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 1dtq_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGX XXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXXTND 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 0.000 176.142 176.117 0.041 0.000 1.063 5 I CA 0.000 61.325 61.300 0.041 0.000 1.566 5 I CB 0.000 38.022 38.000 0.037 0.000 1.214 6 E N 2.655 122.876 120.200 0.036 0.000 2.349 6 E HA 0.439 4.791 4.350 0.004 0.000 0.265 6 E C -0.005 176.619 176.600 0.041 0.000 1.064 6 E CA -0.400 56.022 56.400 0.037 0.000 0.886 6 E CB 0.641 30.361 29.700 0.033 0.000 1.036 6 E HN 0.162 nan 8.360 nan 0.000 0.413 7 T N -1.066 113.515 114.554 0.045 0.000 2.779 7 T HA 0.282 4.634 4.350 0.004 0.000 0.280 7 T C -0.194 174.534 174.700 0.046 0.000 0.987 7 T CA -1.084 61.046 62.100 0.050 0.000 0.966 7 T CB 1.331 70.234 68.868 0.057 0.000 0.933 7 T HN 0.427 nan 8.240 nan 0.000 0.442 8 V N 6.523 126.463 119.914 0.042 0.000 2.421 8 V HA 0.317 4.439 4.120 0.004 0.000 0.271 8 V C -2.021 174.093 176.094 0.034 0.000 1.031 8 V CA -2.062 60.260 62.300 0.038 0.000 1.032 8 V CB 0.039 31.881 31.823 0.031 0.000 1.009 8 V HN 0.845 nan 8.190 nan 0.000 0.477 9 P HA 0.059 nan 4.420 nan 0.000 0.260 9 P C -0.426 176.872 177.300 -0.003 0.000 1.207 9 P CA 0.362 63.481 63.100 0.033 0.000 0.780 9 P CB 0.500 32.223 31.700 0.038 0.000 0.789 10 V N 4.334 124.230 119.914 -0.030 0.000 2.834 10 V HA 0.570 4.693 4.120 0.004 0.000 0.313 10 V C 0.476 176.559 176.094 -0.018 0.000 1.060 10 V CA -0.582 61.629 62.300 -0.148 0.000 0.989 10 V CB 1.896 33.464 31.823 -0.426 0.000 1.041 10 V HN 0.419 nan 8.190 nan 0.000 0.459 11 K N 1.679 122.074 120.400 -0.009 0.000 2.508 11 K HA 0.589 4.911 4.320 0.004 0.000 0.260 11 K C -1.431 175.272 176.600 0.172 0.000 0.949 11 K CA -0.877 55.517 56.287 0.178 0.000 0.834 11 K CB 2.698 35.219 32.500 0.036 0.000 1.365 11 K HN 0.348 nan 8.250 nan 0.000 0.437 12 L N 1.719 123.030 121.223 0.146 0.000 2.466 12 L HA 0.250 4.592 4.340 0.004 0.000 0.257 12 L C 0.802 177.639 176.870 -0.055 0.000 1.189 12 L CA 0.219 55.057 54.840 -0.002 0.000 0.813 12 L CB 0.163 42.093 42.059 -0.216 0.000 1.118 12 L HN 0.387 nan 8.230 nan 0.000 0.471 13 K N 1.714 122.070 120.400 -0.074 0.000 2.397 13 K HA 0.078 4.400 4.320 0.004 0.000 0.265 13 K C -2.209 174.354 176.600 -0.063 0.000 0.982 13 K CA -1.270 54.970 56.287 -0.079 0.000 0.931 13 K CB -0.305 32.152 32.500 -0.072 0.000 0.943 13 K HN 0.362 nan 8.250 nan 0.000 0.501 14 P HA -0.134 nan 4.420 nan 0.000 0.264 14 P C 0.652 177.935 177.300 -0.029 0.000 1.183 14 P CA 1.196 64.275 63.100 -0.035 0.000 0.763 14 P CB 0.430 32.113 31.700 -0.030 0.000 0.807 15 G N 2.157 110.946 108.800 -0.019 0.000 2.382 15 G HA2 -0.310 3.653 3.960 0.004 0.000 0.259 15 G HA3 -0.310 3.653 3.960 0.004 0.000 0.259 15 G C 0.403 175.292 174.900 -0.018 0.000 1.009 15 G CA 0.093 45.186 45.100 -0.011 0.000 0.625 15 G HN 0.456 nan 8.290 nan 0.000 0.541 16 M N 0.884 120.461 119.600 -0.040 0.000 2.252 16 M HA 0.386 4.868 4.480 0.004 0.000 0.333 16 M C 0.282 176.529 176.300 -0.088 0.000 1.111 16 M CA 0.426 55.690 55.300 -0.060 0.000 1.140 16 M CB 0.552 33.101 32.600 -0.086 0.000 1.538 16 M HN 0.312 nan 8.290 nan 0.000 0.448 17 D N 0.415 120.769 120.400 -0.076 0.000 2.497 17 D HA 0.615 5.257 4.640 0.004 0.000 0.243 17 D C -0.249 175.930 176.300 -0.201 0.000 1.039 17 D CA -0.237 53.724 54.000 -0.066 0.000 1.052 17 D CB 1.520 42.383 40.800 0.105 0.000 1.344 17 D HN 0.667 nan 8.370 nan 0.000 0.553 18 G N 0.286 108.905 108.800 -0.302 0.000 2.594 18 G HA2 0.379 4.341 3.960 0.004 0.000 0.243 18 G HA3 0.379 4.341 3.960 0.004 0.000 0.243 18 G C -2.221 172.663 174.900 -0.026 0.000 1.229 18 G CA -0.784 43.962 45.100 -0.591 0.000 0.843 18 G HN 0.401 nan 8.290 nan 0.000 0.578 19 P HA 0.255 nan 4.420 nan 0.000 0.279 19 P C -0.890 176.572 177.300 0.270 0.000 1.239 19 P CA -0.191 63.000 63.100 0.151 0.000 0.789 19 P CB 1.280 33.062 31.700 0.138 0.000 0.933 20 K N 2.010 122.539 120.400 0.215 0.000 3.084 20 K HA 0.300 4.622 4.320 0.004 0.000 0.172 20 K C -0.411 176.273 176.600 0.141 0.000 1.078 20 K CA -0.569 55.829 56.287 0.186 0.000 0.875 20 K CB 0.995 33.583 32.500 0.146 0.000 1.064 20 K HN 0.227 nan 8.250 nan 0.000 0.597 21 V N 1.381 121.386 119.914 0.152 0.000 2.732 21 V HA 0.144 4.266 4.120 0.004 0.000 0.297 21 V C 0.745 176.919 176.094 0.134 0.000 1.060 21 V CA -0.503 61.885 62.300 0.146 0.000 1.038 21 V CB 0.983 32.905 31.823 0.164 0.000 1.003 21 V HN 0.352 nan 8.190 nan 0.000 0.481 22 K N 2.090 122.574 120.400 0.139 0.000 2.202 22 K HA 0.315 4.637 4.320 0.004 0.000 0.264 22 K C -0.287 176.397 176.600 0.139 0.000 1.010 22 K CA -0.467 55.889 56.287 0.115 0.000 0.940 22 K CB 0.906 33.467 32.500 0.101 0.000 0.983 22 K HN 0.650 nan 8.250 nan 0.000 0.475 23 Q N 2.833 122.680 119.800 0.078 0.000 2.368 23 Q HA 0.065 4.407 4.340 0.004 0.000 0.256 23 Q C -1.185 174.861 176.000 0.076 0.000 0.980 23 Q CA -0.463 55.374 55.803 0.057 0.000 0.887 23 Q CB 0.554 29.284 28.738 -0.012 0.000 1.221 23 Q HN 0.464 nan 8.270 nan 0.000 0.458 24 W N 6.296 127.612 121.300 0.027 0.000 2.193 24 W HA 0.195 4.856 4.660 0.003 0.000 0.338 24 W C -2.241 174.279 176.519 0.001 0.000 1.310 24 W CA -1.620 55.773 57.345 0.080 0.000 1.243 24 W CB 0.551 30.167 29.460 0.260 0.000 1.165 24 W HN 0.570 nan 8.180 nan 0.000 0.566 25 P HA -0.012 nan 4.420 nan 0.000 0.262 25 P C -0.643 176.723 177.300 0.111 0.000 1.182 25 P CA 0.789 63.828 63.100 -0.102 0.000 0.761 25 P CB 0.329 31.883 31.700 -0.245 0.000 0.795 26 L N 2.200 123.436 121.223 0.021 0.000 2.334 26 L HA 0.490 4.832 4.340 0.004 0.000 0.273 26 L C 1.045 177.895 176.870 -0.034 0.000 1.013 26 L CA -0.903 53.943 54.840 0.011 0.000 0.816 26 L CB 1.659 43.695 42.059 -0.038 0.000 1.278 26 L HN 0.311 nan 8.230 nan 0.000 0.431 27 T N -2.988 111.537 114.554 -0.048 0.000 2.898 27 T HA 0.048 4.400 4.350 0.004 0.000 0.301 27 T C 0.951 175.605 174.700 -0.077 0.000 1.049 27 T CA -0.371 61.693 62.100 -0.061 0.000 1.095 27 T CB 1.442 70.275 68.868 -0.060 0.000 0.976 27 T HN 0.815 nan 8.240 nan 0.000 0.539 28 E N 0.887 121.047 120.200 -0.066 0.000 2.048 28 E HA -0.330 4.023 4.350 0.004 0.000 0.202 28 E C 1.865 178.397 176.600 -0.113 0.000 1.021 28 E CA 2.018 58.373 56.400 -0.075 0.000 0.825 28 E CB -0.215 29.454 29.700 -0.052 0.000 0.756 28 E HN 0.915 nan 8.360 nan 0.000 0.454 29 E N 0.164 120.295 120.200 -0.115 0.000 2.055 29 E HA -0.320 4.033 4.350 0.004 0.000 0.209 29 E C 2.063 178.451 176.600 -0.353 0.000 1.036 29 E CA 2.132 58.421 56.400 -0.185 0.000 0.849 29 E CB -0.012 29.622 29.700 -0.111 0.000 0.767 29 E HN 0.043 nan 8.360 nan 0.000 0.461 30 K N 0.496 120.706 120.400 -0.317 0.000 2.044 30 K HA -0.144 4.178 4.320 0.004 0.000 0.210 30 K C 2.064 178.491 176.600 -0.288 0.000 1.049 30 K CA 1.571 57.640 56.287 -0.363 0.000 0.927 30 K CB -0.461 31.931 32.500 -0.180 0.000 0.713 30 K HN 0.291 nan 8.250 nan 0.000 0.443 31 I N 0.870 121.328 120.570 -0.186 0.000 2.127 31 I HA -0.392 3.780 4.170 0.004 0.000 0.241 31 I C 2.103 178.130 176.117 -0.149 0.000 1.075 31 I CA 1.504 62.725 61.300 -0.133 0.000 1.334 31 I CB -0.334 37.610 38.000 -0.094 0.000 1.040 31 I HN 0.195 nan 8.210 nan 0.000 0.405 32 K N 0.939 121.234 120.400 -0.174 0.000 2.015 32 K HA -0.254 4.068 4.320 0.004 0.000 0.216 32 K C 2.287 178.759 176.600 -0.212 0.000 1.052 32 K CA 1.876 58.065 56.287 -0.164 0.000 0.937 32 K CB -0.477 31.924 32.500 -0.165 0.000 0.719 32 K HN 0.358 nan 8.250 nan 0.000 0.446 33 A N 1.569 124.158 122.820 -0.386 0.000 1.903 33 A HA -0.211 4.111 4.320 0.004 0.000 0.219 33 A C 2.196 179.643 177.584 -0.228 0.000 1.191 33 A CA 1.661 53.406 52.037 -0.487 0.000 0.638 33 A CB -0.830 17.526 19.000 -1.072 0.000 0.823 33 A HN 0.225 nan 8.150 nan 0.000 0.451 34 L N -0.628 120.491 121.223 -0.175 0.000 2.093 34 L HA -0.144 4.198 4.340 0.004 0.000 0.208 34 L C 2.513 179.380 176.870 -0.005 0.000 1.085 34 L CA 0.922 55.728 54.840 -0.056 0.000 0.755 34 L CB -0.452 41.591 42.059 -0.027 0.000 0.904 34 L HN 0.277 nan 8.230 nan 0.000 0.435 35 V N -0.124 119.776 119.914 -0.023 0.000 2.343 35 V HA -0.306 3.816 4.120 0.004 0.000 0.247 35 V C 2.436 178.530 176.094 0.000 0.000 1.051 35 V CA 2.065 64.373 62.300 0.012 0.000 1.036 35 V CB -0.493 31.322 31.823 -0.014 0.000 0.654 35 V HN 0.515 nan 8.190 nan 0.000 0.451 36 E N 0.247 120.427 120.200 -0.033 0.000 2.028 36 E HA -0.198 4.154 4.350 0.004 0.000 0.191 36 E C 2.245 178.834 176.600 -0.018 0.000 0.988 36 E CA 1.652 58.038 56.400 -0.023 0.000 0.799 36 E CB -0.167 29.517 29.700 -0.026 0.000 0.755 36 E HN 0.582 nan 8.360 nan 0.000 0.447 37 I N 0.797 121.357 120.570 -0.016 0.000 2.118 37 I HA -0.389 3.783 4.170 0.004 0.000 0.241 37 I C 2.684 178.766 176.117 -0.058 0.000 1.070 37 I CA 1.129 62.420 61.300 -0.014 0.000 1.327 37 I CB -0.452 37.557 38.000 0.015 0.000 1.034 37 I HN 0.371 nan 8.210 nan 0.000 0.405 38 C N 0.132 119.396 119.300 -0.060 0.000 2.429 38 C HA -0.151 4.311 4.460 0.004 0.000 0.277 38 C C 3.033 177.913 174.990 -0.185 0.000 1.262 38 C CA 1.386 60.299 59.018 -0.176 0.000 1.733 38 C CB -1.156 26.504 27.740 -0.134 0.000 2.010 38 C HN 0.519 nan 8.230 nan 0.000 0.483 39 T N 0.438 114.961 114.554 -0.052 0.000 2.699 39 T HA -0.210 4.142 4.350 0.004 0.000 0.268 39 T C 1.716 176.378 174.700 -0.063 0.000 1.036 39 T CA 2.053 64.141 62.100 -0.020 0.000 1.147 39 T CB -0.276 68.595 68.868 0.005 0.000 0.862 39 T HN 0.568 nan 8.240 nan 0.000 0.446 40 E N 1.170 121.325 120.200 -0.075 0.000 2.015 40 E HA -0.019 4.333 4.350 0.004 0.000 0.191 40 E C 2.166 178.683 176.600 -0.138 0.000 0.991 40 E CA 1.309 57.656 56.400 -0.087 0.000 0.802 40 E CB -0.420 29.236 29.700 -0.074 0.000 0.759 40 E HN 0.462 nan 8.360 nan 0.000 0.447 41 M N 0.223 119.709 119.600 -0.191 0.000 2.255 41 M HA -0.228 4.254 4.480 0.004 0.000 0.259 41 M C 2.271 178.429 176.300 -0.236 0.000 1.071 41 M CA 1.807 56.946 55.300 -0.268 0.000 1.074 41 M CB -0.386 32.030 32.600 -0.307 0.000 1.384 41 M HN 0.222 nan 8.290 nan 0.000 0.415 42 E N 0.980 121.055 120.200 -0.208 0.000 2.046 42 E HA -0.168 4.184 4.350 0.004 0.000 0.190 42 E C 1.836 178.386 176.600 -0.083 0.000 0.982 42 E CA 1.113 57.428 56.400 -0.141 0.000 0.800 42 E CB 0.155 29.809 29.700 -0.077 0.000 0.756 42 E HN 0.442 nan 8.360 nan 0.000 0.449 43 K N 0.388 120.744 120.400 -0.073 0.000 2.103 43 K HA -0.176 4.146 4.320 0.004 0.000 0.207 43 K C 1.529 178.094 176.600 -0.058 0.000 1.048 43 K CA 1.624 57.881 56.287 -0.051 0.000 0.930 43 K CB -0.073 32.400 32.500 -0.046 0.000 0.716 43 K HN 0.195 nan 8.250 nan 0.000 0.444 44 E N -0.141 120.006 120.200 -0.089 0.000 2.403 44 E HA 0.066 4.418 4.350 0.004 0.000 0.187 44 E C 0.516 177.070 176.600 -0.076 0.000 1.073 44 E CA 0.100 56.447 56.400 -0.088 0.000 0.888 44 E CB 0.358 29.977 29.700 -0.136 0.000 1.035 44 E HN 0.428 nan 8.360 nan 0.000 0.471 45 G N 2.060 110.821 108.800 -0.064 0.000 2.258 45 G HA2 -0.357 3.605 3.960 0.004 0.000 0.274 45 G HA3 -0.357 3.605 3.960 0.004 0.000 0.274 45 G C 1.026 175.905 174.900 -0.035 0.000 1.021 45 G CA 0.743 45.821 45.100 -0.038 0.000 0.798 45 G HN 0.176 nan 8.290 nan 0.000 0.507 46 K N -0.545 119.799 120.400 -0.094 0.000 2.076 46 K HA 0.188 4.510 4.320 0.004 0.000 0.204 46 K C 1.739 178.285 176.600 -0.091 0.000 1.051 46 K CA 1.547 57.792 56.287 -0.069 0.000 0.949 46 K CB 0.059 32.426 32.500 -0.221 0.000 0.726 46 K HN 0.855 nan 8.250 nan 0.000 0.443 47 I N -2.955 117.503 120.570 -0.187 0.000 3.206 47 I HA 0.470 4.642 4.170 0.004 0.000 0.313 47 I C -0.867 175.202 176.117 -0.079 0.000 1.103 47 I CA -0.921 60.257 61.300 -0.203 0.000 0.985 47 I CB 2.491 40.232 38.000 -0.431 0.000 1.240 47 I HN -0.298 nan 8.210 nan 0.000 0.464 48 S N 0.828 116.553 115.700 0.042 0.000 2.533 48 S HA 0.379 4.851 4.470 0.004 0.000 0.271 48 S C -1.036 173.691 174.600 0.212 0.000 1.143 48 S CA -0.966 57.309 58.200 0.126 0.000 0.891 48 S CB 1.925 65.156 63.200 0.051 0.000 1.105 48 S HN 0.535 nan 8.310 nan 0.000 0.468 49 K N 2.069 122.555 120.400 0.143 0.000 2.414 49 K HA 0.345 4.667 4.320 0.004 0.000 0.272 49 K C 0.038 176.579 176.600 -0.099 0.000 0.993 49 K CA 0.148 56.366 56.287 -0.115 0.000 0.964 49 K CB 0.156 32.556 32.500 -0.167 0.000 0.925 49 K HN 0.618 nan 8.250 nan 0.000 0.487 50 I N -2.247 118.226 120.570 -0.162 0.000 2.846 50 I HA 0.548 4.720 4.170 0.004 0.000 0.307 50 I C 0.322 176.369 176.117 -0.116 0.000 1.053 50 I CA -1.171 60.062 61.300 -0.112 0.000 1.050 50 I CB 1.848 39.789 38.000 -0.098 0.000 1.239 50 I HN 0.543 nan 8.210 nan 0.000 0.439 51 G N 1.643 110.390 108.800 -0.088 0.000 2.563 51 G HA2 0.473 4.435 3.960 0.004 0.000 0.283 51 G HA3 0.473 4.435 3.960 0.004 0.000 0.283 51 G C -1.714 173.132 174.900 -0.089 0.000 1.309 51 G CA -1.168 43.881 45.100 -0.084 0.000 1.022 51 G HN 0.630 nan 8.290 nan 0.000 0.501 52 P HA -0.031 nan 4.420 nan 0.000 0.231 52 P C 1.364 178.609 177.300 -0.091 0.000 1.168 52 P CA 0.778 63.827 63.100 -0.086 0.000 0.779 52 P CB 0.249 31.904 31.700 -0.075 0.000 0.844 53 E N 0.199 120.349 120.200 -0.083 0.000 2.209 53 E HA -0.168 4.184 4.350 0.004 0.000 0.196 53 E C 0.671 177.201 176.600 -0.117 0.000 0.993 53 E CA 0.777 57.125 56.400 -0.087 0.000 0.819 53 E CB -1.117 28.543 29.700 -0.068 0.000 0.745 53 E HN 0.171 nan 8.360 nan 0.000 0.477 54 N N 2.371 121.003 118.700 -0.113 0.000 2.406 54 N HA 0.060 4.803 4.740 0.004 0.000 0.251 54 N C -1.716 173.682 175.510 -0.188 0.000 1.069 54 N CA -1.619 51.352 53.050 -0.132 0.000 0.947 54 N CB 1.439 39.890 38.487 -0.060 0.000 1.111 54 N HN -0.020 nan 8.380 nan 0.000 0.497 55 P HA 0.079 nan 4.420 nan 0.000 0.257 55 P C -0.444 176.685 177.300 -0.286 0.000 1.241 55 P CA 0.135 63.027 63.100 -0.346 0.000 0.816 55 P CB 0.234 31.684 31.700 -0.418 0.000 1.150 56 Y N 1.009 