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 1ofi_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAGGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKXXXXXXA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.512 174.600 -0.147 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 2 S CB 0.000 63.283 63.200 0.139 0.000 0.593 3 E N 1.153 121.143 120.200 -0.349 0.000 3.032 3 E HA 0.660 5.010 4.350 -0.000 0.000 0.229 3 E C -0.821 175.609 176.600 -0.283 0.000 0.857 3 E CA -0.439 55.795 56.400 -0.277 0.000 1.257 3 E CB 0.478 30.012 29.700 -0.277 0.000 1.676 3 E HN 0.295 nan 8.360 nan 0.000 0.480 4 M N 0.821 120.287 119.600 -0.224 0.000 2.404 4 M HA 0.309 4.789 4.480 -0.000 0.000 0.338 4 M C -0.003 176.183 176.300 -0.189 0.000 1.150 4 M CA -0.904 54.292 55.300 -0.172 0.000 1.016 4 M CB 1.738 34.279 32.600 -0.098 0.000 1.672 4 M HN 0.609 nan 8.290 nan 0.000 0.448 5 T N -0.793 113.664 114.554 -0.161 0.000 2.726 5 T HA 0.252 4.602 4.350 -0.000 0.000 0.294 5 T C -2.164 172.497 174.700 -0.066 0.000 1.013 5 T CA -1.215 60.809 62.100 -0.127 0.000 0.996 5 T CB 0.646 69.456 68.868 -0.096 0.000 1.016 5 T HN 0.349 nan 8.240 nan 0.000 0.529 6 P HA -0.024 nan 4.420 nan 0.000 0.214 6 P C 1.786 179.080 177.300 -0.009 0.000 1.163 6 P CA 1.059 64.155 63.100 -0.006 0.000 0.883 6 P CB -0.051 31.656 31.700 0.012 0.000 0.788 7 R N 0.469 120.962 120.500 -0.012 0.000 2.119 7 R HA -0.224 4.116 4.340 -0.000 0.000 0.246 7 R C 2.051 178.342 176.300 -0.015 0.000 1.146 7 R CA 1.964 58.058 56.100 -0.011 0.000 0.962 7 R CB -0.567 29.725 30.300 -0.013 0.000 0.863 7 R HN 0.231 nan 8.270 nan 0.000 0.442 8 E N 0.029 120.212 120.200 -0.028 0.000 2.051 8 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 8 E C 2.144 178.731 176.600 -0.022 0.000 0.991 8 E CA 1.550 57.932 56.400 -0.031 0.000 0.799 8 E CB -0.188 29.482 29.700 -0.050 0.000 0.748 8 E HN 0.442 nan 8.360 nan 0.000 0.449 9 I N 0.839 121.397 120.570 -0.021 0.000 2.226 9 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 9 I C 2.358 178.476 176.117 0.002 0.000 1.100 9 I CA 0.775 62.068 61.300 -0.011 0.000 1.374 9 I CB -0.064 37.931 38.000 -0.008 0.000 1.057 9 I HN -0.008 nan 8.210 nan 0.000 0.413 10 V N 0.027 119.944 119.914 0.005 0.000 2.343 10 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 10 V C 2.481 178.583 176.094 0.013 0.000 1.051 10 V CA 2.118 64.425 62.300 0.012 0.000 1.036 10 V CB -0.507 31.323 31.823 0.012 0.000 0.654 10 V HN 0.387 nan 8.190 nan 0.000 0.451 11 S N -0.564 115.139 115.700 0.006 0.000 2.368 11 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 11 S C 2.003 176.611 174.600 0.013 0.000 1.030 11 S CA 1.714 59.917 58.200 0.006 0.000 0.999 11 S CB -0.282 62.917 63.200 -0.002 0.000 0.844 11 S HN 0.652 nan 8.310 nan 0.000 0.459 12 E N 1.229 121.438 120.200 0.015 0.000 2.110 12 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 12 E C 1.850 178.499 176.600 0.082 0.000 0.988 12 E CA 0.893 57.313 56.400 0.033 0.000 0.804 12 E CB -0.235 29.477 29.700 0.019 0.000 0.745 12 E HN 0.451 nan 8.360 nan 0.000 0.458 13 L N 0.465 121.725 121.223 0.061 0.000 2.109 13 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 13 L C 1.691 178.612 176.870 0.084 0.000 1.086 13 L CA 0.921 55.809 54.840 0.081 0.000 0.760 13 L CB -0.417 41.664 42.059 0.037 0.000 0.910 13 L HN 0.118 nan 8.230 nan 0.000 0.437 14 D N 0.283 120.710 120.400 0.046 0.000 2.311 14 D HA -0.189 4.451 4.640 -0.000 0.000 0.212 14 D C 1.494 177.802 176.300 0.014 0.000 0.972 14 D CA 1.093 55.110 54.000 0.028 0.000 0.887 14 D CB -0.042 40.767 40.800 0.014 0.000 0.915 14 D HN 0.475 nan 8.370 nan 0.000 0.497 15 Q N -0.951 118.849 119.800 0.001 0.000 2.225 15 Q HA 0.096 4.436 4.340 -0.000 0.000 0.222 15 Q C 0.238 176.061 176.000 -0.294 0.000 0.887 15 Q CA 0.149 55.896 55.803 -0.094 0.000 0.958 15 Q CB 0.391 29.075 28.738 -0.090 0.000 1.058 15 Q HN 0.430 nan 8.270 nan 0.000 0.459 16 H N -2.531 116.559 119.070 0.032 0.000 3.337 16 H HA 0.193 4.749 4.556 -0.000 0.000 0.223 16 H C -0.871 174.464 175.328 0.013 0.000 1.033 16 H CA -0.202 55.860 56.048 0.024 0.000 1.027 16 H CB 1.073 30.830 29.762 -0.008 0.000 1.113 16 H HN -0.004 nan 8.280 nan 0.000 0.709 17 I N 1.949 122.592 120.570 0.122 0.000 2.498 17 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 17 I C -1.014 175.131 176.117 0.047 0.000 1.032 17 I CA -0.639 60.706 61.300 0.074 0.000 1.073 17 I CB 2.082 40.115 38.000 0.055 0.000 1.251 17 I HN 0.051 nan 8.210 nan 0.000 0.426 18 I N 5.647 126.241 120.570 0.040 0.000 2.330 18 I HA 0.695 4.864 4.170 -0.000 0.000 0.286 18 I C 0.786 176.912 176.117 0.014 0.000 1.025 18 I CA -0.019 61.294 61.300 0.022 0.000 1.197 18 I CB -0.093 37.919 38.000 0.019 0.000 1.358 18 I HN 0.813 nan 8.210 nan 0.000 0.467 19 G N 6.127 114.933 108.800 0.010 0.000 2.472 19 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.205 19 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.205 19 G C -0.537 174.374 174.900 0.018 0.000 1.270 19 G CA -0.718 44.386 45.100 0.007 0.000 0.974 19 G HN 0.503 nan 8.290 nan 0.000 0.542 20 Q N -2.496 117.316 119.800 0.020 0.000 2.453 20 Q HA -0.224 4.116 4.340 -0.000 0.000 0.330 20 Q C 1.643 177.661 176.000 0.030 0.000 1.417 20 Q CA 1.943 57.764 55.803 0.030 0.000 0.902 20 Q CB -2.193 26.569 28.738 0.040 0.000 1.154 20 Q HN 2.220 nan 8.270 nan 0.000 0.395 21 A N 1.090 123.924 122.820 0.023 0.000 1.842 21 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 21 A C 1.657 179.258 177.584 0.027 0.000 1.206 21 A CA 1.912 53.962 52.037 0.022 0.000 0.630 21 A CB -0.255 18.755 19.000 0.016 0.000 0.839 21 A HN 0.576 nan 8.150 nan 0.000 0.447 22 D N 0.209 120.626 120.400 0.028 0.000 2.177 22 D HA -0.272 4.368 4.640 -0.000 0.000 0.189 22 D C 2.231 178.556 176.300 0.041 0.000 1.002 22 D CA 2.009 56.028 54.000 0.033 0.000 0.845 22 D CB -0.850 39.969 40.800 0.032 0.000 0.960 22 D HN 0.470 nan 8.370 nan 0.000 0.447 23 A N 1.644 124.493 122.820 0.049 0.000 1.884 23 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 23 A C 2.090 179.708 177.584 0.056 0.000 1.197 23 A CA 2.201 54.275 52.037 0.062 0.000 0.637 23 A CB -0.643 18.401 19.000 0.072 0.000 0.827 23 A HN 0.196 nan 8.150 nan 0.000 0.450 24 K N -0.913 119.514 120.400 0.045 0.000 2.160 24 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 24 K C 2.296 178.917 176.600 0.036 0.000 1.047 24 K CA 1.573 57.882 56.287 0.037 0.000 0.930 24 K CB -0.197 32.321 32.500 0.030 0.000 0.720 24 K HN 0.485 nan 8.250 nan 0.000 0.450 25 R N 0.280 120.801 120.500 0.036 0.000 2.055 25 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 25 R C 2.477 178.803 176.300 0.043 0.000 1.143 25 R CA 1.011 57.132 56.100 0.035 0.000 0.945 25 R CB -0.468 29.851 30.300 0.031 0.000 0.841 25 R HN 0.147 nan 8.270 nan 0.000 0.429 26 A N 1.160 124.010 122.820 0.049 0.000 1.873 26 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 26 A C 2.317 179.940 177.584 0.065 0.000 1.269 26 A CA 2.559 54.631 52.037 0.057 0.000 0.671 26 A CB -1.412 17.628 19.000 0.065 0.000 0.842 26 A HN 0.328 nan 8.150 nan 0.000 0.460 27 V N -1.075 118.882 119.914 0.072 0.000 2.453 27 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 27 V C 2.498 178.628 176.094 0.060 0.000 1.068 27 V CA 2.526 64.871 62.300 0.076 0.000 1.070 27 V CB -1.368 30.502 31.823 0.078 0.000 0.664 27 V HN 0.806 nan 8.190 nan 0.000 0.461 28 A N 0.693 123.542 122.820 0.049 0.000 1.873 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 28 A C 2.175 179.788 177.584 0.047 0.000 1.193 28 A CA 2.508 54.568 52.037 0.039 0.000 0.629 28 A CB -0.755 18.263 19.000 0.030 0.000 0.826 28 A HN 0.647 nan 8.150 nan 0.000 0.447 29 I N -0.447 120.154 120.570 0.052 0.000 2.072 29 I HA -0.299 3.871 4.170 -0.000 0.000 0.235 29 I C 3.010 179.171 176.117 0.073 0.000 1.058 29 I CA 1.190 62.526 61.300 0.060 0.000 1.320 29 I CB -0.639 37.395 38.000 0.056 0.000 1.047 29 I HN 0.368 nan 8.210 nan 0.000 0.397 30 A N 0.488 123.352 122.820 0.073 0.000 2.001 30 A HA -0.305 4.015 4.320 -0.000 0.000 0.224 30 A C 2.246 179.881 177.584 0.085 0.000 1.203 30 A CA 2.450 54.535 52.037 0.081 0.000 0.667 30 A CB -1.091 17.961 19.000 0.086 0.000 0.823 30 A HN 0.488 nan 8.150 nan 0.000 0.473 31 L N -1.677 119.595 121.223 0.080 0.000 2.341 31 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 31 L C 2.226 179.162 176.870 0.110 0.000 1.115 31 L CA 1.677 56.567 54.840 0.083 0.000 0.820 31 L CB -0.329 41.767 42.059 0.063 0.000 0.944 31 L HN 0.332 nan 8.230 nan 0.000 0.452 32 R N 0.193 120.762 120.500 0.115 0.000 2.062 32 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 32 R C 1.983 178.425 176.300 0.236 0.000 1.128 32 R CA 1.575 57.778 56.100 0.172 0.000 0.960 32 R CB -0.697 29.682 30.300 0.132 0.000 0.855 32 R HN 0.416 nan 8.270 nan 0.000 0.432 33 N N 0.624 119.415 118.700 0.150 0.000 2.137 33 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 33 N C 1.737 177.291 175.510 0.073 0.000 1.017 33 N CA 1.265 54.377 53.050 0.104 0.000 0.859 33 N CB -0.325 38.206 38.487 0.074 0.000 1.002 33 N HN 0.220 nan 8.380 nan 0.000 0.428 34 R N -0.184 120.372 120.500 0.092 0.000 2.112 34 R HA -0.203 4.136 4.340 -0.000 0.000 0.242 34 R C 2.107 178.443 176.300 0.059 0.000 1.137 34 R CA 1.931 58.067 56.100 0.061 0.000 0.944 34 R CB -0.401 29.951 30.300 0.087 0.000 0.857 34 R HN 0.363 nan 8.270 nan 0.000 0.435 35 W N 1.220 122.516 121.300 -0.007 0.000 2.355 35 W HA -0.163 4.497 4.660 -0.000 0.000 0.309 35 W C 2.008 178.521 176.519 -0.010 0.000 1.206 35 W CA 1.552 58.892 57.345 -0.008 0.000 1.284 35 W CB -0.218 29.241 29.460 -0.003 0.000 1.145 35 W HN -0.040 nan 8.180 nan 0.000 0.502 36 R N -0.081 120.324 120.500 -0.157 0.000 2.103 36 R HA -0.240 4.100 4.340 -0.000 0.000 0.234 36 R C 2.415 178.502 176.300 -0.354 0.000 1.132 36 R CA 2.169 58.054 56.100 -0.358 0.000 0.925 36 R CB -1.085 29.184 30.300 -0.052 0.000 0.842 36 R HN 0.159 nan 8.270 nan 0.000 0.430 37 R N 0.547 120.932 120.500 -0.192 0.000 2.140 37 R HA -0.227 4.112 4.340 -0.000 0.000 0.250 37 R C 1.979 178.151 176.300 -0.213 0.000 1.150 37 R CA 2.121 58.118 56.100 -0.172 0.000 0.966 37 R CB -0.244 29.967 30.300 -0.147 0.000 0.869 37 R HN 0.116 nan 8.270 nan 0.000 0.445 38 M N 0.259 119.705 119.600 -0.257 0.000 2.700 38 M HA -0.049 4.431 4.480 -0.000 0.000 0.249 38 M C 0.965 177.103 176.300 -0.269 0.000 1.082 38 