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 3oha_1_A DATA FIRST_RESID -3 DATA SEQUENCE GDPHMSKFTW KELIQLGSPS KAYESSLACI AHIDMNAFFA QVEQMRCGLS DATA SEQUENCE KEDPVVCVQW NSIIAVSYAA RKYGISRMDT IQEALKKCSN LIPIHTAVFK DATA SEQUENCE KGEDFWQYHD GCGSWVQDPA KQISVEDHKV SLEPYRRESR KALAIFKWAC DATA SEQUENCE DLVERASIDE VFLDLGRICF NMLMFDNEYE LTGDLKLKDA LSNIREAFIG DATA SEQUENCE GNYDINSHLP LIPEKIKSLK FEGDVFNPEG RDLITDWDDV ILALGSQVCK DATA SEQUENCE GIRDSIKDIL GYTTSCGLSS TKNVCKLASN YKKPDAQTIV KNDCLLDFLD DATA SEQUENCE CGKFEITSFW TLGGVLGKEL IDVLDLPHEN SIKHIRETWP DNAGQLKEFL DATA SEQUENCE DAKVKQSDYD RSTSNIDPLK TADLAEKLFK LSRGRYGLPL SSRPVVKSMM DATA SEQUENCE SNKNLRGKSC NSIVDCISWL EVFCAELTSR IQDLEQEYNK IVIPRTVSIS DATA SEQUENCE LKTKSYEVYR KSGPVAYKGI NFQSHELLKV GIKFVTDLDI KGKNKSYYPL DATA SEQUENCE TKLSMTITNF DIIDLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 -3 G C 0.000 174.905 174.900 0.009 0.000 0.946 -3 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 -2 D N -0.606 119.770 120.400 -0.041 0.000 4.334 -2 D HA -0.241 4.395 4.640 -0.006 0.000 0.351 -2 D C -0.277 176.015 176.300 -0.013 0.000 0.494 -2 D CA 3.140 57.096 54.000 -0.074 0.000 1.077 -2 D CB -0.465 40.298 40.800 -0.061 0.000 0.498 -2 D HN 0.413 nan 8.370 nan 0.000 0.289 -1 P HA -0.037 nan 4.420 nan 0.000 0.237 -1 P C 0.080 177.354 177.300 -0.044 0.000 1.178 -1 P CA 1.351 64.445 63.100 -0.009 0.000 0.766 -1 P CB -0.182 31.494 31.700 -0.040 0.000 0.876 0 H N -1.205 117.846 119.070 -0.031 0.000 2.547 0 H HA 0.265 4.817 4.556 -0.006 0.000 0.274 0 H C 0.882 176.214 175.328 0.007 0.000 1.024 0 H CA 0.551 56.593 56.048 -0.009 0.000 1.155 0 H CB -0.333 29.428 29.762 -0.001 0.000 1.344 0 H HN 0.102 nan 8.280 nan 0.000 0.598 1 M N -1.161 118.492 119.600 0.089 0.000 2.622 1 M HA 0.226 4.702 4.480 -0.006 0.000 0.276 1 M C 0.221 176.564 176.300 0.071 0.000 1.265 1 M CA -0.796 54.558 55.300 0.089 0.000 0.850 1 M CB 2.053 34.693 32.600 0.067 0.000 1.720 1 M HN -0.041 nan 8.290 nan 0.000 0.465 2 S N 0.400 116.197 115.700 0.162 0.000 2.576 2 S HA 0.118 4.584 4.470 -0.006 0.000 0.272 2 S C 0.929 175.608 174.600 0.132 0.000 1.352 2 S CA 0.287 58.609 58.200 0.203 0.000 1.021 2 S CB 0.565 64.023 63.200 0.430 0.000 0.887 2 S HN 0.646 nan 8.310 nan 0.000 0.542 3 K N 1.364 121.727 120.400 -0.061 0.000 2.439 3 K HA 0.060 4.376 4.320 -0.006 0.000 0.197 3 K C -0.362 176.027 176.600 -0.351 0.000 1.041 3 K CA 0.700 56.798 56.287 -0.315 0.000 0.970 3 K CB -0.067 32.024 32.500 -0.681 0.000 0.773 3 K HN 0.516 nan 8.250 nan 0.000 0.479 4 F N 0.301 120.374 119.950 0.205 0.000 2.523 4 F HA 0.192 4.716 4.527 -0.006 0.000 0.329 4 F C 0.924 176.630 175.800 -0.156 0.000 1.061 4 F CA -1.154 56.857 58.000 0.019 0.000 0.967 4 F CB 1.389 40.395 39.000 0.011 0.000 1.218 4 F HN -0.195 nan 8.300 nan 0.000 0.480 5 T N -3.336 111.172 114.554 -0.075 0.000 2.950 5 T HA 0.225 4.572 4.350 -0.006 0.000 0.288 5 T C 0.488 175.094 174.700 -0.157 0.000 1.035 5 T CA -0.719 61.260 62.100 -0.202 0.000 1.028 5 T CB 1.028 69.775 68.868 -0.200 0.000 1.109 5 T HN 0.646 nan 8.240 nan 0.000 0.514 6 W N 0.699 121.933 121.300 -0.111 0.000 2.321 6 W HA -0.056 4.601 4.660 -0.006 0.000 0.306 6 W C 2.755 179.225 176.519 -0.082 0.000 1.217 6 W CA 1.479 58.740 57.345 -0.140 0.000 1.257 6 W CB -0.109 29.281 29.460 -0.117 0.000 1.145 6 W HN 0.808 nan 8.180 nan 0.000 0.509 7 K N 0.792 121.298 120.400 0.177 0.000 2.044 7 K HA -0.267 4.049 4.320 -0.006 0.000 0.210 7 K C 1.724 178.337 176.600 0.022 0.000 1.049 7 K CA 2.170 58.515 56.287 0.096 0.000 0.927 7 K CB -0.314 32.221 32.500 0.059 0.000 0.713 7 K HN 0.157 nan 8.250 nan 0.000 0.443 8 E N 0.273 120.469 120.200 -0.006 0.000 2.110 8 E HA -0.206 4.140 4.350 -0.006 0.000 0.193 8 E C 1.971 178.524 176.600 -0.078 0.000 0.988 8 E CA 1.117 57.497 56.400 -0.032 0.000 0.804 8 E CB -0.081 29.635 29.700 0.026 0.000 0.745 8 E HN 0.214 nan 8.360 nan 0.000 0.458 9 L N 0.934 122.094 121.223 -0.105 0.000 2.027 9 L HA -0.136 4.200 4.340 -0.006 0.000 0.206 9 L C 1.988 178.842 176.870 -0.028 0.000 1.074 9 L CA 1.463 56.233 54.840 -0.117 0.000 0.745 9 L CB -0.257 41.627 42.059 -0.293 0.000 0.898 9 L HN 0.111 nan 8.230 nan 0.000 0.433 10 I N -0.191 120.375 120.570 -0.007 0.000 2.361 10 I HA -0.286 3.880 4.170 -0.006 0.000 0.251 10 I C 2.449 178.419 176.117 -0.246 0.000 1.133 10 I CA 1.366 62.592 61.300 -0.123 0.000 1.413 10 I CB -1.195 36.857 38.000 0.086 0.000 1.073 10 I HN 0.584 nan 8.210 nan 0.000 0.424 11 Q N 1.028 120.748 119.800 -0.135 0.000 2.364 11 Q HA -0.127 4.209 4.340 -0.006 0.000 0.207 11 Q C 2.190 178.095 176.000 -0.157 0.000 0.970 11 Q CA 0.701 56.426 55.803 -0.131 0.000 0.888 11 Q CB 0.042 28.724 28.738 -0.094 0.000 0.951 11 Q HN 0.514 nan 8.270 nan 0.000 0.469 12 L N -0.499 120.618 121.223 -0.178 0.000 2.265 12 L HA -0.060 4.276 4.340 -0.006 0.000 0.215 12 L C 2.117 178.877 176.870 -0.183 0.000 1.117 12 L CA 0.893 55.654 54.840 -0.132 0.000 0.782 12 L CB -0.446 41.590 42.059 -0.037 0.000 0.914 12 L HN 0.373 nan 8.230 nan 0.000 0.441 13 G N -1.234 107.335 108.800 -0.385 0.000 2.920 13 G HA2 -0.105 3.852 3.960 -0.006 0.000 0.208 13 G HA3 -0.105 3.852 3.960 -0.006 0.000 0.208 13 G C 0.662 175.459 174.900 -0.172 0.000 1.159 13 G CA 0.160 45.052 45.100 -0.346 0.000 0.784 13 G HN 0.253 nan 8.290 nan 0.000 0.535 14 S N 0.585 116.206 115.700 -0.132 0.000 2.448 14 S HA 0.494 4.961 4.470 -0.006 0.000 0.320 14 S C -1.270 173.312 174.600 -0.030 0.000 1.071 14 S CA -1.508 56.651 58.200 -0.068 0.000 1.113 14 S CB 2.020 65.184 63.200 -0.059 0.000 0.972 14 S HN -0.082 nan 8.310 nan 0.000 0.465 15 P HA -0.115 nan 4.420 nan 0.000 0.216 15 P C 1.581 178.904 177.300 0.037 0.000 1.150 15 P CA 1.222 64.326 63.100 0.006 0.000 0.837 15 P CB -0.070 31.630 31.700 -0.001 0.000 0.786 16 S N -0.977 114.745 115.700 0.036 0.000 2.428 16 S HA -0.025 4.442 4.470 -0.006 0.000 0.230 16 S C 1.636 176.329 174.600 0.154 0.000 1.014 16 S CA 0.888 59.132 58.200 0.072 0.000 0.957 16 S CB -0.636 62.590 63.200 0.043 0.000 0.784 16 S HN 0.164 nan 8.310 nan 0.000 0.499 17 K N 0.213 120.656 120.400 0.072 0.000 2.402 17 K HA 0.475 4.791 4.320 -0.006 0.000 0.203 17 K C 2.009 178.542 176.600 -0.112 0.000 1.077 17 K CA 0.451 56.725 56.287 -0.023 0.000 1.051 17 K CB 0.211 32.671 32.500 -0.067 0.000 0.907 17 K HN 0.342 nan 8.250 nan 0.000 0.554 18 A N 1.298 124.109 122.820 -0.015 0.000 1.978 18 A HA -0.212 4.104 4.320 -0.006 0.000 0.220 18 A C 2.033 179.583 177.584 -0.058 0.000 1.170 18 A CA 1.366 53.374 52.037 -0.049 0.000 0.636 18 A CB -0.805 18.183 19.000 -0.019 0.000 0.810 18 A HN 0.564 nan 8.150 nan 0.000 0.448 19 Y N -0.416 119.837 120.300 -0.077 0.000 2.497 19 Y HA 0.015 4.561 4.550 -0.006 0.000 0.292 19 Y C 1.695 177.543 175.900 -0.087 0.000 1.137 19 Y CA 1.186 59.231 58.100 -0.091 0.000 1.285 19 Y CB -0.444 37.945 38.460 -0.118 0.000 0.991 19 Y HN 0.401 nan 8.280 nan 0.000 0.556 20 E N 0.687 120.327 120.200 -0.933 0.000 2.158 20 E HA -0.068 4.278 4.350 -0.006 0.000 0.191 20 E C 0.867 177.283 176.600 -0.307 0.000 0.982 20 E CA 0.616 56.568 56.400 -0.747 0.000 0.823 20 E CB -0.026 29.261 29.700 -0.689 0.000 0.766 20 E HN 0.309 nan 8.360 nan 0.000 0.468 21 S N 0.617 116.182 115.700 -0.224 0.000 2.549 21 S HA -0.003 4.463 4.470 -0.006 0.000 0.283 21 S C 1.247 175.811 174.600 -0.059 0.000 1.320 21 S CA -0.163 57.968 58.200 -0.114 0.000 1.058 21 S CB 0.910 64.044 63.200 -0.110 0.000 0.882 21 S HN 0.201 nan 8.310 nan 0.000 0.498 22 S N 4.835 120.550 115.700 0.025 0.000 2.469 22 S HA -0.024 4.443 4.470 -0.006 0.000 0.238 22 S C 1.366 175.944 174.600 -0.036 0.000 0.998 22 S CA 0.609 58.872 58.200 0.105 0.000 0.957 22 S CB -0.429 62.963 63.200 0.321 0.000 0.764 22 S HN 0.740 nan 8.310 nan 0.000 0.514 23 L N 1.264 122.375 121.223 -0.188 0.000 2.591 23 L HA 0.308 4.644 4.340 -0.006 0.000 0.228 23 L C 1.297 178.072 176.870 -0.158 0.000 1.133 23 L CA -0.318 54.336 54.840 -0.310 0.000 0.880 23 L CB -0.749 41.090 42.059 -0.368 0.000 1.033 23 L HN 0.272 nan 8.230 nan 0.000 0.450 24 A N -0.274 122.488 122.820 -0.097 0.000 2.555 24 A HA 0.049 4.366 4.320 -0.006 0.000 0.233 24 A C -0.063 177.496 177.584 -0.043 0.000 1.060 24 A CA 0.070 52.073 52.037 -0.058 0.000 0.759 24 A CB 0.137 19.118 19.000 -0.032 0.000 0.995 24 A HN 0.377 nan 8.150 nan 0.000 0.506 25 C N 5.075 124.360 119.300 -0.025 0.000 2.386 25 C HA 0.616 5.072 4.460 -0.006 0.000 0.318 25 C C -0.824 174.170 174.990 0.006 0.000 1.128 25 C CA -0.817 58.194 59.018 -0.012 0.000 1.438 25 C CB -1.280 26.448 27.740 -0.020 0.000 1.987 25 C HN 0.624 nan 8.230 nan 0.000 0.426 26 I N 4.767 125.349 120.570 0.021 0.000 2.493 26 I HA 0.687 4.853 4.170 -0.006 0.000 0.298 26 I C 0.531 176.687 176.117 0.064 0.000 0.998 26 I CA -0.428 60.902 61.300 0.050 0.000 1.137 26 I CB 1.369 39.405 38.000 0.060 0.000 1.310 26 I HN 0.753 nan 8.210 nan 0.000 0.445 27 A N 5.255 128.119 122.820 0.075 0.000 2.355 27 A HA 0.552 4.868 4.320 -0.006 0.000 0.317 27 A C -0.977 176.642 177.584 0.059 0.000 1.094 27 A CA -0.514 51.551 52.037 0.047 0.000 0.764 27 A CB 1.188 20.184 19.000 -0.007 0.000 1.230 27 A HN 0.837 nan 8.150 nan 0.000 0.448 28 H N 2.807 121.809 119.070 -0.114 0.000 2.481 28 H HA 0.623 5.175 4.556 -0.006 0.000 0.333 28 H C -1.557 173.600 175.328 -0.285 0.000 1.066 28 H CA -0.379 55.451 56.048 -0.364 0.000 1.209 28 H CB 0.868 30.375 29.762 -0.423 0.000 1.445 28 H HN 0.559 nan 8.280 nan 0.000 0.488 29 I N 5.028 125.123 120.570 -0.792 0.000 2.418 29 I HA 0.127 4.294 4.170 -0.006 0.000 0.287 29 I C -0.542 175.216 176.117 -0.598 0.000 1.008 29 I CA -0.555 60.444 61.300 -0.501 0.000 1.104 29 I CB 1.936 39.722 38.000 -0.357 0.000 1.264 29 I HN 0.504 nan 8.210 nan 0.000 0.438 30 D N 8.156 128.350 120.400 -0.342 0.000 2.593 30 D HA 0.275 4.911 4.640 -0.006 0.000 0.251 30 D C -0.412 175.823 176.300 -0.108 0.000 1.140 30 D CA -0.555 53.291 54.000 -0.257 0.000 0.855 30 D CB 1.595 42.310 40.800 -0.142 0.000 1.267 30 D HN 0.241 nan 8.370 nan 0.000 0.532 31 M N 2.460 121.978 119.600 -0.135 0.000 2.260 31 M HA 0.029 4.505 4.480 -0.006 0.000 0.348 31 M C 0.257 176.598 176.300 0.068 0.000 1.342 31 M CA 0.394 55.667 55.300 -0.044 0.000 1.040 31 M CB -0.690 31.773 32.600 -0.228 0.000 1.810 31 M HN 0.209 nan 8.290 nan 0.000 0.453 32 N N 2.062 120.838 118.700 0.127 0.000 2.497 32 N HA 0.321 5.057 4.740 -0.006 0.000 0.268 32 N C 0.369 176.064 175.510 0.307 0.000 1.171 32 N CA 0.050 53.224 53.050 0.205 0.000 0.948 32 N CB 0.518 39.037 38.487 0.054 0.000 1.069 32 N HN 0.821 nan 8.380 nan 0.000 0.460 33 A N 1.739 124.756 122.820 0.328 0.000 2.511 33 A HA -0.253 4.064 4.320 -0.006 0.000 0.297 33 A C 0.977 178.660 177.584 0.164 0.000 1.476 33 A CA 0.316 52.467 52.037 0.188 0.000 0.757 33 A CB -1.937 17.187 19.000 0.208 0.000 1.072 33 A HN 0.766 nan 8.150 nan 0.000 0.413 34 F N 0.490 120.421 119.950 -0.031 0.000 2.046 34 F HA -0.093 4.431 4.527 -0.005 0.000 0.297 34 F C 1.687 177.539 175.800 0.087 0.000 1.123 34 F CA 2.552 60.540 58.000 -0.020 0.000 1.199 34 F CB -0.465 38.523 39.000 -0.021 0.000 0.972 34 F HN 0.457 nan 8.300 nan 0.000 0.474 35 F N 0.609 120.292 119.950 -0.444 0.000 2.216 35 F HA -0.027 4.497 4.527 -0.005 0.000 0.300 35 F C 2.634 178.237 175.800 -0.329 0.000 1.085 35 F CA 0.721 58.291 58.000 -0.717 0.000 1.326 35 F CB -1.903 36.545 39.000 -0.921 0.000 1.027 35 F HN 0.101 nan 8.300 nan 0.000 0.497 36 A N -0.322 122.499 122.820 0.001 0.000 1.898 36 A HA -0.197 4.120 4.320 -0.006 0.000 0.216 36 A C 2.198 179.820 177.584 0.062 0.000 1.181 36 A CA 1.332 53.385 52.037 0.025 0.000 0.620 36 A CB -0.735 18.273 19.000 0.014 0.000 0.819 36 A HN 0.405 nan 8.150 nan 0.000 0.442 37 Q N -0.429 119.424 119.800 0.088 0.000 2.084 37 Q HA -0.118 4.218 4.340 -0.006 0.000 0.202 37 Q C 2.167 178.311 176.000 0.240 0.000 0.978 37 Q CA 1.605 57.526 55.803 0.198 0.000 0.844 37 Q CB -0.365 28.567 28.738 0.323 0.000 0.898 37 Q HN 0.508 nan 8.270 nan 0.000 0.426 38 V N 1.514 121.444 119.914 0.026 0.000 2.332 38 V HA -0.246 3.870 4.120 -0.006 0.000 0.248 38 V C 2.145 178.300 176.094 0.103 0.000 1.055 38 V CA 1.779 64.125 62.300 0.077 0.000 1.038 38 V CB -0.463 31.288 31.823 -0.121 0.000 0.651 38 V HN 0.322 nan 8.190 nan 0.000 0.450 39 E N -0.243 120.008 120.200 0.085 0.000 2.106 39 E HA -0.230 4.117 4.350 -0.006 0.000 0.192 39 E C 2.175 178.782 176.600 0.012 0.000 0.984 39 E CA 1.099 57.518 56.400 0.031 0.000 0.806 39 E CB -0.387 29.346 29.700 0.054 0.000 0.750 39 E HN 0.686 nan 8.360 nan 0.000 0.458 40 Q N -0.020 119.811 119.800 0.051 0.000 2.045 40 Q HA -0.184 4.153 4.340 -0.006 0.000 0.206 40 Q C 1.980 178.002 176.000 0.036 0.000 0.991 40 Q CA 1.468 57.300 55.803 0.048 0.000 0.851 40 Q CB 0.029 28.816 28.738 0.082 0.000 0.911 40 Q HN 0.157 nan 8.270 nan 0.000 0.418 41 M N -0.028 119.612 119.600 0.067 0.000 2.175 41 M HA -0.120 4.356 4.480 -0.006 0.000 0.264 41 M C 2.179 178.476 176.300 -0.005 0.000 1.063 41 M CA 1.444 56.758 55.300 0.024 0.000 1.119 41 M CB -1.112 31.502 32.600 0.023 0.000 1.377 41 M HN 0.242 nan 8.290 nan 0.000 0.415 42 R N -0.427 120.067 120.500 -0.010 0.000 2.081 42 R HA -0.126 4.210 4.340 -0.006 0.000 0.235 42 R C 1.646 177.899 176.300 -0.078 0.000 1.131 42 R CA 1.672 57.735 56.100 -0.061 0.000 0.960 42 R CB -0.098 30.119 30.300 -0.138 0.000 0.856 42 R HN 0.383 nan 8.270 nan 0.000 0.436 43 C N 0.362 119.620 119.300 -0.070 0.000 2.673 43 C HA 0.328 4.785 4.460 -0.006 0.000 0.274 43 C C 1.133 176.104 174.990 -0.032 0.000 1.276 43 C CA 0.186 59.168 59.018 -0.059 0.000 1.701 43 C CB -0.604 27.102 27.740 -0.056 0.000 1.836 43 C HN 0.809 nan 8.230 nan 0.000 0.596 44 G N 1.278 110.063 108.800 -0.026 0.000 2.221 44 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.265 44 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.265 44 G C -0.079 174.816 174.900 -0.009 0.000 1.041 44 G CA 0.090 45.179 45.100 -0.019 0.000 0.807 44 G HN 0.556 nan 8.290 nan 0.000 0.502 45 L N 0.208 121.430 121.223 -0.002 0.000 2.431 45 L HA 0.718 5.054 4.340 -0.006 0.000 0.260 45 L C 1.254 178.133 176.870 0.015 0.000 1.098 45 L CA -0.325 54.519 54.840 0.008 0.000 0.800 45 L CB 1.470 43.536 42.059 0.011 0.000 1.210 45 L HN 0.406 nan 8.230 nan 0.000 0.465 46 S N -1.366 114.347 115.700 0.022 0.000 2.722 46 S HA 0.167 4.634 4.470 -0.006 0.000 0.292 46 S C 0.652 175.279 174.600 0.045 0.000 1.135 46 S CA -0.326 57.891 58.200 0.028 0.000 1.003 46 S CB 1.701 64.915 63.200 0.024 0.000 1.067 46 S HN 0.488 nan 8.310 nan 0.000 0.546 47 K N -0.378 120.052 120.400 0.050 0.000 2.442 47 K HA 0.007 4.323 4.320 -0.006 0.000 0.198 47 K C 0.828 177.473 176.600 0.074 0.000 1.044 47 K CA 1.495 57.824 56.287 0.070 0.000 0.948 47 K CB -1.258 31.281 32.500 0.065 0.000 0.762 47 K HN 0.768 nan 8.250 nan 0.000 0.472 48 E N 0.926 121.162 120.200 0.060 0.000 2.478 48 E HA 0.133 4.479 4.350 -0.006 0.000 0.194 48 E C -0.251 176.391 176.600 0.070 0.000 1.045 48 E CA 0.190 56.629 56.400 0.065 0.000 0.868 48 E CB 0.120 29.851 29.700 0.051 0.000 0.885 48 E HN 0.543 nan 8.360 nan 0.000 0.505 49 D N 2.018 122.451 120.400 0.056 0.000 2.312 49 D HA 0.057 4.693 4.640 -0.006 0.000 0.252 49 D C -2.172 174.153 176.300 0.041 0.000 1.150 49 D CA -1.634 52.391 54.000 0.041 0.000 0.870 49 D CB 1.092 41.907 40.800 0.024 0.000 1.153 49 D HN -0.007 nan 8.370 nan 0.000 0.457 50 P HA 0.072 nan 4.420 nan 0.000 0.247 50 P C -0.238 177.033 177.300 -0.048 0.000 1.756 50 P CA -0.259 62.843 63.100 0.004 0.000 1.117 50 P CB 0.322 31.994 31.700 -0.046 0.000 1.869 51 V N 4.316 124.216 119.914 -0.023 0.000 2.607 51 V HA 0.297 4.413 4.120 -0.006 0.000 0.289 51 V C 0.843 176.899 176.094 -0.063 0.000 1.053 51 V CA -0.390 61.884 62.300 -0.043 0.000 0.996 51 V CB 1.789 33.609 31.823 -0.006 0.000 0.995 51 V HN 0.366 nan 8.190 nan 0.000 0.476 52 V N 2.108 121.961 119.914 -0.101 0.000 2.789 52 V HA 0.605 4.721 4.120 -0.006 0.000 0.311 52 V C -0.364 175.673 176.094 -0.094 0.000 1.073 52 V CA -0.908 61.327 62.300 -0.107 0.000 0.921 52 V CB 1.324 33.061 31.823 -0.145 0.000 1.009 52 V HN 0.946 nan 8.190 nan 0.000 0.426 53 C N 4.866 124.128 119.300 -0.064 0.000 2.347 53 C HA 0.816 5.272 4.460 -0.006 0.000 0.353 53 C C 0.081 175.029 174.990 -0.071 0.000 1.273 53 C CA 0.104 59.103 59.018 -0.032 0.000 1.861 53 C CB -0.216 27.527 27.740 0.005 0.000 2.420 53 C HN 0.891 nan 8.230 nan 0.000 0.542 54 V N 6.781 126.644 119.914 -0.085 0.000 2.555 54 V HA 0.486 4.602 4.120 -0.006 0.000 0.302 54 V C -0.330 175.558 176.094 -0.343 0.000 1.038 54 V CA -0.363 61.873 62.300 -0.107 0.000 0.887 54 V CB 1.598 33.438 31.823 0.029 0.000 0.991 54 V HN 0.862 nan 8.190 nan 0.000 0.434 55 Q N 3.408 123.041 119.800 -0.279 0.000 2.363 55 Q HA 0.376 4.713 4.340 -0.006 0.000 0.265 55 Q C -0.587 175.308 176.000 -0.175 0.000 1.032 55 Q CA -0.299 55.202 55.803 -0.503 0.000 0.746 55 Q CB 0.923 29.467 28.738 -0.323 0.000 1.237 55 Q HN 0.826 nan 8.270 nan 0.000 0.475 56 W N 1.769 123.235 121.300 0.276 0.000 2.360 56 W HA -0.449 4.206 4.660 -0.008 0.000 0.290 56 W C 0.881 177.563 176.519 0.272 0.000 1.807 56 W CA 0.802 58.339 57.345 0.321 0.000 1.925 56 W CB -1.210 28.368 29.460 0.196 0.000 0.933 56 W HN 0.612 nan 8.180 nan 0.000 0.455 57 N N 0.638 119.601 118.700 0.438 0.000 2.203 57 N HA 0.174 4.910 4.740 -0.006 0.000 0.207 57 N C -0.730 174.898 175.510 0.196 0.000 1.130 57 N CA 0.592 53.820 53.050 0.296 0.000 0.861 57 N CB 0.730 39.358 38.487 0.235 0.000 1.005 57 N HN 0.030 nan 8.380 nan 0.000 0.507 58 S N 0.686 116.487 115.700 0.169 0.000 2.525 58 S HA 0.481 4.947 4.470 -0.006 0.000 0.290 58 S C 0.413 175.028 174.600 0.025 0.000 1.152 58 S CA -0.588 57.664 58.200 0.086 0.000 1.072 58 S CB 1.716 64.968 63.200 0.086 0.000 1.027 58 S HN 0.063 nan 8.310 nan 0.000 0.500 59 I N 3.478 124.043 120.570 -0.010 0.000 2.396 59 I HA 0.172 4.338 4.170 -0.006 0.000 0.289 59 I C 1.122 177.200 176.117 -0.064 0.000 1.056 59 I CA 0.037 61.305 61.300 -0.053 0.000 1.365 59 I CB 0.541 38.498 38.000 -0.070 0.000 1.407 59 I HN 0.728 nan 8.210 nan 0.000 0.509 60 I N 3.325 123.845 120.570 -0.085 0.000 4.057 60 I HA 0.586 4.752 4.170 -0.006 0.000 0.334 60 I C 0.577 176.582 176.117 -0.188 0.000 1.308 60 I CA -0.036 61.193 61.300 -0.119 0.000 1.125 60 I CB 0.458 38.399 38.000 -0.100 0.000 1.034 60 I HN 0.472 nan 8.210 nan 0.000 0.401 