 120.154 120.200 0.032 0.000 2.145 71 E HA 0.617 4.970 4.350 0.006 0.000 0.270 71 E C -1.287 175.306 176.600 -0.011 0.000 0.906 71 E CA -0.586 55.865 56.400 0.085 0.000 0.761 71 E CB 1.007 30.742 29.700 0.059 0.000 1.116 71 E HN 0.380 nan 8.360 nan 0.000 0.408 72 Y N 1.420 121.781 120.300 0.102 0.000 2.457 72 Y HA 0.395 4.949 4.550 0.007 0.000 0.333 72 Y C 0.141 176.133 175.900 0.154 0.000 1.119 72 Y CA -0.456 57.738 58.100 0.157 0.000 1.143 72 Y CB 2.371 40.945 38.460 0.189 0.000 1.230 72 Y HN 0.303 nan 8.280 nan 0.000 0.469 73 T N 1.365 116.124 114.554 0.342 0.000 2.928 73 T HA 0.290 4.643 4.350 0.006 0.000 0.296 73 T C -1.459 173.339 174.700 0.164 0.000 1.000 73 T CA -0.575 61.639 62.100 0.190 0.000 0.989 73 T CB 0.921 69.829 68.868 0.067 0.000 1.005 73 T HN 0.733 nan 8.240 nan 0.000 0.442 74 C N 4.055 123.296 119.300 -0.098 0.000 2.303 74 C HA 0.722 5.185 4.460 0.006 0.000 0.326 74 C C -0.178 174.738 174.990 -0.124 0.000 1.285 74 C CA -0.617 58.121 59.018 -0.466 0.000 1.675 74 C CB -0.331 26.885 27.740 -0.873 0.000 2.289 74 C HN 0.915 nan 8.230 nan 0.000 0.512 75 K N 4.976 125.290 120.400 -0.143 0.000 2.559 75 K HA 0.616 4.939 4.320 0.006 0.000 0.249 75 K C -0.472 176.032 176.600 -0.160 0.000 0.958 75 K CA -0.128 56.125 56.287 -0.058 0.000 0.901 75 K CB 1.228 33.742 32.500 0.025 0.000 1.124 75 K HN 0.849 nan 8.250 nan 0.000 0.437 76 A N 3.913 126.593 122.820 -0.232 0.000 2.327 76 A HA 0.374 4.698 4.320 0.006 0.000 0.283 76 A C -0.676 176.778 177.584 -0.217 0.000 1.127 76 A CA -0.271 51.583 52.037 -0.306 0.000 0.810 76 A CB 0.614 19.354 19.000 -0.433 0.000 1.066 76 A HN 0.820 nan 8.150 nan 0.000 0.492 77 E N 0.664 120.756 120.200 -0.180 0.000 2.275 77 E HA 0.377 4.730 4.350 0.006 0.000 0.270 77 E C -1.378 175.167 176.600 -0.092 0.000 0.882 77 E CA -0.703 55.628 56.400 -0.115 0.000 0.758 77 E CB 1.816 31.468 29.700 -0.080 0.000 1.195 77 E HN 0.857 nan 8.360 nan 0.000 0.419 78 N N -0.477 118.183 118.700 -0.065 0.000 2.509 78 N HA 0.095 4.838 4.740 0.006 0.000 0.280 78 N C 0.318 175.812 175.510 -0.026 0.000 1.306 78 N CA -0.585 52.442 53.050 -0.038 0.000 0.782 78 N CB 0.998 39.470 38.487 -0.026 0.000 1.493 78 N HN 0.257 nan 8.380 nan 0.000 0.498 79 S N -1.223 114.467 115.700 -0.015 0.000 2.520 79 S HA -0.128 4.345 4.470 0.006 0.000 0.249 79 S C 1.191 175.784 174.600 -0.011 0.000 0.983 79 S CA 1.087 59.280 58.200 -0.012 0.000 0.958 79 S CB -0.809 62.388 63.200 -0.006 0.000 0.750 79 S HN 0.415 nan 8.310 nan 0.000 0.527 80 V N 0.013 119.920 119.914 -0.013 0.000 2.795 80 V HA 0.518 4.641 4.120 0.006 0.000 0.243 80 V C 1.359 177.443 176.094 -0.017 0.000 1.069 80 V CA 0.706 62.999 62.300 -0.011 0.000 1.089 80 V CB -0.449 31.371 31.823 -0.005 0.000 0.756 80 V HN 0.755 nan 8.190 nan 0.000 0.471 81 G N -1.068 107.718 108.800 -0.024 0.000 2.341 81 G HA2 0.698 4.661 3.960 0.006 0.000 0.299 81 G HA3 0.698 4.661 3.960 0.006 0.000 0.299 81 G C -1.940 172.931 174.900 -0.049 0.000 1.274 81 G CA 0.093 45.175 45.100 -0.031 0.000 0.853 81 G HN 0.695 nan 8.290 nan 0.000 0.493 82 A N -1.250 121.537 122.820 -0.055 0.000 2.549 82 A HA 0.856 5.179 4.320 0.006 0.000 0.297 82 A C -1.214 176.320 177.584 -0.083 0.000 1.061 82 A CA -0.479 51.510 52.037 -0.080 0.000 0.690 82 A CB 1.882 20.841 19.000 -0.068 0.000 1.287 82 A HN 1.647 nan 8.150 nan 0.000 0.402 83 V N 0.124 119.957 119.914 -0.134 0.000 2.914 83 V HA 0.933 5.056 4.120 0.006 0.000 0.314 83 V C 0.167 176.243 176.094 -0.030 0.000 1.084 83 V CA -0.095 62.141 62.300 -0.106 0.000 0.963 83 V CB 1.914 33.586 31.823 -0.252 0.000 1.025 83 V HN 1.766 nan 8.190 nan 0.000 0.432 84 A N 1.717 124.625 122.820 0.146 0.000 2.488 84 A HA 0.823 5.146 4.320 0.006 0.000 0.298 84 A C -0.790 176.944 177.584 0.250 0.000 1.044 84 A CA -0.466 51.697 52.037 0.209 0.000 0.693 84 A CB 2.061 21.062 19.000 0.003 0.000 1.272 84 A HN 0.771 nan 8.150 nan 0.000 0.402 85 S N 0.965 116.733 115.700 0.113 0.000 2.502 85 S HA 0.765 5.238 4.470 0.006 0.000 0.304 85 S C -0.436 174.089 174.600 -0.124 0.000 1.097 85 S CA -0.269 57.816 58.200 -0.191 0.000 1.045 85 S CB 0.998 63.667 63.200 -0.884 0.000 1.019 85 S HN 0.860 nan 8.310 nan 0.000 0.481 86 S N 2.547 118.214 115.700 -0.055 0.000 2.532 86 S HA 0.954 5.428 4.470 0.006 0.000 0.301 86 S C -0.392 174.229 174.600 0.036 0.000 1.083 86 S CA -0.582 57.630 58.200 0.020 0.000 1.025 86 S CB 1.648 64.868 63.200 0.034 0.000 1.056 86 S HN 1.065 nan 8.310 nan 0.000 0.494 87 A N 1.484 124.365 122.820 0.103 0.000 2.567 87 A HA 0.867 5.190 4.320 0.006 0.000 0.289 87 A C -1.569 176.119 177.584 0.172 0.000 1.177 87 A CA -0.639 51.465 52.037 0.112 0.000 0.694 87 A CB 0.953 19.999 19.000 0.077 0.000 1.292 87 A HN 0.591 nan 8.150 nan 0.000 0.425 88 V N 0.811 120.820 119.914 0.158 0.000 2.495 88 V HA 0.470 4.594 4.120 0.006 0.000 0.298 88 V C -0.520 175.583 176.094 0.014 0.000 1.031 88 V CA -0.425 61.977 62.300 0.169 0.000 0.871 88 V CB 1.407 33.356 31.823 0.210 0.000 0.988 88 V HN 0.767 nan 8.190 nan 0.000 0.432 89 L N 6.315 127.589 121.223 0.086 0.000 2.292 89 L HA 0.744 5.087 4.340 0.006 0.000 0.284 89 L C -0.848 176.022 176.870 0.000 0.000 1.065 89 L CA 0.056 54.866 54.840 -0.051 0.000 0.806 89 L CB 1.403 43.423 42.059 -0.065 0.000 1.175 89 L HN 0.472 nan 8.230 nan 0.000 0.431 90 V N 5.549 125.414 119.914 -0.082 0.000 2.925 90 V HA 0.424 4.547 4.120 0.006 0.000 0.311 90 V C -0.222 175.872 176.094 0.001 0.000 1.104 90 V CA -0.802 61.500 62.300 0.004 0.000 0.954 90 V CB 2.374 34.241 31.823 0.074 0.000 1.022 90 V HN 0.512 nan 8.190 nan 0.000 0.427 91 I N 2.852 123.443 120.570 0.034 0.000 2.529 91 I HA 0.230 4.403 4.170 0.006 0.000 0.284 91 I C 0.636 176.771 176.117 0.029 0.000 1.082 91 I CA -0.038 61.279 61.300 0.029 0.000 1.406 91 I CB 0.964 38.989 38.000 0.042 0.000 1.405 91 I HN 0.600 nan 8.210 nan 0.000 0.548 92 K N 5.458 125.869 120.400 0.019 0.000 2.167 92 K HA 0.037 4.360 4.320 0.006 0.000 0.275 92 K C -0.057 176.557 176.600 0.023 0.000 1.103 92 K CA -0.142 56.158 56.287 0.022 0.000 0.963 92 K CB 0.168 32.675 32.500 0.012 0.000 1.243 92 K HN 0.309 nan 8.250 nan 0.000 0.407 93 E N 4.935 125.152 120.200 0.028 0.000 1.972 93 E HA -0.012 4.342 4.350 0.006 0.000 0.292 93 E C -0.030 176.581 176.600 0.020 0.000 1.193 93 E CA -0.020 56.394 56.400 0.024 0.000 1.228 93 E CB -0.015 29.701 29.700 0.027 0.000 1.167 93 E HN 0.532 nan 8.360 nan 0.000 0.479 94 R N 0.375 120.885 120.500 0.016 0.000 2.546 94 R HA 0.495 4.839 4.340 0.006 0.000 0.266 94 R C -0.154 176.153 176.300 0.012 0.000 1.086 94 R CA -0.574 55.535 56.100 0.014 0.000 1.160 94 R CB 1.078 31.386 30.300 0.013 0.000 1.138 94 R HN -0.110 nan 8.270 nan 0.000 0.567 95 K N 1.989 122.396 120.400 0.011 0.000 2.656 95 K HA 0.327 4.650 4.320 0.006 0.000 0.253 95 K C -1.168 175.439 176.600 0.011 0.000 1.002 95 K CA -0.594 55.699 56.287 0.010 0.000 0.880 95 K CB 1.654 34.160 32.500 0.010 0.000 1.232 95 K HN 0.581 nan 8.250 nan 0.000 0.456 96 L N 0.038 121.268 121.223 0.011 0.000 2.381 96 L HA 0.706 5.049 4.340 0.006 0.000 0.268 96 L C -2.610 174.269 176.870 0.015 0.000 0.997 96 L CA -2.464 52.384 54.840 0.013 0.000 0.818 96 L CB 1.490 43.557 42.059 0.014 0.000 1.310 96 L HN 0.292 nan 8.230 nan 0.000 0.416 97 P HA 0.206 nan 4.420 nan 0.000 0.273 97 P C -2.629 174.684 177.300 0.022 0.000 1.250 97 P CA -1.208 61.903 63.100 0.019 0.000 0.793 97 P CB -0.387 31.325 31.700 0.019 0.000 1.011 98 P HA 0.047 nan 4.420 nan 0.000 0.269 98 P C -0.538 176.783 177.300 0.035 0.000 1.215 98 P CA 0.343 63.453 63.100 0.016 0.000 0.780 98 P CB 0.315 32.021 31.700 0.011 0.000 0.898 99 S N 0.161 115.873 115.700 0.020 0.000 2.584 99 S HA 0.442 4.915 4.470 0.006 0.000 0.280 99 S C -0.758 173.874 174.600 0.053 0.000 1.162 99 S CA -0.799 57.450 58.200 0.082 0.000 0.951 99 S CB -0.195 63.042 63.200 0.063 0.000 1.108 99 S HN 0.159 nan 8.310 nan 0.000 0.464 100 F N 1.913 121.856 119.950 -0.011 0.000 2.471 100 F HA 0.501 5.030 4.527 0.003 0.000 0.353 100 F C 1.707 177.513 175.800 0.010 0.000 1.113 100 F CA 0.225 58.220 58.000 -0.007 0.000 1.262 100 F CB 0.949 39.933 39.000 -0.026 0.000 1.146 100 F HN 0.916 nan 8.300 nan 0.000 0.578 101 A N 3.157 126.068 122.820 0.151 0.000 1.970 101 A HA 0.174 4.497 4.320 0.006 0.000 0.216 101 A C 0.742 178.398 177.584 0.120 0.000 1.170 101 A CA 0.974 53.075 52.037 0.107 0.000 0.645 101 A CB 0.025 19.066 19.000 0.069 0.000 0.816 101 A HN 0.679 nan 8.150 nan 0.000 0.447 102 R N -1.500 119.098 120.500 0.163 0.000 2.680 102 R HA 0.357 4.700 4.340 0.006 0.000 0.269 102 R C -0.673 175.719 176.300 0.154 0.000 1.026 102 R CA -0.654 55.523 56.100 0.127 0.000 0.889 102 R CB 1.044 31.404 30.300 0.100 0.000 1.241 102 R HN 0.285 nan 8.270 nan 0.000 0.463 103 K N 2.205 122.652 120.400 0.077 0.000 2.527 103 K HA 0.044 4.368 4.320 0.006 0.000 0.278 103 K C -0.326 176.319 176.600 0.075 0.000 0.981 103 K CA -0.102 56.196 56.287 0.017 0.000 1.009 103 K CB 0.424 32.916 32.500 -0.013 0.000 0.895 103 K HN 0.605 nan 8.250 nan 0.000 0.493 104 L N 5.265 126.506 121.223 0.031 0.000 2.745 104 L HA -0.043 4.300 4.340 0.006 0.000 0.273 104 L C 0.359 177.322 176.870 0.155 0.000 1.156 104 L CA 0.708 55.631 54.840 0.139 0.000 0.982 104 L CB -0.076 42.019 42.059 0.060 0.000 1.295 104 L HN 0.696 nan 8.230 nan 0.000 0.483 105 K N 4.056 124.565 120.400 0.182 0.000 2.401 105 K HA 0.046 4.369 4.320 0.006 0.000 0.278 105 K C -0.059 176.643 176.600 0.171 0.000 1.018 105 K CA -0.463 55.906 56.287 0.137 0.000 0.981 105 K CB 0.637 33.194 32.500 0.095 0.000 0.933 105 K HN 0.545 nan 8.250 nan 0.000 0.477 106 D N 1.406 121.866 120.400 0.099 0.000 2.378 106 D HA 0.051 4.694 4.640 0.006 0.000 0.238 106 D C -0.393 175.762 176.300 -0.243 0.000 1.180 106 D CA 0.281 54.286 54.000 0.008 0.000 0.895 106 D CB 1.173 41.941 40.800 -0.053 0.000 1.192 106 D HN 0.003 nan 8.370 nan 0.000 0.438 107 V N 2.269 121.913 119.914 -0.450 0.000 2.588 107 V HA 0.149 4.273 4.120 0.006 0.000 0.304 107 V C -0.450 175.286 176.094 -0.598 0.000 1.042 107 V CA -0.651 61.319 62.300 -0.550 0.000 0.877 107 V CB 1.999 33.352 31.823 -0.783 0.000 0.996 107 V HN 0.526 nan 8.190 nan 0.000 0.425 108 H N 3.216 122.241 119.070 -0.076 0.000 2.380 108 H HA 0.489 5.048 4.556 0.005 0.000 0.231 108 H C -0.074 175.230 175.328 -0.039 0.000 1.415 108 H CA -0.294 55.736 56.048 -0.031 0.000 1.433 108 H CB 1.366 31.122 29.762 -0.011 0.000 1.544 108 H HN 0.619 nan 8.280 nan 0.000 0.503 109 E N 0.770 120.985 120.200 0.025 0.000 3.232 109 E HA 0.453 4.807 4.350 0.006 0.000 0.248 109 E C -0.170 176.464 176.600 0.057 0.000 1.048 109 E CA -0.347 56.061 56.400 0.013 0.000 1.204 109 E CB 0.972 30.652 29.700 -0.032 0.000 1.535 109 E HN 0.178 nan 8.360 nan 0.000 0.567 110 T N 0.450 115.051 114.554 0.078 0.000 2.861 110 T HA 0.430 4.783 4.350 0.006 0.000 0.287 110 T C -0.626 174.230 174.700 0.259 0.000 1.003 110 T CA -0.626 61.557 62.100 0.139 0.000 0.977 110 T CB 0.587 69.500 68.868 0.075 0.000 0.996 110 T HN 0.242 nan 8.240 nan 0.000 0.448 111 L N 2.426 123.787 121.223 0.230 0.000 2.543 111 L HA 0.284 4.628 4.340 0.006 0.000 0.285 111 L C 1.587 178.576 176.870 0.200 0.000 1.236 111 L CA 1.408 56.364 54.840 0.194 0.000 0.871 111 L CB 0.110 42.253 42.059 0.139 0.000 1.121 111 L HN 1.085 nan 8.230 nan 0.000 0.501 112 G N 1.896 110.720 108.800 0.041 0.000 2.162 112 G HA2 -0.306 3.657 3.960 0.006 0.000 0.260 112 G HA3 -0.306 3.657 3.960 0.006 0.000 0.260 112 G C -0.117 174.486 174.900 -0.496 0.000 0.976 112 G CA -0.079 44.890 45.100 -0.218 0.000 0.655 112 G HN 0.369 nan 8.290 nan 0.000 0.533 113 F N 1.299 121.239 119.950 -0.016 0.000 2.577 113 F HA 0.610 5.140 4.527 0.006 0.000 0.318 113 F C -1.854 173.921 175.800 -0.042 0.000 1.065 113 F CA -2.412 55.567 58.000 -0.035 0.000 0.929 113 F CB 2.089 41.069 39.000 -0.033 0.000 1.237 113 F HN -0.197 nan 8.300 nan 0.000 0.468 114 P HA 0.126 nan 4.420 nan 0.000 0.268 114 P C -0.976 176.313 177.300 -0.019 0.000 1.208 114 P CA 0.179 63.289 63.100 0.018 0.000 0.777 114 P CB 1.242 32.950 31.700 0.014 0.000 0.875 115 V N 0.845 120.699 119.914 -0.099 0.000 3.049 115 V HA 0.768 4.892 4.120 0.006 0.000 0.309 115 V C -0.471 175.482 176.094 -0.235 0.000 1.148 115 V CA -0.869 61.322 62.300 -0.180 0.000 0.990 115 V CB 2.215 33.904 31.823 -0.223 0.000 1.039 115 V HN 0.792 nan 8.190 nan 0.000 0.430 116 A N 2.171 124.807 122.820 -0.306 0.000 2.437 116 A HA 0.869 5.192 4.320 0.006 0.000 0.293 116 A C -1.384 175.982 177.584 -0.362 0.000 1.038 116 A CA -0.340 51.530 52.037 -0.278 0.000 0.708 116 A CB 0.959 19.862 19.000 -0.162 0.000 1.251 116 A HN 0.529 nan 8.150 nan 0.000 0.409 117 F N 1.063 120.866 119.950 -0.246 0.000 2.370 117 F HA 0.688 5.218 4.527 0.005 0.000 0.324 117 F C 0.833 176.632 175.800 -0.002 0.000 1.116 117 F CA 0.498 58.427 58.000 -0.119 0.000 1.123 117 F CB 1.321 40.246 39.000 -0.124 0.000 1.238 117 F HN 0.723 nan 8.300 nan 0.000 0.536 118 E N 0.992 121.425 120.200 0.389 0.000 2.388 118 E HA 0.564 4.918 4.350 0.006 0.000 0.282 118 E C -1.988 174.812 176.600 0.333 0.000 1.026 118 E CA -0.757 55.841 56.400 0.330 0.000 0.820 118 E CB 1.737 31.537 29.700 0.166 0.000 1.226 118 E HN 0.834 nan 8.360 nan 0.000 0.432 119 C N 1.502 120.974 119.300 0.287 0.000 3.307 119 C HA 0.727 5.190 4.460 0.006 0.000 0.333 119 C C -0.844 174.206 174.990 0.101 0.000 1.291 119 C CA -1.063 58.082 59.018 0.212 0.000 1.273 119 C CB 0.982 28.908 27.740 0.310 0.000 1.580 119 C HN 0.999 nan 8.230 nan 0.000 0.481 120 R N 1.093 121.632 120.500 0.065 0.000 2.404 120 R HA 0.853 5.196 4.340 0.006 0.000 0.291 120 R C -1.260 174.962 176.300 -0.130 0.000 1.025 120 R CA -0.560 55.554 56.100 0.023 0.000 0.991 120 R CB 0.661 30.992 30.300 0.052 0.000 1.053 120 R HN 0.841 nan 8.270 nan 0.000 0.479 121 I N 4.604 125.110 120.570 -0.107 0.000 2.497 121 I HA 0.252 4.426 4.170 0.006 0.000 0.284 121 I C -0.766 175.331 176.117 -0.033 0.000 1.060 121 I CA -1.008 60.149 61.300 -0.238 0.000 1.071 121 I CB 1.798 39.541 38.000 -0.428 0.000 1.216 121 I HN 0.647 nan 8.210 nan 0.000 0.442 122 N N 4.521 123.198 118.700 -0.038 0.000 2.458 122 N HA 0.808 5.552 4.740 0.006 0.000 0.271 122 N C 0.090 175.604 175.510 0.007 0.000 1.210 122 N CA -0.347 52.704 53.050 0.003 0.000 0.978 122 N CB 2.080 40.572 38.487 0.008 0.000 1.206 122 N HN 0.839 nan 8.380 nan 0.000 0.536 123 G N -0.915 107.893 108.800 0.013 0.000 2.326 123 G HA2 -0.027 3.936 3.960 0.006 0.000 0.413 123 G HA3 -0.027 3.936 3.960 0.006 0.000 0.413 123 G C -1.344 173.564 174.900 0.012 0.000 1.444 123 G CA -0.893 44.216 45.100 0.016 0.000 1.002 123 G HN 0.398 nan 8.290 nan 0.000 0.649 124 S N 0.568 116.274 115.700 0.011 0.000 2.531 124 S HA 0.391 4.865 4.470 0.006 0.000 0.279 124 S C 0.516 175.118 174.600 0.004 0.000 1.305 124 S CA -0.111 58.091 58.200 0.004 0.000 1.058 124 S CB 1.158 64.361 63.200 0.006 0.000 0.899 124 S HN 0.612 nan 8.310 nan 0.000 0.493 125 E N 2.911 123.104 120.200 -0.012 0.000 2.398 125 E HA 0.207 4.560 4.350 0.006 0.000 0.263 125 E C -2.189 174.408 176.600 -0.006 0.000 1.046 125 E CA -1.007 55.382 56.400 -0.018 0.000 0.908 125 E CB 0.147 29.819 29.700 -0.046 0.000 0.963 125 E HN 0.294 nan 8.360 nan 0.000 0.431 126 P HA 0.199 nan 4.420 nan 0.000 0.287 126 P C -1.047 176.277 177.300 0.040 0.000 1.281 126 P CA -0.196 62.909 63.100 0.008 0.000 0.781 126 P CB 0.521 32.227 31.700 0.011 0.000 0.903 127 L N 2.911 124.178 121.223 0.072 0.000 2.289 127 L HA 0.408 4.752 4.340 0.006 0.000 0.285 127 L C 0.530 177.542 176.870 0.237 0.000 1.049 127 L CA -0.593 54.347 54.840 0.167 0.000 0.804 127 L CB 1.364 43.595 42.059 0.287 0.000 1.195 127 L HN 0.387 nan 8.230 nan 0.000 0.428 128 Q N 2.691 122.576 119.800 0.142 0.000 2.274 128 Q HA 0.604 4.948 4.340 0.006 0.000 0.260 128 Q C -1.543 174.457 176.000 -0.001 0.000 0.974 128 Q CA -0.472 55.394 55.803 0.105 0.000 0.876 128 Q CB 2.093 30.867 28.738 0.060 0.000 1.297 128 Q HN 0.390 nan 8.270 nan 0.000 0.446 129 V N 2.919 122.796 119.914 -0.061 0.000 2.588 129 V HA 0.640 4.764 4.120 0.006 0.000 0.304 129 V C -0.925 175.090 176.094 -0.131 0.000 1.042 129 V CA -0.662 61.489 62.300 -0.248 0.000 0.877 129 V CB 2.167 33.641 31.823 -0.582 0.000 0.996 129 V HN 0.855 nan 8.190 nan 0.000 0.425 130 S N 3.069 118.666 115.700 -0.172 0.000 2.521 130 S HA 0.644 5.118 4.470 0.006 0.000 0.295 130 S C -1.498 172.949 174.600 -0.256 0.000 1.098 130 S CA -0.589 57.526 58.200 -0.142 0.000 0.999 130 S CB 1.287 64.440 63.200 -0.078 0.000 1.034 130 S HN 0.609 nan 8.310 nan 0.000 0.483 131 W N 2.158 123.298 121.300 -0.268 0.000 2.520 131 W HA 0.621 5.286 4.660 0.008 0.000 0.323 131 W C -0.938 175.349 176.519 -0.387 0.000 1.062 131 W CA -0.500 56.746 57.345 -0.165 0.000 1.215 131 W CB 0.658 30.077 29.460 -0.068 0.000 1.340 131 W HN 0.557 nan 8.180 nan 0.000 0.516 132 Y N 1.719 122.110 120.300 0.152 0.000 2.391 132 Y HA 0.329 4.882 4.550 0.005 0.000 0.341 132 Y C 0.018 175.875 175.900 -0.072 0.000 0.965 132 Y CA -1.476 56.643 58.100 0.032 0.000 1.067 132 Y CB 1.925 40.373 38.460 -0.020 0.000 1.199 132 Y HN 0.208 nan 8.280 nan 0.000 0.450 133 K N 4.092 124.458 120.400 -0.056 0.000 2.263 133 K HA 0.303 4.627 4.320 0.006 0.000 0.272 133 K C -0.857 175.663 176.600 -0.133 0.000 1.033 133 K CA -0.170 55.921 56.287 -0.327 0.000 0.884 133 K CB 0.441 32.579 32.500 -0.603 0.000 1.107 133 K HN 0.881 nan 8.250 