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 1u7t_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLAT AERLVGQGAS AVLLDLPNSG GEAQAKKLGN DATA SEQUENCE NCVFAPADVT SEKDVQTALA LAKGKFGRVD VAVNCAGIAV ASKTYNLKKG DATA SEQUENCE QTHTLEDFQR VLDVNLMGTF NVIRLVAGEM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVMTI APGLFGTPLL DATA SEQUENCE TSLPEKVRNF LASQVPFPSR LGDPAEYAHL VQAIIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.583 174.600 -0.029 0.000 1.055 7 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 7 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 8 V N -1.371 118.522 119.914 -0.034 0.000 3.623 8 V HA 0.534 4.654 4.120 0.000 0.000 0.271 8 V C 0.999 177.067 176.094 -0.042 0.000 1.248 8 V CA 0.971 63.246 62.300 -0.041 0.000 1.156 8 V CB -1.438 30.356 31.823 -0.048 0.000 0.870 8 V HN 1.487 nan 8.190 nan 0.000 0.453 9 K N 1.319 121.698 120.400 -0.034 0.000 2.473 9 K HA 0.385 4.705 4.320 0.000 0.000 0.277 9 K C 1.535 178.113 176.600 -0.037 0.000 1.052 9 K CA 0.870 57.137 56.287 -0.034 0.000 1.114 9 K CB -1.214 31.272 32.500 -0.023 0.000 0.869 9 K HN 1.866 nan 8.250 nan 0.000 0.481 10 G N 0.931 109.702 108.800 -0.049 0.000 2.225 10 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 10 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 10 G C 0.388 175.251 174.900 -0.062 0.000 0.988 10 G CA 0.278 45.348 45.100 -0.050 0.000 0.625 10 G HN 0.789 nan 8.290 nan 0.000 0.527 11 L N 0.844 122.028 121.223 -0.066 0.000 2.439 11 L HA 0.486 4.826 4.340 0.000 0.000 0.269 11 L C 0.668 177.476 176.870 -0.104 0.000 1.179 11 L CA -0.621 54.179 54.840 -0.066 0.000 0.828 11 L CB 1.233 43.259 42.059 -0.055 0.000 1.106 11 L HN -0.041 nan 8.230 nan 0.000 0.467 12 V N 2.158 122.021 119.914 -0.085 0.000 2.347 12 V HA 0.556 4.676 4.120 0.000 0.000 0.280 12 V C 0.256 176.313 176.094 -0.062 0.000 1.021 12 V CA -0.486 61.750 62.300 -0.107 0.000 0.847 12 V CB 1.167 32.969 31.823 -0.036 0.000 0.990 12 V HN 0.840 nan 8.190 nan 0.000 0.444 13 A N 4.914 127.690 122.820 -0.073 0.000 2.318 13 A HA 0.803 5.123 4.320 0.000 0.000 0.317 13 A C -0.633 176.951 177.584 0.001 0.000 1.159 13 A CA -0.545 51.473 52.037 -0.031 0.000 0.799 13 A CB 1.482 20.461 19.000 -0.035 0.000 1.194 13 A HN 0.612 nan 8.150 nan 0.000 0.479 14 V N 4.242 124.166 119.914 0.016 0.000 2.385 14 V HA 0.284 4.404 4.120 0.000 0.000 0.269 14 V C -0.205 175.906 176.094 0.029 0.000 1.043 14 V CA 0.100 62.420 62.300 0.033 0.000 0.906 14 V CB 0.655 32.495 31.823 0.027 0.000 0.995 14 V HN 0.686 nan 8.190 nan 0.000 0.467 15 I N 5.134 125.730 120.570 0.043 0.000 2.359 15 I HA 0.286 4.456 4.170 0.000 0.000 0.284 15 I C 0.718 176.867 176.117 0.053 0.000 1.018 15 I CA -0.306 61.023 61.300 0.048 0.000 1.173 15 I CB 1.762 39.794 38.000 0.053 0.000 1.326 15 I HN 0.668 nan 8.210 nan 0.000 0.462 16 T N 1.745 116.324 114.554 0.042 0.000 2.913 16 T HA 0.432 4.782 4.350 0.000 0.000 0.297 16 T C 1.201 175.924 174.700 0.039 0.000 1.029 16 T CA 0.337 62.462 62.100 0.041 0.000 1.104 16 T CB 1.512 70.395 68.868 0.026 0.000 0.964 16 T HN 1.023 nan 8.240 nan 0.000 0.532 17 G N 1.515 110.342 108.800 0.045 0.000 2.153 17 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 17 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 17 G C 1.000 175.920 174.900 0.033 0.000 0.994 17 G CA 0.293 45.411 45.100 0.031 0.000 0.698 17 G HN 1.495 nan 8.290 nan 0.000 0.521 18 G N -0.192 108.644 108.800 0.060 0.000 2.625 18 G HA2 0.319 4.279 3.960 0.000 0.000 0.214 18 G HA3 0.319 4.279 3.960 0.000 0.000 0.214 18 G C 1.568 176.496 174.900 0.047 0.000 1.132 18 G CA 1.665 46.801 45.100 0.061 0.000 0.782 18 G HN 1.516 nan 8.290 nan 0.000 0.538 19 A N -0.721 122.120 122.820 0.035 0.000 2.169 19 A HA 0.535 4.855 4.320 0.000 0.000 0.212 19 A C 1.218 178.789 177.584 -0.021 0.000 1.153 19 A CA 0.967 52.995 52.037 -0.015 0.000 0.756 19 A CB 0.100 19.064 19.000 -0.059 0.000 0.813 19 A HN 0.395 nan 8.150 nan 0.000 0.471 20 S N -3.663 112.031 115.700 -0.010 0.000 2.607 20 S HA 0.553 5.023 4.470 0.000 0.000 0.273 20 S C 0.826 175.413 174.600 -0.021 0.000 1.148 20 S CA 0.427 58.617 58.200 -0.016 0.000 0.833 20 S CB 0.796 63.985 63.200 -0.018 0.000 1.130 20 S HN 1.787 nan 8.310 nan 0.000 0.470 21 G N 2.323 111.111 108.800 -0.020 0.000 2.698 21 G HA2 -0.312 3.648 3.960 0.000 0.000 0.337 21 G HA3 -0.312 3.648 3.960 0.000 0.000 0.337 21 G C 0.958 175.824 174.900 -0.056 0.000 1.286 21 G CA 1.032 46.113 45.100 -0.031 0.000 1.000 21 G HN 0.987 nan 8.290 nan 0.000 0.547 22 L N 1.274 122.402 121.223 -0.158 0.000 2.056 22 L HA 0.097 4.437 4.340 0.000 0.000 0.207 22 L C 3.335 180.148 176.870 -0.094 0.000 1.078 22 L CA 1.631 56.309 54.840 -0.269 0.000 0.749 22 L CB -1.072 40.492 42.059 -0.825 0.000 0.901 22 L HN 0.658 nan 8.230 nan 0.000 0.433 23 G N 0.524 109.279 108.800 -0.075 0.000 2.418 23 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 23 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 23 G C 1.596 176.519 174.900 0.038 0.000 1.158 23 G CA 0.750 45.859 45.100 0.015 0.000 0.771 23 G HN 0.216 nan 8.290 nan 0.000 0.545 24 L N 1.400 122.635 121.223 0.019 0.000 2.046 24 L HA 0.145 4.485 4.340 0.000 0.000 0.208 24 L C 2.989 179.883 176.870 0.040 0.000 1.077 24 L CA 2.233 57.089 54.840 0.027 0.000 0.747 24 L CB -0.701 41.365 42.059 0.011 0.000 0.896 24 L HN 0.223 nan 8.230 nan 0.000 0.432 25 A N -1.730 121.120 122.820 0.051 0.000 1.969 25 A HA -0.152 4.168 4.320 0.000 0.000 0.218 25 A C 2.224 179.860 177.584 0.087 0.000 1.169 25 A CA 2.003 54.083 52.037 0.072 0.000 0.635 25 A CB -1.107 17.950 19.000 0.095 0.000 0.810 25 A HN 0.518 nan 8.150 nan 0.000 0.445 26 T N 0.409 115.030 114.554 0.111 0.000 2.746 26 T HA -0.041 4.309 4.350 0.000 0.000 0.267 26 T C 2.243 176.974 174.700 0.052 0.000 1.039 26 T CA 1.587 63.746 62.100 0.098 0.000 1.142 26 T CB -0.450 68.504 68.868 0.143 0.000 0.866 26 T HN 0.592 nan 8.240 nan 0.000 0.444 27 A N 1.563 124.412 122.820 0.049 0.000 1.877 27 A HA -0.158 4.162 4.320 0.000 0.000 0.216 27 A C 2.202 179.800 177.584 0.023 0.000 1.186 27 A CA 1.824 53.880 52.037 0.031 0.000 0.620 27 A CB -0.635 18.389 19.000 0.040 0.000 0.822 27 A HN 0.566 nan 8.150 nan 0.000 0.443 28 E N -0.866 119.353 120.200 0.031 0.000 2.038 28 E HA -0.240 4.110 4.350 0.000 0.000 0.195 28 E C 2.312 178.926 176.600 0.023 0.000 1.000 28 E CA 1.546 57.962 56.400 0.027 0.000 0.803 28 E CB -0.187 29.532 29.700 0.032 0.000 0.750 28 E HN 0.635 nan 8.360 nan 0.000 0.448 29 R N 0.824 121.343 120.500 0.031 0.000 2.073 29 R HA -0.151 4.189 4.340 0.000 0.000 0.234 29 R C 2.278 178.582 176.300 0.007 0.000 1.134 29 R CA 1.251 57.367 56.100 0.027 0.000 0.952 29 R CB -0.240 30.084 30.300 0.039 0.000 0.850 29 R HN 0.143 nan 8.270 nan 0.000 0.433 30 L N 0.107 121.328 121.223 -0.003 0.000 2.027 30 L HA -0.137 4.203 4.340 0.000 0.000 0.206 30 L C 2.490 179.341 176.870 -0.032 0.000 1.074 30 L CA 0.982 55.807 54.840 -0.024 0.000 0.745 30 L CB -0.468 41.571 42.059 -0.034 0.000 0.898 30 L HN 0.100 nan 8.230 nan 0.000 0.433 31 V N 0.513 120.410 119.914 -0.028 0.000 2.392 31 V HA -0.234 3.886 4.120 0.000 0.000 0.249 31 V C 2.616 178.697 176.094 -0.020 0.000 1.059 31 V CA 2.030 64.309 62.300 -0.034 0.000 1.051 31 V CB -1.269 30.543 31.823 -0.020 0.000 0.658 31 V HN 0.598 nan 8.190 nan 0.000 0.455 32 G N -1.166 107.630 108.800 -0.007 0.000 2.448 32 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 32 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 32 G C 1.277 176.175 174.900 -0.004 0.000 1.127 32 G CA 0.315 45.415 45.100 -0.000 0.000 0.766 32 G HN 0.506 nan 8.290 nan 0.000 0.552 33 Q N -0.063 119.730 119.800 -0.011 0.000 2.212 33 Q HA 0.237 4.577 4.340 0.000 0.000 0.213 33 Q C 1.494 177.479 176.000 -0.024 0.000 0.874 33 Q CA 0.445 56.240 55.803 -0.014 0.000 0.965 33 Q CB 0.594 29.323 28.738 -0.016 0.000 1.074 33 Q HN 0.522 nan 8.270 nan 0.000 0.473 34 G N 0.404 109.187 108.800 -0.029 0.000 2.176 34 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 34 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 34 G C 0.365 175.229 174.900 -0.060 0.000 0.979 34 G CA 0.147 45.226 45.100 -0.036 0.000 0.641 34 G HN 0.579 nan 8.290 nan 0.000 0.530 35 A N -0.245 122.530 122.820 -0.074 0.000 2.252 35 A HA 0.866 5.186 4.320 0.000 0.000 0.305 35 A C 0.617 178.093 177.584 -0.180 0.000 1.097 35 A CA 0.646 52.615 52.037 -0.113 0.000 0.849 35 A CB 0.883 19.826 19.000 -0.095 0.000 1.142 35 A HN 1.040 nan 8.150 nan 0.000 0.499 36 S N -0.541 114.981 115.700 -0.297 0.000 2.509 36 S HA 0.710 5.180 4.470 0.000 0.000 0.297 36 S C -0.194 174.155 174.600 -0.419 0.000 1.118 36 S CA -0.075 57.801 58.200 -0.541 0.000 1.074 36 S CB 1.578 64.065 63.200 -1.188 0.000 1.038 36 S HN 1.304 nan 8.310 nan 0.000 0.498 37 A N 1.929 124.571 122.820 -0.295 0.000 2.386 37 A HA 0.755 5.075 4.320 0.000 0.000 0.311 37 A C -1.033 176.600 177.584 0.081 0.000 1.068 37 A CA -0.691 51.295 52.037 -0.084 