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 1z1g_1_A DATA FIRST_RESID 8 DATA SEQUENCE ERRDLPPNLY IRNNGYYCYR DPRTGKEFGL GRDRRIAITE AIQANIELFS DATA SEQUENCE GHKHKPLTAR INSDNSVTLH SWLDRYEKIL ASRGIKQKTL INYXSKIKAI DATA SEQUENCE RRGLPDAPLE DITTKEIAAX LNGYIDEGKA ASAKLIRSTL SDAFREAIAE DATA SEQUENCE GHITTNHVAA TRAAKSEVRR SRLTADEYLK IYQAAESSPC WLRLAXELAV DATA SEQUENCE VTGQRVGDLC EXKWSDIVDG YLYVEQSKTG VKIAIPTALH IDALGISXKE DATA SEQUENCE TLDKCKEILG GETIIASTRR EPLSSGTVSR YFXRARKASG LSFEGDPPTF DATA SEQUENCE HELRSLSARL YEKQISDKFA QHLLGHKSDT XASQFRDDRG REWDKIEIK 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.601 176.600 0.001 0.000 1.382 8 E CA 0.000 56.400 56.400 0.001 0.000 0.976 8 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 9 R N -0.312 120.188 120.500 0.000 0.000 2.977 9 R HA 0.473 4.815 4.340 0.003 0.000 0.161 9 R C 0.152 176.451 176.300 -0.002 0.000 0.805 9 R CA 0.934 57.035 56.100 0.001 0.000 1.044 9 R CB 0.749 31.050 30.300 0.002 0.000 1.433 9 R HN 0.661 nan 8.270 nan 0.000 0.570 10 R N 0.375 120.872 120.500 -0.005 0.000 2.663 10 R HA 0.239 4.581 4.340 0.003 0.000 0.267 10 R C -1.683 174.608 176.300 -0.014 0.000 1.038 10 R CA -0.793 55.300 56.100 -0.012 0.000 0.886 10 R CB 0.541 30.833 30.300 -0.013 0.000 1.249 10 R HN 0.028 nan 8.270 nan 0.000 0.463 11 D N 1.432 121.818 120.400 -0.024 0.000 2.755 11 D HA 0.083 4.725 4.640 0.003 0.000 0.257 11 D C -0.331 175.950 176.300 -0.031 0.000 1.291 11 D CA -0.509 53.476 54.000 -0.025 0.000 0.836 11 D CB 0.409 41.193 40.800 -0.026 0.000 1.059 11 D HN 0.271 nan 8.370 nan 0.000 0.486 12 L N 3.425 124.632 121.223 -0.027 0.000 2.774 12 L HA 0.076 4.418 4.340 0.003 0.000 0.279 12 L C -1.906 174.970 176.870 0.010 0.000 1.137 12 L CA -0.833 53.995 54.840 -0.020 0.000 1.021 12 L CB -0.254 41.810 42.059 0.008 0.000 1.366 12 L HN -0.053 nan 8.230 nan 0.000 0.471 13 P HA 0.063 nan 4.420 nan 0.000 0.261 13 P C -2.505 174.843 177.300 0.079 0.000 1.183 13 P CA -0.969 62.148 63.100 0.027 0.000 0.761 13 P CB -0.200 31.507 31.700 0.012 0.000 0.785 14 P HA -0.098 nan 4.420 nan 0.000 0.267 14 P C 0.614 177.994 177.300 0.133 0.000 1.195 14 P CA 0.604 63.775 63.100 0.119 0.000 0.773 14 P CB 0.131 31.885 31.700 0.090 0.000 0.837 15 N N -1.848 116.946 118.700 0.156 0.000 2.921 15 N HA -0.208 4.534 4.740 0.003 0.000 0.205 15 N C -0.060 175.192 175.510 -0.431 0.000 0.945 15 N CA 0.840 53.845 53.050 -0.075 0.000 1.048 15 N CB -1.419 36.780 38.487 -0.478 0.000 0.981 15 N HN 0.363 nan 8.380 nan 0.000 0.590 16 L N 1.044 122.201 121.223 -0.111 0.000 2.307 16 L HA 0.510 4.851 4.340 0.003 0.000 0.282 16 L C -0.584 176.252 176.870 -0.056 0.000 1.051 16 L CA -0.682 54.044 54.840 -0.189 0.000 0.804 16 L CB 0.643 42.732 42.059 0.050 0.000 1.197 16 L HN 0.102 nan 8.230 nan 0.000 0.431 17 Y N 4.207 124.556 120.300 0.081 0.000 2.605 17 Y HA 0.541 5.093 4.550 0.003 0.000 0.343 17 Y C -0.381 175.580 175.900 0.103 0.000 1.036 17 Y CA -1.278 56.860 58.100 0.063 0.000 1.065 17 Y CB 1.824 40.322 38.460 0.064 0.000 1.288 17 Y HN 0.434 nan 8.280 nan 0.000 0.481 18 I N 1.655 122.394 120.570 0.281 0.000 2.648 18 I HA 0.457 4.629 4.170 0.003 0.000 0.304 18 I C -0.576 175.727 176.117 0.310 0.000 1.009 18 I CA -0.914 60.571 61.300 0.309 0.000 1.114 18 I CB 1.431 39.560 38.000 0.215 0.000 1.293 18 I HN 0.681 nan 8.210 nan 0.000 0.449 19 R N 3.775 124.492 120.500 0.361 0.000 2.691 19 R HA 0.295 4.637 4.340 0.003 0.000 0.259 19 R C 0.805 177.213 176.300 0.180 0.000 1.048 19 R CA -0.696 55.552 56.100 0.247 0.000 1.086 19 R CB 0.810 31.258 30.300 0.247 0.000 1.166 19 R HN 0.672 nan 8.270 nan 0.000 0.526 20 N N 0.977 119.743 118.700 0.109 0.000 2.272 20 N HA -0.151 4.591 4.740 0.003 0.000 0.185 20 N C 0.418 175.972 175.510 0.075 0.000 1.014 20 N CA 1.168 54.263 53.050 0.076 0.000 0.870 20 N CB 0.159 38.672 38.487 0.042 0.000 0.975 20 N HN 0.423 nan 8.380 nan 0.000 0.433 21 N N -0.536 118.210 118.700 0.078 0.000 2.254 21 N HA 0.066 4.807 4.740 0.003 0.000 0.190 21 N C 0.778 176.329 175.510 0.067 0.000 1.107 21 N CA 0.502 53.587 53.050 0.058 0.000 0.869 21 N CB 1.240 39.745 38.487 0.031 0.000 0.983 21 N HN 0.154 nan 8.380 nan 0.000 0.487 22 G N 1.224 110.095 108.800 0.118 0.000 2.327 22 G HA2 -0.223 3.739 3.960 0.003 0.000 0.159 22 G HA3 -0.223 3.739 3.960 0.003 0.000 0.159 22 G C -0.780 173.993 174.900 -0.211 0.000 1.056 22 G CA -0.409 44.761 45.100 0.117 0.000 0.751 22 G HN 0.518 nan 8.290 nan 0.000 0.488 23 Y N 0.572 120.781 120.300 -0.153 0.000 2.377 23 Y HA 0.740 5.291 4.550 0.003 0.000 0.339 23 Y C -0.276 175.695 175.900 0.118 0.000 1.011 23 Y CA -1.598 56.346 58.100 -0.261 0.000 1.093 23 Y CB 1.352 39.733 38.460 -0.132 0.000 1.201 23 Y HN 0.181 nan 8.280 nan 0.000 0.455 24 Y N 5.178 125.050 120.300 -0.714 0.000 2.330 24 Y HA 0.555 5.106 4.550 0.003 0.000 0.336 24 Y C -0.008 175.644 175.900 -0.414 0.000 1.036 24 Y CA -1.072 56.793 58.100 -0.392 0.000 1.125 24 Y CB 1.187 39.474 38.460 -0.289 0.000 1.194 24 Y HN 0.776 nan 8.280 nan 0.000 0.469 25 C N 1.287 120.678 119.300 0.152 0.000 2.994 25 C HA 0.593 5.055 4.460 0.003 0.000 0.305 25 C C -1.250 173.755 174.990 0.025 0.000 1.251 25 C CA -1.391 57.728 59.018 0.168 0.000 1.478 25 C CB 0.737 28.680 27.740 0.338 0.000 1.922 25 C HN 0.781 nan 8.230 nan 0.000 0.472 26 Y N 1.492 121.749 120.300 -0.072 0.000 2.446 26 Y HA 0.718 5.270 4.550 0.003 0.000 0.338 26 Y C 0.121 175.976 175.900 -0.076 0.000 1.055 26 Y CA -0.815 57.194 58.100 -0.151 0.000 1.101 26 Y CB 0.960 39.420 38.460 0.000 0.000 1.221 26 Y HN 0.894 nan 8.280 nan 0.000 0.460 27 R N 4.710 124.909 120.500 -0.501 0.000 2.409 27 R HA 0.198 4.540 4.340 0.003 0.000 0.313 27 R C -1.518 174.616 176.300 -0.278 0.000 0.953 27 R CA -0.578 55.369 56.100 -0.254 0.000 0.849 27 R CB 0.864 31.113 30.300 -0.084 0.000 1.171 27 R HN 0.821 nan 8.270 nan 0.000 0.458 28 D N 6.080 126.494 120.400 0.024 0.000 2.371 28 D HA 0.080 4.722 4.640 0.003 0.000 0.256 28 D C -1.571 174.746 176.300 0.028 0.000 1.193 28 D CA -1.862 52.176 54.000 0.063 0.000 0.881 28 D CB 1.572 42.538 40.800 0.276 0.000 1.143 28 D HN 0.318 nan 8.370 nan 0.000 0.473 29 P HA 0.014 nan 4.420 nan 0.000 0.245 29 P C 1.174 178.493 177.300 0.031 0.000 1.206 29 P CA 0.218 63.332 63.100 0.023 0.000 0.781 29 P CB 0.415 32.127 31.700 0.020 0.000 0.994 30 R N 1.186 121.711 120.500 0.043 0.000 2.062 30 R HA -0.088 4.254 4.340 0.003 0.000 0.231 30 R C 2.167 178.497 176.300 0.049 0.000 1.136 30 R CA 2.612 58.739 56.100 0.045 0.000 0.948 30 R CB -0.937 29.400 30.300 0.060 0.000 0.845 30 R HN 0.181 nan 8.270 nan 0.000 0.430 31 T N -4.052 110.545 114.554 0.071 0.000 2.901 31 T HA 0.247 4.599 4.350 0.003 0.000 0.252 31 T C 1.561 176.280 174.700 0.032 0.000 1.035 31 T CA 1.005 63.143 62.100 0.064 0.000 1.142 31 T CB 0.320 69.257 68.868 0.114 0.000 0.869 31 T HN 0.504 nan 8.240 nan 0.000 0.442 32 G N 1.076 109.893 108.800 0.028 0.000 2.253 32 G HA2 -0.145 3.817 3.960 0.003 0.000 0.209 32 G HA3 -0.145 3.817 3.960 0.003 0.000 0.209 32 G C -0.001 174.880 174.900 -0.032 0.000 0.997 32 G CA -0.167 44.938 45.100 0.008 0.000 0.640 32 G HN 0.606 nan 8.290 nan 0.000 0.496 33 K N 1.814 122.167 120.400 -0.079 0.000 2.401 33 K HA 0.467 4.789 4.320 0.003 0.000 0.278 33 K C 0.550 176.836 176.600 -0.523 0.000 1.018 33 K CA -0.017 56.103 56.287 -0.279 0.000 0.981 33 K CB 0.832 33.136 32.500 -0.327 0.000 0.933 33 K HN 0.397 nan 8.250 nan 0.000 0.477 34 E N 1.570 121.432 120.200 -0.563 0.000 2.280 34 E HA 0.453 4.805 4.350 0.003 0.000 0.264 34 E C -0.451 175.687 176.600 -0.770 0.000 1.064 34 E CA -0.462 55.693 56.400 -0.409 0.000 0.900 34 E CB 0.755 30.365 29.700 -0.150 0.000 1.123 34 E HN 0.255 nan 8.360 nan 0.000 0.418 35 F N -1.278 118.741 119.950 0.114 0.000 2.599 35 F HA 0.434 4.963 4.527 0.003 0.000 0.311 35 F C 0.705 176.618 175.800 0.189 0.000 1.076 35 F CA -1.101 56.980 58.000 0.135 0.000 0.937 35 F CB 1.705 40.773 39.000 0.113 0.000 1.282 35 F HN 0.370 nan 8.300 nan 0.000 0.460 36 G N 1.934 110.986 108.800 0.420 0.000 2.339 36 G HA2 0.505 4.467 3.960 0.003 0.000 0.287 36 G HA3 0.505 4.467 3.960 0.003 0.000 0.287 36 G C 0.134 175.144 174.900 0.184 0.000 1.163 36 G CA -0.373 44.980 45.100 0.421 0.000 0.872 36 G HN 0.642 nan 8.290 nan 0.000 0.464 37 L N 2.097 123.297 121.223 -0.038 0.000 2.546 37 L HA 0.554 4.896 4.340 0.003 0.000 0.185 37 L C 1.496 178.282 176.870 -0.140 0.000 1.247 37 L CA 0.785 55.561 54.840 -0.106 0.000 0.848 37 L CB -0.380 41.608 42.059 -0.120 0.000 1.133 37 L HN 0.718 nan 8.230 nan 0.000 0.504 38 G N -1.248 107.370 108.800 -0.304 0.000 2.498 38 G HA2 0.120 4.082 3.960 0.003 0.000 0.181 38 G HA3 0.120 4.082 3.960 0.003 0.000 0.181 38 G C -0.440 174.259 174.900 -0.334 0.000 1.169 38 G CA -0.430 44.548 45.100 -0.203 0.000 0.992 38 G HN -0.141 nan 8.290 nan 0.000 0.490 39 R N 0.299 120.665 120.500 -0.223 0.000 2.250 39 R HA 0.278 4.620 4.340 0.003 0.000 0.194 39 R C 0.193 176.376 176.300 -0.195 0.000 0.927 39 R CA -0.056 55.865 56.100 -0.297 0.000 1.052 39 R CB 0.047 30.256 30.300 -0.153 0.000 1.055 39 R HN 0.517 nan 8.270 nan 0.000 0.537 40 D N 1.587 121.957 120.400 -0.051 0.000 2.402 40 D HA 0.012 4.654 4.640 0.003 0.000 0.235 40 D C 1.047 177.428 176.300 0.135 0.000 1.226 40 D CA -0.013 54.010 54.000 0.039 0.000 0.918 40 D CB 0.696 41.497 40.800 0.002 0.000 1.043 40 D HN -0.011 nan 8.370 nan 0.000 0.506 41 R N 3.545 124.201 120.500 0.260 0.000 2.159 41 R HA -0.261 4.081 4.340 0.003 0.000 0.249 41 R C 2.113 178.437 176.300 0.040 0.000 1.136 41 R CA 1.916 58.130 56.100 0.189 0.000 0.951 41 R CB 0.115 30.495 30.300 0.133 0.000 0.876 41 R HN 0.487 nan 8.270 nan 0.000 0.440 42 R N -0.283 120.235 120.500 0.031 0.000 2.133 42 R HA -0.195 4.146 4.340 0.003 0.000 0.245 42 R C 2.206 178.497 176.300 -0.015 0.000 1.137 42 R CA 1.814 57.914 56.100 -0.000 0.000 0.947 42 R CB -0.674 29.628 30.300 0.003 0.000 0.865 42 R HN 0.285 nan 8.270 nan 0.000 0.437 43 I N 0.967 121.533 120.570 -0.007 0.000 2.500 43 I HA -0.044 4.128 4.170 0.003 0.000 0.252 43 I C 2.631 178.720 176.117 -0.046 0.000 1.142 43 I CA 0.736 62.019 61.300 -0.030 0.000 1.451 43 I CB -1.508 36.476 38.000 -0.027 0.000 1.093 43 I HN 0.177 nan 8.210 nan 0.000 0.430 44 A N 1.748 124.556 122.820 -0.020 0.000 1.841 44 A HA -0.208 4.114 4.320 0.003 0.000 0.216 44 A C 2.313 179.845 177.584 -0.087 0.000 1.199 44 A CA 1.420 53.435 52.037 -0.037 0.000 0.621 44 A CB -0.892 18.133 19.000 0.040 0.000 0.835 44 A HN 0.229 nan 8.150 nan 0.000 0.445 45 I N -0.326 120.198 120.570 -0.078 0.000 2.132 45 I HA -0.360 3.812 4.170 0.003 0.000 0.238 45 I C 2.621 178.679 176.117 -0.099 0.000 1.012 45 I CA 2.608 63.857 61.300 -0.085 0.000 1.288 45 I CB -1.505 36.456 38.000 -0.065 0.000 0.997 45 I HN 0.372 nan 8.210 nan 0.000 0.402 46 T N 0.898 115.400 114.554 -0.088 0.000 2.570 46 T HA -0.222 4.130 4.350 0.003 0.000 0.266 46 T C 1.721 176.340 174.700 -0.137 0.000 1.071 46 T CA 1.860 63.903 62.100 -0.095 0.000 1.172 46 T CB -0.210 68.612 68.868 -0.076 0.000 0.864 46 T HN 0.371 nan 8.240 nan 0.000 0.421 47 E N 0.908 121.012 120.200 -0.160 0.000 2.153 47 E HA -0.099 4.253 4.350 0.003 0.000 0.194 47 E C 2.482 178.882 176.600 -0.333 0.000 0.988 47 E CA 1.017 57.283 56.400 -0.223 0.000 0.811 47 E CB -0.407 29.168 29.700 -0.208 0.000 0.746 47 E HN 0.534 nan 8.360 nan 0.000 0.466 48 A N 2.251 124.876 122.820 -0.325 0.000 1.851 48 A HA -0.207 4.114 4.320 0.003 0.000 0.216 48 A C 2.329 179.730 177.584 -0.304 0.000 1.195 48 A CA 1.665 53.445 52.037 -0.428 0.000 