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 1dqs_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPTKISILGR ESIIADFGLW RNYVAKDLIS DCSSTTYVLV TDTNIGSIYT DATA SEQUENCE PSFEEAFRKR AAEITPSPRL LIYNRPPGEV SKSRQTKADI EDWMLSQNPP DATA SEQUENCE CGRDTVVIAL GGGVIGDLTG FVASTYMRGV RYVQVPTTLL AMVDSSIGGK DATA SEQUENCE TAIDTPLGKN LIGAIWQPTK IYIDLEFLET LPVREFINGM AEVIKTAAIS DATA SEQUENCE SEEEFTALEE NAETILKAVR RXXXXXXXXX XXTEEILKAR ILASARHKAY DATA SEQUENCE VVSADEREGG LRNLLNWGHS IGHAIEAILT PQILHGECVA IGMVKEAELA DATA SEQUENCE RHLGILKGVA VSRIVKCLAA YGLPTSLKDA RIRKLTAGKH CSVDQLMFNM DATA SEQUENCE ALDKKNDGPK KKIVLLSAIG TPYETRASVV ANEDIRVVLA P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.528 175.510 0.030 0.000 1.280 3 N CA 0.000 53.088 53.050 0.063 0.000 0.885 3 N CB 0.000 38.528 38.487 0.069 0.000 1.341 4 P HA 0.312 nan 4.420 nan 0.000 0.272 4 P C -0.294 176.989 177.300 -0.029 0.000 1.240 4 P CA -0.059 63.004 63.100 -0.062 0.000 0.791 4 P CB -0.003 31.557 31.700 -0.233 0.000 0.978 5 T N 1.817 116.359 114.554 -0.019 0.000 2.901 5 T HA 0.202 4.551 4.350 -0.000 0.000 0.301 5 T C 0.277 174.970 174.700 -0.012 0.000 1.012 5 T CA -0.068 62.029 62.100 -0.004 0.000 1.135 5 T CB 0.279 69.151 68.868 0.005 0.000 0.936 5 T HN 0.270 nan 8.240 nan 0.000 0.539 6 K N 2.580 122.979 120.400 -0.002 0.000 2.259 6 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 6 K C -0.768 175.829 176.600 -0.004 0.000 0.936 6 K CA -0.709 55.575 56.287 -0.005 0.000 0.810 6 K CB 2.044 34.548 32.500 0.007 0.000 1.143 6 K HN 0.473 nan 8.250 nan 0.000 0.427 7 I N 1.091 121.654 120.570 -0.012 0.000 2.436 7 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 7 I C -0.053 176.054 176.117 -0.016 0.000 1.010 7 I CA -0.672 60.623 61.300 -0.008 0.000 1.098 7 I CB 2.106 40.103 38.000 -0.005 0.000 1.266 7 I HN 0.493 nan 8.210 nan 0.000 0.434 8 S N 6.864 122.559 115.700 -0.009 0.000 2.565 8 S HA 0.635 5.104 4.470 -0.000 0.000 0.276 8 S C -0.609 173.980 174.600 -0.018 0.000 1.326 8 S CA -0.259 57.932 58.200 -0.015 0.000 1.045 8 S CB 0.580 63.776 63.200 -0.006 0.000 0.918 8 S HN 0.538 nan 8.310 nan 0.000 0.505 9 I N 4.810 125.361 120.570 -0.031 0.000 2.644 9 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 9 I C -0.537 175.553 176.117 -0.045 0.000 1.180 9 I CA -0.905 60.373 61.300 -0.037 0.000 1.040 9 I CB 1.055 39.026 38.000 -0.049 0.000 1.255 9 I HN 0.871 nan 8.210 nan 0.000 0.422 10 L N 7.917 129.116 121.223 -0.040 0.000 3.678 10 L HA -0.260 4.080 4.340 -0.000 0.000 0.425 10 L C 1.041 177.888 176.870 -0.037 0.000 1.240 10 L CA 0.977 55.792 54.840 -0.042 0.000 0.876 10 L CB -1.749 40.276 42.059 -0.056 0.000 1.766 10 L HN 1.153 nan 8.230 nan 0.000 0.917 11 G N -2.513 106.271 108.800 -0.027 0.000 2.159 11 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.256 11 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.256 11 G C 0.087 174.972 174.900 -0.024 0.000 0.977 11 G CA 0.593 45.680 45.100 -0.022 0.000 0.652 11 G HN 1.130 nan 8.290 nan 0.000 0.531 12 R N -0.075 120.406 120.500 -0.032 0.000 2.771 12 R HA 0.816 5.156 4.340 -0.000 0.000 0.274 12 R C -0.069 176.210 176.300 -0.035 0.000 0.987 12 R CA -0.052 56.028 56.100 -0.033 0.000 0.908 12 R CB 0.685 30.956 30.300 -0.047 0.000 1.213 12 R HN 0.375 nan 8.270 nan 0.000 0.468 13 E N 1.428 121.612 120.200 -0.026 0.000 2.261 13 E HA 0.142 4.492 4.350 -0.000 0.000 0.308 13 E C 0.010 176.584 176.600 -0.044 0.000 1.400 13 E CA -0.139 56.246 56.400 -0.025 0.000 1.542 13 E CB 0.313 30.010 29.700 -0.005 0.000 1.369 13 E HN 0.657 nan 8.360 nan 0.000 0.493 14 S N 0.548 116.205 115.700 -0.073 0.000 2.461 14 S HA 0.031 4.500 4.470 -0.000 0.000 0.228 14 S C 0.931 175.439 174.600 -0.153 0.000 1.005 14 S CA 0.395 58.523 58.200 -0.120 0.000 0.942 14 S CB 0.173 63.292 63.200 -0.134 0.000 0.776 14 S HN 0.358 nan 8.310 nan 0.000 0.514 15 I N 2.070 122.577 120.570 -0.105 0.000 2.342 15 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 15 I C -0.711 175.362 176.117 -0.073 0.000 1.010 15 I CA -0.083 61.158 61.300 -0.098 0.000 1.308 15 I CB 0.967 38.930 38.000 -0.061 0.000 1.400 15 I HN 0.026 nan 8.210 nan 0.000 0.488 16 I N 6.160 126.683 120.570 -0.078 0.000 2.478 16 I HA 0.594 4.764 4.170 -0.000 0.000 0.287 16 I C -0.369 175.739 176.117 -0.016 0.000 1.042 16 I CA -0.382 60.890 61.300 -0.047 0.000 1.067 16 I CB 1.921 39.902 38.000 -0.032 0.000 1.233 16 I HN 0.596 nan 8.210 nan 0.000 0.431 17 A N 4.308 127.112 122.820 -0.027 0.000 2.356 17 A HA 0.878 5.197 4.320 -0.000 0.000 0.310 17 A C -1.335 176.245 177.584 -0.006 0.000 1.075 17 A CA -0.322 51.716 52.037 0.003 0.000 0.746 17 A CB 1.573 20.585 19.000 0.020 0.000 1.221 17 A HN 0.648 nan 8.150 nan 0.000 0.443 18 D N 0.380 120.791 120.400 0.018 0.000 2.751 18 D HA 0.281 4.920 4.640 -0.000 0.000 0.236 18 D C -1.504 174.857 176.300 0.102 0.000 1.196 18 D CA -0.310 53.720 54.000 0.050 0.000 0.741 18 D CB 0.785 41.580 40.800 -0.007 0.000 1.474 18 D HN 0.350 nan 8.370 nan 0.000 0.452 19 F N 2.518 122.468 119.950 -0.000 0.000 2.495 19 F HA 0.441 4.968 4.527 -0.001 0.000 0.365 19 F C 1.581 177.379 175.800 -0.004 0.000 1.090 19 F CA 1.733 59.732 58.000 -0.002 0.000 1.235 19 F CB 0.600 39.603 39.000 0.006 0.000 1.119 19 F HN 0.571 nan 8.300 nan 0.000 0.562 20 G N 5.066 113.695 108.800 -0.286 0.000 2.176 20 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.232 20 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.232 20 G C 1.060 175.952 174.900 -0.014 0.000 0.986 20 G CA 0.223 45.254 45.100 -0.115 0.000 0.643 20 G HN 0.710 nan 8.290 nan 0.000 0.522 21 L N -0.652 120.572 121.223 0.001 0.000 2.043 21 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 21 L C 2.624 179.586 176.870 0.153 0.000 1.075 21 L CA 2.425 57.312 54.840 0.080 0.000 0.752 21 L CB -0.368 41.732 42.059 0.069 0.000 0.891 21 L HN 0.628 nan 8.230 nan 0.000 0.432 22 W N 1.281 122.519 121.300 -0.104 0.000 2.350 22 W HA -0.211 4.449 4.660 0.000 0.000 0.289 22 W C 2.422 178.972 176.519 0.052 0.000 1.215 22 W CA 1.245 58.565 57.345 -0.041 0.000 1.236 22 W CB -0.010 29.349 29.460 -0.167 0.000 1.130 22 W HN 0.161 nan 8.180 nan 0.000 0.541 23 R N -0.416 120.106 120.500 0.037 0.000 2.127 23 R HA -0.017 4.323 4.340 -0.000 0.000 0.217 23 R C 1.340 177.618 176.300 -0.037 0.000 1.074 23 R CA 1.498 57.576 56.100 -0.037 0.000 0.991 23 R CB -0.368 29.938 30.300 0.010 0.000 0.895 23 R HN 0.297 nan 8.270 nan 0.000 0.450 24 N N -1.721 116.995 118.700 0.026 0.000 2.210 24 N HA 0.023 4.762 4.740 -0.000 0.000 0.203 24 N C 0.427 175.995 175.510 0.097 0.000 1.175 24 N CA 0.065 53.144 53.050 0.047 0.000 0.894 24 N CB 0.604 39.144 38.487 0.089 0.000 1.041 24 N HN 0.081 nan 8.380 nan 0.000 0.506 25 Y N 0.054 120.329 120.300 -0.042 0.000 2.723 25 Y HA 0.240 4.790 4.550 -0.000 0.000 0.272 25 Y C 1.741 177.594 175.900 -0.080 0.000 1.142 25 Y CA 0.065 58.146 58.100 -0.031 0.000 1.217 25 Y CB 0.133 38.606 38.460 0.023 0.000 1.391 25 Y HN -0.254 nan 8.280 nan 0.000 0.479 26 V N 1.198 121.156 119.914 0.073 0.000 2.255 26 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 26 V C 2.622 178.687 176.094 -0.049 0.000 1.051 26 V CA 2.287 64.494 62.300 -0.156 0.000 1.018 26 V CB -1.559 30.133 31.823 -0.217 0.000 0.641 26 V HN 0.509 nan 8.190 nan 0.000 0.445 27 A N 0.156 122.963 122.820 -0.022 0.000 1.873 27 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 27 A C 2.500 179.965 177.584 -0.199 0.000 1.193 27 A CA 2.883 54.833 52.037 -0.146 0.000 0.629 27 A CB -0.723 18.010 19.000 -0.445 0.000 0.826 27 A HN 0.416 nan 8.150 nan 0.000 0.447 28 K N -0.337 119.931 120.400 -0.221 0.000 2.097 28 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 28 K C 1.802 178.294 176.600 -0.182 0.000 1.049 28 K CA 2.074 58.227 56.287 -0.224 0.000 0.933 28 K CB -0.908 31.448 32.500 -0.240 0.000 0.717 28 K HN 0.676 nan 8.250 nan 0.000 0.442 29 D N -0.304 119.981 120.400 -0.193 0.000 2.144 29 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 29 D C 1.968 178.325 176.300 0.095 0.000 0.978 29 D CA 1.292 55.245 54.000 -0.078 0.000 0.833 29 D CB -0.058 40.753 40.800 0.019 0.000 0.961 29 D HN 0.378 nan 8.370 nan 0.000 0.470 30 L N 0.085 121.380 121.223 0.120 0.000 2.056 30 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 30 L C 2.233 179.206 176.870 0.172 0.000 1.078 30 L CA 0.370 55.344 54.840 0.223 0.000 0.749 30 L CB -0.279 41.920 42.059 0.234 0.000 0.901 30 L HN 0.181 nan 8.230 nan 0.000 0.433 31 I N 0.001 120.571 120.570 0.000 0.000 2.226 31 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 31 I C 2.796 178.940 176.117 0.045 0.000 1.100 31 I CA 1.995 63.291 61.300 -0.007 0.000 1.374 31 I CB -1.142 36.750 38.000 -0.179 0.000 1.057 31 I HN 0.373 nan 8.210 nan 0.000 0.413 32 S N -0.085 115.624 115.700 0.014 0.000 2.388 32 S HA -0.063 4.407 4.470 -0.000 0.000 0.223 32 S C 1.467 176.101 174.600 0.056 0.000 1.034 32 S CA 0.797 59.008 58.200 0.019 0.000 0.963 32 S CB -0.155 63.035 63.200 -0.018 0.000 0.827 32 S HN 0.304 nan 8.310 nan 0.000 0.481 33 D N 0.125 120.576 120.400 0.085 0.000 2.366 33 D HA 0.250 4.890 4.640 -0.000 0.000 0.205 33 D C -0.130 176.244 176.300 0.123 0.000 1.022 33 D CA 0.227 54.284 54.000 0.095 0.000 0.868 33 D CB 0.399 41.260 40.800 0.101 0.000 0.953 33 D HN 0.398 nan 8.370 nan 0.000 0.514 34 C N 1.115 120.525 119.300 0.184 0.000 3.401 34 C HA 0.409 4.868 4.460 -0.000 0.000 0.204 34 C C 0.497 175.639 174.990 0.253 0.000 1.522 34 C CA -1.328 57.816 59.018 0.210 0.000 1.409 34 C CB -1.002 26.908 27.740 0.284 0.000 1.967 34 C HN 0.060 nan 8.230 nan 0.000 0.496 35 S N 1.747 117.551 115.700 0.173 0.000 2.537 35 S HA 0.451 4.921 4.470 -0.000 0.000 0.286 35 S C 0.103 174.756 174.600 0.089 0.000 1.299 35 S CA 0.689 58.992 58.200 0.172 0.000 1.067 35 S CB 0.416 63.678 63.200 0.103 0.000 0.864 35 S HN 0.813 nan 8.310 nan 0.000 0.494 36 S N 1.891 117.636 115.700 0.075 0.000 2.611 36 S HA 0.473 4.943 4.470 -0.000 0.000 0.268 36 S C 0.794 175.388 174.600 -0.011 0.000 1.156 36 S CA 0.033 58.175 58.200 -0.097 0.000 0.817 36 S CB 0.839 63.764 63.200 -0.459 0.000 1.122 36 S HN 0.915 nan 8.310 nan 0.000 0.466 37 T N -0.693 113.847 114.554 -0.024 0.000 3.054 37 T HA 0.268 4.618 4.350 -0.000 0.000 0.259 37 T C 0.471 175.209 174.700 0.062 0.000 1.092 37 T CA 0.595 62.727 62.100 0.053 0.000 1.121 37 T CB -0.225 68.664 68.868 0.036 0.000 0.912 37 T HN 0.514 nan 8.240 nan 0.000 0.489 38 T N 1.704 116.198 114.554 -0.099 0.000 2.949 38 T HA 0.521 4.870 4.350 -0.000 0.000 0.300 38 T C -1.833 172.729 174.700 -0.229 0.000 0.988 38 T CA -0.554 61.508 62.100 -0.063 0.000 0.993 38 T CB 0.951 69.784 68.868 -0.059 0.000 0.984 38 T HN 0.208 nan 8.240 nan 0.000 0.442 39 Y N 1.525 121.870 120.300 0.074 0.000 2.335 39 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 39 Y C -0.023 175.903 175.900 0.044 0.000 0.977 39 Y CA -1.023 57.119 58.100 0.070 0.000 1.114 39 Y CB 1.485 39.974 38.460 0.047 0.000 1.182 39 Y HN 0.311 nan 8.280 nan 0.000 0.463 40 V N 5.877 125.908 119.914 0.195 0.000 2.334 40 V HA 0.304 4.423 4.120 -0.000 0.000 0.281 40 V C -0.521 175.700 176.094 0.212 0.000 1.016 40 V CA -0.821 61.605 62.300 0.210 0.000 0.832 40 V CB 1.489 33.411 31.823 0.164 0.000 0.999 40 V HN 0.634 nan 8.190 nan 0.000 0.439 41 L N 6.613 127.963 121.223 0.212 0.000 2.275 41 L HA 0.667 5.006 4.340 -0.000 0.000 0.288 41 L C -0.733 176.209 176.870 0.120 0.000 1.046 41 L CA -0.223 54.713 54.840 0.160 0.000 0.805 41 L CB 1.441 43.599 42.059 0.164 0.000 1.193 41 L HN 0.429 nan 8.230 nan 0.000 0.426 42 V N 4.595 124.553 119.914 0.073 0.000 2.448 42 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 42 V C 0.070 176.170 176.094 0.011 0.000 1.025 42 V CA -0.280 62.044 62.300 0.040 0.000 0.859 42 V CB 1.526 33.342 31.823 -0.011 0.000 0.988 42 V HN 0.894 nan 8.190 nan 0.000 0.431 43 T N 2.482 117.046 114.554 0.016 0.000 2.647 43 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 43 T C -1.952 172.741 174.700 -0.010 0.000 1.126 43 T CA -0.457 61.629 62.100 -0.024 0.000 1.040 43 T CB 1.962 70.810 68.868 -0.033 0.000 1.472 43 T HN 0.913 nan 8.240 nan 0.000 0.500 44 D N -0.976 119.409 120.400 -0.026 0.000 2.350 44 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 44 D C 1.377 177.663 176.300 -0.022 0.000 0.989 44 D CA -0.031 53.956 54.000 -0.021 0.000 0.921 44 D CB 1.016 41.803 40.800 -0.021 0.000 1.297 44 D HN 0.555 nan 8.370 nan 0.000 0.490 45 T N -1.082 113.453 114.554 -0.031 0.000 2.897 45 T HA -0.195 4.155 4.350 -0.000 0.000 0.271 45 T C 1.131 175.824 174.700 -0.012 0.000 1.084 45 T CA 0.951 63.033 62.100 -0.030 0.000 1.123 45 T CB -0.447 68.396 68.868 -0.041 0.000 0.865 45 T HN 0.332 nan 8.240 nan 0.000 0.496 46 N N 1.252 119.950 118.700 -0.003 0.000 2.188 46 N HA 0.119 4.858 4.740 -0.000 0.000 0.184 46 N C 1.785 177.311 175.510 0.027 0.000 1.018 46 N CA 1.113 54.169 53.050 0.009 0.000 0.858 46 N CB -0.193 38.303 38.487 0.015 0.000 0.989 46 N HN 0.518 nan 8.380 nan 0.000 0.426 47 I N -0.457 120.139 120.570 0.042 0.000 2.731 47 I HA 0.052 4.221 4.170 -0.000 0.000 0.260 47 I C 2.348 178.539 176.117 0.123 0.000 1.138 47 I CA 0.417 61.785 61.300 0.112 0.000 1.461 47 I CB -0.490 37.543 38.000 0.055 0.000 1.128 47 I HN 0.034 nan 8.210 nan 0.000 0.438 48 G N 1.543 110.381 108.800 0.065 0.000 2.491 48 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.218 48 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.218 48 G C 1.817 176.766 174.900 0.082 0.000 1.180 48 G CA 1.392 46.540 45.100 0.081 0.000 0.774 48 G HN 0.487 nan 8.290 nan 0.000 0.562 49 S N 0.479 116.198 115.700 