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 3isi_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTSLEKAREL LREFPVVDGH NDLPWALREQ VRYDLDARDI AADQSAHLHT DATA SEQUENCE DLARLRSGGV GAQYWSVYVR SDLPGAVTAT LEQIDCVRRL IDRHPGELRA DATA SEQUENCE ALTAADMEAA RAEGRIASLM GAEGGHSIDN SLATLRALYA LGVRYMTLTH DATA SEQUENCE NDNNAWADSA TDEPGVGGLS AFGREVVREM NREGMLVDLS HVAATTMRDA DATA SEQUENCE LDTSTAPVIF SHSSSRAVCD HPRNIPDDVL ERLSANGGMA MVTFVPKFVL DATA SEQUENCE QAAVDWTAEA DDNMRAHGFH HLDSSPEAMK VHAAFEERVP RPVATVSTVA DATA SEQUENCE DHLDHMREVA GVDHLGIGGD YDGTPFTPDG LGDVSGYPNL IAELLDRGWS DATA SEQUENCE QSDLAKLTWK NAVRVLDAAE DVSRGLRAAR GPSNATIEQL DG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 T N -0.389 114.171 114.554 0.011 0.000 2.680 2 T HA 0.280 4.623 4.350 -0.010 0.000 0.314 2 T C 0.796 175.504 174.700 0.014 0.000 1.045 2 T CA 0.299 62.405 62.100 0.011 0.000 1.025 2 T CB 0.757 69.629 68.868 0.007 0.000 1.000 2 T HN 0.688 nan 8.240 nan 0.000 0.535 3 S N 0.018 115.726 115.700 0.014 0.000 2.406 3 S HA -0.028 4.435 4.470 -0.010 0.000 0.228 3 S C 1.769 176.378 174.600 0.015 0.000 1.020 3 S CA 0.459 58.669 58.200 0.017 0.000 0.965 3 S CB -0.562 62.647 63.200 0.015 0.000 0.798 3 S HN 0.590 nan 8.310 nan 0.000 0.488 4 L N 2.203 123.432 121.223 0.010 0.000 2.056 4 L HA -0.001 4.333 4.340 -0.010 0.000 0.207 4 L C 1.955 178.834 176.870 0.014 0.000 1.078 4 L CA 1.777 56.623 54.840 0.010 0.000 0.749 4 L CB -0.817 41.244 42.059 0.004 0.000 0.901 4 L HN 0.229 nan 8.230 nan 0.000 0.433 5 E N -0.779 119.428 120.200 0.013 0.000 2.077 5 E HA -0.269 4.075 4.350 -0.010 0.000 0.193 5 E C 2.073 178.684 176.600 0.018 0.000 0.989 5 E CA 1.170 57.579 56.400 0.014 0.000 0.800 5 E CB -0.071 29.636 29.700 0.011 0.000 0.746 5 E HN 0.169 nan 8.360 nan 0.000 0.452 6 K N 1.205 121.618 120.400 0.022 0.000 2.009 6 K HA -0.124 4.190 4.320 -0.010 0.000 0.210 6 K C 1.903 178.524 176.600 0.035 0.000 1.049 6 K CA 1.657 57.962 56.287 0.029 0.000 0.929 6 K CB -0.796 31.723 32.500 0.032 0.000 0.714 6 K HN 0.111 nan 8.250 nan 0.000 0.440 7 A N 1.284 124.124 122.820 0.034 0.000 1.884 7 A HA -0.269 4.044 4.320 -0.010 0.000 0.219 7 A C 2.208 179.817 177.584 0.042 0.000 1.197 7 A CA 2.273 54.333 52.037 0.039 0.000 0.637 7 A CB -0.622 18.397 19.000 0.032 0.000 0.827 7 A HN 0.431 nan 8.150 nan 0.000 0.450 8 R N -0.860 119.660 120.500 0.033 0.000 2.083 8 R HA -0.175 4.158 4.340 -0.010 0.000 0.237 8 R C 2.354 178.665 176.300 0.019 0.000 1.137 8 R CA 1.479 57.595 56.100 0.027 0.000 0.951 8 R CB -0.466 29.846 30.300 0.019 0.000 0.851 8 R HN 0.816 nan 8.270 nan 0.000 0.434 9 E N 1.233 121.445 120.200 0.019 0.000 2.085 9 E HA -0.192 4.152 4.350 -0.010 0.000 0.194 9 E C 2.057 178.671 176.600 0.023 0.000 0.994 9 E CA 0.986 57.395 56.400 0.014 0.000 0.801 9 E CB 0.016 29.726 29.700 0.018 0.000 0.743 9 E HN 0.305 nan 8.360 nan 0.000 0.453 10 L N 0.473 121.724 121.223 0.047 0.000 2.046 10 L HA -0.195 4.139 4.340 -0.010 0.000 0.208 10 L C 2.621 179.539 176.870 0.080 0.000 1.077 10 L CA 0.856 55.745 54.840 0.082 0.000 0.747 10 L CB -0.352 41.764 42.059 0.094 0.000 0.896 10 L HN 0.277 nan 8.230 nan 0.000 0.432 11 L N -0.880 120.375 121.223 0.053 0.000 2.156 11 L HA -0.147 4.186 4.340 -0.010 0.000 0.208 11 L C 2.783 179.636 176.870 -0.027 0.000 1.095 11 L CA 0.877 55.739 54.840 0.036 0.000 0.770 11 L CB -0.414 41.671 42.059 0.044 0.000 0.914 11 L HN 0.182 nan 8.230 nan 0.000 0.439 12 R N -0.232 120.243 120.500 -0.042 0.000 2.091 12 R HA -0.200 4.134 4.340 -0.010 0.000 0.238 12 R C 2.218 178.408 176.300 -0.183 0.000 1.136 12 R CA 1.498 57.541 56.100 -0.094 0.000 0.959 12 R CB -0.185 30.075 30.300 -0.067 0.000 0.856 12 R HN 0.401 nan 8.270 nan 0.000 0.437 13 E N -0.656 119.438 120.200 -0.177 0.000 2.076 13 E HA -0.046 4.298 4.350 -0.010 0.000 0.190 13 E C -0.348 175.778 176.600 -0.789 0.000 0.979 13 E CA 0.754 56.922 56.400 -0.386 0.000 0.807 13 E CB 0.363 29.926 29.700 -0.228 0.000 0.761 13 E HN 0.099 nan 8.360 nan 0.000 0.454 14 F N 1.190 121.053 119.950 -0.145 0.000 2.691 14 F HA 0.317 4.842 4.527 -0.002 0.000 0.371 14 F C -2.293 173.491 175.800 -0.027 0.000 1.159 14 F CA -2.284 55.630 58.000 -0.144 0.000 1.174 14 F CB 1.530 40.530 39.000 -0.000 0.000 1.419 14 F HN -0.083 nan 8.300 nan 0.000 0.514 15 P HA 0.162 nan 4.420 nan 0.000 0.277 15 P C -0.265 177.182 177.300 0.245 0.000 1.271 15 P CA -0.324 62.820 63.100 0.073 0.000 0.795 15 P CB 1.102 32.782 31.700 -0.034 0.000 1.101 16 V N 0.709 120.674 119.914 0.085 0.000 2.572 16 V HA 0.045 4.159 4.120 -0.010 0.000 0.291 16 V C 0.483 176.614 176.094 0.062 0.000 1.039 16 V CA -0.090 62.206 62.300 -0.007 0.000 1.055 16 V CB 0.746 32.338 31.823 -0.385 0.000 0.969 16 V HN 0.179 nan 8.190 nan 0.000 0.482 17 V N 4.912 124.865 119.914 0.067 0.000 2.318 17 V HA 0.235 4.349 4.120 -0.010 0.000 0.271 17 V C 0.240 176.325 176.094 -0.014 0.000 1.030 17 V CA -0.396 61.900 62.300 -0.008 0.000 0.844 17 V CB 1.174 32.931 31.823 -0.110 0.000 1.015 17 V HN 0.906 nan 8.190 nan 0.000 0.460 18 D N 4.021 124.389 120.400 -0.053 0.000 2.249 18 D HA 0.210 4.844 4.640 -0.010 0.000 0.246 18 D C 1.155 177.520 176.300 0.109 0.000 1.114 18 D CA 0.069 54.062 54.000 -0.011 0.000 0.854 18 D CB 2.316 43.092 40.800 -0.041 0.000 1.132 18 D HN 0.569 nan 8.370 nan 0.000 0.461 19 G N 2.279 111.153 108.800 0.123 0.000 2.534 19 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.217 19 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.217 19 G C 0.482 175.548 174.900 0.277 0.000 1.128 19 G CA 0.585 45.772 45.100 0.144 0.000 0.784 19 G HN 0.682 nan 8.290 nan 0.000 0.542 20 H N -1.237 117.881 119.070 0.079 0.000 3.222 20 H HA 0.350 4.900 4.556 -0.010 0.000 0.315 20 H C -1.764 173.567 175.328 0.006 0.000 1.116 20 H CA -0.761 55.311 56.048 0.040 0.000 1.511 20 H CB 0.745 30.390 29.762 -0.195 0.000 2.059 20 H HN 0.055 nan 8.280 nan 0.000 0.420 21 N N 3.312 121.917 118.700 -0.159 0.000 2.295 21 N HA 0.133 4.867 4.740 -0.010 0.000 0.293 21 N C -0.918 174.631 175.510 0.065 0.000 1.040 21 N CA -0.435 52.640 53.050 0.042 0.000 0.840 21 N CB 2.006 40.550 38.487 0.096 0.000 1.468 21 N HN 0.688 nan 8.380 nan 0.000 0.478 22 D N 3.301 123.788 120.400 0.144 0.000 2.460 22 D HA 0.021 4.655 4.640 -0.010 0.000 0.229 22 D C 1.619 178.102 176.300 0.305 0.000 1.170 22 D CA -0.237 53.886 54.000 0.206 0.000 0.827 22 D CB 0.503 41.428 40.800 0.208 0.000 0.973 22 D HN 0.479 nan 8.370 nan 0.000 0.496 23 L N 1.868 123.290 121.223 0.331 0.000 2.021 23 L HA -0.121 4.213 4.340 -0.010 0.000 0.215 23 L C -0.994 175.983 176.870 0.178 0.000 1.074 23 L CA 2.281 57.267 54.840 0.243 0.000 0.760 23 L CB -1.204 40.993 42.059 0.230 0.000 0.889 23 L HN -0.016 nan 8.230 nan 0.000 0.433 24 P HA -0.229 nan 4.420 nan 0.000 0.215 24 P C 1.568 179.039 177.300 0.285 0.000 1.153 24 P CA 1.757 64.982 63.100 0.208 0.000 0.853 24 P CB -0.540 31.279 31.700 0.197 0.000 0.788 25 W N 0.975 122.377 121.300 0.169 0.000 2.338 25 W HA -0.220 4.433 4.660 -0.011 0.000 0.304 25 W C 2.011 178.573 176.519 0.072 0.000 1.212 25 W CA 1.905 59.344 57.345 0.158 0.000 1.264 25 W CB -0.619 28.993 29.460 0.254 0.000 1.142 25 W HN -0.072 nan 8.180 nan 0.000 0.512 26 A N 0.619 123.511 122.820 0.121 0.000 1.930 26 A HA -0.164 4.150 4.320 -0.010 0.000 0.217 26 A C 2.153 179.650 177.584 -0.145 0.000 1.175 26 A CA 1.643 53.668 52.037 -0.019 0.000 0.627 26 A CB -1.053 17.993 19.000 0.077 0.000 0.815 26 A HN 0.360 nan 8.150 nan 0.000 0.443 27 L N -1.193 119.974 121.223 -0.093 0.000 2.056 27 L HA -0.139 4.194 4.340 -0.010 0.000 0.207 27 L C 2.715 179.372 176.870 -0.355 0.000 1.078 27 L CA 1.595 56.358 54.840 -0.128 0.000 0.749 27 L CB -0.522 41.547 42.059 0.017 0.000 0.901 27 L HN 0.423 nan 8.230 nan 0.000 0.433 28 R N 0.236 120.399 120.500 -0.562 0.000 2.094 28 R HA -0.205 4.129 4.340 -0.010 0.000 0.239 28 R C 2.249 178.088 176.300 -0.768 0.000 1.137 28 R CA 1.826 57.293 56.100 -1.055 0.000 0.943 28 R CB -0.050 29.699 30.300 -0.920 0.000 0.850 28 R HN 0.321 nan 8.270 nan 0.000 0.433 29 E N 0.177 119.943 120.200 -0.725 0.000 2.112 29 E HA -0.151 4.193 4.350 -0.010 0.000 0.190 29 E C 2.094 178.498 176.600 -0.327 0.000 0.979 29 E CA 1.078 57.147 56.400 -0.551 0.000 0.814 29 E CB -0.060 29.306 29.700 -0.557 0.000 0.762 29 E HN 0.537 nan 8.360 nan 0.000 0.460 30 Q N 0.119 119.754 119.800 -0.275 0.000 2.096 30 Q HA -0.044 4.289 4.340 -0.010 0.000 0.197 30 Q C 1.779 177.664 176.000 -0.191 0.000 0.964 30 Q CA 1.567 57.257 55.803 -0.189 0.000 0.838 30 Q CB 0.516 29.163 28.738 -0.151 0.000 0.906 30 Q HN 0.223 nan 8.270 nan 0.000 0.444 31 V N -3.782 115.999 119.914 -0.222 0.000 3.261 31 V HA 0.312 4.425 4.120 -0.010 0.000 0.330 31 V C -0.270 175.702 176.094 -0.202 0.000 1.461 31 V CA -0.716 61.474 62.300 -0.183 0.000 1.127 31 V CB 0.453 32.187 31.823 -0.149 0.000 1.044 31 V HN 0.205 nan 8.190 nan 0.000 0.499 32 R N 0.502 120.814 120.500 -0.315 0.000 3.301 32 R HA -0.268 4.066 4.340 -0.010 0.000 0.249 32 R C 0.221 176.376 176.300 -0.242 0.000 0.964 32 R CA 1.253 57.130 56.100 -0.371 0.000 0.653 32 R CB -2.894 27.284 30.300 -0.203 0.000 1.043 32 R HN 0.945 nan 8.270 nan 0.000 0.454 33 Y N -3.486 116.748 120.300 -0.111 0.000 4.604 33 Y HA -0.281 4.263 4.550 -0.010 0.000 0.230 33 Y C 0.694 176.545 175.900 -0.082 0.000 1.066 33 Y CA 0.808 58.852 58.100 -0.093 0.000 1.990 33 Y CB -1.086 37.325 38.460 -0.082 0.000 1.619 33 Y HN 0.299 nan 8.280 nan 0.000 0.649 34 D N 1.803 122.215 120.400 0.020 0.000 2.489 34 D HA 0.105 4.738 4.640 -0.010 0.000 0.237 34 D C 1.023 177.314 176.300 -0.016 0.000 1.212 34 D CA 0.321 54.316 54.000 -0.008 0.000 1.058 34 D CB -0.011 40.764 40.800 -0.041 0.000 1.098 34 D HN 0.441 nan 8.370 nan 0.000 0.509 35 L N 1.772 122.996 121.223 0.002 0.000 2.127 35 L HA -0.169 4.165 4.340 -0.010 0.000 0.211 35 L C 1.660 178.525 176.870 -0.008 0.000 1.089 35 L CA 0.870 55.709 54.840 -0.002 0.000 0.757 35 L CB -0.153 41.903 42.059 -0.006 0.000 0.899 35 L HN 0.282 nan 8.230 nan 0.000 0.434 36 D N 0.402 120.791 120.400 -0.017 0.000 2.144 36 D HA -0.146 4.488 4.640 -0.010 0.000 0.199 36 D C 2.174 178.457 176.300 -0.027 0.000 0.984 36 D CA 1.478 55.468 54.000 -0.017 0.000 0.834 36 D CB 0.101 40.888 40.800 -0.022 0.000 0.955 36 D HN 0.320 nan 8.370 nan 0.000 0.465 37 A N 0.249 123.040 122.820 -0.047 0.000 2.121 37 A HA -0.062 4.252 4.320 -0.010 0.000 0.218 37 A C 1.373 178.890 177.584 -0.112 0.000 1.154 37 A CA 0.905 52.894 52.037 -0.079 0.000 0.679 37 A CB 0.144 19.087 19.000 -0.096 0.000 0.795 37 A HN -0.043 nan 8.150 nan 0.000 0.458 38 R N 0.500 120.952 120.500 -0.080 0.000 2.734 38 R HA 0.118 4.452 4.340 -0.010 0.000 0.395 38 R C -1.173 175.115 176.300 -0.019 0.000 1.096 38 R CA -0.589 55.468 56.100 -0.072 0.000 1.071 38 R CB -0.533 29.717 30.300 -0.083 0.000 1.348 38 R HN 0.438 nan 8.270 nan 0.000 0.600 39 D N 1.501 121.902 120.400 0.002 0.000 2.451 39 D HA -0.069 4.564 4.640 -0.010 0.000 0.254 39 D C 1.590 177.901 176.300 0.018 0.000 1.204 39 D CA 0.080 54.105 54.000 0.042 0.000 0.896 39 D CB 0.727 41.559 40.800 0.054 0.000 1.136 39 D HN 0.431 nan 8.370 nan 0.000 0.499 40 I N 1.434 121.990 120.570 -0.023 0.000 3.291 40 I HA 0.083 4.247 4.170 -0.010 0.000 0.279 40 I C 1.645 177.651 176.117 -0.186 0.000 1.294 40 I CA 0.298 61.516 61.300 -0.137 0.000 1.428 40 I CB -0.069 37.815 38.000 -0.194 0.000 1.070 40 I HN 0.307 nan 8.210 nan 0.000 0.478 41 A N 1.251 123.992 122.820 -0.131 0.000 2.209 41 A HA 0.550 4.864 4.320 -0.010 0.000 0.212 41 A C 1.367 178.952 177.584 0.001 0.000 1.158 41 A CA 0.735 52.749 52.037 -0.039 0.000 0.742 41 A CB -0.479 18.590 19.000 0.115 0.000 0.790 41 A HN 0.586 nan 8.150 nan 0.000 0.472 42 A N -0.515 122.308 122.820 0.006 0.000 2.350 42 A HA 0.537 4.851 4.320 -0.010 0.000 0.318 42 A C -0.803 176.788 177.584 0.013 0.000 1.132 42 A CA -0.520 51.525 52.037 0.014 0.000 0.811 42 A CB 0.463 19.478 19.000 0.024 0.000 1.313 42 A HN 0.122 nan 8.150 nan 0.000 0.454 43 D N 0.588 120.999 120.400 0.018 0.000 2.389 43 D HA 0.120 4.754 4.640 -0.010 0.000 0.263 43 D C 0.064 176.389 176.300 0.041 0.000 1.255 43 D CA 0.528 54.541 54.000 0.022 0.000 0.914 43 D CB 0.586 41.395 40.800 0.015 0.000 1.116 43 D HN 0.294 nan 8.370 nan 0.000 0.502 44 Q N 2.076 121.904 119.800 0.047 0.000 2.175 44 Q HA 0.046 4.380 4.340 -0.010 0.000 0.225 44 Q C 1.443 177.479 176.000 0.060 0.000 0.837 44 Q CA -0.030 55.825 55.803 0.087 0.000 1.032 44 Q CB 0.362 29.146 28.738 0.077 0.000 1.137 44 Q HN 0.595 nan 8.270 nan 0.000 0.483 45 S N -0.701 115.010 115.700 0.018 0.000 2.423 45 S HA -0.075 4.389 4.470 -0.010 0.000 0.231 45 S C 1.877 176.441 174.600 -0.061 0.000 1.014 45 S CA 0.892 59.089 58.200 -0.005 0.000 0.965 45 S CB 0.018 63.216 63.200 -0.003 0.000 0.785 45 S HN 0.314 nan 8.310 nan 0.000 0.495 46 A N 0.981 123.714 122.820 -0.146 0.000 2.121 46 A HA -0.010 4.303 4.320 -0.010 0.000 0.218 46 A C 1.956 179.283 177.584 -0.428 0.000 1.154 46 A CA 1.179 53.022 52.037 -0.323 0.000 0.679 46 A CB -0.536 18.183 19.000 -0.469 0.000 0.795 46 A HN 0.739 nan 8.150 nan 0.000 0.458 47 H N -2.266 116.779 119.070 -0.043 0.000 2.800 47 H HA 0.447 4.996 4.556 -0.011 0.000 0.257 47 H C -0.155 175.120 175.328 -0.089 0.000 0.967 47 H CA 0.243 56.255 56.048 -0.059 0.000 1.192 47 H CB 0.455 30.190 29.762 -0.045 0.000 1.441 47 H HN 0.280 nan 8.280 nan 0.000 0.461 48 L N 0.175 121.419 121.223 0.034 0.000 2.434 48 L HA 0.264 4.598 4.340 -0.010 0.000 0.260 48 L C 0.786 177.657 176.870 0.001 0.000 0.983 48 L CA -0.645 54.190 54.840 -0.009 0.000 0.820 48 L CB 2.836 44.930 42.059 0.058 0.000 1.361 48 L HN 0.074 nan 8.230 nan 0.000 0.410 49 H N -0.576 118.554 119.070 0.100 0.000 2.491 49 H HA -0.008 4.542 4.556 -0.011 0.000 0.290 49 H C -0.177 175.160 175.328 0.014 0.000 1.050 49 H CA 0.754 56.852 56.048 0.083 