61 A N 0.865 123.594 122.820 -0.151 0.000 2.517 61 A HA 0.752 5.068 4.320 -0.006 0.000 0.297 61 A C -1.209 176.305 177.584 -0.116 0.000 1.050 61 A CA -0.429 51.512 52.037 -0.160 0.000 0.694 61 A CB 1.852 20.748 19.000 -0.174 0.000 1.277 61 A HN -0.019 nan 8.150 nan 0.000 0.400 62 V N 2.609 122.445 119.914 -0.130 0.000 2.407 62 V HA 0.495 4.612 4.120 -0.006 0.000 0.291 62 V C 0.739 176.744 176.094 -0.149 0.000 1.018 62 V CA -0.253 61.967 62.300 -0.133 0.000 0.842 62 V CB 1.336 33.063 31.823 -0.159 0.000 0.996 62 V HN 1.209 nan 8.190 nan 0.000 0.426 63 S N 3.721 119.380 115.700 -0.067 0.000 2.566 63 S HA 0.112 4.578 4.470 -0.006 0.000 0.280 63 S C 0.813 175.381 174.600 -0.053 0.000 1.343 63 S CA 0.119 58.326 58.200 0.010 0.000 1.036 63 S CB 0.226 63.463 63.200 0.061 0.000 0.866 63 S HN 0.535 nan 8.310 nan 0.000 0.526 64 Y N 1.599 121.923 120.300 0.040 0.000 2.274 64 Y HA -0.057 4.489 4.550 -0.006 0.000 0.290 64 Y C 2.720 178.647 175.900 0.046 0.000 1.145 64 Y CA 1.417 59.539 58.100 0.037 0.000 1.203 64 Y CB -1.065 37.416 38.460 0.036 0.000 0.984 64 Y HN 0.879 nan 8.280 nan 0.000 0.533 65 A N 0.040 122.961 122.820 0.168 0.000 1.877 65 A HA -0.166 4.151 4.320 -0.006 0.000 0.216 65 A C 2.445 180.141 177.584 0.186 0.000 1.186 65 A CA 1.919 54.045 52.037 0.148 0.000 0.620 65 A CB -1.202 17.878 19.000 0.134 0.000 0.822 65 A HN 0.391 nan 8.150 nan 0.000 0.443 66 A N -0.465 122.430 122.820 0.125 0.000 2.015 66 A HA -0.091 4.225 4.320 -0.006 0.000 0.219 66 A C 2.158 179.821 177.584 0.132 0.000 1.163 66 A CA 1.219 53.340 52.037 0.140 0.000 0.646 66 A CB -0.424 18.575 19.000 -0.003 0.000 0.806 66 A HN 0.551 nan 8.150 nan 0.000 0.448 67 R N 0.065 120.570 120.500 0.008 0.000 2.152 67 R HA -0.108 4.228 4.340 -0.006 0.000 0.232 67 R C 1.750 178.046 176.300 -0.007 0.000 1.117 67 R CA 1.446 57.518 56.100 -0.047 0.000 0.981 67 R CB -0.251 29.941 30.300 -0.180 0.000 0.870 67 R HN 0.508 nan 8.270 nan 0.000 0.451 68 K N -0.332 120.065 120.400 -0.004 0.000 2.360 68 K HA -0.149 4.167 4.320 -0.006 0.000 0.201 68 K C 0.910 177.354 176.600 -0.261 0.000 1.046 68 K CA 1.150 57.356 56.287 -0.135 0.000 0.945 68 K CB 0.033 32.409 32.500 -0.206 0.000 0.750 68 K HN 0.306 nan 8.250 nan 0.000 0.464 69 Y N -0.328 119.956 120.300 -0.026 0.000 2.466 69 Y HA 0.136 4.683 4.550 -0.006 0.000 0.272 69 Y C 1.420 177.300 175.900 -0.033 0.000 1.169 69 Y CA 0.273 58.357 58.100 -0.027 0.000 1.285 69 Y CB 0.877 39.318 38.460 -0.031 0.000 1.078 69 Y HN 0.209 nan 8.280 nan 0.000 0.523 70 G N 0.706 109.545 108.800 0.065 0.000 2.141 70 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.242 70 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.242 70 G C 0.077 174.984 174.900 0.013 0.000 0.982 70 G CA -0.165 44.949 45.100 0.024 0.000 0.662 70 G HN 0.280 nan 8.290 nan 0.000 0.527 71 I N 1.761 122.342 120.570 0.018 0.000 2.529 71 I HA 0.405 4.571 4.170 -0.006 0.000 0.284 71 I C 0.548 176.634 176.117 -0.051 0.000 1.082 71 I CA 0.129 61.418 61.300 -0.018 0.000 1.406 71 I CB 1.277 39.261 38.000 -0.026 0.000 1.405 71 I HN 0.119 nan 8.210 nan 0.000 0.548 72 S N 5.477 121.145 115.700 -0.053 0.000 2.566 72 S HA 0.491 4.957 4.470 -0.006 0.000 0.298 72 S C -0.228 174.331 174.600 -0.068 0.000 1.083 72 S CA -0.915 57.245 58.200 -0.066 0.000 0.978 72 S CB 1.777 64.948 63.200 -0.049 0.000 1.073 72 S HN 0.495 nan 8.310 nan 0.000 0.491 73 R N 1.296 121.747 120.500 -0.081 0.000 2.638 73 R HA 0.021 4.357 4.340 -0.006 0.000 0.268 73 R C 0.331 176.599 176.300 -0.053 0.000 1.006 73 R CA 0.531 56.584 56.100 -0.079 0.000 1.088 73 R CB -0.022 30.224 30.300 -0.090 0.000 0.950 73 R HN 0.637 nan 8.270 nan 0.000 0.419 74 M N -0.241 119.333 119.600 -0.043 0.000 2.931 74 M HA -0.240 4.237 4.480 -0.006 0.000 0.190 74 M C -0.672 175.621 176.300 -0.011 0.000 0.626 74 M CA 0.873 56.161 55.300 -0.020 0.000 0.722 74 M CB -2.133 30.457 32.600 -0.016 0.000 2.597 74 M HN 0.643 nan 8.290 nan 0.000 0.299 75 D N 1.841 122.229 120.400 -0.021 0.000 2.419 75 D HA 0.244 4.880 4.640 -0.006 0.000 0.236 75 D C 1.080 177.381 176.300 0.001 0.000 1.165 75 D CA 0.964 54.956 54.000 -0.013 0.000 0.882 75 D CB 0.660 41.445 40.800 -0.026 0.000 1.201 75 D HN 0.482 nan 8.370 nan 0.000 0.443 76 T N -1.131 113.432 114.554 0.016 0.000 2.899 76 T HA 0.176 4.522 4.350 -0.006 0.000 0.284 76 T C 1.380 176.095 174.700 0.025 0.000 1.004 76 T CA -0.812 61.312 62.100 0.039 0.000 1.043 76 T CB 0.910 69.812 68.868 0.056 0.000 1.013 76 T HN 0.220 nan 8.240 nan 0.000 0.518 77 I N 1.070 121.671 120.570 0.052 0.000 2.286 77 I HA -0.127 4.040 4.170 -0.006 0.000 0.248 77 I C 2.386 178.514 176.117 0.019 0.000 1.115 77 I CA 1.519 62.829 61.300 0.016 0.000 1.392 77 I CB -0.651 37.395 38.000 0.076 0.000 1.065 77 I HN 0.619 nan 8.210 nan 0.000 0.418 78 Q N 0.436 120.274 119.800 0.064 0.000 2.084 78 Q HA -0.230 4.107 4.340 -0.006 0.000 0.202 78 Q C 2.198 178.210 176.000 0.021 0.000 0.978 78 Q CA 1.910 57.745 55.803 0.054 0.000 0.844 78 Q CB -0.431 28.349 28.738 0.069 0.000 0.898 78 Q HN 0.643 nan 8.270 nan 0.000 0.426 79 E N 0.656 120.866 120.200 0.017 0.000 2.077 79 E HA -0.151 4.195 4.350 -0.006 0.000 0.193 79 E C 1.910 178.502 176.600 -0.014 0.000 0.989 79 E CA 1.061 57.463 56.400 0.004 0.000 0.800 79 E CB -0.107 29.596 29.700 0.005 0.000 0.746 79 E HN 0.346 nan 8.360 nan 0.000 0.452 80 A N 0.881 123.682 122.820 -0.033 0.000 1.930 80 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 80 A C 2.143 179.676 177.584 -0.084 0.000 1.175 80 A CA 0.922 52.921 52.037 -0.064 0.000 0.627 80 A CB -0.505 18.438 19.000 -0.095 0.000 0.815 80 A HN 0.137 nan 8.150 nan 0.000 0.443 81 L N -0.744 120.434 121.223 -0.075 0.000 2.201 81 L HA -0.155 4.181 4.340 -0.006 0.000 0.212 81 L C 2.337 179.175 176.870 -0.052 0.000 1.105 81 L CA 1.337 56.130 54.840 -0.078 0.000 0.775 81 L CB -0.261 41.770 42.059 -0.045 0.000 0.913 81 L HN 0.328 nan 8.230 nan 0.000 0.440 82 K N -0.144 120.240 120.400 -0.026 0.000 2.362 82 K HA -0.121 4.195 4.320 -0.006 0.000 0.200 82 K C 1.789 178.384 176.600 -0.008 0.000 1.046 82 K CA 0.877 57.158 56.287 -0.011 0.000 0.952 82 K CB 0.087 32.588 32.500 0.002 0.000 0.753 82 K HN 0.290 nan 8.250 nan 0.000 0.466 83 K N -0.701 119.688 120.400 -0.019 0.000 2.334 83 K HA 0.074 4.390 4.320 -0.006 0.000 0.195 83 K C 0.172 176.767 176.600 -0.008 0.000 1.045 83 K CA 0.156 56.453 56.287 0.017 0.000 1.004 83 K CB 0.743 33.263 32.500 0.032 0.000 0.837 83 K HN 0.017 nan 8.250 nan 0.000 0.510 84 C N 1.546 120.750 119.300 -0.160 0.000 2.781 84 C HA 0.192 4.649 4.460 -0.006 0.000 0.348 84 C C 1.523 176.338 174.990 -0.292 0.000 1.051 84 C CA -0.720 58.040 59.018 -0.431 0.000 1.347 84 C CB 0.229 27.510 27.740 -0.765 0.000 1.846 84 C HN 0.535 nan 8.230 nan 0.000 0.473 85 S N 2.988 118.572 115.700 -0.193 0.000 2.399 85 S HA -0.101 4.365 4.470 -0.006 0.000 0.231 85 S C 0.749 175.275 174.600 -0.124 0.000 1.022 85 S CA 1.257 59.390 58.200 -0.112 0.000 0.983 85 S CB -0.245 62.926 63.200 -0.048 0.000 0.803 85 S HN 0.862 nan 8.310 nan 0.000 0.480 86 N N 1.646 120.244 118.700 -0.171 0.000 2.546 86 N HA 0.298 5.034 4.740 -0.006 0.000 0.286 86 N C -0.605 174.801 175.510 -0.172 0.000 1.259 86 N CA -0.309 52.664 53.050 -0.128 0.000 0.939 86 N CB 0.336 38.779 38.487 -0.072 0.000 1.243 86 N HN 0.315 nan 8.380 nan 0.000 0.511 87 L N 1.030 122.120 121.223 -0.222 0.000 2.485 87 L HA 0.147 4.483 4.340 -0.006 0.000 0.275 87 L C 0.091 176.848 176.870 -0.188 0.000 1.207 87 L CA 0.491 55.192 54.840 -0.232 0.000 0.855 87 L CB 0.360 42.264 42.059 -0.258 0.000 1.114 87 L HN 0.153 nan 8.230 nan 0.000 0.485 88 I N 7.120 127.588 120.570 -0.170 0.000 2.557 88 I HA 0.280 4.446 4.170 -0.006 0.000 0.277 88 I C -2.160 173.836 176.117 -0.201 0.000 1.106 88 I CA -1.652 59.565 61.300 -0.139 0.000 1.180 88 I CB 0.717 38.676 38.000 -0.068 0.000 1.392 88 I HN 0.507 nan 8.210 nan 0.000 0.506 89 P HA 0.334 nan 4.420 nan 0.000 0.281 89 P C -0.572 176.571 177.300 -0.262 0.000 1.252 89 P CA 0.000 62.769 63.100 -0.552 0.000 0.778 89 P CB 1.408 32.295 31.700 -1.355 0.000 0.895 90 I N 2.858 123.389 120.570 -0.064 0.000 2.439 90 I HA 0.243 4.409 4.170 -0.006 0.000 0.285 90 I C 0.702 176.975 176.117 0.260 0.000 1.021 90 I CA -0.867 60.536 61.300 0.171 0.000 1.091 90 I CB 1.454 39.513 38.000 0.097 0.000 1.242 90 I HN 0.424 nan 8.210 nan 0.000 0.439 91 H N 5.068 124.367 119.070 0.381 0.000 2.707 91 H HA 0.127 4.680 4.556 -0.005 0.000 0.359 91 H C 0.074 175.540 175.328 0.229 0.000 1.113 91 H CA 0.152 56.373 56.048 0.288 0.000 1.422 91 H CB 1.471 31.386 29.762 0.255 0.000 1.443 91 H HN 0.726 nan 8.280 nan 0.000 0.591 92 T N 1.361 115.830 114.554 -0.142 0.000 2.855 92 T HA 0.265 4.611 4.350 -0.006 0.000 0.322 92 T C 0.602 175.292 174.700 -0.016 0.000 1.088 92 T CA -0.338 61.745 62.100 -0.029 0.000 1.104 92 T CB 0.405 69.158 68.868 -0.190 0.000 0.996 92 T HN 0.678 nan 8.240 nan 0.000 0.549 93 A N 1.671 124.161 122.820 -0.550 0.000 2.492 93 A HA 0.551 4.867 4.320 -0.006 0.000 0.236 93 A C 0.630 178.061 177.584 -0.256 0.000 1.078 93 A CA -0.094 51.520 52.037 -0.705 0.000 0.773 93 A CB -0.444 17.849 19.000 -1.177 0.000 1.023 93 A HN 1.973 nan 8.150 nan 0.000 0.504 94 V N -2.061 117.796 119.914 -0.095 0.000 3.087 94 V HA 0.788 4.904 4.120 -0.006 0.000 0.306 94 V C -0.836 175.331 176.094 0.122 0.000 1.187 94 V CA -1.072 61.293 62.300 0.110 0.000 0.999 94 V CB 1.491 33.442 31.823 0.214 0.000 1.049 94 V HN 0.677 nan 8.190 nan 0.000 0.431 95 F N 1.449 121.557 119.950 0.264 0.000 2.399 95 F HA 0.643 5.166 4.527 -0.007 0.000 0.334 95 F C 0.528 176.465 175.800 0.229 0.000 1.097 95 F CA -0.303 57.809 58.000 0.187 0.000 1.076 95 F CB 1.668 40.786 39.000 0.197 0.000 1.162 95 F HN 0.582 nan 8.300 nan 0.000 0.495 96 K N 3.060 123.596 120.400 0.225 0.000 2.183 96 K HA 0.231 4.547 4.320 -0.006 0.000 0.274 96 K C -0.357 176.185 176.600 -0.096 0.000 1.009 96 K CA -0.846 55.436 56.287 -0.008 0.000 0.888 96 K CB 0.952 33.411 32.500 -0.069 0.000 1.078 96 K HN 0.569 nan 8.250 nan 0.000 0.459 97 K N 2.346 122.599 120.400 -0.246 0.000 2.511 97 K HA -0.028 4.288 4.320 -0.006 0.000 0.280 97 K C 0.629 177.046 176.600 -0.304 0.000 1.008 97 K CA 1.602 57.633 56.287 -0.425 0.000 1.050 97 K CB 0.088 32.131 32.500 -0.762 0.000 0.889 97 K HN 0.825 nan 8.250 nan 0.000 0.484 98 G N 2.531 111.175 108.800 -0.260 0.000 2.195 98 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.246 98 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.246 98 G C -0.229 174.622 174.900 -0.082 0.000 0.984 98 G CA 0.301 45.301 45.100 -0.165 0.000 0.633 98 G HN 0.634 nan 8.290 nan 0.000 0.525 99 E N 0.026 120.180 120.200 -0.076 0.000 2.299 99 E HA 0.535 4.881 4.350 -0.006 0.000 0.260 99 E C -0.334 176.287 176.600 0.034 0.000 0.944 99 E CA -0.196 56.177 56.400 -0.044 0.000 0.815 99 E CB 1.066 30.613 29.700 -0.255 0.000 1.252 99 E HN 0.219 nan 8.360 nan 0.000 0.418 100 D N -0.136 120.356 120.400 0.152 0.000 2.599 100 D HA 0.133 4.769 4.640 -0.006 0.000 0.249 100 D C -0.422 176.149 176.300 0.450 0.000 1.313 100 D CA -0.325 53.839 54.000 0.274 0.000 0.815 100 D CB -0.361 40.568 40.800 0.214 0.000 1.077 100 D HN 0.264 nan 8.370 nan 0.000 0.492 101 F N -1.204 118.917 119.950 0.285 0.000 2.626 101 F HA 0.745 5.268 4.527 -0.007 0.000 0.311 101 F C -0.907 174.753 175.800 -0.233 0.000 1.088 101 F CA -1.794 56.228 58.000 0.037 0.000 0.949 101 F CB 1.051 39.969 39.000 -0.136 0.000 1.322 101 F HN -0.067 nan 8.300 nan 0.000 0.461 102 W N 2.139 123.048 121.300 -0.651 0.000 2.578 102 W HA 0.792 5.451 4.660 -0.001 0.000 0.353 102 W C -1.619 174.711 176.519 -0.315 0.000 1.088 102 W CA -0.874 55.908 57.345 -0.938 0.000 1.235 102 W CB 1.209 29.852 29.460 -1.362 0.000 1.362 102 W HN 1.046 nan 8.180 nan 0.000 0.592 103 Q N 0.655 120.464 119.800 0.014 0.000 2.630 103 Q HA 0.388 4.724 4.340 -0.006 0.000 0.295 103 Q C -2.331 173.605 176.000 -0.106 0.000 0.944 103 Q CA -0.909 54.887 55.803 -0.012 0.000 0.766 103 Q CB 1.946 30.640 28.738 -0.072 0.000 1.471 103 Q HN 0.550 nan 8.270 nan 0.000 0.416 104 Y N 0.734 121.018 120.300 -0.026 0.000 2.299 104 Y HA 0.290 4.835 4.550 -0.008 0.000 0.326 104 Y C -0.013 175.748 175.900 -0.232 0.000 1.164 104 Y CA -0.096 57.976 58.100 -0.047 0.000 1.234 104 Y CB 1.085 39.565 38.460 0.033 0.000 1.219 104 Y HN 0.495 nan 8.280 nan 0.000 0.497 105 H N 3.144 122.338 119.070 0.207 0.000 2.572 105 H HA 0.139 4.689 4.556 -0.010 0.000 0.248 105 H C -0.793 174.606 175.328 0.119 0.000 1.397 105 H CA -0.837 55.275 56.048 0.105 0.000 1.319 105 H CB 0.051 29.810 29.762 -0.005 0.000 1.452 105 H HN 0.714 nan 8.280 nan 0.000 0.535 106 D N 0.963 121.484 120.400 0.203 0.000 2.472 106 D HA 0.048 4.684 4.640 -0.006 0.000 0.237 106 D C 1.549 177.929 176.300 0.135 0.000 1.141 106 D CA 1.182 55.275 54.000 0.155 0.000 0.875 106 D CB 0.970 41.824 40.800 0.091 0.000 1.192 106 D HN 0.840 nan 8.370 nan 0.000 0.450 107 G N 0.858 109.749 108.800 0.151 0.000 2.184 107 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.264 107 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.264 107 G C 0.226 175.128 174.900 0.003 0.000 0.975 107 G CA 0.412 45.578 45.100 0.110 0.000 0.642 107 G HN 0.626 nan 8.290 nan 0.000 0.536 108 C N -0.252 119.027 119.300 -0.036 0.000 2.493 108 C HA 1.016 5.473 4.460 -0.006 0.000 0.326 108 C C 0.804 175.462 174.990 -0.553 0.000 1.200 108 C CA 0.438 59.310 59.018 -0.244 0.000 1.739 108 C CB 1.094 28.742 27.740 -0.153 0.000 2.300 108 C HN 1.808 nan 8.230 nan 0.000 0.500 109 G N 0.806 109.126 108.800 -0.800 0.000 2.356 109 G HA2 0.311 4.267 3.960 -0.006 0.000 0.300 109 G HA3 0.311 4.267 3.960 -0.006 0.000 0.300 109 G C 0.411 174.829 174.900 -0.803 0.000 1.331 109 G CA 0.310 44.791 45.100 -1.032 0.000 0.905 109 G HN 1.073 nan 8.290 nan 0.000 0.587 110 S N -1.357 114.142 115.700 -0.336 0.000 2.423 110 S HA -0.112 4.355 4.470 -0.006 0.000 0.231 110 S C 1.957 176.557 174.600 0.001 0.000 1.014 110 S CA 2.138 60.305 58.200 -0.055 0.000 0.965 110 S CB -0.623 62.670 63.200 0.155 0.000 0.785 110 S HN 1.488 nan 8.310 nan 0.000 0.495 111 W N 1.920 123.258 121.300 0.064 0.000 2.699 111 W HA 0.458 5.116 4.660 -0.004 0.000 0.249 111 W C -0.146 176.394 176.519 0.035 0.000 1.280 111 W CA -0.377 56.996 57.345 0.046 0.000 1.345 111 W CB -0.701 28.785 29.460 0.043 0.000 1.128 111 W HN -0.046 nan 8.180 nan 0.000 0.642 112 V N 2.836 122.479 119.914 -0.451 0.000 2.498 112 V HA 0.276 4.393 4.120 -0.006 0.000 0.279 112 V C 1.594 177.619 176.094 -0.116 0.000 1.048 112 V CA 0.608 62.749 62.300 -0.265 0.000 0.967 112 V CB 0.494 32.081 31.823 -0.393 0.000 0.988 112 V HN 0.343 nan 8.190 nan 0.000 0.473 113 Q N 3.028 122.806 119.800 -0.036 0.000 2.016 113 Q HA -0.153 4.184 4.340 -0.006 0.000 0.200 113 Q C 1.210 177.189 176.000 -0.034 0.000 0.978 113 Q CA 1.681 57.475 55.803 -0.016 0.000 0.833 113 Q CB -0.477 28.266 28.738 0.008 0.000 0.895 113 Q HN 0.860 nan 8.270 nan 0.000 0.427 114 D N 0.596 120.972 120.400 -0.040 0.000 2.570 114 D HA 0.004 4.640 4.640 -0.006 0.000 0.243 114 D C -1.705 174.562 176.300 -0.054 0.000 1.171 114 D CA -1.426 52.550 54.000 -0.040 0.000 0.879 114 D CB 1.355 42.132 40.800 -0.038 0.000 1.143 114 D HN 0.154 nan 8.370 nan 0.000 0.511 115 P HA -0.024 nan 4.420 nan 0.000 0.226 115 P C 0.661 177.934 177.300 -0.045 0.000 1.153 115 P CA 0.725 63.801 63.100 -0.040 0.000 0.777 115 P CB 0.201 31.887 31.700 -0.024 0.000 0.794 116 A N -0.427 122.367 122.820 -0.043 0.000 2.206 116 A HA -0.020 4.296 4.320 -0.006 0.000 0.211 116 A C 1.366 178.910 177.584 -0.067 0.000 1.158 116 A CA 0.901 52.912 52.037 -0.043 0.000 0.761 116 A CB -0.576 18.408 19.000 -0.027 0.000 0.801 116 A HN 0.141 nan 8.150 nan 0.000 0.473 117 K N 0.666 121.011 120.400 -0.091 0.000 3.045 117 K HA 0.194 4.511 4.320 -0.006 0.000 0.211 117 K C -0.658 175.823 176.600 -0.198 0.000 1.141 117 K CA -0.230 55.978 56.287 -0.132 0.000 1.036 117 K CB 0.528 32.960 32.500 -0.113 0.000 0.851 117 K HN 0.291 nan 8.250 nan 0.000 0.462 118 Q N 0.612 120.309 119.800 -0.172 0.000 2.214 118 Q HA 0.412 4.749 4.340 -0.006 0.000 0.251 118 Q C -0.036 175.830 176.000 -0.223 0.000 0.936 118 Q CA -0.378 55.316 55.803 -0.183 0.000 0.894 118 Q CB 1.915 30.594 28.738 -0.097 0.000 1.252 118 Q HN 0.297 nan 8.270 nan 0.000 0.448 119 I N 1.026 121.446 120.570 -0.251 0.000 2.503 119 I HA 0.124 4.290 4.170 -0.006 0.000 0.277 119 I C 0.272 176.384 176.117 -0.008 0.000 1.078 119 I CA -0.489 60.604 61.300 -0.346 0.000 1.184 119 I CB 1.300 38.945 38.000 -0.591 0.000 1.353 119 I HN 0.331 nan 8.210 nan 0.000 0.490 120 S N 3.506 119.301 115.700 0.159 0.000 2.533 120 S HA 0.044 4.510 4.470 -0.006 0.000 0.282 120 S C 1.185 175.965 174.600 0.300 0.000 1.304 120 S CA -0.223 58.112 58.200 0.225 0.000 1.063 120 S CB 1.250 64.562 63.200 0.188 0.000 0.881 120 S HN 0.491 nan 8.310 nan 0.000 0.493 121 V N 4.712 124.638 119.914 0.020 0.000 2.720 121 V HA -0.062 4.054 4.120 -0.006 0.000 0.256 121 V C 1.808 177.798 176.094 -0.173 0.000 1.082 121 V CA 2.125 64.166 62.300 -0.431 0.000 1.101 121 V CB -0.627 30.811 31.823 -0.642 0.000 0.693 121 V HN 0.918 nan 8.190 nan 0.000 0.479 122 E N -0.184 120.020 120.200 0.006 0.000 2.208 122 E HA -0.126 4.220 4.350 -0.006 0.000 0.193 122 E C 1.532 178.264 176.600 0.221 0.000 0.988 122 E CA 1.398 57.850 56.400 0.087 0.000 0.828 122 E CB -0.058 29.675 29.700 0.055 0.000 0.763 122 E HN 0.645 nan 8.360 nan 0.000 0.478 123 D N -1.975 118.529 120.400 0.173 0.000 2.469 123 D HA 0.114 4.750 4.640 -0.006 0.000 0.213 123 D C -0.718 175.482 176.300 -0.166 0.000 1.135 123 D CA 0.106 54.084 54.000 -0.038 0.000 0.834 123 D CB 0.438 41.121 40.800 -0.195 0.000 1.009 123 D HN 0.101 nan 8.370 nan 0.000 0.507 124 H N -0.777 118.554 119.070 0.436 0.000 2.865 124 H HA 0.473 5.024 4.556 -0.008 0.000 0.372 124 H C -0.476 175.297 175.328 0.741 0.000 1.173 124 H CA -1.008 55.365 56.048 0.542 0.000 1.147 124 H CB 1.596 31.671 29.762 0.522 0.000 1.805 124 H HN -0.204 nan 8.280 nan 0.000 0.553 125 K N 0.525 121.430 120.400 0.842 0.000 2.340 125 K HA 0.661 4.978 4.320 -0.006 0.000 0.244 125 K C -1.284 175.687 176.600 0.619 0.000 0.973 125 K CA -0.912 55.821 56.287 0.744 0.000 0.828 125 K CB 1.766 34.629 32.500 0.604 0.000 1.226 125 K HN 0.260 nan 8.250 nan 0.000 0.437 126 V N 1.637 121.819 119.914 0.446 