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 3mk7_1_M DATA FIRST_RESID 1 DATA SEQUENCE MSTFWSGYIA LLTLGTIVAL FWLIFATRKG ESAGTTDQTM GHAFDGIEEY DATA SEQUENCE DNPLPRWWFL LFIGTLVFGI LYLVLYPGLG NWKGVLPGYE GGWTQEKQWE DATA SEQUENCE REVAQADEKY GPIFAKYAAM SVEEVAQDPQ AVKMGARLFA NYCSICHGSD DATA SEQUENCE AKGSLGFPNL ADQDWRWGGD AASIKTSILN GRIAAMPAWG QAIGEEGVKN DATA SEQUENCE VAAFVRKDLA GLPLPEGTDA DLSAGKNVYA QTCAVCHGQG GEGMAALGAP DATA SEQUENCE KLNSAAGWIY GSSLGQLQQT IRHGRNGQMP AQQQYLGDDK VHLLAAYVYS DATA SEQUENCE LSQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.690 32.600 0.149 0.000 1.302 2 S N 1.059 116.916 115.700 0.262 0.000 2.608 2 S HA 0.304 4.774 4.470 -0.000 0.000 0.261 2 S C 1.142 175.864 174.600 0.203 0.000 1.314 2 S CA 0.449 58.786 58.200 0.228 0.000 0.992 2 S CB 0.945 64.311 63.200 0.277 0.000 0.935 2 S HN 0.807 nan 8.310 nan 0.000 0.564 3 T N -1.001 113.642 114.554 0.149 0.000 2.995 3 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 3 T C 1.263 176.035 174.700 0.121 0.000 1.091 3 T CA 0.892 63.065 62.100 0.122 0.000 1.128 3 T CB -0.660 68.261 68.868 0.089 0.000 0.891 3 T HN 0.615 nan 8.240 nan 0.000 0.492 4 F N 0.973 120.894 119.950 -0.047 0.000 2.084 4 F HA 0.099 4.626 4.527 -0.000 0.000 0.296 4 F C 1.833 177.538 175.800 -0.159 0.000 1.111 4 F CA 0.475 58.361 58.000 -0.191 0.000 1.224 4 F CB -0.629 38.118 39.000 -0.423 0.000 0.991 4 F HN 0.111 nan 8.300 nan 0.000 0.471 5 W N 0.073 121.331 121.300 -0.070 0.000 2.374 5 W HA -0.127 4.533 4.660 -0.000 0.000 0.288 5 W C 3.003 179.506 176.519 -0.027 0.000 1.218 5 W CA 1.127 58.379 57.345 -0.155 0.000 1.245 5 W CB -0.892 28.562 29.460 -0.010 0.000 1.126 5 W HN 0.067 nan 8.180 nan 0.000 0.545 6 S N 0.336 116.155 115.700 0.198 0.000 2.351 6 S HA -0.157 4.313 4.470 -0.000 0.000 0.220 6 S C 2.140 176.802 174.600 0.103 0.000 1.035 6 S CA 2.005 60.301 58.200 0.160 0.000 1.031 6 S CB -1.038 62.247 63.200 0.141 0.000 0.928 6 S HN 0.292 nan 8.310 nan 0.000 0.433 7 G N -0.437 108.382 108.800 0.033 0.000 2.418 7 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 7 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 7 G C 1.291 176.158 174.900 -0.054 0.000 1.158 7 G CA 1.075 46.170 45.100 -0.007 0.000 0.771 7 G HN 0.641 nan 8.290 nan 0.000 0.545 8 Y N 1.361 121.476 120.300 -0.309 0.000 2.102 8 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 8 Y C 2.536 178.389 175.900 -0.079 0.000 1.178 8 Y CA 1.969 59.877 58.100 -0.320 0.000 1.146 8 Y CB -0.252 37.881 38.460 -0.545 0.000 0.968 8 Y HN 0.228 nan 8.280 nan 0.000 0.504 9 I N 0.026 120.648 120.570 0.086 0.000 2.090 9 I HA -0.334 3.836 4.170 -0.000 0.000 0.236 9 I C 2.780 178.875 176.117 -0.037 0.000 1.064 9 I CA 1.357 62.679 61.300 0.036 0.000 1.324 9 I CB -1.041 37.048 38.000 0.148 0.000 1.044 9 I HN 0.332 nan 8.210 nan 0.000 0.399 10 A N 0.682 123.505 122.820 0.005 0.000 1.903 10 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 10 A C 2.376 179.929 177.584 -0.051 0.000 1.191 10 A CA 1.961 53.991 52.037 -0.012 0.000 0.638 10 A CB -1.101 17.911 19.000 0.020 0.000 0.823 10 A HN 0.453 nan 8.150 nan 0.000 0.451 11 L N -0.830 120.347 121.223 -0.077 0.000 1.994 11 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 11 L C 2.595 179.396 176.870 -0.114 0.000 1.071 11 L CA 1.428 56.213 54.840 -0.092 0.000 0.745 11 L CB -0.240 41.756 42.059 -0.106 0.000 0.892 11 L HN 0.446 nan 8.230 nan 0.000 0.431 12 L N -1.210 119.905 121.223 -0.181 0.000 2.046 12 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 12 L C 2.479 179.293 176.870 -0.093 0.000 1.077 12 L CA 1.751 56.486 54.840 -0.174 0.000 0.747 12 L CB -0.906 40.976 42.059 -0.295 0.000 0.896 12 L HN 0.315 nan 8.230 nan 0.000 0.432 13 T N 0.423 114.933 114.554 -0.073 0.000 2.595 13 T HA -0.215 4.135 4.350 -0.000 0.000 0.264 13 T C 1.925 176.616 174.700 -0.016 0.000 1.058 13 T CA 1.471 63.553 62.100 -0.031 0.000 1.166 13 T CB -0.448 68.409 68.868 -0.019 0.000 0.863 13 T HN 0.184 nan 8.240 nan 0.000 0.415 14 L N 0.771 121.978 121.223 -0.026 0.000 2.131 14 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 14 L C 2.960 179.831 176.870 0.002 0.000 1.092 14 L CA 1.191 56.023 54.840 -0.013 0.000 0.759 14 L CB -0.897 41.140 42.059 -0.036 0.000 0.903 14 L HN 0.393 nan 8.230 nan 0.000 0.435 15 G N -0.873 107.914 108.800 -0.021 0.000 2.422 15 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 15 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 15 G C 1.578 176.481 174.900 0.006 0.000 1.140 15 G CA 1.159 46.246 45.100 -0.021 0.000 0.775 15 G HN 0.301 nan 8.290 nan 0.000 0.545 16 T N 1.225 115.786 114.554 0.012 0.000 2.812 16 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 16 T C 2.386 177.134 174.700 0.080 0.000 1.042 16 T CA 0.658 62.781 62.100 0.038 0.000 1.140 16 T CB -0.084 68.798 68.868 0.024 0.000 0.870 16 T HN 0.223 nan 8.240 nan 0.000 0.445 17 I N 0.969 121.593 120.570 0.089 0.000 2.127 17 I HA -0.173 3.997 4.170 -0.000 0.000 0.241 17 I C 2.513 178.796 176.117 0.276 0.000 1.075 17 I CA 1.008 62.403 61.300 0.159 0.000 1.334 17 I CB -0.509 37.587 38.000 0.160 0.000 1.040 17 I HN 0.070 nan 8.210 nan 0.000 0.405 18 V N 1.133 121.168 119.914 0.201 0.000 2.332 18 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 18 V C 2.736 178.979 176.094 0.248 0.000 1.055 18 V CA 2.105 64.527 62.300 0.203 0.000 1.038 18 V CB -1.084 30.784 31.823 0.075 0.000 0.651 18 V HN 0.529 nan 8.190 nan 0.000 0.450 19 A N -0.418 122.504 122.820 0.169 0.000 1.883 19 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 19 A C 2.228 179.999 177.584 0.313 0.000 1.186 19 A CA 2.167 54.321 52.037 0.195 0.000 0.624 19 A CB -0.605 18.456 19.000 0.101 0.000 0.822 19 A HN 0.495 nan 8.150 nan 0.000 0.444 20 L N -2.296 119.048 121.223 0.200 0.000 2.017 20 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 20 L C 2.493 179.341 176.870 -0.037 0.000 1.073 20 L CA 1.464 56.350 54.840 0.077 0.000 0.745 20 L CB -0.496 41.573 42.059 0.017 0.000 0.894 20 L HN 0.430 nan 8.230 nan 0.000 0.432 21 F N -1.256 118.719 119.950 0.041 0.000 2.126 21 F HA -0.321 4.206 4.527 -0.000 0.000 0.299 21 F C 2.348 178.290 175.800 0.237 0.000 1.096 21 F CA 1.971 60.022 58.000 0.085 0.000 1.255 21 F CB -0.483 38.614 39.000 0.161 0.000 0.997 21 F HN 0.198 nan 8.300 nan 0.000 0.479 22 W N 0.600 122.064 121.300 0.272 0.000 2.355 22 W HA -0.213 4.447 4.660 -0.000 0.000 0.309 22 W C 2.261 178.862 176.519 0.138 0.000 1.206 22 W CA 1.439 58.901 57.345 0.195 0.000 1.284 22 W CB -0.491 29.037 29.460 0.114 0.000 1.145 22 W HN -0.018 nan 8.180 nan 0.000 0.502 23 L N 0.751 122.035 121.223 0.102 0.000 2.012 23 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 23 L C 2.245 178.950 176.870 -0.275 0.000 1.073 23 L CA 1.868 56.592 54.840 -0.193 0.000 0.748 23 L CB -1.237 40.876 42.059 0.090 0.000 0.891 23 L HN 0.106 nan 8.230 nan 0.000 0.431 24 I N -0.390 120.006 120.570 -0.290 0.000 2.252 24 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 24 I C 2.463 178.437 176.117 -0.238 0.000 1.102 24 I CA 1.545 62.597 61.300 -0.413 0.000 1.385 24 I CB -0.778 36.651 38.000 -0.951 0.000 1.064 24 I HN 0.152 nan 8.210 nan 0.000 0.414 25 F N 0.699 120.592 119.950 -0.096 0.000 2.293 25 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 25 F C 2.510 178.195 175.800 -0.192 0.000 1.089 25 F CA 1.058 59.029 58.000 -0.049 0.000 1.377 25 F CB -0.813 38.193 39.000 0.010 0.000 1.051 25 F HN 0.029 nan 8.300 nan 0.000 0.511 26 A N -0.018 122.659 122.820 -0.237 0.000 1.877 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 26 A C 2.215 179.651 177.584 -0.247 0.000 1.186 26 A CA 2.370 54.158 52.037 -0.415 0.000 0.620 26 A CB -1.444 16.924 19.000 -1.054 0.000 0.822 26 A HN 0.391 nan 8.150 nan 0.000 0.443 27 T N -3.246 111.173 114.554 -0.224 0.000 3.088 27 T HA 0.046 4.396 4.350 -0.000 0.000 0.259 27 T C 1.502 176.152 174.700 -0.084 0.000 1.122 27 T CA 0.790 62.812 62.100 -0.130 0.000 1.095 27 T CB -0.185 68.623 68.868 -0.099 0.000 0.930 27 T HN 0.401 nan 8.240 nan 0.000 0.508 28 R N 1.773 122.221 120.500 -0.085 0.000 2.363 28 R HA 0.111 4.450 4.340 -0.000 0.000 0.236 28 R C 1.454 177.706 176.300 -0.079 0.000 0.966 28 R CA -0.055 55.986 56.100 -0.099 0.000 1.100 28 R CB -0.050 30.148 30.300 -0.169 0.000 1.125 28 R HN 0.674 nan 8.270 nan 0.000 0.514 29 K N -0.653 119.712 120.400 -0.058 0.000 1.983 29 K HA -0.046 4.274 4.320 -0.000 0.000 0.225 29 K C 1.231 177.809 176.600 -0.036 0.000 1.030 29 K CA 1.412 57.676 56.287 -0.038 0.000 1.027 29 K CB -0.798 31.680 32.500 -0.037 0.000 0.757 29 K HN 0.062 nan 8.250 nan 0.000 0.444 30 G N 1.765 110.546 108.800 -0.031 0.000 3.401 30 G HA2 0.013 3.973 3.960 -0.000 0.000 0.251 30 G HA3 0.013 3.973 3.960 -0.000 0.000 0.251 30 G C -0.895 173.984 174.900 -0.034 0.000 0.960 30 G CA -0.423 44.660 45.100 -0.027 0.000 1.900 30 G HN 0.449 nan 8.290 nan 0.000 0.645 31 E N 0.310 120.481 120.200 -0.048 0.000 2.360 31 E HA 0.190 4.540 4.350 -0.000 0.000 0.269 31 E C 0.432 177.003 176.600 -0.048 0.000 1.022 31 E CA -0.232 56.133 56.400 -0.058 0.000 0.887 31 E CB 0.497 30.143 29.700 -0.090 0.000 0.990 31 E HN 0.186 nan 8.360 nan 0.000 0.426 32 S N 3.799 119.472 115.700 -0.044 0.000 2.994 32 S HA 0.237 4.707 4.470 -0.000 0.000 0.247 32 S C 0.891 175.468 174.600 -0.038 0.000 1.323 32 S CA 0.059 58.236 58.200 -0.038 0.000 1.246 32 S CB -0.099 63.078 63.200 -0.038 0.000 0.994 32 S HN 0.733 nan 8.310 nan 0.000 0.484 33 A N 1.015 123.811 122.820 -0.039 0.000 1.293 33 A HA -0.245 4.075 4.320 -0.000 0.000 0.339 33 A C 1.213 178.781 177.584 -0.027 0.000 1.901 33 A CA 1.688 53.705 52.037 -0.032 0.000 1.093 33 A CB -1.830 17.156 19.000 -0.024 0.000 1.471 33 A HN 0.977 nan 8.150 nan 0.000 0.723 34 G N -4.492 104.291 108.800 -0.027 0.000 3.251 34 G HA2 0.512 4.472 3.960 -0.000 0.000 0.248 34 G HA3 0.512 4.472 3.960 -0.000 0.000 0.248 34 G C 0.614 175.489 174.900 -0.042 0.000 1.320 34 G CA 1.086 46.171 45.100 -0.024 0.000 0.982 34 G HN 0.958 nan 8.290 nan 0.000 0.575 35 T N 0.361 114.887 114.554 -0.047 0.000 2.977 35 T HA 0.006 4.356 4.350 -0.000 0.000 0.271 35 T C 2.033 176.647 174.700 -0.144 0.000 1.105 35 T CA 1.861 63.912 62.100 -0.081 0.000 1.116 35 T CB -0.703 68.123 68.868 -0.070 0.000 0.878 35 T HN 0.863 nan 8.240 nan 0.000 0.509 36 T N 0.375 114.859 114.554 -0.116 0.000 13.041 36 T HA -0.356 3.994 4.350 -0.000 0.000 0.419 36 T C 0.548 175.130 174.700 -0.196 0.000 1.441 36 T CA 1.821 63.846 62.100 -0.126 0.000 2.366 36 T CB -1.536 67.272 68.868 -0.100 0.000 2.819 36 T HN 0.596 nan 8.240 nan 0.000 0.675 37 D N 0.246 120.455 120.400 -0.319 0.000 4.126 37 D HA -0.018 4.622 4.640 -0.000 0.000 0.196 37 D C -0.008 176.190 176.300 -0.170 0.000 1.247 37 D CA 1.080 54.788 54.000 -0.487 0.000 1.065 37 D CB -1.265 39.289 40.800 -0.410 0.000 0.655 37 D HN 1.157 nan 8.370 nan 0.000 0.765 38 Q N -2.326 117.451 119.800 -0.039 0.000 0.421 38 Q HA -0.084 4.256 4.340 -0.000 