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 3ffi_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TTXXXXXXXX XXXXWMGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE AXXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.171 176.117 0.090 0.000 1.063 5 I CA 0.000 61.353 61.300 0.089 0.000 1.566 5 I CB 0.000 38.069 38.000 0.115 0.000 1.214 6 E N 3.894 124.143 120.200 0.080 0.000 2.222 6 E HA 0.778 5.126 4.350 -0.003 0.000 0.267 6 E C -0.280 176.374 176.600 0.089 0.000 0.963 6 E CA -0.681 55.767 56.400 0.080 0.000 0.837 6 E CB 0.996 30.735 29.700 0.066 0.000 1.183 6 E HN 0.502 nan 8.360 nan 0.000 0.403 7 T N -0.878 113.732 114.554 0.093 0.000 2.918 7 T HA 0.340 4.688 4.350 -0.003 0.000 0.302 7 T C 0.223 174.985 174.700 0.102 0.000 1.045 7 T CA -0.924 61.239 62.100 0.105 0.000 1.114 7 T CB 0.649 69.580 68.868 0.105 0.000 0.965 7 T HN 0.324 nan 8.240 nan 0.000 0.540 8 V N 5.635 125.621 119.914 0.120 0.000 2.461 8 V HA 0.332 4.450 4.120 -0.003 0.000 0.275 8 V C -1.738 174.438 176.094 0.136 0.000 1.047 8 V CA -1.823 60.558 62.300 0.135 0.000 0.955 8 V CB 0.664 32.593 31.823 0.177 0.000 0.988 8 V HN 0.870 nan 8.190 nan 0.000 0.471 9 P HA 0.173 nan 4.420 nan 0.000 0.267 9 P C -0.763 176.619 177.300 0.137 0.000 1.205 9 P CA 0.174 63.346 63.100 0.119 0.000 0.765 9 P CB 0.942 32.710 31.700 0.113 0.000 0.828 10 V N 4.234 124.150 119.914 0.003 0.000 2.715 10 V HA 0.504 4.622 4.120 -0.003 0.000 0.310 10 V C 0.331 176.416 176.094 -0.015 0.000 1.054 10 V CA -0.612 61.532 62.300 -0.259 0.000 0.928 10 V CB 1.931 33.195 31.823 -0.931 0.000 1.007 10 V HN 0.471 nan 8.190 nan 0.000 0.437 11 K N 2.082 122.492 120.400 0.016 0.000 2.433 11 K HA 0.664 4.982 4.320 -0.003 0.000 0.252 11 K C -0.149 176.529 176.600 0.130 0.000 1.015 11 K CA -0.721 55.647 56.287 0.135 0.000 0.860 11 K CB 2.498 35.084 32.500 0.143 0.000 1.359 11 K HN 0.418 nan 8.250 nan 0.000 0.452 12 L N 0.624 121.898 121.223 0.086 0.000 2.731 12 L HA 0.260 4.598 4.340 -0.003 0.000 0.240 12 L C -0.618 176.262 176.870 0.017 0.000 1.120 12 L CA 0.033 54.880 54.840 0.011 0.000 0.913 12 L CB 0.389 42.355 42.059 -0.156 0.000 1.213 12 L HN 0.723 nan 8.230 nan 0.000 0.515 13 K N -0.874 119.548 120.400 0.038 0.000 4.594 13 K HA -0.143 4.176 4.320 -0.003 0.000 0.887 13 K C -2.157 174.459 176.600 0.028 0.000 2.502 13 K CA 0.547 56.850 56.287 0.026 0.000 1.440 13 K CB -0.762 31.745 32.500 0.011 0.000 2.620 13 K HN -0.140 nan 8.250 nan 0.000 0.217 14 P HA 0.116 nan 4.420 nan 0.000 0.222 14 P C 0.581 177.900 177.300 0.032 0.000 1.157 14 P CA 1.563 64.683 63.100 0.033 0.000 0.816 14 P CB 0.390 32.108 31.700 0.029 0.000 0.813 15 G N 0.710 109.525 108.800 0.024 0.000 4.098 15 G HA2 0.531 4.490 3.960 -0.003 0.000 0.300 15 G HA3 0.531 4.490 3.960 -0.003 0.000 0.300 15 G C 0.222 175.137 174.900 0.025 0.000 1.187 15 G CA -0.277 44.839 45.100 0.026 0.000 0.964 15 G HN 0.315 nan 8.290 nan 0.000 0.559 16 M N -1.416 118.196 119.600 0.020 0.000 2.365 16 M HA 0.523 5.002 4.480 -0.003 0.000 0.288 16 M C -2.387 173.913 176.300 -0.000 0.000 1.152 16 M CA -0.835 54.475 55.300 0.018 0.000 0.948 16 M CB 2.225 34.832 32.600 0.012 0.000 1.729 16 M HN -0.138 nan 8.290 nan 0.000 0.487 17 D N 1.568 121.989 120.400 0.036 0.000 2.478 17 D HA 0.713 5.352 4.640 -0.003 0.000 0.274 17 D C 0.292 176.557 176.300 -0.059 0.000 1.234 17 D CA 0.378 54.421 54.000 0.071 0.000 1.069 17 D CB 1.535 42.466 40.800 0.219 0.000 1.113 17 D HN 0.859 nan 8.370 nan 0.000 0.571 18 G N -0.534 108.198 108.800 -0.114 0.000 2.651 18 G HA2 0.366 4.324 3.960 -0.003 0.000 0.260 18 G HA3 0.366 4.324 3.960 -0.003 0.000 0.260 18 G C -2.293 172.622 174.900 0.025 0.000 1.216 18 G CA -0.786 44.063 45.100 -0.419 0.000 0.913 18 G HN 0.385 nan 8.290 nan 0.000 0.535 19 P HA 0.248 nan 4.420 nan 0.000 0.276 19 P C -0.915 176.547 177.300 0.269 0.000 1.230 19 P CA -0.072 63.120 63.100 0.153 0.000 0.776 19 P CB 1.068 32.843 31.700 0.124 0.000 0.888 20 K N 2.150 122.671 120.400 0.202 0.000 3.022 20 K HA 0.324 4.642 4.320 -0.003 0.000 0.178 20 K C -0.640 176.032 176.600 0.120 0.000 1.089 20 K CA -0.559 55.826 56.287 0.163 0.000 0.916 20 K CB 1.009 33.589 32.500 0.133 0.000 1.159 20 K HN 0.216 nan 8.250 nan 0.000 0.592 21 V N 1.594 121.580 119.914 0.121 0.000 2.481 21 V HA 0.195 4.314 4.120 -0.003 0.000 0.286 21 V C 0.418 176.578 176.094 0.111 0.000 1.042 21 V CA -0.843 61.527 62.300 0.117 0.000 0.928 21 V CB 1.344 33.235 31.823 0.114 0.000 0.986 21 V HN 0.382 nan 8.190 nan 0.000 0.462 22 K N 2.633 123.112 120.400 0.131 0.000 2.382 22 K HA 0.193 4.512 4.320 -0.003 0.000 0.275 22 K C -0.048 176.642 176.600 0.150 0.000 1.009 22 K CA -0.239 56.121 56.287 0.121 0.000 0.970 22 K CB 0.463 33.043 32.500 0.133 0.000 0.934 22 K HN 0.605 nan 8.250 nan 0.000 0.479 23 Q N 3.039 122.893 119.800 0.089 0.000 2.288 23 Q HA 0.017 4.355 4.340 -0.003 0.000 0.258 23 Q C -1.300 174.787 176.000 0.145 0.000 0.957 23 Q CA -0.167 55.687 55.803 0.085 0.000 0.919 23 Q CB 0.573 29.320 28.738 0.016 0.000 1.185 23 Q HN 0.509 nan 8.270 nan 0.000 0.408 24 W N 6.755 128.099 121.300 0.074 0.000 2.238 24 W HA 0.283 4.941 4.660 -0.003 0.000 0.321 24 W C -2.218 174.343 176.519 0.070 0.000 1.293 24 W CA -2.066 55.358 57.345 0.133 0.000 1.204 24 W CB 0.865 30.512 29.460 0.311 0.000 1.167 24 W HN 0.595 nan 8.180 nan 0.000 0.553 25 P HA -0.013 nan 4.420 nan 0.000 0.264 25 P C -0.701 176.626 177.300 0.044 0.000 1.183 25 P CA 0.803 63.829 63.100 -0.124 0.000 0.763 25 P CB 0.443 31.983 31.700 -0.266 0.000 0.807 26 L N 1.725 122.952 121.223 0.006 0.000 2.341 26 L HA 0.492 4.831 4.340 -0.003 0.000 0.267 26 L C 0.898 177.734 176.870 -0.057 0.000 1.009 26 L CA -0.927 53.914 54.840 0.003 0.000 0.819 26 L CB 1.879 43.935 42.059 -0.005 0.000 1.323 26 L HN 0.314 nan 8.230 nan 0.000 0.425 27 T N -3.168 111.339 114.554 -0.079 0.000 2.860 27 T HA 0.040 4.388 4.350 -0.003 0.000 0.299 27 T C 0.886 175.526 174.700 -0.100 0.000 1.045 27 T CA -0.392 61.656 62.100 -0.086 0.000 1.071 27 T CB 1.376 70.197 68.868 -0.079 0.000 0.985 27 T HN 0.794 nan 8.240 nan 0.000 0.537 28 E N 0.895 121.045 120.200 -0.083 0.000 2.085 28 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 28 E C 2.061 178.580 176.600 -0.135 0.000 0.994 28 E CA 1.814 58.160 56.400 -0.090 0.000 0.801 28 E CB -0.135 29.529 29.700 -0.060 0.000 0.743 28 E HN 0.933 nan 8.360 nan 0.000 0.453 29 E N 0.509 120.630 120.200 -0.132 0.000 2.110 29 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 29 E C 1.944 178.240 176.600 -0.508 0.000 0.988 29 E CA 1.158 57.436 56.400 -0.203 0.000 0.804 29 E CB -0.161 29.519 29.700 -0.033 0.000 0.745 29 E HN 0.174 nan 8.360 nan 0.000 0.458 30 K N 0.563 120.675 120.400 -0.479 0.000 2.062 30 K HA -0.005 4.314 4.320 -0.003 0.000 0.205 30 K C 2.254 178.618 176.600 -0.395 0.000 1.051 30 K CA 1.212 57.134 56.287 -0.609 0.000 0.941 30 K CB -0.115 32.187 32.500 -0.331 0.000 0.719 30 K HN 0.183 nan 8.250 nan 0.000 0.440 31 I N 1.499 121.923 120.570 -0.244 0.000 2.226 31 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 31 I C 2.248 178.264 176.117 -0.168 0.000 1.100 31 I CA 1.415 62.618 61.300 -0.161 0.000 1.374 31 I CB -0.173 37.762 38.000 -0.109 0.000 1.057 31 I HN 0.127 nan 8.210 nan 0.000 0.413 32 K N 0.794 121.074 120.400 -0.200 0.000 2.026 32 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 32 K C 2.304 178.774 176.600 -0.216 0.000 1.048 32 K CA 1.466 57.650 56.287 -0.172 0.000 0.929 32 K CB -0.278 32.131 32.500 -0.151 0.000 0.713 32 K HN 0.296 nan 8.250 nan 0.000 0.439 33 A N 1.460 124.041 122.820 -0.398 0.000 1.908 33 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 33 A C 2.110 179.550 177.584 -0.240 0.000 1.181 33 A CA 1.372 53.136 52.037 -0.456 0.000 0.627 33 A CB -0.659 17.679 19.000 -1.103 0.000 0.818 33 A HN 0.184 nan 8.150 nan 0.000 0.445 34 L N -0.119 120.972 121.223 -0.220 0.000 2.093 34 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 34 L C 2.718 179.560 176.870 -0.047 0.000 1.085 34 L CA 1.458 56.234 54.840 -0.107 0.000 0.755 34 L CB -0.504 41.504 42.059 -0.085 0.000 0.904 34 L HN 0.488 nan 8.230 nan 0.000 0.435 35 V N -3.156 116.732 119.914 -0.044 0.000 2.453 35 V HA -0.175 3.943 4.120 -0.003 0.000 0.247 35 V C 2.066 178.152 176.094 -0.014 0.000 1.048 35 V CA 1.290 63.591 62.300 0.003 0.000 1.049 35 V CB -0.595 31.228 31.823 0.001 0.000 0.672 35 V HN 0.416 nan 8.190 nan 0.000 0.457 36 E N 0.677 120.856 120.200 -0.036 0.000 2.023 36 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 36 E C 2.274 178.857 176.600 -0.028 0.000 1.003 36 E CA 2.107 58.492 56.400 -0.025 0.000 0.809 36 E CB -0.343 29.345 29.700 -0.020 0.000 0.755 36 E HN 0.648 nan 8.360 nan 0.000 0.449 37 I N 0.899 121.450 120.570 -0.031 0.000 2.113 37 I HA -0.374 3.794 4.170 -0.003 0.000 0.242 37 I C 2.593 178.654 176.117 -0.094 0.000 1.064 37 I CA 1.105 62.384 61.300 -0.035 0.000 1.320 37 I CB -0.340 37.650 38.000 -0.017 0.000 1.028 37 I HN 0.254 nan 8.210 nan 0.000 0.406 38 C N 0.131 119.357 119.300 -0.123 0.000 2.432 38 C HA -0.104 4.354 4.460 -0.003 0.000 0.282 38 C C 2.924 177.757 174.990 -0.262 0.000 1.388 38 C CA 1.218 60.062 59.018 -0.289 0.000 1.777 38 C CB -1.154 26.394 27.740 -0.319 0.000 1.882 38 C HN 0.546 nan 8.230 nan 0.000 0.520 39 T N 0.606 115.105 114.554 -0.092 0.000 2.737 39 T HA -0.117 4.231 4.350 -0.003 0.000 0.265 39 T C 1.795 176.456 174.700 -0.065 0.000 1.038 39 T CA 1.157 63.234 62.100 -0.038 0.000 1.144 39 T CB -0.204 68.661 68.868 -0.005 0.000 0.866 39 T HN 0.553 nan 8.240 nan 0.000 0.434 40 E N 1.365 121.525 120.200 -0.067 0.000 2.058 40 E HA -0.079 4.269 4.350 -0.003 0.000 0.194 40 E C 2.162 178.701 176.600 -0.101 0.000 0.997 40 E CA 1.136 57.500 56.400 -0.061 0.000 0.801 40 E CB -0.399 29.276 29.700 -0.041 0.000 0.746 40 E HN 0.539 nan 8.360 nan 0.000 0.450 41 M N 0.312 119.813 119.600 -0.166 0.000 2.374 41 M HA -0.106 4.372 4.480 -0.003 0.000 0.264 41 M C 2.190 178.357 176.300 -0.222 0.000 1.067 41 M CA 1.002 56.159 55.300 -0.239 0.000 1.103 41 M CB -0.099 32.298 32.600 -0.339 0.000 1.402 41 M HN 0.069 nan 8.290 nan 0.000 0.444 42 E N 0.751 120.837 120.200 -0.190 0.000 2.060 42 E HA -0.134 4.214 4.350 -0.003 0.000 0.189 42 E C 1.827 178.395 176.600 -0.053 0.000 0.974 42 E CA 0.929 57.267 56.400 -0.103 0.000 0.808 42 E CB 0.251 29.947 29.700 -0.007 0.000 0.768 42 E HN 0.377 nan 8.360 nan 0.000 0.453 43 K N 0.842 121.216 120.400 -0.044 0.000 2.020 43 K HA -0.184 4.134 4.320 -0.003 0.000 0.212 43 K C 1.857 178.440 176.600 -0.028 0.000 1.050 43 K CA 1.854 58.126 56.287 -0.026 0.000 0.929 43 K CB -0.059 32.429 32.500 -0.021 0.000 0.714 43 K HN 0.108 nan 8.250 nan 0.000 0.443 44 E N -0.865 119.309 120.200 -0.044 0.000 2.516 44 E HA -0.030 4.319 4.350 -0.003 0.000 0.199 44 E C 0.872 177.450 176.600 -0.037 0.000 1.069 44 E CA 0.402 56.781 56.400 -0.036 0.000 0.876 44 E CB 0.161 29.833 29.700 -0.047 0.000 0.843 44 E HN 0.556 nan 8.360 nan 0.000 0.530 45 G N 1.449 110.221 108.800 -0.046 0.000 2.179 45 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.260 45 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.260 45 G C 0.933 175.807 174.900 -0.042 0.000 0.977 45 G CA 0.683 45.766 45.100 -0.028 0.000 0.641 45 G HN 0.280 nan 8.290 nan 0.000 0.533 46 K N -0.124 120.213 120.400 -0.105 0.000 2.148 46 K HA 0.244 4.562 4.320 -0.003 0.000 0.204 46 K C 1.388 177.901 176.600 -0.145 0.000 1.050 46 K CA 1.432 57.639 56.287 -0.132 0.000 0.942 46 K CB 0.013 32.308 32.500 -0.340 0.000 0.724 46 K HN 0.815 nan 8.250 nan 0.000 0.446 47 I N -3.343 117.097 120.570 -0.217 0.000 2.934 47 I HA 0.397 4.565 4.170 -0.003 0.000 0.306 47 I C -1.052 175.021 176.117 -0.073 0.000 1.110 47 I CA -1.037 60.129 61.300 -0.223 0.000 1.019 47 I CB 2.615 40.343 38.000 -0.453 0.000 1.227 47 I HN -0.319 nan 8.210 nan 0.000 0.434 48 S N 2.031 117.738 115.700 0.012 0.000 2.536 48 S HA 0.463 4.932 4.470 -0.003 0.000 0.287 48 S C -0.663 173.989 174.600 0.086 0.000 1.101 48 S CA -1.047 57.189 58.200 0.060 0.000 0.950 48 S CB 1.731 64.936 63.200 0.009 0.000 1.056 48 S HN 0.505 nan 8.310 nan 0.000 0.481 49 K N 2.059 122.468 120.400 0.015 0.000 2.469 49 K HA 0.256 4.575 4.320 -0.003 0.000 0.274 49 K C -0.015 176.476 176.600 -0.181 0.000 0.983 49 K CA 0.268 56.411 56.287 -0.240 0.000 0.974 49 K CB 0.138 32.472 32.500 -0.276 0.000 0.913 49 K HN 0.680 nan 8.250 nan 0.000 0.493 50 I N -2.278 118.151 120.570 -0.236 0.000 2.828 50 I HA 0.546 4.714 4.170 -0.003 0.000 0.302 50 I C 0.119 176.136 176.117 -0.168 0.000 1.101 50 I CA -1.057 60.143 61.300 -0.167 0.000 1.031 50 I CB 2.077 39.988 38.000 -0.148 0.000 1.231 50 I HN 0.557 nan 8.210 nan 0.000 0.427 51 G N 2.255 110.977 108.800 -0.129 0.000 2.537 51 G HA2 0.540 4.498 3.960 -0.003 0.000 0.297 51 G HA3 0.540 4.498 3.960 -0.003 0.000 0.297 51 G C -1.885 172.945 174.900 -0.116 0.000 1.310 51 G CA -1.233 43.796 45.100 -0.118 0.000 1.027 51 G HN 0.621 nan 8.290 nan 0.000 0.505 52 P HA 0.007 nan 4.420 nan 0.000 0.245 52 P C 1.168 178.403 177.300 -0.108 0.000 1.212 52 P CA 0.533 63.570 63.100 -0.105 0.000 0.774 52 P CB 0.341 31.986 31.700 -0.092 0.000 0.999 53 E N -0.171 119.968 120.200 -0.101 0.000 2.409 53 E HA -0.121 4.227 4.350 -0.003 0.000 0.198 53 E C 0.295 176.818 176.600 -0.128 0.000 1.024 53 E CA 0.501 56.840 56.400 -0.102 0.000 0.861 53 E CB -0.824 28.827 29.700 -0.082 0.000 0.788 53 E HN 0.104 nan 8.360 nan 0.000 0.521 54 N N 2.420 121.041 118.700 -0.132 0.000 2.437 54 N HA 0.100 4.838 4.740 -0.003 0.000 0.243 54 N C -1.979 173.399 175.510 -0.220 0.000 1.041 54 N CA -1.935 51.026 53.050 -0.149 0.000 0.940 54 N CB 1.413 39.846 38.487 -0.090 0.000 1.133 54 N HN -0.049 nan 8.380 nan 0.000 0.506 55 P HA 0.145 nan 4.420 nan 0.000 0.258 55 P C -0.910 176.101 177.300 -0.481 0.000 1.416 55 P CA 0.086 62.914 63.100 -0.453 0.000 0.927 55 P CB -0.116 31.270 31.700 -0.524 