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 2x2n_1_B DATA FIRST_RESID 30 DATA SEQUENCE TDPPVYPVTV PILGHIIQFG KSPLGFMQEC KRQLKSGIFT INIVGKRVTI DATA SEQUENCE VGDPHEHSRF FLPRNEVLSP REVYSFMVPV FGEGVAYAAP YPRMREQLNF DATA SEQUENCE LAEELTIAKF QNFVPAIQHE VRKFMAANWD KDEGEINLLE DCSTMIINTA DATA SEQUENCE CQCLFGEDLR KRLDARRFAQ LLAKMESSLI PAAVFLPILL KLPLPQSARC DATA SEQUENCE HEARTELQKI LSEIIIARKA AAVXXXXSTS DLLSGLLSAV YRDGTPMSLH DATA SEQUENCE EVCGMIVAAM FAGQHTSSIT TTWSMLHLMH PANVKHLEAL RKEIEEFPAQ DATA SEQUENCE LNYNNVMDEM PFAERCARES IRRDPPLLML MRKVMADVKV GSYVVPKGDI DATA SEQUENCE IACSPLLSHH DEEAFPEPRR WDPERDEKVE GAFIGFGAGV HKCIGQKFGL DATA SEQUENCE LQVKTILATA FRSYDFQLLR DEVPDPDYHT MVVGPTASQC RVKYIRRK 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.831 174.700 0.218 0.000 1.109 30 T CA 0.000 62.199 62.100 0.165 0.000 1.349 30 T CB 0.000 68.930 68.868 0.103 0.000 0.612 31 D N 3.275 123.764 120.400 0.148 0.000 2.255 31 D HA 0.412 5.049 4.640 -0.004 0.000 0.249 31 D C -2.461 173.778 176.300 -0.102 0.000 1.078 31 D CA -1.187 52.841 54.000 0.048 0.000 0.896 31 D CB 1.861 42.672 40.800 0.019 0.000 1.194 31 D HN 0.145 nan 8.370 nan 0.000 0.429 32 P HA 0.199 nan 4.420 nan 0.000 0.275 32 P C -2.487 174.630 177.300 -0.305 0.000 1.228 32 P CA -1.169 61.477 63.100 -0.757 0.000 0.786 32 P CB 0.013 31.372 31.700 -0.567 0.000 0.927 33 P HA 0.039 nan 4.420 nan 0.000 0.276 33 P C -0.736 176.586 177.300 0.036 0.000 1.243 33 P CA 0.132 63.209 63.100 -0.038 0.000 0.768 33 P CB 0.349 32.059 31.700 0.017 0.000 0.856 34 V N 5.050 124.998 119.914 0.056 0.000 2.498 34 V HA 0.078 4.196 4.120 -0.004 0.000 0.279 34 V C 0.468 176.660 176.094 0.164 0.000 1.048 34 V CA -0.718 61.658 62.300 0.127 0.000 0.967 34 V CB -0.084 31.801 31.823 0.103 0.000 0.988 34 V HN 0.435 nan 8.190 nan 0.000 0.473 35 Y N 7.180 127.541 120.300 0.103 0.000 2.632 35 Y HA 0.206 4.754 4.550 -0.004 0.000 0.329 35 Y C -1.875 174.130 175.900 0.176 0.000 1.174 35 Y CA -1.913 56.217 58.100 0.050 0.000 1.469 35 Y CB 0.509 38.899 38.460 -0.117 0.000 1.242 35 Y HN 0.532 nan 8.280 nan 0.000 0.540 36 P HA -0.106 nan 4.420 nan 0.000 0.257 36 P C -0.912 176.495 177.300 0.178 0.000 1.162 36 P CA 0.399 63.425 63.100 -0.123 0.000 0.762 36 P CB 0.146 31.670 31.700 -0.293 0.000 0.753 37 V N 4.150 124.161 119.914 0.162 0.000 2.530 37 V HA 0.172 4.289 4.120 -0.004 0.000 0.282 37 V C 1.321 177.448 176.094 0.055 0.000 1.048 37 V CA 0.738 63.092 62.300 0.091 0.000 0.997 37 V CB 0.869 32.641 31.823 -0.086 0.000 0.987 37 V HN 0.729 nan 8.190 nan 0.000 0.477 38 T N 0.468 115.066 114.554 0.072 0.000 3.144 38 T HA 0.273 4.620 4.350 -0.004 0.000 0.290 38 T C -0.229 174.482 174.700 0.019 0.000 0.966 38 T CA -0.135 61.991 62.100 0.044 0.000 0.907 38 T CB 0.262 69.169 68.868 0.065 0.000 1.152 38 T HN 0.257 nan 8.240 nan 0.000 0.532 39 V N 4.181 124.091 119.914 -0.007 0.000 2.357 39 V HA 0.447 4.564 4.120 -0.004 0.000 0.281 39 V C -2.517 173.546 176.094 -0.052 0.000 1.015 39 V CA -2.127 60.158 62.300 -0.024 0.000 0.827 39 V CB 1.662 33.471 31.823 -0.023 0.000 1.018 39 V HN 0.184 nan 8.190 nan 0.000 0.432 40 P HA 0.391 nan 4.420 nan 0.000 0.270 40 P C 1.146 178.416 177.300 -0.050 0.000 1.223 40 P CA 0.220 63.292 63.100 -0.046 0.000 0.785 40 P CB 1.374 33.055 31.700 -0.031 0.000 0.923 41 I N -1.762 118.777 120.570 -0.053 0.000 4.701 41 I HA -0.423 3.744 4.170 -0.004 0.000 0.046 41 I C 2.034 178.108 176.117 -0.072 0.000 0.626 41 I CA 1.525 62.794 61.300 -0.051 0.000 0.723 41 I CB -1.494 36.484 38.000 -0.036 0.000 0.675 41 I HN 0.285 nan 8.210 nan 0.000 0.157 42 L N 0.734 121.913 121.223 -0.073 0.000 2.141 42 L HA 0.011 4.349 4.340 -0.004 0.000 0.209 42 L C 1.747 178.532 176.870 -0.141 0.000 1.094 42 L CA 1.499 56.284 54.840 -0.091 0.000 0.763 42 L CB -0.961 41.057 42.059 -0.068 0.000 0.908 42 L HN 0.849 nan 8.230 nan 0.000 0.437 43 G N 0.171 108.869 108.800 -0.169 0.000 2.536 43 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.280 43 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.280 43 G C 0.332 175.066 174.900 -0.278 0.000 1.152 43 G CA 0.615 45.530 45.100 -0.308 0.000 0.970 43 G HN 0.516 nan 8.290 nan 0.000 0.549 44 H N 0.033 119.041 119.070 -0.103 0.000 2.586 44 H HA 0.464 5.017 4.556 -0.004 0.000 0.273 44 H C 2.297 177.463 175.328 -0.270 0.000 0.997 44 H CA 0.228 56.169 56.048 -0.177 0.000 1.177 44 H CB 0.471 30.178 29.762 -0.092 0.000 1.471 44 H HN 0.380 nan 8.280 nan 0.000 0.538 45 I N 0.511 121.003 120.570 -0.130 0.000 2.194 45 I HA -0.301 3.866 4.170 -0.004 0.000 0.246 45 I C 1.413 177.491 176.117 -0.065 0.000 1.093 45 I CA 1.198 62.422 61.300 -0.126 0.000 1.355 45 I CB 0.079 37.988 38.000 -0.152 0.000 1.046 45 I HN 0.159 nan 8.210 nan 0.000 0.413 46 I N 1.245 121.769 120.570 -0.078 0.000 2.076 46 I HA -0.359 3.809 4.170 -0.004 0.000 0.237 46 I C 2.611 178.661 176.117 -0.112 0.000 1.059 46 I CA 2.031 63.291 61.300 -0.066 0.000 1.317 46 I CB -1.383 36.585 38.000 -0.052 0.000 1.037 46 I HN 0.489 nan 8.210 nan 0.000 0.398 47 Q N -1.046 118.633 119.800 -0.202 0.000 2.488 47 Q HA -0.164 4.173 4.340 -0.004 0.000 0.211 47 Q C 2.062 177.739 176.000 -0.539 0.000 0.967 47 Q CA 1.147 56.756 55.803 -0.324 0.000 0.926 47 Q CB -0.620 27.925 28.738 -0.322 0.000 0.992 47 Q HN 0.500 nan 8.270 nan 0.000 0.506 48 F N 1.416 120.987 119.950 -0.631 0.000 2.274 48 F HA 0.301 4.826 4.527 -0.004 0.000 0.288 48 F C 2.138 177.829 175.800 -0.183 0.000 1.069 48 F CA 1.271 59.016 58.000 -0.426 0.000 1.343 48 F CB -0.232 38.583 39.000 -0.307 0.000 1.089 48 F HN 0.080 nan 8.300 nan 0.000 0.517 49 G N 0.065 108.844 108.800 -0.035 0.000 2.443 49 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.219 49 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.219 49 G C 1.705 176.557 174.900 -0.081 0.000 1.131 49 G CA 1.044 46.114 45.100 -0.049 0.000 0.775 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 K N -0.305 120.040 120.400 -0.093 0.000 2.103 50 K HA 0.278 4.596 4.320 -0.004 0.000 0.204 50 K C 1.324 177.878 176.600 -0.077 0.000 1.052 50 K CA 1.390 57.640 56.287 -0.062 0.000 0.945 50 K CB -0.140 32.328 32.500 -0.054 0.000 0.722 50 K HN 0.473 nan 8.250 nan 0.000 0.443 51 S N -0.455 115.153 115.700 -0.154 0.000 2.479 51 S HA 0.404 4.872 4.470 -0.004 0.000 0.169 51 S C -2.642 171.766 174.600 -0.320 0.000 1.181 51 S CA -0.774 57.320 58.200 -0.177 0.000 1.169 51 S CB 1.326 64.478 63.200 -0.079 0.000 1.384 51 S HN 0.056 nan 8.310 nan 0.000 0.412 52 P HA -0.129 nan 4.420 nan 0.000 0.216 52 P C 1.528 178.526 177.300 -0.504 0.000 1.157 52 P CA 0.674 63.239 63.100 -0.892 0.000 0.880 52 P CB 0.188 31.254 31.700 -1.056 0.000 0.791 53 L N -0.591 120.355 121.223 -0.462 0.000 2.023 53 L HA 0.072 4.410 4.340 -0.004 0.000 0.205 53 L C 2.323 179.078 176.870 -0.192 0.000 1.073 53 L CA 2.406 57.055 54.840 -0.319 0.000 0.745 53 L CB -1.668 40.172 42.059 -0.365 0.000 0.900 53 L HN -0.052 nan 8.230 nan 0.000 0.435 54 G N -1.272 107.438 108.800 -0.150 0.000 2.402 54 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.216 54 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.216 54 G C 1.572 176.430 174.900 -0.069 0.000 1.162 54 G CA 0.792 45.839 45.100 -0.088 0.000 0.777 54 G HN 0.445 nan 8.290 nan 0.000 0.539 55 F N 1.180 121.015 119.950 -0.192 0.000 2.126 55 F HA -0.011 4.513 4.527 -0.004 0.000 0.299 55 F C 2.666 178.329 175.800 -0.228 0.000 1.096 55 F CA 1.574 59.452 58.000 -0.204 0.000 1.255 55 F CB -0.183 38.719 39.000 -0.163 0.000 0.997 55 F HN 0.067 nan 8.300 nan 0.000 0.479 56 M N -0.285 119.141 119.600 -0.290 0.000 2.099 56 M HA -0.241 4.236 4.480 -0.004 0.000 0.262 56 M C 2.311 178.397 176.300 -0.356 0.000 1.067 56 M CA 1.815 56.938 55.300 -0.295 0.000 1.124 56 M CB -0.638 31.980 32.600 0.030 0.000 1.353 56 M HN 0.213 nan 8.290 nan 0.000 0.410 57 Q N -0.234 119.431 119.800 -0.225 0.000 2.135 57 Q HA -0.249 4.088 4.340 -0.004 0.000 0.204 57 Q C 1.863 177.709 176.000 -0.257 0.000 0.981 57 Q CA 1.520 57.214 55.803 -0.181 0.000 0.856 57 Q CB -0.119 28.560 28.738 -0.098 0.000 0.902 57 Q HN 0.337 nan 8.270 nan 0.000 0.425 58 E N 0.047 120.060 120.200 -0.311 0.000 2.110 58 E HA -0.162 4.185 4.350 -0.004 0.000 0.193 58 E C 1.781 178.126 176.600 -0.425 0.000 0.988 58 E CA 1.353 57.577 56.400 -0.294 0.000 0.804 58 E CB -0.230 29.331 29.700 -0.232 0.000 0.745 58 E HN 0.361 nan 8.360 nan 0.000 0.458 59 C N 0.379 119.196 119.300 -0.805 0.000 2.462 59 C HA -0.020 4.437 4.460 -0.004 0.000 0.278 59 C C 2.554 177.057 174.990 -0.811 0.000 1.253 59 C CA 0.945 59.371 59.018 -0.986 0.000 1.713 59 C CB -0.833 25.905 27.740 -1.670 0.000 2.049 59 C HN 0.483 nan 8.230 nan 0.000 0.477 60 K N 0.462 120.364 120.400 -0.829 0.000 2.113 60 K HA -0.186 4.131 4.320 -0.004 0.000 0.208 60 K C 2.411 178.889 176.600 -0.203 0.000 1.047 60 K CA 1.398 57.439 56.287 -0.411 0.000 0.928 60 K CB -0.121 32.280 32.500 -0.165 0.000 0.716 60 K HN 0.436 nan 8.250 nan 0.000 0.446 61 R N 0.246 120.632 120.500 -0.191 0.000 2.060 61 R HA -0.065 4.273 4.340 -0.004 0.000 0.225 61 R C 2.317 178.573 176.300 -0.074 0.000 1.155 61 R CA 1.592 57.633 56.100 -0.098 0.000 0.930 61 R CB -0.445 29.809 30.300 -0.077 0.000 0.829 61 R HN 0.341 nan 8.270 nan 0.000 0.433 62 Q N 0.462 120.222 119.800 -0.066 0.000 2.368 62 Q HA -0.102 4.236 4.340 -0.004 0.000 0.210 62 Q C 1.693 177.685 176.000 -0.014 0.000 0.982 62 Q CA 0.915 56.710 55.803 -0.012 0.000 0.884 62 Q CB 0.067 28.835 28.738 0.052 0.000 0.933 62 Q HN 0.361 nan 8.270 nan 0.000 0.460 63 L N 0.532 121.733 121.223 -0.035 0.000 2.640 63 L HA 0.121 4.458 4.340 -0.004 0.000 0.230 63 L C -0.035 176.848 176.870 0.023 0.000 1.123 63 L CA -0.221 54.617 54.840 -0.003 0.000 0.900 63 L CB -0.018 42.040 42.059 -0.002 0.000 1.146 63 L HN 0.127 nan 8.230 nan 0.000 0.484 64 K N 0.836 121.238 120.400 0.002 0.000 3.730 64 K HA -0.216 4.102 4.320 -0.004 0.000 0.276 64 K C -0.210 176.430 176.600 0.067 0.000 0.904 64 K CA 0.608 56.910 56.287 0.024 0.000 0.741 64 K CB -1.993 30.522 32.500 0.024 0.000 1.542 64 K HN 0.246 nan 8.250 nan 0.000 0.446 65 S N -1.010 114.739 115.700 0.082 0.000 2.548 65 S HA 0.534 5.001 4.470 -0.004 0.000 0.278 65 S C 0.993 175.714 174.600 0.201 0.000 1.150 65 S CA -0.134 58.167 58.200 0.169 0.000 0.907 65 S CB 1.713 65.059 63.200 0.245 0.000 1.108 65 S HN 0.482 nan 8.310 nan 0.000 0.459 66 G N 2.770 111.702 108.800 0.219 0.000 2.484 66 G HA2 0.168 4.125 3.960 -0.004 0.000 0.218 66 G HA3 0.168 4.125 3.960 -0.004 0.000 0.218 66 G C 0.262 175.341 174.900 0.299 0.000 1.130 66 G CA 0.508 45.756 45.100 0.248 0.000 0.784 66 G HN 0.631 nan 8.290 nan 0.000 0.543 67 I N 0.974 121.716 120.570 0.286 0.000 2.354 67 I HA 0.545 4.712 4.170 -0.004 0.000 0.292 67 I C -0.680 175.519 176.117 0.137 0.000 0.989 67 I CA -0.984 60.402 61.300 0.143 0.000 1.188 67 I CB 1.403 39.510 38.000 0.178 0.000 1.342 67 I HN 0.170 nan 8.210 nan 0.000 0.457 68 F N 2.071 121.972 119.950 -0.083 0.000 2.713 68 F HA 0.721 5.246 4.527 -0.004 0.000 0.311 68 F C -1.130 174.620 175.800 -0.082 0.000 1.141 68 F CA -0.819 57.115 58.000 -0.109 0.000 0.939 68 F CB 1.385 40.339 39.000 -0.077 0.000 1.325 68 F HN 0.112 nan 8.300 nan 0.000 0.453 69 T N 3.552 118.181 114.554 0.125 0.000 2.809 69 T HA 0.655 5.003 4.350 -0.004 0.000 0.284 69 T C -0.135 174.688 174.700 0.206 0.000 0.992 69 T CA -0.528 61.604 62.100 0.054 0.000 0.957 69 T CB 1.164 70.049 68.868 0.028 0.000 0.942 69 T HN 0.816 nan 8.240 nan 0.000 0.439 70 I N 0.798 121.474 120.570 0.177 0.000 3.205 70 I HA 0.737 4.904 4.170 -0.004 0.000 0.310 70 I C -0.443 175.809 176.117 0.224 0.000 1.089 70 I CA -1.188 60.315 61.300 0.339 0.000 1.023 70 I CB 1.886 40.090 38.000 0.341 0.000 1.269 70 I HN 0.547 nan 8.210 nan 0.000 0.512 71 N N 1.687 120.545 118.700 0.265 0.000 2.461 71 N HA 0.531 5.268 4.740 -0.004 0.000 0.284 71 N C -1.618 173.776 175.510 -0.193 0.000 1.049 71 N CA -0.611 52.402 53.050 -0.062 0.000 0.889 71 N CB 1.498 39.861 38.487 -0.206 0.000 1.365 71 N HN 0.608 nan 8.380 nan 0.000 0.499 72 I N 4.687 125.090 120.570 -0.279 0.000 2.420 72 I HA 0.217 4.384 4.170 -0.004 0.000 0.282 72 I C 0.338 176.246 176.117 -0.348 0.000 1.019 72 I CA -0.978 60.038 61.300 -0.474 0.000 1.130 72 I CB 1.643 39.035 38.000 -1.014 0.000 1.262 72 I HN 0.442 nan 8.210 nan 0.000 0.454 73 V N 5.468 125.241 119.914 -0.235 0.000 4.766 73 V HA -0.316 3.802 4.120 -0.004 0.000 0.260 73 V C 1.422 177.468 176.094 -0.080 0.000 0.542 73 V CA 1.349 63.574 62.300 -0.125 0.000 0.766 73 V CB -2.114 29.666 31.823 -0.071 0.000 0.697 73 V HN 1.279 nan 8.190 nan 0.000 1.171 74 G N -1.158 107.581 108.800 -0.101 0.000 2.175 74 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.244 74 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.244 74 G C -0.048 174.831 174.900 -0.035 0.000 0.982 74 G CA 0.383 45.445 45.100 -0.063 0.000 0.641 74 G HN 0.739 nan 8.290 nan 0.000 0.527 75 K N 0.762 121.143 120.400 -0.030 0.000 2.213 75 K HA 0.544 4.862 4.320 -0.004 0.000 0.270 75 K C 0.692 177.295 176.600 0.005 0.000 1.002 75 K CA -0.686 55.615 56.287 0.024 0.000 0.868 75 K CB 0.840 33.415 32.500 0.125 0.000 1.093 75 K HN 0.224 nan 8.250 nan 0.000 0.454 76 R N 1.616 122.125 120.500 0.015 0.000 2.489 76 R HA 0.165 4.502 4.340 -0.004 0.000 0.287 76 R C -0.709 175.602 176.300 0.018 0.000 1.053 76 R CA -0.102 56.004 56.100 0.010 0.000 1.036 76 R CB 0.587 30.892 30.300 0.009 0.000 0.966 76 R HN 0.228 nan 8.270 nan 0.000 0.432 77 V N 3.297 123.210 119.914 -0.002 0.000 2.409 77 V HA 0.155 4.273 4.120 -0.004 0.000 0.290 77 V C -0.306 175.743 176.094 -0.075 0.000 1.017 77 V CA -0.619 61.669 62.300 -0.019 0.000 0.841 77 V CB 2.028 33.826 31.823 -0.041 0.000 1.003 77 V HN 0.766 nan 8.190 nan 0.000 0.426 78 T N 6.735 121.235 114.554 -0.090 0.000 2.738 78 T HA 0.531 4.878 4.350 -0.004 0.000 0.298 78 T C 0.113 174.671 174.700 -0.237 0.000 0.962 78 T CA -0.028 61.973 62.100 -0.165 0.000 0.972 78 T CB 0.237 69.040 68.868 -0.109 0.000 0.928 78 T HN 0.373 nan 8.240 nan 0.000 0.474 79 I N 3.391 123.686 120.570 -0.459 0.000 2.416 79 I HA 0.170 4.337 4.170 -0.004 0.000 0.288 79 I C 0.311 176.167 176.117 -0.435 0.000 1.051 79 I CA -0.670 60.323 61.300 -0.512 0.000 1.375 79 I CB 1.156 38.708 38.000 -0.748 0.000 1.407 79 I HN 0.266 nan 8.210 nan 0.000 0.516 80 V N 6.680 126.442 119.914 -0.255 0.000 2.223 80 V HA 0.132 4.249 4.120 -0.004 0.000 0.249 80 V C 1.262 177.327 176.094 -0.048 0.000 1.233 80 V CA -0.005 62.228 62.300 -0.112 0.000 1.131 80 V CB 0.292 32.081 31.823 -0.055 0.000 1.298 80 V HN 1.021 nan 8.190 nan 0.000 0.498 81 G N 2.224 111.013 108.800 -0.018 0.000 3.448 81 G HA2 0.083 4.041 3.960 -0.004 0.000 0.261 81 G HA3 0.083 4.041 3.960 -0.004 0.000 0.261 81 G C 0.085 175.076 174.900 0.152 0.000 1.173 81 G CA -0.118 45.039 45.100 0.096 0.000 0.835 81 G HN 0.592 nan 8.290 nan 0.000 0.534 82 D N 0.069 120.551 120.400 0.137 0.000 2.440 82 D HA 0.357 4.995 4.640 -0.004 0.000 0.239 82 D C -1.521 174.777 176.300 -0.004 0.000 1.084 82 D CA -2.387 51.680 54.000 0.112 0.000 0.843 82 D CB 2.426 43.317 40.800 0.151 0.000 1.097 82 D HN -0.092 nan 8.370 nan 0.000 0.531 83 P HA -0.159 nan 4.420 nan 0.000 0.219 83 P C 1.145 178.102 177.300 -0.572 0.000 1.146 83 P CA 0.977 63.632 63.100 -0.741 0.000 0.808 83 P CB 0.117 31.515 31.700 -0.504 0.000 0.779 84 H N -0.096 118.875 119.070 -0.165 0.000 2.426 84 H HA -0.085 4.469 4.556 -0.004 0.000 0.298 84 H C 1.195 176.520 175.328 -0.006 0.000 1.107 84 H CA 1.189 57.197 56.048 -0.066 0.000 1.298 84 H CB -0.172 29.574 