0.000 0.233 38 Q C -0.336 175.802 176.000 0.230 0.000 1.100 38 Q CA 1.498 57.348 55.803 0.079 0.000 0.201 38 Q CB -1.286 27.474 28.738 0.038 0.000 5.634 38 Q HN 0.633 nan 8.270 nan 0.000 0.292 39 T N -1.102 113.553 114.554 0.169 0.000 2.675 39 T HA 0.852 5.202 4.350 -0.000 0.000 0.241 39 T C -0.050 174.715 174.700 0.109 0.000 0.949 39 T CA -0.817 61.380 62.100 0.163 0.000 1.077 39 T CB 0.659 69.578 68.868 0.085 0.000 1.797 39 T HN 0.514 nan 8.240 nan 0.000 0.551 40 M N -0.570 119.077 119.600 0.078 0.000 2.779 40 M HA 0.571 5.051 4.480 -0.000 0.000 0.277 40 M C -0.012 176.328 176.300 0.066 0.000 1.284 40 M CA -0.925 54.419 55.300 0.073 0.000 0.801 40 M CB 2.115 34.765 32.600 0.083 0.000 1.712 40 M HN 0.779 nan 8.290 nan 0.000 0.453 41 G N -0.374 108.486 108.800 0.100 0.000 2.527 41 G HA2 0.466 4.426 3.960 -0.000 0.000 0.248 41 G HA3 0.466 4.426 3.960 -0.000 0.000 0.248 41 G C -0.845 174.176 174.900 0.201 0.000 1.231 41 G CA 0.143 45.341 45.100 0.165 0.000 0.838 41 G HN 0.876 nan 8.290 nan 0.000 0.570 42 H N -1.858 117.124 119.070 -0.147 0.000 4.331 42 H HA -0.051 4.505 4.556 -0.000 0.000 0.283 42 H C 0.157 175.188 175.328 -0.496 0.000 0.655 42 H CA 0.503 56.374 56.048 -0.294 0.000 0.789 42 H CB -0.997 28.595 29.762 -0.285 0.000 1.167 42 H HN 1.080 nan 8.280 nan 0.000 0.316 43 A N 3.276 125.808 122.820 -0.480 0.000 2.350 43 A HA 0.847 5.167 4.320 -0.000 0.000 0.318 43 A C -0.909 176.231 177.584 -0.739 0.000 1.132 43 A CA -0.672 51.064 52.037 -0.501 0.000 0.811 43 A CB 1.220 20.097 19.000 -0.205 0.000 1.313 43 A HN 0.341 nan 8.150 nan 0.000 0.454 44 F N 1.135 121.089 119.950 0.007 0.000 2.496 44 F HA 0.413 4.940 4.527 -0.000 0.000 0.341 44 F C 0.712 176.508 175.800 -0.006 0.000 1.134 44 F CA -0.179 57.823 58.000 0.004 0.000 0.968 44 F CB 1.497 40.499 39.000 0.002 0.000 1.205 44 F HN 0.866 nan 8.300 nan 0.000 0.436 45 D N 2.659 123.131 120.400 0.119 0.000 4.471 45 D HA -0.276 4.364 4.640 -0.000 0.000 0.191 45 D C 1.735 178.051 176.300 0.027 0.000 0.625 45 D CA 2.559 56.594 54.000 0.060 0.000 1.190 45 D CB -1.051 39.787 40.800 0.064 0.000 0.677 45 D HN 0.733 nan 8.370 nan 0.000 0.467 46 G N -0.295 108.525 108.800 0.033 0.000 2.747 46 G HA2 0.275 4.235 3.960 -0.000 0.000 0.202 46 G HA3 0.275 4.235 3.960 -0.000 0.000 0.202 46 G C 0.834 175.746 174.900 0.020 0.000 1.090 46 G CA 0.396 45.502 45.100 0.010 0.000 0.779 46 G HN 0.549 nan 8.290 nan 0.000 0.535 47 I N 3.077 123.684 120.570 0.060 0.000 2.919 47 I HA 0.025 4.195 4.170 -0.000 0.000 0.299 47 I C 0.346 176.528 176.117 0.108 0.000 1.221 47 I CA 0.763 62.109 61.300 0.078 0.000 1.424 47 I CB -0.824 37.248 38.000 0.119 0.000 1.358 47 I HN 0.469 nan 8.210 nan 0.000 0.551 48 E N 6.890 127.105 120.200 0.026 0.000 2.370 48 E HA 0.787 5.137 4.350 -0.000 0.000 0.259 48 E C -1.050 175.530 176.600 -0.034 0.000 0.947 48 E CA -1.041 55.370 56.400 0.018 0.000 0.809 48 E CB 2.187 31.864 29.700 -0.039 0.000 1.300 48 E HN 0.635 nan 8.360 nan 0.000 0.419 49 E N 0.301 120.487 120.200 -0.024 0.000 2.304 49 E HA 0.266 4.616 4.350 -0.000 0.000 0.277 49 E C -1.325 175.280 176.600 0.008 0.000 0.898 49 E CA -0.843 55.522 56.400 -0.058 0.000 0.764 49 E CB 1.017 30.728 29.700 0.018 0.000 1.216 49 E HN 0.482 nan 8.360 nan 0.000 0.419 50 Y N 1.025 121.333 120.300 0.014 0.000 2.597 50 Y HA -0.033 4.517 4.550 -0.000 0.000 0.336 50 Y C 0.986 176.884 175.900 -0.003 0.000 1.216 50 Y CA -0.267 57.835 58.100 0.003 0.000 1.463 50 Y CB 0.668 39.124 38.460 -0.007 0.000 1.303 50 Y HN 0.648 nan 8.280 nan 0.000 0.576 51 D N 2.908 123.410 120.400 0.171 0.000 3.085 51 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 51 D C -0.622 175.700 176.300 0.037 0.000 1.232 51 D CA -0.083 53.963 54.000 0.077 0.000 0.913 51 D CB -0.719 40.111 40.800 0.050 0.000 1.108 51 D HN 0.371 nan 8.370 nan 0.000 0.468 52 N N 1.660 120.389 118.700 0.048 0.000 2.467 52 N HA 0.297 5.037 4.740 -0.000 0.000 0.262 52 N C -2.187 173.307 175.510 -0.027 0.000 1.234 52 N CA -1.072 51.974 53.050 -0.007 0.000 0.952 52 N CB 0.516 39.003 38.487 0.000 0.000 1.158 52 N HN 0.234 nan 8.380 nan 0.000 0.463 53 P HA 0.195 nan 4.420 nan 0.000 0.276 53 P C -0.574 176.688 177.300 -0.063 0.000 1.244 53 P CA -0.562 62.506 63.100 -0.053 0.000 0.801 53 P CB 0.669 32.338 31.700 -0.053 0.000 1.006 54 L N 3.246 124.432 121.223 -0.062 0.000 2.513 54 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 54 L C -1.845 175.020 176.870 -0.009 0.000 1.187 54 L CA -0.814 54.001 54.840 -0.041 0.000 0.895 54 L CB -1.502 40.625 42.059 0.113 0.000 1.147 54 L HN 0.284 nan 8.230 nan 0.000 0.483 55 P HA 0.035 nan 4.420 nan 0.000 0.262 55 P C 0.719 178.036 177.300 0.029 0.000 1.182 55 P CA -0.201 62.889 63.100 -0.016 0.000 0.761 55 P CB 0.489 32.110 31.700 -0.132 0.000 0.795 56 R N 4.232 124.799 120.500 0.112 0.000 2.094 56 R HA -0.160 4.179 4.340 -0.000 0.000 0.239 56 R C 2.084 178.521 176.300 0.228 0.000 1.137 56 R CA 2.248 58.442 56.100 0.156 0.000 0.943 56 R CB -0.915 29.480 30.300 0.158 0.000 0.850 56 R HN 0.722 nan 8.270 nan 0.000 0.433 57 W N -0.797 120.615 121.300 0.185 0.000 2.358 57 W HA -0.209 4.451 4.660 -0.000 0.000 0.303 57 W C 1.803 178.436 176.519 0.190 0.000 1.208 57 W CA 0.512 57.952 57.345 0.158 0.000 1.274 57 W CB -1.658 27.873 29.460 0.117 0.000 1.138 57 W HN 0.192 nan 8.180 nan 0.000 0.515 58 W N 1.409 122.035 121.300 -1.123 0.000 2.363 58 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 58 W C 2.567 178.887 176.519 -0.331 0.000 1.212 58 W CA 2.703 59.407 57.345 -1.068 0.000 1.260 58 W CB -1.126 27.625 29.460 -1.182 0.000 1.131 58 W HN -0.072 nan 8.180 nan 0.000 0.530 59 F N 0.717 120.563 119.950 -0.175 0.000 2.095 59 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 59 F C 2.064 177.707 175.800 -0.263 0.000 1.104 59 F CA 2.373 60.230 58.000 -0.238 0.000 1.232 59 F CB -0.570 38.366 39.000 -0.106 0.000 0.987 59 F HN -0.190 nan 8.300 nan 0.000 0.475 60 L N -0.167 120.999 121.223 -0.095 0.000 2.056 60 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 60 L C 2.493 179.254 176.870 -0.183 0.000 1.078 60 L CA 1.213 55.983 54.840 -0.116 0.000 0.749 60 L CB -0.842 41.272 42.059 0.091 0.000 0.901 60 L HN 0.305 nan 8.230 nan 0.000 0.433 61 L N -1.079 120.040 121.223 -0.174 0.000 2.046 61 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 61 L C 2.533 179.202 176.870 -0.335 0.000 1.077 61 L CA 1.370 56.093 54.840 -0.195 0.000 0.747 61 L CB -0.285 41.687 42.059 -0.144 0.000 0.896 61 L HN 0.071 nan 8.230 nan 0.000 0.432 62 F N 0.149 119.654 119.950 -0.741 0.000 2.102 62 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 62 F C 2.129 177.533 175.800 -0.661 0.000 1.105 62 F CA 1.544 59.056 58.000 -0.813 0.000 1.239 62 F CB -0.379 37.936 39.000 -1.142 0.000 0.991 62 F HN 0.033 nan 8.300 nan 0.000 0.474 63 I N 0.254 120.561 120.570 -0.438 0.000 2.315 63 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 63 I C 2.794 178.830 176.117 -0.135 0.000 1.117 63 I CA 1.465 62.537 61.300 -0.380 0.000 1.404 63 I CB -1.437 36.309 38.000 -0.422 0.000 1.071 63 I HN 0.178 nan 8.210 nan 0.000 0.419 64 G N -0.027 108.702 108.800 -0.119 0.000 2.514 64 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 64 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 64 G C 1.739 176.642 174.900 0.006 0.000 1.198 64 G CA 1.901 46.981 45.100 -0.033 0.000 0.780 64 G HN 0.446 nan 8.290 nan 0.000 0.565 65 T N -0.016 114.496 114.554 -0.069 0.000 2.720 65 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 65 T C 2.450 177.181 174.700 0.051 0.000 1.037 65 T CA 1.328 63.403 62.100 -0.042 0.000 1.144 65 T CB -0.359 68.411 68.868 -0.164 0.000 0.864 65 T HN 0.165 nan 8.240 nan 0.000 0.444 66 L N 0.377 121.591 121.223 -0.016 0.000 2.056 66 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 66 L C 3.013 179.980 176.870 0.163 0.000 1.078 66 L CA 0.873 55.707 54.840 -0.010 0.000 0.749 66 L CB -0.521 41.302 42.059 -0.393 0.000 0.901 66 L HN 0.174 nan 8.230 nan 0.000 0.433 67 V N -0.407 119.625 119.914 0.197 0.000 2.295 67 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 67 V C 2.222 178.413 176.094 0.161 0.000 1.049 67 V CA 2.102 64.527 62.300 0.208 0.000 1.024 67 V CB -0.583 31.348 31.823 0.179 0.000 0.648 67 V HN 0.376 nan 8.190 nan 0.000 0.447 68 F N 1.809 121.785 119.950 0.044 0.000 2.126 68 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 68 F C 2.192 178.030 175.800 0.063 0.000 1.096 68 F CA 1.813 59.839 58.000 0.045 0.000 1.255 68 F CB -0.869 38.137 39.000 0.011 0.000 0.997 68 F HN 0.155 nan 8.300 nan 0.000 0.479 69 G N 0.704 109.595 108.800 0.152 0.000 2.513 69 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 69 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 69 G C 1.643 176.528 174.900 -0.025 0.000 1.160 69 G CA 1.530 46.658 45.100 0.047 0.000 0.767 69 G HN 0.431 nan 8.290 nan 0.000 0.571 70 I N -0.025 120.543 120.570 -0.003 0.000 2.142 70 I HA -0.085 4.085 4.170 -0.000 0.000 0.240 70 I C 2.620 178.664 176.117 -0.122 0.000 1.078 70 I CA 0.594 61.864 61.300 -0.049 0.000 1.343 70 I CB -0.426 37.569 38.000 -0.010 0.000 1.046 70 I HN 0.114 nan 8.210 nan 0.000 0.405 71 L N -0.597 120.543 121.223 -0.137 0.000 2.021 71 L HA -0.323 4.017 4.340 -0.000 0.000 0.215 71 L C 2.449 179.176 176.870 -0.238 0.000 1.074 71 L CA 2.038 56.767 54.840 -0.185 0.000 0.760 71 L CB -0.731 41.216 42.059 -0.186 0.000 0.889 71 L HN 0.300 nan 8.230 nan 0.000 0.433 72 Y N -1.111 118.903 120.300 -0.477 0.000 2.184 72 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 72 Y C 2.289 178.109 175.900 -0.134 0.000 1.129 72 Y CA 1.531 59.424 58.100 -0.344 0.000 1.144 72 Y CB -0.035 38.092 38.460 -0.556 0.000 0.995 72 Y HN 0.081 nan 8.280 nan 0.000 0.513 73 L N -1.075 120.163 121.223 0.025 0.000 2.191 73 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 73 L C 2.144 178.837 176.870 -0.296 0.000 1.103 73 L CA 0.698 55.505 54.840 -0.055 0.000 0.769 73 L CB -0.424 41.589 42.059 -0.076 0.000 0.908 73 L HN 0.173 nan 8.230 nan 0.000 0.438 74 V N -0.263 119.433 119.914 -0.363 0.000 2.323 74 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 74 V C 2.260 178.203 176.094 -0.251 0.000 1.041 74 V CA 1.397 63.379 62.300 -0.529 0.000 1.025 74 V CB -0.202 31.417 31.823 -0.340 0.000 0.656 74 V HN 0.319 nan 8.190 nan 0.000 0.451 75 L N -1.943 119.120 121.223 -0.267 0.000 2.141 75 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 75 L C 0.478 176.982 176.870 -0.610 0.000 1.094 75 L CA 1.259 55.841 54.840 -0.429 0.000 0.763 75 L CB -0.118 41.565 42.059 -0.626 0.000 0.908 75 L HN 0.313 nan 8.230 nan 0.000 0.437 76 Y N -1.682 118.460 120.300 -0.264 0.000 2.570 76 Y HA 0.407 4.957 4.550 -0.000 0.000 0.345 76 Y C -2.130 173.798 175.900 0.047 0.000 1.014 76 Y CA -3.049 54.901 58.100 -0.250 0.000 1.063 76 Y CB 0.848 38.851 38.460 -0.762 0.000 1.272 76 Y HN -0.254 nan 8.280 nan 0.000 0.477 77 P HA 0.273 nan 4.420 nan 0.000 0.271 77 P C 