0.000 0.743 37 A CB 1.122 20.108 19.000 -0.023 0.000 1.258 37 A HN 0.611 nan 8.150 nan 0.000 0.429 38 V N 3.328 123.316 119.914 0.124 0.000 2.328 38 V HA 0.268 4.388 4.120 0.000 0.000 0.278 38 V C -0.254 175.921 176.094 0.135 0.000 1.021 38 V CA -0.203 62.206 62.300 0.182 0.000 0.838 38 V CB 0.976 32.900 31.823 0.167 0.000 0.999 38 V HN 0.711 nan 8.190 nan 0.000 0.447 39 L N 6.212 127.541 121.223 0.176 0.000 2.363 39 L HA 0.409 4.749 4.340 0.000 0.000 0.286 39 L C -0.102 176.898 176.870 0.216 0.000 1.106 39 L CA -0.009 54.948 54.840 0.194 0.000 0.859 39 L CB 0.508 42.705 42.059 0.230 0.000 1.223 39 L HN 0.505 nan 8.230 nan 0.000 0.446 40 L N 4.569 125.867 121.223 0.125 0.000 2.261 40 L HA 0.447 4.787 4.340 0.000 0.000 0.289 40 L C -0.598 176.347 176.870 0.125 0.000 1.059 40 L CA 0.321 55.207 54.840 0.077 0.000 0.816 40 L CB 0.604 42.679 42.059 0.027 0.000 1.191 40 L HN 0.623 nan 8.230 nan 0.000 0.431 41 D N 3.419 123.939 120.400 0.200 0.000 2.639 41 D HA 0.301 4.941 4.640 0.000 0.000 0.271 41 D C -0.777 175.677 176.300 0.255 0.000 1.254 41 D CA -0.495 53.637 54.000 0.220 0.000 0.810 41 D CB 1.785 42.722 40.800 0.229 0.000 1.351 41 D HN 0.317 nan 8.370 nan 0.000 0.427 42 L N 1.696 123.025 121.223 0.176 0.000 2.482 42 L HA 0.140 4.480 4.340 0.000 0.000 0.273 42 L C -1.197 175.820 176.870 0.245 0.000 1.228 42 L CA -1.087 53.843 54.840 0.150 0.000 0.827 42 L CB 0.244 42.355 42.059 0.087 0.000 1.099 42 L HN 0.339 nan 8.230 nan 0.000 0.494 43 P HA -0.144 nan 4.420 nan 0.000 0.216 43 P C 0.751 178.139 177.300 0.146 0.000 1.150 43 P CA 1.277 64.515 63.100 0.230 0.000 0.837 43 P CB -0.064 31.709 31.700 0.121 0.000 0.786 44 N N -0.710 118.041 118.700 0.084 0.000 2.515 44 N HA -0.035 4.705 4.740 0.000 0.000 0.185 44 N C 0.547 176.062 175.510 0.009 0.000 1.109 44 N CA 0.258 53.331 53.050 0.038 0.000 0.903 44 N CB -0.407 38.097 38.487 0.028 0.000 0.969 44 N HN 0.183 nan 8.380 nan 0.000 0.450 45 S N -0.205 115.504 115.700 0.014 0.000 2.634 45 S HA 0.365 4.835 4.470 0.000 0.000 0.261 45 S C 1.119 175.630 174.600 -0.149 0.000 1.271 45 S CA -0.273 57.900 58.200 -0.045 0.000 0.985 45 S CB 1.093 64.283 63.200 -0.017 0.000 0.968 45 S HN 0.205 nan 8.310 nan 0.000 0.568 46 G N -0.667 108.031 108.800 -0.170 0.000 3.496 46 G HA2 0.425 4.385 3.960 0.000 0.000 0.273 46 G HA3 0.425 4.385 3.960 0.000 0.000 0.273 46 G C 0.930 175.609 174.900 -0.369 0.000 1.279 46 G CA -0.110 44.856 45.100 -0.224 0.000 1.041 46 G HN 0.941 nan 8.290 nan 0.000 0.539 47 G N 0.869 109.270 108.800 -0.665 0.000 2.440 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 47 G C 1.541 175.949 174.900 -0.820 0.000 1.154 47 G CA 1.148 45.722 45.100 -0.876 0.000 0.767 47 G HN 0.427 nan 8.290 nan 0.000 0.552 48 E N 1.238 120.819 120.200 -1.031 0.000 2.058 48 E HA -0.063 4.287 4.350 0.000 0.000 0.194 48 E C 2.788 179.296 176.600 -0.154 0.000 0.997 48 E CA 1.466 57.663 56.400 -0.338 0.000 0.801 48 E CB -0.802 28.822 29.700 -0.127 0.000 0.746 48 E HN 0.295 nan 8.360 nan 0.000 0.450 49 A N 0.600 123.316 122.820 -0.172 0.000 1.933 49 A HA -0.175 4.145 4.320 0.000 0.000 0.218 49 A C 2.108 179.649 177.584 -0.073 0.000 1.175 49 A CA 1.516 53.498 52.037 -0.091 0.000 0.628 49 A CB -0.426 18.523 19.000 -0.084 0.000 0.814 49 A HN 0.209 nan 8.150 nan 0.000 0.444 50 Q N -0.589 119.149 119.800 -0.104 0.000 2.172 50 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 50 Q C 2.379 178.372 176.000 -0.013 0.000 0.964 50 Q CA 1.396 57.166 55.803 -0.054 0.000 0.855 50 Q CB -0.616 28.085 28.738 -0.062 0.000 0.918 50 Q HN 0.660 nan 8.270 nan 0.000 0.444 51 A N 1.540 124.359 122.820 -0.003 0.000 1.930 51 A HA -0.177 4.143 4.320 0.000 0.000 0.217 51 A C 2.427 180.045 177.584 0.057 0.000 1.175 51 A CA 2.394 54.471 52.037 0.066 0.000 0.627 51 A CB -0.585 18.500 19.000 0.142 0.000 0.815 51 A HN 0.391 nan 8.150 nan 0.000 0.443 52 K N 0.494 120.913 120.400 0.032 0.000 2.057 52 K HA -0.079 4.242 4.320 0.000 0.000 0.206 52 K C 1.993 178.607 176.600 0.024 0.000 1.050 52 K CA 1.688 57.993 56.287 0.030 0.000 0.935 52 K CB -0.700 31.810 32.500 0.017 0.000 0.715 52 K HN 0.594 nan 8.250 nan 0.000 0.439 53 K N -0.106 120.302 120.400 0.012 0.000 2.152 53 K HA 0.017 4.337 4.320 0.000 0.000 0.206 53 K C 2.094 178.705 176.600 0.019 0.000 1.048 53 K CA 1.374 57.667 56.287 0.011 0.000 0.933 53 K CB -0.209 32.293 32.500 0.002 0.000 0.721 53 K HN 0.323 nan 8.250 nan 0.000 0.447 54 L N -0.391 120.849 121.223 0.028 0.000 2.418 54 L HA 0.006 4.346 4.340 0.000 0.000 0.218 54 L C 1.053 177.945 176.870 0.037 0.000 1.125 54 L CA 0.285 55.144 54.840 0.031 0.000 0.835 54 L CB 0.030 42.111 42.059 0.036 0.000 0.953 54 L HN 0.388 nan 8.230 nan 0.000 0.454 55 G N -0.248 108.579 108.800 0.046 0.000 2.396 55 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 55 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 55 G C -0.079 174.866 174.900 0.076 0.000 1.248 55 G CA -0.016 45.113 45.100 0.050 0.000 1.033 55 G HN 0.164 nan 8.290 nan 0.000 0.502 56 N N 0.117 118.862 118.700 0.077 0.000 2.364 56 N HA -0.061 4.679 4.740 0.000 0.000 0.183 56 N C 1.482 177.103 175.510 0.185 0.000 1.022 56 N CA 1.257 54.373 53.050 0.109 0.000 0.883 56 N CB -0.098 38.441 38.487 0.087 0.000 0.965 56 N HN 0.496 nan 8.380 nan 0.000 0.438 57 N N -0.416 118.360 118.700 0.126 0.000 2.295 57 N HA 0.146 4.886 4.740 0.000 0.000 0.221 57 N C -1.098 174.444 175.510 0.053 0.000 1.129 57 N CA -0.190 52.905 53.050 0.075 0.000 0.836 57 N CB 0.555 39.013 38.487 -0.048 0.000 1.040 57 N HN 0.115 nan 8.380 nan 0.000 0.494 58 C N 1.060 120.486 119.300 0.210 0.000 2.551 58 C HA 0.656 5.116 4.460 0.000 0.000 0.332 58 C C -0.552 174.600 174.990 0.270 0.000 1.139 58 C CA -0.632 58.509 59.018 0.206 0.000 1.328 58 C CB -0.055 27.747 27.740 0.103 0.000 1.903 58 C HN 0.124 nan 8.230 nan 0.000 0.459 59 V N 3.468 123.572 119.914 0.316 0.000 3.074 59 V HA 0.792 4.912 4.120 0.000 0.000 0.314 59 V C -1.039 175.201 176.094 0.243 0.000 1.117 59 V CA -0.744 61.689 62.300 0.222 0.000 1.014 59 V CB 1.911 33.798 31.823 0.108 0.000 1.057 59 V HN 0.883 nan 8.190 nan 0.000 0.438 60 F N 2.712 122.690 119.950 0.048 0.000 2.415 60 F HA 0.866 5.393 4.527 0.000 0.000 0.348 60 F C 0.184 175.996 175.800 0.020 0.000 1.119 60 F CA -0.918 57.102 58.000 0.034 0.000 1.069 60 F CB 0.969 39.983 39.000 0.023 0.000 1.124 60 F HN 0.963 nan 8.300 nan 0.000 0.472 61 A N 8.577 131.113 122.820 -0.474 0.000 2.293 61 A HA 0.611 4.931 4.320 0.000 0.000 0.312 61 A C -2.829 174.264 177.584 -0.819 0.000 1.309 61 A CA -1.741 49.965 52.037 -0.552 0.000 0.839 61 A CB 0.066 18.935 19.000 -0.218 0.000 1.155 61 A HN 0.512 nan 8.150 nan 0.000 0.501 62 P HA 0.437 nan 4.420 nan 0.000 0.271 62 P C -0.404 176.756 177.300 -0.233 0.000 1.226 62 P CA 0.313 63.048 63.100 -0.609 0.000 0.765 62 P CB 1.310 32.782 31.700 -0.379 0.000 0.835 63 A N 2.468 125.231 122.820 -0.095 0.000 2.583 63 A HA 0.390 4.710 4.320 0.000 0.000 0.298 63 A C -1.568 176.015 177.584 -0.001 0.000 1.055 63 A CA -0.627 51.381 52.037 -0.049 0.000 0.714 63 A CB 0.931 19.893 19.000 -0.064 0.000 1.277 63 A HN 0.435 nan 8.150 nan 0.000 0.406 64 D N 1.836 122.236 120.400 0.001 0.000 2.274 64 D HA 0.351 4.991 4.640 0.000 0.000 0.239 64 D C 1.427 177.730 176.300 0.006 0.000 1.104 64 D CA 0.298 54.305 54.000 0.012 0.000 0.840 64 D CB 1.732 42.540 40.800 0.013 0.000 1.100 64 D HN 0.855 nan 8.370 nan 0.000 0.477 65 V N 1.986 121.906 119.914 0.010 0.000 3.078 65 V HA -0.093 4.028 4.120 0.000 0.000 0.265 65 V C 1.667 177.767 176.094 0.009 0.000 1.122 65 V CA 1.773 64.076 62.300 0.006 0.000 1.141 65 V CB -1.380 30.448 31.823 0.009 0.000 0.735 65 V HN 0.670 nan 8.190 nan 0.000 0.498 66 T N -2.240 112.322 114.554 0.013 0.000 3.148 66 T HA 0.132 4.482 4.350 0.000 0.000 0.253 66 T C 0.911 175.619 174.700 0.014 0.000 1.134 66 T CA 0.694 62.805 62.100 0.017 0.000 1.051 66 T CB -0.234 68.645 68.868 0.018 0.000 0.959 66 T HN 0.635 nan 8.240 nan 0.000 0.525 67 S N 0.377 116.081 115.700 0.007 0.000 2.433 67 S HA 0.328 4.798 4.470 0.000 0.000 0.310 67 S C 0.912 175.509 174.600 -0.005 0.000 1.097 67 S CA -0.723 57.479 58.200 0.002 0.000 1.103 67 S CB 1.738 64.938 63.200 -0.001 0.000 0.992 67 S HN 0.436 nan 8.310 nan 0.000 0.469 68 E N 4.225 124.424 120.200 -0.003 0.000 2.038 68 E HA -0.191 4.159 4.350 0.000 0.000 0.195 68 E C 2.274 178.864 176.600 -0.017 0.000 1.000 68 E CA 1.890 58.283 56.400 -0.010 0.000 0.803 68 E CB -0.347 29.350 29.700 -0.005 0.000 0.750 68 E HN 0.810 nan 8.360 nan 0.000 0.448 69 K N 0.841 121.233 120.400 -0.014 0.000 2.057 69 K HA -0.191 4.129 4.320 0.000 0.000 0.207 69 K C 1.750 178.334 176.600 -0.025 0.000 1.049 69 K CA 1.931 58.207 56.287 -0.019 0.000 0.931 69 K CB -1.015 31.476 32.500 -0.015 0.000 0.714 69 K HN 0.207 nan 8.250 nan 0.000 0.440 70 D N 0.262 120.648 120.400 -0.024 0.000 2.104 70 D HA -0.104 4.536 4.640 0.000 0.000 0.194 70 D C 1.945 178.221 176.300 -0.040 0.000 