nan 0.000 0.460 134 D N 2.565 122.896 120.400 -0.114 0.000 4.084 134 D HA -0.222 4.422 4.640 0.006 0.000 0.147 134 D C 0.702 176.993 176.300 -0.016 0.000 0.905 134 D CA 1.573 55.541 54.000 -0.054 0.000 1.071 134 D CB -1.102 39.671 40.800 -0.044 0.000 0.563 134 D HN 0.703 nan 8.370 nan 0.000 0.588 135 G N 0.126 108.926 108.800 -0.001 0.000 3.324 135 G HA2 0.175 4.138 3.960 0.006 0.000 0.251 135 G HA3 0.175 4.138 3.960 0.006 0.000 0.251 135 G C 0.144 175.105 174.900 0.102 0.000 1.072 135 G CA 0.008 45.111 45.100 0.004 0.000 0.787 135 G HN 0.118 nan 8.290 nan 0.000 0.537 136 E N 0.504 120.775 120.200 0.119 0.000 2.249 136 E HA 0.291 4.645 4.350 0.006 0.000 0.280 136 E C -0.491 176.230 176.600 0.202 0.000 1.016 136 E CA -0.702 55.779 56.400 0.136 0.000 0.830 136 E CB 2.347 32.078 29.700 0.052 0.000 1.081 136 E HN 0.131 nan 8.360 nan 0.000 0.395 137 L N 3.968 125.270 121.223 0.133 0.000 2.380 137 L HA 0.208 4.551 4.340 0.006 0.000 0.273 137 L C -0.691 176.098 176.870 -0.135 0.000 1.138 137 L CA 0.083 54.802 54.840 -0.202 0.000 0.832 137 L CB 0.333 42.283 42.059 -0.182 0.000 1.124 137 L HN 0.386 nan 8.230 nan 0.000 0.454 138 L N 5.478 126.596 121.223 -0.175 0.000 2.334 138 L HA 0.475 4.818 4.340 0.006 0.000 0.277 138 L C 0.049 176.891 176.870 -0.046 0.000 1.075 138 L CA -0.563 54.245 54.840 -0.054 0.000 0.804 138 L CB 0.919 42.984 42.059 0.010 0.000 1.174 138 L HN 0.648 nan 8.230 nan 0.000 0.438 139 K N 1.122 121.510 120.400 -0.021 0.000 2.328 139 K HA 0.350 4.674 4.320 0.006 0.000 0.246 139 K C -1.376 175.217 176.600 -0.012 0.000 0.955 139 K CA -1.044 55.235 56.287 -0.014 0.000 0.817 139 K CB 1.896 34.391 32.500 -0.008 0.000 1.208 139 K HN 0.418 nan 8.250 nan 0.000 0.432 140 D N 2.507 122.900 120.400 -0.012 0.000 2.417 140 D HA 0.023 4.667 4.640 0.006 0.000 0.250 140 D C -0.242 176.051 176.300 -0.011 0.000 1.166 140 D CA 0.654 54.643 54.000 -0.019 0.000 0.881 140 D CB 0.635 41.426 40.800 -0.015 0.000 1.164 140 D HN 0.418 nan 8.370 nan 0.000 0.467 141 D N 0.115 120.508 120.400 -0.012 0.000 2.784 141 D HA 0.398 5.042 4.640 0.006 0.000 0.256 141 D C 0.838 177.131 176.300 -0.010 0.000 1.129 141 D CA -0.765 53.232 54.000 -0.005 0.000 1.102 141 D CB 0.063 40.866 40.800 0.005 0.000 1.330 141 D HN 0.171 nan 8.370 nan 0.000 0.626 142 A N -0.600 122.217 122.820 -0.005 0.000 2.024 142 A HA -0.187 4.137 4.320 0.006 0.000 0.220 142 A C 1.738 179.313 177.584 -0.016 0.000 1.164 142 A CA 2.086 54.117 52.037 -0.009 0.000 0.643 142 A CB -0.910 18.087 19.000 -0.005 0.000 0.806 142 A HN 0.525 nan 8.150 nan 0.000 0.451 143 N N -1.615 117.077 118.700 -0.014 0.000 2.348 143 N HA 0.094 4.837 4.740 0.006 0.000 0.183 143 N C -0.080 175.391 175.510 -0.064 0.000 1.094 143 N CA -0.023 53.010 53.050 -0.028 0.000 0.885 143 N CB 0.193 38.683 38.487 0.005 0.000 1.065 143 N HN 0.277 nan 8.380 nan 0.000 0.472 144 L N 1.914 123.104 121.223 -0.056 0.000 2.307 144 L HA 0.497 4.840 4.340 0.006 0.000 0.284 144 L C -1.137 175.683 176.870 -0.083 0.000 1.023 144 L CA -0.113 54.676 54.840 -0.084 0.000 0.810 144 L CB 1.292 43.318 42.059 -0.056 0.000 1.231 144 L HN 0.165 nan 8.230 nan 0.000 0.423 145 Q N 3.068 122.799 119.800 -0.116 0.000 2.323 145 Q HA 0.522 4.865 4.340 0.006 0.000 0.271 145 Q C -0.771 175.141 176.000 -0.145 0.000 1.048 145 Q CA -0.668 55.075 55.803 -0.099 0.000 0.792 145 Q CB 2.684 31.377 28.738 -0.076 0.000 1.280 145 Q HN 0.742 nan 8.270 nan 0.000 0.441 146 T N -1.410 113.082 114.554 -0.103 0.000 2.893 146 T HA 0.791 5.144 4.350 0.006 0.000 0.291 146 T C -0.243 174.471 174.700 0.023 0.000 1.028 146 T CA -0.728 61.313 62.100 -0.099 0.000 0.995 146 T CB 1.776 70.594 68.868 -0.083 0.000 1.051 146 T HN 0.554 nan 8.240 nan 0.000 0.470 147 S N 1.495 117.247 115.700 0.087 0.000 2.704 147 S HA 0.901 5.374 4.470 0.006 0.000 0.296 147 S C -1.635 173.158 174.600 0.321 0.000 1.138 147 S CA -0.876 57.418 58.200 0.157 0.000 0.875 147 S CB 2.113 65.379 63.200 0.109 0.000 1.151 147 S HN 1.075 nan 8.310 nan 0.000 0.500 148 F N 0.673 120.666 119.950 0.072 0.000 3.102 148 F HA 0.642 5.172 4.527 0.004 0.000 0.359 148 F C -1.939 173.875 175.800 0.022 0.000 1.243 148 F CA -1.182 56.859 58.000 0.068 0.000 1.215 148 F CB 0.202 39.248 39.000 0.076 0.000 1.549 148 F HN 0.768 nan 8.300 nan 0.000 0.657 149 I N 4.599 125.086 120.570 -0.139 0.000 2.842 149 I HA 0.211 4.384 4.170 0.006 0.000 0.297 149 I C -0.402 175.630 176.117 -0.141 0.000 1.380 149 I CA -1.114 60.040 61.300 -0.243 0.000 1.018 149 I CB 2.283 40.231 38.000 -0.086 0.000 1.311 149 I HN 0.616 nan 8.210 nan 0.000 0.439 150 H N 3.932 122.892 119.070 -0.183 0.000 2.594 150 H HA -0.198 4.361 4.556 0.005 0.000 0.316 150 H C 0.584 175.850 175.328 -0.103 0.000 1.107 150 H CA 0.913 56.890 56.048 -0.118 0.000 1.133 150 H CB -1.196 28.532 29.762 -0.058 0.000 1.459 150 H HN 0.680 nan 8.280 nan 0.000 0.411 151 N N -2.615 116.001 118.700 -0.140 0.000 2.828 151 N HA -0.181 4.563 4.740 0.006 0.000 0.248 151 N C -0.764 174.883 175.510 0.229 0.000 1.044 151 N CA 1.081 54.124 53.050 -0.012 0.000 0.851 151 N CB -0.843 37.662 38.487 0.030 0.000 1.136 151 N HN 0.207 nan 8.380 nan 0.000 0.572 152 V N 0.808 120.867 119.914 0.242 0.000 2.350 152 V HA 0.661 4.784 4.120 0.006 0.000 0.285 152 V C 0.368 176.749 176.094 0.479 0.000 1.014 152 V CA -0.704 61.781 62.300 0.308 0.000 0.831 152 V CB 1.631 33.567 31.823 0.188 0.000 1.000 152 V HN 0.275 nan 8.190 nan 0.000 0.433 153 A N 4.113 127.182 122.820 0.415 0.000 2.290 153 A HA 0.859 5.183 4.320 0.006 0.000 0.310 153 A C 0.375 178.206 177.584 0.410 0.000 1.202 153 A CA -0.194 52.054 52.037 0.351 0.000 0.837 153 A CB 0.848 19.773 19.000 -0.125 0.000 1.139 153 A HN 0.923 nan 8.150 nan 0.000 0.509 154 T N -0.115 114.640 114.554 0.336 0.000 2.916 154 T HA 0.710 5.064 4.350 0.006 0.000 0.292 154 T C -0.875 173.685 174.700 -0.233 0.000 1.064 154 T CA -0.807 61.374 62.100 0.135 0.000 1.011 154 T CB 1.573 70.475 68.868 0.057 0.000 1.152 154 T HN 0.945 nan 8.240 nan 0.000 0.510 155 L N 1.926 122.852 121.223 -0.495 0.000 2.555 155 L HA 0.494 4.837 4.340 0.006 0.000 0.264 155 L C -1.179 175.462 176.870 -0.382 0.000 0.972 155 L CA -0.301 54.080 54.840 -0.766 0.000 0.876 155 L CB 1.473 42.557 42.059 -1.625 0.000 1.216 155 L HN 1.102 nan 8.230 nan 0.000 0.415 156 Q N 4.709 124.347 119.800 -0.272 0.000 2.312 156 Q HA 0.653 4.996 4.340 0.006 0.000 0.263 156 Q C -1.490 174.399 176.000 -0.186 0.000 0.995 156 Q CA -0.595 55.091 55.803 -0.195 0.000 0.853 156 Q CB 2.270 30.927 28.738 -0.135 0.000 1.300 156 Q HN 0.733 nan 8.270 nan 0.000 0.448 157 I N 5.847 126.302 120.570 -0.192 0.000 2.382 157 I HA 0.118 4.291 4.170 0.006 0.000 0.286 157 I C 0.616 176.646 176.117 -0.145 0.000 1.002 157 I CA -0.428 60.746 61.300 -0.210 0.000 1.135 157 I CB 1.424 39.221 38.000 -0.338 0.000 1.288 157 I HN 0.762 nan 8.210 nan 0.000 0.448 158 L N 4.602 125.760 121.223 -0.108 0.000 1.973 158 L HA -0.061 4.282 4.340 0.006 0.000 0.208 158 L C 0.781 177.616 176.870 -0.059 0.000 1.073 158 L CA 1.332 56.131 54.840 -0.069 0.000 0.746 158 L CB -0.317 41.709 42.059 -0.056 0.000 0.891 158 L HN 0.600 nan 8.230 nan 0.000 0.433 159 Q N 0.684 120.453 119.800 -0.053 0.000 2.348 159 Q HA 0.242 4.585 4.340 0.006 0.000 0.265 159 Q C -0.395 175.630 176.000 0.041 0.000 0.998 159 Q CA -0.386 55.390 55.803 -0.045 0.000 0.831 159 Q CB 1.700 30.396 28.738 -0.070 0.000 1.251 159 Q HN 0.316 nan 8.270 nan 0.000 0.456 160 T N -0.546 114.050 114.554 0.069 0.000 2.849 160 T HA 0.462 4.815 4.350 0.006 0.000 0.284 160 T C -0.380 174.479 174.700 0.264 0.000 1.004 160 T CA -0.597 61.651 62.100 0.246 0.000 1.021 160 T CB 1.463 70.430 68.868 0.165 0.000 1.013 160 T HN 0.569 nan 8.240 nan 0.000 0.527 161 D N -0.863 119.751 120.400 0.356 0.000 2.736 161 D HA 0.218 4.861 4.640 0.006 0.000 0.223 161 D C 0.888 177.156 176.300 -0.054 0.000 1.231 161 D CA -0.599 53.410 54.000 0.015 0.000 0.818 161 D CB 1.630 42.273 40.800 -0.261 0.000 1.587 161 D HN 0.325 nan 8.370 nan 0.000 0.463 162 Q N 0.785 120.559 119.800 -0.044 0.000 2.173 162 Q HA -0.179 4.164 4.340 0.006 0.000 0.208 162 Q C 1.789 177.761 176.000 -0.047 0.000 0.989 162 Q CA 2.034 57.828 55.803 -0.015 0.000 0.872 162 Q CB -0.492 28.239 28.738 -0.011 0.000 0.909 162 Q HN 0.616 nan 8.270 nan 0.000 0.420 163 S N -0.469 115.129 115.700 -0.170 0.000 2.419 163 S HA -0.172 4.301 4.470 0.006 0.000 0.235 163 S C 1.537 176.078 174.600 -0.098 0.000 1.019 163 S CA 1.138 59.232 58.200 -0.177 0.000 0.982 163 S CB -0.436 62.599 63.200 -0.276 0.000 0.789 163 S HN 0.444 nan 8.310 nan 0.000 0.490 164 H N 0.925 120.063 119.070 0.114 0.000 2.529 164 H HA 0.301 4.860 4.556 0.006 0.000 0.277 164 H C 0.708 176.201 175.328 0.276 0.000 0.999 164 H CA 0.343 56.515 56.048 0.207 0.000 1.256 164 H CB -0.780 29.102 29.762 0.199 0.000 1.402 164 H HN 0.281 nan 8.280 nan 0.000 0.566 165 V N 1.162 121.237 119.914 0.270 0.000 2.720 165 V HA 0.299 4.422 4.120 0.006 0.000 0.307 165 V C 1.175 177.400 176.094 0.218 0.000 1.071 165 V CA 1.276 63.719 62.300 0.238 0.000 1.199 165 V CB 0.415 32.327 31.823 0.148 0.000 0.900 165 V HN 0.796 nan 8.190 nan 0.000 0.494 166 G N 3.911 112.865 108.800 0.256 0.000 2.334 166 G HA2 0.118 4.081 3.960 0.006 0.000 0.315 166 G HA3 0.118 4.081 3.960 0.006 0.000 0.315 166 G C -1.144 173.896 174.900 0.235 0.000 1.284 166 G CA -0.382 44.819 45.100 0.167 0.000 0.985 166 G HN 0.803 nan 8.290 nan 0.000 0.504 167 Q N -0.711 119.138 119.800 0.082 0.000 2.243 167 Q HA 0.696 5.039 4.340 0.006 0.000 0.252 167 Q C -1.450 174.527 176.000 -0.039 0.000 0.909 167 Q CA -0.605 55.257 55.803 0.100 0.000 0.922 167 Q CB 0.870 29.631 28.738 0.039 0.000 1.215 167 Q HN 0.498 nan 8.270 nan 0.000 0.427 168 Y N 2.190 122.440 120.300 -0.084 0.000 2.364 168 Y HA 0.407 4.960 4.550 0.005 0.000 0.340 168 Y C -0.075 175.768 175.900 -0.095 0.000 0.975 168 Y CA -0.875 57.154 58.100 -0.119 0.000 1.089 168 Y CB 1.740 39.952 38.460 -0.412 0.000 1.192 168 Y HN 0.602 nan 8.280 nan 0.000 0.454 169 N N 1.778 120.544 118.700 0.111 0.000 2.399 169 N HA 0.386 5.129 4.740 0.006 0.000 0.295 169 N C -1.558 173.948 175.510 -0.008 0.000 1.048 169 N CA -0.282 52.787 53.050 0.031 0.000 0.886 169 N CB 2.144 40.641 38.487 0.016 0.000 1.185 169 N HN 0.604 nan 8.380 nan 0.000 0.487 170 C N 2.686 121.847 119.300 -0.232 0.000 2.386 170 C HA 0.470 4.934 4.460 0.006 0.000 0.318 170 C C -0.166 174.708 174.990 -0.193 0.000 1.128 170 C CA -0.508 58.184 59.018 -0.543 0.000 1.438 170 C CB -1.458 25.697 27.740 -0.975 0.000 1.987 170 C HN 0.678 nan 8.230 nan 0.000 0.426 171 S N 4.656 120.276 115.700 -0.133 0.000 2.478 171 S HA 0.849 5.323 4.470 0.006 0.000 0.312 171 S C -0.211 174.359 174.600 -0.050 0.000 1.094 171 S CA -0.389 57.807 58.200 -0.006 0.000 1.081 171 S CB 1.641 64.845 63.200 0.007 0.000 1.007 171 S HN 1.268 nan 8.310 nan 0.000 0.475 172 A N 2.309 125.120 122.820 -0.014 0.000 2.281 172 A HA 0.941 5.264 4.320 0.006 0.000 0.329 172 A C 0.158 177.732 177.584 -0.017 0.000 1.122 172 A CA -0.620 51.358 52.037 -0.098 0.000 0.850 172 A CB 1.050 19.934 19.000 -0.193 0.000 1.207 172 A HN 1.939 nan 8.150 nan 0.000 0.495 173 S N 0.790 116.487 115.700 -0.005 0.000 2.605 173 S HA 0.520 4.993 4.470 0.006 0.000 0.279 173 S C -1.170 173.447 174.600 0.029 0.000 1.166 173 S CA -0.826 57.384 58.200 0.017 0.000 0.975 173 S CB 0.738 63.949 63.200 0.019 0.000 1.111 173 S HN 1.331 nan 8.310 nan 0.000 0.465 174 N N 1.963 120.679 118.700 0.027 0.000 2.531 174 N HA 0.681 5.424 4.740 0.006 0.000 0.290 174 N C -2.412 173.110 175.510 0.020 0.000 1.257 174 N CA -2.235 50.831 53.050 0.027 0.000 0.863 174 N CB 0.058 38.561 38.487 0.028 0.000 1.320 174 N HN 0.330 nan 8.380 nan 0.000 0.538 175 P HA 0.052 nan 4.420 nan 0.000 0.244 175 P C 0.565 177.872 177.300 0.012 0.000 1.211 175 P CA 0.687 63.795 63.100 0.013 0.000 0.760 175 P CB 0.197 31.904 31.700 0.012 0.000 0.961 176 L N -2.310 118.921 121.223 0.013 0.000 2.463 176 L HA 0.360 4.704 4.340 0.006 0.000 0.219 176 L C 1.423 178.300 176.870 0.012 0.000 1.088 176 L CA 0.589 55.436 54.840 0.012 0.000 0.849 176 L CB -0.127 41.940 42.059 0.013 0.000 1.012 176 L HN 0.124 nan 8.230 nan 0.000 0.468 177 G N -1.073 107.736 108.800 0.014 0.000 2.399 177 G HA2 0.245 4.209 3.960 0.006 0.000 0.256 177 G HA3 0.245 4.209 3.960 0.006 0.000 0.256 177 G C -1.291 173.619 174.900 0.016 0.000 1.236 177 G CA -0.279 44.829 45.100 0.013 0.000 0.914 177 G HN -0.223 nan 8.290 nan 0.000 0.482 178 T N -0.416 114.149 114.554 0.019 0.000 2.923 178 T HA 0.799 5.153 4.350 0.006 0.000 0.311 178 T C -0.574 174.152 174.700 0.043 0.000 1.183 178 T CA 0.598 62.712 62.100 0.024 0.000 1.020 178 T CB 1.523 70.396 68.868 0.009 0.000 1.165 178 T HN 1.793 nan 8.240 nan 0.000 0.482 179 A N 1.593 124.460 122.820 0.079 0.000 2.532 179 A HA 0.999 5.323 4.320 0.006 0.000 0.290 179 A C -0.748 176.943 177.584 0.179 0.000 1.143 179 A CA -0.727 51.402 52.037 0.153 0.000 0.728 179 A CB 1.930 21.095 19.000 0.275 0.000 1.317 179 A HN 1.086 nan 8.150 nan 0.000 0.414 180 S N -0.517 115.208 115.700 0.042 0.000 2.578 180 S HA 0.667 5.140 4.470 0.006 0.000 0.285 180 S C -1.264 172.881 174.600 -0.758 0.000 1.126 180 S CA 0.133 58.187 58.200 -0.244 0.000 0.878 180 S CB 1.294 64.401 63.200 -0.155 0.000 1.091 180 S HN 1.712 nan 8.310 nan 0.000 0.450 181 S N 1.434 116.526 115.700 -1.014 0.000 2.564 181 S HA 0.884 5.358 4.470 0.006 0.000 0.274 181 S C -1.006 173.347 174.600 -0.412 0.000 1.124 181 S CA -0.120 57.606 58.200 -0.790 0.000 0.869 181 S CB 1.748 64.280 63.200 -1.114 0.000 1.105 181 S HN 1.473 nan 8.310 nan 0.000 0.472 182 S N 1.638 117.194 115.700 -0.239 0.000 2.634 182 S HA 1.013 5.487 4.470 0.006 0.000 0.296 182 S C -0.528 174.042 174.600 -0.051 0.000 1.104 182 S CA -0.460 57.666 58.200 -0.123 0.000 0.920 182 S CB 1.646 64.794 63.200 -0.086 0.000 1.111 182 S HN 1.390 nan 8.310 nan 0.000 0.493 183 A N 0.777 123.598 122.820 0.002 0.000 2.564 183 A HA 0.812 5.135 4.320 0.006 0.000 0.291 183 A C -1.732 175.947 177.584 0.158 0.000 1.102 183 A CA -1.043 51.052 52.037 0.095 0.000 0.660 183 A CB 1.085 20.204 19.000 0.199 0.000 1.283 183 A HN 0.793 nan 8.150 nan 0.000 0.430 184 K N -0.254 120.285 120.400 0.233 0.000 2.318 184 K HA 0.661 4.985 4.320 0.006 0.000 0.249 184 K C -1.471 175.323 176.600 0.323 0.000 0.942 184 K CA -0.661 55.792 56.287 0.277 0.000 0.808 184 K CB 2.450 35.063 32.500 0.189 0.000 1.189 184 K HN 0.511 nan 8.250 nan 0.000 0.428 185 L N 1.682 123.141 121.223 0.393 0.000 2.309 185 L HA 0.514 4.858 4.340 0.006 0.000 0.282 185 L C -0.805 176.187 176.870 0.204 0.000 1.036 185 L CA 0.345 55.339 54.840 0.257 0.000 0.806 185 L CB 1.596 43.852 42.059 0.328 0.000 1.220 185 L HN 0.828 nan 8.230 nan 0.000 0.429 186 T N 2.952 117.593 114.554 0.145 0.000 2.909 186 T HA 0.748 5.102 4.350 0.006 0.000 0.299 186 T C -0.756 174.032 174.700 0.145 0.000 1.073 186 T CA -0.790 61.418 62.100 0.180 0.000 0.999 186 T CB 1.265 70.288 68.868 0.259 0.000 1.098 186 T HN 0.527 nan 8.240 nan 0.000 0.477 187 L N 1.770 123.072 121.223 0.131 0.000 2.408 187 L HA 0.696 5.039 4.340 0.006 0.000 0.268 187 L C -0.157 176.773 176.870 0.100 0.000 0.986 187 L CA -0.889 54.020 54.840 0.115 0.000 0.820 187 L CB 2.551 44.684 42.059 0.124 0.000 1.303 187 L HN 0.831 nan 8.230 nan 0.000 0.411 188 S N 0.194 115.951 115.700 0.094 0.000 2.704 188 S HA 0.491 4.964 4.470 0.006 0.000 0.305 188 S C -0.613 174.045 174.600 0.098 0.000 1.107 188 S CA -1.032 57.214 58.200 0.077 0.000 0.993 188 S CB 1.901 65.132 63.200 0.052 0.000 1.110 188 S HN 0.483 nan 8.310 nan 0.000 0.534 189 E N 0.966 121.217 120.200 0.084 0.000 2.349 189 E HA 0.069 4.422 4.350 0.006 0.000 0.265 189 E C -0.339 176.344 176.600 0.139 0.000 1.064 189 E CA -0.288 56.179 56.400 0.112 0.000 0.886 189 E CB 0.446 30.193 29.700 0.078 0.000 1.036 189 E HN 0.549 nan 8.360 nan 0.000 0.413 190 H N 2.781 121.910 119.070 0.098 0.000 3.017 190 H HA 0.049 4.608 4.556 0.005 0.000 0.276 190 H C -0.901 174.456 175.328 0.048 0.000 1.062 190 H CA 0.290 56.395 56.048 0.096 0.000 1.486 190 H CB 0.360 30.250 29.762 0.214 0.000 1.507 190 H HN 0.411 nan 8.280 nan 0.000 0.508 191 E N 3.997 124.031 120.200 -0.276 0.000 2.218 191 E HA 0.221 4.575 4.350 0.006 0.000 0.263 191 E C -1.052 175.336 176.600 -0.352 0.000 0.879 191 E CA -0.748 55.497 56.400 -0.258 0.000 0.762 191 E CB 2.181 31.808 29.700 -0.121 0.000 1.166 191 E HN 0.326 nan 8.360 nan 0.000 0.415 192 V N 5.610 125.337 119.914 -0.311 0.000 2.353 192 V HA 0.304 4.428 4.120 0.006 0.000 0.264 192 V C -1.992 174.039 176.094 -0.105 0.000 1.049 192 V CA -1.906 60.275 62.300 -0.199 0.000 0.896 192 V CB 0.373 32.124 31.823 -0.120 0.000 1.025 192 V HN 0.596 nan 8.190 nan 0.000 0.475 193 P HA 0.156 nan 4.420 nan 0.000 0.266 193 P C -2.670 174.616 177.300 -0.022 0.000 1.195 193 P CA -1.121 61.946 63.100 -0.055 0.000 0.768 193 P CB -0.056 31.617 31.700 -0.045 0.000 0.838 194 P HA 0.213 nan 4.420 nan 0.000 0.271 194 P C -0.734 176.507 177.300 -0.098 0.000 1.216 194 P CA 0.385 63.376 63.100 -0.181 0.000 0.776 194 P CB 0.101 31.641 31.700 -0.267 0.000 0.881 195 F N -0.064 119.689 119.950 -0.328 0.000 2.641 195 F HA 0.591 5.122 4.527 0.006 0.000 0.308 195 F C -1.716 173.872 175.800 -0.353 0.000 1.105 195 F CA -1.502 56.324 58.000 -0.290 0.000 0.964 195 F CB 0.746 39.666 39.000 -0.133 