0.144 177.613 177.300 0.281 0.000 1.218 77 P CA 0.820 64.123 63.100 0.338 0.000 0.780 77 P CB 1.441 33.346 31.700 0.342 0.000 0.901 78 G N 1.431 110.376 108.800 0.241 0.000 4.366 78 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.194 78 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.194 78 G C -0.091 174.896 174.900 0.144 0.000 1.275 78 G CA -0.494 44.716 45.100 0.182 0.000 0.847 78 G HN 0.421 nan 8.290 nan 0.000 0.299 79 L N 3.421 124.716 121.223 0.119 0.000 2.449 79 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 79 L C 1.725 178.700 176.870 0.175 0.000 1.321 79 L CA 0.812 55.699 54.840 0.079 0.000 1.194 79 L CB -0.848 41.166 42.059 -0.074 0.000 1.384 79 L HN 0.930 nan 8.230 nan 0.000 0.438 80 G N 2.044 110.941 108.800 0.162 0.000 2.583 80 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.292 80 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.292 80 G C 0.816 175.839 174.900 0.206 0.000 1.203 80 G CA 0.349 45.558 45.100 0.181 0.000 0.987 80 G HN 0.557 nan 8.290 nan 0.000 0.554 81 N N 0.337 119.155 118.700 0.196 0.000 2.521 81 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 81 N C 0.594 176.202 175.510 0.163 0.000 1.146 81 N CA 0.357 53.502 53.050 0.158 0.000 0.893 81 N CB -0.193 38.361 38.487 0.112 0.000 0.975 81 N HN 0.462 nan 8.380 nan 0.000 0.451 82 W N 3.747 125.082 121.300 0.058 0.000 2.009 82 W HA -0.034 4.626 4.660 -0.000 0.000 0.518 82 W C 0.287 176.838 176.519 0.053 0.000 0.805 82 W CA -0.153 57.219 57.345 0.046 0.000 2.048 82 W CB -0.280 29.202 29.460 0.037 0.000 1.594 82 W HN -0.269 nan 8.180 nan 0.000 0.265 83 K N 2.783 123.158 120.400 -0.042 0.000 2.561 83 K HA -0.019 4.301 4.320 -0.000 0.000 0.280 83 K C 0.902 177.476 176.600 -0.043 0.000 0.975 83 K CA 0.510 56.791 56.287 -0.011 0.000 1.024 83 K CB 0.245 32.693 32.500 -0.087 0.000 0.883 83 K HN 0.537 nan 8.250 nan 0.000 0.496 84 G N 0.700 109.589 108.800 0.148 0.000 2.690 84 G HA2 0.057 4.017 3.960 -0.000 0.000 0.239 84 G HA3 0.057 4.017 3.960 -0.000 0.000 0.239 84 G C 0.808 175.754 174.900 0.076 0.000 1.233 84 G CA -0.650 44.567 45.100 0.195 0.000 0.847 84 G HN 0.384 nan 8.290 nan 0.000 0.588 85 V N 1.613 121.640 119.914 0.187 0.000 3.621 85 V HA 0.107 4.227 4.120 -0.000 0.000 0.285 85 V C 1.199 177.275 176.094 -0.032 0.000 1.346 85 V CA -0.340 62.009 62.300 0.082 0.000 1.104 85 V CB -0.523 31.446 31.823 0.244 0.000 0.913 85 V HN 0.545 nan 8.190 nan 0.000 0.432 86 L N 4.174 125.301 121.223 -0.159 0.000 2.667 86 L HA 0.101 4.441 4.340 -0.000 0.000 0.278 86 L C -1.557 175.297 176.870 -0.027 0.000 1.217 86 L CA -0.342 54.368 54.840 -0.217 0.000 0.935 86 L CB 0.017 41.782 42.059 -0.490 0.000 1.193 86 L HN 0.114 nan 8.230 nan 0.000 0.493 87 P HA 0.247 nan 4.420 nan 0.000 0.274 87 P C 0.599 177.978 177.300 0.133 0.000 1.237 87 P CA 0.467 63.599 63.100 0.053 0.000 0.793 87 P CB 1.098 32.816 31.700 0.030 0.000 0.977 88 G N 0.333 109.202 108.800 0.115 0.000 2.299 88 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 88 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 88 G C -0.334 174.608 174.900 0.070 0.000 1.027 88 G CA -0.194 44.972 45.100 0.111 0.000 0.619 88 G HN 0.532 nan 8.290 nan 0.000 0.513 89 Y N 2.219 122.561 120.300 0.069 0.000 2.385 89 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 89 Y C 0.230 176.156 175.900 0.043 0.000 0.965 89 Y CA -0.875 57.276 58.100 0.084 0.000 1.180 89 Y CB 1.087 39.654 38.460 0.177 0.000 1.139 89 Y HN 0.028 nan 8.280 nan 0.000 0.502 90 E N 2.638 122.877 120.200 0.066 0.000 2.299 90 E HA 0.176 4.526 4.350 -0.000 0.000 0.272 90 E C 0.988 177.620 176.600 0.053 0.000 1.043 90 E CA 0.532 56.954 56.400 0.036 0.000 0.895 90 E CB 1.027 30.721 29.700 -0.010 0.000 1.011 90 E HN 0.982 nan 8.360 nan 0.000 0.432 91 G N 2.608 111.429 108.800 0.035 0.000 2.159 91 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.256 91 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.256 91 G C 0.581 175.501 174.900 0.035 0.000 0.977 91 G CA 0.278 45.389 45.100 0.017 0.000 0.652 91 G HN 1.174 nan 8.290 nan 0.000 0.531 92 G N -2.093 106.760 108.800 0.088 0.000 2.663 92 G HA2 0.143 4.103 3.960 -0.000 0.000 0.686 92 G HA3 0.143 4.103 3.960 -0.000 0.000 0.686 92 G C -0.273 174.767 174.900 0.234 0.000 1.246 92 G CA 0.307 45.484 45.100 0.129 0.000 0.795 92 G HN 1.750 nan 8.290 nan 0.000 0.627 93 W N 2.544 123.864 121.300 0.034 0.000 2.287 93 W HA 0.615 5.275 4.660 -0.000 0.000 0.313 93 W C 0.947 177.502 176.519 0.061 0.000 1.267 93 W CA 0.595 57.930 57.345 -0.017 0.000 1.201 93 W CB 1.116 30.469 29.460 -0.178 0.000 1.196 93 W HN 1.097 nan 8.180 nan 0.000 0.536 94 T N 1.560 115.830 114.554 -0.473 0.000 2.906 94 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 94 T C 0.736 174.798 174.700 -1.063 0.000 1.075 94 T CA -0.614 61.157 62.100 -0.549 0.000 1.005 94 T CB 1.864 70.622 68.868 -0.183 0.000 1.136 94 T HN 0.695 nan 8.240 nan 0.000 0.498 95 Q N 0.849 120.203 119.800 -0.744 0.000 2.170 95 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 95 Q C 1.336 177.205 176.000 -0.217 0.000 0.976 95 Q CA 1.389 56.906 55.803 -0.476 0.000 0.858 95 Q CB -0.296 28.363 28.738 -0.131 0.000 0.907 95 Q HN 0.756 nan 8.270 nan 0.000 0.433 96 E N 2.183 122.287 120.200 -0.161 0.000 2.012 96 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 96 E C 1.951 178.583 176.600 0.053 0.000 1.007 96 E CA 1.368 57.747 56.400 -0.035 0.000 0.816 96 E CB -0.290 29.384 29.700 -0.044 0.000 0.762 96 E HN 0.457 nan 8.360 nan 0.000 0.451 97 K N 0.740 121.114 120.400 -0.045 0.000 2.113 97 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 97 K C 2.356 179.014 176.600 0.096 0.000 1.047 97 K CA 1.421 57.723 56.287 0.026 0.000 0.928 97 K CB -0.186 32.330 32.500 0.025 0.000 0.716 97 K HN 0.179 nan 8.250 nan 0.000 0.446 98 Q N -0.186 119.615 119.800 0.001 0.000 2.124 98 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 98 Q C 1.908 178.023 176.000 0.193 0.000 0.977 98 Q CA 1.543 57.440 55.803 0.156 0.000 0.850 98 Q CB -0.151 28.581 28.738 -0.010 0.000 0.901 98 Q HN 0.459 nan 8.270 nan 0.000 0.429 99 W N 1.300 122.598 121.300 -0.003 0.000 2.379 99 W HA -0.139 4.521 4.660 -0.000 0.000 0.307 99 W C 1.801 178.331 176.519 0.019 0.000 1.200 99 W CA 1.715 59.071 57.345 0.018 0.000 1.297 99 W CB -0.084 29.375 29.460 -0.002 0.000 1.140 99 W HN 0.200 nan 8.180 nan 0.000 0.507 100 E N 0.039 120.359 120.200 0.199 0.000 2.086 100 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 100 E C 2.245 178.740 176.600 -0.175 0.000 1.012 100 E CA 2.255 58.640 56.400 -0.024 0.000 0.812 100 E CB -0.293 29.468 29.700 0.102 0.000 0.743 100 E HN 0.211 nan 8.360 nan 0.000 0.453 101 R N -0.022 120.425 120.500 -0.088 0.000 2.066 101 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 101 R C 2.415 178.642 176.300 -0.122 0.000 1.131 101 R CA 1.425 57.465 56.100 -0.100 0.000 0.955 101 R CB -0.248 30.007 30.300 -0.075 0.000 0.851 101 R HN 0.282 nan 8.270 nan 0.000 0.432 102 E N 0.392 120.519 120.200 -0.122 0.000 2.058 102 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 102 E C 1.895 178.369 176.600 -0.211 0.000 0.997 102 E CA 1.823 58.149 56.400 -0.123 0.000 0.801 102 E CB 0.138 29.784 29.700 -0.089 0.000 0.746 102 E HN 0.109 nan 8.360 nan 0.000 0.450 103 V N 1.303 120.953 119.914 -0.441 0.000 2.295 103 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 103 V C 2.560 178.513 176.094 -0.235 0.000 1.049 103 V CA 1.768 63.818 62.300 -0.417 0.000 1.024 103 V CB -1.191 30.179 31.823 -0.754 0.000 0.648 103 V HN 0.424 nan 8.190 nan 0.000 0.447 104 A N -0.298 122.384 122.820 -0.230 0.000 1.892 104 A HA -0.354 3.966 4.320 -0.000 0.000 0.218 104 A C 2.228 179.745 177.584 -0.111 0.000 1.188 104 A CA 2.460 54.410 52.037 -0.146 0.000 0.631 104 A CB -0.612 18.311 19.000 -0.127 0.000 0.822 104 A HN 0.644 nan 8.150 nan 0.000 0.447 105 Q N -1.017 118.718 119.800 -0.108 0.000 2.172 105 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 105 Q C 2.361 178.288 176.000 -0.122 0.000 0.964 105 Q CA 1.117 56.861 55.803 -0.098 0.000 0.855 105 Q CB -0.346 28.347 28.738 -0.075 0.000 0.918 105 Q HN 0.699 nan 8.270 nan 0.000 0.444 106 A N 1.321 124.099 122.820 -0.071 0.000 1.972 106 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 106 A C 1.458 179.034 177.584 -0.014 0.000 1.169 106 A CA 1.692 53.730 52.037 0.001 0.000 0.635 106 A CB -0.287 18.855 19.000 0.237 0.000 0.810 106 A HN 0.246 nan 8.150 nan 0.000 0.446 107 D N -0.381 120.007 120.400 -0.020 0.000 2.224 107 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 107 D C 1.719 177.999 176.300 -0.033 0.000 0.965 107 D CA 1.025 55.025 54.000 -0.001 0.000 0.852 107 D CB -0.300 40.479 40.800 -0.035 0.000 0.947 107 D HN 0.638 nan 8.370 nan 0.000 0.494 108 E N 0.325 120.474 120.200 -0.084 0.000 2.208 108 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 108 E C 1.884 178.405 176.600 -0.132 0.000 0.988 108 E CA 0.585 56.931 56.400 -0.090 0.000 0.828 108 E CB 0.303 29.949 29.700 -0.090 0.000 0.763 108 E HN 0.127 nan 8.360 nan 0.000 0.478 109 K N -0.108 120.137 120.400 -0.258 0.000 2.108 109 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 109 K C 1.294 177.704 176.600 -0.316 0.000 1.036 109 K CA 0.643 56.683 56.287 -0.411 0.000 0.965 109 K CB 0.097 32.133 32.500 -0.774 0.000 0.804 109 K HN 0.061 nan 8.250 nan 0.000 0.454 110 Y N -0.067 120.291 120.300 0.097 0.000 2.490 110 Y HA 0.220 4.770 4.550 -0.000 0.000 0.281 110 Y C 1.951 178.019 175.900 0.281 0.000 1.174 110 Y CA -0.095 58.106 58.100 0.169 0.000 1.295 110 Y CB 0.054 38.664 38.460 0.252 0.000 1.062 110 Y HN 0.230 nan 8.280 nan 0.000 0.522 111 G N 2.172 111.122 108.800 0.250 0.000 2.511 111 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 111 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 111 G C -0.530 174.479 174.900 0.180 0.000 1.218 111 G CA 0.815 46.043 45.100 0.214 0.000 0.788 111 G HN 0.226 nan 8.290 nan 0.000 0.560 112 P HA -0.140 nan 4.420 nan 0.000 0.216 112 P C 1.956 179.255 177.300 -0.002 0.000 1.154 112 P CA 1.076 64.193 63.100 0.028 0.000 0.865 112 P CB -0.172 31.523 31.700 -0.008 0.000 0.789 113 I N -2.265 118.307 120.570 0.004 0.000 2.099 113 I HA -0.270 3.900 4.170 -0.000 0.000 0.239 113 I C 2.356 178.374 176.117 -0.164 0.000 1.066 113 I CA 1.595 62.811 61.300 -0.140 0.000 1.324 113 I CB -1.027 36.915 38.000 -0.096 0.000 1.037 113 I HN -0.177 nan 8.210 nan 0.000 0.401 114 F N 1.283 121.276 119.950 0.072 0.000 2.091 114 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 114 F C 2.689 178.542 175.800 0.089 0.000 1.103 114 F CA 1.737 59.822 58.000 0.142 0.000 1.228 114 F CB -0.962 38.120 39.000 0.137 0.000 0.984 114 F HN 0.041 nan 8.300 nan 0.000 0.477 115 A N -0.301 122.654 122.820 0.225 0.000 1.917 115 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 115 A C 2.277 179.889 177.584 0.047 0.000 1.182 115 A CA 2.141 54.247 52.037 0.114 0.000 0.633 115 A CB -0.880 