0.622 48 A CB -0.834 18.049 19.000 -0.196 0.000 0.831 48 A HN 0.200 nan 8.150 nan 0.000 0.444 49 I N -1.029 119.440 120.570 -0.169 0.000 2.163 49 I HA -0.328 3.844 4.170 0.003 0.000 0.243 49 I C 2.664 178.704 176.117 -0.129 0.000 1.085 49 I CA 1.676 62.905 61.300 -0.118 0.000 1.347 49 I CB -1.234 36.711 38.000 -0.092 0.000 1.044 49 I HN 0.422 nan 8.210 nan 0.000 0.408 50 Q N 0.960 120.670 119.800 -0.149 0.000 2.142 50 Q HA -0.291 4.050 4.340 0.003 0.000 0.213 50 Q C 2.442 178.373 176.000 -0.114 0.000 1.004 50 Q CA 2.622 58.347 55.803 -0.130 0.000 0.883 50 Q CB -0.330 28.307 28.738 -0.167 0.000 0.939 50 Q HN 0.675 nan 8.270 nan 0.000 0.413 51 A N 0.887 123.592 122.820 -0.193 0.000 1.930 51 A HA -0.169 4.153 4.320 0.003 0.000 0.217 51 A C 1.695 179.353 177.584 0.123 0.000 1.175 51 A CA 1.505 53.481 52.037 -0.101 0.000 0.627 51 A CB -0.399 18.314 19.000 -0.477 0.000 0.815 51 A HN 0.348 nan 8.150 nan 0.000 0.443 52 N N -0.290 118.467 118.700 0.095 0.000 2.381 52 N HA -0.020 4.722 4.740 0.003 0.000 0.182 52 N C 1.422 176.917 175.510 -0.026 0.000 1.025 52 N CA 0.771 53.877 53.050 0.093 0.000 0.888 52 N CB -0.327 38.150 38.487 -0.017 0.000 0.965 52 N HN 0.602 nan 8.380 nan 0.000 0.438 53 I N 0.572 121.128 120.570 -0.023 0.000 2.277 53 I HA -0.180 3.991 4.170 0.003 0.000 0.243 53 I C 2.410 178.602 176.117 0.124 0.000 1.094 53 I CA 0.981 62.272 61.300 -0.016 0.000 1.393 53 I CB -0.019 37.946 38.000 -0.058 0.000 1.078 53 I HN 0.138 nan 8.210 nan 0.000 0.417 54 E N 1.254 121.524 120.200 0.116 0.000 2.049 54 E HA -0.308 4.044 4.350 0.003 0.000 0.198 54 E C 2.301 179.017 176.600 0.194 0.000 1.007 54 E CA 1.817 58.299 56.400 0.137 0.000 0.809 54 E CB -0.590 29.169 29.700 0.098 0.000 0.749 54 E HN 0.484 nan 8.360 nan 0.000 0.450 55 L N -0.262 121.116 121.223 0.258 0.000 2.151 55 L HA -0.211 4.131 4.340 0.003 0.000 0.215 55 L C 2.068 179.083 176.870 0.242 0.000 1.084 55 L CA 1.474 56.474 54.840 0.267 0.000 0.764 55 L CB -0.227 42.115 42.059 0.472 0.000 0.891 55 L HN 0.127 nan 8.230 nan 0.000 0.435 56 F N -2.540 117.440 119.950 0.050 0.000 2.727 56 F HA 0.139 4.668 4.527 0.003 0.000 0.302 56 F C 1.553 177.384 175.800 0.051 0.000 1.097 56 F CA 0.423 58.449 58.000 0.043 0.000 1.330 56 F CB 0.208 39.230 39.000 0.035 0.000 1.084 56 F HN 0.101 nan 8.300 nan 0.000 0.578 57 S N -1.692 114.130 115.700 0.202 0.000 2.967 57 S HA 0.359 4.831 4.470 0.003 0.000 0.236 57 S C 1.325 176.019 174.600 0.157 0.000 0.804 57 S CA 0.329 58.632 58.200 0.172 0.000 1.223 57 S CB -0.691 62.636 63.200 0.210 0.000 1.268 57 S HN 0.515 nan 8.310 nan 0.000 0.573 58 G N 2.178 111.046 108.800 0.115 0.000 3.403 58 G HA2 -0.429 3.532 3.960 0.003 0.000 0.226 58 G HA3 -0.429 3.532 3.960 0.003 0.000 0.226 58 G C 0.197 175.173 174.900 0.127 0.000 1.312 58 G CA 0.875 46.028 45.100 0.088 0.000 1.060 58 G HN 1.060 nan 8.290 nan 0.000 0.574 59 H N 2.119 121.214 119.070 0.040 0.000 3.179 59 H HA 0.161 4.719 4.556 0.003 0.000 0.274 59 H C 0.388 175.744 175.328 0.047 0.000 0.863 59 H CA 1.013 57.084 56.048 0.039 0.000 1.415 59 H CB 0.168 29.954 29.762 0.041 0.000 1.297 59 H HN 0.353 nan 8.280 nan 0.000 0.538 60 K N 3.767 124.339 120.400 0.286 0.000 2.422 60 K HA 0.062 4.383 4.320 0.003 0.000 0.251 60 K C -0.851 175.883 176.600 0.224 0.000 0.933 60 K CA -0.886 55.512 56.287 0.185 0.000 0.798 60 K CB 1.858 34.428 32.500 0.116 0.000 1.238 60 K HN 0.694 nan 8.250 nan 0.000 0.428 61 H N 2.945 122.035 119.070 0.033 0.000 3.289 61 H HA 0.067 4.625 4.556 0.003 0.000 0.248 61 H C -0.794 174.543 175.328 0.015 0.000 1.175 61 H CA 0.168 56.222 56.048 0.011 0.000 1.496 61 H CB 0.295 30.038 29.762 -0.032 0.000 1.571 61 H HN 0.165 nan 8.280 nan 0.000 0.495 62 K N 6.628 127.171 120.400 0.238 0.000 2.183 62 K HA 0.234 4.556 4.320 0.003 0.000 0.274 62 K C -2.219 174.499 176.600 0.197 0.000 1.009 62 K CA -1.935 54.464 56.287 0.187 0.000 0.888 62 K CB 1.179 33.733 32.500 0.090 0.000 1.078 62 K HN 0.574 nan 8.250 nan 0.000 0.459 63 P HA -0.250 nan 4.420 nan 0.000 0.273 63 P C 0.227 177.569 177.300 0.069 0.000 1.159 63 P CA 0.233 63.407 63.100 0.123 0.000 0.756 63 P CB 0.375 32.114 31.700 0.064 0.000 0.753 64 L N 3.304 124.564 121.223 0.062 0.000 2.131 64 L HA -0.074 4.268 4.340 0.003 0.000 0.206 64 L C 1.983 178.865 176.870 0.020 0.000 1.087 64 L CA 2.060 56.917 54.840 0.030 0.000 0.767 64 L CB -1.604 40.475 42.059 0.032 0.000 0.917 64 L HN 0.413 nan 8.230 nan 0.000 0.441 65 T N 0.477 115.046 114.554 0.025 0.000 2.469 65 T HA -0.337 4.015 4.350 0.003 0.000 0.254 65 T C 1.845 176.553 174.700 0.014 0.000 1.214 65 T CA 2.045 64.154 62.100 0.017 0.000 1.202 65 T CB -1.133 67.746 68.868 0.018 0.000 0.864 65 T HN 0.479 nan 8.240 nan 0.000 0.408 66 A N 1.753 124.584 122.820 0.019 0.000 1.862 66 A HA -0.270 4.052 4.320 0.003 0.000 0.217 66 A C 2.172 179.760 177.584 0.007 0.000 1.251 66 A CA 2.521 54.567 52.037 0.015 0.000 0.673 66 A CB -1.188 17.827 19.000 0.024 0.000 0.843 66 A HN 0.505 nan 8.150 nan 0.000 0.458 67 R N -0.903 119.601 120.500 0.007 0.000 2.502 67 R HA -0.189 4.153 4.340 0.003 0.000 0.250 67 R C 1.438 177.735 176.300 -0.005 0.000 1.220 67 R CA 1.282 57.380 56.100 -0.004 0.000 1.104 67 R CB -0.488 29.805 30.300 -0.012 0.000 0.828 67 R HN 0.714 nan 8.270 nan 0.000 0.506 68 I N -0.791 119.778 120.570 -0.001 0.000 2.962 68 I HA -0.136 4.035 4.170 0.003 0.000 0.246 68 I C 1.442 177.557 176.117 -0.004 0.000 1.091 68 I CA 0.136 61.434 61.300 -0.003 0.000 1.469 68 I CB -0.104 37.896 38.000 -0.001 0.000 1.324 68 I HN 0.066 nan 8.210 nan 0.000 0.461 69 N N 0.861 119.559 118.700 -0.003 0.000 2.513 69 N HA -0.123 4.619 4.740 0.003 0.000 0.187 69 N C 1.574 177.079 175.510 -0.009 0.000 1.056 69 N CA 1.283 54.330 53.050 -0.005 0.000 0.907 69 N CB -0.171 38.313 38.487 -0.005 0.000 0.954 69 N HN 0.301 nan 8.380 nan 0.000 0.445 70 S N -0.309 115.385 115.700 -0.010 0.000 2.492 70 S HA 0.032 4.504 4.470 0.003 0.000 0.218 70 S C 1.026 175.615 174.600 -0.018 0.000 1.016 70 S CA -0.037 58.153 58.200 -0.016 0.000 0.916 70 S CB 0.317 63.508 63.200 -0.015 0.000 0.791 70 S HN 0.122 nan 8.310 nan 0.000 0.513 71 D N 2.210 122.602 120.400 -0.013 0.000 2.336 71 D HA 0.085 4.727 4.640 0.003 0.000 0.229 71 D C 0.839 177.133 176.300 -0.011 0.000 1.061 71 D CA 0.379 54.371 54.000 -0.013 0.000 0.875 71 D CB -0.210 40.583 40.800 -0.011 0.000 0.904 71 D HN 0.718 nan 8.370 nan 0.000 0.525 72 N N -2.856 115.838 118.700 -0.010 0.000 2.028 72 N HA 0.059 4.801 4.740 0.003 0.000 0.230 72 N C -0.293 175.213 175.510 -0.006 0.000 1.354 72 N CA -0.378 52.671 53.050 -0.002 0.000 0.855 72 N CB 0.572 39.067 38.487 0.014 0.000 1.111 72 N HN -0.240 nan 8.380 nan 0.000 0.480 73 S N 1.749 117.437 115.700 -0.020 0.000 2.464 73 S HA 0.331 4.803 4.470 0.003 0.000 0.313 73 S C 1.144 175.682 174.600 -0.104 0.000 1.078 73 S CA -0.795 57.387 58.200 -0.030 0.000 1.096 73 S CB 0.568 63.762 63.200 -0.010 0.000 1.032 73 S HN 0.229 nan 8.310 nan 0.000 0.498 74 V N 2.620 122.401 119.914 -0.221 0.000 2.279 74 V HA 0.057 4.179 4.120 0.003 0.000 0.136 74 V C 1.089 177.112 176.094 -0.119 0.000 0.726 74 V CA 0.559 62.726 62.300 -0.223 0.000 1.184 74 V CB -0.668 30.929 31.823 -0.376 0.000 0.757 74 V HN 0.712 nan 8.190 nan 0.000 0.443 75 T N -2.345 112.161 114.554 -0.080 0.000 3.159 75 T HA 0.446 4.798 4.350 0.003 0.000 0.343 75 T C -0.100 174.646 174.700 0.076 0.000 1.364 75 T CA -0.512 61.586 62.100 -0.004 0.000 1.102 75 T CB 1.056 69.927 68.868 0.006 0.000 1.263 75 T HN 0.346 nan 8.240 nan 0.000 0.477 76 L N 3.620 124.910 121.223 0.112 0.000 1.963 76 L HA -0.093 4.249 4.340 0.003 0.000 0.220 76 L C 2.585 179.586 176.870 0.219 0.000 1.076 76 L CA 2.158 57.103 54.840 0.176 0.000 0.772 76 L CB -0.795 41.401 42.059 0.229 0.000 0.892 76 L HN 0.801 nan 8.230 nan 0.000 0.435 77 H N -1.787 117.326 119.070 0.072 0.000 2.352 77 H HA -0.142 4.415 4.556 0.003 0.000 0.299 77 H C 2.374 177.738 175.328 0.060 0.000 1.097 77 H CA 1.402 57.486 56.048 0.059 0.000 1.311 77 H CB -0.064 29.720 29.762 0.037 0.000 1.377 77 H HN 0.324 nan 8.280 nan 0.000 0.504 78 S N 0.101 115.911 115.700 0.182 0.000 2.419 78 S HA -0.163 4.309 4.470 0.003 0.000 0.235 78 S C 1.696 176.388 174.600 0.154 0.000 1.019 78 S CA 0.940 59.215 58.200 0.124 0.000 0.982 78 S CB -0.186 63.067 63.200 0.089 0.000 0.789 78 S HN 0.614 nan 8.310 nan 0.000 0.490 79 W N 1.097 122.377 121.300 -0.033 0.000 2.630 79 W HA 0.116 4.778 4.660 0.002 0.000 0.271 79 W C 1.120 177.644 176.519 0.008 0.000 1.244 79 W CA 0.080 57.398 57.345 -0.046 0.000 1.353 79 W CB -0.213 29.184 29.460 -0.105 0.000 1.080 79 W HN 0.218 nan 8.180 nan 0.000 0.594 80 L N 1.307 122.451 121.223 -0.131 0.000 2.046 80 L HA -0.253 4.089 4.340 0.003 0.000 0.208 80 L C 2.008 178.779 176.870 -0.164 0.000 1.077 80 L CA 2.149 56.878 54.840 -0.185 0.000 0.747 80 L CB -1.047 40.976 42.059 -0.059 0.000 0.896 80 L HN -0.153 nan 8.230 nan 0.000 0.432 81 D N -0.536 119.805 120.400 -0.099 0.000 2.116 81 D HA -0.246 4.396 4.640 0.003 0.000 0.193 81 D C 2.285 178.487 176.300 -0.164 0.000 0.998 81 D CA 1.362 55.310 54.000 -0.086 0.000 0.836 81 D CB -0.007 40.778 40.800 -0.026 0.000 0.951 81 D HN 0.119 nan 8.370 nan 0.000 0.449 82 R N -0.859 119.488 120.500 -0.255 0.000 2.119 82 R HA -0.123 4.219 4.340 0.003 0.000 0.222 82 R C 2.017 178.010 176.300 -0.511 0.000 1.088 82 R CA 0.759 56.660 56.100 -0.332 0.000 0.984 82 R CB -0.683 29.467 30.300 -0.251 0.000 0.884 82 R HN 0.200 nan 8.270 nan 0.000 0.447 83 Y N 2.139 121.875 120.300 -0.939 0.000 2.040 83 Y HA -0.294 4.257 4.550 0.003 0.000 0.275 83 Y C 1.661 177.305 175.900 -0.426 0.000 1.171 83 Y CA 2.306 59.942 58.100 -0.773 0.000 1.123 83 Y CB -0.560 37.527 38.460 -0.622 0.000 0.963 83 Y HN 0.208 nan 8.280 nan 0.000 0.493 84 E N 0.194 120.218 120.200 -0.294 0.000 2.110 84 E HA -0.372 3.979 4.350 0.003 0.000 0.225 84 E C 2.154 178.565 176.600 -0.314 0.000 1.063 84 E CA 2.505 58.728 56.400 -0.295 0.000 0.906 84 E CB -0.450 29.154 29.700 -0.162 0.000 0.795 84 E HN 0.495 nan 8.360 nan 0.000 0.479 85 K N 0.191 120.448 120.400 -0.239 0.000 2.113 85 K HA -0.151 4.171 4.320 0.003 0.000 0.208 85 K C 2.224 178.700 176.600 -0.207 0.000 1.047 85 K CA 1.217 57.392 56.287 -0.186 0.000 0.928 85 K CB -0.230 32.188 32.500 -0.137 0.000 0.716 85 K HN 0.179 nan 8.250 nan 0.000 0.446 86 I N 0.832 121.245 120.570 -0.261 0.000 2.361 86 I HA -0.282 3.889 4.170 0.003 0.000 0.251 86 I C 1.895 177.854 176.117 -0.265 0.000 1.133 86 I CA 1.000 62.167 61.300 -0.221 0.000 1.413 86 I CB -0.254 37.627 38.000 -0.199 0.000 1.073 86 I HN 0.073 nan 8.210 nan 0.000 0.424 87 L N 0.745 121.725 121.223 -0.406 0.000 1.994 87 L HA -0.185 4.157 4.340 0.003 0.000 0.208 87 L C 2.848 179.563 176.870 -0.259 0.000 1.071 87 L CA 1.674 56.254 54.840 -0.434 0.000 0.745 87 L CB -0.955 40.731 42.059 -0.622 0.000 0.892 87 L HN 0.199 nan 8.230 nan 0.000 0.431 88 A N -0.992 121.701 122.820 -0.211 0.000 2.042 88 A HA -0.241 4.081 4.320 0.003 0.000 0.222 88 A C 2.503 180.025 177.584 -0.103 0.000 1.167 88 A CA 2.287 54.245 52.037 -0.132 0.000 0.649 88 A CB -0.661 18.274 19.000 -0.107 0.000 0.809 88 A HN 0.413 nan 8.150 nan 0.000 0.457 89 S N -1.175 114.458 115.700 -0.112 0.000 2.446 89 S HA -0.028 4.443 4.470 0.003 0.000 0.225 89 S C 1.848 176.406 174.600 -0.070 0.000 1.016 89 S CA 0.527 58.679 58.200 -0.080 0.000 0.943 89 S CB -0.203 62.952 63.200 -0.075 0.000 0.786 89 S HN 0.642 nan 8.310 nan 0.000 0.508 90 R N 0.907 121.352 120.500 -0.092 0.000 2.261 90 R HA -0.024 4.318 4.340 