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 1qzw_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLENIRDAVR KFLTGSTPYE KAVDEFIKDL QKSLISSDVN VKLVFSLTAK DATA SEQUENCE IKERLNKEKP PSVLERKEWF ISIVYDELSK LFGGDKEPNV NPTKLPFIIM DATA SEQUENCE LVGVQGSGKT TTAGKLAYFY KKRGYKVGLV AADVYRPAAY DQLLQLGNQI DATA SEQUENCE GVQVYGEPNN QNPIEIAKKG VDIFVKNKMD IIIVDTAGRH GYGEETKLLE DATA SEQUENCE EMKEMYDVLK PDDVILVIDA SIGQKAYDLA SRFHQASPIG SVIITKMDGT DATA SEQUENCE AKGGGALSAV VATGATIKFI GTGEKIDELE TFNAKRFVSR ILGMGDIESI DATA SEQUENCE LEKVKGLEEY DKIQKKMEDV MEGKGKLTLR DVYAQIIALR KMGPLSKVLQ DATA SEQUENCE HIPGLGIMLP TPSEDQLKIG EEKIRRWLAA LNSMTYKELE NPNIIDKSRM DATA SEQUENCE RRIAEGSGLE VEEVRELLEW YNNMNRLLKM VK 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 L N 1.026 122.291 121.223 0.070 0.000 1.955 2 L HA -0.122 4.218 4.340 0.000 0.000 0.213 2 L C 2.332 179.249 176.870 0.079 0.000 1.072 2 L CA 2.799 57.692 54.840 0.088 0.000 0.755 2 L CB -1.652 40.496 42.059 0.149 0.000 0.888 2 L HN 0.880 nan 8.230 nan 0.000 0.432 3 E N 1.270 121.524 120.200 0.090 0.000 2.340 3 E HA -0.360 3.990 4.350 0.000 0.000 0.246 3 E C 0.512 177.144 176.600 0.054 0.000 1.077 3 E CA 2.373 58.818 56.400 0.074 0.000 1.060 3 E CB -1.458 28.282 29.700 0.066 0.000 0.935 3 E HN 0.653 nan 8.360 nan 0.000 0.495 4 N N 0.957 119.687 118.700 0.049 0.000 2.892 4 N HA 0.091 4.831 4.740 0.000 0.000 0.300 4 N C 0.195 175.734 175.510 0.049 0.000 1.211 4 N CA 0.386 53.463 53.050 0.045 0.000 1.158 4 N CB 0.631 39.141 38.487 0.039 0.000 1.455 4 N HN 0.327 nan 8.380 nan 0.000 0.524 5 I N -0.012 120.591 120.570 0.055 0.000 5.313 5 I HA -0.012 4.158 4.170 0.000 0.000 0.336 5 I C 1.352 177.512 176.117 0.072 0.000 1.148 5 I CA 0.364 61.704 61.300 0.066 0.000 1.552 5 I CB 0.017 38.046 38.000 0.048 0.000 1.816 5 I HN 0.254 nan 8.210 nan 0.000 0.605 6 R N 1.976 122.502 120.500 0.043 0.000 2.397 6 R HA -0.123 4.217 4.340 0.000 0.000 0.213 6 R C 0.254 176.567 176.300 0.022 0.000 1.102 6 R CA 1.917 58.025 56.100 0.013 0.000 1.040 6 R CB -0.484 29.814 30.300 -0.002 0.000 0.844 6 R HN 0.423 nan 8.270 nan 0.000 0.478 7 D N 0.058 120.487 120.400 0.050 0.000 2.394 7 D HA 0.122 4.762 4.640 0.000 0.000 0.226 7 D C 1.768 178.121 176.300 0.088 0.000 0.990 7 D CA 1.020 55.054 54.000 0.057 0.000 0.902 7 D CB -0.331 40.503 40.800 0.057 0.000 1.038 7 D HN 0.198 nan 8.370 nan 0.000 0.499 8 A N 1.102 123.994 122.820 0.120 0.000 2.042 8 A HA -0.196 4.124 4.320 0.000 0.000 0.222 8 A C 2.203 179.878 177.584 0.153 0.000 1.167 8 A CA 1.188 53.340 52.037 0.192 0.000 0.649 8 A CB -0.956 18.227 19.000 0.305 0.000 0.809 8 A HN 0.142 nan 8.150 nan 0.000 0.457 9 V N -0.303 119.650 119.914 0.065 0.000 2.217 9 V HA -0.316 3.804 4.120 0.000 0.000 0.248 9 V C 2.635 178.785 176.094 0.094 0.000 1.050 9 V CA 2.539 64.825 62.300 -0.025 0.000 1.007 9 V CB -0.631 31.165 31.823 -0.047 0.000 0.639 9 V HN 0.655 nan 8.190 nan 0.000 0.452 10 R N -0.323 120.235 120.500 0.096 0.000 2.193 10 R HA -0.106 4.234 4.340 0.000 0.000 0.213 10 R C 2.291 178.677 176.300 0.143 0.000 1.055 10 R CA 1.062 57.237 56.100 0.125 0.000 0.995 10 R CB -0.155 30.188 30.300 0.071 0.000 0.893 10 R HN 0.523 nan 8.270 nan 0.000 0.459 11 K N -0.088 120.396 120.400 0.140 0.000 2.360 11 K HA -0.190 4.130 4.320 0.000 0.000 0.201 11 K C 1.460 178.165 176.600 0.174 0.000 1.046 11 K CA 1.289 57.656 56.287 0.133 0.000 0.940 11 K CB -0.160 32.423 32.500 0.137 0.000 0.748 11 K HN 0.206 nan 8.250 nan 0.000 0.465 12 F N 0.615 120.582 119.950 0.028 0.000 2.446 12 F HA 0.197 4.724 4.527 0.000 0.000 0.292 12 F C 0.381 176.201 175.800 0.034 0.000 1.096 12 F CA -0.040 57.976 58.000 0.026 0.000 1.438 12 F CB 0.288 39.266 39.000 -0.036 0.000 1.107 12 F HN -0.171 nan 8.300 nan 0.000 0.546 13 L N 2.425 123.733 121.223 0.142 0.000 2.679 13 L HA 0.085 4.425 4.340 0.000 0.000 0.241 13 L C 0.039 176.870 176.870 -0.065 0.000 1.441 13 L CA 0.330 55.176 54.840 0.011 0.000 1.181 13 L CB -1.641 40.484 42.059 0.110 0.000 1.451 13 L HN 0.193 nan 8.230 nan 0.000 0.446 14 T N -1.361 113.093 114.554 -0.166 0.000 3.008 14 T HA 0.375 4.725 4.350 0.000 0.000 0.328 14 T C 1.225 175.845 174.700 -0.134 