18.159 19.000 0.065 0.000 0.819 115 A HN 0.400 nan 8.150 nan 0.000 0.448 116 K N -1.684 118.670 120.400 -0.075 0.000 2.032 116 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 116 K C 1.803 178.335 176.600 -0.114 0.000 1.048 116 K CA 1.985 58.160 56.287 -0.188 0.000 0.927 116 K CB -0.352 31.898 32.500 -0.417 0.000 0.712 116 K HN 0.521 nan 8.250 nan 0.000 0.441 117 Y N 0.119 120.474 120.300 0.091 0.000 2.337 117 Y HA 0.072 4.622 4.550 -0.000 0.000 0.293 117 Y C 2.306 178.358 175.900 0.254 0.000 1.123 117 Y CA 0.568 58.734 58.100 0.110 0.000 1.201 117 Y CB -0.686 37.805 38.460 0.051 0.000 1.011 117 Y HN 0.170 nan 8.280 nan 0.000 0.545 118 A N 0.217 123.273 122.820 0.393 0.000 1.978 118 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 118 A C 2.404 180.079 177.584 0.152 0.000 1.170 118 A CA 1.756 53.963 52.037 0.282 0.000 0.636 118 A CB -1.006 18.100 19.000 0.177 0.000 0.810 118 A HN 0.368 nan 8.150 nan 0.000 0.448 119 A N -0.878 122.025 122.820 0.137 0.000 2.119 119 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 119 A C 1.227 178.874 177.584 0.106 0.000 1.152 119 A CA 0.547 52.634 52.037 0.082 0.000 0.708 119 A CB -0.353 18.676 19.000 0.049 0.000 0.805 119 A HN 0.582 nan 8.150 nan 0.000 0.460 120 M N 0.474 120.185 119.600 0.184 0.000 2.359 120 M HA 0.333 4.813 4.480 -0.000 0.000 0.322 120 M C 0.713 177.146 176.300 0.220 0.000 1.166 120 M CA -0.406 54.996 55.300 0.170 0.000 1.067 120 M CB 1.274 33.979 32.600 0.175 0.000 1.523 120 M HN 0.260 nan 8.290 nan 0.000 0.467 121 S N 0.703 116.480 115.700 0.128 0.000 2.589 121 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 121 S C 0.990 175.657 174.600 0.112 0.000 1.342 121 S CA -0.874 57.395 58.200 0.114 0.000 1.005 121 S CB 0.728 63.942 63.200 0.024 0.000 0.909 121 S HN 0.525 nan 8.310 nan 0.000 0.555 122 V N 2.364 122.331 119.914 0.089 0.000 2.255 122 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 122 V C 2.893 178.851 176.094 -0.226 0.000 1.051 122 V CA 2.307 64.552 62.300 -0.090 0.000 1.018 122 V CB -1.204 30.548 31.823 -0.118 0.000 0.641 122 V HN 1.005 nan 8.190 nan 0.000 0.445 123 E N 0.428 120.448 120.200 -0.300 0.000 2.110 123 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 123 E C 1.905 178.454 176.600 -0.085 0.000 0.988 123 E CA 1.541 57.763 56.400 -0.297 0.000 0.804 123 E CB -0.481 29.041 29.700 -0.297 0.000 0.745 123 E HN 0.724 nan 8.360 nan 0.000 0.458 124 E N 0.890 121.062 120.200 -0.047 0.000 2.077 124 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 124 E C 2.280 178.885 176.600 0.008 0.000 0.989 124 E CA 1.403 57.806 56.400 0.005 0.000 0.800 124 E CB 0.002 29.721 29.700 0.033 0.000 0.746 124 E HN 0.091 nan 8.360 nan 0.000 0.452 125 V N 1.076 120.971 119.914 -0.032 0.000 2.515 125 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 125 V C 2.216 178.253 176.094 -0.095 0.000 1.058 125 V CA 1.622 63.870 62.300 -0.086 0.000 1.064 125 V CB -0.549 31.132 31.823 -0.237 0.000 0.675 125 V HN 0.301 nan 8.190 nan 0.000 0.461 126 A N 0.704 123.492 122.820 -0.052 0.000 2.014 126 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 126 A C 2.126 179.731 177.584 0.034 0.000 1.163 126 A CA 1.418 53.466 52.037 0.018 0.000 0.652 126 A CB -0.332 18.752 19.000 0.140 0.000 0.808 126 A HN 0.758 nan 8.150 nan 0.000 0.449 127 Q N -0.663 119.155 119.800 0.031 0.000 2.280 127 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 127 Q C -0.375 175.640 176.000 0.026 0.000 0.890 127 Q CA 0.027 55.851 55.803 0.034 0.000 0.947 127 Q CB -0.011 28.752 28.738 0.042 0.000 1.081 127 Q HN 0.438 nan 8.270 nan 0.000 0.502 128 D N 2.358 122.767 120.400 0.015 0.000 2.396 128 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 128 D C -1.594 174.707 176.300 0.002 0.000 1.121 128 D CA -2.127 51.890 54.000 0.028 0.000 0.853 128 D CB 1.683 42.526 40.800 0.071 0.000 1.043 128 D HN -0.021 nan 8.370 nan 0.000 0.500 129 P HA -0.200 nan 4.420 nan 0.000 0.216 129 P C 1.284 178.586 177.300 0.003 0.000 1.150 129 P CA 0.994 64.100 63.100 0.012 0.000 0.843 129 P CB 0.570 32.281 31.700 0.019 0.000 0.787 130 Q N -0.149 119.662 119.800 0.017 0.000 2.020 130 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 130 Q C 2.433 178.401 176.000 -0.052 0.000 0.982 130 Q CA 1.935 57.751 55.803 0.022 0.000 0.838 130 Q CB -1.172 27.626 28.738 0.099 0.000 0.899 130 Q HN 0.218 nan 8.270 nan 0.000 0.423 131 A N 0.495 123.212 122.820 -0.172 0.000 1.908 131 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 131 A C 2.451 179.886 177.584 -0.248 0.000 1.181 131 A CA 1.731 53.468 52.037 -0.499 0.000 0.627 131 A CB -0.746 17.702 19.000 -0.920 0.000 0.818 131 A HN 0.219 nan 8.150 nan 0.000 0.445 132 V N -0.100 119.750 119.914 -0.106 0.000 2.343 132 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 132 V C 2.485 178.595 176.094 0.027 0.000 1.051 132 V CA 2.362 64.683 62.300 0.035 0.000 1.036 132 V CB -0.659 31.208 31.823 0.074 0.000 0.654 132 V HN 0.643 nan 8.190 nan 0.000 0.451 133 K N -0.482 119.905 120.400 -0.021 0.000 2.103 133 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 133 K C 2.197 178.738 176.600 -0.097 0.000 1.048 133 K CA 1.877 58.139 56.287 -0.041 0.000 0.930 133 K CB -0.171 32.313 32.500 -0.026 0.000 0.716 133 K HN 0.430 nan 8.250 nan 0.000 0.444 134 M N -0.626 118.906 119.600 -0.113 0.000 2.123 134 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 134 M C 1.985 178.198 176.300 -0.146 0.000 1.069 134 M CA 1.967 57.191 55.300 -0.127 0.000 1.133 134 M CB -0.309 32.199 32.600 -0.152 0.000 1.356 134 M HN 0.270 nan 8.290 nan 0.000 0.415 135 G N -0.200 108.508 108.800 -0.152 0.000 2.469 135 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 135 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 135 G C 1.475 176.020 174.900 -0.591 0.000 1.150 135 G CA 1.103 46.106 45.100 -0.161 0.000 0.763 135 G HN 0.636 nan 8.290 nan 0.000 0.561 136 A N 0.158 122.516 122.820 -0.771 0.000 1.933 136 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 136 A C 2.370 179.703 177.584 -0.418 0.000 1.175 136 A CA 1.723 53.161 52.037 -0.998 0.000 0.628 136 A CB -0.369 18.393 19.000 -0.396 0.000 0.814 136 A HN 0.357 nan 8.150 nan 0.000 0.444 137 R N -0.743 119.607 120.500 -0.249 0.000 2.075 137 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 137 R C 2.067 178.281 176.300 -0.144 0.000 1.114 137 R CA 0.983 56.994 56.100 -0.149 0.000 0.972 137 R CB -0.333 29.899 30.300 -0.113 0.000 0.869 137 R HN 0.531 nan 8.270 nan 0.000 0.437 138 L N -0.314 120.847 121.223 -0.103 0.000 1.989 138 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 138 L C 2.269 179.107 176.870 -0.052 0.000 1.071 138 L CA 1.536 56.359 54.840 -0.029 0.000 0.749 138 L CB -0.549 41.588 42.059 0.130 0.000 0.890 138 L HN 0.190 nan 8.230 nan 0.000 0.431 139 F N 0.571 120.413 119.950 -0.180 0.000 2.120 139 F HA -0.339 4.188 4.527 -0.000 0.000 0.300 139 F C 2.431 178.174 175.800 -0.096 0.000 1.095 139 F CA 1.582 59.521 58.000 -0.103 0.000 1.249 139 F CB -0.178 38.703 39.000 -0.198 0.000 0.995 139 F HN 0.046 nan 8.300 nan 0.000 0.480 140 A N -0.081 122.786 122.820 0.079 0.000 1.972 140 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 140 A C 2.027 179.522 177.584 -0.148 0.000 1.169 140 A CA 1.811 53.861 52.037 0.021 0.000 0.635 140 A CB -0.705 18.288 19.000 -0.013 0.000 0.810 140 A HN 0.506 nan 8.150 nan 0.000 0.446 141 N N -1.525 116.983 118.700 -0.320 0.000 2.290 141 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 141 N C 0.803 175.986 175.510 -0.545 0.000 1.016 141 N CA 1.406 54.121 53.050 -0.558 0.000 0.871 141 N CB -0.207 37.700 38.487 -0.965 0.000 0.987 141 N HN 0.629 nan 8.380 nan 0.000 0.431 142 Y N -1.234 118.994 120.300 -0.121 0.000 2.445 142 Y HA 0.303 4.853 4.550 -0.000 0.000 0.247 142 Y C 1.614 177.381 175.900 -0.221 0.000 1.129 142 Y CA -0.587 57.431 58.100 -0.138 0.000 1.251 142 Y CB 0.021 38.435 38.460 -0.077 0.000 1.176 142 Y HN 0.034 nan 8.280 nan 0.000 0.522 143 C N -1.650 117.467 119.300 -0.305 0.000 3.637 143 C HA 0.086 4.546 4.460 -0.000 0.000 0.439 143 C C 2.549 177.286 174.990 -0.421 0.000 1.443 143 C CA 0.497 59.214 59.018 -0.502 0.000 2.037 143 C CB -0.508 26.459 27.740 -1.288 0.000 2.957 143 C HN 0.510 nan 8.230 nan 0.000 0.669 144 S N 1.369 116.885 115.700 -0.307 0.000 2.423 144 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 144 S C 1.499 176.069 174.600 -0.049 0.000 1.014 144 S CA 1.113 59.297 58.200 -0.027 0.000 0.965 144 S CB -0.547 62.687 63.200 0.056 0.000 0.785 144 S HN 0.452 nan 8.310 nan 0.000 0.495 145 I N 0.739 121.238 120.570 -0.119 0.000 2.394 145 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 145 I C 2.256 178.216 176.117 -0.263 0.000 1.136 145 I CA 0.850 62.061 61.300 -0.148 0.000 1.425 145 I CB -0.218 37.703 38.000 -0.132 0.000 1.079 145 I HN 0.429 nan 8.210 nan 0.000 0.425 146 C N -1.239 117.866 119.300 -0.326 0.000 2.520 146 C HA 0.071 4.531 4.460 -0.000 0.000 0.291 146 C C 2.225 176.909 174.990 -0.510 0.000 1.364 146 C CA 0.016 58.644 59.018 -0.650 0.000 1.781 146 C CB -0.774 26.601 27.740 -0.608 0.000 2.171 146 C HN 0.427 nan 8.230 nan 0.000 0.516 147 H N 0.670 119.704 119.070 -0.060 0.000 2.538 147 H HA 0.291 4.846 4.556 -0.000 0.000 0.286 147 H C 1.232 176.667 175.328 0.178 0.000 1.035 147 H CA 1.010 57.144 56.048 0.142 0.000 1.169 147 H CB -0.487 29.467 29.762 0.320 0.000 1.417 147 H HN 0.605 nan 8.280 nan 0.000 0.567 148 G N 0.757 109.645 108.800 0.148 0.000 2.785 148 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.685 148 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.685 148 G C 1.001 176.036 174.900 0.225 0.000 1.480 148 G CA 0.154 45.338 45.100 0.140 0.000 0.915 148 G HN 0.369 nan 8.290 nan 0.000 0.576 149 S N -0.593 115.194 115.700 0.145 0.000 2.481 149 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 149 S C 1.513 176.205 174.600 0.152 0.000 0.996 149 S CA 1.710 60.008 58.200 0.162 0.000 0.942 149 S CB 0.019 63.269 63.200 0.084 0.000 0.768 149 S HN 1.142 nan 8.310 nan 0.000 0.520 150 D N 0.796 121.264 120.400 0.113 0.000 2.339 150 D HA 0.399 5.039 4.640 -0.000 0.000 0.217 150 D C 1.061 177.379 176.300 0.029 0.000 1.050 150 D CA 0.462 54.496 54.000 0.056 0.000 0.856 150 D CB -0.274 40.545 40.800 0.031 0.000 0.922 150 D HN 0.550 nan 8.370 nan 0.000 0.518 151 A N 0.208 123.100 122.820 0.120 0.000 2.861 151 A HA -0.308 4.012 4.320 -0.000 0.000 0.261 151 A C 1.254 178.890 177.584 0.087 0.000 1.351 151 A CA 1.466 53.568 52.037 0.108 0.000 0.904 151 A CB -2.519 16.303 19.000 -0.296 0.000 1.076 151 A HN 0.388 nan 8.150 nan 0.000 0.729 152 K N -0.463 119.987 120.400 0.084 0.000 2.372 152 K HA 0.389 4.709 4.320 -0.000 0.000 0.200 152 K C 1.264 177.915 176.600 0.086 0.000 1.022 152 K CA 0.501 56.814 56.287 0.043 0.000 1.125 152 K CB 0.114 32.620 32.500 0.009 0.000 0.855 152 K HN 1.734 nan 8.250 nan 0.000 0.524 153 G N 1.631 110.530 108.800 0.164 0.000 2.749 153 