M CA 1.432 56.593 55.300 -0.232 0.000 1.077 38 M CB 0.429 32.914 32.600 -0.191 0.000 1.477 38 M HN 0.128 nan 8.290 nan 0.000 0.529 39 Q N -1.314 118.267 119.800 -0.365 0.000 2.217 39 Q HA 0.337 4.677 4.340 -0.000 0.000 0.217 39 Q C -0.304 175.569 176.000 -0.211 0.000 0.844 39 Q CA -0.014 55.597 55.803 -0.320 0.000 0.957 39 Q CB 0.533 28.976 28.738 -0.491 0.000 1.127 39 Q HN 0.360 nan 8.270 nan 0.000 0.503 40 L N 1.323 122.436 121.223 -0.184 0.000 2.473 40 L HA 0.065 4.405 4.340 -0.000 0.000 0.268 40 L C 0.733 177.549 176.870 -0.089 0.000 1.215 40 L CA -0.216 54.551 54.840 -0.121 0.000 0.823 40 L CB 0.335 42.335 42.059 -0.099 0.000 1.099 40 L HN 0.201 nan 8.230 nan 0.000 0.483 41 Q N 0.800 120.557 119.800 -0.072 0.000 2.474 41 Q HA -0.091 4.249 4.340 -0.000 0.000 0.256 41 Q C 0.806 176.765 176.000 -0.069 0.000 1.048 41 Q CA 0.112 55.878 55.803 -0.063 0.000 0.922 41 Q CB 0.664 29.369 28.738 -0.054 0.000 1.288 41 Q HN 0.494 nan 8.270 nan 0.000 0.484 42 E N 2.513 122.674 120.200 -0.066 0.000 2.095 42 E HA -0.230 4.120 4.350 -0.000 0.000 0.212 42 E C -0.993 175.499 176.600 -0.181 0.000 1.044 42 E CA 2.670 59.020 56.400 -0.084 0.000 0.857 42 E CB -0.926 28.736 29.700 -0.063 0.000 0.764 42 E HN 0.515 nan 8.360 nan 0.000 0.462 43 P HA -0.065 nan 4.420 nan 0.000 0.214 43 P C 1.493 178.658 177.300 -0.224 0.000 1.162 43 P CA 0.792 63.760 63.100 -0.220 0.000 0.874 43 P CB -0.126 31.500 31.700 -0.123 0.000 0.784 44 L N 0.044 121.195 121.223 -0.119 0.000 2.201 44 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 44 L C 2.383 179.238 176.870 -0.025 0.000 1.105 44 L CA 1.558 56.361 54.840 -0.062 0.000 0.775 44 L CB -1.002 41.032 42.059 -0.043 0.000 0.913 44 L HN -0.231 nan 8.230 nan 0.000 0.440 45 R N -1.520 118.960 120.500 -0.034 0.000 2.226 45 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 45 R C 1.867 178.274 176.300 0.178 0.000 1.161 45 R CA 1.910 58.033 56.100 0.039 0.000 0.997 45 R CB -0.256 30.078 30.300 0.058 0.000 0.870 45 R HN 0.655 nan 8.270 nan 0.000 0.465 46 H N -0.695 118.390 119.070 0.025 0.000 2.273 46 H HA 0.056 4.612 4.556 -0.000 0.000 0.317 46 H C 1.531 176.970 175.328 0.184 0.000 1.062 46 H CA 0.186 56.323 56.048 0.149 0.000 1.419 46 H CB -0.042 29.794 29.762 0.123 0.000 1.442 46 H HN 0.126 nan 8.280 nan 0.000 0.542 47 E N 1.103 121.445 120.200 0.236 0.000 2.332 47 E HA -0.194 4.156 4.350 -0.000 0.000 0.223 47 E C 1.057 177.742 176.600 0.142 0.000 1.095 47 E CA 0.897 57.380 56.400 0.138 0.000 0.897 47 E CB -0.842 28.897 29.700 0.066 0.000 0.763 47 E HN 0.192 nan 8.360 nan 0.000 0.464 48 V N 2.842 122.845 119.914 0.149 0.000 2.370 48 V HA 0.137 4.256 4.120 -0.000 0.000 0.257 48 V C 0.241 176.470 176.094 0.225 0.000 1.064 48 V CA 0.379 62.753 62.300 0.123 0.000 0.975 48 V CB 0.422 32.275 31.823 0.049 0.000 1.067 48 V HN 0.302 nan 8.190 nan 0.000 0.485 49 T N 5.136 119.816 114.554 0.210 0.000 2.936 49 T HA 0.692 5.042 4.350 -0.000 0.000 0.282 49 T C -2.551 172.259 174.700 0.184 0.000 1.003 49 T CA -2.006 60.255 62.100 0.268 0.000 1.005 49 T CB 1.446 70.378 68.868 0.107 0.000 1.097 49 T HN 0.535 nan 8.240 nan 0.000 0.532 50 P HA 0.199 nan 4.420 nan 0.000 0.268 50 P C -0.566 176.804 177.300 0.116 0.000 1.208 50 P CA -0.305 62.886 63.100 0.151 0.000 0.777 50 P CB 0.297 32.102 31.700 0.177 0.000 0.875 51 K N 2.725 123.185 120.400 0.100 0.000 2.360 51 K HA 0.239 4.559 4.320 -0.000 0.000 0.235 51 K C -0.155 176.500 176.600 0.091 0.000 1.077 51 K CA -0.261 56.074 56.287 0.080 0.000 1.035 51 K CB -0.242 32.298 32.500 0.066 0.000 1.623 51 K HN 0.479 nan 8.250 nan 0.000 0.462 52 N N 1.754 120.517 118.700 0.105 0.000 2.329 52 N HA 0.022 4.762 4.740 -0.000 0.000 0.237 52 N C -0.056 175.510 175.510 0.094 0.000 1.258 52 N CA 0.385 53.511 53.050 0.126 0.000 0.866 52 N CB 0.522 39.096 38.487 0.144 0.000 1.102 52 N HN 0.307 nan 8.380 nan 0.000 0.440 53 I N 1.052 121.685 120.570 0.104 0.000 2.603 53 I HA 0.271 4.441 4.170 -0.000 0.000 0.300 53 I C -0.865 175.294 176.117 0.070 0.000 1.017 53 I CA -0.879 60.472 61.300 0.085 0.000 1.098 53 I CB 1.825 39.887 38.000 0.104 0.000 1.279 53 I HN 0.297 nan 8.210 nan 0.000 0.437 54 L N 6.327 127.584 121.223 0.058 0.000 2.337 54 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 54 L C -0.677 176.243 176.870 0.084 0.000 1.018 54 L CA -0.153 54.721 54.840 0.057 0.000 0.876 54 L CB 0.879 42.956 42.059 0.031 0.000 1.236 54 L HN 0.567 nan 8.230 nan 0.000 0.436 55 M N 5.055 124.720 119.600 0.109 0.000 2.188 55 M HA 0.372 4.851 4.480 -0.000 0.000 0.354 55 M C -0.761 175.643 176.300 0.173 0.000 1.342 55 M CA 0.620 56.007 55.300 0.146 0.000 1.117 55 M CB 0.530 33.255 32.600 0.208 0.000 1.670 55 M HN 0.480 nan 8.290 nan 0.000 0.466 56 I N 3.825 124.492 120.570 0.162 0.000 2.437 56 I HA 0.640 4.809 4.170 -0.000 0.000 0.279 56 I C 0.181 176.395 176.117 0.161 0.000 1.028 56 I CA -0.445 60.980 61.300 0.209 0.000 1.142 56 I CB 1.258 39.365 38.000 0.179 0.000 1.266 56 I HN 0.768 nan 8.210 nan 0.000 0.461 57 G N 5.920 114.813 108.800 0.155 0.000 2.649 57 G HA2 0.721 4.681 3.960 -0.000 0.000 0.290 57 G HA3 0.721 4.681 3.960 -0.000 0.000 0.290 57 G C -3.351 171.608 174.900 0.098 0.000 1.426 57 G CA -1.142 44.028 45.100 0.117 0.000 0.794 57 G HN 0.187 nan 8.290 nan 0.000 0.483 58 P HA 0.362 nan 4.420 nan 0.000 0.293 58 P C 0.080 177.419 177.300 0.064 0.000 1.304 58 P CA -0.298 62.840 63.100 0.062 0.000 0.767 58 P CB 0.353 32.086 31.700 0.055 0.000 1.247 59 T N -0.073 114.512 114.554 0.051 0.000 2.928 59 T HA 0.320 4.670 4.350 -0.000 0.000 0.305 59 T C 0.833 175.575 174.700 0.070 0.000 1.035 59 T CA 0.805 62.937 62.100 0.054 0.000 1.145 59 T CB -0.894 67.996 68.868 0.037 0.000 0.963 59 T HN 0.854 nan 8.240 nan 0.000 0.545 60 G N 1.685 110.529 108.800 0.073 0.000 2.247 60 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.260 60 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.260 60 G C 0.498 175.461 174.900 0.106 0.000 0.852 60 G CA 0.303 45.453 45.100 0.084 0.000 1.281 60 G HN 1.588 nan 8.290 nan 0.000 0.378 61 V N -1.133 118.836 119.914 0.092 0.000 3.392 61 V HA 0.736 4.856 4.120 -0.000 0.000 0.294 61 V C 1.429 177.567 176.094 0.073 0.000 1.561 61 V CA 1.159 63.513 62.300 0.090 0.000 1.056 61 V CB 0.213 32.083 31.823 0.077 0.000 0.882 61 V HN 2.281 nan 8.190 nan 0.000 0.440 62 G N 0.804 109.642 108.800 0.063 0.000 3.006 62 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.195 62 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.195 62 G C 0.875 175.786 174.900 0.019 0.000 1.034 62 G CA 0.246 45.370 45.100 0.038 0.000 0.807 62 G HN 0.330 nan 8.290 nan 0.000 0.469 63 K N 0.327 120.767 120.400 0.066 0.000 2.044 63 K HA -0.235 4.085 4.320 -0.000 0.000 0.224 63 K C 2.401 178.962 176.600 -0.065 0.000 1.056 63 K CA 2.445 58.802 56.287 0.118 0.000 0.962 63 K CB -0.784 31.871 32.500 0.259 0.000 0.730 63 K HN 0.404 nan 8.250 nan 0.000 0.453 64 T N 0.729 115.155 114.554 -0.213 0.000 2.821 64 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 64 T C 1.825 176.267 174.700 -0.431 0.000 1.046 64 T CA 1.517 63.256 62.100 -0.603 0.000 1.139 64 T CB -0.181 68.478 68.868 -0.349 0.000 0.871 64 T HN 0.263 nan 8.240 nan 0.000 0.454 65 E N 1.147 121.208 120.200 -0.232 0.000 2.051 65 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 65 E C 2.098 178.576 176.600 -0.203 0.000 0.991 65 E CA 0.854 57.137 56.400 -0.195 0.000 0.799 65 E CB -0.459 29.188 29.700 -0.088 0.000 0.748 65 E HN 0.311 nan 8.360 nan 0.000 0.449 66 I N 0.774 121.267 120.570 -0.129 0.000 2.118 66 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 66 I C 2.355 178.395 176.117 -0.129 0.000 1.070 66 I CA 1.669 62.920 61.300 -0.082 0.000 1.327 66 I CB -1.686 36.312 38.000 -0.005 0.000 1.034 66 I HN 0.170 nan 8.210 nan 0.000 0.405 67 A N 0.372 123.088 122.820 -0.174 0.000 1.930 67 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 67 A C 2.535 179.853 177.584 -0.444 0.000 1.175 67 A CA 1.490 53.433 52.037 -0.156 0.000 0.627 67 A CB -0.580 18.371 19.000 -0.082 0.000 0.815 67 A HN 0.310 nan 8.150 nan 0.000 0.443 68 R N -0.965 119.105 120.500 -0.716 0.000 2.062 68 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 68 R C 2.368 178.320 176.300 -0.579 0.000 1.136 68 R CA 1.137 56.632 56.100 -1.010 0.000 0.948 68 R CB -0.160 29.687 30.300 -0.756 0.000 0.845 68 R HN 0.283 nan 8.270 nan 0.000 0.430 69 R N 0.620 120.881 120.500 -0.399 0.000 2.152 69 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 69 R C 2.164 178.329 176.300 -0.225 0.000 1.117 69 R CA 0.772 56.679 56.100 -0.321 0.000 0.981 69 R CB -0.826 29.295 30.300 -0.297 0.000 0.870 69 R HN 0.226 nan 8.270 nan 0.000 0.451 70 L N 0.855 121.963 121.223 -0.191 0.000 1.976 70 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 70 L C 2.266 179.080 176.870 -0.092 0.000 1.071 70 L CA 2.275 57.056 54.840 -0.099 0.000 0.746 70 L CB -1.007 41.027 42.059 -0.042 0.000 0.890 70 L HN 0.156 nan 8.230 nan 0.000 0.432 71 A N -0.577 122.169 122.820 -0.124 0.000 1.940 71 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 71 A C 2.361 179.904 177.584 -0.069 0.000 1.190 71 A CA 2.486 54.491 52.037 -0.054 0.000 0.647 71 A CB -0.710 18.257 19.000 -0.055 0.000 0.821 71 A HN 0.595 nan 8.150 nan 0.000 0.457 72 K N -0.678 119.640 120.400 -0.136 0.000 2.057 72 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 72 K C 1.708 178.260 176.600 -0.079 0.000 1.050 72 K CA 1.532 57.751 56.287 -0.113 0.000 0.935 72 K CB -0.398 32.004 32.500 -0.164 0.000 0.715 72 K HN 0.664 nan 8.250 nan 0.000 0.439 73 L N -2.578 118.598 121.223 -0.078 0.000 2.610 73 L HA 0.194 4.534 4.340 -0.000 0.000 0.232 73 L C 1.637 178.489 176.870 -0.030 0.000 1.149 73 L CA 0.906 55.715 54.840 -0.052 0.000 0.872 73 L CB 0.030 42.061 42.059 -0.046 0.000 0.992 73 L HN -0.114 nan 8.230 nan 0.000 0.447 74 A N -0.782 122.024 122.820 -0.022 0.000 2.419 74 A HA 0.226 4.546 4.320 -0.000 0.000 0.233 74 A C 0.687 178.273 177.584 0.003 0.000 1.217 74 A CA -0.179 51.858 52.037 0.000 0.000 0.944 74 A CB -0.334 18.675 19.000 0.017 0.000 1.025 74 A HN 0.451 nan 8.150 nan 0.000 0.524 75 N N -0.523 118.171 118.700 -0.010 0.000 2.667 75 N HA -0.136 4.603 4.740 -0.000 0.000 0.263 75 N C -0.306 175.210 175.510 0.011 0.000 1.038 75 N CA 0.894 53.941 53.050 -0.005 0.000 0.749 75 N CB -0.973 37.510 38.487 -0.007 0.000 0.892 75 N HN 