0.000 2.715 126 V HA 0.113 4.230 4.120 -0.006 0.000 0.299 126 V C -0.042 176.176 176.094 0.205 0.000 1.054 126 V CA -0.275 62.131 62.300 0.177 0.000 1.077 126 V CB 1.283 33.127 31.823 0.035 0.000 0.972 126 V HN 0.830 nan 8.190 nan 0.000 0.484 127 S N 4.242 119.937 115.700 -0.008 0.000 2.438 127 S HA 0.489 4.956 4.470 -0.006 0.000 0.316 127 S C 0.397 174.745 174.600 -0.420 0.000 1.084 127 S CA -0.734 57.329 58.200 -0.228 0.000 1.107 127 S CB 0.558 63.306 63.200 -0.753 0.000 0.981 127 S HN 0.602 nan 8.310 nan 0.000 0.466 128 L N 3.864 124.926 121.223 -0.269 0.000 2.611 128 L HA 0.243 4.579 4.340 -0.006 0.000 0.229 128 L C 2.033 178.637 176.870 -0.444 0.000 1.137 128 L CA 0.013 54.705 54.840 -0.246 0.000 0.901 128 L CB -0.203 41.865 42.059 0.016 0.000 1.098 128 L HN 0.566 nan 8.230 nan 0.000 0.456 129 E N 1.486 121.313 120.200 -0.621 0.000 2.118 129 E HA -0.158 4.188 4.350 -0.006 0.000 0.195 129 E C -0.647 175.640 176.600 -0.522 0.000 0.992 129 E CA 1.492 57.583 56.400 -0.515 0.000 0.804 129 E CB -0.786 28.582 29.700 -0.553 0.000 0.741 129 E HN 0.265 nan 8.360 nan 0.000 0.458 130 P HA -0.149 nan 4.420 nan 0.000 0.218 130 P C 0.684 177.668 177.300 -0.525 0.000 1.148 130 P CA 1.363 64.105 63.100 -0.597 0.000 0.822 130 P CB -0.154 31.143 31.700 -0.672 0.000 0.784 131 Y N -0.755 119.329 120.300 -0.360 0.000 2.243 131 Y HA -0.008 4.539 4.550 -0.005 0.000 0.293 131 Y C 2.590 178.488 175.900 -0.004 0.000 1.124 131 Y CA 0.491 58.368 58.100 -0.371 0.000 1.159 131 Y CB -0.643 37.296 38.460 -0.868 0.000 1.008 131 Y HN -0.215 nan 8.280 nan 0.000 0.527 132 R N 0.462 121.001 120.500 0.065 0.000 2.081 132 R HA -0.150 4.186 4.340 -0.006 0.000 0.235 132 R C 2.299 178.674 176.300 0.125 0.000 1.131 132 R CA 1.512 57.686 56.100 0.123 0.000 0.960 132 R CB -0.322 30.018 30.300 0.066 0.000 0.856 132 R HN 0.345 nan 8.270 nan 0.000 0.436 133 R N 0.429 120.968 120.500 0.066 0.000 2.073 133 R HA -0.112 4.224 4.340 -0.006 0.000 0.234 133 R C 2.174 178.556 176.300 0.135 0.000 1.134 133 R CA 1.235 57.388 56.100 0.087 0.000 0.952 133 R CB -0.076 30.263 30.300 0.065 0.000 0.850 133 R HN 0.197 nan 8.270 nan 0.000 0.433 134 E N 0.133 120.439 120.200 0.177 0.000 2.106 134 E HA -0.145 4.201 4.350 -0.006 0.000 0.192 134 E C 1.950 178.755 176.600 0.342 0.000 0.984 134 E CA 0.949 57.523 56.400 0.291 0.000 0.806 134 E CB -0.290 29.610 29.700 0.333 0.000 0.750 134 E HN 0.146 nan 8.360 nan 0.000 0.458 135 S N 0.574 116.491 115.700 0.363 0.000 2.370 135 S HA -0.159 4.307 4.470 -0.006 0.000 0.226 135 S C 1.934 176.643 174.600 0.182 0.000 1.033 135 S CA 1.073 59.413 58.200 0.233 0.000 1.011 135 S CB 0.027 63.357 63.200 0.216 0.000 0.852 135 S HN 0.194 nan 8.310 nan 0.000 0.457 136 R N 0.532 121.141 120.500 0.182 0.000 2.092 136 R HA 0.041 4.377 4.340 -0.006 0.000 0.231 136 R C 2.491 178.877 176.300 0.144 0.000 1.119 136 R CA 1.158 57.368 56.100 0.183 0.000 0.970 136 R CB -0.191 30.220 30.300 0.184 0.000 0.864 136 R HN 0.413 nan 8.270 nan 0.000 0.440 137 K N 0.541 121.011 120.400 0.117 0.000 2.057 137 K HA -0.086 4.231 4.320 -0.006 0.000 0.207 137 K C 2.191 178.820 176.600 0.047 0.000 1.049 137 K CA 1.384 57.714 56.287 0.072 0.000 0.931 137 K CB -0.145 32.405 32.500 0.084 0.000 0.714 137 K HN 0.122 nan 8.250 nan 0.000 0.440 138 A N 1.579 124.445 122.820 0.078 0.000 1.877 138 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 138 A C 2.124 179.697 177.584 -0.019 0.000 1.186 138 A CA 1.172 53.180 52.037 -0.047 0.000 0.620 138 A CB -0.591 18.441 19.000 0.053 0.000 0.822 138 A HN 0.225 nan 8.150 nan 0.000 0.443 139 L N -0.088 121.253 121.223 0.197 0.000 2.042 139 L HA -0.151 4.185 4.340 -0.006 0.000 0.210 139 L C 2.707 179.718 176.870 0.235 0.000 1.076 139 L CA 2.270 57.291 54.840 0.302 0.000 0.749 139 L CB -0.771 41.428 42.059 0.234 0.000 0.893 139 L HN 0.369 nan 8.230 nan 0.000 0.432 140 A N -0.546 122.370 122.820 0.160 0.000 1.940 140 A HA -0.205 4.111 4.320 -0.006 0.000 0.219 140 A C 2.265 179.930 177.584 0.137 0.000 1.176 140 A CA 2.205 54.327 52.037 0.141 0.000 0.631 140 A CB -0.855 18.190 19.000 0.075 0.000 0.814 140 A HN 0.534 nan 8.150 nan 0.000 0.446 141 I N -1.942 118.648 120.570 0.033 0.000 2.286 141 I HA -0.195 3.971 4.170 -0.006 0.000 0.245 141 I C 2.246 178.477 176.117 0.190 0.000 1.104 141 I CA 1.150 62.472 61.300 0.037 0.000 1.397 141 I CB -0.368 37.522 38.000 -0.183 0.000 1.072 141 I HN 0.350 nan 8.210 nan 0.000 0.417 142 F N 1.196 121.256 119.950 0.183 0.000 2.134 142 F HA -0.212 4.312 4.527 -0.006 0.000 0.299 142 F C 2.490 178.370 175.800 0.133 0.000 1.097 142 F CA 1.218 59.300 58.000 0.135 0.000 1.264 142 F CB -0.331 38.709 39.000 0.067 0.000 1.001 142 F HN -0.098 nan 8.300 nan 0.000 0.479 143 K N -0.965 119.636 120.400 0.335 0.000 2.217 143 K HA -0.206 4.110 4.320 -0.006 0.000 0.202 143 K C 1.782 178.521 176.600 0.232 0.000 1.051 143 K CA 1.312 57.737 56.287 0.231 0.000 0.952 143 K CB -0.424 32.194 32.500 0.196 0.000 0.736 143 K HN 0.417 nan 8.250 nan 0.000 0.453 144 W N 1.525 122.871 121.300 0.076 0.000 2.402 144 W HA -0.124 4.533 4.660 -0.005 0.000 0.286 144 W C 1.838 178.389 176.519 0.053 0.000 1.221 144 W CA 1.578 58.953 57.345 0.051 0.000 1.257 144 W CB -0.067 29.411 29.460 0.030 0.000 1.120 144 W HN -0.017 nan 8.180 nan 0.000 0.551 145 A N -0.865 121.916 122.820 -0.066 0.000 2.081 145 A HA 0.170 4.487 4.320 -0.006 0.000 0.214 145 A C 0.514 178.006 177.584 -0.152 0.000 1.158 145 A CA 1.016 52.868 52.037 -0.307 0.000 0.724 145 A CB -0.642 18.326 19.000 -0.053 0.000 0.826 145 A HN 0.259 nan 8.150 nan 0.000 0.463 146 C N 0.245 119.528 119.300 -0.027 0.000 2.782 146 C HA 0.503 4.960 4.460 -0.006 0.000 0.328 146 C C 0.065 175.064 174.990 0.015 0.000 1.145 146 C CA -0.257 58.759 59.018 -0.002 0.000 1.358 146 C CB 1.294 29.057 27.740 0.040 0.000 1.841 146 C HN 0.584 nan 8.230 nan 0.000 0.477 147 D N 2.748 123.148 120.400 0.000 0.000 2.349 147 D HA 0.124 4.760 4.640 -0.006 0.000 0.224 147 D C 0.047 176.354 176.300 0.011 0.000 1.029 147 D CA 0.354 54.358 54.000 0.008 0.000 0.879 147 D CB 0.125 40.925 40.800 -0.001 0.000 0.906 147 D HN 0.330 nan 8.370 nan 0.000 0.528 148 L N 0.721 121.950 121.223 0.011 0.000 2.568 148 L HA 0.407 4.743 4.340 -0.006 0.000 0.262 148 L C -1.756 175.115 176.870 0.002 0.000 0.980 148 L CA -0.803 54.039 54.840 0.002 0.000 0.882 148 L CB 1.971 44.025 42.059 -0.009 0.000 1.198 148 L HN -0.180 nan 8.230 nan 0.000 0.425 149 V N 3.885 123.803 119.914 0.007 0.000 2.531 149 V HA 0.519 4.635 4.120 -0.006 0.000 0.301 149 V C -0.376 175.715 176.094 -0.006 0.000 1.034 149 V CA -0.626 61.674 62.300 -0.000 0.000 0.865 149 V CB 1.967 33.811 31.823 0.035 0.000 0.995 149 V HN 0.715 nan 8.190 nan 0.000 0.424 150 E N 3.683 123.883 120.200 0.002 0.000 2.113 150 E HA 0.466 4.812 4.350 -0.006 0.000 0.273 150 E C -0.261 176.346 176.600 0.012 0.000 0.924 150 E CA -1.027 55.382 56.400 0.015 0.000 0.764 150 E CB 1.068 30.789 29.700 0.036 0.000 1.104 150 E HN 0.594 nan 8.360 nan 0.000 0.406 151 R N 3.907 124.403 120.500 -0.006 0.000 2.291 151 R HA 0.200 4.537 4.340 -0.006 0.000 0.333 151 R C -0.094 176.205 176.300 -0.002 0.000 1.082 151 R CA 0.663 56.751 56.100 -0.020 0.000 0.948 151 R CB 0.444 30.746 30.300 0.004 0.000 1.009 151 R HN 0.551 nan 8.270 nan 0.000 0.460 152 A N 2.982 125.795 122.820 -0.012 0.000 2.044 152 A HA 0.218 4.534 4.320 -0.006 0.000 0.213 152 A C 0.252 177.839 177.584 0.005 0.000 1.169 152 A CA 0.924 52.976 52.037 0.025 0.000 0.724 152 A CB -0.054 19.001 19.000 0.092 0.000 0.840 152 A HN 0.839 nan 8.150 nan 0.000 0.463 153 S N -2.672 113.016 115.700 -0.021 0.000 2.683 153 S HA 0.371 4.837 4.470 -0.006 0.000 0.269 153 S C 0.568 175.164 174.600 -0.007 0.000 1.165 153 S CA 0.099 58.303 58.200 0.007 0.000 0.840 153 S CB -0.075 63.134 63.200 0.014 0.000 1.169 153 S HN 0.310 nan 8.310 nan 0.000 0.490 154 I N 1.248 121.844 120.570 0.043 0.000 2.423 154 I HA -0.155 4.012 4.170 -0.006 0.000 0.254 154 I C 1.112 177.172 176.117 -0.096 0.000 1.151 154 I CA 2.436 63.787 61.300 0.086 0.000 1.421 154 I CB -0.093 38.070 38.000 0.272 0.000 1.079 154 I HN 0.826 nan 8.210 nan 0.000 0.431 155 D N -0.818 119.458 120.400 -0.206 0.000 2.540 155 D HA 0.104 4.741 4.640 -0.006 0.000 0.229 155 D C -0.032 176.054 176.300 -0.357 0.000 1.250 155 D CA -0.172 53.535 54.000 -0.489 0.000 0.817 155 D CB 0.047 40.469 40.800 -0.630 0.000 1.060 155 D HN 0.328 nan 8.370 nan 0.000 0.508 156 E N 0.108 120.139 120.200 -0.281 0.000 2.238 156 E HA 0.534 4.880 4.350 -0.006 0.000 0.267 156 E C -0.678 175.663 176.600 -0.432 0.000 0.887 156 E CA -1.188 54.967 56.400 -0.408 0.000 0.769 156 E CB 3.030 32.560 29.700 -0.283 0.000 1.187 156 E HN 0.111 nan 8.360 nan 0.000 0.416 157 V N -0.740 118.775 119.914 -0.666 0.000 3.007 157 V HA 0.636 4.752 4.120 -0.006 0.000 0.311 157 V C -1.080 174.622 176.094 -0.654 0.000 1.120 157 V CA -0.969 60.988 62.300 -0.571 0.000 0.980 157 V CB 1.166 32.552 31.823 -0.728 0.000 1.033 157 V HN 0.505 nan 8.190 nan 0.000 0.429 158 F N 2.645 122.450 119.950 -0.242 0.000 2.422 158 F HA 0.782 5.305 4.527 -0.006 0.000 0.333 158 F C 0.052 175.736 175.800 -0.194 0.000 1.095 158 F CA -0.723 57.176 58.000 -0.168 0.000 1.038 158 F CB 1.851 40.787 39.000 -0.105 0.000 1.156 158 F HN 0.336 nan 8.300 nan 0.000 0.483 159 L N 2.160 123.401 121.223 0.030 0.000 2.362 159 L HA 0.378 4.715 4.340 -0.006 0.000 0.275 159 L C -1.096 175.790 176.870 0.027 0.000 0.998 159 L CA -0.927 53.908 54.840 -0.008 0.000 0.820 159 L CB 1.899 43.930 42.059 -0.047 0.000 1.270 159 L HN 0.466 nan 8.230 nan 0.000 0.415 160 D N 3.355 123.762 120.400 0.012 0.000 2.380 160 D HA 0.249 4.886 4.640 -0.006 0.000 0.230 160 D C 0.442 176.746 176.300 0.006 0.000 1.154 160 D CA -0.143 53.863 54.000 0.011 0.000 0.859 160 D CB 1.208 42.011 40.800 0.005 0.000 1.045 160 D HN 0.417 nan 8.370 nan 0.000 0.495 161 L N 3.243 124.469 121.223 0.005 0.000 2.627 161 L HA 0.232 4.568 4.340 -0.006 0.000 0.232 161 L C 2.256 179.124 176.870 -0.002 0.000 1.150 161 L CA -0.086 54.753 54.840 -0.002 0.000 0.917 161 L CB 0.102 42.157 42.059 -0.006 0.000 1.104 161 L HN 0.506 nan 8.230 nan 0.000 0.445 162 G N 0.758 109.559 108.800 0.001 0.000 2.529 162 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.219 162 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.219 162 G C 1.704 176.623 174.900 0.033 0.000 1.177 162 G CA 0.685 45.787 45.100 0.004 0.000 0.773 162 G HN 0.247 nan 8.290 nan 0.000 0.573 163 R N 0.112 120.628 120.500 0.026 0.000 2.092 163 R HA 0.151 4.487 4.340 -0.006 0.000 0.231 163 R C 2.638 178.991 176.300 0.088 0.000 1.119 163 R CA 0.714 56.850 56.100 0.061 0.000 0.970 163 R CB -0.592 29.727 30.300 0.031 0.000 0.864 163 R HN 0.502 nan 8.270 nan 0.000 0.440 164 I N -0.700 119.890 120.570 0.032 0.000 2.202 164 I HA -0.344 3.823 4.170 -0.006 0.000 0.242 164 I C 1.993 178.104 176.117 -0.009 0.000 1.091 164 I CA 1.099 62.402 61.300 0.005 0.000 1.368 164 I CB -0.299 37.684 38.000 -0.028 0.000 1.058 164 I HN 0.173 nan 8.210 nan 0.000 0.410 165 C N 0.272 119.564 119.300 -0.014 0.000 2.432 165 C HA -0.195 4.261 4.460 -0.006 0.000 0.277 165 C C 2.748 177.696 174.990 -0.070 0.000 1.249 165 C CA 0.485 59.468 59.018 -0.057 0.000 1.725 165 C CB -1.036 26.674 27.740 -0.050 0.000 2.028 165 C HN 0.515 nan 8.230 nan 0.000 0.477 166 F N 2.639 122.508 119.950 -0.136 0.000 2.095 166 F HA -0.165 4.358 4.527 -0.006 0.000 0.298 166 F C 2.229 177.918 175.800 -0.186 0.000 1.104 166 F CA 1.997 59.885 58.000 -0.187 0.000 1.232 166 F CB -0.497 38.412 39.000 -0.152 0.000 0.987 166 F HN 0.209 nan 8.300 nan 0.000 0.475 167 N N 0.182 118.942 118.700 0.100 0.000 2.166 167 N HA -0.212 4.525 4.740 -0.006 0.000 0.186 167 N C 1.971 177.475 175.510 -0.011 0.000 1.019 167 N CA 1.628 54.787 53.050 0.182 0.000 0.856 167 N CB -0.575 38.083 38.487 0.285 0.000 0.993 167 N HN 0.429 nan 8.380 nan 0.000 0.426 168 M N 0.161 119.708 119.600 -0.088 0.000 2.099 168 M HA -0.098 4.378 4.480 -0.006 0.000 0.262 168 M C 1.997 178.163 176.300 -0.224 0.000 1.067 168 M CA 1.155 56.376 55.300 -0.131 0.000 1.124 168 M CB -0.060 32.438 32.600 -0.170 0.000 1.353 168 M HN 0.088 nan 8.290 nan 0.000 0.410 169 L N 0.295 121.320 121.223 -0.329 0.000 2.042 169 L HA -0.239 4.097 4.340 -0.006 0.000 0.210 169 L C 2.081 178.646 176.870 -0.509 0.000 1.076 169 L CA 1.728 56.334 54.840 -0.391 0.000 0.749 169 L CB -0.247 41.523 42.059 -0.483 0.000 0.893 169 L HN 0.380 nan 8.230 nan 0.000 0.432 170 M N -2.441 116.668 119.600 -0.817 0.000 2.466 170 M HA 0.096 4.573 4.480 -0.006 0.000 0.265 170 M C 1.573 177.395 176.300 -0.797 0.000 1.122 170 M CA 1.259 55.921 55.300 -1.062 0.000 1.157 170 M CB -0.420 31.008 32.600 -1.954 0.000 1.352 170 M HN 0.220 nan 8.290 nan 0.000 0.464 171 F N -1.048 118.823 119.950 -0.131 0.000 2.784 171 F HA 0.196 4.720 4.527 -0.006 0.000 0.323 171 F C 0.677 176.467 175.800 -0.018 0.000 1.085 171 F CA -0.907 57.073 58.000 -0.032 0.000 1.196 171 F CB 0.532 39.532 39.000 0.001 0.000 1.053 171 F HN -0.056 nan 8.300 nan 0.000 0.578 172 D N 1.280 121.737 120.400 0.095 0.000 2.339 172 D HA 0.031 4.668 4.640 -0.006 0.000 0.256 172 D C 0.333 176.683 176.300 0.083 0.000 1.214 172 D CA 0.412 54.462 54.000 0.083 0.000 0.877 172 D CB 0.461 41.284 40.800 0.039 0.000 1.111 172 D HN 0.043 nan 8.370 nan 0.000 0.478 173 N N 2.820 121.574 118.700 0.090 0.000 2.236 173 N HA 0.035 4.771 4.740 -0.006 0.000 0.196 173 N C 0.583 176.134 175.510 0.068 0.000 1.114 173 N CA 0.074 53.169 53.050 0.076 0.000 0.859 173 N CB 0.680 39.211 38.487 0.074 0.000 0.982 173 N HN 0.597 nan 8.380 nan 0.000 0.493 174 E N -0.888 119.362 120.200 0.083 0.000 2.372 174 E HA 0.024 4.371 4.350 -0.006 0.000 0.201 174 E C -0.318 176.328 176.600 0.076 0.000 0.938 174 E CA -0.251 56.190 56.400 0.068 0.000 0.944 174 E CB 0.406 30.145 29.700 0.065 0.000 0.937 174 E HN 0.168 nan 8.360 nan 0.000 0.495 175 Y N 3.222 123.520 120.300 -0.004 0.000 2.632 175 Y HA -0.056 4.490 4.550 -0.006 0.000 0.329 175 Y C -0.071 175.819 175.900 -0.016 0.000 1.174 175 Y CA 0.340 58.432 58.100 -0.013 0.000 1.469 175 Y CB 0.288 38.734 38.460 -0.024 0.000 1.242 175 Y HN -0.131 nan 8.280 nan 0.000 0.540 176 E N 5.974 125.838 120.200 -0.561 0.000 2.156 176 E HA 0.120 4.466 4.350 -0.006 0.000 0.279 176 E C -0.153 176.136 176.600 -0.518 0.000 0.965 176 E CA -0.549 55.614 56.400 -0.395 0.000 0.789 176 E CB 1.491 31.025 29.700 -0.277 0.000 1.098 176 E HN 0.635 nan 8.360 nan 0.000 0.397 177 L N 1.879 122.969 121.223 -0.221 0.000 2.130 177 L HA 0.019 4.356 4.340 -0.006 0.000 0.200 177 L C 1.354 178.155 176.870 -0.115 0.000 1.075 177 L CA 1.470 56.235 54.840 -0.125 0.000 0.768 177 L CB -0.441 41.599 42.059 -0.031 0.000 0.933 177 L HN 0.668 nan 8.230 nan 0.000 0.451 178 T N -5.563 108.936 114.554 -0.092 0.000 2.742 178 T HA 0.500 4.846 4.350 -0.006 0.000 0.282 178 T C 1.033 175.689 174.700 -0.073 0.000 1.025 178 T CA -0.172 61.885 62.100 -0.073 0.000 1.020 178 T CB 0.989 69.829 68.868 -0.046 0.000 1.317 178 T HN 0.064 nan 8.240 nan 0.000 0.538 179 G N -0.487 108.280 108.800 -0.056 0.000 2.471 179 G HA2 -0.006 3.950 3.960 -0.006 0.000 0.219 179 G HA3 -0.006 3.950 3.960 -0.006 0.000 0.219 179 G C 0.759 175.636 174.900 -0.038 0.000 1.125 179 G CA 0.490 45.562 45.100 -0.047 0.000 0.775 179 G HN 0.788 nan 8.290 nan 0.000 0.548 180 D N -0.922 119.458 120.400 -0.034 0.000 2.398 180 D HA 0.196 4.833 4.640 -0.006 0.000 0.210 180 D C -0.332 175.954 176.300 -0.024 0.000 1.094 180 D CA -0.063 53.922 54.000 -0.025 0.000 0.839 180 D CB 1.233 42.022 40.800 -0.019 0.000 0.963 180 D HN 0.211 nan 8.370 nan 0.000 0.506 181 L N 0.935 122.139 121.223 -0.033 0.000 2.482 181 L HA 0.291 4.628 4.340 -0.006 0.000 0.269 181 L C -0.885 175.964 176.870 -0.035 0.000 0.967 181 L CA -0.534 54.291 54.840 -0.027 0.000 0.851 181 L CB 1.770 43.815 42.059 -0.023 0.000 1.242 181 L HN -0.377 nan 8.230 nan 0.000 0.404 182 K N 3.236 123.625 120.400 -0.019 0.000 2.118 182 K HA 0.242 4.559 4.320 -0.006 0.000 0.264 182 K C 0.732 177.345 176.600 0.023 0.000 1.000 182 K CA -0.702 55.580 56.287 -0.008 0.000 0.929 182 K CB 1.804 34.307 32.500 0.004 0.000 1.021 182 K HN 0.631 nan 8.250 nan 0.000 0.463 183 L N 3.749 125.011 121.223 0.066 0.000 2.079 183 L HA -0.246 4.091 4.340 -0.006 0.000 0.210 183 L C 2.244 179.143 176.870 0.047 0.000 1.081 183 L CA 1.969 56.863 54.840 0.091 0.000 0.752 183 L CB -0.464 41.703 42.059 0.180 0.000 0.896 183 L HN 0.672 nan 8.230 nan 0.000 0.433 184 K N -1.778 118.649 120.400 0.044 0.000 2.147 184 K HA -0.161 4.155 4.320 -0.006 0.000 0.205 184 K C 1.436 178.055 176.600 0.031 0.000 1.049 184 K CA 1.713 58.020 56.287 0.033 0.000 0.936 184 K CB -0.521 32.003 32.500 0.041 0.000 0.722 184 K HN 0.343 nan 8.250 nan 0.000 0.446 185 D N 1.356 121.772 120.400 0.028 0.000 2.162 185 D HA -0.002 4.635 4.640 -0.006 0.000 0.205 185 D C 2.137 178.453 176.300 0.026 0.000 0.964 185 D CA 1.273 55.289 54.000 0.026 0.000 0.847 185 D CB -0.178 40.633 40.800 0.018 0.000 0.988 185 D HN 0.361 nan 8.370 nan 0.000 0.480 186 A N 1.100 123.933 122.820 0.022 0.000 1.917 186 A HA -0.131 4.186 4.320 -0.006 0.000 0.219 186 A C 1.979 179.586 177.584 0.038 0.000 1.182 186 A CA 1.051 53.099 52.037 0.018 0.000 0.633 186 A CB -0.663 18.343 19.000 0.009 0.000 0.819 186 A HN 0.238 nan 8.150 nan 0.000 0.448 187 L N 0.805 122.057 121.223 0.048 0.000 2.848 187 L HA 0.067 4.403 4.340 -0.006 0.000 0.240 187 L C 2.028 178.937 176.870 0.065 0.000 1.232 187 L CA 0.452 55.338 54.840 0.077 0.000 1.031 187 L CB -0.068 42.022 42.059 0.051 0.000 1.338 187 L HN 0.542 nan 8.230 nan 0.000 0.509 188 S N -0.799 114.938 115.700 0.061 0.000 2.399 188 S HA -0.229 4.238 4.470 -0.006 0.000 0.231 188 S C 1.740 176.389 174.600 0.081 0.000 1.022 188 S CA 1.489 59.726 58.200 0.062 0.000 0.983 188 S CB -0.292 62.940 63.200 0.052 0.000 0.803 188 S HN 0.639 nan 8.310 nan 0.000 0.480 189 N N 1.616 120.376 118.700 0.100 0.000 2.109 189 N HA -0.044 4.692 4.740 -0.006 0.000 0.188 189 N C 1.876 177.473 175.510 0.145 0.000 1.034 189 N CA 1.564 54.688 53.050 0.123 0.000 0.846 189 N CB -0.358 38.210 38.487 0.136 0.000 1.010 189 N HN 0.566 nan 8.380 nan 0.000 0.425 190 I N 0.881 121.529 120.570 0.129 0.000 2.394 190 I HA -0.157 4.009 4.170 -0.006 0.000 0.251 190 I C 2.442 