0.000 1.444 56 Y N 0.412 120.700 120.300 -0.019 0.000 2.457 56 Y HA 0.617 5.165 4.550 -0.003 0.000 0.333 56 Y C 0.698 176.611 175.900 0.020 0.000 1.119 56 Y CA -0.973 57.138 58.100 0.019 0.000 1.143 56 Y CB 1.191 39.674 38.460 0.039 0.000 1.230 56 Y HN -0.163 nan 8.280 nan 0.000 0.469 57 N N -0.657 118.177 118.700 0.222 0.000 2.405 57 N HA 0.591 5.330 4.740 -0.003 0.000 0.274 57 N C -1.874 173.717 175.510 0.136 0.000 1.170 57 N CA -0.411 52.727 53.050 0.146 0.000 0.848 57 N CB 2.002 40.540 38.487 0.086 0.000 1.629 57 N HN 0.557 nan 8.380 nan 0.000 0.481 58 T N 2.451 117.068 114.554 0.106 0.000 2.971 58 T HA 0.523 4.871 4.350 -0.003 0.000 0.304 58 T C -2.847 171.807 174.700 -0.076 0.000 1.038 58 T CA -0.823 61.281 62.100 0.006 0.000 1.007 58 T CB 1.976 70.803 68.868 -0.067 0.000 1.055 58 T HN 0.316 nan 8.240 nan 0.000 0.451 59 P HA 0.361 nan 4.420 nan 0.000 0.272 59 P C -0.920 176.054 177.300 -0.545 0.000 1.223 59 P CA -0.486 62.443 63.100 -0.286 0.000 0.784 59 P CB 0.527 32.100 31.700 -0.213 0.000 0.923 60 V N -1.046 118.438 119.914 -0.716 0.000 2.876 60 V HA 0.762 4.880 4.120 -0.003 0.000 0.312 60 V C -1.005 174.562 176.094 -0.879 0.000 1.085 60 V CA -0.829 61.062 62.300 -0.683 0.000 0.945 60 V CB 1.621 33.199 31.823 -0.408 0.000 1.017 60 V HN 0.336 nan 8.190 nan 0.000 0.428 61 F N 0.812 120.719 119.950 -0.072 0.000 2.664 61 F HA 0.949 5.474 4.527 -0.003 0.000 0.317 61 F C 0.306 176.061 175.800 -0.074 0.000 1.108 61 F CA -0.605 57.338 58.000 -0.095 0.000 0.957 61 F CB 2.080 40.971 39.000 -0.181 0.000 1.365 61 F HN 0.875 nan 8.300 nan 0.000 0.475 62 A N 1.567 124.476 122.820 0.147 0.000 2.350 62 A HA 0.938 5.256 4.320 -0.003 0.000 0.324 62 A C -0.774 176.998 177.584 0.313 0.000 1.118 62 A CA -0.575 51.573 52.037 0.185 0.000 0.783 62 A CB 0.979 19.958 19.000 -0.034 0.000 1.236 62 A HN 0.791 nan 8.150 nan 0.000 0.457 63 I N -1.928 118.855 120.570 0.355 0.000 3.509 63 I HA 0.704 4.872 4.170 -0.003 0.000 0.311 63 I C -0.929 175.222 176.117 0.056 0.000 1.178 63 I CA -1.295 60.110 61.300 0.175 0.000 0.963 63 I CB 1.653 39.716 38.000 0.104 0.000 1.352 63 I HN 0.333 nan 8.210 nan 0.000 0.482 69 T N -1.156 113.304 114.554 -0.157 0.000 3.022 69 T HA 0.379 4.727 4.350 -0.003 0.000 0.250 69 T C 0.135 174.692 174.700 -0.239 0.000 1.060 69 T CA -0.097 61.877 62.100 -0.210 0.000 1.013 69 T CB -0.490 68.310 68.868 -0.113 0.000 0.982 69 T HN 0.574 nan 8.240 nan 0.000 0.508 70 K N 1.702 122.009 120.400 -0.156 0.000 2.412 70 K HA 0.253 4.571 4.320 -0.003 0.000 0.284 70 K C -0.674 175.853 176.600 -0.122 0.000 1.046 70 K CA -0.426 55.814 56.287 -0.078 0.000 0.999 70 K CB 0.269 32.754 32.500 -0.025 0.000 0.941 70 K HN 0.361 nan 8.250 nan 0.000 0.474 71 W N 2.343 123.645 121.300 0.005 0.000 2.093 71 W HA 0.230 4.888 4.660 -0.003 0.000 0.352 71 W C 0.699 177.224 176.519 0.011 0.000 1.294 71 W CA -0.122 57.224 57.345 0.003 0.000 1.290 71 W CB 0.613 30.073 29.460 -0.000 0.000 1.149 71 W HN 0.445 nan 8.180 nan 0.000 0.606 72 R N 1.753 122.470 120.500 0.362 0.000 2.594 72 R HA 0.228 4.566 4.340 -0.003 0.000 0.265 72 R C -1.555 174.861 176.300 0.193 0.000 1.070 72 R CA -0.959 55.268 56.100 0.211 0.000 0.909 72 R CB 1.373 31.756 30.300 0.139 0.000 1.243 72 R HN 0.494 nan 8.270 nan 0.000 0.455 73 K N 3.611 124.097 120.400 0.142 0.000 2.227 73 K HA 0.339 4.657 4.320 -0.003 0.000 0.280 73 K C -1.346 175.321 176.600 0.111 0.000 1.041 73 K CA -0.559 55.784 56.287 0.093 0.000 0.905 73 K CB 0.933 33.459 32.500 0.044 0.000 1.068 73 K HN 0.374 nan 8.250 nan 0.000 0.470 74 L N 5.344 126.627 121.223 0.100 0.000 2.356 74 L HA 0.431 4.769 4.340 -0.003 0.000 0.277 74 L C -1.527 175.367 176.870 0.039 0.000 0.996 74 L CA -0.616 54.308 54.840 0.140 0.000 0.822 74 L CB 1.963 44.160 42.059 0.229 0.000 1.256 74 L HN 0.403 nan 8.230 nan 0.000 0.413 75 V N 3.386 123.286 119.914 -0.024 0.000 2.417 75 V HA 0.336 4.454 4.120 -0.003 0.000 0.291 75 V C -0.677 175.253 176.094 -0.273 0.000 1.024 75 V CA -0.714 61.396 62.300 -0.315 0.000 0.861 75 V CB 1.649 33.126 31.823 -0.577 0.000 0.985 75 V HN 0.738 nan 8.190 nan 0.000 0.436 76 D N 3.469 123.723 120.400 -0.243 0.000 2.453 76 D HA 0.235 4.873 4.640 -0.003 0.000 0.223 76 D C 0.097 176.289 176.300 -0.180 0.000 1.183 76 D CA -0.109 53.863 54.000 -0.046 0.000 0.933 76 D CB 0.253 41.157 40.800 0.174 0.000 1.038 76 D HN 0.363 nan 8.370 nan 0.000 0.513 77 F N 2.133 122.145 119.950 0.105 0.000 2.645 77 F HA 0.279 4.804 4.527 -0.003 0.000 0.300 77 F C 2.020 177.880 175.800 0.100 0.000 1.115 77 F CA -0.299 57.767 58.000 0.110 0.000 1.355 77 F CB 0.042 39.138 39.000 0.159 0.000 1.026 77 F HN 0.282 nan 8.300 nan 0.000 0.536 78 R N 0.154 120.757 120.500 0.171 0.000 2.117 78 R HA -0.165 4.173 4.340 -0.003 0.000 0.243 78 R C 1.901 178.276 176.300 0.125 0.000 1.143 78 R CA 1.384 57.541 56.100 0.095 0.000 0.968 78 R CB -0.152 30.124 30.300 -0.040 0.000 0.863 78 R HN 0.219 nan 8.270 nan 0.000 0.444 79 E N 0.626 120.904 120.200 0.131 0.000 2.046 79 E HA -0.147 4.201 4.350 -0.003 0.000 0.190 79 E C 1.986 178.691 176.600 0.176 0.000 0.982 79 E CA 0.744 57.222 56.400 0.131 0.000 0.800 79 E CB -0.264 29.502 29.700 0.111 0.000 0.756 79 E HN 0.129 nan 8.360 nan 0.000 0.449 80 L N 2.081 123.444 121.223 0.234 0.000 2.046 80 L HA -0.151 4.188 4.340 -0.003 0.000 0.208 80 L C 1.654 178.756 176.870 0.387 0.000 1.077 80 L CA 1.600 56.593 54.840 0.255 0.000 0.747 80 L CB -0.673 41.556 42.059 0.283 0.000 0.896 80 L HN 0.011 nan 8.230 nan 0.000 0.432 81 N N 0.092 119.037 118.700 0.409 0.000 2.104 81 N HA -0.232 4.506 4.740 -0.003 0.000 0.190 81 N C 1.837 177.667 175.510 0.534 0.000 1.024 81 N CA 1.575 54.867 53.050 0.402 0.000 0.853 81 N CB -0.261 38.281 38.487 0.091 0.000 1.008 81 N HN 0.412 nan 8.380 nan 0.000 0.424 82 K N 0.590 121.190 120.400 0.333 0.000 2.103 82 K HA -0.039 4.279 4.320 -0.003 0.000 0.207 82 K C 1.935 178.666 176.600 0.218 0.000 1.048 82 K CA 1.160 57.605 56.287 0.263 0.000 0.930 82 K CB 0.005 32.598 32.500 0.156 0.000 0.716 82 K HN 0.146 nan 8.250 nan 0.000 0.444 83 R N -0.684 119.937 120.500 0.201 0.000 2.276 83 R HA 0.041 4.379 4.340 -0.003 0.000 0.196 83 R C 0.946 177.334 176.300 0.147 0.000 0.961 83 R CA 0.809 56.980 56.100 0.118 0.000 1.024 83 R CB 0.460 30.784 30.300 0.040 0.000 0.940 83 R HN 0.004 nan 8.270 nan 0.000 0.480 84 T N 0.210 114.951 114.554 0.312 0.000 3.145 84 T HA 0.014 4.362 4.350 -0.003 0.000 0.255 84 T C 1.208 175.975 174.700 0.111 0.000 1.039 84 T CA -0.145 62.173 62.100 0.364 0.000 0.928 84 T CB 0.458 69.752 68.868 0.710 0.000 1.029 84 T HN 0.200 nan 8.240 nan 0.000 0.554 85 Q N 1.848 121.608 119.800 -0.067 0.000 2.112 85 Q HA -0.237 4.101 4.340 -0.003 0.000 0.206 85 Q C 1.936 177.450 176.000 -0.809 0.000 0.987 85 Q CA 2.227 57.616 55.803 -0.690 0.000 0.858 85 Q CB -0.130 28.418 28.738 -0.317 0.000 0.905 85 Q HN 0.526 nan 8.270 nan 0.000 0.420 86 D N -0.900 119.291 120.400 -0.347 0.000 2.117 86 D HA -0.208 4.430 4.640 -0.003 0.000 0.197 86 D C 1.542 177.711 176.300 -0.219 0.000 0.987 86 D CA 1.324 55.177 54.000 -0.245 0.000 0.829 86 D CB -0.289 40.452 40.800 -0.098 0.000 0.961 86 D HN 0.388 nan 8.370 nan 0.000 0.460 87 F N 0.937 120.728 119.950 -0.264 0.000 2.031 87 F HA -0.114 4.412 4.527 -0.002 0.000 0.295 87 F C 2.034 177.722 175.800 -0.186 0.000 1.133 87 F CA 2.207 60.109 58.000 -0.163 0.000 1.188 87 F CB -0.636 38.332 39.000 -0.052 0.000 0.974 87 F HN 0.240 nan 8.300 nan 0.000 0.473 88 W N 0.361 121.686 121.300 0.042 0.000 2.800 88 W HA 0.060 4.718 4.660 -0.004 0.000 0.249 88 W C 1.474 177.901 176.519 -0.153 0.000 1.294 88 W CA 0.888 58.144 57.345 -0.148 0.000 1.402 88 W CB -0.969 28.378 29.460 -0.189 0.000 1.126 88 W HN 0.324 nan 8.180 nan 0.000 0.652 89 E N 0.977 120.903 120.200 -0.458 0.000 2.256 89 E HA -0.103 4.245 4.350 -0.003 0.000 0.198 89 E C 2.302 178.772 176.600 -0.216 0.000 0.908 89 E CA 0.653 56.855 56.400 -0.330 0.000 0.915 89 E CB 0.089 29.377 29.700 -0.686 0.000 0.890 89 E HN 0.001 nan 8.360 nan 0.000 0.484 90 V N -0.150 119.605 119.914 -0.265 0.000 2.521 90 V HA -0.032 4.086 4.120 -0.003 0.000 0.239 90 V C 2.085 178.071 176.094 -0.180 0.000 1.053 90 V CA 1.476 63.667 62.300 -0.181 0.000 1.073 90 V CB 0.033 31.759 31.823 -0.161 0.000 0.746 90 V HN 0.267 nan 8.190 nan 0.000 0.476 91 Q N -0.468 119.189 119.800 -0.238 0.000 1.993 91 Q HA -0.084 4.255 4.340 -0.003 0.000 0.202 91 Q C 0.898 176.722 176.000 -0.293 0.000 0.984 91 Q CA 1.952 57.598 55.803 -0.261 0.000 0.837 91 Q CB 0.045 28.583 28.738 -0.334 0.000 0.902 91 Q HN 0.578 nan 8.270 nan 0.000 0.423 92 L N 0.772 121.752 121.223 -0.405 0.000 3.141 92 L HA 0.364 4.703 4.340 -0.003 0.000 0.263 92 L C 0.165 176.924 176.870 -0.185 0.000 1.312 92 L CA -0.048 54.595 54.840 -0.328 0.000 1.012 92 L CB 0.632 42.390 42.059 -0.501 0.000 1.408 92 L HN 0.082 nan 8.230 nan 0.000 0.559 93 G N 0.213 108.941 108.800 -0.120 0.000 2.484 93 G HA2 0.327 4.285 3.960 -0.003 0.000 0.235 93 G HA3 0.327 4.285 3.960 -0.003 0.000 0.235 93 G C -0.050 174.866 174.900 0.028 0.000 1.282 93 G CA -0.197 44.892 45.100 -0.017 0.000 0.857 93 G HN 0.240 nan 8.290 nan 0.000 0.571 94 I N 3.502 124.133 120.570 0.101 0.000 2.355 94 I HA 0.238 4.406 4.170 -0.003 0.000 0.288 94 I C -1.704 174.555 176.117 0.235 0.000 0.999 94 I CA -1.777 59.610 61.300 0.146 0.000 1.163 94 I CB 1.852 39.939 38.000 0.145 0.000 1.316 94 I HN 0.352 nan 8.210 nan 0.000 0.454 95 P HA 0.097 nan 4.420 nan 0.000 0.275 95 P C -0.862 176.557 177.300 0.197 0.000 1.228 95 P CA -0.072 63.130 63.100 0.171 0.000 0.786 95 P CB 0.811 32.566 31.700 0.091 0.000 0.927 96 H N 3.643 122.717 119.070 0.007 0.000 2.517 96 H HA 0.272 4.828 4.556 -0.002 0.000 0.317 96 H C -2.060 173.127 175.328 -0.235 0.000 1.080 96 H CA -1.810 54.073 56.048 -0.274 0.000 1.301 96 H CB 1.085 30.684 29.762 -0.272 0.000 1.425 96 H HN 0.263 nan 8.280 nan 0.000 0.471 97 P HA 0.158 nan 4.420 nan 0.000 0.287 97 P C 0.234 177.113 177.300 -0.700 0.000 1.294 97 P CA -0.392 62.362 63.100 -0.577 0.000 0.776 97 P CB 1.229 32.695 31.700 -0.389 0.000 0.889 98 A N 3.644 126.270 122.820 -0.324 0.000 2.178 98 A HA 0.001 4.320 4.320 -0.003 0.000 0.218 98 A C 2.107 179.593 177.584 -0.163 0.000 1.157 98 A CA 1.582 53.515 52.037 -0.173 0.000 0.689 98 A CB -1.116 17.854 19.000 -0.050 0.000 0.787 98 A HN 0.617 nan 8.150 nan 0.000 0.465 99 G N -0.425 108.267 108.800 -0.180 0.000 2.448 99 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.218 99 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.218 99 G C 1.356 176.173 174.900 -0.138 0.000 1.135 99 G CA 0.894 45.917 45.100 -0.128 0.000 0.784 99 G HN 0.410 nan 8.290 nan 0.000 0.543 100 L N 1.739 122.847 121.223 -0.191 0.000 2.013 100 L HA -0.121 4.218 4.340 -0.003 0.000 0.212 100 L C 2.998 179.778 176.870 -0.151 0.000 1.073 100 L CA 2.572 57.321 54.840 -0.151 0.000 0.753 100 L CB -0.463 41.485 42.059 -0.186 0.000 0.890 100 L HN 0.481 nan 8.230 nan 0.000 0.432 101 K N -0.983 119.320 120.400 -0.162 0.000 2.211 101 K HA -0.203 4.115 4.320 -0.003 0.000 0.204 101 K C 1.780 178.265 176.600 -0.191 0.000 1.047 101 K CA 1.645 57.820 56.287 -0.187 0.000 0.935 101 K CB -0.431 31.983 32.500 -0.144 0.000 0.728 101 K HN 0.329 nan 8.250 nan 0.000 0.452 102 K N 0.822 121.140 120.400 -0.137 0.000 2.366 102 K HA 0.059 4.377 4.320 -0.003 0.000 0.198 102 K C 0.281 176.813 176.600 -0.115 0.000 1.044 102 K CA 0.287 56.508 56.287 -0.109 0.000 0.973 102 K CB 0.134 32.590 32.500 -0.073 0.000 0.767 102 K HN 0.047 nan 8.250 nan 0.000 0.475 103 K N 1.636 121.962 120.400 -0.124 0.000 2.276 103 K HA -0.006 4.312 4.320 -0.003 0.000 0.259 103 K C 0.933 177.456 176.600 -0.128 0.000 1.001 103 K CA 0.286 56.514 56.287 -0.098 0.000 0.927 103 K CB 0.870 33.330 32.500 -0.067 0.000 0.969 103 K HN -0.051 nan 8.250 nan 0.000 0.490 104 K N 0.424 120.773 120.400 -0.086 0.000 2.062 104 K HA -0.023 4.295 4.320 -0.003 0.000 0.205 104 K C -0.069 176.493 176.600 -0.064 0.000 1.051 104 K CA 0.945 57.191 56.287 -0.069 0.000 0.941 104 K CB 0.319 32.795 32.500 -0.039 0.000 0.719 104 K HN 0.424 nan 8.250 nan 0.000 0.440 105 S N -0.174 115.414 115.700 -0.187 0.000 2.541 105 S HA 0.452 4.920 4.470 -0.003 0.000 0.280 105 S C -1.460 172.930 174.600 -0.351 0.000 1.112 105 S CA -0.884 57.068 58.200 -0.414 0.000 0.925 105 S CB 2.618 65.387 63.200 -0.718 0.000 1.067 105 S HN -0.052 nan 8.310 nan 0.000 0.479 106 V N 2.852 122.603 119.914 -0.272 0.000 2.447 106 V HA 0.456 4.574 4.120 -0.003 0.000 0.292 106 V C -0.337 175.786 176.094 0.049 0.000 1.021 106 V CA -0.565 61.728 62.300 -0.011 0.000 0.850 106 V CB 1.835 33.666 31.823 0.013 0.000 1.005 106 V HN 0.947 nan 8.190 nan 0.000 0.426 107 T N 4.152 118.808 114.554 0.170 0.000 2.875 107 T HA 0.596 4.944 4.350 -0.003 0.000 0.284 107 T C -0.207 174.478 174.700 -0.026 0.000 0.995 107 T CA -0.457 61.691 62.100 0.081 0.000 1.060 107 T CB 1.858 70.794 68.868 0.113 0.000 0.967 107 T HN 0.324 nan 8.240 nan 0.000 0.476 108 V N 4.347 124.195 119.914 -0.111 0.000 2.357 108 V HA 0.419 4.538 4.120 -0.003 0.000 0.284 108 V C -0.284 175.671 176.094 -0.231 0.000 1.018 108 V CA -0.731 61.403 62.300 -0.277 0.000 0.841 108 V CB 0.821 32.483 31.823 -0.269 0.000 0.991 108 V HN 0.698 nan 8.190 nan 0.000 0.437 109 L N 3.507 124.583 121.223 -0.244 0.000 2.317 109 L HA 0.524 4.862 4.340 -0.003 0.000 0.281 109 L C -0.121 176.638 176.870 -0.185 0.000 1.024 109 L CA -0.567 54.158 54.840 -0.193 0.000 0.810 109 L CB 1.918 43.870 42.059 -0.177 0.000 1.240 109 L HN 0.580 nan 8.230 nan 0.000 0.427 110 D N 1.736 122.041 120.400 -0.159 0.000 2.343 110 D HA 0.243 4.881 4.640 -0.003 0.000 0.255 110 D C 0.386 176.568 176.300 -0.197 0.000 1.187 110 D CA -0.211 53.698 54.000 -0.151 0.000 0.875 110 D CB 1.162 41.886 40.800 -0.125 0.000 1.136 110 D HN 0.279 nan 8.370 nan 0.000 0.469 111 V N 1.828 121.592 119.914 -0.250 0.000 2.988 111 V HA 