0.000 1.294 195 F HN -0.016 nan 8.300 nan 0.000 0.442 196 F N 2.697 122.607 119.950 -0.066 0.000 2.434 196 F HA 0.241 4.772 4.527 0.006 0.000 0.358 196 F C 1.122 176.907 175.800 -0.026 0.000 1.136 196 F CA -0.436 57.468 58.000 -0.161 0.000 1.157 196 F CB 0.632 39.578 39.000 -0.089 0.000 1.167 196 F HN 0.686 nan 8.300 nan 0.000 0.539 197 D N 1.503 121.853 120.400 -0.083 0.000 2.269 197 D HA -0.059 4.584 4.640 0.006 0.000 0.208 197 D C 0.182 176.605 176.300 0.205 0.000 0.963 197 D CA 0.851 54.941 54.000 0.149 0.000 0.864 197 D CB 0.283 41.096 40.800 0.022 0.000 0.936 197 D HN 0.313 nan 8.370 nan 0.000 0.505 198 L N 0.258 121.603 121.223 0.203 0.000 2.406 198 L HA 0.388 4.732 4.340 0.006 0.000 0.270 198 L C -1.099 175.847 176.870 0.128 0.000 0.982 198 L CA -0.694 54.249 54.840 0.172 0.000 0.843 198 L CB 1.603 43.772 42.059 0.183 0.000 1.225 198 L HN -0.220 nan 8.230 nan 0.000 0.412 199 K N 5.695 126.140 120.400 0.074 0.000 2.144 199 K HA 0.496 4.820 4.320 0.006 0.000 0.270 199 K C -2.348 174.253 176.600 0.002 0.000 1.005 199 K CA -1.455 54.825 56.287 -0.011 0.000 0.932 199 K CB 0.533 33.024 32.500 -0.015 0.000 1.021 199 K HN 0.386 nan 8.250 nan 0.000 0.462 200 P HA 0.112 nan 4.420 nan 0.000 0.281 200 P C -0.839 176.495 177.300 0.056 0.000 1.249 200 P CA -0.509 62.625 63.100 0.056 0.000 0.810 200 P CB 1.031 32.775 31.700 0.073 0.000 1.008 201 V N 1.445 121.439 119.914 0.133 0.000 2.439 201 V HA 0.176 4.299 4.120 0.006 0.000 0.282 201 V C 0.806 177.014 176.094 0.192 0.000 1.039 201 V CA -0.479 61.889 62.300 0.113 0.000 0.913 201 V CB 0.867 32.743 31.823 0.088 0.000 0.983 201 V HN 0.524 nan 8.190 nan 0.000 0.460 202 S N 3.305 119.068 115.700 0.104 0.000 2.525 202 S HA 0.332 4.806 4.470 0.006 0.000 0.285 202 S C -0.175 174.513 174.600 0.147 0.000 1.283 202 S CA -0.037 58.244 58.200 0.135 0.000 1.072 202 S CB 1.071 64.298 63.200 0.045 0.000 0.867 202 S HN 0.649 nan 8.310 nan 0.000 0.492 203 V N 2.921 122.949 119.914 0.190 0.000 2.914 203 V HA 0.440 4.563 4.120 0.006 0.000 0.314 203 V C -1.370 174.753 176.094 0.048 0.000 1.084 203 V CA -0.955 61.388 62.300 0.073 0.000 0.963 203 V CB 2.397 34.215 31.823 -0.008 0.000 1.025 203 V HN 0.761 nan 8.190 nan 0.000 0.432 204 D N 5.157 125.568 120.400 0.018 0.000 2.467 204 D HA 0.475 5.119 4.640 0.006 0.000 0.220 204 D C -0.223 176.070 176.300 -0.011 0.000 1.103 204 D CA 0.247 54.255 54.000 0.012 0.000 0.886 204 D CB 0.961 41.769 40.800 0.013 0.000 1.025 204 D HN 0.375 nan 8.370 nan 0.000 0.514 205 L N 1.056 122.266 121.223 -0.022 0.000 2.387 205 L HA 0.745 5.088 4.340 0.006 0.000 0.266 205 L C 0.445 177.303 176.870 -0.021 0.000 1.059 205 L CA -0.973 53.843 54.840 -0.040 0.000 0.801 205 L CB 1.261 43.273 42.059 -0.077 0.000 1.223 205 L HN 0.290 nan 8.230 nan 0.000 0.456 206 A N 1.480 124.286 122.820 -0.024 0.000 2.325 206 A HA 0.616 4.939 4.320 0.006 0.000 0.333 206 A C -0.580 176.995 177.584 -0.015 0.000 1.155 206 A CA -0.702 51.327 52.037 -0.014 0.000 0.814 206 A CB 0.695 19.687 19.000 -0.014 0.000 1.206 206 A HN 0.599 nan 8.150 nan 0.000 0.482 207 L N 1.895 123.114 121.223 -0.006 0.000 2.653 207 L HA 0.187 4.531 4.340 0.006 0.000 0.288 207 L C 1.643 178.504 176.870 -0.014 0.000 1.243 207 L CA 1.854 56.690 54.840 -0.006 0.000 0.906 207 L CB -0.469 41.589 42.059 -0.001 0.000 1.154 207 L HN 1.362 nan 8.230 nan 0.000 0.498 208 G N 1.758 110.547 108.800 -0.018 0.000 5.005 208 G HA2 -0.249 3.714 3.960 0.006 0.000 0.251 208 G HA3 -0.249 3.714 3.960 0.006 0.000 0.251 208 G C 0.178 175.058 174.900 -0.034 0.000 1.536 208 G CA 0.035 45.120 45.100 -0.025 0.000 1.060 208 G HN 0.638 nan 8.290 nan 0.000 0.683 209 E N 1.679 121.858 120.200 -0.035 0.000 2.516 209 E HA 0.376 4.729 4.350 0.006 0.000 0.270 209 E C 0.823 177.387 176.600 -0.060 0.000 1.130 209 E CA 0.750 57.123 56.400 -0.045 0.000 1.023 209 E CB 0.348 30.021 29.700 -0.045 0.000 1.004 209 E HN 0.839 nan 8.360 nan 0.000 0.463 210 S N -0.106 115.551 115.700 -0.071 0.000 2.681 210 S HA 0.822 5.295 4.470 0.006 0.000 0.299 210 S C 0.045 174.569 174.600 -0.128 0.000 1.113 210 S CA -0.396 57.747 58.200 -0.095 0.000 1.013 210 S CB 2.088 65.236 63.200 -0.086 0.000 1.076 210 S HN 0.637 nan 8.310 nan 0.000 0.534 211 G N -0.272 108.414 108.800 -0.190 0.000 2.727 211 G HA2 0.694 4.657 3.960 0.006 0.000 0.289 211 G HA3 0.694 4.657 3.960 0.006 0.000 0.289 211 G C -1.509 173.182 174.900 -0.350 0.000 1.418 211 G CA -0.771 44.176 45.100 -0.256 0.000 0.818 211 G HN 0.823 nan 8.290 nan 0.000 0.486 212 T N 0.088 114.403 114.554 -0.398 0.000 2.912 212 T HA 0.559 4.913 4.350 0.006 0.000 0.299 212 T C -1.516 172.914 174.700 -0.451 0.000 1.052 212 T CA -0.218 61.647 62.100 -0.392 0.000 0.996 212 T CB 1.408 70.168 68.868 -0.179 0.000 1.070 212 T HN 0.266 nan 8.240 nan 0.000 0.465 213 F N 2.260 122.137 119.950 -0.122 0.000 2.420 213 F HA 0.620 5.150 4.527 0.006 0.000 0.342 213 F C 0.563 176.411 175.800 0.080 0.000 1.113 213 F CA -1.079 56.904 58.000 -0.028 0.000 1.059 213 F CB 1.329 40.328 39.000 -0.001 0.000 1.128 213 F HN 0.275 nan 8.300 nan 0.000 0.475 214 K N 4.220 124.794 120.400 0.291 0.000 2.604 214 K HA 0.636 4.959 4.320 0.006 0.000 0.247 214 K C -1.385 175.330 176.600 0.192 0.000 0.956 214 K CA -0.408 56.010 56.287 0.218 0.000 0.896 214 K CB 0.871 33.443 32.500 0.122 0.000 1.131 214 K HN 0.869 nan 8.250 nan 0.000 0.440 215 C N 1.261 120.689 119.300 0.212 0.000 2.779 215 C HA 0.719 5.183 4.460 0.006 0.000 0.314 215 C C -0.906 174.240 174.990 0.260 0.000 1.231 215 C CA -0.933 58.167 59.018 0.136 0.000 1.652 215 C CB 0.959 28.626 27.740 -0.121 0.000 2.198 215 C HN 0.976 nan 8.230 nan 0.000 0.483 216 H N -0.244 118.925 119.070 0.165 0.000 2.600 216 H HA 0.771 5.331 4.556 0.006 0.000 0.357 216 H C -1.099 174.318 175.328 0.149 0.000 1.106 216 H CA -0.412 55.721 56.048 0.141 0.000 1.193 216 H CB 1.858 31.657 29.762 0.062 0.000 1.594 216 H HN 0.913 nan 8.280 nan 0.000 0.526 217 V N 4.575 124.179 119.914 -0.517 0.000 2.769 217 V HA 0.734 4.857 4.120 0.006 0.000 0.312 217 V C -0.787 174.784 176.094 -0.872 0.000 1.061 217 V CA 0.123 62.003 62.300 -0.700 0.000 0.931 217 V CB 1.953 33.354 31.823 -0.703 0.000 1.010 217 V HN 1.098 nan 8.190 nan 0.000 0.433 218 T N 2.064 116.088 114.554 -0.883 0.000 2.907 218 T HA 0.985 5.338 4.350 0.006 0.000 0.292 218 T C -0.174 174.236 174.700 -0.482 0.000 1.043 218 T CA -0.196 61.524 62.100 -0.633 0.000 1.003 218 T CB 1.614 70.159 68.868 -0.538 0.000 1.084 218 T HN 2.018 nan 8.240 nan 0.000 0.483 219 G N 0.250 108.900 108.800 -0.251 0.000 2.353 219 G HA2 0.370 4.334 3.960 0.006 0.000 0.308 219 G HA3 0.370 4.334 3.960 0.006 0.000 0.308 219 G C -0.708 174.127 174.900 -0.108 0.000 1.418 219 G CA -0.865 44.145 45.100 -0.150 0.000 0.966 219 G HN 0.817 nan 8.290 nan 0.000 0.638 220 T N 1.517 116.020 114.554 -0.085 0.000 2.829 220 T HA 0.487 4.841 4.350 0.006 0.000 0.293 220 T C 1.140 175.806 174.700 -0.057 0.000 0.970 220 T CA 0.999 63.066 62.100 -0.056 0.000 1.168 220 T CB 0.414 69.246 68.868 -0.060 0.000 0.911 220 T HN 1.512 nan 8.240 nan 0.000 0.535 221 A N 6.294 129.092 122.820 -0.038 0.000 2.483 221 A HA 0.464 4.787 4.320 0.006 0.000 0.238 221 A C -1.952 175.619 177.584 -0.022 0.000 1.070 221 A CA -1.018 51.000 52.037 -0.032 0.000 0.770 221 A CB -0.285 18.706 19.000 -0.016 0.000 1.008 221 A HN 0.574 nan 8.150 nan 0.000 0.497 222 P HA 0.539 nan 4.420 nan 0.000 0.298 222 P C -0.963 176.313 177.300 -0.040 0.000 1.314 222 P CA -0.270 62.816 63.100 -0.024 0.000 0.854 222 P CB 0.957 32.651 31.700 -0.010 0.000 1.019 223 I N 2.256 122.793 120.570 -0.054 0.000 2.307 223 I HA 0.268 4.441 4.170 0.006 0.000 0.289 223 I C 0.842 176.932 176.117 -0.045 0.000 1.021 223 I CA -0.913 60.340 61.300 -0.077 0.000 1.224 223 I CB 0.832 38.748 38.000 -0.139 0.000 1.376 223 I HN 0.237 nan 8.210 nan 0.000 0.470 224 K N 7.764 128.145 120.400 -0.031 0.000 2.349 224 K HA 0.273 4.596 4.320 0.006 0.000 0.289 224 K C -0.840 175.763 176.600 0.006 0.000 1.064 224 K CA -0.273 56.012 56.287 -0.003 0.000 0.947 224 K CB 0.622 33.121 32.500 -0.001 0.000 1.007 224 K HN 0.476 nan 8.250 nan 0.000 0.478 225 I N 4.020 124.609 120.570 0.032 0.000 2.412 225 I HA 0.272 4.445 4.170 0.006 0.000 0.296 225 I C 0.455 176.615 176.117 0.071 0.000 0.987 225 I CA -0.451 60.873 61.300 0.039 0.000 1.180 225 I CB 1.129 39.163 38.000 0.056 0.000 1.340 225 I HN 0.768 nan 8.210 nan 0.000 0.455 226 T N 1.228 115.809 114.554 0.045 0.000 2.868 226 T HA 0.651 5.004 4.350 0.006 0.000 0.306 226 T C -1.349 173.400 174.700 0.081 0.000 1.224 226 T CA -0.678 61.495 62.100 0.121 0.000 1.012 226 T CB 1.584 70.506 68.868 0.091 0.000 1.221 226 T HN 0.395 nan 8.240 nan 0.000 0.499 227 W N 0.360 121.743 121.300 0.139 0.000 2.671 227 W HA 0.799 5.462 4.660 0.006 0.000 0.360 227 W C -0.201 176.377 176.519 0.098 0.000 1.128 227 W CA -0.733 56.693 57.345 0.135 0.000 1.184 227 W CB 1.931 31.441 29.460 0.084 0.000 1.415 227 W HN 1.096 nan 8.180 nan 0.000 0.604 228 A N 2.247 125.262 122.820 0.325 0.000 2.599 228 A HA 0.265 4.589 4.320 0.006 0.000 0.300 228 A C -1.092 176.478 177.584 -0.023 0.000 1.151 228 A CA -0.811 51.307 52.037 0.134 0.000 0.883 228 A CB 0.605 19.713 19.000 0.181 0.000 1.480 228 A HN 0.391 nan 8.150 nan 0.000 0.401 229 K N 1.938 122.194 120.400 -0.240 0.000 2.276 229 K HA 0.254 4.577 4.320 0.006 0.000 0.283 229 K C -0.598 175.831 176.600 -0.284 0.000 1.044 229 K CA 0.153 56.120 56.287 -0.533 0.000 0.944 229 K CB 0.387 32.256 32.500 -1.053 0.000 1.012 229 K HN 0.641 nan 8.250 nan 0.000 0.472 230 D N 2.999 123.263 120.400 -0.226 0.000 2.686 230 D HA -0.236 4.408 4.640 0.006 0.000 0.235 230 D C -0.573 175.691 176.300 -0.060 0.000 1.160 230 D CA 1.339 55.275 54.000 -0.106 0.000 0.645 230 D CB -1.551 39.198 40.800 -0.084 0.000 1.039 230 D HN 0.921 nan 8.370 nan 0.000 0.423 231 N N -1.162 117.515 118.700 -0.039 0.000 2.740 231 N HA -0.293 4.450 4.740 0.006 0.000 0.248 231 N C -0.048 175.449 175.510 -0.023 0.000 1.062 231 N CA 0.850 53.895 53.050 -0.009 0.000 0.704 231 N CB -0.419 38.066 38.487 -0.003 0.000 0.968 231 N HN 0.447 nan 8.380 nan 0.000 0.547 232 R N 1.196 121.677 120.500 -0.031 0.000 2.512 232 R HA 0.145 4.488 4.340 0.006 0.000 0.291 232 R C -0.987 175.302 176.300 -0.018 0.000 1.097 232 R CA -0.500 55.584 56.100 -0.026 0.000 0.940 232 R CB 1.269 31.558 30.300 -0.019 0.000 1.198 232 R HN 0.222 nan 8.270 nan 0.000 0.429 233 E N 5.075 125.266 120.200 -0.015 0.000 2.585 233 E HA -0.066 4.287 4.350 0.006 0.000 0.252 233 E C -0.328 176.297 176.600 0.042 0.000 0.981 233 E CA 0.322 56.728 56.400 0.010 0.000 0.943 233 E CB 0.470 30.167 29.700 -0.005 0.000 0.923 233 E HN 0.445 nan 8.360 nan 0.000 0.486 234 I N 5.960 126.576 120.570 0.076 0.000 2.436 234 I HA 0.103 4.276 4.170 0.006 0.000 0.289 234 I C 0.845 177.034 176.117 0.120 0.000 1.083 234 I CA 0.274 61.627 61.300 0.087 0.000 1.372 234 I CB 0.418 38.453 38.000 0.059 0.000 1.408 234 I HN 0.341 nan 8.210 nan 0.000 0.516 235 R N 6.341 126.909 120.500 0.114 0.000 2.711 235 R HA 0.528 4.871 4.340 0.006 0.000 0.284 235 R C -2.339 174.021 176.300 0.100 0.000 0.968 235 R CA -1.746 54.413 56.100 0.098 0.000 0.924 235 R CB 1.578 31.920 30.300 0.070 0.000 1.162 235 R HN 0.326 nan 8.270 nan 0.000 0.465 236 P HA 0.151 nan 4.420 nan 0.000 0.269 236 P C 0.428 177.755 177.300 0.045 0.000 1.209 236 P CA 0.267 63.405 63.100 0.063 0.000 0.776 236 P CB 0.740 32.472 31.700 0.053 0.000 0.876 237 G N 0.054 108.871 108.800 0.029 0.000 2.905 237 G HA2 -0.045 3.918 3.960 0.006 0.000 0.196 237 G HA3 -0.045 3.918 3.960 0.006 0.000 0.196 237 G C 0.495 175.388 174.900 -0.012 0.000 1.044 237 G CA 0.080 45.186 45.100 0.010 0.000 0.778 237 G HN 0.888 nan 8.290 nan 0.000 0.474 238 G N 0.246 109.033 108.800 -0.022 0.000 2.945 238 G HA2 0.407 4.370 3.960 0.006 0.000 0.156 238 G HA3 0.407 4.370 3.960 0.006 0.000 0.156 238 G C 0.793 175.602 174.900 -0.153 0.000 1.375 238 G CA 0.849 45.901 45.100 -0.081 0.000 1.039 238 G HN 0.327 nan 8.290 nan 0.000 0.586 239 N N -1.353 117.152 118.700 -0.325 0.000 2.520 239 N HA 0.015 4.759 4.740 0.006 0.000 0.185 239 N C -0.535 174.708 175.510 -0.446 0.000 1.068 239 N CA 0.371 53.157 53.050 -0.440 0.000 0.911 239 N CB -0.152 37.978 38.487 -0.595 0.000 0.961 239 N HN 0.327 nan 8.380 nan 0.000 0.446 240 Y N -0.098 120.203 120.300 0.002 0.000 2.360 240 Y HA 0.407 4.961 4.550 0.006 0.000 0.337 240 Y C -0.080 175.792 175.900 -0.047 0.000 1.039 240 Y CA -1.346 56.745 58.100 -0.015 0.000 1.109 240 Y CB 1.260 39.731 38.460 0.019 0.000 1.201 240 Y HN -0.092 nan 8.280 nan 0.000 0.458 241 K N 1.970 122.410 120.400 0.067 0.000 2.426 241 K HA 0.770 5.093 4.320 0.006 0.000 0.254 241 K C -1.602 174.948 176.600 -0.082 0.000 0.936 241 K CA -0.712 55.573 56.287 -0.004 0.000 0.801 241 K CB 1.542 34.032 32.500 -0.017 0.000 1.139 241 K HN 0.638 nan 8.250 nan 0.000 0.424 242 M N 2.644 122.201 119.600 -0.071 0.000 2.243 242 M HA 0.439 4.922 4.480 0.006 0.000 0.324 242 M C -0.875 175.439 176.300 0.022 0.000 1.031 242 M CA -0.423 54.807 55.300 -0.117 0.000 0.949 242 M CB 2.440 34.978 32.600 -0.102 0.000 1.615 242 M HN 0.869 nan 8.290 nan 0.000 0.430 243 T N 1.325 115.911 114.554 0.054 0.000 2.916 243 T HA 0.902 5.255 4.350 0.006 0.000 0.292 243 T C -1.076 173.726 174.700 0.169 0.000 1.064 243 T CA -0.962 61.196 62.100 0.097 0.000 1.011 243 T CB 2.144 71.047 68.868 0.058 0.000 1.152 243 T HN 0.744 nan 8.240 nan 0.000 0.510 244 L N 1.296 122.607 121.223 0.147 0.000 2.710 244 L HA 0.635 4.979 4.340 0.006 0.000 0.262 244 L C -1.786 175.154 176.870 0.116 0.000 0.940 244 L CA -0.729 54.209 54.840 0.163 0.000 0.944 244 L CB 1.432 43.605 42.059 0.192 0.000 1.348 244 L HN 0.816 nan 8.230 nan 0.000 0.425 245 V N 0.749 120.730 119.914 0.112 0.000 2.569 245 V HA 0.621 4.744 4.120 0.006 0.000 0.301 245 V C -0.131 176.020 176.094 0.095 0.000 1.044 245 V CA -0.389 61.962 62.300 0.085 0.000 0.874 245 V CB 1.383 33.244 31.823 0.064 0.000 1.002 245 V HN 0.895 nan 8.190 nan 0.000 0.424 246 E N 3.274 123.526 120.200 0.086 0.000 2.252 246 E HA -0.247 4.107 4.350 0.006 0.000 0.218 246 E C 0.448 177.155 176.600 0.177 0.000 1.253 246 E CA 0.678 57.139 56.400 0.101 0.000 0.705 246 E CB -1.229 28.520 29.700 0.082 0.000 1.172 246 E HN 1.132 nan 8.360 nan 0.000 0.369 247 N N -2.038 116.739 118.700 0.129 0.000 2.828 247 N HA -0.169 4.574 4.740 0.006 0.000 0.248 247 N C -0.490 175.179 175.510 0.265 0.000 1.044 247 N CA 1.821 54.924 53.050 0.088 0.000 0.851 247 N CB -0.941 37.492 38.487 -0.089 0.000 1.136 247 N HN 0.374 nan 8.380 nan 0.000 0.572 248 T N -0.547 114.192 114.554 0.309 0.000 2.947 248 T HA 0.724 5.077 4.350 0.006 0.000 0.337 248 T C -0.024 174.829 174.700 0.254 0.000 1.139 248 T CA 0.030 62.322 62.100 0.321 0.000 0.992 248 T CB 0.114 69.102 68.868 0.199 0.000 1.043 248 T HN 0.354 nan 8.240 nan 0.000 0.498 249 A N 4.028 127.030 122.820 0.303 0.000 2.354 249 A HA 0.705 5.028 4.320 0.006 0.000 0.269 249 A C 0.319 178.198 177.584 0.491 0.000 1.109 249 A CA -0.501 51.787 52.037 0.418 0.000 0.800 249 A CB 0.332 19.592 19.000 0.434 0.000 1.045 249 A HN 0.814 nan 8.150 nan 0.000 0.489 250 T N 1.760 116.576 114.554 0.437 0.000 3.170 250 T HA 0.399 4.752 4.350 0.006 0.000 0.315 250 T C -0.852 173.764 174.700 -0.140 0.000 0.967 250 T CA -0.463 61.752 62.100 0.191 0.000 1.024 250 T CB 0.771 69.701 68.868 0.103 0.000 1.018 250 T HN 0.629 nan 8.240 nan 0.000 0.449 251 L N 3.828 124.744 121.223 -0.512 0.000 2.265 251 L HA 0.575 4.919 4.340 0.006 0.000 0.289 251 L C -0.796 175.867 176.870 -0.345 0.000 1.033 251 L CA 0.027 54.414 54.840 -0.755 0.000 0.814 251 L CB 0.729 41.882 42.059 -1.509 0.000 1.203 251 L HN 0.785 nan 8.230 nan 0.000 0.423 252 T N 4.732 119.151 114.554 -0.225 0.000 2.770 252 T HA 0.405 4.759 4.350 0.006 0.000 0.283 252 T C 0.020 174.683 174.700 -0.062 0.000 0.988 252 T CA -0.391 61.605 62.100 -0.173 0.000 0.957 252 T CB 1.812 70.607 68.868 -0.123 0.000 0.930 252 T HN 0.372 nan 8.240 nan 0.000 0.443 253 V N 5.589 125.456 119.914 -0.078 0.000 2.432 253 V HA 0.214 4.337 4.120 0.006 0.000 0.271 253 V C 1.135 177.199 176.094 -0.051 0.000 1.046 253 V CA -0.194 62.138 62.300 0.053 0.000 0.945 253 V CB 0.579 32.450 31.823 0.081 0.000 0.992 253 V HN 0.810 nan 8.190 nan 0.000 0.471 254 L N 3.388 124.574 121.223 -0.061 0.000 1.995 254 L HA 0.172 4.515 4.340 0.006 0.000 0.206 254 L C 1.377 178.205 176.870 -0.070 0.000 1.098 254 L CA 0.914 55.710 54.840 -0.073 0.000 0.762 254 L CB -0.130 41.883 42.059 -0.076 0.000 0.900 254 L HN 0.453 nan 8.230 nan 0.000 0.441 255 K N 0.973 121.327 120.400 -0.077 0.000 2.300 255 K HA 0.262 4.585 4.320 0.006 0.000 0.264 255 K C -0.964 175.606 176.600 -0.051 0.000 1.083 255 K CA -0.377 55.874 56.287 -0.060 0.000 0.958 255 K CB 0.870 33.336 32.500 -0.057 0.000 1.318 255 K HN -0.113 nan 8.250 nan 0.000 0.448 256 V N 4.992 124.886 119.914 -0.034 0.000 2.442 256 V HA -0.087 4.037 4.120 0.006 0.000 0.272 256 V C 0.978 177.073 176.094 0.001 0.000 0.989 256 V CA 0.411 62.707 62.300 -0.008 0.000 1.123 256 V CB -0.572 31.244 31.823 -0.012 0.000 1.008 256 V HN 0.877 nan 8.190 nan 0.000 0.469 257 T N 2.312 116.872 114.554 0.011 0.000 2.852 257 T HA 0.343 4.697 4.350 0.006 0.000 0.281 257 T C 1.104 175.827 174.700 0.038 0.000 0.993 257 T CA -0.604 61.504 62.100 0.014 0.000 0.933 257 T