0.000 1.020 14 T CA -0.126 61.911 62.100 -0.105 0.000 1.043 14 T CB 1.410 70.243 68.868 -0.059 0.000 1.010 14 T HN 0.475 nan 8.240 nan 0.000 0.466 15 G N 2.521 111.259 108.800 -0.102 0.000 2.432 15 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 15 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 15 G C 1.689 176.549 174.900 -0.068 0.000 1.135 15 G CA 1.132 46.176 45.100 -0.094 0.000 0.767 15 G HN 0.729 nan 8.290 nan 0.000 0.550 16 S N 0.415 116.085 115.700 -0.049 0.000 2.427 16 S HA -0.163 4.307 4.470 0.000 0.000 0.231 16 S C 1.737 176.321 174.600 -0.027 0.000 1.045 16 S CA 2.100 60.282 58.200 -0.031 0.000 1.154 16 S CB -1.120 62.068 63.200 -0.020 0.000 1.093 16 S HN 0.684 nan 8.310 nan 0.000 0.422 17 T N 1.618 116.157 114.554 -0.026 0.000 2.940 17 T HA 0.308 4.658 4.350 0.000 0.000 0.309 17 T C -1.326 173.368 174.700 -0.010 0.000 1.056 17 T CA -1.192 60.901 62.100 -0.011 0.000 1.137 17 T CB 0.639 69.507 68.868 -0.001 0.000 0.976 17 T HN 0.368 nan 8.240 nan 0.000 0.547 18 P HA -0.032 nan 4.420 nan 0.000 0.259 18 P C -0.263 177.122 177.300 0.142 0.000 1.353 18 P CA 0.571 63.703 63.100 0.054 0.000 0.727 18 P CB 0.225 31.958 31.700 0.054 0.000 1.300 19 Y N -1.924 118.352 120.300 -0.041 0.000 3.286 19 Y HA 0.184 4.734 4.550 -0.000 0.000 0.270 19 Y C 2.125 178.010 175.900 -0.025 0.000 2.084 19 Y CA -0.151 57.924 58.100 -0.041 0.000 1.003 19 Y CB -0.327 38.103 38.460 -0.049 0.000 1.695 19 Y HN 0.506 nan 8.280 nan 0.000 0.495 20 E N 0.873 120.777 120.200 -0.494 0.000 2.999 20 E HA -0.529 3.821 4.350 0.000 0.000 0.206 20 E C 1.828 178.309 176.600 -0.198 0.000 0.958 20 E CA 3.066 59.234 56.400 -0.387 0.000 1.768 20 E CB -0.599 29.014 29.700 -0.145 0.000 1.687 20 E HN 0.537 nan 8.360 nan 0.000 0.406 21 K N 0.110 120.465 120.400 -0.076 0.000 2.001 21 K HA -0.248 4.072 4.320 0.000 0.000 0.214 21 K C 2.150 178.753 176.600 0.005 0.000 1.050 21 K CA 2.055 58.330 56.287 -0.020 0.000 0.934 21 K CB -0.459 32.045 32.500 0.008 0.000 0.718 21 K HN 0.343 nan 8.250 nan 0.000 0.443 22 A N 0.711 123.539 122.820 0.013 0.000 1.923 22 A HA -0.263 4.057 4.320 0.000 0.000 0.222 22 A C 2.180 179.857 177.584 0.155 0.000 1.258 22 A CA 2.482 54.569 52.037 0.083 0.000 0.670 22 A CB -1.218 17.823 19.000 0.068 0.000 0.834 22 A HN 0.234 nan 8.150 nan 0.000 0.470 23 V N 0.297 120.210 119.914 -0.002 0.000 2.246 23 V HA -0.322 3.798 4.120 0.000 0.000 0.237 23 V C 2.210 178.450 176.094 0.244 0.000 1.025 23 V CA 2.196 64.519 62.300 0.038 0.000 0.993 23 V CB -1.097 30.485 31.823 -0.402 0.000 0.642 23 V HN 0.614 nan 8.190 nan 0.000 0.466 24 D N -0.413 120.028 120.400 0.068 0.000 2.248 24 D HA -0.270 4.370 4.640 0.000 0.000 0.189 24 D C 2.003 178.346 176.300 0.070 0.000 1.011 24 D CA 2.315 56.350 54.000 0.059 0.000 0.868 24 D CB -0.206 40.599 40.800 0.007 0.000 0.931 24 D HN 0.688 nan 8.370 nan 0.000 0.449 25 E N 0.124 120.378 120.200 0.090 0.000 2.012 25 E HA -0.235 4.115 4.350 0.000 0.000 0.211 25 E C 2.036 178.683 176.600 0.079 0.000 1.029 25 E CA 1.303 57.752 56.400 0.081 0.000 0.867 25 E CB -0.662 29.108 29.700 0.116 0.000 0.790 25 E HN 0.323 nan 8.360 nan 0.000 0.482 26 F N 2.405 122.412 119.950 0.095 0.000 2.064 26 F HA -0.360 4.167 4.527 -0.000 0.000 0.293 26 F C 1.882 177.734 175.800 0.087 0.000 1.086 26 F CA 1.765 59.835 58.000 0.116 0.000 1.242 26 F CB -0.480 38.646 39.000 0.210 0.000 0.970 26 F HN -0.013 nan 8.300 nan 0.000 0.494 27 I N 1.033 121.328 120.570 -0.458 0.000 2.043 27 I HA -0.384 3.786 4.170 0.000 0.000 0.231 27 I C 2.402 178.277 176.117 -0.403 0.000 1.024 27 I CA 2.293 63.284 61.300 -0.515 0.000 1.309 27 I CB -1.800 36.163 38.000 -0.063 0.000 1.030 27 I HN 0.296 nan 8.210 nan 0.000 0.389 28 K N 0.569 120.861 120.400 -0.180 0.000 2.052 28 K HA -0.257 4.063 4.320 0.000 0.000 0.215 28 K C 1.682 178.197 176.600 -0.141 0.000 1.053 28 K CA 2.188 58.404 56.287 -0.119 0.000 0.934 28 K CB -0.494 31.975 32.500 -0.053 0.000 0.717 28 K HN 0.379 nan 8.250 nan 0.000 0.450 29 D N 1.028 121.346 120.400 -0.136 0.000 2.182 29 D HA -0.219 4.421 4.640 0.000 0.000 0.193 29 D C 1.923 178.130 176.300 -0.156 0.000 0.999 29 D CA 1.761 55.703 54.000 -0.097 0.000 