0.032 0.000 2.419 49 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 49 S C 2.236 176.828 174.600 -0.013 0.000 1.016 49 S CA 1.196 59.406 58.200 0.016 0.000 0.974 49 S CB -0.200 62.999 63.200 -0.003 0.000 0.786 49 S HN 0.147 nan 8.310 nan 0.000 0.492 50 I N 0.381 120.903 120.570 -0.080 0.000 2.233 50 I HA 0.012 4.182 4.170 -0.000 0.000 0.243 50 I C 1.931 177.891 176.117 -0.263 0.000 1.093 50 I CA 1.038 62.169 61.300 -0.280 0.000 1.380 50 I CB -1.676 35.952 38.000 -0.620 0.000 1.067 50 I HN 0.285 nan 8.210 nan 0.000 0.413 51 Y N 0.377 120.788 120.300 0.185 0.000 2.462 51 Y HA 0.023 4.573 4.550 -0.001 0.000 0.253 51 Y C 2.600 178.788 175.900 0.480 0.000 1.095 51 Y CA 0.773 59.078 58.100 0.341 0.000 1.283 51 Y CB -0.660 37.981 38.460 0.302 0.000 1.138 51 Y HN 0.215 nan 8.280 nan 0.000 0.522 52 T N -2.538 112.281 114.554 0.442 0.000 2.896 52 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 52 T C -0.591 174.314 174.700 0.343 0.000 1.050 52 T CA 0.535 62.901 62.100 0.444 0.000 1.140 52 T CB -1.206 67.848 68.868 0.311 0.000 0.877 52 T HN 0.026 nan 8.240 nan 0.000 0.457 53 P HA -0.162 nan 4.420 nan 0.000 0.215 53 P C 2.195 179.577 177.300 0.137 0.000 1.157 53 P CA 2.045 65.234 63.100 0.148 0.000 0.874 53 P CB -0.316 31.443 31.700 0.099 0.000 0.790 54 S N -1.540 114.260 115.700 0.167 0.000 2.368 54 S HA -0.209 4.260 4.470 -0.000 0.000 0.225 54 S C 1.948 176.561 174.600 0.023 0.000 1.030 54 S CA 1.026 59.285 58.200 0.098 0.000 0.999 54 S CB -1.778 61.501 63.200 0.133 0.000 0.844 54 S HN 0.053 nan 8.310 nan 0.000 0.459 55 F N 2.515 122.415 119.950 -0.083 0.000 2.206 55 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 55 F C 2.367 178.107 175.800 -0.099 0.000 1.090 55 F CA 1.402 59.232 58.000 -0.282 0.000 1.323 55 F CB -0.402 38.354 39.000 -0.407 0.000 1.028 55 F HN 0.202 nan 8.300 nan 0.000 0.492 56 E N -0.143 120.076 120.200 0.031 0.000 2.070 56 E HA -0.322 4.028 4.350 -0.000 0.000 0.197 56 E C 2.046 178.601 176.600 -0.075 0.000 1.004 56 E CA 1.745 58.137 56.400 -0.014 0.000 0.805 56 E CB -0.230 29.510 29.700 0.066 0.000 0.744 56 E HN 0.390 nan 8.360 nan 0.000 0.451 57 E N 0.474 120.628 120.200 -0.077 0.000 2.072 57 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 57 E C 1.797 178.296 176.600 -0.169 0.000 0.985 57 E CA 1.243 57.590 56.400 -0.088 0.000 0.801 57 E CB -0.169 29.496 29.700 -0.058 0.000 0.750 57 E HN 0.245 nan 8.360 nan 0.000 0.452 58 A N -0.141 122.514 122.820 -0.275 0.000 1.933 58 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 58 A C 2.167 179.494 177.584 -0.428 0.000 1.175 58 A CA 1.374 53.199 52.037 -0.353 0.000 0.628 58 A CB -0.928 17.793 19.000 -0.466 0.000 0.814 58 A HN 0.460 nan 8.150 nan 0.000 0.444 59 F N 0.483 120.006 119.950 -0.712 0.000 2.075 59 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 59 F C 2.399 177.992 175.800 -0.346 0.000 1.113 59 F CA 2.114 59.735 58.000 -0.633 0.000 1.218 59 F CB -0.264 38.328 39.000 -0.680 0.000 0.984 59 F HN 0.210 nan 8.300 nan 0.000 0.472 60 R N 0.729 121.160 120.500 -0.115 0.000 2.091 60 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 60 R C 2.502 178.673 176.300 -0.214 0.000 1.136 60 R CA 2.328 58.357 56.100 -0.118 0.000 0.959 60 R CB -0.535 29.751 30.300 -0.024 0.000 0.856 60 R HN 0.322 nan 8.270 nan 0.000 0.437 61 K N 0.284 120.558 120.400 -0.210 0.000 2.009 61 K HA -0.163 4.156 4.320 -0.000 0.000 0.210 61 K C 2.477 178.932 176.600 -0.242 0.000 1.049 61 K CA 2.130 58.302 56.287 -0.192 0.000 0.929 61 K CB -1.576 30.823 32.500 -0.169 0.000 0.714 61 K HN 0.565 nan 8.250 nan 0.000 0.440 62 R N 0.264 120.563 120.500 -0.335 0.000 2.152 62 R HA 0.356 4.696 4.340 -0.000 0.000 0.232 62 R C 2.529 178.606 176.300 -0.371 0.000 1.117 62 R CA 1.819 57.709 56.100 -0.348 0.000 0.981 62 R CB -1.185 28.858 30.300 -0.427 0.000 0.870 62 R HN 0.895 nan 8.270 nan 0.000 0.451 63 A N -0.073 122.460 122.820 -0.478 0.000 2.307 63 A HA 0.601 4.921 4.320 -0.000 0.000 0.218 63 A C 2.474 179.926 177.584 -0.221 0.000 1.228 63 A CA 0.749 52.546 52.037 -0.401 0.000 0.857 63 A CB -0.338 18.312 19.000 -0.584 0.000 0.897 63 A HN 0.760 nan 8.150 nan 0.000 0.495 64 A N -0.023 122.686 122.820 -0.186 0.000 1.940 64 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 64 A C 1.950 179.482 177.584 -0.086 0.000 1.176 64 A CA 2.117 54.084 52.037 -0.118 0.000 0.631 64 A CB -0.582 18.355 19.000 -0.105 0.000 0.814 64 A HN 0.778 nan 8.150 nan 0.000 0.446 65 E N -0.359 119.789 120.200 -0.087 0.000 2.489 65 E HA 0.370 4.720 4.350 -0.000 0.000 0.193 65 E C 0.413 176.983 176.600 -0.050 0.000 1.057 65 E CA 0.081 56.445 56.400 -0.061 0.000 0.866 65 E CB -0.407 29.259 29.700 -0.057 0.000 0.916 65 E HN 0.534 nan 8.360 nan 0.000 0.500 66 I N 2.520 123.054 120.570 -0.059 0.000 2.395 66 I HA 0.311 4.480 4.170 -0.000 0.000 0.289 66 I C 0.488 176.596 176.117 -0.015 0.000 1.023 66 I CA -0.338 60.941 61.300 -0.036 0.000 1.350 66 I CB 0.782 38.757 38.000 -0.041 0.000 1.409 66 I HN 0.166 nan 8.210 nan 0.000 0.507 67 T N 4.410 118.963 114.554 -0.002 0.000 2.824 67 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 67 T C -1.920 172.790 174.700 0.017 0.000 0.993 67 T CA -1.296 60.807 62.100 0.006 0.000 0.967 67 T CB 1.744 70.613 68.868 0.002 0.000 0.960 67 T HN 0.443 nan 8.240 nan 0.000 0.441 68 P HA 0.420 nan 4.420 nan 0.000 0.278 68 P C -0.428 176.894 177.300 0.036 0.000 1.258 68 P CA -0.655 62.460 63.100 0.025 0.000 0.811 68 P CB 0.550 32.267 31.700 0.029 0.000 1.063 69 S N 2.007 117.728 115.700 0.035 0.000 2.537 69 S HA 0.193 4.662 4.470 -0.000 0.000 0.286 69 S C -1.683 172.980 174.600 0.104 0.000 1.299 69 S CA -0.519 57.709 58.200 0.048 0.000 1.067 69 S CB -0.655 62.572 63.200 0.045 0.000 0.864 69 S HN 0.466 nan 8.310 nan 0.000 0.494 70 P HA 0.298 nan 4.420 nan 0.000 0.276 70 P C -0.708 176.812 177.300 0.366 0.000 1.252 70 P CA -0.765 62.510 63.100 0.293 0.000 0.802 70 P CB 0.631 32.609 31.700 0.465 0.000 1.035 71 R N 0.671 121.371 120.500 0.334 0.000 2.664 71 R HA 0.737 5.077 4.340 -0.000 0.000 0.286 71 R C -1.088 175.303 176.300 0.152 0.000 0.967 71 R CA -1.154 55.085 56.100 0.232 0.000 0.933 71 R CB 0.865 31.237 30.300 0.120 0.000 1.146 71 R HN 0.313 nan 8.270 nan 0.000 0.468 72 L N 3.318 124.506 121.223 -0.058 0.000 2.305 72 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 72 L C -1.562 175.304 176.870 -0.005 0.000 1.013 72 L CA -0.615 54.077 54.840 -0.246 0.000 0.819 72 L CB 1.522 43.142 42.059 -0.731 0.000 1.227 72 L HN 0.679 nan 8.230 nan 0.000 0.417 73 L N 6.147 127.434 121.223 0.106 0.000 2.346 73 L HA 0.620 4.960 4.340 -0.000 0.000 0.274 73 L C -0.734 176.354 176.870 0.363 0.000 1.007 73 L CA -0.584 54.404 54.840 0.245 0.000 0.818 73 L CB 2.034 44.224 42.059 0.218 0.000 1.284 73 L HN 0.549 nan 8.230 nan 0.000 0.424 74 I N 1.915 122.704 120.570 0.366 0.000 2.569 74 I HA 0.376 4.546 4.170 -0.000 0.000 0.296 74 I C -1.403 174.720 176.117 0.010 0.000 1.028 74 I CA -0.713 60.712 61.300 0.208 0.000 1.082 74 I CB 2.301 40.381 38.000 0.133 0.000 1.264 74 I HN 0.413 nan 8.210 nan 0.000 0.429 75 Y N 4.872 124.993 120.300 -0.298 0.000 2.338 75 Y HA 0.456 5.005 4.550 -0.001 0.000 0.333 75 Y C -1.075 174.638 175.900 -0.312 0.000 0.968 75 Y CA -0.878 56.857 58.100 -0.609 0.000 1.123 75 Y CB 1.472 39.355 38.460 -0.962 0.000 1.165 75 Y HN 0.524 nan 8.280 nan 0.000 0.452 76 N N 4.661 123.076 118.700 -0.475 0.000 2.469 76 N HA 0.613 5.353 4.740 -0.000 0.000 0.253 76 N C -0.285 175.066 175.510 -0.265 0.000 0.970 76 N CA -0.551 52.355 53.050 -0.241 0.000 0.940 76 N CB 1.002 39.374 38.487 -0.191 0.000 1.128 76 N HN 0.788 nan 8.380 nan 0.000 0.503 77 R N 2.215 122.705 120.500 -0.017 0.000 2.549 77 R HA 0.562 4.902 4.340 -0.000 0.000 0.267 77 R C -2.690 173.602 176.300 -0.012 0.000 1.045 77 R CA -1.669 54.459 56.100 0.047 0.000 1.115 77 R CB -0.813 29.570 30.300 0.138 0.000 1.121 77 R HN 0.333 nan 8.270 nan 0.000 0.543 78 P HA 0.192 nan 4.420 nan 0.000 0.269 78 P C -2.472 174.824 177.300 -0.006 0.000 1.209 78 P CA -1.035 62.057 63.100 -0.014 0.000 0.776 78 P CB 0.408 32.104 31.700 -0.007 0.000 0.876 79 P HA 0.385 nan 4.420 nan 0.000 0.281 79 P C 0.121 177.419 177.300 -0.004 0.000 1.249 79 P CA 0.366 63.462 63.100 -0.008 0.000 0.810 79 P CB 0.709 32.405 31.700 -0.007 0.000 1.008 80 G N 1.289 110.086 108.800 -0.005 0.000 2.712 80 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.683 80 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.683 80 G C 0.644 175.542 174.900 -0.002 0.000 1.320 80 G CA 0.131 45.230 45.100 -0.001 0.000 0.847 80 G HN 0.478 nan 8.290 nan 0.000 0.553 81 E N -0.872 119.328 120.200 0.001 0.000 2.219 81 E HA -0.082 4.267 4.350 -0.000 0.000 0.198 81 E C 2.566 179.165 176.600 -0.001 0.000 0.998 81 E CA 2.026 58.425 56.400 -0.002 0.000 0.818 81 E CB -0.103 29.600 29.700 0.005 0.000 0.741 81 E HN 1.219 nan 8.360 nan 0.000 0.477 82 V N -0.389 119.526 119.914 0.002 0.000 2.568 82 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 82 V C 1.768 177.865 176.094 0.004 0.000 1.072 82 V CA 2.273 64.575 62.300 0.003 0.000 1.084 82 V CB -0.282 31.543 31.823 0.004 0.000 0.676 82 V HN 0.288 nan 8.190 nan 0.000 0.469 83 S N -0.997 114.705 115.700 0.003 0.000 2.527 83 S HA 0.077 4.546 4.470 -0.000 0.000 0.222 83 S C 1.057 175.659 174.600 0.003 0.000 0.985 83 S CA 0.235 58.439 58.200 0.006 0.000 0.921 83 S CB -0.141 63.063 63.200 0.008 0.000 0.772 83 S HN 0.560 nan 8.310 nan 0.000 0.529 84 K N 3.190 123.590 120.400 0.000 0.000 2.307 84 K HA 0.172 4.491 4.320 -0.000 0.000 0.240 84 K C -0.356 176.251 176.600 0.012 0.000 1.214 84 K CA -0.260 56.030 56.287 0.004 0.000 1.149 84 K CB 0.051 32.544 32.500 -0.012 0.000 1.668 84 K HN 0.321 nan 8.250 nan 0.000 0.314 85 S N -0.537 115.174 115.700 0.019 0.000 2.588 85 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 85 S C 0.721 175.336 174.600 0.025 0.000 1.130 85 S CA -1.114 57.098 58.200 0.021 0.000 0.855 85 S CB 1.904 65.111 63.200 0.012 0.000 1.116 85 S HN 0.406 nan 8.310 nan 0.000 0.472 86 R N 0.237 120.753 120.500 0.026 0.000 2.103 86 R HA -0.169 4.170 4.340 -0.000 0.000 0.242 86 R C 2.278 178.575 176.300 -0.005 0.000 1.142 86 R CA 2.043 58.152 56.100 0.015 0.000 0.960 86 R CB -0.498 29.811 30.300 0.015 0.000 0.858 86 R HN 0.772 nan 8.270 nan 0.000 0.439 87 Q N 0.322 120.123 119.800 0.002 0.000 2.050 87 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 87 Q C 1.759 177.759 176.000 -0.001 0.000 0.980 87 Q CA 2.295 58.099 55.803 0.002 0.000 0.840 87 Q CB -0.341 28.403 28.738 0.010 0.000 0.898 87 Q HN 0.197 nan 8.270 nan 0.000 0.424 88 T N 0.540 115.093 114.554 -0.002 0.000 2.867 88 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 88 T C 1.555 176.218 174.700 -0.062 0.000 1.057 88 T CA 1.377 63.471 62.100 -0.010 0.000 1.136 88 T CB -0.209 68.661 68.868 0.002 0.000 0.874 88 T HN 0.389 nan 8.240 nan 0.000 0.466 89 K N 1.303 121.664 120.400 -0.064 0.000 2.026 89 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 89 K C 2.510 179.045 176.600 -0.109 0.000 1.048 89 K CA 1.335 57.553 56.287 -0.115 0.000 0.929 89 K CB -0.366 32.053 32.500 -0.135 0.000 0.713 89 K HN 0.257 nan 8.250 nan 0.000 0.439 90 A N 1.446 124.223 122.820 -0.071 0.000 1.940 90 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 90 A C 1.673 179.253 177.584 -0.007 0.000 1.176 90 A CA 2.061 54.072 52.037 -0.042 0.000 0.631 90 A CB -0.610 18.373 19.000 -0.028 0.000 0.814 90 A HN 0.440 nan 8.150 nan 0.000 0.446 91 D N 0.001 120.401 120.400 0.001 0.000 2.117 91 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 91 D C 1.850 178.170 176.300 0.034 0.000 0.987 91 D CA 1.133 55.167 54.000 0.056 0.000 0.829 91 D CB -0.330 40.527 40.800 0.095 0.000 0.961 91 D HN 0.536 nan 8.370 nan 0.000 0.460 92 I N 0.974 121.439 120.570 -0.175 0.000 2.252 92 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 92 I C 2.220 178.341 176.117 0.007 0.000 1.102 92 I CA 1.058 62.146 61.300 -0.355 0.000 1.385 92 I CB -0.169 37.486 38.000 -0.575 0.000 1.064 92 I HN -0.034 nan 8.210 nan 0.000 0.414 93 E N 0.748 120.959 120.200 0.019 0.000 2.077 93 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 93 E C 1.718 178.425 176.600 0.178 0.000 0.989 93 E CA 1.443 57.926 56.400 0.140 0.000 0.800 93 E CB -0.065 29.677 29.700 0.071 0.000 0.746 93 E HN 0.422 nan 8.360 nan 0.000 0.452 94 D N -0.185 120.293 120.400 0.130 0.000 2.144 94 D HA -0.163 4.476 4.640 -0.000 0.000 0.199 94 D C 1.422 177.836 176.300 0.190 0.000 0.984 94 D CA 0.693 54.771 54.000 0.131 0.000 0.834 94 D CB -0.368 40.498 40.800 0.108 0.000 0.955 94 D HN 0.295 nan 8.370 nan 0.000 0.465 95 W N 1.071 122.406 121.300 0.059 0.000 2.358 95 W HA -0.135 4.525 4.660 0.000 0.000 0.303 95 W C 2.225 178.785 176.519 0.069 0.000 1.208 95 W CA 1.293 58.693 57.345 0.093 0.000 1.274 95 W CB -0.242 29.337 29.460 0.198 0.000 1.138 95 W HN -0.139 nan 8.180 nan 0.000 0.515 96 M N 0.149 119.811 119.600 0.105 0.000 2.117 96 M HA -0.227 4.252 4.480 -0.000 0.000 0.262 96 M C 2.074 178.337 176.300 -0.061 0.000 1.065 96 M CA 1.741 56.952 55.300 -0.148 0.000 1.114 96 M CB -0.833 31.694 32.600 -0.122 0.000 1.361 96 M HN 0.035 nan 8.290 nan 0.000 0.408 97 L N -1.027 120.250 121.223 0.090 0.000 2.291 97 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 97 L C 2.134 178.989 176.870 -0.025 0.000 1.120 97 L CA 0.570 55.449 54.840 0.066 0.000 0.799 97 L CB -0.324 41.764 42.059 0.048 0.000 0.925 97 L HN 0.183 nan 8.230 nan 0.000 0.446 98 S N -1.352 114.307 115.700 -0.068 0.000 2.558 98 S HA 0.043 4.513 4.470 -0.000 0.000 0.217 98 S C 0.796 175.305 