0.000 1.309 49 H CB 0.268 30.170 29.762 0.234 0.000 1.392 49 H HN 0.443 nan 8.280 nan 0.000 0.554 50 T N 1.284 115.945 114.554 0.177 0.000 2.792 50 T HA 0.331 4.674 4.350 -0.010 0.000 0.280 50 T C -0.729 174.029 174.700 0.096 0.000 0.990 50 T CA -0.960 61.229 62.100 0.148 0.000 0.960 50 T CB 1.815 70.834 68.868 0.253 0.000 0.939 50 T HN 0.339 nan 8.240 nan 0.000 0.439 51 D N 1.277 121.717 120.400 0.067 0.000 2.664 51 D HA 0.385 5.019 4.640 -0.010 0.000 0.292 51 D C 0.786 177.100 176.300 0.024 0.000 1.214 51 D CA -0.979 53.035 54.000 0.023 0.000 0.932 51 D CB 0.542 41.345 40.800 0.005 0.000 1.420 51 D HN 0.279 nan 8.370 nan 0.000 0.471 52 L N -0.272 120.933 121.223 -0.029 0.000 2.156 52 L HA 0.049 4.383 4.340 -0.010 0.000 0.208 52 L C 2.352 179.226 176.870 0.006 0.000 1.095 52 L CA 1.546 56.374 54.840 -0.020 0.000 0.770 52 L CB -0.505 41.500 42.059 -0.091 0.000 0.914 52 L HN 0.651 nan 8.230 nan 0.000 0.439 53 A N 0.033 122.853 122.820 0.001 0.000 1.929 53 A HA -0.130 4.184 4.320 -0.010 0.000 0.216 53 A C 2.379 179.973 177.584 0.017 0.000 1.176 53 A CA 0.981 53.023 52.037 0.008 0.000 0.628 53 A CB -0.324 18.679 19.000 0.004 0.000 0.816 53 A HN 0.269 nan 8.150 nan 0.000 0.444 54 R N -0.460 120.051 120.500 0.019 0.000 2.092 54 R HA -0.005 4.329 4.340 -0.010 0.000 0.231 54 R C 1.987 178.311 176.300 0.041 0.000 1.119 54 R CA 1.263 57.375 56.100 0.020 0.000 0.970 54 R CB -0.516 29.788 30.300 0.007 0.000 0.864 54 R HN 0.485 nan 8.270 nan 0.000 0.440 55 L N 0.428 121.686 121.223 0.059 0.000 2.042 55 L HA -0.224 4.110 4.340 -0.010 0.000 0.210 55 L C 2.600 179.509 176.870 0.064 0.000 1.076 55 L CA 1.240 56.130 54.840 0.083 0.000 0.749 55 L CB -0.386 41.736 42.059 0.104 0.000 0.893 55 L HN 0.134 nan 8.230 nan 0.000 0.432 56 R N -0.233 120.294 120.500 0.045 0.000 2.073 56 R HA -0.085 4.249 4.340 -0.010 0.000 0.234 56 R C 2.393 178.713 176.300 0.033 0.000 1.134 56 R CA 1.599 57.716 56.100 0.030 0.000 0.952 56 R CB -1.133 29.178 30.300 0.018 0.000 0.850 56 R HN 0.306 nan 8.270 nan 0.000 0.433 57 S N 0.162 115.883 115.700 0.035 0.000 2.399 57 S HA -0.069 4.394 4.470 -0.010 0.000 0.231 57 S C 1.915 176.552 174.600 0.063 0.000 1.022 57 S CA 1.233 59.455 58.200 0.036 0.000 0.983 57 S CB -0.289 62.926 63.200 0.025 0.000 0.803 57 S HN 0.608 nan 8.310 nan 0.000 0.480 58 G N 0.329 109.188 108.800 0.099 0.000 2.572 58 G HA2 0.321 4.275 3.960 -0.010 0.000 0.216 58 G HA3 0.321 4.275 3.960 -0.010 0.000 0.216 58 G C 0.984 175.991 174.900 0.178 0.000 1.133 58 G CA 0.376 45.600 45.100 0.206 0.000 0.791 58 G HN 0.860 nan 8.290 nan 0.000 0.538 59 G N -0.928 107.920 108.800 0.080 0.000 2.160 59 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.244 59 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.244 59 G C 0.127 175.016 174.900 -0.018 0.000 1.022 59 G CA 0.041 45.158 45.100 0.029 0.000 0.741 59 G HN 0.743 nan 8.290 nan 0.000 0.508 60 V N 0.220 120.118 119.914 -0.027 0.000 2.470 60 V HA 0.558 4.671 4.120 -0.010 0.000 0.276 60 V C 1.530 177.627 176.094 0.005 0.000 1.040 60 V CA 0.991 63.247 62.300 -0.073 0.000 1.008 60 V CB 1.266 33.047 31.823 -0.070 0.000 0.990 60 V HN 0.642 nan 8.190 nan 0.000 0.477 61 G N 3.146 111.989 108.800 0.072 0.000 3.062 61 G HA2 0.582 4.536 3.960 -0.010 0.000 0.228 61 G HA3 0.582 4.536 3.960 -0.010 0.000 0.228 61 G C 0.258 175.296 174.900 0.230 0.000 1.094 61 G CA 0.697 45.877 45.100 0.134 0.000 0.782 61 G HN 0.967 nan 8.290 nan 0.000 0.541 62 A N -0.295 122.616 122.820 0.152 0.000 2.549 62 A HA 0.803 5.117 4.320 -0.010 0.000 0.297 62 A C -1.546 175.936 177.584 -0.171 0.000 1.061 62 A CA -0.620 51.413 52.037 -0.007 0.000 0.690 62 A CB 2.153 21.109 19.000 -0.073 0.000 1.287 62 A HN 0.094 nan 8.150 nan 0.000 0.402 63 Q N 0.454 120.041 119.800 -0.355 0.000 2.271 63 Q HA 0.556 4.889 4.340 -0.010 0.000 0.268 63 Q C -2.356 173.210 176.000 -0.723 0.000 1.021 63 Q CA -0.241 55.191 55.803 -0.619 0.000 0.802 63 Q CB 1.143 29.173 28.738 -1.180 0.000 1.282 63 Q HN 0.611 nan 8.270 nan 0.000 0.431 64 Y N 2.783 122.846 120.300 -0.395 0.000 2.556 64 Y HA 0.259 4.805 4.550 -0.008 0.000 0.352 64 Y C -0.569 175.150 175.900 -0.302 0.000 1.006 64 Y CA -0.001 57.966 58.100 -0.221 0.000 1.277 64 Y CB 0.503 39.024 38.460 0.102 0.000 1.136 64 Y HN 0.525 nan 8.280 nan 0.000 0.523 65 W N 2.865 124.194 121.300 0.049 0.000 2.356 65 W HA 0.263 4.915 4.660 -0.013 0.000 0.311 65 W C 0.625 177.113 176.519 -0.052 0.000 1.328 65 W CA -0.507 56.836 57.345 -0.003 0.000 1.251 65 W CB 0.793 30.249 29.460 -0.006 0.000 1.280 65 W HN 0.319 nan 8.180 nan 0.000 0.524 66 S N 2.825 118.582 115.700 0.094 0.000 2.549 66 S HA 0.179 4.643 4.470 -0.010 0.000 0.279 66 S C 0.353 175.034 174.600 0.137 0.000 1.321 66 S CA -0.723 57.465 58.200 -0.020 0.000 1.054 66 S CB 0.558 63.558 63.200 -0.332 0.000 0.899 66 S HN 0.602 nan 8.310 nan 0.000 0.497 67 V N 4.520 124.506 119.914 0.119 0.000 2.933 67 V HA 0.398 4.512 4.120 -0.010 0.000 0.374 67 V C 0.084 176.268 176.094 0.151 0.000 1.321 67 V CA -0.921 61.462 62.300 0.137 0.000 1.290 67 V CB -1.678 30.187 31.823 0.069 0.000 1.346 67 V HN 0.857 nan 8.190 nan 0.000 0.560 68 Y N 2.019 122.365 120.300 0.077 0.000 2.993 68 Y HA 0.296 4.839 4.550 -0.011 0.000 0.340 68 Y C 0.221 176.128 175.900 0.011 0.000 1.273 68 Y CA 1.161 59.254 58.100 -0.012 0.000 1.545 68 Y CB 0.759 39.146 38.460 -0.120 0.000 1.275 68 Y HN 0.491 nan 8.280 nan 0.000 0.617 69 V N 4.311 123.612 119.914 -1.022 0.000 3.078 69 V HA 0.595 4.709 4.120 -0.010 0.000 0.311 69 V C -0.722 174.677 176.094 -1.158 0.000 1.138 69 V CA -1.711 60.055 62.300 -0.890 0.000 1.007 69 V CB 1.883 33.611 31.823 -0.159 0.000 1.045 69 V HN 0.819 nan 8.190 nan 0.000 0.432 70 R N 1.782 121.862 120.500 -0.700 0.000 2.449 70 R HA 0.256 4.589 4.340 -0.010 0.000 0.296 70 R C 1.451 177.576 176.300 -0.293 0.000 1.047 70 R CA 0.632 56.503 56.100 -0.382 0.000 1.018 70 R CB 1.062 31.308 30.300 -0.090 0.000 0.962 70 R HN 1.048 nan 8.270 nan 0.000 0.428 71 S N 0.839 116.231 115.700 -0.513 0.000 2.522 71 S HA -0.099 4.365 4.470 -0.010 0.000 0.227 71 S C 0.789 175.243 174.600 -0.244 0.000 0.986 71 S CA 0.651 58.452 58.200 -0.666 0.000 0.929 71 S CB 0.039 62.693 63.200 -0.911 0.000 0.769 71 S HN 0.729 nan 8.310 nan 0.000 0.529 72 D N 1.007 121.326 120.400 -0.136 0.000 2.388 72 D HA 0.258 4.892 4.640 -0.010 0.000 0.221 72 D C 0.062 176.343 176.300 -0.031 0.000 1.133 72 D CA -0.259 53.702 54.000 -0.066 0.000 0.831 72 D CB -0.244 40.532 40.800 -0.041 0.000 0.962 72 D HN 0.382 nan 8.370 nan 0.000 0.502 73 L N 0.159 121.367 121.223 -0.025 0.000 2.401 73 L HA 0.518 4.852 4.340 -0.010 0.000 0.266 73 L C -2.366 174.511 176.870 0.013 0.000 0.991 73 L CA -2.104 52.740 54.840 0.007 0.000 0.818 73 L CB 2.110 44.190 42.059 0.034 0.000 1.321 73 L HN -0.248 nan 8.230 nan 0.000 0.413 74 P HA 0.284 nan 4.420 nan 0.000 0.277 74 P C 0.385 177.707 177.300 0.037 0.000 1.271 74 P CA -0.050 63.066 63.100 0.026 0.000 0.795 74 P CB 0.636 32.348 31.700 0.021 0.000 1.101 75 G N -0.658 108.167 108.800 0.041 0.000 2.272 75 G HA2 -0.142 3.812 3.960 -0.010 0.000 0.280 75 G HA3 -0.142 3.812 3.960 -0.010 0.000 0.280 75 G C 0.966 175.900 174.900 0.057 0.000 1.067 75 G CA 0.351 45.478 45.100 0.045 0.000 0.902 75 G HN 0.701 nan 8.290 nan 0.000 0.500 76 A N -1.102 121.761 122.820 0.071 0.000 1.933 76 A HA 0.201 4.514 4.320 -0.010 0.000 0.218 76 A C 2.574 180.192 177.584 0.057 0.000 1.175 76 A CA 2.417 54.508 52.037 0.089 0.000 0.628 76 A CB -0.204 18.898 19.000 0.170 0.000 0.814 76 A HN 1.137 nan 8.150 nan 0.000 0.444 77 V N -0.356 119.590 119.914 0.053 0.000 2.295 77 V HA -0.226 3.888 4.120 -0.010 0.000 0.246 77 V C 2.745 178.860 176.094 0.034 0.000 1.049 77 V CA 2.492 64.816 62.300 0.040 0.000 1.024 77 V CB -1.361 30.489 31.823 0.044 0.000 0.648 77 V HN 0.592 nan 8.190 nan 0.000 0.447 78 T N 0.608 115.185 114.554 0.037 0.000 2.652 78 T HA -0.195 4.148 4.350 -0.010 0.000 0.267 78 T C 2.100 176.827 174.700 0.045 0.000 1.039 78 T CA 1.791 63.912 62.100 0.034 0.000 1.153 78 T CB -0.558 68.331 68.868 0.034 0.000 0.863 78 T HN 0.565 nan 8.240 nan 0.000 0.428 79 A N 1.433 124.290 122.820 0.061 0.000 1.917 79 A HA -0.183 4.131 4.320 -0.010 0.000 0.219 79 A C 2.560 180.195 177.584 0.086 0.000 1.182 79 A CA 2.327 54.420 52.037 0.092 0.000 0.633 79 A CB -1.450 17.616 19.000 0.109 0.000 0.819 79 A HN 0.505 nan 8.150 nan 0.000 0.448 80 T N 0.835 115.418 114.554 0.047 0.000 2.635 80 T HA -0.179 4.164 4.350 -0.010 0.000 0.267 80 T C 1.789 176.500 174.700 0.018 0.000 1.040 80 T CA 1.665 63.781 62.100 0.026 0.000 1.156 80 T CB -0.533 68.333 68.868 -0.003 0.000 0.863 80 T HN 0.415 nan 8.240 nan 0.000 0.430 81 L N 0.643 121.872 121.223 0.010 0.000 2.079 81 L HA -0.146 4.188 4.340 -0.010 0.000 0.210 81 L C 2.697 179.541 176.870 -0.043 0.000 1.081 81 L CA 1.526 56.359 54.840 -0.012 0.000 0.752 81 L CB -0.710 41.345 42.059 -0.007 0.000 0.896 81 L HN 0.383 nan 8.230 nan 0.000 0.433 82 E N -0.553 119.629 120.200 -0.030 0.000 2.106 82 E HA -0.202 4.142 4.350 -0.010 0.000 0.192 82 E C 2.334 178.820 176.600 -0.189 0.000 0.984 82 E CA 0.664 57.002 56.400 -0.104 0.000 0.806 82 E CB -0.013 29.705 29.700 0.030 0.000 0.750 82 E HN 0.432 nan 8.360 nan 0.000 0.458 83 Q N 0.509 120.308 119.800 -0.003 0.000 2.084 83 Q HA -0.141 4.193 4.340 -0.010 0.000 0.202 83 Q C 2.330 178.306 176.000 -0.040 0.000 0.978 83 Q CA 1.083 56.912 55.803 0.044 0.000 0.844 83 Q CB -0.185 28.646 28.738 0.156 0.000 0.898 83 Q HN 0.401 nan 8.270 nan 0.000 0.426 84 I N 0.787 121.333 120.570 -0.041 0.000 2.208 84 I HA -0.292 3.872 4.170 -0.010 0.000 0.245 84 I C 2.074 178.131 176.117 -0.100 0.000 1.097 84 I CA 1.571 62.840 61.300 -0.051 0.000 1.363 84 I CB -0.273 37.704 38.000 -0.038 0.000 1.051 84 I HN 0.201 nan 8.210 nan 0.000 0.413 85 D N 0.005 120.318 120.400 -0.145 0.000 2.117 85 D HA -0.230 4.404 4.640 -0.010 0.000 0.198 85 D C 2.346 178.499 176.300 -0.245 0.000 0.982 85 D CA 1.159 55.050 54.000 -0.181 0.000 0.828 85 D CB -0.074 40.608 40.800 -0.196 0.000 0.967 85 D HN 0.401 nan 8.370 nan 0.000 0.464 86 C N -0.625 118.460 119.300 -0.358 0.000 2.398 86 C HA -0.151 4.303 4.460 -0.010 0.000 0.276 86 C C 2.733 177.594 174.990 -0.214 0.000 1.222 86 C CA 1.211 60.022 59.018 -0.344 0.000 1.746 86 C CB -1.158 26.362 27.740 -0.367 0.000 2.039 86 C HN 0.283 nan 8.230 nan 0.000 0.470 87 V N 1.410 121.220 119.914 -0.175 0.000 2.255 87 V HA -0.225 3.889 4.120 -0.010 0.000 0.247 87 V C 2.723 178.721 176.094 -0.160 0.000 1.051 87 V CA 2.432 64.617 62.300 -0.191 0.000 1.018 87 V CB -0.842 30.927 31.823 -0.091 0.000 0.641 87 V HN 0.520 nan 8.190 nan 0.000 0.445 88 R N -0.147 120.282 120.500 -0.118 0.000 2.103 88 R HA -0.182 4.152 4.340 -0.010 0.000 0.242 88 R C 2.527 178.764 176.300 -0.106 0.000 1.142 88 R CA 1.695 57.738 56.100 -0.096 0.000 0.960 88 R CB -0.452 29.795 30.300 -0.088 0.000 0.858 88 R HN 0.525 nan 8.270 nan 0.000 0.439 89 R N 0.691 121.113 120.500 -0.130 0.000 2.073 89 R HA -0.109 4.225 4.340 -0.010 0.000 0.234 89 R C 2.492 178.718 176.300 -0.124 0.000 1.134 89 R CA 1.273 57.297 56.100 -0.127 0.000 0.952 89 R CB -0.616 29.602 30.300 -0.137 0.000 0.850 89 R HN 0.227 nan 8.270 nan 0.000 0.433 90 L N 0.694 121.838 121.223 -0.131 0.000 2.013 90 L HA -0.238 4.096 4.340 -0.010 0.000 0.212 90 L C 2.523 179.381 176.870 -0.019 0.000 1.073 90 L CA 1.488 56.281 54.840 -0.079 0.000 0.753 90 L CB -0.535 41.377 42.059 -0.244 0.000 0.890 90 L HN 0.175 nan 8.230 nan 0.000 0.432 91 I N -0.309 120.221 120.570 -0.067 0.000 2.163 91 I HA -0.308 3.856 4.170 -0.010 0.000 0.243 91 I C 2.072 178.170 176.117 -0.032 0.000 1.085 91 I CA 1.322 62.613 61.300 -0.016 0.000 1.347 91 I CB -0.477 37.515 38.000 -0.012 0.000 1.044 91 I HN 0.275 nan 8.210 nan 0.000 0.408 92 D N 0.632 120.990 120.400 -0.071 0.000 2.178 92 D HA -0.116 4.517 4.640 -0.010 0.000 0.202 92 D C 2.335 178.551 176.300 -0.140 0.000 0.974 92 D CA 1.035 54.984 54.000 -0.086 0.000 0.841 92 D CB -0.163 40.586 40.800 -0.085 0.000 0.953 92 D HN 0.298 nan 8.370 nan 0.000 0.478 93 R N -0.418 119.946 120.500 -0.227 0.000 2.153 93 R HA 0.016 4.350 4.340 -0.010 0.000 0.218 93 R C 0.493 176.420 176.300 -0.622 0.000 1.072 93 R CA 0.729 56.556 56.100 -0.454 0.000 0.990 93 R CB 0.218 30.147 30.300 -0.619 0.000 0.889 93 R HN 0.279 nan 8.270 nan 0.000 0.452 94 H N -0.208 118.840 119.070 -0.037 0.000 2.429 94 H HA 0.182 4.731 4.556 -0.012 0.000 0.237 94 H C -1.989 173.334 175.328 -0.007 0.000 1.378 94 H CA -1.806 54.229 56.048 -0.020 0.000 1.170 94 H CB 1.066 30.817 29.762 -0.019 0.000 1.671 94 H HN 0.122 nan 8.280 nan 0.000 0.541 95 P HA -0.008 nan 4.420 nan 0.000 0.236 95 P C 1.663 178.989 177.300 0.043 0.000 1.177 95 P CA 0.610 63.731 63.100 0.035 0.000 0.773 95 P CB 0.151 31.852 31.700 0.002 0.000 0.878 96 G N 0.473 109.304 108.800 0.052 0.000 2.484 96 G HA2 -0.156 3.798 3.960 -0.010 0.000 0.218 96 G HA3 -0.156 3.798 3.960 -0.010 0.000 0.218 96 G C 1.211 176.142 174.900 0.051 0.000 1.130 96 G CA 0.470 45.596 45.100 0.044 0.000 0.784 96 G HN 0.254 nan 8.290 nan 0.000 0.543 97 E N -1.063 119.182 120.200 0.075 0.000 2.434 97 E HA 0.343 4.687 4.350 -0.010 0.000 0.207 97 E C 0.336 176.988 176.600 0.085 0.000 0.929 97 E CA -0.007 56.434 56.400 0.068 0.000 1.001 97 E CB 0.640 30.373 29.700 0.054 0.000 1.016 97 E HN 0.239 nan 8.360 nan 0.000 0.502 98 L N 0.558 121.842 121.223 0.102 0.000 2.401 98 L HA 0.581 4.915 4.340 -0.010 0.000 0.266 98 L C -0.523 176.400 176.870 0.088 0.000 0.991 98 L CA -0.929 53.982 54.840 0.119 0.000 0.818 98 L CB 2.401 44.548 42.059 0.148 0.000 1.321 98 L HN -0.140 nan 8.230 nan 0.000 0.413 99 R N 1.899 122.451 120.500 0.087 0.000 2.532 99 R HA 0.665 4.999 4.340 -0.010 0.000 0.297 99 R C -0.728 175.607 176.300 0.058 0.000 0.984 99 R CA -0.544 55.592 