0.850 29 D CB -0.719 40.068 40.800 -0.023 0.000 0.994 29 D HN 0.239 nan 8.370 nan 0.000 0.450 30 L N 0.395 121.425 121.223 -0.322 0.000 1.978 30 L HA -0.296 4.044 4.340 0.000 0.000 0.218 30 L C 2.348 179.094 176.870 -0.207 0.000 1.075 30 L CA 2.674 57.337 54.840 -0.295 0.000 0.767 30 L CB -1.550 40.155 42.059 -0.591 0.000 0.890 30 L HN 0.182 nan 8.230 nan 0.000 0.434 31 Q N 0.258 119.905 119.800 -0.256 0.000 2.224 31 Q HA -0.367 3.973 4.340 0.000 0.000 0.213 31 Q C 2.259 178.208 176.000 -0.084 0.000 0.998 31 Q CA 2.701 58.413 55.803 -0.152 0.000 0.895 31 Q CB -0.317 28.337 28.738 -0.140 0.000 0.926 31 Q HN 0.769 nan 8.270 nan 0.000 0.417 32 K N 0.241 120.595 120.400 -0.077 0.000 1.965 32 K HA -0.153 4.167 4.320 0.000 0.000 0.214 32 K C 2.222 178.808 176.600 -0.023 0.000 1.042 32 K CA 1.755 58.019 56.287 -0.039 0.000 0.950 32 K CB -0.322 32.160 32.500 -0.031 0.000 0.733 32 K HN 0.412 nan 8.250 nan 0.000 0.441 33 S N 1.366 117.053 115.700 -0.021 0.000 2.462 33 S HA -0.239 4.231 4.470 0.000 0.000 0.255 33 S C 1.834 176.447 174.600 0.020 0.000 1.058 33 S CA 1.766 59.968 58.200 0.003 0.000 1.019 33 S CB -1.092 62.112 63.200 0.007 0.000 0.801 33 S HN 0.359 nan 8.310 nan 0.000 0.491 34 L N 0.656 121.887 121.223 0.013 0.000 1.984 34 L HA 0.058 4.398 4.340 0.000 0.000 0.207 34 L C 2.580 179.472 176.870 0.036 0.000 1.111 34 L CA 0.462 55.325 54.840 0.039 0.000 0.770 34 L CB -1.062 41.010 42.059 0.021 0.000 0.900 34 L HN 0.150 nan 8.230 nan 0.000 0.441 35 I N 0.690 121.272 120.570 0.019 0.000 2.145 35 I HA -0.295 3.875 4.170 0.000 0.000 0.244 35 I C 2.715 178.838 176.117 0.011 0.000 1.075 35 I CA 1.584 62.892 61.300 0.014 0.000 1.332 35 I CB -1.867 36.135 38.000 0.003 0.000 1.033 35 I HN 0.279 nan 8.210 nan 0.000 0.410 36 S N 0.636 116.341 115.700 0.008 0.000 2.392 36 S HA -0.129 4.341 4.470 0.000 0.000 0.232 36 S C 1.352 175.958 174.600 0.011 0.000 1.041 36 S CA 1.287 59.491 58.200 0.007 0.000 1.026 36 S CB -0.330 62.874 63.200 0.006 0.000 0.845 36 S HN 0.464 nan 8.310 nan 0.000 0.465 37 S N 1.885 117.598 115.700 0.022 0.000 3.700 37 S HA 0.204 4.674 4.470 0.000 0.000 0.192 37 S C 0.353 174.969 174.600 0.027 0.000 1.430 37 S CA -0.440 57.776 58.200 0.027 0.000 0.999 37 S CB -0.246 62.982 63.200 0.046 0.000 1.411 37 S HN 0.513 nan 8.310 nan 0.000 0.491 38 D N 1.166 121.572 120.400 0.011 0.000 4.344 38 D HA -0.280 4.360 4.640 0.000 0.000 0.144 38 D C -0.214 176.096 176.300 0.017 0.000 0.730 38 D CA 1.820 55.824 54.000 0.005 0.000 1.156 38 D CB -1.162 39.638 40.800 0.001 0.000 0.570 38 D HN 0.581 nan 8.370 nan 0.000 0.533 39 V N 0.407 120.343 119.914 0.036 0.000 3.727 39 V HA -0.245 3.875 4.120 0.000 0.000 0.527 39 V C 0.748 176.859 176.094 0.027 0.000 0.682 39 V CA 1.184 63.519 62.300 0.057 0.000 2.082 39 V CB -0.849 31.019 31.823 0.075 0.000 2.487 39 V HN 0.737 nan 8.190 nan 0.000 0.516 40 N N 2.458 121.172 118.700 0.022 0.000 2.347 40 N HA 0.469 5.209 4.740 0.000 0.000 0.253 40 N C 0.675 176.185 175.510 -0.000 0.000 1.274 40 N CA 0.368 53.410 53.050 -0.012 0.000 0.941 40 N CB 1.873 40.331 38.487 -0.049 0.000 1.200 40 N HN 0.745 nan 8.380 nan 0.000 0.514 41 V N 1.117 121.024 119.914 -0.013 0.000 3.137 41 V HA 0.059 4.179 4.120 0.000 0.000 0.236 41 V C 2.206 178.309 176.094 0.015 0.000 1.260 41 V CA 1.172 63.475 62.300 0.005 0.000 1.244 41 V CB -0.457 31.367 31.823 0.001 0.000 1.016 41 V HN 0.818 nan 8.190 nan 0.000 0.477 42 K N 2.233 122.624 120.400 -0.016 0.000 2.081 42 K HA -0.281 4.039 4.320 0.000 0.000 0.222 42 K C 1.656 178.281 176.600 0.042 0.000 1.055 42 K CA 3.316 59.591 56.287 -0.020 0.000 0.954 42 K CB -1.790 30.678 32.500 -0.054 0.000 0.732 42 K HN 0.708 nan 8.250 nan 0.000 0.458 43 L N -0.726 120.517 121.223 0.033 0.000 1.929 43 L HA -0.237 4.103 4.340 0.000 0.000 0.229 43 L C 2.120 179.044 176.870 0.091 0.000 1.086 43 L CA 1.932 56.806 54.840 0.058 0.000 0.798 43 L CB -1.625 40.456 42.059 0.036 0.000 0.898 43 L HN 0.098 nan 8.230 nan 0.000 0.436 44 V N 0.245 120.193 119.914 0.056 0.000 2.408 44 V HA -0.469 3.651 4.120 0.000 0.000 0.234 44 V C 2.301 178.439 176.094 0.072 0.000 1.047 44 V CA 2.858 65.183 62.300 0.043 0.000 1.096 