0.780 nan 8.380 nan 0.000 0.546 76 A N 0.429 123.264 122.820 0.024 0.000 2.355 76 A HA 0.718 5.037 4.320 -0.000 0.000 0.317 76 A C -2.433 175.190 177.584 0.065 0.000 1.094 76 A CA -1.690 50.370 52.037 0.040 0.000 0.764 76 A CB 1.201 20.230 19.000 0.048 0.000 1.230 76 A HN 0.038 nan 8.150 nan 0.000 0.448 77 P HA 0.110 nan 4.420 nan 0.000 0.256 77 P C -0.994 176.355 177.300 0.082 0.000 1.173 77 P CA 0.858 63.984 63.100 0.044 0.000 0.768 77 P CB -0.142 31.558 31.700 -0.000 0.000 0.758 78 F N 5.504 125.436 119.950 -0.030 0.000 2.538 78 F HA 0.768 5.295 4.527 -0.000 0.000 0.325 78 F C -0.672 175.122 175.800 -0.009 0.000 1.066 78 F CA -1.067 56.918 58.000 -0.024 0.000 0.946 78 F CB 1.126 40.106 39.000 -0.033 0.000 1.199 78 F HN 0.183 nan 8.300 nan 0.000 0.473 79 I N 4.692 124.676 120.570 -0.977 0.000 2.743 79 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 79 I C -1.965 173.741 176.117 -0.684 0.000 1.343 79 I CA -0.535 60.427 61.300 -0.562 0.000 1.038 79 I CB 1.692 39.544 38.000 -0.248 0.000 1.311 79 I HN 0.718 nan 8.210 nan 0.000 0.426 80 K N 7.036 127.271 120.400 -0.276 0.000 2.207 80 K HA 0.843 5.163 4.320 -0.000 0.000 0.255 80 K C -1.634 174.985 176.600 0.031 0.000 0.941 80 K CA -0.596 55.675 56.287 -0.026 0.000 0.825 80 K CB 2.030 34.636 32.500 0.177 0.000 1.119 80 K HN 0.477 nan 8.250 nan 0.000 0.430 81 V N -0.343 119.619 119.914 0.080 0.000 3.087 81 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 81 V C -1.203 174.928 176.094 0.061 0.000 1.187 81 V CA -1.029 61.305 62.300 0.057 0.000 0.999 81 V CB 1.703 33.593 31.823 0.111 0.000 1.049 81 V HN 0.858 nan 8.190 nan 0.000 0.431 82 E N 2.044 122.234 120.200 -0.016 0.000 2.331 82 E HA 0.725 5.075 4.350 -0.000 0.000 0.272 82 E C 0.930 177.537 176.600 0.012 0.000 1.036 82 E CA 0.421 56.808 56.400 -0.021 0.000 0.864 82 E CB 1.818 31.469 29.700 -0.081 0.000 1.035 82 E HN 1.032 nan 8.360 nan 0.000 0.408 83 A N 2.697 125.555 122.820 0.063 0.000 2.119 83 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 83 A C 1.826 179.505 177.584 0.158 0.000 1.152 83 A CA 1.539 53.672 52.037 0.159 0.000 0.708 83 A CB -0.645 18.404 19.000 0.081 0.000 0.805 83 A HN 0.712 nan 8.150 nan 0.000 0.460 84 T N -2.858 111.709 114.554 0.021 0.000 3.043 84 T HA 0.009 4.359 4.350 -0.000 0.000 0.263 84 T C 1.649 176.278 174.700 -0.118 0.000 1.094 84 T CA 1.047 63.143 62.100 -0.007 0.000 1.127 84 T CB -0.304 68.543 68.868 -0.034 0.000 0.905 84 T HN 0.420 nan 8.240 nan 0.000 0.490 85 K N 0.718 120.899 120.400 -0.366 0.000 2.448 85 K HA -0.118 4.202 4.320 -0.000 0.000 0.200 85 K C -0.846 175.275 176.600 -0.800 0.000 1.045 85 K CA 0.869 56.715 56.287 -0.736 0.000 0.933 85 K CB -0.329 31.461 32.500 -1.183 0.000 0.755 85 K HN 0.599 nan 8.250 nan 0.000 0.481 86 F N -0.342 119.604 119.950 -0.006 0.000 2.771 86 F HA 0.340 4.867 4.527 -0.000 0.000 0.365 86 F C -0.271 175.523 175.800 -0.009 0.000 1.169 86 F CA -0.961 57.035 58.000 -0.007 0.000 1.093 86 F CB 1.556 40.552 39.000 -0.007 0.000 1.363 86 F HN -0.346 nan 8.300 nan 0.000 0.496 96 V N 3.006 122.807 119.914 -0.188 0.000 2.453 96 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 96 V C 1.386 177.405 176.094 -0.125 0.000 1.068 96 V CA 2.113 64.167 62.300 -0.410 0.000 1.070 96 V CB -0.323 31.179 31.823 -0.535 0.000 0.664 96 V HN 0.679 nan 8.190 nan 0.000 0.461 97 D N 0.453 120.816 120.400 -0.061 0.000 2.392 97 D HA -0.077 4.563 4.640 -0.000 0.000 0.228 97 D C 2.278 178.596 176.300 0.031 0.000 1.003 97 D CA 1.300 55.292 54.000 -0.013 0.000 0.917 97 D CB 0.081 40.873 40.800 -0.013 0.000 0.890 97 D HN 0.673 nan 8.370 nan 0.000 0.532 98 S N 0.626 116.364 115.700 0.064 0.000 2.357 98 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 98 S C 2.210 176.864 174.600 0.091 0.000 1.031 98 S CA 0.203 58.456 58.200 0.088 0.000 0.982 98 S CB -0.540 62.739 63.200 0.130 0.000 0.853 98 S HN 0.214 nan 8.310 nan 0.000 0.458 99 I N 2.052 122.696 120.570 0.123 0.000 2.132 99 I HA -0.279 3.890 4.170 -0.000 0.000 0.238 99 I C 2.406 178.559 176.117 0.060 0.000 1.012 99 I CA 1.752 63.118 61.300 0.110 0.000 1.288 99 I CB -0.653 37.425 38.000 0.129 0.000 0.997 99 I HN 0.299 nan 8.210 nan 0.000 0.402 100 I N 0.346 120.952 120.570 0.059 0.000 2.179 100 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 100 I C 2.678 178.820 176.117 0.042 0.000 1.088 100 I CA 1.631 62.957 61.300 0.044 0.000 1.357 100 I CB -1.417 36.615 38.000 0.052 0.000 1.051 100 I HN 0.295 nan 8.210 nan 0.000 0.409 101 R N 0.777 121.308 120.500 0.051 0.000 2.080 101 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 101 R C 1.967 178.305 176.300 0.063 0.000 1.137 101 R CA 1.872 58.007 56.100 0.059 0.000 0.943 101 R CB -0.395 29.935 30.300 0.051 0.000 0.846 101 R HN 0.389 nan 8.270 nan 0.000 0.431 102 D N 0.945 121.376 120.400 0.052 0.000 2.120 102 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 102 D C 1.840 178.160 176.300 0.032 0.000 0.994 102 D CA 1.052 55.078 54.000 0.043 0.000 0.838 102 D CB -0.678 40.143 40.800 0.035 0.000 0.976 102 D HN 0.028 nan 8.370 nan 0.000 0.447 103 L N 0.860 122.089 121.223 0.010 0.000 2.064 103 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 103 L C 2.029 178.896 176.870 -0.006 0.000 1.077 103 L CA 2.368 57.200 54.840 -0.014 0.000 0.766 103 L CB -1.190 40.842 42.059 -0.045 0.000 0.890 103 L HN 0.113 nan 8.230 nan 0.000 0.435 104 T N -2.382 112.180 114.554 0.013 0.000 2.962 104 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 104 T C 1.401 176.093 174.700 -0.013 0.000 1.088 104 T CA 1.216 63.316 62.100 0.001 0.000 1.127 104 T CB -0.473 68.426 68.868 0.051 0.000 0.883 104 T HN 0.388 nan 8.240 nan 0.000 0.493 105 D N 0.973 121.410 120.400 0.062 0.000 2.120 105 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 105 D C 2.327 178.644 176.300 0.029 0.000 0.972 105 D CA 1.017 55.078 54.000 0.102 0.000 0.837 105 D CB -0.501 40.369 40.800 0.116 0.000 0.989 105 D HN 0.264 nan 8.370 nan 0.000 0.469 106 S N 0.077 115.788 115.700 0.018 0.000 2.368 106 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 106 S C 1.732 176.328 174.600 -0.007 0.000 1.044 106 S CA 1.634 59.840 58.200 0.010 0.000 1.062 106 S CB -0.351 62.857 63.200 0.012 0.000 0.931 106 S HN 0.241 nan 8.310 nan 0.000 0.440 107 A N -0.032 122.771 122.820 -0.028 0.000 2.346 107 A HA 0.510 4.830 4.320 -0.000 0.000 0.242 107 A C 1.243 178.779 177.584 -0.080 0.000 1.323 107 A CA 0.564 52.576 52.037 -0.042 0.000 0.940 107 A CB -1.521 17.455 19.000 -0.041 0.000 0.943 107 A HN 1.449 nan 8.150 nan 0.000 0.501 108 G N -0.579 108.172 108.800 -0.082 0.000 2.372 108 G HA2 0.193 4.153 3.960 -0.000 0.000 0.297 108 G HA3 0.193 4.153 3.960 -0.000 0.000 0.297 108 G C 1.202 175.920 174.900 -0.304 0.000 1.005 108 G CA 0.500 45.531 45.100 -0.115 0.000 1.173 108 G HN 2.237 nan 8.290 nan 0.000 0.511 245 I N -0.016 120.507 120.570 -0.080 0.000 2.074 245 I HA -0.330 3.840 4.170 -0.000 0.000 0.238 245 I C 2.481 178.584 176.117 -0.023 0.000 1.037 245 I CA 2.188 63.465 61.300 -0.038 0.000 1.301 245 I CB -0.094 37.900 38.000 -0.010 0.000 1.016 245 I HN 0.792 nan 8.210 nan 0.000 0.400 246 D N 0.952 121.342 120.400 -0.018 0.000 2.160 246 D HA -0.254 4.386 4.640 -0.000 0.000 0.189 246 D C 2.088 178.383 176.300 -0.009 0.000 1.003 246 D CA 2.208 56.202 54.000 -0.010 0.000 0.846 246 D CB -0.169 40.626 40.800 -0.009 0.000 0.949 246 D HN 0.364 nan 8.370 nan 0.000 0.446 247 A N -0.177 122.634 122.820 -0.015 0.000 1.986 247 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 247 A C 2.619 180.197 177.584 -0.010 0.000 1.171 247 A CA 1.999 54.030 52.037 -0.011 0.000 0.640 247 A CB -0.645 18.346 19.000 -0.016 0.000 0.811 247 A HN 0.270 nan 8.150 nan 0.000 0.451 248 V N -0.761 119.143 119.914 -0.018 0.000 2.488 248 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 248 V C 2.312 178.403 176.094 -0.005 0.000 1.046 248 V CA 1.927 64.217 62.300 -0.018 0.000 1.053 248 V CB -0.611 31.197 31.823 -0.025 0.000 0.679 248 V HN 0.612 nan 8.190 nan 0.000 0.458 249 E N -0.343 119.859 120.200 0.004 0.000 2.028 249 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 249 E C 2.457 179.085 176.600 0.047 0.000 0.984 249 E CA 0.986 57.400 56.400 0.024 0.000 0.800 249 E CB -0.041 29.671 29.700 0.020 0.000 0.758 249 E HN 0.498 nan 8.360 nan 0.000 0.448 250 Q N 0.540 120.356 119.800 0.027 0.000 2.016 250 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 250 Q C 0.949 176.965 176.000 0.027 0.000 0.978 250 Q CA 1.173 56.989 55.803 0.021 0.000 0.833 250 Q CB -0.204 28.533 28.738 -0.002 0.000 0.895 250 Q HN 0.420 nan 8.270 nan 0.000 0.427 251 N N -0.189 118.523 118.700 0.021 0.000 2.571 251 N HA 0.255 4.995 4.740 -0.000 0.000 0.298 251 N C -0.162 175.357 175.510 0.016 0.000 1.671 251 N CA -0.042 53.023 53.050 0.025 0.000 0.900 251 N CB 0.896 39.401 38.487 0.030 0.000 1.365 251 N HN -0.050 nan 8.380 nan 0.000 0.493 252 G N 0.777 109.574 108.800 -0.005 0.000 2.425 252 G HA2 0.620 4.580 3.960 -0.000 0.000 0.302 252 G HA3 0.620 4.580 3.960 -0.000 0.000 0.302 252 G C -0.384 174.470 174.900 -0.077 0.000 1.159 252 G CA -0.562 44.517 45.100 -0.035 0.000 0.865 252 G HN 0.295 nan 8.290 nan 0.000 0.515 253 I N 0.996 121.526 120.570 -0.067 0.000 2.466 253 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 253 I C -0.598 175.372 176.117 -0.245 0.000 1.026 253 I CA -0.950 60.298 61.300 -0.087 0.000 1.078 253 I CB 2.323 40.408 38.000 0.142 0.000 1.249 253 I HN 0.055 nan 8.210 nan 0.000 0.429 254 V N 6.169 125.834 119.914 -0.416 0.000 2.398 254 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 254 V C -0.854 175.123 176.094 -0.195 0.000 1.026 254 V CA -0.534 61.508 62.300 -0.430 0.000 0.868 254 V CB 1.890 33.342 31.823 -0.618 0.000 0.982 254 V HN 0.469 nan 8.190 nan 0.000 0.443 255 F N 6.275 126.026 119.950 -0.332 0.000 2.308 255 F HA 0.564 5.091 4.527 -0.000 0.000 0.370 255 F C 0.102 175.900 175.800 -0.003 0.000 1.100 255 F CA -0.598 57.355 58.000 -0.078 0.000 1.108 255 F CB 0.717 39.745 39.000 0.047 0.000 1.293 255 F HN 0.341 nan 8.300 nan 0.000 0.478 256 I N 5.321 125.718 120.570 -0.288 0.000 2.347 256 I HA 0.080 4.250 4.170 -0.000 0.000 0.294 256 I C -0.005 175.960 176.117 -0.253 0.000 1.090 256 I CA -0.157 61.063 61.300 -0.133 0.000 1.314 256 I CB 0.243 38.229 38.000 -0.024 0.000 1.423 256 I HN 0.465 nan 8.210 nan 0.000 0.503 257 