29.762 -0.026 0.000 1.377 84 H HN 0.242 nan 8.280 nan 0.000 0.519 85 E N -0.283 119.991 120.200 0.125 0.000 2.476 85 E HA 0.012 4.360 4.350 -0.004 0.000 0.196 85 E C 1.515 178.261 176.600 0.245 0.000 1.029 85 E CA -0.104 56.395 56.400 0.166 0.000 0.896 85 E CB -0.131 29.661 29.700 0.154 0.000 1.012 85 E HN 0.665 nan 8.360 nan 0.000 0.475 86 H N 0.916 120.097 119.070 0.186 0.000 2.325 86 H HA -0.168 4.385 4.556 -0.004 0.000 0.293 86 H C 2.160 177.699 175.328 0.352 0.000 1.106 86 H CA 1.756 57.971 56.048 0.278 0.000 1.247 86 H CB 0.251 30.253 29.762 0.400 0.000 1.359 86 H HN 0.161 nan 8.280 nan 0.000 0.488 87 S N 0.849 116.813 115.700 0.440 0.000 2.465 87 S HA -0.104 4.364 4.470 -0.004 0.000 0.241 87 S C 1.774 176.518 174.600 0.240 0.000 1.000 87 S CA 0.726 59.134 58.200 0.347 0.000 0.964 87 S CB -0.037 63.306 63.200 0.238 0.000 0.763 87 S HN 0.322 nan 8.310 nan 0.000 0.512 88 R N 0.082 120.705 120.500 0.204 0.000 2.307 88 R HA 0.271 4.608 4.340 -0.004 0.000 0.199 88 R C 1.416 177.789 176.300 0.123 0.000 1.000 88 R CA 0.375 56.558 56.100 0.138 0.000 1.023 88 R CB -1.021 29.353 30.300 0.123 0.000 0.908 88 R HN 0.652 nan 8.270 nan 0.000 0.473 89 F N -0.747 119.164 119.950 -0.065 0.000 2.453 89 F HA 0.125 4.649 4.527 -0.004 0.000 0.284 89 F C 1.392 177.046 175.800 -0.243 0.000 1.065 89 F CA 0.442 58.295 58.000 -0.245 0.000 1.411 89 F CB 0.061 38.767 39.000 -0.489 0.000 1.131 89 F HN -0.227 nan 8.300 nan 0.000 0.582 90 F N 0.638 120.715 119.950 0.212 0.000 2.234 90 F HA 0.036 4.560 4.527 -0.004 0.000 0.296 90 F C 1.984 177.788 175.800 0.007 0.000 1.089 90 F CA 1.119 59.188 58.000 0.115 0.000 1.343 90 F CB -0.765 38.367 39.000 0.221 0.000 1.040 90 F HN -0.084 nan 8.300 nan 0.000 0.498 91 L N -0.897 120.439 121.223 0.189 0.000 2.131 91 L HA 0.041 4.378 4.340 -0.004 0.000 0.206 91 L C -1.416 175.459 176.870 0.009 0.000 1.087 91 L CA -0.026 54.872 54.840 0.096 0.000 0.767 91 L CB -1.547 40.573 42.059 0.102 0.000 0.917 91 L HN -0.042 nan 8.230 nan 0.000 0.441 92 P HA 0.021 nan 4.420 nan 0.000 0.269 92 P C -0.543 176.705 177.300 -0.088 0.000 1.215 92 P CA -0.029 63.036 63.100 -0.057 0.000 0.780 92 P CB 0.380 32.036 31.700 -0.073 0.000 0.898 93 R N 2.077 122.520 120.500 -0.096 0.000 2.583 93 R HA 0.254 4.592 4.340 -0.004 0.000 0.268 93 R C 0.667 176.881 176.300 -0.144 0.000 1.101 93 R CA -0.518 55.507 56.100 -0.125 0.000 1.180 93 R CB -0.035 30.188 30.300 -0.127 0.000 1.128 93 R HN 0.277 nan 8.270 nan 0.000 0.568 94 N N 1.185 119.789 118.700 -0.161 0.000 2.091 94 N HA -0.207 4.530 4.740 -0.004 0.000 0.193 94 N C 1.180 176.479 175.510 -0.352 0.000 1.021 94 N CA 1.768 54.709 53.050 -0.182 0.000 0.862 94 N CB -0.259 38.088 38.487 -0.233 0.000 1.018 94 N HN 0.585 nan 8.380 nan 0.000 0.429 95 E N -0.180 119.742 120.200 -0.464 0.000 2.333 95 E HA -0.031 4.316 4.350 -0.004 0.000 0.198 95 E C 1.754 178.244 176.600 -0.183 0.000 1.007 95 E CA 0.266 56.415 56.400 -0.418 0.000 0.845 95 E CB 0.167 29.668 29.700 -0.332 0.000 0.766 95 E HN 0.191 nan 8.360 nan 0.000 0.507 96 V N -0.693 119.135 119.914 -0.145 0.000 2.627 96 V HA 0.084 4.201 4.120 -0.004 0.000 0.239 96 V C 0.134 176.177 176.094 -0.085 0.000 1.077 96 V CA 0.299 62.545 62.300 -0.090 0.000 1.103 96 V CB 0.229 32.005 31.823 -0.079 0.000 0.802 96 V HN 0.072 nan 8.190 nan 0.000 0.482 97 L N 1.094 122.249 121.223 -0.113 0.000 2.318 97 L HA 0.537 4.875 4.340 -0.004 0.000 0.277 97 L C -0.148 176.650 176.870 -0.120 0.000 1.008 97 L CA 0.238 54.995 54.840 -0.137 0.000 0.846 97 L CB 0.943 42.867 42.059 -0.227 0.000 1.220 97 L HN 0.124 nan 8.230 nan 0.000 0.423 98 S N 5.173 120.825 115.700 -0.080 0.000 2.462 98 S HA 0.641 5.109 4.470 -0.004 0.000 0.294 98 S C -1.740 172.782 174.600 -0.130 0.000 1.144 98 S CA -1.208 56.987 58.200 -0.009 0.000 1.088 98 S CB 1.297 64.572 63.200 0.126 0.000 1.009 98 S HN 0.457 nan 8.310 nan 0.000 0.484 99 P HA 0.164 nan 4.420 nan 0.000 0.252 99 P C 0.946 178.016 177.300 -0.384 0.000 1.218 99 P CA 0.085 62.886 63.100 -0.498 0.000 0.807 99 P CB 0.261 31.571 31.700 -0.651 0.000 1.072 100 R N 0.955 121.405 120.500 -0.083 0.000 2.097 100 R HA -0.178 4.159 4.340 -0.004 0.000 0.236 100 R C 2.235 178.508 176.300 -0.046 0.000 1.135 100 R CA 1.956 58.049 56.100 -0.013 0.000 0.934 100 R CB -0.806 29.492 30.300 -0.003 0.000 0.846 100 R HN 0.160 nan 8.270 nan 0.000 0.431 101 E N -0.227 119.939 120.200 -0.055 0.000 2.153 101 E HA -0.157 4.190 4.350 -0.004 0.000 0.194 101 E C 1.947 178.529 176.600 -0.030 0.000 0.988 101 E CA 1.546 57.925 56.400 -0.035 0.000 0.811 101 E CB -0.035 29.646 29.700 -0.032 0.000 0.746 101 E HN 0.383 nan 8.360 nan 0.000 0.466 102 V N -2.098 117.759 119.914 -0.094 0.000 2.649 102 V HA -0.071 4.046 4.120 -0.004 0.000 0.248 102 V C 1.167 177.403 176.094 0.238 0.000 1.054 102 V CA 1.003 63.277 62.300 -0.044 0.000 1.073 102 V CB -0.489 31.227 31.823 -0.177 0.000 0.699 102 V HN 0.144 nan 8.190 nan 0.000 0.463 103 Y N 1.254 121.498 120.300 -0.092 0.000 2.532 103 Y HA 0.461 5.009 4.550 -0.004 0.000 0.283 103 Y C 2.472 178.292 175.900 -0.135 0.000 1.181 103 Y CA -0.625 57.374 58.100 -0.169 0.000 1.256 103 Y CB -0.797 37.284 38.460 -0.631 0.000 1.112 103 Y HN 0.233 nan 8.280 nan 0.000 0.521 104 S N 0.778 116.560 115.700 0.135 0.000 2.374 104 S HA -0.257 4.211 4.470 -0.004 0.000 0.227 104 S C 1.854 176.501 174.600 0.079 0.000 1.037 104 S CA 1.835 60.097 58.200 0.104 0.000 1.024 104 S CB -0.862 62.395 63.200 0.096 0.000 0.861 104 S HN 0.704 nan 8.310 nan 0.000 0.456 105 F N 1.058 121.035 119.950 0.044 0.000 2.411 105 F HA -0.026 4.498 4.527 -0.004 0.000 0.299 105 F C 1.678 177.486 175.800 0.013 0.000 1.077 105 F CA 0.661 58.668 58.000 0.011 0.000 1.439 105 F CB -0.722 38.258 39.000 -0.033 0.000 1.085 105 F HN 0.069 nan 8.300 nan 0.000 0.564 106 M N 0.841 120.015 119.600 -0.710 0.000 2.686 106 M HA -0.049 4.428 4.480 -0.004 0.000 0.246 106 M C 2.058 178.309 176.300 -0.082 0.000 1.096 106 M CA 0.402 55.421 55.300 -0.468 0.000 1.076 106 M CB -1.164 31.352 32.600 -0.140 0.000 1.504 106 M HN 0.244 nan 8.290 nan 0.000 0.524 107 V N 1.140 121.071 119.914 0.028 0.000 2.313 107 V HA -0.243 3.874 4.120 -0.004 0.000 0.253 107 V C -0.380 175.715 176.094 0.002 0.000 1.070 107 V CA 2.021 64.374 62.300 0.088 0.000 1.057 107 V CB -2.515 29.361 31.823 0.088 0.000 0.653 107 V HN 0.278 nan 8.190 nan 0.000 0.450 108 P HA -0.106 nan 4.420 nan 0.000 0.217 108 P C 1.886 179.058 177.300 -0.214 0.000 1.148 108 P CA 1.217 64.216 63.100 -0.168 0.000 0.828 108 P CB -0.039 31.559 31.700 -0.169 0.000 0.783 109 V N -1.750 117.974 119.914 -0.317 0.000 2.273 109 V HA -0.163 3.954 4.120 -0.004 0.000 0.242 109 V C 2.107 178.005 176.094 -0.326 0.000 1.035 109 V CA 1.670 63.706 62.300 -0.439 0.000 1.013 109 V CB -1.137 30.196 31.823 -0.817 0.000 0.652 109 V HN -0.062 nan 8.190 nan 0.000 0.452 110 F N 0.644 120.517 119.950 -0.129 0.000 2.206 110 F HA 0.383 4.908 4.527 -0.004 0.000 0.298 110 F C 1.443 177.173 175.800 -0.117 0.000 1.090 110 F CA 1.122 59.062 58.000 -0.099 0.000 1.323 110 F CB -0.695 38.259 39.000 -0.077 0.000 1.028 110 F HN 0.338 nan 8.300 nan 0.000 0.492 111 G N 0.212 109.098 108.800 0.145 0.000 2.619 111 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.686 111 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.686 111 G C -0.700 174.354 174.900 0.258 0.000 1.256 111 G CA -0.918 44.280 45.100 0.164 0.000 0.826 111 G HN 0.110 nan 8.290 nan 0.000 0.619 112 E N 0.474 120.905 120.200 0.385 0.000 2.351 112 E HA 0.410 4.757 4.350 -0.004 0.000 0.266 112 E C 1.392 178.145 176.600 0.256 0.000 1.031 112 E CA 1.213 57.762 56.400 0.249 0.000 0.911 112 E CB 0.016 29.802 29.700 0.144 0.000 0.986 112 E HN 2.291 nan 8.360 nan 0.000 0.446 113 G N 2.820 111.694 108.800 0.124 0.000 2.136 113 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.242 113 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.242 113 G C -0.016 174.903 174.900 0.031 0.000 0.989 113 G CA 0.200 45.337 45.100 0.061 0.000 0.682 113 G HN 0.446 nan 8.290 nan 0.000 0.522 114 V N -0.448 119.471 119.914 0.008 0.000 2.881 114 V HA 0.868 4.986 4.120 -0.004 0.000 0.316 114 V C 1.535 177.434 176.094 -0.325 0.000 1.070 114 V CA 0.339 62.592 62.300 -0.077 0.000 0.976 114 V CB 1.073 32.882 31.823 -0.024 0.000 1.038 114 V HN 2.128 nan 8.190 nan 0.000 0.446 115 A N 2.700 125.257 122.820 -0.438 0.000 5.251 115 A HA -0.332 3.985 4.320 -0.004 0.000 0.334 115 A C 1.110 178.296 177.584 -0.663 0.000 1.764 115 A CA 2.340 53.877 52.037 -0.834 0.000 0.708 115 A CB -1.977 15.821 19.000 -2.004 0.000 1.420 115 A HN 1.032 nan 8.150 nan 0.000 0.394 116 Y N 0.065 120.021 120.300 -0.575 0.000 2.497 116 Y HA 0.200 4.747 4.550 -0.004 0.000 0.292 116 Y C 2.782 178.575 175.900 -0.178 0.000 1.137 116 Y CA 1.471 59.416 58.100 -0.259 0.000 1.285 116 Y CB -0.581 37.792 38.460 -0.146 0.000 0.991 116 Y HN 0.714 nan 8.280 nan 0.000 0.556 117 A N -0.304 122.464 122.820 -0.088 0.000 2.132 117 A HA 0.446 4.763 4.320 -0.004 0.000 0.213 117 A C 1.539 179.078 177.584 -0.076 0.000 1.154 117 A CA 0.453 52.462 52.037 -0.047 0.000 0.753 117 A CB -0.618 18.378 19.000 -0.007 0.000 0.826 117 A HN 0.202 nan 8.150 nan 0.000 0.469 118 A N 0.597 123.353 122.820 -0.107 0.000 2.287 118 A HA 0.600 4.917 4.320 -0.004 0.000 0.273 118 A C -2.480 175.023 177.584 -0.135 0.000 1.091 118 A CA -1.557 50.419 52.037 -0.102 0.000 0.817 118 A CB -0.309 18.636 19.000 -0.093 0.000 1.069 118 A HN 0.186 nan 8.150 nan 0.000 0.492 119 P HA 0.043 nan 4.420 nan 0.000 0.267 119 P C -0.017 177.226 177.300 -0.094 0.000 1.200 119 P CA 0.217 63.207 63.100 -0.182 0.000 0.772 119 P CB 0.059 31.688 31.700 -0.119 0.000 0.855 120 Y N 3.127 123.416 120.300 -0.019 0.000 2.030 120 Y HA -0.247 4.300 4.550 -0.004 0.000 0.272 120 Y C -0.336 175.554 175.900 -0.017 0.000 1.185 120 Y CA 2.513 60.608 58.100 -0.007 0.000 1.120 120 Y CB -3.027 35.432 38.460 -0.001 0.000 0.955 120 Y HN 0.490 nan 8.280 nan 0.000 0.495 121 P HA -0.170 nan 4.420 nan 0.000 0.215 121 P C 1.619 178.936 177.300 0.028 0.000 1.157 121 P CA 1.959 65.099 63.100 0.066 0.000 0.868 121 P CB 0.020 31.743 31.700 0.038 0.000 0.788 122 R N -0.163 120.329 120.500 -0.014 0.000 2.092 122 R HA -0.053 4.284 4.340 -0.004 0.000 0.231 122 R C 2.256 178.560 176.300 0.006 0.000 1.119 122 R CA 1.570 57.634 56.100 -0.060 0.000 0.970 122 R CB -1.677 28.532 30.300 -0.151 0.000 0.864 122 R HN 0.153 nan 8.270 nan 0.000 0.440 123 M N -0.285 119.308 119.600 -0.011 0.000 2.065 123 M HA -0.220 4.257 4.480 -0.004 0.000 0.259 123 M C 2.110 178.409 176.300 -0.003 0.000 1.071 123 M CA 2.139 57.416 55.300 -0.039 0.000 1.109 123 M CB -0.266 32.306 32.600 -0.047 0.000 1.313 123 M HN 0.059 nan 8.290 nan 0.000 0.408 124 R N 0.721 121.241 120.500 0.034 0.000 2.113 124 R HA -0.184 4.154 4.340 -0.004 0.000 0.244 124 R C 1.849 178.138 176.300 -0.018 0.000 1.142 124 R CA 2.531 58.644 56.100 0.023 0.000 0.953 124 R CB -0.652 29.663 30.300 0.025 0.000 0.860 124 R HN 0.605 nan 8.270 nan 0.000 0.438 125 E N -0.317 119.884 120.200 0.003 0.000 2.051 125 E HA -0.240 4.108 4.350 -0.004 0.000 0.192 125 E C 2.183 178.764 176.600 -0.032 0.000 0.991 125 E CA 1.485 57.856 56.400 -0.050 0.000 0.799 125 E CB -0.106 29.694 29.700 0.166 0.000 0.748 125 E HN 0.508 nan 8.360 nan 0.000 0.449 126 Q N 0.584 120.513 119.800 0.216 0.000 2.030 126 Q HA -0.158 4.179 4.340 -0.004 0.000 0.204 126 Q C 2.392 178.494 176.000 0.169 0.000 0.986 126 Q CA 1.265 57.258 55.803 0.316 0.000 0.843 126 Q CB -0.172 28.693 28.738 0.212 0.000 0.904 126 Q HN 0.246 nan 8.270 nan 0.000 0.420 127 L N 0.872 122.128 121.223 0.054 0.000 2.127 127 L HA -0.226 4.111 4.340 -0.004 0.000 0.211 127 L C 1.801 178.686 176.870 0.026 0.000 1.089 127 L CA 0.660 55.528 54.840 0.047 0.000 0.757 127 L CB -0.434 41.643 42.059 0.031 0.000 0.899 127 L HN 0.265 nan 8.230 nan 0.000 0.434 128 N N -0.600 118.056 118.700 -0.073 0.000 2.331 128 N HA -0.112 4.626 4.740 -0.004 0.000 0.180 128 N C 1.644 177.066 175.510 -0.148 0.000 1.019 128 N CA 1.088 54.046 53.050 -0.155 0.000 0.881 128 N CB -0.182 38.136 38.487 -0.280 0.000 0.972 128 N HN 0.202 nan 8.380 nan 0.000 0.435 129 F N 0.543 120.502 119.950 0.016 0.000 2.206 129 F HA 0.017 4.541 4.527 -0.004 0.000 0.298 129 F C 2.051 177.854 175.800 0.005 0.000 1.090 129 F CA 0.224 58.219 58.000 -0.008 0.000 1.323 129 F CB -0.662 38.315 39.000 -0.040 0.000 1.028 129 F HN -0.007 nan 8.300 nan 0.000 0.492 130 L N 0.387 121.737 121.223 0.210 0.000 2.027 130 L HA -0.032 4.306 4.340 -0.004 0.000 0.206 130 L C 2.452 179.386 176.870 0.106 0.000 1.074 130 L CA 1.881 56.806 54.840 0.142 0.000 0.745 130 L CB -1.313 40.830 42.059 0.139 0.000 0.898 130 L HN 0.048 nan 8.230 nan 0.000 0.433 131 A N -0.614 122.258 122.820 0.087 0.000 1.884 131 A HA -0.323 3.994 4.320 -0.004 0.000 0.219 131 A C 2.225 179.838 177.584 0.047 0.000 1.197 131 A CA 2.254 54.329 52.037 0.063 0.000 0.637 131 A CB -0.885 18.136 19.000 0.035 0.000 0.827 131 A HN 0.601 nan 8.150 nan 0.000 0.450 132 E N -1.084 119.145 120.200 0.047 0.000 2.265 132 E HA -0.169 4.178 4.350 -0.004 0.000 0.196 132 E C 1.740 178.365 176.600 0.042 0.000 0.996 132 E CA 1.073 57.495 56.400 0.037 0.000 0.832 132 E CB -0.031 29.702 29.700 0.055 0.000 0.756 132 E HN 0.599 nan 8.360 nan 0.000 0.491 133 E N -0.390 119.851 120.200 0.068 0.000 2.481 133 E HA 0.025 4.372 4.350 -0.004 0.000 0.195 133 E C 0.584 177.231 176.600 0.078 0.000 1.047 133 E CA 0.413 56.852 56.400 0.064 0.000 0.867 133 E CB 0.381 30.119 29.700 0.064 0.000 0.858 133 E HN 0.184 nan 8.360 nan 0.000 0.513 134 L N 0.173 121.446 121.223 0.084 0.000 3.168 134 L HA 0.231 4.569 4.340 -0.004 0.000 0.277 134 L C 0.439 177.367 176.870 0.097 0.000 1.245 134 L CA -0.268 54.677 54.840 0.174 0.000 1.035 134 L CB 0.354 42.499 42.059 0.144 0.000 1.399 134 L HN 0.001 nan 8.230 nan 0.000 0.580 135 T N -2.749 111.753 114.554 -0.087 0.000 2.816 135 T HA 0.252 4.599 4.350 -0.004 0.000 0.282 135 T C 1.609 175.880 174.700 -0.716 0.000 0.993 135 T CA -0.524 61.410 62.100 -0.277 0.000 0.994 135 T CB 1.318 70.078 68.868 -0.181 0.000 1.025 135 T HN 0.250 nan 8.240 nan 0.000 0.529 136 I N -0.346 119.762 120.570 -0.770 0.000 2.335 136 I HA 0.022 4.189 4.170 -0.004 0.000 0.251 136 I C 2.596 178.268 176.117 -0.743 0.000 1.129 136 I CA 1.396 62.097 61.300 -0.999 0.000 1.402 136 I CB -1.019 36.765 38.000 -0.359 0.000 1.069 136 I HN 0.694 nan 8.210 nan 0.000 0.424 137 A N 2.065 124.610 122.820 -0.459 0.000 1.908 137 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 137 A C 2.273 179.655 177.584 -0.338 0.000 1.181 137 A CA 1.816 53.650 52.037 -0.338 0.000 0.627 137 A CB -0.568 18.308 19.000 -0.207 0.000 0.818 137 A HN 0.454 nan 8.150 nan 0.000 0.445 138 K N -0.509 119.711 120.400 -0.299 0.000 2.442 138 K HA -0.011 4.306 4.320 -0.004 0.000 0.198 138 K C 0.984 177.312 176.600 -0.453 0.000 1.042 138 K CA 0.606 56.755 56.287 -0.230 0.000 0.958 138 K CB -0.434 32.026 32.500 -0.067 0.000 0.766 138 K HN 0.732 nan 8.250 nan 0.000 0.474 139 F N 1.528 120.988 119.950 -0.817 0.000 2.769 139 F HA -0.086 4.439 4.527 -0.004 0.000 0.304 139 F C 2.789 178.174 175.800 -0.691 0.000 1.158 139 F CA -0.176 57.203 58.000 -1.035 0.000 1.398 139 F CB -0.420 38.317 39.000 -0.438 0.000 1.094 139 F HN 0.162 nan 8.300 nan 0.000 0.553 140 Q N 0.847 120.417 119.800 -0.383 0.000 2.112 140 Q HA -0.243 4.094 4.340 -0.004 0.000 0.206 140 Q C 1.605 177.567 176.000 -0.063 0.000 0.987 140 Q CA 2.032 57.690 55.803 -0.242 0.000 0.858 140 Q CB -0.675 