121.320 120.300 0.018 0.000 2.326 56 Y HA 0.403 4.955 4.550 0.004 0.000 0.333 56 Y C 1.183 177.125 175.900 0.070 0.000 1.240 56 Y CA -0.233 57.903 58.100 0.060 0.000 1.365 56 Y CB 0.345 38.861 38.460 0.094 0.000 1.289 56 Y HN -0.076 nan 8.280 nan 0.000 0.548 57 N N -0.356 118.517 118.700 0.289 0.000 2.367 57 N HA 0.331 5.073 4.740 0.004 0.000 0.278 57 N C -1.929 173.719 175.510 0.229 0.000 1.117 57 N CA -0.354 52.828 53.050 0.220 0.000 0.867 57 N CB 1.845 40.417 38.487 0.140 0.000 1.649 57 N HN 0.626 nan 8.380 nan 0.000 0.479 58 T N 2.636 117.336 114.554 0.244 0.000 2.861 58 T HA 0.477 4.829 4.350 0.004 0.000 0.287 58 T C -2.766 171.999 174.700 0.110 0.000 1.003 58 T CA -1.004 61.207 62.100 0.185 0.000 0.977 58 T CB 2.088 71.072 68.868 0.193 0.000 0.996 58 T HN 0.327 nan 8.240 nan 0.000 0.448 59 P HA 0.298 nan 4.420 nan 0.000 0.271 59 P C -0.968 176.235 177.300 -0.162 0.000 1.216 59 P CA -0.392 62.691 63.100 -0.027 0.000 0.776 59 P CB 0.668 32.458 31.700 0.149 0.000 0.881 60 V N 4.732 124.418 119.914 -0.381 0.000 2.769 60 V HA 0.732 4.855 4.120 0.004 0.000 0.312 60 V C -1.476 174.259 176.094 -0.599 0.000 1.061 60 V CA -0.578 61.523 62.300 -0.332 0.000 0.931 60 V CB 0.932 32.627 31.823 -0.214 0.000 1.010 60 V HN 0.317 nan 8.190 nan 0.000 0.433 61 F N 3.245 123.165 119.950 -0.050 0.000 2.626 61 F HA 0.856 5.385 4.527 0.003 0.000 0.311 61 F C 0.168 175.931 175.800 -0.062 0.000 1.088 61 F CA -0.365 57.593 58.000 -0.071 0.000 0.949 61 F CB 2.156 41.070 39.000 -0.144 0.000 1.322 61 F HN 0.698 nan 8.300 nan 0.000 0.461 62 A N 2.585 125.492 122.820 0.145 0.000 2.304 62 A HA 0.875 5.198 4.320 0.004 0.000 0.314 62 A C -0.864 176.856 177.584 0.227 0.000 1.187 62 A CA -0.570 51.549 52.037 0.137 0.000 0.810 62 A CB 0.473 19.457 19.000 -0.026 0.000 1.183 62 A HN 0.747 nan 8.150 nan 0.000 0.487 63 I N -0.742 119.994 120.570 0.276 0.000 2.785 63 I HA 0.646 4.818 4.170 0.004 0.000 0.302 63 I C -0.455 175.766 176.117 0.173 0.000 1.069 63 I CA -1.016 60.404 61.300 0.199 0.000 1.045 63 I CB 2.129 40.187 38.000 0.098 0.000 1.236 63 I HN 0.575 nan 8.210 nan 0.000 0.429 64 K N 3.873 124.220 120.400 -0.089 0.000 2.143 64 K HA 0.423 4.745 4.320 0.004 0.000 0.272 64 K C -0.676 175.793 176.600 -0.217 0.000 1.001 64 K CA -0.630 55.414 56.287 -0.405 0.000 0.915 64 K CB 1.227 33.313 32.500 -0.689 0.000 1.047 64 K HN 0.660 nan 8.250 nan 0.000 0.458 65 K N 2.423 122.696 120.400 -0.212 0.000 2.185 65 K HA 0.115 4.438 4.320 0.004 0.000 0.271 65 K C -0.142 176.386 176.600 -0.119 0.000 1.013 65 K CA -0.696 55.514 56.287 -0.129 0.000 0.943 65 K CB 0.703 33.142 32.500 -0.101 0.000 0.998 65 K HN 0.264 nan 8.250 nan 0.000 0.468 66 K N 2.862 123.221 120.400 -0.070 0.000 2.383 66 K HA -0.045 4.277 4.320 0.004 0.000 0.286 66 K C -0.779 175.793 176.600 -0.046 0.000 1.051 66 K CA 0.671 56.930 56.287 -0.046 0.000 0.974 66 K CB 0.018 32.523 32.500 0.010 0.000 0.968 66 K HN 0.619 nan 8.250 nan 0.000 0.475 67 D N 1.421 121.788 120.400 -0.056 0.000 2.760 67 D HA -0.180 4.462 4.640 0.004 0.000 0.244 67 D C -0.963 175.303 176.300 -0.057 0.000 1.123 67 D CA 0.853 54.824 54.000 -0.048 0.000 0.719 67 D CB -0.888 39.895 40.800 -0.028 0.000 1.045 67 D HN 0.427 nan 8.370 nan 0.000 0.426 68 S N -1.419 114.229 115.700 -0.085 0.000 2.579 68 S HA 0.340 4.812 4.470 0.004 0.000 0.290 68 S C 0.820 175.332 174.600 -0.146 0.000 1.123 68 S CA 0.113 58.258 58.200 -0.093 0.000 0.894 68 S CB 1.465 64.616 63.200 -0.083 0.000 1.095 68 S HN 0.165 nan 8.310 nan 0.000 0.450 69 T N 0.721 115.199 114.554 -0.126 0.000 3.129 69 T HA 0.263 4.615 4.350 0.004 0.000 0.251 69 T C 0.449 175.018 174.700 -0.218 0.000 1.117 69 T CA 0.183 62.184 62.100 -0.164 0.000 1.034 69 T CB -0.128 68.694 68.868 -0.077 0.000 0.968 69 T HN 0.308 nan 8.240 nan 0.000 0.526 70 K N 1.239 121.543 120.400 -0.161 0.000 2.185 70 K HA 0.296 4.619 4.320 0.004 0.000 0.271 70 K C -0.757 175.730 176.600 -0.187 0.000 1.013 70 K CA -0.424 55.808 56.287 -0.092 0.000 0.943 70 K CB 0.745 33.241 32.500 -0.007 0.000 0.998 70 K HN 0.387 nan 8.250 nan 0.000 0.468 71 W N 1.384 122.684 121.300 -0.001 0.000 2.448 71 W HA 0.382 5.043 4.660 0.003 0.000 0.339 71 W C 0.713 177.237 176.519 0.008 0.000 1.124 71 W CA -0.484 56.861 57.345 -0.001 0.000 1.262 71 W CB 0.828 30.287 29.460 -0.002 0.000 1.251 71 W HN 0.364 nan 8.180 nan 0.000 0.597 72 R N 2.807 123.466 120.500 0.264 0.000 2.561 72 R HA 0.309 4.651 4.340 0.004 0.000 0.297 72 R C -0.646 175.758 176.300 0.173 0.000 0.969 72 R CA -0.892 55.310 56.100 0.170 0.000 0.879 72 R CB 1.237 31.593 30.300 0.094 0.000 1.178 72 R HN 0.513 nan 8.270 nan 0.000 0.445 73 K N 4.586 125.070 120.400 0.141 0.000 2.339 73 K HA 0.140 4.462 4.320 0.004 0.000 0.286 73 K C -1.239 175.421 176.600 0.100 0.000 1.050 73 K CA -0.404 55.944 56.287 0.101 0.000 0.956 73 K CB 0.694 33.237 32.500 0.071 0.000 0.990 73 K HN 0.402 nan 8.250 nan 0.000 0.475 74 L N 6.100 127.386 121.223 0.105 0.000 2.318 74 L HA 0.304 4.646 4.340 0.004 0.000 0.277 74 L C -1.409 175.521 176.870 0.100 0.000 1.008 74 L CA -0.570 54.344 54.840 0.123 0.000 0.846 74 L CB 1.603 43.755 42.059 0.155 0.000 1.220 74 L HN 0.350 nan 8.230 nan 0.000 0.423 75 V N 3.660 123.546 119.914 -0.047 0.000 2.439 75 V HA 0.263 4.386 4.120 0.004 0.000 0.282 75 V C 0.027 175.979 176.094 -0.237 0.000 1.039 75 V CA -0.585 61.538 62.300 -0.294 0.000 0.913 75 V CB 1.446 32.810 31.823 -0.765 0.000 0.983 75 V HN 0.690 nan 8.190 nan 0.000 0.460 76 D N 3.546 123.901 120.400 -0.075 0.000 2.713 76 D HA 0.155 4.797 4.640 0.004 0.000 0.229 76 D C 0.731 177.031 176.300 0.000 0.000 1.136 76 D CA -0.155 53.879 54.000 0.058 0.000 1.010 76 D CB -0.427 40.543 40.800 0.284 0.000 1.084 76 D HN 0.495 nan 8.370 nan 0.000 0.495 77 F N 0.601 120.638 119.950 0.145 0.000 2.788 77 F HA 0.052 4.581 4.527 0.004 0.000 0.300 77 F C 2.280 178.152 175.800 0.121 0.000 1.229 77 F CA -0.209 57.876 58.000 0.142 0.000 1.446 77 F CB 0.083 39.187 39.000 0.172 0.000 1.118 77 F HN 0.155 nan 8.300 nan 0.000 0.579 78 R N 0.443 121.066 120.500 0.204 0.000 2.134 78 R HA -0.278 4.064 4.340 0.004 0.000 0.248 78 R C 2.127 178.495 176.300 0.114 0.000 1.143 78 R CA 2.148 58.311 56.100 0.106 0.000 0.957 78 R CB -0.293 29.993 30.300 -0.024 0.000 0.867 78 R HN 0.230 nan 8.270 nan 0.000 0.441 79 E N 0.454 120.733 120.200 0.133 0.000 2.046 79 E HA -0.139 4.213 4.350 0.004 0.000 0.190 79 E C 1.768 178.450 176.600 0.137 0.000 0.982 79 E CA 0.723 57.192 56.400 0.114 0.000 0.800 79 E CB -0.265 29.503 29.700 0.115 0.000 0.756 79 E HN 0.129 nan 8.360 nan 0.000 0.449 80 L N 1.271 122.623 121.223 0.215 0.000 1.990 80 L HA -0.235 4.107 4.340 0.004 0.000 0.213 80 L C 1.607 178.614 176.870 0.229 0.000 1.072 80 L CA 2.071 57.034 54.840 0.206 0.000 0.755 80 L CB -1.114 41.122 42.059 0.294 0.000 0.889 80 L HN 0.151 nan 8.230 nan 0.000 0.432 81 N N 0.224 119.092 118.700 0.280 0.000 2.060 81 N HA -0.287 4.455 4.740 0.004 0.000 0.195 81 N C 1.888 177.466 175.510 0.113 0.000 1.028 81 N CA 1.840 55.011 53.050 0.203 0.000 0.861 81 N CB -0.456 38.115 38.487 0.140 0.000 1.029 81 N HN 0.451 nan 8.380 nan 0.000 0.428 82 K N 1.006 121.459 120.400 0.087 0.000 2.089 82 K HA -0.119 4.203 4.320 0.004 0.000 0.210 82 K C 1.085 177.700 176.600 0.025 0.000 1.048 82 K CA 1.237 57.549 56.287 0.041 0.000 0.926 82 K CB 0.104 32.624 32.500 0.033 0.000 0.714 82 K HN 0.278 nan 8.250 nan 0.000 0.448 83 R N 0.300 120.819 120.500 0.031 0.000 2.568 83 R HA 0.125 4.468 4.340 0.004 0.000 0.288 83 R C -0.529 175.776 176.300 0.008 0.000 1.077 83 R CA 0.064 56.159 56.100 -0.008 0.000 1.102 83 R CB 0.275 30.546 30.300 -0.048 0.000 1.278 83 R HN -0.097 nan 8.270 nan 0.000 0.560 84 T N 2.783 117.378 114.554 0.070 0.000 2.795 84 T HA 0.125 4.477 4.350 0.004 0.000 0.282 84 T C 0.122 174.788 174.700 -0.056 0.000 0.980 84 T CA -0.586 61.593 62.100 0.131 0.000 1.012 84 T CB 1.738 70.804 68.868 0.330 0.000 0.936 84 T HN 0.335 nan 8.240 nan 0.000 0.457 85 Q N 2.431 122.128 119.800 -0.171 0.000 2.498 85 Q HA 0.045 4.388 4.340 0.004 0.000 0.299 85 Q C -0.893 174.750 176.000 -0.595 0.000 1.178 85 Q CA 0.165 55.751 55.803 -0.362 0.000 0.997 85 Q CB 0.176 28.640 28.738 -0.457 0.000 1.306 85 Q HN 0.478 nan 8.270 nan 0.000 0.468 86 D N -0.031 120.060 120.400 -0.515 0.000 2.340 86 D HA 0.469 5.112 4.640 0.004 0.000 0.251 86 D C -1.116 174.734 176.300 -0.750 0.000 1.080 86 D CA -0.158 53.583 54.000 -0.431 0.000 0.971 86 D CB 0.571 41.263 40.800 -0.180 0.000 1.137 86 D HN 0.368 nan 8.370 nan 0.000 0.475 87 F N 0.006 119.810 119.950 -0.242 0.000 2.551 87 F HA 0.318 4.848 4.527 0.004 0.000 0.316 87 F C -0.513 175.175 175.800 -0.188 0.000 1.089 87 F CA -1.448 56.332 58.000 -0.366 0.000 0.915 87 F CB 0.902 39.681 39.000 -0.368 0.000 1.186 87 F HN 0.367 nan 8.300 nan 0.000 0.456 88 W N 1.918 123.278 121.300 0.100 0.000 2.315 88 W HA 0.346 5.008 4.660 0.004 0.000 0.482 88 W C -0.092 176.461 176.519 0.056 0.000 0.955 88 W CA -0.726 56.651 57.345 0.054 0.000 1.803 88 W CB -0.603 28.875 29.460 0.030 0.000 1.718 88 W HN 0.369 nan 8.180 nan 0.000 0.332 89 E N 2.010 122.364 120.200 0.257 0.000 2.499 89 E HA 0.077 4.429 4.350 0.004 0.000 0.207 89 E C 1.052 177.736 176.600 0.140 0.000 1.034 89 E CA -0.092 56.413 56.400 0.175 0.000 1.098 89 E CB 0.402 30.164 29.700 0.104 0.000 1.148 89 E HN 0.479 nan 8.360 nan 0.000 0.447 90 V N 0.038 120.042 119.914 0.149 0.000 2.490 90 V HA -0.020 4.102 4.120 0.004 0.000 0.238 90 V C 0.902 177.044 176.094 0.080 0.000 1.056 90 V CA 0.700 63.062 62.300 0.104 0.000 1.075 90 V CB 0.008 31.888 31.823 0.095 0.000 0.746 90 V HN 0.207 nan 8.190 nan 0.000 0.479 91 Q N 0.889 120.731 119.800 0.069 0.000 2.324 91 Q HA 0.361 4.704 4.340 0.004 0.000 0.257 91 Q C -0.269 175.755 176.000 0.040 0.000 1.080 91 Q CA -0.009 55.809 55.803 0.024 0.000 0.907 91 Q CB 0.374 29.090 28.738 -0.038 0.000 1.274 91 Q HN 0.401 nan 8.270 nan 0.000 0.434 92 L N 2.149 123.396 121.223 0.040 0.000 3.678 92 L HA -0.251 4.091 4.340 0.004 0.000 0.425 92 L C 0.514 177.428 176.870 0.073 0.000 1.240 92 L CA 0.514 55.383 54.840 0.047 0.000 0.876 92 L CB -1.115 40.961 42.059 0.029 0.000 1.766 92 L HN 0.862 nan 8.230 nan 0.000 0.917 93 G N 0.018 108.871 108.800 0.088 0.000 4.403 93 G HA2 0.564 4.527 3.960 0.004 0.000 0.297 93 G HA3 0.564 4.527 3.960 0.004 0.000 0.297 93 G C 0.970 175.931 174.900 0.101 0.000 1.325 93 G CA 0.375 45.535 45.100 0.100 0.000 1.378 93 G HN 0.432 nan 8.290 nan 0.000 0.595 94 I N -1.261 119.369 120.570 0.100 0.000 4.899 94 I HA -0.309 3.864 4.170 0.004 0.000 0.038 94 I C -0.904 175.284 176.117 0.119 0.000 0.635 94 I CA 1.301 62.681 61.300 0.133 0.000 0.259 94 I CB -1.702 36.419 38.000 0.202 0.000 0.347 94 I HN 0.358 nan 8.210 nan 0.000 0.150 95 P HA 0.141 nan 4.420 nan 0.000 0.206 95 P C -0.320 177.128 177.300 0.248 0.000 1.136 95 P CA 1.039 64.243 63.100 0.174 0.000 0.905 95 P CB 0.245 32.026 31.700 0.135 0.000 0.754 96 H N -0.091 118.979 119.070 0.000 0.000 3.096 96 H HA 0.350 4.908 4.556 0.004 0.000 0.335 96 H C -2.712 172.508 175.328 -0.179 0.000 0.990 96 H CA -1.918 54.029 56.048 -0.168 0.000 1.393 96 H CB 1.097 30.764 29.762 -0.158 0.000 1.742 96 H HN -0.072 nan 8.280 nan 0.000 0.501 97 P HA 0.235 nan 4.420 nan 0.000 0.280 97 P C 0.288 177.254 177.300 -0.556 0.000 1.300 97 P CA -0.302 62.533 63.100 -0.441 0.000 0.785 97 P CB 1.431 32.949 31.700 -0.302 0.000 0.874 98 A N 3.870 126.485 122.820 -0.341 0.000 2.125 98 A HA -0.025 4.297 4.320 0.004 0.000 0.219 98 A C 2.149 179.597 177.584 -0.227 0.000 1.156 98 A CA 1.674 53.550 52.037 -0.268 0.000 0.671 98 A CB -1.079 17.838 19.000 -0.138 0.000 0.794 98 A HN 0.602 nan 8.150 nan 0.000 0.459 99 G N -0.104 108.576 108.800 -0.199 0.000 2.394 99 G HA2 -0.085 3.878 3.960 0.004 0.000 0.215 99 G HA3 -0.085 3.878 3.960 0.004 0.000 0.215 99 G C 1.416 176.219 174.900 -0.161 0.000 1.165 99 G CA 1.014 46.026 45.100 -0.146 0.000 0.784 99 G HN 0.447 nan 8.290 nan 0.000 0.535 100 L N 2.000 123.101 121.223 -0.203 0.000 1.978 100 L HA -0.169 4.174 4.340 0.004 0.000 0.218 100 L C 2.879 179.636 176.870 -0.187 0.000 1.075 100 L CA 2.790 57.527 54.840 -0.171 0.000 0.767 100 L CB -0.710 41.229 42.059 -0.199 0.000 0.890 100 L HN 0.475 nan 8.230 nan 0.000 0.434 101 K N -0.113 120.146 120.400 -0.235 0.000 2.588 101 K HA -0.219 4.103 4.320 0.004 0.000 0.196 101 K C 1.134 177.574 176.600 -0.267 0.000 1.044 101 K CA 1.793 57.934 56.287 -0.245 0.000 0.934 101 K CB -0.510 31.850 32.500 -0.233 0.000 0.773 101 K HN 0.667 nan 8.250 nan 0.000 0.489 102 K N 0.261 120.534 120.400 -0.211 0.000 2.521 102 K HA 0.125 4.447 4.320 0.004 0.000 0.213 102 K C 0.599 177.105 176.600 -0.157 0.000 1.223 102 K CA -0.465 55.709 56.287 -0.188 0.000 1.013 102 K CB 0.331 32.752 32.500 -0.133 0.000 1.017 102 K HN -0.123 nan 8.250 nan 0.000 0.591 103 K N 2.704 123.021 120.400 -0.139 0.000 3.271 103 K HA -0.050 4.273 4.320 0.004 0.000 0.281 103 K C -0.275 176.265 176.600 -0.100 0.000 1.000 103 K CA 0.196 56.426 56.287 -0.094 0.000 1.087 103 K CB -0.325 32.141 32.500 -0.058 0.000 1.214 103 K HN 0.110 nan 8.250 nan 0.000 0.313 104 K N -1.017 119.311 120.400 -0.121 0.000 6.395 104 K HA -0.278 4.044 4.320 0.004 0.000 0.314 104 K C 0.216 176.762 176.600 -0.091 0.000 0.630 104 K CA 1.921 58.143 56.287 -0.109 0.000 1.058 104 K CB -1.813 30.637 32.500 -0.084 0.000 0.792 104 K HN 0.396 nan 8.250 nan 0.000 0.909 105 S N 0.366 116.010 115.700 -0.094 0.000 2.593 105 S HA 0.636 5.108 4.470 0.004 0.000 0.297 105 S C -0.916 173.579 174.600 -0.175 0.000 1.112 105 S CA -0.597 57.535 58.200 -0.114 0.000 1.043 105 S CB 1.463 64.535 63.200 -0.214 0.000 1.054 105 S HN 0.238 nan 8.310 nan 0.000 0.516 106 V N 2.891 122.746 119.914 -0.099 0.000 2.808 106 V HA 0.519 4.642 4.120 0.004 