0.003 0.000 0.236 90 R C 1.011 177.288 176.300 -0.039 0.000 1.141 90 R CA 0.588 56.647 56.100 -0.069 0.000 1.001 90 R CB -0.473 29.769 30.300 -0.097 0.000 0.866 90 R HN 0.406 nan 8.270 nan 0.000 0.468 91 G N 1.374 110.151 108.800 -0.038 0.000 2.636 91 G HA2 -0.241 3.721 3.960 0.003 0.000 0.261 91 G HA3 -0.241 3.721 3.960 0.003 0.000 0.261 91 G C -0.359 174.536 174.900 -0.008 0.000 1.018 91 G CA -0.338 44.749 45.100 -0.021 0.000 1.308 91 G HN 0.211 nan 8.290 nan 0.000 0.514 92 I N -0.078 120.490 120.570 -0.004 0.000 3.074 92 I HA 0.470 4.641 4.170 0.003 0.000 0.310 92 I C 0.381 176.507 176.117 0.016 0.000 1.153 92 I CA -1.385 59.926 61.300 0.018 0.000 0.993 92 I CB 2.203 40.224 38.000 0.034 0.000 1.237 92 I HN 0.312 nan 8.210 nan 0.000 0.443 93 K N 2.264 122.677 120.400 0.022 0.000 2.368 93 K HA 0.197 4.519 4.320 0.003 0.000 0.282 93 K C 1.081 177.690 176.600 0.016 0.000 1.035 93 K CA 0.653 56.948 56.287 0.013 0.000 0.973 93 K CB 1.453 33.958 32.500 0.008 0.000 0.957 93 K HN 0.662 nan 8.250 nan 0.000 0.474 94 Q N 3.150 122.954 119.800 0.006 0.000 2.242 94 Q HA -0.307 4.035 4.340 0.003 0.000 0.211 94 Q C 1.777 177.783 176.000 0.010 0.000 0.992 94 Q CA 2.637 58.443 55.803 0.005 0.000 0.889 94 Q CB -0.698 28.039 28.738 -0.002 0.000 0.913 94 Q HN 0.725 nan 8.270 nan 0.000 0.422 95 K N -0.894 119.510 120.400 0.007 0.000 2.242 95 K HA 0.024 4.346 4.320 0.003 0.000 0.200 95 K C 2.248 178.853 176.600 0.008 0.000 1.050 95 K CA 1.342 57.632 56.287 0.005 0.000 0.981 95 K CB -0.197 32.300 32.500 -0.005 0.000 0.795 95 K HN 0.496 nan 8.250 nan 0.000 0.477 96 T N 2.224 116.784 114.554 0.010 0.000 2.592 96 T HA -0.281 4.071 4.350 0.003 0.000 0.267 96 T C 1.664 176.418 174.700 0.090 0.000 1.060 96 T CA 1.849 63.952 62.100 0.004 0.000 1.167 96 T CB -0.670 68.223 68.868 0.041 0.000 0.863 96 T HN 0.247 nan 8.240 nan 0.000 0.431 97 L N 0.282 121.592 121.223 0.146 0.000 2.017 97 L HA -0.255 4.087 4.340 0.003 0.000 0.234 97 L C 2.346 179.295 176.870 0.131 0.000 1.097 97 L CA 2.001 56.932 54.840 0.153 0.000 0.816 97 L CB -0.467 41.625 42.059 0.054 0.000 0.914 97 L HN 0.238 nan 8.230 nan 0.000 0.444 98 I N -0.454 120.155 120.570 0.064 0.000 2.361 98 I HA -0.278 3.894 4.170 0.003 0.000 0.251 98 I C 2.029 178.177 176.117 0.051 0.000 1.133 98 I CA 1.644 62.973 61.300 0.048 0.000 1.413 98 I CB -0.671 37.344 38.000 0.025 0.000 1.073 98 I HN 0.358 nan 8.210 nan 0.000 0.424 99 N N -0.673 118.041 118.700 0.024 0.000 2.013 99 N HA -0.198 4.544 4.740 0.003 0.000 0.195 99 N C 0.541 176.071 175.510 0.032 0.000 1.051 99 N CA 0.954 53.994 53.050 -0.017 0.000 0.851 99 N CB -0.315 38.110 38.487 -0.104 0.000 1.044 99 N HN 0.085 nan 8.380 nan 0.000 0.422 103 K N 1.884 122.335 120.400 0.085 0.000 1.985 103 K HA 0.116 4.438 4.320 0.003 0.000 0.210 103 K C 1.854 178.496 176.600 0.071 0.000 1.047 103 K CA 1.510 57.845 56.287 0.080 0.000 0.932 103 K CB -0.840 31.718 32.500 0.097 0.000 0.716 103 K HN 0.471 nan 8.250 nan 0.000 0.439 104 I N 1.982 122.614 120.570 0.103 0.000 2.195 104 I HA -0.438 3.734 4.170 0.003 0.000 0.232 104 I C 2.714 178.844 176.117 0.021 0.000 0.986 104 I CA 1.940 63.283 61.300 0.071 0.000 1.283 104 I CB -0.458 37.590 38.000 0.080 0.000 0.990 104 I HN 0.256 nan 8.210 nan 0.000 0.390 105 K N 0.239 120.658 120.400 0.031 0.000 2.049 105 K HA -0.370 3.952 4.320 0.003 0.000 0.219 105 K C 2.138 178.754 176.600 0.027 0.000 1.056 105 K CA 2.290 58.593 56.287 0.027 0.000 0.946 105 K CB -0.437 32.089 32.500 0.042 0.000 0.723 105 K HN 0.444 nan 8.250 nan 0.000 0.453 106 A N 1.133 123.978 122.820 0.041 0.000 1.909 106 A HA -0.264 4.058 4.320 0.003 0.000 0.221 106 A C 2.123 179.699 177.584 -0.013 0.000 1.223 106 A CA 2.400 54.461 52.037 0.040 0.000 0.658 106 A CB -0.870 18.148 19.000 0.029 0.000 0.831 106 A HN 0.429 nan 8.150 nan 0.000 0.462 107 I N -1.717 118.830 120.570 -0.039 0.000 2.142 107 I HA -0.258 3.913 4.170 0.003 0.000 0.240 107 I C 2.618 178.688 176.117 -0.079 0.000 1.078 107 I CA 1.749 63.009 61.300 -0.067 0.000 1.343 107 I CB -0.445 37.518 38.000 -0.061 0.000 1.046 107 I HN 0.303 nan 8.210 nan 0.000 0.405 108 R N 1.262 121.680 120.500 -0.135 0.000 2.159 108 R HA -0.269 4.072 4.340 0.003 0.000 0.249 108 R C 2.414 178.762 176.300 0.081 0.000 1.136 108 R CA 2.492 58.457 56.100 -0.225 0.000 0.951 108 R CB -0.363 29.875 30.300 -0.103 0.000 0.876 108 R HN 0.455 nan 8.270 nan 0.000 0.440 109 R N -1.334 119.213 120.500 0.079 0.000 2.275 109 R HA 0.060 4.402 4.340 0.003 0.000 0.199 109 R C 1.752 178.109 176.300 0.096 0.000 0.989 109 R CA 1.273 57.438 56.100 0.109 0.000 1.016 109 R CB 0.043 30.403 30.300 0.100 0.000 0.918 109 R HN 0.278 nan 8.270 nan 0.000 0.473 110 G N 0.787 109.621 108.800 0.056 0.000 2.595 110 G HA2 0.204 4.166 3.960 0.003 0.000 0.213 110 G HA3 0.204 4.166 3.960 0.003 0.000 0.213 110 G C 0.470 175.402 174.900 0.053 0.000 1.141 110 G CA -0.092 45.028 45.100 0.033 0.000 0.806 110 G HN 0.083 nan 8.290 nan 0.000 0.530 111 L N 0.163 121.438 121.223 0.088 0.000 2.333 111 L HA 0.407 4.749 4.340 0.003 0.000 0.263 111 L C -2.383 174.618 176.870 0.218 0.000 1.014 111 L CA -2.118 52.792 54.840 0.117 0.000 0.820 111 L CB 2.603 44.714 42.059 0.087 0.000 1.352 111 L HN -0.164 nan 8.230 nan 0.000 0.421 112 P HA -0.081 nan 4.420 nan 0.000 0.264 112 P C -0.712 176.666 177.300 0.130 0.000 1.179 112 P CA 0.164 63.320 63.100 0.094 0.000 0.763 112 P CB 0.407 32.142 31.700 0.060 0.000 0.806 113 D N 1.657 122.016 120.400 -0.068 0.000 3.085 113 D HA 0.298 4.940 4.640 0.003 0.000 0.243 113 D C 0.353 176.646 176.300 -0.012 0.000 1.232 113 D CA -0.107 53.820 54.000 -0.122 0.000 0.913 113 D CB -0.553 39.966 40.800 -0.468 0.000 1.108 113 D HN 0.273 nan 8.370 nan 0.000 0.468 114 A N 0.997 123.842 122.820 0.042 0.000 2.517 114 A HA 0.760 5.082 4.320 0.003 0.000 0.280 114 A C -2.478 175.116 177.584 0.017 0.000 1.353 114 A CA -1.140 50.907 52.037 0.017 0.000 0.907 114 A CB 0.220 19.231 19.000 0.018 0.000 1.495 114 A HN 0.175 nan 8.150 nan 0.000 0.506 115 P HA 0.430 nan 4.420 nan 0.000 0.286 115 P C 0.436 177.712 177.300 -0.040 0.000 1.261 115 P CA -0.581 62.501 63.100 -0.032 0.000 0.821 115 P CB 0.670 32.351 31.700 -0.031 0.000 1.013 116 L N 1.576 122.736 121.223 -0.105 0.000 1.976 116 L HA -0.271 4.070 4.340 0.003 0.000 0.223 116 L C 2.225 179.055 176.870 -0.066 0.000 1.081 116 L CA 1.980 56.726 54.840 -0.156 0.000 0.784 116 L CB -1.206 40.679 42.059 -0.291 0.000 0.896 116 L HN 0.505 nan 8.230 nan 0.000 0.438 117 E N -0.570 119.598 120.200 -0.053 0.000 2.515 117 E HA -0.197 4.155 4.350 0.003 0.000 0.201 117 E C 0.780 177.427 176.600 0.078 0.000 1.071 117 E CA 1.023 57.435 56.400 0.020 0.000 0.880 117 E CB -0.473 29.227 29.700 -0.001 0.000 0.828 117 E HN 0.581 nan 8.360 nan 0.000 0.540 118 D N 0.844 121.274 120.400 0.049 0.000 2.350 118 D HA 0.140 4.781 4.640 0.003 0.000 0.213 118 D C 0.389 176.727 176.300 0.063 0.000 1.031 118 D CA 0.043 54.071 54.000 0.048 0.000 0.861 118 D CB 0.374 41.187 40.800 0.021 0.000 0.926 118 D HN 0.274 nan 8.370 nan 0.000 0.520 119 I N 0.722 121.355 120.570 0.104 0.000 2.371 119 I HA 0.057 4.229 4.170 0.003 0.000 0.290 119 I C 0.755 176.936 176.117 0.105 0.000 1.028 119 I CA 0.044 61.414 61.300 0.117 0.000 1.345 119 I CB 1.528 39.649 38.000 0.201 0.000 1.407 119 I HN -0.327 nan 8.210 nan 0.000 0.501 120 T N 3.568 118.124 114.554 0.004 0.000 2.859 120 T HA 0.197 4.549 4.350 0.003 0.000 0.281 120 T C 1.259 175.878 174.700 -0.135 0.000 1.005 120 T CA -0.381 61.636 62.100 -0.137 0.000 1.025 120 T CB 1.298 70.064 68.868 -0.169 0.000 0.977 120 T HN 0.794 nan 8.240 nan 0.000 0.458 121 T N 3.814 118.209 114.554 -0.264 0.000 2.572 121 T HA -0.251 4.101 4.350 0.003 0.000 0.258 121 T C 1.872 176.512 174.700 -0.100 0.000 1.154 121 T CA 2.261 64.266 62.100 -0.159 0.000 1.157 121 T CB -0.405 68.339 68.868 -0.207 0.000 0.856 121 T HN 0.686 nan 8.240 nan 0.000 0.443 122 K N 0.670 121.009 120.400 -0.101 0.000 2.074 122 K HA -0.211 4.111 4.320 0.003 0.000 0.209 122 K C 2.314 178.889 176.600 -0.042 0.000 1.048 122 K CA 1.965 58.216 56.287 -0.060 0.000 0.926 122 K CB -0.183 32.288 32.500 -0.049 0.000 0.713 122 K HN 0.531 nan 8.250 nan 0.000 0.444 123 E N 0.502 120.678 120.200 -0.039 0.000 2.097 123 E HA -0.219 4.133 4.350 0.003 0.000 0.196 123 E C 2.100 178.686 176.600 -0.023 0.000 1.000 123 E CA 1.513 57.902 56.400 -0.018 0.000 0.804 123 E CB -0.150 29.547 29.700 -0.004 0.000 0.740 123 E HN 0.389 nan 8.360 nan 0.000 0.454 124 I N 1.089 121.636 120.570 -0.038 0.000 2.179 124 I HA -0.262 3.910 4.170 0.003 0.000 0.242 124 I C 2.650 178.732 176.117 -0.058 0.000 1.088 124 I CA 0.956 62.223 61.300 -0.056 0.000 1.357 124 I CB -0.729 37.222 38.000 -0.082 0.000 1.051 124 I HN 0.095 nan 8.210 nan 0.000 0.409 125 A N 1.286 124.076 122.820 -0.050 0.000 1.849 125 A HA -0.119 4.203 4.320 0.003 0.000 0.217 125 A C 1.860 179.431 177.584 -0.022 0.000 1.202 125 A CA 1.485 53.500 52.037 -0.037 0.000 0.629 125 A CB -1.113 17.869 19.000 -0.030 0.000 0.834 125 A HN 0.429 nan 8.150 nan 0.000 0.447 129 N N 1.164 119.889 118.700 0.041 0.000 2.205 129 N HA -0.087 4.655 4.740 0.003 0.000 0.186 129 N C 1.650 177.229 175.510 0.115 0.000 1.015 129 N CA 1.658 54.748 53.050 0.065 0.000 0.862 129 N CB -0.378 38.132 38.487 0.038 0.000 0.986 129 N HN 0.519 nan 8.380 nan 0.000 0.429 130 G N -0.332 108.566 108.800 0.163 0.000 2.469 130 G HA2 -0.289 3.673 3.960 0.003 0.000 0.220 130 G HA3 -0.289 3.673 3.960 0.003 0.000 0.220 130 G C 0.978 176.026 174.900 0.247 0.000 1.136 130 G CA 0.838 46.067 45.100 0.214 0.000 0.759 130 G HN 0.309 nan 8.290 nan 0.000 0.562 131 Y N 0.135 120.436 120.300 0.003 0.000 2.395 131 Y HA 0.216 4.768 4.550 0.002 0.000 0.293 131 Y C 2.631 178.532 175.900 0.001 0.000 1.123 131 Y CA -0.222 57.880 58.100 0.003 0.000 1.227 131 Y CB -0.217 38.245 38.460 0.003 0.000 1.012 131 Y HN 0.151 nan 8.280 nan 0.000 0.552 132 I N -0.266 120.386 120.570 0.137 0.000 2.233 132 I HA -0.263 3.909 4.170 0.003 0.000 0.243 132 I C 1.787 177.925 176.117 0.034 0.000 1.093 132 I CA 1.383 62.724 61.300 0.067 0.000 1.380 132 I CB -0.264 37.767 38.000 0.051 0.000 1.067 132 I HN 0.033 nan 8.210 nan 0.000 0.413 133 D N 0.901 121.322 120.400 0.035 0.000 2.158 133 D HA -0.200 4.442 4.640 0.003 0.000 0.197 133 D C 1.940 178.236 176.300 -0.007 0.000 0.995 133 D CA 1.196 55.206 54.000 0.015 0.000 0.846 133 D CB -0.254 40.559 40.800 0.021 0.000 0.941 133 D HN 0.426 nan 8.370 nan 0.000 0.456 134 E N -0.642 119.541 120.200 -0.029 0.000 2.427 134 E HA 0.101 4.453 4.350 0.003 0.000 0.196 134 E C 1.269 177.841 176.600 -0.046 0.000 1.028 134 E CA 0.564 56.927 56.400 -0.061 0.000 0.864 134 E CB 0.245 29.864 29.700 -0.136 0.000 0.813 134 E HN 0.343 nan 8.360 nan 0.000 0.514 135 G N 2.081 110.867 108.800 -0.023 0.000 2.157 135 G HA2 -0.290 3.672 3.960 0.003 0.000 0.239 135 G HA3 -0.290 3.672 3.960 0.003 0.000 0.239 135 G C 0.402 175.297 174.900 -0.008 0.000 0.982 135 G CA 0.091 45.184 45.100 -0.011 0.000 0.650 135 G HN 0.184 nan 8.290 nan 0.000 0.527 136 K N 0.948 121.341 120.400 -0.012 0.000 3.165 136 K HA 0.647 4.969 4.320 0.003 0.000 0.259 136 K C 2.026 178.655 176.600 0.047 0.000 1.282 136 K CA 0.246 56.536 56.287 0.005 0.000 1.259 136 K CB 0.267 32.750 32.500 -0.029 0.000 1.546 136 K HN 0.449 nan 8.250 nan 0.000 0.384 137 A N 1.763 124.603 122.820 0.034 0.000 1.877 137 A HA -0.345 3.976 4.320 0.003 0.000 0.218 137 A C 2.370 179.978 177.584 0.040 0.000 1.301 137 A CA 2.554 54.613 52.037 0.037 0.000 0.699 137 A