CB 1.075 69.945 68.868 0.003 0.000 1.187 257 T HN 0.451 nan 8.240 nan 0.000 0.559 258 K N -0.166 120.255 120.400 0.035 0.000 2.148 258 K HA 0.043 4.367 4.320 0.006 0.000 0.204 258 K C 2.016 178.656 176.600 0.067 0.000 1.050 258 K CA 1.078 57.392 56.287 0.044 0.000 0.942 258 K CB -0.537 31.983 32.500 0.032 0.000 0.724 258 K HN 0.786 nan 8.250 nan 0.000 0.446 259 G N 0.661 109.504 108.800 0.071 0.000 3.262 259 G HA2 -0.074 3.890 3.960 0.006 0.000 0.228 259 G HA3 -0.074 3.890 3.960 0.006 0.000 0.228 259 G C 0.241 175.241 174.900 0.167 0.000 1.197 259 G CA -0.014 45.144 45.100 0.095 0.000 0.819 259 G HN 0.152 nan 8.290 nan 0.000 0.531 260 D N 0.369 120.888 120.400 0.199 0.000 2.369 260 D HA 0.221 4.864 4.640 0.006 0.000 0.211 260 D C 1.405 177.928 176.300 0.370 0.000 1.077 260 D CA 0.005 54.217 54.000 0.354 0.000 0.842 260 D CB 0.797 41.788 40.800 0.318 0.000 0.947 260 D HN 0.265 nan 8.370 nan 0.000 0.509 261 A N 0.470 123.432 122.820 0.238 0.000 2.363 261 A HA 0.638 4.962 4.320 0.006 0.000 0.270 261 A C 0.932 178.650 177.584 0.223 0.000 1.121 261 A CA 0.589 52.758 52.037 0.220 0.000 0.800 261 A CB 0.556 19.635 19.000 0.131 0.000 1.052 261 A HN 0.246 nan 8.150 nan 0.000 0.493 262 G N 0.306 109.266 108.800 0.266 0.000 2.320 262 G HA2 0.274 4.237 3.960 0.006 0.000 0.274 262 G HA3 0.274 4.237 3.960 0.006 0.000 0.274 262 G C -0.951 174.092 174.900 0.239 0.000 1.324 262 G CA -0.336 44.871 45.100 0.178 0.000 0.957 262 G HN 0.956 nan 8.290 nan 0.000 0.481 263 Q N 0.015 119.859 119.800 0.073 0.000 2.331 263 Q HA 0.593 4.937 4.340 0.006 0.000 0.257 263 Q C -1.366 174.610 176.000 -0.040 0.000 0.957 263 Q CA -0.589 55.244 55.803 0.049 0.000 0.923 263 Q CB 0.631 29.360 28.738 -0.015 0.000 1.212 263 Q HN 0.425 nan 8.270 nan 0.000 0.443 264 Y N 2.094 122.269 120.300 -0.209 0.000 2.335 264 Y HA 0.338 4.891 4.550 0.006 0.000 0.339 264 Y C -0.049 175.752 175.900 -0.165 0.000 0.987 264 Y CA -0.481 57.514 58.100 -0.174 0.000 1.140 264 Y CB 1.989 40.246 38.460 -0.339 0.000 1.173 264 Y HN 0.417 nan 8.280 nan 0.000 0.486 265 T N 2.894 117.459 114.554 0.018 0.000 2.824 265 T HA 0.343 4.696 4.350 0.006 0.000 0.282 265 T C -0.917 173.581 174.700 -0.336 0.000 0.993 265 T CA -0.554 61.422 62.100 -0.206 0.000 0.967 265 T CB 1.182 69.909 68.868 -0.235 0.000 0.960 265 T HN 0.722 nan 8.240 nan 0.000 0.441 266 C N 3.998 122.857 119.300 -0.735 0.000 2.358 266 C HA 0.734 5.198 4.460 0.006 0.000 0.342 266 C C -1.254 173.342 174.990 -0.657 0.000 1.234 266 C CA -0.652 57.767 59.018 -0.999 0.000 1.969 266 C CB -0.623 26.228 27.740 -1.482 0.000 2.346 266 C HN 0.898 nan 8.230 nan 0.000 0.525 267 Y N 3.545 123.697 120.300 -0.246 0.000 2.326 267 Y HA 0.589 5.142 4.550 0.005 0.000 0.331 267 Y C 0.497 176.398 175.900 0.003 0.000 0.962 267 Y CA -0.222 57.855 58.100 -0.038 0.000 1.167 267 Y CB 1.359 39.780 38.460 -0.065 0.000 1.148 267 Y HN 0.893 nan 8.280 nan 0.000 0.463 268 A N 2.372 125.269 122.820 0.128 0.000 2.320 268 A HA 0.870 5.194 4.320 0.006 0.000 0.334 268 A C -0.484 177.061 177.584 -0.066 0.000 1.147 268 A CA -0.478 51.511 52.037 -0.081 0.000 0.820 268 A CB 1.031 19.745 19.000 -0.476 0.000 1.218 268 A HN 0.759 nan 8.150 nan 0.000 0.482 269 S N 1.443 117.096 115.700 -0.077 0.000 2.592 269 S HA 0.584 5.057 4.470 0.006 0.000 0.275 269 S C -1.100 173.460 174.600 -0.065 0.000 1.169 269 S CA -0.754 57.413 58.200 -0.056 0.000 0.958 269 S CB 0.961 64.150 63.200 -0.018 0.000 1.095 269 S HN 1.380 nan 8.310 nan 0.000 0.471 270 N N 1.623 120.281 118.700 -0.070 0.000 2.701 270 N HA 0.495 5.238 4.740 0.006 0.000 0.290 270 N C 1.053 176.534 175.510 -0.048 0.000 1.338 270 N CA -0.684 52.330 53.050 -0.060 0.000 0.799 270 N CB -0.088 38.354 38.487 -0.075 0.000 1.491 270 N HN 0.329 nan 8.380 nan 0.000 0.540 271 V N -0.606 119.283 119.914 -0.042 0.000 2.363 271 V HA -0.235 3.889 4.120 0.006 0.000 0.254 271 V C 1.854 177.925 176.094 -0.039 0.000 1.074 271 V CA 2.806 65.085 62.300 -0.034 0.000 1.069 271 V CB -1.390 30.415 31.823 -0.029 0.000 0.659 271 V HN 0.874 nan 8.190 nan 0.000 0.455 272 A N -1.608 121.181 122.820 -0.051 0.000 2.430 272 A HA 0.632 4.955 4.320 0.006 0.000 0.243 272 A C 0.813 178.366 177.584 -0.052 0.000 1.254 272 A CA 0.757 52.761 52.037 -0.055 0.000 0.914 272 A CB 0.142 19.098 19.000 -0.073 0.000 0.998 272 A HN 0.847 nan 8.150 nan 0.000 0.515 273 G N -0.861 107.910 108.800 -0.048 0.000 2.317 273 G HA2 0.461 4.424 3.960 0.006 0.000 0.293 273 G HA3 0.461 4.424 3.960 0.006 0.000 0.293 273 G C -1.567 173.308 174.900 -0.042 0.000 1.287 273 G CA -0.728 44.347 45.100 -0.041 0.000 0.850 273 G HN 0.191 nan 8.290 nan 0.000 0.515 274 K N -0.835 119.546 120.400 -0.031 0.000 2.555 274 K HA 0.673 4.997 4.320 0.006 0.000 0.279 274 K C -1.800 174.790 176.600 -0.016 0.000 0.986 274 K CA -0.822 55.451 56.287 -0.023 0.000 0.880 274 K CB 2.884 35.397 32.500 0.020 0.000 1.474 274 K HN 0.646 nan 8.250 nan 0.000 0.433 275 D N -0.448 119.945 120.400 -0.011 0.000 2.692 275 D HA 0.557 5.201 4.640 0.006 0.000 0.290 275 D C -1.963 174.414 176.300 0.128 0.000 1.281 275 D CA -0.120 53.898 54.000 0.030 0.000 0.804 275 D CB 2.024 42.807 40.800 -0.028 0.000 1.331 275 D HN 0.506 nan 8.370 nan 0.000 0.432 276 S N -0.760 115.036 115.700 0.161 0.000 2.558 276 S HA 0.670 5.143 4.470 0.006 0.000 0.277 276 S C -0.889 173.600 174.600 -0.184 0.000 1.143 276 S CA -0.813 57.349 58.200 -0.063 0.000 0.865 276 S CB -0.050 62.819 63.200 -0.552 0.000 1.102 276 S HN 1.121 nan 8.310 nan 0.000 0.454 277 C N 0.424 119.422 119.300 -0.504 0.000 2.971 277 C HA 1.005 5.468 4.460 0.006 0.000 0.310 277 C C -0.407 174.328 174.990 -0.425 0.000 1.285 277 C CA -0.661 58.099 59.018 -0.431 0.000 1.593 277 C CB 0.994 28.408 27.740 -0.543 0.000 2.076 277 C HN 0.963 nan 8.230 nan 0.000 0.472 278 S N 0.394 115.923 115.700 -0.285 0.000 2.614 278 S HA 0.825 5.298 4.470 0.006 0.000 0.288 278 S C -0.078 174.393 174.600 -0.216 0.000 1.137 278 S CA -0.068 57.989 58.200 -0.237 0.000 0.992 278 S CB 1.532 64.629 63.200 -0.172 0.000 1.026 278 S HN 1.404 nan 8.310 nan 0.000 0.486 279 A N 2.128 124.765 122.820 -0.306 0.000 2.624 279 A HA 0.929 5.252 4.320 0.006 0.000 0.267 279 A C -0.751 176.657 177.584 -0.293 0.000 1.282 279 A CA -0.632 51.179 52.037 -0.375 0.000 0.934 279 A CB 0.911 19.457 19.000 -0.758 0.000 1.510 279 A HN 0.597 nan 8.150 nan 0.000 0.477 280 Q N -0.955 118.715 119.800 -0.217 0.000 2.296 280 Q HA 0.477 4.820 4.340 0.006 0.000 0.254 280 Q C -2.013 174.079 176.000 0.154 0.000 0.936 280 Q CA -0.279 55.527 55.803 0.006 0.000 0.834 280 Q CB 1.607 30.362 28.738 0.028 0.000 1.340 280 Q HN 0.704 nan 8.270 nan 0.000 0.428 281 L N 3.011 124.376 121.223 0.237 0.000 2.278 281 L HA 0.815 5.158 4.340 0.006 0.000 0.287 281 L C -0.195 176.764 176.870 0.148 0.000 1.072 281 L CA 0.352 55.318 54.840 0.210 0.000 0.819 281 L CB 1.010 43.141 42.059 0.120 0.000 1.176 281 L HN 0.650 nan 8.230 nan 0.000 0.435 282 G N 5.569 114.426 108.800 0.094 0.000 2.547 282 G HA2 0.516 4.479 3.960 0.006 0.000 0.327 282 G HA3 0.516 4.479 3.960 0.006 0.000 0.327 282 G C -0.910 174.018 174.900 0.047 0.000 1.118 282 G CA -0.417 44.724 45.100 0.068 0.000 1.022 282 G HN 0.494 nan 8.290 nan 0.000 0.464 283 V N 2.995 122.941 119.914 0.053 0.000 2.488 283 V HA 0.183 4.306 4.120 0.006 0.000 0.277 283 V C 0.250 176.359 176.094 0.025 0.000 1.046 283 V CA -0.405 61.917 62.300 0.036 0.000 0.986 283 V CB 1.084 32.935 31.823 0.047 0.000 0.989 283 V HN 0.730 nan 8.190 nan 0.000 0.475 284 Q N 4.095 123.903 119.800 0.014 0.000 2.322 284 Q HA 0.372 4.716 4.340 0.006 0.000 0.256 284 Q C -0.632 175.371 176.000 0.006 0.000 0.960 284 Q CA -0.212 55.595 55.803 0.008 0.000 0.934 284 Q CB 1.155 29.895 28.738 0.003 0.000 1.200 284 Q HN 0.751 nan 8.270 nan 0.000 0.435 285 E N 4.511 124.713 120.200 0.004 0.000 2.109 285 E HA 0.282 4.635 4.350 0.006 0.000 0.278 285 E C -2.354 174.242 176.600 -0.008 0.000 0.954 285 E CA -2.321 54.079 56.400 0.001 0.000 0.779 285 E CB 0.635 30.336 29.700 0.002 0.000 1.093 285 E HN 0.321 nan 8.360 nan 0.000 0.401 286 P HA 0.020 nan 4.420 nan 0.000 0.269 286 P C -2.455 174.825 177.300 -0.034 0.000 1.217 286 P CA -1.230 61.863 63.100 -0.013 0.000 0.783 286 P CB -0.329 31.371 31.700 -0.000 0.000 0.898 287 P HA 0.113 nan 4.420 nan 0.000 0.268 287 P C -0.210 176.999 177.300 -0.151 0.000 1.204 287 P CA 0.429 63.449 63.100 -0.133 0.000 0.768 287 P CB 0.295 31.879 31.700 -0.194 0.000 0.842 288 R N 1.951 122.348 120.500 -0.173 0.000 2.686 288 R HA 0.556 4.900 4.340 0.006 0.000 0.286 288 R C -1.174 175.022 176.300 -0.174 0.000 0.969 288 R CA -0.804 55.237 56.100 -0.097 0.000 0.898 288 R CB 0.935 31.229 30.300 -0.010 0.000 1.183 288 R HN 0.136 nan 8.270 nan 0.000 0.456 289 F N 2.873 122.832 119.950 0.015 0.000 2.404 289 F HA 0.279 4.809 4.527 0.006 0.000 0.359 289 F C 1.349 177.166 175.800 0.028 0.000 1.134 289 F CA -0.434 57.578 58.000 0.020 0.000 1.160 289 F CB 0.688 39.697 39.000 0.014 0.000 1.186 289 F HN 0.500 nan 8.300 nan 0.000 0.526 290 I N 1.481 122.137 120.570 0.143 0.000 2.206 290 I HA -0.097 4.076 4.170 0.006 0.000 0.239 290 I C 0.998 177.192 176.117 0.130 0.000 1.078 290 I CA 0.995 62.359 61.300 0.107 0.000 1.367 290 I CB -0.038 38.002 38.000 0.066 0.000 1.078 290 I HN 0.310 nan 8.210 nan 0.000 0.413 291 K N 2.021 122.515 120.400 0.156 0.000 2.473 291 K HA 0.279 4.603 4.320 0.006 0.000 0.246 291 K C -0.640 176.076 176.600 0.194 0.000 1.011 291 K CA -0.431 55.944 56.287 0.145 0.000 0.984 291 K CB 0.680 33.250 32.500 0.117 0.000 1.250 291 K HN -0.010 nan 8.250 nan 0.000 0.454 292 K N 2.253 122.750 120.400 0.162 0.000 2.132 292 K HA 0.201 4.524 4.320 0.006 0.000 0.240 292 K C 0.159 176.817 176.600 0.096 0.000 1.036 292 K CA -0.448 55.901 56.287 0.103 0.000 0.888 292 K CB 0.464 32.954 32.500 -0.016 0.000 1.071 292 K HN 0.345 nan 8.250 nan 0.000 0.502 293 L N 1.249 122.513 121.223 0.069 0.000 2.453 293 L HA 0.102 4.446 4.340 0.006 0.000 0.261 293 L C 0.561 177.494 176.870 0.104 0.000 1.179 293 L CA -0.469 54.458 54.840 0.145 0.000 0.813 293 L CB 0.347 42.523 42.059 0.194 0.000 1.110 293 L HN 0.664 nan 8.230 nan 0.000 0.466 294 E N 1.281 121.557 120.200 0.127 0.000 2.338 294 E HA 0.178 4.531 4.350 0.006 0.000 0.272 294 E C -2.198 174.464 176.600 0.103 0.000 1.029 294 E CA -1.408 55.041 56.400 0.081 0.000 0.872 294 E CB 0.744 30.468 29.700 0.040 0.000 1.015 294 E HN 0.267 nan 8.360 nan 0.000 0.417 295 P HA -0.261 nan 4.420 nan 0.000 0.212 295 P C 0.121 177.466 177.300 0.075 0.000 1.174 295 P CA 2.042 65.171 63.100 0.049 0.000 0.934 295 P CB 0.043 31.759 31.700 0.027 0.000 0.791 296 S N -2.493 113.249 115.700 0.070 0.000 2.704 296 S HA 0.744 5.217 4.470 0.006 0.000 0.296 296 S C -0.607 174.039 174.600 0.076 0.000 1.138 296 S CA -0.750 57.499 58.200 0.082 0.000 0.875 296 S CB 2.788 66.017 63.200 0.049 0.000 1.151 296 S HN 0.086 nan 8.310 nan 0.000 0.500 297 R N -0.297 120.249 120.500 0.077 0.000 2.733 297 R HA 0.737 5.080 4.340 0.006 0.000 0.272 297 R C -2.102 174.208 176.300 0.017 0.000 1.029 297 R CA -0.760 55.355 56.100 0.026 0.000 0.888 297 R CB 1.223 31.524 30.300 0.002 0.000 1.251 297 R HN 0.792 nan 8.270 nan 0.000 0.464 298 I N 2.206 122.763 120.570 -0.021 0.000 2.610 298 I HA 0.430 4.603 4.170 0.006 0.000 0.289 298 I C -1.235 174.854 176.117 -0.046 0.000 1.163 298 I CA -0.822 60.465 61.300 -0.023 0.000 1.044 298 I CB 2.434 40.418 38.000 -0.026 0.000 1.251 298 I HN 0.270 nan 8.210 nan 0.000 0.424 299 V N 5.102 124.992 119.914 -0.039 0.000 2.971 299 V HA 0.403 4.527 4.120 0.006 0.000 0.309 299 V C -0.244 175.828 176.094 -0.037 0.000 1.130 299 V CA -1.039 61.225 62.300 -0.059 0.000 0.964 299 V CB 2.160 33.931 31.823 -0.085 0.000 1.029 299 V HN 0.700 nan 8.190 nan 0.000 0.427 300 K N 2.464 122.839 120.400 -0.041 0.000 2.295 300 K HA 0.269 4.592 4.320 0.006 0.000 0.270 300 K C 0.041 176.639 176.600 -0.004 0.000 1.011 300 K CA -0.256 56.020 56.287 -0.019 0.000 0.953 300 K CB 1.082 33.571 32.500 -0.017 0.000 0.956 300 K HN 0.824 nan 8.250 nan 0.000 0.477 301 Q N 2.113 121.920 119.800 0.012 0.000 2.364 301 Q HA -0.059 4.284 4.340 0.006 0.000 0.267 301 Q C -0.942 175.074 176.000 0.026 0.000 0.999 301 Q CA 0.580 56.397 55.803 0.024 0.000 0.886 301 Q CB 0.431 29.188 28.738 0.032 0.000 1.243 301 Q HN 0.740 nan 8.270 nan 0.000 0.415 302 D N 2.559 122.979 120.400 0.033 0.000 2.778 302 D HA -0.149 4.495 4.640 0.006 0.000 0.246 302 D C -0.562 175.770 176.300 0.053 0.000 1.107 302 D CA 1.152 55.175 54.000 0.039 0.000 0.732 302 D CB -0.468 40.351 40.800 0.031 0.000 1.055 302 D HN 0.712 nan 8.370 nan 0.000 0.429 303 E N -0.974 119.265 120.200 0.065 0.000 4.218 303 E HA 0.468 4.821 4.350 0.006 0.000 0.120 303 E C -0.245 176.468 176.600 0.188 0.000 1.177 303 E CA -0.560 55.898 56.400 0.096 0.000 0.754 303 E CB 1.462 31.154 29.700 -0.012 0.000 1.924 303 E HN 0.466 nan 8.360 nan 0.000 0.458 304 H N -1.341 117.733 119.070 0.006 0.000 2.921 304 H HA 0.592 5.151 4.556 0.006 0.000 0.287 304 H C -1.317 173.968 175.328 -0.073 0.000 1.434 304 H CA -0.550 55.484 56.048 -0.024 0.000 1.178 304 H CB 1.682 31.467 29.762 0.039 0.000 1.836 304 H HN 0.424 nan 8.280 nan 0.000 0.495 305 T N 0.173 114.675 114.554 -0.086 0.000 2.893 305 T HA 0.428 4.782 4.350 0.006 0.000 0.337 305 T C -1.735 172.890 174.700 -0.125 0.000 1.587 305 T CA -0.940 61.056 62.100 -0.172 0.000 1.066 305 T CB 1.497 70.230 68.868 -0.225 0.000 1.414 305 T HN 0.856 nan 8.240 nan 0.000 0.488 306 R N 3.060 123.463 120.500 -0.162 0.000 2.415 306 R HA 0.431 4.774 4.340 0.006 0.000 0.292 306 R C -1.389 174.822 176.300 -0.149 0.000 1.295 306 R CA -0.501 55.525 56.100 -0.122 0.000 1.137 306 R CB 0.192 30.459 30.300 -0.055 0.000 1.135 306 R HN 0.597 nan 8.270 nan 0.000 0.560 307 Y N 1.867 122.088 120.300 -0.132 0.000 2.359 307 Y HA 0.116 4.670 4.550 0.006 0.000 0.330 307 Y C 0.471 176.391 175.900 0.033 0.000 1.143 307 Y CA 0.554 58.616 58.100 -0.063 0.000 1.318 307 Y CB 0.989 39.380 38.460 -0.116 0.000 1.234 307 Y HN 0.492 nan 8.280 nan 0.000 0.522 308 E N 2.854 123.224 120.200 0.283 0.000 2.290 308 E HA 0.501 4.854 4.350 0.006 0.000 0.274 308 E C -1.920 174.866 176.600 0.310 0.000 0.889 308 E CA -0.640 55.929 56.400 0.282 0.000 0.760 308 E CB 1.565 31.362 29.700 0.161 0.000 1.206 308 E HN 0.698 nan 8.360 nan 0.000 0.419 309 C N 3.315 122.824 119.300 0.348 0.000 2.667 309 C HA 0.664 5.127 4.460 0.006 0.000 0.323 309 C C -1.219 173.926 174.990 0.258 0.000 1.214 309 C CA -0.553 58.649 59.018 0.306 0.000 1.721 309 C CB 1.497 29.421 27.740 0.307 0.000 2.275 309 C HN 0.811 nan 8.230 nan 0.000 0.491 310 K N 3.533 124.072 120.400 0.232 0.000 2.507 310 K HA 0.718 5.041 4.320 0.006 0.000 0.253 310 K C -1.239 175.413 176.600 0.088 0.000 0.969 310 K CA -0.035 56.349 56.287 0.163 0.000 0.908 310 K CB 0.189 32.766 32.500 0.129 0.000 1.127 310 K HN 0.589 nan 8.250 nan 0.000 0.437 311 I N 2.359 122.973 120.570 0.073 0.000 2.493 311 I HA 0.700 4.873 4.170 0.006 0.000 0.298 311 I C 0.531 176.645 176.117 -0.006 0.000 0.998 311 I CA -1.040 60.213 61.300 -0.079 0.000 1.137 311 I CB 2.285 40.216 38.000 -0.114 0.000 1.310 311 I HN 0.641 nan 8.210 nan 0.000 0.445 312 G N 2.103 110.856 108.800 -0.078 0.000 2.725 312 G HA2 0.831 4.794 3.960 0.006 0.000 0.288 312 G HA3 0.831 4.794 3.960 0.006 0.000 0.288 312 G C -0.582 174.286 174.900 -0.053 0.000 1.399 312 G CA -0.269 44.809 45.100 -0.037 0.000 0.859 312 G HN 1.035 nan 8.290 nan 0.000 0.479 313 G N -0.931 107.852 108.800 -0.029 0.000 2.286 313 G HA2 0.341 4.305 3.960 0.006 0.000 0.118 313 G HA3 0.341 4.305 3.960 0.006 0.000 0.118 313 G C -0.251 174.641 174.900 -0.014 0.000 1.267 313 G CA 0.279 45.364 45.100 -0.026 0.000 1.171 313 G HN 1.302 nan 8.290 nan 0.000 0.465 314 S N 3.178 118.869 115.700 -0.015 0.000 2.586 314 S HA 0.663 5.136 4.470 0.006 0.000 0.274 314 S C -1.980 172.614 174.600 -0.011 0.000 1.281 314 S CA -0.580 57.614 58.200 -0.010 0.000 1.035 314 S CB 1.508 64.702 63.200 -0.010 0.000 0.962 314 S HN 0.622 nan 8.310 nan 0.000 0.512 315 P HA 0.057 nan 4.420 nan 0.000 0.268 315 P C -0.807 176.486 177.300 -0.011 0.000 1.208 315 P CA 0.227 63.323 63.100 -0.008 0.000 0.777 315 P CB 0.066 31.762 31.700 -0.007 0.000 0.875 316 E N -0.474 119.722 120.200 -0.005 0.000 2.326 316 E HA -0.146 4.207 4.350 0.006 0.000 0.195 316 E C -0.278 176.301 176.600 -0.036 0.000 1.367 316 E CA 0.068 56.460 56.400 -0.013 0.000 0.666 316 E CB -1.717 27.969 29.700 -0.024 0.000 1.147 316 E HN 0.395 nan 8.360 nan 0.000 0.384 317 I N 0.108 120.690 120.570 0.021 0.000 2.783 317 I HA 0.511 4.684 4.170 0.006 0.000 0.312 317 I C 0.426 176.507 176.117 -0.059 0.000 0.988 317 I CA -0.680 60.616 61.300 -0.007 0.000 1.182 317 I CB 1.366 39.461 38.000 0.158 0.000 1.368 317 I HN -0.006 nan 8.210 nan 0.000 0.511 318 K N 2.655 122.901 120.400 -0.256 0.000 2.581 318 K HA 0.537 4.861 4.320 0.006 0.000 0.249 318 K C -1.676 174.739 176.600 -0.308 0.000 0.966 318 K CA -0.622 55.504 56.287 -0.268 0.000 0.811 318 K CB 2.813 35.116 32.500 -0.327 0.000 1.223 318 K HN 0.282 nan 8.250 nan 0.000 0.438 319 V N 4.355 124.016 119.914 -0.422 0.000 2.394 319 V HA 0.447 4.570 4.120 0.006 0.000 0.282 319 V C -0.855 175.013 176.094 -0.377 0.000 1.031 319 V CA -0.836 61.145 62.300 -0.531 0.000 0.881 319 V CB 1.009 32.368 31.823 -0.773 0.000 0.982 319 V HN 0.505 