27.957 28.738 -0.178 0.000 0.905 140 Q HN 0.334 nan 8.270 nan 0.000 0.420 141 N N -1.207 117.489 118.700 -0.007 0.000 2.325 141 N HA 0.106 4.844 4.740 -0.004 0.000 0.182 141 N C 1.128 176.810 175.510 0.287 0.000 1.088 141 N CA 0.116 53.248 53.050 0.138 0.000 0.879 141 N CB 0.088 38.672 38.487 0.162 0.000 0.983 141 N HN 0.434 nan 8.380 nan 0.000 0.471 142 F N 1.111 121.090 119.950 0.048 0.000 2.126 142 F HA -0.096 4.428 4.527 -0.004 0.000 0.299 142 F C 2.338 178.141 175.800 0.006 0.000 1.096 142 F CA 0.483 58.491 58.000 0.012 0.000 1.255 142 F CB -1.065 37.904 39.000 -0.051 0.000 0.997 142 F HN -0.168 nan 8.300 nan 0.000 0.479 143 V N 0.834 120.884 119.914 0.226 0.000 2.307 143 V HA -0.183 3.934 4.120 -0.004 0.000 0.245 143 V C -0.509 175.635 176.094 0.083 0.000 1.045 143 V CA 1.821 64.194 62.300 0.122 0.000 1.024 143 V CB -1.894 29.996 31.823 0.112 0.000 0.651 143 V HN 0.138 nan 8.190 nan 0.000 0.449 144 P HA 0.044 nan 4.420 nan 0.000 0.233 144 P C 1.304 178.653 177.300 0.082 0.000 1.167 144 P CA 1.298 64.444 63.100 0.077 0.000 0.770 144 P CB 0.022 31.761 31.700 0.065 0.000 0.837 145 A N -0.260 122.606 122.820 0.077 0.000 1.874 145 A HA -0.059 4.259 4.320 -0.004 0.000 0.214 145 A C 2.110 179.716 177.584 0.037 0.000 1.189 145 A CA 0.971 53.042 52.037 0.057 0.000 0.615 145 A CB -1.364 17.653 19.000 0.028 0.000 0.830 145 A HN 0.071 nan 8.150 nan 0.000 0.443 146 I N -0.610 119.954 120.570 -0.008 0.000 2.179 146 I HA -0.296 3.872 4.170 -0.004 0.000 0.242 146 I C 2.796 178.890 176.117 -0.038 0.000 1.088 146 I CA 1.808 63.068 61.300 -0.067 0.000 1.357 146 I CB -0.270 37.671 38.000 -0.098 0.000 1.051 146 I HN 0.452 nan 8.210 nan 0.000 0.409 147 Q N -0.179 119.624 119.800 0.005 0.000 2.167 147 Q HA -0.278 4.059 4.340 -0.004 0.000 0.202 147 Q C 2.193 178.213 176.000 0.034 0.000 0.970 147 Q CA 1.552 57.363 55.803 0.012 0.000 0.855 147 Q CB -0.049 28.708 28.738 0.032 0.000 0.911 147 Q HN 0.544 nan 8.270 nan 0.000 0.438 148 H N 0.211 119.270 119.070 -0.019 0.000 2.353 148 H HA -0.094 4.460 4.556 -0.004 0.000 0.300 148 H C 1.710 177.021 175.328 -0.029 0.000 1.090 148 H CA 1.830 57.868 56.048 -0.016 0.000 1.327 148 H CB 0.309 30.065 29.762 -0.010 0.000 1.383 148 H HN 0.190 nan 8.280 nan 0.000 0.508 149 E N -0.086 120.060 120.200 -0.089 0.000 2.150 149 E HA -0.088 4.260 4.350 -0.004 0.000 0.193 149 E C 2.534 179.042 176.600 -0.153 0.000 0.985 149 E CA 0.898 57.210 56.400 -0.146 0.000 0.814 149 E CB -0.224 29.417 29.700 -0.098 0.000 0.752 149 E HN 0.382 nan 8.360 nan 0.000 0.466 150 V N 1.280 121.112 119.914 -0.137 0.000 2.323 150 V HA -0.197 3.921 4.120 -0.004 0.000 0.244 150 V C 2.427 178.449 176.094 -0.120 0.000 1.041 150 V CA 1.492 63.703 62.300 -0.147 0.000 1.025 150 V CB -0.382 31.364 31.823 -0.129 0.000 0.656 150 V HN 0.175 nan 8.190 nan 0.000 0.451 151 R N 0.198 120.638 120.500 -0.101 0.000 2.091 151 R HA -0.231 4.106 4.340 -0.004 0.000 0.238 151 R C 2.419 178.637 176.300 -0.136 0.000 1.136 151 R CA 1.876 57.928 56.100 -0.080 0.000 0.959 151 R CB -0.402 29.867 30.300 -0.051 0.000 0.856 151 R HN 0.460 nan 8.270 nan 0.000 0.437 152 K N 0.197 120.461 120.400 -0.226 0.000 2.103 152 K HA -0.186 4.132 4.320 -0.004 0.000 0.207 152 K C 1.903 178.399 176.600 -0.174 0.000 1.048 152 K CA 1.374 57.519 56.287 -0.237 0.000 0.930 152 K CB -0.212 32.081 32.500 -0.345 0.000 0.716 152 K HN 0.042 nan 8.250 nan 0.000 0.444 153 F N 1.171 120.941 119.950 -0.300 0.000 2.113 153 F HA -0.124 4.402 4.527 -0.003 0.000 0.297 153 F C 1.949 177.482 175.800 -0.445 0.000 1.103 153 F CA 1.654 59.439 58.000 -0.358 0.000 1.248 153 F CB -0.093 38.651 39.000 -0.426 0.000 0.999 153 F HN -0.026 nan 8.300 nan 0.000 0.475 154 M N -0.116 119.261 119.600 -0.372 0.000 2.279 154 M HA -0.135 4.343 4.480 -0.004 0.000 0.264 154 M C 2.236 178.423 176.300 -0.189 0.000 1.062 154 M CA 1.459 56.514 55.300 -0.409 0.000 1.099 154 M CB -0.636 31.884 32.600 -0.133 0.000 1.394 154 M HN 0.293 nan 8.290 nan 0.000 0.426 155 A N -0.111 122.618 122.820 -0.152 0.000 2.119 155 A HA 0.223 4.541 4.320 -0.004 0.000 0.216 155 A C 2.211 179.718 177.584 -0.128 0.000 1.152 155 A CA 1.460 53.445 52.037 -0.087 0.000 0.708 155 A CB -0.441 18.518 19.000 -0.069 0.000 0.805 155 A HN 0.471 nan 8.150 nan 0.000 0.460 156 A N -0.697 121.979 122.820 -0.241 0.000 1.993 156 A HA 0.109 4.427 4.320 -0.004 0.000 0.207 156 A C 1.733 179.156 177.584 -0.269 0.000 1.224 156 A CA 0.831 52.728 52.037 -0.233 0.000 0.749 156 A CB 0.021 18.864 19.000 -0.261 0.000 0.884 156 A HN 0.446 nan 8.150 nan 0.000 0.467 157 N N -1.963 116.461 118.700 -0.461 0.000 2.348 157 N HA 0.014 4.752 4.740 -0.004 0.000 0.183 157 N C -0.463 175.007 175.510 -0.067 0.000 1.094 157 N CA 0.329 53.153 53.050 -0.377 0.000 0.885 157 N CB 0.310 38.291 38.487 -0.844 0.000 1.065 157 N HN 0.554 nan 8.380 nan 0.000 0.472 158 W N 2.587 123.575 121.300 -0.519 0.000 1.788 158 W HA 0.296 4.953 4.660 -0.005 0.000 0.318 158 W C 0.315 176.587 176.519 -0.411 0.000 0.785 158 W CA -1.140 55.641 57.345 -0.940 0.000 2.625 158 W CB -0.437 28.349 29.460 -1.123 0.000 2.210 158 W HN 0.069 nan 8.180 nan 0.000 0.591 159 D N -0.895 119.562 120.400 0.096 0.000 2.369 159 D HA 0.046 4.683 4.640 -0.004 0.000 0.211 159 D C 0.443 176.857 176.300 0.189 0.000 1.077 159 D CA 0.256 54.335 54.000 0.132 0.000 0.842 159 D CB 0.527 41.357 40.800 0.050 0.000 0.947 159 D HN 0.085 nan 8.370 nan 0.000 0.509 160 K N 0.616 121.208 120.400 0.320 0.000 2.288 160 K HA 0.167 4.484 4.320 -0.004 0.000 0.234 160 K C 0.650 177.397 176.600 0.245 0.000 1.037 160 K CA -0.530 55.890 56.287 0.222 0.000 0.914 160 K CB 1.087 33.688 32.500 0.167 0.000 1.197 160 K HN -0.191 nan 8.250 nan 0.000 0.471 161 D N 0.222 120.682 120.400 0.100 0.000 2.264 161 D HA -0.103 4.534 4.640 -0.004 0.000 0.208 161 D C -0.092 176.196 176.300 -0.020 0.000 0.966 161 D CA 1.247 55.279 54.000 0.053 0.000 0.864 161 D CB 0.250 41.051 40.800 0.001 0.000 0.933 161 D HN 0.414 nan 8.370 nan 0.000 0.499 162 E N -1.729 118.379 120.200 -0.154 0.000 2.430 162 E HA 0.640 4.988 4.350 -0.004 0.000 0.279 162 E C -0.899 175.242 176.600 -0.765 0.000 1.003 162 E CA -0.967 55.152 56.400 -0.469 0.000 0.801 162 E CB 2.576 32.105 29.700 -0.285 0.000 1.313 162 E HN 0.173 nan 8.360 nan 0.000 0.459 163 G N 0.964 109.085 108.800 -1.131 0.000 2.377 163 G HA2 0.263 4.220 3.960 -0.004 0.000 0.297 163 G HA3 0.263 4.220 3.960 -0.004 0.000 0.297 163 G C -1.818 172.764 174.900 -0.530 0.000 1.547 163 G CA -0.754 43.884 45.100 -0.770 0.000 0.833 163 G HN 0.405 nan 8.290 nan 0.000 0.583 164 E N -0.626 119.470 120.200 -0.173 0.000 2.191 164 E HA 0.736 5.083 4.350 -0.004 0.000 0.274 164 E C -0.524 176.098 176.600 0.037 0.000 0.948 164 E CA -0.842 55.513 56.400 -0.075 0.000 0.802 164 E CB 1.576 31.238 29.700 -0.063 0.000 1.137 164 E HN 0.751 nan 8.360 nan 0.000 0.397 165 I N 0.088 120.684 120.570 0.044 0.000 3.004 165 I HA 0.400 4.568 4.170 -0.004 0.000 0.305 165 I C -1.052 175.096 176.117 0.051 0.000 1.312 165 I CA -0.970 60.389 61.300 0.098 0.000 0.992 165 I CB 1.791 39.906 38.000 0.192 0.000 1.282 165 I HN 0.362 nan 8.210 nan 0.000 0.449 166 N N 2.156 120.894 118.700 0.063 0.000 2.411 166 N HA 0.313 5.051 4.740 -0.004 0.000 0.259 166 N C 0.530 176.060 175.510 0.034 0.000 1.103 166 N CA -0.517 52.544 53.050 0.019 0.000 0.954 166 N CB 0.963 39.453 38.487 0.005 0.000 1.085 166 N HN 0.800 nan 8.380 nan 0.000 0.485 167 L N 4.703 125.909 121.223 -0.028 0.000 2.109 167 L HA 0.061 4.399 4.340 -0.004 0.000 0.207 167 L C 1.610 178.429 176.870 -0.084 0.000 1.086 167 L CA 1.191 56.005 54.840 -0.044 0.000 0.760 167 L CB -0.545 41.425 42.059 -0.147 0.000 0.910 167 L HN 0.690 nan 8.230 nan 0.000 0.437 168 L N -0.326 120.821 121.223 -0.128 0.000 2.017 168 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 168 L C 2.360 179.162 176.870 -0.114 0.000 1.073 168 L CA 1.824 56.572 54.840 -0.153 0.000 0.745 168 L CB -0.637 41.314 42.059 -0.180 0.000 0.894 168 L HN 0.361 nan 8.230 nan 0.000 0.432 169 E N -0.720 119.439 120.200 -0.068 0.000 2.110 169 E HA -0.222 4.126 4.350 -0.004 0.000 0.193 169 E C 1.704 178.264 176.600 -0.068 0.000 0.988 169 E CA 1.416 57.787 56.400 -0.047 0.000 0.804 169 E CB -0.099 29.601 29.700 0.000 0.000 0.745 169 E HN 0.550 nan 8.360 nan 0.000 0.458 170 D N -0.126 120.258 120.400 -0.027 0.000 2.137 170 D HA -0.074 4.564 4.640 -0.004 0.000 0.202 170 D C 1.892 177.942 176.300 -0.417 0.000 0.970 170 D CA 0.591 54.528 54.000 -0.106 0.000 0.837 170 D CB -0.420 40.550 40.800 0.283 0.000 0.981 170 D HN 0.158 nan 8.370 nan 0.000 0.475 171 C N 0.498 119.649 119.300 -0.247 0.000 2.413 171 C HA -0.123 4.334 4.460 -0.004 0.000 0.276 171 C C 2.902 177.710 174.990 -0.305 0.000 1.248 171 C CA 0.995 59.843 59.018 -0.284 0.000 1.742 171 C CB -0.922 26.703 27.740 -0.191 0.000 2.017 171 C HN 0.297 nan 8.230 nan 0.000 0.481 172 S N 0.388 115.939 115.700 -0.247 0.000 2.359 172 S HA -0.191 4.277 4.470 -0.004 0.000 0.224 172 S C 1.859 176.300 174.600 -0.265 0.000 1.035 172 S CA 2.179 60.239 58.200 -0.233 0.000 1.018 172 S CB -0.702 62.392 63.200 -0.177 0.000 0.876 172 S HN 0.734 nan 8.310 nan 0.000 0.448 173 T N 2.553 116.926 114.554 -0.301 0.000 2.746 173 T HA -0.029 4.318 4.350 -0.004 0.000 0.267 173 T C 1.849 176.286 174.700 -0.438 0.000 1.039 173 T CA 1.239 63.152 62.100 -0.312 0.000 1.142 173 T CB -0.339 68.365 68.868 -0.273 0.000 0.866 173 T HN 0.289 nan 8.240 nan 0.000 0.444 174 M N 0.299 119.493 119.600 -0.677 0.000 2.086 174 M HA -0.058 4.420 4.480 -0.004 0.000 0.261 174 M C 2.215 178.295 176.300 -0.367 0.000 1.067 174 M CA 1.451 56.388 55.300 -0.605 0.000 1.116 174 M CB -0.406 31.785 32.600 -0.682 0.000 1.348 174 M HN 0.166 nan 8.290 nan 0.000 0.407 175 I N -0.109 120.268 120.570 -0.323 0.000 2.226 175 I HA -0.254 3.913 4.170 -0.004 0.000 0.245 175 I C 2.455 178.437 176.117 -0.226 0.000 1.100 175 I CA 1.371 62.515 61.300 -0.260 0.000 1.374 175 I CB -0.944 36.916 38.000 -0.233 0.000 1.057 175 I HN 0.275 nan 8.210 nan 0.000 0.413 176 I N 1.878 122.325 120.570 -0.205 0.000 2.226 176 I HA -0.275 3.892 4.170 -0.004 0.000 0.245 176 I C 2.088 178.112 176.117 -0.156 0.000 1.100 176 I CA 1.601 62.813 61.300 -0.147 0.000 1.374 176 I CB -0.679 37.272 38.000 -0.083 0.000 1.057 176 I HN 0.218 nan 8.210 nan 0.000 0.413 177 N N -0.053 118.547 118.700 -0.166 0.000 2.188 177 N HA -0.136 4.601 4.740 -0.004 0.000 0.184 177 N C 1.884 177.294 175.510 -0.165 0.000 1.018 177 N CA 1.919 54.886 53.050 -0.139 0.000 0.858 177 N CB -0.888 37.526 38.487 -0.121 0.000 0.989 177 N HN 0.582 nan 8.380 nan 0.000 0.426 178 T N -1.412 113.021 114.554 -0.202 0.000 2.770 178 T HA 0.135 4.483 4.350 -0.004 0.000 0.263 178 T C 2.085 176.636 174.700 -0.247 0.000 1.039 178 T CA 1.088 63.060 62.100 -0.214 0.000 1.142 178 T CB -0.548 68.176 68.868 -0.240 0.000 0.868 178 T HN 0.135 nan 8.240 nan 0.000 0.435 179 A N 0.929 123.604 122.820 -0.240 0.000 1.892 179 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 179 A C 2.780 180.123 177.584 -0.403 0.000 1.188 179 A CA 1.770 53.690 52.037 -0.197 0.000 0.631 179 A CB -1.581 17.340 19.000 -0.131 0.000 0.822 179 A HN 0.718 nan 8.150 nan 0.000 0.447 180 C N -1.591 117.424 119.300 -0.474 0.000 2.429 180 C HA -0.094 4.363 4.460 -0.004 0.000 0.277 180 C C 2.845 177.612 174.990 -0.372 0.000 1.262 180 C CA 1.416 60.038 59.018 -0.660 0.000 1.733 180 C CB -1.126 26.375 27.740 -0.397 0.000 2.010 180 C HN 0.754 nan 8.230 nan 0.000 0.483 181 Q N -0.048 119.612 119.800 -0.233 0.000 2.170 181 Q HA -0.147 4.191 4.340 -0.004 0.000 0.203 181 Q C 2.091 177.973 176.000 -0.197 0.000 0.976 181 Q CA 2.004 57.721 55.803 -0.142 0.000 0.858 181 Q CB -0.503 28.182 28.738 -0.088 0.000 0.907 181 Q HN 0.725 nan 8.270 nan 0.000 0.433 182 C N -1.107 117.978 119.300 -0.359 0.000 2.486 182 C HA 0.073 4.530 4.460 -0.004 0.000 0.279 182 C C 2.249 176.951 174.990 -0.479 0.000 1.302 182 C CA 0.386 59.013 59.018 -0.651 0.000 1.720 182 C CB -0.747 26.271 27.740 -1.202 0.000 2.030 182 C HN 0.494 nan 8.230 nan 0.000 0.490 183 L N -1.403 119.574 121.223 -0.410 0.000 2.513 183 L HA 0.237 4.575 4.340 -0.004 0.000 0.222 183 L C -0.205 176.727 176.870 0.103 0.000 1.096 183 L CA 0.416 55.112 54.840 -0.240 0.000 0.857 183 L CB -0.073 41.750 42.059 -0.394 0.000 1.026 183 L HN 0.176 nan 8.230 nan 0.000 0.469 184 F N 0.489 120.346 119.950 -0.154 0.000 2.458 184 F HA 0.550 5.075 4.527 -0.004 0.000 0.336 184 F C 1.013 176.766 175.800 -0.080 0.000 1.114 184 F CA -1.822 56.102 58.000 -0.127 0.000 0.987 184 F CB 0.848 39.750 39.000 -0.164 0.000 1.130 184 F HN -0.199 nan 8.300 nan 0.000 0.458 185 G N 1.430 110.293 108.800 0.105 0.000 2.684 185 G HA2 0.042 4.000 3.960 -0.004 0.000 0.255 185 G HA3 0.042 4.000 3.960 -0.004 0.000 0.255 185 G C 0.839 175.763 174.900 0.040 0.000 1.219 185 G CA -0.232 44.898 45.100 0.050 0.000 0.901 185 G HN 0.771 nan 8.290 nan 0.000 0.548 186 E N -0.444 119.771 120.200 0.025 0.000 2.110 186 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 186 E C 2.068 178.673 176.600 0.008 0.000 0.988 186 E CA 1.410 57.822 56.400 0.019 0.000 0.804 186 E CB 0.098 29.805 29.700 0.012 0.000 0.745 186 E HN 0.669 nan 8.360 nan 0.000 0.458 187 D N 0.662 121.059 120.400 -0.005 0.000 2.149 187 D HA -0.182 4.456 4.640 -0.004 0.000 0.201 187 D C 2.117 178.397 176.300 -0.034 0.000 0.972 187 D CA 0.494 54.484 54.000 -0.017 0.000 0.835 187 D CB -0.385 40.402 40.800 -0.021 0.000 0.966 187 D HN 0.210 nan 8.370 nan 0.000 0.476 188 L N 0.729 121.918 121.223 -0.057 0.000 2.056 188 L HA 0.058 4.396 4.340 -0.004 0.000 0.207 188 L C 2.364 179.190 176.870 -0.073 0.000 1.078 188 L CA 1.450 56.219 54.840 -0.119 0.000 0.749 188 L CB -0.650 41.262 42.059 -0.246 0.000 0.901 188 L HN -0.171 nan 8.230 nan 0.000 0.433 189 R N -0.792 119.706 120.500 -0.004 0.000 2.276 189 R HA -0.024 4.314 4.340 -0.004 0.000 0.203 189 R C 1.958 178.277 176.300 0.031 0.000 1.017 189 R CA 0.457 56.587 56.100 0.049 0.000 1.010 189 R CB -0.029 30.321 30.300 0.085 0.000 0.900 189 R HN 0.322 nan 8.270 nan 0.000 0.469 190 K N -0.186 120.221 120.400 0.012 0.000 2.432 190 K HA 0.003 4.320 4.320 -0.004 0.000 0.196 190 K C 1.466 178.071 176.600 0.009 0.000 1.038 190 K CA 0.632 56.925 56.287 0.011 0.000 0.986 190 K CB 0.356 32.858 32.500 0.004 0.000 0.782 190 K HN 0.018 nan 8.250 nan 0.000 0.485 191 R N -0.462 120.040 120.500 0.002 0.000 2.250 191 R HA 0.178 4.515 4.340 -0.004 0.000 0.194 191 R C -0.100 176.213 176.300 0.021 0.000 0.927 191 R CA 0.226 56.328 56.100 0.003 0.000 1.052 191 R CB 0.377 30.668 30.300 -0.015 0.000 1.055 191 R HN -0.036 nan 8.270 nan 0.000 0.537 192 L N 2.932 124.175 121.223 0.032 0.000 2.485 192 L HA 0.184 4.521 4.340 -0.004 0.000 0.260 192 L C -0.786 176.154 176.870 0.115 0.000 0.998 192 L CA -0.761 54.128 54.840 0.081 0.000 0.883 192 L CB 1.373 43.483 42.059 0.083 0.000 1.196 192 L HN 0.054 nan 8.230 nan 0.000 0.443 193 D N 1.559 122.021 120.400 0.104 0.000 2.414 193 D HA 0.300 4.937 4.640 -0.004 0.000 0.251 193 D C 1.286 177.673 176.300 0.145 0.000 1.252 193 D CA 0.105 54.167 54.000 0.104 0.000 0.999 193 D CB 0.790 41.630 40.800 0.067 0.000 1.093 193 D HN 0.324 nan 8.370 nan 0.000 0.515 194 A N -0.026 122.857 122.820 0.106 0.000 1.933 194 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 194 A C 2.164 179.822 177.584 0.123 0.000 1.175 194 A CA 1.711 53.812 52.037 0.107 0.000 0.628 194 A CB -0.680 18.335 19.000 0.025 0.000 0.814 194 A HN 0.530 nan 8.150 nan 0.000 0.444 195 R N -0.878 119.672 120.500 