CB -1.136 17.876 19.000 0.020 0.000 0.844 137 A HN 0.536 nan 8.150 nan 0.000 0.464 138 A N -1.381 121.454 122.820 0.026 0.000 1.940 138 A HA -0.254 4.068 4.320 0.003 0.000 0.221 138 A C 2.480 180.083 177.584 0.032 0.000 1.190 138 A CA 2.985 55.034 52.037 0.019 0.000 0.647 138 A CB -1.376 17.629 19.000 0.008 0.000 0.821 138 A HN 0.859 nan 8.150 nan 0.000 0.457 139 S N -0.630 115.103 115.700 0.056 0.000 2.377 139 S HA -0.220 4.252 4.470 0.003 0.000 0.224 139 S C 2.235 176.880 174.600 0.075 0.000 1.042 139 S CA 2.420 60.671 58.200 0.086 0.000 1.086 139 S CB -0.761 62.541 63.200 0.169 0.000 0.995 139 S HN 1.209 nan 8.310 nan 0.000 0.428 140 A N 1.524 124.402 122.820 0.097 0.000 1.929 140 A HA -0.323 3.998 4.320 0.003 0.000 0.221 140 A C 2.013 179.602 177.584 0.009 0.000 1.211 140 A CA 2.759 54.827 52.037 0.051 0.000 0.657 140 A CB -1.127 17.912 19.000 0.065 0.000 0.827 140 A HN 0.738 nan 8.150 nan 0.000 0.462 141 K N -0.335 120.073 120.400 0.014 0.000 1.987 141 K HA -0.146 4.176 4.320 0.003 0.000 0.216 141 K C 1.805 178.404 176.600 -0.002 0.000 1.051 141 K CA 2.143 58.430 56.287 0.001 0.000 0.942 141 K CB -0.546 31.954 32.500 -0.000 0.000 0.722 141 K HN 0.429 nan 8.250 nan 0.000 0.444 142 L N 0.560 121.784 121.223 0.001 0.000 2.131 142 L HA -0.123 4.219 4.340 0.003 0.000 0.210 142 L C 2.433 179.311 176.870 0.014 0.000 1.092 142 L CA 0.886 55.725 54.840 -0.001 0.000 0.759 142 L CB -0.367 41.680 42.059 -0.019 0.000 0.903 142 L HN 0.280 nan 8.230 nan 0.000 0.435 143 I N -0.272 120.298 120.570 0.000 0.000 2.058 143 I HA -0.361 3.811 4.170 0.003 0.000 0.235 143 I C 2.832 178.934 176.117 -0.025 0.000 1.053 143 I CA 1.461 62.748 61.300 -0.022 0.000 1.313 143 I CB -0.364 37.584 38.000 -0.087 0.000 1.039 143 I HN 0.263 nan 8.210 nan 0.000 0.396 144 R N 1.089 121.563 120.500 -0.044 0.000 2.196 144 R HA -0.327 4.014 4.340 0.003 0.000 0.227 144 R C 2.467 178.752 176.300 -0.025 0.000 1.108 144 R CA 3.052 59.119 56.100 -0.054 0.000 0.884 144 R CB -0.921 29.351 30.300 -0.046 0.000 0.839 144 R HN 0.389 nan 8.270 nan 0.000 0.431 145 S N -0.838 114.863 115.700 0.001 0.000 2.425 145 S HA -0.288 4.184 4.470 0.003 0.000 0.256 145 S C 1.864 176.511 174.600 0.078 0.000 1.101 145 S CA 2.876 61.097 58.200 0.035 0.000 1.188 145 S CB -1.059 62.169 63.200 0.047 0.000 1.085 145 S HN 0.741 nan 8.310 nan 0.000 0.439 146 T N 2.822 117.444 114.554 0.114 0.000 2.770 146 T HA 0.018 4.370 4.350 0.003 0.000 0.263 146 T C 1.825 176.585 174.700 0.100 0.000 1.039 146 T CA 1.170 63.392 62.100 0.203 0.000 1.142 146 T CB -0.865 68.173 68.868 0.283 0.000 0.868 146 T HN 0.381 nan 8.240 nan 0.000 0.435 147 L N 2.314 123.554 121.223 0.028 0.000 2.034 147 L HA -0.199 4.143 4.340 0.003 0.000 0.217 147 L C 2.564 179.418 176.870 -0.027 0.000 1.077 147 L CA 2.410 57.237 54.840 -0.021 0.000 0.769 147 L CB -1.434 40.574 42.059 -0.084 0.000 0.890 147 L HN 0.361 nan 8.230 nan 0.000 0.435 148 S N -0.884 114.773 115.700 -0.072 0.000 2.369 148 S HA -0.330 4.141 4.470 0.003 0.000 0.225 148 S C 1.963 176.608 174.600 0.075 0.000 1.043 148 S CA 1.925 60.080 58.200 -0.074 0.000 1.074 148 S CB -0.901 62.278 63.200 -0.035 0.000 0.962 148 S HN 0.745 nan 8.310 nan 0.000 0.433 149 D N 1.141 121.605 120.400 0.107 0.000 2.092 149 D HA -0.063 4.579 4.640 0.003 0.000 0.193 149 D C 2.207 178.602 176.300 0.159 0.000 0.994 149 D CA 2.048 56.151 54.000 0.171 0.000 0.828 149 D CB -0.909 40.049 40.800 0.263 0.000 0.963 149 D HN 0.507 nan 8.370 nan 0.000 0.450 150 A N -0.490 122.265 122.820 -0.109 0.000 1.915 150 A HA -0.217 4.105 4.320 0.003 0.000 0.220 150 A C 2.297 179.989 177.584 0.179 0.000 1.198 150 A CA 1.741 53.477 52.037 -0.502 0.000 0.647 150 A CB -1.346 17.122 19.000 -0.887 0.000 0.825 150 A HN 0.358 nan 8.150 nan 0.000 0.456 151 F N -0.615 119.317 119.950 -0.031 0.000 2.026 151 F HA -0.165 4.365 4.527 0.004 0.000 0.296 151 F C 2.343 178.146 175.800 0.006 0.000 1.133 151 F CA 1.839 59.825 58.000 -0.023 0.000 1.188 151 F CB -0.869 38.107 39.000 -0.039 0.000 0.968 151 F HN 0.255 nan 8.300 nan 0.000 0.476 152 R N 0.603 121.256 120.500 0.255 0.000 2.234 152 R HA -0.277 4.065 4.340 0.003 0.000 0.241 152 R C 2.209 178.588 176.300 0.133 0.000 1.115 152 R CA 2.571 58.764 56.100 0.156 0.000 0.913 152 R CB -0.632 29.756 30.300 0.148 0.000 0.911 152 R HN 0.302 nan 8.270 nan 0.000 0.430 153 E N -0.517 119.815 120.200 0.219 0.000 2.085 153 E HA -0.214 4.138 4.350 0.003 0.000 0.194 153 E C 1.998 178.758 176.600 0.267 0.000 0.994 153 E CA 1.228 57.798 56.400 0.284 0.000 0.801 153 E CB -0.282 29.672 29.700 0.424 0.000 0.743 153 E HN 0.576 nan 8.360 nan 0.000 0.453 154 A N 1.501 124.436 122.820 0.191 0.000 1.948 154 A HA -0.197 4.125 4.320 0.003 0.000 0.220 154 A C 2.203 179.594 177.584 -0.321 0.000 1.177 154 A CA 1.178 52.919 52.037 -0.492 0.000 0.636 154 A CB -0.616 17.797 19.000 -0.978 0.000 0.815 154 A HN 0.175 nan 8.150 nan 0.000 0.449 155 I N -0.668 119.807 120.570 -0.159 0.000 2.439 155 I HA -0.212 3.960 4.170 0.003 0.000 0.251 155 I C 2.848 178.914 176.117 -0.085 0.000 1.139 155 I CA 0.921 62.148 61.300 -0.122 0.000 1.438 155 I CB -0.368 37.602 38.000 -0.050 0.000 1.085 155 I HN 0.383 nan 8.210 nan 0.000 0.427 156 A N 0.348 123.157 122.820 -0.019 0.000 2.070 156 A HA -0.162 4.160 4.320 0.003 0.000 0.220 156 A C 1.767 179.340 177.584 -0.019 0.000 1.159 156 A CA 1.358 53.400 52.037 0.008 0.000 0.656 156 A CB -0.372 18.668 19.000 0.067 0.000 0.800 156 A HN 0.513 nan 8.150 nan 0.000 0.453 157 E N -1.337 118.830 120.200 -0.056 0.000 2.558 157 E HA 0.320 4.672 4.350 0.003 0.000 0.205 157 E C 0.694 177.072 176.600 -0.370 0.000 1.006 157 E CA 0.049 56.378 56.400 -0.119 0.000 0.961 157 E CB 0.135 29.870 29.700 0.060 0.000 1.044 157 E HN 0.602 nan 8.360 nan 0.000 0.465 158 G N 2.169 110.795 108.800 -0.290 0.000 2.305 158 G HA2 -0.297 3.665 3.960 0.003 0.000 0.287 158 G HA3 -0.297 3.665 3.960 0.003 0.000 0.287 158 G C 0.502 175.178 174.900 -0.372 0.000 1.036 158 G CA 0.450 45.376 45.100 -0.290 0.000 0.887 158 G HN 0.431 nan 8.290 nan 0.000 0.505 159 H N -1.183 117.732 119.070 -0.257 0.000 2.525 159 H HA 0.314 4.872 4.556 0.003 0.000 0.275 159 H C 1.674 176.853 175.328 -0.248 0.000 0.984 159 H CA 1.118 57.006 56.048 -0.267 0.000 1.264 159 H CB 0.598 30.122 29.762 -0.396 0.000 1.432 159 H HN 0.540 nan 8.280 nan 0.000 0.549 160 I N -1.282 119.184 120.570 -0.174 0.000 3.294 160 I HA 0.076 4.247 4.170 0.003 0.000 0.311 160 I C 1.325 177.363 176.117 -0.132 0.000 1.111 160 I CA -0.277 60.925 61.300 -0.163 0.000 0.976 160 I CB 2.441 40.301 38.000 -0.233 0.000 1.260 160 I HN -0.172 nan 8.210 nan 0.000 0.474 161 T N -0.939 113.549 114.554 -0.110 0.000 2.954 161 T HA 0.163 4.514 4.350 0.003 0.000 0.252 161 T C 0.073 174.723 174.700 -0.084 0.000 0.983 161 T CA 0.510 62.557 62.100 -0.088 0.000 0.941 161 T CB 0.157 68.981 68.868 -0.073 0.000 1.141 161 T HN 0.758 nan 8.240 nan 0.000 0.500 162 T N 1.044 115.534 114.554 -0.107 0.000 2.971 162 T HA 0.485 4.837 4.350 0.003 0.000 0.304 162 T C -0.962 173.684 174.700 -0.091 0.000 1.038 162 T CA -0.909 61.112 62.100 -0.131 0.000 1.007 162 T CB 1.431 70.159 68.868 -0.234 0.000 1.055 162 T HN 0.071 nan 8.240 nan 0.000 0.451 163 N N 1.881 120.574 118.700 -0.012 0.000 2.402 163 N HA 0.029 4.771 4.740 0.003 0.000 0.259 163 N C 0.838 176.339 175.510 -0.015 0.000 1.167 163 N CA -0.010 53.102 53.050 0.103 0.000 0.949 163 N CB 0.102 38.621 38.487 0.053 0.000 1.212 163 N HN 0.641 nan 8.380 nan 0.000 0.493 164 H N 3.047 122.158 119.070 0.068 0.000 2.491 164 H HA -0.049 4.509 4.556 0.003 0.000 0.290 164 H C 1.557 176.787 175.328 -0.163 0.000 1.050 164 H CA 0.661 56.687 56.048 -0.036 0.000 1.309 164 H CB 0.331 30.113 29.762 0.033 0.000 1.392 164 H HN 0.335 nan 8.280 nan 0.000 0.554 165 V N 1.040 120.803 119.914 -0.251 0.000 2.231 165 V HA -0.323 3.798 4.120 0.003 0.000 0.248 165 V C 2.715 178.734 176.094 -0.126 0.000 1.054 165 V CA 1.937 64.070 62.300 -0.279 0.000 1.015 165 V CB -1.039 30.532 31.823 -0.420 0.000 0.638 165 V HN 0.524 nan 8.190 nan 0.000 0.444 166 A N -0.476 122.288 122.820 -0.092 0.000 2.084 166 A HA -0.177 4.145 4.320 0.003 0.000 0.221 166 A C 2.316 179.888 177.584 -0.020 0.000 1.161 166 A CA 2.067 54.078 52.037 -0.044 0.000 0.653 166 A CB -0.703 18.283 19.000 -0.023 0.000 0.802 166 A HN 0.687 nan 8.150 nan 0.000 0.457 167 A N -1.299 121.520 122.820 -0.002 0.000 2.015 167 A HA 0.088 4.410 4.320 0.003 0.000 0.219 167 A C 1.653 179.232 177.584 -0.008 0.000 1.163 167 A CA 1.719 53.764 52.037 0.013 0.000 0.646 167 A CB -0.684 18.348 19.000 0.053 0.000 0.806 167 A HN 0.481 nan 8.150 nan 0.000 0.448 168 T N -0.928 113.610 114.554 -0.026 0.000 2.881 168 T HA 0.548 4.899 4.350 0.003 0.000 0.278 168 T C -0.163 174.521 174.700 -0.026 0.000 0.982 168 T CA -0.591 61.491 62.100 -0.030 0.000 0.989 168 T CB 0.475 69.316 68.868 -0.046 0.000 1.058 168 T HN 0.403 nan 8.240 nan 0.000 0.529 169 R N 0.920 121.407 120.500 -0.021 0.000 2.637 169 R HA 0.687 5.029 4.340 0.003 0.000 0.291 169 R C -0.473 175.818 176.300 -0.014 0.000 0.963 169 R CA -0.677 55.413 56.100 -0.016 0.000 0.901 169 R CB 1.633 31.927 30.300 -0.009 0.000 1.160 169 R HN 0.740 nan 8.270 nan 0.000 0.457 170 A N 2.041 124.854 122.820 -0.013 0.000 2.450 170 A HA 0.503 4.825 4.320 0.003 0.000 0.255 170 A C 0.203 177.785 177.584 -0.004 0.000 1.096 170 A CA -0.278 51.754 52.037 -0.010 0.000 0.778 170 A CB 0.172 19.167 19.000 -0.009 0.000 1.031 170 A HN 0.815 nan 8.150 nan 0.000 0.494 171 A N 2.915 125.735 122.820 0.001 0.000 2.511 171 A HA 0.452 4.774 4.320 0.003 0.000 0.242 171 A C 0.553 178.139 177.584 0.003 0.000 1.069 171 A CA 0.014 52.054 52.037 0.005 0.000 0.763 171 A CB 0.094 19.102 19.000 0.014 0.000 1.001 171 A HN 0.675 nan 8.150 nan 0.000 0.498 172 K N 1.219 121.620 120.400 0.002 0.000 2.159 172 K HA 0.446 4.768 4.320 0.003 0.000 0.266 172 K C -0.306 176.295 176.600 0.001 0.000 0.975 172 K CA -0.197 56.090 56.287 -0.000 0.000 0.865 172 K CB 1.404 33.903 32.500 -0.001 0.000 1.087 172 K HN 0.720 nan 8.250 nan 0.000 0.446 173 S N 3.493 119.193 115.700 -0.000 0.000 2.456 173 S HA 0.339 4.811 4.470 0.003 0.000 0.316 173 S C -0.622 173.977 174.600 -0.001 0.000 1.089 173 S CA -0.664 57.537 58.200 0.001 0.000 1.101 173 S CB 0.601 63.801 63.200 0.001 0.000 0.995 173 S HN 0.470 nan 8.310 nan 0.000 0.468 174 E N 3.347 123.547 120.200 0.001 0.000 2.223 174 E HA 0.210 4.562 4.350 0.003 0.000 0.282 174 E C -0.137 176.465 176.600 0.002 0.000 1.046 174 E CA -0.444 55.957 56.400 0.001 0.000 0.857 174 E CB 1.364 31.064 29.700 -0.000 0.000 1.055 174 E HN 0.623 nan 8.360 nan 0.000 0.409 175 V N 4.523 124.440 119.914 0.004 0.000 2.599 175 V HA -0.064 4.058 4.120 0.003 0.000 0.300 175 V C 1.467 177.566 176.094 0.008 0.000 1.034 175 V CA 0.494 62.798 62.300 0.007 0.000 1.115 175 V CB 0.319 32.151 31.823 0.015 0.000 0.934 175 V HN 0.694 nan 8.190 nan 0.000 0.485 176 R N 2.396 122.899 120.500 0.006 0.000 2.146 176 R HA 0.132 4.473 4.340 0.003 0.000 0.206 176 R C 1.213 177.515 176.300 0.002 0.000 1.049 176 R CA -0.284 55.819 56.100 0.005 0.000 1.029 176 R CB 0.087 30.390 30.300 0.004 0.000 0.949 176 R HN 0.638 nan 8.270 nan 0.000 0.471 177 R N 2.670 123.169 120.500 -0.002 0.000 2.526 177 R HA -0.064 4.278 4.340 0.003 0.000 0.319 177 R C -0.094 176.200 176.300 -0.009 0.000 0.888 177 R CA 0.282 56.374 56.100 -0.013 0.000 1.127 177 R CB 0.254 30.553 30.300 -0.002 0.000 0.888 177 R HN 0.006 nan 8.270 nan 0.000 0.410 178 S N 3.663 119.343 115.700 -0.033 