0.994 70 D CA 1.514 55.494 54.000 -0.034 0.000 0.830 70 D CB -0.254 40.529 40.800 -0.027 0.000 0.959 70 D HN 0.197 nan 8.370 nan 0.000 0.452 71 V N 0.720 120.614 119.914 -0.033 0.000 2.427 71 V HA -0.236 3.884 4.120 0.000 0.000 0.248 71 V C 2.440 178.510 176.094 -0.040 0.000 1.051 71 V CA 1.474 63.752 62.300 -0.037 0.000 1.048 71 V CB -0.513 31.288 31.823 -0.035 0.000 0.666 71 V HN 0.214 nan 8.190 nan 0.000 0.456 72 Q N -0.194 119.584 119.800 -0.037 0.000 2.061 72 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 72 Q C 2.366 178.343 176.000 -0.039 0.000 0.984 72 Q CA 2.268 58.050 55.803 -0.036 0.000 0.846 72 Q CB -0.443 28.277 28.738 -0.030 0.000 0.902 72 Q HN 0.644 nan 8.270 nan 0.000 0.421 73 T N 0.731 115.259 114.554 -0.043 0.000 2.746 73 T HA -0.135 4.215 4.350 0.000 0.000 0.267 73 T C 1.876 176.538 174.700 -0.063 0.000 1.039 73 T CA 1.220 63.289 62.100 -0.051 0.000 1.142 73 T CB -0.255 68.579 68.868 -0.056 0.000 0.866 73 T HN 0.393 nan 8.240 nan 0.000 0.444 74 A N 0.911 123.691 122.820 -0.067 0.000 1.969 74 A HA 0.123 4.443 4.320 0.000 0.000 0.218 74 A C 2.263 179.818 177.584 -0.049 0.000 1.169 74 A CA 0.907 52.899 52.037 -0.075 0.000 0.635 74 A CB -0.665 18.288 19.000 -0.078 0.000 0.810 74 A HN 0.465 nan 8.150 nan 0.000 0.445 75 L N -1.050 120.150 121.223 -0.038 0.000 2.109 75 L HA -0.109 4.231 4.340 0.000 0.000 0.207 75 L C 3.064 179.920 176.870 -0.023 0.000 1.086 75 L CA 0.868 55.694 54.840 -0.024 0.000 0.760 75 L CB -0.498 41.545 42.059 -0.026 0.000 0.910 75 L HN 0.425 nan 8.230 nan 0.000 0.437 76 A N 0.191 122.991 122.820 -0.033 0.000 1.933 76 A HA -0.226 4.094 4.320 0.000 0.000 0.218 76 A C 2.286 179.843 177.584 -0.046 0.000 1.175 76 A CA 1.514 53.530 52.037 -0.035 0.000 0.628 76 A CB -0.683 18.295 19.000 -0.037 0.000 0.814 76 A HN 0.395 nan 8.150 nan 0.000 0.444 77 L N -0.659 120.529 121.223 -0.058 0.000 2.017 77 L HA -0.160 4.180 4.340 0.000 0.000 0.208 77 L C 2.779 179.603 176.870 -0.078 0.000 1.073 77 L CA 1.695 56.488 54.840 -0.079 0.000 0.745 77 L CB -0.341 41.660 42.059 -0.095 0.000 0.894 77 L HN 0.375 nan 8.230 nan 0.000 0.432 78 A N -0.032 122.770 122.820 -0.031 0.000 1.902 78 A HA -0.198 4.122 4.320 0.000 0.000 0.217 78 A C 2.534 180.140 177.584 0.035 0.000 1.181 78 A CA 2.325 54.381 52.037 0.031 0.000 0.623 78 A CB -0.877 18.168 19.000 0.076 0.000 0.818 78 A HN 0.454 nan 8.150 nan 0.000 0.443 79 K N -0.905 119.502 120.400 0.011 0.000 1.985 79 K HA 0.026 4.346 4.320 0.000 0.000 0.210 79 K C 2.443 179.035 176.600 -0.014 0.000 1.047 79 K CA 1.813 58.108 56.287 0.015 0.000 0.932 79 K CB -1.968 30.533 32.500 0.002 0.000 0.716 79 K HN 0.711 nan 8.250 nan 0.000 0.439 80 G N 0.906 109.678 108.800 -0.046 0.000 2.469 80 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 80 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 80 G C 1.898 176.727 174.900 -0.118 0.000 1.136 80 G CA 1.656 46.716 45.100 -0.068 0.000 0.759 80 G HN 0.596 nan 8.290 nan 0.000 0.562 81 K N -0.712 119.566 120.400 -0.204 0.000 2.137 81 K HA 0.195 4.515 4.320 0.000 0.000 0.202 81 K C 1.301 177.630 176.600 -0.452 0.000 1.052 81 K CA 0.711 56.741 56.287 -0.428 0.000 0.961 81 K CB -0.154 31.924 32.500 -0.704 0.000 0.741 81 K HN 0.263 nan 8.250 nan 0.000 0.452 82 F N -1.256 118.691 119.950 -0.006 0.000 2.706 82 F HA 0.382 4.909 4.527 -0.000 0.000 0.313 82 F C 1.352 177.149 175.800 -0.005 0.000 1.096 82 F CA 0.034 58.032 58.000 -0.004 0.000 1.219 82 F CB 1.335 40.334 39.000 -0.002 0.000 1.051 82 F HN 0.259 nan 8.300 nan 0.000 0.568 83 G N 1.201 110.077 108.800 0.126 0.000 2.420 83 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 83 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 83 G C 0.521 175.458 174.900 0.060 0.000 1.117 83 G CA 0.134 45.279 45.100 0.075 0.000 0.657 83 G HN 0.534 nan 8.290 nan 0.000 0.512 84 R N -1.730 118.817 120.500 0.078 0.000 2.762 84 R HA 0.765 5.105 4.340 0.000 0.000 0.271 84 R C -1.627 174.706 176.300 0.055 0.000 1.038 84 R CA -0.692 55.437 56.100 0.049 0.000 0.906 84 R CB 1.292 31.610 30.300 0.030 0.000 1.259 84 R HN 0.514 nan 8.270 nan 0.000 0.457 85 V N 1.178 121.110 119.914 0.030 0.000 2.444 85 V HA 0.303 4.423 4.120 0.000 0.000 0.294 85 V C -0.672 175.424 176.094 0.003 0.000 1.022 85 V CA -0.493 61.819 62.300 0.020 0.000 0.850 85 V CB 1.677 33.509 31.823 0.015 0.000 0.992 85 V HN 0.898 nan 8.190 nan 0.000 0.426 86 D N 2.463 122.859 120.400 -0.007 0.000 2.455 86 D HA 0.184 4.824 4.640 0.000 0.000 0.228 86 D C 0.075 176.364 176.300 -0.018 0.000 1.070 86 D CA 0.825 54.817 54.000 -0.014 0.000 0.881 86 D CB 1.898 42.686 40.800 -0.020 0.000 1.087 86 D HN 0.339 nan 8.370 nan 0.000 0.498 87 V N 0.769 120.671 119.914 -0.019 0.000 2.841 87 V HA 0.699 4.819 4.120 0.000 0.000 0.310 87 V C -0.895 175.191 176.094 -0.014 0.000 1.090 87 V CA -0.999 61.289 62.300 -0.021 0.000 0.930 87 V CB 2.145 33.950 31.823 -0.029 0.000 1.014 87 V HN 0.115 nan 8.190 nan 0.000 0.425 88 A N 3.554 126.366 122.820 -0.013 0.000 2.371 88 A HA 0.915 5.235 4.320 0.000 0.000 0.311 88 A C -1.257 176.327 177.584 -0.000 0.000 1.068 88 A CA -0.578 51.455 52.037 -0.006 0.000 0.744 88 A CB 1.920 20.912 19.000 -0.013 0.000 1.239 88 A HN 0.761 nan 8.150 nan 0.000 0.435 89 V N 2.635 122.558 119.914 0.014 0.000 2.443 89 V HA 0.275 4.395 4.120 0.000 0.000 0.293 89 V C -0.492 175.627 176.094 0.043 0.000 1.021 89 V CA -0.732 61.588 62.300 0.034 0.000 0.848 89 V CB 1.493 33.347 31.823 0.053 0.000 0.998 89 V HN 0.909 nan 8.190 nan 0.000 0.424 90 N N 2.915 121.640 118.700 0.042 0.000 2.469 90 N HA 0.319 5.059 4.740 0.000 0.000 0.239 90 N C 0.310 175.841 175.510 0.035 0.000 1.053 90 N CA -0.278 52.790 53.050 0.031 0.000 0.937 90 N CB 0.889 39.387 38.487 0.019 0.000 1.163 90 N HN 0.702 nan 8.380 nan 0.000 0.509 91 C N 0.988 120.301 119.300 0.023 0.000 3.230 91 C HA 0.383 4.843 4.460 0.000 0.000 0.300 91 C C 1.303 176.281 174.990 -0.020 0.000 1.292 91 C CA -0.483 58.525 59.018 -0.017 0.000 1.707 91 C CB -0.841 26.873 27.740 -0.043 0.000 2.181 91 C HN 0.773 nan 8.230 nan 0.000 0.655 92 A N 1.161 123.982 122.820 0.003 0.000 2.566 92 A HA 0.485 4.805 4.320 0.000 0.000 0.245 92 A C 0.564 178.152 177.584 0.007 0.000 1.056 92 A CA 1.384 53.426 52.037 0.009 0.000 0.757 92 A CB -0.446 18.565 19.000 0.018 0.000 0.979 92 A HN 0.785 nan 8.150 nan 0.000 0.508 93 G N 0.891 109.700 108.800 0.015 0.000 2.579 93 G HA2 0.570 4.530 3.960 0.000 0.000 0.292 93 G HA3 0.570 4.530 3.960 0.000 0.000 0.292 93 G C -0.860 174.074 174.900 0.056 0.000 1.484 93 G CA -0.132 44.990 45.100 0.037 0.000 0.813 93 G HN 1.505 nan 8.290 nan 0.000 0.515 94 I N -1.763 118.861 120.570 0.089 0.000 3.042 94 I HA 0.962 5.132 4.170 0.000 0.000 0.310 94 I C -0.094 176.097 176.117 0.124 0.000 1.117 94 I CA -1.532 59.812 61.300 0.075 0.000 1.003 94 I CB 2.385 40.412 38.000 0.045 0.000 1.228 94 I HN 0.878 nan 8.210 nan 0.000 0.443 95 A N 3.093 125.919 122.820 0.009 0.000 2.374 95 A HA 0.909 5.229 4.320 0.000 0.000 0.317 95 A C -0.633 176.909 177.584 -0.070 0.000 1.094 95 A CA -0.499 51.462 52.037 -0.126 0.000 0.765 95 A CB 1.802 20.629 19.000 -0.288 0.000 1.268 95 A HN 1.427 nan 8.150 nan 0.000 0.438 96 V N -2.003 117.871 119.914 -0.066 0.000 3.049 96 V HA 0.949 5.069 4.120 0.000 0.000 0.309 96 V C -0.386 175.685 176.094 -0.039 0.000 1.148 96 V CA -0.356 61.924 62.300 -0.033 0.000 0.990 96 V CB 1.467 33.299 31.823 0.015 0.000 1.039 96 V HN 2.022 nan 8.190 nan 0.000 0.430 97 A N 2.163 124.958 122.820 -0.043 0.000 2.311 97 A HA 0.911 5.232 4.320 0.000 0.000 0.306 97 A C -0.250 177.311 177.584 -0.039 0.000 1.189 97 A CA -0.129 51.892 52.037 -0.027 0.000 0.791 97 A CB 1.165 20.143 19.000 -0.036 0.000 1.172 97 A HN 1.733 nan 8.150 nan 0.000 0.481 98 S N 2.169 117.862 115.700 -0.012 0.000 2.592 98 S HA 0.387 4.857 4.470 0.000 0.000 0.275 98 S C -0.893 173.742 174.600 0.059 0.000 1.169 98 S CA -0.635 57.511 58.200 -0.091 0.000 0.958 98 S CB 0.658 63.618 63.200 -0.400 0.000 1.095 98 S HN 0.679 nan 8.310 nan 0.000 0.471 99 K N 2.089 122.520 120.400 0.051 0.000 2.295 99 K HA 0.236 4.556 4.320 0.000 0.000 0.270 99 K C 1.294 178.023 176.600 0.216 0.000 1.011 99 K CA -0.167 56.189 56.287 0.115 0.000 0.953 99 K CB 0.412 32.938 32.500 0.044 0.000 0.956 99 K HN 0.611 nan 8.250 nan 0.000 0.477 100 T N 1.156 115.846 114.554 0.228 0.000 2.665 100 T HA -0.205 4.145 4.350 0.000 0.000 0.268 100 T C -0.166 174.699 174.700 0.275 0.000 1.035 100 T CA 1.518 63.754 62.100 0.228 0.000 1.151 100 T CB -0.195 68.756 68.868 0.137 0.000 0.862 100 T HN 0.581 nan 8.240 nan 0.000 0.438 101 Y N 0.217 120.559 120.300 0.069 0.000 2.521 101 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 101 Y C -1.608 174.312 175.900 0.033 0.000 1.121 101 Y CA -1.429 56.698 58.100 0.045 0.000 1.037 101 Y CB 1.411 39.887 38.460 0.028 0.000 1.330 101 Y HN -0.146 nan 8.280 nan 0.000 0.452 102 N N 6.110 124.386 118.700 -0.707 0.000 2.531 102 N HA 0.115 4.855 