D N 6.675 127.046 120.400 -0.048 0.000 2.283 257 D HA 0.054 4.694 4.640 -0.000 0.000 0.248 257 D C 0.189 176.489 176.300 0.001 0.000 1.072 257 D CA 0.118 54.131 54.000 0.020 0.000 0.929 257 D CB 0.818 41.728 40.800 0.184 0.000 1.182 257 D HN 0.383 nan 8.370 nan 0.000 0.433 258 E N 1.884 122.082 120.200 -0.005 0.000 2.222 258 E HA -0.242 4.108 4.350 -0.000 0.000 0.189 258 E C 0.842 177.398 176.600 -0.075 0.000 1.415 258 E CA 0.161 56.529 56.400 -0.052 0.000 0.689 258 E CB -1.152 28.528 29.700 -0.035 0.000 1.107 258 E HN 0.590 nan 8.360 nan 0.000 0.350 259 I N 0.875 121.398 120.570 -0.079 0.000 2.617 259 I HA -0.203 3.967 4.170 -0.000 0.000 0.256 259 I C 2.014 178.075 176.117 -0.094 0.000 1.167 259 I CA 1.378 62.657 61.300 -0.034 0.000 1.469 259 I CB 0.087 38.109 38.000 0.037 0.000 1.098 259 I HN 0.197 nan 8.210 nan 0.000 0.436 260 D N 0.638 120.820 120.400 -0.364 0.000 2.309 260 D HA -0.235 4.405 4.640 -0.000 0.000 0.212 260 D C 1.467 177.596 176.300 -0.284 0.000 0.968 260 D CA 0.782 54.383 54.000 -0.665 0.000 0.882 260 D CB -0.449 39.342 40.800 -1.682 0.000 0.918 260 D HN 0.229 nan 8.370 nan 0.000 0.503 261 K N 0.658 120.947 120.400 -0.185 0.000 2.555 261 K HA 0.075 4.394 4.320 -0.000 0.000 0.193 261 K C 1.497 178.071 176.600 -0.043 0.000 1.032 261 K CA 0.161 56.389 56.287 -0.099 0.000 1.004 261 K CB 0.050 32.507 32.500 -0.073 0.000 0.804 261 K HN 0.576 nan 8.250 nan 0.000 0.496 262 I N -2.909 117.647 120.570 -0.023 0.000 3.326 262 I HA 0.255 4.425 4.170 -0.000 0.000 0.336 262 I C -0.502 175.628 176.117 0.022 0.000 1.543 262 I CA -0.710 60.596 61.300 0.009 0.000 1.013 262 I CB 0.015 38.032 38.000 0.029 0.000 1.468 262 I HN -0.277 nan 8.210 nan 0.000 0.515 263 C N 1.552 120.868 119.300 0.026 0.000 2.366 263 C HA 0.440 4.900 4.460 -0.000 0.000 0.345 263 C C 1.161 176.171 174.990 0.034 0.000 1.209 263 C CA -0.483 58.565 59.018 0.049 0.000 2.050 263 C CB 1.363 29.163 27.740 0.100 0.000 2.359 263 C HN 0.537 nan 8.230 nan 0.000 0.527 272 D N 0.591 120.993 120.400 0.002 0.000 2.249 272 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 272 D C 1.289 177.591 176.300 0.004 0.000 0.962 272 D CA 2.370 56.371 54.000 0.003 0.000 0.860 272 D CB 0.526 41.327 40.800 0.002 0.000 0.955 272 D HN 0.751 nan 8.370 nan 0.000 0.505 273 V N -1.375 118.541 119.914 0.003 0.000 3.252 273 V HA 0.217 4.337 4.120 -0.000 0.000 0.320 273 V C 1.857 177.954 176.094 0.005 0.000 1.459 273 V CA 0.525 62.827 62.300 0.003 0.000 1.095 273 V CB -0.064 31.759 31.823 0.000 0.000 0.997 273 V HN 0.063 nan 8.190 nan 0.000 0.469 274 S N 1.676 117.380 115.700 0.007 0.000 2.368 274 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 274 S C 2.004 176.615 174.600 0.018 0.000 1.029 274 S CA 1.411 59.618 58.200 0.012 0.000 0.988 274 S CB -0.417 62.792 63.200 0.014 0.000 0.838 274 S HN 0.642 nan 8.310 nan 0.000 0.462 275 R N 1.394 121.904 120.500 0.017 0.000 2.061 275 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 275 R C 2.568 178.878 176.300 0.016 0.000 1.140 275 R CA 1.322 57.435 56.100 0.021 0.000 0.940 275 R CB -0.557 29.753 30.300 0.016 0.000 0.839 275 R HN 0.457 nan 8.270 nan 0.000 0.429 276 E N 1.117 121.324 120.200 0.011 0.000 2.333 276 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 276 E C 1.438 178.036 176.600 -0.005 0.000 1.010 276 E CA 1.486 57.890 56.400 0.006 0.000 0.841 276 E CB -0.140 29.563 29.700 0.005 0.000 0.757 276 E HN 0.477 nan 8.360 nan 0.000 0.508 277 G N -0.081 108.716 108.800 -0.004 0.000 3.042 277 G HA2 0.038 3.998 3.960 -0.000 0.000 0.212 277 G HA3 0.038 3.998 3.960 -0.000 0.000 0.212 277 G C 1.429 176.313 174.900 -0.026 0.000 1.166 277 G CA 0.330 45.422 45.100 -0.014 0.000 0.767 277 G HN 0.212 nan 8.290 nan 0.000 0.546 278 V N -0.035 119.869 119.914 -0.017 0.000 3.174 278 V HA -0.079 4.041 4.120 -0.000 0.000 0.254 278 V C 2.584 178.635 176.094 -0.072 0.000 1.120 278 V CA 0.951 63.226 62.300 -0.040 0.000 1.114 278 V CB -0.165 31.671 31.823 0.022 0.000 0.756 278 V HN 0.341 nan 8.190 nan 0.000 0.467 279 Q N 0.177 119.950 119.800 -0.045 0.000 1.993 279 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 279 Q C 2.533 178.486 176.000 -0.079 0.000 0.984 279 Q CA 1.275 57.046 55.803 -0.054 0.000 0.837 279 Q CB -0.293 28.427 28.738 -0.029 0.000 0.902 279 Q HN 0.438 nan 8.270 nan 0.000 0.423 280 R N 1.133 121.594 120.500 -0.065 0.000 2.096 280 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 280 R C 1.751 177.994 176.300 -0.094 0.000 1.139 280 R CA 1.772 57.830 56.100 -0.071 0.000 0.952 280 R CB -0.735 29.533 30.300 -0.053 0.000 0.854 280 R HN 0.374 nan 8.270 nan 0.000 0.436 281 D N 0.529 120.867 120.400 -0.104 0.000 2.149 281 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 281 D C 1.833 178.025 176.300 -0.180 0.000 0.990 281 D CA 0.762 54.679 54.000 -0.138 0.000 0.839 281 D CB -0.137 40.569 40.800 -0.158 0.000 0.948 281 D HN 0.003 nan 8.370 nan 0.000 0.460 282 L N 0.238 121.346 121.223 -0.192 0.000 2.056 282 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 282 L C 1.905 178.648 176.870 -0.212 0.000 1.078 282 L CA 1.175 55.886 54.840 -0.215 0.000 0.749 282 L CB -0.453 41.495 42.059 -0.185 0.000 0.901 282 L HN 0.128 nan 8.230 nan 0.000 0.433 283 L N -0.305 120.811 121.223 -0.179 0.000 2.056 283 L HA -0.339 4.001 4.340 -0.000 0.000 0.237 283 L C -0.149 176.609 176.870 -0.187 0.000 1.106 283 L CA 2.411 57.145 54.840 -0.177 0.000 0.829 283 L CB -2.176 39.808 42.059 -0.125 0.000 0.924 283 L HN 0.226 nan 8.230 nan 0.000 0.447 284 P HA -0.234 nan 4.420 nan 0.000 0.221 284 P C 1.414 178.633 177.300 -0.135 0.000 1.151 284 P CA 1.525 64.554 63.100 -0.119 0.000 0.843 284 P CB 0.049 31.692 31.700 -0.094 0.000 0.778 285 L N -1.118 119.988 121.223 -0.195 0.000 2.071 285 L HA -0.064 4.276 4.340 -0.000 0.000 0.201 285 L C 2.486 179.089 176.870 -0.444 0.000 1.076 285 L CA 1.395 56.105 54.840 -0.217 0.000 0.755 285 L CB -1.630 40.313 42.059 -0.193 0.000 0.915 285 L HN -0.111 nan 8.230 nan 0.000 0.445 286 V N -2.287 117.178 119.914 -0.748 0.000 2.913 286 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 286 V C 1.688 177.598 176.094 -0.308 0.000 1.098 286 V CA 1.649 63.492 62.300 -0.761 0.000 1.121 286 V CB -0.567 30.865 31.823 -0.651 0.000 0.714 286 V HN 0.608 nan 8.190 nan 0.000 0.487 287 E N 0.867 120.931 120.200 -0.226 0.000 2.465 287 E HA 0.339 4.689 4.350 -0.000 0.000 0.195 287 E C 0.908 177.444 176.600 -0.107 0.000 1.028 287 E CA 0.329 56.647 56.400 -0.136 0.000 0.899 287 E CB -0.203 29.427 29.700 -0.116 0.000 1.032 287 E HN 0.882 nan 8.360 nan 0.000 0.468 288 G N 1.472 110.209 108.800 -0.105 0.000 3.347 288 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.597 288 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.597 288 G C -0.128 174.732 174.900 -0.067 0.000 0.831 288 G CA 0.386 45.439 45.100 -0.078 0.000 0.778 288 G HN 0.448 nan 8.290 nan 0.000 0.459 289 S N 0.272 115.944 115.700 -0.047 0.000 3.070 289 S HA 0.892 5.362 4.470 -0.000 0.000 0.320 289 S C -0.404 174.182 174.600 -0.023 0.000 1.215 289 S CA 0.057 58.233 58.200 -0.039 0.000 0.956 289 S CB 2.040 65.214 63.200 -0.044 0.000 1.337 289 S HN 1.396 nan 8.310 nan 0.000 0.639 290 T N 1.696 116.239 114.554 -0.018 0.000 3.008 290 T HA 0.593 4.943 4.350 -0.000 0.000 0.328 290 T C -0.286 174.412 174.700 -0.003 0.000 1.020 290 T CA -0.420 61.676 62.100 -0.008 0.000 1.043 290 T CB 0.717 69.580 68.868 -0.008 0.000 1.010 290 T HN 1.196 nan 8.240 nan 0.000 0.466 291 V N 1.368 121.285 119.914 0.006 0.000 2.743 291 V HA 0.836 4.956 4.120 -0.000 0.000 0.301 291 V C 0.329 176.431 176.094 0.015 0.000 1.057 291 V CA -0.527 61.778 62.300 0.008 0.000 1.006 291 V CB 1.815 33.647 31.823 0.015 0.000 1.024 291 V HN 0.691 nan 8.190 nan 0.000 0.473 292 S N 2.494 118.201 115.700 0.012 0.000 2.578 292 S HA 0.842 5.312 4.470 -0.000 0.000 0.283 292 S C -0.098 174.514 174.600 0.020 0.000 1.195 292 S CA 0.236 58.445 58.200 0.014 0.000 1.050 292 S CB 0.770 63.974 63.200 0.006 0.000 1.012 292 S HN 1.574 nan 8.310 nan 0.000 0.511 293 T N 0.273 114.842 114.554 0.024 0.000 2.889 293 T HA 0.378 4.727 4.350 -0.000 0.000 0.315 293 T C -0.054 174.636 174.700 -0.018 0.000 1.291 293 T CA -1.121 60.993 62.100 0.022 0.000 1.028 293 T CB 1.069 69.986 68.868 0.081 0.000 1.235 293 T HN 0.631 nan 8.240 nan 0.000 0.491 294 K N 0.175 120.511 120.400 -0.107 0.000 2.732 294 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 294 K C 0.405 176.807 176.600 -0.331 0.000 0.992 294 K CA 0.814 56.976 56.287 -0.209 0.000 1.035 294 K CB -0.455 31.890 32.500 -0.258 0.000 0.843 294 K HN 0.615 nan 8.250 nan 0.000 0.488 295 H N -0.751 118.322 119.070 0.004 0.000 3.400 295 H HA 0.247 4.803 4.556 -0.000 0.000 0.251 295 H C 0.947 176.277 175.328 0.004 0.000 1.040 295 H CA 0.713 56.764 56.048 0.004 0.000 1.175 295 H CB 1.692 31.457 29.762 0.004 0.000 1.487 295 H HN 0.448 nan 8.280 nan 0.000 0.505 296 G N 0.692 109.560 108.800 0.114 0.000 2.340 296 G HA2 0.081 4.041 3.960 -0.000 0.000 0.282 296 G HA3 0.081 4.041 3.960 -0.000 0.000 0.282 296 G C -1.359 173.572 174.900 0.051 0.000 1.312 296 G CA -0.819 44.321 45.100 0.066 0.000 0.942 296 G HN -0.072 nan 8.290 nan 0.000 0.495 297 M N 1.005 120.625 119.600 0.034 0.000 2.264 297 M HA 0.632 5.112 4.480 -0.000 0.000 0.352 297 M C 0.363 176.676 176.300 0.022 0.000 1.173 297 M CA -1.120 54.194 55.300 0.024 0.000 1.075 297 M CB 0.522 33.130 32.600 0.014 0.000 1.621 297 M HN 1.381 nan 8.290 nan 0.000 0.457 298 V N 1.203 121.130 119.914 0.021 0.000 2.638 298 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 298 V C -0.770 175.330 176.094 0.011 0.000 1.052 298 V CA -1.024 61.286 62.300 0.017 0.000 0.885 298 V CB 1.983 33.820 31.823 0.023 0.000 0.999 298 V HN 0.745 nan 8.190 nan 0.000 0.424 299 K N 2.607 123.009 120.400 0.003 0.000 2.211 299 K HA 0.530 4.849 4.320 -0.000 0.000 0.275 299 K C 1.051 177.655 176.600 0.006 0.000 1.024 299 K CA 0.330 56.612 56.287 -0.008 0.000 0.887 299 K CB 1.446 33.926 32.500 -0.032 0.000 1.084 299 K HN 0.979 nan 8.250 nan 0.000 0.463 300 T N -1.818 112.749 114.554 0.021 0.000 3.272 300 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 300 T C 0.439 175.170 174.700 0.052 0.000 1.082 300 T CA 0.024 62.174 62.100 0.083 0.000 0.968 300 T CB -0.243 68.714 68.868 0.149 0.000 1.015 300 T HN 0.365 nan 8.240 nan 0.000 0.563 301 