0.000 2.614 178 S HA 0.234 4.706 4.470 0.003 0.000 0.265 178 S C 0.152 174.743 174.600 -0.016 0.000 1.303 178 S CA -0.590 57.605 58.200 -0.010 0.000 1.000 178 S CB 0.753 63.958 63.200 0.008 0.000 0.935 178 S HN 0.689 nan 8.310 nan 0.000 0.551 179 R N 0.341 120.852 120.500 0.018 0.000 2.549 179 R HA 0.565 4.907 4.340 0.003 0.000 0.259 179 R C -1.021 175.306 176.300 0.045 0.000 1.095 179 R CA -0.831 55.281 56.100 0.021 0.000 1.148 179 R CB 0.370 30.684 30.300 0.023 0.000 1.181 179 R HN 0.514 nan 8.270 nan 0.000 0.571 180 L N 0.404 121.653 121.223 0.043 0.000 2.341 180 L HA 0.292 4.634 4.340 0.003 0.000 0.278 180 L C -0.126 176.793 176.870 0.080 0.000 1.005 180 L CA -0.036 54.855 54.840 0.086 0.000 0.818 180 L CB 1.904 44.013 42.059 0.084 0.000 1.259 180 L HN 0.768 nan 8.230 nan 0.000 0.418 181 T N 1.505 116.126 114.554 0.112 0.000 2.934 181 T HA 0.592 4.944 4.350 0.003 0.000 0.283 181 T C 1.255 176.009 174.700 0.090 0.000 1.005 181 T CA -0.073 62.078 62.100 0.086 0.000 1.041 181 T CB 1.547 70.469 68.868 0.090 0.000 1.042 181 T HN 0.736 nan 8.240 nan 0.000 0.505 182 A N 1.880 124.724 122.820 0.040 0.000 1.927 182 A HA -0.153 4.168 4.320 0.003 0.000 0.220 182 A C 2.076 179.706 177.584 0.076 0.000 1.185 182 A CA 2.115 54.157 52.037 0.007 0.000 0.639 182 A CB -1.141 17.831 19.000 -0.046 0.000 0.820 182 A HN 0.972 nan 8.150 nan 0.000 0.451 183 D N -0.440 120.008 120.400 0.080 0.000 2.104 183 D HA -0.154 4.488 4.640 0.003 0.000 0.194 183 D C 1.987 178.372 176.300 0.141 0.000 0.994 183 D CA 1.627 55.684 54.000 0.095 0.000 0.830 183 D CB -0.356 40.485 40.800 0.067 0.000 0.959 183 D HN 0.688 nan 8.370 nan 0.000 0.452 184 E N 0.033 120.327 120.200 0.157 0.000 2.058 184 E HA -0.219 4.133 4.350 0.003 0.000 0.194 184 E C 2.173 178.911 176.600 0.230 0.000 0.997 184 E CA 0.749 57.260 56.400 0.185 0.000 0.801 184 E CB -0.438 29.397 29.700 0.226 0.000 0.746 184 E HN 0.354 nan 8.360 nan 0.000 0.450 185 Y N 2.126 122.488 120.300 0.104 0.000 2.040 185 Y HA -0.291 4.261 4.550 0.003 0.000 0.275 185 Y C 2.164 178.145 175.900 0.136 0.000 1.171 185 Y CA 1.556 59.718 58.100 0.102 0.000 1.123 185 Y CB -0.682 37.789 38.460 0.019 0.000 0.963 185 Y HN -0.004 nan 8.280 nan 0.000 0.493 186 L N 0.380 121.958 121.223 0.591 0.000 1.997 186 L HA -0.323 4.018 4.340 0.003 0.000 0.216 186 L C 2.626 179.644 176.870 0.246 0.000 1.074 186 L CA 2.114 57.233 54.840 0.465 0.000 0.763 186 L CB -0.522 41.704 42.059 0.278 0.000 0.890 186 L HN 0.282 nan 8.230 nan 0.000 0.434 187 K N -0.160 120.339 120.400 0.165 0.000 2.074 187 K HA -0.212 4.110 4.320 0.003 0.000 0.209 187 K C 1.917 178.549 176.600 0.053 0.000 1.048 187 K CA 1.857 58.195 56.287 0.086 0.000 0.926 187 K CB -0.277 32.267 32.500 0.073 0.000 0.713 187 K HN 0.424 nan 8.250 nan 0.000 0.444 188 I N -0.682 119.924 120.570 0.061 0.000 2.333 188 I HA -0.235 3.937 4.170 0.003 0.000 0.246 188 I C 2.314 178.441 176.117 0.017 0.000 1.106 188 I CA 0.671 61.982 61.300 0.018 0.000 1.411 188 I CB -0.424 37.599 38.000 0.039 0.000 1.082 188 I HN 0.127 nan 8.210 nan 0.000 0.420 189 Y N 1.669 121.857 120.300 -0.187 0.000 2.181 189 Y HA -0.399 4.153 4.550 0.003 0.000 0.284 189 Y C 2.729 178.592 175.900 -0.061 0.000 1.179 189 Y CA 1.682 59.675 58.100 -0.178 0.000 1.179 189 Y CB -0.026 38.343 38.460 -0.151 0.000 0.973 189 Y HN 0.224 nan 8.280 nan 0.000 0.519 190 Q N -0.094 119.640 119.800 -0.110 0.000 2.016 190 Q HA -0.180 4.162 4.340 0.003 0.000 0.200 190 Q C 2.445 178.367 176.000 -0.130 0.000 0.978 190 Q CA 1.297 56.987 55.803 -0.187 0.000 0.833 190 Q CB -0.291 28.391 28.738 -0.094 0.000 0.895 190 Q HN 0.608 nan 8.270 nan 0.000 0.427 191 A N 0.376 123.151 122.820 -0.075 0.000 2.121 191 A HA 0.000 4.322 4.320 0.003 0.000 0.218 191 A C 1.994 179.537 177.584 -0.068 0.000 1.154 191 A CA 1.158 53.154 52.037 -0.068 0.000 0.679 191 A CB -0.456 18.508 19.000 -0.059 0.000 0.795 191 A HN 0.440 nan 8.150 nan 0.000 0.458 192 A N -0.435 122.350 122.820 -0.058 0.000 2.248 192 A HA -0.049 4.273 4.320 0.003 0.000 0.210 192 A C 1.672 179.218 177.584 -0.064 0.000 1.174 192 A CA 1.241 53.258 52.037 -0.034 0.000 0.750 192 A CB -0.452 18.566 19.000 0.030 0.000 0.780 192 A HN 0.664 nan 8.150 nan 0.000 0.478 193 E N 0.283 120.429 120.200 -0.090 0.000 2.077 193 E HA -0.159 4.192 4.350 0.003 0.000 0.193 193 E C 2.194 178.754 176.600 -0.068 0.000 0.989 193 E CA 1.449 57.794 56.400 -0.091 0.000 0.800 193 E CB -0.046 29.594 29.700 -0.099 0.000 0.746 193 E HN 0.802 nan 8.360 nan 0.000 0.452 194 S N -0.018 115.646 115.700 -0.060 0.000 2.507 194 S HA -0.025 4.447 4.470 0.003 0.000 0.235 194 S C 0.891 175.467 174.600 -0.040 0.000 0.988 194 S CA 0.127 58.298 58.200 -0.048 0.000 0.944 194 S CB 0.017 63.186 63.200 -0.050 0.000 0.762 194 S HN -0.005 nan 8.310 nan 0.000 0.526 195 S N 2.990 118.659 115.700 -0.052 0.000 2.632 195 S HA 0.544 5.015 4.470 0.003 0.000 0.271 195 S C -2.697 171.813 174.600 -0.150 0.000 1.260 195 S CA -1.447 56.724 58.200 -0.047 0.000 1.010 195 S CB 0.272 63.451 63.200 -0.035 0.000 0.965 195 S HN 0.144 nan 8.310 nan 0.000 0.534 196 P HA 0.113 nan 4.420 nan 0.000 0.267 196 P C 0.784 177.725 177.300 -0.598 0.000 1.200 196 P CA -0.356 62.496 63.100 -0.413 0.000 0.772 196 P CB 0.169 31.535 31.700 -0.556 0.000 0.855 197 C N 3.267 122.369 119.300 -0.329 0.000 2.391 197 C HA -0.153 4.309 4.460 0.003 0.000 0.276 197 C C 2.317 177.232 174.990 -0.125 0.000 1.217 197 C CA 1.009 59.933 59.018 -0.156 0.000 1.766 197 C CB -1.756 25.990 27.740 0.010 0.000 2.046 197 C HN 0.718 nan 8.230 nan 0.000 0.475 198 W N 0.271 121.614 121.300 0.071 0.000 2.392 198 W HA -0.054 4.607 4.660 0.003 0.000 0.279 198 W C 2.083 178.660 176.519 0.097 0.000 1.225 198 W CA 0.466 57.856 57.345 0.075 0.000 1.233 198 W CB -1.672 27.816 29.460 0.046 0.000 1.122 198 W HN 0.302 nan 8.180 nan 0.000 0.561 199 L N 2.691 123.806 121.223 -0.180 0.000 1.963 199 L HA -0.301 4.041 4.340 0.003 0.000 0.220 199 L C 3.043 179.993 176.870 0.134 0.000 1.076 199 L CA 3.001 57.849 54.840 0.013 0.000 0.772 199 L CB -0.796 41.149 42.059 -0.191 0.000 0.892 199 L HN -0.088 nan 8.230 nan 0.000 0.435 200 R N -0.452 120.100 120.500 0.086 0.000 2.115 200 R HA -0.237 4.105 4.340 0.003 0.000 0.239 200 R C 2.275 178.652 176.300 0.128 0.000 1.133 200 R CA 2.072 58.270 56.100 0.162 0.000 0.935 200 R CB -1.375 29.075 30.300 0.251 0.000 0.853 200 R HN 0.412 nan 8.270 nan 0.000 0.433 201 L N 1.224 122.540 121.223 0.155 0.000 2.012 201 L HA -0.119 4.223 4.340 0.003 0.000 0.210 201 L C 1.917 178.873 176.870 0.143 0.000 1.073 201 L CA 1.020 55.948 54.840 0.147 0.000 0.748 201 L CB -1.004 41.165 42.059 0.184 0.000 0.891 201 L HN 0.280 nan 8.230 nan 0.000 0.431 205 L N 2.578 123.816 121.223 0.025 0.000 2.021 205 L HA -0.210 4.132 4.340 0.003 0.000 0.215 205 L C 2.404 179.295 176.870 0.034 0.000 1.074 205 L CA 2.708 57.566 54.840 0.029 0.000 0.760 205 L CB -0.486 41.601 42.059 0.046 0.000 0.889 205 L HN 0.346 nan 8.230 nan 0.000 0.433 206 A N -1.415 121.433 122.820 0.047 0.000 1.883 206 A HA -0.185 4.137 4.320 0.003 0.000 0.217 206 A C 2.179 179.750 177.584 -0.022 0.000 1.186 206 A CA 2.337 54.398 52.037 0.041 0.000 0.624 206 A CB -1.110 17.878 19.000 -0.020 0.000 0.822 206 A HN 0.349 nan 8.150 nan 0.000 0.444 207 V N -1.101 118.780 119.914 -0.056 0.000 2.453 207 V HA -0.140 3.981 4.120 0.003 0.000 0.247 207 V C 2.370 178.463 176.094 -0.001 0.000 1.048 207 V CA 1.577 63.835 62.300 -0.070 0.000 1.049 207 V CB -0.772 30.975 31.823 -0.126 0.000 0.672 207 V HN 0.346 nan 8.190 nan 0.000 0.457 208 V N 1.371 121.294 119.914 0.015 0.000 2.548 208 V HA -0.174 3.948 4.120 0.003 0.000 0.249 208 V C 2.595 178.807 176.094 0.197 0.000 1.055 208 V CA 2.638 64.994 62.300 0.093 0.000 1.065 208 V CB -0.110 31.740 31.823 0.046 0.000 0.681 208 V HN 0.832 nan 8.190 nan 0.000 0.462 209 T N -3.346 111.268 114.554 0.099 0.000 3.044 209 T HA 0.208 4.560 4.350 0.003 0.000 0.255 209 T C 1.619 176.339 174.700 0.033 0.000 1.073 209 T CA 0.781 62.912 62.100 0.051 0.000 1.125 209 T CB 0.106 68.982 68.868 0.014 0.000 0.908 209 T HN 1.182 nan 8.240 nan 0.000 0.480 210 G N 1.683 110.520 108.800 0.062 0.000 2.283 210 G HA2 -0.218 3.744 3.960 0.003 0.000 0.280 210 G HA3 -0.218 3.744 3.960 0.003 0.000 0.280 210 G C -0.132 174.756 174.900 -0.020 0.000 1.029 210 G CA 0.089 45.200 45.100 0.019 0.000 0.840 210 G HN 0.599 nan 8.290 nan 0.000 0.505 211 Q N -0.454 119.347 119.800 0.001 0.000 2.205 211 Q HA 0.404 4.746 4.340 0.003 0.000 0.249 211 Q C 1.012 177.029 176.000 0.028 0.000 0.948 211 Q CA -0.680 55.127 55.803 0.008 0.000 0.895 211 Q CB 0.771 29.513 28.738 0.007 0.000 1.249 211 Q HN 0.510 nan 8.270 nan 0.000 0.458 212 R N 0.750 121.271 120.500 0.035 0.000 2.570 212 R HA -0.023 4.319 4.340 0.003 0.000 0.277 212 R C 1.308 177.621 176.300 0.022 0.000 1.039 212 R CA -0.053 56.080 56.100 0.057 0.000 1.065 212 R CB 0.211 30.553 30.300 0.071 0.000 0.964 212 R HN 0.512 nan 8.270 nan 0.000 0.428 213 V N 4.348 124.253 119.914 -0.014 0.000 2.250 213 V HA -0.245 3.877 4.120 0.003 0.000 0.250 213 V C 2.079 178.097 176.094 -0.126 0.000 1.060 213 V CA 2.724 64.910 62.300 -0.190 0.000 1.030 213 V CB -0.926 30.576 31.823 -0.534 0.000 0.643 213 V HN 1.034 nan 8.190 nan 0.000 0.445 214 G N -0.651 108.103 108.800 -0.077 0.000 2.505 214 G HA2 -0.314 3.648 3.960 0.003 0.000 0.220 214 G HA3 -0.314 3.648 3.960 0.003 0.000 0.220 214 G C 1.319 176.194 174.900 -0.041 0.000 1.145 214 G CA 1.176 46.243 45.100 -0.055 0.000 0.761 214 G HN 0.638 nan 8.290 nan 0.000 0.571 215 D N -0.071 120.315 120.400 -0.023 0.000 2.183 215 D HA -0.011 4.631 4.640 0.003 0.000 0.205 215 D C 2.458 178.743 176.300 -0.025 0.000 0.962 215 D CA 0.159 54.149 54.000 -0.016 0.000 0.849 215 D CB -0.178 40.622 40.800 -0.000 0.000 0.978 215 D HN 0.322 nan 8.370 nan 0.000 0.488 216 L N 0.935 122.141 121.223 -0.028 0.000 2.013 216 L HA -0.216 4.126 4.340 0.003 0.000 0.212 216 L C 1.858 178.700 176.870 -0.047 0.000 1.073 216 L CA 1.480 56.304 54.840 -0.027 0.000 0.753 216 L CB -0.154 41.897 42.059 -0.012 0.000 0.890 216 L HN 0.049 nan 8.230 nan 0.000 0.432 217 C N -0.185 119.075 119.300 -0.067 0.000 2.511 217 C HA 0.058 4.520 4.460 0.003 0.000 0.277 217 C C 1.226 176.180 174.990 -0.060 0.000 1.451 217 C CA -0.303 58.668 59.018 -0.078 0.000 1.735 217 C CB -1.488 26.191 27.740 -0.102 0.000 1.704 217 C HN 0.448 nan 8.230 nan 0.000 0.571 221 W N 1.208 122.525 121.300 0.028 0.000 2.525 221 W HA -0.112 4.550 4.660 0.003 0.000 0.259 221 W C 1.954 178.500 176.519 0.044 0.000 1.253 221 W CA 1.460 58.826 57.345 0.035 0.000 1.262 221 W CB 0.061 29.537 29.460 0.027 0.000 1.122 221 W HN 0.661 nan 8.180 nan 0.000 0.607 222 S N -1.438 114.390 115.700 0.214 0.000 2.561 222 S HA -0.094 4.378 4.470 0.003 0.000 0.225 222 S C 1.083 175.751 174.600 0.113 0.000 0.977 222 S CA 0.932 59.216 58.200 0.140 0.000 0.926 222 S CB -0.183 63.074 63.200 0.094 0.000 0.769 222 S HN 0.092 nan 8.310 nan 0.000 0.533 223 D N 1.380 121.845 120.400 0.108 0.000 2.363 223 D HA 0.235 4.877 4.640 0.003 0.000 0.220 223 D C 0.101 176.552 176.300 0.252 0.000 0.994 223 D CA 0.357 54.441 54.000 0.141 0.000 0.890 223 D CB -0.003 40.849 40.800 0.086 0.000 0.906 223 D HN 0.473 nan 8.370 nan 0.000 0.530 224 I N 1.183 121.863 120.570 0.184 0.000 2.330 224 I HA 0.207 4.378 4.170 0.003 0.000 0.289 224 I C -0.677 175.575 176.117 0.224 0.000 1.001 224 I CA -0.610 60.798 61.300 0.181 0.000 1.193 224 I CB 1.731 39.774 38.000 0.072 0.000 1.345 224 I HN -0.380 nan 8.210 nan 