178.634 176.117 0.125 0.000 1.136 190 I CA 0.680 62.027 61.300 0.078 0.000 1.425 190 I CB -0.015 37.860 38.000 -0.209 0.000 1.079 190 I HN 0.145 nan 8.210 nan 0.000 0.425 191 R N 0.265 120.809 120.500 0.073 0.000 2.075 191 R HA -0.205 4.131 4.340 -0.006 0.000 0.232 191 R C 2.183 178.576 176.300 0.156 0.000 1.126 191 R CA 1.612 57.767 56.100 0.091 0.000 0.963 191 R CB -0.383 29.935 30.300 0.029 0.000 0.858 191 R HN 0.460 nan 8.270 nan 0.000 0.435 192 E N 0.891 121.166 120.200 0.126 0.000 2.058 192 E HA -0.224 4.122 4.350 -0.006 0.000 0.194 192 E C 1.907 178.583 176.600 0.128 0.000 0.997 192 E CA 1.395 57.862 56.400 0.111 0.000 0.801 192 E CB -0.041 29.715 29.700 0.093 0.000 0.746 192 E HN 0.357 nan 8.360 nan 0.000 0.450 193 A N 0.448 123.379 122.820 0.184 0.000 1.902 193 A HA -0.161 4.156 4.320 -0.006 0.000 0.217 193 A C 2.006 179.688 177.584 0.163 0.000 1.181 193 A CA 1.320 53.472 52.037 0.191 0.000 0.623 193 A CB -0.862 18.346 19.000 0.347 0.000 0.818 193 A HN 0.511 nan 8.150 nan 0.000 0.443 194 F N 0.844 120.850 119.950 0.093 0.000 2.084 194 F HA -0.147 4.377 4.527 -0.006 0.000 0.296 194 F C 1.952 177.831 175.800 0.131 0.000 1.111 194 F CA 1.454 59.498 58.000 0.072 0.000 1.224 194 F CB -0.164 38.877 39.000 0.069 0.000 0.991 194 F HN 0.133 nan 8.300 nan 0.000 0.471 195 I N 0.919 121.474 120.570 -0.026 0.000 2.226 195 I HA -0.184 3.982 4.170 -0.006 0.000 0.245 195 I C 2.851 178.909 176.117 -0.098 0.000 1.100 195 I CA 1.486 62.736 61.300 -0.084 0.000 1.374 195 I CB -2.385 35.652 38.000 0.063 0.000 1.057 195 I HN 0.304 nan 8.210 nan 0.000 0.413 196 G N 0.191 108.967 108.800 -0.040 0.000 2.450 196 G HA2 -0.083 3.873 3.960 -0.006 0.000 0.220 196 G HA3 -0.083 3.873 3.960 -0.006 0.000 0.220 196 G C 1.478 176.307 174.900 -0.118 0.000 1.130 196 G CA 1.021 46.090 45.100 -0.050 0.000 0.760 196 G HN 0.631 nan 8.290 nan 0.000 0.557 197 G N -0.376 108.331 108.800 -0.155 0.000 2.153 197 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.252 197 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.252 197 G C 0.386 175.005 174.900 -0.469 0.000 0.994 197 G CA 0.455 45.365 45.100 -0.317 0.000 0.698 197 G HN 0.522 nan 8.290 nan 0.000 0.521 198 N N -0.099 118.411 118.700 -0.316 0.000 2.610 198 N HA 0.371 5.107 4.740 -0.006 0.000 0.309 198 N C 0.037 175.383 175.510 -0.274 0.000 1.536 198 N CA -0.319 52.550 53.050 -0.301 0.000 0.954 198 N CB 0.107 38.500 38.487 -0.157 0.000 1.310 198 N HN 0.701 nan 8.380 nan 0.000 0.502 199 Y N -1.891 118.175 120.300 -0.389 0.000 2.403 199 Y HA 0.625 5.171 4.550 -0.006 0.000 0.323 199 Y C 0.143 175.836 175.900 -0.344 0.000 1.226 199 Y CA -1.393 56.406 58.100 -0.502 0.000 1.235 199 Y CB 0.866 38.557 38.460 -1.282 0.000 1.248 199 Y HN -0.127 nan 8.280 nan 0.000 0.489 200 D N 1.824 122.193 120.400 -0.052 0.000 2.233 200 D HA 0.093 4.729 4.640 -0.006 0.000 0.240 200 D C 0.496 176.898 176.300 0.170 0.000 1.074 200 D CA -0.364 53.643 54.000 0.012 0.000 0.838 200 D CB 1.623 42.448 40.800 0.042 0.000 1.124 200 D HN 0.756 nan 8.370 nan 0.000 0.475 201 I N 4.281 124.951 120.570 0.165 0.000 2.454 201 I HA -0.207 3.960 4.170 -0.006 0.000 0.254 201 I C 1.253 177.495 176.117 0.208 0.000 1.156 201 I CA 1.375 62.830 61.300 0.258 0.000 1.433 201 I CB -0.211 37.891 38.000 0.170 0.000 1.082 201 I HN 0.423 nan 8.210 nan 0.000 0.432 202 N N -0.923 117.859 118.700 0.137 0.000 2.398 202 N HA 0.076 4.812 4.740 -0.006 0.000 0.188 202 N C 0.220 175.791 175.510 0.102 0.000 1.122 202 N CA -0.085 53.020 53.050 0.092 0.000 0.866 202 N CB 0.174 38.698 38.487 0.063 0.000 0.970 202 N HN 0.125 nan 8.380 nan 0.000 0.462 203 S N 0.254 116.070 115.700 0.194 0.000 2.601 203 S HA 0.116 4.582 4.470 -0.006 0.000 0.271 203 S C -0.071 174.643 174.600 0.190 0.000 1.305 203 S CA -0.532 57.814 58.200 0.243 0.000 1.022 203 S CB 0.590 63.985 63.200 0.325 0.000 0.940 203 S HN 0.232 nan 8.310 nan 0.000 0.525 204 H N 1.357 120.524 119.070 0.162 0.000 2.707 204 H HA 0.164 4.716 4.556 -0.006 0.000 0.359 204 H C 0.262 175.623 175.328 0.056 0.000 1.113 204 H CA 0.018 56.121 56.048 0.092 0.000 1.422 204 H CB 0.387 30.193 29.762 0.072 0.000 1.443 204 H HN 0.389 nan 8.280 nan 0.000 0.591 205 L N 4.456 125.647 121.223 -0.053 0.000 2.482 205 L HA 0.064 4.400 4.340 -0.006 0.000 0.273 205 L C -1.685 175.255 176.870 0.117 0.000 1.228 205 L CA -1.693 52.998 54.840 -0.249 0.000 0.827 205 L CB -0.046 41.684 42.059 -0.547 0.000 1.099 205 L HN 0.419 nan 8.230 nan 0.000 0.494 206 P HA 0.032 nan 4.420 nan 0.000 0.270 206 P C -0.439 177.072 177.300 0.350 0.000 1.223 206 P CA -0.274 62.977 63.100 0.252 0.000 0.785 206 P CB 0.516 32.361 31.700 0.243 0.000 0.923 207 L N 1.917 123.265 121.223 0.207 0.000 2.506 207 L HA 0.006 4.343 4.340 -0.006 0.000 0.281 207 L C 1.339 178.224 176.870 0.025 0.000 1.228 207 L CA -0.236 54.665 54.840 0.102 0.000 0.850 207 L CB -0.383 41.696 42.059 0.033 0.000 1.110 207 L HN 0.359 nan 8.230 nan 0.000 0.496 208 I N 1.359 121.756 120.570 -0.289 0.000 2.872 208 I HA 0.149 4.315 4.170 -0.006 0.000 0.291 208 I C -1.950 174.014 176.117 -0.255 0.000 1.216 208 I CA -1.553 59.390 61.300 -0.596 0.000 1.424 208 I CB -0.369 37.084 38.000 -0.913 0.000 1.351 208 I HN 0.374 nan 8.210 nan 0.000 0.592 209 P HA 0.110 nan 4.420 nan 0.000 0.275 209 P C 0.107 177.340 177.300 -0.112 0.000 1.228 209 P CA -0.155 62.896 63.100 -0.081 0.000 0.786 209 P CB 0.879 32.567 31.700 -0.019 0.000 0.927 210 E N 2.134 122.292 120.200 -0.070 0.000 2.130 210 E HA -0.193 4.153 4.350 -0.006 0.000 0.196 210 E C 1.480 178.041 176.600 -0.065 0.000 0.998 210 E CA 1.571 57.930 56.400 -0.067 0.000 0.806 210 E CB -0.240 29.434 29.700 -0.042 0.000 0.738 210 E HN 0.553 nan 8.360 nan 0.000 0.459 211 K N 0.195 120.566 120.400 -0.050 0.000 2.280 211 K HA -0.104 4.212 4.320 -0.006 0.000 0.202 211 K C 1.957 178.524 176.600 -0.055 0.000 1.047 211 K CA 0.440 56.703 56.287 -0.040 0.000 0.942 211 K CB -0.107 32.381 32.500 -0.020 0.000 0.739 211 K HN 0.015 nan 8.250 nan 0.000 0.457 212 I N 1.775 122.293 120.570 -0.087 0.000 3.001 212 I HA -0.161 4.006 4.170 -0.006 0.000 0.268 212 I C 1.091 177.137 176.117 -0.118 0.000 1.267 212 I CA 1.247 62.481 61.300 -0.110 0.000 1.472 212 I CB -0.038 37.857 38.000 -0.175 0.000 1.089 212 I HN -0.021 nan 8.210 nan 0.000 0.468 213 K N -0.472 119.864 120.400 -0.106 0.000 2.442 213 K HA -0.011 4.306 4.320 -0.006 0.000 0.198 213 K C 1.925 178.493 176.600 -0.055 0.000 1.042 213 K CA 0.890 57.127 56.287 -0.083 0.000 0.958 213 K CB -0.120 32.339 32.500 -0.069 0.000 0.766 213 K HN 0.214 nan 8.250 nan 0.000 0.474 214 S N 0.972 116.643 115.700 -0.049 0.000 2.522 214 S HA -0.018 4.448 4.470 -0.006 0.000 0.227 214 S C 0.476 175.057 174.600 -0.031 0.000 0.986 214 S CA -0.055 58.125 58.200 -0.033 0.000 0.929 214 S CB -0.078 63.105 63.200 -0.029 0.000 0.769 214 S HN 0.198 nan 8.310 nan 0.000 0.529 215 L N 2.951 124.144 121.223 -0.051 0.000 2.455 215 L HA 0.199 4.535 4.340 -0.006 0.000 0.272 215 L C -0.181 176.633 176.870 -0.094 0.000 1.174 215 L CA 0.431 55.239 54.840 -0.054 0.000 0.869 215 L CB 0.242 42.236 42.059 -0.108 0.000 1.130 215 L HN -0.081 nan 8.230 nan 0.000 0.474 216 K N 4.880 125.250 120.400 -0.049 0.000 2.138 216 K HA 0.381 4.698 4.320 -0.006 0.000 0.263 216 K C -0.876 175.672 176.600 -0.086 0.000 0.965 216 K CA -0.514 55.761 56.287 -0.020 0.000 0.868 216 K CB 1.093 33.620 32.500 0.046 0.000 1.083 216 K HN 0.352 nan 8.250 nan 0.000 0.443 217 F N 1.498 121.456 119.950 0.013 0.000 2.429 217 F HA 0.059 4.582 4.527 -0.006 0.000 0.348 217 F C 0.910 176.722 175.800 0.019 0.000 1.109 217 F CA -0.147 57.857 58.000 0.007 0.000 1.232 217 F CB 0.759 39.758 39.000 -0.003 0.000 1.157 217 F HN 0.437 nan 8.300 nan 0.000 0.564 218 E N 2.167 122.491 120.200 0.206 0.000 2.109 218 E HA 0.574 4.920 4.350 -0.006 0.000 0.278 218 E C 0.101 176.780 176.600 0.131 0.000 0.954 218 E CA 0.058 56.540 56.400 0.137 0.000 0.779 218 E CB 0.699 30.457 29.700 0.098 0.000 1.093 218 E HN 0.793 nan 8.360 nan 0.000 0.401 219 G N 3.950 112.811 108.800 0.102 0.000 2.352 219 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.324 219 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.324 219 G C -1.327 173.606 174.900 0.055 0.000 1.249 219 G CA -0.567 44.577 45.100 0.074 0.000 1.053 219 G HN 0.522 nan 8.290 nan 0.000 0.492 220 D N 0.774 121.199 120.400 0.042 0.000 2.347 220 D HA 0.430 5.066 4.640 -0.006 0.000 0.235 220 D C 0.258 176.542 176.300 -0.026 0.000 1.149 220 D CA 0.000 54.018 54.000 0.030 0.000 0.850 220 D CB 1.756 42.605 40.800 0.081 0.000 1.061 220 D HN 0.343 nan 8.370 nan 0.000 0.487 221 V N 4.040 123.899 119.914 -0.092 0.000 2.408 221 V HA 0.079 4.195 4.120 -0.006 0.000 0.267 221 V C 0.273 176.293 176.094 -0.123 0.000 1.047 221 V CA -0.747 61.429 62.300 -0.207 0.000 0.937 221 V CB 0.455 32.052 31.823 -0.378 0.000 0.999 221 V HN 0.357 nan 8.190 nan 0.000 0.472 222 F N 5.977 125.783 119.950 -0.239 0.000 2.494 222 F HA 0.373 4.896 4.527 -0.006 0.000 0.369 222 F C 0.661 176.379 175.800 -0.137 0.000 1.098 222 F CA 0.359 58.244 58.000 -0.191 0.000 1.154 222 F CB 0.152 38.982 39.000 -0.283 0.000 1.103 222 F HN 0.586 nan 8.300 nan 0.000 0.549 223 N N 7.405 125.745 118.700 -0.600 0.000 2.658 223 N HA 0.198 4.934 4.740 -0.006 0.000 0.238 223 N C -2.071 173.226 175.510 -0.356 0.000 1.495 223 N CA -0.940 51.898 53.050 -0.353 0.000 0.883 223 N CB 0.377 38.742 38.487 -0.204 0.000 1.463 223 N HN 0.263 nan 8.380 nan 0.000 0.531 224 P HA -0.039 nan 4.420 nan 0.000 0.220 224 P C 0.299 177.510 177.300 -0.149 0.000 1.148 224 P CA 1.055 63.980 63.100 -0.291 0.000 0.803 224 P CB 0.538 32.070 31.700 -0.280 0.000 0.782 225 E N -0.658 119.473 120.200 -0.115 0.000 2.489 225 E HA 0.149 4.495 4.350 -0.006 0.000 0.193 225 E C 1.307 177.872 176.600 -0.059 0.000 1.057 225 E CA 0.488 56.851 56.400 -0.062 0.000 0.866 225 E CB -0.595 29.087 29.700 -0.030 0.000 0.916 225 E HN 0.304 nan 8.360 nan 0.000 0.500 226 G N 2.750 111.502 108.800 -0.079 0.000 2.246 226 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.273 226 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.273 226 G C 0.085 174.958 174.900 -0.045 0.000 1.055 226 G CA 0.288 45.350 45.100 -0.063 0.000 0.851 226 G HN 0.199 nan 8.290 nan 0.000 0.500 227 R N -0.193 120.280 120.500 -0.045 0.000 2.679 227 R HA 0.278 4.614 4.340 -0.006 0.000 0.269 227 R C 0.263 176.550 176.300 -0.022 0.000 1.076 227 R CA -0.594 55.490 56.100 -0.027 0.000 1.160 227 R CB 0.460 30.749 30.300 -0.019 0.000 1.054 227 R HN 0.244 nan 8.270 nan 0.000 0.507 228 D N 1.519 121.912 120.400 -0.010 0.000 2.493 228 D HA -0.055 4.581 4.640 -0.006 0.000 0.240 228 D C 1.060 177.373 176.300 0.021 0.000 1.142 228 D CA 0.282 54.282 54.000 -0.000 0.000 0.872 228 D CB 0.873 41.670 40.800 -0.005 0.000 1.173 228 D HN 0.383 nan 8.370 nan 0.000 0.467 229 L N 3.556 124.808 121.223 0.050 0.000 2.027 229 L HA -0.000 4.336 4.340 -0.006 0.000 0.206 229 L C 0.998 177.997 176.870 0.216 0.000 1.074 229 L CA 0.864 55.786 54.840 0.136 0.000 0.745 229 L CB -0.111 42.075 42.059 0.212 0.000 0.898 229 L HN 0.416 nan 8.230 nan 0.000 0.433 230 I N -0.216 120.417 120.570 0.106 0.000 2.420 230 I HA 0.112 4.278 4.170 -0.006 0.000 0.282 230 I C 0.471 176.564 176.117 -0.040 0.000 1.019 230 I CA -0.015 61.302 61.300 0.029 0.000 1.130 230 I CB 1.521 39.489 38.000 -0.054 0.000 1.262 230 I HN 0.065 nan 8.210 nan 0.000 0.454 231 T N -0.667 113.865 114.554 -0.036 0.000 2.986 231 T HA 0.263 4.610 4.350 -0.006 0.000 0.264 231 T C 0.148 174.795 174.700 -0.088 0.000 0.964 231 T CA -0.050 62.015 62.100 -0.058 0.000 0.895 231 T CB 0.638 69.495 68.868 -0.018 0.000 1.163 231 T HN 0.439 nan 8.240 nan 0.000 0.517 232 D N -1.512 118.833 120.400 -0.090 0.000 2.692 232 D HA 0.310 4.946 4.640 -0.006 0.000 0.303 232 D C -0.751 175.460 176.300 -0.148 0.000 1.278 232 D CA -0.851 53.093 54.000 -0.094 0.000 0.852 232 D CB 0.408 41.323 40.800 0.192 0.000 1.375 232 D HN 0.032 nan 8.370 nan 0.000 0.453 233 W N 0.624 121.944 121.300 0.034 0.000 2.425 233 W HA -0.077 4.579 4.660 -0.006 0.000 0.277 233 W C 1.910 178.262 176.519 -0.278 0.000 1.231 233 W CA 0.976 58.233 57.345 -0.147 0.000 1.248 233 W CB -0.006 29.340 29.460 -0.191 0.000 1.117 233 W HN 0.441 nan 8.180 nan 0.000 0.568 234 D N -0.108 120.173 120.400 -0.198 0.000 2.117 234 D HA -0.220 4.416 4.640 -0.006 0.000 0.197 234 D C 1.291 177.556 176.300 -0.058 0.000 0.987 234 D CA 1.764 55.601 54.000 -0.271 0.000 0.829 234 D CB -1.069 39.553 40.800 -0.297 0.000 0.961 234 D HN 0.099 nan 8.370 nan 0.000 0.460 235 D N 0.469 120.877 120.400 0.014 0.000 2.144 235 D HA -0.092 4.544 4.640 -0.006 0.000 0.199 235 D C 2.378 178.634 176.300 -0.073 0.000 0.984 235 D CA 0.698 54.753 54.000 0.093 0.000 0.834 235 D CB -0.121 40.752 40.800 0.122 0.000 0.955 235 D HN 0.182 nan 8.370 nan 0.000 0.465 236 V N 1.687 121.529 119.914 -0.120 0.000 2.295 236 V HA -0.212 3.904 4.120 -0.006 0.000 0.246 236 V C 2.539 178.544 176.094 -0.148 0.000 1.049 236 V CA 0.996 63.200 62.300 -0.160 0.000 1.024 236 V CB -0.229 31.548 31.823 -0.077 0.000 0.648 236 V HN 0.165 nan 8.190 nan 0.000 0.447 237 I N -0.450 120.067 120.570 -0.089 0.000 2.179 237 I HA -0.208 3.958 4.170 -0.006 0.000 0.242 237 I C 2.421 178.484 176.117 -0.091 0.000 1.088 237 I CA 1.669 62.910 61.300 -0.099 0.000 1.357 237 I CB -1.017 36.923 38.000 -0.100 0.000 1.051 237 I HN 0.322 nan 8.210 nan 0.000 0.409 238 L N 1.280 122.478 121.223 -0.042 0.000 2.046 238 L HA -0.131 4.206 4.340 -0.006 0.000 0.208 238 L C 2.586 179.471 176.870 0.026 0.000 1.077 238 L CA 2.095 56.970 54.840 0.057 0.000 0.747 238 L CB -0.747 41.435 42.059 0.205 0.000 0.896 238 L HN 0.191 nan 8.230 nan 0.000 0.432 239 A N -0.674 121.974 122.820 -0.288 0.000 1.877 239 A HA -0.161 4.155 4.320 -0.006 0.000 0.216 239 A C 2.244 179.651 177.584 -0.294 0.000 1.186 239 A CA 1.879 53.534 52.037 -0.637 0.000 0.620 239 A CB -0.855 17.406 19.000 -1.232 0.000 0.822 239 A HN 0.474 nan 8.150 nan 0.000 0.443 240 L N -0.645 120.420 121.223 -0.262 0.000 2.012 240 L HA -0.164 4.172 4.340 -0.006 0.000 0.210 240 L C 2.862 179.636 176.870 -0.160 0.000 1.073 240 L CA 1.255 55.947 54.840 -0.246 0.000 0.748 240 L CB -0.973 40.940 42.059 -0.242 0.000 0.891 240 L HN 0.495 nan 8.230 nan 0.000 0.431 241 G N -0.222 108.519 108.800 -0.100 0.000 2.442 241 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.219 241 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.219 241 G C 1.799 176.692 174.900 -0.013 0.000 1.141 241 G CA 1.098 46.170 45.100 -0.047 0.000 0.763 241 G HN 0.522 nan 8.290 nan 0.000 0.554 242 S N -0.013 115.697 115.700 0.016 0.000 2.383 242 S HA -0.119 4.347 4.470 -0.006 0.000 0.227 242 S C 2.181 176.801 174.600 0.034 0.000 1.026 242 S CA 1.474 59.712 58.200 0.063 0.000 0.981 242 S CB -0.272 63.026 63.200 0.163 0.000 0.818 242 S HN 0.362 nan 8.310 nan 0.000 0.472 243 Q N 0.965 120.758 119.800 -0.012 0.000 2.079 243 Q HA 0.026 4.362 4.340 -0.006 0.000 0.200 243 Q C 2.589 178.583 176.000 -0.010 0.000 0.974 243 Q CA 1.401 57.197 55.803 -0.010 0.000 0.840 243 Q CB -0.914 27.778 28.738 -0.076 0.000 0.898 243 Q HN 0.558 nan 8.270 nan 0.000 0.430 244 V N 0.309 120.199 119.914 -0.040 0.000 2.358 244 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 244 V C 2.549 178.651 176.094 0.014 0.000 1.047 244 V CA 1.303 63.588 62.300 -0.026 0.000 1.035 244 V CB -0.657 31.137 31.823 -0.050 0.000 0.658 244 V HN 0.368 nan 8.190 nan 0.000 0.452 245 C N 0.009 119.323 119.300 0.023 0.000 2.398 245 C HA -0.199 4.257 4.460 -0.006 0.000 0.276 245 C C 2.894 177.924 174.990 0.066 0.000 1.222 245 C CA 1.772 60.818 59.018 0.048 0.000 1.746 245 C CB -0.755 27.010 27.740 0.042 0.000 2.039 245 C HN 0.590 nan 8.230 nan 0.000 0.470 246 K N 1.127 121.562 120.400 0.058 0.000 2.057 246 K HA -0.045 4.271 4.320 -0.006 0.000 0.207 246 K C 1.973 178.615 176.600 0.069 0.000 1.049 246 K CA 2.074 58.399 56.287 0.064 0.000 0.931 246 K CB -0.939 31.597 32.500 0.061 0.000 0.714 246 K HN 0.426 nan 8.250 nan 0.000 0.440 247 G N 0.723 109.561 108.800 0.064 0.000 2.418 247 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.217 247 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.217 247 G C 1.610 176.566 174.900 0.093 0.000 1.158 247 G CA 1.095 46.238 45.100 0.071 0.000 0.771 247 G HN 0.341 nan 8.290 nan 0.000 0.545 248 I N 0.102 120.732 120.570 0.100 0.000 2.179 248 I HA -0.147 4.019 4.170 -0.006 0.000 0.242 248 I C 3.034 179.237 176.117 0.143 0.000 1.088 248 I CA 0.978 62.365 61.300 0.146 0.000 1.357 248 I CB -0.207 37.902 38.000 0.182 0.000 1.051 248 I HN 0.083 nan 8.210 nan 0.000 0.409 249 R N 0.602 121.185 120.500 0.137 0.000 2.096 249 R HA -0.160 4.176 4.340 -0.006 0.000 0.235 249 R C 1.809 178.157 176.300 0.080 0.000 1.127 249 R CA 1.432 57.605 56.100 0.122 0.000 0.968 249 R CB -0.355 30.010 30.300 0.108 0.000 0.861 249 R HN 0.362 nan 8.270 nan 0.000 0.440 250 D N 0.006 120.450 120.400 0.073 0.000 2.178 250 D HA -0.078 4.558 4.640 -0.006 0.000 0.202 250 D C 1.833 178.161 176.300 0.046 0.000 0.974 250 D CA 1.137 55.170 54.000 0.055 0.000 0.841 250 D CB -0.098 40.736 40.800 0.056 0.000 0.953 250 D HN 0.035 nan 8.370 nan 0.000 0.478 251 S N 0.422 116.164 115.700 0.069 0.000 2.356 251 S HA -0.088 4.378 4.470 -0.006 0.000 0.223 251 S C 2.043 176.631 174.600 -0.019 0.000 1.032 251 S CA 0.351 58.584 58.200 0.055 0.000 1.005 251 S CB 0.033 63.332 63.200 0.165 0.000 0.867 251 S HN 0.209 nan 8.310 nan 0.000 0.449 252 I N 1.888 122.434 120.570 -0.039 0.000 2.118 252 I HA -0.210 3.957 4.170 -0.006 0.000 0.241 252 I C 2.448 178.549 176.117 -0.027 0.000 1.070 252 I CA 1.577 62.834 61.300 -0.071 0.000 1.327 252 I CB -1.077 36.879 38.000 -0.074 0.000 1.034 252 I HN 0.311 nan 8.210 nan 0.000 0.405 253 K N 0.831 121.234 120.400 0.005 0.000 2.063 253 K HA -0.210 4.106 4.320 -0.006 0.000 0.208 253 K C 1.653 178.225 176.600 -0.047 0.000 1.048 253 K CA 1.877 58.160 56.287 -0.007 0.000 0.928 253 K CB 0.032 32.543 32.500 0.019 0.000 0.713 253 K HN 0.244 nan 8.250 nan 0.000 0.442 254 D N 0.166 120.543 120.400 -0.037 0.000 2.162 254 D HA -0.065 4.572 4.640 -0.006 0.000 0.203 254 D C 1.926 178.180 176.300 -0.078 0.000 0.967 254 D CA 1.053 55.025 54.000 -0.047 0.000 0.840 254 D CB 0.042 40.827 40.800 -0.025 0.000 0.972 