44 V CB -1.373 30.477 31.823 0.044 0.000 0.917 44 V HN 0.631 nan 8.190 nan 0.000 0.479 45 F N 1.297 121.229 119.950 -0.031 0.000 2.053 45 F HA -0.352 4.175 4.527 -0.000 0.000 0.295 45 F C 2.472 178.258 175.800 -0.022 0.000 1.102 45 F CA 2.520 60.505 58.000 -0.025 0.000 1.225 45 F CB -0.769 38.219 39.000 -0.021 0.000 0.961 45 F HN 0.236 nan 8.300 nan 0.000 0.495 46 S N 0.928 116.676 115.700 0.080 0.000 2.377 46 S HA -0.271 4.199 4.470 0.000 0.000 0.224 46 S C 1.722 176.259 174.600 -0.104 0.000 1.042 46 S CA 1.539 59.721 58.200 -0.030 0.000 1.086 46 S CB -1.128 62.106 63.200 0.056 0.000 0.995 46 S HN 0.474 nan 8.310 nan 0.000 0.428 47 L N 2.084 123.269 121.223 -0.064 0.000 1.924 47 L HA -0.225 4.115 4.340 0.000 0.000 0.222 47 L C 2.658 179.462 176.870 -0.110 0.000 1.081 47 L CA 2.926 57.714 54.840 -0.086 0.000 0.780 47 L CB -1.797 40.210 42.059 -0.088 0.000 0.891 47 L HN 0.589 nan 8.230 nan 0.000 0.434 48 T N -1.842 112.649 114.554 -0.105 0.000 2.731 48 T HA -0.383 3.967 4.350 0.000 0.000 0.263 48 T C 1.683 176.291 174.700 -0.152 0.000 1.033 48 T CA 2.257 64.292 62.100 -0.109 0.000 1.160 48 T CB -1.549 67.259 68.868 -0.099 0.000 0.849 48 T HN 0.623 nan 8.240 nan 0.000 0.469 49 A N 2.739 125.406 122.820 -0.255 0.000 1.823 49 A HA -0.028 4.292 4.320 0.000 0.000 0.214 49 A C 2.265 179.748 177.584 -0.169 0.000 1.227 49 A CA 2.016 53.868 52.037 -0.308 0.000 0.616 49 A CB -1.016 17.691 19.000 -0.488 0.000 0.874 49 A HN 0.384 nan 8.150 nan 0.000 0.455 50 K N 0.073 120.388 120.400 -0.141 0.000 2.137 50 K HA -0.254 4.066 4.320 0.000 0.000 0.216 50 K C 1.772 178.331 176.600 -0.069 0.000 1.052 50 K CA 2.258 58.491 56.287 -0.090 0.000 0.939 50 K CB -1.049 31.403 32.500 -0.080 0.000 0.724 50 K HN 0.610 nan 8.250 nan 0.000 0.465 51 I N 0.971 121.502 120.570 -0.065 0.000 2.077 51 I HA -0.413 3.757 4.170 0.000 0.000 0.231 51 I C 2.480 178.596 176.117 -0.001 0.000 1.011 51 I CA 1.784 63.073 61.300 -0.018 0.000 1.304 51 I CB -0.505 37.497 38.000 0.004 0.000 1.019 51 I HN 0.188 nan 8.210 nan 0.000 0.388 52 K N 0.633 121.021 120.400 -0.020 0.000 2.013 52 K HA -0.286 4.034 4.320 0.000 0.000 0.225 52 K C 1.850 178.444 176.600 -0.010 0.000 1.056 52 K CA 2.029 58.305 56.287 -0.018 0.000 0.971 52 K CB -0.772 31.694 32.500 -0.056 0.000 0.731 52 K HN 0.276 nan 8.250 nan 0.000 0.450 53 E N 0.277 120.456 120.200 -0.036 0.000 2.241 53 E HA -0.276 4.074 4.350 0.000 0.000 0.244 53 E C 2.014 178.619 176.600 0.008 0.000 1.070 53 E CA 2.281 58.667 56.400 -0.023 0.000 0.998 53 E CB -0.334 29.343 29.700 -0.038 0.000 0.879 53 E HN 0.274 nan 8.360 nan 0.000 0.501 54 R N -0.422 120.084 120.500 0.010 0.000 2.196 54 R HA -0.249 4.091 4.340 0.000 0.000 0.234 54 R C 2.317 178.680 176.300 0.104 0.000 1.113 54 R CA 1.969 58.094 56.100 0.042 0.000 0.899 54 R CB -1.020 29.282 30.300 0.005 0.000 0.863 54 R HN 0.161 nan 8.270 nan 0.000 0.430 55 L N 1.012 122.310 121.223 0.125 0.000 2.107 55 L HA -0.312 4.028 4.340 0.000 0.000 0.242 55 L C 1.162 178.104 176.870 0.119 0.000 1.115 55 L CA 1.913 56.846 54.840 0.155 0.000 0.842 55 L CB -1.725 40.386 42.059 0.087 0.000 0.941 55 L HN 0.416 nan 8.230 nan 0.000 0.448 56 N N 1.338 120.079 118.700 0.068 0.000 2.747 56 N HA -0.026 4.714 4.740 0.000 0.000 0.252 56 N C 0.480 176.021 175.510 0.052 0.000 1.352 56 N CA 0.469 53.547 53.050 0.048 0.000 0.960 56 N CB -0.073 38.430 38.487 0.026 0.000 1.303 56 N HN 0.553 nan 8.380 nan 0.000 0.518 57 K N -0.310 120.137 120.400 0.079 0.000 2.664 57 K HA 0.154 4.474 4.320 0.000 0.000 0.151 57 K C -0.593 176.081 176.600 0.123 0.000 1.259 57 K CA -0.051 56.283 56.287 0.078 0.000 1.140 57 K CB 0.733 33.270 32.500 0.061 0.000 1.054 57 K HN 0.081 nan 8.250 nan 0.000 0.463 58 E N 0.678 120.978 120.200 0.167 0.000 2.402 58 E HA 0.343 4.693 4.350 0.000 0.000 0.270 58 E C -1.932 174.751 176.600 0.138 0.000 1.131 58 E CA -1.154 55.400 56.400 0.256 0.000 0.884 58 E CB 1.353 31.390 29.700 0.561 0.000 1.564 58 E HN -0.041 nan 8.360 nan 0.000 0.456 59 K N -0.146 120.187 120.400 -0.111 0.000 2.639 59 K HA 0.308 4.628 4.320 0.000 0.000 0.279 59 K C -3.276 172.314 176.600 -1.683 0.000 0.976 59 K CA -1.771 54.082 56.287 -0.724 0.000 0.861 59 K CB 0.947 33.231 32.500 -0.360 0.000 1.436 59 K HN 0.246 nan 8.250 nan 0.000 0.400 60 P HA 0.165 nan 4.420 nan 0.000 0.271 60 P C -2.265 174.727 177.300 -0.515 0.000 1.226 60 P CA -0.818 61.464 63.100 -1.363 0.000 0.765 60 P CB -0.129 31.106 31.700 -0.775 0.000 0.835 61 P HA -0.102 nan 4.420 nan 0.000 0.263 61 P C 0.395 177.588 177.300 -0.179 0.000 1.168 61 P CA 0.589 63.623 63.100 -0.110 0.000 0.759 61 P CB 0.363 32.063 31.700 -0.000 0.000 0.782 62 S N 1.579 117.172 115.700 -0.179 0.000 2.822 62 S HA -0.040 4.430 4.470 0.000 0.000 0.251 62 S C 0.557 174.843 174.600 -0.522 0.000 1.441 62 S CA 0.482 58.518 58.200 -0.272 0.000 0.983 62 S CB -0.415 62.724 63.200 -0.102 0.000 0.910 62 S HN 0.528 nan 8.310 nan 0.000 0.557 63 V N -0.530 118.553 119.914 -1.385 0.000 5.961 63 V HA -0.183 3.937 4.120 0.000 0.000 0.311 63 V C -0.491 175.346 176.094 -0.428 0.000 0.552 63 V CA 0.934 62.578 62.300 -1.093 0.000 0.641 63 V CB -2.138 29.413 31.823 -0.454 0.000 0.286 63 V HN 0.655 nan 8.190 nan 0.000 0.939 64 L N 0.121 121.147 121.223 -0.328 0.000 4.057 64 L HA 0.406 4.746 4.340 0.000 0.000 0.264 64 L C -0.043 176.790 176.870 -0.063 0.000 1.024 64 L CA -0.462 54.309 54.840 -0.116 0.000 1.268 64 L CB 1.186 43.208 42.059 -0.061 0.000 2.019 64 L HN 0.346 nan 8.230 nan 0.000 0.637 65 E N 3.595 123.787 120.200 -0.013 0.000 2.765 65 E HA -0.067 4.283 4.350 0.000 0.000 0.256 65 E C 0.833 177.458 176.600 0.041 0.000 0.935 65 E CA 0.305 56.703 56.400 -0.004 0.000 0.954 65 E CB 0.239 29.951 29.700 0.021 0.000 0.908 65 E HN 0.507 nan 8.360 nan 0.000 0.500 66 R N 3.771 124.257 120.500 -0.024 0.000 2.113 66 R HA -0.204 4.136 4.340 0.000 0.000 0.231 66 R C 1.695 178.214 176.300 0.364 0.000 1.129 66 R CA 1.534 57.664 56.100 0.051 0.000 0.915 66 R CB -0.495 29.767 30.300 -0.064 0.000 0.837 66 R HN 0.435 nan 8.270 nan 0.000 0.430 67 K N 0.718 121.361 120.400 0.405 0.000 2.091 67 K HA -0.333 3.987 4.320 0.000 0.000 0.225 67 K C 2.018 179.083 176.600 0.774 0.000 1.028 67 K CA 2.461 59.236 56.287 0.813 0.000 0.965 67 K CB -0.376 32.424 32.500 0.500 0.000 0.786 67 K HN 0.386 nan 8.250 nan 0.000 0.459 68 E N -0.131 120.364 120.200 0.491 0.000 2.002 68 E HA -0.277 4.073 4.350 0.000 0.000 0.213 68 E C 1.685 178.488 176.600 0.338 0.000 1.024 68 E CA 1.627 58.223 56.400 0.327 0.000 0.876 68 E CB -0.682 29.153 29.700 0.225 0.000 0.799 68 E HN 0.539 nan 8.360 nan 0.000 0.497 69 W N 2.382 123.763 121.300 0.135 0.000 2.262 69 W HA -0.399 4.261 4.660 0.000 0.000 0.349 69 W C 1.922 178.534 176.519 0.155 0.000 1.437 69 W CA 2.200 59.615 57.345 0.116 0.000 1.392 69 W CB -1.352 28.176 29.460 0.114 0.000 1.078 69 W HN 0.229 nan 8.180 nan 0.000 0.470 70 F N 1.989 122.169 119.950 0.382 0.000 2.068 70 F HA -0.396 4.131 4.527 0.000 0.000 0.289 70 F C 2.268 177.977 175.800 -0.151 0.000 1.089 70 F CA 3.020 61.087 58.000 0.111 0.000 1.263 70 F CB -1.463 37.624 39.000 0.145 0.000 0.955 70 F HN -0.054 nan 8.300 nan 0.000 0.501 71 I N 1.198 121.594 120.570 -0.290 0.000 2.039 71 I HA -0.360 3.811 4.170 0.000 0.000 0.233 71 I C 2.911 178.884 176.117 -0.240 0.000 1.040 71 I CA 2.080 63.110 61.300 -0.450 0.000 1.308 71 I CB -2.151 35.643 38.000 -0.343 0.000 1.035 71 I HN 0.421 nan 8.210 nan 0.000 0.392 72 S N 1.937 117.559 115.700 -0.130 0.000 2.429 72 S HA -0.277 4.193 4.470 0.000 0.000 0.251 72 S C 1.954 176.415 174.600 -0.231 0.000 1.104 72 S CA 2.184 60.323 58.200 -0.103 0.000 1.130 72 S CB -1.163 61.950 63.200 -0.145 0.000 1.000 72 S HN 0.365 nan 8.310 nan 0.000 0.449 73 I N 3.396 123.763 120.570 -0.339 0.000 2.113 73 I HA -0.102 4.068 4.170 0.000 0.000 0.238 73 I C 2.932 178.905 176.117 -0.240 0.000 1.070 73 I CA 1.451 62.546 61.300 -0.341 0.000 1.332 73 I CB -2.430 35.356 38.000 -0.357 0.000 1.044 73 I HN 0.522 nan 8.210 nan 0.000 0.402 74 V N 1.136 120.895 119.914 -0.259 0.000 2.217 74 V HA -0.400 3.720 4.120 0.000 0.000 0.248 74 V C 2.585 178.604 176.094 -0.126 0.000 1.050 74 V CA 2.209 64.370 62.300 -0.231 0.000 1.007 74 V CB -1.748 29.797 31.823 -0.462 0.000 0.639 74 V HN 0.497 nan 8.190 nan 0.000 0.452 75 Y N 1.630 121.771 120.300 -0.265 0.000 1.967 75 Y