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 153 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 153 G C -0.262 174.726 174.900 0.148 0.000 1.364 153 G CA -0.152 45.068 45.100 0.200 0.000 0.888 153 G HN 0.385 nan 8.290 nan 0.000 0.566 154 S N -2.106 113.712 115.700 0.197 0.000 2.672 154 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 154 S C -0.528 174.186 174.600 0.191 0.000 1.171 154 S CA -0.119 58.185 58.200 0.172 0.000 0.817 154 S CB 1.698 64.999 63.200 0.167 0.000 1.150 154 S HN 2.019 nan 8.310 nan 0.000 0.478 155 L N 1.949 123.255 121.223 0.137 0.000 2.660 155 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 155 L C 1.334 178.207 176.870 0.006 0.000 1.194 155 L CA 2.406 57.286 54.840 0.066 0.000 0.945 155 L CB -0.525 41.589 42.059 0.091 0.000 1.212 155 L HN 1.446 nan 8.230 nan 0.000 0.490 156 G N 3.053 111.680 108.800 -0.287 0.000 2.232 156 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 156 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 156 G C -0.020 174.185 174.900 -1.158 0.000 0.996 156 G CA 0.033 44.691 45.100 -0.737 0.000 0.626 156 G HN 0.494 nan 8.290 nan 0.000 0.509 157 F N 1.492 121.388 119.950 -0.089 0.000 2.579 157 F HA 0.549 5.076 4.527 -0.000 0.000 0.325 157 F C -2.400 173.421 175.800 0.035 0.000 1.162 157 F CA -2.393 55.574 58.000 -0.054 0.000 0.946 157 F CB 2.203 41.136 39.000 -0.111 0.000 1.211 157 F HN -0.204 nan 8.300 nan 0.000 0.447 158 P HA -0.062 nan 4.420 nan 0.000 0.264 158 P C -0.433 177.022 177.300 0.259 0.000 1.183 158 P CA 0.010 63.244 63.100 0.224 0.000 0.763 158 P CB 0.507 32.386 31.700 0.298 0.000 0.807 159 N N 3.143 121.893 118.700 0.084 0.000 2.420 159 N HA 0.045 4.785 4.740 -0.000 0.000 0.262 159 N C 0.533 175.974 175.510 -0.116 0.000 1.144 159 N CA 0.208 53.270 53.050 0.019 0.000 0.952 159 N CB -0.048 38.413 38.487 -0.042 0.000 1.081 159 N HN 0.300 nan 8.380 nan 0.000 0.480 160 L N 2.613 123.787 121.223 -0.082 0.000 2.509 160 L HA 0.142 4.482 4.340 -0.000 0.000 0.222 160 L C 1.976 178.680 176.870 -0.276 0.000 1.123 160 L CA 0.359 55.076 54.840 -0.205 0.000 0.856 160 L CB -0.170 41.867 42.059 -0.037 0.000 0.985 160 L HN 0.580 nan 8.230 nan 0.000 0.456 161 A N 0.216 122.902 122.820 -0.223 0.000 2.021 161 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 161 A C 0.997 178.447 177.584 -0.224 0.000 1.163 161 A CA 0.683 52.595 52.037 -0.208 0.000 0.676 161 A CB -0.371 18.535 19.000 -0.157 0.000 0.818 161 A HN 0.480 nan 8.150 nan 0.000 0.453 162 D N -1.150 119.080 120.400 -0.282 0.000 2.398 162 D HA 0.122 4.762 4.640 -0.000 0.000 0.264 162 D C 0.464 176.555 176.300 -0.348 0.000 1.263 162 D CA -0.245 53.593 54.000 -0.269 0.000 1.037 162 D CB 0.152 40.810 40.800 -0.236 0.000 1.101 162 D HN 0.116 nan 8.370 nan 0.000 0.551 163 Q N -0.967 118.681 119.800 -0.252 0.000 2.319 163 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 163 Q C -0.547 175.315 176.000 -0.230 0.000 0.896 163 Q CA 0.100 55.808 55.803 -0.159 0.000 0.942 163 Q CB 0.350 29.059 28.738 -0.047 0.000 1.083 163 Q HN 0.476 nan 8.270 nan 0.000 0.510 164 D N 0.213 120.371 120.400 -0.404 0.000 2.274 164 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 164 D C -0.897 175.092 176.300 -0.517 0.000 1.104 164 D CA -0.146 53.681 54.000 -0.288 0.000 0.840 164 D CB 0.637 41.331 40.800 -0.177 0.000 1.100 164 D HN -0.024 nan 8.370 nan 0.000 0.477 165 W N 1.678 123.007 121.300 0.048 0.000 2.702 165 W HA 0.343 5.003 4.660 -0.000 0.000 0.331 165 W C 1.439 178.000 176.519 0.071 0.000 1.049 165 W CA -0.755 56.639 57.345 0.082 0.000 1.230 165 W CB 1.424 30.939 29.460 0.093 0.000 1.408 165 W HN 0.236 nan 8.180 nan 0.000 0.492 166 R N 0.810 121.485 120.500 0.291 0.000 2.100 166 R HA 0.013 4.353 4.340 -0.000 0.000 0.220 166 R C 0.639 176.879 176.300 -0.101 0.000 1.091 166 R CA 1.028 57.150 56.100 0.035 0.000 0.986 166 R CB 0.043 30.303 30.300 -0.066 0.000 0.888 166 R HN 0.516 nan 8.270 nan 0.000 0.444 167 W N 0.710 122.154 121.300 0.239 0.000 3.239 167 W HA 0.396 5.056 4.660 -0.000 0.000 0.348 167 W C 0.176 176.776 176.519 0.135 0.000 1.183 167 W CA 0.400 57.846 57.345 0.168 0.000 1.819 167 W CB 0.860 30.411 29.460 0.152 0.000 1.091 167 W HN 0.184 nan 8.180 nan 0.000 0.629 168 G N 0.010 109.001 108.800 0.319 0.000 2.770 168 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 168 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 168 G C 0.226 175.074 174.900 -0.086 0.000 1.180 168 G CA -0.604 44.589 45.100 0.155 0.000 0.767 168 G HN 0.322 nan 8.290 nan 0.000 0.646 169 G N 0.721 109.292 108.800 -0.382 0.000 3.519 169 G HA2 0.473 4.433 3.960 -0.000 0.000 0.269 169 G HA3 0.473 4.433 3.960 -0.000 0.000 0.269 169 G C 0.328 174.901 174.900 -0.546 0.000 1.028 169 G CA 0.748 45.109 45.100 -1.232 0.000 0.809 169 G HN 1.082 nan 8.290 nan 0.000 0.521 170 D N 0.474 120.753 120.400 -0.202 0.000 2.357 170 D HA 0.304 4.944 4.640 -0.000 0.000 0.242 170 D C 1.573 177.857 176.300 -0.028 0.000 1.153 170 D CA 0.105 54.098 54.000 -0.012 0.000 0.918 170 D CB 1.525 42.319 40.800 -0.010 0.000 1.181 170 D HN -0.050 nan 8.370 nan 0.000 0.435 171 A N 1.716 124.496 122.820 -0.067 0.000 1.884 171 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 171 A C 2.249 179.775 177.584 -0.097 0.000 1.197 171 A CA 3.104 55.008 52.037 -0.223 0.000 0.637 171 A CB -1.249 17.476 19.000 -0.457 0.000 0.827 171 A HN 0.768 nan 8.150 nan 0.000 0.450 172 A N -1.073 121.705 122.820 -0.071 0.000 1.908 172 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 172 A C 2.468 180.042 177.584 -0.016 0.000 1.181 172 A CA 2.188 54.206 52.037 -0.033 0.000 0.627 172 A CB -0.894 18.092 19.000 -0.022 0.000 0.818 172 A HN 0.477 nan 8.150 nan 0.000 0.445 173 S N -0.264 115.425 115.700 -0.019 0.000 2.348 173 S HA -0.110 4.360 4.470 -0.000 0.000 0.221 173 S C 1.832 176.432 174.600 -0.001 0.000 1.033 173 S CA 1.486 59.691 58.200 0.008 0.000 1.010 173 S CB -0.487 62.724 63.200 0.018 0.000 0.891 173 S HN 0.545 nan 8.310 nan 0.000 0.442 174 I N 1.349 121.885 120.570 -0.058 0.000 2.163 174 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 174 I C 2.629 178.763 176.117 0.029 0.000 1.085 174 I CA 1.198 62.477 61.300 -0.034 0.000 1.347 174 I CB -0.315 37.625 38.000 -0.101 0.000 1.044 174 I HN 0.217 nan 8.210 nan 0.000 0.408 175 K N 0.521 120.934 120.400 0.022 0.000 2.063 175 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 175 K C 2.112 178.729 176.600 0.029 0.000 1.048 175 K CA 1.964 58.280 56.287 0.047 0.000 0.928 175 K CB -0.142 32.390 32.500 0.054 0.000 0.713 175 K HN 0.295 nan 8.250 nan 0.000 0.442 176 T N 0.603 115.161 114.554 0.006 0.000 2.746 176 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 176 T C 1.967 176.642 174.700 -0.042 0.000 1.039 176 T CA 1.622 63.711 62.100 -0.018 0.000 1.142 176 T CB -0.181 68.674 68.868 -0.022 0.000 0.866 176 T HN 0.238 nan 8.240 nan 0.000 0.444 177 S N 1.172 116.849 115.700 -0.038 0.000 2.374 177 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 177 S C 2.004 176.596 174.600 -0.013 0.000 1.037 177 S CA 1.134 59.288 58.200 -0.076 0.000 1.024 177 S CB -0.402 62.801 63.200 0.005 0.000 0.861 177 S HN 0.438 nan 8.310 nan 0.000 0.456 178 I N 0.544 121.138 120.570 0.040 0.000 2.400 178 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 178 I C 2.272 178.416 176.117 0.045 0.000 1.109 178 I CA 0.665 62.008 61.300 0.072 0.000 1.425 178 I CB -0.193 37.873 38.000 0.110 0.000 1.094 178 I HN 0.228 nan 8.210 nan 0.000 0.425 179 L N 0.874 122.113 121.223 0.025 0.000 2.005 179 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 179 L C 1.619 178.479 176.870 -0.017 0.000 1.072 179 L CA 1.931 56.776 54.840 0.008 0.000 0.744 179 L CB -0.397 41.664 42.059 0.003 0.000 0.895 179 L HN 0.356 nan 8.230 nan 0.000 0.433 180 N N -0.307 118.373 118.700 -0.034 0.000 2.254 180 N HA 0.136 4.876 4.740 -0.000 0.000 0.190 180 N C 0.736 176.207 175.510 -0.066 0.000 1.107 180 N CA 0.824 53.842 53.050 -0.053 0.000 0.869 180 N CB 0.619 39.067 38.487 -0.064 0.000 0.983 180 N HN 0.416 nan 8.380 nan 0.000 0.487 181 G N 1.049 109.812 108.800 -0.061 0.000 2.828 181 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.463 181 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.463 181 G C -0.700 174.085 174.900 -0.192 0.000 1.394 181 G CA -0.657 44.402 45.100 -0.070 0.000 0.862 181 G HN 0.376 nan 8.290 nan 0.000 0.540 182 R N -1.205 119.170 120.500 -0.208 0.000 2.535 182 R HA 0.675 5.015 4.340 -0.000 0.000 0.274 182 R C -0.791 175.435 176.300 -0.123 0.000 1.090 182 R CA -0.641 55.206 56.100 -0.423 0.000 0.930 182 R CB 1.429 31.258 30.300 -0.785 0.000 1.223 182 R HN 0.645 nan 8.270 nan 0.000 0.441 183 I N 2.775 123.323 120.570 -0.037 0.000 2.418 183 I HA 0.577 4.747 4.170 -0.000 0.000 0.287 183 I C -0.042 176.270 176.117 0.325 0.000 1.008 183 I CA -0.815 60.568 61.300 0.139 0.000 1.104 183 I CB 2.087 40.142 38.000 0.091 0.000 1.264 183 I HN 0.690 nan 8.210 nan 0.000 0.438 184 A N 4.935 127.997 122.820 0.403 0.000 2.271 184 A HA 0.907 5.227 4.320 -0.000 0.000 0.288 184 A C -0.088 177.615 177.584 0.198 0.000 1.094 184 A CA -0.388 51.881 52.037 0.386 0.000 0.828 184 A CB 1.024 20.225 19.000 0.335 0.000 1.091 184 A HN 0.861 nan 8.150 nan 0.000 0.493 185 A N 1.529 124.429 122.820 0.133 0.000 3.005 185 A HA 0.516 4.836 4.320 -0.000 0.000 0.308 185 A C -0.469 177.142 177.584 0.044 0.000 1.173 185 A CA -0.367 51.712 52.037 0.069 0.000 0.796 185 A CB 0.240 19.275 19.000 0.059 0.000 1.325 185 A HN 0.718 nan 8.150 nan 0.000 0.467 186 M N 3.507 123.135 119.600 0.045 0.000 2.194 186 M HA 0.309 4.789 4.480 -0.000 0.000 0.347 186 M C -2.398 173.891 176.300 -0.019 0.000 1.439 186 M CA -2.148 53.197 55.300 0.075 0.000 1.131 186 M CB 0.279 32.924 32.600 0.076 0.000 1.733 186 M HN 0.343 nan 8.290 nan 0.000 0.467 187 P HA 0.278 nan 4.420 nan 0.000 0.276 187 P C -1.267 175.661 177.300 -0.621 0.000 1.261 187 P CA -0.582 62.287 63.100 -0.385 0.000 0.800 187 P CB 0.389 31.735 31.700 -0.590 0.000 1.066 188 A N 0.183 122.628 122.820 -0.624 0.000 2.320 188 A HA 0.326 4.646 4.320 -0.000 0.000 0.287 188 A C -0.080 177.046 177.584 -0.764 0.000 1.181 188 A CA -0.485 51.248 52.037 -0.506 0.000 0.831 188 A CB -0.375 18.468 19.000 -0.261 0.000 1.102 188 A HN 0.633 nan 8.150 nan 0.000 0.513 189 W N 2.146 123.400 121.300 -0.077 0.000 3.107 189 W HA 0.246 4.906 4.660 -0.000 0.000 0.293 189 W C 1.936 178.401 176.519 -0.090 0.000 1.239 189 W CA 0.304 57.606 57.345 -0.071 0.000 1.653 189 W CB -0.038 29.386 29.460 -0.059 0.000 1.068 189 W HN 0.921 nan 8.180 nan 0.000 0.615 190 G N 1.575 110.371 108.800 -0.006 0.000 2.853 190 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.234 190 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.234 190 G C 1.529 176.418 174.900 -0.018 0.000 1.198 190 G CA 1.813 46.865 45.100 -0.080 0.000 0.767 190 G HN 0.182 nan 8.290 nan 0.000 0.657 191 Q N 0.184 119.967 119.800 -0.028 