D N 1.671 122.032 120.400 -0.065 0.000 2.092 301 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 301 D C 1.320 177.434 176.300 -0.310 0.000 0.994 301 D CA 1.168 55.027 54.000 -0.235 0.000 0.828 301 D CB -0.073 40.496 40.800 -0.386 0.000 0.963 301 D HN 0.531 nan 8.370 nan 0.000 0.450 302 H N -0.492 118.605 119.070 0.045 0.000 2.503 302 H HA 0.309 4.865 4.556 -0.000 0.000 0.296 302 H C -0.021 175.337 175.328 0.049 0.000 1.097 302 H CA -0.267 55.808 56.048 0.045 0.000 1.055 302 H CB -0.081 29.688 29.762 0.011 0.000 1.580 302 H HN 0.164 nan 8.280 nan 0.000 0.546 303 I N 1.903 122.560 120.570 0.145 0.000 2.428 303 I HA -0.027 4.143 4.170 -0.000 0.000 0.289 303 I C -0.010 176.132 176.117 0.041 0.000 1.019 303 I CA -0.731 60.586 61.300 0.029 0.000 1.351 303 I CB 1.288 39.255 38.000 -0.054 0.000 1.412 303 I HN -0.012 nan 8.210 nan 0.000 0.513 304 L N 7.956 129.132 121.223 -0.078 0.000 2.276 304 L HA 0.427 4.767 4.340 -0.000 0.000 0.286 304 L C -1.280 175.480 176.870 -0.184 0.000 1.061 304 L CA 0.273 55.114 54.840 0.002 0.000 0.807 304 L CB 0.328 42.410 42.059 0.039 0.000 1.177 304 L HN 0.205 nan 8.230 nan 0.000 0.429 305 F N 6.226 126.200 119.950 0.041 0.000 2.402 305 F HA 0.540 5.067 4.527 -0.000 0.000 0.355 305 F C 0.050 175.863 175.800 0.020 0.000 1.123 305 F CA -0.432 57.578 58.000 0.017 0.000 1.021 305 F CB 1.079 40.070 39.000 -0.015 0.000 1.160 305 F HN 0.286 nan 8.300 nan 0.000 0.451 306 I N 3.273 123.919 120.570 0.126 0.000 2.404 306 I HA 0.759 4.929 4.170 -0.000 0.000 0.293 306 I C -0.388 175.618 176.117 -0.186 0.000 0.992 306 I CA -0.899 60.453 61.300 0.085 0.000 1.149 306 I CB 1.806 39.974 38.000 0.281 0.000 1.315 306 I HN 0.626 nan 8.210 nan 0.000 0.446 307 A N 4.315 127.021 122.820 -0.191 0.000 2.414 307 A HA 0.649 4.969 4.320 -0.000 0.000 0.286 307 A C -0.231 177.237 177.584 -0.193 0.000 1.073 307 A CA -0.525 51.324 52.037 -0.312 0.000 0.727 307 A CB 1.355 20.297 19.000 -0.097 0.000 1.215 307 A HN 0.746 nan 8.150 nan 0.000 0.430 308 S N 1.660 117.185 115.700 -0.292 0.000 2.707 308 S HA 0.943 5.413 4.470 -0.000 0.000 0.276 308 S C 0.322 174.948 174.600 0.044 0.000 1.179 308 S CA 0.025 58.228 58.200 0.005 0.000 0.992 308 S CB 1.647 64.950 63.200 0.172 0.000 1.030 308 S HN 2.308 nan 8.310 nan 0.000 0.554 309 G N -1.401 107.459 108.800 0.100 0.000 2.368 309 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 309 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 309 G C -0.115 174.794 174.900 0.014 0.000 1.467 309 G CA -0.188 44.865 45.100 -0.077 0.000 0.804 309 G HN 1.141 nan 8.290 nan 0.000 0.535 310 A N -0.866 121.860 122.820 -0.157 0.000 1.970 310 A HA 0.638 4.958 4.320 -0.000 0.000 0.204 310 A C 0.870 178.540 177.584 0.143 0.000 1.325 310 A CA 1.027 53.076 52.037 0.020 0.000 0.767 310 A CB -0.368 18.618 19.000 -0.023 0.000 0.949 310 A HN 1.571 nan 8.150 nan 0.000 0.481 311 F N -0.210 119.753 119.950 0.021 0.000 3.040 311 F HA -0.277 4.250 4.527 0.000 0.000 0.298 311 F C 1.446 177.255 175.800 0.016 0.000 0.948 311 F CA 0.995 59.005 58.000 0.016 0.000 1.022 311 F CB -2.215 36.794 39.000 0.015 0.000 1.023 311 F HN 0.610 nan 8.300 nan 0.000 0.742 312 Q N -1.039 118.812 119.800 0.084 0.000 2.302 312 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 312 Q C 1.830 177.865 176.000 0.059 0.000 0.936 312 Q CA 1.401 57.245 55.803 0.068 0.000 0.886 312 Q CB -0.147 28.611 28.738 0.033 0.000 0.986 312 Q HN 0.561 nan 8.270 nan 0.000 0.487 313 V N -1.351 118.591 119.914 0.047 0.000 2.403 313 V HA 0.347 4.466 4.120 -0.000 0.000 0.239 313 V C 1.288 177.432 176.094 0.082 0.000 1.041 313 V CA 0.343 62.668 62.300 0.043 0.000 1.051 313 V CB -0.750 31.080 31.823 0.012 0.000 0.704 313 V HN 0.329 nan 8.190 nan 0.000 0.472 314 A N 0.665 123.565 122.820 0.133 0.000 2.298 314 A HA 0.828 5.148 4.320 -0.000 0.000 0.302 314 A C 0.073 177.841 177.584 0.307 0.000 1.177 314 A CA -0.786 51.379 52.037 0.213 0.000 0.912 314 A CB 0.690 19.842 19.000 0.254 0.000 1.331 314 A HN 0.581 nan 8.150 nan 0.000 0.504 315 R N -0.752 119.874 120.500 0.210 0.000 2.686 315 R HA 0.425 4.765 4.340 -0.000 0.000 0.286 315 R C -2.318 173.854 176.300 -0.214 0.000 0.969 315 R CA -1.641 54.460 56.100 0.002 0.000 0.898 315 R CB 1.685 31.974 30.300 -0.018 0.000 1.183 315 R HN 0.368 nan 8.270 nan 0.000 0.456 316 P HA -0.250 nan 4.420 nan 0.000 0.216 316 P C 0.963 178.091 177.300 -0.286 0.000 1.153 316 P CA 1.558 64.170 63.100 -0.812 0.000 0.858 316 P CB 0.182 31.405 31.700 -0.794 0.000 0.789 317 S N -1.012 114.573 115.700 -0.191 0.000 2.461 317 S HA -0.248 4.222 4.470 -0.000 0.000 0.246 317 S C 1.592 176.160 174.600 -0.052 0.000 1.007 317 S CA 1.657 59.798 58.200 -0.098 0.000 0.976 317 S CB -1.294 61.863 63.200 -0.071 0.000 0.763 317 S HN 0.170 nan 8.310 nan 0.000 0.508 318 D N 1.525 121.908 120.400 -0.028 0.000 2.144 318 D HA 0.098 4.738 4.640 -0.000 0.000 0.200 318 D C 0.854 177.169 176.300 0.025 0.000 0.978 318 D CA 0.280 54.291 54.000 0.018 0.000 0.833 318 D CB -0.393 40.446 40.800 0.064 0.000 0.961 318 D HN 0.428 nan 8.370 nan 0.000 0.470 319 L N 2.341 123.585 121.223 0.034 0.000 2.605 319 L HA -0.075 4.265 4.340 -0.000 0.000 0.296 319 L C 1.129 178.001 176.870 0.002 0.000 1.255 319 L CA -0.182 54.678 54.840 0.033 0.000 0.879 319 L CB -0.037 42.041 42.059 0.031 0.000 1.124 319 L HN 0.110 nan 8.230 nan 0.000 0.507 320 I N 1.178 121.747 120.570 -0.002 0.000 2.948 320 I HA -0.072 4.098 4.170 -0.000 0.000 0.303 320 I C -1.572 174.531 176.117 -0.023 0.000 1.224 320 I CA -1.171 60.121 61.300 -0.014 0.000 1.442 320 I CB -0.147 37.840 38.000 -0.022 0.000 1.328 320 I HN 0.466 nan 8.210 nan 0.000 0.578 321 P HA -0.180 nan 4.420 nan 0.000 0.217 321 P C 1.045 178.326 177.300 -0.032 0.000 1.151 321 P CA 1.631 64.715 63.100 -0.026 0.000 0.849 321 P CB 0.184 31.870 31.700 -0.022 0.000 0.787 322 E N -0.813 119.365 120.200 -0.036 0.000 2.007 322 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 322 E C 1.868 178.437 176.600 -0.052 0.000 0.999 322 E CA 0.883 57.257 56.400 -0.045 0.000 0.811 322 E CB -1.405 28.264 29.700 -0.052 0.000 0.762 322 E HN 0.027 nan 8.360 nan 0.000 0.450 323 L N 1.313 122.502 121.223 -0.057 0.000 2.021 323 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 323 L C 2.103 178.943 176.870 -0.050 0.000 1.074 323 L CA 1.885 56.686 54.840 -0.065 0.000 0.760 323 L CB -0.729 41.295 42.059 -0.058 0.000 0.889 323 L HN 0.219 nan 8.230 nan 0.000 0.433 324 Q N -1.121 118.655 119.800 -0.040 0.000 2.029 324 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 324 Q C 2.075 178.055 176.000 -0.035 0.000 0.999 324 Q CA 1.725 57.505 55.803 -0.038 0.000 0.857 324 Q CB -0.836 27.878 28.738 -0.039 0.000 0.926 324 Q HN 0.686 nan 8.270 nan 0.000 0.415 325 G N 0.829 109.608 108.800 -0.034 0.000 2.517 325 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 325 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 325 G C 1.218 176.101 174.900 -0.029 0.000 1.109 325 G CA 0.623 45.706 45.100 -0.029 0.000 0.746 325 G HN 0.116 nan 8.290 nan 0.000 0.576 326 R N -0.380 120.096 120.500 -0.041 0.000 2.466 326 R HA 0.346 4.686 4.340 -0.000 0.000 0.279 326 R C 0.087 176.371 176.300 -0.027 0.000 0.976 326 R CA -0.056 56.016 56.100 -0.046 0.000 1.081 326 R CB 0.019 30.264 30.300 -0.091 0.000 1.215 326 R HN 0.341 nan 8.270 nan 0.000 0.546 327 L N 1.688 122.903 121.223 -0.015 0.000 2.574 327 L HA 0.238 4.578 4.340 -0.000 0.000 0.258 327 L C -1.604 175.266 176.870 0.001 0.000 1.520 327 L CA -1.004 53.838 54.840 0.003 0.000 0.775 327 L CB 1.835 43.891 42.059 -0.005 0.000 1.028 327 L HN -0.155 nan 8.230 nan 0.000 0.516 328 P HA -0.134 nan 4.420 nan 0.000 0.215 328 P C 0.840 178.146 177.300 0.010 0.000 1.157 328 P CA 1.020 64.124 63.100 0.006 0.000 0.863 328 P CB 0.666 32.374 31.700 0.013 0.000 0.787 329 I N 1.202 121.787 120.570 0.025 0.000 2.648 329 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 329 I C 1.015 177.147 176.117 0.025 0.000 1.153 329 I CA 0.408 61.726 61.300 0.030 0.000 1.426 329 I CB 0.160 38.188 38.000 0.047 0.000 1.381 329 I HN -0.076 nan 8.210 nan 0.000 0.571 330 R N 6.301 126.813 120.500 0.019 0.000 2.721 330 R HA 0.324 4.664 4.340 -0.000 0.000 0.272 330 R C -0.772 175.542 176.300 0.024 0.000 1.721 330 R CA -0.463 55.644 56.100 0.012 0.000 1.325 330 R CB 1.141 31.430 30.300 -0.018 0.000 1.271 330 R HN 0.502 nan 8.270 nan 0.000 0.556 331 V N -1.113 118.828 119.914 0.045 0.000 3.336 331 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 331 V C 0.307 176.435 176.094 0.056 0.000 1.073 331 V CA -0.660 61.670 62.300 0.051 0.000 1.074 331 V CB 1.455 33.317 31.823 0.065 0.000 1.161 331 V HN 0.619 nan 8.190 nan 0.000 0.460 332 E N 0.077 120.310 120.200 0.055 0.000 2.314 332 E HA 0.664 5.014 4.350 -0.000 0.000 0.272 332 E C -2.090 174.548 176.600 0.063 0.000 0.884 332 E CA -0.829 55.607 56.400 0.060 0.000 0.753 332 E CB 2.086 31.812 29.700 0.043 0.000 1.213 332 E HN 0.658 nan 8.360 nan 0.000 0.432 333 L N 2.859 124.126 121.223 0.073 0.000 2.356 333 L HA 0.393 4.733 4.340 -0.000 0.000 0.277 333 L C 0.155 177.060 176.870 0.058 0.000 0.996 333 L CA -0.440 54.439 54.840 0.066 0.000 0.822 333 L CB 1.825 43.931 42.059 0.079 0.000 1.256 333 L HN 0.665 nan 8.230 nan 0.000 0.413 334 T N 0.238 114.818 114.554 0.043 0.000 2.849 334 T HA 0.772 5.122 4.350 -0.000 0.000 0.284 334 T C 0.306 175.027 174.700 0.035 0.000 1.004 334 T CA -0.586 61.535 62.100 0.036 0.000 1.021 334 T CB 1.245 70.127 68.868 0.023 0.000 1.013 334 T HN 0.683 nan 8.240 nan 0.000 0.527 335 A N 1.957 124.799 122.820 0.035 0.000 2.302 335 A HA 0.589 4.909 4.320 -0.000 0.000 0.285 335 A C 0.045 177.630 177.584 0.002 0.000 1.105 335 A CA -0.851 51.207 52.037 0.035 0.000 0.816 335 A CB -0.046 18.983 19.000 0.047 0.000 1.067 335 A HN 0.730 nan 8.150 nan 0.000 0.489 336 L N 1.354 122.557 121.223 -0.034 0.000 2.416 336 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 336 L C 0.775 177.506 176.870 -0.233 0.000 1.161 336 L CA 0.734 55.451 54.840 -0.205 0.000 0.845 336 L CB 0.875 42.742 42.059 -0.320 0.000 1.119 336 L HN 0.672 nan 8.230 nan 0.000 0.464 337 S N 1.911 117.452 115.700 -0.265 0.000 2.707 337 S HA 0.626 5.096 4.470 -0.000 0.000 0.303 337 S C 0.856 175.259 174.600 -0.327 0.000 1.132 337 S CA 0.040 58.181 58.200 -0.098 0.000 1.046 337 S CB 1.089 64.256 63.200 -0.055 0.000 