4.740 0.000 0.000 0.268 102 N C -0.138 174.892 175.510 -0.799 0.000 1.023 102 N CA -0.391 52.331 53.050 -0.546 0.000 0.896 102 N CB 1.707 40.032 38.487 -0.270 0.000 1.233 102 N HN 0.879 nan 8.380 nan 0.000 0.512 103 L N 5.321 126.191 121.223 -0.588 0.000 1.989 103 L HA -0.083 4.257 4.340 0.000 0.000 0.211 103 L C 2.373 179.136 176.870 -0.179 0.000 1.071 103 L CA 2.612 57.264 54.840 -0.315 0.000 0.749 103 L CB -0.834 41.208 42.059 -0.029 0.000 0.890 103 L HN 0.638 nan 8.230 nan 0.000 0.431 104 K N -0.333 119.985 120.400 -0.136 0.000 2.057 104 K HA -0.157 4.163 4.320 0.000 0.000 0.207 104 K C 2.234 178.782 176.600 -0.088 0.000 1.049 104 K CA 1.920 58.158 56.287 -0.082 0.000 0.931 104 K CB -0.810 31.652 32.500 -0.063 0.000 0.714 104 K HN 0.510 nan 8.250 nan 0.000 0.440 105 K N -1.399 118.927 120.400 -0.124 0.000 2.400 105 K HA 0.093 4.413 4.320 0.000 0.000 0.194 105 K C 0.759 177.299 176.600 -0.101 0.000 1.033 105 K CA 0.529 56.756 56.287 -0.101 0.000 1.021 105 K CB 0.180 32.619 32.500 -0.102 0.000 0.808 105 K HN 0.578 nan 8.250 nan 0.000 0.505 106 G N 1.299 110.009 108.800 -0.150 0.000 2.314 106 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 106 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 106 G C -0.192 174.676 174.900 -0.053 0.000 1.059 106 G CA 0.781 45.832 45.100 -0.081 0.000 0.982 106 G HN 0.494 nan 8.290 nan 0.000 0.505 107 Q N -0.734 118.967 119.800 -0.165 0.000 2.337 107 Q HA 0.841 5.181 4.340 0.000 0.000 0.270 107 Q C -0.144 175.883 176.000 0.046 0.000 1.043 107 Q CA 0.120 55.896 55.803 -0.046 0.000 0.794 107 Q CB 1.736 30.436 28.738 -0.065 0.000 1.281 107 Q HN 0.826 nan 8.270 nan 0.000 0.446 108 T N 1.973 116.637 114.554 0.184 0.000 2.807 108 T HA 0.343 4.693 4.350 0.000 0.000 0.279 108 T C -0.307 174.509 174.700 0.193 0.000 0.993 108 T CA -0.476 61.793 62.100 0.281 0.000 0.970 108 T CB 0.585 69.604 68.868 0.252 0.000 0.950 108 T HN 0.725 nan 8.240 nan 0.000 0.441 109 H N 3.250 122.386 119.070 0.110 0.000 3.140 109 H HA 0.008 4.564 4.556 0.000 0.000 0.316 109 H C 0.692 176.065 175.328 0.074 0.000 0.986 109 H CA 0.658 56.759 56.048 0.088 0.000 1.397 109 H CB 0.461 30.281 29.762 0.097 0.000 1.377 109 H HN 0.756 nan 8.280 nan 0.000 0.585 110 T N 2.065 116.772 114.554 0.254 0.000 2.899 110 T HA 0.083 4.433 4.350 0.000 0.000 0.295 110 T C 1.633 176.510 174.700 0.295 0.000 1.033 110 T CA -0.840 61.386 62.100 0.211 0.000 1.084 110 T CB 1.085 70.024 68.868 0.118 0.000 0.979 110 T HN 0.464 nan 8.240 nan 0.000 0.532 111 L N 0.763 122.084 121.223 0.164 0.000 2.056 111 L HA 0.073 4.413 4.340 0.000 0.000 0.207 111 L C 2.475 179.459 176.870 0.191 0.000 1.078 111 L CA 1.741 56.665 54.840 0.141 0.000 0.749 111 L CB -0.915 41.185 42.059 0.068 0.000 0.901 111 L HN 0.689 nan 8.230 nan 0.000 0.433 112 E N -0.387 119.903 120.200 0.150 0.000 2.274 112 E HA -0.149 4.201 4.350 0.000 0.000 0.194 112 E C 1.809 178.501 176.600 0.154 0.000 0.996 112 E CA 0.667 57.145 56.400 0.129 0.000 0.840 112 E CB -0.224 29.526 29.700 0.084 0.000 0.772 112 E HN 0.497 nan 8.360 nan 0.000 0.491 113 D N -0.554 119.970 120.400 0.206 0.000 2.149 113 D HA -0.107 4.533 4.640 0.000 0.000 0.201 113 D C 1.663 178.155 176.300 0.319 0.000 0.972 113 D CA 0.448 54.581 54.000 0.222 0.000 0.835 113 D CB -0.254 40.646 40.800 0.167 0.000 0.966 113 D HN 0.167 nan 8.370 nan 0.000 0.476 114 F N 1.116 121.209 119.950 0.239 0.000 2.146 114 F HA -0.195 4.332 4.527 0.000 0.000 0.298 114 F C 2.460 178.289 175.800 0.049 0.000 1.096 114 F CA 1.241 59.290 58.000 0.082 0.000 1.275 114 F CB 0.113 39.057 39.000 -0.093 0.000 1.008 114 F HN -0.153 nan 8.300 nan 0.000 0.480 115 Q N 0.765 120.692 119.800 0.211 0.000 2.046 115 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 115 Q C 2.500 178.514 176.000 0.023 0.000 0.975 115 Q CA 2.673 58.543 55.803 0.110 0.000 0.836 115 Q CB -0.461 28.353 28.738 0.126 0.000 0.896 115 Q HN 0.341 nan 8.270 nan 0.000 0.428 116 R N -0.286 120.239 120.500 0.043 0.000 2.105 116 R HA -0.059 4.281 4.340 0.000 0.000 0.239 116 R C 2.357 178.652 176.300 -0.008 0.000 1.135 116 R CA 1.714 57.828 56.100 0.023 0.000 0.967 116 R CB -1.647 28.677 30.300 0.039 0.000 0.861 116 R HN 0.250 nan 8.270 nan 0.000 0.442 117 V N 0.949 120.843 119.914 -0.034 0.000 2.358 117 V HA -0.156 3.964 4.120 0.000 0.000 0.246 117 V C 2.605 178.622 176.094 -0.128 0.000 1.047 117 V CA 1.658 63.922 62.300 -0.061 0.000 1.035 117 V CB -0.405 31.381 31.823 -0.063 0.000 0.658 117 V HN 0.506 nan 8.190 nan 0.000 0.452 118 L N -0.266 120.828 121.223 -0.215 0.000 1.994 118 L HA -0.208 4.132 4.340 0.000 0.000 0.208 118 L C 2.438 179.253 176.870 -0.091 0.000 1.071 118 L CA 1.956 56.676 54.840 -0.201 0.000 0.745 118 L CB -0.766 41.167 42.059 -0.209 0.000 0.892 118 L HN 0.364 nan 8.230 nan 0.000 0.431 119 D N -0.484 119.885 120.400 -0.051 0.000 2.092 119 D HA -0.160 4.480 4.640 0.000 0.000 0.193 119 D C 2.228 178.523 176.300 -0.008 0.000 0.994 119 D CA 1.131 55.123 54.000 -0.014 0.000 0.828 119 D CB -0.241 40.561 40.800 0.004 0.000 0.963 119 D HN 0.073 nan 8.370 nan 0.000 0.450 120 V N 1.102 121.010 119.914 -0.010 0.000 2.283 120 V HA -0.180 3.940 4.120 0.000 0.000 0.243 120 V C 1.973 178.062 176.094 -0.008 0.000 1.039 120 V CA 1.526 63.827 62.300 0.000 0.000 1.016 120 V CB -0.445 31.383 31.823 0.009 0.000 0.650 120 V HN 0.113 nan 8.190 nan 0.000 0.449 121 N N -0.335 118.348 118.700 -0.029 0.000 2.171 121 N HA -0.056 4.684 4.740 0.000 0.000 0.184 121 N C 1.439 176.916 175.510 -0.054 0.000 1.021 121 N CA 1.143 54.164 53.050 -0.049 0.000 0.854 121 N CB -0.185 38.245 38.487 -0.095 0.000 0.994 121 N HN 0.355 nan 8.380 nan 0.000 0.426 122 L N -0.158 121.030 121.223 -0.058 0.000 2.379 122 L HA 0.257 4.597 4.340 0.000 0.000 0.190 122 L C 1.900 178.780 176.870 0.017 0.000 1.111 122 L CA 1.012 55.826 54.840 -0.044 0.000 0.820 122 L CB -0.996 41.012 42.059 -0.085 0.000 1.046 122 L HN 0.024 nan 8.230 nan 0.000 0.485 123 M N -0.233 119.375 119.600 0.014 0.000 2.108 123 M HA -0.116 4.364 4.480 0.000 0.000 0.261 123 M C 1.972 178.328 176.300 0.093 0.000 1.066 123 M CA 2.095 57.435 55.300 0.068 0.000 1.107 123 M CB -1.195 31.429 32.600 0.040 0.000 1.356 123 M HN 0.395 nan 8.290 nan 0.000 0.406 124 G N -0.578 108.250 108.800 0.047 0.000 2.440 124 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 124 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 124 G C 1.386 176.309 174.900 0.037 0.000 1.154 124 G CA 1.524 46.645 45.100 0.035 0.000 0.767 124 G HN 0.494 nan 8.290 nan 0.000 0.552 125 T N 0.289 114.870 114.554 0.045 0.000 2.777 125 T HA -0.067 4.283 4.350 0.000 0.000 0.266 125 T C 1.903 176.646 174.700 0.072 0.000 1.040 125 T CA 1.008 63.133 62.100 0.043 0.000 1.141 125 T CB -0.234 68.655 68.868 0.034 0.000 0.868 125 T HN 0.247 nan 8.240 nan 0.000 0.444 126 F N 2.509 122.445 119.950 -0.024 0.000 2.234 126 F HA -0.015 4.512 4.527 0.000 0.000 0.299 126 F C 2.113 177.904 175.800 -0.015 0.000 1.087 126 F CA 0.850 58.839 58.000 -0.020 0.000 1.340 126 F CB -0.396 38.592 39.000 -0.021 0.000 1.031 126 F HN 0.051 nan 8.300 nan 0.000 0.500 127 N N 0.421 119.120 118.700 -0.002 0.000 2.069 127 N HA -0.178 4.562 4.740 0.000 0.000 0.191 127 N C 1.804 177.225 175.510 -0.149 0.000 1.031 127 N CA 1.944 54.941 53.050 -0.089 0.000 0.852 127 N CB -0.533 37.954 38.487 -0.000 0.000 1.018 127 N HN 0.208 nan 8.380 nan 0.000 0.423 128 V N 0.901 120.758 119.914 -0.096 0.000 2.343 128 V HA -0.171 3.949 4.120 0.000 0.000 0.247 128 V C 2.292 178.304 176.094 -0.135 0.000 1.051 128 V CA 1.283 63.531 62.300 -0.088 0.000 1.036 128 V CB -0.411 31.385 31.823 -0.044 0.000 0.654 128 V HN 0.328 nan 8.190 nan 0.000 0.451 129 I N 0.552 121.013 120.570 -0.182 0.000 2.179 129 I HA -0.268 3.902 4.170 0.000 0.000 0.242 129 I C 2.824 178.768 176.117 -0.288 0.000 1.088 129 I CA 2.086 63.263 61.300 -0.205 0.000 1.357 129 I CB -0.501 37.388 38.000 -0.185 0.000 1.051 129 I HN 0.387 nan 8.210 nan 0.000 0.409 130 R N 1.576 121.776 120.500 -0.500 0.000 2.115 130 R HA -0.124 4.216 4.340 0.000 0.000 0.230 130 R C 2.027 178.190 176.300 -0.229 0.000 1.111 130 R CA 1.331 57.162 56.100 -0.447 0.000 0.976 130 R CB -0.564 29.337 30.300 -0.665 0.000 0.870 130 R HN 0.342 nan 8.270 nan 0.000 0.445 131 L N 0.644 121.754 121.223 -0.189 0.000 2.095 131 L HA -0.016 4.324 4.340 0.000 0.000 0.204 131 L C 2.568 179.386 176.870 -0.086 0.000 1.080 131 L CA 0.440 55.213 54.840 -0.113 0.000 0.759 131 L CB -0.325 41.680 42.059 -0.091 0.000 0.914 131 L HN 0.044 nan 8.230 nan 0.000 0.439 132 V N 0.131 119.992 119.914 -0.088 0.000 2.626 132 V HA -0.198 3.922 4.120 0.000 0.000 0.252 132 V C 2.613 178.673 176.094 -0.057 0.000 1.067 132 V CA 1.567 63.830 62.300 -0.060 0.000 1.081 132 V CB -0.001 31.791 31.823 -0.051 0.000 0.686 132 V HN 0.416 nan 8.190 nan 0.000 0.468 133 A N 0.111 122.885 122.820 -0.076 0.000 1.908 133 A HA -0.098 4.222 4.320 0.000 0.000 0.218 133 A C 2.349 179.906 