254 D HN 0.311 nan 8.370 nan 0.000 0.482 255 I N 0.002 120.516 120.570 -0.094 0.000 2.339 255 I HA -0.102 4.064 4.170 -0.006 0.000 0.245 255 I C 2.062 178.093 176.117 -0.143 0.000 1.096 255 I CA 0.756 61.985 61.300 -0.118 0.000 1.408 255 I CB 0.100 38.016 38.000 -0.139 0.000 1.092 255 I HN -0.094 nan 8.210 nan 0.000 0.423 256 L N -0.491 120.626 121.223 -0.177 0.000 2.515 256 L HA 0.346 4.682 4.340 -0.006 0.000 0.223 256 L C 1.571 178.101 176.870 -0.567 0.000 1.079 256 L CA 0.691 55.349 54.840 -0.303 0.000 0.857 256 L CB 0.161 42.099 42.059 -0.200 0.000 1.050 256 L HN 0.461 nan 8.230 nan 0.000 0.476 257 G N -0.647 107.916 108.800 -0.394 0.000 2.176 257 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.232 257 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.232 257 G C -0.037 174.711 174.900 -0.253 0.000 0.986 257 G CA -0.462 44.437 45.100 -0.335 0.000 0.643 257 G HN 0.271 nan 8.290 nan 0.000 0.522 258 Y N 1.990 122.327 120.300 0.063 0.000 2.308 258 Y HA 0.524 5.070 4.550 -0.007 0.000 0.329 258 Y C 1.304 177.246 175.900 0.070 0.000 1.111 258 Y CA -0.163 57.996 58.100 0.099 0.000 1.179 258 Y CB 1.359 39.919 38.460 0.167 0.000 1.201 258 Y HN 0.214 nan 8.280 nan 0.000 0.483 259 T N -0.621 114.071 114.554 0.230 0.000 2.909 259 T HA 0.595 4.941 4.350 -0.006 0.000 0.289 259 T C -0.028 174.743 174.700 0.118 0.000 1.005 259 T CA -0.751 61.422 62.100 0.121 0.000 1.084 259 T CB 1.316 70.211 68.868 0.046 0.000 0.975 259 T HN 0.691 nan 8.240 nan 0.000 0.509 260 T N -0.519 114.078 114.554 0.072 0.000 2.906 260 T HA 0.679 5.026 4.350 -0.006 0.000 0.295 260 T C -0.413 174.296 174.700 0.014 0.000 1.061 260 T CA -0.916 61.216 62.100 0.053 0.000 1.000 260 T CB 1.709 70.626 68.868 0.082 0.000 1.103 260 T HN 0.597 nan 8.240 nan 0.000 0.486 261 S N 0.177 115.879 115.700 0.004 0.000 2.593 261 S HA 0.777 5.243 4.470 -0.006 0.000 0.297 261 S C -0.692 173.913 174.600 0.009 0.000 1.112 261 S CA -0.735 57.474 58.200 0.015 0.000 1.043 261 S CB 1.157 64.377 63.200 0.034 0.000 1.054 261 S HN 1.075 nan 8.310 nan 0.000 0.516 262 C N 1.823 121.141 119.300 0.030 0.000 2.880 262 C HA 0.866 5.322 4.460 -0.006 0.000 0.320 262 C C -0.027 174.989 174.990 0.043 0.000 1.176 262 C CA -0.237 58.791 59.018 0.015 0.000 1.390 262 C CB 0.534 28.281 27.740 0.011 0.000 1.846 262 C HN 0.967 nan 8.230 nan 0.000 0.478 263 G N 4.310 113.138 108.800 0.047 0.000 2.530 263 G HA2 0.715 4.672 3.960 -0.006 0.000 0.316 263 G HA3 0.715 4.672 3.960 -0.006 0.000 0.316 263 G C -1.736 173.171 174.900 0.012 0.000 1.298 263 G CA -0.418 44.698 45.100 0.027 0.000 0.948 263 G HN 0.847 nan 8.290 nan 0.000 0.486 264 L N 2.179 123.386 121.223 -0.027 0.000 2.381 264 L HA 0.758 5.094 4.340 -0.006 0.000 0.274 264 L C 0.185 177.026 176.870 -0.048 0.000 0.988 264 L CA -0.459 54.375 54.840 -0.011 0.000 0.824 264 L CB 2.267 44.334 42.059 0.014 0.000 1.263 264 L HN 0.841 nan 8.230 nan 0.000 0.410 265 S N -0.267 115.419 115.700 -0.023 0.000 2.683 265 S HA 0.219 4.685 4.470 -0.006 0.000 0.269 265 S C 0.317 174.911 174.600 -0.009 0.000 1.165 265 S CA -0.002 58.176 58.200 -0.037 0.000 0.840 265 S CB 1.077 64.231 63.200 -0.076 0.000 1.169 265 S HN 0.506 nan 8.310 nan 0.000 0.490 266 S N -0.018 115.676 115.700 -0.010 0.000 2.603 266 S HA 0.342 4.809 4.470 -0.006 0.000 0.220 266 S C 0.735 175.333 174.600 -0.003 0.000 0.967 266 S CA 0.622 58.818 58.200 -0.007 0.000 0.920 266 S CB -1.098 62.101 63.200 -0.001 0.000 0.773 266 S HN 1.650 nan 8.310 nan 0.000 0.529 267 T N -2.231 112.322 114.554 -0.002 0.000 2.894 267 T HA 0.501 4.847 4.350 -0.006 0.000 0.309 267 T C 0.166 174.861 174.700 -0.007 0.000 1.208 267 T CA -1.030 61.061 62.100 -0.015 0.000 1.016 267 T CB 1.802 70.661 68.868 -0.016 0.000 1.192 267 T HN -0.084 nan 8.240 nan 0.000 0.491 268 K N 0.813 121.164 120.400 -0.082 0.000 2.063 268 K HA -0.166 4.151 4.320 -0.006 0.000 0.208 268 K C 2.100 178.726 176.600 0.043 0.000 1.048 268 K CA 1.850 58.068 56.287 -0.115 0.000 0.928 268 K CB -0.321 31.793 32.500 -0.644 0.000 0.713 268 K HN 0.646 nan 8.250 nan 0.000 0.442 269 N N 0.640 119.343 118.700 0.005 0.000 2.069 269 N HA -0.160 4.576 4.740 -0.006 0.000 0.191 269 N C 1.555 177.121 175.510 0.093 0.000 1.031 269 N CA 1.319 54.415 53.050 0.077 0.000 0.852 269 N CB -0.090 38.411 38.487 0.023 0.000 1.018 269 N HN -0.084 nan 8.380 nan 0.000 0.423 270 V N -0.131 119.819 119.914 0.060 0.000 2.427 270 V HA -0.256 3.860 4.120 -0.006 0.000 0.248 270 V C 2.519 178.630 176.094 0.028 0.000 1.051 270 V CA 1.420 63.760 62.300 0.066 0.000 1.048 270 V CB -0.701 31.137 31.823 0.025 0.000 0.666 270 V HN 0.540 nan 8.190 nan 0.000 0.456 271 C N 0.096 119.421 119.300 0.043 0.000 2.401 271 C HA -0.202 4.255 4.460 -0.006 0.000 0.276 271 C C 2.848 177.848 174.990 0.017 0.000 1.233 271 C CA 1.659 60.713 59.018 0.060 0.000 1.753 271 C CB -0.841 27.007 27.740 0.180 0.000 2.029 271 C HN 0.629 nan 8.230 nan 0.000 0.478 272 K N 1.038 121.389 120.400 -0.083 0.000 2.057 272 K HA -0.066 4.250 4.320 -0.006 0.000 0.207 272 K C 1.784 178.334 176.600 -0.084 0.000 1.049 272 K CA 1.579 57.640 56.287 -0.377 0.000 0.931 272 K CB -0.538 31.768 32.500 -0.323 0.000 0.714 272 K HN 0.486 nan 8.250 nan 0.000 0.440 273 L N 0.092 121.323 121.223 0.013 0.000 2.046 273 L HA -0.110 4.226 4.340 -0.006 0.000 0.208 273 L C 2.572 179.632 176.870 0.317 0.000 1.077 273 L CA 1.328 56.213 54.840 0.076 0.000 0.747 273 L CB -0.770 41.148 42.059 -0.236 0.000 0.896 273 L HN 0.314 nan 8.230 nan 0.000 0.432 274 A N 0.320 123.277 122.820 0.229 0.000 1.930 274 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 274 A C 2.531 180.232 177.584 0.195 0.000 1.175 274 A CA 1.773 53.895 52.037 0.142 0.000 0.627 274 A CB -0.611 18.261 19.000 -0.212 0.000 0.815 274 A HN 0.526 nan 8.150 nan 0.000 0.443 275 S N -0.055 115.744 115.700 0.165 0.000 2.423 275 S HA -0.152 4.314 4.470 -0.006 0.000 0.231 275 S C 1.529 176.242 174.600 0.187 0.000 1.014 275 S CA 1.532 59.837 58.200 0.176 0.000 0.965 275 S CB -0.542 62.812 63.200 0.258 0.000 0.785 275 S HN 0.539 nan 8.310 nan 0.000 0.495 276 N N -0.210 118.619 118.700 0.216 0.000 2.412 276 N HA 0.135 4.872 4.740 -0.006 0.000 0.184 276 N C 1.064 176.716 175.510 0.236 0.000 1.101 276 N CA 0.081 53.252 53.050 0.202 0.000 0.881 276 N CB -0.405 38.192 38.487 0.183 0.000 0.969 276 N HN 0.545 nan 8.380 nan 0.000 0.459 277 Y N 0.603 121.025 120.300 0.204 0.000 2.200 277 Y HA 0.057 4.603 4.550 -0.006 0.000 0.290 277 Y C 0.479 176.473 175.900 0.156 0.000 1.137 277 Y CA 1.171 59.403 58.100 0.220 0.000 1.163 277 Y CB 0.257 38.904 38.460 0.312 0.000 0.988 277 Y HN -0.164 nan 8.280 nan 0.000 0.518 278 K N 0.946 121.466 120.400 0.200 0.000 2.541 278 K HA 0.417 4.734 4.320 -0.006 0.000 0.250 278 K C -1.704 174.943 176.600 0.079 0.000 0.950 278 K CA -0.637 55.716 56.287 0.110 0.000 0.805 278 K CB 1.252 33.872 32.500 0.201 0.000 1.166 278 K HN -0.071 nan 8.250 nan 0.000 0.430 279 K N 3.225 123.649 120.400 0.040 0.000 2.532 279 K HA 0.487 4.803 4.320 -0.006 0.000 0.265 279 K C -2.635 173.892 176.600 -0.122 0.000 0.948 279 K CA -1.660 54.607 56.287 -0.033 0.000 0.842 279 K CB 1.898 34.454 32.500 0.094 0.000 1.392 279 K HN 0.400 nan 8.250 nan 0.000 0.436 280 P HA 0.196 nan 4.420 nan 0.000 0.281 280 P C -0.723 176.436 177.300 -0.235 0.000 1.281 280 P CA -0.148 62.598 63.100 -0.589 0.000 0.811 280 P CB 0.416 31.502 31.700 -1.023 0.000 1.154 281 D N -1.847 118.458 120.400 -0.158 0.000 2.697 281 D HA -0.107 4.529 4.640 -0.006 0.000 0.238 281 D C -1.082 175.204 176.300 -0.023 0.000 1.152 281 D CA 1.239 55.201 54.000 -0.063 0.000 0.666 281 D CB -1.435 39.328 40.800 -0.061 0.000 1.037 281 D HN 0.697 nan 8.370 nan 0.000 0.423 282 A N 1.174 123.993 122.820 -0.003 0.000 2.587 282 A HA 0.760 5.076 4.320 -0.006 0.000 0.293 282 A C -0.891 176.721 177.584 0.048 0.000 1.087 282 A CA -0.562 51.494 52.037 0.032 0.000 0.692 282 A CB 1.793 20.821 19.000 0.048 0.000 1.291 282 A HN 0.203 nan 8.150 nan 0.000 0.407 283 Q N 0.723 120.558 119.800 0.058 0.000 2.303 283 Q HA 0.551 4.887 4.340 -0.006 0.000 0.267 283 Q C -1.416 174.618 176.000 0.056 0.000 1.011 283 Q CA -0.248 55.588 55.803 0.055 0.000 0.740 283 Q CB 1.617 30.386 28.738 0.053 0.000 1.250 283 Q HN 0.668 nan 8.270 nan 0.000 0.458 284 T N 5.125 119.710 114.554 0.050 0.000 2.749 284 T HA 0.506 4.852 4.350 -0.006 0.000 0.287 284 T C -0.228 174.424 174.700 -0.079 0.000 0.970 284 T CA -0.275 61.834 62.100 0.015 0.000 0.980 284 T CB 0.321 69.229 68.868 0.067 0.000 0.924 284 T HN 0.492 nan 8.240 nan 0.000 0.456 285 I N 3.147 123.648 120.570 -0.114 0.000 2.378 285 I HA 0.408 4.575 4.170 -0.006 0.000 0.291 285 I C -0.443 175.525 176.117 -0.249 0.000 0.992 285 I CA -0.988 60.216 61.300 -0.159 0.000 1.154 285 I CB 1.769 39.671 38.000 -0.163 0.000 1.315 285 I HN 0.266 nan 8.210 nan 0.000 0.448 286 V N 6.619 126.364 119.914 -0.283 0.000 2.293 286 V HA 0.264 4.380 4.120 -0.006 0.000 0.275 286 V C 0.251 176.245 176.094 -0.168 0.000 1.021 286 V CA -0.942 61.166 62.300 -0.320 0.000 0.815 286 V CB 0.723 32.184 31.823 -0.603 0.000 1.025 286 V HN 0.651 nan 8.190 nan 0.000 0.448 287 K N 3.008 123.331 120.400 -0.128 0.000 2.414 287 K HA 0.124 4.441 4.320 -0.006 0.000 0.272 287 K C 1.073 177.674 176.600 0.001 0.000 0.993 287 K CA -0.230 56.028 56.287 -0.049 0.000 0.964 287 K CB 0.463 32.931 32.500 -0.055 0.000 0.925 287 K HN 0.479 nan 8.250 nan 0.000 0.487 288 N N 1.973 120.700 118.700 0.044 0.000 2.094 288 N HA -0.174 4.563 4.740 -0.006 0.000 0.191 288 N C 0.592 176.146 175.510 0.073 0.000 1.023 288 N CA 1.407 54.501 53.050 0.073 0.000 0.857 288 N CB -0.142 38.423 38.487 0.131 0.000 1.013 288 N HN 0.516 nan 8.380 nan 0.000 0.426 289 D N -0.512 119.930 120.400 0.069 0.000 2.371 289 D HA 0.011 4.648 4.640 -0.006 0.000 0.221 289 D C 0.880 177.216 176.300 0.061 0.000 0.986 289 D CA 0.363 54.399 54.000 0.059 0.000 0.899 289 D CB -0.100 40.729 40.800 0.048 0.000 0.902 289 D HN 0.293 nan 8.370 nan 0.000 0.530 290 C N -0.155 119.186 119.300 0.070 0.000 3.038 290 C HA 0.287 4.744 4.460 -0.006 0.000 0.279 290 C C 2.449 177.543 174.990 0.174 0.000 1.276 290 C CA -0.524 58.570 59.018 0.127 0.000 1.697 290 C CB -0.910 26.911 27.740 0.135 0.000 2.032 290 C HN 0.317 nan 8.230 nan 0.000 0.636 291 L N 0.467 121.761 121.223 0.119 0.000 2.042 291 L HA -0.166 4.170 4.340 -0.006 0.000 0.210 291 L C 2.450 179.428 176.870 0.180 0.000 1.076 291 L CA 1.676 56.599 54.840 0.138 0.000 0.749 291 L CB -0.411 41.702 42.059 0.090 0.000 0.893 291 L HN 0.390 nan 8.230 nan 0.000 0.432 292 L N -0.946 120.359 121.223 0.137 0.000 2.109 292 L HA -0.151 4.185 4.340 -0.006 0.000 0.207 292 L C 2.248 179.213 176.870 0.158 0.000 1.086 292 L CA 0.765 55.675 54.840 0.118 0.000 0.760 292 L CB -0.777 41.325 42.059 0.071 0.000 0.910 292 L HN 0.278 nan 8.230 nan 0.000 0.437 293 D N 0.308 120.830 120.400 0.205 0.000 2.133 293 D HA -0.246 4.390 4.640 -0.006 0.000 0.195 293 D C 1.908 178.459 176.300 0.419 0.000 0.997 293 D CA 1.474 55.649 54.000 0.291 0.000 0.840 293 D CB -0.286 40.713 40.800 0.332 0.000 0.947 293 D HN 0.206 nan 8.370 nan 0.000 0.452 294 F N 1.348 121.403 119.950 0.175 0.000 2.060 294 F HA -0.045 4.479 4.527 -0.006 0.000 0.295 294 F C 2.271 178.103 175.800 0.054 0.000 1.120 294 F CA 0.945 58.813 58.000 -0.221 0.000 1.205 294 F CB -0.518 38.216 39.000 -0.443 0.000 0.986 294 F HN -0.153 nan 8.300 nan 0.000 0.470 295 L N -0.074 121.172 121.223 0.037 0.000 2.127 295 L HA -0.214 4.122 4.340 -0.006 0.000 0.211 295 L C 1.100 178.028 176.870 0.097 0.000 1.089 295 L CA 1.430 56.298 54.840 0.048 0.000 0.757 295 L CB -0.695 41.439 42.059 0.126 0.000 0.899 295 L HN 0.109 nan 8.230 nan 0.000 0.434 296 D N -1.149 119.297 120.400 0.076 0.000 2.342 296 D HA 0.004 4.640 4.640 -0.006 0.000 0.221 296 D C 1.856 178.171 176.300 0.026 0.000 1.101 296 D CA 0.314 54.343 54.000 0.049 0.000 0.837 296 D CB -0.086 40.747 40.800 0.055 0.000 0.938 296 D HN 0.456 nan 8.370 nan 0.000 0.508 297 C N -1.190 118.114 119.300 0.005 0.000 2.437 297 C HA 0.365 4.821 4.460 -0.006 0.000 0.283 297 C C 1.918 176.864 174.990 -0.073 0.000 1.424 297 C CA 0.466 59.497 59.018 0.021 0.000 1.782 297 C CB -0.777 27.017 27.740 0.090 0.000 1.833 297 C HN 0.399 nan 8.230 nan 0.000 0.532 298 G N 0.224 108.931 108.800 -0.156 0.000 2.211 298 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.201 298 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.201 298 G C 0.857 175.588 174.900 -0.280 0.000 0.997 298 G CA 0.308 45.309 45.100 -0.165 0.000 0.652 298 G HN 0.521 nan 8.290 nan 0.000 0.500 299 K N -0.619 119.460 120.400 -0.536 0.000 2.305 299 K HA 0.298 4.614 4.320 -0.006 0.000 0.199 299 K C 0.204 176.376 176.600 -0.714 0.000 1.047 299 K CA 0.523 56.352 56.287 -0.763 0.000 0.976 299 K CB 0.072 31.808 32.500 -1.274 0.000 0.765 299 K HN 0.431 nan 8.250 nan 0.000 0.474 300 F N 0.731 120.564 119.950 -0.195 0.000 2.546 300 F HA 0.343 4.866 4.527 -0.006 0.000 0.320 300 F C 0.441 176.098 175.800 -0.238 0.000 1.076 300 F CA -1.291 56.556 58.000 -0.253 0.000 0.928 300 F CB 1.662 40.454 39.000 -0.348 0.000 1.189 300 F HN -0.256 nan 8.300 nan 0.000 0.465 301 E N 0.849 121.007 120.200 -0.069 0.000 2.393 301 E HA 0.272 4.618 4.350 -0.006 0.000 0.265 301 E C 0.539 176.984 176.600 -0.259 0.000 0.941 301 E CA -0.755 55.572 56.400 -0.121 0.000 0.801 301 E CB 2.255 31.907 29.700 -0.081 0.000 1.313 301 E HN 0.576 nan 8.360 nan 0.000 0.435 302 I N 1.365 121.852 120.570 -0.138 0.000 2.454 302 I HA -0.231 3.935 4.170 -0.006 0.000 0.254 302 I C 1.961 178.019 176.117 -0.098 0.000 1.156 302 I CA 1.991 63.242 61.300 -0.082 0.000 1.433 302 I CB -0.349 37.702 38.000 0.086 0.000 1.082 302 I HN 0.624 nan 8.210 nan 0.000 0.432 303 T N -3.242 111.260 114.554 -0.086 0.000 3.113 303 T HA -0.008 4.339 4.350 -0.006 0.000 0.263 303 T C 1.784 176.438 174.700 -0.077 0.000 1.143 303 T CA 1.067 63.139 62.100 -0.047 0.000 1.090 303 T CB -0.593 68.259 68.868 -0.026 0.000 0.922 303 T HN 0.266 nan 8.240 nan 0.000 0.521 304 S N 0.711 116.282 115.700 -0.215 0.000 2.489 304 S HA 0.246 4.712 4.470 -0.006 0.000 0.228 304 S C 0.095 174.614 174.600 -0.135 0.000 0.995 304 S CA -0.034 58.052 58.200 -0.190 0.000 0.934 304 S CB -0.350 62.710 63.200 -0.234 0.000 0.771 304 S HN 0.499 nan 8.310 nan 0.000 0.522 305 F N 0.790 120.762 119.950 0.036 0.000 2.399 305 F HA 0.341 4.865 4.527 -0.006 0.000 0.342 305 F C 0.280 176.149 175.800 0.115 0.000 1.106 305 F CA -2.542 55.497 58.000 0.065 0.000 1.196 305 F CB 0.031 39.053 39.000 0.037 0.000 1.163 305 F HN 0.212 nan 8.300 nan 0.000 0.547 306 W N 4.402 125.831 121.300 0.215 0.000 2.385 306 W HA 0.255 4.911 4.660 -0.006 0.000 0.336 306 W C 1.066 177.651 176.519 0.110 0.000 1.351 306 W CA 1.462 58.884 57.345 0.128 0.000 1.295 306 W CB 0.218 29.742 29.460 0.108 0.000 1.239 306 W HN 0.895 nan 8.180 nan 0.000 0.565 307 T N 0.926 115.159 114.554 -0.535 0.000 6.012 307 T HA -0.284 4.062 4.350 -0.006 0.000 0.275 307 T C 0.488 175.055 174.700 -0.222 0.000 2.192 307 T CA 0.956 62.723 62.100 -0.554 0.000 3.727 307 T CB -1.827 66.660 68.868 -0.634 0.000 0.778 307 T HN 0.608 nan 8.240 nan 0.000 0.875 308 L N 0.971 122.145 121.223 -0.082 0.000 2.769 308 L HA 0.561 4.897 4.340 -0.006 0.000 0.240 308 L C 2.359 179.224 176.870 -0.009 0.000 1.163 308 L CA 0.355 55.182 54.840 -0.021 0.000 0.962 308 L CB 0.135 42.227 42.059 0.055 0.000 1.258 308 L HN 0.469 nan 8.230 nan 0.000 0.513 309 G N -0.193 108.598 108.800 -0.015 0.000 2.920 309 G HA2 0.272 4.228 3.960 -0.006 0.000 0.208 309 G HA3 0.272 4.228 3.960 -0.006 0.000 0.208 309 G C 0.664 175.560 174.900 -0.007 0.000 1.159 309 G CA 0.607 45.707 45.100 0.001 0.000 0.784 309 G HN 0.431 nan 8.290 nan 0.000 0.535 310 G N -0.360 108.428 108.800 -0.021 0.000 3.302 310 G HA2 0.350 4.306 3.960 -0.006 0.000 0.170 310 G HA3 0.350 4.306 3.960 -0.006 0.000 0.170 310 G C 1.250 176.139 174.900 -0.018 0.000 1.119 310 G CA 0.538 45.627 45.100 -0.019 0.000 0.826 310 G HN 0.426 nan 8.290 nan 0.000 0.646 311 V N -0.995 118.907 119.914 -0.020 0.000 2.548 311 V HA 0.014 4.130 4.120 -0.006 0.000 0.249 311 V C 2.594 178.680 176.094 -0.012 0.000 1.055 311 V CA 1.855 64.147 62.300 -0.015 0.000 1.065 311 V CB -0.792 31.021 31.823 -0.017 0.000 0.681 311 V HN 0.397 nan 8.190 nan 0.000 0.462 312 L N 2.817 124.027 121.223 -0.021 0.000 2.017 312 L HA 0.149 4.485 4.340 -0.006 0.000 0.208 312 L C 2.475 179.340 176.870 -0.008 0.000 1.073 312 L CA 2.464 57.293 54.840 -0.017 0.000 0.745 312 L CB -1.476 40.560 42.059 -0.039 0.000 0.894 312 L HN 0.313 nan 8.230 nan 0.000 0.432 313 G N -0.668 108.125 108.800 -0.012 0.000 2.440 313 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.218 313 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.218 313 G C 1.698 176.605 174.900 0.012 0.000 1.154 313 G CA 0.973 46.074 45.100 0.002 0.000 0.767 313 G HN 0.443 nan 8.290 nan 0.000 0.552 314 K N 0.066 120.470 120.400 0.007 0.000 2.097 314 K HA -0.046 4.270 4.320 -0.006 0.000 0.205 314 K C 2.363 178.977 176.600 0.023 0.000 1.050 314 K CA 1.119 57.414 56.287 0.013 0.000 0.938 314 K CB -0.130 32.373 32.500 0.006 0.000 0.718 314 K HN 0.469 nan 8.250 nan 0.000 0.442 315 E N 1.268 121.482 120.200 0.024 0.000 2.077 315 E HA -0.183 4.164 4.350 -0.006 0.000 0.193 315 E C 1.984 178.617 176.600 0.056 0.000 0.989 315 E CA 0.846 57.270 56.400 0.040 0.000 0.800 315 E CB 0.020 29.745 29.700 0.040 0.000 0.746 315 E HN 0.211 nan 8.360 nan 0.000 0.452 316 L N 0.585 121.835 121.223 0.046 0.000 2.083 316 L HA -0.180 4.156 4.340 -0.006 0.000 0.209 316 L C 2.523 179.436 176.870 0.072 0.000 1.083 316 L CA 0.802 55.675 54.840 0.055 0.000 0.752 316 L CB -0.306 41.773 42.059 0.033 0.000 0.899 316 L HN 0.253 nan 8.230 nan 0.000 0.433 317 I N -0.022 120.581 120.570 0.057 0.000 2.208 317 I HA -0.329 3.837 4.170 -0.006 0.000 0.245 317 I C 2.181 178.339 176.117 0.070 0.000 1.097 317 I CA 1.665 62.998 61.300 0.055 0.000 1.363 317 I CB -0.236 37.785 38.000 0.035 0.000 1.051 317 I HN 0.306 nan 8.210 nan 0.000 0.413 318 D N 0.250 120.692 120.400 0.070 0.000 2.091 318 D HA -0.134 4.503 4.640 -0.006 0.000 0.199 318 D C 2.181 178.553 176.300 0.121 0.000 0.980 318 D CA 1.118 55.166 54.000 0.080 0.000 0.831 318 D CB 0.135 40.973 40.800 0.064 0.000 0.987 318 D HN 0.028 nan 8.370 