0.084 0.000 2.082 195 R HA -0.152 4.186 4.340 -0.004 0.000 0.234 195 R C 2.423 178.772 176.300 0.081 0.000 1.136 195 R CA 1.928 58.068 56.100 0.066 0.000 0.935 195 R CB -0.383 29.945 30.300 0.048 0.000 0.842 195 R HN 0.471 nan 8.270 nan 0.000 0.430 196 R N 0.112 120.672 120.500 0.099 0.000 2.092 196 R HA -0.080 4.258 4.340 -0.004 0.000 0.231 196 R C 1.868 178.244 176.300 0.127 0.000 1.119 196 R CA 1.358 57.514 56.100 0.093 0.000 0.970 196 R CB -0.757 29.597 30.300 0.091 0.000 0.864 196 R HN 0.249 nan 8.270 nan 0.000 0.440 197 F N 0.523 120.512 119.950 0.065 0.000 2.171 197 F HA 0.003 4.527 4.527 -0.004 0.000 0.300 197 F C 1.954 177.789 175.800 0.058 0.000 1.090 197 F CA 1.409 59.463 58.000 0.090 0.000 1.293 197 F CB -0.519 38.587 39.000 0.176 0.000 1.013 197 F HN 0.140 nan 8.300 nan 0.000 0.486 198 A N -0.204 122.674 122.820 0.097 0.000 1.933 198 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 198 A C 2.155 179.691 177.584 -0.080 0.000 1.175 198 A CA 1.741 53.775 52.037 -0.005 0.000 0.628 198 A CB -0.757 18.262 19.000 0.031 0.000 0.814 198 A HN 0.567 nan 8.150 nan 0.000 0.444 199 Q N -0.570 119.198 119.800 -0.054 0.000 2.050 199 Q HA -0.076 4.261 4.340 -0.004 0.000 0.202 199 Q C 2.040 177.981 176.000 -0.098 0.000 0.980 199 Q CA 1.460 57.232 55.803 -0.052 0.000 0.840 199 Q CB -0.277 28.448 28.738 -0.023 0.000 0.898 199 Q HN 0.679 nan 8.270 nan 0.000 0.424 200 L N 0.175 121.302 121.223 -0.160 0.000 2.217 200 L HA -0.152 4.186 4.340 -0.004 0.000 0.211 200 L C 2.264 178.977 176.870 -0.262 0.000 1.107 200 L CA 0.187 54.914 54.840 -0.188 0.000 0.783 200 L CB -0.222 41.719 42.059 -0.197 0.000 0.919 200 L HN 0.242 nan 8.230 nan 0.000 0.442 201 L N 0.121 121.115 121.223 -0.382 0.000 2.072 201 L HA -0.057 4.281 4.340 -0.004 0.000 0.205 201 L C 2.640 179.453 176.870 -0.095 0.000 1.079 201 L CA 1.875 56.538 54.840 -0.297 0.000 0.752 201 L CB -0.597 41.260 42.059 -0.337 0.000 0.906 201 L HN 0.111 nan 8.230 nan 0.000 0.436 202 A N -0.584 122.194 122.820 -0.070 0.000 1.902 202 A HA -0.230 4.088 4.320 -0.004 0.000 0.217 202 A C 2.339 179.912 177.584 -0.019 0.000 1.181 202 A CA 1.926 53.959 52.037 -0.006 0.000 0.623 202 A CB -0.524 18.475 19.000 -0.002 0.000 0.818 202 A HN 0.491 nan 8.150 nan 0.000 0.443 203 K N -1.052 119.319 120.400 -0.048 0.000 2.148 203 K HA -0.042 4.276 4.320 -0.004 0.000 0.204 203 K C 2.045 178.607 176.600 -0.063 0.000 1.050 203 K CA 1.511 57.771 56.287 -0.045 0.000 0.942 203 K CB -0.243 32.230 32.500 -0.045 0.000 0.724 203 K HN 0.541 nan 8.250 nan 0.000 0.446 204 M N 0.428 119.975 119.600 -0.089 0.000 2.123 204 M HA -0.142 4.336 4.480 -0.004 0.000 0.263 204 M C 1.674 177.910 176.300 -0.106 0.000 1.069 204 M CA 1.612 56.841 55.300 -0.117 0.000 1.133 204 M CB -0.204 32.309 32.600 -0.144 0.000 1.356 204 M HN 0.080 nan 8.290 nan 0.000 0.415 205 E N 0.396 120.563 120.200 -0.055 0.000 2.265 205 E HA -0.141 4.206 4.350 -0.004 0.000 0.196 205 E C 1.911 178.505 176.600 -0.009 0.000 0.996 205 E CA 1.448 57.837 56.400 -0.018 0.000 0.832 205 E CB -0.287 29.492 29.700 0.131 0.000 0.756 205 E HN 0.538 nan 8.360 nan 0.000 0.491 206 S N 0.029 115.721 115.700 -0.012 0.000 2.474 206 S HA -0.023 4.444 4.470 -0.004 0.000 0.235 206 S C 1.830 176.424 174.600 -0.010 0.000 0.997 206 S CA 0.680 58.879 58.200 -0.002 0.000 0.949 206 S CB 0.131 63.332 63.200 0.001 0.000 0.766 206 S HN -0.011 nan 8.310 nan 0.000 0.517 207 S N 0.914 116.594 115.700 -0.033 0.000 2.575 207 S HA 0.373 4.840 4.470 -0.004 0.000 0.215 207 S C 0.093 174.686 174.600 -0.011 0.000 0.966 207 S CA -0.421 57.761 58.200 -0.030 0.000 0.911 207 S CB -0.244 62.913 63.200 -0.071 0.000 0.780 207 S HN 0.298 nan 8.310 nan 0.000 0.514 208 L N 2.289 123.508 121.223 -0.007 0.000 2.455 208 L HA 0.286 4.623 4.340 -0.004 0.000 0.272 208 L C -0.132 176.783 176.870 0.075 0.000 1.174 208 L CA 0.556 55.427 54.840 0.051 0.000 0.869 208 L CB 0.026 42.115 42.059 0.050 0.000 1.130 208 L HN 0.187 nan 8.230 nan 0.000 0.474 209 I N 6.710 127.350 120.570 0.116 0.000 2.668 209 I HA 0.187 4.355 4.170 -0.004 0.000 0.276 209 I C -1.505 174.578 176.117 -0.056 0.000 1.139 209 I CA -1.285 60.038 61.300 0.037 0.000 1.133 209 I CB 1.232 39.253 38.000 0.036 0.000 1.327 209 I HN 0.492 nan 8.210 nan 0.000 0.520 210 P HA -0.193 nan 4.420 nan 0.000 0.220 210 P C 1.515 178.518 177.300 -0.495 0.000 1.144 210 P CA 0.862 63.568 63.100 -0.657 0.000 0.800 210 P CB 0.276 31.731 31.700 -0.408 0.000 0.772 211 A N -0.186 122.517 122.820 -0.194 0.000 2.216 211 A HA 0.040 4.358 4.320 -0.004 0.000 0.214 211 A C 2.142 179.676 177.584 -0.083 0.000 1.160 211 A CA 1.368 53.376 52.037 -0.047 0.000 0.725 211 A CB -1.229 17.789 19.000 0.030 0.000 0.784 211 A HN 0.217 nan 8.150 nan 0.000 0.472 212 A N -0.510 122.216 122.820 -0.158 0.000 2.168 212 A HA 0.155 4.472 4.320 -0.004 0.000 0.215 212 A C 1.972 179.457 177.584 -0.165 0.000 1.152 212 A CA 1.168 53.154 52.037 -0.085 0.000 0.716 212 A CB -0.576 18.429 19.000 0.009 0.000 0.794 212 A HN 0.341 nan 8.150 nan 0.000 0.465 213 V N -1.327 118.337 119.914 -0.416 0.000 2.392 213 V HA -0.263 3.855 4.120 -0.004 0.000 0.249 213 V C 1.971 177.710 176.094 -0.591 0.000 1.059 213 V CA 2.182 64.118 62.300 -0.607 0.000 1.051 213 V CB -0.937 30.261 31.823 -1.041 0.000 0.658 213 V HN 0.639 nan 8.190 nan 0.000 0.455 214 F N -1.415 118.496 119.950 -0.064 0.000 2.717 214 F HA 0.424 4.948 4.527 -0.004 0.000 0.297 214 F C 0.755 176.533 175.800 -0.036 0.000 1.113 214 F CA -0.061 57.907 58.000 -0.053 0.000 1.319 214 F CB 0.116 39.072 39.000 -0.072 0.000 1.097 214 F HN -0.034 nan 8.300 nan 0.000 0.595 215 L N 1.795 123.075 121.223 0.096 0.000 2.457 215 L HA 0.344 4.682 4.340 -0.004 0.000 0.252 215 L C -1.920 174.967 176.870 0.028 0.000 1.132 215 L CA -1.425 53.450 54.840 0.058 0.000 0.938 215 L CB 1.458 43.550 42.059 0.055 0.000 1.246 215 L HN -0.220 nan 8.230 nan 0.000 0.476 216 P HA -0.124 nan 4.420 nan 0.000 0.222 216 P C 1.712 179.029 177.300 0.028 0.000 1.147 216 P CA 0.695 63.809 63.100 0.022 0.000 0.790 216 P CB 0.429 32.140 31.700 0.019 0.000 0.780 217 I N -0.459 120.126 120.570 0.026 0.000 2.315 217 I HA -0.247 3.920 4.170 -0.004 0.000 0.251 217 I C 1.846 177.980 176.117 0.029 0.000 1.125 217 I CA 1.500 62.814 61.300 0.025 0.000 1.392 217 I CB -0.556 37.456 38.000 0.021 0.000 1.065 217 I HN -0.171 nan 8.210 nan 0.000 0.424 218 L N -0.308 120.933 121.223 0.031 0.000 2.349 218 L HA -0.197 4.140 4.340 -0.004 0.000 0.220 218 L C 2.150 179.047 176.870 0.044 0.000 1.130 218 L CA 0.934 55.794 54.840 0.034 0.000 0.791 218 L CB -0.641 41.436 42.059 0.030 0.000 0.918 218 L HN 0.349 nan 8.230 nan 0.000 0.444 219 L N -0.510 120.743 121.223 0.050 0.000 2.554 219 L HA -0.068 4.270 4.340 -0.004 0.000 0.226 219 L C 1.667 178.570 176.870 0.054 0.000 1.137 219 L CA 0.687 55.563 54.840 0.061 0.000 0.863 219 L CB -0.131 41.970 42.059 0.069 0.000 0.985 219 L HN 0.228 nan 8.230 nan 0.000 0.451 220 K N 0.114 120.539 120.400 0.041 0.000 2.399 220 K HA 0.346 4.663 4.320 -0.004 0.000 0.204 220 K C -0.183 176.435 176.600 0.030 0.000 1.023 220 K CA 0.023 56.330 56.287 0.034 0.000 1.127 220 K CB 0.788 33.303 32.500 0.025 0.000 0.856 220 K HN 0.183 nan 8.250 nan 0.000 0.514 221 L N 2.355 123.599 121.223 0.035 0.000 2.365 221 L HA 0.403 4.740 4.340 -0.004 0.000 0.273 221 L C -2.544 174.348 176.870 0.036 0.000 1.000 221 L CA -2.489 52.370 54.840 0.030 0.000 0.819 221 L CB 1.683 43.758 42.059 0.027 0.000 1.284 221 L HN -0.182 nan 8.230 nan 0.000 0.418 222 P HA 0.232 nan 4.420 nan 0.000 0.265 222 P C -0.900 176.418 177.300 0.031 0.000 1.222 222 P CA 0.179 63.299 63.100 0.033 0.000 0.767 222 P CB 0.431 32.145 31.700 0.024 0.000 0.801 223 L N 6.101 127.346 121.223 0.036 0.000 2.304 223 L HA 0.489 4.827 4.340 -0.004 0.000 0.268 223 L C -1.137 175.751 176.870 0.031 0.000 1.010 223 L CA -2.070 52.788 54.840 0.031 0.000 0.813 223 L CB 1.554 43.632 42.059 0.032 0.000 1.315 223 L HN 0.164 nan 8.230 nan 0.000 0.445 224 P HA -0.066 nan 4.420 nan 0.000 0.225 224 P C 0.827 178.143 177.300 0.027 0.000 1.156 224 P CA 0.834 63.949 63.100 0.025 0.000 0.787 224 P CB 0.201 31.913 31.700 0.020 0.000 0.802 225 Q N -0.129 119.687 119.800 0.026 0.000 2.425 225 Q HA 0.127 4.465 4.340 -0.004 0.000 0.204 225 Q C 2.175 178.191 176.000 0.027 0.000 0.933 225 Q CA 1.026 56.842 55.803 0.022 0.000 0.939 225 Q CB -1.367 27.381 28.738 0.017 0.000 1.044 225 Q HN 0.180 nan 8.270 nan 0.000 0.513 226 S N 0.531 116.258 115.700 0.044 0.000 2.383 226 S HA -0.055 4.413 4.470 -0.004 0.000 0.229 226 S C 2.376 177.048 174.600 0.121 0.000 1.030 226 S CA 1.184 59.427 58.200 0.072 0.000 1.002 226 S CB -0.282 62.971 63.200 0.088 0.000 0.829 226 S HN 0.911 nan 8.310 nan 0.000 0.467 227 A N 1.312 124.202 122.820 0.117 0.000 2.014 227 A HA 0.007 4.324 4.320 -0.004 0.000 0.218 227 A C 2.055 179.702 177.584 0.105 0.000 1.163 227 A CA 0.733 52.868 52.037 0.163 0.000 0.652 227 A CB -0.318 18.738 19.000 0.094 0.000 0.808 227 A HN 0.391 nan 8.150 nan 0.000 0.449 228 R N -0.156 120.365 120.500 0.034 0.000 2.094 228 R HA -0.227 4.110 4.340 -0.004 0.000 0.239 228 R C 2.431 178.707 176.300 -0.040 0.000 1.137 228 R CA 1.926 58.026 56.100 -0.000 0.000 0.943 228 R CB -1.100 29.195 30.300 -0.010 0.000 0.850 228 R HN 0.842 nan 8.270 nan 0.000 0.433 229 C N -0.154 119.076 119.300 -0.118 0.000 2.411 229 C HA -0.064 4.394 4.460 -0.004 0.000 0.279 229 C C 2.358 177.238 174.990 -0.184 0.000 1.288 229 C CA 0.454 59.357 59.018 -0.192 0.000 1.764 229 C CB -1.228 26.338 27.740 -0.289 0.000 1.974 229 C HN 0.410 nan 8.230 nan 0.000 0.498 230 H N 1.138 120.212 119.070 0.006 0.000 2.428 230 H HA -0.008 4.546 4.556 -0.004 0.000 0.296 230 H C 2.174 177.509 175.328 0.011 0.000 1.062 230 H CA 1.939 57.996 56.048 0.015 0.000 1.350 230 H CB -0.320 29.451 29.762 0.015 0.000 1.403 230 H HN 0.695 nan 8.280 nan 0.000 0.533 231 E N 0.835 121.100 120.200 0.110 0.000 2.047 231 E HA -0.087 4.260 4.350 -0.004 0.000 0.191 231 E C 2.487 179.107 176.600 0.032 0.000 0.987 231 E CA 0.917 57.353 56.400 0.060 0.000 0.799 231 E CB 0.003 29.727 29.700 0.040 0.000 0.752 231 E HN 0.368 nan 8.360 nan 0.000 0.449 232 A N 1.418 124.241 122.820 0.005 0.000 1.902 232 A HA -0.210 4.108 4.320 -0.004 0.000 0.217 232 A C 2.110 179.693 177.584 -0.002 0.000 1.181 232 A CA 1.565 53.592 52.037 -0.017 0.000 0.623 232 A CB -0.435 18.531 19.000 -0.056 0.000 0.818 232 A HN 0.078 nan 8.150 nan 0.000 0.443 233 R N -0.493 120.014 120.500 0.011 0.000 2.073 233 R HA -0.140 4.197 4.340 -0.004 0.000 0.234 233 R C 2.473 178.811 176.300 0.063 0.000 1.134 233 R CA 2.225 58.349 56.100 0.039 0.000 0.952 233 R CB -0.609 29.729 30.300 0.064 0.000 0.850 233 R HN 0.614 nan 8.270 nan 0.000 0.433 234 T N -1.094 113.503 114.554 0.072 0.000 2.881 234 T HA -0.156 4.191 4.350 -0.004 0.000 0.270 234 T C 1.664 176.390 174.700 0.043 0.000 1.068 234 T CA 1.576 63.714 62.100 0.063 0.000 1.131 234 T CB -0.090 68.812 68.868 0.057 0.000 0.871 234 T HN 0.381 nan 8.240 nan 0.000 0.479 235 E N 0.703 120.924 120.200 0.034 0.000 2.028 235 E HA -0.050 4.298 4.350 -0.004 0.000 0.191 235 E C 2.015 178.632 176.600 0.028 0.000 0.988 235 E CA 1.025 57.440 56.400 0.026 0.000 0.799 235 E CB -0.788 28.923 29.700 0.018 0.000 0.755 235 E HN 0.432 nan 8.360 nan 0.000 0.447 236 L N 0.957 122.201 121.223 0.034 0.000 2.012 236 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 236 L C 2.182 179.073 176.870 0.034 0.000 1.073 236 L CA 1.994 56.861 54.840 0.045 0.000 0.748 236 L CB -0.779 41.319 42.059 0.065 0.000 0.891 236 L HN 0.256 nan 8.230 nan 0.000 0.431 237 Q N -0.640 119.185 119.800 0.042 0.000 2.124 237 Q HA -0.254 4.084 4.340 -0.004 0.000 0.202 237 Q C 2.204 178.217 176.000 0.023 0.000 0.977 237 Q CA 1.694 57.520 55.803 0.039 0.000 0.850 237 Q CB -0.306 28.470 28.738 0.064 0.000 0.901 237 Q HN 0.526 nan 8.270 nan 0.000 0.429 238 K N 1.266 121.679 120.400 0.022 0.000 2.057 238 K HA -0.162 4.156 4.320 -0.004 0.000 0.207 238 K C 1.886 178.488 176.600 0.003 0.000 1.049 238 K CA 1.106 57.401 56.287 0.013 0.000 0.931 238 K CB -0.092 32.416 32.500 0.014 0.000 0.714 238 K HN 0.171 nan 8.250 nan 0.000 0.440 239 I N 1.458 122.029 120.570 0.002 0.000 2.202 239 I HA -0.290 3.878 4.170 -0.004 0.000 0.242 239 I C 2.346 178.444 176.117 -0.031 0.000 1.091 239 I CA 0.926 62.219 61.300 -0.012 0.000 1.368 239 I CB -0.178 37.817 38.000 -0.008 0.000 1.058 239 I HN 0.124 nan 8.210 nan 0.000 0.410 240 L N -0.245 120.956 121.223 -0.037 0.000 2.043 240 L HA -0.284 4.053 4.340 -0.004 0.000 0.212 240 L C 2.710 179.557 176.870 -0.038 0.000 1.075 240 L CA 1.657 56.464 54.840 -0.055 0.000 0.752 240 L CB -0.758 41.272 42.059 -0.048 0.000 0.891 240 L HN 0.295 nan 8.230 nan 0.000 0.432 241 S N -0.252 115.437 115.700 -0.019 0.000 2.355 241 S HA -0.200 4.267 4.470 -0.004 0.000 0.222 241 S C 1.839 176.429 174.600 -0.017 0.000 1.031 241 S CA 1.462 59.654 58.200 -0.014 0.000 0.993 241 S CB -0.104 63.094 63.200 -0.003 0.000 0.859 241 S HN 0.448 nan 8.310 nan 0.000 0.453 242 E N 0.388 120.578 120.200 -0.017 0.000 2.118 242 E HA -0.104 4.243 4.350 -0.004 0.000 0.195 242 E C 2.055 178.641 176.600 -0.024 0.000 0.992 242 E CA 1.265 57.655 56.400 -0.017 0.000 0.804 242 E CB -0.158 29.534 29.700 -0.014 0.000 0.741 242 E HN 0.454 nan 8.360 nan 0.000 0.458 243 I N 0.916 121.465 120.570 -0.034 0.000 2.226 243 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 243 I C 2.355 178.448 176.117 -0.039 0.000 1.100 243 I CA 1.297 62.572 61.300 -0.043 0.000 1.374 243 I CB -0.707 37.253 38.000 -0.067 0.000 1.057 243 I HN 0.167 nan 8.210 nan 0.000 0.413 244 I N 0.613 121.160 120.570 -0.038 0.000 2.226 244 I HA -0.308 3.860 4.170 -0.004 0.000 0.245 244 I C 2.531 178.633 176.117 -0.025 0.000 1.100 244 I CA 1.458 62.737 61.300 -0.034 0.000 1.374 244 I CB -0.216 37.764 38.000 -0.032 0.000 1.057 244 I HN 0.098 nan 8.210 nan 0.000 0.413 245 I N 0.633 121.190 120.570 -0.021 0.000 2.286 245 I HA -0.287 3.880 4.170 -0.004 0.000 0.248 245 I C 2.716 178.823 176.117 -0.016 0.000 1.115 245 I CA 1.324 62.614 61.300 -0.016 0.000 1.392 245 I CB -0.442 37.550 38.000 -0.013 0.000 1.065 245 I HN 0.193 nan 8.210 nan 0.000 0.418 246 A N 0.404 123.214 122.820 -0.017 0.000 1.969 246 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 246 A C 2.335 179.909 177.584 -0.017 0.000 1.169 246 A CA 1.411 53.438 52.037 -0.016 0.000 0.635 246 A CB -0.457 18.533 19.000 -0.017 0.000 0.810 246 A HN 0.260 nan 8.150 nan 0.000 0.445 247 R N -0.312 120.176 120.500 -0.020 0.000 2.090 247 R HA 0.011 4.349 4.340 -0.004 0.000 0.228 247 R C 1.983 178.272 176.300 -0.018 0.000 1.110 247 R CA 1.631 57.719 56.100 -0.021 0.000 0.973 247 R CB -0.140 30.144 30.300 -0.027 0.000 0.869 247 R HN 0.486 nan 8.270 nan 0.000 0.440 248 K N -0.955 119.435 120.400 -0.018 0.000 2.243 248 K HA 0.100 4.418 4.320 -0.004 0.000 0.201 248 K C 1.741 178.333 176.600 -0.012 0.000 1.051 248 K CA 0.846 57.124 56.287 -0.015 0.000 0.970 248 K CB 0.258 32.749 32.500 -0.016 0.000 0.755 248 K HN 0.143 nan 8.250 nan 0.000 0.465 249 A N 0.889 123.702 122.820 -0.012 0.000 2.066 249 A HA 0.013 4.330 4.320 -0.004 0.000 0.218 249 A C 2.110 179.689 177.584 -0.009 0.000 1.157 249 A CA 1.536 53.567 52.037 -0.009 0.000 0.670 249 A CB -0.250 18.745 19.000 -0.009 0.000 0.804 249 A HN 0.283 nan 8.150 nan 0.000 0.453 250 A N -0.855 121.959 122.820 -0.010 0.000 2.147 250 A HA 0.524 4.841 4.320 -0.004 0.000 0.211 250 A C 2.066 179.645 177.584 -0.008 0.000 1.160 250 A CA 0.981 53.013 