56.100 0.059 0.000 0.884 99 R CB 2.045 32.375 30.300 0.050 0.000 1.182 99 R HN 0.802 nan 8.270 nan 0.000 0.442 100 A N 2.837 125.680 122.820 0.038 0.000 2.546 100 A HA 0.415 4.729 4.320 -0.010 0.000 0.243 100 A C -0.304 177.283 177.584 0.005 0.000 1.063 100 A CA 0.397 52.448 52.037 0.023 0.000 0.757 100 A CB 0.239 19.241 19.000 0.003 0.000 0.991 100 A HN 0.745 nan 8.150 nan 0.000 0.503 101 A N 2.727 125.534 122.820 -0.020 0.000 2.335 101 A HA 0.618 4.932 4.320 -0.010 0.000 0.304 101 A C 0.325 177.867 177.584 -0.071 0.000 1.118 101 A CA -0.533 51.477 52.037 -0.045 0.000 0.757 101 A CB 0.692 19.651 19.000 -0.068 0.000 1.188 101 A HN 0.855 nan 8.150 nan 0.000 0.460 102 L N 1.505 122.698 121.223 -0.051 0.000 2.609 102 L HA 0.200 4.534 4.340 -0.010 0.000 0.230 102 L C 0.976 177.831 176.870 -0.025 0.000 1.087 102 L CA 0.876 55.678 54.840 -0.062 0.000 0.874 102 L CB 0.222 42.238 42.059 -0.072 0.000 1.114 102 L HN 0.845 nan 8.230 nan 0.000 0.488 103 T N -5.177 109.374 114.554 -0.006 0.000 2.883 103 T HA 0.599 4.943 4.350 -0.010 0.000 0.296 103 T C 0.692 175.401 174.700 0.016 0.000 1.117 103 T CA -0.113 62.001 62.100 0.023 0.000 1.006 103 T CB 2.372 71.260 68.868 0.035 0.000 1.191 103 T HN -0.094 nan 8.240 nan 0.000 0.508 104 A N 0.731 123.568 122.820 0.028 0.000 1.969 104 A HA 0.309 4.623 4.320 -0.010 0.000 0.218 104 A C 2.502 180.114 177.584 0.047 0.000 1.169 104 A CA 1.769 53.815 52.037 0.015 0.000 0.635 104 A CB -1.422 17.590 19.000 0.019 0.000 0.810 104 A HN 1.326 nan 8.150 nan 0.000 0.445 105 A N 0.452 123.305 122.820 0.055 0.000 1.902 105 A HA -0.201 4.113 4.320 -0.010 0.000 0.217 105 A C 1.699 179.324 177.584 0.068 0.000 1.181 105 A CA 1.860 53.938 52.037 0.067 0.000 0.623 105 A CB -0.594 18.439 19.000 0.055 0.000 0.818 105 A HN 0.465 nan 8.150 nan 0.000 0.443 106 D N -0.223 120.205 120.400 0.047 0.000 2.182 106 D HA -0.164 4.470 4.640 -0.010 0.000 0.201 106 D C 1.951 178.293 176.300 0.071 0.000 0.986 106 D CA 1.410 55.436 54.000 0.043 0.000 0.847 106 D CB -0.402 40.407 40.800 0.015 0.000 0.942 106 D HN 0.543 nan 8.370 nan 0.000 0.467 107 M N 0.295 119.938 119.600 0.073 0.000 2.132 107 M HA -0.113 4.361 4.480 -0.010 0.000 0.263 107 M C 1.988 178.508 176.300 0.366 0.000 1.065 107 M CA 1.084 56.466 55.300 0.136 0.000 1.122 107 M CB -0.045 32.521 32.600 -0.058 0.000 1.365 107 M HN -0.124 nan 8.290 nan 0.000 0.411 108 E N 0.605 120.998 120.200 0.322 0.000 2.072 108 E HA -0.087 4.257 4.350 -0.010 0.000 0.190 108 E C 2.206 178.898 176.600 0.153 0.000 0.982 108 E CA 1.427 58.017 56.400 0.317 0.000 0.803 108 E CB -0.397 29.447 29.700 0.241 0.000 0.755 108 E HN 0.472 nan 8.360 nan 0.000 0.453 109 A N 1.819 124.705 122.820 0.111 0.000 1.883 109 A HA -0.183 4.131 4.320 -0.010 0.000 0.217 109 A C 2.464 180.080 177.584 0.053 0.000 1.186 109 A CA 2.456 54.531 52.037 0.062 0.000 0.624 109 A CB -0.765 18.265 19.000 0.050 0.000 0.822 109 A HN 0.277 nan 8.150 nan 0.000 0.444 110 A N -0.408 122.461 122.820 0.082 0.000 1.892 110 A HA -0.239 4.075 4.320 -0.010 0.000 0.218 110 A C 2.255 179.859 177.584 0.033 0.000 1.188 110 A CA 2.076 54.156 52.037 0.072 0.000 0.631 110 A CB -0.571 18.494 19.000 0.108 0.000 0.822 110 A HN 0.572 nan 8.150 nan 0.000 0.447 111 R N -0.526 119.990 120.500 0.026 0.000 2.091 111 R HA -0.137 4.197 4.340 -0.010 0.000 0.238 111 R C 2.223 178.423 176.300 -0.166 0.000 1.136 111 R CA 1.553 57.550 56.100 -0.172 0.000 0.959 111 R CB -0.400 29.626 30.300 -0.457 0.000 0.856 111 R HN 0.470 nan 8.270 nan 0.000 0.437 112 A N 0.426 123.188 122.820 -0.097 0.000 2.015 112 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 112 A C 1.659 179.206 177.584 -0.062 0.000 1.163 112 A CA 1.318 53.303 52.037 -0.086 0.000 0.646 112 A CB -0.202 18.769 19.000 -0.047 0.000 0.806 112 A HN 0.484 nan 8.150 nan 0.000 0.448 113 E N -1.532 118.644 120.200 -0.040 0.000 2.371 113 E HA 0.213 4.557 4.350 -0.010 0.000 0.194 113 E C 1.126 177.707 176.600 -0.033 0.000 1.012 113 E CA 0.268 56.652 56.400 -0.026 0.000 0.860 113 E CB -0.073 29.624 29.700 -0.005 0.000 0.811 113 E HN 0.708 nan 8.360 nan 0.000 0.502 114 G N 2.122 110.891 108.800 -0.052 0.000 2.147 114 G HA2 -0.311 3.642 3.960 -0.010 0.000 0.244 114 G HA3 -0.311 3.642 3.960 -0.010 0.000 0.244 114 G C 0.026 174.915 174.900 -0.019 0.000 1.005 114 G CA 0.141 45.210 45.100 -0.051 0.000 0.713 114 G HN 0.106 nan 8.290 nan 0.000 0.515 115 R N -0.757 119.744 120.500 0.002 0.000 2.598 115 R HA 0.610 4.944 4.340 -0.010 0.000 0.279 115 R C 0.466 176.797 176.300 0.052 0.000 0.984 115 R CA -0.979 55.140 56.100 0.031 0.000 0.999 115 R CB 1.208 31.532 30.300 0.039 0.000 1.114 115 R HN 0.232 nan 8.270 nan 0.000 0.493 116 I N 2.460 123.074 120.570 0.075 0.000 2.363 116 I HA 0.086 4.250 4.170 -0.010 0.000 0.292 116 I C 0.699 176.878 176.117 0.105 0.000 1.075 116 I CA -0.115 61.243 61.300 0.096 0.000 1.333 116 I CB 1.006 39.073 38.000 0.113 0.000 1.415 116 I HN 0.618 nan 8.210 nan 0.000 0.502 117 A N 5.176 128.051 122.820 0.092 0.000 2.546 117 A HA 0.277 4.591 4.320 -0.010 0.000 0.243 117 A C 0.256 177.838 177.584 -0.004 0.000 1.063 117 A CA 0.209 52.273 52.037 0.045 0.000 0.757 117 A CB 0.043 19.062 19.000 0.032 0.000 0.991 117 A HN 0.669 nan 8.150 nan 0.000 0.503 118 S N 2.131 117.856 115.700 0.041 0.000 2.733 118 S HA 0.553 5.017 4.470 -0.010 0.000 0.307 118 S C -0.536 174.089 174.600 0.041 0.000 1.127 118 S CA -0.364 57.931 58.200 0.158 0.000 1.097 118 S CB 0.342 63.806 63.200 0.440 0.000 1.003 118 S HN 0.548 nan 8.310 nan 0.000 0.477 119 L N 2.477 123.597 121.223 -0.172 0.000 2.298 119 L HA 0.711 5.045 4.340 -0.010 0.000 0.268 119 L C -0.104 176.730 176.870 -0.060 0.000 1.010 119 L CA -0.654 54.039 54.840 -0.245 0.000 0.812 119 L CB 0.864 42.481 42.059 -0.737 0.000 1.331 119 L HN 0.444 nan 8.230 nan 0.000 0.450 120 M N -0.245 119.346 119.600 -0.015 0.000 2.530 120 M HA 0.687 5.161 4.480 -0.010 0.000 0.307 120 M C -0.469 175.755 176.300 -0.127 0.000 1.161 120 M CA -0.466 54.843 55.300 0.014 0.000 0.903 120 M CB 2.356 34.962 32.600 0.009 0.000 1.711 120 M HN 0.649 nan 8.290 nan 0.000 0.451 121 G N 1.094 109.670 108.800 -0.373 0.000 2.666 121 G HA2 0.748 4.702 3.960 -0.010 0.000 0.303 121 G HA3 0.748 4.702 3.960 -0.010 0.000 0.303 121 G C -1.309 173.373 174.900 -0.363 0.000 1.412 121 G CA -0.557 43.941 45.100 -1.004 0.000 0.979 121 G HN 0.870 nan 8.290 nan 0.000 0.507 122 A N 1.698 124.433 122.820 -0.142 0.000 2.354 122 A HA 0.681 4.995 4.320 -0.010 0.000 0.269 122 A C 0.219 177.901 177.584 0.164 0.000 1.109 122 A CA -0.471 51.582 52.037 0.026 0.000 0.800 122 A CB 0.830 19.842 19.000 0.021 0.000 1.045 122 A HN 0.668 nan 8.150 nan 0.000 0.489 123 E N 1.511 121.823 120.200 0.186 0.000 2.400 123 E HA 0.476 4.820 4.350 -0.010 0.000 0.232 123 E C -0.069 176.659 176.600 0.213 0.000 0.988 123 E CA 0.159 56.750 56.400 0.318 0.000 0.823 123 E CB 0.060 30.065 29.700 0.508 0.000 1.246 123 E HN 1.435 nan 8.360 nan 0.000 0.441 124 G N 0.955 109.839 108.800 0.139 0.000 2.764 124 G HA2 -0.071 3.882 3.960 -0.010 0.000 0.678 124 G HA3 -0.071 3.882 3.960 -0.010 0.000 0.678 124 G C 0.458 175.320 174.900 -0.063 0.000 1.341 124 G CA -0.465 44.703 45.100 0.113 0.000 0.836 124 G HN 0.443 nan 8.290 nan 0.000 0.632 125 G N 1.150 109.994 108.800 0.073 0.000 2.471 125 G HA2 -0.026 3.928 3.960 -0.010 0.000 0.219 125 G HA3 -0.026 3.928 3.960 -0.010 0.000 0.219 125 G C 1.489 176.537 174.900 0.245 0.000 1.125 125 G CA 1.672 46.912 45.100 0.234 0.000 0.775 125 G HN 1.411 nan 8.290 nan 0.000 0.548 126 H N 0.491 119.606 119.070 0.075 0.000 2.466 126 H HA -0.052 4.498 4.556 -0.010 0.000 0.297 126 H C 1.969 177.356 175.328 0.098 0.000 1.113 126 H CA 1.384 57.476 56.048 0.074 0.000 1.273 126 H CB -0.679 29.084 29.762 0.001 0.000 1.371 126 H HN 0.272 nan 8.280 nan 0.000 0.528 127 S N 1.112 116.648 115.700 -0.273 0.000 2.507 127 S HA 0.010 4.474 4.470 -0.010 0.000 0.235 127 S C 2.103 176.719 174.600 0.027 0.000 0.988 127 S CA 0.898 59.011 58.200 -0.145 0.000 0.944 127 S CB -0.308 62.779 63.200 -0.190 0.000 0.762 127 S HN 0.728 nan 8.310 nan 0.000 0.526 128 I N -1.647 118.996 120.570 0.122 0.000 3.956 128 I HA 0.308 4.472 4.170 -0.010 0.000 0.333 128 I C 0.054 176.277 176.117 0.178 0.000 1.302 128 I CA 0.056 61.450 61.300 0.157 0.000 1.122 128 I CB 0.034 38.142 38.000 0.181 0.000 1.013 128 I HN -0.083 nan 8.210 nan 0.000 0.405 129 D N 3.638 124.156 120.400 0.195 0.000 2.686 129 D HA -0.274 4.360 4.640 -0.010 0.000 0.235 129 D C -0.120 176.286 176.300 0.178 0.000 1.160 129 D CA 1.025 55.126 54.000 0.169 0.000 0.645 129 D CB -1.407 39.457 40.800 0.106 0.000 1.039 129 D HN 0.721 nan 8.370 nan 0.000 0.423 130 N N -0.754 118.125 118.700 0.299 0.000 2.716 130 N HA -0.255 4.479 4.740 -0.010 0.000 0.250 130 N C -0.726 174.876 175.510 0.152 0.000 1.033 130 N CA 1.311 54.501 53.050 0.233 0.000 0.727 130 N CB -1.454 37.023 38.487 -0.016 0.000 0.950 130 N HN 0.439 nan 8.380 nan 0.000 0.541 131 S N -0.248 115.578 115.700 0.209 0.000 2.756 131 S HA 0.506 4.970 4.470 -0.010 0.000 0.303 131 S C 1.077 175.754 174.600 0.129 0.000 1.135 131 S CA -0.841 57.450 58.200 0.150 0.000 1.066 131 S CB 0.734 63.989 63.200 0.092 0.000 1.008 131 S HN 0.241 nan 8.310 nan 0.000 0.482 132 L N 4.062 125.358 121.223 0.123 0.000 2.046 132 L HA -0.047 4.287 4.340 -0.010 0.000 0.208 132 L C 2.930 179.808 176.870 0.014 0.000 1.077 132 L CA 1.712 56.565 54.840 0.021 0.000 0.747 132 L CB -0.749 41.296 42.059 -0.023 0.000 0.896 132 L HN 0.806 nan 8.230 nan 0.000 0.432 133 A N -0.263 122.575 122.820 0.030 0.000 1.940 133 A HA -0.224 4.090 4.320 -0.010 0.000 0.219 133 A C 2.370 179.977 177.584 0.039 0.000 1.176 133 A CA 2.453 54.507 52.037 0.028 0.000 0.631 133 A CB -0.942 18.075 19.000 0.028 0.000 0.814 133 A HN 0.407 nan 8.150 nan 0.000 0.446 134 T N -0.043 114.541 114.554 0.050 0.000 2.788 134 T HA -0.119 4.224 4.350 -0.010 0.000 0.268 134 T C 1.809 176.545 174.700 0.060 0.000 1.044 134 T CA 1.405 63.539 62.100 0.056 0.000 1.139 134 T CB -0.347 68.560 68.868 0.066 0.000 0.867 134 T HN 0.351 nan 8.240 nan 0.000 0.454 135 L N 1.341 122.597 121.223 0.054 0.000 2.042 135 L HA -0.045 4.289 4.340 -0.010 0.000 0.210 135 L C 2.432 179.346 176.870 0.073 0.000 1.076 135 L CA 1.742 56.614 54.840 0.053 0.000 0.749 135 L CB -0.382 41.678 42.059 0.002 0.000 0.893 135 L HN 0.063 nan 8.230 nan 0.000 0.432 136 R N -0.684 119.846 120.500 0.051 0.000 2.092 136 R HA -0.063 4.270 4.340 -0.010 0.000 0.231 136 R C 2.255 178.623 176.300 0.113 0.000 1.119 136 R CA 1.109 57.250 56.100 0.069 0.000 0.970 136 R CB -0.599 29.715 30.300 0.023 0.000 0.864 136 R HN 0.539 nan 8.270 nan 0.000 0.440 137 A N 1.476 124.343 122.820 0.078 0.000 1.902 137 A HA -0.135 4.179 4.320 -0.010 0.000 0.217 137 A C 2.183 179.808 177.584 0.069 0.000 1.181 137 A CA 1.141 53.218 52.037 0.067 0.000 0.623 137 A CB -0.544 18.484 19.000 0.046 0.000 0.818 137 A HN 0.158 nan 8.150 nan 0.000 0.443 138 L N -2.299 118.969 121.223 0.076 0.000 2.017 138 L HA -0.221 4.113 4.340 -0.010 0.000 0.208 138 L C 2.601 179.512 176.870 0.068 0.000 1.073 138 L CA 2.056 56.933 54.840 0.061 0.000 0.745 138 L CB -0.876 41.223 42.059 0.067 0.000 0.894 138 L HN 0.572 nan 8.230 nan 0.000 0.432 139 Y N 1.035 121.343 120.300 0.013 0.000 2.053 139 Y HA -0.357 4.187 4.550 -0.010 0.000 0.277 139 Y C 2.616 178.523 175.900 0.012 0.000 1.159 139 Y CA 1.811 59.920 58.100 0.016 0.000 1.125 139 Y CB -0.317 38.152 38.460 0.014 0.000 0.969 139 Y HN 0.129 nan 8.280 nan 0.000 0.492 140 A N -0.190 122.709 122.820 0.132 0.000 2.032 140 A HA -0.189 4.125 4.320 -0.010 0.000 0.221 140 A C 2.075 179.634 177.584 -0.042 0.000 1.165 140 A CA 1.901 53.967 52.037 0.049 0.000 0.645 140 A CB -1.064 17.984 19.000 0.081 0.000 0.807 140 A HN 0.590 nan 8.150 nan 0.000 0.453 141 L N -2.043 119.151 121.223 -0.048 0.000 2.592 141 L HA 0.242 4.576 4.340 -0.010 0.000 0.227 141 L C 1.575 178.388 176.870 -0.096 0.000 1.127 141 L CA 0.584 55.390 54.840 -0.057 0.000 0.884 141 L CB 0.145 42.185 42.059 -0.032 0.000 1.065 141 L HN 0.578 nan 8.230 nan 0.000 0.457 142 G N -0.476 108.220 108.800 -0.173 0.000 2.175 142 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.182 142 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.182 142 G C 0.075 174.870 174.900 -0.175 0.000 1.003 142 G CA -0.356 44.625 45.100 -0.198 0.000 0.666 142 G HN -0.001 nan 8.290 nan 0.000 0.506 143 V N 1.685 121.511 119.914 -0.148 0.000 2.508 143 V HA 0.457 4.571 4.120 -0.010 0.000 0.281 143 V C 1.334 177.408 176.094 -0.032 0.000 1.041 143 V CA 0.017 62.277 62.300 -0.066 0.000 1.016 143 V CB 1.394 33.211 31.823 -0.010 0.000 0.984 143 V HN 0.290 nan 8.190 nan 0.000 0.478 144 R N 3.128 123.651 120.500 0.039 0.000 2.419 144 R HA 0.219 4.553 4.340 -0.010 0.000 0.235 144 R C -0.350 176.123 176.300 0.288 0.000 0.899 144 R CA 0.189 56.395 56.100 0.177 0.000 1.048 144 R CB 0.701 31.132 30.300 0.218 0.000 1.182 144 R HN 0.802 nan 8.270 nan 0.000 0.544 145 Y N -1.972 118.420 120.300 0.153 0.000 2.588 145 Y HA 0.714 5.257 4.550 -0.011 0.000 0.343 145 Y C -1.098 174.861 175.900 0.098 0.000 1.065 145 Y CA -1.922 56.227 58.100 0.081 0.000 1.038 145 Y CB 1.251 39.685 38.460 -0.043 0.000 1.297 145 Y HN -0.179 nan 8.280 nan 0.000 0.467 146 M N 2.784 122.626 119.600 0.403 0.000 2.263 146 M HA 0.467 4.941 4.480 -0.010 0.000 0.295 146 M C -1.454 175.032 176.300 0.311 0.000 1.028 146 M CA -0.490 55.008 55.300 0.329 0.000 0.921 146 M CB 2.035 34.761 32.600 0.209 0.000 1.601 146 M HN 0.897 nan 8.290 nan 0.000 0.440 147 T N 5.694 120.449 114.554 0.335 0.000 2.799 147 T HA 0.208 4.551 4.350 -0.010 0.000 0.296 147 T C 1.574 176.377 174.700 0.172 0.000 0.947 147 T CA -0.356 61.872 62.100 0.215 0.000 1.141 147 T CB 0.306 69.341 68.868 0.279 0.000 0.891 147 T HN 0.676 nan 