177.584 -0.046 0.000 1.181 133 A CA 1.930 53.931 52.037 -0.060 0.000 0.627 133 A CB -1.309 17.647 19.000 -0.073 0.000 0.818 133 A HN 0.617 nan 8.150 nan 0.000 0.445 134 G N -0.735 108.035 108.800 -0.051 0.000 2.443 134 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 134 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 134 G C 1.378 176.261 174.900 -0.028 0.000 1.131 134 G CA 0.913 45.991 45.100 -0.037 0.000 0.775 134 G HN 0.510 nan 8.290 nan 0.000 0.547 135 E N 0.357 120.539 120.200 -0.030 0.000 2.072 135 E HA -0.017 4.333 4.350 0.000 0.000 0.190 135 E C 2.592 179.183 176.600 -0.015 0.000 0.982 135 E CA 0.675 57.063 56.400 -0.020 0.000 0.803 135 E CB -0.322 29.367 29.700 -0.019 0.000 0.755 135 E HN 0.476 nan 8.360 nan 0.000 0.453 136 M N 0.135 119.724 119.600 -0.019 0.000 2.229 136 M HA -0.021 4.459 4.480 0.000 0.000 0.264 136 M C 2.250 178.543 176.300 -0.013 0.000 1.063 136 M CA 1.414 56.705 55.300 -0.014 0.000 1.114 136 M CB -0.358 32.232 32.600 -0.017 0.000 1.387 136 M HN 0.082 nan 8.290 nan 0.000 0.420 137 G N -0.187 108.604 108.800 -0.015 0.000 2.498 137 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 137 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 137 G C 1.556 176.450 174.900 -0.009 0.000 1.119 137 G CA 1.125 46.217 45.100 -0.012 0.000 0.766 137 G HN 0.578 nan 8.290 nan 0.000 0.552 138 Q N 0.150 119.945 119.800 -0.009 0.000 2.451 138 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 138 Q C 1.142 177.140 176.000 -0.003 0.000 0.947 138 Q CA 0.128 55.928 55.803 -0.006 0.000 0.937 138 Q CB -0.402 28.333 28.738 -0.006 0.000 1.025 138 Q HN 0.474 nan 8.270 nan 0.000 0.511 139 N N 1.406 120.104 118.700 -0.003 0.000 2.518 139 N HA 0.400 5.141 4.740 0.000 0.000 0.266 139 N C -0.148 175.361 175.510 -0.001 0.000 1.196 139 N CA 0.630 53.679 53.050 -0.001 0.000 0.947 139 N CB 0.845 39.331 38.487 -0.002 0.000 1.098 139 N HN 0.682 nan 8.380 nan 0.000 0.450 140 E N 1.709 121.909 120.200 0.000 0.000 2.338 140 E HA 0.263 4.613 4.350 0.000 0.000 0.272 140 E C -2.330 174.270 176.600 0.000 0.000 1.029 140 E CA -1.582 54.818 56.400 0.000 0.000 0.872 140 E CB -0.482 29.218 29.700 0.001 0.000 1.015 140 E HN 0.320 nan 8.360 nan 0.000 0.417 141 P HA 0.128 nan 4.420 nan 0.000 0.269 141 P C -0.533 176.768 177.300 0.002 0.000 1.209 141 P CA -0.160 62.941 63.100 0.001 0.000 0.776 141 P CB 0.652 32.354 31.700 0.003 0.000 0.876 142 D N 0.649 121.050 120.400 0.002 0.000 2.380 142 D HA 0.118 4.758 4.640 0.000 0.000 0.254 142 D C 1.625 177.928 176.300 0.004 0.000 1.288 142 D CA -0.054 53.947 54.000 0.002 0.000 1.008 142 D CB -0.714 40.087 40.800 0.001 0.000 1.099 142 D HN 0.338 nan 8.370 nan 0.000 0.537 143 Q N -0.726 119.076 119.800 0.003 0.000 2.297 143 Q HA 0.044 4.384 4.340 0.000 0.000 0.208 143 Q C 1.951 177.956 176.000 0.008 0.000 0.981 143 Q CA 1.847 57.652 55.803 0.004 0.000 0.876 143 Q CB -1.194 27.546 28.738 0.002 0.000 0.921 143 Q HN 0.736 nan 8.270 nan 0.000 0.446 144 G N -1.992 106.814 108.800 0.010 0.000 3.284 144 G HA2 0.412 4.372 3.960 0.000 0.000 0.236 144 G HA3 0.412 4.372 3.960 0.000 0.000 0.236 144 G C 1.231 176.143 174.900 0.020 0.000 1.158 144 G CA 0.479 45.590 45.100 0.017 0.000 0.774 144 G HN 1.551 nan 8.290 nan 0.000 0.545 145 G N -0.764 108.044 108.800 0.014 0.000 2.179 145 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 145 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 145 G C 0.292 175.197 174.900 0.009 0.000 0.977 145 G CA 0.438 45.545 45.100 0.012 0.000 0.641 145 G HN 0.723 nan 8.290 nan 0.000 0.533 146 Q N -0.333 119.472 119.800 0.008 0.000 2.243 146 Q HA 0.648 4.988 4.340 0.000 0.000 0.252 146 Q C 1.318 177.318 176.000 -0.000 0.000 0.909 146 Q CA -0.763 55.042 55.803 0.004 0.000 0.922 146 Q CB 0.588 29.329 28.738 0.006 0.000 1.215 146 Q HN 0.419 nan 8.270 nan 0.000 0.427 147 R N 1.592 122.090 120.500 -0.003 0.000 2.316 147 R HA 0.301 4.641 4.340 0.000 0.000 0.201 147 R C 0.022 176.317 176.300 -0.008 0.000 0.888 147 R CA 0.403 56.500 56.100 -0.005 0.000 1.041 147 R CB 1.307 31.604 30.300 -0.006 0.000 1.115 147 R HN 0.709 nan 8.270 nan 0.000 0.559 148 G N -0.163 108.630 108.800 -0.011 0.000 2.547 148 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 148 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 148 G C -1.768 173.122 174.900 -0.016 0.000 1.471 148 G CA -0.475 44.617 45.100 -0.014 0.000 0.798 148 G HN -0.093 nan 8.290 nan 0.000 0.504 149 V N 0.816 120.719 119.914 -0.019 0.000 2.638 149 V HA 0.607 4.727 4.120 0.000 0.000 0.306 149 V C -0.393 175.687 176.094 -0.022 0.000 1.052 149 V CA -0.590 61.697 62.300 -0.022 0.000 0.885 149 V CB 1.650 33.457 31.823 -0.026 0.000 0.999 149 V HN 0.679 nan 8.190 nan 0.000 0.424 150 I N 5.392 125.950 120.570 -0.021 0.000 2.436 150 I HA 0.569 4.739 4.170 0.000 0.000 0.289 150 I C -0.903 175.206 176.117 -0.014 0.000 1.010 150 I CA -0.458 60.832 61.300 -0.018 0.000 1.098 150 I CB 2.025 40.014 38.000 -0.018 0.000 1.266 150 I HN 0.441 nan 8.210 nan 0.000 0.434 151 I N 5.818 126.382 120.570 -0.009 0.000 2.447 151 I HA 0.342 4.512 4.170 0.000 0.000 0.287 151 I C -0.691 175.438 176.117 0.020 0.000 1.023 151 I CA -0.443 60.853 61.300 -0.006 0.000 1.083 151 I CB 1.696 39.678 38.000 -0.030 0.000 1.245 151 I HN 0.584 nan 8.210 nan 0.000 0.434 152 N N 3.030 121.746 118.700 0.027 0.000 2.459 152 N HA 0.604 5.344 4.740 0.000 0.000 0.288 152 N C -1.037 174.511 175.510 0.064 0.000 1.186 152 N CA -0.727 52.346 53.050 0.038 0.000 0.917 152 N CB 1.554 40.056 38.487 0.024 0.000 1.219 152 N HN 0.407 nan 8.380 nan 0.000 0.525 153 T N 0.427 115.012 114.554 0.052 0.000 2.791 153 T HA 0.609 4.959 4.350 0.000 0.000 0.288 153 T C 0.178 174.872 174.700 -0.011 0.000 0.999 153 T CA -0.626 61.507 62.100 0.055 0.000 0.952 153 T CB 1.347 70.232 68.868 0.029 0.000 0.938 153 T HN 0.593 nan 8.240 nan 0.000 0.444 154 A N 2.903 125.717 122.820 -0.011 0.000 3.770 154 A HA 0.956 5.276 4.320 0.000 0.000 0.186 154 A C 0.561 178.099 177.584 -0.077 0.000 1.796 154 A CA -0.325 51.661 52.037 -0.084 0.000 1.822 154 A CB 0.152 19.099 19.000 -0.089 0.000 1.392 154 A HN 0.915 nan 8.150 nan 0.000 0.461 155 S N -3.354 112.312 115.700 -0.056 0.000 2.683 155 S HA 0.244 4.714 4.470 0.000 0.000 0.278 155 S C 0.253 174.893 174.600 0.066 0.000 1.059 155 S CA 0.127 58.348 58.200 0.035 0.000 0.847 155 S CB 0.556 63.785 63.200 0.049 0.000 1.078 155 S HN 1.869 nan 8.310 nan 0.000 0.456 156 V N 1.758 121.780 119.914 0.180 0.000 3.078 156 V HA 0.266 4.386 4.120 0.000 0.000 0.265 156 V C 2.159 178.356 176.094 0.171 0.000 1.122 156 V CA 1.948 64.409 62.300 0.267 0.000 1.141 156 V CB -1.361 30.612 31.823 0.251 0.000 0.735 156 V HN 1.173 nan 8.190 nan 0.000 0.498 157 A N 0.506 123.392 122.820 0.109 0.000 2.172 157 A HA 0.280 4.600 4.320 0.000 0.000 0.216 157 A C 2.369 179.908 177.584 -0.075 0.000 1.154 157 A CA 1.429 53.517 52.037 0.086 0.000 0.701 157 A CB -0.645 18.492 19.000 0.229 0.000 0.789 157 A HN 0.959 nan 8.150 nan 0.000 0.465 158 A N -1.366 121.282 122.820 -0.288 0.000 2.067 158 A HA 0.142 4.462 4.320 0.000 0.000 0.219 158 A C 1.643 178.867 177.584 -0.601 0.000 1.158 158 A CA 1.320 53.016 52.037 -0.568 0.000 0.661 158 A CB -0.494 17.954 19.000 -0.920 0.000 0.801 158 A HN 0.562 nan 8.150 nan 0.000 0.452 159 F N -1.661 118.308 119.950 0.033 0.000 2.667 159 F HA 0.250 4.777 4.527 0.000 0.000 0.288 159 F C 0.546 176.371 175.800 0.043 0.000 1.086 159 F CA 0.004 58.025 58.000 0.034 0.000 1.297 159 F CB 0.575 39.596 39.000 0.034 0.000 1.059 159 F HN 0.044 nan 8.300 nan 0.000 0.624 160 E N 0.607 120.931 120.200 0.207 0.000 4.052 160 E HA 0.258 4.608 4.350 0.000 0.000 0.219 160 E C 0.213 176.884 176.600 0.117 0.000 1.166 160 E CA -0.340 56.150 56.400 0.149 0.000 1.338 160 E CB 0.791 30.578 29.700 0.144 0.000 1.212 160 E HN 0.178 nan 8.360 nan 0.000 0.432 161 G N 1.236 110.095 108.800 0.097 0.000 2.265 161 G HA2 -0.064 3.896 3.960 0.000 0.000 0.240 161 G HA3 -0.064 3.896 3.960 0.000 0.000 0.240 161 G C 0.043 175.003 174.900 0.099 0.000 1.270 161 G CA -0.056 45.105 45.100 0.101 0.000 0.901 161 G HN 0.190 nan 8.290 nan 0.000 0.507 162 Q N 0.250 120.112 119.800 0.103 0.000 2.199 162 Q HA 0.314 4.654 4.340 0.000 0.000 0.232 162 Q C 0.210 176.260 176.000 0.084 0.000 0.969 162 Q CA -0.958 54.898 55.803 0.089 0.000 0.925 162 Q CB 1.713 30.502 28.738 0.085 0.000 1.198 162 Q HN 0.346 nan 8.270 nan 0.000 0.494 163 V N 1.191 121.147 119.914 0.071 0.000 2.557 163 V HA 0.049 4.169 4.120 0.000 0.000 0.301 163 V C 1.244 177.377 176.094 0.066 0.000 1.026 163 V CA 2.016 64.355 62.300 0.065 0.000 1.137 163 V CB -0.036 31.816 31.823 0.048 0.000 0.917 163 V HN 1.129 nan 8.190 nan 0.000 0.484 164 G N 3.874 112.723 108.800 0.083 0.000 2.195 164 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 164 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 164 G C 0.494 175.463 174.900 0.116 0.000 0.984 164 G CA 0.376 45.528 