52.037 -0.008 0.000 0.781 250 A CB -0.425 18.570 19.000 -0.009 0.000 0.842 250 A HN 0.855 nan 8.150 nan 0.000 0.475 251 A N -0.331 122.483 122.820 -0.010 0.000 2.235 251 A HA 0.490 4.808 4.320 -0.004 0.000 0.208 251 A C 1.215 178.794 177.584 -0.008 0.000 1.172 251 A CA 0.847 52.878 52.037 -0.010 0.000 0.786 251 A CB -1.284 17.709 19.000 -0.012 0.000 0.804 251 A HN 0.882 nan 8.150 nan 0.000 0.479 258 T N 0.008 114.571 114.554 0.016 0.000 6.386 258 T HA -0.145 4.202 4.350 -0.004 0.000 0.278 258 T C 0.369 175.079 174.700 0.016 0.000 2.163 258 T CA 1.660 63.769 62.100 0.015 0.000 3.541 258 T CB -2.101 66.770 68.868 0.005 0.000 1.383 258 T HN 2.076 nan 8.240 nan 0.000 1.186 259 S N 2.201 117.913 115.700 0.021 0.000 2.531 259 S HA 0.485 4.952 4.470 -0.004 0.000 0.279 259 S C -0.062 174.567 174.600 0.048 0.000 1.305 259 S CA 0.295 58.509 58.200 0.024 0.000 1.058 259 S CB 0.599 63.809 63.200 0.017 0.000 0.899 259 S HN 0.558 nan 8.310 nan 0.000 0.493 260 D N 3.175 123.601 120.400 0.045 0.000 2.798 260 D HA 0.168 4.806 4.640 -0.004 0.000 0.308 260 D C 1.100 177.436 176.300 0.060 0.000 1.187 260 D CA -0.859 53.184 54.000 0.071 0.000 1.033 260 D CB -0.172 40.671 40.800 0.072 0.000 1.445 260 D HN 0.434 nan 8.370 nan 0.000 0.550 261 L N -0.461 120.810 121.223 0.080 0.000 2.012 261 L HA -0.136 4.201 4.340 -0.004 0.000 0.210 261 L C 2.212 179.099 176.870 0.028 0.000 1.073 261 L CA 1.463 56.340 54.840 0.062 0.000 0.748 261 L CB -0.378 41.737 42.059 0.093 0.000 0.891 261 L HN 0.453 nan 8.230 nan 0.000 0.431 262 L N -0.095 121.136 121.223 0.012 0.000 1.994 262 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 262 L C 2.835 179.681 176.870 -0.040 0.000 1.071 262 L CA 2.387 57.206 54.840 -0.033 0.000 0.745 262 L CB -0.740 41.272 42.059 -0.079 0.000 0.892 262 L HN 0.429 nan 8.230 nan 0.000 0.431 263 S N -0.992 114.690 115.700 -0.029 0.000 2.423 263 S HA -0.061 4.407 4.470 -0.004 0.000 0.231 263 S C 2.123 176.696 174.600 -0.044 0.000 1.014 263 S CA 0.652 58.830 58.200 -0.036 0.000 0.965 263 S CB -1.595 61.591 63.200 -0.023 0.000 0.785 263 S HN 0.525 nan 8.310 nan 0.000 0.495 264 G N 2.376 111.159 108.800 -0.028 0.000 2.514 264 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.217 264 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.217 264 G C 1.430 176.276 174.900 -0.091 0.000 1.198 264 G CA 1.179 46.259 45.100 -0.034 0.000 0.780 264 G HN 0.529 nan 8.290 nan 0.000 0.565 265 L N -0.066 121.097 121.223 -0.099 0.000 2.109 265 L HA 0.105 4.443 4.340 -0.004 0.000 0.207 265 L C 2.833 179.567 176.870 -0.228 0.000 1.086 265 L CA 0.260 54.991 54.840 -0.182 0.000 0.760 265 L CB -0.324 41.668 42.059 -0.111 0.000 0.910 265 L HN 0.149 nan 8.230 nan 0.000 0.437 266 L N -0.348 120.787 121.223 -0.147 0.000 2.191 266 L HA -0.165 4.173 4.340 -0.004 0.000 0.212 266 L C 2.527 179.304 176.870 -0.156 0.000 1.103 266 L CA 1.383 56.142 54.840 -0.136 0.000 0.769 266 L CB -0.440 41.567 42.059 -0.087 0.000 0.908 266 L HN 0.405 nan 8.230 nan 0.000 0.438 267 S N -0.934 114.672 115.700 -0.156 0.000 2.575 267 S HA 0.243 4.711 4.470 -0.004 0.000 0.215 267 S C 0.956 175.429 174.600 -0.213 0.000 0.966 267 S CA -0.086 58.029 58.200 -0.142 0.000 0.911 267 S CB -0.109 63.038 63.200 -0.088 0.000 0.780 267 S HN 0.200 nan 8.310 nan 0.000 0.514 268 A N 1.291 123.879 122.820 -0.388 0.000 2.425 268 A HA 0.597 4.915 4.320 -0.004 0.000 0.249 268 A C -0.221 177.024 177.584 -0.565 0.000 1.084 268 A CA -0.342 51.286 52.037 -0.681 0.000 0.781 268 A CB 0.419 18.463 19.000 -1.594 0.000 1.019 268 A HN 0.478 nan 8.150 nan 0.000 0.490 269 V N 3.708 123.433 119.914 -0.314 0.000 2.419 269 V HA 0.201 4.318 4.120 -0.004 0.000 0.287 269 V C -0.623 175.552 176.094 0.135 0.000 1.017 269 V CA -0.470 61.762 62.300 -0.112 0.000 0.844 269 V CB 0.392 32.211 31.823 -0.007 0.000 1.011 269 V HN 0.843 nan 8.190 nan 0.000 0.429 270 Y N 2.153 122.576 120.300 0.204 0.000 2.812 270 Y HA -0.140 4.407 4.550 -0.004 0.000 0.348 270 Y C 2.106 178.101 175.900 0.158 0.000 1.274 270 Y CA 0.790 59.047 58.100 0.263 0.000 1.489 270 Y CB 0.379 38.935 38.460 0.161 0.000 1.348 270 Y HN 0.542 nan 8.280 nan 0.000 0.646 271 R N 0.978 121.661 120.500 0.304 0.000 2.152 271 R HA -0.131 4.207 4.340 -0.004 0.000 0.232 271 R C 0.229 176.602 176.300 0.121 0.000 1.117 271 R CA 1.580 57.773 56.100 0.156 0.000 0.981 271 R CB -1.365 28.992 30.300 0.095 0.000 0.870 271 R HN 0.882 nan 8.270 nan 0.000 0.451 272 D N -2.290 118.189 120.400 0.133 0.000 2.348 272 D HA 0.187 4.824 4.640 -0.004 0.000 0.272 272 D C 1.602 177.969 176.300 0.111 0.000 1.237 272 D CA 0.461 54.517 54.000 0.093 0.000 1.042 272 D CB -0.685 40.153 40.800 0.063 0.000 1.117 272 D HN 0.080 nan 8.370 nan 0.000 0.548 273 G N -1.790 107.062 108.800 0.086 0.000 2.484 273 G HA2 0.038 3.996 3.960 -0.004 0.000 0.218 273 G HA3 0.038 3.996 3.960 -0.004 0.000 0.218 273 G C 0.811 175.769 174.900 0.096 0.000 1.130 273 G CA 1.226 46.373 45.100 0.079 0.000 0.784 273 G HN 0.795 nan 8.290 nan 0.000 0.543 274 T N -1.459 113.184 114.554 0.148 0.000 2.927 274 T HA 0.657 5.004 4.350 -0.004 0.000 0.281 274 T C -2.972 171.819 174.700 0.151 0.000 0.998 274 T CA -1.984 60.203 62.100 0.145 0.000 1.019 274 T CB 2.708 71.673 68.868 0.162 0.000 1.061 274 T HN -0.126 nan 8.240 nan 0.000 0.518 275 P HA 0.409 nan 4.420 nan 0.000 0.284 275 P C -0.290 177.002 177.300 -0.014 0.000 1.287 275 P CA -1.090 61.968 63.100 -0.070 0.000 0.824 275 P CB 0.528 32.185 31.700 -0.072 0.000 1.180 276 M N 0.430 119.911 119.600 -0.197 0.000 2.245 276 M HA 0.128 4.605 4.480 -0.004 0.000 0.344 276 M C 0.892 177.204 176.300 0.021 0.000 1.170 276 M CA 0.280 55.553 55.300 -0.045 0.000 1.135 276 M CB 0.218 32.715 32.600 -0.172 0.000 1.574 276 M HN 0.404 nan 8.290 nan 0.000 0.452 277 S N 1.996 117.751 115.700 0.092 0.000 2.614 277 S HA 0.137 4.604 4.470 -0.004 0.000 0.265 277 S C 0.691 175.333 174.600 0.071 0.000 1.303 277 S CA -0.881 57.370 58.200 0.085 0.000 1.000 277 S CB 0.897 64.174 63.200 0.128 0.000 0.935 277 S HN 0.728 nan 8.310 nan 0.000 0.551 278 L N 0.922 122.186 121.223 0.070 0.000 2.083 278 L HA -0.032 4.306 4.340 -0.004 0.000 0.209 278 L C 2.375 179.300 176.870 0.092 0.000 1.083 278 L CA 2.319 57.193 54.840 0.056 0.000 0.752 278 L CB -1.559 40.528 42.059 0.047 0.000 0.899 278 L HN 1.046 nan 8.230 nan 0.000 0.433 279 H N -0.369 118.722 119.070 0.034 0.000 2.352 279 H HA -0.180 4.374 4.556 -0.004 0.000 0.299 279 H C 2.040 177.408 175.328 0.066 0.000 1.097 279 H CA 2.401 58.479 56.048 0.049 0.000 1.311 279 H CB 0.091 29.882 29.762 0.048 0.000 1.377 279 H HN 0.531 nan 8.280 nan 0.000 0.504 280 E N -0.439 119.748 120.200 -0.021 0.000 2.047 280 E HA -0.112 4.236 4.350 -0.004 0.000 0.191 280 E C 2.510 179.100 176.600 -0.017 0.000 0.987 280 E CA 1.254 57.633 56.400 -0.035 0.000 0.799 280 E CB -0.047 29.711 29.700 0.097 0.000 0.752 280 E HN 0.247 nan 8.360 nan 0.000 0.449 281 V N 1.222 121.132 119.914 -0.007 0.000 2.250 281 V HA -0.377 3.741 4.120 -0.004 0.000 0.250 281 V C 2.507 178.602 176.094 0.002 0.000 1.060 281 V CA 1.894 64.184 62.300 -0.016 0.000 1.030 281 V CB -0.587 31.217 31.823 -0.031 0.000 0.643 281 V HN 0.565 nan 8.190 nan 0.000 0.445 282 C N 0.894 120.191 119.300 -0.004 0.000 2.413 282 C HA -0.111 4.347 4.460 -0.004 0.000 0.276 282 C C 3.009 178.012 174.990 0.020 0.000 1.236 282 C CA 1.041 60.067 59.018 0.014 0.000 1.735 282 C CB -1.635 26.113 27.740 0.014 0.000 2.031 282 C HN 0.668 nan 8.230 nan 0.000 0.474 283 G N 0.143 108.919 108.800 -0.039 0.000 2.442 283 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.219 283 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.219 283 G C 1.541 176.507 174.900 0.110 0.000 1.141 283 G CA 1.180 46.284 45.100 0.006 0.000 0.763 283 G HN 0.474 nan 8.290 nan 0.000 0.554 284 M N 0.088 119.755 119.600 0.111 0.000 2.288 284 M HA 0.218 4.696 4.480 -0.004 0.000 0.266 284 M C 2.589 178.968 176.300 0.131 0.000 1.072 284 M CA 0.543 55.932 55.300 0.148 0.000 1.132 284 M CB -0.727 31.946 32.600 0.121 0.000 1.386 284 M HN 0.239 nan 8.290 nan 0.000 0.432 285 I N -0.051 120.590 120.570 0.119 0.000 2.179 285 I HA -0.227 3.940 4.170 -0.004 0.000 0.242 285 I C 2.505 178.757 176.117 0.225 0.000 1.088 285 I CA 1.282 62.678 61.300 0.161 0.000 1.357 285 I CB -0.537 37.558 38.000 0.159 0.000 1.051 285 I HN 0.174 nan 8.210 nan 0.000 0.409 286 V N 0.310 120.355 119.914 0.218 0.000 2.591 286 V HA -0.066 4.051 4.120 -0.004 0.000 0.249 286 V C 2.558 178.742 176.094 0.150 0.000 1.053 286 V CA 1.537 63.994 62.300 0.263 0.000 1.068 286 V CB -0.458 31.447 31.823 0.136 0.000 0.689 286 V HN 0.304 nan 8.190 nan 0.000 0.462 287 A N 0.691 123.527 122.820 0.027 0.000 1.908 287 A HA -0.047 4.270 4.320 -0.004 0.000 0.218 287 A C 2.523 180.195 177.584 0.146 0.000 1.181 287 A CA 2.639 54.645 52.037 -0.051 0.000 0.627 287 A CB -1.179 17.825 19.000 0.006 0.000 0.818 287 A HN 1.044 nan 8.150 nan 0.000 0.445 288 A N -0.781 122.134 122.820 0.158 0.000 1.855 288 A HA -0.083 4.234 4.320 -0.004 0.000 0.215 288 A C 2.201 179.876 177.584 0.151 0.000 1.191 288 A CA 1.941 54.066 52.037 0.146 0.000 0.613 288 A CB -0.470 18.585 19.000 0.091 0.000 0.829 288 A HN 0.439 nan 8.150 nan 0.000 0.442 289 M N -1.701 118.001 119.600 0.170 0.000 2.175 289 M HA -0.015 4.462 4.480 -0.004 0.000 0.264 289 M C 2.144 178.553 176.300 0.181 0.000 1.063 289 M CA 1.102 56.501 55.300 0.165 0.000 1.119 289 M CB -1.411 31.366 32.600 0.295 0.000 1.377 289 M HN 0.528 nan 8.290 nan 0.000 0.415 290 F N 1.676 121.689 119.950 0.106 0.000 2.069 290 F HA -0.181 4.344 4.527 -0.004 0.000 0.298 290 F C 2.433 178.310 175.800 0.129 0.000 1.113 290 F CA 1.903 59.961 58.000 0.096 0.000 1.214 290 F CB -0.417 38.589 39.000 0.010 0.000 0.978 290 F HN 0.125 nan 8.300 nan 0.000 0.474 291 A N 0.300 123.235 122.820 0.192 0.000 1.873 291 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 291 A C 2.455 180.065 177.584 0.043 0.000 1.193 291 A CA 1.975 54.089 52.037 0.129 0.000 0.629 291 A CB -1.847 17.291 19.000 0.230 0.000 0.826 291 A HN 0.540 nan 8.150 nan 0.000 0.447 292 G N -1.456 107.390 108.800 0.077 0.000 2.464 292 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.217 292 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.217 292 G C 1.569 176.440 174.900 -0.049 0.000 1.138 292 G CA 1.194 46.339 45.100 0.074 0.000 0.793 292 G HN 0.561 nan 8.290 nan 0.000 0.539 293 Q N 0.395 120.106 119.800 -0.149 0.000 2.016 293 Q HA -0.098 4.240 4.340 -0.004 0.000 0.200 293 Q C 2.262 178.042 176.000 -0.367 0.000 0.978 293 Q CA 1.544 57.172 55.803 -0.292 0.000 0.833 293 Q CB -0.514 27.973 28.738 -0.418 0.000 0.895 293 Q HN 0.589 nan 8.270 nan 0.000 0.427 294 H N -0.443 118.490 119.070 -0.229 0.000 2.284 294 H HA -0.033 4.520 4.556 -0.004 0.000 0.304 294 H C 2.173 177.432 175.328 -0.115 0.000 1.069 294 H CA 2.236 58.163 56.048 -0.202 0.000 1.327 294 H CB -0.842 28.738 29.762 -0.304 0.000 1.387 294 H HN 0.566 nan 8.280 nan 0.000 0.498 295 T N -0.473 114.100 114.554 0.031 0.000 2.737 295 T HA -0.143 4.204 4.350 -0.004 0.000 0.269 295 T C 2.274 177.005 174.700 0.052 0.000 1.040 295 T CA 1.788 63.921 62.100 0.055 0.000 1.142 295 T CB -0.512 68.404 68.868 0.081 0.000 0.861 295 T HN 0.152 nan 8.240 nan 0.000 0.456 296 S N 1.453 117.161 115.700 0.013 0.000 2.395 296 S HA 0.011 4.479 4.470 -0.004 0.000 0.225 296 S C 2.510 177.086 174.600 -0.040 0.000 1.027 296 S CA 0.904 59.102 58.200 -0.003 0.000 0.965 296 S CB -0.372 62.795 63.200 -0.056 0.000 0.812 296 S HN 0.609 nan 8.310 nan 0.000 0.482 297 S N 1.945 117.595 115.700 -0.084 0.000 2.368 297 S HA 0.065 4.532 4.470 -0.004 0.000 0.224 297 S C 1.811 176.357 174.600 -0.090 0.000 1.029 297 S CA 0.876 59.005 58.200 -0.117 0.000 0.988 297 S CB -0.388 62.715 63.200 -0.162 0.000 0.838 297 S HN 0.389 nan 8.310 nan 0.000 0.462 298 I N 1.471 122.013 120.570 -0.046 0.000 2.226 298 I HA -0.192 3.975 4.170 -0.004 0.000 0.245 298 I C 2.510 178.691 176.117 0.105 0.000 1.100 298 I CA 1.155 62.439 61.300 -0.027 0.000 1.374 298 I CB -0.720 37.318 38.000 0.063 0.000 1.057 298 I HN 0.265 nan 8.210 nan 0.000 0.413 299 T N -0.077 114.565 114.554 0.145 0.000 2.788 299 T HA -0.161 4.187 4.350 -0.004 0.000 0.268 299 T C 1.877 176.672 174.700 0.158 0.000 1.044 299 T CA 1.989 64.211 62.100 0.203 0.000 1.139 299 T CB -0.281 68.682 68.868 0.158 0.000 0.867 299 T HN 0.381 nan 8.240 nan 0.000 0.454 300 T N 1.527 116.116 114.554 0.058 0.000 2.777 300 T HA -0.076 4.272 4.350 -0.004 0.000 0.266 300 T C 2.280 176.976 174.700 -0.006 0.000 1.040 300 T CA 1.464 63.578 62.100 0.023 0.000 1.141 300 T CB -0.497 68.344 68.868 -0.045 0.000 0.868 300 T HN 0.393 nan 8.240 nan 0.000 0.444 301 T N 0.386 114.893 114.554 -0.078 0.000 2.732 301 T HA -0.059 4.288 4.350 -0.004 0.000 0.261 301 T C 1.622 176.217 174.700 -0.174 0.000 1.040 301 T CA 0.886 62.873 62.100 -0.189 0.000 1.145 301 T CB -0.497 68.187 68.868 -0.307 0.000 0.866 301 T HN 0.512 nan 8.240 nan 0.000 0.427 302 W N 1.671 122.890 121.300 -0.135 0.000 2.318 302 W HA -0.177 4.480 4.660 -0.004 0.000 0.313 302 W C 3.013 179.401 176.519 -0.217 0.000 1.221 302 W CA 0.805 58.021 57.345 -0.214 0.000 1.266 302 W CB -0.429 28.990 29.460 -0.069 0.000 1.150 302 W HN 0.168 nan 8.180 nan 0.000 0.496 303 S N 0.143 115.962 115.700 0.198 0.000 2.356 303 S HA -0.229 4.238 4.470 -0.004 0.000 0.223 303 S C 1.725 176.362 174.600 0.062 0.000 1.032 303 S CA 1.663 59.951 58.200 0.146 0.000 1.005 303 S CB -0.589 62.733 63.200 0.202 0.000 0.867 303 S HN 0.223 nan 8.310 nan 0.000 0.449 304 M N 0.742 120.390 119.600 0.081 0.000 2.159 304 M HA -0.067 4.410 4.480 -0.004 0.000 0.263 304 M C 1.955 178.260 176.300 0.009 0.000 1.063 304 M CA 1.260 56.631 55.300 0.117 0.000 1.110 304 M CB -0.625 31.898 32.600 -0.128 0.000 1.374 304 M HN 0.258 nan 8.290 nan 0.000 0.411 305 L N -1.102 120.043 121.223 -0.129 0.000 2.056 305 L HA -0.220 4.117 4.340 -0.004 0.000 0.207 305 L C 2.679 179.434 176.870 -0.192 0.000 1.078 305 L CA 0.996 55.730 54.840 -0.176 0.000 0.749 305 L CB -0.951 40.947 42.059 -0.269 0.000 0.901 305 L HN 0.362 nan 8.230 nan 0.000 0.433 306 H N -0.049 118.846 119.070 -0.292 0.000 2.326 306 H HA -0.087 4.466 4.556 -0.004 0.000 0.301 306 H C 2.395 177.507 175.328 -0.360 0.000 1.081 306 H CA 1.347 57.024 56.048 -0.619 0.000 1.334 306 H CB -0.295 28.346 29.762 -1.869 0.000 1.385 306 H HN 0.270 nan 8.280 nan 0.000 0.504 307 L N 1.019 122.148 121.223 -0.156 0.000 2.187 307 L HA -0.177 4.160 4.340 -0.004 0.000 0.213 307 L C 2.623 179.595 176.870 0.171 0.000 1.100 307 L CA 1.151 56.009 54.840 0.030 0.000 0.765 307 L CB -0.305 41.679 42.059 -0.125 0.000 0.904 307 L HN 0.315 nan 8.230 nan 0.000 0.437 308 M N -2.380 117.366 119.600 0.245 0.000 2.502 308 M HA 0.046 4.524 4.480 -0.004 0.000 0.243 308 M C 0.883 177.311 176.300 0.214 0.000 1.130 308 M CA 0.592 56.074 55.300 0.304 0.000 1.055 308 M CB -0.114 32.678 32.600 0.319 0.000 1.457 308 M HN 0.042 nan 8.290 nan 0.000 0.488 309 H N 2.686 121.820 119.070 0.107 0.000 2.646 309 H HA 0.202 4.756 4.556 -0.003 0.000 0.325 309 H C -1.998 173.401 175.328 0.118 0.000 1.075 309 H CA -1.048 55.058 56.048 0.096 0.000 1.421 309 H CB 1.423 31.236 29.762 0.086 0.000 1.461 309 H HN 0.031 nan 8.280 nan 0.000 0.525 310 P HA -0.170 nan 4.420 nan 0.000 0.217 310 P C 1.060 178.425 177.300 0.109 0.000 1.151 310 P CA 2.036 65.105 63.100 -0.052 0.000 0.849 310 P CB 0.018 31.621 31.700 -0.161 0.000 0.787 311 A N -0.939 122.052 122.820 0.284 0.000 2.178 311 A HA -0.144 4.173 