0.470 4.588 4.120 -0.003 0.000 0.356 111 V C 1.497 177.184 176.094 -0.679 0.000 1.380 111 V CA 0.138 62.211 62.300 -0.378 0.000 1.184 111 V CB 0.501 32.127 31.823 -0.328 0.000 1.204 111 V HN 0.531 nan 8.190 nan 0.000 0.530 112 G N 0.589 109.054 108.800 -0.558 0.000 2.471 112 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.219 112 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.219 112 G C 0.856 175.205 174.900 -0.918 0.000 1.125 112 G CA 1.044 45.719 45.100 -0.709 0.000 0.775 112 G HN 0.533 nan 8.290 nan 0.000 0.548 113 D N 0.998 120.984 120.400 -0.691 0.000 2.178 113 D HA 0.006 4.644 4.640 -0.003 0.000 0.201 113 D C 2.721 178.690 176.300 -0.551 0.000 0.980 113 D CA 1.009 54.650 54.000 -0.599 0.000 0.842 113 D CB -0.244 40.394 40.800 -0.271 0.000 0.948 113 D HN 0.291 nan 8.370 nan 0.000 0.472 114 A N 0.086 122.490 122.820 -0.693 0.000 1.948 114 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 114 A C 1.849 179.082 177.584 -0.586 0.000 1.177 114 A CA 1.253 52.879 52.037 -0.685 0.000 0.636 114 A CB -1.230 17.091 19.000 -1.132 0.000 0.815 114 A HN 0.449 nan 8.150 nan 0.000 0.449 115 Y N -2.338 117.632 120.300 -0.549 0.000 2.571 115 Y HA -0.094 4.454 4.550 -0.003 0.000 0.294 115 Y C 1.716 177.669 175.900 0.088 0.000 1.141 115 Y CA -0.134 57.793 58.100 -0.288 0.000 1.308 115 Y CB -0.153 38.143 38.460 -0.274 0.000 1.002 115 Y HN 0.296 nan 8.280 nan 0.000 0.551 116 F N -0.672 119.346 119.950 0.112 0.000 2.661 116 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 116 F C 2.116 178.002 175.800 0.144 0.000 1.137 116 F CA 0.107 58.192 58.000 0.142 0.000 1.454 116 F CB -0.717 38.346 39.000 0.106 0.000 1.103 116 F HN -0.072 nan 8.300 nan 0.000 0.577 117 S N -0.785 115.107 115.700 0.321 0.000 2.425 117 S HA 0.044 4.512 4.470 -0.003 0.000 0.225 117 S C 0.907 175.670 174.600 0.272 0.000 1.024 117 S CA 0.115 58.476 58.200 0.268 0.000 0.951 117 S CB 0.003 63.359 63.200 0.259 0.000 0.796 117 S HN -0.074 nan 8.310 nan 0.000 0.498 118 V N 5.457 125.565 119.914 0.323 0.000 2.508 118 V HA 0.213 4.332 4.120 -0.003 0.000 0.281 118 V C -2.088 174.159 176.094 0.255 0.000 1.041 118 V CA -1.870 60.610 62.300 0.301 0.000 1.016 118 V CB 0.563 32.614 31.823 0.381 0.000 0.984 118 V HN 0.213 nan 8.190 nan 0.000 0.478 119 P HA 0.247 nan 4.420 nan 0.000 0.274 119 P C -0.802 176.604 177.300 0.177 0.000 1.237 119 P CA -0.496 62.711 63.100 0.178 0.000 0.793 119 P CB 1.234 33.018 31.700 0.140 0.000 0.977 120 L N 1.607 122.930 121.223 0.168 0.000 2.325 120 L HA 0.422 4.760 4.340 -0.003 0.000 0.278 120 L C -0.092 176.858 176.870 0.134 0.000 1.023 120 L CA -0.667 54.268 54.840 0.157 0.000 0.811 120 L CB 0.697 42.855 42.059 0.166 0.000 1.249 120 L HN 0.244 nan 8.230 nan 0.000 0.431 121 D N 2.393 122.864 120.400 0.119 0.000 2.662 121 D HA -0.132 4.506 4.640 -0.003 0.000 0.237 121 D C 1.075 177.456 176.300 0.134 0.000 1.154 121 D CA 0.626 54.697 54.000 0.118 0.000 0.861 121 D CB 0.831 41.691 40.800 0.101 0.000 1.146 121 D HN 0.689 nan 8.370 nan 0.000 0.518 122 E N 2.769 123.029 120.200 0.100 0.000 2.114 122 E HA -0.230 4.118 4.350 -0.003 0.000 0.199 122 E C 0.753 177.388 176.600 0.059 0.000 1.008 122 E CA 1.721 58.165 56.400 0.073 0.000 0.810 122 E CB -0.018 29.716 29.700 0.056 0.000 0.739 122 E HN 0.548 nan 8.360 nan 0.000 0.456 123 D N -1.427 119.020 120.400 0.079 0.000 2.349 123 D HA -0.025 4.613 4.640 -0.003 0.000 0.224 123 D C 0.781 177.127 176.300 0.076 0.000 1.029 123 D CA 0.240 54.275 54.000 0.057 0.000 0.879 123 D CB -0.105 40.745 40.800 0.083 0.000 0.906 123 D HN 0.235 nan 8.370 nan 0.000 0.528 124 F N 0.613 120.543 119.950 -0.034 0.000 2.678 124 F HA 0.192 4.718 4.527 -0.002 0.000 0.291 124 F C 1.878 177.617 175.800 -0.103 0.000 1.123 124 F CA 0.082 58.071 58.000 -0.019 0.000 1.395 124 F CB 0.329 39.289 39.000 -0.065 0.000 1.121 124 F HN -0.256 nan 8.300 nan 0.000 0.592 125 R N 0.995 121.479 120.500 -0.027 0.000 2.159 125 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 125 R C 2.145 178.354 176.300 -0.152 0.000 1.131 125 R CA 1.755 57.831 56.100 -0.039 0.000 0.982 125 R CB -0.440 29.879 30.300 0.031 0.000 0.868 125 R HN 0.384 nan 8.270 nan 0.000 0.453 126 K N -0.320 119.904 120.400 -0.293 0.000 2.209 126 K HA -0.157 4.162 4.320 -0.003 0.000 0.204 126 K C 0.980 177.394 176.600 -0.309 0.000 1.048 126 K CA 1.428 57.546 56.287 -0.282 0.000 0.940 126 K CB -0.234 32.074 32.500 -0.321 0.000 0.729 126 K HN 0.167 nan 8.250 nan 0.000 0.451 127 Y N 2.357 122.375 120.300 -0.469 0.000 2.583 127 Y HA -0.022 4.527 4.550 -0.003 0.000 0.293 127 Y C 1.835 177.534 175.900 -0.335 0.000 1.157 127 Y CA 1.000 58.704 58.100 -0.660 0.000 1.315 127 Y CB -0.137 37.631 38.460 -1.153 0.000 1.021 127 Y HN 0.313 nan 8.280 nan 0.000 0.536 128 T N -2.571 111.958 114.554 -0.042 0.000 3.223 128 T HA 0.570 4.918 4.350 -0.003 0.000 0.259 128 T C 0.638 175.572 174.700 0.389 0.000 1.015 128 T CA -0.188 62.057 62.100 0.241 0.000 0.908 128 T CB -0.595 68.419 68.868 0.244 0.000 1.054 128 T HN 0.160 nan 8.240 nan 0.000 0.567 129 A N 1.867 124.824 122.820 0.227 0.000 2.477 129 A HA 0.607 4.926 4.320 -0.003 0.000 0.246 129 A C -0.141 177.586 177.584 0.238 0.000 1.078 129 A CA -0.605 51.520 52.037 0.147 0.000 0.770 129 A CB -0.355 18.690 19.000 0.076 0.000 1.011 129 A HN 0.794 nan 8.150 nan 0.000 0.494 130 F N -0.633 119.366 119.950 0.082 0.000 2.643 130 F HA 0.805 5.330 4.527 -0.003 0.000 0.314 130 F C -0.362 175.448 175.800 0.017 0.000 1.096 130 F CA -0.842 57.175 58.000 0.028 0.000 0.953 130 F CB 1.428 40.434 39.000 0.010 0.000 1.345 130 F HN 0.316 nan 8.300 nan 0.000 0.468 131 T N 2.881 117.537 114.554 0.170 0.000 2.824 131 T HA 0.542 4.891 4.350 -0.003 0.000 0.282 131 T C -0.367 174.407 174.700 0.123 0.000 0.993 131 T CA -0.406 61.724 62.100 0.050 0.000 0.967 131 T CB 1.327 70.193 68.868 -0.004 0.000 0.960 131 T HN 0.557 nan 8.240 nan 0.000 0.441 132 I N 6.266 126.897 120.570 0.103 0.000 2.301 132 I HA 0.258 4.426 4.170 -0.003 0.000 0.292 132 I C -1.824 174.292 176.117 -0.002 0.000 1.046 132 I CA -2.136 59.206 61.300 0.071 0.000 1.282 132 I CB 1.096 39.157 38.000 0.101 0.000 1.409 132 I HN 0.322 nan 8.210 nan 0.000 0.484 133 P HA 0.152 nan 4.420 nan 0.000 0.278 133 P C -0.605 176.666 177.300 -0.048 0.000 1.266 133 P CA -0.504 62.572 63.100 -0.040 0.000 0.807 133 P CB 1.298 32.972 31.700 -0.044 0.000 1.094 134 S N -0.204 115.463 115.700 -0.055 0.000 2.565 134 S HA 0.469 4.938 4.470 -0.003 0.000 0.290 134 S C 0.166 174.731 174.600 -0.059 0.000 1.150 134 S CA -0.866 57.301 58.200 -0.056 0.000 1.058 134 S CB -0.178 62.989 63.200 -0.056 0.000 1.032 134 S HN 0.232 nan 8.310 nan 0.000 0.510 135 I N 4.257 124.793 120.570 -0.057 0.000 2.556 135 I HA 0.084 4.252 4.170 -0.003 0.000 0.284 135 I C 1.042 177.127 176.117 -0.053 0.000 1.114 135 I CA 0.144 61.410 61.300 -0.057 0.000 1.418 135 I CB 0.134 38.103 38.000 -0.052 0.000 1.394 135 I HN 0.872 nan 8.210 nan 0.000 0.552 136 N N 5.335 124.001 118.700 -0.056 0.000 2.693 136 N HA -0.279 4.459 4.740 -0.003 0.000 0.249 136 N C -0.019 175.459 175.510 -0.052 0.000 1.119 136 N CA 1.060 54.078 53.050 -0.052 0.000 0.717 136 N CB -0.989 37.472 38.487 -0.043 0.000 1.071 136 N HN 0.801 nan 8.380 nan 0.000 0.555 137 N N -1.216 117.449 118.700 -0.057 0.000 2.710 137 N HA -0.237 4.501 4.740 -0.003 0.000 0.249 137 N C 0.517 175.996 175.510 -0.050 0.000 1.059 137 N CA 1.334 54.351 53.050 -0.056 0.000 0.720 137 N CB -1.048 37.405 38.487 -0.057 0.000 0.983 137 N HN 0.713 nan 8.380 nan 0.000 0.544 138 E N -0.168 120.003 120.200 -0.048 0.000 2.058 138 E HA -0.120 4.229 4.350 -0.003 0.000 0.194 138 E C 1.270 177.842 176.600 -0.047 0.000 0.997 138 E CA 1.707 58.080 56.400 -0.044 0.000 0.801 138 E CB 0.047 29.722 29.700 -0.041 0.000 0.746 138 E HN 0.665 nan 8.360 nan 0.000 0.450 139 T N -2.152 112.371 114.554 -0.051 0.000 2.950 139 T HA 0.260 4.609 4.350 -0.003 0.000 0.288 139 T C -2.244 172.419 174.700 -0.062 0.000 1.035 139 T CA -2.056 60.010 62.100 -0.056 0.000 1.028 139 T CB 1.597 70.430 68.868 -0.059 0.000 1.109 139 T HN -0.289 nan 8.240 nan 0.000 0.514 140 P HA 0.171 nan 4.420 nan 0.000 0.223 140 P C 0.760 178.011 177.300 -0.082 0.000 1.144 140 P CA 1.507 64.562 63.100 -0.075 0.000 0.783 140 P CB -0.561 31.090 31.700 -0.082 0.000 0.771 141 G N -0.331 108.417 108.800 -0.085 0.000 2.785 141 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.686 141 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.686 141 G C -0.615 174.209 174.900 -0.126 0.000 1.155 141 G CA -0.917 44.131 45.100 -0.087 0.000 0.760 141 G HN 0.136 nan 8.290 nan 0.000 0.624 142 I N 2.946 123.437 120.570 -0.132 0.000 2.363 142 I HA 0.271 4.439 4.170 -0.003 0.000 0.292 142 I C 1.005 176.916 176.117 -0.344 0.000 1.075 142 I CA -0.432 60.722 61.300 -0.244 0.000 1.333 142 I CB 0.583 38.480 38.000 -0.171 0.000 1.415 142 I HN 0.255 nan 8.210 nan 0.000 0.502 143 R N 6.102 126.325 120.500 -0.462 0.000 2.312 143 R HA 0.554 4.892 4.340 -0.003 0.000 0.311 143 R C -1.227 174.649 176.300 -0.707 0.000 1.004 143 R CA -0.653 55.171 56.100 -0.459 0.000 0.902 143 R CB 1.679 31.795 30.300 -0.307 0.000 1.073 143 R HN 0.410 nan 8.270 nan 0.000 0.457 144 Y N 0.057 119.971 120.300 -0.643 0.000 2.638 144 Y HA 0.294 4.843 4.550 -0.003 0.000 0.339 144 Y C 0.090 175.597 175.900 -0.656 0.000 1.084 144 Y CA -0.779 56.897 58.100 -0.707 0.000 1.068 144 Y CB 2.059 39.912 38.460 -1.011 0.000 1.294 144 Y HN 0.484 nan 8.280 nan 0.000 0.480 145 Q N -0.364 119.336 119.800 -0.166 0.000 2.534 145 Q HA 0.490 4.828 4.340 -0.003 0.000 0.290 145 Q C -2.223 173.800 176.000 0.038 0.000 0.991 145 Q CA -1.063 54.732 55.803 -0.014 0.000 0.783 145 Q CB 2.033 30.777 28.738 0.010 0.000 1.470 145 Q HN 0.630 nan 8.270 nan 0.000 0.406 146 Y N 1.434 121.834 120.300 0.166 0.000 2.309 146 Y HA 0.240 4.788 4.550 -0.003 0.000 0.327 146 Y C 0.920 176.873 175.900 0.089 0.000 1.172 146 Y CA 0.191 58.381 58.100 0.150 0.000 1.280 146 Y CB 1.072 39.647 38.460 0.190 0.000 1.234 146 Y HN 0.701 nan 8.280 nan 0.000 0.512 147 N N 0.956 119.782 118.700 0.210 0.000 2.414 147 N HA 0.033 4.772 4.740 -0.003 0.000 0.177 147 N C 0.023 175.652 175.510 0.199 0.000 1.062 147 N CA 0.500 53.644 53.050 0.156 0.000 0.890 147 N CB 0.474 39.014 38.487 0.088 0.000 1.070 147 N HN 0.400 nan 8.380 nan 0.000 0.454 148 V N -1.328 118.751 119.914 0.275 0.000 3.267 148 V HA 0.480 4.598 4.120 -0.003 0.000 0.317 148 V C 0.512 176.797 176.094 0.319 0.000 1.131 148 V CA -1.120 61.358 62.300 0.297 0.000 1.031 148 V CB 0.830 32.852 31.823 0.332 0.000 1.159 148 V HN -0.121 nan 8.190 nan 0.000 0.454 149 L N 3.049 124.456 121.223 0.307 0.000 2.513 149 L HA 0.312 4.651 4.340 -0.003 0.000 0.272 149 L C -2.108 174.885 176.870 0.205 0.000 1.187 149 L CA -1.130 53.850 54.840 0.234 0.000 0.895 149 L CB 0.596 42.773 42.059 0.196 0.000 1.147 149 L HN 0.562 nan 8.230 nan 0.000 0.483 150 P HA 0.150 nan 4.420 nan 0.000 0.292 150 P C -1.085 176.174 177.300 -0.067 0.000 1.287 150 P CA -0.678 62.192 63.100 -0.383 0.000 0.800 150 P CB 0.909 32.020 31.700 -0.982 0.000 0.945 151 Q N 1.206 121.090 119.800 0.141 0.000 2.349 151 Q HA 0.291 4.630 4.340 -0.003 0.000 0.287 151 Q C 1.355 177.492 176.000 0.228 0.000 1.044 151 Q CA 1.401 57.314 55.803 0.184 0.000 0.918 151 Q CB -0.173 28.668 28.738 0.171 0.000 1.242 151 Q HN 0.881 nan 8.270 nan 0.000 0.405 152 G N 1.431 110.353 108.800 0.203 0.000 2.258 152 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.233 152 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.233 152 G C -0.570 174.489 174.900 0.265 0.000 1.006 152 G CA -0.099 45.200 45.100 0.331 0.000 0.620 152 G HN 0.655 nan 8.290 nan 0.000 0.511 153 W N 2.392 123.495 121.300 -0.328 0.000 2.261 153 W HA 0.715 5.374 4.660 -0.002 0.000 0.323 153 W C 1.111 177.364 176.519 -0.444 0.000 1.243 153 W CA -0.483 56.530 57.345 -0.553 0.000 1.210 153 W CB 0.800 29.743 29.460 -0.862 0.000 1.149 153 W HN 0.012 nan 8.180 nan 0.000 0.562 154 K N 2.728 122.546 120.400 -0.970 0.000 2.365 154 K HA 0.030 4.349 4.320 -0.003 0.000 0.197 154 K C 1.978 177.861 176.600 -1.193 0.000 1.042 154 K CA 0.869 56.462 56.287 -1.157 0.000 0.987 154 K CB -0.022 31.426 32.500 -1.753 0.000 0.779 154 K HN 0.748 nan 8.250 nan 0.000 0.484 155 G N 0.356 107.877 108.800 -2.132 0.000 2.448 155 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.218 155 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.218 155 G C 1.411 175.640 174.900 -1.118 0.000 1.135 155 G CA 0.382 44.324 45.100 -1.930 0.000 0.784 155 G HN 0.132 nan 8.290 nan 0.000 0.543 156 S N 1.548 116.672 115.700 -0.960 0.000 2.351 156 S HA -0.090 4.378 4.470 -0.003 0.000 0.220 156 S C 0.325 174.487 174.600 -0.731 0.000 1.035 156 S CA 1.683 59.473 58.200 -0.683 0.000 1.031 156 S CB -0.746 61.911 63.200 -0.905 0.000 0.928 156 S HN 0.408 nan 8.310 nan 0.000 0.433 157 P HA 0.055 nan 4.420 nan 0.000 0.219 157 P C 1.292 178.518 177.300 -0.123 0.000 1.150 157 P CA 1.325 64.258 63.100 -0.279 0.000 0.814 157 P CB -0.121 31.445 31.700 -0.223 0.000 0.787 158 A N 0.415 123.109 122.820 -0.210 0.000 1.883 158 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 158 A C 2.361 179.896 177.584 -0.081 0.000 1.186 158 A CA 1.687 53.644 52.037 -0.133 0.000 0.624 158 A CB -1.620 17.300 19.000 -0.134 0.000 0.822 158 A HN 0.137 nan 8.150 nan 0.000 0.444 159 I N -2.543 118.016 120.570 -0.019 0.000 2.233 159 I HA -0.164 4.004 4.170 -0.003 0.000 0.243 159 I C 2.250 178.417 176.117 0.083 0.000 1.093 159 I CA 1.313 62.654 61.300 0.069 0.000 1.380 159 I CB -0.245 37.843 38.000 0.147 0.000 1.067 159 I HN 0.390 nan 8.210 nan 0.000 0.413 160 F N 1.991 121.919 119.950 -0.037 0.000 2.604 160 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 160 F C 2.578 178.383 175.800 0.008 0.000 1.131 160 F CA 0.844 58.864 58.000 0.034 0.000 1.457 160 F CB -0.218 38.877 39.000 0.157 