0.000 0.308 106 V C -0.481 175.701 176.094 0.147 0.000 1.099 106 V CA -0.782 61.562 62.300 0.074 0.000 0.920 106 V CB 2.167 34.057 31.823 0.112 0.000 1.014 106 V HN 0.903 nan 8.190 nan 0.000 0.425 107 T N 3.016 117.694 114.554 0.207 0.000 2.888 107 T HA 0.676 5.029 4.350 0.004 0.000 0.284 107 T C -0.540 174.150 174.700 -0.017 0.000 1.017 107 T CA -0.512 61.668 62.100 0.132 0.000 1.022 107 T CB 1.921 70.867 68.868 0.130 0.000 1.013 107 T HN 0.415 nan 8.240 nan 0.000 0.465 108 V N 4.039 123.884 119.914 -0.114 0.000 2.417 108 V HA 0.509 4.631 4.120 0.004 0.000 0.291 108 V C -0.370 175.535 176.094 -0.315 0.000 1.024 108 V CA -0.796 61.276 62.300 -0.380 0.000 0.861 108 V CB 1.058 32.524 31.823 -0.596 0.000 0.985 108 V HN 0.681 nan 8.190 nan 0.000 0.436 109 L N 3.259 124.295 121.223 -0.312 0.000 2.334 109 L HA 0.599 4.941 4.340 0.004 0.000 0.276 109 L C -0.557 176.160 176.870 -0.255 0.000 1.014 109 L CA -0.620 54.077 54.840 -0.239 0.000 0.815 109 L CB 2.063 44.006 42.059 -0.193 0.000 1.268 109 L HN 0.544 nan 8.230 nan 0.000 0.428 110 D N 1.470 121.737 120.400 -0.221 0.000 2.396 110 D HA 0.258 4.900 4.640 0.004 0.000 0.225 110 D C 0.460 176.622 176.300 -0.230 0.000 1.121 110 D CA -0.394 53.475 54.000 -0.219 0.000 0.853 110 D CB 1.572 42.261 40.800 -0.185 0.000 1.043 110 D HN 0.287 nan 8.370 nan 0.000 0.500 111 V N 2.019 121.750 119.914 -0.304 0.000 3.542 111 V HA 0.375 4.497 4.120 0.004 0.000 0.296 111 V C 1.927 177.659 176.094 -0.603 0.000 1.364 111 V CA 0.414 62.474 62.300 -0.400 0.000 1.118 111 V CB 0.120 31.683 31.823 -0.432 0.000 0.972 111 V HN 0.472 nan 8.190 nan 0.000 0.430 112 G N 1.932 110.428 108.800 -0.507 0.000 2.606 112 G HA2 -0.369 3.593 3.960 0.004 0.000 0.221 112 G HA3 -0.369 3.593 3.960 0.004 0.000 0.221 112 G C 0.895 175.377 174.900 -0.698 0.000 1.152 112 G CA 1.787 46.536 45.100 -0.586 0.000 0.765 112 G HN 0.603 nan 8.290 nan 0.000 0.595 113 D N 0.982 121.126 120.400 -0.427 0.000 2.228 113 D HA 0.010 4.652 4.640 0.004 0.000 0.203 113 D C 2.626 178.789 176.300 -0.228 0.000 0.988 113 D CA 1.152 55.011 54.000 -0.234 0.000 0.864 113 D CB -0.297 40.557 40.800 0.089 0.000 0.928 113 D HN 0.412 nan 8.370 nan 0.000 0.469 114 A N 0.168 122.724 122.820 -0.441 0.000 1.978 114 A HA -0.233 4.089 4.320 0.004 0.000 0.220 114 A C 1.559 178.964 177.584 -0.298 0.000 1.170 114 A CA 1.093 52.877 52.037 -0.422 0.000 0.636 114 A CB -0.885 17.628 19.000 -0.813 0.000 0.810 114 A HN 0.250 nan 8.150 nan 0.000 0.448 115 Y N -1.196 118.861 120.300 -0.406 0.000 2.224 115 Y HA -0.118 4.434 4.550 0.004 0.000 0.289 115 Y C 1.944 177.877 175.900 0.056 0.000 1.146 115 Y CA 0.299 58.279 58.100 -0.199 0.000 1.182 115 Y CB -1.187 37.100 38.460 -0.288 0.000 0.983 115 Y HN 0.338 nan 8.280 nan 0.000 0.524 116 F N -0.173 119.933 119.950 0.259 0.000 2.346 116 F HA -0.240 4.289 4.527 0.003 0.000 0.301 116 F C 2.325 178.245 175.800 0.200 0.000 1.070 116 F CA 1.138 59.268 58.000 0.215 0.000 1.407 116 F CB -1.098 37.990 39.000 0.147 0.000 1.072 116 F HN -0.053 nan 8.300 nan 0.000 0.543 117 S N -0.655 115.289 115.700 0.406 0.000 2.348 117 S HA -0.015 4.457 4.470 0.004 0.000 0.219 117 S C 0.903 175.667 174.600 0.272 0.000 1.033 117 S CA 0.357 58.746 58.200 0.316 0.000 0.974 117 S CB -0.326 63.073 63.200 0.333 0.000 0.868 117 S HN -0.037 nan 8.310 nan 0.000 0.459 118 V N 5.202 125.306 119.914 0.317 0.000 2.637 118 V HA 0.192 4.314 4.120 0.004 0.000 0.296 118 V C -2.025 174.193 176.094 0.207 0.000 1.046 118 V CA -1.603 60.834 62.300 0.227 0.000 1.066 118 V CB 0.170 32.137 31.823 0.239 0.000 0.968 118 V HN 0.283 nan 8.190 nan 0.000 0.483 119 P HA 0.326 nan 4.420 nan 0.000 0.281 119 P C -0.950 176.423 177.300 0.121 0.000 1.249 119 P CA -0.599 62.583 63.100 0.137 0.000 0.810 119 P CB 1.751 33.513 31.700 0.103 0.000 1.008 120 L N 2.023 123.314 121.223 0.114 0.000 2.295 120 L HA 0.400 4.742 4.340 0.004 0.000 0.285 120 L C -0.029 176.883 176.870 0.070 0.000 1.035 120 L CA -0.464 54.421 54.840 0.076 0.000 0.806 120 L CB 0.402 42.487 42.059 0.043 0.000 1.214 120 L HN 0.277 nan 8.230 nan 0.000 0.426 121 D N 2.963 123.402 120.400 0.064 0.000 2.772 121 D HA -0.120 4.522 4.640 0.004 0.000 0.227 121 D C 0.964 177.323 176.300 0.098 0.000 1.114 121 D CA 0.930 54.978 54.000 0.081 0.000 0.832 121 D CB 0.791 41.644 40.800 0.088 0.000 1.154 121 D HN 0.749 nan 8.370 nan 0.000 0.514 122 E N 2.257 122.502 120.200 0.075 0.000 2.118 122 E HA -0.205 4.148 4.350 0.004 0.000 0.195 122 E C 1.034 177.661 176.600 0.045 0.000 0.992 122 E CA 1.186 57.619 56.400 0.055 0.000 0.804 122 E CB 0.080 29.804 29.700 0.040 0.000 0.741 122 E HN 0.596 nan 8.360 nan 0.000 0.458 123 D N -0.327 120.118 120.400 0.075 0.000 2.309 123 D HA -0.125 4.517 4.640 0.004 0.000 0.212 123 D C 1.254 177.596 176.300 0.070 0.000 0.968 123 D CA 0.705 54.744 54.000 0.066 0.000 0.882 123 D CB -0.102 40.763 40.800 0.108 0.000 0.918 123 D HN 0.124 nan 8.370 nan 0.000 0.503 124 F N 0.827 120.759 119.950 -0.029 0.000 2.656 124 F HA 0.157 4.686 4.527 0.004 0.000 0.291 124 F C 2.004 177.711 175.800 -0.156 0.000 1.122 124 F CA 0.075 58.078 58.000 0.005 0.000 1.427 124 F CB 0.263 39.265 39.000 0.003 0.000 1.125 124 F HN -0.259 nan 8.300 nan 0.000 0.583 125 R N 1.074 121.561 120.500 -0.022 0.000 2.140 125 R HA -0.266 4.076 4.340 0.004 0.000 0.250 125 R C 2.182 178.376 176.300 -0.177 0.000 1.150 125 R CA 2.283 58.347 56.100 -0.060 0.000 0.966 125 R CB -0.701 29.598 30.300 -0.002 0.000 0.869 125 R HN 0.378 nan 8.270 nan 0.000 0.445 126 K N -0.178 120.013 120.400 -0.348 0.000 2.160 126 K HA -0.199 4.123 4.320 0.004 0.000 0.206 126 K C 1.400 177.791 176.600 -0.348 0.000 1.047 126 K CA 1.799 57.884 56.287 -0.337 0.000 0.930 126 K CB -0.434 31.843 32.500 -0.372 0.000 0.720 126 K HN 0.250 nan 8.250 nan 0.000 0.450 127 Y N 2.464 122.558 120.300 -0.343 0.000 2.509 127 Y HA -0.069 4.483 4.550 0.004 0.000 0.293 127 Y C 2.504 178.305 175.900 -0.165 0.000 1.133 127 Y CA 1.167 58.981 58.100 -0.476 0.000 1.283 127 Y CB -0.742 37.201 38.460 -0.862 0.000 1.001 127 Y HN 0.329 nan 8.280 nan 0.000 0.555 128 T N -1.941 112.639 114.554 0.044 0.000 3.148 128 T HA 0.345 4.698 4.350 0.004 0.000 0.253 128 T C 0.955 175.970 174.700 0.526 0.000 1.134 128 T CA 0.088 62.359 62.100 0.285 0.000 1.051 128 T CB -0.752 68.261 68.868 0.241 0.000 0.959 128 T HN 0.235 nan 8.240 nan 0.000 0.525 129 A N 1.698 124.714 122.820 0.326 0.000 2.565 129 A HA 0.491 4.813 4.320 0.004 0.000 0.237 129 A C -0.003 177.813 177.584 0.386 0.000 1.053 129 A CA -0.218 51.977 52.037 0.264 0.000 0.755 129 A CB -0.632 18.471 19.000 0.172 0.000 0.980 129 A HN 0.907 nan 8.150 nan 0.000 0.506 130 F N -0.902 119.165 119.950 0.195 0.000 2.686 130 F HA 0.780 5.309 4.527 0.003 0.000 0.311 130 F C -0.533 175.325 175.800 0.098 0.000 1.128 130 F CA -0.760 57.323 58.000 0.139 0.000 0.946 130 F CB 1.219 40.308 39.000 0.149 0.000 1.336 130 F HN 0.387 nan 8.300 nan 0.000 0.457 131 T N 2.513 117.213 114.554 0.243 0.000 2.861 131 T HA 0.618 4.970 4.350 0.004 0.000 0.287 131 T C -0.825 173.961 174.700 0.143 0.000 1.003 131 T CA -0.374 61.768 62.100 0.070 0.000 0.977 131 T CB 1.824 70.690 68.868 -0.004 0.000 0.996 131 T HN 0.597 nan 8.240 nan 0.000 0.448 132 I N 5.846 126.472 120.570 0.093 0.000 2.312 132 I HA 0.291 4.463 4.170 0.004 0.000 0.291 132 I C -1.785 174.330 176.117 -0.003 0.000 1.031 132 I CA -1.989 59.361 61.300 0.083 0.000 1.293 132 I CB 1.195 39.259 38.000 0.107 0.000 1.403 132 I HN 0.378 nan 8.210 nan 0.000 0.484 133 P HA 0.181 nan 4.420 nan 0.000 0.275 133 P C -0.842 176.427 177.300 -0.052 0.000 1.266 133 P CA -0.431 62.641 63.100 -0.047 0.000 0.793 133 P CB 1.200 32.865 31.700 -0.058 0.000 1.074 134 S N -0.449 115.216 115.700 -0.057 0.000 2.570 134 S HA 0.536 5.008 4.470 0.004 0.000 0.286 134 S C -0.045 174.521 174.600 -0.057 0.000 1.099 134 S CA -0.948 57.218 58.200 -0.056 0.000 0.913 134 S CB 0.559 63.726 63.200 -0.055 0.000 1.085 134 S HN 0.264 nan 8.310 nan 0.000 0.480 135 I N 2.727 123.265 120.570 -0.053 0.000 2.692 135 I HA 0.132 4.304 4.170 0.004 0.000 0.284 135 I C 1.261 177.349 176.117 -0.049 0.000 1.159 135 I CA 0.048 61.317 61.300 -0.052 0.000 1.423 135 I CB -0.111 37.862 38.000 -0.046 0.000 1.380 135 I HN 0.995 nan 8.210 nan 0.000 0.580 136 N N 4.608 123.277 118.700 -0.051 0.000 2.666 136 N HA -0.291 4.451 4.740 0.004 0.000 0.248 136 N C -0.004 175.477 175.510 -0.048 0.000 1.118 136 N CA 1.229 54.250 53.050 -0.048 0.000 0.722 136 N CB -0.892 37.571 38.487 -0.040 0.000 1.050 136 N HN 0.809 nan 8.380 nan 0.000 0.550 137 N N -1.650 117.018 118.700 -0.053 0.000 2.725 137 N HA -0.211 4.531 4.740 0.004 0.000 0.249 137 N C 0.346 175.828 175.510 -0.047 0.000 1.103 137 N CA 1.067 54.086 53.050 -0.052 0.000 0.707 137 N CB -0.976 37.479 38.487 -0.052 0.000 1.043 137 N HN 0.569 nan 8.380 nan 0.000 0.553 138 E N -0.058 120.116 120.200 -0.044 0.000 2.153 138 E HA -0.060 4.292 4.350 0.004 0.000 0.194 138 E C 1.056 177.630 176.600 -0.043 0.000 0.988 138 E CA 1.547 57.922 56.400 -0.041 0.000 0.811 138 E CB 0.181 29.858 29.700 -0.038 0.000 0.746 138 E HN 0.757 nan 8.360 nan 0.000 0.466 139 T N -3.560 110.965 114.554 -0.048 0.000 2.896 139 T HA 0.377 4.729 4.350 0.004 0.000 0.297 139 T C -2.229 172.435 174.700 -0.061 0.000 1.108 139 T CA -1.766 60.303 62.100 -0.053 0.000 1.004 139 T CB 1.892 70.728 68.868 -0.054 0.000 1.159 139 T HN -0.344 nan 8.240 nan 0.000 0.499 140 P HA 0.070 nan 4.420 nan 0.000 0.220 140 P C 0.782 178.031 177.300 -0.085 0.000 1.155 140 P CA 2.305 65.360 63.100 -0.075 0.000 0.880 140 P CB -0.491 31.160 31.700 -0.082 0.000 0.790 141 G N -1.631 107.113 108.800 -0.093 0.000 2.906 141 G HA2 -0.023 3.939 3.960 0.004 0.000 0.686 141 G HA3 -0.023 3.939 3.960 0.004 0.000 0.686 141 G C -0.909 173.901 174.900 -0.151 0.000 1.170 141 G CA -1.021 44.019 45.100 -0.100 0.000 0.775 141 G HN 0.052 nan 8.290 nan 0.000 0.630 142 I N 2.789 123.259 120.570 -0.168 0.000 2.471 142 I HA 0.393 4.565 4.170 0.004 0.000 0.286 142 I C 1.042 176.890 176.117 -0.448 0.000 1.079 142 I CA -0.104 61.003 61.300 -0.321 0.000 1.398 142 I CB 0.711 38.547 38.000 -0.273 0.000 1.403 142 I HN 0.387 nan 8.210 nan 0.000 0.530 143 R N 5.955 126.090 120.500 -0.608 0.000 2.514 143 R HA 0.646 4.989 4.340 0.004 0.000 0.301 143 R C -1.309 174.484 176.300 -0.845 0.000 0.962 143 R CA -0.850 54.912 56.100 -0.565 0.000 0.882 143 R CB 1.850 31.951 30.300 -0.331 0.000 1.143 143 R HN 0.445 nan 8.270 nan 0.000 0.452 144 Y N -0.201 119.733 120.300 -0.609 0.000 2.655 144 Y HA 0.280 4.833 4.550 0.004 0.000 0.336 144 Y C -0.332 175.263 175.900 -0.507 0.000 1.154 144 Y CA -0.924 56.801 58.100 -0.624 0.000 1.055 144 Y CB 2.010 39.918 38.460 -0.919 0.000 1.295 144 Y HN 0.461 nan 8.280 nan 0.000 0.465 145 Q N -0.240 119.572 119.800 0.019 0.000 2.391 145 Q HA 0.520 4.862 4.340 0.004 0.000 0.279 145 Q C -2.191 173.962 176.000 0.255 0.000 1.028 145 Q CA -1.084 54.834 55.803 0.191 0.000 0.836 145 Q CB 2.122 30.919 28.738 0.099 0.000 1.414 145 Q HN 0.575 nan 8.270 nan 0.000 0.397 146 Y N 1.445 121.884 120.300 0.232 0.000 2.336 146 Y HA 0.189 4.741 4.550 0.003 0.000 0.331 146 Y C 0.704 176.669 175.900 0.107 0.000 1.211 146 Y CA 0.416 58.635 58.100 0.198 0.000 1.346 146 Y CB 1.149 39.732 38.460 0.205 0.000 1.271 146 Y HN 0.809 nan 8.280 nan 0.000 0.538 147 N N -0.143 118.701 118.700 0.241 0.000 2.463 147 N HA 0.090 4.832 4.740 0.004 0.000 0.183 147 N C -0.216 175.412 175.510 0.196 0.000 1.064 147 N CA 0.135 53.282 53.050 0.162 0.000 0.879 147 N CB 0.583 39.131 38.487 0.102 0.000 1.148 147 N HN 0.379 nan 8.380 nan 0.000 0.451 148 V N -0.884 119.207 119.914 0.295 0.000 3.503 148 V HA 0.409 4.531 4.120 0.004 0.000 0.294 148 V C 0.298 176.566 176.094 0.290 0.000 1.102 148 V CA -1.100 61.389 62.300 0.315 0.000 0.979 148 V CB 0.605 32.693 31.823 0.442 0.000 1.240 148 V HN -0.040 nan 8.190 nan 0.000 0.444 149 L N 3.095 124.469 121.223 0.251 0.000 2.418 149 L HA 0.347 4.689 4.340 0.004 0.000 0.274 149 L C -2.133 174.795 176.870 0.096 0.000 1.135 149 L CA -1.246 53.676 54.840 0.137 0.000 0.870 149 L CB 1.039 43.153 42.059 0.091 0.000 1.154 149 L HN 0.582 nan 8.230 nan 0.000 0.462 150 P HA 0.149 nan 4.420 nan 0.000 0.292 150 P C -1.262 175.970 177.300 -0.113 0.000 1.287 150 P CA -0.808 62.076 63.100 -0.359 0.000 0.800 150 P CB 1.220 32.287 31.700 -1.054 0.000 0.945 151 Q N 1.902 121.720 119.800 0.030 0.000 2.274 151 Q HA 0.380 4.723 4.340 0.004 0.000 0.280 151 Q C 1.548 177.693 176.000 0.241 0.000 1.047 151 Q CA 1.642 57.547 55.803 0.172 0.000 0.907 151 Q CB -0.541 28.244 28.738 0.078 0.000 1.171 151 Q HN 0.879 nan 8.270 nan 0.000 0.381 152 G N 1.129 110.079 108.800 0.250 0.000 2.259 152 G HA2 -0.239 3.723 3.960 0.004 0.000 0.217 152 G HA3 -0.239 3.723 3.960 0.004 0.000 0.217 152 G C -0.571 174.553 174.900 0.374 0.000 1.001 152 G CA -0.328 44.982 45.100 0.349 0.000 0.627 152 G HN 0.607 nan 8.290 nan 0.000 0.501 153 W N 3.429 124.688 121.300 -0.070 0.000 2.261 153 W HA 0.589 5.251 4.660 0.003 0.000 0.323 153 W C 1.524 177.902 176.519 -0.236 0.000 1.243 153 W CA -0.347 56.817 57.345 -0.301 0.000 1.210 153 W CB 0.961 30.027 29.460 -0.657 0.000 1.149 153 W HN 0.263 nan 8.180 nan 0.000 0.562 154 K N 3.096 123.154 120.400 -0.569 0.000 2.362 154 K HA 0.025 4.347 4.320 0.004 0.000 0.200 154 K C 1.640 177.519 176.600 -1.202 0.000 1.046 154 K CA 1.568 57.456 56.287 -0.666 0.000 0.952 154 K CB -0.389 31.886 32.500 -0.375 0.000 0.753 154 K HN 0.609 nan 8.250 nan 0.000 0.466 155 G N 0.610 107.962 108.800 -2.414 0.000 2.448 155 G HA2 -0.177 3.785 3.960 0.004 0.000 0.218 155 G HA3 -0.177 3.785 3.960 0.004 0.000 0.218 155 G C 1.267 175.088 174.900 -1.798 0.000 1.135 155 G CA 0.538 43.975 45.100 -2.772 0.000 0.784 155 G HN 0.336 