174.600 -0.153 0.000 0.975 98 S CA -0.065 58.084 58.200 -0.084 0.000 0.912 98 S CB -0.020 63.153 63.200 -0.045 0.000 0.776 98 S HN 0.288 nan 8.310 nan 0.000 0.526 99 Q N 1.953 121.605 119.800 -0.246 0.000 2.524 99 Q HA 0.123 4.463 4.340 -0.000 0.000 0.246 99 Q C 0.016 175.936 176.000 -0.132 0.000 1.063 99 Q CA 0.392 56.042 55.803 -0.255 0.000 0.945 99 Q CB 0.177 28.712 28.738 -0.338 0.000 1.292 99 Q HN 0.359 nan 8.270 nan 0.000 0.518 100 N N 1.638 120.276 118.700 -0.103 0.000 2.626 100 N HA 0.282 5.022 4.740 -0.000 0.000 0.249 100 N C -2.259 173.225 175.510 -0.043 0.000 1.021 100 N CA -1.129 51.886 53.050 -0.058 0.000 0.886 100 N CB 1.057 39.519 38.487 -0.040 0.000 1.149 100 N HN 0.333 nan 8.380 nan 0.000 0.517 101 P HA 0.482 nan 4.420 nan 0.000 0.279 101 P C -2.929 174.340 177.300 -0.053 0.000 1.276 101 P CA -1.351 61.728 63.100 -0.036 0.000 0.801 101 P CB 0.264 31.953 31.700 -0.019 0.000 1.127 102 P HA 0.049 nan 4.420 nan 0.000 0.269 102 P C -0.253 177.038 177.300 -0.015 0.000 1.215 102 P CA -0.106 62.972 63.100 -0.035 0.000 0.780 102 P CB 0.199 31.895 31.700 -0.007 0.000 0.898 103 C N 2.776 122.068 119.300 -0.013 0.000 2.653 103 C HA 0.467 4.926 4.460 -0.000 0.000 0.421 103 C C 1.445 176.532 174.990 0.162 0.000 1.334 103 C CA 0.510 59.531 59.018 0.005 0.000 1.885 103 C CB -0.700 26.962 27.740 -0.130 0.000 2.645 103 C HN 0.699 nan 8.230 nan 0.000 0.601 104 G N 2.095 110.967 108.800 0.120 0.000 3.107 104 G HA2 0.388 4.348 3.960 -0.000 0.000 0.232 104 G HA3 0.388 4.348 3.960 -0.000 0.000 0.232 104 G C 0.582 175.581 174.900 0.165 0.000 1.339 104 G CA -0.600 44.589 45.100 0.148 0.000 1.033 104 G HN 0.689 nan 8.290 nan 0.000 0.567 105 R N -0.122 120.446 120.500 0.112 0.000 2.241 105 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 105 R C 1.747 178.100 176.300 0.088 0.000 1.101 105 R CA 1.414 57.581 56.100 0.113 0.000 0.995 105 R CB 0.066 30.413 30.300 0.077 0.000 0.870 105 R HN 0.642 nan 8.270 nan 0.000 0.463 106 D N -0.375 120.056 120.400 0.050 0.000 2.363 106 D HA -0.060 4.579 4.640 -0.000 0.000 0.220 106 D C 0.009 176.295 176.300 -0.023 0.000 0.994 106 D CA 0.317 54.328 54.000 0.017 0.000 0.890 106 D CB -0.227 40.572 40.800 -0.002 0.000 0.906 106 D HN -0.182 nan 8.370 nan 0.000 0.530 107 T N 0.568 115.113 114.554 -0.014 0.000 2.933 107 T HA 0.180 4.530 4.350 -0.000 0.000 0.306 107 T C 0.121 174.791 174.700 -0.050 0.000 1.045 107 T CA -0.155 61.901 62.100 -0.074 0.000 1.143 107 T CB 1.578 70.391 68.868 -0.093 0.000 1.003 107 T HN -0.095 nan 8.240 nan 0.000 0.540 108 V N 4.738 124.583 119.914 -0.115 0.000 2.334 108 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 108 V C 0.160 176.326 176.094 0.121 0.000 1.016 108 V CA -0.738 61.570 62.300 0.013 0.000 0.832 108 V CB 1.482 33.295 31.823 -0.017 0.000 0.999 108 V HN 0.691 nan 8.190 nan 0.000 0.439 109 V N 6.780 126.804 119.914 0.183 0.000 2.465 109 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 109 V C 0.009 176.268 176.094 0.275 0.000 1.045 109 V CA -0.336 62.081 62.300 0.195 0.000 0.938 109 V CB 1.660 33.569 31.823 0.143 0.000 0.986 109 V HN 0.666 nan 8.190 nan 0.000 0.467 110 I N 4.092 124.804 120.570 0.238 0.000 2.355 110 I HA 0.533 4.702 4.170 -0.000 0.000 0.288 110 I C 0.471 176.674 176.117 0.143 0.000 0.999 110 I CA -0.438 60.995 61.300 0.221 0.000 1.163 110 I CB 1.575 39.702 38.000 0.212 0.000 1.316 110 I HN 0.654 nan 8.210 nan 0.000 0.454 111 A N 7.486 130.392 122.820 0.144 0.000 2.506 111 A HA 0.467 4.787 4.320 -0.000 0.000 0.320 111 A C -0.528 177.017 177.584 -0.064 0.000 1.424 111 A CA -0.319 51.757 52.037 0.065 0.000 1.044 111 A CB 0.002 19.086 19.000 0.139 0.000 1.140 111 A HN 0.645 nan 8.150 nan 0.000 0.538 112 L N 3.749 124.887 121.223 -0.141 0.000 2.287 112 L HA 0.713 5.053 4.340 -0.000 0.000 0.280 112 L C 0.343 177.011 176.870 -0.337 0.000 1.055 112 L CA 1.064 55.696 54.840 -0.346 0.000 0.863 112 L CB 0.240 42.063 42.059 -0.392 0.000 1.245 112 L HN 0.881 nan 8.230 nan 0.000 0.432 113 G N 1.969 110.542 108.800 -0.379 0.000 2.317 113 G HA2 0.414 4.374 3.960 -0.000 0.000 0.293 113 G HA3 0.414 4.374 3.960 -0.000 0.000 0.293 113 G C -0.520 174.230 174.900 -0.249 0.000 1.287 113 G CA -0.315 44.606 45.100 -0.298 0.000 0.850 113 G HN 0.747 nan 8.290 nan 0.000 0.515 114 G N -1.145 107.553 108.800 -0.170 0.000 2.494 114 G HA2 0.509 4.469 3.960 -0.000 0.000 0.270 114 G HA3 0.509 4.469 3.960 -0.000 0.000 0.270 114 G C 1.441 176.291 174.900 -0.083 0.000 1.423 114 G CA 0.647 45.675 45.100 -0.121 0.000 1.055 114 G HN 1.651 nan 8.290 nan 0.000 0.536 115 G N -1.507 107.257 108.800 -0.060 0.000 2.443 115 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.219 115 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.219 115 G C 1.609 176.481 174.900 -0.047 0.000 1.131 115 G CA 1.204 46.274 45.100 -0.049 0.000 0.775 115 G HN 0.379 nan 8.290 nan 0.000 0.547 116 V N 1.403 121.290 119.914 -0.045 0.000 2.261 116 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 116 V C 2.747 178.823 176.094 -0.030 0.000 1.047 116 V CA 1.137 63.415 62.300 -0.036 0.000 1.015 116 V CB -0.289 31.517 31.823 -0.028 0.000 0.642 116 V HN 0.254 nan 8.190 nan 0.000 0.446 117 I N 0.941 121.488 120.570 -0.038 0.000 2.252 117 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 117 I C 2.605 178.711 176.117 -0.020 0.000 1.102 117 I CA 1.915 63.193 61.300 -0.036 0.000 1.385 117 I CB -1.908 36.057 38.000 -0.057 0.000 1.064 117 I HN 0.380 nan 8.210 nan 0.000 0.414 118 G N 0.672 109.462 108.800 -0.016 0.000 2.433 118 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.216 118 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.216 118 G C 1.331 176.255 174.900 0.041 0.000 1.186 118 G CA 0.873 45.993 45.100 0.033 0.000 0.779 118 G HN 0.282 nan 8.290 nan 0.000 0.543 119 D N -0.106 120.300 120.400 0.010 0.000 2.097 119 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 119 D C 2.369 178.684 176.300 0.026 0.000 0.989 119 D CA 0.632 54.635 54.000 0.005 0.000 0.827 119 D CB -0.361 40.420 40.800 -0.032 0.000 0.966 119 D HN 0.229 nan 8.370 nan 0.000 0.456 120 L N 0.452 121.685 121.223 0.016 0.000 1.994 120 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 120 L C 2.096 178.958 176.870 -0.013 0.000 1.071 120 L CA 1.835 56.690 54.840 0.024 0.000 0.745 120 L CB -0.995 41.057 42.059 -0.011 0.000 0.892 120 L HN -0.039 nan 8.230 nan 0.000 0.431 121 T N -0.434 114.094 114.554 -0.042 0.000 2.777 121 T HA -0.068 4.281 4.350 -0.000 0.000 0.266 121 T C 1.713 176.295 174.700 -0.196 0.000 1.040 121 T CA 1.153 63.201 62.100 -0.086 0.000 1.141 121 T CB -0.947 67.906 68.868 -0.025 0.000 0.868 121 T HN 0.593 nan 8.240 nan 0.000 0.444 122 G N 0.846 109.505 108.800 -0.234 0.000 2.440 122 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 122 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 122 G C 1.351 176.103 174.900 -0.246 0.000 1.154 122 G CA 0.443 45.196 45.100 -0.579 0.000 0.767 122 G HN 0.419 nan 8.290 nan 0.000 0.552 123 F N 1.421 121.232 119.950 -0.233 0.000 2.146 123 F HA -0.005 4.521 4.527 -0.001 0.000 0.298 123 F C 2.722 178.393 175.800 -0.215 0.000 1.096 123 F CA 0.580 58.466 58.000 -0.191 0.000 1.275 123 F CB -0.616 38.308 39.000 -0.127 0.000 1.008 123 F HN 0.014 nan 8.300 nan 0.000 0.480 124 V N 0.666 120.446 119.914 -0.224 0.000 2.282 124 V HA -0.349 3.770 4.120 -0.000 0.000 0.249 124 V C 2.791 178.751 176.094 -0.223 0.000 1.057 124 V CA 1.961 64.102 62.300 -0.266 0.000 1.032 124 V CB -1.672 30.035 31.823 -0.193 0.000 0.645 124 V HN 0.439 nan 8.190 nan 0.000 0.447 125 A N 0.531 123.212 122.820 -0.232 0.000 1.902 125 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 125 A C 2.564 179.946 177.584 -0.336 0.000 1.181 125 A CA 2.363 54.309 52.037 -0.151 0.000 0.623 125 A CB -0.819 18.123 19.000 -0.096 0.000 0.818 125 A HN 0.708 nan 8.150 nan 0.000 0.443 126 S N -0.386 114.921 115.700 -0.656 0.000 2.419 126 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 126 S C 1.618 175.711 174.600 -0.844 0.000 1.016 126 S CA 1.980 59.361 58.200 -1.364 0.000 0.974 126 S CB -0.896 61.868 63.200 -0.727 0.000 0.786 126 S HN 0.811 nan 8.310 nan 0.000 0.492 127 T N -3.364 110.902 114.554 -0.480 0.000 3.044 127 T HA 0.270 4.620 4.350 -0.000 0.000 0.260 127 T C 0.158 174.716 174.700 -0.237 0.000 1.019 127 T CA -0.591 61.294 62.100 -0.359 0.000 0.921 127 T CB -0.643 68.001 68.868 -0.372 0.000 1.053 127 T HN 0.369 nan 8.240 nan 0.000 0.533 128 Y N 3.360 123.493 120.300 -0.278 0.000 2.650 128 Y HA 0.331 4.881 4.550 -0.000 0.000 0.342 128 Y C 1.060 176.883 175.900 -0.127 0.000 1.110 128 Y CA -0.442 57.553 58.100 -0.175 0.000 1.438 128 Y CB -0.335 38.047 38.460 -0.129 0.000 1.181 128 Y HN 0.228 nan 8.280 nan 0.000 0.526 129 M N 5.463 124.771 119.600 -0.487 0.000 2.682 129 M HA -0.451 4.029 4.480 -0.000 0.000 0.196 129 M C 0.515 176.728 176.300 -0.145 0.000 0.542 129 M CA 1.345 56.466 55.300 -0.298 0.000 0.593 129 M CB -1.110 31.344 32.600 -0.243 0.000 2.183 129 M HN 0.892 nan 8.290 nan 0.000 0.663 130 R N -2.610 117.790 120.500 -0.165 0.000 3.854 130 R HA -0.068 4.272 4.340 -0.000 0.000 0.352 130 R C 0.348 176.548 176.300 -0.166 0.000 1.156 130 R CA 0.642 56.651 56.100 -0.153 0.000 0.917 130 R CB -2.525 27.721 30.300 -0.090 0.000 1.471 130 R HN 1.272 nan 8.270 nan 0.000 0.521 131 G N -0.745 107.962 108.800 -0.156 0.000 3.239 131 G HA2 0.223 4.183 3.960 -0.000 0.000 0.666 131 G HA3 0.223 4.183 3.960 -0.000 0.000 0.666 131 G C -0.478 174.575 174.900 0.254 0.000 1.313 131 G CA -0.499 44.509 45.100 -0.154 0.000 1.001 131 G HN 0.771 nan 8.290 nan 0.000 0.573 132 V N -0.085 120.048 119.914 0.365 0.000 3.126 132 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 132 V C 0.610 177.011 176.094 0.512 0.000 1.138 132 V CA -1.697 60.826 62.300 0.371 0.000 1.034 132 V CB 1.758 33.720 31.823 0.231 0.000 1.075 132 V HN 0.951 nan 8.190 nan 0.000 0.442 133 R N 1.120 121.815 120.500 0.325 0.000 2.694 133 R HA 0.527 4.867 4.340 -0.000 0.000 0.268 133 R C -0.919 175.611 176.300 0.384 0.000 1.061 133 R CA 0.092 56.361 56.100 0.282 0.000 1.133 133 R CB 0.589 30.977 30.300 0.146 0.000 1.020 133 R HN 0.929 nan 8.270 nan 0.000 0.475 134 Y N -1.416 118.965 120.300 0.135 0.000 2.625 134 Y HA 0.617 5.166 4.550 -0.001 0.000 0.338 134 Y C -1.304 174.660 175.900 0.105 0.000 1.123 134 Y CA -1.535 56.650 58.100 0.141 0.000 1.046 134 Y CB 0.759 39.320 38.460 0.169 0.000 1.299 134 Y HN 0.322 nan 8.280 nan 0.000 0.464 135 V N -0.194 119.733 119.914 0.022 0.000 3.040 135 V HA 0.681 4.800 4.120 -0.000 0.000 0.312 135 V C -1.184 174.906 176.094 -0.007 0.000 1.115 135 V CA -0.957 61.284 62.300 -0.099 0.000 0.998 135 V CB 2.093 34.011 31.823 0.158 0.000 1.042 135 V HN 0.881 nan 8.190 nan 0.000 0.433 136 Q N 1.504 121.263 119.800 -0.069 0.000 2.293 136 Q HA 0.658 4.998 4.340 -0.000 0.000 0.261 136 Q C -1.173 174.861 176.000 0.057 0.000 0.960 136 Q CA -0.513 55.293 55.803 0.004 0.000 0.882 136 Q CB 2.367 31.081 28.738 -0.040 0.000 1.275 136 Q HN 0.779 nan 8.270 nan 0.000 0.445 137 V N 4.514 124.419 119.914 -0.015 0.000 2.315 137 V HA 0.230 4.350 4.120 -0.000 0.000 0.265 137 V C -2.294 173.620 176.094 -0.299 0.000 1.019 137 V CA -1.566 60.684 62.300 -0.084 0.000 0.824 137 V CB 1.228 32.926 31.823 -0.207 0.000 1.072 137 V HN 0.552 nan 8.190 nan 0.000 0.448 138 P HA 0.172 nan 4.420 nan 0.000 0.271 138 P C 0.774 177.827 177.300 -0.413 0.000 1.226 138 P CA 0.230 63.184 63.100 -0.244 0.000 0.765 138 P CB 1.134 32.766 31.700 -0.114 0.000 0.835 139 T N -1.398 112.841 114.554 -0.524 0.000 3.044 139 T HA 0.125 4.475 4.350 -0.000 0.000 0.260 139 T C 0.686 175.232 174.700 -0.256 0.000 1.019 139 T CA 0.024 61.721 62.100 -0.671 0.000 0.921 139 T CB -0.406 67.879 68.868 -0.973 0.000 1.053 139 T HN 0.471 nan 8.240 nan 0.000 0.533 140 T N -0.585 113.869 114.554 -0.166 0.000 2.950 140 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 140 T C 0.924 175.581 174.700 -0.071 0.000 1.035 140 T CA -0.916 61.137 62.100 -0.078 0.000 1.028 140 T CB 1.731 70.558 68.868 -0.068 0.000 1.109 140 T HN -0.029 nan 8.240 nan 0.000 0.514 141 L N 1.309 122.480 121.223 -0.086 0.000 2.056 141 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 141 L C 2.355 179.145 176.870 -0.134 0.000 1.078 141 L CA 1.529 56.273 54.840 -0.161 0.000 0.749 141 L CB -1.026 40.788 42.059 -0.409 0.000 0.901 141 L HN 0.839 nan 8.230 nan 0.000 0.433 142 L N -0.551 120.607 121.223 -0.109 0.000 2.043 142 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 142 L C 2.401 179.245 176.870 -0.043 0.000 1.075 142 L CA 1.819 56.623 54.840 -0.060 0.000 0.752 142 L CB -0.447 41.601 42.059 -0.019 0.000 0.891 142 L HN 0.347 nan 8.230 nan 0.000 0.432 143 A N -0.612 122.174 122.820 -0.057 0.000 1.968 143 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 143 A C 2.174 179.729 177.584 -0.048 0.000 1.169 143 A CA 1.535 53.539 52.037 -0.054 0.000 0.638 143 A CB -0.445 18.505 19.000 -0.083 0.000 0.812 143 A HN 0.545 nan 8.150 nan 0.000 0.446 144 M N -0.130 119.440 119.600 -0.051 0.000 2.175 144 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 144 M C 1.909 178.196 176.300 -0.022 0.000 1.063 144 M CA 1.723 57.005 55.300 -0.031 0.000 1.119 144 M CB -0.279 32.311 32.600 -0.017 0.000 1.377 144 M HN 0.406 nan 8.290 nan 0.000 0.415 145 V N -3.873 116.023 119.914 -0.031 0.000 3.590 145 V HA 0.102 4.222 4.120 -0.000 0.000 0.265 145 V C 0.829 176.924 176.094 0.003 0.000 1.239 145 V CA 1.283 63.573 62.300 -0.016 0.000 1.117 145 V CB 0.055 31.854 31.823 -0.040 0.000 0.818 145 V HN 0.332 nan 8.190 nan 