0.000 1.095 160 F HN 0.156 nan 8.300 nan 0.000 0.574 161 Q N -0.068 119.760 119.800 0.047 0.000 2.135 161 Q HA -0.235 4.103 4.340 -0.003 0.000 0.204 161 Q C 2.195 178.120 176.000 -0.124 0.000 0.981 161 Q CA 2.056 57.853 55.803 -0.011 0.000 0.856 161 Q CB -1.086 27.649 28.738 -0.004 0.000 0.902 161 Q HN 0.461 nan 8.270 nan 0.000 0.425 162 S N 0.977 116.587 115.700 -0.150 0.000 2.370 162 S HA -0.166 4.303 4.470 -0.003 0.000 0.226 162 S C 2.094 176.536 174.600 -0.263 0.000 1.033 162 S CA 1.425 59.528 58.200 -0.161 0.000 1.011 162 S CB -0.584 62.545 63.200 -0.119 0.000 0.852 162 S HN 0.445 nan 8.310 nan 0.000 0.457 163 S N 1.419 116.838 115.700 -0.469 0.000 2.406 163 S HA 0.101 4.569 4.470 -0.003 0.000 0.228 163 S C 1.762 175.951 174.600 -0.686 0.000 1.020 163 S CA 1.197 58.993 58.200 -0.674 0.000 0.965 163 S CB -0.444 62.088 63.200 -1.113 0.000 0.798 163 S HN 0.466 nan 8.310 nan 0.000 0.488 164 M N 2.312 121.593 119.600 -0.531 0.000 2.099 164 M HA -0.065 4.413 4.480 -0.003 0.000 0.262 164 M C 1.994 178.172 176.300 -0.204 0.000 1.067 164 M CA 1.659 56.837 55.300 -0.202 0.000 1.124 164 M CB -1.429 31.200 32.600 0.049 0.000 1.353 164 M HN 0.167 nan 8.290 nan 0.000 0.410 165 T N 0.723 115.178 114.554 -0.166 0.000 2.720 165 T HA -0.185 4.164 4.350 -0.003 0.000 0.268 165 T C 1.782 176.400 174.700 -0.138 0.000 1.037 165 T CA 1.808 63.841 62.100 -0.112 0.000 1.144 165 T CB -0.256 68.566 68.868 -0.077 0.000 0.864 165 T HN 0.446 nan 8.240 nan 0.000 0.444 166 K N 0.593 120.865 120.400 -0.213 0.000 2.032 166 K HA -0.027 4.291 4.320 -0.003 0.000 0.209 166 K C 2.259 178.684 176.600 -0.292 0.000 1.048 166 K CA 1.322 57.485 56.287 -0.206 0.000 0.927 166 K CB -0.418 31.936 32.500 -0.243 0.000 0.712 166 K HN 0.332 nan 8.250 nan 0.000 0.441 167 I N 1.127 121.330 120.570 -0.612 0.000 2.208 167 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 167 I C 2.106 178.121 176.117 -0.171 0.000 1.097 167 I CA 1.378 62.278 61.300 -0.668 0.000 1.363 167 I CB -0.206 37.326 38.000 -0.780 0.000 1.051 167 I HN 0.124 nan 8.210 nan 0.000 0.413 168 L N -0.206 120.937 121.223 -0.133 0.000 2.446 168 L HA -0.050 4.288 4.340 -0.003 0.000 0.219 168 L C 2.361 179.261 176.870 0.050 0.000 1.116 168 L CA 0.407 55.226 54.840 -0.035 0.000 0.844 168 L CB -0.443 41.594 42.059 -0.036 0.000 0.970 168 L HN 0.224 nan 8.230 nan 0.000 0.457 169 E N 0.961 121.179 120.200 0.031 0.000 2.065 169 E HA -0.247 4.101 4.350 -0.003 0.000 0.201 169 E C -0.606 176.048 176.600 0.090 0.000 1.016 169 E CA 1.975 58.406 56.400 0.051 0.000 0.818 169 E CB -0.515 29.210 29.700 0.041 0.000 0.749 169 E HN 0.332 nan 8.360 nan 0.000 0.453 170 P HA -0.134 nan 4.420 nan 0.000 0.215 170 P C 1.100 178.499 177.300 0.165 0.000 1.157 170 P CA 0.989 64.205 63.100 0.192 0.000 0.863 170 P CB -0.186 31.706 31.700 0.320 0.000 0.787 171 F N 0.773 120.698 119.950 -0.040 0.000 2.126 171 F HA -0.181 4.346 4.527 0.001 0.000 0.299 171 F C 2.273 178.009 175.800 -0.108 0.000 1.096 171 F CA 1.586 59.455 58.000 -0.217 0.000 1.255 171 F CB -0.303 38.368 39.000 -0.548 0.000 0.997 171 F HN -0.280 nan 8.300 nan 0.000 0.479 172 R N 0.169 120.697 120.500 0.048 0.000 2.066 172 R HA -0.171 4.167 4.340 -0.003 0.000 0.232 172 R C 2.379 178.637 176.300 -0.070 0.000 1.131 172 R CA 1.632 57.724 56.100 -0.014 0.000 0.955 172 R CB -0.466 29.858 30.300 0.040 0.000 0.851 172 R HN 0.244 nan 8.270 nan 0.000 0.432 173 K N 1.187 121.567 120.400 -0.033 0.000 2.044 173 K HA -0.246 4.072 4.320 -0.003 0.000 0.210 173 K C 1.854 178.410 176.600 -0.074 0.000 1.049 173 K CA 1.863 58.130 56.287 -0.033 0.000 0.927 173 K CB 0.041 32.543 32.500 0.003 0.000 0.713 173 K HN 0.221 nan 8.250 nan 0.000 0.443 174 Q N -0.270 119.462 119.800 -0.113 0.000 2.378 174 Q HA 0.022 4.360 4.340 -0.003 0.000 0.205 174 Q C -0.180 175.674 176.000 -0.243 0.000 0.954 174 Q CA 0.556 56.270 55.803 -0.149 0.000 0.901 174 Q CB 0.325 28.985 28.738 -0.131 0.000 0.981 174 Q HN 0.292 nan 8.270 nan 0.000 0.483 175 N N 0.411 118.911 118.700 -0.334 0.000 2.752 175 N HA 0.139 4.877 4.740 -0.003 0.000 0.260 175 N C -2.475 172.912 175.510 -0.206 0.000 1.562 175 N CA -0.804 52.036 53.050 -0.350 0.000 0.788 175 N CB 1.468 39.542 38.487 -0.688 0.000 1.192 175 N HN 0.047 nan 8.380 nan 0.000 0.503 176 P HA 0.127 nan 4.420 nan 0.000 0.249 176 P C 0.102 177.371 177.300 -0.051 0.000 1.229 176 P CA 0.697 63.753 63.100 -0.072 0.000 0.788 176 P CB 0.536 32.204 31.700 -0.055 0.000 1.072 177 D N -0.439 119.928 120.400 -0.055 0.000 2.388 177 D HA 0.210 4.848 4.640 -0.003 0.000 0.221 177 D C 0.521 176.810 176.300 -0.017 0.000 1.133 177 D CA 0.064 54.045 54.000 -0.033 0.000 0.831 177 D CB 0.482 41.265 40.800 -0.029 0.000 0.962 177 D HN 0.251 nan 8.370 nan 0.000 0.502 178 I N 0.891 121.449 120.570 -0.020 0.000 2.412 178 I HA 0.237 4.405 4.170 -0.003 0.000 0.296 178 I C -0.259 175.887 176.117 0.049 0.000 0.987 178 I CA -1.072 60.247 61.300 0.030 0.000 1.180 178 I CB 2.644 40.675 38.000 0.052 0.000 1.340 178 I HN -0.305 nan 8.210 nan 0.000 0.455 179 V N 7.741 127.694 119.914 0.065 0.000 2.409 179 V HA 0.524 4.643 4.120 -0.003 0.000 0.291 179 V C -0.727 175.434 176.094 0.112 0.000 1.020 179 V CA -0.322 62.015 62.300 0.062 0.000 0.848 179 V CB 1.467 33.296 31.823 0.010 0.000 0.990 179 V HN 0.493 nan 8.190 nan 0.000 0.430 180 I N 7.749 128.397 120.570 0.129 0.000 2.460 180 I HA 0.534 4.702 4.170 -0.003 0.000 0.298 180 I C -0.853 175.408 176.117 0.240 0.000 0.989 180 I CA -0.366 61.029 61.300 0.158 0.000 1.173 180 I CB 1.684 39.745 38.000 0.102 0.000 1.338 180 I HN 0.729 nan 8.210 nan 0.000 0.456 181 Y N 5.056 125.441 120.300 0.141 0.000 2.354 181 Y HA 0.416 4.964 4.550 -0.003 0.000 0.330 181 Y C -0.772 175.292 175.900 0.273 0.000 1.011 181 Y CA -0.848 57.354 58.100 0.171 0.000 1.099 181 Y CB 1.353 39.900 38.460 0.145 0.000 1.179 181 Y HN 0.538 nan 8.280 nan 0.000 0.442 182 Q N 5.263 124.913 119.800 -0.250 0.000 2.295 182 Q HA 0.145 4.483 4.340 -0.003 0.000 0.259 182 Q C -1.737 173.895 176.000 -0.613 0.000 0.976 182 Q CA -0.223 55.428 55.803 -0.254 0.000 0.923 182 Q CB 1.187 29.867 28.738 -0.097 0.000 1.185 182 Q HN 0.736 nan 8.270 nan 0.000 0.410 183 Y N 4.879 124.989 120.300 -0.317 0.000 2.363 183 Y HA 0.180 4.728 4.550 -0.004 0.000 0.325 183 Y C 0.354 176.288 175.900 0.057 0.000 0.984 183 Y CA -0.226 57.765 58.100 -0.182 0.000 1.248 183 Y CB 0.433 38.847 38.460 -0.076 0.000 1.116 183 Y HN 0.889 nan 8.280 nan 0.000 0.470 184 M N 1.290 120.647 119.600 -0.406 0.000 7.319 184 M HA -0.429 4.049 4.480 -0.003 0.000 0.304 184 M C 0.148 176.496 176.300 0.080 0.000 0.480 184 M CA 2.291 57.458 55.300 -0.223 0.000 1.311 184 M CB -0.828 31.664 32.600 -0.181 0.000 0.421 184 M HN 0.580 nan 8.290 nan 0.000 0.665 185 D N 1.097 121.605 120.400 0.180 0.000 2.328 185 D HA 0.181 4.820 4.640 -0.003 0.000 0.221 185 D C -0.482 175.841 176.300 0.037 0.000 1.072 185 D CA 0.564 54.654 54.000 0.151 0.000 0.850 185 D CB -0.111 40.754 40.800 0.109 0.000 0.922 185 D HN 0.327 nan 8.370 nan 0.000 0.516 186 D N 0.464 120.929 120.400 0.110 0.000 2.350 186 D HA 0.321 4.960 4.640 -0.003 0.000 0.245 186 D C -0.021 176.268 176.300 -0.019 0.000 1.036 186 D CA -0.479 53.519 54.000 -0.004 0.000 0.848 186 D CB 2.574 43.374 40.800 -0.000 0.000 1.307 186 D HN -0.073 nan 8.370 nan 0.000 0.469 187 L N 1.937 123.077 121.223 -0.137 0.000 2.307 187 L HA 0.320 4.659 4.340 -0.003 0.000 0.284 187 L C -0.912 175.863 176.870 -0.159 0.000 1.023 187 L CA -0.802 54.001 54.840 -0.062 0.000 0.810 187 L CB 0.873 42.887 42.059 -0.075 0.000 1.231 187 L HN 0.277 nan 8.230 nan 0.000 0.423 188 Y N 3.036 123.399 120.300 0.104 0.000 2.385 188 Y HA 0.363 4.910 4.550 -0.004 0.000 0.341 188 Y C -0.057 175.915 175.900 0.120 0.000 0.965 188 Y CA -0.666 57.522 58.100 0.147 0.000 1.180 188 Y CB 1.535 40.147 38.460 0.253 0.000 1.139 188 Y HN 0.143 nan 8.280 nan 0.000 0.502 189 V N 3.742 123.752 119.914 0.161 0.000 2.326 189 V HA 0.626 4.744 4.120 -0.003 0.000 0.281 189 V C 0.259 176.461 176.094 0.181 0.000 1.015 189 V CA -0.708 61.665 62.300 0.121 0.000 0.823 189 V CB 1.228 33.057 31.823 0.009 0.000 1.009 189 V HN 0.904 nan 8.190 nan 0.000 0.436 190 G N 3.016 111.920 108.800 0.174 0.000 2.470 190 G HA2 0.690 4.648 3.960 -0.003 0.000 0.320 190 G HA3 0.690 4.648 3.960 -0.003 0.000 0.320 190 G C -0.419 174.580 174.900 0.166 0.000 1.245 190 G CA -0.260 44.943 45.100 0.171 0.000 0.935 190 G HN 0.829 nan 8.290 nan 0.000 0.476 191 S N 0.429 116.265 115.700 0.227 0.000 2.627 191 S HA 0.484 4.953 4.470 -0.003 0.000 0.283 191 S C -0.401 174.254 174.600 0.092 0.000 1.127 191 S CA -0.771 57.535 58.200 0.177 0.000 0.863 191 S CB 2.476 65.846 63.200 0.283 0.000 1.121 191 S HN 0.306 nan 8.310 nan 0.000 0.479 192 D N 0.486 120.919 120.400 0.055 0.000 2.350 192 D HA 0.197 4.836 4.640 -0.003 0.000 0.213 192 D C 0.360 176.682 176.300 0.037 0.000 1.031 192 D CA 0.140 54.153 54.000 0.021 0.000 0.861 192 D CB -0.117 40.684 40.800 0.003 0.000 0.926 192 D HN 0.278 nan 8.370 nan 0.000 0.520 193 L N 1.694 122.964 121.223 0.079 0.000 2.503 193 L HA -0.039 4.299 4.340 -0.003 0.000 0.287 193 L C 1.112 178.028 176.870 0.077 0.000 1.252 193 L CA 0.248 55.138 54.840 0.083 0.000 0.835 193 L CB -0.094 42.037 42.059 0.119 0.000 1.099 193 L HN -0.073 nan 8.230 nan 0.000 0.516 194 E N 0.605 120.841 120.200 0.061 0.000 2.408 194 E HA -0.055 4.293 4.350 -0.003 0.000 0.259 194 E C 1.092 177.747 176.600 0.091 0.000 1.110 194 E CA -0.284 56.147 56.400 0.052 0.000 0.929 194 E CB 0.650 30.370 29.700 0.034 0.000 0.971 194 E HN 0.428 nan 8.360 nan 0.000 0.438 195 I N 2.274 122.890 120.570 0.076 0.000 2.286 195 I HA -0.145 4.023 4.170 -0.003 0.000 0.248 195 I C 1.901 178.099 176.117 0.135 0.000 1.115 195 I CA 1.737 63.105 61.300 0.113 0.000 1.392 195 I CB -0.525 37.521 38.000 0.077 0.000 1.065 195 I HN 0.692 nan 8.210 nan 0.000 0.418 196 G N -0.748 108.104 108.800 0.087 0.000 2.418 196 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.217 196 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.217 196 G C 1.527 176.479 174.900 0.087 0.000 1.158 196 G CA 0.712 45.857 45.100 0.076 0.000 0.771 196 G HN 0.507 nan 8.290 nan 0.000 0.545 197 Q N -0.850 119.004 119.800 0.090 0.000 2.123 197 Q HA -0.041 4.297 4.340 -0.003 0.000 0.199 197 Q C 2.226 178.288 176.000 0.103 0.000 0.966 197 Q CA 1.140 56.992 55.803 0.081 0.000 0.845 197 Q CB -0.216 28.561 28.738 0.066 0.000 0.907 197 Q HN 0.720 nan 8.270 nan 0.000 0.439 198 H N 1.227 120.328 119.070 0.053 0.000 2.290 198 H HA -0.060 4.494 4.556 -0.003 0.000 0.298 198 H C 2.005 177.376 175.328 0.072 0.000 1.087 198 H CA 1.828 57.913 56.048 0.062 0.000 1.291 198 H CB 0.246 30.043 29.762 0.058 0.000 1.369 198 H HN 0.011 nan 8.280 nan 0.000 0.492 199 R N -0.799 119.795 120.500 0.156 0.000 2.096 199 R HA -0.082 4.256 4.340 -0.003 0.000 0.235 199 R C 2.355 178.682 176.300 0.045 0.000 1.127 199 R CA 1.691 57.855 56.100 0.107 0.000 0.968 199 R CB -0.229 30.173 30.300 0.169 0.000 0.861 199 R HN 0.358 nan 8.270 nan 0.000 0.440 200 T N 1.146 115.733 114.554 0.055 0.000 2.708 200 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 200 T C 1.644 176.375 174.700 0.051 0.000 1.037 200 T CA 1.072 63.203 62.100 0.051 0.000 1.146 200 T CB -0.008 68.893 68.868 0.054 0.000 0.865 200 T HN 0.118 nan 8.240 nan 0.000 0.435 201 K N 0.732 121.157 120.400 0.040 0.000 2.211 201 K HA 0.064 4.382 4.320 -0.003 0.000 0.203 201 K C 2.170 178.817 176.600 0.077 0.000 1.050 201 K CA 0.601 56.953 56.287 0.107 0.000 0.945 201 K CB -0.321 32.229 32.500 0.083 0.000 0.732 201 K HN 0.335 nan 8.250 nan 0.000 0.451 202 I N 1.076 121.600 120.570 -0.076 0.000 2.202 202 I HA -0.216 3.953 4.170 -0.003 0.000 0.242 202 I C 2.425 178.487 176.117 -0.092 0.000 1.091 202 I CA 1.230 62.447 61.300 -0.137 0.000 1.368 202 I CB -0.886 37.023 38.000 -0.152 0.000 1.058 202 I HN 0.177 nan 8.210 nan 0.000 0.410 203 E N 1.634 121.817 120.200 -0.030 0.000 2.118 203 E HA -0.242 4.107 4.350 -0.003 0.000 0.195 203 E C 1.982 178.594 176.600 0.019 0.000 0.992 203 E CA 1.658 58.055 56.400 -0.005 0.000 0.804 203 E CB -0.140 29.574 29.700 0.022 0.000 0.741 203 E HN 0.472 nan 8.360 nan 0.000 0.458 204 E N -0.458 119.782 120.200 0.066 0.000 2.106 204 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 204 E C 2.020 178.695 176.600 0.124 0.000 0.984 204 E CA 0.989 57.484 56.400 0.158 0.000 0.806 204 E CB -0.195 29.670 29.700 0.274 0.000 0.750 204 E HN 0.241 nan 8.360 nan 0.000 0.458 205 L N 1.403 122.516 121.223 -0.182 0.000 2.141 205 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 205 L C 2.107 178.845 176.870 -0.219 0.000 1.094 205 L CA 1.523 56.021 54.840 -0.570 0.000 0.763 205 L CB -0.162 41.324 42.059 -0.955 0.000 0.908 205 L HN -0.053 nan 8.230 nan 0.000 0.437 206 R N -0.987 119.439 120.500 -0.123 0.000 2.091 206 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 206 R C 2.159 178.462 176.300 0.005 0.000 1.136 206 R CA 1.515 57.575 56.100 -0.065 0.000 0.959 206 R CB -0.371 29.896 30.300 -0.055 0.000 0.856 206 R HN 0.480 nan 8.270 nan 0.000 0.437 207 Q N -0.138 119.688 119.800 0.045 0.000 2.084 207 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 207 Q C 2.036 178.091 176.000 0.091 0.000 0.978 207 Q CA 1.411 57.250 55.803 0.060 0.000 0.844 207 Q CB -0.595 28.177 28.738 0.056 0.000 0.898 207 Q HN 0.604 nan 8.270 nan 0.000 0.426 208 H N 0.408 119.494 119.070 0.026 0.000 2.289 208 H HA -0.120 4.434 4.556 -0.004 0.000 0.296 208 H C 2.285 177.697 175.328 0.140 0.000 1.091 208 H CA 1.519 57.619 56.048 0.086 0.000 1.274 208 H CB -0.060 29.707 29.762 0.009 0.000 1.364 208 H HN 0.173 nan 8.280 nan 0.000 0.490 209 L N 0.257 121.579 121.223 0.166 0.000 2.141 209 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 209 L C 2.609 179.560 176.870 0.134 0.000 1.094 209 L CA 0.170 55.076 54.840 0.110 0.000 0.763 209 L CB -0.243 41.808 42.059 -0.013 0.000 0.908 209 L HN 0.141 nan 8.230 nan 0.000 0.437 210 L N -0.097 121.182 121.223 0.094 0.000 2.083 210 L HA -0.091 4.247 4.340 -0.003 0.000 0.209 210 L C 1.361 178.286 176.870 0.092 0.000 1.083 210 L CA 1.366 56.247 54.840 0.069 0.000 0.752 210 L CB -0.374 41.707 42.059 0.036 0.000 0.899 210 L HN 0.073 nan 8.230 nan 0.000 0.433 211 R N -1.924 118.653 120.500 0.127 0.000 2.615 211 R HA 0.189 4.527 4.340 -0.003 0.000 0.270 211 R C -0.292 176.186 176.300 0.296 0.000 1.081 211 R CA 0.574 56.730 56.100 0.093 0.000 1.154 211 R CB -0.330 29.981 30.300 0.019 0.000 1.063 211 R HN 0.318 nan 8.270 nan 0.000 0.519 212 W N -0.477 120.841 121.300 0.030 0.000 2.323 212 W HA -0.206 4.452 4.660 -0.004 0.000 0.261 212 W C 0.791 177.341 176.519 0.052 0.000 1.029 212 W CA 0.845 58.223 57.345 0.054 0.000 0.499 212 W CB -1.990 27.516 29.460 0.078 0.000 2.045 212 W HN 1.020 nan 8.180 nan 0.000 1.374 213 G N 0.861 109.778 108.800 0.195 0.000 2.462 213 G HA2 0.100 4.058 3.960 -0.003 0.000 0.283 213 G HA3 0.100 4.058 3.960 -0.003 0.000 0.283 213 G C -0.978 173.976 174.900 0.089 0.000 1.043 213 G CA -0.246 44.925 45.100 0.119 0.000 1.300 213 G HN 1.094 nan 8.290 nan 0.000 0.518 214 L N 2.490 123.748 121.223 0.058 0.000 2.490 214 L HA 0.560 4.899 4.340 -0.003 0.000 0.261 214 L C 0.592 177.447 176.870 -0.025 0.000 1.232 214 L CA -0.114 54.718 54.840 -0.013 0.000 0.892 214 L CB 0.949 42.980 42.059 -0.046 0.000 1.085 214 L HN 0.773 nan 8.230 nan 0.000 0.491 215 T N -0.104 114.437 114.554 -0.022 0.000 3.185 215 T HA 0.436 4.784 4.350 -0.003 0.000 0.287 215 T C 0.701 175.373 174.700 -0.048 0.000 1.051 215 T CA 0.261 62.347 62.100 -0.024 0.000 1.051 215 T CB -0.323 68.540 68.868 -0.008 0.000 1.034 215 T HN 0.726 nan 8.240 nan 0.000 0.685 230 M N 1.734 121.140 119.600 -0.323 0.000 2.361 230 M HA 0.473 4.951 4.480 -0.003 0.000 0.274 230 M C -0.417 175.717 176.300 -0.275 0.000 1.035 230 M CA 0.198 55.316 55.300 -0.303 0.000 0.907 230 M CB 1.014 33.277 32.600 -0.562 0.000 1.971 230 M HN 0.085 nan 8.290 nan 0.000 0.494 231 G N 1.894 110.654 108.800 -0.066 0.000 2.509 231 G HA2 0.313 4.271 3.960 -0.003 0.000 0.269 231 G HA3 0.313 4.271 3.960 -0.003 0.000 0.269 231 G C -0.042 174.889 174.900 0.051 0.000 1.416 231 G CA -0.152 44.954 45.100 0.010 0.000 1.052 231 G HN 0.815 nan 8.290 nan 0.000 0.542 232 Y N 0.458 120.719 120.300 -0.065 0.000 2.030 232 Y HA -0.095 4.453 4.550 -0.003 0.000 0.272 232 Y C 1.457 177.319 175.900 -0.064 0.000 1.185 232 Y CA 1.930 59.997 58.100 -0.055 0.000 1.120 232 Y CB -0.161 38.292 38.460 -0.012 0.000 0.955 232 Y HN 0.436 nan 8.280 nan 0.000 0.495 233 E N -1.516 118.735 120.200 0.084 0.000 2.359 233 E HA 0.478 4.826 4.350 -0.003 0.000 0.266 233 E C -1.014 175.462 176.600 -0.205 0.000 0.920 233 E CA -0.625 55.725 56.400 -0.083 0.000 0.788 233 E CB 1.519 31.118 29.700 -0.168 0.000 1.279 233 E HN -0.051 nan 8.360 nan 0.000 0.438 234 L N 1.201 122.299 121.223 -0.208 0.000 2.454 234 L HA 0.433 4.771 4.340 -0.003 0.000 0.256 234 L C 0.044 176.560 176.870 -0.591 0.000 1.136 234 L CA -0.604 54.149 54.840 -0.145 0.000 0.804 234 L CB 0.503 42.633 42.059 0.119 0.000 1.181 234 L HN 0.467 nan 8.230 nan 0.000 0.469 235 H N 0.064 119.061 119.070 -0.122 0.000 2.538 235 H HA 0.178 4.732 4.556 -0.003 0.000 0.239 235 H C -2.102 172.764 175.328 -0.769 0.000 1.401 235 H CA -1.372 54.495 56.048 -0.302 0.000 1.499 235 H CB 1.116 30.800 29.762 -0.129 0.000 1.624 235 H HN 0.322 nan 8.280 nan 0.000 0.524 236 P HA -0.179 nan 4.420 nan 0.000 0.215 236 P C 1.625 178.449 177.300 -0.794 0.000 1.153 236 P CA 1.376 63.524 63.100 -1.587 0.000 0.853 236 P CB 0.363 31.493 31.700 -0.950 0.000 0.788 237 D N 0.502 120.659 120.400 -0.405 0.000 2.221 237 D HA -0.210 4.429 4.640 -0.003 0.000 0.204 237 D C 1.067 177.303 176.300 -0.108 0.000 0.982 237 D CA 1.323 55.209 54.000 -0.190 0.000 0.857 237 D CB -0.766 39.960 40.800 -0.123 0.000 0.934 237 D HN 0.228 nan 8.370 nan 0.000 0.475 238 K N -0.507 119.818 120.400 -0.125 0.000 2.476 238 K HA 0.039 4.358 4.320 -0.003 0.000 0.196 238 K C -0.048 176.676 176.600 0.207 0.000 1.025 238 K CA -0.297 56.003 56.287 0.023 0.000 1.138 238 K CB 0.135 32.654 32.500 0.030 0.000 0.860 238 K HN 0.154 nan 8.250 nan 0.000 0.515 239 W N 2.444 123.774 121.300 0.050 0.000 2.315 239 W HA 0.162 4.822 4.660 -0.001 0.000 0.316 239 W C 0.814 177.360 176.519 0.044 0.000 1.211 239 W CA -0.646 56.732 57.345 0.054 0.000 1.201 239 W CB 0.579 30.065 29.460 0.043 0.000 1.184 239 W HN -0.036 nan 8.180 nan 0.000 0.544 240 T N -1.651 113.067 114.554 0.272 0.000 2.843 240 T HA 0.521 4.869 4.350 -0.003 0.000 0.302 240 T C -0.556 174.218 174.700 0.124 0.000 1.232 240 T CA -1.070 61.131 62.100 0.168 0.000 1.009 240 T CB 1.300 70.247 68.868 0.132 0.000 1.254 240 T HN 0.413 nan 8.240 nan 0.000 0.504 241 V N 0.033 120.013 119.914 0.109 0.000 2.529 241 V HA 0.434 4.553 4.120 -0.003 0.000 0.292 241 V C 0.392 176.534 176.094 0.080 0.000 1.028 241 V CA -0.496 61.860 62.300 0.094 0.000 1.074 241 V CB 0.284 32.182 31.823 0.126 0.000 0.958 241 V HN 1.010 nan 8.190 nan 0.000 0.481 242 Q N 7.358 127.185 119.800 0.044 0.000 2.300 242 Q HA 0.367 4.706 4.340 -0.003 0.000 0.262 242 Q C -2.423 173.643 176.000 0.109 0.000 1.109 242 Q CA -1.108 54.727 55.803 0.054 0.000 0.905 242 Q CB 0.489 29.226 28.738 -0.002 0.000 1.280 242 Q HN 0.751 nan 8.270 nan 0.000 0.426 243 P HA 0.097 nan 4.420 nan 0.000 0.272 243 P C -0.565 176.820 177.300 0.141 0.000 1.230 243 P CA -0.165 63.004 63.100 0.115 0.000 0.788 243 P CB 0.568 32.306 31.700 0.065 0.000 0.949 244 I N 1.374 122.030 120.570 0.142 0.000 2.505 244 I HA 0.009 4.177 4.170 -0.003 0.000 0.287 244 I C 0.556 176.726 176.117 0.088 0.000 1.104 244 I CA -0.515 60.876 61.300 0.152 0.000 1.387 244 I CB 0.297 38.383 38.000 0.144 0.000 1.404 244 I HN 0.120 nan 8.210 nan 0.000 0.528 245 V N 6.827 126.801 119.914 0.100 0.000 2.397 245 V HA 0.225 4.344 4.120 -0.003 0.000 0.262 245 V C 0.020 176.161 176.094 0.079 0.000 1.047 245 V CA -0.380 61.966 62.300 0.078 0.000 1.003 245 V CB -0.090 31.777 31.823 0.074 0.000 1.037 245 V HN 0.469 nan 8.190 nan 0.000 0.480 246 L N 8.496 129.762 121.223 0.072 0.000 2.261 246 L HA 0.444 4.782 4.340 -0.003 0.000 0.289 246 L C -1.632 175.315 176.870 0.128 0.000 1.059 246 L CA -1.603 53.299 54.840 0.103 0.000 0.816 246 L CB 1.205 43.309 42.059 0.075 0.000 1.191 246 L HN 0.517 nan 8.230 nan 0.000 0.431 247 P HA 0.003 nan 4.420 nan 0.000 0.268 247 P C -0.611 176.784 177.300 0.158 0.000 1.205 247 P CA -0.248 62.909 63.100 0.094 0.000 0.771 247 P CB 0.871 32.570 31.700 -0.001 0.000 0.858 248 E N 1.997 122.244 120.200 0.078 0.000 2.282 248 E HA 0.102 4.451 4.350 -0.003 0.000 0.247 248 E C -0.351 176.260 176.600 0.018 0.000 1.113 248 E CA -0.436 56.031 56.400 0.111 0.000 1.095 248 E CB -0.086 29.658 29.700 0.074 0.000 1.328 248 E HN 0.197 nan 8.360 nan 0.000 0.463 249 K N 2.477 122.824 120.400 -0.087 0.000 2.276 249 K HA 0.009 4.328 4.320 -0.003 0.000 0.283 249 K C 0.739 177.227 176.600 -0.187 0.000 1.044 249 K CA -0.222 55.830 56.287 -0.392 0.000 0.944 249 K CB 0.971 32.764 32.500 -1.178 0.000 1.012 249 K HN 0.520 nan 8.250 nan 0.000 0.472 250 D N 0.911 121.225 120.400 -0.143 0.000 2.133 250 D HA -0.150 4.488 4.640 -0.003 0.000 0.195 250 D C 0.573 176.852 176.300 -0.035 0.000 0.997 250 D CA 1.168 55.136 54.000 -0.053 0.000 0.840 250 D CB 0.203 40.970 40.800 -0.056 0.000 0.947 250 D HN 0.212 nan 8.370 nan 0.000 0.452 251 S N -1.477 114.131 115.700 -0.154 0.000 2.536 251 S HA 0.451 4.919 4.470 -0.003 0.000 0.287 251 S C -2.228 172.235 174.600 -0.230 0.000 1.101 251 S CA -0.911 57.246 58.200 -0.072 0.000 0.950 251 S CB 1.046 64.220 63.200 -0.043 0.000 1.056 251 S HN 0.242 nan 8.310 nan 0.000 0.481 252 W N 2.933 124.234 121.300 0.001 0.000 2.424 252 W HA 0.400 5.058 4.660 -0.003 0.000 0.318 252 W C 0.698 177.218 176.519 0.002 0.000 1.016 252 W CA -0.531 56.815 57.345 0.002 0.000 1.268 252 W CB 1.587 31.048 29.460 0.002 0.000 1.297 252 W HN 0.776 nan 8.180 nan 0.000 0.428 253 T N -1.615 113.046 114.554 0.178 0.000 2.788 253 T HA 0.224 4.572 4.350 -0.003 0.000 0.280 253 T C 0.949 175.745 174.700 0.159 0.000 0.984 253 T CA -0.622 61.553 62.100 0.126 0.000 0.972 253 T CB 1.121 70.023 68.868 0.057 0.000 1.039 253 T HN 0.163 nan 8.240 nan 0.000 0.530 254 V N 1.431 121.406 119.914 0.103 0.000 2.358 254 V HA -0.160 3.958 4.120 -0.003 0.000 0.246 254 V C 2.897 179.049 176.094 0.097 0.000 1.047 254 V CA 2.102 64.456 62.300 0.090 0.000 1.035 254 V CB -1.294 30.564 31.823 0.057 0.000 0.658 254 V HN 0.986 nan 8.190 nan 0.000 0.452 255 N N 0.292 119.041 118.700 0.082 0.000 2.061 255 N HA -0.253 4.485 4.740 -0.003 0.000 0.193 255 N C 1.538 177.117 175.510 0.115 0.000 1.030 255 N CA 1.905 55.001 53.050 0.076 0.000 0.856 255 N CB -0.102 38.413 38.487 0.047 0.000 1.023 255 N HN 0.484 nan 8.380 nan 0.000 0.424 256 D N 0.861 121.349 120.400 0.148 0.000 2.149 256 D HA -0.142 4.496 4.640 -0.003 0.000 0.198 256 D C 2.056 178.598 176.300 0.403 0.000 0.990 256 D CA 0.817 54.958 54.000 0.234 0.000 0.839 256 D CB -0.263 40.650 40.800 0.190 0.000 0.948 256 D HN 0.464 nan 8.370 nan 0.000 0.460 257 I N 0.780 121.548 120.570 0.331 0.000 2.202 257 I HA -0.254 3.915 4.170 -0.003 0.000 0.242 257 I C 2.553 178.739 176.117 0.115 0.000 1.091 257 I CA 0.920 62.324 61.300 0.172 0.000 1.368 257 I CB -0.237 37.804 38.000 0.068 0.000 1.058 257 I HN -0.050 nan 8.210 nan 0.000 0.410 258 Q N 0.752 120.617 119.800 0.108 0.000 2.096 258 Q HA -0.234 4.105 4.340 -0.003 0.000 0.204 258 Q C 2.253 178.321 176.000 0.113 0.000 0.982 258 Q CA 1.446 57.303 55.803 0.089 0.000 0.850 258 Q CB -0.109 28.675 28.738 0.076 0.000 0.901 258 Q HN 0.419 nan 8.270 nan 0.000 0.422 259 K N 0.408 120.889 120.400 0.134 0.000 2.032 259 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 259 K C 2.099 178.802 176.600 0.171 0.000 1.048 259 K CA 0.891 57.269 56.287 0.151 0.000 0.927 259 K CB -0.360 32.221 32.500 0.135 0.000 0.712 259 K HN 0.151 nan 8.250 nan 0.000 0.441 260 L N 1.198 122.531 121.223 0.183 0.000 2.141 260 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 260 L C 2.089 178.998 176.870 0.066 0.000 1.094 260 L CA 1.233 56.162 54.840 0.149 0.000 0.763 260 L CB -0.208 41.944 42.059 0.156 0.000 0.908 260 L HN -0.142 nan 8.230 nan 0.000 0.437 261 V N -0.346 119.600 119.914 0.053 0.000 2.323 261 V HA -0.135 3.983 4.120 -0.003 0.000 0.244 261 V C 2.589 178.698 176.094 0.025 0.000 1.041 261 V CA 1.645 63.957 62.300 0.020 0.000 1.025 261 V CB -1.479 30.355 31.823 0.019 0.000 0.656 261 V HN 0.576 nan 8.190 nan 0.000 0.451 262 G N -0.384 108.462 108.800 0.076 0.000 2.446 262 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.217 262 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.217 262 G C 1.680 176.521 174.900 -0.099 0.000 1.168 262 G CA 0.787 45.943 45.100 0.093 0.000 0.771 262 G HN 0.324 nan 8.290 nan 0.000 0.551 263 K N 0.008 120.394 120.400 -0.024 0.000 2.015 263 K HA -0.088 4.230 4.320 -0.003 0.000 0.216 263 K C 2.607 179.167 176.600 -0.066 0.000 1.052 263 K CA 1.318 57.541 56.287 -0.105 0.000 0.937 263 K CB -0.607 31.940 32.500 0.078 0.000 0.719 263 K HN 0.354 nan 8.250 nan 0.000 0.446 264 L N 0.590 121.789 121.223 -0.040 0.000 2.109 264 L HA -0.176 4.163 4.340 -0.003 0.000 0.207 264 L C 2.294 179.117 176.870 -0.079 0.000 1.086 264 L CA 1.109 55.915 54.840 -0.057 0.000 0.760 264 L CB -0.511 41.516 42.059 -0.053 0.000 0.910 264 L HN 0.262 nan 8.230 nan 0.000 0.437 265 N N -0.009 118.649 118.700 -0.071 0.000 2.069 265 N HA -0.308 4.430 4.740 -0.003 0.000 0.191 265 N C 1.758 177.212 175.510 -0.093 0.000 1.031 265 N CA 1.908 54.918 53.050 -0.067 0.000 0.852 265 N CB -0.382 38.084 38.487 -0.034 0.000 1.018 265 N HN 0.431 nan 8.380 nan 0.000 0.423 266 W N 0.663 121.713 121.300 -0.416 0.000 2.467 266 W HA 0.200 4.858 4.660 -0.003 0.000 0.275 266 W C 2.023 178.362 176.519 -0.301 0.000 1.239 266 W CA 1.240 58.291 57.345 -0.491 0.000 1.266 266 W CB -0.373 28.396 29.460 -1.152 0.000 1.112 266 W HN 0.156 nan 8.180 nan 0.000 0.576 267 A N 0.501 123.067 122.820 -0.423 0.000 2.015 267 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 267 A C 2.119 179.539 177.584 -0.274 0.000 1.163 267 A CA 2.094 53.829 52.037 -0.502 0.000 0.646 267 A CB -1.371 17.504 19.000 -0.208 0.000 0.806 267 A HN 0.419 nan 8.150 nan 0.000 0.448 268 S N -0.367 115.210 115.700 -0.205 0.000 2.447 268 S HA -0.197 4.271 4.470 -0.003 0.000 0.233 268 S C 1.712 176.221 174.600 -0.153 0.000 1.006 268 S CA 1.239 59.364 58.200 -0.126 0.000 0.957 268 S CB -0.474 62.669 63.200 -0.096 0.000 0.773 268 S HN 0.698 nan 8.310 nan 0.000 0.507 269 Q N 0.171 119.826 119.800 -0.241 0.000 2.378 269 Q HA 0.209 4.548 4.340 -0.003 0.000 0.205 269 Q C 1.798 177.645 176.000 -0.254 0.000 0.954 269 Q CA 0.907 56.574 55.803 -0.228 0.000 0.901 269 Q CB -0.156 28.444 28.738 -0.230 0.000 0.981 269 Q HN 0.670 nan 8.270 nan 0.000 0.483 270 I N -1.434 118.938 120.570 -0.331 0.000 2.900 270 I HA -0.027 4.142 4.170 -0.003 0.000 0.251 270 I C 0.158 176.085 176.117 -0.317 0.000 1.102 270 I CA 0.241 61.331 61.300 -0.350 0.000 1.457 270 I CB 0.131 37.841 38.000 -0.482 0.000 1.285 270 I HN -0.002 nan 8.210 nan 0.000 0.459 271 Y N 2.628 122.803 120.300 -0.210 0.000 2.336 271 Y HA 0.272 4.821 4.550 -0.003 0.000 0.335 271 Y C -2.187 173.654 175.900 -0.098 0.000 1.046 271 Y CA -2.669 55.353 58.100 -0.129 0.000 1.198 271 Y CB -0.044 38.345 38.460 -0.118 0.000 1.182 271 Y HN -0.060 nan 8.280 nan 0.000 0.502 272 P HA 0.116 nan 4.420 nan 0.000 0.265 272 P C 0.445 177.785 177.300 0.066 0.000 1.222 272 P CA 0.791 63.921 63.100 0.051 0.000 0.767 272 P CB 0.414 32.159 31.700 0.074 0.000 0.801 273 G N 3.421 112.236 108.800 0.026 0.000 2.165 273 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.226 273 