nan 8.290 nan 0.000 0.543 156 S N 1.825 116.764 115.700 -1.269 0.000 2.354 156 S HA -0.104 4.368 4.470 0.004 0.000 0.219 156 S C 0.375 174.450 174.600 -0.874 0.000 1.035 156 S CA 1.683 59.334 58.200 -0.915 0.000 1.037 156 S CB -1.038 61.439 63.200 -1.206 0.000 0.956 156 S HN 0.404 nan 8.310 nan 0.000 0.428 157 P HA -0.110 nan 4.420 nan 0.000 0.218 157 P C 1.185 178.335 177.300 -0.249 0.000 1.146 157 P CA 1.628 64.588 63.100 -0.234 0.000 0.813 157 P CB -0.093 31.489 31.700 -0.196 0.000 0.778 158 A N 0.705 123.211 122.820 -0.524 0.000 1.825 158 A HA -0.134 4.188 4.320 0.004 0.000 0.214 158 A C 2.412 179.778 177.584 -0.363 0.000 1.206 158 A CA 1.506 53.211 52.037 -0.554 0.000 0.609 158 A CB -1.584 16.721 19.000 -1.158 0.000 0.851 158 A HN 0.081 nan 8.150 nan 0.000 0.445 159 I N -1.851 118.461 120.570 -0.431 0.000 2.236 159 I HA -0.290 3.882 4.170 0.004 0.000 0.249 159 I C 2.345 178.419 176.117 -0.072 0.000 1.102 159 I CA 1.814 62.989 61.300 -0.208 0.000 1.365 159 I CB -0.296 37.606 38.000 -0.163 0.000 1.051 159 I HN 0.427 nan 8.210 nan 0.000 0.420 160 F N 1.234 121.092 119.950 -0.154 0.000 2.456 160 F HA -0.159 4.371 4.527 0.004 0.000 0.298 160 F C 2.463 178.234 175.800 -0.049 0.000 1.104 160 F CA 1.063 59.041 58.000 -0.035 0.000 1.435 160 F CB -0.207 38.863 39.000 0.116 0.000 1.078 160 F HN -0.006 nan 8.300 nan 0.000 0.546 161 Q N 0.960 120.831 119.800 0.117 0.000 2.084 161 Q HA -0.324 4.018 4.340 0.004 0.000 0.215 161 Q C 2.343 178.341 176.000 -0.003 0.000 1.020 161 Q CA 3.221 59.057 55.803 0.055 0.000 0.887 161 Q CB -0.793 27.934 28.738 -0.017 0.000 0.975 161 Q HN 0.544 nan 8.270 nan 0.000 0.413 162 S N -0.803 114.865 115.700 -0.053 0.000 2.456 162 S HA -0.320 4.153 4.470 0.004 0.000 0.232 162 S C 2.101 176.619 174.600 -0.137 0.000 1.046 162 S CA 2.198 60.352 58.200 -0.076 0.000 1.175 162 S CB -1.605 61.546 63.200 -0.082 0.000 1.129 162 S HN 0.526 nan 8.310 nan 0.000 0.420 163 S N 0.907 116.445 115.700 -0.270 0.000 2.407 163 S HA -0.202 4.271 4.470 0.004 0.000 0.235 163 S C 1.859 176.278 174.600 -0.301 0.000 1.036 163 S CA 1.847 59.824 58.200 -0.372 0.000 1.013 163 S CB -0.713 62.071 63.200 -0.692 0.000 0.820 163 S HN 0.541 nan 8.310 nan 0.000 0.476 164 M N 1.925 121.435 119.600 -0.152 0.000 2.132 164 M HA -0.055 4.428 4.480 0.004 0.000 0.263 164 M C 2.249 178.516 176.300 -0.054 0.000 1.065 164 M CA 2.595 57.945 55.300 0.084 0.000 1.122 164 M CB -1.365 31.414 32.600 0.299 0.000 1.365 164 M HN 0.501 nan 8.290 nan 0.000 0.411 165 T N -2.079 112.446 114.554 -0.050 0.000 2.821 165 T HA -0.132 4.220 4.350 0.004 0.000 0.267 165 T C 1.928 176.573 174.700 -0.092 0.000 1.046 165 T CA 1.652 63.723 62.100 -0.049 0.000 1.139 165 T CB -0.452 68.406 68.868 -0.016 0.000 0.871 165 T HN 0.386 nan 8.240 nan 0.000 0.454 166 K N 1.330 121.661 120.400 -0.116 0.000 2.015 166 K HA -0.065 4.258 4.320 0.004 0.000 0.216 166 K C 2.184 178.640 176.600 -0.241 0.000 1.052 166 K CA 1.955 58.166 56.287 -0.127 0.000 0.937 166 K CB -0.856 31.566 32.500 -0.131 0.000 0.719 166 K HN 0.563 nan 8.250 nan 0.000 0.446 167 I N -0.082 120.215 120.570 -0.456 0.000 2.756 167 I HA -0.155 4.017 4.170 0.004 0.000 0.262 167 I C 1.205 176.884 176.117 -0.729 0.000 1.225 167 I CA 1.074 61.781 61.300 -0.989 0.000 1.472 167 I CB 0.193 37.502 38.000 -1.151 0.000 1.094 167 I HN 0.232 nan 8.210 nan 0.000 0.454 168 L N 0.295 121.322 121.223 -0.328 0.000 2.470 168 L HA 0.019 4.362 4.340 0.004 0.000 0.219 168 L C 2.284 179.170 176.870 0.025 0.000 1.071 168 L CA 0.445 55.198 54.840 -0.144 0.000 0.850 168 L CB -0.251 41.747 42.059 -0.102 0.000 1.040 168 L HN 0.202 nan 8.230 nan 0.000 0.475 169 E N 0.942 121.149 120.200 0.011 0.000 2.169 169 E HA -0.229 4.123 4.350 0.004 0.000 0.202 169 E C -0.939 175.742 176.600 0.134 0.000 1.016 169 E CA 1.453 57.894 56.400 0.068 0.000 0.817 169 E CB -1.965 27.762 29.700 0.046 0.000 0.736 169 E HN 0.388 nan 8.360 nan 0.000 0.462 170 P HA -0.193 nan 4.420 nan 0.000 0.213 170 P C 1.417 178.889 177.300 0.287 0.000 1.170 170 P CA 1.218 64.477 63.100 0.265 0.000 0.893 170 P CB -0.241 31.714 31.700 0.425 0.000 0.784 171 F N 1.122 121.240 119.950 0.280 0.000 2.120 171 F HA -0.198 4.331 4.527 0.004 0.000 0.300 171 F C 2.713 178.577 175.800 0.107 0.000 1.095 171 F CA 1.627 59.749 58.000 0.204 0.000 1.249 171 F CB -0.334 38.852 39.000 0.310 0.000 0.995 171 F HN -0.260 nan 8.300 nan 0.000 0.480 172 R N 0.106 120.822 120.500 0.359 0.000 2.097 172 R HA -0.264 4.078 4.340 0.004 0.000 0.236 172 R C 2.202 178.581 176.300 0.131 0.000 1.135 172 R CA 2.053 58.286 56.100 0.222 0.000 0.934 172 R CB -0.641 29.746 30.300 0.146 0.000 0.846 172 R HN 0.129 nan 8.270 nan 0.000 0.431 173 K N 0.737 121.199 120.400 0.104 0.000 2.074 173 K HA -0.202 4.120 4.320 0.004 0.000 0.209 173 K C 2.218 178.828 176.600 0.016 0.000 1.048 173 K CA 1.551 57.872 56.287 0.057 0.000 0.926 173 K CB -0.079 32.457 32.500 0.060 0.000 0.713 173 K HN 0.055 nan 8.250 nan 0.000 0.444 174 Q N 0.289 120.078 119.800 -0.018 0.000 2.016 174 Q HA -0.034 4.308 4.340 0.004 0.000 0.200 174 Q C 0.100 176.026 176.000 -0.123 0.000 0.978 174 Q CA 1.459 57.192 55.803 -0.117 0.000 0.833 174 Q CB -0.012 28.566 28.738 -0.267 0.000 0.895 174 Q HN 0.370 nan 8.270 nan 0.000 0.427 175 N N 0.182 118.819 118.700 -0.104 0.000 2.914 175 N HA 0.182 4.924 4.740 0.004 0.000 0.304 175 N C -2.349 173.205 175.510 0.073 0.000 1.727 175 N CA -1.018 52.015 53.050 -0.028 0.000 0.986 175 N CB 1.210 39.673 38.487 -0.038 0.000 1.297 175 N HN 0.027 nan 8.380 nan 0.000 0.490 176 P HA -0.082 nan 4.420 nan 0.000 0.239 176 P C 0.229 177.561 177.300 0.054 0.000 1.184 176 P CA 0.834 63.970 63.100 0.060 0.000 0.760 176 P CB 0.108 31.831 31.700 0.038 0.000 0.884 177 D N -1.314 119.119 120.400 0.055 0.000 2.339 177 D HA 0.005 4.648 4.640 0.004 0.000 0.217 177 D C 0.389 176.734 176.300 0.075 0.000 1.050 177 D CA 0.175 54.205 54.000 0.050 0.000 0.856 177 D CB 0.222 41.046 40.800 0.040 0.000 0.922 177 D HN 0.214 nan 8.370 nan 0.000 0.518 178 I N 1.187 121.821 120.570 0.107 0.000 2.406 178 I HA 0.182 4.355 4.170 0.004 0.000 0.290 178 I C -0.467 175.721 176.117 0.118 0.000 0.999 178 I CA -1.124 60.259 61.300 0.137 0.000 1.124 178 I CB 2.709 40.840 38.000 0.218 0.000 1.289 178 I HN -0.303 nan 8.210 nan 0.000 0.441 179 V N 7.599 127.570 119.914 0.096 0.000 2.465 179 V HA 0.381 4.503 4.120 0.004 0.000 0.279 179 V C 0.078 176.239 176.094 0.113 0.000 1.045 179 V CA -0.197 62.151 62.300 0.080 0.000 0.938 179 V CB 1.517 33.362 31.823 0.036 0.000 0.986 179 V HN 0.462 nan 8.190 nan 0.000 0.467 180 I N 5.759 126.402 120.570 0.121 0.000 2.448 180 I HA 0.378 4.550 4.170 0.004 0.000 0.281 180 I C -1.189 175.054 176.117 0.209 0.000 1.027 180 I CA -0.481 60.897 61.300 0.131 0.000 1.111 180 I CB 1.375 39.410 38.000 0.058 0.000 1.236 180 I HN 0.623 nan 8.210 nan 0.000 0.452 181 Y N 6.711 127.078 120.300 0.111 0.000 2.377 181 Y HA 0.461 5.013 4.550 0.004 0.000 0.339 181 Y C -0.382 175.653 175.900 0.226 0.000 1.011 181 Y CA -0.569 57.620 58.100 0.149 0.000 1.093 181 Y CB 1.589 40.137 38.460 0.147 0.000 1.201 181 Y HN 0.522 nan 8.280 nan 0.000 0.455 182 Q N 5.307 124.886 119.800 -0.369 0.000 2.274 182 Q HA 0.326 4.668 4.340 0.004 0.000 0.260 182 Q C -2.315 173.365 176.000 -0.534 0.000 0.974 182 Q CA -0.896 54.724 55.803 -0.305 0.000 0.876 182 Q CB 1.760 30.405 28.738 -0.154 0.000 1.297 182 Q HN 0.810 nan 8.270 nan 0.000 0.446 183 Y N 6.444 126.586 120.300 -0.263 0.000 2.317 183 Y HA 0.253 4.805 4.550 0.004 0.000 0.325 183 Y C -0.082 175.850 175.900 0.053 0.000 1.066 183 Y CA -0.530 57.486 58.100 -0.139 0.000 1.203 183 Y CB 0.760 39.213 38.460 -0.012 0.000 1.127 183 Y HN 0.937 nan 8.280 nan 0.000 0.451 184 M N 1.430 120.811 119.600 -0.365 0.000 7.319 184 M HA -0.401 4.081 4.480 0.004 0.000 0.304 184 M C 0.373 176.716 176.300 0.071 0.000 0.480 184 M CA 2.273 57.481 55.300 -0.152 0.000 1.311 184 M CB -1.464 31.109 32.600 -0.044 0.000 0.421 184 M HN 0.691 nan 8.290 nan 0.000 0.665 185 D N 0.875 121.360 120.400 0.141 0.000 2.349 185 D HA 0.158 4.800 4.640 0.004 0.000 0.215 185 D C 0.047 176.304 176.300 -0.070 0.000 1.016 185 D CA 0.530 54.536 54.000 0.010 0.000 0.870 185 D CB -0.006 40.804 40.800 0.017 0.000 0.917 185 D HN 0.331 nan 8.370 nan 0.000 0.524 186 D N 0.368 120.810 120.400 0.070 0.000 2.229 186 D HA 0.320 4.962 4.640 0.004 0.000 0.249 186 D C -0.455 175.811 176.300 -0.057 0.000 1.027 186 D CA -0.531 53.450 54.000 -0.031 0.000 0.923 186 D CB 2.224 43.061 40.800 0.063 0.000 1.174 186 D HN -0.114 nan 8.370 nan 0.000 0.443 187 L N 2.629 123.715 121.223 -0.229 0.000 2.342 187 L HA 0.273 4.616 4.340 0.004 0.000 0.276 187 L C -1.573 175.166 176.870 -0.218 0.000 0.997 187 L CA -0.616 54.136 54.840 -0.146 0.000 0.838 187 L CB 0.698 42.656 42.059 -0.168 0.000 1.224 187 L HN 0.212 nan 8.230 nan 0.000 0.416 188 Y N 4.492 124.819 120.300 0.045 0.000 2.383 188 Y HA 0.479 5.031 4.550 0.003 0.000 0.344 188 Y C 0.269 176.233 175.900 0.106 0.000 0.986 188 Y CA -0.722 57.447 58.100 0.116 0.000 1.175 188 Y CB 1.298 39.901 38.460 0.238 0.000 1.152 188 Y HN 0.387 nan 8.280 nan 0.000 0.511 189 V N 1.354 121.357 119.914 0.148 0.000 2.334 189 V HA 0.947 5.069 4.120 0.004 0.000 0.281 189 V C 0.168 176.372 176.094 0.184 0.000 1.016 189 V CA -0.628 61.748 62.300 0.128 0.000 0.832 189 V CB 0.903 32.749 31.823 0.038 0.000 0.999 189 V HN 0.804 nan 8.190 nan 0.000 0.439 190 G N 3.504 112.399 108.800 0.159 0.000 2.420 190 G HA2 0.792 4.754 3.960 0.004 0.000 0.331 190 G HA3 0.792 4.754 3.960 0.004 0.000 0.331 190 G C -0.433 174.539 174.900 0.121 0.000 1.168 190 G CA -0.053 45.120 45.100 0.122 0.000 0.936 190 G HN 1.670 nan 8.290 nan 0.000 0.479 191 S N -0.166 115.586 115.700 0.086 0.000 2.587 191 S HA 0.432 4.904 4.470 0.004 0.000 0.269 191 S C -0.789 173.815 174.600 0.007 0.000 1.154 191 S CA -0.696 57.556 58.200 0.088 0.000 0.824 191 S CB 1.874 65.205 63.200 0.218 0.000 1.118 191 S HN 0.331 nan 8.310 nan 0.000 0.462 192 D N 0.305 120.714 120.400 0.015 0.000 2.407 192 D HA 0.331 4.973 4.640 0.004 0.000 0.208 192 D C 0.281 176.581 176.300 -0.000 0.000 1.083 192 D CA -0.165 53.826 54.000 -0.016 0.000 0.844 192 D CB -0.067 40.723 40.800 -0.017 0.000 0.967 192 D HN 0.295 nan 8.370 nan 0.000 0.506 193 L N 1.291 122.539 121.223 0.042 0.000 2.453 193 L HA -0.021 4.321 4.340 0.004 0.000 0.283 193 L C 1.051 177.949 176.870 0.046 0.000 1.284 193 L CA 0.598 55.474 54.840 0.059 0.000 0.822 193 L CB 0.116 42.240 42.059 0.109 0.000 1.081 193 L HN 0.060 nan 8.230 nan 0.000 0.562 194 E N 0.591 120.822 120.200 0.051 0.000 2.366 194 E HA 0.018 4.371 4.350 0.004 0.000 0.266 194 E C 1.116 177.768 176.600 0.087 0.000 1.051 194 E CA -0.523 55.902 56.400 0.042 0.000 0.884 194 E CB 0.787 30.506 29.700 0.032 0.000 1.006 194 E HN 0.368 nan 8.360 nan 0.000 0.417 195 I N 3.808 124.423 120.570 0.075 0.000 2.094 195 I HA -0.340 3.832 4.170 0.004 0.000 0.236 195 I C 2.132 178.339 176.117 0.149 0.000 1.016 195 I CA 2.234 63.610 61.300 0.126 0.000 1.294 195 I CB -1.955 36.100 38.000 0.091 0.000 1.006 195 I HN 0.789 nan 8.210 nan 0.000 0.397 196 G N -0.413 108.443 108.800 0.093 0.000 2.476 196 G HA2 -0.332 3.630 3.960 0.004 0.000 0.218 196 G HA3 -0.332 3.630 3.960 0.004 0.000 0.218 196 G C 1.588 176.537 174.900 0.081 0.000 1.164 196 G CA 0.979 46.124 45.100 0.075 0.000 0.768 196 G HN 0.550 nan 8.290 nan 0.000 0.560 197 Q N -0.747 119.105 119.800 0.086 0.000 2.364 197 Q HA -0.136 4.206 4.340 0.004 0.000 0.207 197 Q C 2.095 178.165 176.000 0.118 0.000 0.970 197 Q CA 1.364 57.216 55.803 0.082 0.000 0.888 197 Q CB -0.065 28.715 28.738 0.069 0.000 0.951 197 Q HN 0.787 nan 8.270 nan 0.000 0.469 198 H N 0.142 119.241 119.070 0.050 0.000 2.287 198 H HA 0.071 4.629 4.556 0.004 0.000 0.309 198 H C 1.703 177.069 175.328 0.063 0.000 1.059 198 H CA 1.574 57.658 56.048 0.060 0.000 1.357 198 H CB 0.098 29.898 29.762 0.063 0.000 1.409 198 H HN 0.057 nan 8.280 nan 0.000 0.515 199 R N -0.319 120.169 120.500 -0.019 0.000 2.226 199 R HA -0.127 4.216 4.340 0.004 0.000 0.246 199 R C 1.861 178.122 176.300 -0.065 0.000 1.161 199 R CA 1.631 57.684 56.100 -0.079 0.000 0.997 199 R CB -0.395 29.930 30.300 0.042 0.000 0.870 199 R HN 0.422 nan 8.270 nan 0.000 0.465 200 T N 0.708 115.250 114.554 -0.021 0.000 2.814 200 T HA -0.012 4.340 4.350 0.004 0.000 0.254 200 T C 1.701 176.412 174.700 0.018 0.000 1.037 200 T CA 0.520 62.624 62.100 0.007 0.000 1.143 200 T CB 0.040 68.923 68.868 0.025 0.000 0.866 200 T HN 0.020 nan 8.240 nan 0.000 0.431 201 K N 1.070 121.482 120.400 0.020 0.000 2.211 201 K HA 0.023 4.345 4.320 0.004 0.000 0.204 201 K C 2.147 178.811 176.600 0.107 0.000 1.047 201 K CA 0.647 56.995 56.287 0.101 0.000 0.935 201 K CB -0.490 32.080 32.500 0.117 0.000 0.728 201 K HN 0.309 nan 8.250 nan 0.000 0.452 202 I N 0.740 121.262 120.570 -0.080 0.000 2.133 202 I HA -0.233 3.939 4.170 0.004 0.000 0.238 202 I C 2.302 178.400 176.117 -0.031 0.000 1.074 202 I CA 1.221 62.449 61.300 -0.120 0.000 1.342 202 I CB -1.115 36.746 38.000 -0.231 0.000 1.053 202 I HN 0.154 nan 8.210 nan 0.000 0.404 203 E N 1.292 121.485 120.200 -0.011 0.000 2.130 203 E HA -0.284 4.068 4.350 0.004 0.000 0.196 203 E C 2.097 178.747 176.600 0.084 0.000 0.998 203 E CA 1.640 58.054 56.400 0.023 0.000 0.806 203 E CB -0.266 29.447 29.700 0.021 0.000 0.738 203 E HN 0.460 nan 8.360 nan 0.000 0.459 204 E N -0.525 119.761 120.200 0.143 0.000 2.204 204 E HA -0.163 4.189 4.350 0.004 0.000 0.195 204 E C 1.961 178.809 176.600 0.413 0.000 0.990 204 E CA 0.863 57.417 56.400 0.256 0.000 0.821 204 E CB -0.101 29.762 29.700 0.271 0.000 0.750 204 E HN 0.372 nan 8.360 nan 0.000 0.477 205 L N -0.042 121.310 121.223 0.215 0.000 2.249 205 L HA -0.017 4.325 4.340 