8.240 nan 0.000 0.533 148 L N 2.281 123.580 121.223 0.128 0.000 2.127 148 L HA -0.005 4.329 4.340 -0.010 0.000 0.211 148 L C 1.758 178.625 176.870 -0.005 0.000 1.089 148 L CA 0.880 55.809 54.840 0.148 0.000 0.757 148 L CB -0.828 41.341 42.059 0.184 0.000 0.899 148 L HN 0.750 nan 8.230 nan 0.000 0.434 149 T N -5.271 109.294 114.554 0.018 0.000 2.901 149 T HA 0.306 4.650 4.350 -0.010 0.000 0.293 149 T C -0.109 174.643 174.700 0.086 0.000 1.084 149 T CA -0.809 61.296 62.100 0.009 0.000 1.008 149 T CB 2.669 71.505 68.868 -0.053 0.000 1.170 149 T HN 0.079 nan 8.240 nan 0.000 0.509 150 H N 0.923 119.996 119.070 0.005 0.000 3.505 150 H HA 0.376 4.926 4.556 -0.011 0.000 0.129 150 H C 1.030 176.300 175.328 -0.096 0.000 1.572 150 H CA -0.108 55.840 56.048 -0.166 0.000 1.611 150 H CB 0.648 30.428 29.762 0.030 0.000 0.783 150 H HN 0.762 nan 8.280 nan 0.000 0.769 151 N N -0.142 118.233 118.700 -0.542 0.000 2.457 151 N HA -0.061 4.673 4.740 -0.010 0.000 0.180 151 N C -0.764 174.717 175.510 -0.049 0.000 1.050 151 N CA 0.308 53.214 53.050 -0.240 0.000 0.906 151 N CB 0.324 38.695 38.487 -0.193 0.000 0.968 151 N HN 0.343 nan 8.380 nan 0.000 0.445 152 D N 0.122 120.502 120.400 -0.033 0.000 2.433 152 D HA 0.190 4.824 4.640 -0.010 0.000 0.236 152 D C -0.595 175.670 176.300 -0.059 0.000 1.026 152 D CA -0.604 53.377 54.000 -0.032 0.000 0.884 152 D CB 0.789 41.568 40.800 -0.036 0.000 1.384 152 D HN -0.070 nan 8.370 nan 0.000 0.477 153 N N 1.172 119.836 118.700 -0.061 0.000 2.232 153 N HA -0.062 4.672 4.740 -0.010 0.000 0.251 153 N C 0.241 175.669 175.510 -0.136 0.000 1.242 153 N CA 0.400 53.394 53.050 -0.093 0.000 0.837 153 N CB 0.167 38.616 38.487 -0.064 0.000 1.079 153 N HN 0.487 nan 8.380 nan 0.000 0.461 154 N N -0.685 117.873 118.700 -0.236 0.000 2.725 154 N HA 0.525 5.258 4.740 -0.010 0.000 0.312 154 N C 0.555 175.916 175.510 -0.249 0.000 1.295 154 N CA -0.548 52.327 53.050 -0.292 0.000 0.914 154 N CB 0.008 38.203 38.487 -0.485 0.000 1.177 154 N HN 0.327 nan 8.380 nan 0.000 0.601 155 A N -1.003 121.708 122.820 -0.182 0.000 2.070 155 A HA -0.068 4.246 4.320 -0.010 0.000 0.220 155 A C 0.688 178.348 177.584 0.127 0.000 1.159 155 A CA 1.254 53.295 52.037 0.006 0.000 0.656 155 A CB -0.937 18.130 19.000 0.113 0.000 0.800 155 A HN 0.813 nan 8.150 nan 0.000 0.453 156 W N -3.795 117.575 121.300 0.118 0.000 2.534 156 W HA 0.689 5.343 4.660 -0.011 0.000 0.339 156 W C -0.159 176.426 176.519 0.110 0.000 0.961 156 W CA 0.122 57.559 57.345 0.153 0.000 1.545 156 W CB -0.611 29.034 29.460 0.308 0.000 1.104 156 W HN 0.422 nan 8.180 nan 0.000 0.538 157 A N 1.352 124.099 122.820 -0.121 0.000 2.589 157 A HA 0.523 4.837 4.320 -0.010 0.000 0.296 157 A C -1.835 175.676 177.584 -0.123 0.000 1.062 157 A CA -0.378 51.610 52.037 -0.082 0.000 0.686 157 A CB 1.516 20.419 19.000 -0.161 0.000 1.282 157 A HN -0.050 nan 8.150 nan 0.000 0.404 158 D N 1.076 121.447 120.400 -0.047 0.000 2.168 158 D HA 0.541 5.174 4.640 -0.010 0.000 0.246 158 D C 0.066 176.342 176.300 -0.040 0.000 1.050 158 D CA 0.284 54.259 54.000 -0.041 0.000 0.857 158 D CB 1.930 42.723 40.800 -0.013 0.000 1.169 158 D HN 0.400 nan 8.370 nan 0.000 0.453 159 S N 0.559 116.235 115.700 -0.040 0.000 2.616 159 S HA 0.495 4.959 4.470 -0.010 0.000 0.277 159 S C 1.107 175.692 174.600 -0.024 0.000 1.234 159 S CA -0.377 57.807 58.200 -0.026 0.000 1.028 159 S CB 1.301 64.484 63.200 -0.027 0.000 0.988 159 S HN 0.428 nan 8.310 nan 0.000 0.522 160 A N 2.150 124.954 122.820 -0.027 0.000 2.014 160 A HA 0.054 4.368 4.320 -0.010 0.000 0.218 160 A C 1.650 179.196 177.584 -0.064 0.000 1.163 160 A CA 1.587 53.591 52.037 -0.056 0.000 0.652 160 A CB -0.837 18.110 19.000 -0.088 0.000 0.808 160 A HN 0.994 nan 8.150 nan 0.000 0.449 161 T N -2.824 111.710 114.554 -0.033 0.000 3.258 161 T HA 0.382 4.725 4.350 -0.010 0.000 0.263 161 T C -0.385 174.321 174.700 0.009 0.000 0.983 161 T CA -0.185 61.909 62.100 -0.011 0.000 0.907 161 T CB -0.009 68.881 68.868 0.037 0.000 1.096 161 T HN 0.204 nan 8.240 nan 0.000 0.556 162 D N 0.209 120.604 120.400 -0.007 0.000 2.559 162 D HA 0.336 4.970 4.640 -0.010 0.000 0.250 162 D C -0.641 175.653 176.300 -0.009 0.000 1.135 162 D CA -0.552 53.450 54.000 0.003 0.000 0.955 162 D CB 2.084 42.882 40.800 -0.004 0.000 1.442 162 D HN -0.040 nan 8.370 nan 0.000 0.471 163 E N 0.617 120.815 120.200 -0.003 0.000 2.392 163 E HA 0.300 4.643 4.350 -0.010 0.000 0.259 163 E C -1.984 174.609 176.600 -0.011 0.000 1.108 163 E CA -1.373 55.022 56.400 -0.009 0.000 0.916 163 E CB -0.061 29.637 29.700 -0.003 0.000 0.989 163 E HN 0.220 nan 8.360 nan 0.000 0.432 164 P HA -0.036 nan 4.420 nan 0.000 0.267 164 P C 0.182 177.480 177.300 -0.003 0.000 1.195 164 P CA 0.479 63.575 63.100 -0.007 0.000 0.773 164 P CB 0.598 32.295 31.700 -0.005 0.000 0.837 165 G N 0.173 108.974 108.800 0.001 0.000 2.574 165 G HA2 0.073 4.027 3.960 -0.010 0.000 0.158 165 G HA3 0.073 4.027 3.960 -0.010 0.000 0.158 165 G C 0.793 175.703 174.900 0.016 0.000 1.494 165 G CA 0.238 45.341 45.100 0.004 0.000 0.742 165 G HN 0.411 nan 8.290 nan 0.000 0.718 166 V N -1.081 118.849 119.914 0.026 0.000 3.406 166 V HA 0.516 4.630 4.120 -0.010 0.000 0.263 166 V C 1.566 177.686 176.094 0.042 0.000 1.172 166 V CA 0.950 63.278 62.300 0.046 0.000 1.140 166 V CB -0.256 31.615 31.823 0.079 0.000 0.784 166 V HN 1.821 nan 8.190 nan 0.000 0.467 167 G N -1.143 107.676 108.800 0.031 0.000 2.164 167 G HA2 0.318 4.271 3.960 -0.010 0.000 0.212 167 G HA3 0.318 4.271 3.960 -0.010 0.000 0.212 167 G C 0.828 175.747 174.900 0.032 0.000 1.031 167 G CA 0.215 45.330 45.100 0.026 0.000 0.730 167 G HN 1.965 nan 8.290 nan 0.000 0.501 168 G N -1.179 107.643 108.800 0.037 0.000 2.460 168 G HA2 0.116 4.070 3.960 -0.010 0.000 0.208 168 G HA3 0.116 4.070 3.960 -0.010 0.000 0.208 168 G C -0.225 174.720 174.900 0.074 0.000 1.185 168 G CA -0.215 44.912 45.100 0.045 0.000 1.262 168 G HN 1.129 nan 8.290 nan 0.000 0.522 169 L N 1.871 123.151 121.223 0.096 0.000 2.331 169 L HA 0.639 4.973 4.340 -0.010 0.000 0.275 169 L C 1.330 178.289 176.870 0.148 0.000 1.022 169 L CA -0.261 54.673 54.840 0.157 0.000 0.812 169 L CB 1.907 44.055 42.059 0.147 0.000 1.257 169 L HN 0.891 nan 8.230 nan 0.000 0.435 170 S N 1.384 117.211 115.700 0.212 0.000 2.652 170 S HA 0.377 4.841 4.470 -0.010 0.000 0.267 170 S C 1.198 175.888 174.600 0.150 0.000 1.201 170 S CA -0.028 58.281 58.200 0.182 0.000 0.996 170 S CB 1.226 64.564 63.200 0.230 0.000 1.054 170 S HN 0.691 nan 8.310 nan 0.000 0.561 171 A N 0.346 123.242 122.820 0.127 0.000 1.908 171 A HA -0.025 4.289 4.320 -0.010 0.000 0.218 171 A C 1.935 179.576 177.584 0.095 0.000 1.181 171 A CA 1.766 53.858 52.037 0.092 0.000 0.627 171 A CB -1.279 17.770 19.000 0.082 0.000 0.818 171 A HN 0.918 nan 8.150 nan 0.000 0.445 172 F N 0.944 120.896 119.950 0.003 0.000 2.186 172 F HA 0.028 4.549 4.527 -0.010 0.000 0.299 172 F C 2.290 177.981 175.800 -0.182 0.000 1.090 172 F CA 1.323 59.274 58.000 -0.082 0.000 1.307 172 F CB -0.449 38.509 39.000 -0.071 0.000 1.019 172 F HN 0.225 nan 8.300 nan 0.000 0.489 173 G N 0.428 109.251 108.800 0.038 0.000 2.442 173 G HA2 -0.253 3.700 3.960 -0.010 0.000 0.219 173 G HA3 -0.253 3.700 3.960 -0.010 0.000 0.219 173 G C 1.794 176.611 174.900 -0.138 0.000 1.141 173 G CA 0.697 45.807 45.100 0.018 0.000 0.763 173 G HN 0.304 nan 8.290 nan 0.000 0.554 174 R N 0.040 120.493 120.500 -0.079 0.000 2.096 174 R HA -0.056 4.277 4.340 -0.010 0.000 0.235 174 R C 2.440 178.620 176.300 -0.199 0.000 1.127 174 R CA 1.375 57.416 56.100 -0.099 0.000 0.968 174 R CB -0.247 30.026 30.300 -0.044 0.000 0.861 174 R HN 0.395 nan 8.270 nan 0.000 0.440 175 E N 0.672 120.692 120.200 -0.301 0.000 2.110 175 E HA -0.122 4.221 4.350 -0.010 0.000 0.193 175 E C 1.846 178.140 176.600 -0.509 0.000 0.988 175 E CA 0.927 57.099 56.400 -0.380 0.000 0.804 175 E CB 0.037 29.466 29.700 -0.451 0.000 0.745 175 E HN 0.032 nan 8.360 nan 0.000 0.458 176 V N -0.312 119.166 119.914 -0.728 0.000 2.295 176 V HA -0.253 3.861 4.120 -0.010 0.000 0.246 176 V C 2.327 178.210 176.094 -0.353 0.000 1.049 176 V CA 1.581 63.471 62.300 -0.685 0.000 1.024 176 V CB -0.440 30.752 31.823 -1.052 0.000 0.648 176 V HN 0.197 nan 8.190 nan 0.000 0.447 177 V N -0.241 119.524 119.914 -0.248 0.000 2.255 177 V HA -0.297 3.817 4.120 -0.010 0.000 0.247 177 V C 2.594 178.610 176.094 -0.129 0.000 1.051 177 V CA 2.201 64.422 62.300 -0.132 0.000 1.018 177 V CB -0.806 30.972 31.823 -0.075 0.000 0.641 177 V HN 0.463 nan 8.190 nan 0.000 0.445 178 R N -0.270 120.142 120.500 -0.147 0.000 2.133 178 R HA -0.228 4.106 4.340 -0.010 0.000 0.245 178 R C 2.336 178.554 176.300 -0.136 0.000 1.137 178 R CA 1.956 57.978 56.100 -0.130 0.000 0.947 178 R CB -0.377 29.845 30.300 -0.130 0.000 0.865 178 R HN 0.512 nan 8.270 nan 0.000 0.437 179 E N 0.200 120.296 120.200 -0.173 0.000 2.107 179 E HA -0.105 4.239 4.350 -0.010 0.000 0.191 179 E C 2.038 178.546 176.600 -0.152 0.000 0.982 179 E CA 0.995 57.296 56.400 -0.164 0.000 0.809 179 E CB -0.133 29.456 29.700 -0.185 0.000 0.756 179 E HN 0.395 nan 8.360 nan 0.000 0.459 180 M N 0.572 120.090 119.600 -0.136 0.000 2.082 180 M HA -0.224 4.250 4.480 -0.010 0.000 0.258 180 M C 1.917 178.162 176.300 -0.092 0.000 1.069 180 M CA 1.573 56.819 55.300 -0.090 0.000 1.102 180 M CB -0.589 31.985 32.600 -0.045 0.000 1.336 180 M HN 0.126 nan 8.290 nan 0.000 0.404 181 N N -0.317 118.332 118.700 -0.085 0.000 2.069 181 N HA -0.195 4.538 4.740 -0.010 0.000 0.191 181 N C 1.844 177.297 175.510 -0.094 0.000 1.031 181 N CA 1.101 54.108 53.050 -0.071 0.000 0.852 181 N CB -0.226 38.224 38.487 -0.062 0.000 1.018 181 N HN 0.309 nan 8.380 nan 0.000 0.423 182 R N 1.305 121.736 120.500 -0.115 0.000 2.092 182 R HA -0.087 4.247 4.340 -0.010 0.000 0.231 182 R C 1.463 177.648 176.300 -0.191 0.000 1.119 182 R CA 1.120 57.145 56.100 -0.124 0.000 0.970 182 R CB 0.133 30.365 30.300 -0.112 0.000 0.864 182 R HN 0.195 nan 8.270 nan 0.000 0.440 183 E N -0.593 119.439 120.200 -0.280 0.000 2.150 183 E HA -0.055 4.289 4.350 -0.010 0.000 0.193 183 E C 1.119 177.312 176.600 -0.677 0.000 0.985 183 E CA 1.252 57.306 56.400 -0.577 0.000 0.814 183 E CB 0.059 29.363 29.700 -0.659 0.000 0.752 183 E HN 0.643 nan 8.360 nan 0.000 0.466 184 G N 1.269 109.890 108.800 -0.298 0.000 2.131 184 G HA2 -0.263 3.690 3.960 -0.010 0.000 0.201 184 G HA3 -0.263 3.690 3.960 -0.010 0.000 0.201 184 G C 0.117 175.089 174.900 0.120 0.000 1.000 184 G CA 0.346 45.407 45.100 -0.065 0.000 0.680 184 G HN 0.223 nan 8.290 nan 0.000 0.514 185 M N 1.324 120.965 119.600 0.070 0.000 2.157 185 M HA 0.590 5.064 4.480 -0.010 0.000 0.354 185 M C 0.584 176.963 176.300 0.132 0.000 1.170 185 M CA -0.723 54.705 55.300 0.213 0.000 1.060 185 M CB 0.561 33.300 32.600 0.231 0.000 1.615 185 M HN 0.131 nan 8.290 nan 0.000 0.460 186 L N 5.148 126.469 121.223 0.164 0.000 2.499 186 L HA 0.090 4.424 4.340 -0.010 0.000 0.273 186 L C -0.371 176.541 176.870 0.071 0.000 1.195 186 L CA -0.475 54.422 54.840 0.094 0.000 0.882 186 L CB 0.432 42.539 42.059 0.079 0.000 1.133 186 L HN 0.424 nan 8.230 nan 0.000 0.483 187 V N 2.872 122.786 119.914 0.000 0.000 2.415 187 V HA 0.009 4.122 4.120 -0.010 0.000 0.267 187 V C 0.137 176.152 176.094 -0.133 0.000 1.042 187 V CA -0.101 62.180 62.300 -0.032 0.000 1.000 187 V CB 0.942 32.736 31.823 -0.047 0.000 1.015 187 V HN 0.630 nan 8.190 nan 0.000 0.478 188 D N 4.769 125.100 120.400 -0.116 0.000 2.274 188 D HA 0.333 4.967 4.640 -0.010 0.000 0.239 188 D C 0.450 176.587 176.300 -0.271 0.000 1.104 188 D CA -0.246 53.594 54.000 -0.267 0.000 0.840 188 D CB 1.417 42.032 40.800 -0.308 0.000 1.100 188 D HN 0.414 nan 8.370 nan 0.000 0.477 189 L N 2.088 122.974 121.223 -0.562 0.000 2.728 189 L HA 0.217 4.550 4.340 -0.010 0.000 0.238 189 L C 0.863 177.510 176.870 -0.371 0.000 1.143 189 L CA -0.308 54.179 54.840 -0.589 0.000 0.937 189 L CB 0.089 41.559 42.059 -0.981 0.000 1.225 189 L HN 0.215 nan 8.230 nan 0.000 0.507 190 S N -0.589 114.964 115.700 -0.245 0.000 2.569 190 S HA 0.016 4.480 4.470 -0.010 0.000 0.274 190 S C 0.984 175.555 174.600 -0.049 0.000 1.353 190 S CA -0.072 58.045 58.200 -0.139 0.000 1.023 190 S CB 0.159 63.152 63.200 -0.345 0.000 0.876 190 S HN 0.465 nan 8.310 nan 0.000 0.540 191 H N -2.830 116.128 119.070 -0.188 0.000 4.724 191 H HA -0.195 4.354 4.556 -0.011 0.000 0.121 191 H C 0.505 175.774 175.328 -0.098 0.000 0.690 191 H CA 1.430 57.389 56.048 -0.149 0.000 1.226 191 H CB -2.076 27.620 29.762 -0.110 0.000 0.763 191 H HN 0.566 nan 8.280 nan 0.000 0.515 192 V N -0.529 119.403 119.914 0.030 0.000 3.083 192 V HA 0.792 4.906 4.120 -0.010 0.000 0.306 192 V C 1.010 177.105 176.094 0.001 0.000 1.077 192 V CA -0.120 62.186 62.300 0.010 0.000 1.073 192 V CB 1.567 33.389 31.823 -0.003 0.000 1.081 192 V HN 0.442 nan 8.190 nan 0.000 0.474 193 A N 2.551 125.368 122.820 -0.005 0.000 2.425 193 A HA 0.643 4.957 4.320 -0.010 0.000 0.242 193 A C 1.655 179.246 177.584 0.013 0.000 1.077 193 A CA 0.192 52.224 52.037 -0.008 0.000 0.781 193 A CB 0.134 19.127 19.000 -0.013 0.000 1.020 193 A HN 2.067 nan 8.150 nan 0.000 0.494 194 A N 1.078 123.904 122.820 0.009 0.000 1.986 194 A HA -0.138 4.176 4.320 -0.010 0.000 0.220 194 A C 2.220 179.819 177.584 0.025 0.000 1.171 194 A CA 2.708 54.759 52.037 0.024 0.000 0.640 194 A CB -1.472 17.531 19.000 0.006 0.000 0.811 194 A HN 1.410 nan 8.150 nan 0.000 0.451 195 T N -2.871 111.692 114.554 0.015 0.000 2.746 195 T HA -0.153 4.191 4.350 -0.010 0.000 0.267 195 T C 1.804 176.520 174.700 0.027 0.000 1.039 195 T CA 2.043 64.154 62.100 0.018 0.000 1.142 195 T CB -1.137 67.739 68.868 0.013 0.000 0.866 195 T HN 0.377 nan 8.240 nan 0.000 0.444 196 T N 2.332 116.903 114.554 0.028 0.000 2.746 196 T HA 0.047 4.391 4.350 -0.010 0.000 0.267 196 T C 2.077 176.795 174.700 0.031 0.000 1.039 