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.226 273 G C -0.075 174.820 174.900 -0.008 0.000 1.035 273 G CA -0.737 44.369 45.100 0.010 0.000 0.744 273 G HN 0.430 nan 8.290 nan 0.000 0.501 274 I N 0.382 120.940 120.570 -0.019 0.000 2.352 274 I HA 0.381 4.549 4.170 -0.003 0.000 0.290 274 I C 0.597 176.684 176.117 -0.050 0.000 1.036 274 I CA -0.555 60.715 61.300 -0.050 0.000 1.336 274 I CB 1.238 39.196 38.000 -0.070 0.000 1.407 274 I HN 0.112 nan 8.210 nan 0.000 0.497 275 K N 5.057 125.425 120.400 -0.053 0.000 2.123 275 K HA 0.483 4.801 4.320 -0.003 0.000 0.259 275 K C 0.523 177.089 176.600 -0.056 0.000 0.960 275 K CA -0.476 55.781 56.287 -0.049 0.000 0.872 275 K CB 1.660 34.133 32.500 -0.044 0.000 1.079 275 K HN 0.402 nan 8.250 nan 0.000 0.440 276 V N 0.656 120.540 119.914 -0.050 0.000 3.251 276 V HA 0.226 4.344 4.120 -0.003 0.000 0.239 276 V C 2.013 178.078 176.094 -0.049 0.000 1.332 276 V CA 0.603 62.872 62.300 -0.051 0.000 1.224 276 V CB -0.559 31.238 31.823 -0.043 0.000 1.004 276 V HN 0.850 nan 8.190 nan 0.000 0.464 277 R N 0.618 121.093 120.500 -0.041 0.000 2.312 277 R HA -0.370 3.969 4.340 -0.003 0.000 0.233 277 R C 2.406 178.681 176.300 -0.043 0.000 1.097 277 R CA 3.397 59.475 56.100 -0.037 0.000 0.864 277 R CB -0.668 29.611 30.300 -0.034 0.000 0.987 277 R HN 0.630 nan 8.270 nan 0.000 0.405 278 Q N -0.031 119.737 119.800 -0.052 0.000 2.084 278 Q HA -0.139 4.200 4.340 -0.003 0.000 0.202 278 Q C 2.356 178.314 176.000 -0.071 0.000 0.978 278 Q CA 1.897 57.664 55.803 -0.059 0.000 0.844 278 Q CB -0.241 28.456 28.738 -0.068 0.000 0.898 278 Q HN 0.552 nan 8.270 nan 0.000 0.426 279 L N -0.226 120.947 121.223 -0.085 0.000 2.217 279 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 279 L C 2.632 179.463 176.870 -0.066 0.000 1.107 279 L CA 0.580 55.360 54.840 -0.101 0.000 0.783 279 L CB -0.622 41.361 42.059 -0.125 0.000 0.919 279 L HN 0.215 nan 8.230 nan 0.000 0.442 280 C N -0.178 119.094 119.300 -0.047 0.000 2.432 280 C HA -0.174 4.284 4.460 -0.003 0.000 0.277 280 C C 2.749 177.724 174.990 -0.025 0.000 1.249 280 C CA 0.471 59.472 59.018 -0.028 0.000 1.725 280 C CB -0.858 26.869 27.740 -0.022 0.000 2.028 280 C HN 0.448 nan 8.230 nan 0.000 0.477 281 K N 0.397 120.779 120.400 -0.030 0.000 2.211 281 K HA -0.161 4.157 4.320 -0.003 0.000 0.204 281 K C 1.679 178.265 176.600 -0.024 0.000 1.047 281 K CA 1.157 57.429 56.287 -0.025 0.000 0.935 281 K CB -0.138 32.346 32.500 -0.027 0.000 0.728 281 K HN 0.324 nan 8.250 nan 0.000 0.452 282 L N 0.739 121.942 121.223 -0.033 0.000 2.056 282 L HA -0.097 4.241 4.340 -0.003 0.000 0.207 282 L C 0.932 177.795 176.870 -0.013 0.000 1.078 282 L CA 1.289 56.111 54.840 -0.030 0.000 0.749 282 L CB -0.560 41.468 42.059 -0.052 0.000 0.901 282 L HN 0.109 nan 8.230 nan 0.000 0.433 283 L N 1.461 122.678 121.223 -0.010 0.000 2.401 283 L HA 0.124 4.462 4.340 -0.003 0.000 0.283 283 L C 1.681 178.552 176.870 0.002 0.000 1.151 283 L CA -0.118 54.724 54.840 0.003 0.000 0.942 283 L CB -0.066 41.998 42.059 0.008 0.000 1.283 283 L HN 0.335 nan 8.230 nan 0.000 0.442 284 R N 1.425 121.927 120.500 0.003 0.000 2.055 284 R HA 0.139 4.477 4.340 -0.003 0.000 0.221 284 R C 1.347 177.649 176.300 0.003 0.000 1.154 284 R CA 0.938 57.038 56.100 0.001 0.000 0.975 284 R CB -0.169 30.131 30.300 0.000 0.000 0.869 284 R HN 0.495 nan 8.270 nan 0.000 0.437 285 G N -0.553 108.251 108.800 0.006 0.000 2.451 285 G HA2 0.173 4.131 3.960 -0.003 0.000 0.188 285 G HA3 0.173 4.131 3.960 -0.003 0.000 0.188 285 G C -0.293 174.613 174.900 0.009 0.000 1.512 285 G CA 0.333 45.437 45.100 0.006 0.000 0.679 285 G HN 0.270 nan 8.290 nan 0.000 0.640 286 T N 1.582 116.142 114.554 0.010 0.000 3.560 286 T HA 0.292 4.640 4.350 -0.003 0.000 0.256 286 T C -0.700 174.008 174.700 0.013 0.000 0.734 286 T CA -0.570 61.537 62.100 0.012 0.000 1.407 286 T CB 0.866 69.740 68.868 0.010 0.000 0.933 286 T HN 0.171 nan 8.240 nan 0.000 0.561 287 K N 1.149 121.558 120.400 0.015 0.000 2.132 287 K HA 0.826 5.144 4.320 -0.003 0.000 0.241 287 K C 0.513 177.124 176.600 0.018 0.000 1.000 287 K CA -0.902 55.395 56.287 0.017 0.000 0.911 287 K CB 1.266 33.778 32.500 0.020 0.000 1.093 287 K HN 0.487 nan 8.250 nan 0.000 0.460 288 A N 1.516 124.347 122.820 0.018 0.000 2.462 288 A HA 0.090 4.408 4.320 -0.003 0.000 0.243 288 A C 1.286 178.884 177.584 0.023 0.000 1.076 288 A CA -0.114 51.934 52.037 0.018 0.000 0.773 288 A CB -0.105 18.904 19.000 0.015 0.000 1.010 288 A HN 0.757 nan 8.150 nan 0.000 0.493 289 L N 1.833 123.069 121.223 0.022 0.000 2.093 289 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 289 L C 2.784 179.670 176.870 0.028 0.000 1.085 289 L CA 1.837 56.693 54.840 0.028 0.000 0.755 289 L CB -0.602 41.470 42.059 0.023 0.000 0.904 289 L HN 0.931 nan 8.230 nan 0.000 0.435 290 T N -0.584 113.981 114.554 0.019 0.000 2.849 290 T HA -0.231 4.117 4.350 -0.003 0.000 0.270 290 T C 0.871 175.584 174.700 0.022 0.000 1.066 290 T CA 0.561 62.671 62.100 0.016 0.000 1.130 290 T CB -0.307 68.567 68.868 0.009 0.000 0.864 290 T HN 0.290 nan 8.240 nan 0.000 0.481 291 E N 1.471 121.687 120.200 0.027 0.000 2.328 291 E HA 0.206 4.554 4.350 -0.003 0.000 0.265 291 E C -0.169 176.458 176.600 0.045 0.000 1.057 291 E CA -0.384 56.034 56.400 0.031 0.000 0.916 291 E CB 0.712 30.429 29.700 0.029 0.000 0.993 291 E HN 0.187 nan 8.360 nan 0.000 0.446 292 V N 6.214 126.154 119.914 0.043 0.000 2.872 292 V HA 0.197 4.315 4.120 -0.003 0.000 0.307 292 V C -0.049 176.085 176.094 0.067 0.000 1.072 292 V CA 0.253 62.590 62.300 0.062 0.000 1.148 292 V CB 0.651 32.502 31.823 0.047 0.000 0.954 292 V HN 0.719 nan 8.190 nan 0.000 0.490 293 I N 7.398 128.024 120.570 0.094 0.000 2.607 293 I HA 0.570 4.739 4.170 -0.003 0.000 0.290 293 I C -2.453 173.710 176.117 0.078 0.000 1.129 293 I CA -2.216 59.128 61.300 0.073 0.000 1.042 293 I CB 2.733 40.771 38.000 0.065 0.000 1.242 293 I HN 0.596 nan 8.210 nan 0.000 0.421 294 P HA 0.188 nan 4.420 nan 0.000 0.271 294 P C -1.169 176.136 177.300 0.009 0.000 1.216 294 P CA -0.167 62.956 63.100 0.038 0.000 0.776 294 P CB 0.587 32.300 31.700 0.022 0.000 0.881 295 L N 0.621 121.845 121.223 0.002 0.000 2.260 295 L HA 0.446 4.785 4.340 -0.003 0.000 0.289 295 L C 0.980 177.817 176.870 -0.056 0.000 1.057 295 L CA -0.717 54.084 54.840 -0.065 0.000 0.811 295 L CB 0.519 42.522 42.059 -0.093 0.000 1.184 295 L HN 0.272 nan 8.230 nan 0.000 0.429 296 T N 1.004 115.515 114.554 -0.072 0.000 2.701 296 T HA 0.091 4.439 4.350 -0.003 0.000 0.303 296 T C 1.071 175.736 174.700 -0.058 0.000 1.030 296 T CA 0.148 62.215 62.100 -0.055 0.000 1.010 296 T CB 0.818 69.653 68.868 -0.054 0.000 1.007 296 T HN 0.876 nan 8.240 nan 0.000 0.532 297 E N 0.686 120.859 120.200 -0.043 0.000 2.033 297 E HA -0.048 4.300 4.350 -0.003 0.000 0.189 297 E C 2.179 178.750 176.600 -0.047 0.000 0.979 297 E CA 1.028 57.405 56.400 -0.038 0.000 0.802 297 E CB -0.047 29.637 29.700 -0.027 0.000 0.763 297 E HN 0.686 nan 8.360 nan 0.000 0.449 298 E N 1.069 121.241 120.200 -0.047 0.000 2.204 298 E HA -0.134 4.214 4.350 -0.003 0.000 0.195 298 E C 1.848 178.408 176.600 -0.066 0.000 0.990 298 E CA 1.009 57.380 56.400 -0.049 0.000 0.821 298 E CB -0.184 29.491 29.700 -0.042 0.000 0.750 298 E HN 0.298 nan 8.360 nan 0.000 0.477 299 A N 1.330 124.100 122.820 -0.085 0.000 1.877 299 A HA -0.230 4.088 4.320 -0.003 0.000 0.216 299 A C 1.993 179.497 177.584 -0.132 0.000 1.186 299 A CA 1.387 53.352 52.037 -0.122 0.000 0.620 299 A CB -0.332 18.575 19.000 -0.155 0.000 0.822 299 A HN 0.105 nan 8.150 nan 0.000 0.443 300 E N -0.161 119.971 120.200 -0.113 0.000 2.110 300 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 300 E C 2.039 178.600 176.600 -0.065 0.000 0.988 300 E CA 0.762 57.108 56.400 -0.091 0.000 0.804 300 E CB -0.325 29.340 29.700 -0.059 0.000 0.745 300 E HN 0.462 nan 8.360 nan 0.000 0.458 301 L N 1.094 122.283 121.223 -0.057 0.000 1.943 301 L HA -0.219 4.120 4.340 -0.003 0.000 0.215 301 L C 2.666 179.506 176.870 -0.051 0.000 1.074 301 L CA 1.868 56.681 54.840 -0.045 0.000 0.759 301 L CB -1.363 40.673 42.059 -0.039 0.000 0.888 301 L HN 0.252 nan 8.230 nan 0.000 0.433 302 E N 0.004 120.169 120.200 -0.059 0.000 2.114 302 E HA -0.306 4.043 4.350 -0.003 0.000 0.199 302 E C 2.310 178.868 176.600 -0.070 0.000 1.008 302 E CA 1.706 58.069 56.400 -0.063 0.000 0.810 302 E CB -0.155 29.504 29.700 -0.069 0.000 0.739 302 E HN 0.263 nan 8.360 nan 0.000 0.456 303 L N 0.899 122.072 121.223 -0.084 0.000 2.012 303 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 303 L C 2.405 179.242 176.870 -0.054 0.000 1.073 303 L CA 2.406 57.196 54.840 -0.083 0.000 0.748 303 L CB -0.786 41.206 42.059 -0.113 0.000 0.891 303 L HN 0.245 nan 8.230 nan 0.000 0.431 304 A N -1.211 121.583 122.820 -0.043 0.000 1.969 304 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 304 A C 2.126 179.689 177.584 -0.035 0.000 1.169 304 A CA 1.547 53.567 52.037 -0.028 0.000 0.635 304 A CB -0.543 18.445 19.000 -0.019 0.000 0.810 304 A HN 0.605 nan 8.150 nan 0.000 0.445 305 E N 0.127 120.302 120.200 -0.042 0.000 2.106 305 E HA -0.145 4.204 4.350 -0.003 0.000 0.192 305 E C 1.659 178.224 176.600 -0.059 0.000 0.984 305 E CA 1.035 57.409 56.400 -0.043 0.000 0.806 305 E CB -0.133 29.543 29.700 -0.040 0.000 0.750 305 E HN 0.544 nan 8.360 nan 0.000 0.458 306 N N 0.900 119.557 118.700 -0.071 0.000 2.106 306 N HA -0.110 4.629 4.740 -0.003 0.000 0.188 306 N C 1.678 177.117 175.510 -0.117 0.000 1.029 306 N CA 0.804 53.793 53.050 -0.102 0.000 0.848 306 N CB -0.233 38.195 38.487 -0.099 0.000 1.007 306 N HN 0.106 nan 8.380 nan 0.000 0.423 307 R N 1.236 121.689 120.500 -0.078 0.000 2.112 307 R HA -0.149 4.189 4.340 -0.003 0.000 0.242 307 R C 1.979 178.238 176.300 -0.069 0.000 1.137 307 R CA 1.500 57.563 56.100 -0.062 0.000 0.944 307 R CB -0.267 30.018 30.300 -0.025 0.000 0.857 307 R HN 0.462 nan 8.270 nan 0.000 0.435 308 E N 0.226 120.393 120.200 -0.055 0.000 2.058 308 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 308 E C 2.087 178.652 176.600 -0.059 0.000 0.997 308 E CA 1.345 57.719 56.400 -0.043 0.000 0.801 308 E CB -0.199 29.483 29.700 -0.030 0.000 0.746 308 E HN 0.369 nan 8.360 nan 0.000 0.450 309 I N 0.927 121.440 120.570 -0.095 0.000 2.286 309 I HA -0.282 3.886 4.170 -0.003 0.000 0.248 309 I C 2.221 178.197 176.117 -0.234 0.000 1.115 309 I CA 1.017 62.248 61.300 -0.115 0.000 1.392 309 I CB -0.148 37.771 38.000 -0.135 0.000 1.065 309 I HN 0.103 nan 8.210 nan 0.000 0.418 310 L N 0.118 121.126 121.223 -0.357 0.000 2.313 310 L HA -0.113 4.226 4.340 -0.003 0.000 0.214 310 L C 2.401 179.207 176.870 -0.106 0.000 1.119 310 L CA 0.883 55.444 54.840 -0.465 0.000 0.809 310 L CB -0.480 41.355 42.059 -0.375 0.000 0.933 310 L HN 0.152 nan 8.230 nan 0.000 0.449 311 K N 0.094 120.468 120.400 -0.044 0.000 2.057 311 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 311 K C 0.627 177.269 176.600 0.070 0.000 1.050 311 K CA 0.753 57.054 56.287 0.024 0.000 0.935 311 K CB -0.037 32.472 32.500 0.015 0.000 0.715 311 K HN 0.131 nan 8.250 nan 0.000 0.439 312 E N 1.211 121.457 120.200 0.077 0.000 2.392 312 E HA 0.084 4.432 4.350 -0.003 0.000 0.259 312 E C -2.350 174.364 176.600 0.190 0.000 1.108 312 E CA -2.034 54.432 56.400 0.111 0.000 0.916 312 E CB 0.179 29.931 29.700 0.087 0.000 0.989 312 E HN 0.017 nan 8.360 nan 0.000 0.432 313 P HA -0.002 nan 4.420 nan 0.000 0.272 313 P C -0.614 176.740 177.300 0.089 0.000 1.230 313 P CA -0.239 62.932 63.100 0.118 0.000 0.788 313 P CB 0.458 32.205 31.700 0.078 0.000 0.949 314 V N 2.612 122.486 119.914 -0.068 0.000 2.450 314 V HA -0.049 4.069 4.120 -0.003 0.000 0.281 314 V C 0.974 176.998 176.094 -0.117 0.000 1.019 314 V CA 0.190 62.344 62.300 -0.242 0.000 1.062 314 V CB -1.287 30.252 31.823 -0.473 0.000 0.979 314 V HN 0.578 nan 8.190 nan 0.000 0.477 315 H N 4.039 123.031 119.070 -0.130 0.000 2.848 315 H HA 0.465 5.019 4.556 -0.003 0.000 0.317 315 H C 1.026 176.260 175.328 -0.156 0.000 1.046 315 H CA 0.682 56.664 56.048 -0.110 0.000 1.470 315 H CB 0.662 30.412 29.762 -0.021 0.000 1.483 315 H HN 0.870 nan 8.280 nan 0.000 0.548 316 G N 3.023 111.533 108.800 -0.484 0.000 2.238 316 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 316 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 316 G C -0.177 174.505 174.900 -0.363 0.000 0.996 316 G CA 0.036 44.887 45.100 -0.416 0.000 0.632 316 G HN 0.784 nan 8.290 nan 0.000 0.503 317 V N 1.513 121.125 119.914 -0.504 0.000 2.407 317 V HA 0.812 4.930 4.120 -0.003 0.000 0.278 317 V C -0.644 175.095 176.094 -0.591 0.000 1.037 317 V CA -0.733 61.339 62.300 -0.380 0.000 0.900 317 V CB 0.774 32.450 31.823 -0.245 0.000 0.983 317 V HN 0.296 nan 8.190 nan 0.000 0.459 318 Y N 4.596 124.906 120.300 0.017 0.000 2.553 318 Y HA 0.383 4.931 4.550 -0.003 0.000 0.347 318 Y C -0.565 175.371 175.900 0.059 0.000 1.019 318 Y CA -0.922 57.219 58.100 0.069 0.000 1.032 318 Y CB 1.677 40.169 38.460 0.053 0.000 1.284 318 Y HN 0.669 nan 8.280 nan 0.000 0.466 319 Y N 2.821 123.222 120.300 0.169 0.000 2.544 319 Y HA 0.124 4.672 4.550 -0.003 0.000 0.330 319 Y C -0.235 175.669 175.900 0.007 0.000 1.136 319 Y CA -0.212 57.885 58.100 -0.005 0.000 1.417 319 Y CB 0.369 38.851 38.460 0.036 0.000 1.229 319 Y HN 0.522 nan 8.280 nan 0.000 0.532 320 D N 8.870 128.854 120.400 -0.692 0.000 2.427 320 D HA 0.283 4.922 4.640 -0.003 0.000 0.226 320 D C -2.135 173.600 176.300 -0.941 0.000 1.076 320 D CA -2.662 50.990 54.000 -0.580 0.000 0.849 320 D CB 1.848 42.458 40.800 -0.317 0.000 1.052 320 D HN 0.322 nan 8.370 nan 0.000 0.515 321 P HA -0.166 nan 4.420 nan 0.000 0.218 321 P C 1.338 178.504 177.300 -0.223 0.000 1.146 321 P CA 1.152 64.027 63.100 -0.376 0.000 0.813 321 P CB 0.215 31.897 31.700 -0.030 0.000 0.778 322 S N -1.523 114.051 115.700 -0.209 0.000 2.371 322 S HA -0.048 4.420 4.470 -0.003 0.000 0.224 322 S C 1.026 175.540 174.600 -0.144 