nan 8.190 nan 0.000 0.451 320 L N 4.731 125.664 121.223 -0.484 0.000 2.404 320 L HA 0.520 4.863 4.340 0.006 0.000 0.272 320 L C -0.857 175.533 176.870 -0.800 0.000 0.980 320 L CA -0.131 54.406 54.840 -0.505 0.000 0.836 320 L CB 1.387 43.173 42.059 -0.454 0.000 1.238 320 L HN 0.562 nan 8.230 nan 0.000 0.408 321 W N 2.665 123.681 121.300 -0.473 0.000 2.316 321 W HA 0.501 5.164 4.660 0.006 0.000 0.321 321 W C -0.665 175.542 176.519 -0.521 0.000 1.203 321 W CA 0.004 57.120 57.345 -0.381 0.000 1.214 321 W CB 0.473 29.840 29.460 -0.155 0.000 1.169 321 W HN 0.292 nan 8.180 nan 0.000 0.561 322 Y N 2.120 122.488 120.300 0.113 0.000 2.526 322 Y HA 0.206 4.760 4.550 0.006 0.000 0.328 322 Y C 0.138 175.944 175.900 -0.157 0.000 0.995 322 Y CA -2.020 56.058 58.100 -0.037 0.000 1.304 322 Y CB 0.869 39.291 38.460 -0.064 0.000 1.096 322 Y HN 0.225 nan 8.280 nan 0.000 0.499 323 K N 3.954 124.261 120.400 -0.156 0.000 2.237 323 K HA 0.101 4.424 4.320 0.006 0.000 0.283 323 K C -0.134 176.282 176.600 -0.307 0.000 1.080 323 K CA 0.573 56.561 56.287 -0.499 0.000 0.965 323 K CB -0.343 31.805 32.500 -0.587 0.000 1.098 323 K HN 0.616 nan 8.250 nan 0.000 0.434 324 D N 4.110 124.345 120.400 -0.275 0.000 2.800 324 D HA -0.184 4.459 4.640 0.006 0.000 0.232 324 D C -0.342 175.886 176.300 -0.120 0.000 1.137 324 D CA 1.248 55.147 54.000 -0.168 0.000 0.718 324 D CB -0.692 40.013 40.800 -0.158 0.000 1.084 324 D HN 0.806 nan 8.370 nan 0.000 0.432 325 E N -3.205 116.937 120.200 -0.097 0.000 4.202 325 E HA -0.162 4.192 4.350 0.006 0.000 0.388 325 E C -0.182 176.344 176.600 -0.122 0.000 0.580 325 E CA 1.764 58.068 56.400 -0.161 0.000 1.386 325 E CB -1.439 28.154 29.700 -0.177 0.000 1.836 325 E HN 0.488 nan 8.360 nan 0.000 0.378 326 T N 0.898 115.437 114.554 -0.024 0.000 2.806 326 T HA 0.329 4.683 4.350 0.006 0.000 0.290 326 T C 0.282 175.072 174.700 0.149 0.000 0.966 326 T CA -0.511 61.603 62.100 0.025 0.000 1.060 326 T CB 1.612 70.457 68.868 -0.040 0.000 0.927 326 T HN 0.188 nan 8.240 nan 0.000 0.485 327 E N 2.393 122.721 120.200 0.213 0.000 2.481 327 E HA 0.043 4.396 4.350 0.006 0.000 0.263 327 E C -0.642 175.957 176.600 -0.002 0.000 0.992 327 E CA -0.058 56.436 56.400 0.157 0.000 0.938 327 E CB 0.408 30.187 29.700 0.132 0.000 0.933 327 E HN 0.519 nan 8.360 nan 0.000 0.453 328 I N 5.249 125.789 120.570 -0.051 0.000 2.307 328 I HA 0.065 4.238 4.170 0.006 0.000 0.289 328 I C 0.676 176.790 176.117 -0.005 0.000 1.021 328 I CA -0.610 60.612 61.300 -0.129 0.000 1.224 328 I CB 1.141 39.047 38.000 -0.157 0.000 1.376 328 I HN 0.527 nan 8.210 nan 0.000 0.470 329 Q N 3.939 123.763 119.800 0.040 0.000 2.584 329 Q HA -0.008 4.336 4.340 0.006 0.000 0.235 329 Q C -0.034 176.082 176.000 0.193 0.000 1.079 329 Q CA 0.136 56.017 55.803 0.130 0.000 0.977 329 Q CB 0.814 29.646 28.738 0.157 0.000 1.293 329 Q HN 0.465 nan 8.270 nan 0.000 0.553 330 E N 0.701 120.994 120.200 0.155 0.000 2.014 330 E HA 0.218 4.572 4.350 0.006 0.000 0.275 330 E C -1.228 175.449 176.600 0.128 0.000 0.997 330 E CA -0.216 56.269 56.400 0.142 0.000 0.804 330 E CB 0.258 30.023 29.700 0.110 0.000 1.090 330 E HN 0.550 nan 8.360 nan 0.000 0.401 331 S N 1.993 117.772 115.700 0.131 0.000 2.900 331 S HA 0.359 4.833 4.470 0.006 0.000 0.320 331 S C 0.752 175.375 174.600 0.038 0.000 1.130 331 S CA -0.207 58.031 58.200 0.063 0.000 0.863 331 S CB 0.685 63.904 63.200 0.031 0.000 1.295 331 S HN 0.454 nan 8.310 nan 0.000 0.596 332 S N -0.554 115.150 115.700 0.006 0.000 2.561 332 S HA 0.095 4.569 4.470 0.006 0.000 0.225 332 S C 1.339 175.981 174.600 0.070 0.000 0.977 332 S CA 0.638 58.875 58.200 0.062 0.000 0.926 332 S CB -0.333 62.857 63.200 -0.017 0.000 0.769 332 S HN 0.578 nan 8.310 nan 0.000 0.533 333 K N 0.974 121.248 120.400 -0.210 0.000 2.141 333 K HA 0.310 4.634 4.320 0.006 0.000 0.202 333 K C -0.601 175.592 176.600 -0.680 0.000 1.045 333 K CA 0.536 56.482 56.287 -0.569 0.000 0.971 333 K CB 0.043 31.901 32.500 -1.069 0.000 0.795 333 K HN 0.423 nan 8.250 nan 0.000 0.459 334 F N 2.090 122.042 119.950 0.002 0.000 2.451 334 F HA 0.468 4.999 4.527 0.006 0.000 0.367 334 F C -0.095 175.647 175.800 -0.098 0.000 1.100 334 F CA -1.096 56.856 58.000 -0.080 0.000 1.171 334 F CB 0.707 39.678 39.000 -0.049 0.000 1.405 334 F HN -0.315 nan 8.300 nan 0.000 0.482 335 R N 2.370 122.851 120.500 -0.032 0.000 2.560 335 R HA 0.755 5.099 4.340 0.006 0.000 0.270 335 R C -0.449 175.801 176.300 -0.082 0.000 1.074 335 R CA -0.401 55.688 56.100 -0.019 0.000 1.140 335 R CB 1.315 31.609 30.300 -0.011 0.000 1.073 335 R HN 0.650 nan 8.270 nan 0.000 0.527 336 M N -0.195 119.409 119.600 0.007 0.000 2.520 336 M HA 0.219 4.702 4.480 0.006 0.000 0.280 336 M C -1.203 175.183 176.300 0.144 0.000 1.232 336 M CA -0.466 54.870 55.300 0.061 0.000 0.892 336 M CB 2.774 35.452 32.600 0.130 0.000 1.728 336 M HN 0.728 nan 8.290 nan 0.000 0.475 337 S N 1.391 117.222 115.700 0.218 0.000 2.590 337 S HA 0.611 5.084 4.470 0.006 0.000 0.286 337 S C -1.925 172.872 174.600 0.328 0.000 1.147 337 S CA -0.713 57.620 58.200 0.221 0.000 0.963 337 S CB 1.015 64.302 63.200 0.144 0.000 1.124 337 S HN 0.570 nan 8.310 nan 0.000 0.458 338 F N 5.059 125.076 119.950 0.111 0.000 2.361 338 F HA 0.664 5.194 4.527 0.006 0.000 0.364 338 F C -0.333 175.499 175.800 0.052 0.000 1.117 338 F CA -1.092 56.959 58.000 0.085 0.000 1.071 338 F CB 1.547 40.583 39.000 0.061 0.000 1.188 338 F HN 0.737 nan 8.300 nan 0.000 0.464 339 V N 2.236 122.019 119.914 -0.219 0.000 2.462 339 V HA 0.467 4.591 4.120 0.006 0.000 0.288 339 V C -0.556 175.339 176.094 -0.331 0.000 1.020 339 V CA -1.131 61.021 62.300 -0.248 0.000 0.857 339 V CB 1.039 32.817 31.823 -0.075 0.000 1.013 339 V HN 0.762 nan 8.190 nan 0.000 0.431 340 E N 3.378 123.324 120.200 -0.423 0.000 2.240 340 E HA -0.224 4.129 4.350 0.006 0.000 0.194 340 E C 0.788 177.214 176.600 -0.289 0.000 1.385 340 E CA 0.553 56.770 56.400 -0.307 0.000 0.686 340 E CB -1.581 28.025 29.700 -0.156 0.000 1.125 340 E HN 1.389 nan 8.360 nan 0.000 0.359 341 S N -3.129 112.285 115.700 -0.476 0.000 2.765 341 S HA -0.185 4.289 4.470 0.006 0.000 0.266 341 S C 0.211 174.872 174.600 0.101 0.000 1.302 341 S CA 0.873 58.996 58.200 -0.128 0.000 1.274 341 S CB -0.606 62.573 63.200 -0.034 0.000 1.559 341 S HN 0.360 nan 8.310 nan 0.000 0.658 342 V N 1.756 121.680 119.914 0.017 0.000 2.318 342 V HA 0.710 4.833 4.120 0.006 0.000 0.271 342 V C 0.394 176.772 176.094 0.472 0.000 1.030 342 V CA 0.106 62.530 62.300 0.208 0.000 0.844 342 V CB 0.961 32.846 31.823 0.104 0.000 1.015 342 V HN 0.538 nan 8.190 nan 0.000 0.460 343 A N 5.668 128.800 122.820 0.519 0.000 2.621 343 A HA 0.656 4.979 4.320 0.006 0.000 0.329 343 A C -0.243 177.722 177.584 0.634 0.000 1.458 343 A CA -0.317 52.036 52.037 0.528 0.000 1.052 343 A CB 0.205 19.288 19.000 0.138 0.000 1.142 343 A HN 0.595 nan 8.150 nan 0.000 0.523 344 V N 3.294 123.500 119.914 0.486 0.000 2.439 344 V HA 0.333 4.456 4.120 0.006 0.000 0.282 344 V C -0.312 175.805 176.094 0.038 0.000 1.039 344 V CA -0.433 62.031 62.300 0.273 0.000 0.913 344 V CB 1.397 33.311 31.823 0.151 0.000 0.983 344 V HN 0.722 nan 8.190 nan 0.000 0.460 345 L N 5.105 126.140 121.223 -0.314 0.000 2.353 345 L HA 0.583 4.926 4.340 0.006 0.000 0.270 345 L C -0.357 176.306 176.870 -0.345 0.000 1.003 345 L CA -0.479 53.955 54.840 -0.677 0.000 0.862 345 L CB 1.286 42.428 42.059 -1.528 0.000 1.221 345 L HN 0.750 nan 8.230 nan 0.000 0.430 346 E N 5.040 125.064 120.200 -0.292 0.000 2.046 346 E HA 0.389 4.742 4.350 0.006 0.000 0.279 346 E C -1.061 175.222 176.600 -0.528 0.000 0.989 346 E CA -0.001 56.181 56.400 -0.364 0.000 0.798 346 E CB 0.624 30.102 29.700 -0.369 0.000 1.086 346 E HN 0.628 nan 8.360 nan 0.000 0.399 347 M N 4.720 124.081 119.600 -0.398 0.000 2.080 347 M HA 0.305 4.789 4.480 0.006 0.000 0.350 347 M C -1.092 175.018 176.300 -0.317 0.000 1.173 347 M CA -0.594 54.525 55.300 -0.302 0.000 1.052 347 M CB 0.667 33.208 32.600 -0.098 0.000 1.577 347 M HN 0.472 nan 8.290 nan 0.000 0.455 348 Y N 1.204 121.475 120.300 -0.047 0.000 2.488 348 Y HA 0.327 4.880 4.550 0.006 0.000 0.325 348 Y C 1.065 176.937 175.900 -0.047 0.000 1.204 348 Y CA -1.011 57.074 58.100 -0.026 0.000 1.229 348 Y CB 0.741 39.164 38.460 -0.063 0.000 1.274 348 Y HN 0.683 nan 8.280 nan 0.000 0.493 349 N N 0.579 119.379 118.700 0.166 0.000 2.727 349 N HA -0.212 4.531 4.740 0.006 0.000 0.249 349 N C -0.782 174.754 175.510 0.044 0.000 1.048 349 N CA 0.476 53.570 53.050 0.074 0.000 0.714 349 N CB -0.840 37.666 38.487 0.032 0.000 0.959 349 N HN 0.600 nan 8.380 nan 0.000 0.544 350 L N -0.219 121.036 121.223 0.053 0.000 2.473 350 L HA 0.032 4.375 4.340 0.006 0.000 0.280 350 L C 1.295 178.193 176.870 0.046 0.000 1.266 350 L CA 0.733 55.600 54.840 0.045 0.000 0.824 350 L CB 0.294 42.374 42.059 0.034 0.000 1.091 350 L HN 0.487 nan 8.230 nan 0.000 0.534 351 S N -1.886 113.849 115.700 0.059 0.000 2.669 351 S HA 0.172 4.646 4.470 0.006 0.000 0.266 351 S C 0.363 175.005 174.600 0.069 0.000 1.149 351 S CA -0.371 57.862 58.200 0.056 0.000 0.842 351 S CB 0.896 64.126 63.200 0.050 0.000 1.160 351 S HN 0.369 nan 8.310 nan 0.000 0.487 352 V N -0.102 119.849 119.914 0.062 0.000 2.688 352 V HA -0.138 3.985 4.120 0.006 0.000 0.256 352 V C 2.264 178.403 176.094 0.075 0.000 1.084 352 V CA 2.170 64.509 62.300 0.064 0.000 1.103 352 V CB -1.791 30.067 31.823 0.059 0.000 0.688 352 V HN 1.005 nan 8.190 nan 0.000 0.480 353 E N 1.003 121.252 120.200 0.082 0.000 2.268 353 E HA -0.189 4.164 4.350 0.006 0.000 0.195 353 E C 0.708 177.386 176.600 0.130 0.000 0.995 353 E CA 1.318 57.774 56.400 0.094 0.000 0.836 353 E CB -0.371 29.385 29.700 0.094 0.000 0.763 353 E HN 0.658 nan 8.360 nan 0.000 0.491 354 D N 1.246 121.742 120.400 0.160 0.000 2.587 354 D HA 0.174 4.817 4.640 0.006 0.000 0.233 354 D C -0.214 176.245 176.300 0.265 0.000 1.213 354 D CA -0.018 54.132 54.000 0.250 0.000 0.827 354 D CB 0.763 41.724 40.800 0.268 0.000 1.006 354 D HN 0.017 nan 8.370 nan 0.000 0.490 355 S N -0.478 115.326 115.700 0.174 0.000 2.590 355 S HA 0.713 5.187 4.470 0.006 0.000 0.282 355 S C 1.001 175.678 174.600 0.129 0.000 1.136 355 S CA -0.014 58.282 58.200 0.160 0.000 1.030 355 S CB 1.277 64.533 63.200 0.093 0.000 1.195 355 S HN 0.449 nan 8.310 nan 0.000 0.506 356 G N 0.757 109.610 108.800 0.088 0.000 2.593 356 G HA2 -0.142 3.821 3.960 0.006 0.000 0.237 356 G HA3 -0.142 3.821 3.960 0.006 0.000 0.237 356 G C -1.404 173.530 174.900 0.057 0.000 1.312 356 G CA -0.128 44.991 45.100 0.032 0.000 0.896 356 G HN 0.626 nan 8.290 nan 0.000 0.574 357 D N -0.500 119.875 120.400 -0.040 0.000 2.340 357 D HA 0.705 5.348 4.640 0.006 0.000 0.251 357 D C -0.473 175.738 176.300 -0.148 0.000 1.080 357 D CA 0.355 54.347 54.000 -0.013 0.000 0.971 357 D CB 0.849 41.629 40.800 -0.034 0.000 1.137 357 D HN 0.419 nan 8.370 nan 0.000 0.475 358 Y N -0.577 119.686 120.300 -0.062 0.000 2.401 358 Y HA 0.345 4.898 4.550 0.006 0.000 0.330 358 Y C -0.379 175.508 175.900 -0.021 0.000 1.071 358 Y CA -0.640 57.422 58.100 -0.063 0.000 1.049 358 Y CB 2.256 40.602 38.460 -0.190 0.000 1.239 358 Y HN 0.073 nan 8.280 nan 0.000 0.437 359 T N 2.056 116.709 114.554 0.164 0.000 2.841 359 T HA 0.313 4.666 4.350 0.006 0.000 0.283 359 T C -1.134 173.616 174.700 0.083 0.000 1.000 359 T CA -0.516 61.654 62.100 0.116 0.000 0.977 359 T CB 1.259 70.199 68.868 0.119 0.000 0.979 359 T HN 0.706 nan 8.240 nan 0.000 0.446 360 C N 3.570 122.832 119.300 -0.063 0.000 2.255 360 C HA 0.617 5.080 4.460 0.006 0.000 0.326 360 C C 0.092 174.957 174.990 -0.209 0.000 1.258 360 C CA -0.434 58.351 59.018 -0.387 0.000 1.676 360 C CB -0.812 26.610 27.740 -0.530 0.000 2.314 360 C HN 0.976 nan 8.230 nan 0.000 0.509 361 E N 3.925 123.936 120.200 -0.315 0.000 2.183 361 E HA 0.620 4.974 4.350 0.006 0.000 0.250 361 E C -0.505 176.000 176.600 -0.159 0.000 0.901 361 E CA -0.024 56.314 56.400 -0.103 0.000 0.741 361 E CB 1.058 30.808 29.700 0.082 0.000 1.182 361 E HN 0.850 nan 8.360 nan 0.000 0.425 362 A N 4.865 127.616 122.820 -0.115 0.000 2.292 362 A HA 0.640 4.964 4.320 0.006 0.000 0.319 362 A C -0.815 176.779 177.584 0.017 0.000 1.206 362 A CA -0.684 51.262 52.037 -0.152 0.000 0.835 362 A CB 0.386 19.179 19.000 -0.345 0.000 1.164 362 A HN 0.753 nan 8.150 nan 0.000 0.505 363 H N 0.912 119.903 119.070 -0.132 0.000 2.834 363 H HA 0.791 5.350 4.556 0.006 0.000 0.369 363 H C -0.984 174.310 175.328 -0.057 0.000 1.174 363 H CA -0.858 55.147 56.048 -0.073 0.000 1.165 363 H CB 1.552 31.290 29.762 -0.039 0.000 1.820 363 H HN 0.734 nan 8.280 nan 0.000 0.558 364 N N -0.486 118.184 118.700 -0.050 0.000 3.418 364 N HA 0.265 5.008 4.740 0.006 0.000 0.316 364 N C 0.963 176.456 175.510 -0.028 0.000 1.601 364 N CA 0.047 53.042 53.050 -0.092 0.000 0.805 364 N CB 0.521 38.970 38.487 -0.064 0.000 1.873 364 N HN 0.616 nan 8.380 nan 0.000 0.615 365 A N 0.125 122.929 122.820 -0.027 0.000 1.935 365 A HA 0.032 4.355 4.320 0.006 0.000 0.224 365 A C 1.334 178.923 177.584 0.009 0.000 1.324 365 A CA 3.590 55.623 52.037 -0.007 0.000 0.686 365 A CB -1.313 17.683 19.000 -0.007 0.000 0.837 365 A HN 1.587 nan 8.150 nan 0.000 0.481 366 A N -2.320 120.506 122.820 0.009 0.000 3.165 366 A HA 0.573 4.896 4.320 0.006 0.000 0.212 366 A C 0.293 177.886 177.584 0.015 0.000 0.935 366 A CA 0.683 52.728 52.037 0.014 0.000 1.100 366 A CB -0.239 18.765 19.000 0.006 0.000 1.260 366 A HN 1.834 nan 8.150 nan 0.000 0.532 367 G N -0.479 108.336 108.800 0.024 0.000 2.601 367 G HA2 0.678 4.642 3.960 0.006 0.000 0.291 367 G HA3 0.678 4.642 3.960 0.006 0.000 0.291 367 G C -0.783 174.146 174.900 0.047 0.000 1.456 367 G CA 0.099 45.214 45.100 0.025 0.000 0.804 367 G HN 1.506 nan 8.290 nan 0.000 0.499 368 S N -1.375 114.353 115.700 0.046 0.000 2.486 368 S HA 0.637 5.111 4.470 0.006 0.000 0.184 368 S C -0.349 174.295 174.600 0.074 0.000 0.774 368 S CA 0.133 58.373 58.200 0.067 0.000 0.995 368 S CB 0.248 63.503 63.200 0.092 0.000 1.427 368 S HN 2.181 nan 8.310 nan 0.000 0.398 369 A N 2.226 125.108 122.820 0.103 0.000 2.281 369 A HA 0.996 5.319 4.320 0.006 0.000 0.329 369 A C 0.347 178.171 177.584 0.399 0.000 1.122 369 A CA -0.424 51.743 52.037 0.217 0.000 0.850 369 A CB 1.239 20.404 19.000 0.276 0.000 1.207 369 A HN 1.901 nan 8.150 nan 0.000 0.495 370 S N -0.503 115.388 115.700 0.319 0.000 2.569 370 S HA 0.713 5.186 4.470 0.006 0.000 0.280 370 S C -0.614 173.770 174.600 -0.360 0.000 1.111 370 S CA -0.412 57.879 58.200 0.153 0.000 0.887 370 S CB 1.586 64.825 63.200 0.065 0.000 1.095 370 S HN 1.242 nan 8.310 nan 0.000 0.476 371 S N 1.283 116.607 115.700 -0.627 0.000 2.498 371 S HA 0.704 5.178 4.470 0.006 0.000 0.317 371 S C -0.748 173.705 174.600 -0.245 0.000 1.090 371 S CA -0.482 57.327 58.200 -0.651 0.000 1.089 371 S CB 0.609 63.216 63.200 -0.989 0.000 0.997 371 S HN 0.752 nan 8.310 nan 0.000 0.470 372 S N 3.063 118.673 115.700 -0.151 0.000 2.549 372 S HA 0.728 5.201 4.470 0.006 0.000 0.297 372 S C -0.163 174.425 174.600 -0.019 0.000 1.115 372 S CA -0.642 57.529 58.200 -0.049 0.000 1.059 372 S CB 1.823 65.004 63.200 -0.033 0.000 1.046 372 S HN 0.765 nan 8.310 nan 0.000 0.506 373 T N 0.384 114.947 114.554 0.015 0.000 2.888 373 T HA 0.644 4.997 4.350 0.006 0.000 0.288 373 T C -1.217 173.523 174.700 0.066 0.000 1.063 373 T CA -0.539 61.583 62.100 0.037 0.000 1.010 373 T CB 1.639 70.518 68.868 0.018 0.000 1.214 373 T HN 0.441 nan 8.240 nan 0.000 0.533 374 S N 2.123 117.878 115.700 0.093 0.000 2.733 374 S HA 0.596 5.069 4.470 0.006 0.000 0.307 374 S C -0.828 173.855 174.600 0.138 0.000 1.127 374 S CA -0.674 57.590 58.200 0.108 0.000 1.097 374 S CB 0.273 63.515 63.200 0.069 0.000 1.003 374 S HN 0.605 nan 8.310 nan 0.000 0.477 375 L N 4.202 125.534 121.223 0.182 0.000 2.454 375 L HA 0.689 5.033 4.340 0.006 0.000 0.256 375 L C -0.263 176.685 176.870 0.129 0.000 1.136 375 L CA 0.310 55.247 54.840 0.162 0.000 0.804 375 L CB 0.754 42.893 42.059 0.134 0.000 1.181 375 L HN 0.712 nan 8.230 nan 0.000 0.469 376 K N 1.545 122.002 120.400 0.095 0.000 2.633 376 K HA 0.319 4.642 4.320 0.006 0.000 0.320 376 K C -1.966 174.658 176.600 0.040 0.000 1.312 376 K CA -0.300 56.023 56.287 0.060 0.000 1.081 376 K CB 1.002 33.523 32.500 0.036 0.000 1.406 376 K HN 0.348 nan 8.250 nan 0.000 0.519 377 V N 4.212 124.157 119.914 0.050 0.000 2.364 377 V HA 0.320 4.444 4.120 0.006 0.000 0.272 377 V C 0.044 176.152 176.094 0.025 0.000 1.036 377 V CA -0.352 61.969 62.300 0.034 0.000 0.880 377 V CB 1.098 32.951 31.823 0.050 0.000 0.991 377 V HN 0.509 nan 8.190 nan 0.000 0.460 378 K N 3.312 123.716 120.400 0.006 0.000 2.211 378 K HA 0.615 4.938 4.320 0.006 0.000 0.237 378 K C -0.475 176.133 176.600 0.013 0.000 1.002 378 K CA -0.821 55.464 56.287 -0.003 0.000 0.885 378 K CB 1.852 34.330 32.500 -0.037 0.000 1.136 378 K HN 0.615 nan 8.250 nan 0.000 0.448 379 E N 2.660 122.876 120.200 0.027 0.000 2.156 379 E HA 0.219 4.572 4.350 0.006 0.000 0.279 379 E C -2.350 174.295 176.600 0.075 0.000 0.965 379 E CA -2.166 54.270 56.400 0.061 0.000 0.789 379 E CB 1.340 31.102 29.700 0.103 0.000 1.098 379 E HN 0.287 nan 8.360 nan 0.000 0.397 380 P HA 0.088 nan 4.420 nan 0.000 0.269 380 P C -2.594 174.788 177.300 0.137 0.000 1.215 380 P CA -1.456 61.690 63.100 0.075 0.000 0.780 380 P CB -0.130 31.592 31.700 0.036 0.000 0.898 381 P HA 0.096 nan 4.420 nan 0.000 0.269 381 P