1.004 337 S HN 0.935 nan 8.310 nan 0.000 0.483 338 A N 5.160 127.808 122.820 -0.287 0.000 1.742 338 A HA -0.372 3.948 4.320 -0.000 0.000 0.355 338 A C 2.245 179.759 177.584 -0.117 0.000 5.205 338 A CA 3.256 55.202 52.037 -0.152 0.000 1.025 338 A CB -2.208 16.567 19.000 -0.374 0.000 0.587 338 A HN 1.981 nan 8.150 nan 0.000 0.479 339 A N -1.760 120.967 122.820 -0.156 0.000 2.042 339 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 339 A C 1.712 179.241 177.584 -0.093 0.000 1.167 339 A CA 2.346 54.325 52.037 -0.098 0.000 0.649 339 A CB -0.816 18.123 19.000 -0.102 0.000 0.809 339 A HN 0.769 nan 8.150 nan 0.000 0.457 340 D N -0.924 119.368 120.400 -0.180 0.000 2.077 340 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 340 D C 1.689 177.929 176.300 -0.101 0.000 0.986 340 D CA 1.294 55.179 54.000 -0.192 0.000 0.829 340 D CB -0.347 40.250 40.800 -0.337 0.000 0.983 340 D HN 0.432 nan 8.370 nan 0.000 0.453 341 F N 1.720 121.692 119.950 0.037 0.000 2.069 341 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 341 F C 2.447 178.242 175.800 -0.008 0.000 1.113 341 F CA 0.754 58.767 58.000 0.021 0.000 1.214 341 F CB -1.160 37.866 39.000 0.044 0.000 0.978 341 F HN 0.021 nan 8.300 nan 0.000 0.474 342 E N 0.129 120.432 120.200 0.170 0.000 2.271 342 E HA -0.306 4.044 4.350 -0.000 0.000 0.209 342 E C 2.218 178.842 176.600 0.040 0.000 1.046 342 E CA 1.976 58.422 56.400 0.077 0.000 0.840 342 E CB -0.049 29.673 29.700 0.036 0.000 0.738 342 E HN 0.432 nan 8.360 nan 0.000 0.470 343 R N -0.672 119.850 120.500 0.036 0.000 2.128 343 R HA 0.145 4.485 4.340 -0.000 0.000 0.211 343 R C 2.474 178.785 176.300 0.019 0.000 1.067 343 R CA 0.675 56.783 56.100 0.014 0.000 1.010 343 R CB 0.054 30.355 30.300 0.001 0.000 0.922 343 R HN 0.229 nan 8.270 nan 0.000 0.457 344 I N 1.004 121.607 120.570 0.055 0.000 2.493 344 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 344 I C 1.558 177.680 176.117 0.008 0.000 1.160 344 I CA 0.733 62.067 61.300 0.056 0.000 1.445 344 I CB -0.062 38.016 38.000 0.129 0.000 1.086 344 I HN 0.121 nan 8.210 nan 0.000 0.433 345 L N 0.403 121.623 121.223 -0.006 0.000 2.201 345 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 345 L C 2.373 179.176 176.870 -0.111 0.000 1.105 345 L CA 2.223 57.013 54.840 -0.084 0.000 0.775 345 L CB -1.652 40.347 42.059 -0.100 0.000 0.913 345 L HN 0.458 nan 8.230 nan 0.000 0.440 346 T N -6.415 108.098 114.554 -0.069 0.000 3.057 346 T HA 0.111 4.461 4.350 -0.000 0.000 0.254 346 T C 1.504 176.168 174.700 -0.060 0.000 0.965 346 T CA -0.229 61.829 62.100 -0.070 0.000 0.978 346 T CB 0.335 69.174 68.868 -0.049 0.000 1.169 346 T HN 0.141 nan 8.240 nan 0.000 0.489 347 E N 1.967 122.140 120.200 -0.045 0.000 2.016 347 E HA 0.096 4.446 4.350 -0.000 0.000 0.190 347 E C -1.577 174.981 176.600 -0.070 0.000 0.985 347 E CA 0.138 56.507 56.400 -0.052 0.000 0.802 347 E CB -1.427 28.253 29.700 -0.033 0.000 0.762 347 E HN 0.384 nan 8.360 nan 0.000 0.448 348 P HA -0.172 nan 4.420 nan 0.000 0.269 348 P C -0.443 176.813 177.300 -0.074 0.000 1.185 348 P CA 0.838 63.913 63.100 -0.041 0.000 0.769 348 P CB 0.224 31.932 31.700 0.014 0.000 0.809 349 H N 2.584 121.534 119.070 -0.201 0.000 3.082 349 H HA 0.209 4.765 4.556 -0.000 0.000 0.275 349 H C 0.666 175.963 175.328 -0.052 0.000 1.032 349 H CA 1.121 57.059 56.048 -0.183 0.000 1.477 349 H CB -0.362 29.166 29.762 -0.390 0.000 1.520 349 H HN 0.615 nan 8.280 nan 0.000 0.521 350 A N 3.922 126.729 122.820 -0.021 0.000 2.917 350 A HA -0.196 4.124 4.320 -0.000 0.000 0.286 350 A C 1.000 178.587 177.584 0.005 0.000 1.435 350 A CA 0.675 52.722 52.037 0.016 0.000 0.737 350 A CB -2.099 16.954 19.000 0.089 0.000 1.049 350 A HN 0.794 nan 8.150 nan 0.000 0.483 351 S N -0.355 115.325 115.700 -0.033 0.000 2.617 351 S HA 0.602 5.072 4.470 -0.000 0.000 0.255 351 S C 1.464 176.025 174.600 -0.065 0.000 1.318 351 S CA -0.114 58.062 58.200 -0.041 0.000 0.978 351 S CB 0.550 63.712 63.200 -0.063 0.000 0.961 351 S HN 0.853 nan 8.310 nan 0.000 0.582 352 L N 0.892 122.058 121.223 -0.094 0.000 1.970 352 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 352 L C 3.234 180.067 176.870 -0.062 0.000 1.071 352 L CA 2.181 56.964 54.840 -0.095 0.000 0.751 352 L CB -1.375 40.597 42.059 -0.145 0.000 0.889 352 L HN 1.078 nan 8.230 nan 0.000 0.432 353 T N -3.553 110.877 114.554 -0.208 0.000 2.746 353 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 353 T C 1.592 176.250 174.700 -0.071 0.000 1.039 353 T CA 1.338 63.209 62.100 -0.383 0.000 1.142 353 T CB -0.424 67.958 68.868 -0.810 0.000 0.866 353 T HN 0.343 nan 8.240 nan 0.000 0.444 354 E N 1.012 121.171 120.200 -0.067 0.000 2.049 354 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 354 E C 2.505 179.110 176.600 0.008 0.000 1.007 354 E CA 1.622 58.014 56.400 -0.013 0.000 0.809 354 E CB -0.255 29.416 29.700 -0.048 0.000 0.749 354 E HN 0.636 nan 8.360 nan 0.000 0.450 355 Q N -0.223 119.552 119.800 -0.041 0.000 1.985 355 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 355 Q C 1.976 177.913 176.000 -0.105 0.000 0.996 355 Q CA 2.022 57.763 55.803 -0.103 0.000 0.851 355 Q CB -0.252 28.364 28.738 -0.203 0.000 0.921 355 Q HN 0.363 nan 8.270 nan 0.000 0.418 356 Y N 0.457 120.791 120.300 0.057 0.000 2.081 356 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 356 Y C 2.351 178.337 175.900 0.143 0.000 1.163 356 Y CA 1.694 59.864 58.100 0.117 0.000 1.135 356 Y CB -0.070 38.504 38.460 0.190 0.000 0.970 356 Y HN 0.087 nan 8.280 nan 0.000 0.498 357 K N -0.277 120.327 120.400 0.340 0.000 2.059 357 K HA -0.287 4.033 4.320 -0.000 0.000 0.212 357 K C 2.302 178.983 176.600 0.136 0.000 1.050 357 K CA 1.514 57.949 56.287 0.245 0.000 0.927 357 K CB -0.471 32.165 32.500 0.227 0.000 0.714 357 K HN 0.351 nan 8.250 nan 0.000 0.447 358 A N 0.747 123.621 122.820 0.090 0.000 1.968 358 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 358 A C 1.977 179.589 177.584 0.046 0.000 1.169 358 A CA 0.917 52.984 52.037 0.050 0.000 0.638 358 A CB -0.231 18.782 19.000 0.023 0.000 0.812 358 A HN 0.088 nan 8.150 nan 0.000 0.446 359 L N -0.564 120.689 121.223 0.050 0.000 2.056 359 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 359 L C 2.540 179.458 176.870 0.079 0.000 1.078 359 L CA 1.643 56.512 54.840 0.047 0.000 0.749 359 L CB -0.876 41.195 42.059 0.020 0.000 0.901 359 L HN 0.342 nan 8.230 nan 0.000 0.433 360 M N -1.127 118.543 119.600 0.116 0.000 2.229 360 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 360 M C 2.316 178.652 176.300 0.059 0.000 1.063 360 M CA 1.419 56.776 55.300 0.095 0.000 1.114 360 M CB -1.525 31.139 32.600 0.106 0.000 1.387 360 M HN 0.265 nan 8.290 nan 0.000 0.420 361 A N 0.817 123.672 122.820 0.058 0.000 2.148 361 A HA -0.157 4.163 4.320 -0.000 0.000 0.222 361 A C 2.208 179.809 177.584 0.028 0.000 1.161 361 A CA 2.177 54.237 52.037 0.039 0.000 0.662 361 A CB -1.110 17.913 19.000 0.038 0.000 0.799 361 A HN 0.625 nan 8.150 nan 0.000 0.466 362 T N -1.293 113.279 114.554 0.029 0.000 2.978 362 T HA -0.012 4.338 4.350 -0.000 0.000 0.262 362 T C 1.412 176.121 174.700 0.015 0.000 1.063 362 T CA 0.955 63.067 62.100 0.020 0.000 1.140 362 T CB -0.102 68.779 68.868 0.021 0.000 0.886 362 T HN 0.486 nan 8.240 nan 0.000 0.470 363 E N 1.079 121.290 120.200 0.018 0.000 2.427 363 E HA 0.166 4.516 4.350 -0.000 0.000 0.196 363 E C 1.863 178.464 176.600 0.002 0.000 1.028 363 E CA 0.745 57.149 56.400 0.007 0.000 0.864 363 E CB -0.135 29.569 29.700 0.007 0.000 0.813 363 E HN 0.704 nan 8.360 nan 0.000 0.514 364 G N 0.460 109.265 108.800 0.008 0.000 2.238 364 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 364 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 364 G C 0.509 175.412 174.900 0.005 0.000 0.996 364 G CA 0.153 45.255 45.100 0.003 0.000 0.632 364 G HN 0.168 nan 8.290 nan 0.000 0.503 365 V N 1.884 121.803 119.914 0.008 0.000 2.843 365 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 365 V C 0.465 176.567 176.094 0.014 0.000 1.065 365 V CA 0.175 62.480 62.300 0.008 0.000 1.116 365 V CB 1.657 33.488 31.823 0.014 0.000 0.968 365 V HN 0.468 nan 8.190 nan 0.000 0.487 366 N N 4.227 122.929 118.700 0.004 0.000 2.623 366 N HA 0.350 5.090 4.740 -0.000 0.000 0.256 366 N C -0.708 174.795 175.510 -0.011 0.000 1.045 366 N CA -0.470 52.583 53.050 0.005 0.000 0.863 366 N CB 1.092 39.579 38.487 0.001 0.000 1.182 366 N HN 0.703 nan 8.380 nan 0.000 0.523 367 I N 0.177 120.742 120.570 -0.009 0.000 2.918 367 I HA 0.917 5.087 4.170 -0.000 0.000 0.316 367 I C -0.228 175.829 176.117 -0.101 0.000 1.001 367 I CA -0.923 60.330 61.300 -0.080 0.000 1.142 367 I CB 1.818 39.755 38.000 -0.106 0.000 1.356 367 I HN 0.407 nan 8.210 nan 0.000 0.524 368 A N 2.839 125.509 122.820 -0.250 0.000 2.566 368 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 368 A C -1.547 175.826 177.584 -0.351 0.000 1.059 368 A CA -0.430 51.508 52.037 -0.164 0.000 0.691 368 A CB 0.950 19.920 19.000 -0.050 0.000 1.282 368 A HN 0.596 nan 8.150 nan 0.000 0.401 369 F N 1.145 121.114 119.950 0.030 0.000 2.443 369 F HA 0.634 5.161 4.527 -0.000 0.000 0.335 369 F C 1.066 176.879 175.800 0.022 0.000 1.104 369 F CA -0.099 57.916 58.000 0.026 0.000 1.013 369 F CB 2.491 41.502 39.000 0.017 0.000 1.136 369 F HN 0.548 nan 8.300 nan 0.000 0.470 370 T N -1.178 113.473 114.554 0.162 0.000 2.771 370 T HA 0.251 4.601 4.350 -0.000 0.000 0.281 370 T C 0.968 175.729 174.700 0.101 0.000 0.982 370 T CA -0.502 61.659 62.100 0.102 0.000 0.978 370 T CB 1.352 70.256 68.868 0.060 0.000 0.930 370 T HN 0.678 nan 8.240 nan 0.000 0.447 371 T N 3.098 117.698 114.554 0.077 0.000 2.674 371 T HA -0.288 4.062 4.350 -0.000 0.000 0.244 371 T C 1.321 176.054 174.700 0.055 0.000 1.199 371 T CA 2.541 64.675 62.100 0.056 0.000 1.119 371 T CB -0.787 68.104 68.868 0.038 0.000 0.825 371 T HN 0.819 nan 8.240 nan 0.000 0.476 372 D N 1.069 121.500 120.400 0.051 0.000 2.219 372 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 372 D C 2.319 178.654 176.300 0.058 0.000 0.970 372 D CA 1.073 55.100 54.000 0.046 0.000 0.851 372 D CB -0.544 40.279 40.800 0.038 0.000 0.943 372 D HN 0.537 nan 8.370 nan 0.000 0.488 373 A N 1.162 124.030 122.820 0.081 0.000 1.835 373 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 373 A C 2.575 180.214 177.584 0.091 0.000 1.199 373 A CA 1.569 53.666 52.037 0.100 0.000 0.615 373 