4.320 -0.004 0.000 0.218 311 A C 1.562 179.335 177.584 0.314 0.000 1.157 311 A CA 1.430 53.668 52.037 0.334 0.000 0.689 311 A CB -0.873 18.389 19.000 0.437 0.000 0.787 311 A HN 0.185 nan 8.150 nan 0.000 0.465 312 N N -0.417 118.495 118.700 0.353 0.000 2.200 312 N HA 0.087 4.825 4.740 -0.004 0.000 0.224 312 N C 1.437 177.112 175.510 0.275 0.000 1.179 312 N CA 0.781 54.085 53.050 0.424 0.000 0.877 312 N CB 0.502 39.337 38.487 0.580 0.000 1.072 312 N HN 0.325 nan 8.380 nan 0.000 0.519 313 V N 0.111 120.122 119.914 0.162 0.000 2.252 313 V HA -0.352 3.766 4.120 -0.004 0.000 0.255 313 V C 2.423 178.543 176.094 0.042 0.000 1.071 313 V CA 1.766 64.124 62.300 0.096 0.000 1.050 313 V CB -0.750 31.107 31.823 0.057 0.000 0.654 313 V HN 0.216 nan 8.190 nan 0.000 0.448 314 K N -0.566 119.808 120.400 -0.044 0.000 2.077 314 K HA -0.295 4.022 4.320 -0.004 0.000 0.213 314 K C 2.275 178.800 176.600 -0.125 0.000 1.051 314 K CA 2.499 58.694 56.287 -0.153 0.000 0.929 314 K CB -0.411 31.908 32.500 -0.301 0.000 0.715 314 K HN 0.759 nan 8.250 nan 0.000 0.451 315 H N -0.031 119.144 119.070 0.176 0.000 2.395 315 H HA -0.103 4.451 4.556 -0.004 0.000 0.299 315 H C 2.123 177.607 175.328 0.261 0.000 1.070 315 H CA 1.114 57.346 56.048 0.307 0.000 1.356 315 H CB -0.284 29.772 29.762 0.490 0.000 1.401 315 H HN 0.171 nan 8.280 nan 0.000 0.524 316 L N 1.799 123.181 121.223 0.265 0.000 2.042 316 L HA -0.148 4.189 4.340 -0.004 0.000 0.210 316 L C 2.033 178.938 176.870 0.059 0.000 1.076 316 L CA 1.626 56.524 54.840 0.096 0.000 0.749 316 L CB -0.497 41.601 42.059 0.064 0.000 0.893 316 L HN 0.128 nan 8.230 nan 0.000 0.432 317 E N -0.559 119.665 120.200 0.040 0.000 2.072 317 E HA -0.190 4.157 4.350 -0.004 0.000 0.191 317 E C 2.223 178.792 176.600 -0.051 0.000 0.985 317 E CA 1.108 57.508 56.400 -0.000 0.000 0.801 317 E CB -0.346 29.342 29.700 -0.019 0.000 0.750 317 E HN 0.644 nan 8.360 nan 0.000 0.452 318 A N 1.257 123.999 122.820 -0.131 0.000 1.917 318 A HA -0.213 4.105 4.320 -0.004 0.000 0.219 318 A C 2.189 179.630 177.584 -0.238 0.000 1.182 318 A CA 1.381 53.196 52.037 -0.369 0.000 0.633 318 A CB -0.611 17.853 19.000 -0.893 0.000 0.819 318 A HN 0.260 nan 8.150 nan 0.000 0.448 319 L N -0.586 120.658 121.223 0.036 0.000 2.141 319 L HA -0.070 4.268 4.340 -0.004 0.000 0.209 319 L C 2.403 179.355 176.870 0.137 0.000 1.094 319 L CA 1.646 56.616 54.840 0.217 0.000 0.763 319 L CB -0.375 41.828 42.059 0.241 0.000 0.908 319 L HN 0.308 nan 8.230 nan 0.000 0.437 320 R N -0.675 119.875 120.500 0.082 0.000 2.075 320 R HA -0.071 4.266 4.340 -0.004 0.000 0.226 320 R C 2.264 178.603 176.300 0.065 0.000 1.114 320 R CA 0.896 57.056 56.100 0.099 0.000 0.972 320 R CB -0.281 30.073 30.300 0.091 0.000 0.869 320 R HN 0.321 nan 8.270 nan 0.000 0.437 321 K N 0.965 121.372 120.400 0.011 0.000 2.113 321 K HA -0.226 4.092 4.320 -0.004 0.000 0.208 321 K C 2.001 178.592 176.600 -0.014 0.000 1.047 321 K CA 1.480 57.755 56.287 -0.021 0.000 0.928 321 K CB -0.008 32.454 32.500 -0.064 0.000 0.716 321 K HN 0.237 nan 8.250 nan 0.000 0.446 322 E N 0.556 120.772 120.200 0.026 0.000 2.047 322 E HA -0.156 4.192 4.350 -0.004 0.000 0.191 322 E C 2.007 178.710 176.600 0.171 0.000 0.987 322 E CA 0.970 57.420 56.400 0.084 0.000 0.799 322 E CB 0.014 29.824 29.700 0.184 0.000 0.752 322 E HN 0.241 nan 8.360 nan 0.000 0.449 323 I N 1.113 121.837 120.570 0.257 0.000 2.315 323 I HA -0.194 3.974 4.170 -0.004 0.000 0.248 323 I C 2.577 178.853 176.117 0.264 0.000 1.117 323 I CA 0.804 62.332 61.300 0.381 0.000 1.404 323 I CB -0.270 37.906 38.000 0.293 0.000 1.071 323 I HN 0.167 nan 8.210 nan 0.000 0.419 324 E N 1.300 121.573 120.200 0.122 0.000 2.267 324 E HA -0.243 4.105 4.350 -0.004 0.000 0.197 324 E C 1.454 178.054 176.600 0.000 0.000 0.998 324 E CA 1.157 57.596 56.400 0.064 0.000 0.830 324 E CB 0.034 29.753 29.700 0.031 0.000 0.751 324 E HN 0.564 nan 8.360 nan 0.000 0.491 325 E N -0.803 119.324 120.200 -0.122 0.000 2.476 325 E HA 0.019 4.366 4.350 -0.004 0.000 0.191 325 E C -0.445 175.942 176.600 -0.356 0.000 1.064 325 E CA -0.199 56.039 56.400 -0.271 0.000 0.866 325 E CB 0.225 29.693 29.700 -0.386 0.000 0.952 325 E HN 0.013 nan 8.360 nan 0.000 0.492 326 F N 0.614 120.590 119.950 0.043 0.000 2.483 326 F HA 0.345 4.869 4.527 -0.005 0.000 0.329 326 F C -1.748 174.079 175.800 0.044 0.000 1.064 326 F CA -2.929 55.098 58.000 0.045 0.000 0.986 326 F CB 0.341 39.373 39.000 0.054 0.000 1.218 326 F HN -0.171 nan 8.300 nan 0.000 0.484 327 P HA 0.181 nan 4.420 nan 0.000 0.272 327 P C 0.054 177.444 177.300 0.150 0.000 1.254 327 P CA -0.090 63.109 63.100 0.164 0.000 0.795 327 P CB 0.455 32.236 31.700 0.136 0.000 1.022 328 A N -0.270 122.614 122.820 0.105 0.000 1.902 328 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 328 A C 1.104 178.736 177.584 0.080 0.000 1.181 328 A CA 1.463 53.554 52.037 0.089 0.000 0.623 328 A CB -0.893 18.149 19.000 0.070 0.000 0.818 328 A HN 0.526 nan 8.150 nan 0.000 0.443 329 Q N 0.554 120.399 119.800 0.075 0.000 2.406 329 Q HA 0.541 4.878 4.340 -0.004 0.000 0.242 329 Q C -0.499 175.535 176.000 0.057 0.000 1.036 329 Q CA 0.112 55.953 55.803 0.064 0.000 0.904 329 Q CB 0.469 29.244 28.738 0.060 0.000 1.244 329 Q HN 0.544 nan 8.270 nan 0.000 0.478 330 L N 2.125 123.366 121.223 0.030 0.000 2.476 330 L HA 0.334 4.671 4.340 -0.004 0.000 0.255 330 L C 0.871 177.749 176.870 0.013 0.000 1.218 330 L CA -0.166 54.663 54.840 -0.018 0.000 0.819 330 L CB 0.435 42.438 42.059 -0.094 0.000 1.119 330 L HN 0.722 nan 8.230 nan 0.000 0.485 331 N N -1.693 117.007 118.700 0.001 0.000 2.774 331 N HA 0.099 4.837 4.740 -0.004 0.000 0.264 331 N C 0.476 176.034 175.510 0.079 0.000 1.415 331 N CA -0.811 52.280 53.050 0.068 0.000 0.815 331 N CB 1.054 39.598 38.487 0.094 0.000 1.514 331 N HN 0.519 nan 8.380 nan 0.000 0.523 332 Y N 1.439 121.762 120.300 0.038 0.000 2.069 332 Y HA -0.273 4.275 4.550 -0.004 0.000 0.278 332 Y C 1.501 177.431 175.900 0.051 0.000 1.175 332 Y CA 2.474 60.610 58.100 0.060 0.000 1.134 332 Y CB -0.793 37.711 38.460 0.073 0.000 0.965 332 Y HN 0.695 nan 8.280 nan 0.000 0.498 333 N N 0.068 118.672 118.700 -0.160 0.000 2.120 333 N HA -0.206 4.531 4.740 -0.004 0.000 0.188 333 N C 1.368 176.789 175.510 -0.147 0.000 1.024 333 N CA 1.222 54.143 53.050 -0.216 0.000 0.852 333 N CB -0.295 38.191 38.487 -0.001 0.000 1.003 333 N HN 0.384 nan 8.380 nan 0.000 0.424 334 N N 0.608 119.251 118.700 -0.094 0.000 2.036 334 N HA -0.159 4.579 4.740 -0.004 0.000 0.195 334 N C 1.890 177.227 175.510 -0.288 0.000 1.037 334 N CA 1.310 54.250 53.050 -0.184 0.000 0.855 334 N CB -0.768 37.465 38.487 -0.423 0.000 1.033 334 N HN 0.246 nan 8.380 nan 0.000 0.423 335 V N -0.378 119.381 119.914 -0.258 0.000 2.725 335 V HA 0.042 4.160 4.120 -0.004 0.000 0.247 335 V C 2.010 178.028 176.094 -0.127 0.000 1.058 335 V CA 0.674 62.861 62.300 -0.188 0.000 1.080 335 V CB -0.099 31.639 31.823 -0.142 0.000 0.713 335 V HN 0.014 nan 8.190 nan 0.000 0.465 336 M N 0.871 120.347 119.600 -0.206 0.000 2.074 336 M HA -0.034 4.443 4.480 -0.004 0.000 0.259 336 M C 1.841 178.065 176.300 -0.127 0.000 1.079 336 M CA 2.208 57.386 55.300 -0.202 0.000 1.119 336 M CB -1.249 31.055 32.600 -0.494 0.000 1.297 336 M HN 0.434 nan 8.290 nan 0.000 0.416 337 D N -0.869 119.446 120.400 -0.142 0.000 2.367 337 D HA 0.025 4.662 4.640 -0.004 0.000 0.207 337 D C 0.772 177.081 176.300 0.015 0.000 1.034 337 D CA 0.464 54.430 54.000 -0.057 0.000 0.861 337 D CB 0.116 40.880 40.800 -0.060 0.000 0.943 337 D HN 0.473 nan 8.370 nan 0.000 0.515 338 E N -0.333 119.901 120.200 0.057 0.000 2.624 338 E HA 0.272 4.619 4.350 -0.004 0.000 0.210 338 E C 0.275 177.037 176.600 0.270 0.000 0.997 338 E CA -0.038 56.472 56.400 0.183 0.000 0.999 338 E CB 0.777 30.665 29.700 0.315 0.000 1.040 338 E HN 0.027 nan 8.360 nan 0.000 0.469 339 M N 1.505 121.201 119.600 0.159 0.000 2.952 339 M HA 0.197 4.674 4.480 -0.004 0.000 0.259 339 M C -2.130 174.250 176.300 0.132 0.000 1.306 339 M CA -1.368 54.040 55.300 0.179 0.000 0.626 339 M CB 1.175 33.840 32.600 0.109 0.000 1.423 339 M HN -0.113 nan 8.290 nan 0.000 0.459 340 P HA -0.103 nan 4.420 nan 0.000 0.223 340 P C 1.166 178.539 177.300 0.122 0.000 1.151 340 P CA 1.087 64.245 63.100 0.097 0.000 0.787 340 P CB 0.122 31.876 31.700 0.089 0.000 0.788 341 F N 1.419 121.392 119.950 0.037 0.000 2.219 341 F HA 0.150 4.674 4.527 -0.005 0.000 0.294 341 F C 2.434 178.261 175.800 0.046 0.000 1.086 341 F CA 1.098 59.115 58.000 0.029 0.000 1.330 341 F CB -0.763 38.263 39.000 0.043 0.000 1.047 341 F HN -0.118 nan 8.300 nan 0.000 0.495 342 A N -0.042 122.853 122.820 0.125 0.000 1.940 342 A HA -0.263 4.054 4.320 -0.004 0.000 0.219 342 A C 2.092 179.666 177.584 -0.017 0.000 1.176 342 A CA 1.948 54.019 52.037 0.057 0.000 0.631 342 A CB -0.981 18.095 19.000 0.126 0.000 0.814 342 A HN 0.535 nan 8.150 nan 0.000 0.446 343 E N -0.317 119.877 120.200 -0.008 0.000 2.150 343 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 343 E C 2.139 178.686 176.600 -0.088 0.000 0.985 343 E CA 1.140 57.530 56.400 -0.017 0.000 0.814 343 E CB -0.129 29.570 29.700 -0.002 0.000 0.752 343 E HN 0.586 nan 8.360 nan 0.000 0.466 344 R N -0.526 119.860 120.500 -0.190 0.000 2.092 344 R HA -0.065 4.273 4.340 -0.004 0.000 0.231 344 R C 2.415 178.494 176.300 -0.368 0.000 1.119 344 R CA 1.384 57.300 56.100 -0.308 0.000 0.970 344 R CB -0.333 29.729 30.300 -0.397 0.000 0.864 344 R HN 0.334 nan 8.270 nan 0.000 0.440 345 C N -0.285 118.793 119.300 -0.370 0.000 2.440 345 C HA -0.008 4.450 4.460 -0.004 0.000 0.278 345 C C 2.823 177.896 174.990 0.138 0.000 1.295 345 C CA 0.671 59.624 59.018 -0.109 0.000 1.738 345 C CB -0.846 26.918 27.740 0.040 0.000 1.987 345 C HN 0.582 nan 8.230 nan 0.000 0.492 346 A N 0.587 123.456 122.820 0.080 0.000 1.854 346 A HA -0.142 4.176 4.320 -0.004 0.000 0.214 346 A C 2.235 179.897 177.584 0.130 0.000 1.192 346 A CA 1.301 53.426 52.037 0.146 0.000 0.611 346 A CB -0.570 18.513 19.000 0.139 0.000 0.832 346 A HN 0.592 nan 8.150 nan 0.000 0.442 347 R N -0.720 119.810 120.500 0.050 0.000 2.091 347 R HA -0.190 4.148 4.340 -0.004 0.000 0.238 347 R C 2.226 178.476 176.300 -0.082 0.000 1.136 347 R CA 1.725 57.811 56.100 -0.023 0.000 0.959 347 R CB -0.196 29.973 30.300 -0.219 0.000 0.856 347 R HN 0.614 nan 8.270 nan 0.000 0.437 348 E N 0.055 120.155 120.200 -0.167 0.000 2.204 348 E HA -0.077 4.270 4.350 -0.004 0.000 0.194 348 E C 1.564 178.156 176.600 -0.014 0.000 0.989 348 E CA 1.372 57.616 56.400 -0.259 0.000 0.824 348 E CB 0.048 29.357 29.700 -0.651 0.000 0.756 348 E HN 0.100 nan 8.360 nan 0.000 0.477 349 S N -0.225 115.619 115.700 0.240 0.000 2.368 349 S HA -0.031 4.436 4.470 -0.004 0.000 0.224 349 S C 1.878 176.495 174.600 0.029 0.000 1.029 349 S CA 1.129 59.480 58.200 0.251 0.000 0.988 349 S CB -0.224 63.185 63.200 0.349 0.000 0.838 349 S HN 0.316 nan 8.310 nan 0.000 0.462 350 I N 1.059 121.679 120.570 0.083 0.000 2.394 350 I HA -0.109 4.058 4.170 -0.004 0.000 0.251 350 I C 2.758 178.942 176.117 0.111 0.000 1.136 350 I CA 0.729 62.064 61.300 0.059 0.000 1.425 350 I CB -0.241 37.775 38.000 0.027 0.000 1.079 350 I HN 0.138 nan 8.210 nan 0.000 0.425 351 R N 1.490 122.069 120.500 0.131 0.000 2.080 351 R HA -0.179 4.159 4.340 -0.004 0.000 0.236 351 R C 2.341 178.594 176.300 -0.077 0.000 1.137 351 R CA 1.794 57.838 56.100 -0.094 0.000 0.943 351 R CB -0.496 29.634 30.300 -0.282 0.000 0.846 351 R HN 0.289 nan 8.270 nan 0.000 0.431 352 R N -0.204 120.214 120.500 -0.135 0.000 2.090 352 R HA -0.041 4.297 4.340 -0.004 0.000 0.228 352 R C -0.224 176.026 176.300 -0.083 0.000 1.110 352 R CA 1.406 57.409 56.100 -0.161 0.000 0.973 352 R CB 0.273 30.483 30.300 -0.150 0.000 0.869 352 R HN 0.131 nan 8.270 nan 0.000 0.440 353 D N 1.144 121.430 120.400 -0.191 0.000 2.621 353 D HA 0.196 4.834 4.640 -0.004 0.000 0.274 353 D C -2.628 173.628 176.300 -0.073 0.000 1.215 353 D CA -1.248 52.624 54.000 -0.214 0.000 0.810 353 D CB 1.789 42.130 40.800 -0.765 0.000 1.248 353 D HN 0.192 nan 8.370 nan 0.000 0.517 354 P HA 0.139 nan 4.420 nan 0.000 0.271 354 P C -2.093 175.225 177.300 0.030 0.000 1.220 354 P CA -0.984 62.100 63.100 -0.026 0.000 0.768 354 P CB 1.217 32.818 31.700 -0.165 0.000 0.848 355 P HA 0.001 nan 4.420 nan 0.000 0.219 355 P C 0.170 177.506 177.300 0.059 0.000 1.150 355 P CA 1.292 64.442 63.100 0.083 0.000 0.814 355 P CB 0.202 31.944 31.700 0.070 0.000 0.787 356 L N -0.336 120.900 121.223 0.021 0.000 2.276 356 L HA 0.255 4.592 4.340 -0.004 0.000 0.286 356 L C 1.322 178.190 176.870 -0.003 0.000 1.024 356 L CA -0.467 54.390 54.840 0.027 0.000 0.826 356 L CB 1.205 43.286 42.059 0.037 0.000 1.211 356 L HN -0.153 nan 8.230 nan 0.000 0.422 357 L N 2.878 124.116 121.223 0.025 0.000 2.179 357 L HA 0.141 4.478 4.340 -0.004 0.000 0.208 357 L C 0.637 177.499 176.870 -0.013 0.000 1.096 357 L CA 1.026 55.864 54.840 -0.004 0.000 0.779 357 L CB -0.046 42.029 42.059 0.027 0.000 0.922 357 L HN 0.575 nan 8.230 nan 0.000 0.443 358 M N 1.041 120.662 119.600 0.035 0.000 2.164 358 M HA 0.362 4.839 4.480 -0.004 0.000 0.260 358 M C -1.427 174.922 176.300 0.081 0.000 0.974 358 M CA -0.114 55.213 55.300 0.046 0.000 1.020 358 M CB 2.481 35.157 32.600 0.126 0.000 1.903 358 M HN -0.024 nan 8.290 nan 0.000 0.469 359 L N 4.023 125.275 121.223 0.047 0.000 2.334 359 L HA 0.663 5.000 4.340 -0.004 0.000 0.277 359 L C -0.260 176.725 176.870 0.192 0.000 1.075 359 L CA -0.244 54.713 54.840 0.196 0.000 0.804 359 L CB 1.371 43.555 42.059 0.209 0.000 1.174 359 L HN 0.669 nan 8.230 nan 0.000 0.438 360 M N 3.046 122.860 119.600 0.357 0.000 2.550 360 M HA 0.605 5.082 4.480 -0.004 0.000 0.292 360 M C -1.070 175.232 176.300 0.004 0.000 1.221 360 M CA -0.795 54.631 55.300 0.210 0.000 0.873 360 M CB 2.903 35.585 32.600 0.137 0.000 1.727 360 M HN 0.461 nan 8.290 nan 0.000 0.459 361 R N 1.225 121.724 120.500 -0.001 0.000 2.698 361 R HA 0.487 4.824 4.340 -0.004 0.000 0.275 361 R C -1.389 174.849 176.300 -0.103 0.000 1.001 361 R CA -1.067 54.923 56.100 -0.183 0.000 0.896 361 R CB 2.228 32.358 30.300 -0.283 0.000 1.218 361 R HN 0.518 nan 8.270 nan 0.000 0.462 362 K N 1.028 121.358 120.400 -0.116 0.000 2.276 362 K HA 0.226 4.543 4.320 -0.004 0.000 0.283 362 K C -0.579 175.991 176.600 -0.049 0.000 1.044 362 K CA -0.279 55.972 56.287 -0.060 0.000 0.944 362 K CB 0.953 33.425 32.500 -0.046 0.000 1.012 362 K HN 0.336 nan 8.250 nan 0.000 0.472 363 V N 7.001 126.897 119.914 -0.029 0.000 2.408 363 V HA 0.070 4.188 4.120 -0.004 0.000 0.267 363 V C 0.921 177.007 176.094 -0.013 0.000 1.047 363 V CA -0.256 62.028 62.300 -0.026 0.000 0.937 363 V CB 1.074 32.890 31.823 -0.013 0.000 0.999 363 V HN 0.885 nan 8.190 nan 0.000 0.472 364 M N 3.280 122.872 119.600 -0.015 0.000 2.516 364 M HA 0.367 4.845 4.480 -0.004 0.000 0.259 364 M C 0.616 176.916 176.300 -0.001 0.000 1.146 364 M CA 0.564 55.865 55.300 0.002 0.000 1.122 364 M CB 0.202 32.809 32.600 0.012 0.000 1.341 364 M HN 0.702 nan 8.290 nan 0.000 0.478 365 A N 0.132 122.946 122.820 -0.010 0.000 2.515 365 A HA 0.534 4.851 4.320 -0.004 0.000 0.298 365 A C -1.206 176.375 177.584 -0.004 0.000 1.059 365 A CA -0.842 51.191 52.037 -0.006 0.000 0.698 365 A CB 0.930 19.923 19.000 -0.011 0.000 1.289 365 A HN 0.138 nan 8.150 nan 0.000 0.404 366 D N 1.016 121.417 120.400 0.003 0.000 2.533 366 D HA 0.319 4.956 4.640 -0.004 0.000 0.236 366 D C 0.351 176.657 176.300 0.009 0.000 1.137 366 D CA 0.973 54.979 54.000 0.009 0.000 0.867 366 D CB 0.706 41.514 40.800 0.014 0.000 1.170 366 D HN 0.841 