0.000 1.029 322 S CA 0.591 58.709 58.200 -0.137 0.000 0.978 322 S CB -0.748 62.385 63.200 -0.112 0.000 0.833 322 S HN 0.066 nan 8.310 nan 0.000 0.466 323 K N 1.974 122.253 120.400 -0.202 0.000 2.202 323 K HA 0.223 4.541 4.320 -0.003 0.000 0.264 323 K C -0.714 175.782 176.600 -0.175 0.000 1.010 323 K CA -0.338 55.845 56.287 -0.174 0.000 0.940 323 K CB 0.268 32.657 32.500 -0.184 0.000 0.983 323 K HN 0.330 nan 8.250 nan 0.000 0.475 324 D N 2.191 122.513 120.400 -0.130 0.000 2.350 324 D HA 0.087 4.725 4.640 -0.003 0.000 0.249 324 D C 0.207 176.392 176.300 -0.192 0.000 1.119 324 D CA -0.015 53.911 54.000 -0.124 0.000 0.886 324 D CB 0.839 41.582 40.800 -0.096 0.000 1.195 324 D HN 0.191 nan 8.370 nan 0.000 0.437 325 L N 2.262 123.356 121.223 -0.215 0.000 2.439 325 L HA 0.284 4.622 4.340 -0.003 0.000 0.269 325 L C 0.242 176.876 176.870 -0.394 0.000 1.179 325 L CA -0.318 54.320 54.840 -0.336 0.000 0.828 325 L CB 0.584 42.432 42.059 -0.352 0.000 1.106 325 L HN 0.327 nan 8.230 nan 0.000 0.467 326 I N 1.983 122.214 120.570 -0.565 0.000 2.607 326 I HA 0.664 4.832 4.170 -0.003 0.000 0.290 326 I C -0.918 174.748 176.117 -0.752 0.000 1.129 326 I CA -0.311 60.603 61.300 -0.643 0.000 1.042 326 I CB 1.837 39.467 38.000 -0.617 0.000 1.242 326 I HN 0.517 nan 8.210 nan 0.000 0.421 327 A N 5.656 128.092 122.820 -0.639 0.000 2.318 327 A HA 0.775 5.093 4.320 -0.003 0.000 0.317 327 A C -0.754 176.717 177.584 -0.188 0.000 1.159 327 A CA -0.501 51.243 52.037 -0.489 0.000 0.799 327 A CB 0.735 19.200 19.000 -0.891 0.000 1.194 327 A HN 0.774 nan 8.150 nan 0.000 0.479 328 E N 1.898 122.108 120.200 0.016 0.000 2.183 328 E HA 0.658 5.006 4.350 -0.003 0.000 0.271 328 E C -1.270 175.423 176.600 0.155 0.000 0.919 328 E CA -0.382 56.087 56.400 0.116 0.000 0.781 328 E CB 1.268 31.078 29.700 0.185 0.000 1.140 328 E HN 0.639 nan 8.360 nan 0.000 0.402 329 I N 3.234 123.908 120.570 0.172 0.000 2.545 329 I HA 0.286 4.454 4.170 -0.003 0.000 0.292 329 I C -0.891 175.366 176.117 0.232 0.000 1.040 329 I CA -0.947 60.495 61.300 0.237 0.000 1.068 329 I CB 1.972 40.115 38.000 0.238 0.000 1.251 329 I HN 0.419 nan 8.210 nan 0.000 0.424 330 Q N 4.439 124.384 119.800 0.242 0.000 2.353 330 Q HA 0.394 4.732 4.340 -0.003 0.000 0.268 330 Q C -0.733 175.327 176.000 0.100 0.000 1.045 330 Q CA -0.798 55.098 55.803 0.154 0.000 0.811 330 Q CB 2.549 31.328 28.738 0.068 0.000 1.305 330 Q HN 0.337 nan 8.270 nan 0.000 0.447 331 K N 1.956 122.279 120.400 -0.129 0.000 2.316 331 K HA 0.087 4.406 4.320 -0.003 0.000 0.289 331 K C -0.085 176.244 176.600 -0.452 0.000 1.070 331 K CA -0.042 55.817 56.287 -0.713 0.000 0.928 331 K CB 0.631 32.696 32.500 -0.725 0.000 1.039 331 K HN 0.549 nan 8.250 nan 0.000 0.480 332 Q N 2.472 121.991 119.800 -0.469 0.000 2.280 332 Q HA 0.132 4.470 4.340 -0.003 0.000 0.201 332 Q C 0.443 176.288 176.000 -0.259 0.000 0.890 332 Q CA 0.341 55.986 55.803 -0.263 0.000 0.947 332 Q CB 0.841 29.486 28.738 -0.155 0.000 1.081 332 Q HN 1.004 nan 8.270 nan 0.000 0.502 333 G N 1.674 110.259 108.800 -0.358 0.000 2.755 333 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.686 333 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.686 333 G C -0.422 174.360 174.900 -0.196 0.000 1.427 333 G CA -0.182 44.769 45.100 -0.248 0.000 0.873 333 G HN 0.348 nan 8.290 nan 0.000 0.580 334 Q N -1.538 118.187 119.800 -0.125 0.000 2.478 334 Q HA -0.093 4.245 4.340 -0.003 0.000 0.286 334 Q C 1.571 177.541 176.000 -0.050 0.000 1.299 334 Q CA 1.929 57.689 55.803 -0.071 0.000 0.826 334 Q CB -1.790 26.911 28.738 -0.061 0.000 1.199 334 Q HN 2.878 nan 8.270 nan 0.000 0.451 335 G N -0.598 108.185 108.800 -0.028 0.000 2.168 335 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.257 335 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.257 335 G C -0.095 174.869 174.900 0.107 0.000 0.997 335 G CA 0.581 45.745 45.100 0.106 0.000 0.708 335 G HN 0.317 nan 8.290 nan 0.000 0.520 336 Q N -1.106 118.616 119.800 -0.131 0.000 2.307 336 Q HA 0.616 4.955 4.340 -0.003 0.000 0.262 336 Q C -0.751 175.062 176.000 -0.312 0.000 0.961 336 Q CA -0.264 55.492 55.803 -0.079 0.000 0.882 336 Q CB 1.370 30.055 28.738 -0.087 0.000 1.264 336 Q HN 0.427 nan 8.270 nan 0.000 0.446 337 W N 1.039 122.422 121.300 0.138 0.000 2.839 337 W HA 0.375 5.034 4.660 -0.003 0.000 0.334 337 W C 0.016 176.647 176.519 0.188 0.000 1.064 337 W CA -0.599 56.850 57.345 0.173 0.000 1.236 337 W CB 1.598 31.203 29.460 0.241 0.000 1.405 337 W HN 0.425 nan 8.180 nan 0.000 0.478 338 T N -0.007 114.728 114.554 0.302 0.000 2.925 338 T HA 0.833 5.181 4.350 -0.003 0.000 0.285 338 T C -1.026 173.799 174.700 0.209 0.000 1.021 338 T CA -0.584 61.611 62.100 0.158 0.000 1.042 338 T CB 1.647 70.540 68.868 0.043 0.000 1.037 338 T HN 0.462 nan 8.240 nan 0.000 0.481 339 Y N -0.877 119.423 120.300 -0.001 0.000 2.609 339 Y HA 0.766 5.314 4.550 -0.003 0.000 0.336 339 Y C -1.619 174.214 175.900 -0.110 0.000 1.129 339 Y CA -1.446 56.638 58.100 -0.027 0.000 1.040 339 Y CB 1.485 39.979 38.460 0.058 0.000 1.310 339 Y HN 0.611 nan 8.280 nan 0.000 0.460 340 Q N 2.508 122.366 119.800 0.096 0.000 2.305 340 Q HA 0.639 4.977 4.340 -0.003 0.000 0.271 340 Q C -1.542 174.562 176.000 0.175 0.000 1.046 340 Q CA -0.478 55.358 55.803 0.055 0.000 0.798 340 Q CB 3.150 31.858 28.738 -0.051 0.000 1.286 340 Q HN 0.758 nan 8.270 nan 0.000 0.435 341 I N 3.520 124.191 120.570 0.168 0.000 2.412 341 I HA 0.648 4.816 4.170 -0.003 0.000 0.296 341 I C -0.905 175.246 176.117 0.057 0.000 0.987 341 I CA -0.946 60.360 61.300 0.010 0.000 1.180 341 I CB 0.806 38.844 38.000 0.064 0.000 1.340 341 I HN 0.669 nan 8.210 nan 0.000 0.455 342 Y N 2.711 122.930 120.300 -0.136 0.000 2.713 342 Y HA 0.408 4.956 4.550 -0.003 0.000 0.335 342 Y C -0.445 175.359 175.900 -0.159 0.000 1.222 342 Y CA -0.932 57.090 58.100 -0.130 0.000 1.061 342 Y CB 0.799 39.230 38.460 -0.048 0.000 1.314 342 Y HN 0.471 nan 8.280 nan 0.000 0.453 343 Q N -0.365 119.450 119.800 0.025 0.000 2.581 343 Q HA 0.207 4.545 4.340 -0.003 0.000 0.222 343 Q C -0.540 175.541 176.000 0.136 0.000 0.904 343 Q CA 0.027 55.798 55.803 -0.054 0.000 0.923 343 Q CB 0.801 29.451 28.738 -0.146 0.000 1.117 343 Q HN 0.552 nan 8.270 nan 0.000 0.618 344 E N 2.485 122.781 120.200 0.161 0.000 2.200 344 E HA 0.271 4.620 4.350 -0.003 0.000 0.283 344 E C -2.438 174.268 176.600 0.176 0.000 1.015 344 E CA -2.332 54.150 56.400 0.137 0.000 0.819 344 E CB 0.949 30.666 29.700 0.028 0.000 1.081 344 E HN -0.018 nan 8.360 nan 0.000 0.397 345 P HA -0.133 nan 4.420 nan 0.000 0.257 345 P C -0.414 176.879 177.300 -0.013 0.000 1.162 345 P CA 0.473 63.562 63.100 -0.018 0.000 0.762 345 P CB -0.071 31.627 31.700 -0.004 0.000 0.753 346 F N 1.105 120.602 119.950 -0.756 0.000 3.043 346 F HA -0.231 4.294 4.527 -0.003 0.000 0.290 346 F C 0.409 176.027 175.800 -0.302 0.000 0.844 346 F CA 0.716 58.480 58.000 -0.393 0.000 1.184 346 F CB -2.406 36.486 39.000 -0.180 0.000 1.246 346 F HN 0.368 nan 8.300 nan 0.000 0.536 347 K N 0.690 121.022 120.400 -0.114 0.000 2.624 347 K HA 0.306 4.624 4.320 -0.003 0.000 0.200 347 K C -0.195 176.383 176.600 -0.036 0.000 1.036 347 K CA -0.648 55.580 56.287 -0.099 0.000 1.029 347 K CB 0.700 33.155 32.500 -0.075 0.000 1.317 347 K HN -0.062 nan 8.250 nan 0.000 0.555 348 N N 3.041 121.703 118.700 -0.064 0.000 2.420 348 N HA 0.072 4.810 4.740 -0.003 0.000 0.262 348 N C 0.983 176.514 175.510 0.036 0.000 1.144 348 N CA 0.018 53.090 53.050 0.036 0.000 0.952 348 N CB 0.901 39.410 38.487 0.037 0.000 1.081 348 N HN 0.385 nan 8.380 nan 0.000 0.480 349 L N 1.192 122.471 121.223 0.094 0.000 2.156 349 L HA 0.031 4.370 4.340 -0.003 0.000 0.208 349 L C 0.961 177.998 176.870 0.279 0.000 1.095 349 L CA 0.977 55.920 54.840 0.171 0.000 0.770 349 L CB -0.040 42.100 42.059 0.134 0.000 0.914 349 L HN 0.483 nan 8.230 nan 0.000 0.439 350 K N -0.505 120.045 120.400 0.250 0.000 2.562 350 K HA 0.350 4.668 4.320 -0.003 0.000 0.267 350 K C -1.117 175.557 176.600 0.123 0.000 0.938 350 K CA -0.494 55.926 56.287 0.222 0.000 0.840 350 K CB 1.907 34.600 32.500 0.322 0.000 1.390 350 K HN -0.065 nan 8.250 nan 0.000 0.428 351 T N -0.554 114.007 114.554 0.012 0.000 2.906 351 T HA 0.922 5.271 4.350 -0.003 0.000 0.295 351 T C -0.049 174.404 174.700 -0.411 0.000 1.075 351 T CA -0.282 61.702 62.100 -0.194 0.000 1.005 351 T CB 1.979 70.791 68.868 -0.093 0.000 1.136 351 T HN 0.788 nan 8.240 nan 0.000 0.498 352 G N 0.316 108.561 108.800 -0.925 0.000 2.570 352 G HA2 0.627 4.585 3.960 -0.003 0.000 0.310 352 G HA3 0.627 4.585 3.960 -0.003 0.000 0.310 352 G C -1.974 172.528 174.900 -0.663 0.000 1.266 352 G CA -0.835 43.759 45.100 -0.844 0.000 0.825 352 G HN 0.897 nan 8.290 nan 0.000 0.483 353 K N -1.589 118.731 120.400 -0.134 0.000 2.533 353 K HA 0.684 5.002 4.320 -0.003 0.000 0.272 353 K C -2.389 174.484 176.600 0.454 0.000 0.985 353 K CA -0.943 55.450 56.287 0.177 0.000 0.876 353 K CB 2.649 35.213 32.500 0.106 0.000 1.452 353 K HN 0.709 nan 8.250 nan 0.000 0.439 354 Y N 0.910 121.394 120.300 0.308 0.000 2.441 354 Y HA 0.584 5.132 4.550 -0.003 0.000 0.334 354 Y C -1.442 174.633 175.900 0.291 0.000 1.061 354 Y CA -0.353 57.915 58.100 0.280 0.000 1.032 354 Y CB 1.915 40.529 38.460 0.257 0.000 1.266 354 Y HN 0.806 nan 8.280 nan 0.000 0.441 363 N N 0.493 119.149 118.700 -0.073 0.000 2.453 363 N HA 0.568 5.306 4.740 -0.003 0.000 0.290 363 N C 0.046 175.541 175.510 -0.025 0.000 1.250 363 N CA -0.561 52.452 53.050 -0.063 0.000 0.815 363 N CB 1.107 39.518 38.487 -0.125 0.000 1.381 363 N HN -0.247 nan 8.380 nan 0.000 0.510 364 D N -0.292 120.134 120.400 0.044 0.000 2.104 364 D HA -0.109 4.529 4.640 -0.003 0.000 0.194 364 D C 1.638 177.998 176.300 0.100 0.000 0.994 364 D CA 1.174 55.292 54.000 0.197 0.000 0.830 364 D CB -0.162 40.759 40.800 0.201 0.000 0.959 364 D HN 0.364 nan 8.370 nan 0.000 0.452 365 V N 0.529 120.439 119.914 -0.007 0.000 2.407 365 V HA -0.155 3.963 4.120 -0.003 0.000 0.245 365 V C 2.376 178.377 176.094 -0.155 0.000 1.041 365 V CA 1.294 63.608 62.300 0.024 0.000 1.040 365 V CB -0.383 31.488 31.823 0.079 0.000 0.671 365 V HN 0.163 nan 8.190 nan 0.000 0.455 366 K N 0.021 120.119 120.400 -0.503 0.000 2.063 366 K HA -0.274 4.044 4.320 -0.003 0.000 0.208 366 K C 2.239 178.644 176.600 -0.325 0.000 1.048 366 K CA 1.955 57.760 56.287 -0.803 0.000 0.928 366 K CB -0.112 31.770 32.500 -1.030 0.000 0.713 366 K HN 0.508 nan 8.250 nan 0.000 0.442 367 Q N 0.263 119.940 119.800 -0.205 0.000 2.016 367 Q HA -0.161 4.177 4.340 -0.003 0.000 0.200 367 Q C 2.139 177.835 176.000 -0.507 0.000 0.978 367 Q CA 1.423 57.126 55.803 -0.166 0.000 0.833 367 Q CB -0.170 28.594 28.738 0.044 0.000 0.895 367 Q HN 0.236 nan 8.270 nan 0.000 0.427 368 L N 0.789 121.624 121.223 -0.647 0.000 2.043 368 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 368 L C 2.442 179.157 176.870 -0.259 0.000 1.075 368 L CA 2.544 56.977 54.840 -0.678 0.000 0.752 368 L CB -1.048 40.808 42.059 -0.338 0.000 0.891 368 L HN 0.435 nan 8.230 nan 0.000 0.432 369 T N -4.057 110.497 114.554 0.000 0.000 2.857 369 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 369 T C 1.696 176.227 174.700 -0.281 0.000 1.048 369 T CA 1.261 63.440 62.100 0.132 0.000 1.139 369 T CB -0.530 68.447 68.868 0.181 0.000 0.874 369 T HN 0.495 nan 8.240 nan 0.000 0.455 370 E N 1.608 121.571 120.200 -0.396 0.000 2.051 370 E HA -0.011 4.337 4.350 -0.003 0.000 0.192 370 E C 2.676 178.806 176.600 -0.784 0.000 0.991 370 E CA 1.094 57.128 56.400 -0.611 0.000 0.799 370 E CB -0.442 29.126 29.700 -0.220 0.000 0.748 370 E HN 0.683 nan 8.360 nan 0.000 0.449 371 A N 0.954 123.273 122.820 -0.834 0.000 1.865 371 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 371 A C 2.539 179.795 177.584 -0.548 0.000 1.191 371 A CA 1.514 53.067 52.037 -0.805 0.000 0.623 371 A CB -0.892 17.745 19.000 -0.605 0.000 0.826 371 A HN 0.137 nan 8.150 nan 0.000 0.444 372 V N -0.158 119.461 119.914 -0.493 0.000 2.332 372 V HA -0.356 3.763 4.120 -0.003 0.000 0.248 372 V C 2.684 178.571 176.094 -0.345 0.000 1.055 372 V CA 2.438 64.395 62.300 -0.571 0.000 1.038 372 V CB -0.929 30.564 31.823 -0.549 0.000 0.651 372 V HN 0.658 nan 8.190 nan 0.000 0.450 373 Q N -0.385 119.149 119.800 -0.444 0.000 2.046 373 Q HA -0.231 4.108 4.340 -0.003 0.000 0.200 373 Q C 2.403 178.339 176.000 -0.107 0.000 0.975 373 Q CA 1.861 57.418 55.803 -0.411 0.000 0.836 373 Q CB -0.247 27.719 28.738 -1.287 0.000 0.896 373 Q HN 0.589 nan 8.270 nan 0.000 0.428 374 K N 0.935 121.228 120.400 -0.178 0.000 2.001 374 K HA -0.203 4.116 4.320 -0.003 0.000 0.214 374 K C 1.950 178.468 176.600 -0.137 0.000 1.050 374 K CA 1.567 57.833 56.287 -0.035 0.000 0.934 374 K CB -0.197 32.212 32.500 -0.153 0.000 0.718 374 K HN 0.144 nan 8.250 nan 0.000 0.443 375 I N 0.828 121.234 120.570 -0.273 0.000 2.208 375 I HA -0.276 3.893 4.170 -0.003 0.000 0.245 375 I C 2.215 178.282 176.117 -0.083 0.000 1.097 375 I CA 1.518 62.630 61.300 -0.313 0.000 1.363 375 I CB -0.436 37.367 38.000 -0.329 0.000 1.051 375 I HN 0.305 nan 8.210 nan 0.000 0.413 376 T N -0.109 114.480 114.554 0.058 0.000 2.674 376 T HA -0.166 4.182 4.350 -0.003 0.000 0.265 376 T C 1.931 176.512 174.700 -0.199 0.000 1.039 376 T CA 2.036 64.097 62.100 -0.064 0.000 1.150 376 T CB -0.500 68.252 68.868 -0.193 0.000 0.864 376 T HN 0.351 nan 8.240 nan 0.000 0.427 377 T N 2.418 116.975 114.554 0.005 0.000 2.624 377 T HA -0.179 4.169 4.350 -0.003 0.000 0.268 377 T C 1.936 176.648 174.700 0.021 0.000 1.041 377 T CA 1.600 63.788 62.100 0.147 0.000 1.159 377 T CB -0.423 68.670 68.868 0.375 0.000 0.863 377 T HN 0.563 nan 8.240 nan 0.000 0.434 378 E N 0.642 120.793 120.200 -0.082 0.000 2.077 378 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 378 E C 2.518 178.990 176.600 -0.214 0.000 0.989 378 E CA 1.177 57.440 56.400 -0.228 0.000 0.800 378 E CB -0.253 29.087 29.700 -0.599 0.000 0.746 378 E HN 0.349 