A CB -1.002 18.091 19.000 0.156 0.000 0.838 373 A HN 0.107 nan 8.150 nan 0.000 0.444 374 V N 0.583 120.557 119.914 0.100 0.000 2.220 374 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 374 V C 2.412 178.532 176.094 0.045 0.000 1.056 374 V CA 2.601 64.930 62.300 0.049 0.000 1.016 374 V CB -0.947 30.892 31.823 0.027 0.000 0.639 374 V HN 0.594 nan 8.190 nan 0.000 0.446 375 K N -0.463 119.964 120.400 0.045 0.000 2.304 375 K HA -0.296 4.024 4.320 -0.000 0.000 0.204 375 K C 2.119 178.746 176.600 0.045 0.000 1.044 375 K CA 1.695 58.006 56.287 0.041 0.000 0.932 375 K CB -0.191 32.327 32.500 0.029 0.000 0.735 375 K HN 0.272 nan 8.250 nan 0.000 0.468 376 K N 0.876 121.303 120.400 0.045 0.000 2.168 376 K HA 0.133 4.453 4.320 -0.000 0.000 0.201 376 K C 1.731 178.354 176.600 0.039 0.000 1.049 376 K CA 0.438 56.750 56.287 0.042 0.000 0.974 376 K CB 0.111 32.635 32.500 0.040 0.000 0.792 376 K HN -0.012 nan 8.250 nan 0.000 0.463 377 I N 0.617 121.204 120.570 0.030 0.000 2.099 377 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 377 I C 2.236 178.359 176.117 0.010 0.000 1.066 377 I CA 1.509 62.809 61.300 0.001 0.000 1.324 377 I CB -0.483 37.505 38.000 -0.021 0.000 1.037 377 I HN 0.187 nan 8.210 nan 0.000 0.401 378 A N 0.621 123.472 122.820 0.053 0.000 1.851 378 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 378 A C 2.208 179.935 177.584 0.238 0.000 1.195 378 A CA 2.317 54.448 52.037 0.157 0.000 0.622 378 A CB -0.823 18.305 19.000 0.213 0.000 0.831 378 A HN 0.476 nan 8.150 nan 0.000 0.444 379 E N 0.338 120.637 120.200 0.166 0.000 2.130 379 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 379 E C 1.881 178.599 176.600 0.196 0.000 0.998 379 E CA 1.842 58.339 56.400 0.162 0.000 0.806 379 E CB -0.513 29.232 29.700 0.075 0.000 0.738 379 E HN 0.510 nan 8.360 nan 0.000 0.459 380 A N 1.128 124.016 122.820 0.115 0.000 1.834 380 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 380 A C 2.575 180.201 177.584 0.071 0.000 1.203 380 A CA 2.653 54.733 52.037 0.073 0.000 0.621 380 A CB -1.562 17.448 19.000 0.017 0.000 0.841 380 A HN 0.461 nan 8.150 nan 0.000 0.446 381 A N -1.264 121.549 122.820 -0.011 0.000 1.929 381 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 381 A C 2.101 179.686 177.584 0.002 0.000 1.211 381 A CA 2.192 54.142 52.037 -0.145 0.000 0.657 381 A CB -0.991 17.700 19.000 -0.515 0.000 0.827 381 A HN 0.761 nan 8.150 nan 0.000 0.462 382 F N 0.035 120.070 119.950 0.141 0.000 2.046 382 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 382 F C 2.381 178.256 175.800 0.125 0.000 1.123 382 F CA 2.424 60.592 58.000 0.280 0.000 1.199 382 F CB -0.302 38.865 39.000 0.279 0.000 0.972 382 F HN 0.155 nan 8.300 nan 0.000 0.474 383 R N 0.215 120.908 120.500 0.321 0.000 2.159 383 R HA -0.236 4.104 4.340 -0.000 0.000 0.252 383 R C 2.342 178.669 176.300 0.045 0.000 1.144 383 R CA 2.008 58.221 56.100 0.187 0.000 0.961 383 R CB -1.382 29.000 30.300 0.137 0.000 0.877 383 R HN 0.478 nan 8.270 nan 0.000 0.444 384 V N 0.036 119.950 119.914 0.001 0.000 2.331 384 V HA -0.127 3.993 4.120 -0.000 0.000 0.242 384 V C 1.597 177.646 176.094 -0.075 0.000 1.034 384 V CA 1.807 64.087 62.300 -0.032 0.000 1.027 384 V CB -0.444 31.360 31.823 -0.032 0.000 0.667 384 V HN 0.299 nan 8.190 nan 0.000 0.457 385 N N 0.725 119.355 118.700 -0.116 0.000 2.096 385 N HA -0.286 4.454 4.740 -0.000 0.000 0.195 385 N C 1.835 177.249 175.510 -0.159 0.000 1.017 385 N CA 2.424 55.392 53.050 -0.135 0.000 0.870 385 N CB -0.462 37.926 38.487 -0.165 0.000 1.024 385 N HN 0.836 nan 8.380 nan 0.000 0.434 386 E N 0.794 120.851 120.200 -0.238 0.000 2.007 386 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 386 E C 1.536 178.098 176.600 -0.064 0.000 0.999 386 E CA 1.064 57.359 56.400 -0.175 0.000 0.811 386 E CB 0.161 29.764 29.700 -0.161 0.000 0.762 386 E HN 0.097 nan 8.360 nan 0.000 0.450 387 K N 0.367 120.747 120.400 -0.033 0.000 2.002 387 K HA -0.091 4.228 4.320 -0.000 0.000 0.209 387 K C 2.099 178.693 176.600 -0.011 0.000 1.048 387 K CA 1.736 58.020 56.287 -0.006 0.000 0.930 387 K CB -0.977 31.528 32.500 0.008 0.000 0.714 387 K HN 0.446 nan 8.250 nan 0.000 0.438 388 T N -0.862 113.680 114.554 -0.020 0.000 4.030 388 T HA 0.127 4.477 4.350 -0.000 0.000 0.282 388 T C 0.174 174.861 174.700 -0.021 0.000 1.102 388 T CA -0.527 61.564 62.100 -0.015 0.000 1.138 388 T CB 0.131 68.991 68.868 -0.014 0.000 2.308 388 T HN -0.036 nan 8.240 nan 0.000 0.456 389 E N 1.847 122.036 120.200 -0.020 0.000 2.130 389 E HA 0.233 4.583 4.350 -0.000 0.000 0.284 389 E C -0.504 176.079 176.600 -0.029 0.000 1.018 389 E CA -0.453 55.935 56.400 -0.020 0.000 0.817 389 E CB 0.146 29.838 29.700 -0.012 0.000 1.078 389 E HN 0.490 nan 8.360 nan 0.000 0.396 390 N N 5.194 123.874 118.700 -0.034 0.000 2.400 390 N HA -0.033 4.707 4.740 -0.000 0.000 0.278 390 N C 0.456 175.958 175.510 -0.013 0.000 1.247 390 N CA 0.099 53.126 53.050 -0.038 0.000 0.970 390 N CB 0.063 38.523 38.487 -0.045 0.000 1.312 390 N HN 0.711 nan 8.380 nan 0.000 0.488 391 I N 0.752 121.315 120.570 -0.011 0.000 3.810 391 I HA 0.343 4.513 4.170 -0.000 0.000 0.322 391 I C 0.995 177.129 176.117 0.028 0.000 1.288 391 I CA -0.226 61.077 61.300 0.004 0.000 1.143 391 I CB -0.336 37.663 38.000 -0.003 0.000 1.012 391 I HN 0.435 nan 8.210 nan 0.000 0.423 392 G N 1.723 110.553 108.800 0.050 0.000 2.553 392 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 392 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 392 G C 0.662 175.645 174.900 0.140 0.000 1.277 392 G CA 0.201 45.370 45.100 0.115 0.000 0.910 392 G HN 0.729 nan 8.290 nan 0.000 0.576 393 A N -0.738 122.204 122.820 0.204 0.000 2.172 393 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 393 A C 2.308 179.926 177.584 0.057 0.000 1.154 393 A CA 1.992 54.140 52.037 0.185 0.000 0.701 393 A CB -0.310 18.858 19.000 0.280 0.000 0.789 393 A HN 0.542 nan 8.150 nan 0.000 0.465 394 R N -0.259 120.297 120.500 0.093 0.000 2.193 394 R HA -0.086 4.253 4.340 -0.000 0.000 0.229 394 R C 1.991 178.334 176.300 0.070 0.000 1.110 394 R CA 1.145 57.340 56.100 0.159 0.000 0.988 394 R CB -0.448 29.895 30.300 0.073 0.000 0.871 394 R HN 0.531 nan 8.270 nan 0.000 0.458 395 R N 0.966 121.426 120.500 -0.067 0.000 2.200 395 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 395 R C 1.961 178.139 176.300 -0.205 0.000 1.127 395 R CA 1.122 57.134 56.100 -0.146 0.000 0.989 395 R CB -0.532 29.628 30.300 -0.233 0.000 0.869 395 R HN 0.223 nan 8.270 nan 0.000 0.459 396 L N -1.078 119.980 121.223 -0.276 0.000 2.072 396 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 396 L C 2.325 179.060 176.870 -0.224 0.000 1.079 396 L CA 1.204 55.860 54.840 -0.307 0.000 0.752 396 L CB -0.746 41.096 42.059 -0.361 0.000 0.906 396 L HN 0.329 nan 8.230 nan 0.000 0.436 397 H N -0.452 118.583 119.070 -0.059 0.000 2.352 397 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 397 H C 2.358 177.683 175.328 -0.006 0.000 1.097 397 H CA 2.012 58.059 56.048 -0.002 0.000 1.311 397 H CB -0.295 29.465 29.762 -0.002 0.000 1.377 397 H HN 0.291 nan 8.280 nan 0.000 0.504 398 T N 0.711 115.307 114.554 0.071 0.000 2.674 398 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 398 T C 2.452 177.138 174.700 -0.023 0.000 1.039 398 T CA 1.390 63.502 62.100 0.019 0.000 1.150 398 T CB -0.373 68.490 68.868 -0.008 0.000 0.864 398 T HN 0.061 nan 8.240 nan 0.000 0.427 399 V N 1.839 121.714 119.914 -0.065 0.000 2.295 399 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 399 V C 2.642 178.678 176.094 -0.096 0.000 1.049 399 V CA 1.346 63.595 62.300 -0.085 0.000 1.024 399 V CB -0.553 31.201 31.823 -0.114 0.000 0.648 399 V HN 0.438 nan 8.190 nan 0.000 0.447 400 M N -0.440 119.098 119.600 -0.103 0.000 2.108 400 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 400 M C 2.228 178.420 176.300 -0.179 0.000 1.066 400 M CA 1.822 57.039 55.300 -0.138 0.000 1.107 400 M CB -1.117 31.435 32.600 -0.079 0.000 1.356 400 M HN 0.389 nan 8.290 nan 0.000 0.406 401 E N 0.268 120.428 120.200 -0.067 0.000 2.047 401 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 401 E C 2.052 178.609 176.600 -0.071 0.000 0.987 401 E CA 1.321 57.696 56.400 -0.042 0.000 0.799 401 E CB -0.059 29.674 29.700 0.055 0.000 0.752 401 E HN 0.335 nan 8.360 nan 0.000 0.449 402 R N -0.091 120.371 120.500 -0.062 0.000 2.103 402 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 402 R C 2.568 178.809 176.300 -0.099 0.000 1.142 402 R CA 1.608 57.669 56.100 -0.064 0.000 0.960 402 R CB -0.528 29.738 30.300 -0.057 0.000 0.858 402 R HN 0.302 nan 8.270 nan 0.000 0.439 403 L N -0.129 121.010 121.223 -0.139 0.000 1.993 403 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 403 L C 1.798 178.526 176.870 -0.237 0.000 1.074 403 L CA 1.348 56.065 54.840 -0.205 0.000 0.746 403 L CB -0.159 41.775 42.059 -0.208 0.000 0.896 403 L HN 0.129 nan 8.230 nan 0.000 0.435 404 M N 0.647 120.091 119.600 -0.260 0.000 2.706 404 M HA -0.151 4.329 4.480 -0.000 0.000 0.251 404 M C 1.448 177.678 176.300 -0.118 0.000 1.070 404 M CA 0.760 55.900 55.300 -0.267 0.000 1.073 404 M CB -1.764 30.487 32.600 -0.581 0.000 1.449 404 M HN 0.500 nan 8.290 nan 0.000 0.531 405 D N 1.520 121.872 120.400 -0.080 0.000 2.212 405 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 405 D C 1.428 177.757 176.300 0.047 0.000 1.004 405 D CA 1.985 55.978 54.000 -0.012 0.000 0.864 405 D CB 0.245 41.029 40.800 -0.026 0.000 1.027 405 D HN 0.180 nan 8.370 nan 0.000 0.455 406 K N 0.537 120.970 120.400 0.055 0.000 2.052 406 K HA -0.143 4.177 4.320 -0.000 0.000 0.215 406 K C 2.273 178.958 176.600 0.143 0.000 1.053 406 K CA 1.376 57.734 56.287 0.118 0.000 0.934 406 K CB -0.703 31.881 32.500 0.140 0.000 0.717 406 K HN 0.428 nan 8.250 nan 0.000 0.450 407 I N 0.070 120.707 120.570 0.111 0.000 2.142 407 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 407 I C 2.340 178.519 176.117 0.103 0.000 1.078 407 I CA 1.196 62.555 61.300 0.098 0.000 1.343 407 I CB -0.569 37.473 38.000 0.069 0.000 1.046 407 I HN 0.123 nan 8.210 nan 0.000 0.405 408 S N 0.554 116.320 115.700 0.110 0.000 2.381 408 S HA -0.258 4.212 4.470 -0.000 0.000 0.230 408 S C 1.904 176.616 174.600 0.187 0.000 1.052 408 S CA 1.959 60.247 58.200 0.147 0.000 1.068 408 S CB -0.394 62.895 63.200 0.148 0.000 0.918 408 S HN 0.419 nan 8.310 nan 0.000 0.448 409 F N 1.586 