nan 0.000 0.460 319 V N 0.602 120.595 119.914 0.132 0.000 2.343 319 V HA -0.184 3.932 4.120 -0.006 0.000 0.247 319 V C 2.306 178.585 176.094 0.308 0.000 1.051 319 V CA 1.255 63.662 62.300 0.178 0.000 1.036 319 V CB -0.466 31.444 31.823 0.145 0.000 0.654 319 V HN 0.343 nan 8.190 nan 0.000 0.451 320 L N -0.361 121.022 121.223 0.266 0.000 2.591 320 L HA 0.115 4.451 4.340 -0.006 0.000 0.228 320 L C 0.368 177.417 176.870 0.298 0.000 1.133 320 L CA 0.169 55.203 54.840 0.323 0.000 0.880 320 L CB -0.491 41.692 42.059 0.206 0.000 1.033 320 L HN 0.358 nan 8.230 nan 0.000 0.450 321 D N 1.067 121.599 120.400 0.219 0.000 2.699 321 D HA -0.165 4.472 4.640 -0.006 0.000 0.239 321 D C -0.053 176.254 176.300 0.011 0.000 1.136 321 D CA 0.742 54.824 54.000 0.137 0.000 0.668 321 D CB -1.300 39.617 40.800 0.194 0.000 1.060 321 D HN 0.266 nan 8.370 nan 0.000 0.429 322 L N 0.399 121.616 121.223 -0.011 0.000 2.417 322 L HA 0.343 4.679 4.340 -0.006 0.000 0.268 322 L C -1.291 175.463 176.870 -0.195 0.000 1.158 322 L CA -1.437 53.309 54.840 -0.156 0.000 0.819 322 L CB 0.254 42.304 42.059 -0.015 0.000 1.112 322 L HN -0.125 nan 8.230 nan 0.000 0.458 323 P HA 0.042 nan 4.420 nan 0.000 0.276 323 P C 0.100 177.349 177.300 -0.086 0.000 1.261 323 P CA -0.258 62.735 63.100 -0.178 0.000 0.800 323 P CB 0.408 31.965 31.700 -0.238 0.000 1.066 324 H N -0.070 118.954 119.070 -0.077 0.000 2.495 324 H HA 0.039 4.591 4.556 -0.006 0.000 0.287 324 H C 0.038 175.336 175.328 -0.050 0.000 1.033 324 H CA 0.513 56.529 56.048 -0.053 0.000 1.307 324 H CB 0.430 30.167 29.762 -0.042 0.000 1.401 324 H HN 0.568 nan 8.280 nan 0.000 0.555 325 E N 0.301 120.135 120.200 -0.610 0.000 2.367 325 E HA 0.258 4.604 4.350 -0.006 0.000 0.273 325 E C -0.964 175.492 176.600 -0.240 0.000 0.903 325 E CA -0.946 55.198 56.400 -0.428 0.000 0.764 325 E CB 1.305 30.678 29.700 -0.544 0.000 1.252 325 E HN 0.231 nan 8.360 nan 0.000 0.446 326 N N 0.667 119.280 118.700 -0.144 0.000 2.754 326 N HA -0.264 4.472 4.740 -0.006 0.000 0.248 326 N C 0.594 176.090 175.510 -0.023 0.000 1.093 326 N CA 0.795 53.802 53.050 -0.071 0.000 0.699 326 N CB -1.217 37.233 38.487 -0.062 0.000 1.016 326 N HN 0.651 nan 8.380 nan 0.000 0.552 327 S N -0.544 115.137 115.700 -0.032 0.000 2.402 327 S HA -0.064 4.402 4.470 -0.006 0.000 0.229 327 S C 1.592 176.246 174.600 0.090 0.000 1.021 327 S CA 0.862 59.074 58.200 0.021 0.000 0.974 327 S CB -0.052 63.145 63.200 -0.005 0.000 0.800 327 S HN 0.452 nan 8.310 nan 0.000 0.484 328 I N 1.907 122.514 120.570 0.062 0.000 2.163 328 I HA -0.148 4.018 4.170 -0.006 0.000 0.240 328 I C 2.805 178.973 176.117 0.086 0.000 1.081 328 I CA 1.595 62.955 61.300 0.100 0.000 1.353 328 I CB -0.337 37.726 38.000 0.105 0.000 1.054 328 I HN 0.305 nan 8.210 nan 0.000 0.407 329 K N 0.307 120.741 120.400 0.058 0.000 2.103 329 K HA -0.300 4.016 4.320 -0.006 0.000 0.207 329 K C 2.226 178.839 176.600 0.021 0.000 1.048 329 K CA 1.848 58.153 56.287 0.029 0.000 0.930 329 K CB -0.208 32.302 32.500 0.017 0.000 0.716 329 K HN 0.346 nan 8.250 nan 0.000 0.444 330 H N 0.450 119.499 119.070 -0.036 0.000 2.321 330 H HA -0.073 4.479 4.556 -0.006 0.000 0.300 330 H C 1.892 177.182 175.328 -0.063 0.000 1.087 330 H CA 2.338 58.345 56.048 -0.068 0.000 1.319 330 H CB -0.062 29.664 29.762 -0.059 0.000 1.379 330 H HN 0.171 nan 8.280 nan 0.000 0.501 331 I N -0.023 120.632 120.570 0.141 0.000 2.208 331 I HA -0.280 3.887 4.170 -0.006 0.000 0.245 331 I C 2.822 179.018 176.117 0.133 0.000 1.097 331 I CA 1.409 62.856 61.300 0.246 0.000 1.363 331 I CB -0.343 37.813 38.000 0.261 0.000 1.051 331 I HN 0.289 nan 8.210 nan 0.000 0.413 332 R N 0.943 121.447 120.500 0.007 0.000 2.081 332 R HA -0.183 4.153 4.340 -0.006 0.000 0.235 332 R C 2.003 178.243 176.300 -0.100 0.000 1.131 332 R CA 1.714 57.767 56.100 -0.080 0.000 0.960 332 R CB -0.033 30.213 30.300 -0.089 0.000 0.856 332 R HN 0.437 nan 8.270 nan 0.000 0.436 333 E N -1.354 118.752 120.200 -0.158 0.000 2.318 333 E HA -0.027 4.319 4.350 -0.006 0.000 0.193 333 E C 1.582 177.989 176.600 -0.322 0.000 0.998 333 E CA 1.069 57.351 56.400 -0.196 0.000 0.859 333 E CB 0.354 29.946 29.700 -0.180 0.000 0.812 333 E HN 0.316 nan 8.360 nan 0.000 0.492 334 T N 0.078 114.303 114.554 -0.549 0.000 2.942 334 T HA -0.058 4.289 4.350 -0.006 0.000 0.265 334 T C 0.271 174.395 174.700 -0.959 0.000 1.062 334 T CA 0.666 62.191 62.100 -0.960 0.000 1.139 334 T CB 0.079 67.963 68.868 -1.641 0.000 0.883 334 T HN 0.217 nan 8.240 nan 0.000 0.468 335 W N 2.482 123.729 121.300 -0.089 0.000 2.165 335 W HA 0.307 4.963 4.660 -0.006 0.000 0.288 335 W C -2.404 174.189 176.519 0.124 0.000 0.900 335 W CA -2.383 54.980 57.345 0.031 0.000 1.914 335 W CB 0.389 29.889 29.460 0.068 0.000 2.091 335 W HN 0.151 nan 8.180 nan 0.000 0.399 336 P HA -0.058 nan 4.420 nan 0.000 0.227 336 P C 0.766 178.210 177.300 0.240 0.000 1.161 336 P CA 1.329 64.503 63.100 0.123 0.000 0.788 336 P CB 0.770 32.482 31.700 0.021 0.000 0.822 337 D N -0.220 120.353 120.400 0.288 0.000 2.490 337 D HA 0.041 4.677 4.640 -0.006 0.000 0.244 337 D C 0.616 177.068 176.300 0.254 0.000 0.979 337 D CA 0.928 55.066 54.000 0.231 0.000 0.924 337 D CB 0.165 41.038 40.800 0.122 0.000 1.075 337 D HN 0.395 nan 8.370 nan 0.000 0.488 338 N N -1.655 117.111 118.700 0.111 0.000 2.823 338 N HA 0.396 5.132 4.740 -0.006 0.000 0.251 338 N C -0.043 175.051 175.510 -0.694 0.000 1.392 338 N CA -0.456 52.323 53.050 -0.452 0.000 0.864 338 N CB 1.326 39.672 38.487 -0.236 0.000 1.481 338 N HN -0.167 nan 8.380 nan 0.000 0.508 339 A N -0.005 122.138 122.820 -1.128 0.000 2.067 339 A HA 0.130 4.447 4.320 -0.006 0.000 0.219 339 A C 1.910 179.330 177.584 -0.273 0.000 1.158 339 A CA 1.613 53.260 52.037 -0.650 0.000 0.661 339 A CB -1.498 17.188 19.000 -0.523 0.000 0.801 339 A HN 0.837 nan 8.150 nan 0.000 0.452 340 G N -0.604 108.066 108.800 -0.218 0.000 2.450 340 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.220 340 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.220 340 G C 1.546 176.418 174.900 -0.046 0.000 1.130 340 G CA 1.012 46.046 45.100 -0.110 0.000 0.760 340 G HN 0.660 nan 8.290 nan 0.000 0.557 341 Q N -0.812 118.990 119.800 0.004 0.000 2.050 341 Q HA -0.032 4.304 4.340 -0.006 0.000 0.202 341 Q C 2.478 178.513 176.000 0.058 0.000 0.980 341 Q CA 1.114 57.008 55.803 0.152 0.000 0.840 341 Q CB -0.284 28.644 28.738 0.318 0.000 0.898 341 Q HN 0.423 nan 8.270 nan 0.000 0.424 342 L N 1.403 122.490 121.223 -0.227 0.000 2.056 342 L HA -0.169 4.168 4.340 -0.006 0.000 0.207 342 L C 2.177 178.848 176.870 -0.332 0.000 1.078 342 L CA 1.849 56.259 54.840 -0.716 0.000 0.749 342 L CB -0.465 41.156 42.059 -0.729 0.000 0.901 342 L HN 0.049 nan 8.230 nan 0.000 0.433 343 K N -0.427 119.862 120.400 -0.185 0.000 2.063 343 K HA -0.277 4.039 4.320 -0.006 0.000 0.208 343 K C 2.137 178.697 176.600 -0.066 0.000 1.048 343 K CA 1.914 58.130 56.287 -0.119 0.000 0.928 343 K CB -0.177 32.264 32.500 -0.098 0.000 0.713 343 K HN 0.561 nan 8.250 nan 0.000 0.442 344 E N -0.408 119.779 120.200 -0.022 0.000 2.077 344 E HA -0.211 4.135 4.350 -0.006 0.000 0.193 344 E C 1.866 178.490 176.600 0.041 0.000 0.989 344 E CA 1.070 57.479 56.400 0.015 0.000 0.800 344 E CB -0.208 29.524 29.700 0.054 0.000 0.746 344 E HN 0.382 nan 8.360 nan 0.000 0.452 345 F N 0.957 120.870 119.950 -0.062 0.000 2.102 345 F HA -0.158 4.366 4.527 -0.006 0.000 0.298 345 F C 1.941 177.686 175.800 -0.092 0.000 1.105 345 F CA 1.328 59.315 58.000 -0.022 0.000 1.239 345 F CB -0.067 38.953 39.000 0.033 0.000 0.991 345 F HN 0.008 nan 8.300 nan 0.000 0.474 346 L N -0.017 121.245 121.223 0.065 0.000 2.017 346 L HA -0.255 4.082 4.340 -0.006 0.000 0.208 346 L C 2.148 178.930 176.870 -0.147 0.000 1.073 346 L CA 1.519 56.330 54.840 -0.049 0.000 0.745 346 L CB -0.810 41.200 42.059 -0.081 0.000 0.894 346 L HN 0.092 nan 8.230 nan 0.000 0.432 347 D N 0.027 120.351 120.400 -0.127 0.000 2.149 347 D HA -0.180 4.456 4.640 -0.006 0.000 0.198 347 D C 2.180 178.377 176.300 -0.171 0.000 0.990 347 D CA 1.498 55.413 54.000 -0.143 0.000 0.839 347 D CB -0.055 40.687 40.800 -0.097 0.000 0.948 347 D HN 0.360 nan 8.370 nan 0.000 0.460 348 A N 1.193 123.905 122.820 -0.180 0.000 1.898 348 A HA -0.164 4.153 4.320 -0.006 0.000 0.216 348 A C 2.088 179.533 177.584 -0.231 0.000 1.181 348 A CA 1.159 53.080 52.037 -0.194 0.000 0.620 348 A CB -0.191 18.680 19.000 -0.214 0.000 0.819 348 A HN -0.001 nan 8.150 nan 0.000 0.442 349 K N -0.235 119.990 120.400 -0.293 0.000 2.057 349 K HA -0.075 4.242 4.320 -0.006 0.000 0.207 349 K C 1.962 178.371 176.600 -0.317 0.000 1.049 349 K CA 1.407 57.539 56.287 -0.257 0.000 0.931 349 K CB -0.765 31.606 32.500 -0.215 0.000 0.714 349 K HN 0.343 nan 8.250 nan 0.000 0.440 350 V N 1.793 121.422 119.914 -0.475 0.000 2.548 350 V HA -0.176 3.940 4.120 -0.006 0.000 0.249 350 V C 2.589 178.374 176.094 -0.515 0.000 1.055 350 V CA 2.256 64.020 62.300 -0.894 0.000 1.065 350 V CB -0.567 30.827 31.823 -0.716 0.000 0.681 350 V HN 0.418 nan 8.190 nan 0.000 0.462 351 K N -0.907 119.339 120.400 -0.257 0.000 2.486 351 K HA 0.025 4.342 4.320 -0.006 0.000 0.194 351 K C 1.110 177.677 176.600 -0.056 0.000 1.033 351 K CA 0.426 56.640 56.287 -0.121 0.000 1.004 351 K CB -0.261 32.182 32.500 -0.096 0.000 0.798 351 K HN 0.411 nan 8.250 nan 0.000 0.495 352 Q N 0.912 120.678 119.800 -0.057 0.000 2.289 352 Q HA 0.041 4.378 4.340 -0.006 0.000 0.273 352 Q C 1.479 177.520 176.000 0.068 0.000 1.029 352 Q CA 0.595 56.400 55.803 0.003 0.000 0.896 352 Q CB 1.351 30.090 28.738 0.003 0.000 1.182 352 Q HN 0.610 nan 8.270 nan 0.000 0.385 353 S N 2.331 118.057 115.700 0.044 0.000 2.413 353 S HA -0.202 4.264 4.470 -0.006 0.000 0.237 353 S C 0.452 175.087 174.600 0.058 0.000 1.044 353 S CA 1.814 60.043 58.200 0.048 0.000 1.024 353 S CB 0.117 63.332 63.200 0.024 0.000 0.829 353 S HN 0.528 nan 8.310 nan 0.000 0.475 354 D N 0.153 120.589 120.400 0.061 0.000 2.525 354 D HA 0.238 4.875 4.640 -0.006 0.000 0.229 354 D C -0.472 175.880 176.300 0.086 0.000 1.202 354 D CA -0.353 53.677 54.000 0.049 0.000 0.828 354 D CB -0.225 40.592 40.800 0.028 0.000 1.008 354 D HN 0.689 nan 8.370 nan 0.000 0.493 355 Y N 1.312 121.602 120.300 -0.017 0.000 2.336 355 Y HA 0.300 4.846 4.550 -0.006 0.000 0.335 355 Y C -0.248 175.644 175.900 -0.014 0.000 1.046 355 Y CA -0.888 57.203 58.100 -0.016 0.000 1.198 355 Y CB 0.867 39.315 38.460 -0.021 0.000 1.182 355 Y HN -0.267 nan 8.280 nan 0.000 0.502 356 D N 5.634 125.746 120.400 -0.480 0.000 2.411 356 D HA 0.194 4.830 4.640 -0.006 0.000 0.225 356 D C 1.157 177.036 176.300 -0.701 0.000 1.156 356 D CA 0.176 53.916 54.000 -0.433 0.000 0.874 356 D CB 0.876 41.532 40.800 -0.239 0.000 1.034 356 D HN 0.889 nan 8.370 nan 0.000 0.502 357 R N 2.169 122.317 120.500 -0.586 0.000 2.148 357 R HA -0.115 4.221 4.340 -0.006 0.000 0.227 357 R C 2.135 178.306 176.300 -0.215 0.000 1.103 357 R CA 1.781 57.634 56.100 -0.413 0.000 0.983 357 R CB -1.353 28.902 30.300 -0.075 0.000 0.874 357 R HN 0.576 nan 8.270 nan 0.000 0.451 358 S N 0.078 115.676 115.700 -0.169 0.000 2.447 358 S HA -0.140 4.326 4.470 -0.006 0.000 0.233 358 S C 1.945 176.483 174.600 -0.105 0.000 1.006 358 S CA 1.789 59.926 58.200 -0.106 0.000 0.957 358 S CB -0.312 62.840 63.200 -0.081 0.000 0.773 358 S HN 0.702 nan 8.310 nan 0.000 0.507 359 T N -1.625 112.844 114.554 -0.142 0.000 3.001 359 T HA 0.305 4.652 4.350 -0.006 0.000 0.251 359 T C 0.703 175.338 174.700 -0.108 0.000 1.040 359 T CA 0.194 62.228 62.100 -0.110 0.000 0.985 359 T CB -0.008 68.798 68.868 -0.103 0.000 1.011 359 T HN 0.318 nan 8.240 nan 0.000 0.509 360 S N 1.096 116.702 115.700 -0.157 0.000 2.601 360 S HA 0.309 4.776 4.470 -0.006 0.000 0.271 360 S C 0.450 175.037 174.600 -0.022 0.000 1.305 360 S CA -0.557 57.590 58.200 -0.089 0.000 1.022 360 S CB 0.498 63.618 63.200 -0.132 0.000 0.940 360 S HN 0.384 nan 8.310 nan 0.000 0.525 361 N N 2.074 120.781 118.700 0.011 0.000 2.235 361 N HA 0.341 5.078 4.740 -0.006 0.000 0.209 361 N C -0.729 174.799 175.510 0.029 0.000 1.122 361 N CA -0.018 53.037 53.050 0.009 0.000 0.845 361 N CB 0.142 38.623 38.487 -0.009 0.000 1.004 361 N HN 0.528 nan 8.380 nan 0.000 0.499 362 I N 0.295 120.913 120.570 0.081 0.000 2.353 362 I HA 0.091 4.257 4.170 -0.006 0.000 0.293 362 I C -0.196 175.979 176.117 0.097 0.000 0.992 362 I CA -0.693 60.656 61.300 0.081 0.000 1.268 362 I CB 0.996 39.059 38.000 0.105 0.000 1.387 362 I HN -0.007 nan 8.210 nan 0.000 0.478 363 D N 9.344 129.771 120.400 0.044 0.000 2.339 363 D HA 0.166 4.802 4.640 -0.006 0.000 0.241 363 D C -1.537 174.777 176.300 0.024 0.000 1.183 363 D CA -2.267 51.757 54.000 0.040 0.000 0.859 363 D CB 1.493 42.303 40.800 0.016 0.000 1.067 363 D HN 0.236 nan 8.370 nan 0.000 0.484 364 P HA -0.063 nan 4.420 nan 0.000 0.226 364 P C 1.367 178.653 177.300 -0.024 0.000 1.153 364 P CA 0.543 63.632 63.100 -0.018 0.000 0.777 364 P CB 0.394 32.096 31.700 0.004 0.000 0.794 365 L N -1.166 120.054 121.223 -0.005 0.000 2.509 365 L HA 0.089 4.425 4.340 -0.006 0.000 0.222 365 L C 1.391 178.252 176.870 -0.015 0.000 1.123 365 L CA 0.737 55.571 54.840 -0.010 0.000 0.856 365 L CB -0.295 41.764 42.059 -0.001 0.000 0.985 365 L HN -0.184 nan 8.230 nan 0.000 0.456 366 K N -0.106 120.285 120.400 -0.016 0.000 2.896 366 K HA 0.173 4.489 4.320 -0.006 0.000 0.210 366 K C 1.370 177.952 176.600 -0.031 0.000 1.116 366 K CA 0.204 56.481 56.287 -0.017 0.000 1.050 366 K CB 0.386 32.881 32.500 -0.008 0.000 0.812 366 K HN 0.146 nan 8.250 nan 0.000 0.462 367 T N -2.577 111.950 114.554 -0.045 0.000 2.951 367 T HA -0.035 4.312 4.350 -0.006 0.000 0.268 367 T C 1.991 176.652 174.700 -0.066 0.000 1.073 367 T CA 0.998 63.060 62.100 -0.063 0.000 1.134 367 T CB 0.072 68.892 68.868 -0.080 0.000 0.884 367 T HN 0.101 nan 8.240 nan 0.000 0.479 368 A N 2.480 125.267 122.820 -0.054 0.000 1.877 368 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 368 A C 2.192 179.750 177.584 -0.043 0.000 1.186 368 A CA 1.812 53.817 52.037 -0.053 0.000 0.620 368 A CB -0.837 18.138 19.000 -0.041 0.000 0.822 368 A HN 0.469 nan 8.150 nan 0.000 0.443 369 D N -0.485 119.900 120.400 -0.025 0.000 2.117 369 D HA -0.118 4.518 4.640 -0.006 0.000 0.197 369 D C 1.849 178.130 176.300 -0.031 0.000 0.987 369 D CA 1.213 55.210 54.000 -0.005 0.000 0.829 369 D CB -0.469 40.339 40.800 0.014 0.000 0.961 369 D HN 0.324 nan 8.370 nan 0.000 0.460 370 L N 1.110 122.301 121.223 -0.053 0.000 2.017 370 L HA -0.076 4.260 4.340 -0.006 0.000 0.208 370 L C 2.131 178.937 176.870 -0.106 0.000 1.073 370 L CA 1.799 56.590 54.840 -0.083 0.000 0.745 370 L CB -0.984 41.030 42.059 -0.075 0.000 0.894 370 L HN -0.019 nan 8.230 nan 0.000 0.432 371 A N -0.768 121.990 122.820 -0.104 0.000 1.908 371 A HA -0.287 4.029 4.320 -0.006 0.000 0.218 371 A C 2.343 179.890 177.584 -0.061 0.000 1.181 371 A CA 1.893 53.858 52.037 -0.120 0.000 0.627 371 A CB -0.778 18.135 19.000 -0.145 0.000 0.818 371 A HN 0.651 nan 8.150 nan 0.000 0.445 372 E N -0.050 120.119 120.200 -0.052 0.000 2.072 372 E HA -0.249 4.098 4.350 -0.006 0.000 0.191 372 E C 2.071 178.676 176.600 0.008 0.000 0.985 372 E CA 1.500 57.903 56.400 0.005 0.000 0.801 372 E CB -0.177 29.535 29.700 0.019 0.000 0.750 372 E HN 0.645 nan 8.360 nan 0.000 0.452 373 K N 0.533 120.847 120.400 -0.143 0.000 2.026 373 K HA -0.155 4.161 4.320 -0.006 0.000 0.208 373 K C 2.272 178.612 176.600 -0.434 0.000 1.048 373 K CA 1.450 57.410 56.287 -0.546 0.000 0.929 373 K CB -0.157 32.008 32.500 -0.558 0.000 0.713 373 K HN 0.192 nan 8.250 nan 0.000 0.439 374 L N 0.096 121.192 121.223 -0.211 0.000 2.056 374 L HA -0.125 4.211 4.340 -0.006 0.000 0.207 374 L C 2.469 179.327 176.870 -0.021 0.000 1.078 374 L CA 1.049 55.819 54.840 -0.117 0.000 0.749 374 L CB -0.481 41.531 42.059 -0.078 0.000 0.901 374 L HN 0.211 nan 8.230 nan 0.000 0.433 375 F N 1.100 120.987 119.950 -0.106 0.000 2.069 375 F HA -0.255 4.268 4.527 -0.006 0.000 0.298 375 F C 2.511 178.297 175.800 -0.024 0.000 1.113 375 F CA 1.772 59.752 58.000 -0.033 0.000 1.214 375 F CB -0.042 38.943 39.000 -0.025 0.000 0.978 375 F HN -0.142 nan 8.300 nan 0.000 0.474 376 K N 0.046 120.540 120.400 0.157 0.000 2.103 376 K HA -0.074 4.242 4.320 -0.006 0.000 0.204 376 K C 2.115 178.689 176.600 -0.043 0.000 1.052 376 K CA 1.318 57.665 56.287 0.101 0.000 0.945 376 K CB -0.325 32.326 32.500 0.251 0.000 0.722 376 K HN 0.323 nan 8.250 nan 0.000 0.443 377 L N 1.261 122.374 121.223 -0.185 0.000 2.042 377 L HA -0.207 4.130 4.340 -0.006 0.000 0.210 377 L C 2.490 179.204 176.870 -0.260 0.000 1.076 377 L CA 1.504 56.105 54.840 -0.399 0.000 0.749 377 L CB -0.550 41.106 42.059 -0.673 0.000 0.893 377 L HN 0.270 nan 8.230 nan 0.000 0.432 378 S N -0.591 115.048 115.700 -0.102 0.000 2.507 378 S HA -0.131 4.335 4.470 -0.006 0.000 0.235 378 S C 1.788 176.368 174.600 -0.034 0.000 0.988 378 S CA 0.626 58.831 58.200 0.010 0.000 0.944 378 S CB -0.210 62.988 63.200 -0.004 0.000 0.762 378 S HN 0.433 nan 8.310 nan 0.000 0.526 379 R N 0.054 120.498 120.500 -0.092 0.000 2.437 379 R HA 0.340 4.677 4.340 -0.006 0.000 0.257 379 R C 1.239 177.536 176.300 -0.004 0.000 0.927 379 R CA 0.348 56.407 56.100 -0.068 0.000 1.078 379 R CB 0.366 30.582 30.300 -0.139 0.000 1.161 379 R HN 0.475 nan 8.270 nan 0.000 0.529 380 G N 1.959 110.755 108.800 -0.007 0.000 2.176 380 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.252 380 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.252 380 G C 0.446 175.360 174.900 0.023 0.000 1.024 380 G CA 0.040 45.148 45.100 0.014 0.000 0.755 380 G HN 0.219 nan 8.290 nan 0.000 0.507 381 R N -1.002 119.519 120.500 0.035 0.000 2.629 381 R HA 0.173 4.509 4.340 -0.006 0.000 0.408 381 R C -0.227 176.143 176.300 0.117 0.000 1.057 381 R CA -0.548 55.593 56.100 0.069 0.000 1.119 381 R CB 0.394 30.743 30.300 0.081 0.000 1.403 381 R HN 0.423 nan 8.270 nan 0.000 0.576 382 Y N 1.413 121.684 120.300 -0.048 0.000 2.535 382 Y HA 0.462 5.008 4.550 -0.006 0.000 0.349 382 Y C 0.267 176.159 175.900 -0.012 0.000 0.992 382 Y CA -1.090 56.989 58.100 -0.035 0.000 1.248 382 Y CB 0.811 39.216 38.460 -0.093 0.000 1.124 382 Y HN 0.123 nan 8.280 nan 0.000 0.520 383 G N 7.578 116.240 108.800 -0.230 0.000 2.327 383 G HA2 0.468 4.424 3.960 -0.006 0.000 0.302 383 G HA3 0.468 4.424 3.960 -0.006 0.000 0.302 383 G C -1.063 