0.000 0.451 146 D N 0.591 120.991 120.400 -0.000 0.000 2.757 146 D HA 0.014 4.654 4.640 -0.000 0.000 0.142 146 D C 2.040 178.345 176.300 0.007 0.000 1.491 146 D CA 1.381 55.391 54.000 0.016 0.000 1.531 146 D CB 0.062 40.887 40.800 0.041 0.000 1.709 146 D HN 0.376 nan 8.370 nan 0.000 0.246 147 S N 0.194 115.896 115.700 0.003 0.000 2.419 147 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 147 S C 1.954 176.554 174.600 0.001 0.000 1.016 147 S CA 1.853 60.052 58.200 -0.002 0.000 0.974 147 S CB -0.692 62.498 63.200 -0.016 0.000 0.786 147 S HN 0.299 nan 8.310 nan 0.000 0.492 148 S N 0.808 116.502 115.700 -0.010 0.000 2.522 148 S HA 0.264 4.734 4.470 -0.000 0.000 0.227 148 S C 0.553 175.143 174.600 -0.016 0.000 0.986 148 S CA -0.286 57.908 58.200 -0.009 0.000 0.929 148 S CB -0.724 62.457 63.200 -0.031 0.000 0.769 148 S HN 0.580 nan 8.310 nan 0.000 0.529 149 I N 1.154 121.715 120.570 -0.016 0.000 2.412 149 I HA 0.590 4.760 4.170 -0.000 0.000 0.296 149 I C 1.274 177.379 176.117 -0.019 0.000 0.987 149 I CA 0.023 61.306 61.300 -0.028 0.000 1.180 149 I CB 1.521 39.506 38.000 -0.026 0.000 1.340 149 I HN 0.329 nan 8.210 nan 0.000 0.455 150 G N 3.525 112.307 108.800 -0.029 0.000 2.195 150 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.224 150 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.224 150 G C 1.005 175.907 174.900 0.004 0.000 0.990 150 G CA -0.082 45.003 45.100 -0.025 0.000 0.639 150 G HN 1.468 nan 8.290 nan 0.000 0.514 151 G N -0.363 108.462 108.800 0.041 0.000 2.189 151 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.267 151 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.267 151 G C 0.344 175.313 174.900 0.115 0.000 0.975 151 G CA 1.353 46.520 45.100 0.112 0.000 0.644 151 G HN 1.001 nan 8.290 nan 0.000 0.537 152 K N 1.728 122.161 120.400 0.056 0.000 2.339 152 K HA 0.469 4.788 4.320 -0.000 0.000 0.286 152 K C 0.652 177.263 176.600 0.017 0.000 1.050 152 K CA 0.742 57.042 56.287 0.022 0.000 0.956 152 K CB 0.687 33.179 32.500 -0.012 0.000 0.990 152 K HN 0.422 nan 8.250 nan 0.000 0.475 153 T N -0.729 113.811 114.554 -0.024 0.000 2.916 153 T HA 0.860 5.210 4.350 -0.000 0.000 0.292 153 T C -0.761 173.784 174.700 -0.258 0.000 1.055 153 T CA -0.881 61.184 62.100 -0.058 0.000 1.009 153 T CB 2.071 70.957 68.868 0.031 0.000 1.118 153 T HN 0.628 nan 8.240 nan 0.000 0.497 154 A N 1.273 123.944 122.820 -0.249 0.000 2.522 154 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 154 A C -1.341 176.150 177.584 -0.155 0.000 1.039 154 A CA -0.903 50.888 52.037 -0.409 0.000 0.643 154 A CB 0.465 19.292 19.000 -0.289 0.000 1.310 154 A HN 1.626 nan 8.150 nan 0.000 0.436 155 I N -1.787 118.715 120.570 -0.115 0.000 3.108 155 I HA 0.776 4.946 4.170 -0.000 0.000 0.312 155 I C -1.148 174.940 176.117 -0.048 0.000 1.095 155 I CA -0.979 60.321 61.300 -0.000 0.000 1.000 155 I CB 1.998 40.065 38.000 0.111 0.000 1.229 155 I HN 0.459 nan 8.210 nan 0.000 0.454 156 D N 1.307 121.688 120.400 -0.031 0.000 2.437 156 D HA 0.575 5.215 4.640 -0.000 0.000 0.259 156 D C -0.199 176.091 176.300 -0.016 0.000 1.118 156 D CA 0.047 54.022 54.000 -0.042 0.000 1.017 156 D CB 1.987 42.766 40.800 -0.035 0.000 1.120 156 D HN 0.842 nan 8.370 nan 0.000 0.541 157 T N -3.990 110.554 114.554 -0.016 0.000 2.887 157 T HA 0.447 4.796 4.350 -0.000 0.000 0.292 157 T C -2.264 172.439 174.700 0.005 0.000 1.087 157 T CA -1.662 60.438 62.100 0.000 0.000 1.009 157 T CB 1.607 70.477 68.868 0.004 0.000 1.203 157 T HN -0.102 nan 8.240 nan 0.000 0.518 158 P HA 0.057 nan 4.420 nan 0.000 0.220 158 P C 1.318 178.636 177.300 0.030 0.000 1.144 158 P CA 0.770 63.880 63.100 0.017 0.000 0.800 158 P CB -0.007 31.704 31.700 0.017 0.000 0.772 159 L N -2.866 118.379 121.223 0.037 0.000 2.341 159 L HA 0.245 4.585 4.340 -0.000 0.000 0.214 159 L C 1.226 178.126 176.870 0.050 0.000 1.115 159 L CA 0.437 55.317 54.840 0.066 0.000 0.820 159 L CB -0.338 41.762 42.059 0.069 0.000 0.944 159 L HN 0.095 nan 8.230 nan 0.000 0.452 160 G N -1.105 107.702 108.800 0.012 0.000 2.322 160 G HA2 0.113 4.073 3.960 -0.000 0.000 0.295 160 G HA3 0.113 4.073 3.960 -0.000 0.000 0.295 160 G C -1.544 173.320 174.900 -0.060 0.000 1.369 160 G CA -0.836 44.256 45.100 -0.013 0.000 0.821 160 G HN -0.327 nan 8.290 nan 0.000 0.536 161 K N 1.365 121.696 120.400 -0.115 0.000 2.368 161 K HA 0.202 4.522 4.320 -0.000 0.000 0.282 161 K C 0.196 176.647 176.600 -0.249 0.000 1.035 161 K CA -0.236 55.923 56.287 -0.213 0.000 0.973 161 K CB 0.446 32.696 32.500 -0.417 0.000 0.957 161 K HN 0.573 nan 8.250 nan 0.000 0.474 162 N N 2.171 120.751 118.700 -0.200 0.000 2.714 162 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 162 N C 0.452 175.858 175.510 -0.173 0.000 1.014 162 N CA 0.493 53.425 53.050 -0.196 0.000 0.735 162 N CB -1.381 36.971 38.487 -0.226 0.000 0.924 162 N HN 0.534 nan 8.380 nan 0.000 0.540 163 L N -1.277 119.865 121.223 -0.135 0.000 2.375 163 L HA 0.160 4.500 4.340 -0.000 0.000 0.215 163 L C 0.594 177.397 176.870 -0.113 0.000 1.108 163 L CA 0.707 55.483 54.840 -0.107 0.000 0.830 163 L CB 0.118 42.135 42.059 -0.071 0.000 0.959 163 L HN 0.187 nan 8.230 nan 0.000 0.457 164 I N -0.098 120.388 120.570 -0.141 0.000 2.466 164 I HA 0.649 4.819 4.170 -0.000 0.000 0.289 164 I C 0.296 176.118 176.117 -0.491 0.000 1.026 164 I CA -0.173 61.029 61.300 -0.162 0.000 1.078 164 I CB 1.017 39.017 38.000 -0.000 0.000 1.249 164 I HN 0.022 nan 8.210 nan 0.000 0.429 165 G N 3.883 112.276 108.800 -0.679 0.000 2.364 165 G HA2 0.788 4.748 3.960 -0.000 0.000 0.286 165 G HA3 0.788 4.748 3.960 -0.000 0.000 0.286 165 G C -2.123 172.348 174.900 -0.716 0.000 1.241 165 G CA 0.116 44.373 45.100 -1.405 0.000 0.887 165 G HN 0.887 nan 8.290 nan 0.000 0.484 166 A N -1.019 121.528 122.820 -0.455 0.000 2.612 166 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 166 A C -1.432 176.173 177.584 0.035 0.000 1.075 166 A CA -0.572 51.419 52.037 -0.076 0.000 0.680 166 A CB 1.221 20.281 19.000 0.101 0.000 1.279 166 A HN 0.915 nan 8.150 nan 0.000 0.411 167 I N 1.627 122.264 120.570 0.113 0.000 2.312 167 I HA 0.276 4.445 4.170 -0.000 0.000 0.291 167 I C -0.547 175.787 176.117 0.361 0.000 1.031 167 I CA 0.028 61.426 61.300 0.163 0.000 1.293 167 I CB 0.190 38.256 38.000 0.110 0.000 1.403 167 I HN 0.724 nan 8.210 nan 0.000 0.484 168 W N 7.296 128.653 121.300 0.094 0.000 2.934 168 W HA 0.259 4.919 4.660 -0.001 0.000 0.333 168 W C -0.976 175.701 176.519 0.264 0.000 1.035 168 W CA -0.653 56.788 57.345 0.161 0.000 1.256 168 W CB 1.862 31.408 29.460 0.144 0.000 1.306 168 W HN 0.440 nan 8.180 nan 0.000 0.430 169 Q N 5.912 125.632 119.800 -0.133 0.000 2.288 169 Q HA 0.251 4.591 4.340 -0.000 0.000 0.254 169 Q C -1.904 173.920 176.000 -0.293 0.000 0.932 169 Q CA -1.689 54.030 55.803 -0.140 0.000 0.902 169 Q CB 0.976 29.602 28.738 -0.187 0.000 1.203 169 Q HN 0.243 nan 8.270 nan 0.000 0.415 170 P HA 0.066 nan 4.420 nan 0.000 0.271 170 P C 0.124 177.159 177.300 -0.442 0.000 1.218 170 P CA -0.049 62.544 63.100 -0.845 0.000 0.780 170 P CB 0.772 31.934 31.700 -0.896 0.000 0.901 171 T N 0.517 114.863 114.554 -0.347 0.000 2.904 171 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 171 T C 0.722 175.303 174.700 -0.199 0.000 1.059 171 T CA 1.284 63.263 62.100 -0.201 0.000 1.137 171 T CB -0.042 68.767 68.868 -0.097 0.000 0.879 171 T HN 0.387 nan 8.240 nan 0.000 0.467 172 K N 0.372 120.611 120.400 -0.268 0.000 2.508 172 K HA 0.582 4.902 4.320 -0.000 0.000 0.260 172 K C -1.375 174.956 176.600 -0.448 0.000 0.949 172 K CA -0.587 55.456 56.287 -0.407 0.000 0.834 172 K CB 2.641 34.759 32.500 -0.637 0.000 1.365 172 K HN 0.034 nan 8.250 nan 0.000 0.437 173 I N 2.579 122.872 120.570 -0.462 0.000 2.476 173 I HA 0.254 4.424 4.170 -0.000 0.000 0.281 173 I C -1.256 174.705 176.117 -0.261 0.000 1.040 173 I CA -0.759 60.371 61.300 -0.284 0.000 1.094 173 I CB 0.889 38.787 38.000 -0.170 0.000 1.219 173 I HN 0.395 nan 8.210 nan 0.000 0.450 174 Y N 6.536 126.850 120.300 0.024 0.000 2.335 174 Y HA 0.521 5.070 4.550 -0.001 0.000 0.339 174 Y C 0.190 176.115 175.900 0.041 0.000 0.987 174 Y CA -0.663 57.469 58.100 0.054 0.000 1.140 174 Y CB 1.105 39.650 38.460 0.141 0.000 1.173 174 Y HN 0.345 nan 8.280 nan 0.000 0.486 175 I N 4.026 124.689 120.570 0.155 0.000 2.330 175 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 175 I C -0.708 175.475 176.117 0.111 0.000 1.025 175 I CA -0.399 60.964 61.300 0.105 0.000 1.197 175 I CB 0.962 38.993 38.000 0.052 0.000 1.358 175 I HN 0.540 nan 8.210 nan 0.000 0.467 176 D N 7.037 127.522 120.400 0.142 0.000 2.453 176 D HA 0.187 4.827 4.640 -0.000 0.000 0.238 176 D C 0.783 177.075 176.300 -0.012 0.000 1.088 176 D CA -0.491 53.526 54.000 0.028 0.000 0.854 176 D CB 1.519 42.280 40.800 -0.065 0.000 1.076 176 D HN 0.261 nan 8.370 nan 0.000 0.533 177 L N 3.026 124.253 121.223 0.007 0.000 2.353 177 L HA -0.084 4.255 4.340 -0.000 0.000 0.220 177 L C 1.873 178.714 176.870 -0.049 0.000 1.133 177 L CA 1.143 56.028 54.840 0.075 0.000 0.798 177 L CB -0.682 41.515 42.059 0.230 0.000 0.922 177 L HN 0.650 nan 8.230 nan 0.000 0.445 178 E N -0.374 119.517 120.200 -0.514 0.000 2.265 178 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 178 E C 2.008 178.408 176.600 -0.333 0.000 0.996 178 E CA 0.862 56.823 56.400 -0.732 0.000 0.832 178 E CB -0.006 28.893 29.700 -1.334 0.000 0.756 178 E HN 0.370 nan 8.360 nan 0.000 0.491 179 F N 0.437 120.255 119.950 -0.221 0.000 2.365 179 F HA -0.062 4.464 4.527 -0.001 0.000 0.300 179 F C 1.866 177.641 175.800 -0.041 0.000 1.090 179 F CA 0.682 58.544 58.000 -0.230 0.000 1.408 179 F CB -0.090 38.682 39.000 -0.380 0.000 1.060 179 F HN 0.063 nan 8.300 nan 0.000 0.534 180 L N -0.388 120.940 121.223 0.175 0.000 2.275 180 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 180 L C 2.235 179.219 176.870 0.190 0.000 1.119 180 L CA 0.686 55.648 54.840 0.204 0.000 0.790 180 L CB -0.584 41.619 42.059 0.240 0.000 0.919 180 L HN 0.067 nan 8.230 nan 0.000 0.443 181 E N 0.141 120.443 120.200 0.170 0.000 2.171 181 E HA -0.213 4.136 4.350 -0.000 0.000 0.197 181 E C 1.992 178.683 176.600 0.152 0.000 0.997 181 E CA 2.015 58.510 56.400 0.158 0.000 0.810 181 E CB -0.285 29.509 29.700 0.157 0.000 0.738 181 E HN 0.581 nan 8.360 nan 0.000 0.467 182 T N -1.732 112.939 114.554 0.194 0.000 3.054 182 T HA 0.195 4.545 4.350 -0.000 0.000 0.255 182 T C 0.704 175.495 174.700 0.152 0.000 1.035 182 T CA -0.468 61.733 62.100 0.169 0.000 0.941 182 T CB -0.030 68.965 68.868 0.211 0.000 1.026 182 T HN -0.109 nan 8.240 nan 0.000 0.533 183 L N 3.731 125.051 121.223 0.163 0.000 2.410 183 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 183 L C -2.357 174.590 176.870 0.129 0.000 1.144 183 L CA -1.927 53.002 54.840 0.148 0.000 0.863 183 L CB 0.119 42.288 42.059 0.183 0.000 1.140 183 L HN -0.038 nan 8.230 nan 0.000 0.463 184 P HA -0.003 nan 4.420 nan 0.000 0.266 184 P C 1.009 178.374 177.300 0.108 0.000 1.195 184 P CA -0.308 62.843 63.100 0.085 0.000 0.768 184 P CB 0.563 32.303 31.700 0.067 0.000 0.838 185 V N 3.223 123.185 119.914 0.081 0.000 2.278 185 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 185 V C 2.487 178.659 176.094 0.130 0.000 1.062 185 V CA 2.203 64.556 62.300 0.090 0.000 1.038 185 V CB -0.939 30.908 31.823 0.041 0.000 0.646 185 V HN 0.656 nan 8.190 nan 0.000 0.447 186 R N -0.305 120.251 120.500 0.093 0.000 2.105 186 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 186 R C 2.291 178.650 176.300 0.098 0.000 1.135 186 R CA 1.567 57.718 56.100 0.085 0.000 0.967 186 R CB -0.108 30.226 30.300 0.056 0.000 0.861 186 R HN 0.530 nan 8.270 nan 0.000 0.442 187 E N -0.093 120.169 120.200 0.104 0.000 2.107 187 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 187 E C 1.654 178.320 176.600 0.110 0.000 0.982 187 E CA 0.825 57.277 56.400 0.087 0.000 0.809 187 E CB -0.392 29.352 29.700 0.075 0.000 0.756 187 E HN 0.316 nan 8.360 nan 0.000 0.459 188 F N 1.604 121.573 119.950 0.032 0.000 2.095 188 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 188 F C 2.208 178.027 175.800 0.032 0.000 1.104 188 F CA 1.255 59.276 58.000 0.035 0.000 1.232 188 F CB -0.205 38.824 39.000 0.049 0.000 0.987 188 F HN -0.100 nan 8.300 nan 0.000 0.475 189 I N 0.215 120.974 120.570 0.315 0.000 2.226 189 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 189 I C 2.228 178.377 176.117 0.053 0.000 1.100 189 I CA 1.712 63.137 61.300 0.208 0.000 1.374 189 I CB -0.701 37.412 38.000 0.187 0.000 1.057 189 I HN 0.237 nan 8.210 nan 0.000 0.413 190 N N 1.304 120.026 118.700 0.038 0.000 2.061 190 N HA -0.181 4.558 4.740 -0.000 0.000 0.193 190 N C 1.885 177.365 175.510 -0.049 0.000 1.030 190 N CA 2.028 55.075 53.050 -0.005 0.000 0.856 190 N CB -0.464 38.032 38.487 0.014 0.000 1.023 190 N HN 0.312 nan 8.380 nan 0.000 0.424 191 G N -0.069 108.674 108.800 -0.094 0.000 2.422 191 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 191 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 191 G C 1.388 176.171 174.900 -0.195 0.000 1.146 191 G CA 0.711 45.722 45.100 -0.149 0.000 0.769 191 G HN 0.227 nan 8.290 nan 0.000 0.547 192 M N 1.282 120.732 119.600 -0.251 0.000 2.267 192 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 192 M C 2.905 179.078 176.300 -0.211 0.000 1.063 192 M CA 0.975 56.100 55.300 -0.293 0.000 1.090 192 M CB -1.152 31.261 32.600 -0.312 0.000 1.392 192 M HN 0.344 nan 8.290 nan 0.000 0.422 193 A N 0.187 122.930 122.820 -0.129 0.000 1.908 193 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 193 A C 2.062 179.615 177.584 -0.052 0.000 1.181 193 A CA 1.533 