121.558 119.950 0.037 0.000 2.118 409 F HA 0.061 4.588 4.527 -0.000 0.000 0.293 409 F C 2.599 178.416 175.800 0.028 0.000 1.102 409 F CA 1.613 59.631 58.000 0.031 0.000 1.247 409 F CB -0.902 38.112 39.000 0.025 0.000 1.017 409 F HN 0.100 nan 8.300 nan 0.000 0.475 410 S N 0.654 116.359 115.700 0.009 0.000 2.423 410 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 410 S C 2.293 176.836 174.600 -0.094 0.000 1.014 410 S CA 0.710 58.847 58.200 -0.105 0.000 0.965 410 S CB -0.860 62.351 63.200 0.019 0.000 0.785 410 S HN 0.546 nan 8.310 nan 0.000 0.495 411 A N 1.867 124.669 122.820 -0.031 0.000 1.935 411 A HA -0.295 4.025 4.320 -0.000 0.000 0.224 411 A C 2.323 179.881 177.584 -0.043 0.000 1.324 411 A CA 2.502 54.529 52.037 -0.015 0.000 0.686 411 A CB -1.440 17.574 19.000 0.023 0.000 0.837 411 A HN 0.489 nan 8.150 nan 0.000 0.481 412 S N -0.265 115.389 115.700 -0.077 0.000 2.387 412 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 412 S C 1.342 175.898 174.600 -0.074 0.000 1.035 412 S CA 1.494 59.650 58.200 -0.074 0.000 1.014 412 S CB -0.478 62.661 63.200 -0.102 0.000 0.836 412 S HN 0.648 nan 8.310 nan 0.000 0.466 413 D N 0.579 120.922 120.400 -0.096 0.000 2.363 413 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 413 D C 0.822 177.092 176.300 -0.049 0.000 1.020 413 D CA 0.595 54.549 54.000 -0.077 0.000 0.892 413 D CB -0.082 40.662 40.800 -0.094 0.000 0.900 413 D HN 0.435 nan 8.370 nan 0.000 0.531 414 M N 0.049 119.625 119.600 -0.040 0.000 2.576 414 M HA 0.076 4.556 4.480 -0.000 0.000 0.322 414 M C 0.290 176.577 176.300 -0.021 0.000 1.184 414 M CA -0.475 54.809 55.300 -0.028 0.000 0.967 414 M CB 0.293 32.879 32.600 -0.022 0.000 1.372 414 M HN -0.257 nan 8.290 nan 0.000 0.509 415 N N 2.233 120.920 118.700 -0.022 0.000 2.276 415 N HA -0.077 4.663 4.740 -0.000 0.000 0.279 415 N C 0.940 176.442 175.510 -0.013 0.000 1.379 415 N CA 1.988 55.029 53.050 -0.015 0.000 0.886 415 N CB 0.275 38.752 38.487 -0.016 0.000 1.199 415 N HN 0.676 nan 8.380 nan 0.000 0.493 416 G N 2.783 111.576 108.800 -0.010 0.000 2.436 416 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.204 416 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.204 416 G C 0.293 175.186 174.900 -0.012 0.000 1.026 416 G CA 0.078 45.172 45.100 -0.010 0.000 0.658 416 G HN 0.604 nan 8.290 nan 0.000 0.499 417 Q N 0.402 120.193 119.800 -0.015 0.000 2.677 417 Q HA 0.521 4.861 4.340 -0.000 0.000 0.187 417 Q C 0.447 176.435 176.000 -0.019 0.000 1.146 417 Q CA 0.916 56.707 55.803 -0.019 0.000 1.224 417 Q CB 0.316 29.040 28.738 -0.023 0.000 1.268 417 Q HN 0.673 nan 8.270 nan 0.000 0.674 418 T N -2.714 111.825 114.554 -0.026 0.000 3.187 418 T HA 0.433 4.783 4.350 -0.000 0.000 0.328 418 T C -0.702 173.973 174.700 -0.042 0.000 0.951 418 T CA -0.782 61.301 62.100 -0.028 0.000 1.049 418 T CB 0.255 69.107 68.868 -0.026 0.000 1.015 418 T HN 0.225 nan 8.240 nan 0.000 0.461 419 V N 4.032 123.921 119.914 -0.043 0.000 2.637 419 V HA 0.379 4.499 4.120 -0.000 0.000 0.296 419 V C 0.602 176.650 176.094 -0.077 0.000 1.046 419 V CA -0.581 61.686 62.300 -0.055 0.000 1.066 419 V CB 1.033 32.841 31.823 -0.024 0.000 0.968 419 V HN 0.957 nan 8.190 nan 0.000 0.483 420 N N 4.370 123.020 118.700 -0.082 0.000 2.569 420 N HA 0.356 5.095 4.740 -0.000 0.000 0.254 420 N C -1.029 174.454 175.510 -0.046 0.000 1.004 420 N CA -0.480 52.519 53.050 -0.084 0.000 0.904 420 N CB 1.097 39.544 38.487 -0.067 0.000 1.165 420 N HN 0.500 nan 8.380 nan 0.000 0.513 421 I N 3.414 123.929 120.570 -0.093 0.000 2.416 421 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 421 I C 0.271 176.410 176.117 0.036 0.000 1.051 421 I CA -0.057 61.269 61.300 0.044 0.000 1.375 421 I CB 0.793 38.622 38.000 -0.285 0.000 1.407 421 I HN 0.459 nan 8.210 nan 0.000 0.516 422 D N 4.775 125.258 120.400 0.138 0.000 2.579 422 D HA 0.508 5.148 4.640 -0.000 0.000 0.257 422 D C 0.612 176.979 176.300 0.112 0.000 1.176 422 D CA -0.464 53.593 54.000 0.096 0.000 0.914 422 D CB 1.068 41.901 40.800 0.056 0.000 1.431 422 D HN 0.418 nan 8.370 nan 0.000 0.454 423 A N 1.174 124.041 122.820 0.079 0.000 1.900 423 A HA -0.216 4.104 4.320 -0.000 0.000 0.225 423 A C 2.222 179.853 177.584 0.078 0.000 1.414 423 A CA 4.192 56.269 52.037 0.067 0.000 0.702 423 A CB -1.644 17.384 19.000 0.048 0.000 0.845 423 A HN 1.108 nan 8.150 nan 0.000 0.478 424 A N -1.617 121.247 122.820 0.074 0.000 1.870 424 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 424 A C 2.095 179.762 177.584 0.139 0.000 1.224 424 A CA 2.328 54.411 52.037 0.077 0.000 0.650 424 A CB -1.253 17.775 19.000 0.047 0.000 0.836 424 A HN 0.882 nan 8.150 nan 0.000 0.454 425 Y N 0.679 120.972 120.300 -0.011 0.000 1.930 425 Y HA -0.299 4.251 4.550 -0.000 0.000 0.241 425 Y C 2.560 178.456 175.900 -0.007 0.000 1.104 425 Y CA 1.589 59.679 58.100 -0.016 0.000 1.060 425 Y CB -1.249 37.192 38.460 -0.032 0.000 0.932 425 Y HN 0.119 nan 8.280 nan 0.000 0.496 426 V N 0.683 120.630 119.914 0.056 0.000 2.285 426 V HA -0.492 3.628 4.120 -0.000 0.000 0.259 426 V C 2.676 178.760 176.094 -0.016 0.000 1.088 426 V CA 3.222 65.481 62.300 -0.069 0.000 1.098 426 V CB -1.967 29.851 31.823 -0.009 0.000 0.738 426 V HN 0.658 nan 8.190 nan 0.000 0.461 427 A N -0.725 122.116 122.820 0.035 0.000 2.032 427 A HA -0.329 3.991 4.320 -0.000 0.000 0.221 427 A C 2.148 179.755 177.584 0.038 0.000 1.165 427 A CA 2.231 54.289 52.037 0.034 0.000 0.645 427 A CB -0.599 18.427 19.000 0.042 0.000 0.807 427 A HN 0.806 nan 8.150 nan 0.000 0.453 428 D N -0.234 120.209 120.400 0.072 0.000 2.106 428 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 428 D C 2.179 178.508 176.300 0.048 0.000 0.977 428 D CA 1.341 55.389 54.000 0.081 0.000 0.844 428 D CB -0.292 40.598 40.800 0.151 0.000 1.002 428 D HN 0.275 nan 8.370 nan 0.000 0.461 429 A N 1.492 124.325 122.820 0.022 0.000 1.859 429 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 429 A C 2.679 180.237 177.584 -0.044 0.000 1.198 429 A CA 1.642 53.655 52.037 -0.040 0.000 0.629 429 A CB -1.095 17.797 19.000 -0.179 0.000 0.830 429 A HN 0.409 nan 8.150 nan 0.000 0.446 430 L N -0.758 120.432 121.223 -0.055 0.000 2.362 430 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 430 L C 2.351 179.211 176.870 -0.017 0.000 1.134 430 L CA 0.352 55.168 54.840 -0.040 0.000 0.807 430 L CB -1.484 40.551 42.059 -0.040 0.000 0.927 430 L HN 0.617 nan 8.230 nan 0.000 0.447 431 G N 2.202 110.999 108.800 -0.005 0.000 2.990 431 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.359 431 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.359 431 G C 0.436 175.339 174.900 0.005 0.000 0.951 431 G CA 1.028 46.133 45.100 0.007 0.000 0.794 431 G HN 0.717 nan 8.290 nan 0.000 0.982 432 E N 0.558 120.760 120.200 0.003 0.000 2.026 432 E HA 0.315 4.665 4.350 -0.000 0.000 0.249 432 E C -0.129 176.471 176.600 0.001 0.000 1.273 432 E CA -0.294 56.108 56.400 0.003 0.000 0.991 432 E CB 0.160 29.861 29.700 0.001 0.000 1.076 432 E HN 0.254 nan 8.360 nan 0.000 0.438 433 V N 5.132 125.049 119.914 0.005 0.000 2.302 433 V HA -0.042 4.078 4.120 -0.000 0.000 0.244 433 V C 0.533 176.631 176.094 0.007 0.000 1.160 433 V CA -0.435 61.869 62.300 0.006 0.000 1.127 433 V CB -0.315 31.516 31.823 0.013 0.000 1.253 433 V HN 0.657 nan 8.190 nan 0.000 0.496 434 V N 2.748 122.664 119.914 0.003 0.000 2.795 434 V HA -0.057 4.063 4.120 -0.000 0.000 0.298 434 V C 0.642 176.740 176.094 0.007 0.000 1.107 434 V CA 0.117 62.419 62.300 0.003 0.000 1.270 434 V CB -0.721 31.102 31.823 0.000 0.000 0.831 434 V HN 0.834 nan 8.190 nan 0.000 0.473 435 E N 3.686 123.891 120.200 0.008 0.000 2.620 435 E HA 0.227 4.577 4.350 -0.000 0.000 0.255 435 E C 0.359 176.965 176.600 0.010 0.000 1.346 435 E CA -0.730 55.676 56.400 0.011 0.000 1.013 435 E CB 0.223 29.930 29.700 0.010 0.000 1.131 435 E HN 0.851 nan 8.360 nan 0.000 0.608 436 N N 2.766 121.474 118.700 0.012 0.000 2.151 436 N HA -0.130 4.610 4.740 -0.000 0.000 0.265 436 N C -0.408 175.107 175.510 0.009 0.000 1.254 436 N CA 0.773 53.830 53.050 0.012 0.000 0.823 436 N CB 0.120 38.615 38.487 0.014 0.000 1.061 436 N HN 0.423 nan 8.380 nan 0.000 0.472 437 E N 0.384 120.591 120.200 0.012 0.000 2.257 437 E HA 0.034 4.384 4.350 -0.000 0.000 0.278 437 E C -0.485 176.121 176.600 0.010 0.000 1.049 437 E CA -0.607 55.800 56.400 0.013 0.000 0.876 437 E CB 0.663 30.377 29.700 0.022 0.000 1.035 437 E HN 0.324 nan 8.360 nan 0.000 0.419 438 D N 4.226 124.623 120.400 -0.006 0.000 2.434 438 D HA -0.025 4.615 4.640 -0.000 0.000 0.252 438 D C 0.042 176.318 176.300 -0.040 0.000 1.185 438 D CA 0.129 54.114 54.000 -0.026 0.000 0.886 438 D CB 0.739 41.512 40.800 -0.045 0.000 1.148 438 D HN 0.576 nan 8.370 nan 0.000 0.483 439 L N 2.669 123.875 121.223 -0.030 0.000 2.906 439 L HA 0.066 4.406 4.340 -0.000 0.000 0.255 439 L C 1.990 178.805 176.870 -0.091 0.000 1.166 439 L CA -0.182 54.649 54.840 -0.016 0.000 0.977 439 L CB 0.346 42.462 42.059 0.095 0.000 1.313 439 L HN 0.198 nan 8.230 nan 0.000 0.549 440 S N 0.106 115.744 115.700 -0.104 0.000 2.584 440 S HA -0.021 4.449 4.470 -0.000 0.000 0.240 440 S C 1.854 176.344 174.600 -0.184 0.000 0.975 440 S CA 0.655 58.795 58.200 -0.099 0.000 0.949 440 S CB -0.320 62.837 63.200 -0.072 0.000 0.761 440 S HN 0.329 nan 8.310 nan 0.000 0.536 441 R N -0.186 120.078 120.500 -0.392 0.000 2.297 441 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 441 R C -0.072 175.803 176.300 -0.708 0.000 0.943 441 R CA 0.560 56.288 56.100 -0.620 0.000 1.038 441 R CB 0.005 29.764 30.300 -0.902 0.000 0.957 441 R HN 0.450 nan 8.270 nan 0.000 0.484 442 F N -0.900 119.051 119.950 0.001 0.000 2.856 442 F HA 0.369 4.896 4.527 -0.000 0.000 0.338 442 F C 0.527 176.327 175.800 0.001 0.000 1.100 442 F CA -0.738 57.262 58.000 0.001 0.000 1.150 442 F CB 0.442 39.443 39.000 0.001 0.000 1.101 442 F HN -0.246 nan 8.300 nan 0.000 0.548 443 I N 1.307 121.937 120.570 0.101 0.000 2.428 443 I HA 0.222 4.392 4.170 -0.000 0.000 0.296 443 I C 0.049 176.190 176.117 0.041 0.000 0.985 443 I CA -1.040 60.301 61.300 0.068 0.000 1.260 443 I CB 1.579 39.603 38.000 0.040 0.000 1.389 443 I HN -0.117 nan 8.210 nan 0.000 0.484 444 L N 0.000 121.247 121.223 0.039 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.856 54.840 0.027 0.000 0.813 444 L CB 0.000 42.075 42.059 0.026 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502