196 T CA 1.509 63.630 62.100 0.034 0.000 1.142 196 T CB -0.478 68.407 68.868 0.028 0.000 0.866 196 T HN 0.353 nan 8.240 nan 0.000 0.444 197 M N 0.743 120.366 119.600 0.039 0.000 2.082 197 M HA -0.130 4.344 4.480 -0.010 0.000 0.258 197 M C 2.557 178.888 176.300 0.052 0.000 1.069 197 M CA 1.790 57.125 55.300 0.058 0.000 1.102 197 M CB -0.450 32.239 32.600 0.149 0.000 1.336 197 M HN 0.117 nan 8.290 nan 0.000 0.404 198 R N 0.095 120.622 120.500 0.046 0.000 2.092 198 R HA -0.104 4.230 4.340 -0.010 0.000 0.231 198 R C 1.710 178.025 176.300 0.025 0.000 1.119 198 R CA 1.190 57.310 56.100 0.034 0.000 0.970 198 R CB -0.334 29.982 30.300 0.027 0.000 0.864 198 R HN 0.345 nan 8.270 nan 0.000 0.440 199 D N 0.479 120.895 120.400 0.027 0.000 2.178 199 D HA -0.069 4.565 4.640 -0.010 0.000 0.202 199 D C 1.709 178.020 176.300 0.018 0.000 0.974 199 D CA 1.308 55.322 54.000 0.025 0.000 0.841 199 D CB -0.066 40.757 40.800 0.037 0.000 0.953 199 D HN 0.248 nan 8.370 nan 0.000 0.478 200 A N 0.404 123.234 122.820 0.016 0.000 1.898 200 A HA -0.024 4.289 4.320 -0.010 0.000 0.214 200 A C 2.317 179.896 177.584 -0.008 0.000 1.183 200 A CA 0.495 52.533 52.037 0.001 0.000 0.622 200 A CB -0.664 18.328 19.000 -0.013 0.000 0.824 200 A HN 0.167 nan 8.150 nan 0.000 0.444 201 L N -0.203 121.020 121.223 -0.000 0.000 2.079 201 L HA -0.244 4.089 4.340 -0.010 0.000 0.210 201 L C 2.060 178.931 176.870 0.001 0.000 1.081 201 L CA 1.547 56.390 54.840 0.005 0.000 0.752 201 L CB -0.653 41.420 42.059 0.022 0.000 0.896 201 L HN 0.307 nan 8.230 nan 0.000 0.433 202 D N -0.743 119.659 120.400 0.002 0.000 2.097 202 D HA -0.144 4.490 4.640 -0.010 0.000 0.195 202 D C 2.205 178.501 176.300 -0.007 0.000 0.989 202 D CA 1.772 55.772 54.000 -0.001 0.000 0.827 202 D CB -0.215 40.587 40.800 0.003 0.000 0.966 202 D HN 0.264 nan 8.370 nan 0.000 0.456 203 T N -0.450 114.098 114.554 -0.010 0.000 2.896 203 T HA -0.033 4.311 4.350 -0.010 0.000 0.263 203 T C 1.188 175.872 174.700 -0.026 0.000 1.050 203 T CA 0.390 62.478 62.100 -0.020 0.000 1.140 203 T CB -0.011 68.842 68.868 -0.026 0.000 0.877 203 T HN -0.032 nan 8.240 nan 0.000 0.457 204 S N 1.921 117.607 115.700 -0.023 0.000 2.528 204 S HA 0.195 4.658 4.470 -0.010 0.000 0.277 204 S C 1.245 175.833 174.600 -0.020 0.000 1.297 204 S CA -0.455 57.729 58.200 -0.027 0.000 1.052 204 S CB 0.693 63.877 63.200 -0.026 0.000 0.917 204 S HN 0.494 nan 8.310 nan 0.000 0.492 205 T N 1.935 116.476 114.554 -0.023 0.000 3.105 205 T HA 0.556 4.900 4.350 -0.010 0.000 0.253 205 T C 0.307 175.001 174.700 -0.010 0.000 1.047 205 T CA -0.034 62.057 62.100 -0.016 0.000 0.944 205 T CB 0.124 68.980 68.868 -0.020 0.000 1.016 205 T HN 0.630 nan 8.240 nan 0.000 0.544 206 A N 1.821 124.635 122.820 -0.010 0.000 2.354 206 A HA 0.812 5.126 4.320 -0.010 0.000 0.321 206 A C -2.969 174.617 177.584 0.004 0.000 1.125 206 A CA -2.397 49.640 52.037 -0.001 0.000 0.799 206 A CB 0.887 19.886 19.000 -0.002 0.000 1.293 206 A HN 0.103 nan 8.150 nan 0.000 0.452 207 P HA 0.222 nan 4.420 nan 0.000 0.266 207 P C -0.094 177.208 177.300 0.003 0.000 1.195 207 P CA 0.171 63.286 63.100 0.025 0.000 0.768 207 P CB 0.549 32.276 31.700 0.045 0.000 0.838 208 V N 2.305 122.214 119.914 -0.008 0.000 3.093 208 V HA 0.744 4.858 4.120 -0.010 0.000 0.320 208 V C -0.049 176.002 176.094 -0.072 0.000 1.093 208 V CA -0.855 61.405 62.300 -0.067 0.000 1.016 208 V CB 1.495 33.249 31.823 -0.114 0.000 1.096 208 V HN 0.492 nan 8.190 nan 0.000 0.452 209 I N -1.418 119.040 120.570 -0.186 0.000 3.002 209 I HA 0.724 4.888 4.170 -0.010 0.000 0.310 209 I C -1.490 174.411 176.117 -0.360 0.000 1.087 209 I CA -0.878 60.325 61.300 -0.161 0.000 1.017 209 I CB 2.428 40.287 38.000 -0.234 0.000 1.226 209 I HN 0.522 nan 8.210 nan 0.000 0.443 210 F N 1.931 121.798 119.950 -0.139 0.000 2.403 210 F HA 0.344 4.865 4.527 -0.011 0.000 0.355 210 F C 1.410 177.104 175.800 -0.175 0.000 1.119 210 F CA -0.551 57.355 58.000 -0.155 0.000 1.007 210 F CB 1.902 40.833 39.000 -0.114 0.000 1.194 210 F HN 0.644 nan 8.300 nan 0.000 0.443 211 S N 0.983 116.611 115.700 -0.119 0.000 2.461 211 S HA -0.077 4.387 4.470 -0.010 0.000 0.228 211 S C 0.388 175.092 174.600 0.173 0.000 1.005 211 S CA 0.937 59.080 58.200 -0.094 0.000 0.942 211 S CB -0.460 62.575 63.200 -0.274 0.000 0.776 211 S HN 0.707 nan 8.310 nan 0.000 0.514 212 H N -1.045 117.971 119.070 -0.090 0.000 2.826 212 H HA 0.619 5.168 4.556 -0.010 0.000 0.255 212 H C -1.579 173.713 175.328 -0.061 0.000 1.427 212 H CA -0.753 55.243 56.048 -0.086 0.000 1.521 212 H CB -0.544 29.143 29.762 -0.124 0.000 1.934 212 H HN 0.075 nan 8.280 nan 0.000 0.644 213 S N 1.016 116.672 115.700 -0.073 0.000 2.548 213 S HA 0.641 5.105 4.470 -0.010 0.000 0.276 213 S C -0.129 174.425 174.600 -0.077 0.000 1.129 213 S CA -0.442 57.689 58.200 -0.114 0.000 0.931 213 S CB 2.505 65.666 63.200 -0.065 0.000 1.068 213 S HN 0.554 nan 8.310 nan 0.000 0.480 214 S N 1.138 116.788 115.700 -0.082 0.000 2.589 214 S HA 0.609 5.072 4.470 -0.010 0.000 0.272 214 S C -0.058 174.580 174.600 0.064 0.000 1.096 214 S CA -0.675 57.508 58.200 -0.029 0.000 0.985 214 S CB 0.825 63.880 63.200 -0.242 0.000 1.278 214 S HN 0.629 nan 8.310 nan 0.000 0.528 215 S N -0.242 115.677 115.700 0.365 0.000 2.433 215 S HA 0.391 4.855 4.470 -0.010 0.000 0.310 215 S C 0.583 175.261 174.600 0.130 0.000 1.097 215 S CA -0.639 57.700 58.200 0.232 0.000 1.103 215 S CB 0.869 64.206 63.200 0.229 0.000 0.992 215 S HN 0.572 nan 8.310 nan 0.000 0.469 216 R N 3.782 124.301 120.500 0.032 0.000 2.119 216 R HA 0.129 4.463 4.340 -0.010 0.000 0.222 216 R C 2.233 178.512 176.300 -0.035 0.000 1.088 216 R CA 1.547 57.651 56.100 0.006 0.000 0.984 216 R CB -0.483 29.803 30.300 -0.022 0.000 0.884 216 R HN 0.767 nan 8.270 nan 0.000 0.447 217 A N -0.132 122.641 122.820 -0.079 0.000 1.933 217 A HA -0.104 4.210 4.320 -0.010 0.000 0.218 217 A C 2.124 179.542 177.584 -0.275 0.000 1.175 217 A CA 1.592 53.524 52.037 -0.174 0.000 0.628 217 A CB -0.415 18.454 19.000 -0.217 0.000 0.814 217 A HN 0.196 nan 8.150 nan 0.000 0.444 218 V N -2.296 117.410 119.914 -0.346 0.000 2.453 218 V HA -0.085 4.029 4.120 -0.010 0.000 0.247 218 V C 1.145 177.120 176.094 -0.198 0.000 1.048 218 V CA 1.346 63.403 62.300 -0.405 0.000 1.049 218 V CB -0.438 30.912 31.823 -0.788 0.000 0.672 218 V HN 0.646 nan 8.190 nan 0.000 0.457 219 C N 0.976 120.255 119.300 -0.034 0.000 2.781 219 C HA 0.388 4.842 4.460 -0.010 0.000 0.348 219 C C -0.532 174.520 174.990 0.102 0.000 1.051 219 C CA -1.267 57.807 59.018 0.093 0.000 1.347 219 C CB -0.123 27.767 27.740 0.251 0.000 1.846 219 C HN 0.505 nan 8.230 nan 0.000 0.473 220 D N 3.734 124.169 120.400 0.058 0.000 2.357 220 D HA 0.248 4.882 4.640 -0.010 0.000 0.265 220 D C -0.273 176.078 176.300 0.086 0.000 1.334 220 D CA 1.182 55.206 54.000 0.039 0.000 0.984 220 D CB -0.075 40.727 40.800 0.004 0.000 1.077 220 D HN 0.811 nan 8.370 nan 0.000 0.514 221 H N 2.397 121.447 119.070 -0.035 0.000 3.029 221 H HA 0.314 4.864 4.556 -0.010 0.000 0.358 221 H C -2.152 173.089 175.328 -0.145 0.000 1.129 221 H CA -1.481 54.524 56.048 -0.071 0.000 1.230 221 H CB 2.142 31.872 29.762 -0.052 0.000 1.827 221 H HN 0.066 nan 8.280 nan 0.000 0.530 222 P HA -0.089 nan 4.420 nan 0.000 0.234 222 P C 1.121 178.326 177.300 -0.158 0.000 1.167 222 P CA 0.579 63.553 63.100 -0.211 0.000 0.763 222 P CB 0.328 31.882 31.700 -0.243 0.000 0.835 223 R N -0.606 119.828 120.500 -0.111 0.000 2.236 223 R HA 0.096 4.430 4.340 -0.010 0.000 0.208 223 R C 0.682 176.762 176.300 -0.367 0.000 1.036 223 R CA 0.378 56.213 56.100 -0.442 0.000 1.001 223 R CB -0.523 29.020 30.300 -1.260 0.000 0.896 223 R HN 0.309 nan 8.270 nan 0.000 0.464 224 N N 0.528 119.100 118.700 -0.213 0.000 2.408 224 N HA 0.209 4.943 4.740 -0.010 0.000 0.260 224 N C 0.049 175.491 175.510 -0.114 0.000 1.242 224 N CA -0.193 52.779 53.050 -0.130 0.000 0.959 224 N CB 0.906 39.379 38.487 -0.023 0.000 1.201 224 N HN -0.086 nan 8.380 nan 0.000 0.511 225 I N 1.408 121.895 120.570 -0.138 0.000 2.354 225 I HA 0.307 4.471 4.170 -0.010 0.000 0.292 225 I C -2.171 173.880 176.117 -0.110 0.000 0.989 225 I CA -2.036 59.147 61.300 -0.196 0.000 1.188 225 I CB 1.746 39.461 38.000 -0.476 0.000 1.342 225 I HN 0.191 nan 8.210 nan 0.000 0.457 226 P HA 0.105 nan 4.420 nan 0.000 0.272 226 P C -0.165 177.113 177.300 -0.036 0.000 1.223 226 P CA -0.196 62.881 63.100 -0.039 0.000 0.784 226 P CB 0.780 32.465 31.700 -0.026 0.000 0.923 227 D N 0.933 121.333 120.400 0.001 0.000 2.149 227 D HA -0.196 4.438 4.640 -0.010 0.000 0.198 227 D C 1.467 177.755 176.300 -0.020 0.000 0.990 227 D CA 1.390 55.395 54.000 0.009 0.000 0.839 227 D CB -0.508 40.323 40.800 0.052 0.000 0.948 227 D HN 0.585 nan 8.370 nan 0.000 0.460 228 D N 0.628 121.019 120.400 -0.015 0.000 2.178 228 D HA -0.130 4.504 4.640 -0.010 0.000 0.201 228 D C 1.954 178.244 176.300 -0.018 0.000 0.980 228 D CA 0.804 54.795 54.000 -0.016 0.000 0.842 228 D CB -0.207 40.587 40.800 -0.009 0.000 0.948 228 D HN 0.122 nan 8.370 nan 0.000 0.472 229 V N 1.178 121.080 119.914 -0.020 0.000 2.407 229 V HA -0.156 3.957 4.120 -0.010 0.000 0.245 229 V C 2.867 178.937 176.094 -0.041 0.000 1.041 229 V CA 0.790 63.086 62.300 -0.006 0.000 1.040 229 V CB -0.476 31.363 31.823 0.027 0.000 0.671 229 V HN 0.190 nan 8.190 nan 0.000 0.455 230 L N -0.155 121.010 121.223 -0.096 0.000 2.079 230 L HA -0.242 4.091 4.340 -0.010 0.000 0.210 230 L C 2.544 179.359 176.870 -0.090 0.000 1.081 230 L CA 1.771 56.544 54.840 -0.112 0.000 0.752 230 L CB -0.644 41.349 42.059 -0.110 0.000 0.896 230 L HN 0.395 nan 8.230 nan 0.000 0.433 231 E N -0.032 120.124 120.200 -0.073 0.000 2.160 231 E HA -0.205 4.138 4.350 -0.010 0.000 0.195 231 E C 2.116 178.669 176.600 -0.079 0.000 0.991 231 E CA 0.921 57.277 56.400 -0.073 0.000 0.810 231 E CB 0.034 29.703 29.700 -0.052 0.000 0.742 231 E HN 0.446 nan 8.360 nan 0.000 0.466 232 R N 0.075 120.540 120.500 -0.060 0.000 2.313 232 R HA 0.069 4.403 4.340 -0.010 0.000 0.199 232 R C 2.046 178.296 176.300 -0.084 0.000 0.958 232 R CA 0.096 56.163 56.100 -0.054 0.000 1.047 232 R CB 0.065 30.355 30.300 -0.017 0.000 0.955 232 R HN 0.182 nan 8.270 nan 0.000 0.481 233 L N 0.045 121.192 121.223 -0.126 0.000 2.093 233 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 233 L C 2.548 179.150 176.870 -0.446 0.000 1.085 233 L CA 1.129 55.860 54.840 -0.182 0.000 0.755 233 L CB -0.360 41.621 42.059 -0.129 0.000 0.904 233 L HN 0.213 nan 8.230 nan 0.000 0.435 234 S N -0.184 115.163 115.700 -0.589 0.000 2.370 234 S HA -0.207 4.257 4.470 -0.010 0.000 0.226 234 S C 2.067 176.530 174.600 -0.228 0.000 1.033 234 S CA 1.410 59.220 58.200 -0.651 0.000 1.011 234 S CB -0.031 62.974 63.200 -0.324 0.000 0.852 234 S HN 0.454 nan 8.310 nan 0.000 0.457 235 A N 1.959 124.697 122.820 -0.137 0.000 1.929 235 A HA -0.027 4.287 4.320 -0.010 0.000 0.216 235 A C 2.113 179.678 177.584 -0.032 0.000 1.176 235 A CA 1.444 53.448 52.037 -0.056 0.000 0.628 235 A CB -0.884 18.090 19.000 -0.043 0.000 0.816 235 A HN 0.757 nan 8.150 nan 0.000 0.444 236 N N -0.551 118.123 118.700 -0.043 0.000 2.270 236 N HA -0.013 4.720 4.740 -0.010 0.000 0.181 236 N C 1.280 176.806 175.510 0.027 0.000 1.016 236 N CA 1.807 54.853 53.050 -0.007 0.000 0.870 236 N CB -0.049 38.437 38.487 -0.001 0.000 0.979 236 N HN 0.621 nan 8.380 nan 0.000 0.431 237 G N -0.548 108.282 108.800 0.049 0.000 2.176 237 G HA2 -0.182 3.771 3.960 -0.010 0.000 0.232 237 G HA3 -0.182 3.771 3.960 -0.010 0.000 0.232 237 G C 0.428 175.465 174.900 0.229 0.000 0.986 237 G CA 0.433 45.639 45.100 0.177 0.000 0.643 237 G HN 0.737 nan 8.290 nan 0.000 0.522 238 G N -0.206 108.698 108.800 0.172 0.000 2.494 238 G HA2 0.808 4.761 3.960 -0.010 0.000 0.270 238 G HA3 0.808 4.761 3.960 -0.010 0.000 0.270 238 G C 0.159 175.212 174.900 0.255 0.000 1.423 238 G CA 0.137 45.332 45.100 0.159 0.000 1.055 238 G HN 1.466 nan 8.290 nan 0.000 0.536 239 M N -2.353 117.361 119.600 0.190 0.000 2.534 239 M HA 0.697 5.171 4.480 -0.010 0.000 0.280 239 M C -1.301 175.122 176.300 0.204 0.000 1.217 239 M CA -1.076 54.336 55.300 0.186 0.000 0.893 239 M CB 2.224 34.886 32.600 0.103 0.000 1.730 239 M HN 0.745 nan 8.290 nan 0.000 0.483 240 A N 3.840 126.753 122.820 0.155 0.000 2.287 240 A HA 0.838 5.152 4.320 -0.010 0.000 0.317 240 A C -0.828 176.808 177.584 0.086 0.000 1.220 240 A CA -0.764 51.338 52.037 0.109 0.000 0.835 240 A CB 0.836 19.766 19.000 -0.116 0.000 1.180 240 A HN 0.962 nan 8.150 nan 0.000 0.500 241 M N 3.762 123.416 119.600 0.090 0.000 2.047 241 M HA 0.256 4.730 4.480 -0.010 0.000 0.342 241 M C -0.158 176.177 176.300 0.057 0.000 1.058 241 M CA -0.588 54.753 55.300 0.069 0.000 0.991 241 M CB 1.402 34.027 32.600 0.043 0.000 1.474 241 M HN 0.451 nan 8.290 nan 0.000 0.419 242 V N 3.320 123.279 119.914 0.075 0.000 2.740 242 V HA 0.136 4.249 4.120 -0.010 0.000 0.303 242 V C 0.312 176.421 176.094 0.024 0.000 1.054 242 V CA 0.807 63.152 62.300 0.076 0.000 1.106 242 V CB 1.517 33.432 31.823 0.153 0.000 0.957 242 V HN 0.914 nan 8.190 nan 0.000 0.486 243 T N 5.629 120.184 114.554 0.003 0.000 2.936 243 T HA 0.493 4.837 4.350 -0.010 0.000 0.282 243 T C 0.271 175.024 174.700 0.087 0.000 1.003 243 T CA -0.417 61.645 62.100 -0.064 0.000 1.005 243 T CB 0.840 69.713 68.868 0.009 0.000 1.097 243 T HN 0.521 nan 8.240 nan 0.000 0.532 244 F N 0.781 120.646 119.950 -0.141 0.000 2.721 244 F HA 0.307 4.827 4.527 -0.011 0.000 0.301 244 F C 1.059 176.730 175.800 -0.215 0.000 1.096 244 F CA -0.797 57.085 58.000 -0.197 0.000 1.308 244 F CB -0.732 38.098 39.000 -0.283 0.000 1.086 244 F HN 0.168 nan 8.300 nan 0.000 0.587 245 V N 4.640 124.505 119.914 -0.082 0.000 2.536 245 V HA -0.122 3.991 4.120 -0.010 0.000 0.287 245 V C -1.159 174.795 176.094 -0.233 0.000 0.979 245 V CA -0.247 61.895 62.300 -0.263 0.000 1.161 245 