0.000 2.083 191 Q HA 0.087 4.427 4.340 -0.000 0.000 0.198 191 Q C 3.037 179.054 176.000 0.029 0.000 0.969 191 Q CA 1.449 57.248 55.803 -0.007 0.000 0.838 191 Q CB -0.780 27.945 28.738 -0.021 0.000 0.900 191 Q HN 0.520 nan 8.270 nan 0.000 0.436 192 A N 0.700 123.557 122.820 0.062 0.000 1.933 192 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 192 A C 1.936 179.597 177.584 0.128 0.000 1.175 192 A CA 1.150 53.261 52.037 0.124 0.000 0.628 192 A CB -0.311 18.844 19.000 0.258 0.000 0.814 192 A HN 0.365 nan 8.150 nan 0.000 0.444 193 I N -2.609 118.043 120.570 0.137 0.000 4.187 193 I HA 0.338 4.508 4.170 -0.000 0.000 0.326 193 I C 0.821 176.965 176.117 0.045 0.000 1.302 193 I CA 0.921 62.278 61.300 0.094 0.000 1.196 193 I CB 0.343 38.417 38.000 0.124 0.000 1.095 193 I HN 0.487 nan 8.210 nan 0.000 0.411 194 G N 1.903 110.726 108.800 0.038 0.000 2.721 194 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 194 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 194 G C 0.211 175.117 174.900 0.011 0.000 1.236 194 G CA 0.084 45.194 45.100 0.017 0.000 0.786 194 G HN 0.273 nan 8.290 nan 0.000 0.616 195 E N 0.282 120.483 120.200 0.002 0.000 2.085 195 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 195 E C 2.322 178.924 176.600 0.003 0.000 0.994 195 E CA 2.124 58.523 56.400 -0.003 0.000 0.801 195 E CB -0.020 29.679 29.700 -0.002 0.000 0.743 195 E HN 0.543 nan 8.360 nan 0.000 0.453 196 E N -0.487 119.716 120.200 0.004 0.000 2.118 196 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 196 E C 2.032 178.635 176.600 0.004 0.000 0.992 196 E CA 1.165 57.568 56.400 0.005 0.000 0.804 196 E CB -0.731 28.971 29.700 0.003 0.000 0.741 196 E HN 0.425 nan 8.360 nan 0.000 0.458 197 G N 0.802 109.603 108.800 0.003 0.000 2.418 197 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 197 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 197 G C 1.861 176.762 174.900 0.003 0.000 1.158 197 G CA 0.980 46.079 45.100 -0.003 0.000 0.771 197 G HN 0.193 nan 8.290 nan 0.000 0.545 198 V N 0.829 120.750 119.914 0.012 0.000 2.261 198 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 198 V C 2.780 178.883 176.094 0.016 0.000 1.047 198 V CA 2.357 64.667 62.300 0.016 0.000 1.015 198 V CB -0.540 31.286 31.823 0.004 0.000 0.642 198 V HN 0.342 nan 8.190 nan 0.000 0.446 199 K N 0.200 120.608 120.400 0.014 0.000 2.074 199 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 199 K C 2.033 178.651 176.600 0.031 0.000 1.048 199 K CA 1.871 58.170 56.287 0.020 0.000 0.926 199 K CB -0.317 32.193 32.500 0.017 0.000 0.713 199 K HN 0.465 nan 8.250 nan 0.000 0.444 200 N N 0.321 119.038 118.700 0.029 0.000 2.109 200 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 200 N C 1.961 177.520 175.510 0.081 0.000 1.034 200 N CA 1.605 54.681 53.050 0.044 0.000 0.846 200 N CB -0.577 37.922 38.487 0.019 0.000 1.010 200 N HN 0.049 nan 8.380 nan 0.000 0.425 201 V N 0.391 120.343 119.914 0.064 0.000 2.407 201 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 201 V C 2.469 178.649 176.094 0.144 0.000 1.055 201 V CA 1.657 64.035 62.300 0.129 0.000 1.049 201 V CB -1.447 30.421 31.823 0.075 0.000 0.662 201 V HN 0.222 nan 8.190 nan 0.000 0.455 202 A N 0.995 123.859 122.820 0.072 0.000 1.865 202 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 202 A C 2.528 180.145 177.584 0.055 0.000 1.191 202 A CA 2.742 54.804 52.037 0.042 0.000 0.623 202 A CB -1.204 17.809 19.000 0.023 0.000 0.826 202 A HN 0.765 nan 8.150 nan 0.000 0.444 203 A N -1.120 121.740 122.820 0.066 0.000 1.892 203 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 203 A C 2.101 179.726 177.584 0.068 0.000 1.188 203 A CA 1.874 53.948 52.037 0.061 0.000 0.631 203 A CB -0.866 18.171 19.000 0.062 0.000 0.822 203 A HN 0.827 nan 8.150 nan 0.000 0.447 204 F N 0.760 120.700 119.950 -0.017 0.000 2.095 204 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 204 F C 2.212 177.976 175.800 -0.060 0.000 1.104 204 F CA 2.100 60.075 58.000 -0.041 0.000 1.232 204 F CB -0.442 38.530 39.000 -0.046 0.000 0.987 204 F HN 0.032 nan 8.300 nan 0.000 0.475 205 V N 1.212 121.045 119.914 -0.135 0.000 2.295 205 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 205 V C 2.676 178.712 176.094 -0.097 0.000 1.049 205 V CA 2.318 64.504 62.300 -0.190 0.000 1.024 205 V CB -0.793 31.015 31.823 -0.026 0.000 0.648 205 V HN 0.342 nan 8.190 nan 0.000 0.447 206 R N 0.063 120.562 120.500 -0.002 0.000 2.070 206 R HA -0.218 4.122 4.340 -0.000 0.000 0.233 206 R C 2.440 178.715 176.300 -0.041 0.000 1.137 206 R CA 2.301 58.439 56.100 0.064 0.000 0.945 206 R CB -0.217 30.128 30.300 0.075 0.000 0.845 206 R HN 0.493 nan 8.270 nan 0.000 0.430 207 K N -0.253 120.089 120.400 -0.096 0.000 1.991 207 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 207 K C 1.534 178.013 176.600 -0.202 0.000 1.038 207 K CA 1.865 58.083 56.287 -0.114 0.000 0.943 207 K CB -0.037 32.419 32.500 -0.074 0.000 0.736 207 K HN 0.068 nan 8.250 nan 0.000 0.440 208 D N 0.548 120.731 120.400 -0.361 0.000 2.162 208 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 208 D C 1.945 177.950 176.300 -0.492 0.000 0.967 208 D CA 0.863 54.595 54.000 -0.447 0.000 0.840 208 D CB 0.135 40.584 40.800 -0.585 0.000 0.972 208 D HN 0.218 nan 8.370 nan 0.000 0.482 209 L N -0.046 120.816 121.223 -0.601 0.000 2.145 209 L HA 0.153 4.493 4.340 -0.000 0.000 0.201 209 L C 2.098 178.848 176.870 -0.201 0.000 1.075 209 L CA 0.835 55.444 54.840 -0.386 0.000 0.773 209 L CB -0.191 41.626 42.059 -0.404 0.000 0.936 209 L HN -0.064 nan 8.230 nan 0.000 0.451 210 A N -0.387 122.345 122.820 -0.147 0.000 2.275 210 A HA 0.313 4.633 4.320 -0.000 0.000 0.212 210 A C 1.604 179.087 177.584 -0.168 0.000 1.201 210 A CA 0.579 52.527 52.037 -0.149 0.000 0.843 210 A CB -0.352 18.579 19.000 -0.115 0.000 0.873 210 A HN 0.485 nan 8.150 nan 0.000 0.492 211 G N -0.532 108.180 108.800 -0.146 0.000 2.249 211 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.273 211 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.273 211 G C -0.038 174.801 174.900 -0.102 0.000 1.036 211 G CA 0.679 45.706 45.100 -0.121 0.000 0.824 211 G HN 0.468 nan 8.290 nan 0.000 0.504 212 L N 0.500 121.671 121.223 -0.087 0.000 2.331 212 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 212 L C -1.745 175.102 176.870 -0.040 0.000 1.022 212 L CA -2.497 52.307 54.840 -0.061 0.000 0.812 212 L CB 2.035 44.068 42.059 -0.043 0.000 1.257 212 L HN -0.047 nan 8.230 nan 0.000 0.435 213 P HA 0.267 nan 4.420 nan 0.000 0.279 213 P C -0.962 176.334 177.300 -0.007 0.000 1.252 213 P CA -0.468 62.620 63.100 -0.021 0.000 0.811 213 P CB 0.839 32.528 31.700 -0.019 0.000 1.035 214 L N 2.523 123.744 121.223 -0.004 0.000 2.375 214 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 214 L C -1.795 175.079 176.870 0.007 0.000 1.107 214 L CA -1.991 52.852 54.840 0.006 0.000 0.806 214 L CB 0.078 42.142 42.059 0.008 0.000 1.146 214 L HN 0.266 nan 8.230 nan 0.000 0.447 215 P HA 0.051 nan 4.420 nan 0.000 0.268 215 P C -0.488 176.817 177.300 0.009 0.000 1.205 215 P CA -0.340 62.766 63.100 0.011 0.000 0.771 215 P CB 0.450 32.159 31.700 0.015 0.000 0.858 216 E N 1.531 121.736 120.200 0.007 0.000 2.452 216 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 216 E C 0.605 177.209 176.600 0.007 0.000 0.987 216 E CA 0.467 56.870 56.400 0.006 0.000 0.926 216 E CB -0.149 29.553 29.700 0.004 0.000 0.934 216 E HN 0.772 nan 8.360 nan 0.000 0.452 217 G N 3.643 112.447 108.800 0.007 0.000 2.325 217 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.274 217 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.274 217 G C 0.010 174.916 174.900 0.010 0.000 0.921 217 G CA 0.711 45.816 45.100 0.008 0.000 1.340 217 G HN 0.554 nan 8.290 nan 0.000 0.447 218 T N -0.867 113.694 114.554 0.012 0.000 3.150 218 T HA 0.469 4.819 4.350 -0.000 0.000 0.383 218 T C -0.055 174.654 174.700 0.015 0.000 1.313 218 T CA -0.209 61.899 62.100 0.014 0.000 1.235 218 T CB 1.138 70.016 68.868 0.017 0.000 1.088 218 T HN 0.449 nan 8.240 nan 0.000 0.556 219 D N 2.073 122.481 120.400 0.014 0.000 2.540 219 D HA 0.384 5.024 4.640 -0.000 0.000 0.237 219 D C 0.422 176.732 176.300 0.016 0.000 1.181 219 D CA -0.452 53.556 54.000 0.014 0.000 1.119 219 D CB -0.273 40.534 40.800 0.011 0.000 1.119 219 D HN 0.684 nan 8.370 nan 0.000 0.498 220 A N 1.679 124.512 122.820 0.021 0.000 2.310 220 A HA 0.303 4.623 4.320 -0.000 0.000 0.299 220 A C 0.132 177.733 177.584 0.027 0.000 1.147 220 A CA -0.873 51.179 52.037 0.026 0.000 0.818 220 A CB 0.709 19.730 19.000 0.035 0.000 1.096 220 A HN 0.395 nan 8.150 nan 0.000 0.495 221 D N 2.551 122.965 120.400 0.022 0.000 2.383 221 D HA 0.133 4.773 4.640 -0.000 0.000 0.245 221 D C 0.571 176.889 176.300 0.029 0.000 1.263 221 D CA -0.209 53.802 54.000 0.019 0.000 0.936 221 D CB 0.487 41.290 40.800 0.006 0.000 1.053 221 D HN 0.304 nan 8.370 nan 0.000 0.507 222 L N 3.013 124.266 121.223 0.050 0.000 2.291 222 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 222 L C 2.343 179.253 176.870 0.067 0.000 1.120 222 L CA 1.012 55.911 54.840 0.099 0.000 0.799 222 L CB -0.286 41.842 42.059 0.116 0.000 0.925 222 L HN 0.288 nan 8.230 nan 0.000 0.446 223 S N -0.763 114.946 115.700 0.015 0.000 2.357 223 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 223 S C 2.194 176.744 174.600 -0.083 0.000 1.031 223 S CA 0.894 59.076 58.200 -0.030 0.000 0.982 223 S CB -0.366 62.823 63.200 -0.018 0.000 0.853 223 S HN 0.510 nan 8.310 nan 0.000 0.458 224 A N 1.977 124.763 122.820 -0.057 0.000 1.859 224 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 224 A C 2.389 179.903 177.584 -0.117 0.000 1.198 224 A CA 2.000 53.995 52.037 -0.070 0.000 0.629 224 A CB -1.720 17.257 19.000 -0.038 0.000 0.830 224 A HN 0.513 nan 8.150 nan 0.000 0.446 225 G N -0.415 108.332 108.800 -0.089 0.000 2.513 225 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.219 225 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.219 225 G C 1.651 176.267 174.900 -0.472 0.000 1.160 225 G CA 1.620 46.652 45.100 -0.113 0.000 0.767 225 G HN 0.657 nan 8.290 nan 0.000 0.571 226 K N 0.336 120.299 120.400 -0.728 0.000 2.032 226 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 226 K C 2.402 178.642 176.600 -0.600 0.000 1.048 226 K CA 1.566 57.102 56.287 -1.253 0.000 0.927 226 K CB -0.175 31.945 32.500 -0.634 0.000 0.712 226 K HN 0.232 nan 8.250 nan 0.000 0.441 227 N N 0.436 118.943 118.700 -0.321 0.000 2.084 227 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 227 N C 1.902 177.309 175.510 -0.171 0.000 1.030 227 N CA 1.432 54.369 53.050 -0.188 0.000 0.849 227 N CB -0.490 37.920 38.487 -0.128 0.000 1.012 227 N HN 0.025 nan 8.380 nan 0.000 0.423 228 V N 1.114 120.923 119.914 -0.174 0.000 2.282 228 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 228 V C 2.120 178.102 176.094 -0.187 0.000 1.057 228 V CA 1.625 63.827 62.300 -0.163 0.000 1.032 228 V CB -0.791 30.951 