HA -0.425 4.125 4.550 -0.000 0.000 0.260 75 Y C 2.668 178.464 175.900 -0.173 0.000 1.181 75 Y CA 2.349 60.324 58.100 -0.208 0.000 1.097 75 Y CB -0.820 37.522 38.460 -0.197 0.000 0.934 75 Y HN 0.549 nan 8.280 nan 0.000 0.492 76 D N 0.304 120.401 120.400 -0.505 0.000 2.723 76 D HA -0.323 4.317 4.640 0.000 0.000 0.208 76 D C 1.811 177.883 176.300 -0.379 0.000 1.050 76 D CA 2.512 56.151 54.000 -0.601 0.000 0.893 76 D CB -0.401 40.166 40.800 -0.387 0.000 1.062 76 D HN 0.497 nan 8.370 nan 0.000 0.478 77 E N -0.108 119.949 120.200 -0.237 0.000 2.268 77 E HA -0.040 4.311 4.350 0.000 0.000 0.195 77 E C 2.211 178.716 176.600 -0.158 0.000 0.995 77 E CA 0.107 56.405 56.400 -0.171 0.000 0.836 77 E CB -0.306 29.311 29.700 -0.140 0.000 0.763 77 E HN 0.479 nan 8.360 nan 0.000 0.491 78 L N -0.143 120.998 121.223 -0.137 0.000 2.012 78 L HA -0.221 4.119 4.340 0.000 0.000 0.210 78 L C 2.183 178.989 176.870 -0.108 0.000 1.073 78 L CA 1.238 55.976 54.840 -0.169 0.000 0.748 78 L CB -0.902 41.131 42.059 -0.044 0.000 0.891 78 L HN 0.070 nan 8.230 nan 0.000 0.431 79 S N 0.438 116.136 115.700 -0.004 0.000 2.482 79 S HA -0.281 4.189 4.470 0.000 0.000 0.226 79 S C 1.858 176.490 174.600 0.053 0.000 1.048 79 S CA 1.549 59.789 58.200 0.066 0.000 1.158 79 S CB -0.493 62.658 63.200 -0.082 0.000 1.130 79 S HN 0.285 nan 8.310 nan 0.000 0.413 80 K N 0.661 121.045 120.400 -0.026 0.000 2.097 80 K HA -0.252 4.068 4.320 0.000 0.000 0.214 80 K C 2.184 178.791 176.600 0.012 0.000 1.052 80 K CA 1.770 58.052 56.287 -0.009 0.000 0.932 80 K CB -0.759 31.709 32.500 -0.053 0.000 0.716 80 K HN 0.346 nan 8.250 nan 0.000 0.455 81 L N 0.321 121.500 121.223 -0.073 0.000 1.997 81 L HA -0.182 4.158 4.340 0.000 0.000 0.216 81 L C 1.150 178.029 176.870 0.015 0.000 1.074 81 L CA 1.895 56.652 54.840 -0.137 0.000 0.763 81 L CB -0.636 41.192 42.059 -0.385 0.000 0.890 81 L HN -0.062 nan 8.230 nan 0.000 0.434 82 F N 0.292 120.308 119.950 0.110 0.000 2.317 82 F HA 0.517 5.044 4.527 0.000 0.000 0.266 82 F C 1.835 177.726 175.800 0.151 0.000 0.913 82 F CA -1.123 56.966 58.000 0.147 0.000 1.117 82 F CB -1.213 37.931 39.000 0.240 0.000 1.980 82 F HN -0.097 nan 8.300 nan 0.000 0.600 83 G N 0.729 109.822 108.800 0.488 0.000 2.729 83 G HA2 0.268 4.228 3.960 0.000 0.000 0.275 83 G HA3 0.268 4.228 3.960 0.000 0.000 0.275 83 G C 1.075 176.136 174.900 0.268 0.000 0.677 83 G CA 0.400 45.725 45.100 0.375 0.000 2.102 83 G HN 0.886 nan 8.290 nan 0.000 0.567 84 G N 1.273 110.183 108.800 0.182 0.000 4.033 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.243 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.243 84 G C 0.222 175.161 174.900 0.065 0.000 0.867 84 G CA 1.156 46.313 45.100 0.095 0.000 0.718 84 G HN 0.519 nan 8.290 nan 0.000 1.461 85 D N -1.211 119.214 120.400 0.042 0.000 2.738 85 D HA 0.515 5.155 4.640 0.000 0.000 0.218 85 D C -1.052 175.257 176.300 0.015 0.000 1.345 85 D CA -0.363 53.646 54.000 0.015 0.000 0.943 85 D CB 1.579 42.371 40.800 -0.013 0.000 1.514 85 D HN 0.266 nan 8.370 nan 0.000 0.585 86 K N 2.459 122.866 120.400 0.011 0.000 2.578 86 K HA 0.130 4.450 4.320 0.000 0.000 0.263 86 K C -1.513 175.083 176.600 -0.007 0.000 0.973 86 K CA -0.454 55.840 56.287 0.011 0.000 0.909 86 K CB 1.650 34.168 32.500 0.031 0.000 1.326 86 K HN 0.268 nan 8.250 nan 0.000 0.440 87 E N 5.908 126.097 120.200 -0.018 0.000 1.941 87 E HA 0.246 4.596 4.350 0.000 0.000 0.275 87 E C -2.133 174.455 176.600 -0.022 0.000 1.113 87 E CA -2.083 54.294 56.400 -0.039 0.000 0.878 87 E CB 0.474 30.154 29.700 -0.033 0.000 1.070 87 E HN 0.250 nan 8.360 nan 0.000 0.399 88 P HA -0.130 nan 4.420 nan 0.000 0.263 88 P C -0.823 176.472 177.300 -0.010 0.000 1.162 88 P CA 0.407 63.498 63.100 -0.016 0.000 0.758 88 P CB 0.363 32.044 31.700 -0.031 0.000 0.773 89 N N 2.626 121.329 118.700 0.005 0.000 2.955 89 N HA 0.110 4.850 4.740 0.000 0.000 0.242 89 N C 1.011 176.540 175.510 0.033 0.000 1.123 89 N CA -0.416 52.648 53.050 0.023 0.000 0.949 89 N CB 0.886 39.389 38.487 0.026 0.000 1.214 89 N HN 0.254 nan 8.380 nan 0.000 0.504 90 V N -1.592 118.366 119.914 0.074 0.000 3.573 90 V HA 0.175 4.295 4.120 0.000 0.000 0.270 90 V C 0.279 