0.000 0.461 225 V N 3.588 123.684 119.914 0.304 0.000 2.638 225 V HA 0.325 4.447 4.120 0.003 0.000 0.306 225 V C -0.484 175.762 176.094 0.253 0.000 1.052 225 V CA -0.797 61.663 62.300 0.265 0.000 0.885 225 V CB 1.589 33.562 31.823 0.251 0.000 0.999 225 V HN 0.796 nan 8.190 nan 0.000 0.424 226 D N 3.206 123.711 120.400 0.176 0.000 2.708 226 D HA -0.105 4.537 4.640 0.003 0.000 0.236 226 D C 1.224 177.590 176.300 0.110 0.000 1.146 226 D CA 2.158 56.254 54.000 0.159 0.000 0.662 226 D CB -1.151 39.769 40.800 0.200 0.000 1.059 226 D HN 1.721 nan 8.370 nan 0.000 0.428 227 G N -1.604 107.182 108.800 -0.023 0.000 2.143 227 G HA2 -0.323 3.639 3.960 0.003 0.000 0.249 227 G HA3 -0.323 3.639 3.960 0.003 0.000 0.249 227 G C -0.152 174.400 174.900 -0.581 0.000 0.981 227 G CA 0.179 45.111 45.100 -0.280 0.000 0.665 227 G HN 0.482 nan 8.290 nan 0.000 0.528 228 Y N -1.361 118.883 120.300 -0.093 0.000 2.406 228 Y HA 0.628 5.179 4.550 0.003 0.000 0.340 228 Y C 0.004 175.740 175.900 -0.272 0.000 0.975 228 Y CA -1.291 56.678 58.100 -0.218 0.000 1.056 228 Y CB 1.893 40.148 38.460 -0.342 0.000 1.210 228 Y HN 0.174 nan 8.280 nan 0.000 0.448 229 L N 4.575 125.732 121.223 -0.109 0.000 2.257 229 L HA 0.455 4.797 4.340 0.003 0.000 0.290 229 L C -1.514 175.278 176.870 -0.130 0.000 1.044 229 L CA -0.870 53.916 54.840 -0.090 0.000 0.810 229 L CB -0.390 41.622 42.059 -0.079 0.000 1.193 229 L HN 0.470 nan 8.230 nan 0.000 0.425 230 Y N 4.672 124.989 120.300 0.028 0.000 2.336 230 Y HA 0.520 5.072 4.550 0.003 0.000 0.335 230 Y C 0.189 176.087 175.900 -0.003 0.000 1.046 230 Y CA -0.309 57.801 58.100 0.016 0.000 1.198 230 Y CB 1.172 39.642 38.460 0.016 0.000 1.182 230 Y HN 0.435 nan 8.280 nan 0.000 0.502 231 V N 1.716 121.705 119.914 0.125 0.000 2.588 231 V HA 0.382 4.504 4.120 0.003 0.000 0.304 231 V C -0.571 175.560 176.094 0.062 0.000 1.042 231 V CA -1.356 60.986 62.300 0.069 0.000 0.877 231 V CB 1.785 33.622 31.823 0.023 0.000 0.996 231 V HN 0.761 nan 8.190 nan 0.000 0.425 232 E N 3.575 123.803 120.200 0.046 0.000 2.063 232 E HA 0.320 4.671 4.350 0.003 0.000 0.265 232 E C -0.318 176.293 176.600 0.019 0.000 0.919 232 E CA -0.556 55.863 56.400 0.031 0.000 0.756 232 E CB 1.271 30.985 29.700 0.023 0.000 1.120 232 E HN 0.786 nan 8.360 nan 0.000 0.414 233 Q N 2.632 122.443 119.800 0.019 0.000 2.274 233 Q HA -0.009 4.333 4.340 0.003 0.000 0.280 233 Q C 0.909 176.917 176.000 0.013 0.000 1.047 233 Q CA 0.410 56.223 55.803 0.017 0.000 0.907 233 Q CB 0.880 29.631 28.738 0.023 0.000 1.171 233 Q HN 0.812 nan 8.270 nan 0.000 0.381 234 S N 3.592 119.298 115.700 0.010 0.000 2.406 234 S HA -0.137 4.335 4.470 0.003 0.000 0.228 234 S C 1.556 176.160 174.600 0.007 0.000 1.020 234 S CA 0.814 59.017 58.200 0.005 0.000 0.965 234 S CB 0.007 63.207 63.200 -0.001 0.000 0.798 234 S HN 0.685 nan 8.310 nan 0.000 0.488 235 K N 1.381 121.789 120.400 0.013 0.000 2.025 235 K HA -0.082 4.240 4.320 0.003 0.000 0.207 235 K C 1.945 178.553 176.600 0.013 0.000 1.049 235 K CA 1.820 58.115 56.287 0.014 0.000 0.933 235 K CB -0.294 32.221 32.500 0.024 0.000 0.714 235 K HN 0.662 nan 8.250 nan 0.000 0.438 236 T N -4.652 109.912 114.554 0.018 0.000 2.975 236 T HA 0.238 4.590 4.350 0.003 0.000 0.257 236 T C 1.178 175.885 174.700 0.010 0.000 1.003 236 T CA 0.521 62.630 62.100 0.016 0.000 0.932 236 T CB 0.881 69.764 68.868 0.024 0.000 1.087 236 T HN 0.341 nan 8.240 nan 0.000 0.512 237 G N 1.470 110.276 108.800 0.010 0.000 2.184 237 G HA2 -0.266 3.696 3.960 0.003 0.000 0.264 237 G HA3 -0.266 3.696 3.960 0.003 0.000 0.264 237 G C 0.156 175.061 174.900 0.008 0.000 0.975 237 G CA 0.060 45.165 45.100 0.008 0.000 0.642 237 G HN 0.745 nan 8.290 nan 0.000 0.536 238 V N 1.708 121.626 119.914 0.008 0.000 2.673 238 V HA 0.289 4.411 4.120 0.003 0.000 0.303 238 V C 0.745 176.846 176.094 0.012 0.000 1.046 238 V CA 0.536 62.838 62.300 0.004 0.000 1.126 238 V CB 1.018 32.840 31.823 -0.002 0.000 0.934 238 V HN 0.394 nan 8.190 nan 0.000 0.487 239 K N 6.430 126.838 120.400 0.015 0.000 2.274 239 K HA 0.764 5.086 4.320 0.003 0.000 0.262 239 K C -0.780 175.840 176.600 0.034 0.000 0.961 239 K CA -0.502 55.805 56.287 0.034 0.000 0.833 239 K CB 2.082 34.607 32.500 0.041 0.000 1.102 239 K HN 0.669 nan 8.250 nan 0.000 0.436 240 I N -1.944 118.648 120.570 0.038 0.000 3.074 240 I HA 0.745 4.917 4.170 0.003 0.000 0.310 240 I C -1.205 174.904 176.117 -0.012 0.000 1.153 240 I CA -1.268 60.038 61.300 0.011 0.000 0.993 240 I CB 2.468 40.459 38.000 -0.015 0.000 1.237 240 I HN 0.530 nan 8.210 nan 0.000 0.443 241 A N 4.845 127.619 122.820 -0.077 0.000 2.363 241 A HA 0.782 5.104 4.320 0.003 0.000 0.296 241 A C -0.631 176.919 177.584 -0.058 0.000 1.237 241 A CA -0.462 51.456 52.037 -0.198 0.000 0.773 241 A CB 0.236 18.985 19.000 -0.419 0.000 1.153 241 A HN 0.653 nan 8.150 nan 0.000 0.473 242 I N 3.856 124.399 120.570 -0.045 0.000 2.352 242 I HA 0.299 4.470 4.170 0.003 0.000 0.290 242 I C -2.056 174.076 176.117 0.025 0.000 1.036 242 I CA -2.077 59.223 61.300 0.000 0.000 1.336 242 I CB 1.378 39.354 38.000 -0.040 0.000 1.407 242 I HN 0.383 nan 8.210 nan 0.000 0.497 243 P HA 0.039 nan 4.420 nan 0.000 0.271 243 P C 0.749 177.923 177.300 -0.210 0.000 1.220 243 P CA -0.214 62.752 63.100 -0.223 0.000 0.768 243 P CB 0.652 32.281 31.700 -0.118 0.000 0.848 244 T N -0.581 113.794 114.554 -0.297 0.000 3.320 244 T HA 0.037 4.389 4.350 0.003 0.000 0.258 244 T C 1.319 175.925 174.700 -0.158 0.000 1.176 244 T CA 0.726 62.717 62.100 -0.183 0.000 1.037 244 T CB -0.640 68.129 68.868 -0.165 0.000 0.958 244 T HN 0.397 nan 8.240 nan 0.000 0.545 245 A N 0.655 123.365 122.820 -0.185 0.000 2.267 245 A HA 0.499 4.821 4.320 0.003 0.000 0.213 245 A C 0.953 178.387 177.584 -0.249 0.000 1.192 245 A CA -0.428 51.485 52.037 -0.206 0.000 0.851 245 A CB -0.135 18.736 19.000 -0.215 0.000 0.881 245 A HN 0.580 nan 8.150 nan 0.000 0.494 246 L N 2.013 123.167 121.223 -0.115 0.000 2.485 246 L HA 0.248 4.590 4.340 0.003 0.000 0.275 246 L C 0.013 176.880 176.870 -0.006 0.000 1.207 246 L CA -0.041 54.790 54.840 -0.015 0.000 0.855 246 L CB 0.137 42.308 42.059 0.187 0.000 1.114 246 L HN 0.609 nan 8.230 nan 0.000 0.485 247 H N 1.660 120.755 119.070 0.042 0.000 2.947 247 H HA 0.461 5.018 4.556 0.003 0.000 0.354 247 H C -1.031 174.250 175.328 -0.077 0.000 1.085 247 H CA -1.388 54.648 56.048 -0.021 0.000 1.253 247 H CB 0.819 30.562 29.762 -0.032 0.000 1.757 247 H HN 0.268 nan 8.280 nan 0.000 0.523 248 I N 3.012 123.564 120.570 -0.031 0.000 2.291 248 I HA 0.044 4.216 4.170 0.003 0.000 0.290 248 I C 0.774 176.776 176.117 -0.192 0.000 1.050 248 I CA 0.019 61.201 61.300 -0.197 0.000 1.245 248 I CB 1.073 38.890 38.000 -0.306 0.000 1.405 248 I HN 0.808 nan 8.210 nan 0.000 0.478 249 D N 5.278 125.554 120.400 -0.208 0.000 2.149 249 D HA -0.078 4.564 4.640 0.003 0.000 0.201 249 D C 1.900 178.105 176.300 -0.158 0.000 0.972 249 D CA 0.999 54.880 54.000 -0.199 0.000 0.835 249 D CB 0.654 41.324 40.800 -0.218 0.000 0.966 249 D HN 0.645 nan 8.370 nan 0.000 0.476 250 A N -0.021 122.703 122.820 -0.161 0.000 2.125 250 A HA -0.072 4.250 4.320 0.003 0.000 0.219 250 A C 2.124 179.617 177.584 -0.152 0.000 1.156 250 A CA 0.872 52.825 52.037 -0.139 0.000 0.671 250 A CB -0.213 18.706 19.000 -0.136 0.000 0.794 250 A HN 0.316 nan 8.150 nan 0.000 0.459 251 L N -2.283 118.821 121.223 -0.197 0.000 2.920 251 L HA 0.311 4.653 4.340 0.003 0.000 0.257 251 L C 1.267 178.048 176.870 -0.147 0.000 1.150 251 L CA 0.371 55.078 54.840 -0.221 0.000 0.959 251 L CB 0.373 42.174 42.059 -0.429 0.000 1.321 251 L HN 0.450 nan 8.230 nan 0.000 0.555 252 G N 1.983 110.710 108.800 -0.122 0.000 2.298 252 G HA2 -0.271 3.691 3.960 0.003 0.000 0.287 252 G HA3 -0.271 3.691 3.960 0.003 0.000 0.287 252 G C -0.300 174.564 174.900 -0.061 0.000 1.075 252 G CA 0.077 45.132 45.100 -0.074 0.000 0.960 252 G HN 0.271 nan 8.290 nan 0.000 0.502 253 I N 0.360 120.880 120.570 -0.084 0.000 2.447 253 I HA 0.522 4.694 4.170 0.003 0.000 0.287 253 I C 0.418 176.532 176.117 -0.006 0.000 1.023 253 I CA -0.559 60.706 61.300 -0.059 0.000 1.083 253 I CB 2.060 39.991 38.000 -0.115 0.000 1.245 253 I HN 0.159 nan 8.210 nan 0.000 0.434 257 E N 0.403 120.623 120.200 0.033 0.000 2.150 257 E HA -0.095 4.257 4.350 0.003 0.000 0.193 257 E C 0.911 177.547 176.600 0.060 0.000 0.985 257 E CA 1.802 58.231 56.400 0.049 0.000 0.814 257 E CB 0.093 29.820 29.700 0.045 0.000 0.752 257 E HN 0.412 nan 8.360 nan 0.000 0.466 258 T N 1.714 116.296 114.554 0.046 0.000 2.737 258 T HA -0.095 4.257 4.350 0.003 0.000 0.265 258 T C 2.104 176.846 174.700 0.069 0.000 1.038 258 T CA 0.666 62.796 62.100 0.050 0.000 1.144 258 T CB -0.225 68.657 68.868 0.024 0.000 0.866 258 T HN 0.074 nan 8.240 nan 0.000 0.434 259 L N 0.943 122.194 121.223 0.047 0.000 2.046 259 L HA -0.114 4.228 4.340 0.003 0.000 0.208 259 L C 2.283 179.296 176.870 0.238 0.000 1.077 259 L CA 1.269 56.134 54.840 0.041 0.000 0.747 259 L CB -0.520 41.510 42.059 -0.047 0.000 0.896 259 L HN 0.158 nan 8.230 nan 0.000 0.432 260 D N -0.381 120.147 120.400 0.213 0.000 2.269 260 D HA -0.111 4.531 4.640 0.003 0.000 0.208 260 D C 2.093 178.513 176.300 0.200 0.000 0.963 260 D CA 0.706 54.854 54.000 0.246 0.000 0.864 260 D CB 0.028 40.921 40.800 0.154 0.000 0.936 260 D HN 0.212 nan 8.370 nan 0.000 0.505 261 K N -0.025 120.476 120.400 0.167 0.000 2.057 261 K HA -0.091 4.231 4.320 0.003 0.000 0.207 261 K C 2.059 178.773 176.600 0.190 0.000 1.049 261 K CA 0.930 57.305 56.287 0.147 0.000 0.931 261 K CB -0.118 32.459 32.500 0.128 0.000 0.714 261 K HN 0.180 nan 8.250 nan 0.000 0.440 262 C N 0.817 120.275 119.300 0.263 0.000 2.440 262 C HA -0.057 4.404 4.460 0.003 0.000 0.278 262 C C 2.540 177.800 174.990 0.451 0.000 1.295 262 C CA 0.468 59.700 59.018 0.357 0.000 1.738 262 C CB -0.456 27.500 27.740 0.361 0.000 1.987 262 C HN 0.469 nan 8.230 nan 0.000 0.492 263 K N 0.861 121.539 120.400 0.463 0.000 2.025 263 K HA -0.177 4.145 4.320 0.003 0.000 0.207 263 K C 2.158 178.713 176.600 -0.076 0.000 1.049 263 K CA 1.473 57.708 56.287 -0.086 0.000 0.933 263 K CB -0.168 32.158 32.500 -0.289 0.000 0.714 263 K HN 0.544 nan 8.250 nan 0.000 0.438 264 E N 0.082 120.296 120.200 0.024 0.000 2.028 264 E HA -0.121 4.231 4.350 0.003 0.000 0.190 264 E C 1.905 178.528 176.600 0.038 0.000 0.984 264 E CA 1.066 57.474 56.400 0.014 0.000 0.800 264 E CB 0.081 29.801 29.700 0.033 0.000 0.758 264 E HN 0.268 nan 8.360 nan 0.000 0.448 265 I N 0.625 121.243 120.570 0.080 0.000 3.030 265 I HA -0.127 4.044 4.170 0.003 0.000 0.270 265 I C 1.978 178.160 176.117 0.110 0.000 1.211 265 I CA 0.309 61.662 61.300 0.088 0.000 1.479 265 I CB 0.245 38.302 38.000 0.095 0.000 1.105 265 I HN 0.164 nan 8.210 nan 0.000 0.447 266 L N -0.055 121.249 121.223 0.135 0.000 2.269 266 L HA 0.278 4.620 4.340 0.003 0.000 0.200 266 L C 0.983 177.908 176.870 0.091 0.000 1.069 266 L CA 0.446 55.376 54.840 0.151 0.000 0.804 266 L CB -0.704 41.484 42.059 0.214 0.000 0.987 266 L HN 0.321 nan 8.230 nan 0.000 0.468 267 G N 0.835 109.664 108.800 0.048 0.000 2.345 267 G HA2 0.020 3.982 3.960 0.003 0.000 0.205 267 G HA3 0.020 3.982 3.960 0.003 0.000 0.205 267 G C 0.098 174.986 174.900 -0.020 0.000 0.534 267 G CA 0.274 45.345 45.100 -0.048 0.000 0.968 267 G HN 0.664 nan 8.290 nan 0.000 0.330 268 G N 0.667 109.456 108.800 -0.019 0.000 2.506 268 G HA2 0.617 4.579 3.960 0.003 0.000 0.292 268 G HA3 0.617 4.579 3.960 0.003 0.000 0.292 268 G C 0.303 175.257 174.900 0.089 0.000 1.425 268 G CA 0.260 45.377 45.100 0.029 0.000 0.788 