45.100 0.085 0.000 0.633 164 G HN 0.662 nan 8.290 nan 0.000 0.525 165 Q N -0.141 119.736 119.800 0.129 0.000 2.189 165 Q HA 0.607 4.947 4.340 0.000 0.000 0.221 165 Q C 2.381 178.498 176.000 0.194 0.000 0.848 165 Q CA 0.417 56.318 55.803 0.163 0.000 1.007 165 Q CB 0.580 29.415 28.738 0.160 0.000 1.116 165 Q HN 0.623 nan 8.270 nan 0.000 0.481 166 A N 1.115 124.054 122.820 0.198 0.000 1.865 166 A HA -0.217 4.103 4.320 0.000 0.000 0.217 166 A C 2.226 179.937 177.584 0.212 0.000 1.191 166 A CA 1.962 54.114 52.037 0.191 0.000 0.623 166 A CB -0.564 18.545 19.000 0.180 0.000 0.826 166 A HN 0.449 nan 8.150 nan 0.000 0.444 167 A N -1.823 121.141 122.820 0.239 0.000 1.877 167 A HA -0.099 4.221 4.320 0.000 0.000 0.216 167 A C 2.169 179.713 177.584 -0.066 0.000 1.186 167 A CA 1.716 53.745 52.037 -0.015 0.000 0.620 167 A CB -0.869 18.181 19.000 0.083 0.000 0.822 167 A HN 0.682 nan 8.150 nan 0.000 0.443 168 Y N 1.393 121.667 120.300 -0.044 0.000 2.128 168 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 168 Y C 2.819 178.677 175.900 -0.070 0.000 1.154 168 Y CA 1.750 59.815 58.100 -0.058 0.000 1.149 168 Y CB -0.459 37.992 38.460 -0.014 0.000 0.976 168 Y HN 0.313 nan 8.280 nan 0.000 0.505 169 S N 0.055 115.771 115.700 0.026 0.000 2.382 169 S HA -0.188 4.282 4.470 0.000 0.000 0.228 169 S C 2.273 176.799 174.600 -0.124 0.000 1.027 169 S CA 0.911 59.073 58.200 -0.063 0.000 0.991 169 S CB -0.774 62.444 63.200 0.029 0.000 0.823 169 S HN 0.617 nan 8.310 nan 0.000 0.469 170 A N 1.927 124.698 122.820 -0.081 0.000 1.877 170 A HA -0.137 4.183 4.320 0.000 0.000 0.216 170 A C 2.404 179.884 177.584 -0.175 0.000 1.186 170 A CA 2.144 54.132 52.037 -0.082 0.000 0.620 170 A CB -1.093 17.891 19.000 -0.026 0.000 0.822 170 A HN 0.630 nan 8.150 nan 0.000 0.443 171 S N -0.639 114.905 115.700 -0.259 0.000 2.383 171 S HA -0.128 4.342 4.470 0.000 0.000 0.227 171 S C 1.828 176.268 174.600 -0.266 0.000 1.026 171 S CA 1.393 59.436 58.200 -0.261 0.000 0.981 171 S CB -0.194 62.839 63.200 -0.278 0.000 0.818 171 S HN 0.426 nan 8.310 nan 0.000 0.472 172 K N 1.280 121.467 120.400 -0.356 0.000 2.186 172 K HA 0.209 4.529 4.320 0.000 0.000 0.202 172 K C 2.379 178.812 176.600 -0.278 0.000 1.052 172 K CA 1.073 57.152 56.287 -0.347 0.000 0.965 172 K CB -1.319 30.899 32.500 -0.470 0.000 0.746 172 K HN 0.514 nan 8.250 nan 0.000 0.457 173 G N 1.062 109.707 108.800 -0.258 0.000 2.432 173 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 173 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 173 G C 1.664 176.472 174.900 -0.153 0.000 1.135 173 G CA 1.076 46.040 45.100 -0.227 0.000 0.767 173 G HN 0.396 nan 8.290 nan 0.000 0.550 174 G N 1.352 110.070 108.800 -0.137 0.000 2.446 174 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 174 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 174 G C 1.665 176.510 174.900 -0.091 0.000 1.168 174 G CA 0.959 45.996 45.100 -0.105 0.000 0.771 174 G HN 0.325 nan 8.290 nan 0.000 0.551 175 I N 0.841 121.349 120.570 -0.104 0.000 2.226 175 I HA -0.122 4.048 4.170 0.000 0.000 0.245 175 I C 2.965 179.051 176.117 -0.052 0.000 1.100 175 I CA 0.758 62.018 61.300 -0.067 0.000 1.374 175 I CB -1.206 36.747 38.000 -0.078 0.000 1.057 175 I HN 0.039 nan 8.210 nan 0.000 0.413 176 V N 1.453 121.315 119.914 -0.087 0.000 2.261 176 V HA -0.212 3.908 4.120 0.000 0.000 0.246 176 V C 2.733 178.817 176.094 -0.017 0.000 1.047 176 V CA 2.213 64.484 62.300 -0.047 0.000 1.015 176 V CB -1.482 30.275 31.823 -0.109 0.000 0.642 176 V HN 0.516 nan 8.190 nan 0.000 0.446 177 G N 0.407 109.184 108.800 -0.038 0.000 2.432 177 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 177 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 177 G C 1.477 176.366 174.900 -0.018 0.000 1.135 177 G CA 1.175 46.262 45.100 -0.021 0.000 0.767 177 G HN 0.650 nan 8.290 nan 0.000 0.550 178 M N -0.429 119.158 119.600 -0.022 0.000 2.561 178 M HA 0.288 4.768 4.480 0.000 0.000 0.238 178 M C 1.859 178.170 176.300 0.019 0.000 1.131 178 M CA 0.887 56.181 55.300 -0.010 0.000 1.046 178 M CB -0.317 32.270 32.600 -0.022 0.000 1.532 178 M HN -0.103 nan 8.290 nan 0.000 0.497 179 T N 2.327 116.891 114.554 0.017 0.000 2.652 179 T HA -0.136 4.215 4.350 0.000 0.000 0.267 179 T C 1.696 176.406 174.700 0.017 0.000 1.039 179 T CA 1.884 63.997 62.100 0.022 0.000 1.153 179 T CB -0.245 68.636 68.868 0.023 0.000 0.863 179 T HN 0.425 nan 8.240 nan 0.000 0.428 180 L N 2.584 123.814 121.223 0.012 0.000 2.005 180 L HA 0.039 4.379 4.340 0.000 0.000 0.207 180 L C -0.800 176.073 176.870 0.006 0.000 1.072 180 L CA 1.775 56.617 54.840 0.004 0.000 0.744 180 L CB -1.324 40.736 42.059 0.003 0.000 0.895 180 L HN 0.111 nan 8.230 nan 0.000 0.433 181 P HA -0.199 nan 4.420 nan 0.000 0.215 181 P C 2.085 179.402 177.300 0.029 0.000 1.153 181 P CA 1.922 65.029 63.100 0.013 0.000 0.853 181 P CB -0.086 31.618 31.700 0.007 0.000 0.788 182 I N -0.049 120.548 120.570 0.046 0.000 2.252 182 I HA -0.211 3.959 4.170 0.000 0.000 0.245 182 I C 2.649 178.784 176.117 0.031 0.000 1.102 182 I CA 1.407 62.746 61.300 0.065 0.000 1.385 182 I CB -0.970 37.089 38.000 0.098 0.000 1.064 182 I HN -0.097 nan 8.210 nan 0.000 0.414 183 A N 1.124 123.953 122.820 0.015 0.000 1.908 183 A HA -0.237 4.083 4.320 0.000 0.000 0.218 183 A C 2.406 179.985 177.584 -0.007 0.000 1.181 183 A CA 1.735 53.769 52.037 -0.004 0.000 0.627 183 A CB -0.617 18.373 19.000 -0.017 0.000 0.818 183 A HN 0.339 nan 8.150 nan 0.000 0.445 184 R N -0.596 119.902 120.500 -0.003 0.000 2.075 184 R HA -0.107 4.233 4.340 0.000 0.000 0.232 184 R C 1.745 178.047 176.300 0.003 0.000 1.126 184 R CA 1.342 57.440 56.100 -0.004 0.000 0.963 184 R CB -0.436 29.863 30.300 -0.002 0.000 0.858 184 R HN 0.451 nan 8.270 nan 0.000 0.435 185 D N 0.751 121.159 120.400 0.014 0.000 2.116 185 D HA -0.150 4.490 4.640 0.000 0.000 0.193 185 D C 1.695 178.001 176.300 0.011 0.000 0.998 185 D CA 1.285 55.297 54.000 0.019 0.000 0.836 185 D CB -0.011 40.812 40.800 0.039 0.000 0.951 185 D HN 0.200 nan 8.370 nan 0.000 0.449 186 L N -0.189 121.038 121.223 0.006 0.000 2.567 186 L HA 0.258 4.598 4.340 0.000 0.000 0.225 186 L C 2.233 179.099 176.870 -0.006 0.000 1.119 186 L CA 0.098 54.937 54.840 -0.002 0.000 0.871 186 L CB -0.134 41.922 42.059 -0.006 0.000 1.036 186 L HN -0.081 nan 8.230 nan 0.000 0.459 187 A N 1.516 124.331 122.820 -0.008 0.000 1.908 187 A HA -0.121 4.199 4.320 0.000 0.000 0.218 187 A C -0.002 177.578 177.584 -0.007 0.000 1.181 187 A CA 1.551 53.580 52.037 -0.013 0.000 0.627 187 A CB -1.635 17.354 19.000 -0.018 0.000 0.818 187 A HN 0.283 nan 8.150 nan 0.000 0.445 188 P HA -0.092 nan 4.420 nan 0.000 0.223 188 P C 0.938 178.238 177.300 -0.001 0.000 1.144 188 P CA 1.046 64.146 63.100 -0.000 0.000 0.783 188 P CB -0.129 31.571 31.700 0.001 0.000 0.771 189 I N -6.837 113.731 120.570 -0.003 0.000 3.936 189 I HA 0.531 4.701 4.170 0.000 0.000 0.330 189 I C 0.681 176.796 176.117 -0.004 0.000 1.509 189 I CA -0.154 61.144 61.300 -0.003 0.000 1.126 189 I CB -0.373 37.624 38.000 -0.005 0.000 1.115 189 I HN -0.055 nan 8.210 nan 0.000 0.424 190 G N 2.665 111.463 108.800 -0.004 0.000 2.246 190 G HA2 -0.240 3.720 3.960 0.000 0.000 0.273 190 G HA3 -0.240 3.720 3.960 0.000 0.000 0.273 190 G C -0.206 174.690 174.900 -0.007 0.000 1.055 190 G CA 0.177 45.275 45.100 -0.003 0.000 0.851 190 G HN 0.543 nan 8.290 nan 0.000 0.500 191 I N 0.426 120.989 120.570 -0.011 0.000 2.355 191 I HA 0.364 4.534 4.170 0.000 0.000 0.288 191 I C 0.920 177.026 176.117 -0.018 0.000 0.999 191 I CA -0.860 60.431 61.300 -0.015 0.000 1.163 191 I CB 1.111 39.101 38.000 -0.016 0.000 1.316 191 I HN 0.050 nan 8.210 nan 0.000 0.454 192 R N 4.598 125.086 120.500 -0.021 0.000 2.539 192 R HA 0.596 4.936 4.340 0.000 0.000 0.275 192 R C -0.943 175.343 176.300 -0.024 0.000 1.077 192 R CA -0.523 55.560 56.100 -0.028 0.000 1.097 192 R CB 1.532 31.814 30.300 -0.030 0.000 1.018 192 R HN 0.332 nan 8.270 nan 0.000 0.483 193 V N 4.435 124.334 119.914 -0.024 0.000 2.482 193 V HA 0.399 4.520 4.120 0.000 0.000 0.295 193 V C -0.318 175.766 176.094 -0.015 0.000 1.026 193 V CA -0.659 61.632 62.300 -0.014 0.000 0.856 193 V CB 1.636 33.457 31.823 -0.003 0.000 1.001 193 V HN 0.656 nan 8.190 nan 0.000 0.424 194 M N 2.784 122.376 119.600 -0.013 0.000 2.619 194 M HA 0.643 5.123 4.480 0.000 0.000 0.297 194 M C -0.502 175.799 176.300 0.001 0.000 1.229 194 M CA -0.296 54.997 55.300 -0.011 0.000 0.860 194 M CB 2.637 35.222 32.600 -0.025 0.000 1.741 194 M HN 0.589 nan 8.290 nan 0.000 0.462 195 T N 2.170 116.732 114.554 0.013 0.000 2.886 195 T HA 0.721 5.072 4.350 0.000 0.000 0.292 195 T C -0.533 174.194 174.700 0.044 0.000 1.012 195 T CA -0.441 61.677 62.100 0.031 0.000 0.982 195 T CB 1.771 70.662 68.868 0.038 0.000 1.018 195 T HN 0.454 nan 8.240 nan 0.000 0.451 196 I N 2.188 122.794 120.570 0.061 0.000 2.412 196 I HA 0.614 4.784 4.170 0.000 0.000 0.296 196 I C 0.225 176.421 176.117 0.131 0.000 