0.004 0.000 0.207 205 L C 2.569 179.431 176.870 -0.015 0.000 1.090 205 L CA 0.437 55.210 54.840 -0.112 0.000 0.802 205 L CB -0.101 41.626 42.059 -0.552 0.000 0.947 205 L HN 0.070 nan 8.230 nan 0.000 0.453 206 R N 0.221 120.724 120.500 0.004 0.000 2.080 206 R HA -0.212 4.130 4.340 0.004 0.000 0.236 206 R C 2.235 178.572 176.300 0.061 0.000 1.137 206 R CA 1.931 58.033 56.100 0.003 0.000 0.943 206 R CB -0.259 30.042 30.300 0.002 0.000 0.846 206 R HN 0.406 nan 8.270 nan 0.000 0.431 207 Q N -1.673 118.193 119.800 0.110 0.000 2.187 207 Q HA -0.136 4.206 4.340 0.004 0.000 0.199 207 Q C 1.909 178.053 176.000 0.241 0.000 0.957 207 Q CA 1.190 57.077 55.803 0.141 0.000 0.857 207 Q CB -0.113 28.697 28.738 0.120 0.000 0.929 207 Q HN 0.641 nan 8.270 nan 0.000 0.453 208 H N 0.295 119.480 119.070 0.192 0.000 2.489 208 H HA -0.044 4.514 4.556 0.004 0.000 0.293 208 H C 1.768 177.318 175.328 0.370 0.000 1.066 208 H CA 0.459 56.696 56.048 0.314 0.000 1.305 208 H CB 0.308 30.346 29.762 0.460 0.000 1.386 208 H HN 0.184 nan 8.280 nan 0.000 0.551 209 L N -0.038 121.307 121.223 0.204 0.000 2.162 209 L HA -0.087 4.255 4.340 0.004 0.000 0.205 209 L C 2.436 179.417 176.870 0.185 0.000 1.086 209 L CA 0.233 55.138 54.840 0.108 0.000 0.778 209 L CB -0.076 41.972 42.059 -0.019 0.000 0.928 209 L HN 0.273 nan 8.230 nan 0.000 0.446 210 L N -0.463 120.852 121.223 0.154 0.000 2.141 210 L HA -0.141 4.202 4.340 0.004 0.000 0.209 210 L C 2.761 179.719 176.870 0.146 0.000 1.094 210 L CA 0.666 55.581 54.840 0.126 0.000 0.763 210 L CB -0.367 41.745 42.059 0.088 0.000 0.908 210 L HN 0.226 nan 8.230 nan 0.000 0.437 211 R N -0.642 119.963 120.500 0.175 0.000 2.174 211 R HA -0.240 4.103 4.340 0.004 0.000 0.253 211 R C 1.700 177.965 176.300 -0.057 0.000 1.165 211 R CA 1.514 57.638 56.100 0.041 0.000 0.984 211 R CB -0.503 29.820 30.300 0.039 0.000 0.873 211 R HN 0.563 nan 8.270 nan 0.000 0.456 212 W N -0.111 121.201 121.300 0.020 0.000 2.993 212 W HA 0.232 4.894 4.660 0.004 0.000 0.290 212 W C 0.669 177.212 176.519 0.040 0.000 1.203 212 W CA 0.843 58.202 57.345 0.024 0.000 1.582 212 W CB 0.536 30.000 29.460 0.008 0.000 1.033 212 W HN 0.217 nan 8.180 nan 0.000 0.594 232 Y N 0.689 120.955 120.300 -0.056 0.000 2.433 232 Y HA 0.605 5.157 4.550 0.004 0.000 0.411 232 Y C 1.023 176.913 175.900 -0.018 0.000 1.383 232 Y CA -0.399 57.680 58.100 -0.036 0.000 1.896 232 Y CB 0.687 39.125 38.460 -0.036 0.000 1.750 232 Y HN 0.134 nan 8.280 nan 0.000 0.627 233 E N 0.037 120.300 120.200 0.106 0.000 2.931 233 E HA 0.250 4.602 4.350 0.004 0.000 0.327 233 E C -1.830 174.615 176.600 -0.259 0.000 1.078 233 E CA 0.109 56.484 56.400 -0.041 0.000 0.974 233 E CB -0.776 28.899 29.700 -0.042 0.000 1.338 233 E HN 0.466 nan 8.360 nan 0.000 0.395 234 L N 1.539 122.704 121.223 -0.096 0.000 2.473 234 L HA 0.363 4.705 4.340 0.004 0.000 0.268 234 L C 0.283 176.932 176.870 -0.369 0.000 1.215 234 L CA -0.130 54.675 54.840 -0.058 0.000 0.823 234 L CB 0.486 42.703 42.059 0.264 0.000 1.099 234 L HN 0.377 nan 8.230 nan 0.000 0.483 235 H N 1.126 120.234 119.070 0.063 0.000 2.448 235 H HA 0.199 4.757 4.556 0.004 0.000 0.237 235 H C -1.985 172.965 175.328 -0.630 0.000 1.391 235 H CA -1.812 54.136 56.048 -0.166 0.000 1.477 235 H CB 1.011 30.741 29.762 -0.054 0.000 1.520 235 H HN 0.328 nan 8.280 nan 0.000 0.502 236 P HA -0.204 nan 4.420 nan 0.000 0.215 236 P C 1.616 178.272 177.300 -1.074 0.000 1.157 236 P CA 1.579 63.648 63.100 -1.718 0.000 0.874 236 P CB 0.385 31.532 31.700 -0.921 0.000 0.790 237 D N 0.412 120.496 120.400 -0.527 0.000 2.182 237 D HA -0.208 4.434 4.640 0.004 0.000 0.201 237 D C 0.816 176.999 176.300 -0.194 0.000 0.986 237 D CA 1.273 55.103 54.000 -0.284 0.000 0.847 237 D CB -0.676 40.017 40.800 -0.178 0.000 0.942 237 D HN 0.268 nan 8.370 nan 0.000 0.467 238 K N -0.279 119.999 120.400 -0.202 0.000 2.520 238 K HA 0.095 4.417 4.320 0.004 0.000 0.205 238 K C -0.211 176.520 176.600 0.217 0.000 1.035 238 K CA -0.420 55.867 56.287 0.000 0.000 1.188 238 K CB 0.155 32.677 32.500 0.037 0.000 0.894 238 K HN 0.108 nan 8.250 nan 0.000 0.497 239 W N 1.863 123.196 121.300 0.056 0.000 2.449 239 W HA 0.274 4.937 4.660 0.004 0.000 0.331 239 W C 0.594 177.149 176.519 0.061 0.000 1.119 239 W CA -0.872 56.514 57.345 0.069 0.000 1.240 239 W CB 0.972 30.471 29.460 0.064 0.000 1.251 239 W HN -0.063 nan 8.180 nan 0.000 0.576 240 T N -2.256 112.475 114.554 0.296 0.000 2.894 240 T HA 0.421 4.773 4.350 0.004 0.000 0.309 240 T C -1.150 173.641 174.700 0.151 0.000 1.208 240 T CA -0.915 61.299 62.100 0.189 0.000 1.016 240 T CB 1.587 70.540 68.868 0.142 0.000 1.192 240 T HN 0.044 nan 8.240 nan 0.000 0.491 241 V N 2.714 122.708 119.914 0.134 0.000 2.287 241 V HA 0.184 4.307 4.120 0.004 0.000 0.246 241 V C 0.815 176.962 176.094 0.089 0.000 1.165 241 V CA -0.248 62.121 62.300 0.115 0.000 1.088 241 V CB -0.388 31.515 31.823 0.132 0.000 1.242 241 V HN 0.975 nan 8.190 nan 0.000 0.497 242 Q N 8.798 128.631 119.800 0.055 0.000 2.292 242 Q HA 0.057 4.399 4.340 0.004 0.000 0.290 242 Q C -2.058 173.993 176.000 0.086 0.000 1.161 242 Q CA -0.293 55.541 55.803 0.051 0.000 0.974 242 Q CB 0.508 29.247 28.738 0.002 0.000 1.136 242 Q HN 0.477 nan 8.270 nan 0.000 0.398 243 P HA 0.200 nan 4.420 nan 0.000 0.302 243 P C -0.448 176.951 177.300 0.165 0.000 1.307 243 P CA -0.479 62.703 63.100 0.136 0.000 0.754 243 P CB 0.858 32.615 31.700 0.095 0.000 1.298 244 I N -0.282 120.386 120.570 0.162 0.000 2.532 244 I HA 0.254 4.426 4.170 0.004 0.000 0.292 244 I C 0.371 176.541 176.117 0.090 0.000 1.014 244 I CA -0.583 60.820 61.300 0.172 0.000 1.340 244 I CB 1.228 39.329 38.000 0.168 0.000 1.422 244 I HN 0.118 nan 8.210 nan 0.000 0.528 245 V N 4.494 124.469 119.914 0.102 0.000 2.841 245 V HA 0.591 4.713 4.120 0.004 0.000 0.310 245 V C -0.698 175.445 176.094 0.081 0.000 1.090 245 V CA -0.912 61.430 62.300 0.070 0.000 0.930 245 V CB 1.800 33.664 31.823 0.068 0.000 1.014 245 V HN 0.519 nan 8.190 nan 0.000 0.425 246 L N 3.105 124.372 121.223 0.074 0.000 2.343 246 L HA 0.640 4.982 4.340 0.004 0.000 0.275 246 L C -2.148 174.806 176.870 0.140 0.000 1.056 246 L CA -1.664 53.242 54.840 0.110 0.000 0.804 246 L CB 1.589 43.706 42.059 0.096 0.000 1.203 246 L HN 0.481 nan 8.230 nan 0.000 0.440 247 P HA 0.145 nan 4.420 nan 0.000 0.272 247 P C -1.131 176.324 177.300 0.259 0.000 1.223 247 P CA -0.253 62.924 63.100 0.129 0.000 0.784 247 P CB 0.570 32.295 31.700 0.041 0.000 0.923 248 E N 1.559 121.831 120.200 0.121 0.000 2.373 248 E HA 0.225 4.577 4.350 0.004 0.000 0.251 248 E C -0.908 175.704 176.600 0.021 0.000 0.923 248 E CA -0.695 55.843 56.400 0.229 0.000 0.798 248 E CB 0.469 30.262 29.700 0.156 0.000 1.303 248 E HN 0.314 nan 8.360 nan 0.000 0.412 249 K N 2.234 122.541 120.400 -0.154 0.000 2.346 249 K HA 0.449 4.771 4.320 0.004 0.000 0.238 249 K C 0.118 176.613 176.600 -0.175 0.000 1.039 249 K CA -0.924 55.153 56.287 -0.351 0.000 0.861 249 K CB 1.224 33.274 32.500 -0.750 0.000 1.278 249 K HN 0.048 nan 8.250 nan 0.000 0.460 250 D N 0.731 121.035 120.400 -0.161 0.000 2.096 250 D HA -0.034 4.609 4.640 0.004 0.000 0.200 250 D C 0.004 176.306 176.300 0.003 0.000 0.980 250 D CA 1.282 55.257 54.000 -0.042 0.000 0.860 250 D CB -0.031 40.737 40.800 -0.052 0.000 1.005 250 D HN 0.478 nan 8.370 nan 0.000 0.449 251 S N -1.334 114.318 115.700 -0.081 0.000 2.651 251 S HA 0.465 4.937 4.470 0.004 0.000 0.291 251 S C -0.995 173.529 174.600 -0.126 0.000 1.141 251 S CA -0.620 57.594 58.200 0.023 0.000 1.027 251 S CB 1.207 64.415 63.200 0.014 0.000 1.043 251 S HN 0.199 nan 8.310 nan 0.000 0.530 252 W N 1.713 123.010 121.300 -0.004 0.000 2.424 252 W HA 0.394 5.057 4.660 0.004 0.000 0.318 252 W C 0.426 176.943 176.519 -0.003 0.000 1.016 252 W CA -0.691 56.652 57.345 -0.003 0.000 1.268 252 W CB 0.725 30.184 29.460 -0.003 0.000 1.297 252 W HN 0.668 nan 8.180 nan 0.000 0.428 253 T N -1.542 113.085 114.554 0.121 0.000 2.899 253 T HA 0.235 4.587 4.350 0.004 0.000 0.284 253 T C 1.064 175.829 174.700 0.109 0.000 1.004 253 T CA -0.697 61.453 62.100 0.083 0.000 1.043 253 T CB 1.346 70.227 68.868 0.023 0.000 1.013 253 T HN 0.199 nan 8.240 nan 0.000 0.518 254 V N 1.971 121.931 119.914 0.077 0.000 2.278 254 V HA -0.297 3.825 4.120 0.004 0.000 0.251 254 V C 2.784 178.923 176.094 0.074 0.000 1.062 254 V CA 2.504 64.846 62.300 0.071 0.000 1.038 254 V CB -1.443 30.407 31.823 0.045 0.000 0.646 254 V HN 1.057 nan 8.190 nan 0.000 0.447 255 N N -0.124 118.608 118.700 0.054 0.000 2.018 255 N HA -0.265 4.478 4.740 0.004 0.000 0.196 255 N C 1.616 177.170 175.510 0.073 0.000 1.043 255 N CA 1.825 54.902 53.050 0.045 0.000 0.856 255 N CB -0.138 38.360 38.487 0.018 0.000 1.042 255 N HN 0.512 nan 8.380 nan 0.000 0.423 256 D N 1.156 121.608 120.400 0.086 0.000 2.127 256 D HA -0.205 4.437 4.640 0.004 0.000 0.190 256 D C 2.132 178.587 176.300 0.258 0.000 1.000 256 D CA 1.116 55.203 54.000 0.144 0.000 0.839 256 D CB -0.566 40.317 40.800 0.137 0.000 0.955 256 D HN 0.353 nan 8.370 nan 0.000 0.446 257 I N 1.037 121.772 120.570 0.275 0.000 2.087 257 I HA -0.305 3.867 4.170 0.004 0.000 0.240 257 I C 2.499 178.692 176.117 0.127 0.000 1.054 257 I CA 1.399 62.815 61.300 0.192 0.000 1.311 257 I CB -1.438 36.632 38.000 0.116 0.000 1.024 257 I HN 0.169 nan 8.210 nan 0.000 0.402 258 Q N 0.762 120.623 119.800 0.101 0.000 2.029 258 Q HA -0.256 4.086 4.340 0.004 0.000 0.209 258 Q C 2.345 178.400 176.000 0.092 0.000 0.999 258 Q CA 2.229 58.079 55.803 0.078 0.000 0.857 258 Q CB -0.144 28.631 28.738 0.060 0.000 0.926 258 Q HN 0.513 nan 8.270 nan 0.000 0.415 259 K N 0.182 120.640 120.400 0.096 0.000 2.032 259 K HA -0.198 4.125 4.320 0.004 0.000 0.209 259 K C 2.125 178.810 176.600 0.141 0.000 1.048 259 K CA 1.224 57.572 56.287 0.103 0.000 0.927 259 K CB -0.397 32.146 32.500 0.072 0.000 0.712 259 K HN 0.094 nan 8.250 nan 0.000 0.441 260 L N 1.406 122.727 121.223 0.164 0.000 1.997 260 L HA -0.243 4.100 4.340 0.004 0.000 0.216 260 L C 2.093 179.029 176.870 0.111 0.000 1.074 260 L CA 1.691 56.635 54.840 0.173 0.000 0.763 260 L CB -0.483 41.710 42.059 0.222 0.000 0.890 260 L HN -0.047 nan 8.230 nan 0.000 0.434 261 V N 0.048 120.012 119.914 0.084 0.000 2.343 261 V HA -0.210 3.912 4.120 0.004 0.000 0.247 261 V C 2.628 178.765 176.094 0.071 0.000 1.051 261 V CA 1.745 64.076 62.300 0.052 0.000 1.036 261 V CB -1.713 30.132 31.823 0.037 0.000 0.654 261 V HN 0.665 nan 8.190 nan 0.000 0.451 262 G N -0.288 108.582 108.800 0.116 0.000 2.459 262 G HA2 -0.351 3.611 3.960 0.004 0.000 0.217 262 G HA3 -0.351 3.611 3.960 0.004 0.000 0.217 262 G C 1.628 176.637 174.900 0.183 0.000 1.183 262 G CA 1.285 46.486 45.100 0.168 0.000 0.776 262 G HN 0.485 nan 8.290 nan 0.000 0.552 263 K N -0.088 120.456 120.400 0.241 0.000 2.020 263 K HA -0.016 4.306 4.320 0.004 0.000 0.212 263 K C 2.601 179.234 176.600 0.056 0.000 1.050 263 K CA 1.210 57.595 56.287 0.164 0.000 0.929 263 K CB -0.380 32.287 32.500 0.278 0.000 0.714 263 K HN 0.309 nan 8.250 nan 0.000 0.443 264 L N 0.836 122.088 121.223 0.049 0.000 2.043 264 L HA -0.283 4.059 4.340 0.004 0.000 0.212 264 L C 2.346 179.171 176.870 -0.075 0.000 1.075 264 L CA 1.814 56.641 54.840 -0.022 0.000 0.752 264 L CB -0.606 41.439 42.059 -0.023 0.000 0.891 264 L HN 0.414 nan 8.230 nan 0.000 0.432 265 N N -0.749 117.923 118.700 -0.045 0.000 2.149 265 N HA -0.269 4.473 4.740 0.004 0.000 0.188 265 N C 1.626 177.050 175.510 -0.143 0.000 1.019 265 N CA 1.538 54.547 53.050 -0.068 0.000 0.857 265 N CB -0.238 38.241 38.487 -0.013 0.000 0.997 265 N HN 0.418 nan 8.380 nan 0.000 0.426 266 W N 0.944 121.959 121.300 -0.475 0.000 2.407 266 W HA 0.087 4.750 4.660 0.005 0.000 0.305 266 W C 2.109 178.251 176.519 -0.629 0.000 1.196 266 W CA 1.634 58.532 57.345 -0.745 0.000 1.311 266 W CB -0.668 27.841 29.460 -1.585 0.000 1.135 266 W HN 0.066 nan 8.180 nan 0.000 0.514 267 A N 0.665 123.021 122.820 -0.774 0.000 1.969 267 A HA -0.187 4.136 4.320 0.004 0.000 0.218 267 A C 2.143 179.410 177.584 -0.529 0.000 1.169 267 A CA 2.395 53.877 52.037 -0.925 0.000 0.635 267 A CB -1.526 17.201 19.000 -0.455 0.000 0.810 267 A HN 0.469 nan 8.150 nan 0.000 0.445 268 S N 0.967 116.456 115.700 -0.351 0.000 2.402 268 S HA -0.328 4.144 4.470 0.004 0.000 0.233 268 S C 1.943 176.397 174.600 -0.244 0.000 1.030 268 S CA 1.534 59.602 58.200 -0.219 0.000 1.003 268 S CB -0.837 62.269 63.200 -0.156 0.000 0.813 268 S HN 0.838 nan 8.310 nan 0.000 0.477 269 Q N 0.410 119.995 119.800 -0.359 0.000 2.437 269 Q HA 0.047 4.389 4.340 0.004 0.000 0.210 269 Q C 1.918 177.742 176.000 -0.293 0.000 0.972 269 Q CA 1.152 56.782 55.803 -0.288 0.000 0.903 269 Q CB -0.479 28.085 28.738 -0.289 0.000 0.967 269 Q HN 0.648 nan 8.270 nan 0.000 0.486 270 I N -0.639 119.677 120.570 -0.422 0.000 3.025 270 I HA -0.027 4.145 4.170 0.004 0.000 0.236 270 I C 0.198 176.068 176.117 -0.411 0.000 1.063 270 I CA -0.048 60.978 61.300 -0.456 0.000 1.476 270 I CB 0.240 37.859 38.000 -0.635 0.000 1.331 270 I HN 0.037 nan 8.210 nan 0.000 0.457 271 Y N 1.914 122.053 120.300 -0.268 0.000 2.595 271 Y HA 0.210 4.762 4.550 0.003 0.000 0.347 271 Y C -1.807 173.984 175.900 -0.181 0.000 1.025 271 Y CA -2.036 55.940 58.100 -0.207 0.000 1.295 271 Y CB -0.136 38.199 38.460 -0.209 0.000 1.147 271 Y HN 0.078 nan 8.280 nan 0.000 0.515 272 P HA -0.134 nan 4.420 nan 0.000 0.221 272 P C 1.543 178.822 177.300 -0.036 0.000 1.145 272 P CA 1.288 64.358 63.100 -0.050 0.000 0.795 272 P CB 0.343 32.012 31.700 -0.052 0.000 0.775 273 G N -0.850 107.938 108.800 -0.019 0.000 2.882 273 G HA2 -0.044 3.919 3.960 0.004 0.000 0.206 273 G HA3 -0.044 3.919 3.960 0.004 0.000 0.206 273 G C 0.447 175.319 174.900 -0.048 0.000 1.155 273 G CA -0.132 44.950 45.100 -0.030 0.000 0.800 273 G HN 0.266 nan 8.290 nan 0.000 0.524 