C -0.642 176.570 177.300 -0.147 0.000 1.209 381 P CA 0.415 63.548 63.100 0.055 0.000 0.776 381 P CB 0.362 32.026 31.700 -0.060 0.000 0.876 382 V N 4.061 123.816 119.914 -0.264 0.000 2.614 382 V HA 0.179 4.302 4.120 0.006 0.000 0.281 382 V C -0.709 175.256 176.094 -0.216 0.000 1.031 382 V CA -0.385 61.800 62.300 -0.192 0.000 0.899 382 V CB 0.623 32.413 31.823 -0.054 0.000 1.037 382 V HN 0.323 nan 8.190 nan 0.000 0.456 383 F N 5.130 125.039 119.950 -0.069 0.000 2.506 383 F HA 0.257 4.788 4.527 0.006 0.000 0.353 383 F C 1.748 177.524 175.800 -0.039 0.000 1.194 383 F CA 0.113 58.070 58.000 -0.071 0.000 1.048 383 F CB 0.069 39.021 39.000 -0.081 0.000 1.160 383 F HN 0.470 nan 8.300 nan 0.000 0.598 384 R N 1.814 122.385 120.500 0.118 0.000 2.221 384 R HA -0.129 4.214 4.340 0.006 0.000 0.215 384 R C 0.664 177.014 176.300 0.084 0.000 1.092 384 R CA 1.289 57.432 56.100 0.071 0.000 0.858 384 R CB -0.287 30.036 30.300 0.038 0.000 0.791 384 R HN 0.298 nan 8.270 nan 0.000 0.442 385 K N 1.373 121.822 120.400 0.082 0.000 2.185 385 K HA 0.109 4.433 4.320 0.006 0.000 0.271 385 K C 0.070 176.709 176.600 0.064 0.000 1.013 385 K CA 0.058 56.389 56.287 0.073 0.000 0.943 385 K CB 0.697 33.238 32.500 0.068 0.000 0.998 385 K HN 0.033 nan 8.250 nan 0.000 0.468 386 K N 4.451 124.882 120.400 0.051 0.000 2.257 386 K HA 0.208 4.532 4.320 0.006 0.000 0.270 386 K C -2.093 174.530 176.600 0.038 0.000 1.098 386 K CA -1.765 54.526 56.287 0.006 0.000 0.943 386 K CB 0.405 32.893 32.500 -0.020 0.000 1.316 386 K HN 0.340 nan 8.250 nan 0.000 0.447 387 P HA -0.117 nan 4.420 nan 0.000 0.253 387 P C -0.590 176.763 177.300 0.089 0.000 1.170 387 P CA 0.434 63.572 63.100 0.064 0.000 0.806 387 P CB -0.000 31.710 31.700 0.018 0.000 0.775 388 H N 4.162 123.222 119.070 -0.017 0.000 3.173 388 H HA -0.026 4.533 4.556 0.006 0.000 0.311 388 H C -1.442 173.876 175.328 -0.016 0.000 0.972 388 H CA -0.851 55.189 56.048 -0.013 0.000 1.384 388 H CB -0.214 29.543 29.762 -0.008 0.000 1.349 388 H HN 0.316 nan 8.280 nan 0.000 0.582 389 P HA -0.085 nan 4.420 nan 0.000 0.264 389 P C -0.648 176.672 177.300 0.032 0.000 1.179 389 P CA 0.189 63.301 63.100 0.020 0.000 0.763 389 P CB 0.513 32.214 31.700 0.001 0.000 0.806 390 V N 3.784 123.704 119.914 0.009 0.000 2.350 390 V HA 0.189 4.313 4.120 0.006 0.000 0.276 390 V C 0.511 176.608 176.094 0.005 0.000 1.028 390 V CA -0.377 61.923 62.300 0.000 0.000 0.860 390 V CB 0.868 32.671 31.823 -0.034 0.000 0.990 390 V HN 0.559 nan 8.190 nan 0.000 0.453 391 E N 2.800 123.007 120.200 0.011 0.000 2.092 391 E HA 0.636 4.989 4.350 0.006 0.000 0.271 391 E C -0.493 176.111 176.600 0.007 0.000 0.919 391 E CA -0.499 55.908 56.400 0.012 0.000 0.760 391 E CB 2.028 31.737 29.700 0.015 0.000 1.106 391 E HN 0.470 nan 8.360 nan 0.000 0.408 392 T N 2.520 117.077 114.554 0.006 0.000 2.858 392 T HA 0.553 4.906 4.350 0.006 0.000 0.285 392 T C -0.901 173.802 174.700 0.004 0.000 1.052 392 T CA -0.557 61.545 62.100 0.003 0.000 1.009 392 T CB 0.944 69.811 68.868 -0.001 0.000 1.241 392 T HN 0.346 nan 8.240 nan 0.000 0.542 393 L N 1.327 122.550 121.223 0.001 0.000 2.335 393 L HA 0.598 4.941 4.340 0.006 0.000 0.268 393 L C 0.547 177.417 176.870 0.001 0.000 1.016 393 L CA -0.708 54.132 54.840 -0.001 0.000 0.805 393 L CB 0.737 42.793 42.059 -0.005 0.000 1.311 393 L HN 0.546 nan 8.230 nan 0.000 0.456 394 K N 0.135 120.535 120.400 0.000 0.000 2.180 394 K HA 0.351 4.675 4.320 0.006 0.000 0.251 394 K C 0.910 177.508 176.600 -0.004 0.000 1.014 394 K CA 0.607 56.894 56.287 0.001 0.000 0.913 394 K CB 0.059 32.559 32.500 0.000 0.000 1.008 394 K HN 0.806 nan 8.250 nan 0.000 0.490 395 G N -0.039 108.757 108.800 -0.005 0.000 2.257 395 G HA2 -0.343 3.621 3.960 0.006 0.000 0.267 395 G HA3 -0.343 3.621 3.960 0.006 0.000 0.267 395 G C 0.204 175.098 174.900 -0.011 0.000 0.984 395 G CA 0.488 45.582 45.100 -0.010 0.000 0.626 395 G HN 0.834 nan 8.290 nan 0.000 0.540 396 A N 0.085 122.902 122.820 -0.006 0.000 2.316 396 A HA 0.605 4.929 4.320 0.006 0.000 0.284 396 A C -0.160 177.423 177.584 -0.001 0.000 1.115 396 A CA 0.015 52.050 52.037 -0.005 0.000 0.812 396 A CB 0.500 19.499 19.000 -0.002 0.000 1.064 396 A HN 0.228 nan 8.150 nan 0.000 0.489 397 D N 0.647 121.049 120.400 0.004 0.000 2.210 397 D HA 0.398 5.042 4.640 0.006 0.000 0.249 397 D C -0.567 175.755 176.300 0.036 0.000 1.078 397 D CA 0.052 54.063 54.000 0.019 0.000 0.875 397 D CB 1.748 42.560 40.800 0.020 0.000 1.175 397 D HN 0.281 nan 8.370 nan 0.000 0.440 398 V N 2.879 122.811 119.914 0.030 0.000 2.409 398 V HA 0.284 4.407 4.120 0.006 0.000 0.291 398 V C -1.292 174.804 176.094 0.003 0.000 1.020 398 V CA -0.731 61.573 62.300 0.006 0.000 0.848 398 V CB 1.356 33.147 31.823 -0.054 0.000 0.990 398 V HN 0.595 nan 8.190 nan 0.000 0.430 399 H N 6.516 125.534 119.070 -0.087 0.000 2.705 399 H HA 0.605 5.165 4.556 0.006 0.000 0.291 399 H C -0.888 174.294 175.328 -0.244 0.000 1.085 399 H CA -0.340 55.577 56.048 -0.219 0.000 1.357 399 H CB 1.318 31.001 29.762 -0.132 0.000 1.419 399 H HN 0.677 nan 8.280 nan 0.000 0.462 400 L N 5.643 126.447 121.223 -0.699 0.000 2.296 400 L HA 0.396 4.740 4.340 0.006 0.000 0.286 400 L C -0.738 175.738 176.870 -0.656 0.000 1.023 400 L CA -0.508 53.986 54.840 -0.577 0.000 0.812 400 L CB 1.009 42.758 42.059 -0.517 0.000 1.223 400 L HN 0.928 nan 8.230 nan 0.000 0.421 401 E N 3.881 123.854 120.200 -0.379 0.000 2.367 401 E HA 0.642 4.995 4.350 0.006 0.000 0.273 401 E C -1.650 174.970 176.600 0.034 0.000 0.903 401 E CA -0.772 55.519 56.400 -0.181 0.000 0.764 401 E CB 1.652 31.220 29.700 -0.220 0.000 1.252 401 E HN 0.510 nan 8.360 nan 0.000 0.446 402 c N 1.659 120.343 118.600 0.139 0.000 2.493 402 c HA 0.449 5.022 4.570 0.006 0.000 0.326 402 c C -0.662 173.524 174.090 0.160 0.000 1.200 402 c CA -0.566 55.832 56.329 0.115 0.000 1.739 402 c CB 1.137 43.666 42.510 0.032 0.000 2.300 402 c HN 0.767 nan 8.230 nan 0.000 0.500 403 E N 1.782 122.076 120.200 0.157 0.000 2.200 403 E HA 0.486 4.839 4.350 0.006 0.000 0.283 403 E C -1.049 175.646 176.600 0.159 0.000 1.015 403 E CA -0.465 56.017 56.400 0.137 0.000 0.819 403 E CB 1.452 31.206 29.700 0.089 0.000 1.081 403 E HN 0.267 nan 8.360 nan 0.000 0.397 404 L N 2.646 123.930 121.223 0.101 0.000 2.362 404 L HA 0.362 4.705 4.340 0.006 0.000 0.271 404 L C -1.088 175.839 176.870 0.094 0.000 1.002 404 L CA -0.417 54.409 54.840 -0.023 0.000 0.818 404 L CB 1.821 43.767 42.059 -0.190 0.000 1.298 404 L HN 0.577 nan 8.230 nan 0.000 0.420 405 Q N 2.487 122.295 119.800 0.013 0.000 2.320 405 Q HA 0.630 4.973 4.340 0.006 0.000 0.272 405 Q C -0.941 175.221 176.000 0.269 0.000 1.023 405 Q CA 0.042 55.944 55.803 0.166 0.000 0.855 405 Q CB 2.280 30.988 28.738 -0.049 0.000 1.367 405 Q HN 0.970 nan 8.270 nan 0.000 0.406 406 G N 0.908 110.071 108.800 0.605 0.000 2.534 406 G HA2 0.043 4.006 3.960 0.006 0.000 0.142 406 G HA3 0.043 4.006 3.960 0.006 0.000 0.142 406 G C -1.409 173.793 174.900 0.505 0.000 1.178 406 G CA -0.347 45.064 45.100 0.519 0.000 1.037 406 G HN 0.405 nan 8.290 nan 0.000 0.474 407 T N 4.040 118.713 114.554 0.198 0.000 2.893 407 T HA 0.616 4.970 4.350 0.006 0.000 0.324 407 T C -2.448 171.817 174.700 -0.726 0.000 1.082 407 T CA -0.690 61.327 62.100 -0.138 0.000 0.983 407 T CB 1.921 70.727 68.868 -0.103 0.000 1.005 407 T HN 0.423 nan 8.240 nan 0.000 0.475 408 P HA 0.241 nan 4.420 nan 0.000 0.271 408 P C -2.393 174.620 177.300 -0.478 0.000 1.233 408 P CA -1.220 61.404 63.100 -0.792 0.000 0.789 408 P CB -0.293 31.141 31.700 -0.443 0.000 0.951 409 P HA 0.299 nan 4.420 nan 0.000 0.274 409 P C -0.885 176.156 177.300 -0.433 0.000 1.237 409 P CA 0.101 63.020 63.100 -0.301 0.000 0.793 409 P CB 0.441 32.057 31.700 -0.139 0.000 0.977 410 F N -0.641 119.258 119.950 -0.086 0.000 2.523 410 F HA 0.306 4.836 4.527 0.006 0.000 0.329 410 F C 1.075 176.854 175.800 -0.035 0.000 1.061 410 F CA -0.549 57.410 58.000 -0.069 0.000 0.967 410 F CB 1.412 40.361 39.000 -0.086 0.000 1.218 410 F HN 0.089 nan 8.300 nan 0.000 0.480 411 Q N 2.211 122.125 119.800 0.188 0.000 2.563 411 Q HA 0.332 4.675 4.340 0.006 0.000 0.232 411 Q C -1.088 174.974 176.000 0.104 0.000 1.106 411 Q CA -0.341 55.529 55.803 0.111 0.000 0.913 411 Q CB 1.325 30.106 28.738 0.072 0.000 1.175 411 Q HN 0.366 nan 8.270 nan 0.000 0.540 412 V N 2.224 122.201 119.914 0.105 0.000 2.465 412 V HA 0.479 4.603 4.120 0.006 0.000 0.279 412 V C 0.249 176.376 176.094 0.054 0.000 1.045 412 V CA -0.350 61.993 62.300 0.072 0.000 0.938 412 V CB 1.372 33.266 31.823 0.118 0.000 0.986 412 V HN 0.693 nan 8.190 nan 0.000 0.467 413 S N 3.091 118.768 115.700 -0.039 0.000 2.547 413 S HA 0.734 5.207 4.470 0.006 0.000 0.281 413 S C -1.614 172.825 174.600 -0.267 0.000 1.118 413 S CA -0.864 57.287 58.200 -0.082 0.000 0.947 413 S CB 1.243 64.440 63.200 -0.005 0.000 1.053 413 S HN 0.536 nan 8.310 nan 0.000 0.482 414 W N 2.058 123.185 121.300 -0.289 0.000 2.587 414 W HA 0.559 5.222 4.660 0.006 0.000 0.324 414 W C 0.128 176.365 176.519 -0.470 0.000 1.040 414 W CA -0.272 56.927 57.345 -0.242 0.000 1.222 414 W CB 1.266 30.639 29.460 -0.144 0.000 1.381 414 W HN 0.648 nan 8.180 nan 0.000 0.483 415 H N 2.155 121.296 119.070 0.120 0.000 2.637 415 H HA 0.399 4.959 4.556 0.006 0.000 0.363 415 H C -1.042 174.247 175.328 -0.065 0.000 1.131 415 H CA -1.135 54.918 56.048 0.008 0.000 1.183 415 H CB 2.794 32.543 29.762 -0.021 0.000 1.637 415 H HN 0.291 nan 8.280 nan 0.000 0.531 416 K N 2.502 122.869 120.400 -0.054 0.000 2.545 416 K HA 0.125 4.448 4.320 0.006 0.000 0.252 416 K C -1.004 175.515 176.600 -0.136 0.000 0.948 416 K CA -0.454 55.686 56.287 -0.245 0.000 0.827 416 K CB 0.683 32.819 32.500 -0.606 0.000 1.128 416 K HN 0.610 nan 8.250 nan 0.000 0.429 417 D N 4.548 124.883 120.400 -0.109 0.000 2.716 417 D HA -0.175 4.468 4.640 0.006 0.000 0.239 417 D C -0.457 175.822 176.300 -0.033 0.000 1.125 417 D CA 1.322 55.282 54.000 -0.065 0.000 0.681 417 D CB -0.660 40.102 40.800 -0.064 0.000 1.070 417 D HN 0.962 nan 8.370 nan 0.000 0.432 418 K N -2.571 117.814 120.400 -0.025 0.000 3.547 418 K HA -0.265 4.058 4.320 0.006 0.000 0.309 418 K C 0.398 177.016 176.600 0.030 0.000 1.324 418 K CA 1.214 57.488 56.287 -0.023 0.000 0.988 418 K CB -0.725 31.755 32.500 -0.034 0.000 1.261 418 K HN 0.364 nan 8.250 nan 0.000 0.444 419 R N 1.877 122.407 120.500 0.050 0.000 2.265 419 R HA 0.181 4.524 4.340 0.006 0.000 0.319 419 R C -0.033 176.345 176.300 0.130 0.000 1.006 419 R CA -0.386 55.759 56.100 0.076 0.000 0.880 419 R CB 1.193 31.518 30.300 0.043 0.000 1.077 419 R HN 0.155 nan 8.270 nan 0.000 0.454 420 E N 4.332 124.633 120.200 0.169 0.000 2.290 420 E HA 0.075 4.428 4.350 0.006 0.000 0.277 420 E C -0.752 175.839 176.600 -0.015 0.000 1.035 420 E CA -0.314 56.130 56.400 0.074 0.000 0.873 420 E CB 0.621 30.377 29.700 0.094 0.000 1.029 420 E HN 0.377 nan 8.360 nan 0.000 0.419 421 L N 5.318 126.472 121.223 -0.114 0.000 2.276 421 L HA 0.439 4.783 4.340 0.006 0.000 0.286 421 L C -0.058 176.804 176.870 -0.012 0.000 1.061 421 L CA -0.649 54.113 54.840 -0.129 0.000 0.807 421 L CB 0.916 42.656 42.059 -0.531 0.000 1.177 421 L HN 0.443 nan 8.230 nan 0.000 0.429 422 R N 1.252 121.816 120.500 0.107 0.000 2.664 422 R HA 0.331 4.674 4.340 0.006 0.000 0.286 422 R C -0.088 176.311 176.300 0.165 0.000 0.967 422 R CA -0.644 55.521 56.100 0.110 0.000 0.933 422 R CB 1.376 31.729 30.300 0.088 0.000 1.146 422 R HN 0.403 nan 8.270 nan 0.000 0.468 423 S N 1.657 117.430 115.700 0.122 0.000 3.570 423 S HA 0.084 4.558 4.470 0.006 0.000 0.259 423 S C 0.527 175.182 174.600 0.091 0.000 1.150 423 S CA 0.163 58.434 58.200 0.118 0.000 1.139 423 S CB -0.661 62.590 63.200 0.084 0.000 1.624 423 S HN 0.740 nan 8.310 nan 0.000 0.525 424 G N 1.908 110.767 108.800 0.098 0.000 3.227 424 G HA2 0.266 4.230 3.960 0.006 0.000 0.171 424 G HA3 0.266 4.230 3.960 0.006 0.000 0.171 424 G C 0.861 175.757 174.900 -0.006 0.000 1.463 424 G CA -0.395 44.729 45.100 0.040 0.000 1.016 424 G HN 0.416 nan 8.290 nan 0.000 0.594 425 K N -0.545 119.829 120.400 -0.044 0.000 1.984 425 K HA -0.028 4.295 4.320 0.006 0.000 0.209 425 K C 2.498 179.024 176.600 -0.123 0.000 1.046 425 K CA 1.343 57.587 56.287 -0.072 0.000 0.934 425 K CB -0.173 32.282 32.500 -0.074 0.000 0.717 425 K HN 0.143 nan 8.250 nan 0.000 0.438 426 K N 0.219 120.473 120.400 -0.242 0.000 2.025 426 K HA -0.067 4.256 4.320 0.006 0.000 0.207 426 K C 0.066 176.435 176.600 -0.384 0.000 1.049 426 K CA 1.410 57.435 56.287 -0.436 0.000 0.933 426 K CB -0.159 31.841 32.500 -0.833 0.000 0.714 426 K HN -0.008 nan 8.250 nan 0.000 0.438 427 Y N 0.539 120.848 120.300 0.015 0.000 2.361 427 Y HA 0.432 4.985 4.550 0.006 0.000 0.332 427 Y C -0.221 175.682 175.900 0.005 0.000 1.101 427 Y CA -1.087 57.014 58.100 0.002 0.000 1.137 427 Y CB 1.513 39.976 38.460 0.005 0.000 1.207 427 Y HN -0.260 nan 8.280 nan 0.000 0.463 428 K N 4.414 124.922 120.400 0.180 0.000 2.646 428 K HA 0.364 4.688 4.320 0.006 0.000 0.210 428 K C -1.330 175.331 176.600 0.102 0.000 1.020 428 K CA -0.371 56.002 56.287 0.142 0.000 1.040 428 K CB 1.189 33.789 32.500 0.167 0.000 1.253 428 K HN 0.554 nan 8.250 nan 0.000 0.532 429 I N 2.209 122.806 120.570 0.045 0.000 2.472 429 I HA 0.368 4.541 4.170 0.006 0.000 0.290 429 I C 0.179 176.337 176.117 0.069 0.000 1.016 429 I CA -0.139 61.151 61.300 -0.017 0.000 1.348 429 I CB 0.601 38.606 38.000 0.009 0.000 1.417 429 I HN 0.299 nan 8.210 nan 0.000 0.521 430 M N 4.228 123.878 119.600 0.084 0.000 2.378 430 M HA 0.477 4.960 4.480 0.006 0.000 0.289 430 M C -1.038 175.352 176.300 0.150 0.000 1.136 430 M CA -0.173 55.198 55.300 0.118 0.000 0.917 430 M CB 2.356 35.032 32.600 0.128 0.000 1.669 430 M HN 0.401 nan 8.290 nan 0.000 0.461 431 S N 2.247 118.027 115.700 0.134 0.000 2.789 431 S HA 0.561 5.034 4.470 0.006 0.000 0.286 431 S C -1.028 173.636 174.600 0.106 0.000 1.153 431 S CA -0.978 57.305 58.200 0.139 0.000 1.084 431 S CB 1.057 64.343 63.200 0.142 0.000 1.036 431 S HN 0.541 nan 8.310 nan 0.000 0.484 432 E N 1.599 121.861 120.200 0.103 0.000 2.355 432 E HA 0.411 4.765 4.350 0.006 0.000 0.261 432 E C 0.825 177.461 176.600 0.060 0.000 0.943 432 E CA -0.991 55.456 56.400 0.080 0.000 0.806 432 E CB 0.589 30.342 29.700 0.087 0.000 1.286 432 E HN 0.504 nan 8.360 nan 0.000 0.424 433 N N 0.087 118.800 118.700 0.021 0.000 1.870 433 N HA -0.268 4.476 4.740 0.006 0.000 0.142 433 N C 0.428 175.800 175.510 -0.230 0.000 0.637 433 N CA 2.109 55.103 53.050 -0.093 0.000 0.828 433 N CB -0.265 38.222 38.487 0.001 0.000 0.846 433 N HN 0.270 nan 8.380 nan 0.000 1.221 434 F N 0.103 120.118 119.950 0.108 0.000 2.850 434 F HA 0.409 4.940 4.527 0.006 0.000 0.329 434 F C -0.442 175.376 175.800 0.031 0.000 1.182 434 F CA -0.529 57.507 58.000 0.059 0.000 1.270 434 F CB 0.692 39.726 39.000 0.056 0.000 0.979 434 F HN 0.035 nan 8.300 nan 0.000 0.506 435 L N 1.044 122.368 121.223 0.169 0.000 2.438 435 L HA 0.803 5.147 4.340 0.006 0.000 0.270 435 L C -0.500 176.462 176.870 0.153 0.000 0.972 435 L CA -0.215 54.719 54.840 0.156 0.000 0.831 435 L CB 1.874 44.023 42.059 0.151 0.000 1.273 435 L HN 0.050 nan 8.230 nan 0.000 0.405 436 T N 1.240 115.906 114.554 0.187 0.000 2.893 436 T HA 0.964 5.317 4.350 0.006 0.000 0.293 436 T C -0.543 174.330 174.700 0.288 0.000 1.027 436 T CA 0.154 62.416 62.100 0.269 0.000 0.988 436 T CB 1.595 70.662 68.868 0.332 0.000 1.043 436 T HN 1.258 nan 8.240 nan 0.000 0.461 437 S N 2.483 118.314 115.700 0.219 0.000 2.615 437 S HA 0.734 5.208 4.470 0.006 0.000 0.268 437 S C -1.491 172.845 174.600 -0.440 0.000 1.146 437 S CA -1.070 57.057 58.200 -0.121 0.000 0.818 437 S CB 1.177 64.242 63.200 -0.225 0.000 1.111 437 S HN 1.307 nan 8.310 nan 0.000 0.465 438 I N 0.419 120.504 120.570 -0.808 0.000 2.802 438 I HA 0.589 4.762 4.170 0.006 0.000 0.298 438 I C -1.943 173.856 176.117 -0.529 0.000 1.176 438 I CA -0.719 60.153 61.300 -0.713 0.000 1.025 438 I CB 2.083 39.406 38.000 -1.128 0.000 1.243 438 I HN 0.946 nan 8.210 nan 0.000 0.424 439 H N 6.511 125.511 119.070 -0.115 0.000 2.551 439 H HA 0.478 5.037 4.556 0.006 0.000 0.321 439 H C -0.975 174.343 175.328 -0.016 0.000 1.028 439 H CA -0.356 55.678 56.048 -0.025 0.000 1.215 439 H CB 1.339 31.112 29.762 0.018 0.000 1.414 439 H HN 0.325 nan 8.280 nan 0.000 0.480 440 I N 4.754 125.356 120.570 0.053 0.000 2.297 440 I HA 0.114 4.287 4.170 0.006 0.000 0.291 440 I C -0.311 175.822 176.117 0.028 0.000 1.033 440 I CA 0.022 61.365 61.300 0.073 0.000 1.253 440 I CB 0.474 38.504 38.000 0.050 0.000 1.396 440 I HN 0.372 nan 8.210 nan 0.000 0.476 441 L N 6.574 127.790 121.223 -0.012 0.000 2.334 441 L HA 0.399 4.742 4.340 0.006 0.000 0.277 441 L C 0.323 177.170 176.870 -0.039 0.000 1.075 441 L CA -0.718 54.106 54.840 -0.027 0.000 0.804 441 L CB 0.408 42.437 42.059 -0.050 0.000 1.174 441 L HN 0.739 nan 8.230 nan 0.000 0.438 442 N N 0.216 118.900 118.700 -0.026 0.000 2.696 442 N HA -0.156 4.587 4.740 0.006 0.000 0.256 442 N C -0.607 174.892 175.510 -0.018 0.000 1.031 442 N CA -0.328 52.707 53.050 -0.025 0.000 0.730 442 N CB -1.218 37.248 38.487 -0.035 0.000 0.894 442 N HN 0.223 nan 8.380 nan 0.000 0.544 443 V N 0.764 120.675 119.914 -0.005 0.000 2.584 443 V HA -0.063 4.060 4.120 0.006 0.000 0.303 443 V C 0.895 176.998 176.094 0.014 0.000 1.035 443 V CA 0.771 63.078 62.300 0.011 0.000 1.172 443 V CB 0.204 32.037 31.823 