0.987 196 I CA -0.898 60.454 61.300 0.087 0.000 1.180 196 I CB 1.542 39.583 38.000 0.069 0.000 1.340 196 I HN 0.698 nan 8.210 nan 0.000 0.455 197 A N 8.206 131.118 122.820 0.153 0.000 2.540 197 A HA 0.645 4.965 4.320 0.000 0.000 0.340 197 A C -2.578 175.118 177.584 0.188 0.000 1.424 197 A CA -1.563 50.579 52.037 0.175 0.000 0.940 197 A CB -0.308 18.859 19.000 0.279 0.000 1.149 197 A HN 0.315 nan 8.150 nan 0.000 0.505 198 P HA 0.248 nan 4.420 nan 0.000 0.271 198 P C 1.020 178.479 177.300 0.265 0.000 1.218 198 P CA 0.200 63.417 63.100 0.195 0.000 0.780 198 P CB 1.356 33.024 31.700 -0.054 0.000 0.901 199 G N 2.326 111.342 108.800 0.358 0.000 2.558 199 G HA2 0.219 4.179 3.960 0.000 0.000 0.218 199 G HA3 0.219 4.179 3.960 0.000 0.000 0.218 199 G C -0.493 174.553 174.900 0.244 0.000 1.567 199 G CA -0.015 45.233 45.100 0.247 0.000 0.950 199 G HN 0.416 nan 8.290 nan 0.000 0.517 200 L N 0.128 121.467 121.223 0.193 0.000 2.376 200 L HA 0.582 4.922 4.340 0.000 0.000 0.275 200 L C -1.548 175.371 176.870 0.083 0.000 0.987 200 L CA -0.592 54.330 54.840 0.136 0.000 0.828 200 L CB 2.265 44.335 42.059 0.019 0.000 1.249 200 L HN 0.094 nan 8.230 nan 0.000 0.409 201 F N 0.092 120.037 119.950 -0.009 0.000 2.563 201 F HA 0.567 5.094 4.527 0.000 0.000 0.316 201 F C 0.894 176.680 175.800 -0.024 0.000 1.076 201 F CA -0.820 57.171 58.000 -0.016 0.000 0.921 201 F CB 2.192 41.178 39.000 -0.023 0.000 1.209 201 F HN 0.424 nan 8.300 nan 0.000 0.462 202 G N 1.580 110.436 108.800 0.093 0.000 2.865 202 G HA2 0.450 4.410 3.960 0.000 0.000 0.292 202 G HA3 0.450 4.410 3.960 0.000 0.000 0.292 202 G C -0.256 174.686 174.900 0.070 0.000 0.800 202 G CA -0.067 45.062 45.100 0.049 0.000 1.838 202 G HN 0.681 nan 8.290 nan 0.000 0.535 203 T N -0.602 113.989 114.554 0.061 0.000 2.907 203 T HA 0.586 4.936 4.350 0.000 0.000 0.290 203 T C -1.948 172.759 174.700 0.012 0.000 1.066 203 T CA -1.791 60.329 62.100 0.034 0.000 1.012 203 T CB 2.548 71.428 68.868 0.020 0.000 1.184 203 T HN -0.077 nan 8.240 nan 0.000 0.522 204 P HA 0.001 nan 4.420 nan 0.000 0.223 204 P C 1.530 178.823 177.300 -0.011 0.000 1.144 204 P CA 0.182 63.278 63.100 -0.006 0.000 0.783 204 P CB -0.054 31.640 31.700 -0.010 0.000 0.771 205 L N -0.691 120.525 121.223 -0.013 0.000 2.043 205 L HA -0.157 4.183 4.340 0.000 0.000 0.212 205 L C 1.864 178.718 176.870 -0.028 0.000 1.075 205 L CA 1.889 56.715 54.840 -0.023 0.000 0.752 205 L CB -0.986 41.057 42.059 -0.026 0.000 0.891 205 L HN -0.062 nan 8.230 nan 0.000 0.432 206 L N -1.667 119.547 121.223 -0.016 0.000 2.591 206 L HA -0.009 4.331 4.340 0.000 0.000 0.228 206 L C 1.922 178.784 176.870 -0.013 0.000 1.133 206 L CA 0.334 55.164 54.840 -0.016 0.000 0.880 206 L CB -0.819 41.239 42.059 -0.002 0.000 1.033 206 L HN 0.204 nan 8.230 nan 0.000 0.450 207 T N -0.682 113.865 114.554 -0.012 0.000 2.821 207 T HA -0.135 4.215 4.350 0.000 0.000 0.267 207 T C 2.123 176.816 174.700 -0.012 0.000 1.046 207 T CA 1.610 63.704 62.100 -0.009 0.000 1.139 207 T CB -0.052 68.811 68.868 -0.009 0.000 0.871 207 T HN 0.396 nan 8.240 nan 0.000 0.454 208 S N 1.609 117.299 115.700 -0.017 0.000 2.387 208 S HA -0.016 4.454 4.470 0.000 0.000 0.230 208 S C 0.974 175.564 174.600 -0.017 0.000 1.035 208 S CA 0.586 58.775 58.200 -0.018 0.000 1.014 208 S CB -0.713 62.472 63.200 -0.025 0.000 0.836 208 S HN 0.430 nan 8.310 nan 0.000 0.466 209 L N 2.687 123.900 121.223 -0.017 0.000 2.485 209 L HA 0.149 4.490 4.340 0.000 0.000 0.275 209 L C -2.349 174.518 176.870 -0.005 0.000 1.207 209 L CA -1.674 53.160 54.840 -0.011 0.000 0.855 209 L CB -0.437 41.618 42.059 -0.006 0.000 1.114 209 L HN -0.009 nan 8.230 nan 0.000 0.485 210 P HA -0.017 nan 4.420 nan 0.000 0.265 210 P C 0.375 177.680 177.300 0.008 0.000 1.193 210 P CA 0.065 63.164 63.100 -0.001 0.000 0.765 210 P CB 0.562 32.259 31.700 -0.005 0.000 0.823 211 E N 2.613 122.817 120.200 0.007 0.000 2.097 211 E HA -0.320 4.030 4.350 0.000 0.000 0.196 211 E C 2.260 178.876 176.600 0.026 0.000 1.000 211 E CA 2.313 58.721 56.400 0.013 0.000 0.804 211 E CB -0.177 29.528 29.700 0.008 0.000 0.740 211 E HN 0.450 nan 8.360 nan 0.000 0.454 212 K N 0.590 121.004 120.400 0.024 0.000 2.074 212 K HA -0.176 4.144 4.320 0.000 0.000 0.209 212 K C 2.098 178.743 176.600 0.074 0.000 1.048 212 K CA 1.802 58.111 56.287 0.038 0.000 0.926 212 K CB -1.251 31.256 32.500 0.012 0.000 0.713 212 K HN 0.046 nan 8.250 nan 0.000 0.444 213 V N 0.743 120.693 119.914 0.060 0.000 2.307 213 V HA -0.227 3.893 4.120 0.000 0.000 0.245 213 V C 2.665 178.837 176.094 0.129 0.000 1.045 213 V CA 2.058 64.420 62.300 0.103 0.000 1.024 213 V CB -0.560 31.296 31.823 0.055 0.000 0.651 213 V HN 0.554 nan 8.190 nan 0.000 0.449 214 R N 0.709 121.250 120.500 0.068 0.000 2.096 214 R HA -0.181 4.159 4.340 0.000 0.000 0.240 214 R C 2.248 178.574 176.300 0.042 0.000 1.139 214 R CA 2.073 58.199 56.100 0.043 0.000 0.952 214 R CB -0.481 29.831 30.300 0.020 0.000 0.854 214 R HN 0.558 nan 8.270 nan 0.000 0.436 215 N N -0.102 118.632 118.700 0.057 0.000 2.120 215 N HA -0.180 4.560 4.740 0.000 0.000 0.188 215 N C 1.488 177.039 175.510 0.068 0.000 1.024 215 N CA 1.089 54.167 53.050 0.047 0.000 0.852 215 N CB -0.437 38.082 38.487 0.052 0.000 1.003 215 N HN 0.153 nan 8.380 nan 0.000 0.424 216 F N 1.919 121.864 119.950 -0.009 0.000 2.102 216 F HA -0.032 4.495 4.527 0.000 0.000 0.298 216 F C 1.996 177.793 175.800 -0.005 0.000 1.105 216 F CA 1.031 59.028 58.000 -0.006 0.000 1.239 216 F CB -0.379 38.618 39.000 -0.004 0.000 0.991 216 F HN -0.082 nan 8.300 nan 0.000 0.474 217 L N 0.147 121.323 121.223 -0.078 0.000 2.042 217 L HA -0.239 4.101 4.340 0.000 0.000 0.210 217 L C 2.845 179.600 176.870 -0.192 0.000 1.076 217 L CA 1.279 56.022 54.840 -0.162 0.000 0.749 217 L CB -1.425 40.629 42.059 -0.007 0.000 0.893 217 L HN 0.276 nan 8.230 nan 0.000 0.432 218 A N 0.381 123.127 122.820 -0.124 0.000 1.908 218 A HA -0.238 4.082 4.320 0.000 0.000 0.218 218 A C 2.498 179.992 177.584 -0.149 0.000 1.181 218 A CA 2.103 54.069 52.037 -0.119 0.000 0.627 218 A CB -0.754 18.199 19.000 -0.079 0.000 0.818 218 A HN 0.549 nan 8.150 nan 0.000 0.445 219 S N -1.011 114.577 115.700 -0.186 0.000 2.474 219 S HA -0.118 4.352 4.470 0.000 0.000 0.235 219 S C 1.520 175.991 174.600 -0.215 0.000 0.997 219 S CA 1.137 59.232 58.200 -0.174 0.000 0.949 219 S CB -0.237 62.870 63.200 -0.154 0.000 0.766 219 S HN 0.606 nan 8.310 nan 0.000 0.517 220 Q N 0.773 120.395 119.800 -0.297 0.000 2.392 220 Q HA 0.266 4.607 4.340 0.000 0.000 0.203 220 Q C -0.032 175.888 176.000 -0.133 0.000 0.917 220 Q CA 0.076 55.730 55.803 -0.248 0.000 0.939 220 Q CB 0.325 28.853 28.738 -0.351 0.000 1.063 220 Q HN 0.462 nan 8.270 nan 0.000 0.516 221 V N 3.515 123.359 119.914 -0.117 0.000 2.446 221 V HA 0.004 4.124 4.120 0.000 0.000 0.276 221 V C -1.442 174.630 176.094 -0.038 0.000 1.030 221 V CA -0.662 61.591 62.300 -0.078 0.000 1.033 221 V CB 0.609 32.367 31.823 -0.108 0.000 0.993 221 V HN 0.056 nan 8.190 nan 0.000 0.477 222 P HA -0.116 nan 4.420 nan 0.000 0.213 222 P C -0.130 177.262 177.300 0.155 0.000 1.170 222 P CA 1.432 64.566 63.100 0.056 0.000 0.902 222 P CB 0.197 31.932 31.700 0.059 0.000 0.789 223 F N -1.525 118.402 119.950 -0.037 0.000 2.639 223 F HA 0.382 4.909 4.527 0.000 0.000 0.326 223 F C -2.883 172.895 175.800 -0.037 0.000 1.150 223 F CA -2.500 55.478 58.000 -0.036 0.000 1.057 223 F CB 1.038 40.022 39.000 -0.027 0.000 1.300 223 F HN -0.225 nan 8.300 nan 0.000 0.486 224 P HA 0.228 nan 4.420 nan 0.000 0.278 224 P C -0.753 176.331 177.300 -0.360 0.000 1.238 224 P CA -0.281 62.175 63.100 -1.074 0.000 0.794 224 P CB 1.396 32.536 31.700 -0.935 0.000 0.955 225 S N 2.869 118.471 115.700 -0.163 0.000 3.919 225 S HA 0.236 4.706 4.470 0.000 0.000 0.245 225 S C 0.468 175.001 174.600 -0.111 0.000 1.344 225 S CA -0.380 57.773 58.200 -0.078 0.000 0.896 225 S CB -0.956 62.246 63.200 0.004 0.000 1.557 225 S HN 0.512 nan 8.310 nan 0.000 0.468 226 R N 0.087 120.495 120.500 -0.154 0.000 2.765 226 R HA 0.400 4.740 4.340 0.000 0.000 0.277 226 R C -1.500 174.684 176.300 -0.193 0.000 1.028 226 R CA -1.121 54.887 56.100 -0.152 0.000 0.860 226 R CB 0.320 30.529 30.300 -0.151 0.000 1.270 226 R HN 0.141 nan 8.270 nan 0.000 0.484 227 L N 1.212 122.327 121.223 -0.181 0.000 2.483 227 L HA 0.302 4.642 4.340 0.000 0.000 0.275 227 L C 1.176 177.806 176.870 -0.400 0.000 1.220 227 L CA 0.366 55.062 54.840 -0.241 0.000 0.833 227 L CB 0.136 42.101 42.059 -0.156 0.000 1.102 227 L HN 0.897 nan 8.230 nan 0.000 0.490 228 G N 0.405 108.738 108.800 -0.779 0.000 2.527 228 G HA2 0.066 4.026 3.960 0.000 0.000 0.248 228 G HA3 0.066 4.026 3.960 0.000 0.000 0.248 228 G C -0.688 173.782 174.900 -0.716 0.000 1.231 228 G CA -0.392 43.981 45.100 -1.211 0.000 0.838 228 G HN 0.688 nan 8.290 nan 0.000 0.570 229 D N 1.586 121.824 120.400 -0.270 0.000 2.225 229 D HA 0.218 4.858 4.640 0.000 0.000 0.248 229 D C -1.458 175.055 176.300 0.354 0.000 1.096 