53.514 52.037 -0.094 0.000 0.627 193 A CB -0.491 18.440 19.000 -0.115 0.000 0.818 193 A HN 0.476 nan 8.150 nan 0.000 0.445 194 E N -0.111 120.069 120.200 -0.033 0.000 2.150 194 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 194 E C 2.167 178.779 176.600 0.019 0.000 0.985 194 E CA 1.228 57.649 56.400 0.035 0.000 0.814 194 E CB -0.485 29.253 29.700 0.062 0.000 0.752 194 E HN 0.457 nan 8.360 nan 0.000 0.466 195 V N 1.662 121.541 119.914 -0.058 0.000 2.307 195 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 195 V C 2.425 178.494 176.094 -0.042 0.000 1.045 195 V CA 1.376 63.633 62.300 -0.072 0.000 1.024 195 V CB -0.477 31.248 31.823 -0.163 0.000 0.651 195 V HN 0.169 nan 8.190 nan 0.000 0.449 196 I N -0.064 120.462 120.570 -0.073 0.000 2.179 196 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 196 I C 2.620 178.869 176.117 0.221 0.000 1.088 196 I CA 1.825 63.126 61.300 0.003 0.000 1.357 196 I CB -0.489 37.480 38.000 -0.051 0.000 1.051 196 I HN 0.283 nan 8.210 nan 0.000 0.409 197 K N 0.840 121.378 120.400 0.230 0.000 2.020 197 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 197 K C 2.088 178.864 176.600 0.293 0.000 1.050 197 K CA 2.431 58.953 56.287 0.392 0.000 0.929 197 K CB -0.293 32.381 32.500 0.290 0.000 0.714 197 K HN 0.242 nan 8.250 nan 0.000 0.443 198 T N 0.867 115.520 114.554 0.166 0.000 2.699 198 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 198 T C 1.886 176.573 174.700 -0.022 0.000 1.036 198 T CA 1.587 63.736 62.100 0.081 0.000 1.147 198 T CB -0.336 68.583 68.868 0.084 0.000 0.862 198 T HN 0.476 nan 8.240 nan 0.000 0.446 199 A N 1.315 124.167 122.820 0.053 0.000 1.898 199 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 199 A C 2.656 180.301 177.584 0.101 0.000 1.181 199 A CA 1.649 53.728 52.037 0.071 0.000 0.620 199 A CB -1.085 18.012 19.000 0.162 0.000 0.819 199 A HN 0.502 nan 8.150 nan 0.000 0.442 200 A N 0.580 123.520 122.820 0.200 0.000 1.972 200 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 200 A C 2.014 179.426 177.584 -0.285 0.000 1.169 200 A CA 1.465 53.471 52.037 -0.052 0.000 0.635 200 A CB -0.817 18.170 19.000 -0.021 0.000 0.810 200 A HN 0.978 nan 8.150 nan 0.000 0.446 201 I N -3.125 117.325 120.570 -0.200 0.000 3.428 201 I HA 0.084 4.253 4.170 -0.000 0.000 0.286 201 I C 1.324 177.339 176.117 -0.170 0.000 1.287 201 I CA 1.344 62.501 61.300 -0.238 0.000 1.396 201 I CB 0.210 38.153 38.000 -0.096 0.000 1.062 201 I HN 0.282 nan 8.210 nan 0.000 0.471 202 S N -1.206 114.379 115.700 -0.192 0.000 2.648 202 S HA 0.195 4.664 4.470 -0.000 0.000 0.270 202 S C 0.494 175.016 174.600 -0.131 0.000 1.034 202 S CA -0.033 58.061 58.200 -0.177 0.000 1.376 202 S CB 0.227 63.172 63.200 -0.427 0.000 1.227 202 S HN 0.307 nan 8.310 nan 0.000 0.676 203 S N 1.102 116.741 115.700 -0.102 0.000 2.737 203 S HA 0.372 4.842 4.470 -0.000 0.000 0.269 203 S C 0.160 174.769 174.600 0.015 0.000 1.150 203 S CA -0.368 57.807 58.200 -0.041 0.000 1.077 203 S CB 1.582 64.760 63.200 -0.035 0.000 1.075 203 S HN 0.255 nan 8.310 nan 0.000 0.476 204 E N 3.209 123.406 120.200 -0.004 0.000 2.204 204 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 204 E C 0.901 177.554 176.600 0.088 0.000 0.989 204 E CA 1.354 57.771 56.400 0.028 0.000 0.824 204 E CB 0.223 29.908 29.700 -0.025 0.000 0.756 204 E HN 0.810 nan 8.360 nan 0.000 0.477 205 E N 0.669 120.901 120.200 0.054 0.000 2.031 205 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 205 E C 2.065 178.710 176.600 0.074 0.000 0.994 205 E CA 1.178 57.612 56.400 0.055 0.000 0.800 205 E CB -0.123 29.595 29.700 0.030 0.000 0.752 205 E HN 0.148 nan 8.360 nan 0.000 0.447 206 E N -0.035 120.207 120.200 0.069 0.000 2.110 206 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 206 E C 1.908 178.564 176.600 0.093 0.000 0.988 206 E CA 0.655 57.093 56.400 0.063 0.000 0.804 206 E CB -0.299 29.424 29.700 0.039 0.000 0.745 206 E HN 0.248 nan 8.360 nan 0.000 0.458 207 F N 1.609 121.560 119.950 0.002 0.000 2.171 207 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 207 F C 2.375 178.203 175.800 0.046 0.000 1.090 207 F CA 1.596 59.610 58.000 0.023 0.000 1.293 207 F CB -0.169 38.836 39.000 0.009 0.000 1.013 207 F HN -0.048 nan 8.300 nan 0.000 0.486 208 T N 0.187 114.874 114.554 0.223 0.000 2.708 208 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 208 T C 2.214 176.949 174.700 0.057 0.000 1.037 208 T CA 1.334 63.515 62.100 0.136 0.000 1.146 208 T CB -0.772 68.167 68.868 0.118 0.000 0.865 208 T HN 0.349 nan 8.240 nan 0.000 0.435 209 A N 1.121 123.970 122.820 0.048 0.000 1.940 209 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 209 A C 2.273 179.877 177.584 0.034 0.000 1.176 209 A CA 1.301 53.360 52.037 0.037 0.000 0.631 209 A CB -0.835 18.188 19.000 0.037 0.000 0.814 209 A HN 0.489 nan 8.150 nan 0.000 0.446 210 L N -0.950 120.270 121.223 -0.005 0.000 2.093 210 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 210 L C 2.560 179.483 176.870 0.088 0.000 1.085 210 L CA 1.481 56.344 54.840 0.038 0.000 0.755 210 L CB -0.543 41.440 42.059 -0.127 0.000 0.904 210 L HN 0.445 nan 8.230 nan 0.000 0.435 211 E N 0.224 120.397 120.200 -0.045 0.000 2.051 211 E HA -0.235 4.114 4.350 -0.000 0.000 0.192 211 E C 2.076 178.669 176.600 -0.011 0.000 0.991 211 E CA 1.357 57.742 56.400 -0.025 0.000 0.799 211 E CB -0.086 29.614 29.700 0.001 0.000 0.748 211 E HN 0.508 nan 8.360 nan 0.000 0.449 212 E N 0.542 120.748 120.200 0.010 0.000 2.153 212 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 212 E C 1.455 178.055 176.600 -0.000 0.000 0.988 212 E CA 0.676 57.080 56.400 0.007 0.000 0.811 212 E CB -0.019 29.693 29.700 0.020 0.000 0.746 212 E HN 0.214 nan 8.360 nan 0.000 0.466 213 N N -0.017 118.698 118.700 0.025 0.000 2.280 213 N HA 0.102 4.842 4.740 -0.000 0.000 0.192 213 N C 1.335 176.838 175.510 -0.010 0.000 1.109 213 N CA 0.410 53.480 53.050 0.034 0.000 0.855 213 N CB 0.567 39.106 38.487 0.087 0.000 0.974 213 N HN 0.063 nan 8.380 nan 0.000 0.482 214 A N 1.483 124.206 122.820 -0.162 0.000 1.873 214 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 214 A C 2.313 179.698 177.584 -0.331 0.000 1.193 214 A CA 1.715 53.403 52.037 -0.582 0.000 0.629 214 A CB -0.675 17.819 19.000 -0.844 0.000 0.826 214 A HN 0.220 nan 8.150 nan 0.000 0.447 215 E N -0.934 119.143 120.200 -0.205 0.000 2.058 215 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 215 E C 2.334 178.883 176.600 -0.086 0.000 0.997 215 E CA 1.718 58.039 56.400 -0.131 0.000 0.801 215 E CB -1.203 28.443 29.700 -0.090 0.000 0.746 215 E HN 0.850 nan 8.360 nan 0.000 0.450 216 T N 0.634 115.154 114.554 -0.058 0.000 2.746 216 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 216 T C 2.016 176.702 174.700 -0.023 0.000 1.039 216 T CA 1.349 63.431 62.100 -0.030 0.000 1.142 216 T CB -0.308 68.555 68.868 -0.009 0.000 0.866 216 T HN 0.220 nan 8.240 nan 0.000 0.444 217 I N 0.333 120.906 120.570 0.004 0.000 2.202 217 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 217 I C 2.196 178.283 176.117 -0.049 0.000 1.091 217 I CA 0.790 62.115 61.300 0.041 0.000 1.368 217 I CB -0.246 37.891 38.000 0.229 0.000 1.058 217 I HN 0.151 nan 8.210 nan 0.000 0.410 218 L N 0.848 122.041 121.223 -0.050 0.000 2.093 218 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 218 L C 2.389 179.204 176.870 -0.092 0.000 1.085 218 L CA 1.718 56.512 54.840 -0.077 0.000 0.755 218 L CB -0.947 41.066 42.059 -0.078 0.000 0.904 218 L HN 0.153 nan 8.230 nan 0.000 0.435 219 K N -0.879 119.476 120.400 -0.075 0.000 2.026 219 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 219 K C 2.014 178.572 176.600 -0.071 0.000 1.048 219 K CA 1.378 57.628 56.287 -0.062 0.000 0.929 219 K CB -0.033 32.438 32.500 -0.048 0.000 0.713 219 K HN 0.313 nan 8.250 nan 0.000 0.439 220 A N 0.614 123.385 122.820 -0.082 0.000 1.902 220 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 220 A C 2.238 179.739 177.584 -0.138 0.000 1.181 220 A CA 1.503 53.487 52.037 -0.089 0.000 0.623 220 A CB -0.665 18.292 19.000 -0.071 0.000 0.818 220 A HN 0.172 nan 8.150 nan 0.000 0.443 221 V N 0.004 119.774 119.914 -0.240 0.000 2.332 221 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 221 V C 2.567 178.566 176.094 -0.157 0.000 1.055 221 V CA 2.390 64.499 62.300 -0.319 0.000 1.038 221 V CB -0.722 30.794 31.823 -0.511 0.000 0.651 221 V HN 0.549 nan 8.190 nan 0.000 0.450 222 R N -0.511 119.923 120.500 -0.110 0.000 2.276 222 R HA 0.119 4.459 4.340 -0.000 0.000 0.196 222 R C 1.447 177.721 176.300 -0.043 0.000 0.961 222 R CA 0.413 56.477 56.100 -0.061 0.000 1.024 222 R CB -0.259 30.012 30.300 -0.047 0.000 0.940 222 R HN 0.584 nan 8.270 nan 0.000 0.480 236 E N 0.853 121.069 120.200 0.027 0.000 2.114 236 E HA -0.230 4.119 4.350 -0.000 0.000 0.199 236 E C 1.692 178.317 176.600 0.042 0.000 1.008 236 E CA 1.432 57.854 56.400 0.037 0.000 0.810 236 E CB 0.177 29.878 29.700 0.002 0.000 0.739 236 E HN 0.497 nan 8.360 nan 0.000 0.456 237 E N 0.236 120.452 120.200 0.027 0.000 2.150 237 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 237 E C 2.059 178.683 176.600 0.040 0.000 0.985 237 E CA 0.580 56.998 56.400 0.029 0.000 0.814 237 E CB -0.138 29.573 29.700 0.018 0.000 0.752 237 E HN 0.400 nan 8.360 nan 0.000 0.466 238 I N 0.187 120.784 120.570 0.044 0.000 2.353 238 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 238 I C 2.256 178.416 176.117 0.071 0.000 1.119 238 I CA 0.348 61.680 61.300 0.053 0.000 1.417 238 I CB -0.076 37.956 38.000 0.052 0.000 1.078 238 I HN 0.105 nan 8.210 nan 0.000 0.421 239 L N 1.355 122.631 121.223 0.089 0.000 1.994 239 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 239 L C 2.486 179.412 176.870 0.093 0.000 1.071 239 L CA 1.987 56.898 54.840 0.119 0.000 0.745 239 L CB -0.751 41.404 42.059 0.160 0.000 0.892 239 L HN 0.106 nan 8.230 nan 0.000 0.431 240 K N -0.535 119.915 120.400 0.083 0.000 2.074 240 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 240 K C 1.913 178.545 176.600 0.053 0.000 1.048 240 K CA 1.695 58.024 56.287 0.070 0.000 0.926 240 K CB -0.330 32.210 32.500 0.066 0.000 0.713 240 K HN 0.448 nan 8.250 nan 0.000 0.444 241 A N 1.197 124.046 122.820 0.049 0.000 1.930 241 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 241 A C 1.988 179.594 177.584 0.037 0.000 1.175 241 A CA 1.088 53.149 52.037 0.040 0.000 0.627 241 A CB -0.344 18.678 19.000 0.037 0.000 0.815 241 A HN 0.256 nan 8.150 nan 0.000 0.443 242 R N -0.389 120.135 120.500 0.040 0.000 2.115 242 R HA 0.075 4.415 4.340 -0.000 0.000 0.226 242 R C 1.927 178.236 176.300 0.014 0.000 1.100 242 R CA 1.058 57.172 56.100 0.024 0.000 0.980 242 R CB -0.765 29.547 30.300 0.020 0.000 0.875 242 R HN 0.605 nan 8.270 nan 0.000 0.445 243 I N 0.662 121.245 120.570 0.022 0.000 2.202 243 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 243 I C 1.975 178.106 176.117 0.024 0.000 1.091 243 I CA 0.935 62.243 61.300 0.013 0.000 1.368 243 I CB -0.203 37.811 38.000 0.024 0.000 1.058 243 I HN 0.002 nan 8.210 nan 0.000 0.410 244 L N 0.616 121.859 121.223 0.033 0.000 2.083 244 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 244 L C 2.623 179.519 176.870 0.043 0.000 1.083 244 L CA 1.991 56.852 54.840 0.036 0.000 0.752 244 L CB -1.190 40.890 42.059 0.035 0.000 0.899 244 L HN 0.197 nan 8.230 nan 0.000 0.433 245 A N -1.954 120.891 122.820 0.043 0.000 1.902 245 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 245 A C 2.608 180.240 177.584 0.081 0.000 1.181 245 A CA 1.968 54.038 52.037 0.056 0.000 0.623 245 A CB -0.844 18.180 19.000 0.040 0.000 0.818 245 A HN 0.400 nan 8.150 nan 0.000 0.443 246 S N -0.579 115.157 115.700 0.060 0.000 2.355 246 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 246 S C 2.227 176.886 174.600 0.098 0.000 1.031 246 S CA 1.532 59.779 58.200 0.078 0.000 0.993 246 S CB -0.490 62.730 63.200 0.033 0.000 0.859 246 S HN 0.802 nan 8.310 nan 0.000 0.453 247 A N 1.696 124.553 122.820 0.061 0.000 1.877 247 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 247 A C 2.226 179.847 177.584 0.061 0.000 1.186 247 A CA 1.521 53.586 52.037 0.047 0.000 0.620 247 A CB -0.652 18.364 19.000 0.026 0.000 0.822 247 A HN 0.598 nan 8.150 nan 0.000 0.443 248 R N -1.861 118.685 120.500 0.076 0.000 2.096 248 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 248 R C 2.244 178.625 176.300 0.135 0.000 1.127 248 R CA 1.614 57.765 56.100 0.085 0.000 0.968 248 R CB -0.493 29.852 30.300 0.075 0.000 0.861 248 R HN 0.820 nan 8.270 nan 0.000 0.440 249 H N 1.005 120.134 119.070 0.098 0.000 2.321 249 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 249 H C 2.034 177.446 175.328 0.139 0.000 1.087 249 H CA 1.975 58.125 56.048 0.171 0.000 1.319 249 H CB 0.103 29.943 29.762 0.130 0.000 1.379 249 H HN -0.027 nan 8.280 nan 0.000 0.501 250 K N -0.238 120.190 120.400 0.047 0.000 2.097 250 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 250 K C 2.257 178.793 176.600 -0.106 0.000 1.049 250 K CA 1.046 57.294 56.287 -0.065 0.000 0.933 250 K CB -0.260 32.245 32.500 0.008 0.000 0.717 250 K HN 0.369 nan 8.250 nan 0.000 0.442 251 A N 0.445 123.242 122.820 -0.038 0.000 1.933 251 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 251 A C 2.033 179.596 177.584 -0.035 0.000 1.175 251 A CA 1.508 53.524 52.037 -0.034 0.000 0.628 251 A CB -0.839 18.161 19.000 -0.001 0.000 0.814 251 A HN 0.646 nan 8.150 nan 0.000 0.444 252 Y N 0.506 120.730 120.300 -0.127 0.000 2.163 252 Y HA -0.132 4.417 4.550 -0.001 0.000 0.288 252 Y C 2.057 177.864 175.900 -0.155 0.000 1.136 252 Y CA 1.730 59.751 58.100 -0.132 0.000 1.147 252 