nan 8.370 nan 0.000 0.474 367 V N -1.877 118.046 119.914 0.015 0.000 2.735 367 V HA 0.823 4.940 4.120 -0.004 0.000 0.310 367 V C -0.002 176.115 176.094 0.039 0.000 1.061 367 V CA -1.184 61.127 62.300 0.019 0.000 0.913 367 V CB 1.179 33.008 31.823 0.010 0.000 1.005 367 V HN 0.455 nan 8.190 nan 0.000 0.428 368 K N 2.193 122.619 120.400 0.043 0.000 2.205 368 K HA 0.763 5.080 4.320 -0.004 0.000 0.279 368 K C -0.555 176.089 176.600 0.073 0.000 1.027 368 K CA -0.145 56.178 56.287 0.060 0.000 0.932 368 K CB 1.410 33.937 32.500 0.046 0.000 1.032 368 K HN 1.396 nan 8.250 nan 0.000 0.466 369 V N 2.503 122.480 119.914 0.105 0.000 2.380 369 V HA 0.606 4.723 4.120 -0.004 0.000 0.272 369 V C 1.075 177.250 176.094 0.134 0.000 1.011 369 V CA 0.003 62.375 62.300 0.119 0.000 0.826 369 V CB -0.147 31.749 31.823 0.123 0.000 1.040 369 V HN 1.682 nan 8.190 nan 0.000 0.441 370 G N 4.832 113.685 108.800 0.088 0.000 2.536 370 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.280 370 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.280 370 G C 0.293 175.189 174.900 -0.007 0.000 1.152 370 G CA 0.181 45.306 45.100 0.043 0.000 0.970 370 G HN 1.497 nan 8.290 nan 0.000 0.549 371 S N -0.029 115.608 115.700 -0.105 0.000 2.610 371 S HA 0.714 5.182 4.470 -0.004 0.000 0.273 371 S C -0.553 173.926 174.600 -0.203 0.000 1.274 371 S CA 0.466 58.548 58.200 -0.196 0.000 1.023 371 S CB 1.850 64.849 63.200 -0.335 0.000 0.962 371 S HN 1.993 nan 8.310 nan 0.000 0.523 372 Y N -2.237 118.078 120.300 0.025 0.000 2.586 372 Y HA -0.082 4.465 4.550 -0.004 0.000 0.043 372 Y C -0.866 175.048 175.900 0.023 0.000 1.812 372 Y CA -0.772 57.344 58.100 0.027 0.000 1.370 372 Y CB -1.250 37.230 38.460 0.033 0.000 2.022 372 Y HN 0.714 nan 8.280 nan 0.000 0.263 373 V N 4.367 124.401 119.914 0.201 0.000 2.384 373 V HA 0.608 4.726 4.120 -0.004 0.000 0.287 373 V C -0.478 175.659 176.094 0.073 0.000 1.020 373 V CA -0.982 61.383 62.300 0.107 0.000 0.850 373 V CB 1.848 33.716 31.823 0.076 0.000 0.987 373 V HN 0.522 nan 8.190 nan 0.000 0.436 374 V N 8.780 128.726 119.914 0.052 0.000 2.385 374 V HA 0.314 4.432 4.120 -0.004 0.000 0.269 374 V C -1.856 174.248 176.094 0.016 0.000 1.043 374 V CA -1.522 60.791 62.300 0.021 0.000 0.906 374 V CB 1.181 33.014 31.823 0.016 0.000 0.995 374 V HN 0.722 nan 8.190 nan 0.000 0.467 375 P HA 0.166 nan 4.420 nan 0.000 0.276 375 P C -0.453 176.851 177.300 0.007 0.000 1.244 375 P CA -0.755 62.351 63.100 0.011 0.000 0.801 375 P CB 0.942 32.647 31.700 0.009 0.000 1.006 376 K N 0.768 121.172 120.400 0.007 0.000 2.472 376 K HA 0.176 4.494 4.320 -0.004 0.000 0.280 376 K C 1.133 177.736 176.600 0.005 0.000 1.028 376 K CA 1.206 57.496 56.287 0.005 0.000 1.045 376 K CB -0.827 31.677 32.500 0.006 0.000 0.902 376 K HN 0.809 nan 8.250 nan 0.000 0.478 377 G N 3.144 111.947 108.800 0.004 0.000 2.232 377 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.226 377 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.226 377 G C -0.210 174.694 174.900 0.008 0.000 0.996 377 G CA 0.081 45.185 45.100 0.006 0.000 0.626 377 G HN 0.725 nan 8.290 nan 0.000 0.509 378 D N 0.486 120.889 120.400 0.006 0.000 2.419 378 D HA 0.401 5.039 4.640 -0.004 0.000 0.236 378 D C 1.086 177.392 176.300 0.009 0.000 1.165 378 D CA 0.274 54.278 54.000 0.007 0.000 0.882 378 D CB 0.515 41.314 40.800 -0.001 0.000 1.201 378 D HN 0.367 nan 8.370 nan 0.000 0.443 379 I N 2.214 122.798 120.570 0.022 0.000 2.371 379 I HA 0.215 4.382 4.170 -0.004 0.000 0.290 379 I C 0.224 176.354 176.117 0.022 0.000 1.028 379 I CA -0.368 60.948 61.300 0.026 0.000 1.345 379 I CB 0.796 38.836 38.000 0.066 0.000 1.407 379 I HN 0.190 nan 8.210 nan 0.000 0.501 380 I N 6.308 126.901 120.570 0.039 0.000 2.441 380 I HA 0.707 4.874 4.170 -0.004 0.000 0.295 380 I C -0.464 175.743 176.117 0.149 0.000 0.994 380 I CA -0.223 61.119 61.300 0.070 0.000 1.144 380 I CB 1.234 39.291 38.000 0.094 0.000 1.314 380 I HN 0.684 nan 8.210 nan 0.000 0.445 381 A N 6.411 129.231 122.820 0.000 0.000 2.435 381 A HA 0.684 5.002 4.320 -0.004 0.000 0.304 381 A C -1.611 175.679 177.584 -0.490 0.000 1.064 381 A CA -0.489 51.455 52.037 -0.156 0.000 0.727 381 A CB 1.589 20.529 19.000 -0.101 0.000 1.284 381 A HN 0.776 nan 8.150 nan 0.000 0.415 382 C N 1.498 120.266 119.300 -0.886 0.000 2.431 382 C HA 0.798 5.255 4.460 -0.004 0.000 0.321 382 C C 0.107 174.810 174.990 -0.479 0.000 1.202 382 C CA -0.222 58.288 59.018 -0.847 0.000 1.398 382 C CB 0.467 27.237 27.740 -1.617 0.000 2.047 382 C HN 1.024 nan 8.230 nan 0.000 0.465 383 S N 6.237 121.782 115.700 -0.258 0.000 2.474 383 S HA 0.505 4.972 4.470 -0.004 0.000 0.321 383 S C -1.776 172.727 174.600 -0.163 0.000 1.080 383 S CA -1.118 56.991 58.200 -0.152 0.000 1.106 383 S CB 1.402 64.563 63.200 -0.065 0.000 0.984 383 S HN 0.697 nan 8.310 nan 0.000 0.464 384 P HA -0.085 nan 4.420 nan 0.000 0.217 384 P C 1.601 178.555 177.300 -0.577 0.000 1.150 384 P CA 0.372 63.158 63.100 -0.524 0.000 0.832 384 P CB 0.099 31.487 31.700 -0.520 0.000 0.787 385 L N -0.581 120.476 121.223 -0.276 0.000 1.990 385 L HA -0.193 4.145 4.340 -0.004 0.000 0.213 385 L C 2.189 179.065 176.870 0.009 0.000 1.072 385 L CA 1.923 56.686 54.840 -0.128 0.000 0.755 385 L CB -1.587 40.381 42.059 -0.151 0.000 0.889 385 L HN -0.105 nan 8.230 nan 0.000 0.432 386 L N -1.320 119.893 121.223 -0.016 0.000 2.027 386 L HA -0.156 4.181 4.340 -0.004 0.000 0.206 386 L C 2.480 179.457 176.870 0.179 0.000 1.074 386 L CA 2.089 56.969 54.840 0.068 0.000 0.745 386 L CB -0.699 41.397 42.059 0.062 0.000 0.898 386 L HN 0.301 nan 8.230 nan 0.000 0.433 387 S N -1.294 114.514 115.700 0.179 0.000 2.368 387 S HA -0.186 4.282 4.470 -0.004 0.000 0.225 387 S C 1.682 176.561 174.600 0.465 0.000 1.030 387 S CA 1.303 59.705 58.200 0.335 0.000 0.999 387 S CB -0.760 62.717 63.200 0.461 0.000 0.844 387 S HN 0.649 nan 8.310 nan 0.000 0.459 388 H N -0.750 118.396 119.070 0.126 0.000 2.563 388 H HA 0.053 4.606 4.556 -0.004 0.000 0.272 388 H C 0.681 175.836 175.328 -0.288 0.000 1.005 388 H CA 0.579 56.479 56.048 -0.247 0.000 1.171 388 H CB 0.114 29.632 29.762 -0.405 0.000 1.351 388 H HN 0.449 nan 8.280 nan 0.000 0.602 389 H N -0.944 118.235 119.070 0.181 0.000 2.916 389 H HA 0.053 4.607 4.556 -0.004 0.000 0.262 389 H C -0.048 175.371 175.328 0.153 0.000 1.178 389 H CA -0.375 55.753 56.048 0.133 0.000 1.090 389 H CB 0.671 30.468 29.762 0.057 0.000 1.657 389 H HN 0.215 nan 8.280 nan 0.000 0.601 390 D N 1.085 121.655 120.400 0.282 0.000 2.383 390 D HA -0.050 4.588 4.640 -0.004 0.000 0.252 390 D C 0.660 177.056 176.300 0.159 0.000 1.166 390 D CA 0.270 54.383 54.000 0.189 0.000 0.879 390 D CB 1.158 42.050 40.800 0.154 0.000 1.164 390 D HN 0.355 nan 8.370 nan 0.000 0.462 391 E N 2.345 122.609 120.200 0.107 0.000 2.150 391 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 391 E C 1.546 178.162 176.600 0.025 0.000 0.985 391 E CA 0.733 57.178 56.400 0.074 0.000 0.814 391 E CB 0.180 29.916 29.700 0.059 0.000 0.752 391 E HN 0.607 nan 8.360 nan 0.000 0.466 392 E N -0.160 120.046 120.200 0.011 0.000 2.077 392 E HA -0.217 4.130 4.350 -0.004 0.000 0.193 392 E C 1.875 178.398 176.600 -0.128 0.000 0.989 392 E CA 1.121 57.504 56.400 -0.029 0.000 0.800 392 E CB -0.045 29.661 29.700 0.009 0.000 0.746 392 E HN 0.276 nan 8.360 nan 0.000 0.452 393 A N -0.066 122.634 122.820 -0.200 0.000 1.930 393 A HA -0.006 4.311 4.320 -0.004 0.000 0.215 393 A C 0.555 177.635 177.584 -0.839 0.000 1.176 393 A CA 0.705 52.420 52.037 -0.537 0.000 0.632 393 A CB 0.098 18.759 19.000 -0.565 0.000 0.819 393 A HN 0.232 nan 8.150 nan 0.000 0.445 394 F N -0.218 119.709 119.950 -0.039 0.000 2.710 394 F HA 0.354 4.879 4.527 -0.004 0.000 0.345 394 F C -2.755 173.012 175.800 -0.055 0.000 1.362 394 F CA -3.004 54.957 58.000 -0.065 0.000 1.175 394 F CB 0.824 39.767 39.000 -0.095 0.000 1.561 394 F HN -0.086 nan 8.300 nan 0.000 0.593 395 P HA -0.087 nan 4.420 nan 0.000 0.266 395 P C 0.128 177.458 177.300 0.051 0.000 1.186 395 P CA 0.671 63.798 63.100 0.045 0.000 0.767 395 P CB 0.415 32.123 31.700 0.014 0.000 0.820 396 E N 1.382 121.609 120.200 0.044 0.000 2.210 396 E HA -0.201 4.147 4.350 -0.004 0.000 0.201 396 E C -1.223 175.390 176.600 0.022 0.000 1.339 396 E CA -0.123 56.299 56.400 0.037 0.000 0.699 396 E CB -0.721 28.997 29.700 0.029 0.000 1.126 396 E HN 0.501 nan 8.360 nan 0.000 0.355 397 P HA -0.193 nan 4.420 nan 0.000 0.218 397 P C 1.060 178.300 177.300 -0.100 0.000 1.148 397 P CA 1.051 64.100 63.100 -0.085 0.000 0.822 397 P CB 0.197 31.830 31.700 -0.113 0.000 0.784 398 R N -0.365 120.152 120.500 0.029 0.000 2.307 398 R HA 0.057 4.394 4.340 -0.004 0.000 0.199 398 R C 1.366 177.686 176.300 0.034 0.000 1.000 398 R CA 0.034 56.171 56.100 0.061 0.000 1.023 398 R CB -0.996 29.365 30.300 0.102 0.000 0.908 398 R HN 0.284 nan 8.270 nan 0.000 0.473 399 R N 0.307 120.816 120.500 0.016 0.000 2.298 399 R HA 0.003 4.340 4.340 -0.004 0.000 0.310 399 R C -0.941 175.353 176.300 -0.011 0.000 1.068 399 R CA -0.428 55.687 56.100 0.026 0.000 0.957 399 R CB 0.318 30.635 30.300 0.029 0.000 1.003 399 R HN -0.043 nan 8.270 nan 0.000 0.454 400 W N 6.106 127.269 121.300 -0.228 0.000 2.419 400 W HA 0.123 4.780 4.660 -0.004 0.000 0.312 400 W C -0.813 175.537 176.519 -0.281 0.000 1.323 400 W CA 0.009 57.121 57.345 -0.387 0.000 1.293 400 W CB 0.696 29.713 29.460 -0.740 0.000 1.324 400 W HN 0.483 nan 8.180 nan 0.000 0.512 401 D N 8.861 128.814 120.400 -0.745 0.000 2.330 401 D HA 0.183 4.821 4.640 -0.004 0.000 0.249 401 D C -1.727 174.033 176.300 -0.900 0.000 1.306 401 D CA -1.885 51.709 54.000 -0.677 0.000 0.956 401 D CB 1.866 42.504 40.800 -0.270 0.000 1.261 401 D HN 0.137 nan 8.370 nan 0.000 0.544 402 P HA -0.077 nan 4.420 nan 0.000 0.225 402 P C 0.940 177.937 177.300 -0.505 0.000 1.148 402 P CA 0.646 63.134 63.100 -1.020 0.000 0.779 402 P CB 0.735 31.676 31.700 -1.265 0.000 0.780 403 E N 0.001 120.028 120.200 -0.289 0.000 2.358 403 E HA -0.066 4.282 4.350 -0.004 0.000 0.195 403 E C 1.214 177.754 176.600 -0.100 0.000 1.010 403 E CA 0.051 56.411 56.400 -0.067 0.000 0.856 403 E CB -0.313 29.423 29.700 0.060 0.000 0.795 403 E HN 0.332 nan 8.360 nan 0.000 0.504 404 R N 0.167 120.571 120.500 -0.159 0.000 2.801 404 R HA 0.231 4.569 4.340 -0.004 0.000 0.273 404 R C -0.508 175.736 176.300 -0.095 0.000 1.080 404 R CA -0.052 55.984 56.100 -0.107 0.000 1.197 404 R CB 0.546 30.789 30.300 -0.095 0.000 1.109 404 R HN -0.229 nan 8.270 nan 0.000 0.535 405 D N -0.352 120.011 120.400 -0.061 0.000 2.596 405 D HA 0.087 4.724 4.640 -0.004 0.000 0.234 405 D C -0.961 175.284 176.300 -0.092 0.000 1.181 405 D CA -0.625 53.337 54.000 -0.064 0.000 0.856 405 D CB 1.771 42.528 40.800 -0.072 0.000 1.498 405 D HN 0.700 nan 8.370 nan 0.000 0.446 406 E N 0.671 120.803 120.200 -0.113 0.000 2.414 406 E HA 0.064 4.411 4.350 -0.004 0.000 0.263 406 E C 0.107 176.531 176.600 -0.294 0.000 1.000 406 E CA -0.090 56.096 56.400 -0.356 0.000 0.914 406 E CB 1.057 30.633 29.700 -0.207 0.000 0.948 406 E HN 0.062 nan 8.360 nan 0.000 0.444 407 K N 2.099 122.267 120.400 -0.388 0.000 2.354 407 K HA 0.164 4.482 4.320 -0.004 0.000 0.194 407 K C -0.007 176.471 176.600 -0.202 0.000 1.038 407 K CA 0.015 56.162 56.287 -0.234 0.000 1.052 407 K CB 0.709 33.087 32.500 -0.203 0.000 0.861 407 K HN 0.361 nan 8.250 nan 0.000 0.535 408 V N 2.620 122.364 119.914 -0.282 0.000 2.435 408 V HA 0.262 4.380 4.120 -0.004 0.000 0.290 408 V C 0.306 176.297 176.094 -0.173 0.000 1.030 408 V CA -0.860 61.300 62.300 -0.234 0.000 0.881 408 V CB 1.032 32.621 31.823 -0.390 0.000 0.983 408 V HN 0.323 nan 8.190 nan 0.000 0.445 409 E N 2.606 122.753 120.200 -0.087 0.000 2.481 409 E HA 0.372 4.720 4.350 -0.004 0.000 0.263 409 E C 1.443 178.042 176.600 -0.003 0.000 0.992 409 E CA 0.347 56.730 56.400 -0.029 0.000 0.938 409 E CB -0.065 29.639 29.700 0.006 0.000 0.933 409 E HN 2.155 nan 8.360 nan 0.000 0.453 410 G N 0.459 109.300 108.800 0.068 0.000 2.166 410 G HA2 -0.042 3.915 3.960 -0.004 0.000 0.260 410 G HA3 -0.042 3.915 3.960 -0.004 0.000 0.260 410 G C 1.276 176.342 174.900 0.277 0.000 0.986 410 G CA 1.386 46.585 45.100 0.165 0.000 0.683 410 G HN 1.879 nan 8.290 nan 0.000 0.527 411 A N -0.567 122.367 122.820 0.190 0.000 1.968 411 A HA 0.469 4.787 4.320 -0.004 0.000 0.217 411 A C 1.047 179.006 177.584 0.624 0.000 1.169 411 A CA 1.191 53.412 52.037 0.305 0.000 0.638 411 A CB -0.076 18.944 19.000 0.034 0.000 0.812 411 A HN 1.340 nan 8.150 nan 0.000 0.446 412 F N 1.393 121.569 119.950 0.376 0.000 2.472 412 F HA 0.441 4.965 4.527 -0.004 0.000 0.364 412 F C 0.466 176.417 175.800 0.251 0.000 1.090 412 F CA -0.532 57.601 58.000 0.221 0.000 1.188 412 F CB 0.603 39.654 39.000 0.085 0.000 1.105 412 F HN 0.237 nan 8.300 nan 0.000 0.536 413 I N 3.691 124.175 120.570 -0.144 0.000 3.241 413 I HA 0.400 4.568 4.170 -0.004 0.000 0.333 413 I C 1.200 177.071 176.117 -0.409 0.000 1.534 413 I CA -0.218 60.937 61.300 -0.241 0.000 0.979 413 I CB 0.238 38.161 38.000 -0.128 0.000 1.497 413 I HN 0.678 nan 8.210 nan 0.000 0.530 414 G N 1.426 109.601 108.800 -1.042 0.000 2.448 414 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.219 414 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.219 414 G C 0.806 175.391 174.900 -0.525 0.000 1.127 414 G CA 0.867 45.531 45.100 -0.726 0.000 0.766 414 G HN 0.472 nan 8.290 nan 0.000 0.552 415 F N 1.093 120.998 119.950 -0.074 0.000 2.641 415 F HA 0.437 4.961 4.527 -0.004 0.000 0.302 415 F C 1.626 177.454 175.800 0.046 0.000 1.098 415 F CA -0.082 57.964 58.000 0.077 0.000 1.318 415 F CB 0.287 39.390 39.000 0.172 0.000 1.035 415 F HN 0.371 nan 8.300 nan 0.000 0.551 416 G N 0.967 109.820 108.800 0.088 0.000 2.642 416 G HA2 0.239 4.196 3.960 -0.004 0.000 0.231 416 G HA3 0.239 4.196 3.960 -0.004 0.000 0.231 416 G C -0.604 174.107 174.900 -0.315 0.000 1.338 416 G CA -0.387 44.718 45.100 0.007 0.000 0.883 416 G HN 1.014 nan 8.290 nan 0.000 0.570 417 A N -2.293 120.267 122.820 -0.433 0.000 2.567 417 A HA 1.081 5.398 4.320 -0.004 0.000 0.291 417 A C 1.170 178.736 177.584 -0.030 0.000 1.048 417 A CA 1.325 53.100 52.037 -0.436 0.000 0.661 417 A CB 0.576 18.999 19.000 -0.962 0.000 1.288 417 A HN 3.282 nan 8.150 nan 0.000 0.424 418 G N -0.912 107.910 108.800 0.037 0.000 2.527 418 G HA2 0.026 3.983 3.960 -0.004 0.000 0.268 418 G HA3 0.026 3.983 3.960 -0.004 0.000 0.268 418 G C 1.462 176.396 174.900 0.056 0.000 1.175 418 G CA 1.863 47.029 45.100 0.109 0.000 0.962 418 G HN 2.389 nan 8.290 nan 0.000 0.560 419 V N -1.428 118.483 119.914 -0.005 0.000 2.626 419 V HA 0.053 4.171 4.120 -0.004 0.000 0.252 419 V C 1.730 177.645 176.094 -0.298 0.000 1.067 419 V CA 2.702 64.880 62.300 -0.204 0.000 1.081 419 V CB -0.508 31.091 31.823 -0.372 0.000 0.686 419 V HN 0.805 nan 8.190 nan 0.000 0.468 420 H N 0.919 120.086 119.070 0.163 0.000 2.486 420 H HA 0.323 4.877 4.556 -0.004 0.000 0.284 420 H C 0.558 176.019 175.328 0.221 0.000 1.103 420 H CA -0.225 55.947 56.048 0.206 0.000 1.089 420 H CB 0.070 29.982 29.762 0.250 0.000 1.603 420 H HN 0.713 nan 8.280 nan 0.000 0.557 421 K N 0.159 120.696 120.400 0.228 0.000 2.518 421 K HA 0.014 4.332 4.320 -0.004 0.000 0.276 421 K C 0.236 176.964 176.600 0.213 0.000 0.974 421 K CA -0.237 56.160 56.287 0.183 0.000 0.986 421 K CB 0.468 33.026 32.500 0.096 0.000 0.901 421 K HN 0.028 nan 8.250 nan 0.000 0.497 422 C N 4.352 123.797 119.300 0.240 0.000 2.634 422 C HA 0.139 4.597 4.460 -0.004 0.000 0.418 422 C C 1.548 176.639 174.990 0.170 0.000 1.373 422 C CA -0.425 58.746 59.018 0.254 