268 G HN 0.325 nan 8.290 nan 0.000 0.490 269 E N -0.678 119.580 120.200 0.098 0.000 2.110 269 E HA -0.058 4.294 4.350 0.003 0.000 0.193 269 E C 1.362 178.131 176.600 0.281 0.000 0.988 269 E CA 1.566 58.057 56.400 0.153 0.000 0.804 269 E CB -0.085 29.664 29.700 0.082 0.000 0.745 269 E HN 0.607 nan 8.360 nan 0.000 0.458 270 T N -1.325 113.351 114.554 0.204 0.000 2.910 270 T HA 0.234 4.586 4.350 0.003 0.000 0.293 270 T C 1.232 176.079 174.700 0.246 0.000 1.015 270 T CA -0.498 61.693 62.100 0.152 0.000 1.094 270 T CB 1.429 70.324 68.868 0.045 0.000 0.968 270 T HN -0.067 nan 8.240 nan 0.000 0.521 271 I N 0.461 121.019 120.570 -0.020 0.000 2.252 271 I HA -0.020 4.152 4.170 0.003 0.000 0.245 271 I C 0.599 176.765 176.117 0.082 0.000 1.102 271 I CA 1.008 62.205 61.300 -0.173 0.000 1.385 271 I CB 0.068 37.710 38.000 -0.595 0.000 1.064 271 I HN 0.526 nan 8.210 nan 0.000 0.414 272 I N 1.086 121.673 120.570 0.029 0.000 2.336 272 I HA 0.444 4.615 4.170 0.003 0.000 0.292 272 I C 0.178 176.287 176.117 -0.013 0.000 0.991 272 I CA -0.152 61.175 61.300 0.045 0.000 1.227 272 I CB 0.901 38.914 38.000 0.022 0.000 1.366 272 I HN -0.049 nan 8.210 nan 0.000 0.466 273 A N 4.545 127.344 122.820 -0.035 0.000 2.566 273 A HA 0.711 5.033 4.320 0.003 0.000 0.292 273 A C -0.255 177.139 177.584 -0.317 0.000 1.112 273 A CA -0.487 51.474 52.037 -0.126 0.000 0.707 273 A CB 1.675 20.677 19.000 0.004 0.000 1.302 273 A HN 0.621 nan 8.150 nan 0.000 0.409 274 S N -0.798 114.706 115.700 -0.327 0.000 2.634 274 S HA 0.317 4.789 4.470 0.003 0.000 0.261 274 S C 1.260 175.829 174.600 -0.052 0.000 1.271 274 S CA 0.660 58.648 58.200 -0.354 0.000 0.985 274 S CB 0.313 63.367 63.200 -0.243 0.000 0.968 274 S HN 1.174 nan 8.310 nan 0.000 0.568 275 T N 0.646 115.256 114.554 0.094 0.000 2.962 275 T HA 0.064 4.416 4.350 0.003 0.000 0.270 275 T C 1.346 176.088 174.700 0.070 0.000 1.088 275 T CA 0.829 63.018 62.100 0.148 0.000 1.127 275 T CB -0.296 68.687 68.868 0.191 0.000 0.883 275 T HN 0.599 nan 8.240 nan 0.000 0.493 276 R N 0.882 121.400 120.500 0.030 0.000 2.586 276 R HA 0.306 4.648 4.340 0.003 0.000 0.306 276 R C 0.057 176.357 176.300 -0.000 0.000 1.079 276 R CA -0.281 55.828 56.100 0.015 0.000 1.083 276 R CB 0.013 30.320 30.300 0.011 0.000 1.306 276 R HN 0.302 nan 8.270 nan 0.000 0.567 277 R N -0.577 119.922 120.500 -0.000 0.000 3.878 277 R HA -0.181 4.161 4.340 0.003 0.000 0.330 277 R C -0.663 175.627 176.300 -0.018 0.000 1.186 277 R CA 0.976 57.074 56.100 -0.003 0.000 0.885 277 R CB -1.844 28.456 30.300 0.001 0.000 1.377 277 R HN 0.347 nan 8.270 nan 0.000 0.523 278 E N 0.995 121.167 120.200 -0.046 0.000 2.249 278 E HA 0.413 4.765 4.350 0.003 0.000 0.263 278 E C -2.361 174.183 176.600 -0.092 0.000 0.950 278 E CA -2.316 54.050 56.400 -0.056 0.000 0.827 278 E CB 1.976 31.642 29.700 -0.056 0.000 1.220 278 E HN -0.133 nan 8.360 nan 0.000 0.411 279 P HA 0.153 nan 4.420 nan 0.000 0.275 279 P C -0.694 176.514 177.300 -0.153 0.000 1.227 279 P CA -0.211 62.829 63.100 -0.100 0.000 0.781 279 P CB 0.633 32.296 31.700 -0.062 0.000 0.906 280 L N 1.725 122.821 121.223 -0.211 0.000 2.387 280 L HA 0.393 4.735 4.340 0.003 0.000 0.266 280 L C 1.012 177.773 176.870 -0.181 0.000 1.059 280 L CA -0.185 54.496 54.840 -0.264 0.000 0.801 280 L CB 0.844 42.648 42.059 -0.425 0.000 1.223 280 L HN 0.403 nan 8.230 nan 0.000 0.456 281 S N -0.437 115.166 115.700 -0.162 0.000 2.489 281 S HA 0.198 4.669 4.470 0.003 0.000 0.277 281 S C 1.087 175.622 174.600 -0.108 0.000 1.230 281 S CA -0.316 57.820 58.200 -0.107 0.000 1.053 281 S CB 0.987 64.144 63.200 -0.072 0.000 0.955 281 S HN 0.597 nan 8.310 nan 0.000 0.488 282 S N 4.332 119.972 115.700 -0.100 0.000 2.406 282 S HA -0.198 4.274 4.470 0.003 0.000 0.242 282 S C 2.028 176.569 174.600 -0.099 0.000 1.079 282 S CA 2.038 60.169 58.200 -0.116 0.000 1.133 282 S CB -1.295 61.851 63.200 -0.091 0.000 1.005 282 S HN 1.017 nan 8.310 nan 0.000 0.443 283 G N 1.156 109.926 108.800 -0.050 0.000 2.422 283 G HA2 -0.196 3.766 3.960 0.003 0.000 0.218 283 G HA3 -0.196 3.766 3.960 0.003 0.000 0.218 283 G C 1.484 176.410 174.900 0.042 0.000 1.146 283 G CA 1.541 46.638 45.100 -0.004 0.000 0.769 283 G HN 0.599 nan 8.290 nan 0.000 0.547 284 T N 0.789 115.359 114.554 0.027 0.000 2.708 284 T HA -0.107 4.245 4.350 0.003 0.000 0.266 284 T C 2.362 177.171 174.700 0.182 0.000 1.037 284 T CA 0.994 63.154 62.100 0.101 0.000 1.146 284 T CB -0.526 68.344 68.868 0.004 0.000 0.865 284 T HN 0.019 nan 8.240 nan 0.000 0.435 285 V N 1.652 121.614 119.914 0.080 0.000 2.231 285 V HA -0.246 3.876 4.120 0.003 0.000 0.250 285 V C 2.934 179.178 176.094 0.249 0.000 1.058 285 V CA 2.354 64.754 62.300 0.165 0.000 1.022 285 V CB -0.919 30.858 31.823 -0.077 0.000 0.640 285 V HN 0.639 nan 8.190 nan 0.000 0.445 286 S N -0.902 114.852 115.700 0.089 0.000 2.359 286 S HA -0.287 4.185 4.470 0.003 0.000 0.224 286 S C 2.175 176.991 174.600 0.360 0.000 1.035 286 S CA 2.067 60.414 58.200 0.245 0.000 1.018 286 S CB -0.420 62.856 63.200 0.127 0.000 0.876 286 S HN 0.522 nan 8.310 nan 0.000 0.448 287 R N -1.215 119.452 120.500 0.279 0.000 2.096 287 R HA -0.146 4.196 4.340 0.003 0.000 0.240 287 R C 2.129 178.627 176.300 0.330 0.000 1.139 287 R CA 2.232 58.498 56.100 0.275 0.000 0.952 287 R CB -0.491 29.981 30.300 0.288 0.000 0.854 287 R HN 0.531 nan 8.270 nan 0.000 0.436 288 Y N -0.632 119.802 120.300 0.224 0.000 2.263 288 Y HA -0.094 4.458 4.550 0.003 0.000 0.292 288 Y C 1.066 177.071 175.900 0.175 0.000 1.130 288 Y CA 0.397 58.602 58.100 0.175 0.000 1.179 288 Y CB -0.468 38.104 38.460 0.186 0.000 0.998 288 Y HN 0.003 nan 8.280 nan 0.000 0.532 292 A N 1.413 124.130 122.820 -0.172 0.000 1.972 292 A HA -0.183 4.138 4.320 0.003 0.000 0.219 292 A C 1.916 179.376 177.584 -0.206 0.000 1.169 292 A CA 1.936 53.877 52.037 -0.159 0.000 0.635 292 A CB -0.481 18.455 19.000 -0.106 0.000 0.810 292 A HN 0.293 nan 8.150 nan 0.000 0.446 293 R N -0.038 120.253 120.500 -0.348 0.000 2.070 293 R HA -0.161 4.180 4.340 0.003 0.000 0.232 293 R C 2.106 178.351 176.300 -0.092 0.000 1.138 293 R CA 2.025 57.957 56.100 -0.280 0.000 0.936 293 R CB -0.374 29.676 30.300 -0.416 0.000 0.839 293 R HN 0.448 nan 8.270 nan 0.000 0.429 294 K N -0.075 120.269 120.400 -0.093 0.000 2.044 294 K HA -0.134 4.187 4.320 0.003 0.000 0.210 294 K C 2.079 178.649 176.600 -0.051 0.000 1.049 294 K CA 1.652 57.911 56.287 -0.046 0.000 0.927 294 K CB -0.237 32.230 32.500 -0.056 0.000 0.713 294 K HN 0.361 nan 8.250 nan 0.000 0.443 295 A N 0.527 123.303 122.820 -0.073 0.000 2.121 295 A HA -0.113 4.209 4.320 0.003 0.000 0.218 295 A C 2.045 179.595 177.584 -0.056 0.000 1.154 295 A CA 1.651 53.649 52.037 -0.066 0.000 0.679 295 A CB -0.351 18.602 19.000 -0.077 0.000 0.795 295 A HN 0.284 nan 8.150 nan 0.000 0.458 296 S N -1.286 114.382 115.700 -0.053 0.000 2.436 296 S HA 0.257 4.729 4.470 0.003 0.000 0.228 296 S C 1.573 176.147 174.600 -0.043 0.000 1.014 296 S CA 1.510 59.686 58.200 -0.040 0.000 0.950 296 S CB -0.394 62.792 63.200 -0.023 0.000 0.784 296 S HN 1.791 nan 8.310 nan 0.000 0.504 297 G N 0.438 109.211 108.800 -0.045 0.000 2.162 297 G HA2 -0.238 3.724 3.960 0.003 0.000 0.260 297 G HA3 -0.238 3.724 3.960 0.003 0.000 0.260 297 G C -0.011 174.820 174.900 -0.114 0.000 0.976 297 G CA 0.527 45.590 45.100 -0.062 0.000 0.655 297 G HN 0.581 nan 8.290 nan 0.000 0.533 298 L N 0.917 122.044 121.223 -0.160 0.000 2.472 298 L HA 0.674 5.016 4.340 0.003 0.000 0.260 298 L C 0.905 177.391 176.870 -0.639 0.000 1.209 298 L CA 0.640 55.267 54.840 -0.355 0.000 0.817 298 L CB 1.422 43.259 42.059 -0.370 0.000 1.106 298 L HN 0.159 nan 8.230 nan 0.000 0.479 299 S N 1.208 116.494 115.700 -0.690 0.000 2.475 299 S HA 0.754 5.225 4.470 0.003 0.000 0.298 299 S C -1.037 173.071 174.600 -0.820 0.000 1.119 299 S CA -0.459 57.388 58.200 -0.588 0.000 1.085 299 S CB 0.223 63.268 63.200 -0.258 0.000 1.028 299 S HN 0.316 nan 8.310 nan 0.000 0.489 300 F N 1.288 121.243 119.950 0.008 0.000 2.620 300 F HA 0.521 5.049 4.527 0.001 0.000 0.320 300 F C -0.128 175.678 175.800 0.010 0.000 1.069 300 F CA -1.178 56.830 58.000 0.013 0.000 0.953 300 F CB 1.279 40.288 39.000 0.016 0.000 1.322 300 F HN 0.356 nan 8.300 nan 0.000 0.479 301 E N 0.426 120.759 120.200 0.223 0.000 2.216 301 E HA 0.586 4.938 4.350 0.003 0.000 0.279 301 E C 0.513 177.180 176.600 0.112 0.000 0.997 301 E CA -0.108 56.366 56.400 0.124 0.000 0.817 301 E CB 1.275 31.017 29.700 0.070 0.000 1.096 301 E HN 0.921 nan 8.360 nan 0.000 0.393 302 G N 3.135 111.982 108.800 0.077 0.000 2.539 302 G HA2 -0.257 3.705 3.960 0.003 0.000 0.256 302 G HA3 -0.257 3.705 3.960 0.003 0.000 0.256 302 G C -0.890 174.042 174.900 0.054 0.000 1.233 302 G CA -0.260 44.870 45.100 0.051 0.000 0.936 302 G HN 0.585 nan 8.290 nan 0.000 0.571 303 D N 3.168 123.578 120.400 0.016 0.000 2.302 303 D HA 0.548 5.190 4.640 0.003 0.000 0.248 303 D C -2.048 174.194 176.300 -0.097 0.000 1.094 303 D CA -0.688 53.303 54.000 -0.014 0.000 0.897 303 D CB 0.832 41.621 40.800 -0.018 0.000 1.200 303 D HN 0.309 nan 8.370 nan 0.000 0.429 304 P HA 0.205 nan 4.420 nan 0.000 0.275 304 P C -2.462 174.577 177.300 -0.434 0.000 1.227 304 P CA -1.102 61.644 63.100 -0.591 0.000 0.781 304 P CB 0.043 31.474 31.700 -0.449 0.000 0.906 305 P HA 0.066 nan 4.420 nan 0.000 0.270 305 P C 0.084 177.390 177.300 0.009 0.000 1.227 305 P CA 0.286 63.282 63.100 -0.173 0.000 0.788 305 P CB 0.302 31.919 31.700 -0.138 0.000 0.926 306 T N -2.089 112.568 114.554 0.172 0.000 2.696 306 T HA 0.332 4.684 4.350 0.003 0.000 0.291 306 T C 0.632 175.539 174.700 0.345 0.000 1.095 306 T CA -0.506 61.848 62.100 0.424 0.000 1.026 306 T CB -0.014 69.049 68.868 0.324 0.000 1.390 306 T HN 0.124 nan 8.240 nan 0.000 0.513 307 F N 1.402 121.419 119.950 0.112 0.000 2.063 307 F HA -0.137 4.392 4.527 0.003 0.000 0.298 307 F C 2.423 178.120 175.800 -0.172 0.000 1.109 307 F CA 2.867 60.639 58.000 -0.379 0.000 1.212 307 F CB -1.168 37.683 39.000 -0.248 0.000 0.973 307 F HN 0.970 nan 8.300 nan 0.000 0.480 308 H N -0.251 119.025 119.070 0.342 0.000 2.431 308 H HA -0.204 4.354 4.556 0.003 0.000 0.297 308 H C 2.194 177.538 175.328 0.026 0.000 1.115 308 H CA 1.875 58.049 56.048 0.210 0.000 1.277 308 H CB -0.386 29.443 29.762 0.112 0.000 1.372 308 H HN 0.257 nan 8.280 nan 0.000 0.516 309 E N 0.784 121.058 120.200 0.124 0.000 2.233 309 E HA -0.189 4.163 4.350 0.003 0.000 0.199 309 E C 2.236 178.733 176.600 -0.173 0.000 1.004 309 E CA 1.068 57.467 56.400 -0.001 0.000 0.819 309 E CB -0.291 29.430 29.700 0.035 0.000 0.738 309 E HN 0.655 nan 8.360 nan 0.000 0.478 310 L N -0.423 120.625 121.223 -0.293 0.000 2.131 310 L HA -0.151 4.191 4.340 0.003 0.000 0.210 310 L C 2.731 179.439 176.870 -0.271 0.000 1.092 310 L CA 0.998 55.628 54.840 -0.349 0.000 0.759 310 L CB -0.249 41.406 42.059 -0.672 0.000 0.903 310 L HN 0.026 nan 8.230 nan 0.000 0.435 311 R N -0.880 119.417 120.500 -0.338 0.000 2.075 311 R HA -0.146 4.196 4.340 0.003 0.000 0.232 311 R C 2.637 178.726 176.300 -0.351 0.000 1.126 311 R CA 1.547 57.438 56.100 -0.349 0.000 0.963 311 R CB -0.285 29.684 30.300 -0.551 0.000 0.858 311 R HN 0.230 nan 8.270 nan 0.000 0.435 312 S N 0.681 116.121 115.700 -0.434 0.000 2.368 312 S HA -0.108 4.364 4.470 0.003 0.000 0.224 312 S C 1.889 176.355 174.600 -0.224 0.000 1.029 312 S CA 0.784 58.721 58.200 -0.437 0.000 0.988 312 S CB -0.125 62.815 63.200 -0.434 0.000 0.838 312 S HN 0.191 nan 8.310 nan 0.000 0.462 313 L N 2.072 123.196 121.223 -0.165 0.000 2.017 313 L HA -0.022 4.320 