0.017 0.000 0.896 443 V HN 0.487 nan 8.190 nan 0.000 0.486 444 D N 3.187 123.601 120.400 0.024 0.000 2.650 444 D HA 0.399 5.043 4.640 0.006 0.000 0.255 444 D C 0.916 177.240 176.300 0.039 0.000 1.135 444 D CA -0.533 53.481 54.000 0.023 0.000 1.099 444 D CB 0.885 41.693 40.800 0.013 0.000 1.273 444 D HN 0.193 nan 8.370 nan 0.000 0.628 445 S N -1.010 114.709 115.700 0.032 0.000 2.406 445 S HA -0.047 4.427 4.470 0.006 0.000 0.228 445 S C 1.986 176.614 174.600 0.048 0.000 1.020 445 S CA 0.807 59.028 58.200 0.036 0.000 0.965 445 S CB -0.613 62.602 63.200 0.025 0.000 0.798 445 S HN 0.571 nan 8.310 nan 0.000 0.488 446 A N 2.138 124.987 122.820 0.049 0.000 1.940 446 A HA -0.193 4.130 4.320 0.006 0.000 0.219 446 A C 1.695 179.335 177.584 0.093 0.000 1.176 446 A CA 1.801 53.873 52.037 0.059 0.000 0.631 446 A CB -0.555 18.478 19.000 0.056 0.000 0.814 446 A HN 0.374 nan 8.150 nan 0.000 0.446 447 D N -0.056 120.422 120.400 0.129 0.000 2.224 447 D HA -0.002 4.642 4.640 0.006 0.000 0.205 447 D C 0.579 177.019 176.300 0.235 0.000 0.965 447 D CA 0.219 54.358 54.000 0.232 0.000 0.852 447 D CB -0.289 40.642 40.800 0.220 0.000 0.947 447 D HN 0.271 nan 8.370 nan 0.000 0.494 448 I N 1.417 122.069 120.570 0.138 0.000 2.845 448 I HA 0.228 4.402 4.170 0.006 0.000 0.290 448 I C 1.401 177.581 176.117 0.105 0.000 1.202 448 I CA 0.934 62.303 61.300 0.115 0.000 1.406 448 I CB -0.664 37.376 38.000 0.067 0.000 1.383 448 I HN 0.014 nan 8.210 nan 0.000 0.549 449 G N 5.952 114.833 108.800 0.135 0.000 2.345 449 G HA2 0.118 4.081 3.960 0.006 0.000 0.285 449 G HA3 0.118 4.081 3.960 0.006 0.000 0.285 449 G C -1.387 173.585 174.900 0.120 0.000 1.297 449 G CA -0.782 44.360 45.100 0.070 0.000 0.875 449 G HN 0.537 nan 8.290 nan 0.000 0.506 450 E N -0.769 119.444 120.200 0.021 0.000 2.204 450 E HA 0.649 5.002 4.350 0.006 0.000 0.276 450 E C -1.393 175.196 176.600 -0.019 0.000 0.974 450 E CA -0.662 55.781 56.400 0.072 0.000 0.815 450 E CB 1.116 30.830 29.700 0.024 0.000 1.119 450 E HN 0.382 nan 8.360 nan 0.000 0.393 451 Y N 1.849 122.181 120.300 0.053 0.000 2.364 451 Y HA 0.291 4.844 4.550 0.006 0.000 0.340 451 Y C -0.451 175.508 175.900 0.099 0.000 0.975 451 Y CA -0.634 57.533 58.100 0.111 0.000 1.089 451 Y CB 2.014 40.570 38.460 0.160 0.000 1.192 451 Y HN 0.414 nan 8.280 nan 0.000 0.454 452 Q N 2.204 122.113 119.800 0.182 0.000 2.330 452 Q HA 0.562 4.905 4.340 0.006 0.000 0.269 452 Q C -1.361 174.558 176.000 -0.135 0.000 1.022 452 Q CA -0.587 55.221 55.803 0.009 0.000 0.796 452 Q CB 2.499 31.244 28.738 0.012 0.000 1.271 452 Q HN 0.681 nan 8.270 nan 0.000 0.450 453 C N 3.309 122.341 119.300 -0.448 0.000 2.322 453 C HA 0.544 5.007 4.460 0.006 0.000 0.324 453 C C -0.771 174.005 174.990 -0.358 0.000 1.249 453 C CA -0.555 57.962 59.018 -0.836 0.000 1.453 453 C CB 0.027 26.712 27.740 -1.759 0.000 2.145 453 C HN 0.879 nan 8.230 nan 0.000 0.466 454 K N 4.790 125.104 120.400 -0.143 0.000 2.265 454 K HA 0.758 5.081 4.320 0.006 0.000 0.267 454 K C -0.468 176.177 176.600 0.076 0.000 0.994 454 K CA -0.122 56.199 56.287 0.056 0.000 0.860 454 K CB 1.122 33.667 32.500 0.074 0.000 1.099 454 K HN 0.822 nan 8.250 nan 0.000 0.448 455 A N 2.752 125.638 122.820 0.111 0.000 2.340 455 A HA 0.771 5.095 4.320 0.006 0.000 0.331 455 A C -1.144 176.426 177.584 -0.024 0.000 1.140 455 A CA -0.604 51.410 52.037 -0.039 0.000 0.801 455 A CB 1.295 20.083 19.000 -0.354 0.000 1.234 455 A HN 0.847 nan 8.150 nan 0.000 0.469 456 S N 0.951 116.707 115.700 0.094 0.000 2.558 456 S HA 0.610 5.083 4.470 0.006 0.000 0.277 456 S C -0.828 173.856 174.600 0.139 0.000 1.143 456 S CA -0.800 57.466 58.200 0.110 0.000 0.865 456 S CB 1.077 64.308 63.200 0.050 0.000 1.102 456 S HN 1.232 nan 8.310 nan 0.000 0.454 457 N N 0.299 119.040 118.700 0.068 0.000 3.312 457 N HA 0.464 5.207 4.740 0.006 0.000 0.361 457 N C -0.231 175.247 175.510 -0.054 0.000 1.476 457 N CA -0.592 52.416 53.050 -0.070 0.000 0.669 457 N CB -0.670 37.653 38.487 -0.275 0.000 1.629 457 N HN 0.413 nan 8.380 nan 0.000 0.612 458 D N -0.920 119.429 120.400 -0.084 0.000 2.310 458 D HA -0.031 4.612 4.640 0.006 0.000 0.212 458 D C 1.492 177.768 176.300 -0.041 0.000 0.965 458 D CA 1.034 54.999 54.000 -0.057 0.000 0.879 458 D CB 0.062 40.824 40.800 -0.065 0.000 0.921 458 D HN 0.423 nan 8.370 nan 0.000 0.510 459 V N -3.783 116.110 119.914 -0.036 0.000 2.911 459 V HA 0.518 4.641 4.120 0.006 0.000 0.237 459 V C 1.060 177.149 176.094 -0.009 0.000 1.156 459 V CA 0.845 63.132 62.300 -0.023 0.000 1.180 459 V CB 0.284 32.095 31.823 -0.021 0.000 0.932 459 V HN 0.046 nan 8.190 nan 0.000 0.483 460 G N 0.193 108.996 108.800 0.005 0.000 3.135 460 G HA2 0.742 4.705 3.960 0.006 0.000 0.278 460 G HA3 0.742 4.705 3.960 0.006 0.000 0.278 460 G C -0.964 173.945 174.900 0.016 0.000 1.302 460 G CA -0.060 45.047 45.100 0.011 0.000 0.880 460 G HN 1.246 nan 8.290 nan 0.000 0.574 461 S N -1.187 114.516 115.700 0.005 0.000 2.567 461 S HA 0.685 5.158 4.470 0.006 0.000 0.270 461 S C -2.039 172.547 174.600 -0.023 0.000 1.152 461 S CA -0.844 57.354 58.200 -0.004 0.000 0.835 461 S CB 2.361 65.567 63.200 0.009 0.000 1.115 461 S HN 0.599 nan 8.310 nan 0.000 0.459 462 D N -0.320 120.060 120.400 -0.033 0.000 2.602 462 D HA 0.719 5.362 4.640 0.006 0.000 0.236 462 D C -1.494 174.966 176.300 0.267 0.000 1.209 462 D CA -0.047 53.975 54.000 0.035 0.000 0.831 462 D CB 2.425 43.108 40.800 -0.195 0.000 1.478 462 D HN 0.597 nan 8.370 nan 0.000 0.438 463 T N 0.886 115.615 114.554 0.292 0.000 2.812 463 T HA 0.438 4.792 4.350 0.006 0.000 0.282 463 T C -0.914 173.764 174.700 -0.037 0.000 0.990 463 T CA -0.345 61.851 62.100 0.160 0.000 0.960 463 T CB 0.821 69.704 68.868 0.025 0.000 0.948 463 T HN 0.399 nan 8.240 nan 0.000 0.438 464 c N 4.084 122.323 118.600 -0.603 0.000 2.391 464 c HA 0.889 5.462 4.570 0.006 0.000 0.339 464 c C -0.625 173.177 174.090 -0.480 0.000 1.205 464 c CA -0.176 55.593 56.329 -0.932 0.000 1.937 464 c CB -0.051 41.257 42.510 -2.003 0.000 2.341 464 c HN 0.738 nan 8.230 nan 0.000 0.516 465 V N 3.736 123.476 119.914 -0.289 0.000 2.686 465 V HA 0.862 4.986 4.120 0.006 0.000 0.306 465 V C 0.225 176.290 176.094 -0.047 0.000 1.065 465 V CA -0.210 62.017 62.300 -0.122 0.000 0.894 465 V CB 1.361 33.139 31.823 -0.075 0.000 1.004 465 V HN 1.194 nan 8.190 nan 0.000 0.424 466 G N 1.899 110.731 108.800 0.053 0.000 2.701 466 G HA2 0.709 4.672 3.960 0.006 0.000 0.300 466 G HA3 0.709 4.672 3.960 0.006 0.000 0.300 466 G C -0.711 174.261 174.900 0.119 0.000 1.410 466 G CA -0.274 44.866 45.100 0.066 0.000 1.014 466 G HN 0.977 nan 8.290 nan 0.000 0.509 467 S N 0.784 116.529 115.700 0.075 0.000 2.621 467 S HA 0.772 5.245 4.470 0.006 0.000 0.302 467 S C -0.496 174.149 174.600 0.076 0.000 1.093 467 S CA -0.890 57.377 58.200 0.112 0.000 1.017 467 S CB 1.897 65.139 63.200 0.069 0.000 1.077 467 S HN 0.419 nan 8.310 nan 0.000 0.517 468 I N 3.173 123.815 120.570 0.121 0.000 2.464 468 I HA 0.278 4.451 4.170 0.006 0.000 0.277 468 I C 0.425 176.586 176.117 0.073 0.000 1.040 468 I CA -0.177 61.166 61.300 0.072 0.000 1.153 468 I CB 0.507 38.561 38.000 0.089 0.000 1.274 468 I HN 0.941 nan 8.210 nan 0.000 0.469 469 T N 3.443 118.024 114.554 0.044 0.000 2.909 469 T HA 0.571 4.925 4.350 0.006 0.000 0.286 469 T C -0.217 174.500 174.700 0.029 0.000 1.002 469 T CA -0.703 61.419 62.100 0.036 0.000 1.074 469 T CB 2.213 71.096 68.868 0.026 0.000 0.984 469 T HN 0.199 nan 8.240 nan 0.000 0.495 470 L N 1.932 123.171 121.223 0.027 0.000 2.305 470 L HA 0.429 4.772 4.340 0.006 0.000 0.281 470 L C 0.396 177.273 176.870 0.012 0.000 1.085 470 L CA -0.415 54.437 54.840 0.019 0.000 0.813 470 L CB 0.733 42.804 42.059 0.020 0.000 1.157 470 L HN 0.752 nan 8.230 nan 0.000 0.436 471 K N 3.768 124.172 120.400 0.007 0.000 2.349 471 K HA 0.474 4.798 4.320 0.006 0.000 0.289 471 K C -0.467 176.130 176.600 -0.004 0.000 1.064 471 K CA -0.262 56.026 56.287 0.001 0.000 0.947 471 K CB 0.518 33.016 32.500 -0.002 0.000 1.007 471 K HN 0.802 nan 8.250 nan 0.000 0.478 472 A N 6.878 129.695 122.820 -0.006 0.000 2.366 472 A HA 0.338 4.662 4.320 0.006 0.000 0.272 472 A C -2.164 175.406 177.584 -0.024 0.000 1.135 472 A CA -1.436 50.594 52.037 -0.011 0.000 0.804 472 A CB 0.030 19.025 19.000 -0.008 0.000 1.064 472 A HN 0.571 nan 8.150 nan 0.000 0.499 473 P HA 0.235 nan 4.420 nan 0.000 0.271 473 P C -2.820 174.440 177.300 -0.066 0.000 1.244 473 P CA -1.288 61.785 63.100 -0.045 0.000 0.793 473 P CB -0.422 31.256 31.700 -0.038 0.000 0.984 474 P HA 0.388 nan 4.420 nan 0.000 0.286 474 P C -0.322 176.862 177.300 -0.194 0.000 1.269 474 P CA 0.047 63.050 63.100 -0.161 0.000 0.787 474 P CB 0.742 32.316 31.700 -0.210 0.000 0.920 475 R N 2.025 122.403 120.500 -0.204 0.000 2.795 475 R HA 0.506 4.849 4.340 0.006 0.000 0.275 475 R C -0.849 175.320 176.300 -0.218 0.000 0.981 475 R CA -0.803 55.197 56.100 -0.166 0.000 0.917 475 R CB 1.442 31.716 30.300 -0.042 0.000 1.202 475 R HN 0.303 nan 8.270 nan 0.000 0.469 476 F N 1.605 121.565 119.950 0.017 0.000 2.404 476 F HA 0.117 4.648 4.527 0.006 0.000 0.359 476 F C 1.466 177.286 175.800 0.033 0.000 1.134 476 F CA -0.340 57.677 58.000 0.030 0.000 1.160 476 F CB 1.114 40.131 39.000 0.028 0.000 1.186 476 F HN 0.282 nan 8.300 nan 0.000 0.526 477 V N 2.590 122.616 119.914 0.187 0.000 2.626 477 V HA -0.136 3.987 4.120 0.006 0.000 0.252 477 V C 0.690 176.866 176.094 0.138 0.000 1.067 477 V CA 1.392 63.769 62.300 0.129 0.000 1.081 477 V CB -0.645 31.231 31.823 0.089 0.000 0.686 477 V HN 0.560 nan 8.190 nan 0.000 0.468 478 K N 0.353 120.865 120.400 0.186 0.000 2.803 478 K HA 0.296 4.620 4.320 0.006 0.000 0.229 478 K C -0.613 176.069 176.600 0.137 0.000 1.084 478 K CA -0.298 56.072 56.287 0.139 0.000 1.063 478 K CB 1.198 33.764 32.500 0.111 0.000 1.254 478 K HN 0.238 nan 8.250 nan 0.000 0.551 479 K N 1.871 122.311 120.400 0.067 0.000 2.518 479 K HA 0.020 4.343 4.320 0.006 0.000 0.276 479 K C 0.330 176.884 176.600 -0.076 0.000 0.974 479 K CA -0.032 56.167 56.287 -0.146 0.000 0.986 479 K CB 0.518 32.929 32.500 -0.148 0.000 0.901 479 K HN 0.343 nan 8.250 nan 0.000 0.497 480 L N 1.929 123.073 121.223 -0.131 0.000 2.543 480 L HA -0.086 4.257 4.340 0.006 0.000 0.285 480 L C 0.491 177.391 176.870 0.051 0.000 1.236 480 L CA 0.567 55.422 54.840 0.026 0.000 0.871 480 L CB 0.334 42.449 42.059 0.092 0.000 1.121 480 L HN 0.669 nan 8.230 nan 0.000 0.501 481 S N 1.044 116.783 115.700 0.064 0.000 2.621 481 S HA 0.303 4.776 4.470 0.006 0.000 0.302 481 S C -0.684 173.944 174.600 0.047 0.000 1.093 481 S CA -0.924 57.307 58.200 0.051 0.000 1.017 481 S CB 1.604 64.829 63.200 0.043 0.000 1.077 481 S HN 0.496 nan 8.310 nan 0.000 0.517 482 D N 1.144 121.559 120.400 0.025 0.000 2.362 482 D HA 0.344 4.987 4.640 0.006 0.000 0.238 482 D C -0.134 176.177 176.300 0.018 0.000 1.212 482 D CA 0.550 54.558 54.000 0.012 0.000 0.902 482 D CB 0.359 41.154 40.800 -0.009 0.000 1.180 482 D HN 0.297 nan 8.370 nan 0.000 0.445 483 I N -0.473 120.105 120.570 0.014 0.000 2.913 483 I HA 0.259 4.432 4.170 0.006 0.000 0.302 483 I C -0.876 175.240 176.117 -0.002 0.000 1.246 483 I CA -0.791 60.514 61.300 0.009 0.000 1.010 483 I CB 2.308 40.316 38.000 0.012 0.000 1.259 483 I HN 0.305 nan 8.210 nan 0.000 0.434 484 S N 1.472 117.168 115.700 -0.007 0.000 2.689 484 S HA 0.653 5.126 4.470 0.006 0.000 0.274 484 S C -0.639 173.952 174.600 -0.016 0.000 1.176 484 S CA -0.696 57.495 58.200 -0.015 0.000 1.014 484 S CB 1.502 64.694 63.200 -0.013 0.000 1.071 484 S HN 0.741 nan 8.310 nan 0.000 0.478 485 T N -0.821 113.717 114.554 -0.026 0.000 2.940 485 T HA 0.778 5.131 4.350 0.006 0.000 0.288 485 T C -0.063 174.621 174.700 -0.026 0.000 1.045 485 T CA -0.948 61.138 62.100 -0.023 0.000 1.018 485 T CB 0.959 69.813 68.868 -0.023 0.000 1.151 485 T HN 0.607 nan 8.240 nan 0.000 0.529 486 V N 1.695 121.596 119.914 -0.020 0.000 2.686 486 V HA 0.240 4.363 4.120 0.006 0.000 0.295 486 V C 0.726 176.804 176.094 -0.026 0.000 1.055 486 V CA -0.910 61.378 62.300 -0.020 0.000 1.050 486 V CB 0.929 32.744 31.823 -0.013 0.000 0.984 486 V HN 0.833 nan 8.190 nan 0.000 0.482 487 V N 4.516 124.413 119.914 -0.029 0.000 2.644 487 V HA 0.325 4.449 4.120 0.006 0.000 0.305 487 V C 1.555 177.635 176.094 -0.024 0.000 1.053 487 V CA 1.584 63.864 62.300 -0.034 0.000 1.186 487 V CB -0.365 31.440 31.823 -0.030 0.000 0.895 487 V HN 1.369 nan 8.190 nan 0.000 0.490 488 G N 3.012 111.796 108.800 -0.026 0.000 2.234 488 G HA2 -0.174 3.789 3.960 0.006 0.000 0.235 488 G HA3 -0.174 3.789 3.960 0.006 0.000 0.235 488 G C 0.145 175.043 174.900 -0.003 0.000 0.997 488 G CA 0.062 45.155 45.100 -0.012 0.000 0.623 488 G HN 0.623 nan 8.290 nan 0.000 0.514 489 E N 1.073 121.268 120.200 -0.008 0.000 2.314 489 E HA 0.425 4.778 4.350 0.006 0.000 0.262 489 E C 0.277 176.885 176.600 0.013 0.000 1.093 489 E CA -0.304 56.097 56.400 0.001 0.000 0.908 489 E CB 0.675 30.373 29.700 -0.004 0.000 1.091 489 E HN 0.617 nan 8.360 nan 0.000 0.425 490 E N 0.334 120.549 120.200 0.026 0.000 2.266 490 E HA 0.383 4.737 4.350 0.006 0.000 0.277 490 E C -0.704 175.928 176.600 0.054 0.000 1.018 490 E CA -0.537 55.893 56.400 0.052 0.000 0.840 490 E CB 1.562 31.286 29.700 0.041 0.000 1.082 490 E HN 0.069 nan 8.360 nan 0.000 0.395 491 V N 2.173 122.150 119.914 0.105 0.000 2.876 491 V HA 0.304 4.428 4.120 0.006 0.000 0.312 491 V C -0.620 175.522 176.094 0.080 0.000 1.085 491 V CA -0.895 61.468 62.300 0.104 0.000 0.945 491 V CB 1.930 33.841 31.823 0.147 0.000 1.017 491 V HN 0.652 nan 8.190 nan 0.000 0.428 492 Q N 3.044 122.859 119.800 0.024 0.000 2.533 492 Q HA 0.496 4.839 4.340 0.006 0.000 0.251 492 Q C -1.429 174.556 176.000 -0.023 0.000 0.966 492 Q CA -0.414 55.368 55.803 -0.035 0.000 0.714 492 Q CB 2.067 30.790 28.738 -0.024 0.000 1.284 492 Q HN 0.647 nan 8.270 nan 0.000 0.478 493 L N 2.779 123.958 121.223 -0.074 0.000 2.418 493 L HA 0.204 4.547 4.340 0.006 0.000 0.274 493 L C 0.088 177.018 176.870 0.100 0.000 1.135 493 L CA 0.577 55.421 54.840 0.007 0.000 0.870 493 L CB 0.353 42.387 42.059 -0.041 0.000 1.154 493 L HN 0.427 nan 8.230 nan 0.000 0.462 494 Q N 2.511 122.402 119.800 0.152 0.000 2.389 494 Q HA 0.838 5.181 4.340 0.006 0.000 0.277 494 Q C -1.198 174.928 176.000 0.210 0.000 1.082 494 Q CA -0.821 55.097 55.803 0.192 0.000 0.810 494 Q CB 2.968 31.773 28.738 0.113 0.000 1.374 494 Q HN 0.726 nan 8.270 nan 0.000 0.422 495 A N 0.697 123.672 122.820 0.259 0.000 2.539 495 A HA 0.792 5.115 4.320 0.006 0.000 0.296 495 A C -0.931 176.808 177.584 0.257 0.000 1.073 495 A CA -0.719 51.483 52.037 0.275 0.000 0.700 495 A CB 1.692 20.930 19.000 0.397 0.000 1.296 495 A HN 0.613 nan 8.150 nan 0.000 0.405 496 T N 0.304 114.997 114.554 0.233 0.000 2.756 496 T HA 0.645 4.998 4.350 0.006 0.000 0.290 496 T C -0.345 174.446 174.700 0.152 0.000 0.985 496 T CA -0.217 61.977 62.100 0.156 0.000 0.955 496 T CB 0.176 69.104 68.868 0.100 0.000 0.930 496 T HN 0.324 nan 8.240 nan 0.000 0.451 497 I N 2.209 122.855 120.570 0.125 0.000 2.577 497 I HA 0.562 4.736 4.170 0.006 0.000 0.305 497 I C 0.441 176.586 176.117 0.046 0.000 0.986 497 I CA -0.521 60.814 61.300 0.058 0.000 1.189 497 I CB 1.659 39.745 38.000 0.143 0.000 1.355 497 I HN 0.726 nan 8.210 nan 0.000 0.476 498 E N 1.585 121.775 120.200 -0.017 0.000 2.393 498 E HA 0.754 5.107 4.350 0.006 0.000 0.273 498 E C -0.616 175.968 176.600 -0.027 0.000 0.918 498 E CA -0.646 55.751 56.400 -0.004 0.000 0.773 498 E CB 2.200 31.897 29.700 -0.006 0.000 1.275 498 E HN 0.849 nan 8.360 nan 0.000 0.451 499 G N 0.512 109.306 108.800 -0.009 0.000 2.343 499 G HA2 0.229 4.193 3.960 0.006 0.000 0.562 499 G HA3 0.229 4.193 3.960 0.006 0.000 0.562 499 G C -0.894 174.001 174.900 -0.008 0.000 1.269 499 G CA -0.544 44.544 45.100 -0.020 0.000 1.011 499 G HN 0.722 nan 8.290 nan 0.000 0.498 500 A N 0.228 123.038 122.820 -0.016 0.000 2.566 500 A HA 0.448 4.771 4.320 0.006 0.000 0.245 500 A C 1.577 179.158 177.584 -0.006 0.000 1.056 500 A CA 1.377 53.409 52.037 -0.009 0.000 0.757 500 A CB -0.142 18.849 19.000 -0.015 0.000 0.979 500 A HN 1.204 nan 8.150 nan 0.000 0.508 501 E N 2.506 122.713 120.200 0.011 0.000 2.267 501 E HA -0.134 4.219 4.350 0.006 0.000 0.197 501 E C -1.401 175.208 176.600 0.015 0.000 0.998 501 E CA 0.658 57.076 56.400 0.029 0.000 0.830 501 E CB -1.412 28.312 29.700 0.038 0.000 0.751 501 E HN 0.560 nan 8.360 nan 0.000 0.491 502 P HA 0.124 nan 4.420 nan 0.000 0.241 502 P C -0.375 176.890 177.300 -0.059 0.000 1.760 502 P CA 0.354 63.442 63.100 -0.021 0.000 1.081 502 P CB -0.589 31.101 31.700 -0.017 0.000 1.975 503 I N -2.075 118.437 120.570 -0.096 0.000 2.498 503 I HA 0.573 4.746 4.170 0.006 0.000 0.301 503 I C 0.008 175.964 176.117 -0.267 0.000 0.984 503 I CA -0.794 60.386 61.300 -0.199 0.000 1.204 503 I CB 1.907 39.739 38.000 -0.281 0.000 1.362 503 I HN -0.152 nan 8.210 nan 0.000 0.471 504 S N 3.540 119.083 115.700 -0.260 0.000 2.733 504 S HA 0.387 4.861 4.470 0.006 0.000 0.294 504 S C -0.668 173.786 174.600 -0.244 0.000 1.149 504 S CA -0.455 57.611 58.200 -0.224 0.000 1.034 504 S CB 2.138 65.266 63.200 -0.121 0.000 1.015 504 S HN 0.487 nan 8.310 nan 0.000 0.486 505 V N 3.552 123.302 119.914 -0.273 0.000 2.567 505 V HA 0.879 5.003 4.120 0.006 0.000 0.289 505 V C -0.156 175.795 176.094 -0.238 0.000 1.049 505 V CA -0.278 61.855 62.300 -0.279 0.000 0.969 505 V CB 1.417 