176.482 176.094 0.181 0.000 1.221 90 V CA 0.287 62.688 62.300 0.170 0.000 1.163 90 V CB -0.750 31.285 31.823 0.353 0.000 0.847 90 V HN 0.136 nan 8.190 nan 0.000 0.468 91 N N 1.652 120.396 118.700 0.073 0.000 2.476 91 N HA 0.494 5.235 4.740 0.000 0.000 0.276 91 N C -2.711 172.655 175.510 -0.240 0.000 1.204 91 N CA -1.557 51.471 53.050 -0.038 0.000 0.974 91 N CB 0.074 38.581 38.487 0.034 0.000 1.204 91 N HN 0.172 nan 8.380 nan 0.000 0.543 92 P HA -0.082 nan 4.420 nan 0.000 0.257 92 P C -0.136 177.104 177.300 -0.100 0.000 1.153 92 P CA 0.493 63.354 63.100 -0.399 0.000 0.762 92 P CB 0.410 31.928 31.700 -0.303 0.000 0.743 93 T N 2.104 116.735 114.554 0.129 0.000 2.976 93 T HA -0.008 4.342 4.350 0.000 0.000 0.257 93 T C 0.896 175.738 174.700 0.238 0.000 1.051 93 T CA 0.919 63.183 62.100 0.273 0.000 1.141 93 T CB 0.041 69.200 68.868 0.485 0.000 0.881 93 T HN 0.624 nan 8.240 nan 0.000 0.461 94 K N -0.214 120.417 120.400 0.385 0.000 2.522 94 K HA 0.523 4.843 4.320 0.000 0.000 0.270 94 K C -2.304 174.471 176.600 0.291 0.000 0.926 94 K CA -0.737 55.673 56.287 0.205 0.000 0.730 94 K CB 0.685 33.240 32.500 0.091 0.000 1.418 94 K HN 0.040 nan 8.250 nan 0.000 0.337 95 L N 0.759 122.076 121.223 0.158 0.000 2.506 95 L HA 0.512 4.852 4.340 0.000 0.000 0.257 95 L C -2.241 174.669 176.870 0.067 0.000 0.964 95 L CA -1.050 53.885 54.840 0.158 0.000 0.836 95 L CB 1.478 43.589 42.059 0.087 0.000 1.384 95 L HN 0.752 nan 8.230 nan 0.000 0.410 96 P HA 0.460 nan 4.420 nan 0.000 0.342 96 P C -1.182 176.222 177.300 0.174 0.000 1.369 96 P CA 0.060 63.228 63.100 0.112 0.000 0.800 96 P CB 0.858 32.605 31.700 0.077 0.000 1.884 97 F N -2.501 117.409 119.950 -0.066 0.000 2.662 97 F HA 0.458 4.985 4.527 0.000 0.000 0.312 97 F C -0.504 175.256 175.800 -0.066 0.000 1.113 97 F CA -0.764 57.190 58.000 -0.077 0.000 0.951 97 F CB 1.544 40.471 39.000 -0.121 0.000 1.344 97 F HN -0.025 nan 8.300 nan 0.000 0.462 98 I N 4.134 124.710 120.570 0.010 0.000 2.428 98 I HA 0.294 4.464 4.170 0.000 0.000 0.279 98 I C -1.074 175.094 176.117 0.086 0.000 1.040 98 I CA -0.480 60.819 61.300 -0.001 0.000 1.171 98 I CB 0.981 38.906 38.000 -0.126 0.000 1.312 98 I HN 0.226 nan 8.210 nan 0.000 0.470 99 I N 6.287 126.907 120.570 0.084 0.000 2.269 99 I HA 0.211 4.381 4.170 0.000 0.000 0.293 99 I C 0.265 176.408 176.117 0.044 0.000 1.106 99 I CA -0.261 61.091 61.300 0.087 0.000 1.248 99 I CB 0.838 38.885 38.000 0.077 0.000 1.444 99 I HN 0.553 nan 8.210 nan 0.000 0.497 100 M N 6.838 126.461 119.600 0.038 0.000 2.156 100 M HA 0.242 4.722 4.480 0.000 0.000 0.345 100 M C -1.152 175.165 176.300 0.029 0.000 1.398 100 M CA -0.082 55.227 55.300 0.015 0.000 1.148 100 M CB 0.280 32.880 32.600 -0.000 0.000 1.663 100 M HN 0.249 nan 8.290 nan 0.000 0.464 101 L N 8.351 129.581 121.223 0.012 0.000 2.321 101 L HA 0.359 4.699 4.340 0.000 0.000 0.272 101 L C -0.728 176.124 176.870 -0.030 0.000 1.050 101 L CA -0.433 54.411 54.840 0.006 0.000 0.893 101 L CB 0.869 42.937 42.059 0.014 0.000 1.272 101 L HN 0.609 nan 8.230 nan 0.000 0.435 102 V N 1.854 121.731 119.914 -0.063 0.000 2.432 102 V HA 0.870 4.990 4.120 0.000 0.000 0.271 102 V C 0.477 176.495 176.094 -0.127 0.000 1.046 102 V CA -0.397 61.833 62.300 -0.117 0.000 0.945 102 V CB 0.764 32.464 31.823 -0.205 0.000 0.992 102 V HN 0.740 nan 8.190 nan 0.000 0.471 103 G N 3.528 112.254 108.800 -0.124 0.000 2.542 103 G HA2 0.617 4.577 3.960 0.000 0.000 0.311 103 G HA3 0.617 4.577 3.960 0.000 0.000 0.311 103 G C -0.085 174.702 174.900 -0.190 0.000 1.298 103 G CA -0.141 44.880 45.100 -0.132 0.000 0.973 103 G HN 1.382 nan 8.290 nan 0.000 0.487 104 V N -0.128 119.635 119.914 -0.252 0.000 4.245 104 V HA 0.210 4.330 4.120 0.000 0.000 0.242 104 V C 1.181 177.091 176.094 -0.306 0.000 0.851 104 V CA 0.230 62.291 62.300 -0.398 0.000 0.871 104 V CB -0.377 30.990 31.823 -0.761 0.000 1.057 104 V HN 0.683 nan 8.190 nan 0.000 0.341 105 Q N 0.818 120.422 119.800 -0.327 0.000 2.651 105 Q HA 0.242 4.582 4.340 0.000 0.000 0.224 105 Q C 0.793 176.727 176.000 -0.111 0.000 1.094 105 Q CA 0.762 56.467 55.803 -0.165 0.000 1.018 105 Q CB 0.389 29.088 28.738 -0.064 0.000 1.292 105 Q HN 1.088 nan 