229 D CA -1.853 52.173 54.000 0.044 0.000 0.863 229 D CB 2.210 43.018 40.800 0.014 0.000 1.156 229 D HN -0.047 nan 8.370 nan 0.000 0.450 230 P HA -0.118 nan 4.420 nan 0.000 0.218 230 P C 0.807 178.266 177.300 0.266 0.000 1.146 230 P CA 1.130 64.424 63.100 0.323 0.000 0.813 230 P CB 0.233 32.028 31.700 0.159 0.000 0.778 231 A N -0.346 122.597 122.820 0.205 0.000 2.015 231 A HA -0.191 4.129 4.320 0.000 0.000 0.219 231 A C 2.085 179.791 177.584 0.203 0.000 1.163 231 A CA 1.348 53.484 52.037 0.166 0.000 0.646 231 A CB -0.953 18.111 19.000 0.106 0.000 0.806 231 A HN 0.184 nan 8.150 nan 0.000 0.448 232 E N -1.622 118.734 120.200 0.259 0.000 2.106 232 E HA -0.194 4.156 4.350 0.000 0.000 0.192 232 E C 1.741 178.528 176.600 0.312 0.000 0.984 232 E CA 1.331 57.890 56.400 0.265 0.000 0.806 232 E CB -0.292 29.562 29.700 0.257 0.000 0.750 232 E HN 0.814 nan 8.360 nan 0.000 0.458 233 Y N 1.217 121.631 120.300 0.190 0.000 2.145 233 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 233 Y C 2.226 178.137 175.900 0.017 0.000 1.145 233 Y CA 1.548 59.633 58.100 -0.026 0.000 1.148 233 Y CB -0.373 37.897 38.460 -0.316 0.000 0.981 233 Y HN 0.002 nan 8.280 nan 0.000 0.507 234 A N -0.450 122.458 122.820 0.146 0.000 1.908 234 A HA -0.315 4.005 4.320 0.000 0.000 0.218 234 A C 2.061 179.646 177.584 0.001 0.000 1.181 234 A CA 2.145 54.217 52.037 0.058 0.000 0.627 234 A CB -1.449 17.623 19.000 0.120 0.000 0.818 234 A HN 0.787 nan 8.150 nan 0.000 0.445 235 H N -0.932 118.127 119.070 -0.019 0.000 2.353 235 H HA -0.099 4.457 4.556 0.000 0.000 0.300 235 H C 1.768 177.056 175.328 -0.068 0.000 1.090 235 H CA 1.801 57.834 56.048 -0.025 0.000 1.327 235 H CB -0.172 29.595 29.762 0.008 0.000 1.383 235 H HN 0.328 nan 8.280 nan 0.000 0.508 236 L N -0.048 121.140 121.223 -0.059 0.000 2.093 236 L HA -0.079 4.261 4.340 0.000 0.000 0.208 236 L C 2.255 178.976 176.870 -0.250 0.000 1.085 236 L CA 1.177 55.929 54.840 -0.148 0.000 0.755 236 L CB -0.731 41.264 42.059 -0.108 0.000 0.904 236 L HN 0.271 nan 8.230 nan 0.000 0.435 237 V N -0.169 119.546 119.914 -0.332 0.000 2.332 237 V HA -0.369 3.751 4.120 0.000 0.000 0.248 237 V C 2.611 178.591 176.094 -0.189 0.000 1.055 237 V CA 2.162 64.295 62.300 -0.279 0.000 1.038 237 V CB -0.728 30.925 31.823 -0.284 0.000 0.651 237 V HN 0.671 nan 8.190 nan 0.000 0.450 238 Q N -0.201 119.484 119.800 -0.192 0.000 2.084 238 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 238 Q C 2.243 178.132 176.000 -0.185 0.000 0.978 238 Q CA 1.849 57.552 55.803 -0.168 0.000 0.844 238 Q CB -0.290 28.350 28.738 -0.163 0.000 0.898 238 Q HN 0.631 nan 8.270 nan 0.000 0.426 239 A N 0.709 123.371 122.820 -0.263 0.000 1.940 239 A HA -0.173 4.147 4.320 0.000 0.000 0.219 239 A C 1.973 179.486 177.584 -0.119 0.000 1.176 239 A CA 1.371 53.281 52.037 -0.211 0.000 0.631 239 A CB -0.616 18.235 19.000 -0.248 0.000 0.814 239 A HN 0.497 nan 8.150 nan 0.000 0.446 240 I N -0.490 120.010 120.570 -0.117 0.000 2.252 240 I HA -0.223 3.947 4.170 0.000 0.000 0.245 240 I C 2.248 178.326 176.117 -0.064 0.000 1.102 240 I CA 1.120 62.373 61.300 -0.078 0.000 1.385 240 I CB -0.281 37.666 38.000 -0.088 0.000 1.064 240 I HN 0.296 nan 8.210 nan 0.000 0.414 241 I N 0.591 121.115 120.570 -0.077 0.000 2.208 241 I HA -0.303 3.867 4.170 0.000 0.000 0.245 241 I C 2.366 178.456 176.117 -0.045 0.000 1.097 241 I CA 1.620 62.885 61.300 -0.058 0.000 1.363 241 I CB -0.368 37.594 38.000 -0.064 0.000 1.051 241 I HN 0.268 nan 8.210 nan 0.000 0.413 242 E N 0.063 120.230 120.200 -0.054 0.000 2.158 242 E HA -0.091 4.259 4.350 0.000 0.000 0.191 242 E C 0.885 177.474 176.600 -0.019 0.000 0.982 242 E CA 0.170 56.547 56.400 -0.039 0.000 0.823 242 E CB -0.043 29.626 29.700 -0.053 0.000 0.766 242 E HN 0.304 nan 8.360 nan 0.000 0.468 243 N N 1.363 120.054 118.700 -0.014 0.000 2.406 243 N HA 0.031 4.771 4.740 0.000 0.000 0.251 243 N C -2.112 173.424 175.510 0.044 0.000 1.069 243 N CA -1.577 51.484 53.050 0.017 0.000 0.947 243 N CB 1.309 39.809 38.487 0.021 0.000 1.111 243 N HN -0.168 nan 8.380 nan 0.000 0.497 244 P HA -0.009 nan 4.420 nan 0.000 0.226 244 P C 0.581 177.987 177.300 0.176 0.000 1.153 244 P CA 0.826 63.981 63.100 0.092 0.000 0.777 244 P CB 0.036 31.790 31.700 0.090 0.000 0.794 245 F N -1.079 118.863 119.950 -0.014 0.000 2.727 245 F HA 0.234 4.761 4.527 0.000 0.000 0.302 245 F C 0.515 176.309 175.800 -0.010 0.000 1.097 245 F CA -0.317 57.677 58.000 -0.010 0.000 1.330 245 F CB 0.334 39.329 39.000 -0.008 0.000 1.084 245 F HN -0.295 nan 8.300 nan 0.000 0.578 246 L N 1.901 123.144 121.223 0.033 0.000 2.325 246 L HA 0.229 4.569 4.340 0.000 0.000 0.284 246 L C -0.533 176.293 176.870 -0.073 0.000 1.089 246 L CA -0.131 54.692 54.840 -0.029 0.000 0.836 246 L CB 0.203 42.259 42.059 -0.004 0.000 1.184 246 L HN 0.105 nan 8.230 nan 0.000 0.444 247 N N 1.498 120.129 118.700 -0.115 0.000 2.405 247 N HA 0.386 5.126 4.740 0.000 0.000 0.274 247 N C 0.199 175.658 175.510 -0.086 0.000 1.170 247 N CA 0.326 53.316 53.050 -0.101 0.000 0.848 247 N CB 2.127 40.532 38.487 -0.137 0.000 1.629 247 N HN 0.557 nan 8.380 nan 0.000 0.481 248 G N 1.032 109.801 108.800 -0.052 0.000 2.225 248 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 248 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 248 G C -0.097 174.791 174.900 -0.019 0.000 1.024 248 G CA 1.124 46.203 45.100 -0.034 0.000 0.784 248 G HN 0.806 nan 8.290 nan 0.000 0.507 249 E N -0.902 119.290 120.200 -0.014 0.000 2.336 249 E HA 0.712 5.062 4.350 0.000 0.000 0.267 249 E C -0.453 176.163 176.600 0.026 0.000 0.906 249 E CA -0.846 55.556 56.400 0.003 0.000 0.781 249 E CB 2.140 31.834 29.700 -0.010 0.000 1.261 249 E HN 0.389 nan 8.360 nan 0.000 0.436 250 V N 4.047 123.993 119.914 0.053 0.000 2.417 250 V HA 0.476 4.597 4.120 0.000 0.000 0.291 250 V C -0.254 175.887 176.094 0.077 0.000 1.024 250 V CA -0.590 61.765 62.300 0.092 0.000 0.861 250 V CB 1.226 33.160 31.823 0.185 0.000 0.985 250 V HN 0.628 nan 8.190 nan 0.000 0.436 251 I N 4.959 125.574 120.570 0.075 0.000 2.382 251 I HA 0.484 4.654 4.170 0.000 0.000 0.286 251 I C 0.270 176.443 176.117 0.092 0.000 1.002 251 I CA -0.623 60.712 61.300 0.059 0.000 1.135 251 I CB 1.535 39.556 38.000 0.035 0.000 1.288 251 I HN 0.479 nan 8.210 nan 0.000 0.448 252 R N 5.157 125.706 120.500 0.081 0.000 2.401 252 R HA 0.323 4.663 4.340 0.000 0.000 0.299 252 R C -0.755 175.618 176.300 0.122 0.000 1.064 252 R CA -0.490 55.678 56.100 0.113 0.000 1.000 252 R CB 0.719 31.058 30.300 0.064 0.000 0.973 252 R HN 0.360 nan 8.270 nan 0.000 0.438 253 L N 4.785 126.113 121.223 0.176 0.000 2.384 253 L HA 0.280 4.620 4.340 0.000 0.000 0.261 253 L C -0.839 176.203 176.870 0.286 0.000 1.024 253 L CA 0.077 55.051 54.840 0.222 0.000 0.899 253 L CB 0.873 43.089 42.059 0.261 0.000 1.243 253 L HN 0.716 nan 8.230 nan 0.000 0.449 254 D N 1.364 121.866 120.400 0.170 0.000 2.583 254 D HA 0.186 4.826 4.640 0.000 0.000 0.282 254 D C 0.946 177.266 176.300 0.034 0.000 1.485 254 D CA 0.310 54.385 54.000 0.125 0.000 0.834 254 D CB -0.238 40.640 40.800 0.131 0.000 1.258 254 D HN 0.591 nan 8.370 nan 0.000 0.470 255 G N 0.813 109.620 108.800 0.011 0.000 2.225 255 G HA2 0.014 3.974 3.960 0.000 0.000 0.267 255 G HA3 0.014 3.974 3.960 0.000 0.000 0.267 255 G C 1.112 176.020 174.900 0.015 0.000 1.024 255 G CA 1.023 46.107 45.100 -0.027 0.000 0.784 255 G HN 1.500 nan 8.290 nan 0.000 0.507 256 A N -2.385 120.456 122.820 0.034 0.000 3.021 256 A HA -0.244 4.076 4.320 0.000 0.000 0.257 256 A C 0.930 178.533 177.584 0.031 0.000 1.277 256 A CA 1.625 53.685 52.037 0.038 0.000 1.012 256 A CB -1.927 17.104 19.000 0.051 0.000 1.147 256 A HN 2.011 nan 8.150 nan 0.000 0.861 257 I N 0.191 120.778 120.570 0.028 0.000 2.779 257 I HA 0.380 4.550 4.170 0.000 0.000 0.285 257 I C 0.321 176.463 176.117 0.040 0.000 1.134 257 I CA -0.360 60.955 61.300 0.024 0.000 1.398 257 I CB 0.362 38.369 38.000 0.012 0.000 1.404 257 I HN 0.317 nan 8.210 nan 0.000 0.587 258 R N 7.499 128.022 120.500 0.038 0.000 2.451 258 R HA 0.396 4.736 4.340 0.000 0.000 0.307 258 R C -1.074 175.261 176.300 0.059 0.000 0.965 258 R CA -0.921 55.211 56.100 0.054 0.000 0.865 258 R CB 1.669 31.996 30.300 0.044 0.000 1.174 258 R HN 0.544 nan 8.270 nan 0.000 0.455 259 M N 2.243 121.891 119.600 0.079 0.000 2.228 259 M HA 0.207 4.687 4.480 0.000 0.000 0.351 259 M C 0.669 177.017 176.300 0.079 0.000 1.233 259 M CA -0.202 55.145 55.300 0.078 0.000 1.129 259 M CB 0.303 32.959 32.600 0.095 0.000 1.604 259 M HN 0.200 nan 8.290 nan 0.000 0.457 260 Q N 2.779 122.627 119.800 0.080 0.000 2.185 260 Q HA 0.554 4.894 4.340 0.000 0.000 0.225 260 Q C -1.945 174.106 176.000 0.086 0.000 0.983 260 Q CA -1.704 54.148 55.803 0.082 0.000 0.950 260 Q CB 0.092 28.883 28.738 0.088 0.000 1.176 260 Q HN 0.390 nan 8.270 nan 0.000 0.510 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.142 63.100 0.069 0.000 0.800 261 P CB 0.000 31.734 31.700 0.056 0.000 0.726