274 I N 1.841 122.378 120.570 -0.055 0.000 2.322 274 I HA 0.191 4.364 4.170 0.004 0.000 0.292 274 I C -0.122 175.955 176.117 -0.067 0.000 1.060 274 I CA -0.355 60.901 61.300 -0.074 0.000 1.309 274 I CB 0.947 38.890 38.000 -0.095 0.000 1.415 274 I HN -0.090 nan 8.210 nan 0.000 0.492 275 K N 6.114 126.476 120.400 -0.063 0.000 2.123 275 K HA 0.426 4.748 4.320 0.004 0.000 0.259 275 K C 0.474 177.039 176.600 -0.059 0.000 0.960 275 K CA -0.493 55.761 56.287 -0.055 0.000 0.872 275 K CB 2.713 35.183 32.500 -0.050 0.000 1.079 275 K HN 0.488 nan 8.250 nan 0.000 0.440 276 V N -1.785 118.098 119.914 -0.051 0.000 3.411 276 V HA 0.101 4.223 4.120 0.004 0.000 0.287 276 V C 1.472 177.540 176.094 -0.044 0.000 1.543 276 V CA -0.342 61.928 62.300 -0.050 0.000 1.028 276 V CB 0.141 31.941 31.823 -0.039 0.000 0.840 276 V HN 0.492 nan 8.190 nan 0.000 0.435 277 R N 1.247 121.723 120.500 -0.040 0.000 2.206 277 R HA -0.278 4.064 4.340 0.004 0.000 0.240 277 R C 2.128 178.406 176.300 -0.037 0.000 1.117 277 R CA 2.548 58.627 56.100 -0.034 0.000 0.915 277 R CB -1.227 29.053 30.300 -0.032 0.000 0.888 277 R HN 0.531 nan 8.270 nan 0.000 0.432 278 Q N 0.329 120.101 119.800 -0.046 0.000 2.297 278 Q HA 0.007 4.349 4.340 0.004 0.000 0.208 278 Q C 2.229 178.194 176.000 -0.059 0.000 0.981 278 Q CA 1.011 56.783 55.803 -0.051 0.000 0.876 278 Q CB -0.173 28.529 28.738 -0.061 0.000 0.921 278 Q HN 0.379 nan 8.270 nan 0.000 0.446 279 L N -1.864 119.321 121.223 -0.064 0.000 2.162 279 L HA -0.112 4.230 4.340 0.004 0.000 0.205 279 L C 2.051 178.898 176.870 -0.038 0.000 1.086 279 L CA 0.458 55.257 54.840 -0.068 0.000 0.778 279 L CB -0.202 41.809 42.059 -0.081 0.000 0.928 279 L HN 0.222 nan 8.230 nan 0.000 0.446 280 C N 0.069 119.353 119.300 -0.028 0.000 2.437 280 C HA -0.087 4.376 4.460 0.004 0.000 0.283 280 C C 2.560 177.543 174.990 -0.012 0.000 1.424 280 C CA 0.591 59.601 59.018 -0.013 0.000 1.782 280 C CB -0.768 26.966 27.740 -0.011 0.000 1.833 280 C HN 0.383 nan 8.230 nan 0.000 0.532 281 K N 0.403 120.791 120.400 -0.019 0.000 2.366 281 K HA 0.065 4.387 4.320 0.004 0.000 0.198 281 K C 1.489 178.081 176.600 -0.013 0.000 1.044 281 K CA 0.772 57.049 56.287 -0.016 0.000 0.973 281 K CB -0.053 32.435 32.500 -0.021 0.000 0.767 281 K HN 0.508 nan 8.250 nan 0.000 0.475 282 L N 0.301 121.515 121.223 -0.015 0.000 2.418 282 L HA -0.063 4.279 4.340 0.004 0.000 0.218 282 L C 1.405 178.278 176.870 0.004 0.000 1.125 282 L CA 0.220 55.055 54.840 -0.008 0.000 0.835 282 L CB 0.023 42.072 42.059 -0.016 0.000 0.953 282 L HN 0.082 nan 8.230 nan 0.000 0.454 283 L N -0.761 120.465 121.223 0.005 0.000 2.567 283 L HA 0.111 4.453 4.340 0.004 0.000 0.225 283 L C 1.094 177.970 176.870 0.010 0.000 1.119 283 L CA 0.560 55.407 54.840 0.012 0.000 0.871 283 L CB -0.591 41.477 42.059 0.015 0.000 1.036 283 L HN 0.032 nan 8.230 nan 0.000 0.459 284 R N 1.236 121.739 120.500 0.005 0.000 2.484 284 R HA 0.407 4.749 4.340 0.004 0.000 0.293 284 R C 0.444 176.747 176.300 0.006 0.000 1.023 284 R CA 0.731 56.834 56.100 0.004 0.000 1.037 284 R CB -0.525 29.775 30.300 0.001 0.000 0.951 284 R HN 0.307 nan 8.270 nan 0.000 0.418 285 G N 1.477 110.282 108.800 0.007 0.000 2.770 285 G HA2 -0.217 3.745 3.960 0.004 0.000 0.686 285 G HA3 -0.217 3.745 3.960 0.004 0.000 0.686 285 G C -0.268 174.637 174.900 0.010 0.000 1.180 285 G CA -0.444 44.661 45.100 0.008 0.000 0.767 285 G HN 0.558 nan 8.290 nan 0.000 0.646 286 T N 0.000 114.560 114.554 0.009 0.000 3.579 286 T HA 0.547 4.899 4.350 0.004 0.000 0.328 286 T C 0.661 175.367 174.700 0.010 0.000 1.481 286 T CA -0.220 61.886 62.100 0.010 0.000 1.144 286 T CB 0.315 69.188 68.868 0.008 0.000 1.205 286 T HN 0.672 nan 8.240 nan 0.000 0.812 287 K N 1.269 121.676 120.400 0.013 0.000 2.155 287 K HA 0.665 4.987 4.320 0.004 0.000 0.237 287 K C 0.494 177.102 176.600 0.013 0.000 1.040 287 K CA -0.906 55.389 56.287 0.013 0.000 0.912 287 K CB 0.637 33.147 32.500 0.017 0.000 1.137 287 K HN 0.565 nan 8.250 nan 0.000 0.498 288 A N 1.048 123.876 122.820 0.012 0.000 2.363 288 A HA 0.110 4.432 4.320 0.004 0.000 0.270 288 A C 0.974 178.566 177.584 0.014 0.000 1.121 288 A CA -0.390 51.654 52.037 0.011 0.000 0.800 288 A CB 0.248 19.253 19.000 0.008 0.000 1.052 288 A HN 0.651 nan 8.150 nan 0.000 0.493 289 L N 2.355 123.585 121.223 0.012 0.000 2.051 289 L HA -0.202 4.140 4.340 0.004 0.000 0.214 289 L C 2.631 179.509 176.870 0.014 0.000 1.076 289 L CA 2.946 57.794 54.840 0.013 0.000 0.758 289 L CB -0.719 41.344 42.059 0.007 0.000 0.890 289 L HN 0.880 nan 8.230 nan 0.000 0.433 290 T N -3.260 111.299 114.554 0.008 0.000 3.100 290 T HA -0.025 4.327 4.350 0.004 0.000 0.253 290 T C 0.822 175.529 174.700 0.012 0.000 1.118 290 T CA -0.295 61.808 62.100 0.005 0.000 1.058 290 T CB -0.369 68.498 68.868 -0.002 0.000 0.953 290 T HN 0.332 nan 8.240 nan 0.000 0.515 291 E N 2.010 122.220 120.200 0.017 0.000 2.480 291 E HA 0.118 4.470 4.350 0.004 0.000 0.258 291 E C -0.675 175.945 176.600 0.033 0.000 0.984 291 E CA -0.294 56.119 56.400 0.021 0.000 0.930 291 E CB 0.464 30.176 29.700 0.021 0.000 0.936 291 E HN 0.079 nan 8.360 nan 0.000 0.466 292 V N 6.621 126.556 119.914 0.034 0.000 2.508 292 V HA 0.074 4.196 4.120 0.004 0.000 0.281 292 V C 0.351 176.482 176.094 0.063 0.000 1.041 292 V CA -0.158 62.173 62.300 0.052 0.000 1.016 292 V CB 0.767 32.616 31.823 0.043 0.000 0.984 292 V HN 0.567 nan 8.190 nan 0.000 0.478 293 I N 7.842 128.468 120.570 0.092 0.000 2.355 293 I HA 0.388 4.560 4.170 0.004 0.000 0.288 293 I C -2.025 174.145 176.117 0.089 0.000 0.999 293 I CA -2.483 58.863 61.300 0.077 0.000 1.163 293 I CB 1.777 39.819 38.000 0.070 0.000 1.316 293 I HN 0.451 nan 8.210 nan 0.000 0.454 294 P HA 0.245 nan 4.420 nan 0.000 0.279 294 P C -0.678 176.627 177.300 0.009 0.000 1.239 294 P CA -0.464 62.666 63.100 0.050 0.000 0.789 294 P CB 1.260 32.981 31.700 0.034 0.000 0.933 295 L N 2.935 124.144 121.223 -0.022 0.000 2.315 295 L HA 0.167 4.509 4.340 0.004 0.000 0.283 295 L C 1.271 178.104 176.870 -0.063 0.000 1.089 295 L CA -0.364 54.423 54.840 -0.087 0.000 0.833 295 L CB 0.091 42.040 42.059 -0.184 0.000 1.170 295 L HN 0.446 nan 8.230 nan 0.000 0.442 296 T N -1.149 113.371 114.554 -0.057 0.000 2.784 296 T HA -0.013 4.339 4.350 0.004 0.000 0.291 296 T C 1.165 175.833 174.700 -0.053 0.000 0.942 296 T CA -0.562 61.513 62.100 -0.043 0.000 1.161 296 T CB 1.029 69.875 68.868 -0.036 0.000 0.885 296 T HN 0.702 nan 8.240 nan 0.000 0.534 297 E N 2.450 122.624 120.200 -0.043 0.000 2.276 297 E HA -0.390 3.962 4.350 0.004 0.000 0.226 297 E C 1.525 178.095 176.600 -0.050 0.000 1.090 297 E CA 2.500 58.874 56.400 -0.043 0.000 0.930 297 E CB -0.188 29.494 29.700 -0.030 0.000 0.791 297 E HN 0.969 nan 8.360 nan 0.000 0.467 298 E N -0.542 119.631 120.200 -0.045 0.000 2.049 298 E HA -0.245 4.108 4.350 0.004 0.000 0.198 298 E C 2.020 178.584 176.600 -0.060 0.000 1.007 298 E CA 1.489 57.862 56.400 -0.046 0.000 0.809 298 E CB -0.206 29.470 29.700 -0.039 0.000 0.749 298 E HN 0.413 nan 8.360 nan 0.000 0.450 299 A N 1.143 123.919 122.820 -0.073 0.000 1.873 299 A HA -0.207 4.115 4.320 0.004 0.000 0.215 299 A C 2.031 179.541 177.584 -0.122 0.000 1.186 299 A CA 1.330 53.308 52.037 -0.098 0.000 0.616 299 A CB -0.553 18.380 19.000 -0.112 0.000 0.823 299 A HN 0.199 nan 8.150 nan 0.000 0.442 300 E N -0.415 119.710 120.200 -0.126 0.000 2.208 300 E HA -0.242 4.110 4.350 0.004 0.000 0.202 300 E C 1.814 178.349 176.600 -0.108 0.000 1.014 300 E CA 1.644 57.963 56.400 -0.135 0.000 0.819 300 E CB -0.310 29.331 29.700 -0.100 0.000 0.735 300 E HN 0.526 nan 8.360 nan 0.000 0.469 301 L N 0.788 121.961 121.223 -0.084 0.000 2.179 301 L HA -0.008 4.334 4.340 0.004 0.000 0.208 301 L C 2.163 178.988 176.870 -0.076 0.000 1.096 301 L CA 1.672 56.471 54.840 -0.068 0.000 0.779 301 L CB -0.349 41.679 42.059 -0.052 0.000 0.922 301 L HN 0.013 nan 8.230 nan 0.000 0.443 302 E N -0.328 119.821 120.200 -0.085 0.000 2.058 302 E HA -0.256 4.096 4.350 0.004 0.000 0.194 302 E C 2.257 178.797 176.600 -0.100 0.000 0.997 302 E CA 1.690 58.038 56.400 -0.086 0.000 0.801 302 E CB -0.245 29.402 29.700 -0.088 0.000 0.746 302 E HN 0.570 nan 8.360 nan 0.000 0.450 303 L N 0.308 121.453 121.223 -0.129 0.000 1.970 303 L HA -0.246 4.096 4.340 0.004 0.000 0.212 303 L C 2.553 179.359 176.870 -0.106 0.000 1.071 303 L CA 1.542 56.295 54.840 -0.144 0.000 0.751 303 L CB -0.552 41.375 42.059 -0.219 0.000 0.889 303 L HN 0.229 nan 8.230 nan 0.000 0.432 304 A N -0.393 122.371 122.820 -0.094 0.000 1.915 304 A HA -0.312 4.010 4.320 0.004 0.000 0.220 304 A C 2.040 179.585 177.584 -0.066 0.000 1.198 304 A CA 2.282 54.278 52.037 -0.067 0.000 0.647 304 A CB -0.677 18.289 19.000 -0.057 0.000 0.825 304 A HN 0.604 nan 8.150 nan 0.000 0.456 305 E N -0.489 119.669 120.200 -0.070 0.000 2.015 305 E HA -0.178 4.174 4.350 0.004 0.000 0.191 305 E C 1.967 178.513 176.600 -0.090 0.000 0.991 305 E CA 1.088 57.446 56.400 -0.070 0.000 0.802 305 E CB -0.310 29.352 29.700 -0.063 0.000 0.759 305 E HN 0.615 nan 8.360 nan 0.000 0.447 306 N N 1.094 119.734 118.700 -0.099 0.000 2.060 306 N HA -0.232 4.510 4.740 0.004 0.000 0.195 306 N C 1.857 177.282 175.510 -0.142 0.000 1.028 306 N CA 1.161 54.136 53.050 -0.125 0.000 0.861 306 N CB -0.480 37.939 38.487 -0.113 0.000 1.029 306 N HN 0.044 nan 8.380 nan 0.000 0.428 307 R N 1.391 121.828 120.500 -0.105 0.000 2.117 307 R HA -0.083 4.260 4.340 0.004 0.000 0.243 307 R C 1.746 177.989 176.300 -0.096 0.000 1.143 307 R CA 1.313 57.362 56.100 -0.085 0.000 0.968 307 R CB -0.072 30.196 30.300 -0.053 0.000 0.863 307 R HN 0.244 nan 8.270 nan 0.000 0.444 308 E N -0.297 119.848 120.200 -0.093 0.000 2.230 308 E HA -0.030 4.322 4.350 0.004 0.000 0.192 308 E C 1.878 178.406 176.600 -0.121 0.000 0.987 308 E CA 0.796 57.146 56.400 -0.083 0.000 0.841 308 E CB 0.107 29.773 29.700 -0.056 0.000 0.783 308 E HN 0.460 nan 8.360 nan 0.000 0.481 309 I N 0.711 121.178 120.570 -0.171 0.000 2.676 309 I HA -0.183 3.990 4.170 0.004 0.000 0.259 309 I C 2.006 177.854 176.117 -0.447 0.000 1.194 309 I CA 0.649 61.806 61.300 -0.239 0.000 1.473 309 I CB -0.044 37.819 38.000 -0.229 0.000 1.096 309 I HN 0.005 nan 8.210 nan 0.000 0.443 310 L N 0.429 121.392 121.223 -0.432 0.000 2.558 310 L HA 0.003 4.346 4.340 0.004 0.000 0.225 310 L C 2.054 178.780 176.870 -0.240 0.000 1.128 310 L CA 0.384 54.921 54.840 -0.504 0.000 0.868 310 L CB -0.409 41.439 42.059 -0.351 0.000 1.006 310 L HN 0.142 nan 8.230 nan 0.000 0.454 311 K N 0.556 120.869 120.400 -0.146 0.000 2.442 311 K HA -0.027 4.295 4.320 0.004 0.000 0.198 311 K C 0.104 176.702 176.600 -0.004 0.000 1.044 311 K CA 0.810 57.066 56.287 -0.051 0.000 0.948 311 K CB 0.138 32.620 32.500 -0.029 0.000 0.762 311 K HN 0.378 nan 8.250 nan 0.000 0.472 312 E N -0.716 119.484 120.200 0.000 0.000 2.413 312 E HA 0.249 4.601 4.350 0.004 0.000 0.277 312 E C -2.796 173.916 176.600 0.186 0.000 0.958 312 E CA -2.283 54.171 56.400 0.090 0.000 0.779 312 E CB 2.320 32.088 29.700 0.113 0.000 1.278 312 E HN -0.222 nan 8.360 nan 0.000 0.456 313 P HA -0.061 nan 4.420 nan 0.000 0.267 313 P C -0.678 176.708 177.300 0.143 0.000 1.201 313 P CA -0.174 63.042 63.100 0.192 0.000 0.775 313 P CB 0.432 32.212 31.700 0.133 0.000 0.854 314 V N 3.800 123.661 119.914 -0.087 0.000 2.673 314 V HA -0.065 4.057 4.120 0.004 0.000 0.303 314 V C 0.568 176.615 176.094 -0.079 0.000 1.046 314 V CA 0.328 62.436 62.300 -0.320 0.000 1.126 314 V CB -0.492 30.953 31.823 -0.630 0.000 0.934 314 V HN 0.496 nan 8.190 nan 0.000 0.487 315 H N 4.175 123.183 119.070 -0.103 0.000 2.771 315 H HA 0.358 4.916 4.556 0.004 0.000 0.364 315 H C 1.248 176.475 175.328 -0.169 0.000 1.133 315 H CA 0.190 56.182 56.048 -0.093 0.000 1.423 315 H CB 0.560 30.305 29.762 -0.029 0.000 1.425 315 H HN 1.076 nan 8.280 nan 0.000 0.606 316 G N 1.409 110.123 108.800 -0.144 0.000 2.225 316 G HA2 -0.242 3.720 3.960 0.004 0.000 0.264 316 G HA3 -0.242 3.720 3.960 0.004 0.000 0.264 316 G C -0.122 174.473 174.900 -0.508 0.000 1.060 316 G CA 0.310 45.206 45.100 -0.340 0.000 0.833 316 G HN 0.577 nan 8.290 nan 0.000 0.498 317 V N -1.739 117.795 119.914 -0.633 0.000 2.275 317 V HA 0.721 4.843 4.120 0.004 0.000 0.272 317 V C -0.188 175.646 176.094 -0.433 0.000 1.028 317 V CA -1.755 60.327 62.300 -0.364 0.000 0.810 317 V CB -0.158 31.569 31.823 -0.160 0.000 1.043 317 V HN 0.247 nan 8.190 nan 0.000 0.453 318 Y N 2.895 123.237 120.300 0.069 0.000 2.446 318 Y HA 0.581 5.134 4.550 0.004 0.000 0.338 318 Y C -0.080 175.878 175.900 0.098 0.000 1.055 318 Y CA -1.555 56.607 58.100 0.104 0.000 1.101 318 Y CB 1.511 40.018 38.460 0.079 0.000 1.221 318 Y HN 0.692 nan 8.280 nan 0.000 0.460 319 Y N 2.366 122.779 120.300 0.188 0.000 2.359 319 Y HA 0.266 4.818 4.550 0.004 0.000 0.330 319 Y C -0.415 175.507 175.900 0.037 0.000 1.143 319 Y CA -0.349 57.773 58.100 0.036 0.000 1.318 319 Y CB 0.669 39.155 38.460 0.043 0.000 1.234 319 Y HN 0.576 nan 8.280 nan 0.000 0.522 320 D N 8.660 128.589 120.400 -0.785 0.000 2.453 320 D HA 0.242 4.884 4.640 0.004 0.000 0.238 320 D C -1.933 173.795 176.300 -0.953 0.000 1.088 320 D CA -2.475 51.175 54.000 -0.583 0.000 0.854 320 D CB 1.894 42.497 40.800 -0.328 0.000 1.076 320 D HN 0.400 nan 8.370 nan 0.000 0.533 321 P HA -0.157 nan 4.420 nan 0.000 0.219 321 P C 0.941 178.152 177.300 -0.147 0.000 1.146 321 P CA 0.816 63.820 63.100 -0.161 0.000 0.808 321 P CB 0.212 32.014 31.700 0.170 0.000 0.779 322 S N -2.672 112.926 115.700 -0.169 0.000 2.631 322 S HA 0.113 4.585 4.470 0.004 0.000 0.217 322 S C 0.786 175.298 174.600 -0.146 0.000 0.958 322 S CA -0.134 57.996 58.200 -0.116 0.000 0.920 322 S CB -0.370 62.779 63.200 -0.085 0.000 0.776 322 S HN -0.081 nan 8.310 nan 0.000 0.517 323 K N 1.839 122.103 120.400 -0.228 0.000 2.318 323 