173.714 174.900 -0.204 0.000 1.113 383 G CA -0.619 44.388 45.100 -0.154 0.000 0.921 383 G HN 0.655 nan 8.290 nan 0.000 0.425 384 L N 4.396 125.451 121.223 -0.281 0.000 2.322 384 L HA 0.446 4.782 4.340 -0.006 0.000 0.279 384 L C -1.710 174.852 176.870 -0.513 0.000 1.036 384 L CA -2.118 52.507 54.840 -0.358 0.000 0.807 384 L CB 2.668 44.520 42.059 -0.345 0.000 1.226 384 L HN 0.362 nan 8.230 nan 0.000 0.433 385 P HA 0.140 nan 4.420 nan 0.000 0.272 385 P C -0.970 175.975 177.300 -0.593 0.000 1.230 385 P CA -0.500 61.896 63.100 -1.173 0.000 0.788 385 P CB 0.834 31.858 31.700 -1.127 0.000 0.949 386 L N 1.335 122.290 121.223 -0.446 0.000 2.326 386 L HA 0.268 4.604 4.340 -0.006 0.000 0.278 386 L C 0.671 177.403 176.870 -0.230 0.000 1.092 386 L CA 0.490 55.145 54.840 -0.308 0.000 0.810 386 L CB 0.673 42.620 42.059 -0.188 0.000 1.153 386 L HN 0.378 nan 8.230 nan 0.000 0.439 387 S N 0.509 116.102 115.700 -0.179 0.000 2.437 387 S HA 0.500 4.967 4.470 -0.006 0.000 0.305 387 S C -0.155 174.400 174.600 -0.075 0.000 1.109 387 S CA -0.772 57.358 58.200 -0.116 0.000 1.099 387 S CB 1.491 64.633 63.200 -0.096 0.000 1.004 387 S HN 0.498 nan 8.310 nan 0.000 0.475 388 S N 2.548 118.214 115.700 -0.057 0.000 2.499 388 S HA 0.305 4.771 4.470 -0.006 0.000 0.275 388 S C 0.202 174.778 174.600 -0.040 0.000 1.257 388 S CA -0.796 57.381 58.200 -0.039 0.000 1.050 388 S CB 0.058 63.242 63.200 -0.028 0.000 0.937 388 S HN 0.628 nan 8.310 nan 0.000 0.490 389 R N 3.942 124.418 120.500 -0.039 0.000 2.528 389 R HA 0.439 4.776 4.340 -0.006 0.000 0.271 389 R C -1.897 174.364 176.300 -0.066 0.000 1.056 389 R CA -1.645 54.429 56.100 -0.042 0.000 1.117 389 R CB -0.056 30.224 30.300 -0.032 0.000 1.085 389 R HN 0.564 nan 8.270 nan 0.000 0.530 390 P HA 0.015 nan 4.420 nan 0.000 0.274 390 P C 0.934 178.133 177.300 -0.169 0.000 1.260 390 P CA -0.355 62.683 63.100 -0.103 0.000 0.793 390 P CB 0.575 32.232 31.700 -0.072 0.000 1.048 391 V N -0.494 119.272 119.914 -0.248 0.000 2.324 391 V HA -0.126 3.991 4.120 -0.006 0.000 0.250 391 V C 1.412 177.351 176.094 -0.257 0.000 1.060 391 V CA 1.748 63.817 62.300 -0.384 0.000 1.042 391 V CB -0.349 31.212 31.823 -0.437 0.000 0.650 391 V HN 0.469 nan 8.190 nan 0.000 0.450 392 V N -1.868 117.901 119.914 -0.243 0.000 3.147 392 V HA 0.466 4.583 4.120 -0.006 0.000 0.299 392 V C 0.045 176.025 176.094 -0.189 0.000 1.302 392 V CA -0.370 61.776 62.300 -0.256 0.000 1.015 392 V CB 2.329 33.865 31.823 -0.478 0.000 1.086 392 V HN 0.194 nan 8.190 nan 0.000 0.437 393 K N 2.426 122.792 120.400 -0.057 0.000 2.362 393 K HA 0.500 4.816 4.320 -0.006 0.000 0.203 393 K C 0.298 177.054 176.600 0.260 0.000 1.198 393 K CA 1.010 57.349 56.287 0.087 0.000 0.908 393 K CB 0.643 33.184 32.500 0.068 0.000 1.236 393 K HN 0.951 nan 8.250 nan 0.000 0.487 394 S N -0.729 115.106 115.700 0.225 0.000 2.588 394 S HA 0.617 5.083 4.470 -0.006 0.000 0.275 394 S C -0.998 173.776 174.600 0.290 0.000 1.130 394 S CA -0.937 57.458 58.200 0.324 0.000 0.855 394 S CB 1.561 64.872 63.200 0.185 0.000 1.116 394 S HN 0.083 nan 8.310 nan 0.000 0.472 395 M N 2.840 122.637 119.600 0.328 0.000 2.224 395 M HA 0.469 4.945 4.480 -0.006 0.000 0.281 395 M C -1.752 174.635 176.300 0.145 0.000 1.025 395 M CA -0.404 55.040 55.300 0.241 0.000 0.954 395 M CB 2.068 34.887 32.600 0.366 0.000 1.639 395 M HN 0.976 nan 8.290 nan 0.000 0.461 396 M N 3.040 122.687 119.600 0.080 0.000 2.456 396 M HA 0.553 5.029 4.480 -0.006 0.000 0.324 396 M C -1.524 174.736 176.300 -0.067 0.000 1.124 396 M CA -0.164 55.138 55.300 0.003 0.000 0.959 396 M CB 2.181 34.782 32.600 0.003 0.000 1.692 396 M HN 0.633 nan 8.290 nan 0.000 0.444 397 S N 3.620 119.189 115.700 -0.219 0.000 2.605 397 S HA 0.553 5.020 4.470 -0.006 0.000 0.308 397 S C -1.401 172.693 174.600 -0.844 0.000 1.113 397 S CA -0.677 57.262 58.200 -0.435 0.000 1.049 397 S CB 0.936 63.883 63.200 -0.422 0.000 1.001 397 S HN 0.865 nan 8.310 nan 0.000 0.480 398 N N 2.631 121.006 118.700 -0.542 0.000 2.249 398 N HA 0.607 5.343 4.740 -0.006 0.000 0.296 398 N C -1.600 173.817 175.510 -0.155 0.000 1.051 398 N CA -0.604 52.225 53.050 -0.368 0.000 0.815 398 N CB 1.310 39.717 38.487 -0.133 0.000 1.487 398 N HN 0.367 nan 8.380 nan 0.000 0.475 399 K N 2.133 122.497 120.400 -0.059 0.000 2.640 399 K HA 0.446 4.763 4.320 -0.006 0.000 0.245 399 K C -1.576 174.943 176.600 -0.134 0.000 0.962 399 K CA -0.584 55.660 56.287 -0.072 0.000 0.896 399 K CB 0.278 32.629 32.500 -0.249 0.000 1.147 399 K HN 0.564 nan 8.250 nan 0.000 0.445 400 N N 3.271 121.923 118.700 -0.080 0.000 2.497 400 N HA 0.241 4.977 4.740 -0.006 0.000 0.268 400 N C -0.854 174.544 175.510 -0.188 0.000 1.171 400 N CA 0.069 53.066 53.050 -0.088 0.000 0.948 400 N CB 0.454 38.931 38.487 -0.016 0.000 1.069 400 N HN 0.452 nan 8.380 nan 0.000 0.460 401 L N 1.371 122.486 121.223 -0.180 0.000 2.329 401 L HA 0.742 5.079 4.340 -0.006 0.000 0.279 401 L C 0.862 177.652 176.870 -0.134 0.000 1.014 401 L CA -0.759 53.955 54.840 -0.210 0.000 0.814 401 L CB 1.240 43.174 42.059 -0.209 0.000 1.257 401 L HN 0.509 nan 8.230 nan 0.000 0.424 402 R N 1.847 122.272 120.500 -0.125 0.000 2.732 402 R HA 0.852 5.188 4.340 -0.006 0.000 0.278 402 R C 0.622 176.896 176.300 -0.044 0.000 0.976 402 R CA -0.039 56.013 56.100 -0.080 0.000 0.963 402 R CB 0.880 31.119 30.300 -0.102 0.000 1.150 402 R HN 0.996 nan 8.270 nan 0.000 0.478 403 G N 1.141 109.925 108.800 -0.027 0.000 2.611 403 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.301 403 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.301 403 G C 0.521 175.418 174.900 -0.005 0.000 1.233 403 G CA 0.850 45.944 45.100 -0.011 0.000 0.993 403 G HN 0.804 nan 8.290 nan 0.000 0.553 404 K N 1.105 121.509 120.400 0.007 0.000 2.576 404 K HA 0.369 4.685 4.320 -0.006 0.000 0.209 404 K C 2.064 178.686 176.600 0.037 0.000 1.049 404 K CA 0.708 57.005 56.287 0.016 0.000 1.140 404 K CB 0.435 32.939 32.500 0.007 0.000 0.871 404 K HN 0.536 nan 8.250 nan 0.000 0.479 405 S N -0.695 115.041 115.700 0.060 0.000 2.507 405 S HA -0.097 4.369 4.470 -0.006 0.000 0.235 405 S C 0.946 175.695 174.600 0.249 0.000 0.988 405 S CA -0.017 58.271 58.200 0.146 0.000 0.944 405 S CB -0.182 63.130 63.200 0.187 0.000 0.762 405 S HN 0.355 nan 8.310 nan 0.000 0.526 406 C N 1.997 121.388 119.300 0.151 0.000 3.164 406 C HA 0.582 5.038 4.460 -0.006 0.000 0.250 406 C C 0.493 175.538 174.990 0.091 0.000 1.151 406 C CA -0.805 58.311 59.018 0.164 0.000 1.449 406 C CB -0.738 27.100 27.740 0.163 0.000 1.825 406 C HN 0.522 nan 8.230 nan 0.000 0.478 407 N N 1.656 120.335 118.700 -0.035 0.000 2.203 407 N HA 0.222 4.958 4.740 -0.006 0.000 0.207 407 N C 0.138 175.320 175.510 -0.546 0.000 1.130 407 N CA 0.638 53.608 53.050 -0.134 0.000 0.861 407 N CB 0.567 39.013 38.487 -0.068 0.000 1.005 407 N HN 0.839 nan 8.380 nan 0.000 0.507 408 S N -1.904 113.352 115.700 -0.740 0.000 2.636 408 S HA 0.226 4.693 4.470 -0.006 0.000 0.266 408 S C 0.528 174.807 174.600 -0.534 0.000 1.147 408 S CA -0.723 56.912 58.200 -0.942 0.000 0.815 408 S CB 0.044 63.000 63.200 -0.406 0.000 1.119 408 S HN -0.128 nan 8.310 nan 0.000 0.470 409 I N 1.581 121.989 120.570 -0.270 0.000 2.335 409 I HA -0.063 4.104 4.170 -0.006 0.000 0.251 409 I C 2.130 178.229 176.117 -0.030 0.000 1.129 409 I CA 1.471 62.774 61.300 0.005 0.000 1.402 409 I CB -0.392 37.642 38.000 0.058 0.000 1.069 409 I HN 0.610 nan 8.210 nan 0.000 0.424 410 V N 0.623 120.486 119.914 -0.085 0.000 2.332 410 V HA -0.307 3.809 4.120 -0.006 0.000 0.248 410 V C 2.154 178.198 176.094 -0.083 0.000 1.055 410 V CA 2.203 64.455 62.300 -0.080 0.000 1.038 410 V CB -0.856 30.911 31.823 -0.093 0.000 0.651 410 V HN 0.408 nan 8.190 nan 0.000 0.450 411 D N -0.634 119.718 120.400 -0.079 0.000 2.117 411 D HA -0.129 4.507 4.640 -0.006 0.000 0.198 411 D C 2.201 178.546 176.300 0.075 0.000 0.982 411 D CA 1.580 55.559 54.000 -0.034 0.000 0.828 411 D CB -0.456 40.358 40.800 0.023 0.000 0.967 411 D HN 0.454 nan 8.370 nan 0.000 0.464 412 C N 0.751 120.120 119.300 0.114 0.000 2.398 412 C HA -0.115 4.342 4.460 -0.006 0.000 0.276 412 C C 2.861 177.891 174.990 0.066 0.000 1.222 412 C CA 0.217 59.332 59.018 0.163 0.000 1.746 412 C CB -1.024 26.823 27.740 0.178 0.000 2.039 412 C HN 0.339 nan 8.230 nan 0.000 0.470 413 I N 0.710 121.282 120.570 0.004 0.000 2.394 413 I HA -0.154 4.012 4.170 -0.006 0.000 0.251 413 I C 2.480 178.527 176.117 -0.117 0.000 1.136 413 I CA 1.182 62.455 61.300 -0.046 0.000 1.425 413 I CB -0.399 37.577 38.000 -0.042 0.000 1.079 413 I HN 0.277 nan 8.210 nan 0.000 0.425 414 S N -0.024 115.575 115.700 -0.169 0.000 2.368 414 S HA -0.199 4.267 4.470 -0.006 0.000 0.225 414 S C 1.608 175.970 174.600 -0.397 0.000 1.030 414 S CA 1.463 59.482 58.200 -0.301 0.000 0.999 414 S CB -0.359 62.597 63.200 -0.406 0.000 0.844 414 S HN 0.471 nan 8.310 nan 0.000 0.459 415 W N 1.719 122.838 121.300 -0.303 0.000 2.388 415 W HA 0.085 4.744 4.660 -0.003 0.000 0.294 415 W C 1.941 177.877 176.519 -0.973 0.000 1.212 415 W CA 0.174 57.181 57.345 -0.563 0.000 1.271 415 W CB -0.473 28.677 29.460 -0.516 0.000 1.126 415 W HN 0.212 nan 8.180 nan 0.000 0.535 416 L N 0.197 121.156 121.223 -0.440 0.000 2.079 416 L HA -0.228 4.109 4.340 -0.006 0.000 0.210 416 L C 2.179 178.933 176.870 -0.192 0.000 1.081 416 L CA 1.400 56.041 54.840 -0.332 0.000 0.752 416 L CB -0.832 41.181 42.059 -0.077 0.000 0.896 416 L HN 0.091 nan 8.230 nan 0.000 0.433 417 E N -0.294 119.801 120.200 -0.175 0.000 2.110 417 E HA -0.187 4.159 4.350 -0.006 0.000 0.193 417 E C 2.261 178.809 176.600 -0.086 0.000 0.988 417 E CA 1.333 57.670 56.400 -0.105 0.000 0.804 417 E CB -0.051 29.585 29.700 -0.107 0.000 0.745 417 E HN 0.306 nan 8.360 nan 0.000 0.458 418 V N 1.023 120.846 119.914 -0.150 0.000 2.295 418 V HA -0.248 3.868 4.120 -0.006 0.000 0.246 418 V C 2.035 178.112 176.094 -0.028 0.000 1.049 418 V CA 1.571 63.804 62.300 -0.112 0.000 1.024 418 V CB -0.596 31.190 31.823 -0.062 0.000 0.648 418 V HN 0.181 nan 8.190 nan 0.000 0.447 419 F N 0.035 119.951 119.950 -0.056 0.000 2.126 419 F HA -0.180 4.344 4.527 -0.006 0.000 0.299 419 F C 2.620 178.403 175.800 -0.028 0.000 1.096 419 F CA 0.932 58.902 58.000 -0.050 0.000 1.255 419 F CB -1.848 37.167 39.000 0.026 0.000 0.997 419 F HN 0.192 nan 8.300 nan 0.000 0.479 420 C N -0.050 119.356 119.300 0.177 0.000 2.440 420 C HA 0.013 4.470 4.460 -0.006 0.000 0.278 420 C C 3.126 178.186 174.990 0.115 0.000 1.295 420 C CA 0.743 59.837 59.018 0.127 0.000 1.738 420 C CB -1.509 26.280 27.740 0.082 0.000 1.987 420 C HN 0.499 nan 8.230 nan 0.000 0.492 421 A N 0.560 123.434 122.820 0.091 0.000 1.877 421 A HA -0.251 4.065 4.320 -0.006 0.000 0.216 421 A C 2.115 179.808 177.584 0.181 0.000 1.186 421 A CA 2.052 54.167 52.037 0.130 0.000 0.620 421 A CB -0.690 18.392 19.000 0.137 0.000 0.822 421 A HN 0.718 nan 8.150 nan 0.000 0.443 422 E N -0.108 120.138 120.200 0.077 0.000 2.031 422 E HA -0.166 4.180 4.350 -0.006 0.000 0.193 422 E C 1.970 178.700 176.600 0.218 0.000 0.994 422 E CA 1.231 57.726 56.400 0.159 0.000 0.800 422 E CB -0.264 29.337 29.700 -0.165 0.000 0.752 422 E HN 0.596 nan 8.360 nan 0.000 0.447 423 L N 0.504 121.825 121.223 0.163 0.000 2.042 423 L HA -0.180 4.156 4.340 -0.006 0.000 0.210 423 L C 2.711 179.705 176.870 0.207 0.000 1.076 423 L CA 1.682 56.633 54.840 0.185 0.000 0.749 423 L CB -0.633 41.527 42.059 0.168 0.000 0.893 423 L HN 0.228 nan 8.230 nan 0.000 0.432 424 T N -1.171 113.497 114.554 0.190 0.000 2.788 424 T HA -0.154 4.193 4.350 -0.006 0.000 0.268 424 T C 2.158 176.971 174.700 0.188 0.000 1.044 424 T CA 1.592 63.803 62.100 0.185 0.000 1.139 424 T CB -0.102 68.860 68.868 0.157 0.000 0.867 424 T HN 0.252 nan 8.240 nan 0.000 0.454 425 S N 0.861 116.688 115.700 0.213 0.000 2.383 425 S HA -0.018 4.449 4.470 -0.006 0.000 0.227 425 S C 2.180 176.910 174.600 0.217 0.000 1.026 425 S CA 0.793 59.125 58.200 0.220 0.000 0.981 425 S CB -0.128 63.247 63.200 0.292 0.000 0.818 425 S HN 0.446 nan 8.310 nan 0.000 0.472 426 R N 0.558 121.196 120.500 0.230 0.000 2.075 426 R HA 0.069 4.405 4.340 -0.006 0.000 0.232 426 R C 2.154 178.554 176.300 0.166 0.000 1.126 426 R CA 1.188 57.406 56.100 0.197 0.000 0.963 426 R CB -0.436 29.976 30.300 0.187 0.000 0.858 426 R HN 0.384 nan 8.270 nan 0.000 0.435 427 I N 0.718 121.399 120.570 0.185 0.000 2.226 427 I HA -0.315 3.851 4.170 -0.006 0.000 0.245 427 I C 2.817 179.025 176.117 0.153 0.000 1.100 427 I CA 1.340 62.748 61.300 0.179 0.000 1.374 427 I CB -0.303 37.847 38.000 0.250 0.000 1.057 427 I HN 0.264 nan 8.210 nan 0.000 0.413 428 Q N 0.866 120.756 119.800 0.150 0.000 2.084 428 Q HA -0.254 4.083 4.340 -0.006 0.000 0.202 428 Q C 1.664 177.724 176.000 0.101 0.000 0.978 428 Q CA 1.922 57.798 55.803 0.122 0.000 0.844 428 Q CB 0.050 28.854 28.738 0.109 0.000 0.898 428 Q HN 0.443 nan 8.270 nan 0.000 0.426 429 D N 0.468 120.932 120.400 0.107 0.000 2.117 429 D HA -0.154 4.482 4.640 -0.006 0.000 0.197 429 D C 1.975 178.315 176.300 0.067 0.000 0.987 429 D CA 0.995 55.045 54.000 0.083 0.000 0.829 429 D CB -0.174 40.689 40.800 0.105 0.000 0.961 429 D HN 0.326 nan 8.370 nan 0.000 0.460 430 L N 0.752 122.041 121.223 0.110 0.000 2.056 430 L HA -0.117 4.220 4.340 -0.006 0.000 0.207 430 L C 2.371 179.345 176.870 0.174 0.000 1.078 430 L CA 1.010 55.955 54.840 0.176 0.000 0.749 430 L CB -0.382 41.779 42.059 0.169 0.000 0.901 430 L HN 0.005 nan 8.230 nan 0.000 0.433 431 E N -0.172 120.103 120.200 0.126 0.000 2.070 431 E HA -0.287 4.060 4.350 -0.006 0.000 0.197 431 E C 2.273 178.922 176.600 0.081 0.000 1.004 431 E CA 1.363 57.831 56.400 0.113 0.000 0.805 431 E CB -0.049 29.718 29.700 0.110 0.000 0.744 431 E HN 0.392 nan 8.360 nan 0.000 0.451 432 Q N 0.454 120.283 119.800 0.049 0.000 2.079 432 Q HA -0.139 4.198 4.340 -0.006 0.000 0.200 432 Q C 1.830 177.807 176.000 -0.038 0.000 0.974 432 Q CA 1.293 57.104 55.803 0.013 0.000 0.840 432 Q CB -0.119 28.622 28.738 0.006 0.000 0.898 432 Q HN 0.303 nan 8.270 nan 0.000 0.430 433 E N -1.284 118.852 120.200 -0.107 0.000 2.107 433 E HA -0.125 4.222 4.350 -0.006 0.000 0.191 433 E C 0.628 176.999 176.600 -0.382 0.000 0.982 433 E CA 0.732 56.947 56.400 -0.308 0.000 0.809 433 E CB 0.120 29.523 29.700 -0.494 0.000 0.756 433 E HN 0.465 nan 8.360 nan 0.000 0.459 434 Y N -0.488 119.828 120.300 0.026 0.000 2.467 434 Y HA 0.212 4.759 4.550 -0.006 0.000 0.250 434 Y C 0.239 176.153 175.900 0.024 0.000 1.155 434 Y CA -0.171 57.943 58.100 0.023 0.000 1.249 434 Y CB 0.601 39.071 38.460 0.016 0.000 1.146 434 Y HN -0.017 nan 8.280 nan 0.000 0.524 435 N N 1.608 120.386 118.700 0.130 0.000 2.708 435 N HA -0.188 4.548 4.740 -0.006 0.000 0.255 435 N C -1.401 174.170 175.510 0.101 0.000 1.046 435 N CA 0.487 53.594 53.050 0.095 0.000 0.715 435 N CB -0.604 37.928 38.487 0.075 0.000 0.895 435 N HN 0.126 nan 8.380 nan 0.000 0.545 436 K N 0.455 120.920 120.400 0.109 0.000 2.433 436 K HA 0.548 4.864 4.320 -0.006 0.000 0.252 436 K C 0.145 176.796 176.600 0.085 0.000 1.015 436 K CA -0.714 55.626 56.287 0.088 0.000 0.860 436 K CB 1.316 33.865 32.500 0.082 0.000 1.359 436 K HN 0.194 nan 8.250 nan 0.000 0.452 437 I N 1.428 122.039 120.570 0.069 0.000 2.321 437 I HA 0.265 4.432 4.170 -0.006 0.000 0.291 437 I C -0.375 175.769 176.117 0.045 0.000 0.998 437 I CA -1.148 60.196 61.300 0.074 0.000 1.227 437 I CB 1.543 39.583 38.000 0.066 0.000 1.368 437 I HN -0.027 nan 8.210 nan 0.000 0.466 438 V N 7.932 127.891 119.914 0.075 0.000 2.350 438 V HA 0.426 4.543 4.120 -0.006 0.000 0.285 438 V C -0.038 176.146 176.094 0.149 0.000 1.014 438 V CA -0.317 62.043 62.300 0.101 0.000 0.831 438 V CB 1.527 33.398 31.823 0.079 0.000 1.000 438 V HN 0.505 nan 8.190 nan 0.000 0.433 439 I N 7.519 128.141 120.570 0.088 0.000 2.382 439 I HA 0.380 4.546 4.170 -0.006 0.000 0.285 439 I C -2.497 173.618 176.117 -0.004 0.000 1.007 439 I CA -2.104 59.103 61.300 -0.155 0.000 1.142 439 I CB 2.348 40.026 38.000 -0.537 0.000 1.289 439 I HN 0.390 nan 8.210 nan 0.000 0.453 440 P HA 0.194 nan 4.420 nan 0.000 0.271 440 P C -0.081 177.113 177.300 -0.176 0.000 1.216 440 P CA -0.223 62.665 63.100 -0.353 0.000 0.771 440 P CB 1.026 32.578 31.700 -0.247 0.000 0.864 441 R N 0.413 120.793 120.500 -0.200 0.000 2.310 441 R HA 0.285 4.621 4.340 -0.006 0.000 0.199 441 R C 0.110 176.378 176.300 -0.053 0.000 0.891 441 R CA 0.954 57.006 56.100 -0.080 0.000 1.060 441 R CB -0.046 30.224 30.300 -0.051 0.000 1.188 441 R HN 0.403 nan 8.270 nan 0.000 0.607 442 T N -0.131 114.370 114.554 -0.089 0.000 2.916 442 T HA 0.619 4.965 4.350 -0.006 0.000 0.298 442 T C -1.217 173.466 174.700 -0.028 0.000 1.031 442 T CA -0.546 61.542 62.100 -0.020 0.000 0.993 442 T CB 2.679 71.550 68.868 0.006 0.000 1.045 442 T HN -0.270 nan 8.240 nan 0.000 0.454 443 V N 1.889 121.839 119.914 0.059 0.000 2.823 443 V HA 0.816 4.932 4.120 -0.006 0.000 0.312 443 V C -0.366 175.865 176.094 0.228 0.000 1.072 443 V CA -0.716 61.638 62.300 0.090 0.000 0.937 443 V CB 2.214 34.062 31.823 0.042 0.000 1.013 443 V HN 0.894 nan 8.190 nan 0.000 0.430 444 S N 4.451 120.263 115.700 0.186 0.000 2.561 444 S HA 0.675 5.142 4.470 -0.006 0.000 0.303 444 S C -1.036 173.691 174.600 0.212 0.000 1.110 444 S CA -0.602 57.717 58.200 0.198 0.000 1.034 444 S CB 0.766 64.028 63.200 0.103 0.000 1.010 444 S HN 0.476 nan 8.310 nan 0.000 0.482 445 I N 3.719 124.457 120.570 0.280 0.000 2.353 445 I HA 0.433 4.600 4.170 -0.006 0.000 0.293 445 I C 0.360 176.570 176.117 0.154 0.000 0.992 445 I CA -0.266 61.179 61.300 0.241 0.000 1.268 445 I CB 1.365 39.563 38.000 0.330 0.000 1.387 445 I HN 0.616 nan 8.210 nan 0.000 0.478 446 S N 7.153 122.929 115.700 0.127 0.000 2.521 446 S HA 0.863 5.329 4.470 -0.006 0.000 0.295 446 S C -0.846 173.811 174.600 0.095 0.000 1.098 446 S CA -0.514 57.744 58.200 0.096 0.000 0.999 446 S CB 1.221 64.460 63.200 0.064 0.000 1.034 446 S HN 0.444 nan 8.310 nan 0.000 0.483 447 L N 1.636 122.915 121.223 0.093 0.000 2.409 447 L HA 0.846 5.182 4.340 -0.006 0.000 0.255 447 L C -1.253 175.637 176.870 0.034 0.000 1.027 447 L CA -0.849 54.019 54.840 0.046 0.000 0.834 447 L CB 1.577 43.644 42.059 0.013 0.000 1.426 447 L HN 0.468 nan 8.230 nan 0.000 0.411 448 K N 0.166 120.543 120.400 -0.038 0.000 2.378 448 K HA 0.685 5.002 4.320 -0.006 0.000 0.252 448 K C -0.378 176.093 176.600 -0.214 0.000 0.931 448 