31.823 -0.135 0.000 0.645 228 V HN 0.272 nan 8.190 nan 0.000 0.447 229 Y N 1.277 121.399 120.300 -0.296 0.000 2.128 229 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 229 Y C 2.386 178.181 175.900 -0.176 0.000 1.154 229 Y CA 1.820 59.788 58.100 -0.220 0.000 1.149 229 Y CB -0.511 37.848 38.460 -0.168 0.000 0.976 229 Y HN 0.156 nan 8.280 nan 0.000 0.505 230 A N -0.409 122.396 122.820 -0.025 0.000 1.969 230 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 230 A C 2.100 179.607 177.584 -0.128 0.000 1.169 230 A CA 1.724 53.743 52.037 -0.029 0.000 0.635 230 A CB -0.731 18.260 19.000 -0.014 0.000 0.810 230 A HN 0.577 nan 8.150 nan 0.000 0.445 231 Q N -0.805 118.899 119.800 -0.159 0.000 2.123 231 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 231 Q C 1.620 177.491 176.000 -0.216 0.000 0.966 231 Q CA 2.468 58.178 55.803 -0.155 0.000 0.845 231 Q CB -0.080 28.574 28.738 -0.139 0.000 0.907 231 Q HN 0.566 nan 8.270 nan 0.000 0.439 232 T N -2.082 112.266 114.554 -0.343 0.000 3.221 232 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 232 T C 1.801 176.188 174.700 -0.522 0.000 0.988 232 T CA 0.452 62.269 62.100 -0.471 0.000 1.163 232 T CB -0.676 67.724 68.868 -0.779 0.000 1.098 232 T HN 0.281 nan 8.240 nan 0.000 0.422 233 C N 2.861 121.761 119.300 -0.666 0.000 2.413 233 C HA 0.160 4.620 4.460 -0.000 0.000 0.277 233 C C 3.147 177.770 174.990 -0.613 0.000 1.265 233 C CA 0.579 59.201 59.018 -0.660 0.000 1.752 233 C CB -1.512 25.666 27.740 -0.937 0.000 1.998 233 C HN 0.673 nan 8.230 nan 0.000 0.489 234 A N 0.851 123.229 122.820 -0.737 0.000 2.070 234 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 234 A C 2.211 179.710 177.584 -0.142 0.000 1.159 234 A CA 1.934 53.757 52.037 -0.356 0.000 0.656 234 A CB -0.562 18.345 19.000 -0.156 0.000 0.800 234 A HN 0.449 nan 8.150 nan 0.000 0.453 235 V N -1.239 118.578 119.914 -0.160 0.000 2.358 235 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 235 V C 2.398 178.445 176.094 -0.079 0.000 1.047 235 V CA 2.082 64.329 62.300 -0.088 0.000 1.035 235 V CB -1.157 30.623 31.823 -0.072 0.000 0.658 235 V HN 0.718 nan 8.190 nan 0.000 0.452 236 C N -1.265 117.960 119.300 -0.124 0.000 2.513 236 C HA 0.112 4.572 4.460 -0.000 0.000 0.292 236 C C 2.430 177.275 174.990 -0.242 0.000 1.359 236 C CA -0.007 58.893 59.018 -0.198 0.000 1.778 236 C CB -0.916 26.655 27.740 -0.282 0.000 2.180 236 C HN 0.578 nan 8.230 nan 0.000 0.509 237 H N 0.952 120.004 119.070 -0.030 0.000 2.548 237 H HA 0.243 4.799 4.556 -0.000 0.000 0.265 237 H C 1.387 176.786 175.328 0.119 0.000 0.969 237 H CA 1.182 57.266 56.048 0.060 0.000 1.155 237 H CB -0.286 29.556 29.762 0.133 0.000 1.394 237 H HN 0.578 nan 8.280 nan 0.000 0.570 238 G N 2.548 111.439 108.800 0.151 0.000 2.854 238 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 238 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 238 G C -0.159 174.913 174.900 0.287 0.000 1.202 238 G CA -0.350 44.846 45.100 0.159 0.000 0.878 238 G HN 0.385 nan 8.290 nan 0.000 0.583 239 Q N 1.751 121.701 119.800 0.250 0.000 2.286 239 Q HA 0.536 4.876 4.340 -0.000 0.000 0.257 239 Q C 1.137 177.287 176.000 0.249 0.000 0.941 239 Q CA 0.390 56.434 55.803 0.401 0.000 0.912 239 Q CB 1.097 29.997 28.738 0.271 0.000 1.192 239 Q HN 2.646 nan 8.270 nan 0.000 0.410 240 G N 1.874 110.790 108.800 0.194 0.000 2.259 240 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 240 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 240 G C 0.730 175.670 174.900 0.068 0.000 1.001 240 G CA 0.092 45.241 45.100 0.082 0.000 0.627 240 G HN 1.831 nan 8.290 nan 0.000 0.501 241 G N -0.113 108.800 108.800 0.187 0.000 2.182 241 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.248 241 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.248 241 G C 0.489 175.497 174.900 0.180 0.000 1.042 241 G CA 1.165 46.399 45.100 0.223 0.000 0.775 241 G HN 1.098 nan 8.290 nan 0.000 0.501 242 E N -0.037 120.256 120.200 0.155 0.000 2.478 242 E HA 0.421 4.771 4.350 -0.000 0.000 0.198 242 E C 1.751 178.427 176.600 0.127 0.000 1.046 242 E CA 1.175 57.645 56.400 0.115 0.000 0.870 242 E CB -0.057 29.696 29.700 0.088 0.000 0.818 242 E HN 1.918 nan 8.360 nan 0.000 0.527 243 G N 0.502 109.403 108.800 0.169 0.000 2.781 243 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.683 243 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.683 243 G C -0.517 174.421 174.900 0.062 0.000 1.390 243 G CA -0.344 44.844 45.100 0.147 0.000 0.850 243 G HN 0.078 nan 8.290 nan 0.000 0.557 244 M N 1.437 121.031 119.600 -0.010 0.000 2.060 244 M HA 0.507 4.987 4.480 -0.000 0.000 0.275 244 M C 1.077 177.334 176.300 -0.071 0.000 0.919 244 M CA -0.056 55.224 55.300 -0.033 0.000 0.970 244 M CB 1.794 34.363 32.600 -0.052 0.000 1.670 244 M HN 1.257 nan 8.290 nan 0.000 0.440 245 A N 1.894 124.706 122.820 -0.014 0.000 2.070 245 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 245 A C 2.045 179.654 177.584 0.042 0.000 1.159 245 A CA 1.990 54.028 52.037 0.001 0.000 0.656 245 A CB -0.277 18.774 19.000 0.086 0.000 0.800 245 A HN 0.902 nan 8.150 nan 0.000 0.453 246 A N -0.287 122.562 122.820 0.048 0.000 1.940 246 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 246 A C 1.836 179.490 177.584 0.118 0.000 1.176 246 A CA 1.542 53.640 52.037 0.102 0.000 0.631 246 A CB -0.377 18.663 19.000 0.066 0.000 0.814 246 A HN 0.513 nan 8.150 nan 0.000 0.446 247 L N -1.939 119.253 121.223 -0.051 0.000 2.693 247 L HA 0.316 4.656 4.340 -0.000 0.000 0.235 247 L C 1.517 178.038 176.870 -0.581 0.000 1.127 247 L CA 0.323 55.097 54.840 -0.110 0.000 0.914 247 L CB -0.017 41.974 42.059 -0.114 0.000 1.193 247 L HN 0.484 nan 8.230 nan 0.000 0.502 248 G N 1.221 109.404 108.800 -1.029 0.000 2.187 248 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.261 248 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.261 248 G C 0.499 174.971 174.900 -0.714 0.000 1.000 248 G CA 0.283 44.374 45.100 -1.680 0.000 0.718 248 G HN 0.533 nan 8.290 nan 0.000 0.519 249 A N 1.243 123.809 122.820 -0.425 0.000 2.476 249 A HA 0.583 4.902 4.320 -0.000 0.000 0.275 249 A C -0.950 176.594 177.584 -0.066 0.000 1.133 249 A CA -0.379 51.490 52.037 -0.279 0.000 0.797 249 A CB 0.384 19.098 19.000 -0.478 0.000 1.081 249 A HN 0.322 nan 8.150 nan 0.000 0.510 250 P HA 0.201 nan 4.420 nan 0.000 0.276 250 P C -0.574 176.904 177.300 0.296 0.000 1.244 250 P CA -0.571 62.630 63.100 0.170 0.000 0.801 250 P CB 0.812 32.628 31.700 0.193 0.000 1.006 251 K N 2.075 122.621 120.400 0.244 0.000 2.295 251 K HA 0.181 4.501 4.320 -0.000 0.000 0.270 251 K C 0.025 176.845 176.600 0.367 0.000 1.011 251 K CA -0.146 56.290 56.287 0.249 0.000 0.953 251 K CB 0.423 33.012 32.500 0.148 0.000 0.956 251 K HN 0.421 nan 8.250 nan 0.000 0.477 252 L N 1.462 122.875 121.223 0.316 0.000 2.858 252 L HA 0.004 4.344 4.340 -0.000 0.000 0.251 252 L C 0.734 177.750 176.870 0.244 0.000 1.149 252 L CA -0.132 54.957 54.840 0.414 0.000 0.955 252 L CB -0.049 42.120 42.059 0.184 0.000 1.289 252 L HN 0.760 nan 8.230 nan 0.000 0.542 253 N N -1.035 117.719 118.700 0.090 0.000 2.370 253 N HA -0.028 4.712 4.740 -0.000 0.000 0.198 253 N C 0.124 175.567 175.510 -0.112 0.000 1.156 253 N CA 0.107 53.140 53.050 -0.028 0.000 0.839 253 N CB 0.448 38.919 38.487 -0.026 0.000 0.989 253 N HN 0.055 nan 8.380 nan 0.000 0.468 254 S N -1.663 113.921 115.700 -0.194 0.000 2.563 254 S HA 0.613 5.083 4.470 -0.000 0.000 0.279 254 S C -0.207 173.873 174.600 -0.867 0.000 1.155 254 S CA -0.366 57.603 58.200 -0.385 0.000 0.928 254 S CB 0.853 63.902 63.200 -0.252 0.000 1.107 254 S HN 0.226 nan 8.310 nan 0.000 0.462 255 A N 3.691 125.834 122.820 -1.128 0.000 2.206 255 A HA 0.468 4.788 4.320 -0.000 0.000 0.211 255 A C 2.118 179.121 177.584 -0.967 0.000 1.158 255 A CA 1.191 52.093 52.037 -1.891 0.000 0.761 255 A CB -0.885 17.358 19.000 -1.263 0.000 0.801 255 A HN 1.426 nan 8.150 nan 0.000 0.473 256 A N -0.153 122.320 122.820 -0.578 0.000 1.917 256 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 256 A C 2.069 179.524 177.584 -0.216 0.000 1.182 256 A CA 1.797 53.649 52.037 -0.309 0.000 0.633 256 A CB -0.921 17.940 19.000 -0.233 0.000 0.819 256 A HN 0.837 nan 8.150 nan 0.000 0.448 257 G N -2.534 106.144 108.800 -0.203 0.000 3.371 257 G HA2 0.315 4.275 3.960 -0.000 0.000 0.248 257 G HA3 0.315 4.275 3.960 -0.000 0.000 0.248 257 G C -0.214 174.763 174.900 0.127 0.000 1.161 257 G CA -0.552 44.517 45.100 -0.051 0.000 0.796 257 G HN 0.333 nan 8.290 nan 0.000 0.539 258 W N 1.121 122.385 121.300 -0.060 0.000 2.287 258 W HA 0.400 5.060 4.660 -0.000 0.000 0.313 258 W C 1.329 177.776 176.519 -0.120 0.000 1.267 258 W CA -1.580 55.729 57.345 -0.060 0.000 1.201 258 W CB 0.591 30.037 29.460 -0.022 0.000 1.196 258 W HN 0.125 nan 8.180 nan 0.000 0.536 259 I N 0.086 120.619 120.570 -0.062 0.000 3.860 259 I HA 0.112 4.282 4.170 -0.000 0.000 0.319 259 I C 0.007 175.839 176.117 -0.475 0.000 1.279 259 I CA 0.391 61.493 61.300 -0.331 0.000 1.220 259 I CB -0.124 37.556 38.000 -0.533 0.000 1.027 259 I HN 0.293 nan 8.210 nan 0.000 0.428 260 Y N 2.601 122.926 120.300 0.042 0.000 2.636 260 Y HA 0.608 5.158 4.550 -0.000 0.000 0.260 260 Y C 1.206 177.127 175.900 0.035 0.000 1.177 260 Y CA 0.104 58.204 58.100 0.000 0.000 1.209 260 Y CB 0.411 38.839 38.460 -0.054 0.000 1.166 260 Y HN 0.359 nan 8.280 nan 0.000 0.531 261 G N 0.706 109.619 108.800 0.188 0.000 2.712 261 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.683 261 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.683 261 G C 0.295 175.365 174.900 0.284 0.000 1.320 261 G CA -0.162 45.051 45.100 0.190 0.000 0.847 261 G HN 0.474 nan 8.290 nan 0.000 0.553 262 S N -1.988 113.878 115.700 0.277 0.000 2.787 262 S HA 0.535 5.005 4.470 -0.000 0.000 0.255 262 S C 0.928 175.674 174.600 0.242 0.000 1.051 262 S CA 1.056 59.509 58.200 0.421 0.000 1.124 262 S CB 0.051 63.484 63.200 0.387 0.000 1.104 262 S HN 2.318 nan 8.310 nan 0.000 0.623 263 S N 1.431 117.218 115.700 0.145 0.000 2.576 263 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 263 S C 1.130 175.777 174.600 0.079 0.000 1.339 263 S CA -0.775 57.482 58.200 0.095 0.000 1.039 263 S CB 0.609 63.851 63.200 0.070 0.000 0.902 263 S HN 0.357 nan 8.310 nan 0.000 0.516 264 L N 2.679 123.940 121.223 0.062 0.000 1.997 264 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 264 L C 2.747 179.639 176.870 0.036 0.000 1.074 264 L CA 2.054 56.922 54.840 0.047 0.000 0.763 264 L CB -1.322 40.760 42.059 0.038 0.000 0.890 264 L HN 1.050 nan 8.230 nan 0.000 0.434 265 G N -1.325 107.497 108.800 0.037 0.000 2.513 265 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 265 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 265 G C 1.396 176.316 174.900 0.034 0.000 1.160 265 G CA 0.941 46.061 45.100 0.034 0.000 0.767 265 G HN 0.469 nan 8.290 nan 0.000 0.571 266 Q N -0.376 119.449 119.800 0.042 0.000 2.119 266 