K HA 0.447 4.769 4.320 0.004 0.000 0.249 323 K C -1.224 175.240 176.600 -0.226 0.000 0.942 323 K CA -0.688 55.471 56.287 -0.214 0.000 0.808 323 K CB 1.187 33.546 32.500 -0.234 0.000 1.189 323 K HN 0.085 nan 8.250 nan 0.000 0.428 324 D N 1.264 121.554 120.400 -0.183 0.000 2.443 324 D HA 0.029 4.671 4.640 0.004 0.000 0.239 324 D C -0.349 175.796 176.300 -0.259 0.000 1.136 324 D CA -0.112 53.776 54.000 -0.186 0.000 0.879 324 D CB 0.536 41.240 40.800 -0.159 0.000 1.195 324 D HN 0.075 nan 8.370 nan 0.000 0.443 325 L N 3.946 125.008 121.223 -0.269 0.000 2.259 325 L HA 0.290 4.632 4.340 0.004 0.000 0.288 325 L C -0.779 175.832 176.870 -0.433 0.000 1.051 325 L CA -0.412 54.209 54.840 -0.365 0.000 0.824 325 L CB 0.529 42.396 42.059 -0.320 0.000 1.206 325 L HN 0.213 nan 8.230 nan 0.000 0.429 326 I N 3.996 124.212 120.570 -0.591 0.000 2.499 326 I HA 0.656 4.828 4.170 0.004 0.000 0.296 326 I C 0.313 176.044 176.117 -0.643 0.000 0.992 326 I CA -0.186 60.724 61.300 -0.650 0.000 1.297 326 I CB 1.509 38.987 38.000 -0.870 0.000 1.410 326 I HN 0.644 nan 8.210 nan 0.000 0.507 327 A N 4.948 127.465 122.820 -0.505 0.000 2.353 327 A HA 0.737 5.059 4.320 0.004 0.000 0.299 327 A C -0.777 176.725 177.584 -0.138 0.000 1.089 327 A CA -0.607 51.176 52.037 -0.423 0.000 0.736 327 A CB 0.756 19.163 19.000 -0.989 0.000 1.195 327 A HN 0.700 nan 8.150 nan 0.000 0.447 328 E N 2.181 122.421 120.200 0.066 0.000 2.187 328 E HA 0.598 4.950 4.350 0.004 0.000 0.268 328 E C -1.136 175.576 176.600 0.187 0.000 0.896 328 E CA -0.444 56.047 56.400 0.153 0.000 0.766 328 E CB 2.347 32.185 29.700 0.230 0.000 1.142 328 E HN 0.625 nan 8.360 nan 0.000 0.408 329 I N 1.992 122.679 120.570 0.196 0.000 2.603 329 I HA 0.264 4.436 4.170 0.004 0.000 0.300 329 I C -0.608 175.666 176.117 0.260 0.000 1.017 329 I CA -0.949 60.505 61.300 0.256 0.000 1.098 329 I CB 1.874 40.026 38.000 0.252 0.000 1.279 329 I HN 0.333 nan 8.210 nan 0.000 0.437 330 Q N 3.522 123.498 119.800 0.292 0.000 2.375 330 Q HA 0.339 4.681 4.340 0.004 0.000 0.271 330 Q C -0.794 175.343 176.000 0.229 0.000 1.074 330 Q CA -0.819 55.116 55.803 0.220 0.000 0.808 330 Q CB 2.339 31.155 28.738 0.129 0.000 1.327 330 Q HN 0.316 nan 8.270 nan 0.000 0.441 331 K N 2.016 122.428 120.400 0.021 0.000 2.219 331 K HA 0.051 4.374 4.320 0.004 0.000 0.280 331 K C 0.305 176.669 176.600 -0.393 0.000 1.104 331 K CA 0.047 56.018 56.287 -0.527 0.000 0.925 331 K CB 0.587 32.762 32.500 -0.542 0.000 1.261 331 K HN 0.503 nan 8.250 nan 0.000 0.445 332 Q N 2.945 122.519 119.800 -0.377 0.000 2.167 332 Q HA 0.056 4.398 4.340 0.004 0.000 0.202 332 Q C 0.201 176.053 176.000 -0.247 0.000 0.970 332 Q CA 1.513 57.186 55.803 -0.216 0.000 0.855 332 Q CB 0.184 28.853 28.738 -0.115 0.000 0.911 332 Q HN 0.965 nan 8.270 nan 0.000 0.438 333 G N -1.387 107.191 108.800 -0.369 0.000 2.484 333 G HA2 -0.027 3.936 3.960 0.004 0.000 0.685 333 G HA3 -0.027 3.936 3.960 0.004 0.000 0.685 333 G C -1.083 173.692 174.900 -0.208 0.000 1.294 333 G CA -0.392 44.548 45.100 -0.267 0.000 0.879 333 G HN 0.037 nan 8.290 nan 0.000 0.646 334 Q N -1.554 118.157 119.800 -0.148 0.000 2.450 334 Q HA -0.217 4.125 4.340 0.004 0.000 0.255 334 Q C 1.637 177.600 176.000 -0.062 0.000 1.003 334 Q CA 3.071 58.822 55.803 -0.087 0.000 1.097 334 Q CB -1.742 26.956 28.738 -0.065 0.000 1.544 334 Q HN 2.960 nan 8.270 nan 0.000 0.531 335 G N -0.530 108.215 108.800 -0.092 0.000 2.130 335 G HA2 -0.271 3.691 3.960 0.004 0.000 0.216 335 G HA3 -0.271 3.691 3.960 0.004 0.000 0.216 335 G C -0.167 174.779 174.900 0.078 0.000 0.999 335 G CA 0.331 45.463 45.100 0.053 0.000 0.686 335 G HN 0.336 nan 8.290 nan 0.000 0.515 336 Q N -1.196 118.504 119.800 -0.166 0.000 2.353 336 Q HA 0.678 5.021 4.340 0.004 0.000 0.268 336 Q C -0.774 175.078 176.000 -0.246 0.000 1.045 336 Q CA -0.780 55.001 55.803 -0.037 0.000 0.811 336 Q CB 1.649 30.364 28.738 -0.038 0.000 1.305 336 Q HN 0.348 nan 8.270 nan 0.000 0.447 337 W N 0.466 121.858 121.300 0.153 0.000 2.975 337 W HA 0.618 5.280 4.660 0.004 0.000 0.342 337 W C -0.427 176.183 176.519 0.152 0.000 1.168 337 W CA -0.575 56.865 57.345 0.160 0.000 1.141 337 W CB 1.621 31.206 29.460 0.209 0.000 1.445 337 W HN 0.524 nan 8.180 nan 0.000 0.560 338 T N -0.879 113.888 114.554 0.355 0.000 2.909 338 T HA 0.796 5.148 4.350 0.004 0.000 0.299 338 T C -1.305 173.491 174.700 0.161 0.000 1.073 338 T CA -0.814 61.369 62.100 0.137 0.000 0.999 338 T CB 1.848 70.706 68.868 -0.018 0.000 1.098 338 T HN 0.560 nan 8.240 nan 0.000 0.477 339 Y N -0.483 119.811 120.300 -0.009 0.000 2.644 339 Y HA 0.866 5.418 4.550 0.003 0.000 0.338 339 Y C -1.540 174.316 175.900 -0.073 0.000 1.119 339 Y CA -1.457 56.630 58.100 -0.022 0.000 1.060 339 Y CB 1.494 39.975 38.460 0.036 0.000 1.294 339 Y HN 0.642 nan 8.280 nan 0.000 0.472 340 Q N 1.438 121.376 119.800 0.231 0.000 2.309 340 Q HA 0.607 4.950 4.340 0.004 0.000 0.273 340 Q C -1.696 174.473 176.000 0.282 0.000 1.040 340 Q CA -0.507 55.420 55.803 0.206 0.000 0.834 340 Q CB 3.125 31.963 28.738 0.166 0.000 1.345 340 Q HN 0.743 nan 8.270 nan 0.000 0.414 341 I N 3.543 124.256 120.570 0.238 0.000 2.382 341 I HA 0.583 4.755 4.170 0.004 0.000 0.286 341 I C -1.055 175.091 176.117 0.047 0.000 1.002 341 I CA -0.991 60.327 61.300 0.029 0.000 1.135 341 I CB 0.513 38.508 38.000 -0.008 0.000 1.288 341 I HN 0.675 nan 8.210 nan 0.000 0.448 342 Y N 3.181 123.418 120.300 -0.105 0.000 2.655 342 Y HA 0.527 5.079 4.550 0.003 0.000 0.336 342 Y C -0.176 175.633 175.900 -0.152 0.000 1.154 342 Y CA -0.888 57.150 58.100 -0.103 0.000 1.055 342 Y CB 1.226 39.672 38.460 -0.024 0.000 1.295 342 Y HN 0.417 nan 8.280 nan 0.000 0.465 343 Q N -0.095 119.642 119.800 -0.105 0.000 2.422 343 Q HA 0.233 4.575 4.340 0.004 0.000 0.255 343 Q C -0.608 175.407 176.000 0.025 0.000 0.864 343 Q CA 0.066 55.754 55.803 -0.191 0.000 0.968 343 Q CB 1.600 30.201 28.738 -0.228 0.000 1.130 343 Q HN 0.718 nan 8.270 nan 0.000 0.556 344 E N 1.537 121.838 120.200 0.169 0.000 2.199 344 E HA 0.292 4.644 4.350 0.004 0.000 0.265 344 E C -2.648 174.013 176.600 0.103 0.000 0.882 344 E CA -2.760 53.702 56.400 0.104 0.000 0.759 344 E CB 1.689 31.385 29.700 -0.007 0.000 1.148 344 E HN -0.211 nan 8.360 nan 0.000 0.412 345 P HA -0.150 nan 4.420 nan 0.000 0.262 345 P C -0.361 176.696 177.300 -0.404 0.000 1.151 345 P CA 1.210 64.019 63.100 -0.486 0.000 0.757 345 P CB -0.049 31.271 31.700 -0.634 0.000 0.754 346 F N -0.524 119.198 119.950 -0.380 0.000 2.594 346 F HA -0.329 4.200 4.527 0.003 0.000 0.577 346 F C 0.909 176.595 175.800 -0.190 0.000 0.509 346 F CA 0.639 58.485 58.000 -0.257 0.000 0.935 346 F CB -1.116 37.739 39.000 -0.242 0.000 1.720 346 F HN 0.342 nan 8.300 nan 0.000 0.260 347 K N 2.826 123.249 120.400 0.039 0.000 2.155 347 K HA 0.145 4.468 4.320 0.004 0.000 0.240 347 K C -0.262 176.397 176.600 0.099 0.000 1.193 347 K CA -0.139 56.162 56.287 0.022 0.000 1.104 347 K CB -0.149 32.349 32.500 -0.003 0.000 1.558 347 K HN 0.148 nan 8.250 nan 0.000 0.313 348 N N 2.563 121.327 118.700 0.106 0.000 2.497 348 N HA 0.047 4.789 4.740 0.004 0.000 0.271 348 N C 1.010 176.600 175.510 0.134 0.000 1.142 348 N CA 0.021 53.178 53.050 0.178 0.000 0.965 348 N CB 1.279 39.873 38.487 0.180 0.000 1.077 348 N HN 0.329 nan 8.380 nan 0.000 0.462 349 L N 0.999 122.305 121.223 0.138 0.000 2.249 349 L HA 0.121 4.463 4.340 0.004 0.000 0.207 349 L C 1.005 178.043 176.870 0.281 0.000 1.090 349 L CA 0.862 55.803 54.840 0.168 0.000 0.802 349 L CB 0.091 42.172 42.059 0.037 0.000 0.947 349 L HN 0.494 nan 8.230 nan 0.000 0.453 350 K N -0.481 120.083 120.400 0.273 0.000 2.556 350 K HA 0.410 4.732 4.320 0.004 0.000 0.274 350 K C -1.419 175.306 176.600 0.207 0.000 0.966 350 K CA -0.496 55.965 56.287 0.289 0.000 0.865 350 K CB 2.295 35.049 32.500 0.423 0.000 1.444 350 K HN -0.080 nan 8.250 nan 0.000 0.433 351 T N -0.837 113.778 114.554 0.101 0.000 3.105 351 T HA 0.751 5.103 4.350 0.004 0.000 0.321 351 T C -0.406 174.112 174.700 -0.303 0.000 1.135 351 T CA -0.576 61.461 62.100 -0.104 0.000 1.053 351 T CB 1.636 70.502 68.868 -0.003 0.000 1.133 351 T HN 0.742 nan 8.240 nan 0.000 0.463 352 G N 1.503 109.735 108.800 -0.947 0.000 2.721 352 G HA2 0.812 4.774 3.960 0.004 0.000 0.296 352 G HA3 0.812 4.774 3.960 0.004 0.000 0.296 352 G C -1.831 172.581 174.900 -0.814 0.000 1.383 352 G CA -1.159 43.463 45.100 -0.797 0.000 0.788 352 G HN 1.000 nan 8.290 nan 0.000 0.500 353 K N -1.726 118.558 120.400 -0.192 0.000 2.509 353 K HA 0.741 5.064 4.320 0.004 0.000 0.266 353 K C -2.210 174.600 176.600 0.351 0.000 0.987 353 K CA -1.092 55.252 56.287 0.095 0.000 0.868 353 K CB 2.738 35.280 32.500 0.070 0.000 1.421 353 K HN 0.588 nan 8.250 nan 0.000 0.444 354 Y N 0.147 120.607 120.300 0.266 0.000 2.433 354 Y HA 0.590 5.142 4.550 0.003 0.000 0.337 354 Y C -1.926 174.140 175.900 0.276 0.000 1.026 354 Y CA -0.426 57.823 58.100 0.248 0.000 1.037 354 Y CB 2.455 41.052 38.460 0.229 0.000 1.245 354 Y HN 0.922 nan 8.280 nan 0.000 0.443 355 A N 7.148 129.787 122.820 -0.302 0.000 2.335 355 A HA 0.651 4.973 4.320 0.004 0.000 0.304 355 A C -0.554 176.811 177.584 -0.366 0.000 1.118 355 A CA -0.866 51.074 52.037 -0.161 0.000 0.757 355 A CB 0.754 19.707 19.000 -0.079 0.000 1.188 355 A HN 1.018 nan 8.150 nan 0.000 0.460 363 N N -1.510 117.163 118.700 -0.046 0.000 3.185 363 N HA 0.404 5.146 4.740 0.004 0.000 0.238 363 N C -0.323 175.203 175.510 0.027 0.000 1.451 363 N CA -0.712 52.321 53.050 -0.027 0.000 0.888 363 N CB 0.224 38.655 38.487 -0.093 0.000 1.413 363 N HN 0.420 nan 8.380 nan 0.000 0.511 364 D N -0.023 120.446 120.400 0.116 0.000 2.126 364 D HA -0.162 4.481 4.640 0.004 0.000 0.190 364 D C 1.697 178.097 176.300 0.167 0.000 1.001 364 D CA 1.794 55.978 54.000 0.306 0.000 0.841 364 D CB -0.369 40.612 40.800 0.301 0.000 0.949 364 D HN 0.358 nan 8.370 nan 0.000 0.446 365 V N 1.002 120.942 119.914 0.043 0.000 2.233 365 V HA -0.285 3.837 4.120 0.004 0.000 0.247 365 V C 2.473 178.426 176.094 -0.234 0.000 1.050 365 V CA 2.000 64.301 62.300 0.001 0.000 1.010 365 V CB -0.567 31.286 31.823 0.050 0.000 0.637 365 V HN 0.226 nan 8.190 nan 0.000 0.444 366 K N -0.288 119.729 120.400 -0.639 0.000 2.015 366 K HA -0.312 4.010 4.320 0.004 0.000 0.216 366 K C 2.299 178.679 176.600 -0.367 0.000 1.052 366 K CA 2.395 58.114 56.287 -0.947 0.000 0.937 366 K CB -0.289 31.643 32.500 -0.947 0.000 0.719 366 K HN 0.568 nan 8.250 nan 0.000 0.446 367 Q N 0.618 120.294 119.800 -0.207 0.000 2.029 367 Q HA -0.227 4.115 4.340 0.004 0.000 0.209 367 Q C 2.323 178.052 176.000 -0.452 0.000 0.999 367 Q CA 2.049 57.775 55.803 -0.128 0.000 0.857 367 Q CB -0.324 28.506 28.738 0.152 0.000 0.926 367 Q HN 0.407 nan 8.270 nan 0.000 0.415 368 L N 0.740 121.613 121.223 -0.583 0.000 2.021 368 L HA -0.255 4.087 4.340 0.004 0.000 0.215 368 L C 2.769 179.495 176.870 -0.240 0.000 1.074 368 L CA 2.147 56.588 54.840 -0.665 0.000 0.760 368 L CB -0.843 41.009 42.059 -0.344 0.000 0.889 368 L HN 0.544 nan 8.230 nan 0.000 0.433 369 T N -3.536 111.036 114.554 0.030 0.000 2.833 369 T HA -0.224 4.128 4.350 0.004 0.000 0.269 369 T C 1.504 176.208 174.700 0.007 0.000 1.054 369 T CA 1.488 63.729 62.100 0.235 0.000 1.135 369 T CB -0.359 68.656 68.868 0.244 0.000 0.869 369 T HN 0.481 nan 8.240 nan 0.000 0.466 370 E N 1.619 121.710 120.200 -0.181 0.000 2.017 370 E HA 0.010 4.362 4.350 0.004 0.000 0.193 370 E C 2.801 179.089 176.600 -0.520 0.000 0.997 370 E CA 1.012 57.248 56.400 -0.274 0.000 0.804 370 E CB -0.497 29.086 29.700 -0.195 0.000 0.757 370 E HN 0.660 nan 8.360 nan 0.000 0.448 371 A N 1.386 123.674 122.820 -0.888 0.000 1.884 371 A HA -0.223 4.099 4.320 0.004 0.000 0.219 371 A C 2.585 179.921 177.584 -0.413 0.000 1.197 371 A CA 1.808 53.289 52.037 -0.928 0.000 0.637 371 A CB -1.098 17.416 19.000 -0.811 0.000 0.827 371 A HN 0.128 nan 8.150 nan 0.000 0.450 372 V N 0.103 119.842 119.914 -0.291 0.000 2.220 372 V HA -0.419 3.703 4.120 0.004 0.000 0.250 372 V C 2.725 178.766 176.094 -0.089 0.000 1.056 372 V CA 2.591 64.729 62.300 -0.270 0.000 1.016 372 V CB -1.129 30.557 31.823 -0.229 0.000 0.639 372 V HN 0.708 nan 8.190 nan 0.000 0.446 373 Q N -0.329 119.453 119.800 -0.030 0.000 2.112 373 Q HA -0.296 4.046 4.340 0.004 0.000 0.206 373 Q C 2.416 178.499 176.000 0.140 0.000 0.987 373 Q CA 2.014 57.855 55.803 0.063 0.000 0.858 373 Q CB -0.372 28.220 28.738 -0.243 0.000 0.905 373 Q HN 0.622 nan 8.270 nan 0.000 0.420 374 K N 1.221 121.605 120.400 -0.027 0.000 2.026 374 K HA -0.160 4.162 4.320 0.004 0.000 0.208 374 K C 1.977 178.516 176.600 -0.102 0.000 1.048 374 K CA 1.229 57.493 56.287 -0.037 0.000 0.929 374 K CB -0.114 32.315 32.500 -0.119 0.000 0.713 374 K HN 0.197 nan 8.250 nan 0.000 0.439 375 I N 1.251 121.732 120.570 -0.148 0.000 2.286 375 I HA -0.234 3.938 4.170 0.004 0.000 0.248 375 I C 2.100 178.184 176.117 -0.055 0.000 1.115 375 I CA 1.411 62.581 61.300 -0.216 0.000 1.392 375 I CB -0.535 37.331 38.000 -0.223 0.000 1.065 375 I HN 0.249 nan 8.210 nan 0.000 0.418 376 T N -0.352 114.274 114.554 0.120 0.000 2.701 376 T HA -0.168 4.184 4.350 0.004 0.000 0.263 376 T C 1.959 176.517 174.700 -0.236 0.000 1.040 376 T CA 1.951 64.007 62.100 -0.073 0.000 1.147 376 T CB -0.567 68.112 68.868 -0.315 0.000 0.865 376 T HN 0.286 nan 8.240 nan 0.000 0.426 377 T N 1.889 116.415 114.554 -0.047 0.000 2.624 377 T HA -0.172 4.180 4.350 0.004 0.000 0.268 377 T C 1.982 176.668 174.700 -0.022 0.000 1.041 377 T CA 1.669 63.826 62.100 0.095 0.000 1.159 377 T CB -0.401 68.661 68.868 0.323 0.000 0.863 377 T HN 0.520 nan 8.240 nan 0.000 0.434 378 E N 0.419 120.544 120.200 -0.125 0.000 2.049 378 E HA -0.130 4.222 4.350 0.004 0.000 0.198 378 E C 2.638 179.143 176.600 -0.159 0.000 1.007 378 E CA 1.466 57.728 56.400 -0.231 0.000 0.809 378 E CB -0.160 