Y CB -0.832 37.542 38.460 -0.144 0.000 0.987 252 Y HN 0.009 nan 8.280 nan 0.000 0.509 253 V N 0.106 119.466 119.914 -0.923 0.000 2.295 253 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 253 V C 2.518 178.354 176.094 -0.430 0.000 1.049 253 V CA 1.923 63.678 62.300 -0.908 0.000 1.024 253 V CB -0.953 30.478 31.823 -0.654 0.000 0.648 253 V HN 0.424 nan 8.190 nan 0.000 0.447 254 V N -0.267 119.483 119.914 -0.274 0.000 2.343 254 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 254 V C 2.553 178.570 176.094 -0.127 0.000 1.051 254 V CA 2.303 64.508 62.300 -0.158 0.000 1.036 254 V CB -0.669 31.090 31.823 -0.106 0.000 0.654 254 V HN 0.554 nan 8.190 nan 0.000 0.451 255 S N 0.188 115.820 115.700 -0.114 0.000 2.399 255 S HA -0.156 4.313 4.470 -0.000 0.000 0.231 255 S C 2.100 176.663 174.600 -0.062 0.000 1.022 255 S CA 1.431 59.593 58.200 -0.064 0.000 0.983 255 S CB -0.377 62.809 63.200 -0.024 0.000 0.803 255 S HN 0.663 nan 8.310 nan 0.000 0.480 256 A N 0.258 123.016 122.820 -0.103 0.000 2.021 256 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 256 A C 1.029 178.561 177.584 -0.087 0.000 1.163 256 A CA 1.057 53.044 52.037 -0.082 0.000 0.676 256 A CB 0.095 19.023 19.000 -0.120 0.000 0.818 256 A HN 0.375 nan 8.150 nan 0.000 0.453 257 D N -1.469 118.862 120.400 -0.115 0.000 3.118 257 D HA 0.098 4.738 4.640 -0.000 0.000 0.286 257 D C 0.642 176.896 176.300 -0.078 0.000 1.255 257 D CA -0.207 53.741 54.000 -0.087 0.000 0.748 257 D CB -0.092 40.649 40.800 -0.099 0.000 1.332 257 D HN 0.327 nan 8.370 nan 0.000 0.575 258 E N 0.521 120.684 120.200 -0.061 0.000 2.097 258 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 258 E C 0.818 177.399 176.600 -0.032 0.000 1.000 258 E CA 0.920 57.291 56.400 -0.048 0.000 0.804 258 E CB 0.329 30.007 29.700 -0.036 0.000 0.740 258 E HN 0.270 nan 8.360 nan 0.000 0.454 259 R N 0.403 120.889 120.500 -0.024 0.000 2.515 259 R HA 0.088 4.428 4.340 -0.000 0.000 0.294 259 R C -0.384 175.905 176.300 -0.018 0.000 1.021 259 R CA 0.099 56.191 56.100 -0.013 0.000 1.081 259 R CB 0.171 30.470 30.300 -0.001 0.000 1.263 259 R HN 0.223 nan 8.270 nan 0.000 0.557 260 E N 0.157 120.340 120.200 -0.030 0.000 2.252 260 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 260 E C 0.536 177.124 176.600 -0.019 0.000 1.352 260 E CA 0.207 56.590 56.400 -0.028 0.000 0.682 260 E CB -0.910 28.777 29.700 -0.023 0.000 1.142 260 E HN 0.634 nan 8.360 nan 0.000 0.367 261 G N 0.120 108.908 108.800 -0.021 0.000 2.838 261 G HA2 0.389 4.349 3.960 -0.000 0.000 0.210 261 G HA3 0.389 4.349 3.960 -0.000 0.000 0.210 261 G C 0.862 175.754 174.900 -0.013 0.000 1.153 261 G CA 0.829 45.921 45.100 -0.014 0.000 0.778 261 G HN 0.666 nan 8.290 nan 0.000 0.539 262 G N -0.067 108.721 108.800 -0.019 0.000 4.302 262 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.137 262 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.137 262 G C 1.047 175.934 174.900 -0.022 0.000 1.147 262 G CA 0.420 45.511 45.100 -0.014 0.000 1.041 262 G HN 0.218 nan 8.290 nan 0.000 0.344 263 L N 1.622 122.822 121.223 -0.038 0.000 2.081 263 L HA 0.178 4.517 4.340 -0.000 0.000 0.212 263 L C 2.557 179.383 176.870 -0.072 0.000 1.080 263 L CA 2.728 57.534 54.840 -0.056 0.000 0.754 263 L CB -0.326 41.678 42.059 -0.092 0.000 0.893 263 L HN 0.372 nan 8.230 nan 0.000 0.433 264 R N -0.530 119.920 120.500 -0.082 0.000 2.189 264 R HA -0.139 4.201 4.340 -0.000 0.000 0.223 264 R C 1.940 178.215 176.300 -0.041 0.000 1.092 264 R CA 1.368 57.418 56.100 -0.082 0.000 0.989 264 R CB -0.359 29.892 30.300 -0.082 0.000 0.876 264 R HN 0.609 nan 8.270 nan 0.000 0.457 265 N N 0.266 118.955 118.700 -0.018 0.000 2.192 265 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 265 N C 1.519 177.046 175.510 0.029 0.000 1.013 265 N CA 1.252 54.306 53.050 0.008 0.000 0.863 265 N CB -0.132 38.370 38.487 0.026 0.000 0.990 265 N HN 0.219 nan 8.380 nan 0.000 0.430 266 L N 0.768 122.010 121.223 0.032 0.000 2.127 266 L HA -0.160 4.179 4.340 -0.000 0.000 0.211 266 L C 1.828 178.757 176.870 0.098 0.000 1.089 266 L CA 0.807 55.692 54.840 0.075 0.000 0.757 266 L CB -0.463 41.639 42.059 0.073 0.000 0.899 266 L HN 0.277 nan 8.230 nan 0.000 0.434 267 L N -0.551 120.694 121.223 0.036 0.000 2.456 267 L HA -0.145 4.195 4.340 -0.000 0.000 0.224 267 L C 1.730 178.525 176.870 -0.125 0.000 1.148 267 L CA 0.775 55.619 54.840 0.006 0.000 0.825 267 L CB -0.589 41.450 42.059 -0.034 0.000 0.937 267 L HN 0.388 nan 8.230 nan 0.000 0.450 268 N N -0.690 117.946 118.700 -0.106 0.000 2.314 268 N HA -0.054 4.686 4.740 -0.000 0.000 0.200 268 N C 0.089 175.630 175.510 0.051 0.000 1.135 268 N CA -0.375 52.538 53.050 -0.228 0.000 0.835 268 N CB 0.281 38.726 38.487 -0.070 0.000 0.989 268 N HN 0.201 nan 8.380 nan 0.000 0.478 269 W N 0.989 122.287 121.300 -0.002 0.000 2.257 269 W HA 0.119 4.779 4.660 0.000 0.000 0.337 269 W C 1.342 177.963 176.519 0.169 0.000 1.321 269 W CA 1.633 59.019 57.345 0.069 0.000 1.267 269 W CB 0.070 29.560 29.460 0.049 0.000 1.187 269 W HN 0.293 nan 8.180 nan 0.000 0.565 270 G N 3.221 111.624 108.800 -0.663 0.000 2.284 270 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.247 270 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.247 270 G C 0.841 175.530 174.900 -0.353 0.000 1.012 270 G CA 0.659 45.354 45.100 -0.674 0.000 0.618 270 G HN 0.698 nan 8.290 nan 0.000 0.521 271 H N 0.788 119.664 119.070 -0.323 0.000 2.544 271 H HA 0.358 4.914 4.556 0.000 0.000 0.269 271 H C 2.676 177.872 175.328 -0.220 0.000 0.970 271 H CA 1.358 57.179 56.048 -0.378 0.000 1.219 271 H CB 0.187 29.705 29.762 -0.408 0.000 1.421 271 H HN 0.436 nan 8.280 nan 0.000 0.555 272 S N 0.124 115.825 115.700 0.001 0.000 2.345 272 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 272 S C 2.147 176.748 174.600 0.002 0.000 1.031 272 S CA 1.163 59.384 58.200 0.034 0.000 0.996 272 S CB -0.102 63.120 63.200 0.038 0.000 0.882 272 S HN 0.317 nan 8.310 nan 0.000 0.445 273 I N 1.498 122.036 120.570 -0.054 0.000 2.353 273 I HA -0.057 4.112 4.170 -0.000 0.000 0.248 273 I C 2.696 178.756 176.117 -0.095 0.000 1.119 273 I CA 0.916 62.177 61.300 -0.066 0.000 1.417 273 I CB -0.913 37.035 38.000 -0.086 0.000 1.078 273 I HN 0.364 nan 8.210 nan 0.000 0.421 274 G N 0.068 108.754 108.800 -0.190 0.000 2.459 274 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 274 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 274 G C 1.445 176.264 174.900 -0.136 0.000 1.183 274 G CA 0.884 45.823 45.100 -0.268 0.000 0.776 274 G HN 0.443 nan 8.290 nan 0.000 0.552 275 H N 0.193 119.223 119.070 -0.068 0.000 2.491 275 H HA 0.176 4.731 4.556 -0.001 0.000 0.290 275 H C 2.840 178.169 175.328 0.001 0.000 1.050 275 H CA 0.356 56.406 56.048 0.003 0.000 1.309 275 H CB 0.236 30.032 29.762 0.058 0.000 1.392 275 H HN 0.446 nan 8.280 nan 0.000 0.554 276 A N 0.766 123.652 122.820 0.110 0.000 1.898 276 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 276 A C 2.262 179.874 177.584 0.047 0.000 1.181 276 A CA 1.033 53.112 52.037 0.070 0.000 0.620 276 A CB -0.454 18.573 19.000 0.044 0.000 0.819 276 A HN 0.302 nan 8.150 nan 0.000 0.442 277 I N -0.704 119.875 120.570 0.015 0.000 2.202 277 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 277 I C 2.540 178.665 176.117 0.013 0.000 1.091 277 I CA 1.720 63.018 61.300 -0.003 0.000 1.368 277 I CB -0.308 37.667 38.000 -0.042 0.000 1.058 277 I HN 0.479 nan 8.210 nan 0.000 0.410 278 E N 1.174 121.393 120.200 0.030 0.000 2.110 278 E HA -0.244 4.105 4.350 -0.000 0.000 0.193 278 E C 2.266 178.898 176.600 0.055 0.000 0.988 278 E CA 1.172 57.605 56.400 0.056 0.000 0.804 278 E CB -0.017 29.761 29.700 0.130 0.000 0.745 278 E HN 0.495 nan 8.360 nan 0.000 0.458 279 A N 0.678 123.533 122.820 0.058 0.000 1.978 279 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 279 A C 2.032 179.637 177.584 0.035 0.000 1.170 279 A CA 1.296 53.360 52.037 0.044 0.000 0.636 279 A CB -0.450 18.582 19.000 0.054 0.000 0.810 279 A HN 0.321 nan 8.150 nan 0.000 0.448 280 I N -1.213 119.376 120.570 0.031 0.000 2.494 280 I HA -0.062 4.108 4.170 -0.000 0.000 0.250 280 I C 1.811 177.935 176.117 0.011 0.000 1.112 280 I CA 0.737 62.048 61.300 0.018 0.000 1.438 280 I CB -0.134 37.875 38.000 0.014 0.000 1.111 280 I HN 0.185 nan 8.210 nan 0.000 0.431 281 L N -0.212 121.017 121.223 0.011 0.000 2.585 281 L HA 0.111 4.451 4.340 -0.000 0.000 0.226 281 L C 1.202 178.079 176.870 0.010 0.000 1.113 281 L CA 0.035 54.879 54.840 0.006 0.000 0.876 281 L CB -0.160 41.897 42.059 -0.002 0.000 1.072 281 L HN 0.161 nan 8.230 nan 0.000 0.468 282 T N 1.168 115.733 114.554 0.018 0.000 2.899 282 T HA 0.185 4.534 4.350 -0.000 0.000 0.295 282 T C -1.702 173.005 174.700 0.013 0.000 1.033 282 T CA -1.274 60.838 62.100 0.020 0.000 1.084 282 T CB 1.205 70.090 68.868 0.028 0.000 0.979 282 T HN -0.030 nan 8.240 nan 0.000 0.532 283 P HA 0.186 nan 4.420 nan 0.000 0.262 283 P C 0.529 177.836 177.300 0.012 0.000 1.304 283 P CA 0.117 63.225 63.100 0.013 0.000 0.859 283 P CB 0.361 32.067 31.700 0.010 0.000 1.310 284 Q N -0.239 119.566 119.800 0.009 0.000 2.119 284 Q HA 0.032 4.372 4.340 -0.000 0.000 0.201 284 Q C 0.898 176.903 176.000 0.008 0.000 0.972 284 Q CA 1.127 56.934 55.803 0.007 0.000 0.847 284 Q CB -0.114 28.627 28.738 0.004 0.000 0.903 284 Q HN 0.261 nan 8.270 nan 0.000 0.433 285 I N 1.000 121.575 120.570 0.008 0.000 2.441 285 I HA 0.252 4.421 4.170 -0.000 0.000 0.295 285 I C -0.032 176.093 176.117 0.013 0.000 0.994 285 I CA -0.842 60.461 61.300 0.004 0.000 1.144 285 I CB 1.058 39.054 38.000 -0.007 0.000 1.314 285 I HN 0.076 nan 8.210 nan 0.000 0.445 286 L N 3.865 125.095 121.223 0.013 0.000 2.468 286 L HA 0.221 4.560 4.340 -0.000 0.000 0.254 286 L C 1.725 178.617 176.870 0.037 0.000 1.171 286 L CA -0.452 54.409 54.840 0.035 0.000 0.809 286 L CB 0.172 42.251 42.059 0.033 0.000 1.155 286 L HN 0.598 nan 8.230 nan 0.000 0.473 287 H N 0.848 119.904 119.070 -0.022 0.000 2.321 287 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 287 H C 1.795 177.070 175.328 -0.088 0.000 1.087 287 H CA 1.955 57.982 56.048 -0.036 0.000 1.319 287 H CB -0.122 29.641 29.762 0.001 0.000 1.379 287 H HN 0.745 nan 8.280 nan 0.000 0.501 288 G N -0.157 108.575 108.800 -0.113 0.000 2.422 288 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 288 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 288 G C 1.596 176.377 174.900 -0.198 0.000 1.146 288 G CA 0.857 45.844 45.100 -0.188 0.000 0.769 288 G HN 0.528 nan 8.290 nan 0.000 0.547 289 E N -0.624 119.500 120.200 -0.126 0.000 2.072 289 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 289 E C 2.589 179.103 176.600 -0.144 0.000 0.985 289 E CA 0.997 57.337 56.400 -0.100 0.000 0.801 289 E CB -0.161 29.509 29.700 -0.049 0.000 0.750 289 E HN 0.428 nan 8.360 nan 0.000 0.452 290 C N 0.180 119.373 119.300 -0.178 0.000 2.440 290 C HA -0.044 4.416 4.460 -0.000 0.000 0.278 290 C C 2.641 177.439 174.990 -0.320 0.000 1.295 290 C CA 0.153 59.050 59.018 -0.201 0.000 1.738 290 C CB -0.507 27.138 27.740 -0.158 0.000 1.987 290 C HN 0.248 nan 8.230 nan 0.000 0.492 291 V N 1.282 120.908 119.914 -0.480 0.000 2.667 291 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 291 V C 2.642 178.493 176.094 -0.405 0.000 1.065 291 V CA 1.904 63.846 62.300 -0.598 0.000 1.083 291 V CB -1.055 30.260 31.823 -0.848 0.000 0.692 291 V HN 0.586 nan 8.190 nan 0.000 0.468 292 A N 0.260 122.911 122.820 -0.282 0.000 1.877 292 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 292 A C 2.136 179.610 177.584 -0.183 0.000 1.186 292 A CA 1.868 53.789 52.037 -0.193 0.000 0.620 292 A CB -0.480 18.452 19.000 -0.113 0.000 0.822 292 A HN 0.507 nan 8.150 nan 0.000 0.443 293 I N -0.320 120.148 120.570 -0.170 0.000 2.315 293 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 293 I C 2.636 178.647 176.117 -0.177 0.000 1.117 293 I CA 0.970 62.188 61.300 -0.137 0.000 1.404 293 I CB -0.540 37.397 38.000 -0.106 0.000 1.071 293 I HN 0.387 nan 8.210 nan 0.000 0.419 294 G N 0.676 109.327 108.800 -0.248 0.000 2.422 294 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 294 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 294 G C 1.746 176.413 174.900 -0.390 0.000 1.146 294 G CA 0.444 45.371 45.100 -0.288 0.000 0.769 294 G HN 0.210 nan 8.290 nan 0.000 0.547 295 M N 0.007 119.298 119.600 -0.515 0.000 2.086 295 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 295 M C 2.700 178.804 176.300 -0.327 0.000 1.067 295 M CA 0.986 55.812 55.300 -0.790 0.000 1.116 295 M CB -0.350 31.735 32.600 -0.860 0.000 1.348 295 M HN 0.113 nan 8.290 nan 0.000 0.407 296 V N 0.734 120.550 119.914 -0.164 0.000 2.287 296 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 296 V C 2.209 178.287 176.094 -0.026 0.000 1.053 296 V CA 1.891 64.169 62.300 -0.036 0.000 1.027 296 V CB -0.740 31.067 31.823 -0.027 0.000 0.646 296 V HN 0.457 nan 8.190 nan 0.000 0.447 297 K N -0.244 120.114 120.400 -0.070 0.000 2.097 297 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 297 K C 2.091 178.679 176.600 -0.020 0.000 1.050 297 K CA 1.526 57.786 56.287 -0.045 0.000 0.938 297 K CB -0.187 32.275 32.500 -0.064 0.000 0.718 297 K HN 0.574 nan 8.250 nan 0.000 0.442 298 E N 0.565 120.738 120.200 -0.045 0.000 2.208 298 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 298 E C 2.004 178.715 176.600 0.185 0.000 0.988 298 E CA 0.705 57.133 56.400 0.046 0.000 0.828 298 E CB -0.006 29.690 29.700 -0.007 0.000 0.763 298 E HN 0.302 nan 8.360 nan 0.000 0.478 299 A N 1.683 124.633 122.820 0.217 0.000 1.873 299 A HA -0.219 4.100 4.320 -0.000 0.000 