nan 8.360 nan 0.000 0.452 379 S N 0.550 116.148 115.700 -0.171 0.000 2.382 379 S HA -0.145 4.323 4.470 -0.003 0.000 0.228 379 S C 1.980 176.450 174.600 -0.218 0.000 1.027 379 S CA 0.843 59.008 58.200 -0.057 0.000 0.991 379 S CB -0.153 63.061 63.200 0.023 0.000 0.823 379 S HN 0.164 nan 8.310 nan 0.000 0.469 380 I N 0.701 121.052 120.570 -0.365 0.000 2.202 380 I HA -0.110 4.059 4.170 -0.003 0.000 0.242 380 I C 2.265 178.124 176.117 -0.429 0.000 1.091 380 I CA 0.854 61.824 61.300 -0.550 0.000 1.368 380 I CB -0.395 37.132 38.000 -0.788 0.000 1.058 380 I HN 0.159 nan 8.210 nan 0.000 0.410 381 V N 1.077 120.810 119.914 -0.301 0.000 2.392 381 V HA -0.276 3.842 4.120 -0.003 0.000 0.249 381 V C 2.182 178.192 176.094 -0.139 0.000 1.059 381 V CA 1.947 64.167 62.300 -0.134 0.000 1.051 381 V CB -0.375 31.500 31.823 0.086 0.000 0.658 381 V HN 0.353 nan 8.190 nan 0.000 0.455 382 I N -2.240 118.073 120.570 -0.428 0.000 2.494 382 I HA -0.075 4.094 4.170 -0.003 0.000 0.250 382 I C 1.912 177.384 176.117 -1.075 0.000 1.112 382 I CA 1.108 61.925 61.300 -0.805 0.000 1.438 382 I CB -0.084 37.058 38.000 -1.430 0.000 1.111 382 I HN 0.369 nan 8.210 nan 0.000 0.431 383 W N -0.081 120.792 121.300 -0.712 0.000 2.741 383 W HA 0.389 5.047 4.660 -0.003 0.000 0.317 383 W C 1.470 177.351 176.519 -1.062 0.000 1.029 383 W CA 0.555 57.299 57.345 -1.002 0.000 1.511 383 W CB -0.190 28.681 29.460 -0.982 0.000 1.025 383 W HN 0.264 nan 8.180 nan 0.000 0.554 384 G N 1.885 110.168 108.800 -0.862 0.000 2.155 384 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.257 384 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.257 384 G C 0.240 175.076 174.900 -0.106 0.000 0.983 384 G CA 0.559 45.439 45.100 -0.367 0.000 0.676 384 G HN 0.174 nan 8.290 nan 0.000 0.528 385 K N 0.162 120.467 120.400 -0.158 0.000 2.435 385 K HA 0.625 4.943 4.320 -0.003 0.000 0.251 385 K C 0.156 176.646 176.600 -0.184 0.000 0.954 385 K CA -0.142 56.114 56.287 -0.052 0.000 0.820 385 K CB 1.955 34.509 32.500 0.090 0.000 1.292 385 K HN 0.319 nan 8.250 nan 0.000 0.436 386 T N -0.785 113.668 114.554 -0.168 0.000 2.928 386 T HA 0.517 4.866 4.350 -0.003 0.000 0.284 386 T C -2.453 172.150 174.700 -0.162 0.000 1.008 386 T CA -1.835 60.140 62.100 -0.208 0.000 1.057 386 T CB 1.313 70.050 68.868 -0.217 0.000 1.018 386 T HN 0.245 nan 8.240 nan 0.000 0.493 387 P HA 0.367 nan 4.420 nan 0.000 0.287 387 P C -0.971 176.086 177.300 -0.405 0.000 1.270 387 P CA -0.917 61.938 63.100 -0.410 0.000 0.844 387 P CB 0.835 32.152 31.700 -0.639 0.000 1.068 388 K N 2.502 122.715 120.400 -0.312 0.000 2.378 388 K HA 0.223 4.541 4.320 -0.003 0.000 0.288 388 K C -0.917 175.518 176.600 -0.275 0.000 1.057 388 K CA -0.164 56.005 56.287 -0.197 0.000 0.971 388 K CB -0.395 32.017 32.500 -0.145 0.000 0.975 388 K HN 0.209 nan 8.250 nan 0.000 0.475 389 F N 3.565 123.444 119.950 -0.118 0.000 2.396 389 F HA 0.235 4.760 4.527 -0.003 0.000 0.343 389 F C 0.575 176.271 175.800 -0.174 0.000 1.104 389 F CA -0.305 57.612 58.000 -0.137 0.000 1.161 389 F CB 1.276 40.198 39.000 -0.130 0.000 1.146 389 F HN 0.317 nan 8.300 nan 0.000 0.522 390 K N 4.851 125.262 120.400 0.018 0.000 2.257 390 K HA 0.383 4.702 4.320 -0.003 0.000 0.270 390 K C -0.965 175.617 176.600 -0.030 0.000 1.098 390 K CA -0.166 56.111 56.287 -0.017 0.000 0.943 390 K CB 0.508 33.033 32.500 0.041 0.000 1.316 390 K HN 0.499 nan 8.250 nan 0.000 0.447 391 L N 5.438 126.552 121.223 -0.181 0.000 2.276 391 L HA 0.295 4.634 4.340 -0.003 0.000 0.286 391 L C -1.836 175.008 176.870 -0.043 0.000 1.061 391 L CA -2.063 52.636 54.840 -0.236 0.000 0.807 391 L CB 1.053 42.714 42.059 -0.663 0.000 1.177 391 L HN 0.354 nan 8.230 nan 0.000 0.429 392 P HA 0.271 nan 4.420 nan 0.000 0.238 392 P C -0.610 176.775 177.300 0.141 0.000 1.794 392 P CA 0.263 63.432 63.100 0.114 0.000 1.088 392 P CB 0.542 32.338 31.700 0.160 0.000 1.923 393 I N -0.723 119.940 120.570 0.154 0.000 2.836 393 I HA 0.163 4.331 4.170 -0.003 0.000 0.298 393 I C -1.217 174.976 176.117 0.127 0.000 1.600 393 I CA -0.896 60.501 61.300 0.162 0.000 0.972 393 I CB 2.505 40.618 38.000 0.190 0.000 1.385 393 I HN -0.057 nan 8.210 nan 0.000 0.520 394 Q N 4.830 124.663 119.800 0.055 0.000 2.313 394 Q HA 0.084 4.422 4.340 -0.003 0.000 0.266 394 Q C 0.778 176.586 176.000 -0.320 0.000 0.989 394 Q CA 0.189 55.959 55.803 -0.055 0.000 0.890 394 Q CB 1.397 30.141 28.738 0.010 0.000 1.200 394 Q HN 0.634 nan 8.270 nan 0.000 0.396 395 K N 3.354 123.359 120.400 -0.658 0.000 2.059 395 K HA -0.279 4.040 4.320 -0.003 0.000 0.212 395 K C 0.991 177.246 176.600 -0.574 0.000 1.050 395 K CA 2.380 57.884 56.287 -1.305 0.000 0.927 395 K CB 0.226 32.294 32.500 -0.721 0.000 0.714 395 K HN 0.605 nan 8.250 nan 0.000 0.447 396 E N -0.453 119.637 120.200 -0.184 0.000 2.112 396 E HA -0.062 4.286 4.350 -0.003 0.000 0.190 396 E C 1.920 178.572 176.600 0.087 0.000 0.979 396 E CA 1.535 57.960 56.400 0.042 0.000 0.814 396 E CB -0.086 29.697 29.700 0.138 0.000 0.762 396 E HN 0.338 nan 8.360 nan 0.000 0.460 397 T N 0.665 115.286 114.554 0.111 0.000 2.643 397 T HA -0.199 4.149 4.350 -0.003 0.000 0.264 397 T C 1.347 176.238 174.700 0.318 0.000 1.045 397 T CA 1.220 63.487 62.100 0.278 0.000 1.155 397 T CB -0.524 68.494 68.868 0.250 0.000 0.863 397 T HN 0.403 nan 8.240 nan 0.000 0.420 398 W N 2.073 123.371 121.300 -0.004 0.000 2.317 398 W HA -0.225 4.434 4.660 -0.003 0.000 0.318 398 W C 2.239 178.752 176.519 -0.009 0.000 1.227 398 W CA 1.981 59.309 57.345 -0.029 0.000 1.269 398 W CB -0.290 29.084 29.460 -0.143 0.000 1.155 398 W HN 0.260 nan 8.180 nan 0.000 0.484 399 E N -0.001 120.136 120.200 -0.104 0.000 2.153 399 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 399 E C 2.091 178.495 176.600 -0.327 0.000 0.988 399 E CA 2.444 58.646 56.400 -0.329 0.000 0.811 399 E CB -0.598 28.594 29.700 -0.847 0.000 0.746 399 E HN 0.068 nan 8.360 nan 0.000 0.466 400 T N -1.142 113.304 114.554 -0.181 0.000 2.788 400 T HA -0.132 4.216 4.350 -0.003 0.000 0.268 400 T C 0.998 175.306 174.700 -0.652 0.000 1.044 400 T CA 1.618 63.502 62.100 -0.361 0.000 1.139 400 T CB -0.290 68.252 68.868 -0.545 0.000 0.867 400 T HN 0.378 nan 8.240 nan 0.000 0.454 401 W N -0.011 121.166 121.300 -0.205 0.000 2.901 401 W HA 0.278 4.936 4.660 -0.003 0.000 0.281 401 W C 2.070 178.320 176.519 -0.448 0.000 1.167 401 W CA -1.187 56.008 57.345 -0.252 0.000 1.506 401 W CB -0.107 29.321 29.460 -0.052 0.000 0.985 401 W HN 0.280 nan 8.180 nan 0.000 0.590 402 W N 1.638 122.542 121.300 -0.659 0.000 2.342 402 W HA -0.205 4.453 4.660 -0.003 0.000 0.297 402 W C 1.537 177.771 176.519 -0.474 0.000 1.213 402 W CA 2.249 59.019 57.345 -0.958 0.000 1.251 402 W CB -1.915 26.379 29.460 -1.943 0.000 1.136 402 W HN -0.072 nan 8.180 nan 0.000 0.526 403 T N -0.850 112.771 114.554 -1.555 0.000 2.929 403 T HA -0.213 4.135 4.350 -0.003 0.000 0.271 403 T C 1.464 175.807 174.700 -0.596 0.000 1.085 403 T CA 1.694 63.005 62.100 -1.315 0.000 1.125 403 T CB -0.479 67.572 68.868 -1.363 0.000 0.874 403 T HN 0.103 nan 8.240 nan 0.000 0.494 404 E N 1.107 120.954 120.200 -0.590 0.000 2.153 404 E HA -0.076 4.272 4.350 -0.003 0.000 0.194 404 E C 0.763 176.947 176.600 -0.693 0.000 0.988 404 E CA 1.170 57.171 56.400 -0.666 0.000 0.811 404 E CB -0.256 28.892 29.700 -0.921 0.000 0.746 404 E HN 0.882 nan 8.360 nan 0.000 0.466 405 Y N -2.517 117.751 120.300 -0.053 0.000 2.527 405 Y HA 0.218 4.766 4.550 -0.003 0.000 0.247 405 Y C 0.210 176.087 175.900 -0.039 0.000 1.138 405 Y CA -0.913 57.167 58.100 -0.033 0.000 1.228 405 Y CB -0.182 38.259 38.460 -0.032 0.000 1.252 405 Y HN 0.005 nan 8.280 nan 0.000 0.531 406 W N 3.933 125.150 121.300 -0.140 0.000 2.303 406 W HA 0.101 4.759 4.660 -0.003 0.000 0.318 406 W C 0.014 176.443 176.519 -0.150 0.000 1.362 406 W CA 0.682 57.935 57.345 -0.153 0.000 1.234 406 W CB 0.984 30.356 29.460 -0.146 0.000 1.248 406 W HN 0.183 nan 8.180 nan 0.000 0.546 407 Q N 3.780 123.280 119.800 -0.501 0.000 2.149 407 Q HA 0.193 4.531 4.340 -0.003 0.000 0.221 407 Q C 0.269 176.049 176.000 -0.368 0.000 0.807 407 Q CA -0.044 55.614 55.803 -0.242 0.000 1.000 407 Q CB 1.070 29.839 28.738 0.051 0.000 1.157 407 Q HN 0.448 nan 8.270 nan 0.000 0.487 408 A N 0.555 122.867 122.820 -0.847 0.000 2.279 408 A HA 0.423 4.741 4.320 -0.003 0.000 0.303 408 A C 1.231 178.611 177.584 -0.340 0.000 1.108 408 A CA -0.003 51.508 52.037 -0.876 0.000 0.830 408 A CB 0.600 18.456 19.000 -1.906 0.000 1.106 408 A HN 0.204 nan 8.150 nan 0.000 0.493 409 T N -1.659 112.627 114.554 -0.447 0.000 3.054 409 T HA 0.066 4.415 4.350 -0.003 0.000 0.259 409 T C 0.638 175.395 174.700 0.094 0.000 1.092 409 T CA 0.359 62.409 62.100 -0.084 0.000 1.121 409 T CB -0.305 68.556 68.868 -0.012 0.000 0.912 409 T HN 0.694 nan 8.240 nan 0.000 0.489 410 W N 0.928 122.458 121.300 0.382 0.000 2.492 410 W HA 0.749 5.407 4.660 -0.003 0.000 0.373 410 W C -0.863 175.936 176.519 0.466 0.000 1.323 410 W CA -1.683 55.877 57.345 0.357 0.000 1.406 410 W CB 0.503 30.166 29.460 0.338 0.000 1.398 410 W HN -0.071 nan 8.180 nan 0.000 0.671 411 I N 2.346 123.331 120.570 0.691 0.000 2.534 411 I HA 0.204 4.373 4.170 -0.003 0.000 0.286 411 I C -2.303 173.910 176.117 0.159 0.000 1.094 411 I CA -2.246 59.258 61.300 0.341 0.000 1.055 411 I CB 2.121 40.029 38.000 -0.152 0.000 1.225 411 I HN -0.064 nan 8.210 nan 0.000 0.435 412 P HA 0.197 nan 4.420 nan 0.000 0.276 412 P C -0.623 176.539 177.300 -0.230 0.000 1.244 412 P CA -0.377 62.784 63.100 0.102 0.000 0.801 412 P CB 0.922 32.868 31.700 0.410 0.000 1.006 413 E N 1.006 121.111 120.200 -0.159 0.000 2.414 413 E HA 0.091 4.439 4.350 -0.003 0.000 0.263 413 E C -0.524 175.994 176.600 -0.137 0.000 1.000 413 E CA 0.693 56.930 56.400 -0.271 0.000 0.914 413 E CB 0.201 29.820 29.700 -0.135 0.000 0.948 413 E HN 0.430 nan 8.360 nan 0.000 0.444 414 W N 1.441 122.633 121.300 -0.179 0.000 3.033 414 W HA 0.510 5.169 4.660 -0.003 0.000 0.336 414 W C -0.555 175.673 176.519 -0.485 0.000 1.173 414 W CA -1.109 56.023 57.345 -0.356 0.000 1.185 414 W CB 0.211 29.311 29.460 -0.600 0.000 1.425 414 W HN 0.416 nan 8.180 nan 0.000 0.536 415 E N 0.650 120.688 120.200 -0.270 0.000 2.410 415 E HA 0.776 5.124 4.350 -0.003 0.000 0.269 415 E C -1.796 174.412 176.600 -0.655 0.000 0.937 415 E CA -1.092 55.101 56.400 -0.345 0.000 0.793 415 E CB 2.388 32.041 29.700 -0.078 0.000 1.314 415 E HN 0.289 nan 8.360 nan 0.000 0.447 416 F N 0.483 120.444 119.950 0.017 0.000 2.482 416 F HA 0.606 5.132 4.527 -0.003 0.000 0.331 416 F C -0.324 175.485 175.800 0.014 0.000 1.115 416 F CA -0.905 57.079 58.000 -0.027 0.000 0.955 416 F CB 2.172 41.154 39.000 -0.030 0.000 1.136 416 F HN 0.283 nan 8.300 nan 0.000 0.452 417 V N 3.173 123.186 119.914 0.165 0.000 3.078 417 V HA 0.500 4.619 4.120 -0.003 0.000 0.311 417 V C -1.220 174.940 176.094 0.110 0.000 1.138 417 V CA -0.862 61.509 62.300 0.118 0.000 1.007 417 V CB 2.446 34.322 31.823 0.087 0.000 1.045 417 V HN 0.712 nan 8.190 nan 0.000 0.432 418 N N 2.303 121.060 118.700 0.094 0.000 2.434 418 N HA 0.322 5.061 4.740 -0.003 0.000 0.272 418 N C -0.463 175.086 175.510 0.065 0.000 1.040 418 N CA -0.174 52.920 53.050 0.074 0.000 0.956 418 N CB 1.432 39.956 38.487 0.062 0.000 1.108 418 N HN 0.684 nan 8.380 nan 0.000 0.481 419 T N 3.648 118.232 114.554 0.051 0.000 2.779 419 T HA 0.201 4.550 4.350 -0.003 0.000 0.296 419 T C -2.174 172.523 174.700 -0.005 0.000 0.938 419 T CA -0.791 61.329 62.100 0.033 0.000 1.119 419 T CB 0.315 69.196 68.868 0.021 0.000 0.891 419 T HN 0.235 nan 8.240 nan 0.000 0.526 420 P HA 0.184 nan 4.420 nan 0.000 0.270 420 P C -1.784 175.413 177.300 -0.172 0.000 1.242 420 P CA -1.607 61.455 63.100 -0.063 0.000 0.768 420 P CB 0.383 32.071 31.700 -0.021 0.000 0.820 421 P HA -0.104 nan 4.420 nan 0.000 0.225 421 P C 1.307 178.372 177.300 -0.391 0.000 1.148 421 P CA 0.977 63.945 63.100 -0.221 0.000 0.779 421 P CB 0.223 31.828 31.700 -0.158 0.000 0.780 422 L N -0.112 120.777 121.223 -0.556 0.000 2.027 422 L HA -0.111 4.227 4.340 -0.003 0.000 0.206 422 L C 2.778 178.654 176.870 -1.657 0.000 1.074 422 L CA 1.419 55.608 54.840 -1.085 0.000 0.745 422 L CB -1.163 40.203 42.059 -1.155 0.000 0.898 422 L HN -0.079 nan 8.230 nan 0.000 0.433 423 V N -0.447 118.760 119.914 -1.178 0.000 2.490 423 V HA -0.254 3.864 4.120 -0.003 0.000 0.250 423 V C 2.599 178.502 176.094 -0.320 0.000 1.061 423 V CA 1.793 63.676 62.300 -0.695 0.000 1.064 423 V CB -0.521 31.210 31.823 -0.154 0.000 0.670 423 V HN 0.433 nan 8.190 nan 0.000 0.461 424 K N -0.138 120.093 120.400 -0.281 0.000 2.103 424 K HA -0.191 4.127 4.320 -0.003 0.000 0.207 424 K C 2.117 178.620 176.600 -0.160 0.000 1.048 424 K CA 2.264 58.466 56.287 -0.141 0.000 0.930 424 K CB -0.457 31.954 32.500 -0.147 0.000 0.716 424 K HN 0.555 nan 8.250 nan 0.000 0.444 425 L N 0.372 121.398 121.223 -0.328 0.000 2.179 425 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 425 L C 1.940 178.722 176.870 -0.147 0.000 1.096 425 L CA 1.181 55.871 54.840 -0.250 0.000 0.779 425 L CB -0.497 41.373 42.059 -0.315 0.000 0.922 425 L HN 0.232 nan 8.230 nan 0.000 0.443 426 W N -1.035 120.063 121.300 -0.337 0.000 2.525 426 W HA -0.105 4.553 4.660 -0.003 0.000 0.259 426 W C 0.798 177.023 176.519 -0.490 0.000 1.253 426 W CA 0.293 57.313 57.345 -0.542 0.000 1.262 426 W CB -0.916 27.815 29.460 -1.215 0.000 1.122 426 W HN 0.198 nan 8.180 nan 0.000 0.607 427 Y N 0.988 121.327 120.300 0.066 0.000 2.839 427 Y HA 0.273 4.822 4.550 -0.003 0.000 0.361 427 Y C 0.969 176.895 175.900 0.044 0.000 1.008 427 Y CA -0.521 57.629 58.100 0.084 0.000 1.534 427 Y CB -0.905 37.595 38.460 0.067 0.000 1.395 427 Y HN 0.007 nan 8.280 nan 0.000 0.534 428 Q N 0.000 119.879 119.800 0.131 0.000 2.315 428 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 428 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 428 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481