29.210 29.700 -0.549 0.000 0.749 378 E HN 0.357 nan 8.360 nan 0.000 0.450 379 S N 0.879 116.526 115.700 -0.088 0.000 2.368 379 S HA -0.229 4.243 4.470 0.004 0.000 0.226 379 S C 2.032 176.584 174.600 -0.080 0.000 1.044 379 S CA 1.235 59.502 58.200 0.112 0.000 1.062 379 S CB -0.395 62.850 63.200 0.075 0.000 0.931 379 S HN 0.218 nan 8.310 nan 0.000 0.440 380 I N 1.228 121.629 120.570 -0.280 0.000 2.069 380 I HA -0.220 3.952 4.170 0.004 0.000 0.237 380 I C 2.278 178.206 176.117 -0.315 0.000 1.053 380 I CA 1.318 62.347 61.300 -0.452 0.000 1.311 380 I CB -0.829 36.722 38.000 -0.748 0.000 1.030 380 I HN 0.152 nan 8.210 nan 0.000 0.398 381 V N 1.112 120.862 119.914 -0.274 0.000 2.370 381 V HA -0.308 3.815 4.120 0.004 0.000 0.252 381 V C 2.179 178.195 176.094 -0.130 0.000 1.068 381 V CA 2.069 64.281 62.300 -0.147 0.000 1.061 381 V CB -0.533 31.335 31.823 0.075 0.000 0.656 381 V HN 0.355 nan 8.190 nan 0.000 0.455 382 I N -2.052 118.340 120.570 -0.297 0.000 2.270 382 I HA -0.099 4.073 4.170 0.004 0.000 0.239 382 I C 2.208 177.988 176.117 -0.563 0.000 1.080 382 I CA 1.388 62.328 61.300 -0.601 0.000 1.383 382 I CB -0.263 36.930 38.000 -1.346 0.000 1.097 382 I HN 0.345 nan 8.210 nan 0.000 0.420 383 W N 0.294 121.436 121.300 -0.265 0.000 3.013 383 W HA 0.347 5.009 4.660 0.003 0.000 0.280 383 W C 1.432 177.425 176.519 -0.878 0.000 1.249 383 W CA 0.796 57.787 57.345 -0.590 0.000 1.577 383 W CB -0.322 28.727 29.460 -0.684 0.000 1.057 383 W HN 0.365 nan 8.180 nan 0.000 0.613 384 G N 1.579 110.016 108.800 -0.604 0.000 2.132 384 G HA2 -0.256 3.706 3.960 0.004 0.000 0.234 384 G HA3 -0.256 3.706 3.960 0.004 0.000 0.234 384 G C 0.045 174.906 174.900 -0.066 0.000 0.989 384 G CA 0.085 44.901 45.100 -0.472 0.000 0.676 384 G HN 0.208 nan 8.290 nan 0.000 0.522 385 K N 0.170 120.526 120.400 -0.074 0.000 2.477 385 K HA 0.597 4.919 4.320 0.004 0.000 0.255 385 K C 0.116 176.639 176.600 -0.128 0.000 0.952 385 K CA -0.280 56.005 56.287 -0.003 0.000 0.826 385 K CB 1.855 34.389 32.500 0.057 0.000 1.331 385 K HN 0.291 nan 8.250 nan 0.000 0.437 386 T N -0.135 114.335 114.554 -0.139 0.000 2.856 386 T HA 0.386 4.739 4.350 0.004 0.000 0.292 386 T C -1.960 172.663 174.700 -0.128 0.000 0.980 386 T CA -1.386 60.592 62.100 -0.205 0.000 1.091 386 T CB 0.970 69.731 68.868 -0.179 0.000 0.936 386 T HN 0.272 nan 8.240 nan 0.000 0.503 387 P HA 0.347 nan 4.420 nan 0.000 0.282 387 P C -0.945 176.206 177.300 -0.248 0.000 1.287 387 P CA -0.777 62.138 63.100 -0.307 0.000 0.792 387 P CB 0.772 32.149 31.700 -0.539 0.000 1.163 388 K N 1.158 121.380 120.400 -0.296 0.000 2.367 388 K HA 0.323 4.645 4.320 0.004 0.000 0.263 388 K C -1.103 175.380 176.600 -0.194 0.000 1.000 388 K CA -0.720 55.476 56.287 -0.151 0.000 0.891 388 K CB -0.376 32.035 32.500 -0.148 0.000 1.117 388 K HN 0.248 nan 8.250 nan 0.000 0.443 389 F N 2.423 122.292 119.950 -0.135 0.000 2.389 389 F HA 0.326 4.855 4.527 0.004 0.000 0.337 389 F C 0.926 176.625 175.800 -0.167 0.000 1.112 389 F CA -0.146 57.773 58.000 -0.134 0.000 1.192 389 F CB 0.865 39.792 39.000 -0.122 0.000 1.185 389 F HN 0.189 nan 8.300 nan 0.000 0.552 390 K N 4.065 124.493 120.400 0.046 0.000 2.464 390 K HA 0.451 4.773 4.320 0.004 0.000 0.252 390 K C -1.222 175.359 176.600 -0.031 0.000 1.000 390 K CA -0.349 55.920 56.287 -0.030 0.000 0.951 390 K CB 1.033 33.546 32.500 0.022 0.000 1.183 390 K HN 0.473 nan 8.250 nan 0.000 0.445 391 L N 4.684 125.792 121.223 -0.192 0.000 2.312 391 L HA 0.353 4.695 4.340 0.004 0.000 0.281 391 L C -1.827 175.023 176.870 -0.034 0.000 1.070 391 L CA -1.924 52.792 54.840 -0.207 0.000 0.805 391 L CB 0.763 42.466 42.059 -0.593 0.000 1.174 391 L HN 0.362 nan 8.230 nan 0.000 0.434 392 P HA 0.305 nan 4.420 nan 0.000 0.219 392 P C -0.578 176.820 177.300 0.162 0.000 1.847 392 P CA 0.252 63.432 63.100 0.135 0.000 1.059 392 P CB 0.845 32.651 31.700 0.177 0.000 1.900 393 I N -0.194 120.479 120.570 0.171 0.000 3.493 393 I HA 0.341 4.513 4.170 0.004 0.000 0.315 393 I C -1.375 174.808 176.117 0.110 0.000 1.202 393 I CA -1.360 60.042 61.300 0.169 0.000 0.943 393 I CB 2.811 40.929 38.000 0.196 0.000 1.349 393 I HN -0.134 nan 8.210 nan 0.000 0.480 394 Q N 1.694 121.501 119.800 0.012 0.000 2.322 394 Q HA 0.255 4.597 4.340 0.004 0.000 0.265 394 Q C 0.287 176.051 176.000 -0.393 0.000 0.985 394 Q CA -0.386 55.344 55.803 -0.121 0.000 0.849 394 Q CB 2.143 30.875 28.738 -0.010 0.000 1.274 394 Q HN 0.478 nan 8.270 nan 0.000 0.449 395 K N 2.316 122.236 120.400 -0.800 0.000 2.049 395 K HA -0.335 3.987 4.320 0.004 0.000 0.219 395 K C 1.007 177.332 176.600 -0.458 0.000 1.056 395 K CA 2.447 58.078 56.287 -1.093 0.000 0.946 395 K CB 0.233 32.343 32.500 -0.650 0.000 0.723 395 K HN 0.561 nan 8.250 nan 0.000 0.453 396 E N -0.366 119.750 120.200 -0.141 0.000 2.070 396 E HA -0.185 4.167 4.350 0.004 0.000 0.197 396 E C 2.024 178.633 176.600 0.015 0.000 1.004 396 E CA 2.158 58.599 56.400 0.068 0.000 0.805 396 E CB -0.433 29.358 29.700 0.152 0.000 0.744 396 E HN 0.420 nan 8.360 nan 0.000 0.451 397 T N 0.243 114.825 114.554 0.048 0.000 2.643 397 T HA -0.183 4.170 4.350 0.004 0.000 0.264 397 T C 1.360 176.172 174.700 0.186 0.000 1.045 397 T CA 1.186 63.402 62.100 0.193 0.000 1.155 397 T CB -0.578 68.443 68.868 0.255 0.000 0.863 397 T HN 0.397 nan 8.240 nan 0.000 0.420 398 W N 2.300 123.528 121.300 -0.120 0.000 2.317 398 W HA -0.181 4.481 4.660 0.003 0.000 0.318 398 W C 1.847 178.264 176.519 -0.171 0.000 1.227 398 W CA 1.415 58.670 57.345 -0.150 0.000 1.269 398 W CB -0.175 29.096 29.460 -0.315 0.000 1.155 398 W HN 0.230 nan 8.180 nan 0.000 0.484 399 E N -0.242 119.753 120.200 -0.341 0.000 2.331 399 E HA -0.149 4.203 4.350 0.004 0.000 0.199 399 E C 1.960 178.162 176.600 -0.663 0.000 1.008 399 E CA 1.705 57.658 56.400 -0.746 0.000 0.843 399 E CB -0.482 28.140 29.700 -1.796 0.000 0.761 399 E HN 0.309 nan 8.360 nan 0.000 0.507 400 T N -0.984 113.325 114.554 -0.408 0.000 2.866 400 T HA -0.060 4.293 4.350 0.004 0.000 0.250 400 T C 1.182 175.491 174.700 -0.651 0.000 1.033 400 T CA 0.849 62.644 62.100 -0.509 0.000 1.145 400 T CB -0.166 68.295 68.868 -0.678 0.000 0.866 400 T HN 0.310 nan 8.240 nan 0.000 0.434 401 W N 1.078 122.316 121.300 -0.102 0.000 3.103 401 W HA 0.291 4.953 4.660 0.003 0.000 0.325 401 W C 1.961 178.353 176.519 -0.212 0.000 1.170 401 W CA -1.284 55.994 57.345 -0.112 0.000 1.712 401 W CB -0.320 29.206 29.460 0.110 0.000 1.068 401 W HN 0.339 nan 8.180 nan 0.000 0.592 402 W N 1.936 122.959 121.300 -0.461 0.000 2.318 402 W HA -0.242 4.419 4.660 0.003 0.000 0.313 402 W C 1.546 177.864 176.519 -0.336 0.000 1.221 402 W CA 2.450 59.339 57.345 -0.761 0.000 1.266 402 W CB -1.880 26.477 29.460 -1.838 0.000 1.150 402 W HN -0.016 nan 8.180 nan 0.000 0.496 403 T N -1.196 112.518 114.554 -1.401 0.000 3.025 403 T HA -0.155 4.197 4.350 0.004 0.000 0.270 403 T C 1.478 175.893 174.700 -0.476 0.000 1.126 403 T CA 1.426 62.823 62.100 -1.172 0.000 1.105 403 T CB -0.344 67.841 68.868 -1.138 0.000 0.884 403 T HN 0.097 nan 8.240 nan 0.000 0.522 404 E N 0.977 120.932 120.200 -0.408 0.000 2.152 404 E HA -0.024 4.328 4.350 0.004 0.000 0.192 404 E C 0.719 176.981 176.600 -0.563 0.000 0.983 404 E CA 1.062 57.159 56.400 -0.505 0.000 0.818 404 E CB -0.057 29.200 29.700 -0.738 0.000 0.758 404 E HN 0.855 nan 8.360 nan 0.000 0.467 405 Y N -2.395 117.904 120.300 -0.001 0.000 2.527 405 Y HA 0.171 4.723 4.550 0.003 0.000 0.247 405 Y C 0.710 176.641 175.900 0.052 0.000 1.138 405 Y CA -0.974 57.136 58.100 0.017 0.000 1.228 405 Y CB -0.097 38.373 38.460 0.017 0.000 1.252 405 Y HN -0.003 nan 8.280 nan 0.000 0.531 406 W N 3.548 124.841 121.300 -0.011 0.000 2.190 406 W HA 0.172 4.834 4.660 0.003 0.000 0.330 406 W C 0.060 176.553 176.519 -0.045 0.000 1.299 406 W CA 0.577 57.925 57.345 0.004 0.000 1.215 406 W CB 1.091 30.540 29.460 -0.019 0.000 1.147 406 W HN 0.279 nan 8.180 nan 0.000 0.563 407 Q N 3.115 122.596 119.800 -0.531 0.000 2.215 407 Q HA 0.162 4.504 4.340 0.004 0.000 0.257 407 Q C 0.783 176.463 176.000 -0.534 0.000 0.792 407 Q CA -0.176 55.418 55.803 -0.348 0.000 0.958 407 Q CB 1.031 29.656 28.738 -0.188 0.000 1.158 407 Q HN 0.469 nan 8.270 nan 0.000 0.490 408 A N 1.266 123.424 122.820 -1.104 0.000 2.455 408 A HA 0.108 4.430 4.320 0.004 0.000 0.244 408 A C 1.199 178.483 177.584 -0.500 0.000 1.099 408 A CA 0.941 52.286 52.037 -1.152 0.000 0.786 408 A CB 0.120 17.777 19.000 -2.239 0.000 1.051 408 A HN 0.309 nan 8.150 nan 0.000 0.508 409 T N -2.830 111.334 114.554 -0.648 0.000 3.023 409 T HA 0.229 4.581 4.350 0.004 0.000 0.253 409 T C 0.357 175.106 174.700 0.080 0.000 1.038 409 T CA -0.004 61.994 62.100 -0.170 0.000 0.962 409 T CB -0.257 68.519 68.868 -0.152 0.000 1.018 409 T HN 0.710 nan 8.240 nan 0.000 0.521 410 W N 0.530 122.063 121.300 0.389 0.000 2.703 410 W HA 0.787 5.449 4.660 0.003 0.000 0.359 410 W C -1.160 175.631 176.519 0.454 0.000 1.168 410 W CA -1.827 55.740 57.345 0.369 0.000 1.177 410 W CB 0.811 30.503 29.460 0.386 0.000 1.434 410 W HN -0.132 nan 8.180 nan 0.000 0.618 411 I N 2.810 123.780 120.570 0.667 0.000 2.534 411 I HA 0.190 4.362 4.170 0.004 0.000 0.286 411 I C -2.087 174.045 176.117 0.025 0.000 1.094 411 I CA -2.174 59.274 61.300 0.247 0.000 1.055 411 I CB 2.221 40.096 38.000 -0.207 0.000 1.225 411 I HN -0.042 nan 8.210 nan 0.000 0.435 412 P HA 0.204 nan 4.420 nan 0.000 0.274 412 P C -0.723 176.350 177.300 -0.378 0.000 1.256 412 P CA -0.288 62.788 63.100 -0.041 0.000 0.795 412 P CB 0.966 32.799 31.700 0.221 0.000 1.038 413 E N -0.075 119.979 120.200 -0.243 0.000 2.249 413 E HA 0.282 4.634 4.350 0.004 0.000 0.280 413 E C -0.709 175.741 176.600 -0.249 0.000 1.016 413 E CA -0.271 55.893 56.400 -0.393 0.000 0.830 413 E CB 0.522 30.097 29.700 -0.208 0.000 1.081 413 E HN 0.409 nan 8.360 nan 0.000 0.395 414 W N 1.423 122.578 121.300 -0.242 0.000 2.967 414 W HA 0.688 5.351 4.660 0.005 0.000 0.342 414 W C -0.554 175.649 176.519 -0.526 0.000 1.162 414 W CA -1.098 55.990 57.345 -0.428 0.000 1.085 414 W CB 0.644 29.660 29.460 -0.739 0.000 1.460 414 W HN 0.348 nan 8.180 nan 0.000 0.584 415 E N 0.078 120.026 120.200 -0.419 0.000 2.390 415 E HA 0.482 4.834 4.350 0.004 0.000 0.280 415 E C -2.122 174.028 176.600 -0.749 0.000 0.992 415 E CA -0.761 55.374 56.400 -0.441 0.000 0.790 415 E CB 1.973 31.586 29.700 -0.146 0.000 1.248 415 E HN 0.339 nan 8.360 nan 0.000 0.447 416 F N 2.072 121.996 119.950 -0.042 0.000 2.469 416 F HA 0.575 5.105 4.527 0.004 0.000 0.332 416 F C 0.090 175.882 175.800 -0.012 0.000 1.103 416 F CA -0.682 57.273 58.000 -0.075 0.000 0.979 416 F CB 1.772 40.716 39.000 -0.094 0.000 1.137 416 F HN 0.236 nan 8.300 nan 0.000 0.463 417 V N -0.529 119.467 119.914 0.137 0.000 3.159 417 V HA 0.601 4.723 4.120 0.004 0.000 0.308 417 V C -1.255 174.901 176.094 0.103 0.000 1.190 417 V CA -1.143 61.222 62.300 0.108 0.000 1.037 417 V CB 2.201 34.072 31.823 0.079 0.000 1.060 417 V HN 0.661 nan 8.190 nan 0.000 0.437 418 N N 1.264 120.016 118.700 0.087 0.000 2.422 418 N HA 0.402 5.144 4.740 0.004 0.000 0.266 418 N C -0.286 175.264 175.510 0.066 0.000 1.007 418 N CA -0.254 52.840 53.050 0.073 0.000 0.941 418 N CB 1.652 40.175 38.487 0.060 0.000 1.115 418 N HN 0.871 nan 8.380 nan 0.000 0.492 419 T N 3.640 118.231 114.554 0.060 0.000 2.851 419 T HA 0.233 4.585 4.350 0.004 0.000 0.298 419 T C -1.977 172.732 174.700 0.014 0.000 0.977 419 T CA -0.800 61.330 62.100 0.051 0.000 1.126 419 T CB 0.637 69.536 68.868 0.052 0.000 0.916 419 T HN 0.321 nan 8.240 nan 0.000 0.529 420 P HA 0.277 nan 4.420 nan 0.000 0.287 420 P C -2.300 174.924 177.300 -0.127 0.000 1.307 420 P CA -1.758 61.321 63.100 -0.034 0.000 0.777 420 P CB 1.166 32.870 31.700 0.005 0.000 0.883 421 P HA -0.231 nan 4.420 nan 0.000 0.222 421 P C 1.552 178.618 177.300 -0.390 0.000 1.154 421 P CA 1.508 64.481 63.100 -0.212 0.000 0.874 421 P CB -0.038 31.563 31.700 -0.165 0.000 0.787 422 L N -1.887 119.009 121.223 -0.544 0.000 2.027 422 L HA -0.134 4.209 4.340 0.004 0.000 0.206 422 L C 2.416 178.297 176.870 -1.648 0.000 1.074 422 L CA 1.172 55.332 54.840 -1.134 0.000 0.745 422 L CB -1.194 40.179 42.059 -1.143 0.000 0.898 422 L HN -0.118 nan 8.230 nan 0.000 0.433 423 V N 0.466 119.807 119.914 -0.954 0.000 2.231 423 V HA -0.394 3.728 4.120 0.004 0.000 0.248 423 V C 2.612 178.518 176.094 -0.312 0.000 1.054 423 V CA 2.303 64.342 62.300 -0.436 0.000 1.015 423 V CB -0.680 31.160 31.823 0.028 0.000 0.638 423 V HN 0.481 nan 8.190 nan 0.000 0.444 424 K N -0.301 119.980 120.400 -0.198 0.000 2.173 424 K HA -0.255 4.068 4.320 0.004 0.000 0.207 424 K C 2.190 178.684 176.600 -0.176 0.000 1.046 424 K CA 2.004 58.241 56.287 -0.084 0.000 0.929 424 K CB -0.282 32.154 32.500 -0.106 0.000 0.720 424 K HN 0.496 nan 8.250 nan 0.000 0.453 425 L N 0.147 121.111 121.223 -0.433 0.000 2.017 425 L HA -0.164 4.178 4.340 0.004 0.000 0.208 425 L C 1.758 178.412 176.870 -0.360 0.000 1.073 425 L CA 1.217 55.785 54.840 -0.454 0.000 0.745 425 L CB -0.324 41.316 42.059 -0.698 0.000 0.894 425 L HN 0.357 nan 8.230 nan 0.000 0.432 426 W N -0.513 120.481 121.300 -0.510 0.000 2.848 426 W HA -0.047 4.616 4.660 0.005 0.000 0.241 426 W C -0.059 176.109 176.519 -0.586 0.000 1.289 426 W CA -0.082 56.796 57.345 -0.779 0.000 1.396 426 W CB -1.095 27.217 29.460 -1.915 0.000 1.138 426 W HN 0.147 nan 8.180 nan 0.000 0.677 427 Y N 0.140 120.440 120.300 -0.000 0.000 2.409 427 Y HA 0.492 5.044 4.550 0.003 0.000 0.343 427 Y C 0.491 176.399 175.900 0.013 0.000 0.973 427 Y CA -1.124 57.009 58.100 0.054 0.000 1.064 427 Y CB 1.551 40.049 38.460 0.063 0.000 1.207 427 Y HN -0.234 nan 8.280 nan 0.000 0.452 428 Q N 0.000 119.919 119.800 0.198 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 428 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481