0.215 299 A C 1.917 179.577 177.584 0.127 0.000 1.186 299 A CA 1.292 53.478 52.037 0.248 0.000 0.616 299 A CB -0.361 18.797 19.000 0.264 0.000 0.823 299 A HN 0.133 nan 8.150 nan 0.000 0.442 300 E N -0.707 119.544 120.200 0.086 0.000 2.160 300 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 300 E C 1.891 178.536 176.600 0.076 0.000 0.991 300 E CA 1.255 57.693 56.400 0.064 0.000 0.810 300 E CB -0.256 29.464 29.700 0.033 0.000 0.742 300 E HN 0.537 nan 8.360 nan 0.000 0.466 301 L N 0.643 121.907 121.223 0.067 0.000 2.056 301 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 301 L C 2.159 179.083 176.870 0.089 0.000 1.078 301 L CA 1.886 56.768 54.840 0.071 0.000 0.749 301 L CB -0.461 41.624 42.059 0.043 0.000 0.901 301 L HN 0.016 nan 8.230 nan 0.000 0.433 302 A N -0.359 122.504 122.820 0.072 0.000 1.969 302 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 302 A C 2.531 180.122 177.584 0.012 0.000 1.169 302 A CA 1.540 53.589 52.037 0.019 0.000 0.635 302 A CB -0.626 18.387 19.000 0.022 0.000 0.810 302 A HN 0.524 nan 8.150 nan 0.000 0.445 303 R N -1.150 119.378 120.500 0.047 0.000 2.066 303 R HA -0.217 4.122 4.340 -0.000 0.000 0.232 303 R C 2.160 178.484 176.300 0.040 0.000 1.131 303 R CA 1.966 58.087 56.100 0.035 0.000 0.955 303 R CB -0.552 29.778 30.300 0.049 0.000 0.851 303 R HN 0.704 nan 8.270 nan 0.000 0.432 304 H N 0.452 119.514 119.070 -0.015 0.000 2.353 304 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 304 H C 1.649 176.959 175.328 -0.030 0.000 1.103 304 H CA 2.044 58.082 56.048 -0.017 0.000 1.293 304 H CB -0.163 29.592 29.762 -0.011 0.000 1.372 304 H HN 0.215 nan 8.280 nan 0.000 0.501 305 L N -0.461 120.739 121.223 -0.039 0.000 2.610 305 L HA 0.116 4.456 4.340 -0.000 0.000 0.232 305 L C 1.715 178.505 176.870 -0.134 0.000 1.149 305 L CA 0.526 55.300 54.840 -0.110 0.000 0.872 305 L CB -0.121 41.891 42.059 -0.078 0.000 0.992 305 L HN 0.676 nan 8.230 nan 0.000 0.447 306 G N 0.155 108.887 108.800 -0.114 0.000 2.155 306 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 306 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 306 G C 0.749 175.602 174.900 -0.078 0.000 0.983 306 G CA 0.601 45.648 45.100 -0.089 0.000 0.676 306 G HN 0.429 nan 8.290 nan 0.000 0.528 307 I N -0.788 119.722 120.570 -0.101 0.000 2.867 307 I HA 0.321 4.491 4.170 -0.000 0.000 0.265 307 I C 1.318 177.402 176.117 -0.055 0.000 1.162 307 I CA 0.456 61.690 61.300 -0.109 0.000 1.471 307 I CB 0.174 38.024 38.000 -0.250 0.000 1.123 307 I HN 0.168 nan 8.210 nan 0.000 0.440 308 L N 1.693 122.889 121.223 -0.045 0.000 2.329 308 L HA 0.391 4.730 4.340 -0.000 0.000 0.279 308 L C -0.455 176.403 176.870 -0.020 0.000 1.014 308 L CA -0.654 54.167 54.840 -0.031 0.000 0.814 308 L CB 1.618 43.667 42.059 -0.016 0.000 1.257 308 L HN 0.030 nan 8.230 nan 0.000 0.424 309 K N 2.174 122.561 120.400 -0.022 0.000 2.237 309 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 309 K C 1.070 177.667 176.600 -0.005 0.000 1.015 309 K CA 0.104 56.383 56.287 -0.014 0.000 0.949 309 K CB 1.108 33.598 32.500 -0.017 0.000 0.976 309 K HN 0.813 nan 8.250 nan 0.000 0.472 310 G N 1.225 110.027 108.800 0.003 0.000 2.469 310 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 310 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 310 G C 1.307 176.215 174.900 0.013 0.000 1.136 310 G CA 0.616 45.724 45.100 0.012 0.000 0.759 310 G HN 0.384 nan 8.290 nan 0.000 0.562 311 V N 1.347 121.265 119.914 0.006 0.000 2.407 311 V HA -0.140 3.979 4.120 -0.000 0.000 0.248 311 V C 3.278 179.375 176.094 0.004 0.000 1.055 311 V CA 1.980 64.284 62.300 0.008 0.000 1.049 311 V CB -0.725 31.100 31.823 0.003 0.000 0.662 311 V HN 0.493 nan 8.190 nan 0.000 0.455 312 A N -0.331 122.481 122.820 -0.014 0.000 1.930 312 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 312 A C 2.372 179.953 177.584 -0.006 0.000 1.175 312 A CA 1.800 53.813 52.037 -0.040 0.000 0.627 312 A CB -0.544 18.412 19.000 -0.073 0.000 0.815 312 A HN 0.343 nan 8.150 nan 0.000 0.443 313 V N 0.064 119.992 119.914 0.023 0.000 2.343 313 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 313 V C 2.773 178.909 176.094 0.069 0.000 1.051 313 V CA 2.355 64.690 62.300 0.058 0.000 1.036 313 V CB -0.890 30.966 31.823 0.056 0.000 0.654 313 V HN 0.561 nan 8.190 nan 0.000 0.451 314 S N -0.561 115.172 115.700 0.054 0.000 2.368 314 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 314 S C 2.104 176.757 174.600 0.088 0.000 1.030 314 S CA 1.749 59.985 58.200 0.061 0.000 0.999 314 S CB -0.396 62.831 63.200 0.046 0.000 0.844 314 S HN 0.529 nan 8.310 nan 0.000 0.459 315 R N 0.672 121.225 120.500 0.088 0.000 2.120 315 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 315 R C 2.057 178.510 176.300 0.255 0.000 1.123 315 R CA 1.084 57.271 56.100 0.144 0.000 0.975 315 R CB -0.277 30.078 30.300 0.091 0.000 0.866 315 R HN 0.389 nan 8.270 nan 0.000 0.446 316 I N -0.302 120.388 120.570 0.200 0.000 2.286 316 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 316 I C 2.124 178.395 176.117 0.255 0.000 1.104 316 I CA 0.773 62.265 61.300 0.320 0.000 1.397 316 I CB -0.092 38.069 38.000 0.268 0.000 1.072 316 I HN 0.002 nan 8.210 nan 0.000 0.417 317 V N 1.025 121.037 119.914 0.163 0.000 2.287 317 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 317 V C 2.418 178.580 176.094 0.112 0.000 1.053 317 V CA 1.961 64.328 62.300 0.112 0.000 1.027 317 V CB -0.681 31.188 31.823 0.077 0.000 0.646 317 V HN 0.384 nan 8.190 nan 0.000 0.447 318 K N -1.028 119.443 120.400 0.119 0.000 2.097 318 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 318 K C 2.266 178.931 176.600 0.108 0.000 1.049 318 K CA 1.626 57.972 56.287 0.099 0.000 0.933 318 K CB -0.532 32.022 32.500 0.091 0.000 0.717 318 K HN 0.565 nan 8.250 nan 0.000 0.442 319 C N 1.016 120.416 119.300 0.167 0.000 2.446 319 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 319 C C 2.390 177.484 174.990 0.173 0.000 1.275 319 C CA 0.405 59.504 59.018 0.135 0.000 1.727 319 C CB -0.865 26.918 27.740 0.072 0.000 2.010 319 C HN 0.386 nan 8.230 nan 0.000 0.486 320 L N 1.215 122.536 121.223 0.162 0.000 2.046 320 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 320 L C 3.000 179.944 176.870 0.124 0.000 1.077 320 L CA 1.745 56.666 54.840 0.136 0.000 0.747 320 L CB -0.721 41.393 42.059 0.091 0.000 0.896 320 L HN 0.417 nan 8.230 nan 0.000 0.432 321 A N -0.156 122.717 122.820 0.089 0.000 1.969 321 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 321 A C 2.489 180.097 177.584 0.039 0.000 1.169 321 A CA 1.479 53.551 52.037 0.058 0.000 0.635 321 A CB -0.623 18.401 19.000 0.041 0.000 0.810 321 A HN 0.394 nan 8.150 nan 0.000 0.445 322 A N -1.837 120.995 122.820 0.021 0.000 2.019 322 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 322 A C 1.810 179.283 177.584 -0.184 0.000 1.164 322 A CA 1.259 53.244 52.037 -0.088 0.000 0.644 322 A CB -0.630 18.290 19.000 -0.133 0.000 0.805 322 A HN 0.584 nan 8.150 nan 0.000 0.449 323 Y N -0.950 119.356 120.300 0.010 0.000 2.466 323 Y HA 0.330 4.879 4.550 -0.000 0.000 0.272 323 Y C 1.791 177.713 175.900 0.036 0.000 1.169 323 Y CA 0.331 58.449 58.100 0.030 0.000 1.285 323 Y CB 0.161 38.638 38.460 0.029 0.000 1.078 323 Y HN 0.443 nan 8.280 nan 0.000 0.523 324 G N 0.398 109.267 108.800 0.115 0.000 2.132 324 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 324 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 324 G C -0.084 174.862 174.900 0.076 0.000 0.989 324 G CA -0.089 45.059 45.100 0.080 0.000 0.676 324 G HN 0.227 nan 8.290 nan 0.000 0.522 325 L N 1.755 123.028 121.223 0.083 0.000 2.399 325 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 325 L C -1.300 175.584 176.870 0.023 0.000 1.114 325 L CA -2.254 52.612 54.840 0.044 0.000 0.804 325 L CB 1.040 43.120 42.059 0.035 0.000 1.146 325 L HN -0.035 nan 8.230 nan 0.000 0.451 326 P HA 0.078 nan 4.420 nan 0.000 0.275 326 P C -0.101 177.190 177.300 -0.015 0.000 1.228 326 P CA -0.240 62.855 63.100 -0.007 0.000 0.786 326 P CB 1.000 32.688 31.700 -0.019 0.000 0.927 327 T N -2.425 112.124 114.554 -0.009 0.000 3.091 327 T HA 0.278 4.628 4.350 -0.000 0.000 0.277 327 T C 0.387 175.076 174.700 -0.019 0.000 0.996 327 T CA -0.228 61.865 62.100 -0.012 0.000 0.897 327 T CB -0.306 68.569 68.868 0.011 0.000 1.109 327 T HN 0.563 nan 8.240 nan 0.000 0.534 328 S N -0.043 115.644 115.700 -0.021 0.000 2.570 328 S HA 0.534 5.004 4.470 -0.000 0.000 0.270 328 S C 0.153 174.739 174.600 -0.024 0.000 1.149 328 S CA -0.912 57.275 58.200 -0.022 0.000 0.837 328 S CB 0.963 64.156 63.200 -0.012 0.000 1.124 328 S HN 0.124 nan 8.310 nan 0.000 0.465 329 L N 1.694 122.902 121.223 -0.025 0.000 2.551 329 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 329 L C 1.970 178.831 176.870 -0.016 0.000 1.153 329 L CA 0.718 55.544 54.840 -0.024 0.000 0.851 329 L CB -0.296 41.749 42.059 -0.023 0.000 0.959 329 L HN 0.682 nan 8.230 nan 0.000 0.451 330 K N -0.726 119.666 120.400 -0.013 0.000 2.393 330 K HA -0.003 4.316 4.320 -0.000 0.000 0.193 330 K C 0.477 177.073 176.600 -0.007 0.000 1.026 330 K CA -0.192 56.090 56.287 -0.009 0.000 1.064 330 K CB 0.038 32.533 32.500 -0.007 0.000 0.833 330 K HN 0.190 nan 8.250 nan 0.000 0.521 331 D N 1.116 121.511 120.400 -0.008 0.000 2.658 331 D HA -0.121 4.519 4.640 -0.000 0.000 0.230 331 D C 0.950 177.247 176.300 -0.004 0.000 1.118 331 D CA 0.109 54.105 54.000 -0.005 0.000 0.848 331 D CB 1.027 41.823 40.800 -0.006 0.000 1.160 331 D HN 0.201 nan 8.370 nan 0.000 0.497 332 A N 5.866 128.685 122.820 -0.002 0.000 1.917 332 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 332 A C 2.186 179.769 177.584 -0.000 0.000 1.182 332 A CA 1.492 53.529 52.037 -0.001 0.000 0.633 332 A CB -0.187 18.813 19.000 0.000 0.000 0.819 332 A HN 0.766 nan 8.150 nan 0.000 0.448 333 R N -0.523 119.977 120.500 0.001 0.000 2.096 333 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 333 R C 1.991 178.291 176.300 0.000 0.000 1.127 333 R CA 1.485 57.587 56.100 0.002 0.000 0.968 333 R CB -0.479 29.824 30.300 0.005 0.000 0.861 333 R HN 0.550 nan 8.270 nan 0.000 0.440 334 I N 0.669 121.238 120.570 -0.003 0.000 2.252 334 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 334 I C 2.419 178.533 176.117 -0.005 0.000 1.102 334 I CA 1.335 62.632 61.300 -0.006 0.000 1.385 334 I CB -0.256 37.737 38.000 -0.011 0.000 1.064 334 I HN 0.167 nan 8.210 nan 0.000 0.414 335 R N 1.061 121.558 120.500 -0.005 0.000 2.096 335 R HA -0.186 4.153 4.340 -0.000 0.000 0.235 335 R C 2.647 178.945 176.300 -0.003 0.000 1.127 335 R CA 1.893 57.990 56.100 -0.004 0.000 0.968 335 R CB -0.503 29.794 30.300 -0.004 0.000 0.861 335 R HN 0.354 nan 8.270 nan 0.000 0.440 336 K N 1.145 121.544 120.400 -0.001 0.000 2.097 336 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 336 K C 1.911 178.511 176.600 -0.000 0.000 1.049 336 K CA 1.403 57.690 56.287 -0.000 0.000 0.933 336 K CB -0.764 31.736 32.500 0.001 0.000 0.717 336 K HN 0.185 nan 8.250 nan 0.000 0.442 337 L N 1.181 122.404 121.223 0.000 0.000 2.558 337 L HA 0.066 4.405 4.340 -0.000 0.000 0.225 337 L C 1.837 178.707 176.870 -0.000 0.000 1.128 337 L CA 1.219 56.059 54.840 0.001 0.000 0.868 337 L CB 0.262 42.323 42.059 0.002 0.000 1.006 337 L HN 0.561 nan 8.230 nan 0.000 0.454 338 T N -3.374 111.179 114.554 -0.002 0.000 3.252 338 T HA 0.449 4.798 4.350 -0.000 0.000 0.286 338 T C 0.610 175.308 174.700 -0.004 0.000 1.013 338 T CA -0.191 61.908 62.100 -0.003 0.000 0.914 338 T CB 0.208 69.074 68.868 -0.004 0.000 1.131 338 T HN 0.093 nan 8.240 nan 0.000 0.529 339 A N 0.616 123.434 122.820 -0.003 0.000 2.573 339 A HA 0.480 4.799 4.320 -0.000 0.000 0.250 339 A C 1.721 179.302 177.584 -0.004 0.000 1.049 339 A CA 0.676 52.711 52.037 -0.004 0.000 0.767 339 A CB -1.197 17.801 19.000 -0.003 0.000 0.965 339 A HN 1.766 nan 8.150 nan 0.000 0.514 340 G N 1.779 110.576 108.800 -0.005 0.000 2.179 340 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 340 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 340 G C 0.150 175.046 174.900 -0.007 0.000 0.990 340 G CA 0.462 45.558 45.100 -0.006 0.000 0.646 340 G HN 0.853 nan 8.290 nan 0.000 0.517 341 K N 0.248 120.644 120.400 -0.007 0.000 2.345 341 K HA 0.589 4.909 4.320 -0.000 0.000 0.255 341 K C -1.073 175.522 176.600 -0.008 0.000 0.934 341 K CA -0.479 55.804 56.287 -0.007 0.000 0.801 341 K CB 1.926 34.422 32.500 -0.005 0.000 1.137 341 K HN 0.426 nan 8.250 nan 0.000 0.424 342 H N 0.397 119.462 119.070 -0.009 0.000 2.980 342 H HA 0.467 5.023 4.556 -0.000 0.000 0.367 342 H C -1.400 173.922 175.328 -0.009 0.000 1.206 342 H CA -0.875 55.167 56.048 -0.010 0.000 1.126 342 H CB 1.056 30.812 29.762 -0.011 0.000 1.838 342 H HN 0.785 nan 8.280 nan 0.000 0.552 343 C N 4.177 123.472 119.300 -0.009 0.000 2.239 343 C HA 0.599 5.059 4.460 -0.000 0.000 0.323 343 C C 0.939 175.925 174.990 -0.006 0.000 1.205 343 C CA -0.135 58.879 59.018 -0.006 0.000 1.584 343 C CB -1.285 26.451 27.740 -0.007 0.000 2.201 343 C HN 0.878 nan 8.230 nan 0.000 0.475 344 S N 2.509 118.206 115.700 -0.006 0.000 2.603 344 S HA 0.323 4.792 4.470 -0.000 0.000 0.268 344 S C 1.002 175.603 174.600 0.002 0.000 1.317 344 S CA -0.511 57.686 58.200 -0.006 0.000 1.012 344 S CB 0.882 64.076 63.200 -0.011 0.000 0.926 344 S HN 0.473 nan 8.310 nan 0.000 0.539 345 V N 1.609 121.524 119.914 0.001 0.000 2.343 345 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 345 V C 2.214 178.321 176.094 0.022 0.000 1.051 345 V CA 2.192 64.495 62.300 0.005 0.000 1.036 345 V CB -0.941 30.881 31.823 -0.002 0.000 0.654 345 V HN 0.863 nan 8.190 nan 0.000 