V CB 0.045 31.469 31.823 -0.664 0.000 0.915 245 V HN 0.023 nan 8.190 nan 0.000 0.467 246 P HA -0.181 nan 4.420 nan 0.000 0.216 246 P C 1.484 178.720 177.300 -0.107 0.000 1.153 246 P CA 1.278 64.314 63.100 -0.106 0.000 0.858 246 P CB 0.072 31.717 31.700 -0.091 0.000 0.789 247 K N -1.179 119.118 120.400 -0.171 0.000 2.555 247 K HA -0.008 4.306 4.320 -0.010 0.000 0.193 247 K C 1.331 177.908 176.600 -0.038 0.000 1.032 247 K CA 0.915 57.145 56.287 -0.094 0.000 1.004 247 K CB -0.768 31.686 32.500 -0.076 0.000 0.804 247 K HN 0.210 nan 8.250 nan 0.000 0.496 248 F N 0.385 120.216 119.950 -0.197 0.000 2.559 248 F HA -0.003 4.517 4.527 -0.011 0.000 0.286 248 F C 2.016 177.734 175.800 -0.137 0.000 1.108 248 F CA -0.271 57.566 58.000 -0.272 0.000 1.436 248 F CB 0.588 39.404 39.000 -0.307 0.000 1.130 248 F HN -0.056 nan 8.300 nan 0.000 0.584 249 V N -1.627 118.307 119.914 0.032 0.000 3.431 249 V HA 0.215 4.328 4.120 -0.010 0.000 0.253 249 V C 0.116 176.316 176.094 0.175 0.000 1.184 249 V CA 0.186 62.473 62.300 -0.022 0.000 1.104 249 V CB 0.030 31.719 31.823 -0.224 0.000 0.799 249 V HN 0.125 nan 8.190 nan 0.000 0.462 250 L N 1.266 122.543 121.223 0.090 0.000 2.287 250 L HA 0.547 4.881 4.340 -0.010 0.000 0.287 250 L C 1.205 178.128 176.870 0.088 0.000 1.022 250 L CA 0.019 54.906 54.840 0.079 0.000 0.814 250 L CB 1.650 43.720 42.059 0.018 0.000 1.217 250 L HN 0.197 nan 8.230 nan 0.000 0.420 251 Q N 4.415 124.267 119.800 0.087 0.000 2.077 251 Q HA -0.207 4.126 4.340 -0.010 0.000 0.206 251 Q C 1.802 177.856 176.000 0.091 0.000 0.989 251 Q CA 2.647 58.500 55.803 0.085 0.000 0.853 251 Q CB -0.164 28.608 28.738 0.057 0.000 0.907 251 Q HN 0.889 nan 8.270 nan 0.000 0.418 252 A N 0.010 122.873 122.820 0.071 0.000 1.940 252 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 252 A C 2.258 179.917 177.584 0.125 0.000 1.176 252 A CA 2.117 54.205 52.037 0.085 0.000 0.631 252 A CB -1.134 17.891 19.000 0.042 0.000 0.814 252 A HN 0.544 nan 8.150 nan 0.000 0.446 253 A N -0.724 122.143 122.820 0.078 0.000 1.897 253 A HA 0.079 4.393 4.320 -0.010 0.000 0.215 253 A C 2.209 179.913 177.584 0.199 0.000 1.181 253 A CA 1.524 53.612 52.037 0.085 0.000 0.620 253 A CB -0.858 18.127 19.000 -0.025 0.000 0.821 253 A HN 0.364 nan 8.150 nan 0.000 0.443 254 V N 0.878 120.896 119.914 0.174 0.000 2.287 254 V HA -0.287 3.826 4.120 -0.010 0.000 0.248 254 V C 2.207 178.426 176.094 0.209 0.000 1.053 254 V CA 2.463 64.892 62.300 0.214 0.000 1.027 254 V CB -0.809 31.141 31.823 0.212 0.000 0.646 254 V HN 0.510 nan 8.190 nan 0.000 0.447 255 D N -1.601 118.913 120.400 0.189 0.000 2.117 255 D HA -0.199 4.435 4.640 -0.010 0.000 0.198 255 D C 1.695 178.125 176.300 0.217 0.000 0.982 255 D CA 1.318 55.417 54.000 0.164 0.000 0.828 255 D CB -0.325 40.559 40.800 0.140 0.000 0.967 255 D HN 0.640 nan 8.370 nan 0.000 0.464 256 W N 1.669 123.027 121.300 0.097 0.000 2.335 256 W HA -0.221 4.433 4.660 -0.010 0.000 0.311 256 W C 2.293 178.901 176.519 0.148 0.000 1.213 256 W CA 2.209 59.649 57.345 0.157 0.000 1.274 256 W CB -0.448 29.085 29.460 0.121 0.000 1.148 256 W HN -0.146 nan 8.180 nan 0.000 0.498 257 T N 0.424 115.233 114.554 0.424 0.000 2.788 257 T HA -0.196 4.148 4.350 -0.010 0.000 0.268 257 T C 1.878 176.574 174.700 -0.007 0.000 1.044 257 T CA 1.803 64.040 62.100 0.228 0.000 1.139 257 T CB -0.832 68.203 68.868 0.279 0.000 0.867 257 T HN 0.274 nan 8.240 nan 0.000 0.454 258 A N 1.622 124.455 122.820 0.022 0.000 1.898 258 A HA -0.117 4.197 4.320 -0.010 0.000 0.216 258 A C 2.220 179.715 177.584 -0.149 0.000 1.181 258 A CA 1.449 53.452 52.037 -0.056 0.000 0.620 258 A CB -0.470 18.526 19.000 -0.008 0.000 0.819 258 A HN 0.542 nan 8.150 nan 0.000 0.442 259 E N -0.205 119.900 120.200 -0.157 0.000 2.077 259 E HA -0.129 4.215 4.350 -0.010 0.000 0.193 259 E C 2.360 178.562 176.600 -0.664 0.000 0.989 259 E CA 0.920 57.176 56.400 -0.240 0.000 0.800 259 E CB -0.305 29.375 29.700 -0.034 0.000 0.746 259 E HN 0.612 nan 8.360 nan 0.000 0.452 260 A N 2.003 124.222 122.820 -1.002 0.000 1.883 260 A HA -0.235 4.078 4.320 -0.010 0.000 0.217 260 A C 1.755 178.973 177.584 -0.610 0.000 1.186 260 A CA 1.909 53.163 52.037 -1.306 0.000 0.624 260 A CB -0.438 17.969 19.000 -0.988 0.000 0.822 260 A HN 0.102 nan 8.150 nan 0.000 0.444 261 D N 0.121 120.308 120.400 -0.354 0.000 2.144 261 D HA -0.110 4.524 4.640 -0.010 0.000 0.199 261 D C 1.316 177.511 176.300 -0.176 0.000 0.984 261 D CA 1.284 55.168 54.000 -0.194 0.000 0.834 261 D CB -0.426 40.248 40.800 -0.209 0.000 0.955 261 D HN 0.378 nan 8.370 nan 0.000 0.465 262 D N 0.243 120.516 120.400 -0.212 0.000 2.117 262 D HA -0.132 4.502 4.640 -0.010 0.000 0.197 262 D C 1.797 178.036 176.300 -0.102 0.000 0.987 262 D CA 0.716 54.630 54.000 -0.143 0.000 0.829 262 D CB -0.404 40.318 40.800 -0.131 0.000 0.961 262 D HN 0.149 nan 8.370 nan 0.000 0.460 263 N N -0.233 118.357 118.700 -0.185 0.000 2.120 263 N HA -0.127 4.607 4.740 -0.010 0.000 0.188 263 N C 1.747 177.315 175.510 0.095 0.000 1.024 263 N CA 0.997 54.006 53.050 -0.068 0.000 0.852 263 N CB -0.006 38.312 38.487 -0.283 0.000 1.003 263 N HN -0.028 nan 8.380 nan 0.000 0.424 264 M N 0.430 120.029 119.600 -0.002 0.000 2.065 264 M HA -0.126 4.348 4.480 -0.010 0.000 0.259 264 M C 2.061 178.493 176.300 0.219 0.000 1.069 264 M CA 1.465 56.848 55.300 0.138 0.000 1.110 264 M CB -1.065 31.580 32.600 0.074 0.000 1.328 264 M HN 0.250 nan 8.290 nan 0.000 0.405 265 R N -0.011 120.550 120.500 0.102 0.000 2.117 265 R HA -0.129 4.205 4.340 -0.010 0.000 0.243 265 R C 2.229 178.555 176.300 0.044 0.000 1.143 265 R CA 1.549 57.685 56.100 0.061 0.000 0.968 265 R CB -0.593 29.704 30.300 -0.004 0.000 0.863 265 R HN 0.440 nan 8.270 nan 0.000 0.444 266 A N 0.445 123.301 122.820 0.061 0.000 2.019 266 A HA -0.152 4.162 4.320 -0.010 0.000 0.219 266 A C 1.336 178.853 177.584 -0.111 0.000 1.164 266 A CA 1.171 53.198 52.037 -0.017 0.000 0.644 266 A CB -0.435 18.561 19.000 -0.007 0.000 0.805 266 A HN 0.393 nan 8.150 nan 0.000 0.449 267 H N -1.764 117.302 119.070 -0.006 0.000 2.529 267 H HA 0.268 4.818 4.556 -0.010 0.000 0.277 267 H C 1.504 176.638 175.328 -0.323 0.000 1.004 267 H CA 0.459 56.471 56.048 -0.060 0.000 1.167 267 H CB 0.327 30.166 29.762 0.128 0.000 1.445 267 H HN 0.640 nan 8.280 nan 0.000 0.554 268 G N 1.031 109.743 108.800 -0.146 0.000 2.157 268 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.239 268 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.239 268 G C -0.152 174.577 174.900 -0.286 0.000 0.982 268 G CA -0.321 44.634 45.100 -0.242 0.000 0.650 268 G HN 0.236 nan 8.290 nan 0.000 0.527 269 F N 1.300 121.303 119.950 0.088 0.000 2.399 269 F HA 0.519 5.040 4.527 -0.010 0.000 0.334 269 F C 1.188 177.046 175.800 0.096 0.000 1.097 269 F CA -1.087 56.968 58.000 0.090 0.000 1.076 269 F CB 0.805 39.851 39.000 0.078 0.000 1.162 269 F HN 0.089 nan 8.300 nan 0.000 0.495 270 H N 2.346 121.555 119.070 0.232 0.000 2.972 270 H HA -0.064 4.486 4.556 -0.011 0.000 0.343 270 H C 1.117 176.522 175.328 0.128 0.000 1.054 270 H CA 0.656 56.794 56.048 0.151 0.000 1.412 270 H CB 0.676 30.481 29.762 0.071 0.000 1.385 270 H HN 0.900 nan 8.280 nan 0.000 0.600 271 H N 2.670 121.587 119.070 -0.254 0.000 2.491 271 H HA -0.014 4.536 4.556 -0.011 0.000 0.290 271 H C 1.569 176.917 175.328 0.034 0.000 1.050 271 H CA 1.188 57.173 56.048 -0.104 0.000 1.309 271 H CB 0.061 29.717 29.762 -0.177 0.000 1.392 271 H HN 0.458 nan 8.280 nan 0.000 0.554 272 L N 0.681 121.796 121.223 -0.179 0.000 2.592 272 L HA 0.056 4.390 4.340 -0.010 0.000 0.227 272 L C 0.612 177.496 176.870 0.023 0.000 1.127 272 L CA -0.190 54.611 54.840 -0.065 0.000 0.884 272 L CB -0.027 41.981 42.059 -0.085 0.000 1.065 272 L HN 0.345 nan 8.230 nan 0.000 0.457 273 D N 0.883 121.328 120.400 0.076 0.000 2.487 273 D HA -0.051 4.583 4.640 -0.010 0.000 0.243 273 D C 0.818 177.077 176.300 -0.069 0.000 1.154 273 D CA 0.364 54.374 54.000 0.017 0.000 0.876 273 D CB 1.199 42.039 40.800 0.067 0.000 1.161 273 D HN 0.148 nan 8.370 nan 0.000 0.478 274 S N 0.776 116.443 115.700 -0.055 0.000 2.650 274 S HA 0.073 4.537 4.470 -0.010 0.000 0.240 274 S C 0.651 175.213 174.600 -0.063 0.000 1.007 274 S CA -0.496 57.672 58.200 -0.053 0.000 0.984 274 S CB -0.073 63.122 63.200 -0.010 0.000 0.910 274 S HN 0.405 nan 8.310 nan 0.000 0.509 275 S N 2.288 117.935 115.700 -0.088 0.000 2.560 275 S HA 0.192 4.655 4.470 -0.010 0.000 0.276 275 S C -1.612 172.930 174.600 -0.096 0.000 1.350 275 S CA -0.484 57.673 58.200 -0.072 0.000 1.024 275 S CB -0.111 63.061 63.200 -0.046 0.000 0.864 275 S HN 0.111 nan 8.310 nan 0.000 0.536 276 P HA -0.065 nan 4.420 nan 0.000 0.216 276 P C 1.011 178.276 177.300 -0.058 0.000 1.150 276 P CA 1.270 64.350 63.100 -0.034 0.000 0.837 276 P CB -0.045 31.654 31.700 -0.001 0.000 0.786 277 E N -0.095 120.068 120.200 -0.062 0.000 2.072 277 E HA -0.099 4.245 4.350 -0.010 0.000 0.191 277 E C 2.196 178.601 176.600 -0.324 0.000 0.985 277 E CA 1.450 57.825 56.400 -0.042 0.000 0.801 277 E CB -1.162 28.633 29.700 0.159 0.000 0.750 277 E HN 0.142 nan 8.360 nan 0.000 0.452 278 A N 0.814 123.198 122.820 -0.727 0.000 1.877 278 A HA -0.188 4.126 4.320 -0.010 0.000 0.216 278 A C 2.169 179.503 177.584 -0.417 0.000 1.186 278 A CA 1.587 52.963 52.037 -1.101 0.000 0.620 278 A CB -0.534 17.920 19.000 -0.910 0.000 0.822 278 A HN 0.180 nan 8.150 nan 0.000 0.443 279 M N -1.048 118.422 119.600 -0.216 0.000 2.446 279 M HA -0.119 4.355 4.480 -0.010 0.000 0.263 279 M C 1.988 178.286 176.300 -0.004 0.000 1.066 279 M CA 1.095 56.368 55.300 -0.045 0.000 1.087 279 M CB -0.169 32.421 32.600 -0.017 0.000 1.406 279 M HN 0.241 nan 8.290 nan 0.000 0.459 280 K N 0.023 120.396 120.400 -0.044 0.000 2.098 280 K HA 0.015 4.328 4.320 -0.010 0.000 0.203 280 K C 1.876 178.466 176.600 -0.018 0.000 1.051 280 K CA 0.845 57.127 56.287 -0.009 0.000 0.957 280 K CB -0.142 32.363 32.500 0.008 0.000 0.738 280 K HN 0.179 nan 8.250 nan 0.000 0.447 281 V N 0.709 120.589 119.914 -0.057 0.000 2.343 281 V HA -0.256 3.857 4.120 -0.010 0.000 0.247 281 V C 2.365 178.429 176.094 -0.050 0.000 1.051 281 V CA 2.119 64.338 62.300 -0.135 0.000 1.036 281 V CB -0.614 31.077 31.823 -0.221 0.000 0.654 281 V HN 0.367 nan 8.190 nan 0.000 0.451 282 H N 0.631 119.655 119.070 -0.076 0.000 2.353 282 H HA -0.066 4.484 4.556 -0.011 0.000 0.300 282 H C 2.142 177.534 175.328 0.107 0.000 1.090 282 H CA 1.775 57.826 56.048 0.005 0.000 1.327 282 H CB -0.292 29.472 29.762 0.003 0.000 1.383 282 H HN 0.350 nan 8.280 nan 0.000 0.508 283 A N 0.674 123.450 122.820 -0.074 0.000 1.933 283 A HA -0.050 4.263 4.320 -0.010 0.000 0.218 283 A C 2.610 180.158 177.584 -0.059 0.000 1.175 283 A CA 1.655 53.648 52.037 -0.073 0.000 0.628 283 A CB -1.253 17.752 19.000 0.008 0.000 0.814 283 A HN 0.591 nan 8.150 nan 0.000 0.444 284 A N -1.123 121.681 122.820 -0.026 0.000 1.933 284 A HA -0.043 4.270 4.320 -0.010 0.000 0.218 284 A C 2.023 179.613 177.584 0.009 0.000 1.175 284 A CA 1.600 53.636 52.037 -0.002 0.000 0.628 284 A CB -0.693 18.314 19.000 0.013 0.000 0.814 284 A HN 0.675 nan 8.150 nan 0.000 0.444 285 F N 0.640 120.503 119.950 -0.145 0.000 2.075 285 F HA -0.154 4.367 4.527 -0.011 0.000 0.297 285 F C 2.203 177.934 175.800 -0.116 0.000 1.113 285 F CA 2.237 60.145 58.000 -0.154 0.000 1.218 285 F CB -0.371 38.496 39.000 -0.221 0.000 0.984 285 F HN 0.388 nan 8.300 nan 0.000 0.472 286 E N -0.244 119.875 120.200 -0.135 0.000 2.204 286 E HA -0.277 4.067 4.350 -0.010 0.000 0.195 286 E C 2.074 178.637 176.600 -0.061 0.000 0.990 286 E CA 1.120 57.510 56.400 -0.018 0.000 0.821 286 E CB -0.153 29.603 29.700 0.094 0.000 0.750 286 E HN 0.494 nan 8.360 nan 0.000 0.477 287 E N 0.828 120.983 120.200 -0.075 0.000 2.058 287 E HA -0.195 4.149 4.350 -0.010 0.000 0.194 287 E C 1.972 178.518 176.600 -0.089 0.000 0.997 287 E CA 1.520 57.884 56.400 -0.060 0.000 0.801 287 E CB 0.040 29.719 29.700 -0.036 0.000 0.746 287 E HN 0.162 nan 8.360 nan 0.000 0.450 288 R N -0.762 119.650 120.500 -0.148 0.000 2.073 288 R HA 0.044 4.378 4.340 -0.010 0.000 0.229 288 R C 0.095 176.277 176.300 -0.196 0.000 1.120 288 R CA 1.228 57.231 56.100 -0.161 0.000 0.967 288 R CB 0.259 30.444 30.300 -0.191 0.000 0.862 288 R HN 0.027 nan 8.270 nan 0.000 0.436 289 V N 2.707 122.422 119.914 -0.330 0.000 2.327 289 V HA 0.258 4.372 4.120 -0.010 0.000 0.272 289 V C -2.433 173.697 176.094 0.059 0.000 1.019 289 V CA -2.231 59.928 62.300 -0.235 0.000 0.814 289 V CB 1.186 32.663 31.823 -0.577 0.000 1.040 289 V HN -0.005 nan 8.190 nan 0.000 0.440 290 P HA 0.087 nan 4.420 nan 0.000 0.267 290 P C 0.053 177.258 177.300 -0.158 0.000 1.200 290 P CA -0.154 62.932 63.100 -0.024 0.000 0.772 290 P CB 0.570 32.229 31.700 -0.068 0.000 0.855 291 R N 4.084 124.293 120.500 -0.484 0.000 2.489 291 R HA 0.153 4.486 4.340 -0.010 0.000 0.287 291 R C -2.003 173.875 176.300 -0.703 0.000 1.053 291 R CA -1.161 54.213 56.100 -1.210 0.000 1.036 291 R CB -0.383 29.240 30.300 -1.129 0.000 0.966 291 R HN 0.373 nan 8.270 nan 0.000 0.432 292 P HA 0.086 nan 4.420 nan 0.000 0.274 292 P C -1.158 175.972 177.300 -0.284 0.000 1.237 292 P CA -0.430 62.477 63.100 -0.321 0.000 0.793 292 P CB 0.915 32.499 31.700 -0.192 0.000 0.977 293 V N 1.394 121.201 119.914 -0.178 0.000 2.417 293 V HA 0.572 4.685 4.120 -0.010 0.000 0.291 293 V C 0.476 176.513 176.094 -0.095 0.000 1.024 293 V CA -0.733 61.485 62.300 -0.137 0.000 0.861 293 V CB 1.053 32.812 31.823 -0.107 0.000 0.985 293 V HN 0.769 nan 8.190 nan 0.000 0.436 294 A N 4.146 126.913 122.820 -0.088 0.000 2.287 294 A HA 0.879 5.193 4.320 -0.010 0.000 0.273 294 A C 0.425 177.966 177.584 -0.072 0.000 1.091 294 A CA 0.147 52.143 52.037 -0.068 0.000 0.817 294 A CB 0.879 19.839 19.000 -0.066 0.000 1.069 294 A HN 1.006 nan 8.150 nan 0.000 0.492 295 T N -3.089 111.422 114.554 -0.071 0.000 2.838 295 T HA 0.441 4.784 4.350 -0.010 0.000 0.292 295 T C 0.769 175.399 174.700 -0.116 0.000 1.113 295 T CA 0.031 62.080 62.100 -0.085 0.000 1.008 295 T CB 0.650 69.481 68.868 -0.062 0.000 1.259 295 T HN 0.464 nan 8.240 nan 0.000 0.520 296 V N 1.175 121.008 119.914 -0.135 0.000 2.392 296 V HA -0.170 3.944 4.120 -0.010 0.000 0.249 296 V C 2.990 179.016 176.094 -0.115 0.000 1.059 296 V CA 2.610 64.808 62.300 -0.169 0.000 1.051 296 V CB -0.958 30.772 31.823 -0.155 0.000 0.658 296 V HN 1.070 nan 8.190 nan 0.000 0.455 297 S N -0.509 115.149 115.700 -0.070 0.000 2.370 297 S HA -0.251 4.213 4.470 -0.010 0.000 0.226 297 S C 2.088 176.685 174.600 -0.005 0.000 1.033 297 S CA 2.400 60.580 58.200 -0.034 0.000 1.011 297 S CB -0.429 62.758 63.200 -0.022 0.000 0.852 297 S HN 0.735 nan 8.310 nan 0.000 0.457 298 T N 1.628 116.179 114.554 -0.005 0.000 2.665 298 T HA -0.099 4.245 4.350 -0.010 0.000 0.268 298 T C 1.835 176.608 174.700 0.122 0.000 1.035 298 T CA 1.681 63.811 62.100 0.050 0.000 1.151 298 T CB -0.629 68.254 68.868 0.026 0.000 0.862 298 T HN 0.298 nan 8.240 nan 0.000 0.438 299 V N 1.676 121.606 119.914 0.026 0.000 2.358 299 V HA -0.132 3.982 4.120 -0.010 0.000 0.246 299 V C 2.916 179.063 176.094 0.088 0.000 1.047 299 V CA 1.582 63.904 62.300 0.036 0.000 1.035 299 V CB -1.237 30.501 31.823 -0.142 0.000 0.658 299 V HN 0.546 nan 8.190 nan 0.000 0.452 300 A N -0.095 122.733 122.820 0.014 0.000 1.972 300 A HA -0.251 4.063 4.320 -0.010 0.000 0.219 300 A C 1.931 179.576 177.584 0.102 0.000 1.169 300 A CA 1.962 54.002 52.037 0.006 0.000 0.635 300 A CB -0.583 18.388 19.000 -0.048 0.000 0.810 300 A HN 0.546 nan 8.150 nan 0.000 0.446 301 D N -0.864 119.599 120.400 0.105 0.000 2.144 301 D HA -0.127 4.507 4.640 -0.010 0.000 0.199 301 D C 1.730 178.076 176.300 0.076 0.000 0.984 301 D CA 1.163 55.214 54.000 0.084 0.000 0.834 301 D CB -0.503 40.313 40.800 0.026 0.000 0.955 301 D HN 0.621 nan 8.370 nan 0.000 0.465 302 H N 0.169 119.296 119.070 0.095 0.000 2.321 302 H HA -0.001 4.549 4.556 -0.011 0.000 0.300 302 H C 2.432 177.865 175.328 0.175 0.000 1.087 302 H CA 0.644 56.764 56.048 0.121 0.000 1.319 302 H CB -0.068 29.751 29.762 0.094 0.000 1.379 302 H HN 0.152 nan 8.280 nan 0.000 0.501 303 L N 0.585 121.986 121.223 0.297 0.000 2.017 303 L HA -0.192 4.142 4.340 -0.010 0.000 0.208 303 L C 2.284 179.440 176.870 0.476 0.000 1.073 303 L CA 1.014 56.050 54.840 0.326 0.000 0.745 303 L CB -0.315 41.845 42.059 0.168 0.000 0.894 303 L HN 0.166 nan 8.230 nan 0.000 0.432 304 D N -0.920 119.746 120.400 0.443 0.000 2.106 304 D HA -0.273 4.361 4.640 -0.010 0.000 0.191 304 D C 1.992 178.418 176.300 0.211 0.000 0.997 304 D CA 1.798 56.021 54.000 0.372 0.000 0.834 304 D CB -0.204 40.763 40.800 0.277 0.000 0.956 304 D HN 0.416 nan 8.370 nan 0.000 0.448 305 H N -0.251 118.877 119.070 0.097 0.000 2.357 305 H HA 0.065 4.615 4.556 -0.010 0.000 0.301 305 H C 2.158 177.509 175.328 0.038 0.000 1.082 305 H CA 1.319 57.386 56.048 0.032 0.000 1.342 305 H CB -0.110 29.637 29.762 -0.025 0.000 1.389 305 H HN 0.015 nan 8.280 nan 0.000 0.511 306 M N -0.306 119.346 119.600 0.086 0.000 2.279 306 M HA -0.141 4.332 4.480 -0.010 0.000 0.264 306 M C 2.483 178.776 176.300 -0.011 0.000 1.062 306 M CA 1.494 56.810 55.300 0.027 0.000 1.099 306 M CB -0.068 32.607 32.600 0.124 0.000 1.394 306 M HN 0.255 nan 8.290 nan 0.000 0.426 307 R N 0.504 121.023 120.500 0.032 0.000 2.062 307 R HA -0.139 4.195 4.340 -0.010 0.000 0.229 307 R C 1.818 178.049 176.300 -0.116 0.000 1.128 307 R CA 1.441 57.523 56.100 -0.030 0.000 0.960 307 R CB 0.061 30.299 30.300 -0.103 0.000 0.855 307 R HN 0.155 nan 8.270 nan 0.000 0.432 308 E N 0.174 120.284 120.200 -0.150 0.000 2.058 308 E HA -0.148 4.196 4.350 -0.010 0.000 0.194 308 E C 1.947 178.432 176.600 -0.191 0.000 0.997 308 E CA 1.453 57.747 56.400 -0.177 0.000 0.801 308 E CB -0.281 29.308 29.700 -0.185 0.000 0.746 308 E HN 0.181 nan 8.360 nan 0.000 0.450 309 V N 0.246 120.000 119.914 -0.266 0.000 2.331 309 V HA -0.049 4.065 4.120 -0.010 0.000 0.242 309 V C 2.113 178.134 176.094 -0.122 0.000 1.034 309 V CA 1.665 63.837 62.300 -0.214 0.000 1.027 309 V CB -0.713 30.937 31.823 -0.289 0.000 0.667 309 V HN 0.301 nan 8.190 nan 0.000 0.457 310 A N -0.852 121.914 122.820 -0.090 0.000 1.935 310 A HA 0.481 4.795 4.320 -0.010 0.000 0.214 310 A C 1.366 178.971 177.584 0.034 0.000 1.178 310 A CA 1.214 53.225 52.037 -0.043 0.000 0.640 310 A CB -0.446 18.552 19.000 -0.004 0.000 0.825 310 A HN 1.342 nan 8.150 nan 0.000 0.447 311 G N -2.260 106.561 108.800 0.035 0.000 2.697 311 G HA2 0.033 3.987 3.960 -0.010 0.000 0.686 311 G HA3 0.033 3.987 3.960 -0.010 0.000 0.686 311 G C 0.448 175.390 174.900 0.071 0.000 1.179 311 G CA -0.136 45.003 45.100 0.066 0.000 0.765 311 G HN 0.965 nan 8.290 nan 0.000 0.649 312 V N 0.640 120.539 119.914 -0.024 0.000 2.594 312 V HA -0.070 4.044 4.120 -0.010 0.000 0.253 312 V C 2.187 178.257 176.094 -0.041 0.000 1.069 312 V CA 2.810 65.088 62.300 -0.038 0.000 1.082 312 V CB -0.288 31.461 31.823 -0.124 0.000 0.680 312 V HN 0.732 nan 8.190 nan 0.000 0.469 313 D N -1.024 119.289 120.400 -0.145 0.000 2.371 313 D HA -0.040 4.593 4.640 -0.010 0.000 0.221 313 D C 0.879 176.819 176.300 -0.601 0.000 0.986 313 D CA 0.819 54.591 54.000 -0.380 0.000 0.899 313 D CB -0.155 40.334 40.800 -0.518 0.000 0.902 313 D HN 0.632 nan 8.370 nan 0.000 0.530 314 H N -0.307 118.780 119.070 0.029 0.000 2.549 314 H HA 0.319 4.869 4.556 -0.009 0.000 0.253 314 H C 0.108 175.467 175.328 0.051 0.000 1.170 314 H CA -0.072 55.997 56.048 0.034 0.000 0.943 314 H CB 0.782 30.555 29.762 0.019 0.000 1.849 314 H HN 0.003 nan 8.280 nan 0.000 0.603 315 L N -0.364 120.925 121.223 0.109 0.000 2.354 315 L HA 0.786 5.119 4.340 -0.010 0.000 0.264 315 L C 0.514 177.448 176.870 0.108 0.000 1.008 315 L CA -0.988 53.931 54.840 0.131 0.000 0.819 315 L CB 2.628 44.804 42.059 0.196 0.000 1.339 315 L HN 0.175 nan 8.230 nan 0.000 0.420 316 G N 0.919 109.782 108.800 0.106 0.000 2.782 316 G HA2 0.767 4.721 3.960 -0.010 0.000 0.304 316 G HA3 0.767 4.721 3.960 -0.010 0.000 0.304 316 G C -1.797 173.163 174.900 0.100 0.000 1.315 316 G CA -0.549 44.605 45.100 0.089 0.000 0.791 316 G HN 0.372 nan 8.290 nan 0.000 0.519 317 I N 0.362 120.984 120.570 0.086 0.000 2.499 317 I HA 0.588 4.751 4.170 -0.010 0.000 0.288 317 I C 0.089 176.231 176.117 0.041 0.000 1.048 317 I CA -0.672 60.685 61.300 0.097 0.000 1.062 317 I CB 2.632 40.745 38.000 0.188 0.000 1.238 317 I HN 0.674 nan 8.210 nan 0.000 0.426 318 G N 3.280 112.066 108.800 -0.024 0.000 3.418 318 G HA2 0.415 4.369 3.960 -0.010 0.000 0.325 318 G HA3 0.415 4.369 3.960 -0.010 0.000 0.325 318 G C 0.691 175.461 174.900 -0.217 0.000 1.556 318 G CA -0.312 44.778 45.100 -0.016 0.000 1.047 318 G HN 0.845 nan 8.290 nan 0.000 0.500 319 G N 1.169 109.745 108.800 -0.373 0.000 2.498 319 G HA2 -0.008 3.946 3.960 -0.010 0.000 0.219 319 G HA3 -0.008 3.946 3.960 -0.010 0.000 0.219 319 G C 0.846 175.359 174.900 -0.644 0.000 1.119 319 G CA 0.872 45.404 45.100 -0.947 0.000 0.766 319 G HN 0.697 nan 8.290 nan 0.000 0.552 320 D N -1.905 118.369 120.400 -0.210 0.000 2.837 320 D HA -0.176 4.458 4.640 -0.010 0.000 0.230 320 D C -0.231 176.032 176.300 -0.061 0.000 1.152 320 D CA 0.323 54.291 54.000 -0.053 0.000 0.736 320 D CB -1.847 38.945 40.800 -0.014 0.000 1.084 320 D HN 0.477 nan 8.370 nan 0.000 0.429 321 Y N 0.551 120.887 120.300 0.060 0.000 2.597 321 Y HA 0.060 4.604 4.550 -0.010 0.000 0.336 321 Y C 1.793 177.857 175.900 0.273 0.000 1.216 321 Y CA 0.599 58.783 58.100 0.141 0.000 1.463 321 Y CB 0.472 38.998 38.460 0.110 0.000 1.303 321 Y HN 0.016 nan 8.280 nan 0.000 0.576 322 D N 1.280 122.074 120.400 0.658 0.000 3.067 322 D HA -0.199 4.435 4.640 -0.010 0.000 0.216 322 D C 1.185 177.650 176.300 0.276 0.000 1.162 322 D CA 1.388 55.613 54.000 0.376 0.000 0.960 322 D CB -1.084 39.892 40.800 0.294 0.000 1.129 322 D HN 0.927 nan 8.370 nan 0.000 0.408 323 G N -1.074 107.872 108.800 0.244 0.000 3.044 323 G HA2 0.236 4.189 3.960 -0.010 0.000 0.223 323 G HA3 0.236 4.189 3.960 -0.010 0.000 0.223 323 G C 0.400 175.373 174.900 0.122 0.000 1.123 323 G CA 0.804 46.003 45.100 0.166 0.000 0.765 323 G HN 0.306 nan 8.290 nan 0.000 0.546 324 T N -0.033 114.600 114.554 0.132 0.000 3.041 324 T HA 0.488 4.832 4.350 -0.010 0.000 0.321 324 T C -2.069 172.676 174.700 0.075 0.000 1.184 324 T CA -0.897 61.247 62.100 0.074 0.000 1.050 324 T CB 2.393 71.262 68.868 0.001 0.000 1.159 324 T HN -0.120 nan 8.240 nan 0.000 0.469 325 P HA 0.204 nan 4.420 nan 0.000 0.224 325 P C -0.104 176.893 177.300 -0.505 0.000 1.157 325 P CA 0.531 63.427 63.100 -0.340 0.000 0.799 325 P CB 0.118 31.477 31.700 -0.569 0.000 0.809 326 F N 0.349 120.343 119.950 0.074 0.000 2.507 326 F HA 0.519 5.039 4.527 -0.010 0.000 0.327 326 F C 1.004 176.792 175.800 -0.020 0.000 1.068 326 F CA -0.443 57.573 58.000 0.026 0.000 0.965 326 F CB 1.640 40.619 39.000 -0.035 0.000 1.192 326 F HN -0.276 nan 8.300 nan 0.000 0.476 327 T N -0.652 113.999 114.554 0.161 0.000 2.896 327 T HA 0.632 4.975 4.350 -0.010 0.000 0.297 327 T C -3.088 171.619 174.700 0.011 0.000 1.108 327 T CA -2.531 59.588 62.100 0.031 0.000 1.004 327 T CB 1.937 70.802 68.868 -0.006 0.000 1.159 327 T HN 0.127 nan 8.240 nan 0.000 0.499 328 P HA 0.352 nan 4.420 nan 0.000 0.272 328 P C -0.601 176.653 177.300 -0.076 0.000 1.223 328 P CA -0.310 62.738 63.100 -0.087 0.000 0.784 328 P CB 0.187 31.786 31.700 -0.167 0.000 0.923 329 D N 0.735 121.094 120.400 -0.069 0.000 2.488 329 D HA 0.268 4.901 4.640 -0.010 0.000 0.238 329 D C 1.598 177.848 176.300 -0.083 0.000 1.138 329 D CA 2.130 56.095 54.000 -0.059 0.000 0.873 329 D CB -0.056 40.711 40.800 -0.055 0.000 1.183 329 D HN 0.641 nan 8.370 nan 0.000 0.458 330 G N 1.882 110.640 108.800 -0.070 0.000 2.267 330 G HA2 -0.280 3.673 3.960 -0.010 0.000 0.257 330 G HA3 -0.280 3.673 3.960 -0.010 0.000 0.257 330 G C 0.719 175.548 174.900 -0.118 0.000 0.998 330 G CA 0.292 45.340 45.100 -0.086 0.000 0.620 330 G HN 0.490 nan 8.290 nan 0.000 0.529 331 L N 1.244 122.389 121.223 -0.130 0.000 3.202 331 L HA 0.406 4.740 4.340 -0.010 0.000 0.278 331 L C 2.354 179.243 176.870 0.030 0.000 1.268 331 L CA 0.267 55.027 54.840 -0.133 0.000 1.034 331 L CB 0.323 42.149 42.059 -0.388 0.000 1.407 331 L HN 0.214 nan 8.230 nan 0.000 0.581 332 G N 1.202 110.004 108.800 0.002 0.000 2.545 332 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.222 332 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.222 332 G C 0.326 175.265 174.900 0.065 0.000 1.126 332 G CA 1.697 46.822 45.100 0.042 0.000 0.754 332 G HN 0.592 nan 8.290 nan 0.000 0.583 333 D N -3.467 116.898 120.400 -0.059 0.000 2.851 333 D HA 0.171 4.805 4.640 -0.010 0.000 0.339 333 D C 0.903 176.757 176.300 -0.744 0.000 1.347 333 D CA 0.190 54.026 54.000 -0.272 0.000 0.888 333 D CB 0.565 41.352 40.800 -0.023 0.000 1.431 333 D HN 0.370 nan 8.370 nan 0.000 0.509 334 V N -1.245 118.228 119.914 -0.735 0.000 3.444 334 V HA 0.009 4.123 4.120 -0.010 0.000 0.271 334 V C 1.451 177.451 176.094 -0.157 0.000 1.188 334 V CA 1.699 63.639 62.300 -0.601 0.000 1.168 334 V CB -1.278 30.418 31.823 -0.212 0.000 0.810 334 V HN 0.641 nan 8.190 nan 0.000 0.500 335 S N 0.301 115.919 115.700 -0.136 0.000 2.603 335 S HA 0.183 4.647 4.470 -0.010 0.000 0.220 335 S C 1.754 176.336 174.600 -0.030 0.000 0.967 335 S CA 0.625 58.811 58.200 -0.024 0.000 0.920 335 S CB -0.092 63.097 63.200 -0.018 0.000 0.773 335 S HN 0.697 nan 8.310 nan 0.000 0.529 336 G N 0.114 108.822 108.800 -0.153 0.000 2.623 336 G HA2 0.041 3.995 3.960 -0.010 0.000 0.214 336 G HA3 0.041 3.995 3.960 -0.010 0.000 0.214 336 G C 0.907 175.755 174.900 -0.087 0.000 1.138 336 G CA 0.106 45.120 45.100 -0.143 0.000 0.794 336 G HN 0.577 nan 8.290 nan 0.000 0.535 337 Y N 1.613 121.956 120.300 0.071 0.000 2.151 337 Y HA -0.094 4.451 4.550 -0.008 0.000 0.284 337 Y C 0.484 176.402 175.900 0.030 0.000 1.166 337 Y CA 1.574 59.730 58.100 0.094 0.000 1.163 337 Y CB -1.452 37.090 38.460 0.136 0.000 0.974 337 Y HN 0.247 nan 8.280 nan 0.000 0.511 338 P HA -0.164 nan 4.420 nan 0.000 0.217 338 P C 1.011 178.328 177.300 0.029 0.000 1.148 338 P CA 1.797 64.945 63.100 0.081 0.000 0.828 338 P CB 0.004 31.741 31.700 0.061 0.000 0.783 339 N N -0.883 117.816 118.700 -0.001 0.000 2.223 339 N HA -0.131 4.603 4.740 -0.010 0.000 0.185 339 N C 1.576 177.047 175.510 -0.065 0.000 1.016 339 N CA 0.848 53.874 53.050 -0.041 0.000 0.863 339 N CB -0.842 37.604 38.487 -0.068 0.000 0.983 339 N HN 0.151 nan 8.380 nan 0.000 0.429 340 L N 0.921 122.104 121.223 -0.067 0.000 2.095 340 L HA 0.051 4.384 4.340 -0.010 0.000 0.204 340 L C 1.825 178.636 176.870 -0.099 0.000 1.080 340 L CA 1.127 55.906 54.840 -0.102 0.000 0.759 340 L CB -0.460 41.542 42.059 -0.095 0.000 0.914 340 L HN -0.059 nan 8.230 nan 0.000 0.439 341 I N 0.487 121.033 120.570 -0.039 0.000 2.226 341 I HA -0.229 3.935 4.170 -0.010 0.000 0.245 341 I C 2.724 178.812 176.117 -0.048 0.000 1.100 341 I CA 1.406 62.676 61.300 -0.049 0.000 1.374 341 I CB -2.098 35.915 38.000 0.022 0.000 1.057 341 I HN 0.350 nan 8.210 nan 0.000 0.413 342 A N 0.586 123.391 122.820 -0.026 0.000 1.883 342 A HA -0.262 4.052 4.320 -0.010 0.000 0.217 342 A C 2.315 179.881 177.584 -0.030 0.000 1.186 342 A CA 2.060 54.087 52.037 -0.017 0.000 0.624 342 A CB -0.649 18.345 19.000 -0.011 0.000 0.822 342 A HN 0.407 nan 8.150 nan 0.000 0.444 343 E N 0.355 120.520 120.200 -0.058 0.000 2.038 343 E HA -0.175 4.168 4.350 -0.010 0.000 0.195 343 E C 1.860 178.412 176.600 -0.080 0.000 1.000 343 E CA 1.621 57.983 56.400 -0.064 0.000 0.803 343 E CB -0.473 29.175 29.700 -0.086 0.000 0.750 343 E HN 0.591 nan 8.360 nan 0.000 0.448 344 L N -0.064 121.047 121.223 -0.186 0.000 2.042 344 L HA -0.207 4.127 4.340 -0.010 0.000 