4.340 0.003 0.000 0.208 313 L C 2.650 179.457 176.870 -0.105 0.000 1.073 313 L CA 2.543 57.318 54.840 -0.110 0.000 0.745 313 L CB -1.508 40.496 42.059 -0.091 0.000 0.894 313 L HN 0.495 nan 8.230 nan 0.000 0.432 314 S N -0.609 115.029 115.700 -0.104 0.000 2.372 314 S HA -0.277 4.195 4.470 0.003 0.000 0.227 314 S C 2.129 176.820 174.600 0.151 0.000 1.044 314 S CA 1.797 59.986 58.200 -0.019 0.000 1.050 314 S CB -0.629 62.594 63.200 0.039 0.000 0.901 314 S HN 0.605 nan 8.310 nan 0.000 0.447 315 A N 1.268 124.141 122.820 0.087 0.000 1.898 315 A HA 0.079 4.400 4.320 0.003 0.000 0.216 315 A C 2.330 179.989 177.584 0.126 0.000 1.181 315 A CA 1.323 53.445 52.037 0.141 0.000 0.620 315 A CB -0.682 18.349 19.000 0.051 0.000 0.819 315 A HN 0.624 nan 8.150 nan 0.000 0.442 316 R N -0.593 119.929 120.500 0.037 0.000 2.120 316 R HA 0.007 4.349 4.340 0.003 0.000 0.234 316 R C 1.739 178.054 176.300 0.026 0.000 1.123 316 R CA 1.294 57.413 56.100 0.032 0.000 0.975 316 R CB -0.286 30.014 30.300 -0.000 0.000 0.866 316 R HN 0.535 nan 8.270 nan 0.000 0.446 317 L N -1.650 119.561 121.223 -0.020 0.000 2.375 317 L HA -0.012 4.330 4.340 0.003 0.000 0.215 317 L C 1.564 178.403 176.870 -0.052 0.000 1.108 317 L CA 0.448 55.242 54.840 -0.076 0.000 0.830 317 L CB -0.238 41.718 42.059 -0.172 0.000 0.959 317 L HN 0.138 nan 8.230 nan 0.000 0.457 318 Y N 0.974 121.301 120.300 0.045 0.000 2.263 318 Y HA -0.223 4.328 4.550 0.003 0.000 0.292 318 Y C 2.680 178.660 175.900 0.133 0.000 1.130 318 Y CA 1.380 59.555 58.100 0.124 0.000 1.179 318 Y CB -0.220 38.333 38.460 0.154 0.000 0.998 318 Y HN 0.244 nan 8.280 nan 0.000 0.532 319 E N 0.485 120.836 120.200 0.252 0.000 2.049 319 E HA -0.288 4.063 4.350 0.003 0.000 0.198 319 E C 1.741 178.418 176.600 0.128 0.000 1.007 319 E CA 2.025 58.530 56.400 0.175 0.000 0.809 319 E CB -0.026 29.751 29.700 0.129 0.000 0.749 319 E HN 0.345 nan 8.360 nan 0.000 0.450 320 K N -0.033 120.420 120.400 0.089 0.000 2.186 320 K HA -0.026 4.296 4.320 0.003 0.000 0.202 320 K C 2.311 178.936 176.600 0.041 0.000 1.052 320 K CA 0.691 57.009 56.287 0.053 0.000 0.965 320 K CB 0.007 32.525 32.500 0.029 0.000 0.746 320 K HN 0.133 nan 8.250 nan 0.000 0.457 321 Q N 0.473 120.300 119.800 0.045 0.000 1.917 321 Q HA -0.109 4.233 4.340 0.003 0.000 0.205 321 Q C 1.894 177.920 176.000 0.042 0.000 0.988 321 Q CA 1.662 57.481 55.803 0.025 0.000 0.851 321 Q CB 0.122 28.862 28.738 0.004 0.000 0.916 321 Q HN 0.249 nan 8.270 nan 0.000 0.424 322 I N -1.288 119.335 120.570 0.088 0.000 3.325 322 I HA 0.038 4.210 4.170 0.003 0.000 0.237 322 I C 0.848 177.002 176.117 0.062 0.000 1.068 322 I CA 0.437 61.749 61.300 0.021 0.000 1.511 322 I CB 0.492 38.403 38.000 -0.148 0.000 1.409 322 I HN 0.155 nan 8.210 nan 0.000 0.464 323 S N -0.565 115.224 115.700 0.148 0.000 2.567 323 S HA 0.212 4.684 4.470 0.003 0.000 0.270 323 S C -0.694 174.028 174.600 0.204 0.000 1.152 323 S CA -0.740 57.550 58.200 0.151 0.000 0.835 323 S CB 1.482 64.746 63.200 0.106 0.000 1.115 323 S HN 0.191 nan 8.310 nan 0.000 0.459 324 D N 1.087 121.577 120.400 0.150 0.000 2.178 324 D HA -0.001 4.641 4.640 0.003 0.000 0.201 324 D C 1.522 177.908 176.300 0.142 0.000 0.980 324 D CA 1.219 55.302 54.000 0.139 0.000 0.842 324 D CB -0.008 40.854 40.800 0.104 0.000 0.948 324 D HN 0.562 nan 8.370 nan 0.000 0.472 325 K N -0.507 119.989 120.400 0.159 0.000 2.155 325 K HA -0.051 4.270 4.320 0.003 0.000 0.203 325 K C 1.786 178.552 176.600 0.277 0.000 1.052 325 K CA 0.438 56.837 56.287 0.188 0.000 0.948 325 K CB -0.113 32.488 32.500 0.169 0.000 0.728 325 K HN 0.200 nan 8.250 nan 0.000 0.448 326 F N 1.533 121.532 119.950 0.081 0.000 2.128 326 F HA -0.120 4.409 4.527 0.003 0.000 0.295 326 F C 2.273 178.064 175.800 -0.014 0.000 1.100 326 F CA 1.071 59.084 58.000 0.022 0.000 1.260 326 F CB -0.067 38.923 39.000 -0.017 0.000 1.009 326 F HN -0.046 nan 8.300 nan 0.000 0.476 327 A N -0.076 122.752 122.820 0.013 0.000 1.917 327 A HA -0.304 4.018 4.320 0.003 0.000 0.219 327 A C 2.074 179.621 177.584 -0.062 0.000 1.182 327 A CA 2.092 54.094 52.037 -0.058 0.000 0.633 327 A CB -1.028 18.045 19.000 0.121 0.000 0.819 327 A HN 0.582 nan 8.150 nan 0.000 0.448 328 Q N -1.526 118.276 119.800 0.004 0.000 2.050 328 Q HA -0.222 4.120 4.340 0.003 0.000 0.202 328 Q C 1.957 177.892 176.000 -0.108 0.000 0.980 328 Q CA 2.024 57.817 55.803 -0.016 0.000 0.840 328 Q CB -0.214 28.502 28.738 -0.037 0.000 0.898 328 Q HN 0.858 nan 8.270 nan 0.000 0.424 329 H N -1.069 117.891 119.070 -0.184 0.000 2.353 329 H HA -0.126 4.432 4.556 0.003 0.000 0.300 329 H C 1.595 176.761 175.328 -0.270 0.000 1.090 329 H CA 1.487 57.410 56.048 -0.208 0.000 1.327 329 H CB 0.169 29.806 29.762 -0.208 0.000 1.383 329 H HN 0.147 nan 8.280 nan 0.000 0.508 330 L N -0.617 120.417 121.223 -0.315 0.000 2.093 330 L HA -0.121 4.220 4.340 0.003 0.000 0.208 330 L C 1.871 178.632 176.870 -0.181 0.000 1.085 330 L CA 0.934 55.554 54.840 -0.367 0.000 0.755 330 L CB -0.428 41.233 42.059 -0.664 0.000 0.904 330 L HN 0.245 nan 8.230 nan 0.000 0.435 331 L N -0.350 120.813 121.223 -0.101 0.000 2.201 331 L HA 0.027 4.369 4.340 0.003 0.000 0.212 331 L C 1.804 178.700 176.870 0.043 0.000 1.105 331 L CA 1.569 56.416 54.840 0.012 0.000 0.775 331 L CB -0.922 41.218 42.059 0.135 0.000 0.913 331 L HN 0.456 nan 8.230 nan 0.000 0.440 332 G N -2.282 106.526 108.800 0.014 0.000 2.157 332 G HA2 -0.337 3.624 3.960 0.003 0.000 0.248 332 G HA3 -0.337 3.624 3.960 0.003 0.000 0.248 332 G C 0.290 175.227 174.900 0.062 0.000 0.979 332 G CA 0.375 45.487 45.100 0.020 0.000 0.650 332 G HN 0.530 nan 8.290 nan 0.000 0.529 333 H N 0.434 119.487 119.070 -0.028 0.000 2.473 333 H HA 0.722 5.280 4.556 0.003 0.000 0.327 333 H C 1.119 176.404 175.328 -0.072 0.000 1.105 333 H CA -0.122 55.906 56.048 -0.034 0.000 1.280 333 H CB 0.995 30.757 29.762 0.000 0.000 1.450 333 H HN 0.079 nan 8.280 nan 0.000 0.492 334 K N 2.407 122.398 120.400 -0.682 0.000 2.267 334 K HA 0.052 4.374 4.320 0.003 0.000 0.213 334 K C 1.347 177.641 176.600 -0.511 0.000 1.060 334 K CA 0.704 56.689 56.287 -0.503 0.000 0.935 334 K CB -0.003 32.358 32.500 -0.231 0.000 1.096 334 K HN 0.710 nan 8.250 nan 0.000 0.468 335 S N 1.306 116.764 115.700 -0.404 0.000 2.106 335 S HA -0.044 4.428 4.470 0.003 0.000 0.185 335 S C 0.548 175.083 174.600 -0.109 0.000 1.399 335 S CA 0.771 58.869 58.200 -0.170 0.000 1.494 335 S CB -0.153 63.016 63.200 -0.052 0.000 0.576 335 S HN 0.125 nan 8.310 nan 0.000 0.391 336 D N -0.792 119.597 120.400 -0.017 0.000 2.562 336 D HA 0.373 5.015 4.640 0.003 0.000 0.246 336 D C -0.463 175.852 176.300 0.026 0.000 1.347 336 D CA -0.066 53.940 54.000 0.010 0.000 0.800 336 D CB 0.836 41.632 40.800 -0.006 0.000 1.111 336 D HN 0.405 nan 8.370 nan 0.000 0.508 340 S N -1.356 114.402 115.700 0.097 0.000 2.727 340 S HA 0.150 4.622 4.470 0.003 0.000 0.249 340 S C 1.021 175.664 174.600 0.072 0.000 1.079 340 S CA 0.481 58.729 58.200 0.080 0.000 0.912 340 S CB -0.193 63.039 63.200 0.054 0.000 0.861 340 S HN 0.252 nan 8.310 nan 0.000 0.484 341 Q N -0.377 119.437 119.800 0.023 0.000 2.244 341 Q HA 0.337 4.678 4.340 0.003 0.000 0.239 341 Q C -0.594 175.493 176.000 0.145 0.000 0.890 341 Q CA -0.014 55.801 55.803 0.019 0.000 0.964 341 Q CB 0.020 28.715 28.738 -0.070 0.000 1.076 341 Q HN 0.567 nan 8.270 nan 0.000 0.447 342 F N -1.527 118.427 119.950 0.007 0.000 2.938 342 F HA 0.163 4.691 4.527 0.002 0.000 0.370 342 F C 1.672 177.490 175.800 0.030 0.000 0.981 342 F CA 0.119 58.128 58.000 0.015 0.000 1.108 342 F CB 0.418 39.420 39.000 0.004 0.000 1.086 342 F HN 0.111 nan 8.300 nan 0.000 0.569 343 R N 0.344 120.975 120.500 0.217 0.000 2.308 343 R HA 0.093 4.435 4.340 0.003 0.000 0.202 343 R C -0.305 176.053 176.300 0.096 0.000 0.898 343 R CA 0.077 56.254 56.100 0.128 0.000 1.046 343 R CB -0.037 30.335 30.300 0.120 0.000 1.026 343 R HN -0.105 nan 8.270 nan 0.000 0.512 344 D N 1.816 122.277 120.400 0.102 0.000 2.443 344 D HA -0.069 4.572 4.640 0.003 0.000 0.234 344 D C 0.452 176.790 176.300 0.063 0.000 1.172 344 D CA 0.522 54.567 54.000 0.074 0.000 0.878 344 D CB 0.913 41.758 40.800 0.074 0.000 1.204 344 D HN 0.269 nan 8.370 nan 0.000 0.453 345 D N 1.108 121.533 120.400 0.041 0.000 2.490 345 D HA 0.008 4.650 4.640 0.003 0.000 0.244 345 D C 0.115 176.427 176.300 0.019 0.000 0.979 345 D CA -0.109 53.910 54.000 0.031 0.000 0.924 345 D CB 0.021 40.837 40.800 0.026 0.000 1.075 345 D HN 0.360 nan 8.370 nan 0.000 0.488 346 R N 0.514 121.016 120.500 0.003 0.000 2.979 346 R HA -0.051 4.291 4.340 0.003 0.000 0.272 346 R C 0.906 177.191 176.300 -0.025 0.000 0.981 346 R CA 0.017 56.114 56.100 -0.006 0.000 0.653 346 R CB -1.719 28.589 30.300 0.014 0.000 1.397 346 R HN 0.522 nan 8.270 nan 0.000 0.416 347 G N 0.261 109.022 108.800 -0.066 0.000 5.426 347 G HA2 -0.462 3.500 3.960 0.003 0.000 0.297 347 G HA3 -0.462 3.500 3.960 0.003 0.000 0.297 347 G C 0.984 175.800 174.900 -0.140 0.000 1.422 347 G CA 0.499 45.534 45.100 -0.109 0.000 0.938 347 G HN 0.447 nan 8.290 nan 0.000 0.754 348 R N 1.404 121.870 120.500 -0.056 0.000 2.491 348 R HA -0.185 4.157 4.340 0.003 0.000 0.201 348 R C 1.211 177.502 176.300 -0.014 0.000 1.000 348 R CA 2.222 58.316 56.100 -0.009 0.000 0.746 348 R CB -0.779 29.549 30.300 0.047 0.000 0.823 348 R HN 0.674 nan 8.270 nan 0.000 0.407 349 E N -0.413 119.806 120.200 0.033 0.000 2.301 349 E HA 0.030 4.381 4.350 0.003 0.000 0.275 349 E C -1.102 175.565 176.600 0.111 0.000 1.030 349 E CA -0.450 56.026 56.400 0.127 0.000 0.852 349 E CB 0.550 30.326 29.700 0.126 0.000 1.060 349 E HN 0.124 nan 8.360 nan 0.000 0.401 350 W N 3.313 124.627 121.300 0.024 0.000 2.332 350 W HA 0.161 4.825 4.660 0.006 0.000 0.306 350 W C 0.143 176.674 176.519 0.020 0.000 1.149 350 W CA -0.740 56.617 57.345 0.021 0.000 1.271 350 W CB 0.339 29.809 29.460 0.018 0.000 1.243 350 W HN 0.332 nan 8.180 nan 0.000 0.459 351 D N 4.008 124.530 120.400 0.203 0.000 2.422 351 D HA -0.046 4.595 4.640 0.003 0.000 0.263 351 D C -0.168 176.208 176.300 0.128 0.000 1.334 351 D CA 0.323 54.403 54.000 0.133 0.000 1.105 351 D CB 0.142 40.997 40.800 0.091 0.000 1.107 351 D HN 0.306 nan 8.370 nan 0.000 0.522 352 K N 3.219 123.688 120.400 0.114 0.000 2.412 352 K HA 0.140 4.462 4.320 0.003 0.000 0.284 352 K C 0.298 176.931 176.600 0.055 0.000 1.046 352 K CA -0.234 56.098 56.287 0.075 0.000 0.999 352 K CB 0.698 33.225 32.500 0.046 0.000 0.941 352 K HN 0.343 nan 8.250 nan 0.000 0.474 353 I N 1.897 122.496 120.570 0.049 0.000 2.834 353 I HA 0.106 4.278 4.170 0.003 0.000 0.305 353 I C 0.528 176.661 176.117 0.026 0.000 1.008 353 I CA -0.360 60.963 61.300 0.038 0.000 1.273 353 I CB 0.817 38.840 38.000 0.038 0.000 1.432 353 I HN 0.578 nan 8.210 nan 0.000 0.557 354 E N 2.402 122.616 120.200 0.022 0.000 2.447 354 E HA 0.605 4.957 4.350 0.003 0.000 0.251 354 E C -0.808 175.800 176.600 0.013 0.000 0.910 354 E CA -0.827 55.582 56.400 0.016 0.000 0.841 354 E CB 1.225 30.934 29.700 0.015 0.000 1.403 354 E HN 0.396 nan 8.360 nan 0.000 0.400 355 I N 0.553 121.128 120.570 0.009 0.000 3.282 355 I HA 0.296 4.468 4.170 0.003 0.000 0.335 355 I C -0.254 175.868 176.117 0.009 0.000 1.325 355 I CA 0.097 61.402 61.300 0.008 0.000 1.156 355 I CB -0.392 37.611 38.000 0.005 0.000 1.644 355 I HN 0.309 nan 8.210 nan 0.000 0.493 356 K N 0.000 120.407 120.400 0.012 0.000 2.780 356 K HA 0.000 4.322 4.320 0.003 0.000 0.191 356 K CA 0.000 56.295 56.287 0.013 0.000 0.838 356 K CB 0.000 32.507 32.500 0.012 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543