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 266 Q C 2.699 178.704 176.000 0.008 0.000 0.972 266 Q CA 0.750 56.578 55.803 0.041 0.000 0.847 266 Q CB -0.218 28.562 28.738 0.070 0.000 0.903 266 Q HN 0.466 nan 8.270 nan 0.000 0.433 267 L N 0.409 121.626 121.223 -0.009 0.000 2.046 267 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 267 L C 2.421 179.267 176.870 -0.040 0.000 1.077 267 L CA 1.325 56.123 54.840 -0.071 0.000 0.747 267 L CB -0.367 41.648 42.059 -0.073 0.000 0.896 267 L HN 0.292 nan 8.230 nan 0.000 0.432 268 Q N -0.722 119.073 119.800 -0.008 0.000 2.124 268 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 268 Q C 2.241 178.240 176.000 -0.002 0.000 0.977 268 Q CA 1.625 57.427 55.803 -0.001 0.000 0.850 268 Q CB -0.094 28.650 28.738 0.011 0.000 0.901 268 Q HN 0.368 nan 8.270 nan 0.000 0.429 269 Q N -0.167 119.641 119.800 0.014 0.000 2.123 269 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 269 Q C 1.836 177.842 176.000 0.010 0.000 0.966 269 Q CA 1.624 57.454 55.803 0.046 0.000 0.845 269 Q CB -0.057 28.717 28.738 0.059 0.000 0.907 269 Q HN 0.255 nan 8.270 nan 0.000 0.439 270 T N 0.384 114.912 114.554 -0.042 0.000 2.674 270 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 270 T C 1.675 176.359 174.700 -0.025 0.000 1.039 270 T CA 1.545 63.589 62.100 -0.094 0.000 1.150 270 T CB -0.248 68.542 68.868 -0.131 0.000 0.864 270 T HN 0.259 nan 8.240 nan 0.000 0.427 271 I N 0.551 121.127 120.570 0.009 0.000 2.286 271 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 271 I C 2.746 178.931 176.117 0.113 0.000 1.115 271 I CA 1.191 62.559 61.300 0.114 0.000 1.392 271 I CB -0.315 37.723 38.000 0.064 0.000 1.065 271 I HN 0.126 nan 8.210 nan 0.000 0.418 272 R N 0.391 120.871 120.500 -0.034 0.000 2.062 272 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 272 R C 1.572 177.655 176.300 -0.362 0.000 1.128 272 R CA 1.633 57.605 56.100 -0.213 0.000 0.960 272 R CB -0.092 30.008 30.300 -0.334 0.000 0.855 272 R HN 0.405 nan 8.270 nan 0.000 0.432 273 H N -1.020 118.023 119.070 -0.046 0.000 2.594 273 H HA 0.333 4.889 4.556 -0.000 0.000 0.279 273 H C 0.398 175.651 175.328 -0.126 0.000 1.042 273 H CA 0.060 56.056 56.048 -0.087 0.000 1.177 273 H CB 1.266 30.982 29.762 -0.077 0.000 1.524 273 H HN 0.561 nan 8.280 nan 0.000 0.537 274 G N 1.134 109.907 108.800 -0.045 0.000 2.796 274 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 274 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 274 G C -0.867 173.951 174.900 -0.136 0.000 1.381 274 G CA -0.819 44.228 45.100 -0.088 0.000 0.867 274 G HN 0.242 nan 8.290 nan 0.000 0.552 275 R N -0.199 120.214 120.500 -0.145 0.000 2.698 275 R HA 0.510 4.850 4.340 -0.000 0.000 0.275 275 R C -0.813 175.442 176.300 -0.074 0.000 1.001 275 R CA -0.937 55.026 56.100 -0.228 0.000 0.896 275 R CB 1.649 31.696 30.300 -0.423 0.000 1.218 275 R HN 0.593 nan 8.270 nan 0.000 0.462 276 N N -0.411 118.267 118.700 -0.038 0.000 2.703 276 N HA 0.192 4.932 4.740 -0.000 0.000 0.283 276 N C -0.284 175.287 175.510 0.103 0.000 1.851 276 N CA -0.210 52.866 53.050 0.044 0.000 0.826 276 N CB 1.587 40.086 38.487 0.019 0.000 1.239 276 N HN 0.763 nan 8.380 nan 0.000 0.495 277 G N 0.578 109.488 108.800 0.182 0.000 2.353 277 G HA2 0.084 4.044 3.960 -0.000 0.000 0.239 277 G HA3 0.084 4.044 3.960 -0.000 0.000 0.239 277 G C -0.319 174.695 174.900 0.190 0.000 1.295 277 G CA 0.051 45.277 45.100 0.210 0.000 0.884 277 G HN 0.314 nan 8.290 nan 0.000 0.537 278 Q N 0.881 120.773 119.800 0.154 0.000 2.309 278 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 278 Q C -0.735 175.359 176.000 0.157 0.000 1.023 278 Q CA -0.927 54.960 55.803 0.140 0.000 0.758 278 Q CB 2.262 31.067 28.738 0.111 0.000 1.247 278 Q HN 0.494 nan 8.270 nan 0.000 0.455 279 M N 4.478 124.162 119.600 0.140 0.000 2.055 279 M HA 0.418 4.898 4.480 -0.000 0.000 0.347 279 M C -2.681 173.679 176.300 0.100 0.000 1.123 279 M CA -2.430 52.962 55.300 0.153 0.000 1.035 279 M CB 0.723 33.419 32.600 0.159 0.000 1.484 279 M HN 0.181 nan 8.290 nan 0.000 0.428 280 P HA 0.254 nan 4.420 nan 0.000 0.269 280 P C -1.143 176.225 177.300 0.113 0.000 1.209 280 P CA -0.198 62.973 63.100 0.118 0.000 0.776 280 P CB 0.417 32.202 31.700 0.141 0.000 0.876 281 A N 2.612 125.487 122.820 0.092 0.000 2.354 281 A HA 0.213 4.533 4.320 -0.000 0.000 0.269 281 A C 0.832 178.466 177.584 0.083 0.000 1.109 281 A CA -0.140 51.925 52.037 0.046 0.000 0.800 281 A CB 0.194 19.186 19.000 -0.014 0.000 1.045 281 A HN 0.484 nan 8.150 nan 0.000 0.489 282 Q N 0.691 120.527 119.800 0.060 0.000 2.281 282 Q HA -0.039 4.301 4.340 -0.000 0.000 0.215 282 Q C 1.649 177.639 176.000 -0.016 0.000 0.867 282 Q CA 0.460 56.313 55.803 0.083 0.000 0.940 282 Q CB 0.211 29.001 28.738 0.086 0.000 1.111 282 Q HN 0.977 nan 8.270 nan 0.000 0.513 283 Q N 1.112 120.879 119.800 -0.054 0.000 2.173 283 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 283 Q C 1.762 177.680 176.000 -0.135 0.000 0.989 283 Q CA 1.769 57.525 55.803 -0.079 0.000 0.872 283 Q CB 0.215 28.906 28.738 -0.079 0.000 0.909 283 Q HN 0.138 nan 8.270 nan 0.000 0.420 284 Q N -1.393 118.254 119.800 -0.254 0.000 2.089 284 Q HA -0.047 4.293 4.340 -0.000 0.000 0.195 284 Q C 1.957 177.757 176.000 -0.334 0.000 0.963 284 Q CA 1.366 56.955 55.803 -0.356 0.000 0.834 284 Q CB -0.253 28.137 28.738 -0.581 0.000 0.906 284 Q HN 0.570 nan 8.270 nan 0.000 0.452 285 Y N 0.145 120.395 120.300 -0.084 0.000 2.263 285 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 285 Y C 2.142 177.931 175.900 -0.186 0.000 1.130 285 Y CA 0.791 58.813 58.100 -0.129 0.000 1.179 285 Y CB -0.093 38.277 38.460 -0.150 0.000 0.998 285 Y HN -0.021 nan 8.280 nan 0.000 0.532 286 L N -1.968 119.223 121.223 -0.052 0.000 2.609 286 L HA 0.452 4.792 4.340 -0.000 0.000 0.230 286 L C 0.900 177.729 176.870 -0.068 0.000 1.064 286 L CA 0.279 55.048 54.840 -0.118 0.000 0.873 286 L CB -0.112 41.866 42.059 -0.135 0.000 1.139 286 L HN 0.241 nan 8.230 nan 0.000 0.490 287 G N 0.803 109.569 108.800 -0.057 0.000 2.758 287 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 287 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 287 G C -0.084 174.806 174.900 -0.017 0.000 1.389 287 G CA -0.201 44.869 45.100 -0.051 0.000 0.845 287 G HN 0.108 nan 8.290 nan 0.000 0.572 288 D N 0.376 120.767 120.400 -0.015 0.000 2.116 288 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 288 D C 1.916 178.264 176.300 0.079 0.000 0.998 288 D CA 1.849 55.858 54.000 0.015 0.000 0.836 288 D CB -0.065 40.727 40.800 -0.013 0.000 0.951 288 D HN 0.515 nan 8.370 nan 0.000 0.449 289 D N 0.960 121.401 120.400 0.068 0.000 2.095 289 D HA -0.128 4.512 4.640 -0.000 0.000 0.192 289 D C 2.066 178.545 176.300 0.299 0.000 0.990 289 D CA 0.956 55.069 54.000 0.188 0.000 0.836 289 D CB -0.254 40.560 40.800 0.024 0.000 0.979 289 D HN 0.183 nan 8.370 nan 0.000 0.447 290 K N 0.266 120.792 120.400 0.210 0.000 2.059 290 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 290 K C 2.178 178.911 176.600 0.221 0.000 1.050 290 K CA 0.954 57.401 56.287 0.267 0.000 0.927 290 K CB -0.412 32.188 32.500 0.166 0.000 0.714 290 K HN 0.030 nan 8.250 nan 0.000 0.447 291 V N 0.801 120.816 119.914 0.168 0.000 2.407 291 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 291 V C 2.297 178.516 176.094 0.208 0.000 1.055 291 V CA 1.716 64.111 62.300 0.158 0.000 1.049 291 V CB -0.618 31.269 31.823 0.106 0.000 0.662 291 V HN 0.442 nan 8.190 nan 0.000 0.455 292 H N -0.263 118.872 119.070 0.108 0.000 2.293 292 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 292 H C 2.346 177.734 175.328 0.100 0.000 1.082 292 H CA 1.881 57.986 56.048 0.096 0.000 1.308 292 H CB 0.055 29.883 29.762 0.109 0.000 1.375 292 H HN 0.320 nan 8.280 nan 0.000 0.495 293 L N 0.453 121.720 121.223 0.075 0.000 2.079 293 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 293 L C 2.674 179.582 176.870 0.064 0.000 1.081 293 L CA 0.813 55.636 54.840 -0.028 0.000 0.752 293 L CB -0.239 41.836 42.059 0.026 0.000 0.896 293 L HN 0.298 nan 8.230 nan 0.000 0.433 294 L N -1.016 120.302 121.223 0.158 0.000 2.179 294 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 294 L C 2.759 179.785 176.870 0.260 0.000 1.096 294 L CA 0.911 55.904 54.840 0.254 0.000 0.779 294 L CB -0.556 41.660 42.059 0.263 0.000 0.922 294 L HN 0.187 nan 8.230 nan 0.000 0.443 295 A N 0.016 122.938 122.820 0.170 0.000 1.873 295 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 295 A C 2.550 180.202 177.584 0.113 0.000 1.186 295 A CA 1.586 53.706 52.037 0.139 0.000 0.616 295 A CB -0.831 18.233 19.000 0.107 0.000 0.823 295 A HN 0.355 nan 8.150 nan 0.000 0.442 296 A N -1.076 121.759 122.820 0.025 0.000 1.873 296 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 296 A C 2.168 179.822 177.584 0.115 0.000 1.193 296 A CA 2.013 54.050 52.037 0.001 0.000 0.629 296 A CB -1.048 17.866 19.000 -0.142 0.000 0.826 296 A HN 0.812 nan 8.150 nan 0.000 0.447 297 Y N 0.767 121.076 120.300 0.015 0.000 2.097 297 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 297 Y C 2.411 178.334 175.900 0.038 0.000 1.152 297 Y CA 2.040 60.148 58.100 0.015 0.000 1.136 297 Y CB -0.678 37.800 38.460 0.030 0.000 0.975 297 Y HN 0.058 nan 8.280 nan 0.000 0.498 298 V N -0.293 119.635 119.914 0.024 0.000 2.332 298 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 298 V C 2.114 178.226 176.094 0.030 0.000 1.055 298 V CA 2.252 64.536 62.300 -0.025 0.000 1.038 298 V CB -1.221 30.737 31.823 0.225 0.000 0.651 298 V HN 0.581 nan 8.190 nan 0.000 0.450 299 Y N 1.859 122.132 120.300 -0.045 0.000 2.165 299 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 299 Y C 2.908 178.773 175.900 -0.058 0.000 1.155 299 Y CA 2.010 60.075 58.100 -0.058 0.000 1.164 299 Y CB -0.390 38.025 38.460 -0.076 0.000 0.978 299 Y HN 0.409 nan 8.280 nan 0.000 0.513 300 S N -0.387 115.311 115.700 -0.003 0.000 2.356 300 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 300 S C 1.978 176.466 174.600 -0.187 0.000 1.032 300 S CA 1.350 59.501 58.200 -0.082 0.000 1.005 300 S CB -1.074 62.089 63.200 -0.063 0.000 0.867 300 S HN 0.340 nan 8.310 nan 0.000 0.449 301 L N 2.552 123.593 121.223 -0.303 0.000 2.171 301 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 301 L C 1.605 178.370 176.870 -0.175 0.000 1.084 301 L CA 1.880 56.542 54.840 -0.297 0.000 0.771 301 L CB -1.210 40.626 42.059 -0.371 0.000 0.890 301 L HN 0.631 nan 8.230 nan 0.000 0.437 302 S N 0.082 115.703 115.700 -0.131 0.000 3.334 302 S HA 0.570 5.040 4.470 -0.000 0.000 0.188 302 S C -0.136 174.396 174.600 -0.113 0.000 1.404 302 S CA -0.692 57.455 58.200 -0.089 0.000 1.040 302 S CB -0.023 63.195 63.200 0.031 0.000 1.352 302 S HN 0.517 nan 8.310 nan 0.000 0.501 303 Q N 0.000 119.739 119.800 -0.101 0.000 2.315 303 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 303 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 303 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481