K CA -0.350 55.904 56.287 -0.055 0.000 0.794 448 K CB 2.070 34.570 32.500 0.000 0.000 1.181 448 K HN 0.969 nan 8.250 nan 0.000 0.425 449 T N -1.222 113.191 114.554 -0.235 0.000 2.732 449 T HA 0.071 4.417 4.350 -0.006 0.000 0.287 449 T C 1.245 175.722 174.700 -0.372 0.000 0.993 449 T CA -0.323 61.549 62.100 -0.380 0.000 0.966 449 T CB 0.662 69.378 68.868 -0.253 0.000 1.047 449 T HN 0.720 nan 8.240 nan 0.000 0.527 450 K N 0.052 120.262 120.400 -0.317 0.000 2.211 450 K HA -0.114 4.202 4.320 -0.006 0.000 0.204 450 K C 1.757 178.148 176.600 -0.349 0.000 1.047 450 K CA 1.718 57.816 56.287 -0.314 0.000 0.935 450 K CB -0.438 31.971 32.500 -0.151 0.000 0.728 450 K HN 0.591 nan 8.250 nan 0.000 0.452 451 S N -0.865 114.717 115.700 -0.198 0.000 2.597 451 S HA 0.073 4.539 4.470 -0.006 0.000 0.224 451 S C -0.249 174.400 174.600 0.082 0.000 0.955 451 S CA -0.536 57.646 58.200 -0.031 0.000 0.933 451 S CB -0.725 62.494 63.200 0.033 0.000 0.788 451 S HN 0.465 nan 8.310 nan 0.000 0.488 452 Y N 0.043 120.337 120.300 -0.010 0.000 4.604 452 Y HA -0.241 4.305 4.550 -0.006 0.000 0.230 452 Y C 0.467 176.367 175.900 -0.000 0.000 1.066 452 Y CA 0.753 58.846 58.100 -0.010 0.000 1.990 452 Y CB -2.267 36.187 38.460 -0.011 0.000 1.619 452 Y HN 0.579 nan 8.280 nan 0.000 0.649 453 E N 0.991 121.247 120.200 0.093 0.000 2.344 453 E HA 0.374 4.721 4.350 -0.006 0.000 0.270 453 E C -0.264 176.384 176.600 0.079 0.000 1.021 453 E CA -0.272 56.170 56.400 0.070 0.000 0.887 453 E CB 0.710 30.465 29.700 0.091 0.000 0.997 453 E HN 0.113 nan 8.360 nan 0.000 0.429 454 V N 5.582 125.497 119.914 0.002 0.000 2.498 454 V HA 0.126 4.242 4.120 -0.006 0.000 0.279 454 V C -0.729 175.322 176.094 -0.071 0.000 1.048 454 V CA -0.057 62.254 62.300 0.018 0.000 0.967 454 V CB 0.262 32.083 31.823 -0.003 0.000 0.988 454 V HN 0.561 nan 8.190 nan 0.000 0.473 455 Y N 4.714 125.012 120.300 -0.004 0.000 2.376 455 Y HA 0.744 5.290 4.550 -0.006 0.000 0.340 455 Y C 0.371 176.277 175.900 0.011 0.000 0.965 455 Y CA -0.881 57.229 58.100 0.017 0.000 1.078 455 Y CB 1.861 40.359 38.460 0.064 0.000 1.193 455 Y HN 0.674 nan 8.280 nan 0.000 0.452 456 R N 1.206 121.772 120.500 0.110 0.000 2.740 456 R HA 0.899 5.235 4.340 -0.006 0.000 0.273 456 R C -1.875 174.410 176.300 -0.025 0.000 0.998 456 R CA -1.399 54.733 56.100 0.053 0.000 0.900 456 R CB 2.500 32.813 30.300 0.022 0.000 1.223 456 R HN 0.479 nan 8.270 nan 0.000 0.466 457 K N 0.871 121.211 120.400 -0.100 0.000 2.543 457 K HA 0.389 4.705 4.320 -0.006 0.000 0.255 457 K C -1.723 174.634 176.600 -0.405 0.000 0.934 457 K CA -0.370 55.704 56.287 -0.355 0.000 0.810 457 K CB 2.265 34.404 32.500 -0.602 0.000 1.315 457 K HN 0.890 nan 8.250 nan 0.000 0.433 458 S N 1.284 116.768 115.700 -0.360 0.000 2.599 458 S HA 0.994 5.460 4.470 -0.006 0.000 0.287 458 S C -0.258 174.338 174.600 -0.008 0.000 1.105 458 S CA -0.338 57.821 58.200 -0.067 0.000 0.899 458 S CB 1.949 65.172 63.200 0.037 0.000 1.100 458 S HN 0.988 nan 8.310 nan 0.000 0.482 459 G N 0.101 109.106 108.800 0.342 0.000 2.342 459 G HA2 0.607 4.564 3.960 -0.006 0.000 0.297 459 G HA3 0.607 4.564 3.960 -0.006 0.000 0.297 459 G C -3.647 171.400 174.900 0.245 0.000 1.313 459 G CA -0.892 44.397 45.100 0.315 0.000 0.830 459 G HN 0.644 nan 8.290 nan 0.000 0.506 460 P HA 0.421 nan 4.420 nan 0.000 0.271 460 P C -0.397 176.929 177.300 0.044 0.000 1.218 460 P CA -0.326 62.824 63.100 0.082 0.000 0.780 460 P CB 1.676 33.416 31.700 0.067 0.000 0.901 461 V N 1.795 121.719 119.914 0.016 0.000 2.513 461 V HA 0.691 4.807 4.120 -0.006 0.000 0.299 461 V C -0.162 175.959 176.094 0.045 0.000 1.035 461 V CA -0.919 61.382 62.300 0.001 0.000 0.889 461 V CB 1.321 33.134 31.823 -0.017 0.000 0.988 461 V HN 0.762 nan 8.190 nan 0.000 0.440 462 A N 5.527 128.379 122.820 0.054 0.000 2.332 462 A HA 0.590 4.906 4.320 -0.006 0.000 0.258 462 A C -1.075 176.607 177.584 0.163 0.000 1.087 462 A CA -0.135 51.954 52.037 0.087 0.000 0.802 462 A CB 0.349 19.380 19.000 0.051 0.000 1.042 462 A HN 1.185 nan 8.150 nan 0.000 0.489 463 Y N -0.173 120.144 120.300 0.028 0.000 2.350 463 Y HA 0.576 5.122 4.550 -0.006 0.000 0.338 463 Y C 0.093 176.017 175.900 0.040 0.000 0.961 463 Y CA -0.760 57.369 58.100 0.047 0.000 1.100 463 Y CB 1.963 40.453 38.460 0.051 0.000 1.179 463 Y HN 0.617 nan 8.280 nan 0.000 0.454 464 K N 3.671 123.719 120.400 -0.587 0.000 2.619 464 K HA 0.496 4.812 4.320 -0.006 0.000 0.201 464 K C -0.377 175.929 176.600 -0.490 0.000 1.090 464 K CA 0.398 56.393 56.287 -0.487 0.000 1.063 464 K CB 0.901 33.206 32.500 -0.324 0.000 0.810 464 K HN 0.985 nan 8.250 nan 0.000 0.506 465 G N 0.643 108.791 108.800 -1.086 0.000 2.662 465 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.686 465 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.686 465 G C 0.265 175.146 174.900 -0.032 0.000 1.271 465 G CA -0.456 44.407 45.100 -0.395 0.000 0.816 465 G HN 0.066 nan 8.290 nan 0.000 0.608 466 I N 0.684 121.327 120.570 0.121 0.000 2.361 466 I HA -0.082 4.084 4.170 -0.006 0.000 0.251 466 I C 2.173 178.314 176.117 0.040 0.000 1.133 466 I CA 2.027 63.410 61.300 0.138 0.000 1.413 466 I CB -0.214 37.870 38.000 0.140 0.000 1.073 466 I HN 0.532 nan 8.210 nan 0.000 0.424 467 N N -0.278 118.391 118.700 -0.053 0.000 2.512 467 N HA -0.075 4.661 4.740 -0.006 0.000 0.183 467 N C 0.834 175.993 175.510 -0.585 0.000 1.073 467 N CA 1.001 53.862 53.050 -0.316 0.000 0.911 467 N CB -0.134 38.080 38.487 -0.454 0.000 0.964 467 N HN 0.393 nan 8.380 nan 0.000 0.447 468 F N -0.607 119.325 119.950 -0.030 0.000 2.729 468 F HA 0.256 4.781 4.527 -0.004 0.000 0.315 468 F C 1.976 177.800 175.800 0.041 0.000 1.102 468 F CA -0.446 57.537 58.000 -0.028 0.000 1.204 468 F CB 0.312 39.255 39.000 -0.094 0.000 1.052 468 F HN -0.169 nan 8.300 nan 0.000 0.551 469 Q N 0.493 120.396 119.800 0.171 0.000 2.079 469 Q HA -0.139 4.198 4.340 -0.006 0.000 0.200 469 Q C 2.428 178.530 176.000 0.170 0.000 0.974 469 Q CA 2.159 58.073 55.803 0.186 0.000 0.840 469 Q CB -0.364 28.495 28.738 0.202 0.000 0.898 469 Q HN 0.200 nan 8.270 nan 0.000 0.430 470 S N -0.853 114.937 115.700 0.150 0.000 2.356 470 S HA -0.216 4.251 4.470 -0.006 0.000 0.223 470 S C 1.910 176.594 174.600 0.140 0.000 1.032 470 S CA 1.271 59.550 58.200 0.132 0.000 1.005 470 S CB -0.561 62.706 63.200 0.113 0.000 0.867 470 S HN 0.665 nan 8.310 nan 0.000 0.449 471 H N 0.859 119.971 119.070 0.071 0.000 2.319 471 H HA -0.063 4.489 4.556 -0.007 0.000 0.299 471 H C 2.048 177.410 175.328 0.056 0.000 1.092 471 H CA 1.908 57.998 56.048 0.070 0.000 1.302 471 H CB -0.136 29.694 29.762 0.113 0.000 1.373 471 H HN 0.399 nan 8.280 nan 0.000 0.497 472 E N 0.735 121.068 120.200 0.221 0.000 2.110 472 E HA -0.128 4.218 4.350 -0.006 0.000 0.193 472 E C 2.741 179.358 176.600 0.028 0.000 0.988 472 E CA 0.468 56.940 56.400 0.120 0.000 0.804 472 E CB -0.316 29.466 29.700 0.137 0.000 0.745 472 E HN 0.515 nan 8.360 nan 0.000 0.458 473 L N 0.363 121.611 121.223 0.042 0.000 2.056 473 L HA -0.109 4.227 4.340 -0.006 0.000 0.207 473 L C 2.631 179.476 176.870 -0.042 0.000 1.078 473 L CA 0.651 55.494 54.840 0.006 0.000 0.749 473 L CB -0.317 41.774 42.059 0.054 0.000 0.901 473 L HN 0.127 nan 8.230 nan 0.000 0.433 474 L N -0.182 121.012 121.223 -0.048 0.000 2.093 474 L HA -0.219 4.118 4.340 -0.006 0.000 0.208 474 L C 2.679 179.464 176.870 -0.142 0.000 1.085 474 L CA 1.410 56.198 54.840 -0.088 0.000 0.755 474 L CB -0.217 41.777 42.059 -0.107 0.000 0.904 474 L HN 0.285 nan 8.230 nan 0.000 0.435 475 K N -0.714 119.575 120.400 -0.185 0.000 2.020 475 K HA -0.215 4.102 4.320 -0.006 0.000 0.212 475 K C 1.882 178.370 176.600 -0.186 0.000 1.050 475 K CA 1.813 57.994 56.287 -0.176 0.000 0.929 475 K CB -0.302 32.116 32.500 -0.138 0.000 0.714 475 K HN 0.222 nan 8.250 nan 0.000 0.443 476 V N 0.554 120.321 119.914 -0.244 0.000 2.358 476 V HA -0.156 3.960 4.120 -0.006 0.000 0.246 476 V C 2.420 178.177 176.094 -0.561 0.000 1.047 476 V CA 2.094 64.098 62.300 -0.492 0.000 1.035 476 V CB -0.984 30.515 31.823 -0.540 0.000 0.658 476 V HN 0.507 nan 8.190 nan 0.000 0.452 477 G N 0.199 108.833 108.800 -0.277 0.000 2.476 477 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.218 477 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.218 477 G C 1.589 176.474 174.900 -0.024 0.000 1.164 477 G CA 1.293 46.337 45.100 -0.094 0.000 0.768 477 G HN 0.487 nan 8.290 nan 0.000 0.560 478 I N 0.398 120.935 120.570 -0.054 0.000 2.252 478 I HA -0.126 4.040 4.170 -0.006 0.000 0.245 478 I C 2.688 178.821 176.117 0.027 0.000 1.102 478 I CA 1.471 62.766 61.300 -0.009 0.000 1.385 478 I CB -0.193 37.784 38.000 -0.039 0.000 1.064 478 I HN 0.176 nan 8.210 nan 0.000 0.414 479 K N 0.912 121.302 120.400 -0.016 0.000 2.009 479 K HA -0.210 4.107 4.320 -0.006 0.000 0.210 479 K C 2.169 178.923 176.600 0.255 0.000 1.049 479 K CA 1.829 58.156 56.287 0.066 0.000 0.929 479 K CB -0.124 32.373 32.500 -0.005 0.000 0.714 479 K HN 0.048 nan 8.250 nan 0.000 0.440 480 F N 0.761 120.738 119.950 0.044 0.000 2.146 480 F HA -0.127 4.397 4.527 -0.006 0.000 0.298 480 F C 2.352 178.193 175.800 0.069 0.000 1.096 480 F CA 1.079 59.114 58.000 0.058 0.000 1.275 480 F CB -1.171 37.868 39.000 0.065 0.000 1.008 480 F HN -0.001 nan 8.300 nan 0.000 0.480 481 V N -1.570 118.502 119.914 0.264 0.000 2.515 481 V HA -0.190 3.927 4.120 -0.006 0.000 0.250 481 V C 2.160 178.347 176.094 0.155 0.000 1.058 481 V CA 2.082 64.502 62.300 0.199 0.000 1.064 481 V CB -1.858 30.073 31.823 0.180 0.000 0.675 481 V HN 0.414 nan 8.190 nan 0.000 0.461 482 T N -2.193 112.438 114.554 0.127 0.000 2.857 482 T HA -0.210 4.137 4.350 -0.006 0.000 0.266 482 T C 1.858 176.592 174.700 0.057 0.000 1.048 482 T CA 1.312 63.461 62.100 0.082 0.000 1.139 482 T CB -0.629 68.277 68.868 0.063 0.000 0.874 482 T HN 0.584 nan 8.240 nan 0.000 0.455 483 D N 1.775 122.230 120.400 0.092 0.000 2.116 483 D HA -0.119 4.517 4.640 -0.006 0.000 0.193 483 D C 2.046 178.363 176.300 0.029 0.000 0.998 483 D CA 1.158 55.198 54.000 0.067 0.000 0.836 483 D CB -0.284 40.577 40.800 0.103 0.000 0.951 483 D HN 0.438 nan 8.370 nan 0.000 0.449 484 L N 0.294 121.548 121.223 0.051 0.000 2.109 484 L HA -0.107 4.229 4.340 -0.006 0.000 0.207 484 L C 2.464 179.213 176.870 -0.201 0.000 1.086 484 L CA 0.873 55.729 54.840 0.027 0.000 0.760 484 L CB -0.501 41.633 42.059 0.126 0.000 0.910 484 L HN 0.028 nan 8.230 nan 0.000 0.437 485 D N 0.981 121.265 120.400 -0.194 0.000 2.123 485 D HA -0.199 4.437 4.640 -0.006 0.000 0.196 485 D C 2.189 178.231 176.300 -0.430 0.000 0.992 485 D CA 1.445 55.163 54.000 -0.470 0.000 0.833 485 D CB 0.048 40.781 40.800 -0.113 0.000 0.954 485 D HN 0.283 nan 8.370 nan 0.000 0.455 486 I N 0.355 120.805 120.570 -0.200 0.000 2.179 486 I HA -0.246 3.920 4.170 -0.006 0.000 0.242 486 I C 2.476 178.508 176.117 -0.142 0.000 1.088 486 I CA 1.058 62.274 61.300 -0.139 0.000 1.357 486 I CB -0.138 37.827 38.000 -0.058 0.000 1.051 486 I HN -0.065 nan 8.210 nan 0.000 0.409 487 K N 0.560 120.899 120.400 -0.102 0.000 2.209 487 K HA -0.110 4.206 4.320 -0.006 0.000 0.204 487 K C 1.883 178.479 176.600 -0.007 0.000 1.048 487 K CA 1.280 57.572 56.287 0.010 0.000 0.940 487 K CB -0.334 32.259 32.500 0.154 0.000 0.729 487 K HN 0.448 nan 8.250 nan 0.000 0.451 488 G N 1.082 109.669 108.800 -0.355 0.000 2.985 488 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.209 488 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.209 488 G C 0.268 174.969 174.900 -0.333 0.000 1.165 488 G CA -0.298 44.514 45.100 -0.480 0.000 0.776 488 G HN -0.001 nan 8.290 nan 0.000 0.541 489 K N 1.441 121.692 120.400 -0.249 0.000 2.511 489 K HA -0.039 4.277 4.320 -0.006 0.000 0.280 489 K C 0.801 177.360 176.600 -0.068 0.000 1.008 489 K CA -0.092 56.107 56.287 -0.147 0.000 1.050 489 K CB -0.062 32.379 32.500 -0.098 0.000 0.889 489 K HN 0.109 nan 8.250 nan 0.000 0.484 490 N N 1.393 120.067 118.700 -0.044 0.000 2.753 490 N HA -0.220 4.517 4.740 -0.006 0.000 0.251 490 N C -1.172 174.344 175.510 0.011 0.000 1.097 490 N CA 1.239 54.284 53.050 -0.009 0.000 0.786 490 N CB -0.899 37.585 38.487 -0.004 0.000 1.137 490 N HN 0.655 nan 8.380 nan 0.000 0.566 491 K N -0.617 119.793 120.400 0.016 0.000 2.400 491 K HA 0.463 4.779 4.320 -0.006 0.000 0.246 491 K C -0.112 176.536 176.600 0.080 0.000 0.995 491 K CA -0.672 55.652 56.287 0.063 0.000 0.840 491 K CB 1.858 34.428 32.500 0.116 0.000 1.293 491 K HN 0.007 nan 8.250 nan 0.000 0.445 492 S N 1.120 116.874 115.700 0.089 0.000 2.509 492 S HA 0.005 4.472 4.470 -0.006 0.000 0.287 492 S C -0.546 174.112 174.600 0.098 0.000 1.248 492 S CA 0.392 58.637 58.200 0.074 0.000 1.089 492 S CB -0.104 63.127 63.200 0.051 0.000 0.900 492 S HN 0.630 nan 8.310 nan 0.000 0.496 493 Y N 4.621 124.844 120.300 -0.129 0.000 3.062 493 Y HA 0.377 4.923 4.550 -0.006 0.000 0.137 493 Y C -0.602 175.114 175.900 -0.306 0.000 0.889 493 Y CA -0.453 57.467 58.100 -0.300 0.000 1.890 493 Y CB -0.030 38.158 38.460 -0.454 0.000 1.291 493 Y HN 0.661 nan 8.280 nan 0.000 0.281 494 Y N 3.782 124.151 120.300 0.115 0.000 2.379 494 Y HA 0.270 4.816 4.550 -0.006 0.000 0.337 494 Y C -1.976 173.907 175.900 -0.029 0.000 1.238 494 Y CA -2.031 56.070 58.100 0.002 0.000 1.405 494 Y CB -0.182 38.322 38.460 0.073 0.000 1.310 494 Y HN 0.096 nan 8.280 nan 0.000 0.569 495 P HA 0.143 nan 4.420 nan 0.000 0.278 495 P C -0.761 176.532 177.300 -0.012 0.000 1.238 495 P CA -0.276 62.906 63.100 0.137 0.000 0.794 495 P CB 0.886 32.619 31.700 0.055 0.000 0.955 496 L N 1.779 123.003 121.223 0.002 0.000 2.452 496 L HA 0.149 4.485 4.340 -0.006 0.000 0.267 496 L C 1.797 178.568 176.870 -0.165 0.000 1.188 496 L CA 0.142 54.883 54.840 -0.164 0.000 0.821 496 L CB 0.065 42.046 42.059 -0.129 0.000 1.102 496 L HN 0.500 nan 8.230 nan 0.000 0.470 497 T N -2.237 112.180 114.554 -0.227 0.000 3.040 497 T HA 0.152 4.499 4.350 -0.006 0.000 0.250 497 T C 0.234 174.869 174.700 -0.108 0.000 1.058 497 T CA -0.181 61.802 62.100 -0.195 0.000 0.988 497 T CB 0.249 68.905 68.868 -0.353 0.000 0.993 497 T HN 0.580 nan 8.240 nan 0.000 0.519 498 K N -0.055 120.283 120.400 -0.104 0.000 2.589 498 K HA 0.561 4.877 4.320 -0.006 0.000 0.265 498 K C -2.643 173.934 176.600 -0.038 0.000 0.935 498 K CA -0.946 55.304 56.287 -0.062 0.000 0.850 498 K CB 2.130 34.625 32.500 -0.009 0.000 1.372 498 K HN 0.093 nan 8.250 nan 0.000 0.420 499 L N 2.293 123.517 121.223 0.003 0.000 2.493 499 L HA 0.621 4.958 4.340 -0.006 0.000 0.265 499 L C -1.756 175.221 176.870 0.178 0.000 0.954 499 L CA 0.137 55.047 54.840 0.117 0.000 0.844 499 L CB 2.148 44.298 42.059 0.150 0.000 1.302 499 L HN 0.782 nan 8.230 nan 0.000 0.405 500 S N 4.450 120.237 115.700 0.145 0.000 2.541 500 S HA 0.779 5.245 4.470 -0.006 0.000 0.271 500 S C -0.961 173.664 174.600 0.043 0.000 1.133 500 S CA -0.797 57.365 58.200 -0.063 0.000 0.876 500 S CB 1.633 64.776 63.200 -0.094 0.000 1.105 500 S HN 0.858 nan 8.310 nan 0.000 0.470 501 M N 2.426 121.974 119.600 -0.087 0.000 2.321 501 M HA 0.586 5.062 4.480 -0.006 0.000 0.315 501 M C -1.656 174.643 176.300 -0.002 0.000 1.052 501 M CA -0.013 55.327 55.300 0.066 0.000 0.936 501 M CB 1.944 34.671 32.600 0.210 0.000 1.639 501 M HN 0.847 nan 8.290 nan 0.000 0.433 502 T N 5.805 120.387 114.554 0.047 0.000 2.879 502 T HA 0.509 4.856 4.350 -0.006 0.000 0.290 502 T C -0.401 174.325 174.700 0.043 0.000 0.993 502 T CA -0.473 61.654 62.100 0.045 0.000 0.975 502 T CB 1.127 70.024 68.868 0.048 0.000 0.981 502 T HN 0.610 nan 8.240 nan 0.000 0.439 503 I N 3.639 124.224 120.570 0.025 0.000 2.308 503 I HA 0.156 4.323 4.170 -0.006 0.000 0.293 503 I C 1.741 177.825 176.117 -0.056 0.000 1.078 503 I CA -0.223 61.012 61.300 -0.108 0.000 1.292 503 I CB 0.876 38.688 38.000 -0.314 0.000 1.423 503 I HN 0.815 nan 8.210 nan 0.000 0.493 504 T N 1.065 115.592 114.554 -0.045 0.000 3.037 504 T HA 0.086 4.433 4.350 -0.006 0.000 0.251 504 T C 0.667 175.392 174.700 0.041 0.000 1.079 504 T CA -0.066 62.054 62.100 0.035 0.000 1.067 504 T CB 0.061 68.954 68.868 0.042 0.000 0.948 504 T HN 0.563 nan 8.240 nan 0.000 0.496 505 N N -0.345 118.323 118.700 -0.054 0.000 2.260 505 N HA 0.468 5.205 4.740 -0.006 0.000 0.293 505 N C -2.076 173.352 175.510 -0.138 0.000 1.058 505 N CA -0.525 52.526 53.050 0.001 0.000 0.824 505 N CB 1.907 40.398 38.487 0.006 0.000 1.551 505 N HN 0.090 nan 8.380 nan 0.000 0.475 506 F N 0.586 120.545 119.950 0.015 0.000 2.563 506 F HA 0.363 4.886 4.527 -0.007 0.000 0.316 506 F C -0.049 175.739 175.800 -0.019 0.000 1.076 506 F CA -0.711 57.289 58.000 -0.001 0.000 0.921 506 F CB 1.696 40.698 39.000 0.004 0.000 1.209 506 F HN 0.249 nan 8.300 nan 0.000 0.462 507 D N 2.519 123.006 120.400 0.145 0.000 2.177 507 D HA 0.510 5.146 4.640 -0.006 0.000 0.247 507 D C -0.553 175.787 176.300 0.067 0.000 1.063 507 D CA 0.080 54.120 54.000 0.068 0.000 0.867 507 D CB 1.766 42.561 40.800 -0.009 0.000 1.168 507 D HN 0.261 nan 8.370 nan 0.000 0.445 508 I N 3.067 123.659 120.570 0.038 0.000 2.410 508 I HA 0.268 4.434 4.170 -0.006 0.000 0.286 508 I C -0.442 175.680 176.117 0.008 0.000 1.009 508 I CA -0.684 60.624 61.300 0.015 0.000 1.111 508 I CB 1.520 39.513 38.000 -0.011 0.000 1.262 508 I HN 0.057 nan 8.210 nan 0.000 0.443 509 I N 4.782 125.359 120.570 0.011 0.000 2.354 509 I HA 0.312 4.478 4.170 -0.006 0.000 0.292 509 I C -0.305 175.829 176.117 0.029 0.000 0.989 509 I CA -0.587 60.724 61.300 0.018 0.000 1.188 509 I CB 1.227 39.239 38.000 0.021 0.000 1.342 509 I HN 0.438 nan 8.210 nan 0.000 0.457 510 D N 6.753 127.170 120.400 0.027 0.000 2.345 510 D HA 0.485 5.122 4.640 -0.006 0.000 0.247 510 D C -0.037 176.287 176.300 0.040 0.000 1.108 510 D CA 0.005 54.026 54.000 0.034 0.000 0.894 510 D CB 1.851 42.667 40.800 0.028 0.000 1.203 510 D HN 0.299 nan 8.370 nan 0.000 0.430 511 L N 1.173 122.424 121.223 0.047 0.000 2.342 511 L HA 0.452 4.789 4.340 -0.006 0.000 0.271 511 L C 1.088 177.984 176.870 0.043 0.000 1.008 511 L CA -0.900 53.968 54.840 0.046 0.000 0.818 511 L CB 1.263 43.354 42.059 0.053 0.000 1.296 511 L HN 0.395 nan 8.230 nan 0.000 0.427 512 Q N 0.000 119.823 119.800 0.038 0.000 2.315 512 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 512 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 512 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 512 Q HN 0.000 nan 8.270 nan 0.000 0.481