33.079 31.823 -0.269 0.000 0.995 505 V HN 0.969 nan 8.190 nan 0.000 0.471 506 A N 5.922 128.546 122.820 -0.327 0.000 2.359 506 A HA 0.707 5.030 4.320 0.006 0.000 0.303 506 A C -1.553 175.682 177.584 -0.581 0.000 1.066 506 A CA -0.560 51.263 52.037 -0.357 0.000 0.730 506 A CB 0.857 19.777 19.000 -0.132 0.000 1.211 506 A HN 0.889 nan 8.150 nan 0.000 0.439 507 W N 2.093 123.110 121.300 -0.472 0.000 2.429 507 W HA 0.684 5.348 4.660 0.006 0.000 0.314 507 W C -0.883 175.311 176.519 -0.543 0.000 1.062 507 W CA -0.095 57.069 57.345 -0.301 0.000 1.211 507 W CB 1.451 30.847 29.460 -0.107 0.000 1.305 507 W HN 0.542 nan 8.180 nan 0.000 0.476 508 F N 2.178 122.344 119.950 0.361 0.000 2.611 508 F HA 0.565 5.096 4.527 0.006 0.000 0.324 508 F C 0.096 175.988 175.800 0.154 0.000 1.061 508 F CA -1.502 56.622 58.000 0.207 0.000 0.954 508 F CB 1.919 40.989 39.000 0.117 0.000 1.301 508 F HN -0.074 nan 8.300 nan 0.000 0.482 509 K N 1.744 122.285 120.400 0.235 0.000 2.731 509 K HA 0.188 4.511 4.320 0.006 0.000 0.257 509 K C -1.524 175.070 176.600 -0.010 0.000 1.032 509 K CA -0.309 55.947 56.287 -0.052 0.000 0.983 509 K CB 0.859 33.224 32.500 -0.225 0.000 1.248 509 K HN 0.728 nan 8.250 nan 0.000 0.484 510 D N 3.578 123.975 120.400 -0.004 0.000 2.800 510 D HA -0.200 4.443 4.640 0.006 0.000 0.232 510 D C 0.090 176.405 176.300 0.025 0.000 1.137 510 D CA 1.451 55.453 54.000 0.004 0.000 0.718 510 D CB -0.673 40.114 40.800 -0.022 0.000 1.084 510 D HN 0.923 nan 8.370 nan 0.000 0.432 511 K N -3.442 116.985 120.400 0.044 0.000 3.615 511 K HA -0.167 4.156 4.320 0.006 0.000 0.269 511 K C 0.965 177.628 176.600 0.106 0.000 1.107 511 K CA 1.580 57.875 56.287 0.012 0.000 1.059 511 K CB -1.600 30.888 32.500 -0.020 0.000 1.317 511 K HN 0.421 nan 8.250 nan 0.000 0.494 512 G N 2.040 110.921 108.800 0.136 0.000 2.361 512 G HA2 0.307 4.270 3.960 0.006 0.000 0.260 512 G HA3 0.307 4.270 3.960 0.006 0.000 0.260 512 G C -0.369 174.693 174.900 0.269 0.000 1.261 512 G CA -0.215 44.980 45.100 0.158 0.000 0.897 512 G HN 0.106 nan 8.290 nan 0.000 0.499 513 E N 1.961 122.322 120.200 0.269 0.000 2.292 513 E HA 0.109 4.463 4.350 0.006 0.000 0.265 513 E C 0.546 177.195 176.600 0.081 0.000 1.093 513 E CA 0.164 56.699 56.400 0.224 0.000 0.922 513 E CB 0.769 30.588 29.700 0.199 0.000 1.001 513 E HN 0.390 nan 8.360 nan 0.000 0.444 514 I N 3.760 124.346 120.570 0.027 0.000 2.529 514 I HA 0.007 4.181 4.170 0.006 0.000 0.284 514 I C 0.600 176.721 176.117 0.008 0.000 1.082 514 I CA -0.351 60.980 61.300 0.051 0.000 1.406 514 I CB 0.452 38.524 38.000 0.120 0.000 1.405 514 I HN 0.308 nan 8.210 nan 0.000 0.548 515 V N 6.060 125.973 119.914 -0.002 0.000 4.735 515 V HA 0.393 4.516 4.120 0.006 0.000 0.274 515 V C 0.658 176.699 176.094 -0.088 0.000 1.331 515 V CA -0.541 61.737 62.300 -0.037 0.000 0.760 515 V CB 0.545 32.345 31.823 -0.039 0.000 1.280 515 V HN 0.969 nan 8.190 nan 0.000 0.416 516 R N 0.163 120.577 120.500 -0.144 0.000 2.470 516 R HA 0.288 4.632 4.340 0.006 0.000 0.354 516 R C -0.375 175.684 176.300 -0.402 0.000 1.058 516 R CA -0.390 55.552 56.100 -0.264 0.000 1.183 516 R CB -0.041 30.113 30.300 -0.242 0.000 1.398 516 R HN 0.616 nan 8.270 nan 0.000 0.679 517 E N 1.453 121.484 120.200 -0.282 0.000 2.502 517 E HA -0.058 4.296 4.350 0.006 0.000 0.261 517 E C -0.142 176.203 176.600 -0.426 0.000 0.974 517 E CA 0.453 56.680 56.400 -0.288 0.000 0.936 517 E CB 1.302 30.913 29.700 -0.149 0.000 0.926 517 E HN 0.302 nan 8.360 nan 0.000 0.459 518 S N 3.556 118.968 115.700 -0.480 0.000 2.815 518 S HA 0.051 4.525 4.470 0.006 0.000 0.254 518 S C -0.044 174.490 174.600 -0.109 0.000 1.197 518 S CA -0.329 57.579 58.200 -0.486 0.000 1.216 518 S CB -0.319 62.672 63.200 -0.349 0.000 0.871 518 S HN 0.496 nan 8.310 nan 0.000 0.473 519 D N 2.053 122.398 120.400 -0.090 0.000 2.317 519 D HA 0.035 4.679 4.640 0.006 0.000 0.211 519 D C 1.343 177.673 176.300 0.051 0.000 0.966 519 D CA 0.945 54.944 54.000 -0.001 0.000 0.876 519 D CB 0.145 40.942 40.800 -0.004 0.000 0.927 519 D HN 0.927 nan 8.370 nan 0.000 0.519 520 N N -1.951 116.775 118.700 0.043 0.000 2.408 520 N HA -0.063 4.680 4.740 0.006 0.000 0.332 520 N C -0.359 175.210 175.510 0.098 0.000 0.852 520 N CA -0.214 52.926 53.050 0.151 0.000 0.870 520 N CB -0.005 38.609 38.487 0.211 0.000 2.360 520 N HN -0.143 nan 8.380 nan 0.000 1.062 521 I N 1.448 121.955 120.570 -0.105 0.000 2.416 521 I HA 0.243 4.417 4.170 0.006 0.000 0.288 521 I C -1.066 174.729 176.117 -0.537 0.000 1.051 521 I CA 0.486 61.599 61.300 -0.311 0.000 1.375 521 I CB 0.024 37.875 38.000 -0.250 0.000 1.407 521 I HN 0.194 nan 8.210 nan 0.000 0.516 522 W N 7.959 129.084 121.300 -0.291 0.000 2.664 522 W HA 0.482 5.145 4.660 0.006 0.000 0.314 522 W C -0.429 175.931 176.519 -0.264 0.000 1.010 522 W CA -0.642 56.578 57.345 -0.209 0.000 1.306 522 W CB 1.123 30.496 29.460 -0.146 0.000 1.254 522 W HN 0.288 nan 8.180 nan 0.000 0.404 523 I N 1.714 122.253 120.570 -0.052 0.000 2.395 523 I HA 0.779 4.952 4.170 0.006 0.000 0.289 523 I C 0.341 176.534 176.117 0.127 0.000 1.023 523 I CA 0.040 61.291 61.300 -0.082 0.000 1.350 523 I CB 1.190 39.148 38.000 -0.071 0.000 1.409 523 I HN 0.261 nan 8.210 nan 0.000 0.507 524 S N 5.110 120.931 115.700 0.201 0.000 2.794 524 S HA 0.735 5.209 4.470 0.006 0.000 0.299 524 S C -1.210 173.603 174.600 0.356 0.000 1.179 524 S CA -0.687 57.651 58.200 0.230 0.000 0.838 524 S CB 1.887 65.169 63.200 0.137 0.000 1.206 524 S HN 0.928 nan 8.310 nan 0.000 0.523 525 Y N 0.686 121.057 120.300 0.120 0.000 2.226 525 Y HA 0.461 5.014 4.550 0.006 0.000 0.314 525 Y C -1.356 174.579 175.900 0.059 0.000 1.268 525 Y CA 0.290 58.449 58.100 0.098 0.000 1.271 525 Y CB 0.809 39.321 38.460 0.086 0.000 1.294 525 Y HN 1.365 nan 8.280 nan 0.000 0.392 526 S N 4.018 119.482 115.700 -0.393 0.000 2.546 526 S HA 0.532 5.006 4.470 0.006 0.000 0.272 526 S C -0.853 173.530 174.600 -0.362 0.000 1.140 526 S CA -0.387 57.641 58.200 -0.286 0.000 0.920 526 S CB 2.016 65.153 63.200 -0.105 0.000 1.083 526 S HN 0.763 nan 8.310 nan 0.000 0.476 527 E N 2.440 122.476 120.200 -0.272 0.000 2.228 527 E HA -0.222 4.132 4.350 0.006 0.000 0.213 527 E C -0.473 175.981 176.600 -0.245 0.000 1.282 527 E CA 0.527 56.813 56.400 -0.189 0.000 0.707 527 E CB -1.706 27.927 29.700 -0.112 0.000 1.150 527 E HN 0.783 nan 8.360 nan 0.000 0.362 528 N N -1.300 117.154 118.700 -0.410 0.000 2.776 528 N HA -0.212 4.531 4.740 0.006 0.000 0.249 528 N C -0.432 174.954 175.510 -0.207 0.000 1.111 528 N CA 1.652 54.549 53.050 -0.254 0.000 0.711 528 N CB -0.934 37.523 38.487 -0.050 0.000 1.065 528 N HN 0.605 nan 8.380 nan 0.000 0.556 529 I N -0.634 119.703 120.570 -0.389 0.000 2.680 529 I HA 0.548 4.722 4.170 0.006 0.000 0.291 529 I C -1.125 174.979 176.117 -0.021 0.000 1.244 529 I CA -0.644 60.599 61.300 -0.096 0.000 1.042 529 I CB 1.724 39.700 38.000 -0.041 0.000 1.277 529 I HN 0.079 nan 8.210 nan 0.000 0.423 530 A N 4.246 127.212 122.820 0.243 0.000 2.317 530 A HA 0.804 5.127 4.320 0.006 0.000 0.327 530 A C -0.407 177.423 177.584 0.411 0.000 1.178 530 A CA -0.312 51.980 52.037 0.424 0.000 0.817 530 A CB 1.225 20.549 19.000 0.541 0.000 1.189 530 A HN 0.666 nan 8.150 nan 0.000 0.489 531 T N 1.233 115.987 114.554 0.333 0.000 2.881 531 T HA 0.466 4.820 4.350 0.006 0.000 0.291 531 T C -0.742 173.849 174.700 -0.182 0.000 0.990 531 T CA -0.517 61.649 62.100 0.110 0.000 0.976 531 T CB 0.808 69.688 68.868 0.020 0.000 0.970 531 T HN 0.663 nan 8.240 nan 0.000 0.438 532 L N 4.757 125.605 121.223 -0.625 0.000 2.315 532 L HA 0.400 4.743 4.340 0.006 0.000 0.278 532 L C 0.361 176.713 176.870 -0.862 0.000 1.088 532 L CA -0.317 53.839 54.840 -1.140 0.000 0.899 532 L CB 0.685 41.623 42.059 -1.870 0.000 1.277 532 L HN 0.880 nan 8.230 nan 0.000 0.431 533 Q N 3.031 122.465 119.800 -0.611 0.000 2.312 533 Q HA 0.290 4.633 4.340 0.006 0.000 0.236 533 Q C -1.716 173.906 176.000 -0.631 0.000 0.965 533 Q CA -0.298 55.256 55.803 -0.416 0.000 0.894 533 Q CB 1.456 30.117 28.738 -0.128 0.000 1.225 533 Q HN 0.518 nan 8.270 nan 0.000 0.478 534 F N 1.087 121.003 119.950 -0.057 0.000 2.771 534 F HA 0.122 4.653 4.527 0.006 0.000 0.365 534 F C 1.012 176.816 175.800 0.006 0.000 1.169 534 F CA -0.556 57.419 58.000 -0.041 0.000 1.093 534 F CB 1.412 40.356 39.000 -0.094 0.000 1.363 534 F HN 0.627 nan 8.300 nan 0.000 0.496 535 S N 1.892 117.722 115.700 0.215 0.000 2.399 535 S HA -0.011 4.462 4.470 0.006 0.000 0.231 535 S C 0.809 175.479 174.600 0.118 0.000 1.022 535 S CA 0.831 59.123 58.200 0.152 0.000 0.983 535 S CB 0.006 63.313 63.200 0.180 0.000 0.803 535 S HN 0.572 nan 8.310 nan 0.000 0.480 536 R N 0.781 121.358 120.500 0.128 0.000 2.631 536 R HA 0.579 4.923 4.340 0.006 0.000 0.289 536 R C -0.333 175.985 176.300 0.031 0.000 1.303 536 R CA -0.015 56.126 56.100 0.068 0.000 0.989 536 R CB 1.658 31.989 30.300 0.051 0.000 1.208 536 R HN 0.360 nan 8.270 nan 0.000 0.461 537 A N 2.739 125.549 122.820 -0.016 0.000 2.364 537 A HA 0.331 4.655 4.320 0.006 0.000 0.258 537 A C 0.111 177.630 177.584 -0.108 0.000 1.131 537 A CA 0.326 52.283 52.037 -0.133 0.000 0.800 537 A CB 0.345 19.257 19.000 -0.146 0.000 1.086 537 A HN 0.850 nan 8.150 nan 0.000 0.508 538 E N -3.128 116.985 120.200 -0.144 0.000 2.357 538 E HA 0.314 4.667 4.350 0.006 0.000 0.275 538 E C -3.206 173.334 176.600 -0.100 0.000 1.208 538 E CA -1.556 54.788 56.400 -0.094 0.000 0.929 538 E CB -0.452 29.208 29.700 -0.066 0.000 1.283 538 E HN 0.309 nan 8.360 nan 0.000 0.411 539 P HA 0.118 nan 4.420 nan 0.000 0.270 539 P C 0.396 177.664 177.300 -0.053 0.000 1.221 539 P CA 1.939 65.007 63.100 -0.052 0.000 0.788 539 P CB 0.504 32.184 31.700 -0.034 0.000 0.904 540 A N 1.478 124.275 122.820 -0.039 0.000 3.810 540 A HA -0.264 4.059 4.320 0.006 0.000 0.245 540 A C 1.435 179.007 177.584 -0.021 0.000 0.706 540 A CA 1.490 53.511 52.037 -0.026 0.000 1.286 540 A CB -2.722 16.267 19.000 -0.018 0.000 1.169 540 A HN 0.587 nan 8.150 nan 0.000 0.691 541 N N 1.056 119.711 118.700 -0.074 0.000 2.523 541 N HA 0.404 5.147 4.740 0.006 0.000 0.208 541 N C 0.078 175.573 175.510 -0.025 0.000 1.313 541 N CA 1.206 54.178 53.050 -0.130 0.000 0.853 541 N CB -0.262 37.938 38.487 -0.479 0.000 1.090 541 N HN 1.096 nan 8.380 nan 0.000 0.463 542 A N -0.610 122.229 122.820 0.032 0.000 2.319 542 A HA 0.820 5.143 4.320 0.006 0.000 0.310 542 A C 0.578 178.196 177.584 0.056 0.000 1.152 542 A CA -0.089 51.984 52.037 0.060 0.000 0.783 542 A CB 1.239 20.238 19.000 -0.002 0.000 1.184 542 A HN 0.253 nan 8.150 nan 0.000 0.474 543 G N 1.063 109.920 108.800 0.095 0.000 2.351 543 G HA2 0.256 4.220 3.960 0.006 0.000 0.279 543 G HA3 0.256 4.220 3.960 0.006 0.000 0.279 543 G C -1.120 173.768 174.900 -0.020 0.000 1.297 543 G CA -0.998 44.093 45.100 -0.016 0.000 0.886 543 G HN 0.683 nan 8.290 nan 0.000 0.493 544 K N -0.120 120.217 120.400 -0.105 0.000 2.368 544 K HA 0.416 4.739 4.320 0.006 0.000 0.282 544 K C -1.332 175.185 176.600 -0.139 0.000 1.035 544 K CA 0.320 56.579 56.287 -0.047 0.000 0.973 544 K CB 0.407 32.921 32.500 0.024 0.000 0.957 544 K HN 0.399 nan 8.250 nan 0.000 0.474 545 Y N 1.037 121.457 120.300 0.201 0.000 2.363 545 Y HA 0.156 4.710 4.550 0.006 0.000 0.325 545 Y C -0.169 175.962 175.900 0.385 0.000 0.984 545 Y CA -0.733 57.557 58.100 0.317 0.000 1.248 545 Y CB 1.908 40.563 38.460 0.324 0.000 1.116 545 Y HN 0.420 nan 8.280 nan 0.000 0.470 546 T N 2.656 117.499 114.554 0.481 0.000 2.767 546 T HA 0.237 4.591 4.350 0.006 0.000 0.288 546 T C -0.542 174.326 174.700 0.280 0.000 0.963 546 T CA -0.383 61.940 62.100 0.371 0.000 1.019 546 T CB 0.627 69.672 68.868 0.295 0.000 0.923 546 T HN 0.711 nan 8.240 nan 0.000 0.468 547 C N 4.778 124.104 119.300 0.044 0.000 2.295 547 C HA 0.522 4.986 4.460 0.006 0.000 0.331 547 C C 0.055 175.043 174.990 -0.002 0.000 1.280 547 C CA -0.470 58.350 59.018 -0.330 0.000 1.746 547 C CB -0.090 27.347 27.740 -0.505 0.000 2.328 547 C HN 0.914 nan 8.230 nan 0.000 0.521 548 Q N 7.133 126.891 119.800 -0.071 0.000 2.558 548 Q HA 0.356 4.700 4.340 0.006 0.000 0.252 548 Q C -0.259 175.698 176.000 -0.072 0.000 1.015 548 Q CA -0.322 55.514 55.803 0.056 0.000 0.720 548 Q CB 0.843 29.689 28.738 0.181 0.000 1.215 548 Q HN 0.935 nan 8.270 nan 0.000 0.500 549 I N 0.244 120.737 120.570 -0.128 0.000 2.696 549 I HA 0.388 4.561 4.170 0.006 0.000 0.284 549 I C -0.550 175.456 176.117 -0.185 0.000 1.129 549 I CA -0.098 61.050 61.300 -0.254 0.000 1.410 549 I CB 0.703 38.438 38.000 -0.441 0.000 1.399 549 I HN 0.470 nan 8.210 nan 0.000 0.579 550 K N 4.461 124.753 120.400 -0.180 0.000 2.690 550 K HA 0.212 4.536 4.320 0.006 0.000 0.305 550 K C -1.299 175.234 176.600 -0.112 0.000 1.200 550 K CA -0.505 55.712 56.287 -0.117 0.000 1.071 550 K CB 0.611 33.066 32.500 -0.074 0.000 1.366 550 K HN 0.967 nan 8.250 nan 0.000 0.513 551 N N 1.478 120.118 118.700 -0.101 0.000 2.786 551 N HA 0.187 4.930 4.740 0.006 0.000 0.315 551 N C 0.418 175.896 175.510 -0.053 0.000 1.359 551 N CA -0.138 52.866 53.050 -0.077 0.000 0.846 551 N CB 0.242 38.684 38.487 -0.074 0.000 1.117 551 N HN 0.461 nan 8.380 nan 0.000 0.541 552 E N -1.214 118.961 120.200 -0.041 0.000 2.250 552 E HA 0.173 4.526 4.350 0.006 0.000 0.192 552 E C 1.263 177.846 176.600 -0.027 0.000 0.986 552 E CA 0.720 57.102 56.400 -0.030 0.000 0.849 552 E CB -0.079 29.608 29.700 -0.022 0.000 0.797 552 E HN 0.626 nan 8.360 nan 0.000 0.482 553 A N 1.180 123.982 122.820 -0.030 0.000 2.169 553 A HA 0.353 4.676 4.320 0.006 0.000 0.212 553 A C 1.000 178.567 177.584 -0.029 0.000 1.153 553 A CA 0.947 52.968 52.037 -0.025 0.000 0.756 553 A CB 0.185 19.171 19.000 -0.023 0.000 0.813 553 A HN 0.278 nan 8.150 nan 0.000 0.471 554 G N -2.241 106.537 108.800 -0.037 0.000 2.341 554 G HA2 0.475 4.438 3.960 0.006 0.000 0.293 554 G HA3 0.475 4.438 3.960 0.006 0.000 0.293 554 G C -0.673 174.197 174.900 -0.050 0.000 1.298 554 G CA 0.050 45.128 45.100 -0.037 0.000 0.868 554 G HN 1.030 nan 8.290 nan 0.000 0.540 555 T N -2.535 111.992 114.554 -0.044 0.000 2.909 555 T HA 0.788 5.142 4.350 0.006 0.000 0.299 555 T C -0.688 173.991 174.700 -0.035 0.000 1.073 555 T CA -0.479 61.591 62.100 -0.050 0.000 0.999 555 T CB 2.417 71.265 68.868 -0.034 0.000 1.098 555 T HN 0.974 nan 8.240 nan 0.000 0.477 556 Q N 0.682 120.461 119.800 -0.035 0.000 2.456 556 Q HA 0.596 4.940 4.340 0.006 0.000 0.284 556 Q C -1.660 174.453 176.000 0.189 0.000 1.061 556 Q CA -0.763 55.067 55.803 0.045 0.000 0.799 556 Q CB 2.343 31.100 28.738 0.033 0.000 1.445 556 Q HN 0.954 nan 8.270 nan 0.000 0.411 557 E N 0.506 120.873 120.200 0.277 0.000 2.446 557 E HA 0.730 5.084 4.350 0.006 0.000 0.276 557 E C -1.551 175.079 176.600 0.050 0.000 0.969 557 E CA -0.886 55.694 56.400 0.301 0.000 0.800 557 E CB 1.984 31.744 29.700 0.099 0.000 1.341 557 E HN 0.852 nan 8.360 nan 0.000 0.460 558 C N 0.467 119.642 119.300 -0.209 0.000 3.171 558 C HA 0.828 5.291 4.460 0.006 0.000 0.336 558 C C -0.839 174.114 174.990 -0.062 0.000 1.198 558 C CA -0.902 57.928 59.018 -0.314 0.000 1.319 558 C CB 0.303 27.672 27.740 -0.619 0.000 1.682 558 C HN 0.724 nan 8.230 nan 0.000 0.497 559 F N 1.188 121.102 119.950 -0.060 0.000 2.518 559 F HA 0.989 5.519 4.527 0.006 0.000 0.338 559 F C -0.123 175.707 175.800 0.050 0.000 1.065 559 F CA -2.332 55.691 58.000 0.038 0.000 1.012 559 F CB 0.729 39.767 39.000 0.063 0.000 1.297 559 F HN 1.353 nan 8.300 nan 0.000 0.489 560 A N 0.300 123.260 122.820 0.234 0.000 2.555 560 A HA 0.579 4.903 4.320 0.006 0.000 0.297 560 A C -1.248 176.362 177.584 0.043 0.000 1.060 560 A CA -0.642 51.425 52.037 0.049 0.000 0.710 560 A CB 0.761 19.839 19.000 0.129 0.000 1.282 560 A HN 0.818 nan 8.150 nan 0.000 0.399 561 T N 2.665 117.178 114.554 -0.068 0.000 2.744 561 T HA 0.448 4.802 4.350 0.006 0.000 0.291 561 T C -0.208 174.528 174.700 0.059 0.000 0.957 561 T CA -0.096 62.003 62.100 -0.002 0.000 1.002 561 T CB 0.551 69.356 68.868 -0.104 0.000 0.919 561 T HN 0.666 nan 8.240 nan 0.000 0.468 562 L N 4.848 126.163 121.223 0.153 0.000 2.290 562 L HA 0.483 4.827 4.340 0.006 0.000 0.284 562 L C 0.074 176.970 176.870 0.044 0.000 1.078 562 L CA -0.109 54.776 54.840 0.075 0.000 0.815 562 L CB 0.547 42.626 42.059 0.033 0.000 1.162 562 L HN 0.641 nan 8.230 nan 0.000 0.435 563 S N 4.209 119.910 115.700 0.002 0.000 2.594 563 S HA 0.522 4.995 4.470 0.006 0.000 0.322 563 S C -0.468 174.116 174.600 -0.027 0.000 1.085 563 S CA -0.846 57.347 58.200 -0.011 0.000 1.116 563 S CB 0.979 64.171 63.200 -0.013 0.000 0.979 563 S HN 0.355 nan 8.310 nan 0.000 0.465 564 V N 5.240 125.132 119.914 -0.037 0.000 2.387 564 V HA 0.186 4.309 4.120 0.006 0.000 0.260 564 V C 0.138 176.212 176.094 -0.035 0.000 1.054 564 V CA -0.394 61.877 62.300 -0.049 0.000 0.967 564 V CB 0.041 31.821 31.823 -0.071 0.000 1.036 564 V HN 0.812 nan 8.190 nan 0.000 0.481 565 L N 5.581 126.787 121.223 -0.029 0.000 2.313 565 L HA 0.409 4.752 4.340 0.006 0.000 0.282 565 L C 0.621 177.478 176.870 -0.022 0.000 1.092 565 L CA 0.096 54.923 54.840 -0.022 0.000 0.831 565 L CB 0.566 42.615 42.059 -0.018 0.000 1.159 565 L HN 0.623 nan 8.230 nan 0.000 0.442 566 E N 0.000 120.188 120.200 -0.019 0.000 2.725 566 E HA 0.000 4.353 4.350 0.006 0.000 0.291 566 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 566 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 566 E HN 0.000 nan 8.360 nan 0.000 0.440