0.000 1.756 422 C CB -1.519 26.440 27.740 0.365 0.000 2.589 422 C HN 0.986 nan 8.230 nan 0.000 0.602 423 I N 3.186 123.863 120.570 0.179 0.000 3.956 423 I HA 0.378 4.545 4.170 -0.004 0.000 0.333 423 I C 1.346 177.561 176.117 0.163 0.000 1.302 423 I CA 0.920 62.304 61.300 0.140 0.000 1.122 423 I CB -0.083 37.998 38.000 0.136 0.000 1.013 423 I HN 0.647 nan 8.210 nan 0.000 0.405 424 G N 0.695 109.618 108.800 0.206 0.000 3.228 424 G HA2 0.016 3.973 3.960 -0.004 0.000 0.245 424 G HA3 0.016 3.973 3.960 -0.004 0.000 0.245 424 G C 1.231 176.297 174.900 0.275 0.000 1.051 424 G CA 0.231 45.492 45.100 0.269 0.000 0.809 424 G HN 0.438 nan 8.290 nan 0.000 0.531 425 Q N 0.509 120.390 119.800 0.135 0.000 2.133 425 Q HA -0.226 4.112 4.340 -0.004 0.000 0.208 425 Q C 2.254 178.243 176.000 -0.019 0.000 0.991 425 Q CA 1.830 57.566 55.803 -0.111 0.000 0.867 425 Q CB -0.027 28.400 28.738 -0.519 0.000 0.911 425 Q HN 0.246 nan 8.270 nan 0.000 0.417 426 K N 0.030 120.499 120.400 0.115 0.000 2.002 426 K HA -0.133 4.185 4.320 -0.004 0.000 0.209 426 K C 1.658 178.523 176.600 0.442 0.000 1.048 426 K CA 1.593 58.041 56.287 0.268 0.000 0.930 426 K CB -0.749 31.938 32.500 0.312 0.000 0.714 426 K HN 0.279 nan 8.250 nan 0.000 0.438 427 F N 0.653 120.833 119.950 0.382 0.000 2.134 427 F HA -0.090 4.434 4.527 -0.004 0.000 0.299 427 F C 1.942 177.777 175.800 0.059 0.000 1.097 427 F CA 1.916 60.005 58.000 0.148 0.000 1.264 427 F CB -0.835 38.269 39.000 0.175 0.000 1.001 427 F HN 0.102 nan 8.300 nan 0.000 0.479 428 G N 0.705 109.578 108.800 0.122 0.000 2.459 428 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.217 428 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.217 428 G C 1.798 176.690 174.900 -0.013 0.000 1.183 428 G CA 1.133 46.248 45.100 0.025 0.000 0.776 428 G HN 0.422 nan 8.290 nan 0.000 0.552 429 L N -0.217 121.050 121.223 0.073 0.000 2.141 429 L HA 0.000 4.338 4.340 -0.004 0.000 0.209 429 L C 2.709 179.578 176.870 -0.002 0.000 1.094 429 L CA 0.320 55.201 54.840 0.068 0.000 0.763 429 L CB -0.403 41.711 42.059 0.091 0.000 0.908 429 L HN 0.223 nan 8.230 nan 0.000 0.437 430 L N -0.094 121.111 121.223 -0.029 0.000 2.079 430 L HA -0.256 4.082 4.340 -0.004 0.000 0.210 430 L C 2.496 179.259 176.870 -0.179 0.000 1.081 430 L CA 1.815 56.608 54.840 -0.079 0.000 0.752 430 L CB -0.440 41.573 42.059 -0.077 0.000 0.896 430 L HN 0.243 nan 8.230 nan 0.000 0.433 431 Q N -1.508 118.107 119.800 -0.310 0.000 2.049 431 Q HA -0.145 4.192 4.340 -0.004 0.000 0.198 431 Q C 2.201 178.104 176.000 -0.163 0.000 0.971 431 Q CA 1.775 57.395 55.803 -0.304 0.000 0.833 431 Q CB -0.194 28.281 28.738 -0.438 0.000 0.896 431 Q HN 0.438 nan 8.270 nan 0.000 0.434 432 V N 1.464 121.316 119.914 -0.103 0.000 2.231 432 V HA -0.350 3.767 4.120 -0.004 0.000 0.248 432 V C 2.050 178.144 176.094 0.000 0.000 1.054 432 V CA 2.140 64.423 62.300 -0.030 0.000 1.015 432 V CB -0.458 31.386 31.823 0.033 0.000 0.638 432 V HN 0.323 nan 8.190 nan 0.000 0.444 433 K N -0.507 119.896 120.400 0.005 0.000 2.057 433 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 433 K C 2.176 178.782 176.600 0.010 0.000 1.049 433 K CA 1.852 58.155 56.287 0.026 0.000 0.931 433 K CB -0.506 32.003 32.500 0.015 0.000 0.714 433 K HN 0.480 nan 8.250 nan 0.000 0.440 434 T N 1.595 116.128 114.554 -0.033 0.000 2.759 434 T HA -0.102 4.245 4.350 -0.004 0.000 0.269 434 T C 1.841 176.535 174.700 -0.009 0.000 1.042 434 T CA 1.102 63.180 62.100 -0.036 0.000 1.140 434 T CB -0.169 68.661 68.868 -0.064 0.000 0.864 434 T HN 0.145 nan 8.240 nan 0.000 0.455 435 I N 0.509 121.066 120.570 -0.023 0.000 2.202 435 I HA -0.098 4.070 4.170 -0.004 0.000 0.242 435 I C 2.253 178.420 176.117 0.083 0.000 1.091 435 I CA 1.072 62.364 61.300 -0.013 0.000 1.368 435 I CB -0.402 37.554 38.000 -0.072 0.000 1.058 435 I HN 0.190 nan 8.210 nan 0.000 0.410 436 L N 0.665 121.968 121.223 0.134 0.000 2.012 436 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 436 L C 2.892 179.978 176.870 0.359 0.000 1.073 436 L CA 1.550 56.565 54.840 0.292 0.000 0.748 436 L CB -0.820 41.400 42.059 0.268 0.000 0.891 436 L HN 0.253 nan 8.230 nan 0.000 0.431 437 A N -0.391 122.566 122.820 0.228 0.000 1.858 437 A HA -0.202 4.116 4.320 -0.004 0.000 0.216 437 A C 2.373 180.092 177.584 0.225 0.000 1.190 437 A CA 2.408 54.576 52.037 0.219 0.000 0.617 437 A CB -1.023 18.039 19.000 0.103 0.000 0.827 437 A HN 0.390 nan 8.150 nan 0.000 0.443 438 T N 0.289 114.939 114.554 0.161 0.000 2.746 438 T HA 0.001 4.349 4.350 -0.004 0.000 0.267 438 T C 2.199 177.049 174.700 0.249 0.000 1.039 438 T CA 1.576 63.772 62.100 0.160 0.000 1.142 438 T CB -0.445 68.476 68.868 0.090 0.000 0.866 438 T HN 0.593 nan 8.240 nan 0.000 0.444 439 A N 0.947 123.924 122.820 0.262 0.000 1.855 439 A HA 0.036 4.354 4.320 -0.004 0.000 0.215 439 A C 1.873 179.693 177.584 0.395 0.000 1.191 439 A CA 1.270 53.517 52.037 0.349 0.000 0.613 439 A CB -0.936 18.168 19.000 0.173 0.000 0.829 439 A HN 0.478 nan 8.150 nan 0.000 0.442 440 F N -0.496 119.701 119.950 0.412 0.000 2.661 440 F HA 0.103 4.627 4.527 -0.004 0.000 0.298 440 F C 2.248 178.204 175.800 0.260 0.000 1.137 440 F CA 0.921 59.148 58.000 0.378 0.000 1.454 440 F CB -0.110 39.080 39.000 0.315 0.000 1.103 440 F HN 0.194 nan 8.300 nan 0.000 0.577 441 R N -0.407 120.313 120.500 0.367 0.000 2.075 441 R HA -0.099 4.238 4.340 -0.004 0.000 0.232 441 R C 1.742 178.129 176.300 0.145 0.000 1.126 441 R CA 1.820 58.062 56.100 0.235 0.000 0.963 441 R CB -0.193 30.227 30.300 0.199 0.000 0.858 441 R HN 0.084 nan 8.270 nan 0.000 0.435 442 S N -1.445 114.330 115.700 0.124 0.000 2.502 442 S HA 0.186 4.654 4.470 -0.004 0.000 0.215 442 S C -0.797 173.576 174.600 -0.378 0.000 1.009 442 S CA -0.080 58.044 58.200 -0.128 0.000 0.908 442 S CB 0.390 63.469 63.200 -0.202 0.000 0.801 442 S HN 0.197 nan 8.310 nan 0.000 0.505 443 Y N 1.040 121.350 120.300 0.016 0.000 2.545 443 Y HA 0.498 5.046 4.550 -0.003 0.000 0.348 443 Y C -0.092 175.628 175.900 -0.300 0.000 1.002 443 Y CA -1.343 56.621 58.100 -0.228 0.000 1.039 443 Y CB 1.179 39.356 38.460 -0.472 0.000 1.271 443 Y HN -0.063 nan 8.280 nan 0.000 0.467 444 D N 0.628 120.872 120.400 -0.261 0.000 2.487 444 D HA 0.554 5.191 4.640 -0.004 0.000 0.262 444 D C -1.328 174.458 176.300 -0.858 0.000 1.130 444 D CA -0.045 53.805 54.000 -0.250 0.000 1.038 444 D CB 1.585 42.366 40.800 -0.031 0.000 1.142 444 D HN 0.280 nan 8.370 nan 0.000 0.575 445 F N -0.124 119.858 119.950 0.053 0.000 2.628 445 F HA 0.236 4.762 4.527 -0.001 0.000 0.309 445 F C -0.138 175.660 175.800 -0.003 0.000 1.108 445 F CA -0.875 57.105 58.000 -0.033 0.000 0.971 445 F CB 1.943 40.886 39.000 -0.095 0.000 1.279 445 F HN 0.000 nan 8.300 nan 0.000 0.441 446 Q N 2.761 122.628 119.800 0.111 0.000 2.325 446 Q HA 0.569 4.906 4.340 -0.004 0.000 0.270 446 Q C -1.679 174.343 176.000 0.038 0.000 1.020 446 Q CA -1.118 54.713 55.803 0.048 0.000 0.785 446 Q CB 2.015 30.745 28.738 -0.012 0.000 1.259 446 Q HN 0.751 nan 8.270 nan 0.000 0.452 447 L N 5.485 126.729 121.223 0.035 0.000 2.361 447 L HA 0.196 4.534 4.340 -0.004 0.000 0.278 447 L C -0.635 176.236 176.870 0.001 0.000 1.113 447 L CA 0.494 55.347 54.840 0.022 0.000 0.849 447 L CB 0.510 42.602 42.059 0.055 0.000 1.155 447 L HN 0.810 nan 8.230 nan 0.000 0.452 448 L N 6.676 127.893 121.223 -0.011 0.000 2.821 448 L HA 0.331 4.668 4.340 -0.004 0.000 0.239 448 L C 0.405 177.269 176.870 -0.010 0.000 1.391 448 L CA 0.085 54.914 54.840 -0.018 0.000 1.231 448 L CB -0.828 41.213 42.059 -0.029 0.000 1.598 448 L HN 0.663 nan 8.230 nan 0.000 0.428 449 R N -1.084 119.418 120.500 0.003 0.000 3.197 449 R HA 0.031 4.369 4.340 -0.004 0.000 0.261 449 R C -0.445 175.882 176.300 0.044 0.000 1.015 449 R CA -0.621 55.489 56.100 0.017 0.000 0.949 449 R CB 1.026 31.335 30.300 0.015 0.000 1.256 449 R HN -0.009 nan 8.270 nan 0.000 0.514 450 D N 0.918 121.351 120.400 0.055 0.000 2.117 450 D HA -0.067 4.570 4.640 -0.004 0.000 0.197 450 D C -0.179 176.240 176.300 0.199 0.000 0.987 450 D CA 1.567 55.622 54.000 0.092 0.000 0.829 450 D CB 0.404 41.251 40.800 0.078 0.000 0.961 450 D HN 0.254 nan 8.370 nan 0.000 0.460 451 E N -0.167 120.126 120.200 0.155 0.000 2.256 451 E HA 0.278 4.625 4.350 -0.004 0.000 0.267 451 E C -0.444 176.214 176.600 0.096 0.000 0.892 451 E CA -0.950 55.535 56.400 0.142 0.000 0.775 451 E CB 2.586 32.333 29.700 0.078 0.000 1.207 451 E HN -0.242 nan 8.360 nan 0.000 0.420 452 V N 4.046 123.976 119.914 0.027 0.000 2.726 452 V HA -0.091 4.026 4.120 -0.004 0.000 0.304 452 V C -1.905 174.224 176.094 0.058 0.000 1.115 452 V CA -0.188 62.117 62.300 0.008 0.000 1.264 452 V CB -0.219 31.578 31.823 -0.043 0.000 0.867 452 V HN 0.518 nan 8.190 nan 0.000 0.498 453 P HA 0.039 nan 4.420 nan 0.000 0.269 453 P C -0.523 176.849 177.300 0.121 0.000 1.211 453 P CA -0.036 63.066 63.100 0.003 0.000 0.781 453 P CB 0.338 31.941 31.700 -0.162 0.000 0.877 454 D N 2.296 122.730 120.400 0.058 0.000 2.302 454 D HA 0.152 4.790 4.640 -0.004 0.000 0.248 454 D C -2.030 174.307 176.300 0.060 0.000 1.094 454 D CA -1.066 52.975 54.000 0.069 0.000 0.897 454 D CB 0.087 40.892 40.800 0.008 0.000 1.200 454 D HN 0.240 nan 8.370 nan 0.000 0.429 455 P HA 0.051 nan 4.420 nan 0.000 0.271 455 P C -0.461 176.601 177.300 -0.397 0.000 1.218 455 P CA -0.228 62.817 63.100 -0.092 0.000 0.780 455 P CB 0.852 32.389 31.700 -0.271 0.000 0.901 456 D N 1.792 122.009 120.400 -0.304 0.000 2.427 456 D HA 0.139 4.777 4.640 -0.004 0.000 0.226 456 D C -0.047 176.142 176.300 -0.184 0.000 1.076 456 D CA -0.563 53.308 54.000 -0.215 0.000 0.849 456 D CB 0.115 40.867 40.800 -0.080 0.000 1.052 456 D HN 0.170 nan 8.370 nan 0.000 0.515 457 Y N 1.759 122.094 120.300 0.059 0.000 2.529 457 Y HA 0.015 4.562 4.550 -0.004 0.000 0.290 457 Y C 1.962 177.891 175.900 0.049 0.000 1.177 457 Y CA 0.260 58.379 58.100 0.031 0.000 1.305 457 Y CB -0.590 37.854 38.460 -0.027 0.000 1.047 457 Y HN 0.624 nan 8.280 nan 0.000 0.522 458 H N 0.486 119.609 119.070 0.088 0.000 2.353 458 H HA -0.086 4.467 4.556 -0.004 0.000 0.300 458 H C 1.150 176.506 175.328 0.047 0.000 1.090 458 H CA 1.459 57.541 56.048 0.056 0.000 1.327 458 H CB -0.179 29.596 29.762 0.022 0.000 1.383 458 H HN 0.202 nan 8.280 nan 0.000 0.508 459 T N -2.800 111.691 114.554 -0.105 0.000 2.849 459 T HA 0.046 4.393 4.350 -0.004 0.000 0.284 459 T C 1.510 176.160 174.700 -0.083 0.000 1.004 459 T CA -0.287 61.713 62.100 -0.168 0.000 1.021 459 T CB 1.103 69.939 68.868 -0.052 0.000 1.013 459 T HN 0.439 nan 8.240 nan 0.000 0.527 460 M N 0.594 120.147 119.600 -0.079 0.000 2.419 460 M HA 0.167 4.645 4.480 -0.004 0.000 0.264 460 M C -0.583 175.728 176.300 0.018 0.000 1.082 460 M CA 0.978 56.270 55.300 -0.013 0.000 1.119 460 M CB 0.247 32.865 32.600 0.031 0.000 1.398 460 M HN 0.453 nan 8.290 nan 0.000 0.453 461 V N 2.035 121.933 119.914 -0.027 0.000 2.380 461 V HA 0.295 4.413 4.120 -0.004 0.000 0.286 461 V C -0.359 175.740 176.094 0.010 0.000 1.015 461 V CA -0.916 61.375 62.300 -0.014 0.000 0.834 461 V CB 1.327 33.093 31.823 -0.096 0.000 1.009 461 V HN -0.060 nan 8.190 nan 0.000 0.428 462 V N 4.363 124.319 119.914 0.069 0.000 2.614 462 V HA 0.776 4.894 4.120 -0.004 0.000 0.291 462 V C 0.946 177.112 176.094 0.120 0.000 1.049 462 V CA 0.593 62.949 62.300 0.094 0.000 1.038 462 V CB 1.204 33.129 31.823 0.169 0.000 0.980 462 V HN 0.960 nan 8.190 nan 0.000 0.481 463 G N 4.948 113.785 108.800 0.062 0.000 2.866 463 G HA2 0.719 4.677 3.960 -0.004 0.000 0.289 463 G HA3 0.719 4.677 3.960 -0.004 0.000 0.289 463 G C -3.157 171.668 174.900 -0.126 0.000 1.396 463 G CA -1.280 43.823 45.100 0.006 0.000 0.848 463 G HN 0.525 nan 8.290 nan 0.000 0.515 464 P HA 0.212 nan 4.420 nan 0.000 0.274 464 P C -0.029 177.069 177.300 -0.337 0.000 1.237 464 P CA 0.052 62.775 63.100 -0.628 0.000 0.793 464 P CB 0.577 31.493 31.700 -1.308 0.000 0.977 465 T N 1.894 116.310 114.554 -0.230 0.000 2.829 465 T HA 0.142 4.490 4.350 -0.004 0.000 0.293 465 T C 1.726 176.332 174.700 -0.157 0.000 0.970 465 T CA 0.365 62.374 62.100 -0.151 0.000 1.168 465 T CB 0.307 69.110 68.868 -0.107 0.000 0.911 465 T HN 0.442 nan 8.240 nan 0.000 0.535 466 A N 3.852 126.599 122.820 -0.123 0.000 1.908 466 A HA -0.127 4.190 4.320 -0.004 0.000 0.218 466 A C 2.486 180.012 177.584 -0.096 0.000 1.181 466 A CA 1.875 53.845 52.037 -0.113 0.000 0.627 466 A CB -0.902 18.053 19.000 -0.075 0.000 0.818 466 A HN 0.872 nan 8.150 nan 0.000 0.445 467 S N -0.816 114.837 115.700 -0.078 0.000 2.474 467 S HA -0.142 4.325 4.470 -0.004 0.000 0.235 467 S C 1.575 176.134 174.600 -0.067 0.000 0.997 467 S CA 1.227 59.389 58.200 -0.063 0.000 0.949 467 S CB -0.343 62.826 63.200 -0.052 0.000 0.766 467 S HN 0.690 nan 8.310 nan 0.000 0.517 468 Q N -0.571 119.177 119.800 -0.087 0.000 2.403 468 Q HA 0.248 4.585 4.340 -0.004 0.000 0.203 468 Q C 0.774 176.715 176.000 -0.100 0.000 0.932 468 Q CA 0.158 55.911 55.803 -0.082 0.000 0.945 468 Q CB -0.046 28.642 28.738 -0.083 0.000 1.045 468 Q HN 0.605 nan 8.270 nan 0.000 0.511 469 C N 1.406 120.634 119.300 -0.120 0.000 2.559 469 C HA 0.208 4.666 4.460 -0.004 0.000 0.300 469 C C 0.603 175.537 174.990 -0.094 0.000 1.288 469 C CA -0.482 58.453 59.018 -0.139 0.000 1.699 469 C CB -1.105 26.525 27.740 -0.183 0.000 1.819 469 C HN 0.272 nan 8.230 nan 0.000 0.600 470 R N 0.897 121.357 120.500 -0.067 0.000 2.442 470 R HA 0.470 4.808 4.340 -0.004 0.000 0.291 470 R C -0.600 175.672 176.300 -0.048 0.000 1.069 470 R CA 0.399 56.471 56.100 -0.046 0.000 1.022 470 R CB 0.804 31.082 30.300 -0.036 0.000 0.976 470 R HN 0.118 nan 8.270 nan 0.000 0.443 471 V N 2.619 122.508 119.914 -0.043 0.000 3.049 471 V HA 0.256 4.374 4.120 -0.004 0.000 0.309 471 V C -0.804 175.266 176.094 -0.040 0.000 1.148 471 V CA -0.964 61.316 62.300 -0.035 0.000 0.990 471 V CB 2.787 34.581 31.823 -0.050 0.000 1.039 471 V HN 0.640 nan 8.190 nan 0.000 0.430 472 K N 3.370 123.744 120.400 -0.043 0.000 2.293 472 K HA 0.528 4.845 4.320 -0.004 0.000 0.267 472 K C -1.091 175.419 176.600 -0.150 0.000 1.010 472 K CA -0.546 55.657 56.287 -0.141 0.000 0.875 472 K CB 1.001 33.409 32.500 -0.154 0.000 1.106 472 K HN 0.676 nan 8.250 nan 0.000 0.450 473 Y N 3.264 123.403 120.300 -0.268 0.000 2.316 473 Y HA 0.516 5.063 4.550 -0.005 0.000 0.331 473 Y C -0.739 174.982 175.900 -0.298 0.000 1.083 473 Y CA -1.052 56.761 58.100 -0.478 0.000 1.206 473 Y CB 0.504 38.503 38.460 -0.769 0.000 1.195 473 Y HN 0.297 nan 8.280 nan 0.000 0.497 474 I N 5.239 125.688 120.570 -0.202 0.000 2.382 474 I HA 0.352 4.520 4.170 -0.004 0.000 0.286 474 I C -0.310 175.812 176.117 0.008 0.000 1.002 474 I CA -1.052 60.188 61.300 -0.101 0.000 1.135 474 I CB 1.485 39.407 38.000 -0.131 0.000 1.288 474 I HN 0.570 nan 8.210 nan 0.000 0.448 475 R N 6.259 126.801 120.500 0.070 0.000 2.401 475 R HA 0.239 4.577 4.340 -0.004 0.000 0.299 475 R C -0.270 175.955 176.300 -0.125 0.000 1.064 475 R CA -0.017 56.022 56.100 -0.102 0.000 1.000 475 R CB 0.415 30.689 30.300 -0.043 0.000 0.973 475 R HN 0.468 nan 8.270 nan 0.000 0.438 476 R N 3.394 123.788 120.500 -0.177 0.000 2.490 476 R HA 0.235 4.572 4.340 -0.004 0.000 0.278 476 R C 0.533 176.788 176.300 -0.075 0.000 1.069 476 R CA 0.178 56.221 56.100 -0.095 0.000 1.080 476 R CB 0.271 30.532 30.300 -0.066 0.000 1.030 476 R HN 0.822 nan 8.270 nan 0.000 0.491 477 K N 0.000 120.374 120.400 -0.043 0.000 2.780 477 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 477 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 477 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543