0.210 344 L C 2.650 179.503 176.870 -0.028 0.000 1.076 344 L CA 1.129 55.767 54.840 -0.338 0.000 0.749 344 L CB -0.613 40.990 42.059 -0.760 0.000 0.893 344 L HN 0.221 nan 8.230 nan 0.000 0.432 345 L N -0.266 120.963 121.223 0.009 0.000 2.013 345 L HA -0.284 4.049 4.340 -0.010 0.000 0.212 345 L C 2.214 179.137 176.870 0.088 0.000 1.073 345 L CA 1.357 56.246 54.840 0.082 0.000 0.753 345 L CB -0.701 41.390 42.059 0.054 0.000 0.890 345 L HN 0.281 nan 8.230 nan 0.000 0.432 346 D N -0.136 120.296 120.400 0.053 0.000 2.263 346 D HA -0.136 4.498 4.640 -0.010 0.000 0.208 346 D C 1.987 178.336 176.300 0.082 0.000 0.971 346 D CA 1.037 55.070 54.000 0.054 0.000 0.867 346 D CB -0.077 40.740 40.800 0.029 0.000 0.929 346 D HN 0.330 nan 8.370 nan 0.000 0.492 347 R N -0.824 119.753 120.500 0.129 0.000 2.359 347 R HA 0.270 4.604 4.340 -0.010 0.000 0.231 347 R C 1.141 177.580 176.300 0.231 0.000 0.913 347 R CA 0.443 56.654 56.100 0.185 0.000 1.075 347 R CB 0.667 31.111 30.300 0.240 0.000 1.087 347 R HN 0.085 nan 8.270 nan 0.000 0.515 348 G N 0.370 109.293 108.800 0.205 0.000 2.157 348 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.248 348 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.248 348 G C -0.443 174.567 174.900 0.182 0.000 0.979 348 G CA -0.472 44.718 45.100 0.151 0.000 0.650 348 G HN 0.223 nan 8.290 nan 0.000 0.529 349 W N 2.430 123.742 121.300 0.020 0.000 2.264 349 W HA 0.489 5.142 4.660 -0.012 0.000 0.331 349 W C 1.378 177.909 176.519 0.019 0.000 1.364 349 W CA 0.343 57.701 57.345 0.021 0.000 1.253 349 W CB 0.494 29.972 29.460 0.030 0.000 1.215 349 W HN 0.568 nan 8.180 nan 0.000 0.561 350 S N 2.271 118.072 115.700 0.168 0.000 2.600 350 S HA 0.076 4.540 4.470 -0.010 0.000 0.265 350 S C 0.890 175.571 174.600 0.134 0.000 1.325 350 S CA -0.378 57.887 58.200 0.109 0.000 1.002 350 S CB 1.043 64.266 63.200 0.038 0.000 0.921 350 S HN 0.657 nan 8.310 nan 0.000 0.554 351 Q N 0.793 120.649 119.800 0.093 0.000 2.170 351 Q HA -0.069 4.265 4.340 -0.010 0.000 0.203 351 Q C 2.251 178.287 176.000 0.060 0.000 0.976 351 Q CA 1.628 57.484 55.803 0.089 0.000 0.858 351 Q CB -0.294 28.488 28.738 0.075 0.000 0.907 351 Q HN 0.779 nan 8.270 nan 0.000 0.433 352 S N 0.833 116.549 115.700 0.027 0.000 2.395 352 S HA -0.109 4.355 4.470 -0.010 0.000 0.225 352 S C 1.241 175.845 174.600 0.006 0.000 1.027 352 S CA 0.906 59.090 58.200 -0.027 0.000 0.965 352 S CB -0.124 63.050 63.200 -0.043 0.000 0.812 352 S HN 0.346 nan 8.310 nan 0.000 0.482 353 D N 2.026 122.464 120.400 0.063 0.000 2.116 353 D HA -0.110 4.524 4.640 -0.010 0.000 0.193 353 D C 1.849 178.301 176.300 0.254 0.000 0.998 353 D CA 1.032 55.114 54.000 0.136 0.000 0.836 353 D CB -0.436 40.462 40.800 0.163 0.000 0.951 353 D HN 0.317 nan 8.370 nan 0.000 0.449 354 L N 0.464 121.840 121.223 0.254 0.000 2.093 354 L HA -0.081 4.253 4.340 -0.010 0.000 0.208 354 L C 2.514 179.474 176.870 0.149 0.000 1.085 354 L CA 0.972 55.941 54.840 0.216 0.000 0.755 354 L CB -0.349 41.813 42.059 0.171 0.000 0.904 354 L HN -0.027 nan 8.230 nan 0.000 0.435 355 A N -0.064 122.802 122.820 0.077 0.000 1.969 355 A HA -0.172 4.141 4.320 -0.010 0.000 0.218 355 A C 2.305 179.902 177.584 0.023 0.000 1.169 355 A CA 1.321 53.364 52.037 0.010 0.000 0.635 355 A CB -0.227 18.546 19.000 -0.379 0.000 0.810 355 A HN 0.290 nan 8.150 nan 0.000 0.445 356 K N -0.850 119.557 120.400 0.013 0.000 2.025 356 K HA -0.084 4.230 4.320 -0.010 0.000 0.207 356 K C 1.905 178.559 176.600 0.088 0.000 1.049 356 K CA 1.288 57.593 56.287 0.029 0.000 0.933 356 K CB -0.369 32.135 32.500 0.007 0.000 0.714 356 K HN 0.363 nan 8.250 nan 0.000 0.438 357 L N 1.328 122.640 121.223 0.148 0.000 1.990 357 L HA -0.238 4.095 4.340 -0.010 0.000 0.213 357 L C 2.411 179.364 176.870 0.138 0.000 1.072 357 L CA 2.387 57.326 54.840 0.165 0.000 0.755 357 L CB -0.988 41.194 42.059 0.205 0.000 0.889 357 L HN 0.396 nan 8.230 nan 0.000 0.432 358 T N -4.636 110.017 114.554 0.166 0.000 2.809 358 T HA -0.177 4.167 4.350 -0.010 0.000 0.260 358 T C 1.715 176.573 174.700 0.263 0.000 1.039 358 T CA 1.148 63.361 62.100 0.189 0.000 1.141 358 T CB -0.722 68.272 68.868 0.211 0.000 0.869 358 T HN 0.605 nan 8.240 nan 0.000 0.437 359 W N 1.259 122.620 121.300 0.102 0.000 3.298 359 W HA 0.359 5.016 4.660 -0.005 0.000 0.239 359 W C 1.849 178.430 176.519 0.103 0.000 1.082 359 W CA -0.093 57.333 57.345 0.135 0.000 1.711 359 W CB 0.574 30.209 29.460 0.291 0.000 0.944 359 W HN 0.135 nan 8.180 nan 0.000 0.712 360 K N 0.647 121.162 120.400 0.191 0.000 2.116 360 K HA -0.087 4.227 4.320 -0.010 0.000 0.203 360 K C 1.439 178.020 176.600 -0.032 0.000 1.052 360 K CA 1.083 57.424 56.287 0.091 0.000 0.952 360 K CB -0.205 32.327 32.500 0.054 0.000 0.729 360 K HN -0.017 nan 8.250 nan 0.000 0.446 361 N N 1.601 120.282 118.700 -0.030 0.000 2.069 361 N HA -0.181 4.553 4.740 -0.010 0.000 0.191 361 N C 1.782 177.253 175.510 -0.066 0.000 1.031 361 N CA 1.640 54.659 53.050 -0.053 0.000 0.852 361 N CB -0.410 38.055 38.487 -0.037 0.000 1.018 361 N HN 0.184 nan 8.380 nan 0.000 0.423 362 A N 0.789 123.551 122.820 -0.097 0.000 1.898 362 A HA -0.049 4.265 4.320 -0.010 0.000 0.216 362 A C 2.551 180.062 177.584 -0.122 0.000 1.181 362 A CA 1.249 53.229 52.037 -0.094 0.000 0.620 362 A CB -0.799 18.144 19.000 -0.096 0.000 0.819 362 A HN 0.097 nan 8.150 nan 0.000 0.442 363 V N 0.338 120.095 119.914 -0.262 0.000 2.287 363 V HA -0.311 3.803 4.120 -0.010 0.000 0.248 363 V C 2.661 178.715 176.094 -0.066 0.000 1.053 363 V CA 2.423 64.598 62.300 -0.208 0.000 1.027 363 V CB -0.870 30.776 31.823 -0.295 0.000 0.646 363 V HN 0.664 nan 8.190 nan 0.000 0.447 364 R N -0.191 120.281 120.500 -0.047 0.000 2.096 364 R HA -0.174 4.159 4.340 -0.010 0.000 0.240 364 R C 2.268 178.569 176.300 0.001 0.000 1.139 364 R CA 2.110 58.203 56.100 -0.012 0.000 0.952 364 R CB -0.450 29.838 30.300 -0.019 0.000 0.854 364 R HN 0.401 nan 8.270 nan 0.000 0.436 365 V N 1.304 121.216 119.914 -0.003 0.000 2.295 365 V HA -0.252 3.862 4.120 -0.010 0.000 0.246 365 V C 2.312 178.426 176.094 0.035 0.000 1.049 365 V CA 1.699 64.009 62.300 0.017 0.000 1.024 365 V CB -0.468 31.363 31.823 0.013 0.000 0.648 365 V HN 0.357 nan 8.190 nan 0.000 0.447 366 L N 0.490 121.740 121.223 0.044 0.000 2.093 366 L HA -0.151 4.182 4.340 -0.010 0.000 0.208 366 L C 2.077 178.984 176.870 0.063 0.000 1.085 366 L CA 2.461 57.348 54.840 0.078 0.000 0.755 366 L CB -0.803 41.322 42.059 0.110 0.000 0.904 366 L HN 0.480 nan 8.230 nan 0.000 0.435 367 D N -0.656 119.768 120.400 0.041 0.000 2.116 367 D HA -0.257 4.377 4.640 -0.010 0.000 0.193 367 D C 2.159 178.484 176.300 0.042 0.000 0.998 367 D CA 1.599 55.624 54.000 0.042 0.000 0.836 367 D CB -0.041 40.780 40.800 0.035 0.000 0.951 367 D HN 0.448 nan 8.370 nan 0.000 0.449 368 A N 0.356 123.198 122.820 0.037 0.000 1.940 368 A HA -0.036 4.277 4.320 -0.010 0.000 0.219 368 A C 2.368 179.972 177.584 0.034 0.000 1.176 368 A CA 2.181 54.238 52.037 0.033 0.000 0.631 368 A CB -1.110 17.909 19.000 0.032 0.000 0.814 368 A HN 0.375 nan 8.150 nan 0.000 0.446 369 A N -0.070 122.777 122.820 0.044 0.000 1.877 369 A HA -0.204 4.110 4.320 -0.010 0.000 0.216 369 A C 1.895 179.506 177.584 0.046 0.000 1.186 369 A CA 1.738 53.804 52.037 0.047 0.000 0.620 369 A CB -0.611 18.435 19.000 0.077 0.000 0.822 369 A HN 0.639 nan 8.150 nan 0.000 0.443 370 E N -0.623 119.614 120.200 0.063 0.000 2.085 370 E HA -0.233 4.111 4.350 -0.010 0.000 0.194 370 E C 1.729 178.351 176.600 0.037 0.000 0.994 370 E CA 1.297 57.734 56.400 0.062 0.000 0.801 370 E CB -0.192 29.551 29.700 0.071 0.000 0.743 370 E HN 0.678 nan 8.360 nan 0.000 0.453 371 D N -0.081 120.338 120.400 0.031 0.000 2.084 371 D HA -0.124 4.510 4.640 -0.010 0.000 0.196 371 D C 1.934 178.240 176.300 0.011 0.000 0.985 371 D CA 0.815 54.828 54.000 0.021 0.000 0.826 371 D CB 0.076 40.889 40.800 0.022 0.000 0.978 371 D HN -0.067 nan 8.370 nan 0.000 0.456 372 V N 0.120 120.039 119.914 0.008 0.000 2.287 372 V HA -0.258 3.856 4.120 -0.010 0.000 0.248 372 V C 2.542 178.626 176.094 -0.017 0.000 1.053 372 V CA 1.972 64.269 62.300 -0.004 0.000 1.027 372 V CB -0.902 30.919 31.823 -0.004 0.000 0.646 372 V HN 0.263 nan 8.190 nan 0.000 0.447 373 S N -0.396 115.292 115.700 -0.020 0.000 2.365 373 S HA -0.274 4.190 4.470 -0.010 0.000 0.225 373 S C 2.184 176.764 174.600 -0.033 0.000 1.039 373 S CA 1.920 60.094 58.200 -0.043 0.000 1.033 373 S CB -0.298 62.870 63.200 -0.053 0.000 0.887 373 S HN 0.562 nan 8.310 nan 0.000 0.447 374 R N 0.051 120.544 120.500 -0.011 0.000 2.096 374 R HA -0.110 4.224 4.340 -0.010 0.000 0.240 374 R C 2.622 178.915 176.300 -0.010 0.000 1.139 374 R CA 1.461 57.557 56.100 -0.005 0.000 0.952 374 R CB -1.178 29.126 30.300 0.007 0.000 0.854 374 R HN 0.583 nan 8.270 nan 0.000 0.436 375 G N 1.186 109.980 108.800 -0.010 0.000 2.459 375 G HA2 -0.238 3.715 3.960 -0.010 0.000 0.217 375 G HA3 -0.238 3.715 3.960 -0.010 0.000 0.217 375 G C 1.460 176.348 174.900 -0.020 0.000 1.183 375 G CA 0.640 45.733 45.100 -0.012 0.000 0.776 375 G HN 0.155 nan 8.290 nan 0.000 0.552 376 L N -0.260 120.946 121.223 -0.029 0.000 2.141 376 L HA 0.013 4.347 4.340 -0.010 0.000 0.209 376 L C 3.126 179.972 176.870 -0.041 0.000 1.094 376 L CA 0.733 55.550 54.840 -0.038 0.000 0.763 376 L CB -0.312 41.717 42.059 -0.050 0.000 0.908 376 L HN 0.147 nan 8.230 nan 0.000 0.437 377 R N 0.197 120.673 120.500 -0.041 0.000 2.092 377 R HA -0.057 4.277 4.340 -0.010 0.000 0.231 377 R C 2.423 178.708 176.300 -0.025 0.000 1.119 377 R CA 1.222 57.299 56.100 -0.039 0.000 0.970 377 R CB -0.413 29.863 30.300 -0.039 0.000 0.864 377 R HN 0.318 nan 8.270 nan 0.000 0.440 378 A N 1.082 123.890 122.820 -0.019 0.000 2.014 378 A HA 0.026 4.340 4.320 -0.010 0.000 0.218 378 A C 2.245 179.820 177.584 -0.014 0.000 1.163 378 A CA 1.359 53.388 52.037 -0.013 0.000 0.652 378 A CB -0.283 18.712 19.000 -0.009 0.000 0.808 378 A HN 0.363 nan 8.150 nan 0.000 0.449 379 A N -0.289 122.520 122.820 -0.018 0.000 1.970 379 A HA 0.266 4.580 4.320 -0.010 0.000 0.216 379 A C 1.224 178.796 177.584 -0.020 0.000 1.170 379 A CA 1.128 53.154 52.037 -0.018 0.000 0.645 379 A CB -0.069 18.920 19.000 -0.020 0.000 0.816 379 A HN 0.749 nan 8.150 nan 0.000 0.447 380 R N -3.478 117.007 120.500 -0.024 0.000 2.741 380 R HA 0.538 4.872 4.340 -0.010 0.000 0.274 380 R C 0.126 176.409 176.300 -0.028 0.000 1.029 380 R CA -0.408 55.677 56.100 -0.025 0.000 0.880 380 R CB 0.152 30.435 30.300 -0.029 0.000 1.264 380 R HN 0.155 nan 8.270 nan 0.000 0.465 381 G N 0.518 109.302 108.800 -0.026 0.000 2.547 381 G HA2 0.533 4.487 3.960 -0.010 0.000 0.291 381 G HA3 0.533 4.487 3.960 -0.010 0.000 0.291 381 G C -2.191 172.687 174.900 -0.037 0.000 1.211 381 G CA -1.486 43.597 45.100 -0.028 0.000 0.950 381 G HN 0.553 nan 8.290 nan 0.000 0.504 382 P HA 0.162 nan 4.420 nan 0.000 0.274 382 P C -0.109 177.166 177.300 -0.042 0.000 1.231 382 P CA -0.178 62.893 63.100 -0.048 0.000 0.790 382 P CB 1.369 33.044 31.700 -0.042 0.000 0.951 383 S N 1.053 116.720 115.700 -0.054 0.000 2.565 383 S HA 0.101 4.565 4.470 -0.010 0.000 0.274 383 S C 0.811 175.397 174.600 -0.025 0.000 1.309 383 S CA -0.408 57.765 58.200 -0.046 0.000 1.043 383 S CB -0.529 62.627 63.200 -0.073 0.000 0.939 383 S HN 0.493 nan 8.310 nan 0.000 0.504 384 N N 2.829 121.525 118.700 -0.007 0.000 2.234 384 N HA 0.317 5.051 4.740 -0.010 0.000 0.227 384 N C -0.028 175.501 175.510 0.032 0.000 1.151 384 N CA -0.061 52.996 53.050 0.011 0.000 0.865 384 N CB 0.319 38.810 38.487 0.007 0.000 1.066 384 N HN 0.685 nan 8.380 nan 0.000 0.515 385 A N 0.074 122.918 122.820 0.040 0.000 2.445 385 A HA 0.426 4.740 4.320 -0.010 0.000 0.242 385 A C 0.638 178.322 177.584 0.167 0.000 1.075 385 A CA 0.034 52.120 52.037 0.082 0.000 0.777 385 A CB -0.060 18.982 19.000 0.070 0.000 1.013 385 A HN 0.444 nan 8.150 nan 0.000 0.493 386 T N -0.381 114.251 114.554 0.129 0.000 2.950 386 T HA 0.484 4.828 4.350 -0.010 0.000 0.288 386 T C 1.083 175.750 174.700 -0.055 0.000 1.035 386 T CA -0.239 61.890 62.100 0.048 0.000 1.028 386 T CB 0.981 69.838 68.868 -0.019 0.000 1.109 386 T HN 0.558 nan 8.240 nan 0.000 0.514 387 I N 0.521 120.786 120.570 -0.509 0.000 2.315 387 I HA -0.103 4.060 4.170 -0.010 0.000 0.248 387 I C 2.221 178.202 176.117 -0.226 0.000 1.117 387 I CA 1.538 62.403 61.300 -0.725 0.000 1.404 387 I CB -0.083 37.276 38.000 -1.068 0.000 1.071 387 I HN 0.796 nan 8.210 nan 0.000 0.419 388 E N 0.633 120.740 120.200 -0.155 0.000 2.049 388 E HA -0.314 4.030 4.350 -0.010 0.000 0.198 388 E C 2.155 178.741 176.600 -0.024 0.000 1.007 388 E CA 1.786 58.146 56.400 -0.067 0.000 0.809 388 E CB -0.292 29.377 29.700 -0.051 0.000 0.749 388 E HN 0.566 nan 8.360 nan 0.000 0.450 389 Q N -0.138 119.658 119.800 -0.008 0.000 2.061 389 Q HA -0.152 4.182 4.340 -0.010 0.000 0.204 389 Q C 2.247 178.270 176.000 0.039 0.000 0.984 389 Q CA 1.392 57.206 55.803 0.019 0.000 0.846 389 Q CB -0.148 28.609 28.738 0.032 0.000 0.902 389 Q HN 0.305 nan 8.270 nan 0.000 0.421 390 L N -0.297 120.968 121.223 0.071 0.000 2.162 390 L HA -0.069 4.265 4.340 -0.010 0.000 0.205 390 L C 1.121 178.044 176.870 0.087 0.000 1.086 390 L CA 0.679 55.579 54.840 0.100 0.000 0.778 390 L CB -0.090 42.079 42.059 0.182 0.000 0.928 390 L HN 0.129 nan 8.230 nan 0.000 0.446 391 D N -0.469 119.974 120.400 0.071 0.000 2.389 391 D HA 0.253 4.887 4.640 -0.010 0.000 0.206 391 D C 0.979 177.300 176.300 0.035 0.000 1.055 391 D CA 0.842 54.881 54.000 0.066 0.000 0.856 391 D CB 0.790 41.638 40.800 0.079 0.000 0.957 391 D HN 0.299 nan 8.370 nan 0.000 0.509 392 G N 0.000 108.811 108.800 0.018 0.000 5.446 392 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 392 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 392 G CA 0.000 45.106 45.100 0.010 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925