0.451 346 D N -0.470 119.942 120.400 0.020 0.000 2.117 346 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 346 D C 2.201 178.542 176.300 0.069 0.000 0.987 346 D CA 1.520 55.543 54.000 0.039 0.000 0.829 346 D CB -0.197 40.613 40.800 0.016 0.000 0.961 346 D HN 0.428 nan 8.370 nan 0.000 0.460 347 Q N 0.537 120.359 119.800 0.037 0.000 2.084 347 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 347 Q C 2.282 178.352 176.000 0.116 0.000 0.978 347 Q CA 0.906 56.742 55.803 0.055 0.000 0.844 347 Q CB -0.378 28.364 28.738 0.006 0.000 0.898 347 Q HN 0.283 nan 8.270 nan 0.000 0.426 348 L N -0.774 120.491 121.223 0.070 0.000 2.017 348 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 348 L C 2.394 179.310 176.870 0.077 0.000 1.073 348 L CA 1.035 55.912 54.840 0.062 0.000 0.745 348 L CB -0.490 41.585 42.059 0.027 0.000 0.894 348 L HN 0.345 nan 8.230 nan 0.000 0.432 349 M N -1.166 118.481 119.600 0.078 0.000 2.117 349 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 349 M C 2.387 178.744 176.300 0.095 0.000 1.065 349 M CA 1.763 57.104 55.300 0.069 0.000 1.114 349 M CB -1.071 31.566 32.600 0.061 0.000 1.361 349 M HN 0.180 nan 8.290 nan 0.000 0.408 350 F N 2.058 122.007 119.950 -0.000 0.000 2.095 350 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 350 F C 1.993 177.795 175.800 0.003 0.000 1.104 350 F CA 1.709 59.710 58.000 0.001 0.000 1.232 350 F CB -0.388 38.612 39.000 -0.001 0.000 0.987 350 F HN 0.225 nan 8.300 nan 0.000 0.475 351 N N 0.231 119.042 118.700 0.185 0.000 2.166 351 N HA -0.175 4.564 4.740 -0.000 0.000 0.186 351 N C 1.866 177.372 175.510 -0.007 0.000 1.019 351 N CA 1.697 54.796 53.050 0.083 0.000 0.856 351 N CB -0.493 38.067 38.487 0.121 0.000 0.993 351 N HN 0.383 nan 8.380 nan 0.000 0.426 352 M N 0.030 119.633 119.600 0.004 0.000 2.460 352 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 352 M C 1.820 178.094 176.300 -0.043 0.000 1.071 352 M CA 0.686 55.984 55.300 -0.004 0.000 1.096 352 M CB -0.102 32.503 32.600 0.009 0.000 1.408 352 M HN 0.121 nan 8.290 nan 0.000 0.463 353 A N 0.136 122.891 122.820 -0.109 0.000 2.066 353 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 353 A C 1.886 179.384 177.584 -0.143 0.000 1.157 353 A CA 0.947 52.898 52.037 -0.144 0.000 0.670 353 A CB -0.562 18.293 19.000 -0.241 0.000 0.804 353 A HN 0.481 nan 8.150 nan 0.000 0.453 354 L N 0.012 121.148 121.223 -0.144 0.000 2.591 354 L HA 0.045 4.385 4.340 -0.000 0.000 0.228 354 L C 0.547 177.386 176.870 -0.051 0.000 1.133 354 L CA -0.186 54.590 54.840 -0.106 0.000 0.880 354 L CB -0.101 41.895 42.059 -0.106 0.000 1.033 354 L HN 0.353 nan 8.230 nan 0.000 0.450 355 D N 1.293 121.679 120.400 -0.023 0.000 2.450 355 D HA -0.068 4.571 4.640 -0.000 0.000 0.247 355 D C 0.664 176.968 176.300 0.008 0.000 1.162 355 D CA 0.185 54.196 54.000 0.020 0.000 0.879 355 D CB 1.023 41.850 40.800 0.044 0.000 1.163 355 D HN 0.168 nan 8.370 nan 0.000 0.472 356 K N 2.599 123.007 120.400 0.013 0.000 2.442 356 K HA -0.110 4.210 4.320 -0.000 0.000 0.198 356 K C 1.416 178.021 176.600 0.008 0.000 1.044 356 K CA 0.749 57.036 56.287 -0.001 0.000 0.948 356 K CB 0.321 32.815 32.500 -0.011 0.000 0.762 356 K HN 0.366 nan 8.250 nan 0.000 0.472 357 K N 0.473 120.887 120.400 0.024 0.000 2.400 357 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 357 K C 0.090 176.701 176.600 0.017 0.000 1.033 357 K CA -0.084 56.217 56.287 0.023 0.000 1.021 357 K CB 0.091 32.614 32.500 0.038 0.000 0.808 357 K HN 0.096 nan 8.250 nan 0.000 0.505 358 N N 2.486 121.192 118.700 0.011 0.000 2.407 358 N HA -0.082 4.658 4.740 -0.000 0.000 0.250 358 N C -0.437 175.074 175.510 0.001 0.000 1.236 358 N CA 0.534 53.587 53.050 0.005 0.000 0.879 358 N CB 0.455 38.937 38.487 -0.008 0.000 1.088 358 N HN 0.045 nan 8.380 nan 0.000 0.450 359 D N 0.977 121.379 120.400 0.004 0.000 2.485 359 D HA 0.406 5.046 4.640 -0.000 0.000 0.221 359 D C 1.026 177.325 176.300 -0.001 0.000 1.112 359 D CA 0.097 54.099 54.000 0.003 0.000 0.911 359 D CB -0.207 40.598 40.800 0.008 0.000 1.019 359 D HN 0.664 nan 8.370 nan 0.000 0.516 360 G N 5.048 113.844 108.800 -0.007 0.000 2.574 360 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.286 360 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.286 360 G C -1.277 173.615 174.900 -0.014 0.000 1.212 360 G CA 0.086 45.180 45.100 -0.010 0.000 0.979 360 G HN 0.510 nan 8.290 nan 0.000 0.557 361 P HA 0.153 nan 4.420 nan 0.000 0.249 361 P C 0.204 177.499 177.300 -0.009 0.000 1.229 361 P CA 0.601 63.692 63.100 -0.016 0.000 0.788 361 P CB 0.109 31.801 31.700 -0.013 0.000 1.072 362 K N 1.786 122.185 120.400 -0.002 0.000 2.338 362 K HA 0.166 4.485 4.320 -0.000 0.000 0.290 362 K C 0.372 176.976 176.600 0.008 0.000 1.069 362 K CA -0.119 56.172 56.287 0.006 0.000 0.941 362 K CB 0.604 33.111 32.500 0.011 0.000 1.023 362 K HN 0.112 nan 8.250 nan 0.000 0.477 363 K N 3.188 123.593 120.400 0.009 0.000 2.412 363 K HA 0.061 4.381 4.320 -0.000 0.000 0.281 363 K C -0.226 176.390 176.600 0.026 0.000 1.027 363 K CA 0.349 56.644 56.287 0.013 0.000 0.989 363 K CB 0.575 33.081 32.500 0.010 0.000 0.935 363 K HN 0.284 nan 8.250 nan 0.000 0.475 364 K N 3.392 123.812 120.400 0.033 0.000 2.323 364 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 364 K C -0.591 176.045 176.600 0.060 0.000 0.947 364 K CA -0.394 55.921 56.287 0.047 0.000 0.819 364 K CB 1.254 33.780 32.500 0.044 0.000 1.109 364 K HN 0.412 nan 8.250 nan 0.000 0.429 365 I N 2.140 122.755 120.570 0.075 0.000 2.730 365 I HA 0.267 4.437 4.170 -0.000 0.000 0.298 365 I C -0.383 175.815 176.117 0.135 0.000 1.089 365 I CA -1.457 59.901 61.300 0.096 0.000 1.041 365 I CB 2.301 40.350 38.000 0.081 0.000 1.235 365 I HN 0.184 nan 8.210 nan 0.000 0.423 366 V N 6.254 126.285 119.914 0.195 0.000 2.470 366 V HA 0.207 4.327 4.120 -0.000 0.000 0.276 366 V C 0.106 176.360 176.094 0.267 0.000 1.040 366 V CA -0.071 62.373 62.300 0.240 0.000 1.008 366 V CB 0.579 32.597 31.823 0.326 0.000 0.990 366 V HN 0.386 nan 8.190 nan 0.000 0.477 367 L N 6.304 127.622 121.223 0.158 0.000 2.307 367 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 367 L C -0.366 176.510 176.870 0.010 0.000 1.023 367 L CA -0.458 54.439 54.840 0.095 0.000 0.810 367 L CB 1.594 43.657 42.059 0.007 0.000 1.231 367 L HN 0.402 nan 8.230 nan 0.000 0.423 368 L N 1.860 123.029 121.223 -0.089 0.000 2.325 368 L HA 0.317 4.657 4.340 -0.000 0.000 0.279 368 L C 1.110 177.929 176.870 -0.084 0.000 1.054 368 L CA -0.217 54.509 54.840 -0.190 0.000 0.804 368 L CB 1.982 43.782 42.059 -0.433 0.000 1.200 368 L HN 0.797 nan 8.230 nan 0.000 0.436 369 S N 0.892 116.566 115.700 -0.043 0.000 2.503 369 S HA 0.437 4.907 4.470 -0.000 0.000 0.217 369 S C 0.420 174.985 174.600 -0.058 0.000 0.999 369 S CA 0.182 58.377 58.200 -0.009 0.000 0.914 369 S CB 0.446 63.688 63.200 0.070 0.000 0.782 369 S HN 0.733 nan 8.310 nan 0.000 0.520 370 A N 0.353 123.104 122.820 -0.115 0.000 2.583 370 A HA 0.578 4.898 4.320 -0.000 0.000 0.292 370 A C -0.960 176.489 177.584 -0.226 0.000 1.045 370 A CA -0.974 50.980 52.037 -0.139 0.000 0.672 370 A CB 0.131 19.068 19.000 -0.105 0.000 1.283 370 A HN 0.306 nan 8.150 nan 0.000 0.419 371 I N 1.671 122.080 120.570 -0.269 0.000 2.742 371 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 371 I C 1.539 177.478 176.117 -0.296 0.000 1.186 371 I CA 2.235 63.290 61.300 -0.408 0.000 1.417 371 I CB 0.327 37.975 38.000 -0.587 0.000 1.377 371 I HN 1.518 nan 8.210 nan 0.000 0.556 372 G N 3.918 112.546 108.800 -0.287 0.000 2.195 372 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.246 372 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.246 372 G C 0.285 175.095 174.900 -0.151 0.000 0.984 372 G CA 0.016 45.006 45.100 -0.183 0.000 0.633 372 G HN 0.571 nan 8.290 nan 0.000 0.525 373 T N 3.167 117.619 114.554 -0.169 0.000 2.937 373 T HA 0.596 4.946 4.350 -0.000 0.000 0.297 373 T C -2.875 171.750 174.700 -0.126 0.000 0.991 373 T CA -0.727 61.305 62.100 -0.114 0.000 0.990 373 T CB 3.449 72.269 68.868 -0.081 0.000 0.991 373 T HN 0.151 nan 8.240 nan 0.000 0.440 374 P HA 0.151 nan 4.420 nan 0.000 0.277 374 P C 0.260 177.569 177.300 0.015 0.000 1.240 374 P CA -0.576 62.484 63.100 -0.067 0.000 0.798 374 P CB 1.043 32.714 31.700 -0.048 0.000 0.979 375 Y N 2.108 122.364 120.300 -0.073 0.000 2.165 375 Y HA -0.181 4.368 4.550 -0.000 0.000 0.286 375 Y C 0.870 176.754 175.900 -0.027 0.000 1.155 375 Y CA 1.759 59.833 58.100 -0.043 0.000 1.164 375 Y CB 0.177 38.621 38.460 -0.027 0.000 0.978 375 Y HN 0.530 nan 8.280 nan 0.000 0.513 376 E N -2.428 117.711 120.200 -0.102 0.000 2.449 376 E HA 0.288 4.638 4.350 -0.000 0.000 0.278 376 E C -0.719 175.855 176.600 -0.043 0.000 0.992 376 E CA -0.249 56.053 56.400 -0.164 0.000 0.807 376 E CB 1.151 30.706 29.700 -0.242 0.000 1.350 376 E HN 0.016 nan 8.360 nan 0.000 0.462 377 T N -0.409 114.123 114.554 -0.038 0.000 3.341 377 T HA 0.343 4.693 4.350 -0.000 0.000 0.234 377 T C 0.040 174.742 174.700 0.002 0.000 0.890 377 T CA -0.547 61.551 62.100 -0.004 0.000 0.952 377 T CB -0.919 67.953 68.868 0.007 0.000 1.146 377 T HN 0.595 nan 8.240 nan 0.000 0.591 378 R N -1.406 119.103 120.500 0.014 0.000 2.780 378 R HA 0.702 5.042 4.340 -0.000 0.000 0.280 378 R C -1.460 174.873 176.300 0.055 0.000 1.016 378 R CA -1.280 54.835 56.100 0.025 0.000 0.854 378 R CB 0.452 30.759 30.300 0.013 0.000 1.293 378 R HN 0.090 nan 8.270 nan 0.000 0.483 379 A N 1.209 124.065 122.820 0.061 0.000 2.371 379 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 379 A C -0.394 177.244 177.584 0.090 0.000 1.089 379 A CA -0.355 51.733 52.037 0.085 0.000 0.794 379 A CB 0.603 19.648 19.000 0.075 0.000 1.029 379 A HN 0.604 nan 8.150 nan 0.000 0.488 380 S N 0.134 115.903 115.700 0.115 0.000 2.549 380 S HA 0.478 4.948 4.470 -0.000 0.000 0.297 380 S C -0.132 174.519 174.600 0.086 0.000 1.115 380 S CA -0.674 57.601 58.200 0.124 0.000 1.059 380 S CB 1.595 64.911 63.200 0.194 0.000 1.046 380 S HN 0.574 nan 8.310 nan 0.000 0.506 381 V N 2.814 122.772 119.914 0.073 0.000 2.572 381 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 381 V C -0.224 175.898 176.094 0.047 0.000 1.039 381 V CA -0.029 62.302 62.300 0.051 0.000 1.055 381 V CB 0.820 32.669 31.823 0.043 0.000 0.969 381 V HN 0.662 nan 8.190 nan 0.000 0.482 382 V N 4.353 124.289 119.914 0.037 0.000 2.531 382 V HA 0.647 4.767 4.120 -0.000 0.000 0.301 382 V C 0.398 176.508 176.094 0.026 0.000 1.034 382 V CA -0.807 61.511 62.300 0.030 0.000 0.865 382 V CB 1.671 33.512 31.823 0.031 0.000 0.995 382 V HN 1.024 nan 8.190 nan 0.000 0.424 383 A N 3.347 126.182 122.820 0.026 0.000 2.483 383 A HA 0.197 4.517 4.320 -0.000 0.000 0.238 383 A C 1.112 178.707 177.584 0.018 0.000 1.070 383 A CA 0.312 52.362 52.037 0.022 0.000 0.770 383 A CB -0.308 18.707 19.000 0.025 0.000 1.008 383 A HN 0.988 nan 8.150 nan 0.000 0.497 384 N N 0.718 119.426 118.700 0.013 0.000 2.094 384 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 384 N C 1.587 177.100 175.510 0.006 0.000 1.023 384 N CA 1.459 54.514 53.050 0.009 0.000 0.857 384 N CB -0.040 38.453 38.487 0.010 0.000 1.013 384 N HN 0.880 nan 8.380 nan 0.000 0.426 385 E N 0.917 121.124 120.200 0.011 0.000 2.274 385 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 385 E C 0.461 177.062 176.600 0.000 0.000 0.996 385 E CA 1.056 57.461 56.400 0.007 0.000 0.840 385 E CB 0.001 29.711 29.700 0.016 0.000 0.772 385 E HN 0.390 nan 8.360 nan 0.000 0.491 386 D N 1.260 121.668 120.400 0.013 0.000 2.162 386 D HA 0.056 4.695 4.640 -0.000 0.000 0.205 386 D C 2.251 178.520 176.300 -0.052 0.000 0.964 386 D CA 0.569 54.575 54.000 0.010 0.000 0.847 386 D CB -0.090 40.757 40.800 0.078 0.000 0.988 386 D HN 0.247 nan 8.370 nan 0.000 0.480 387 I N 0.882 121.438 120.570 -0.023 0.000 2.226 387 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 387 I C 2.447 178.533 176.117 -0.052 0.000 1.100 387 I CA 0.931 62.213 61.300 -0.031 0.000 1.374 387 I CB -0.154 37.840 38.000 -0.008 0.000 1.057 387 I HN -0.121 nan 8.210 nan 0.000 0.413 388 R N 0.488 120.961 120.500 -0.045 0.000 2.127 388 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 388 R C 2.299 178.553 176.300 -0.076 0.000 1.134 388 R CA 1.745 57.818 56.100 -0.044 0.000 0.975 388 R CB -0.486 29.797 30.300 -0.029 0.000 0.865 388 R HN 0.459 nan 8.270 nan 0.000 0.447 389 V N -0.891 118.943 119.914 -0.134 0.000 2.913 389 V HA -0.081 4.039 4.120 -0.000 0.000 0.260 389 V C 1.710 177.710 176.094 -0.158 0.000 1.098 389 V CA 1.510 63.700 62.300 -0.183 0.000 1.121 389 V CB -0.232 31.381 31.823 -0.350 0.000 0.714 389 V HN 0.208 nan 8.190 nan 0.000 0.487 390 V N -3.158 116.681 119.914 -0.126 0.000 3.578 390 V HA 0.356 4.475 4.120 -0.000 0.000 0.290 390 V C 1.808 177.869 176.094 -0.054 0.000 1.376 390 V CA 0.487 62.737 62.300 -0.083 0.000 1.083 390 V CB -0.304 31.478 31.823 -0.068 0.000 0.911 390 V HN 0.414 nan 8.190 nan 0.000 0.433 391 L N 1.248 122.441 121.223 -0.049 0.000 2.313 391 L HA 0.392 4.732 4.340 -0.000 0.000 0.214 391 L C 1.868 178.722 176.870 -0.028 0.000 1.119 391 L CA 0.679 55.498 54.840 -0.034 0.000 0.809 391 L CB -0.479 41.565 42.059 -0.025 0.000 0.933 391 L HN 0.441 nan 8.230 nan 0.000 0.449 392 A N 0.780 123.583 122.820 -0.028 0.000 2.466 392 A HA 0.316 4.636 4.320 -0.000 0.000 0.238 392 A C -1.805 175.767 177.584 -0.021 0.000 1.074 392 A CA -0.988 51.036 52.037 -0.022 0.000 0.774 392 A CB -0.550 18.438 19.000 -0.021 0.000 1.015 392 A HN -0.010 nan 8.150 nan 0.000 0.498 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 393 P CB 0.000 31.692 31.700 -0.013 0.000 0.726