8.270 nan 0.000 0.588 106 G N 0.470 109.232 108.800 -0.062 0.000 2.277 106 G HA2 0.108 4.068 3.960 0.000 0.000 0.379 106 G HA3 0.108 4.068 3.960 0.000 0.000 0.379 106 G C -0.854 174.037 174.900 -0.015 0.000 1.354 106 G CA 0.584 45.661 45.100 -0.038 0.000 1.158 106 G HN 0.874 nan 8.290 nan 0.000 0.629 107 S N -2.448 113.249 115.700 -0.005 0.000 3.634 107 S HA 0.274 4.744 4.470 0.000 0.000 0.830 107 S C 0.982 175.582 174.600 0.000 0.000 0.425 107 S CA 0.888 59.093 58.200 0.008 0.000 1.429 107 S CB -1.308 61.914 63.200 0.037 0.000 0.843 107 S HN 2.754 nan 8.310 nan 0.000 1.111 108 G N 2.218 111.014 108.800 -0.006 0.000 2.396 108 G HA2 -0.445 3.515 3.960 0.000 0.000 0.242 108 G HA3 -0.445 3.515 3.960 0.000 0.000 0.242 108 G C 0.912 175.806 174.900 -0.010 0.000 1.069 108 G CA 1.402 46.498 45.100 -0.008 0.000 0.633 108 G HN 1.248 nan 8.290 nan 0.000 0.517 109 K N 0.446 120.836 120.400 -0.016 0.000 2.097 109 K HA -0.312 4.008 4.320 0.000 0.000 0.217 109 K C 2.446 179.033 176.600 -0.022 0.000 0.806 109 K CA 4.264 60.535 56.287 -0.027 0.000 1.017 109 K CB -1.464 31.017 32.500 -0.032 0.000 0.803 109 K HN 1.055 nan 8.250 nan 0.000 0.628 110 T N -1.513 113.027 114.554 -0.024 0.000 2.634 110 T HA -0.087 4.263 4.350 0.000 0.000 0.243 110 T C 1.747 176.440 174.700 -0.011 0.000 1.121 110 T CA 3.245 65.331 62.100 -0.023 0.000 1.315 110 T CB -1.393 67.457 68.868 -0.030 0.000 0.944 110 T HN 0.747 nan 8.240 nan 0.000 0.402 111 T N 1.237 115.784 114.554 -0.012 0.000 1.696 111 T HA -0.404 3.946 4.350 0.000 0.000 0.110 111 T C 2.059 176.756 174.700 -0.004 0.000 1.926 111 T CA 4.770 66.863 62.100 -0.012 0.000 0.857 111 T CB -2.618 66.239 68.868 -0.017 0.000 0.808 111 T HN 1.378 nan 8.240 nan 0.000 0.389 112 T N 2.041 116.592 114.554 -0.005 0.000 1.861 112 T HA -0.424 3.926 4.350 0.000 0.000 0.138 112 T C 2.212 176.926 174.700 0.023 0.000 1.819 112 T CA 3.894 65.998 62.100 0.006 0.000 0.868 112 T CB -1.859 67.020 68.868 0.018 0.000 0.774 112 T HN 2.053 nan 8.240 nan 0.000 0.416 113 A N 2.829 125.670 122.820 0.036 0.000 1.888 113 A HA -0.176 4.144 4.320 0.000 0.000 0.249 113 A C 2.871 180.501 177.584 0.076 0.000 2.120 113 A CA 4.206 56.276 52.037 0.055 0.000 0.772 113 A CB -2.106 16.914 19.000 0.032 0.000 0.844 113 A HN 1.801 nan 8.150 nan 0.000 0.525 114 G N -0.715 108.118 108.800 0.055 0.000 2.988 114 G HA2 -0.369 3.591 3.960 0.000 0.000 0.204 114 G HA3 -0.369 3.591 3.960 0.000 0.000 0.204 114 G C 1.383 176.380 174.900 0.162 0.000 1.378 114 G CA 1.616 46.762 45.100 0.076 0.000 0.781 114 G HN 0.714 nan 8.290 nan 0.000 0.738 115 K N 0.258 120.715 120.400 0.094 0.000 2.163 115 K HA -0.251 4.069 4.320 0.000 0.000 0.210 115 K C 2.385 179.225 176.600 0.400 0.000 1.048 115 K CA 1.607 58.053 56.287 0.265 0.000 0.928 115 K CB -0.572 31.946 32.500 0.030 0.000 0.716 115 K HN 0.328 nan 8.250 nan 0.000 0.459 116 L N 1.110 122.436 121.223 0.172 0.000 1.933 116 L HA -0.221 4.119 4.340 0.000 0.000 0.220 116 L C 2.305 179.376 176.870 0.335 0.000 1.078 116 L CA 2.390 57.332 54.840 0.169 0.000 0.773 116 L CB -1.235 40.905 42.059 0.135 0.000 0.890 116 L HN 0.165 nan 8.230 nan 0.000 0.434 117 A N -0.932 122.041 122.820 0.254 0.000 1.849 117 A HA -0.328 3.992 4.320 0.000 0.000 0.216 117 A C 2.240 179.940 177.584 0.192 0.000 1.225 117 A CA 2.524 54.687 52.037 0.210 0.000 0.653 117 A CB -1.785 17.294 19.000 0.131 0.000 0.844 117 A HN 0.853 nan 8.150 nan 0.000 0.453 118 Y N 0.098 120.446 120.300 0.080 0.000 2.130 118 Y HA -0.435 4.115 4.550 0.000 0.000 0.245 118 Y C 1.925 177.865 175.900 0.066 0.000 1.287 118 Y CA 3.003 61.138 58.100 0.059 0.000 1.047 118 Y CB -1.366 37.123 38.460 0.048 0.000 0.849 118 Y HN 0.465 nan 8.280 nan 0.000 0.517 119 F N 0.089 119.740 119.950 -0.499 0.000 2.043 119 F HA -0.332 4.195 4.527 0.000 0.000 0.297 119 F C 2.023 177.553 175.800 -0.450 0.000 1.118 119 F CA 2.235 59.822 58.000 -0.689 0.000 1.202 119 F CB -1.576 37.154 39.000 -0.451 0.000 0.965 119 F HN 0.253 nan 8.300 nan 0.000 0.482 120 Y N 0.588 120.298 120.300 -0.983 0.000 2.403 120 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 120 Y C 2.646 178.333 175.900 -0.356 0.000 1.143 120 Y CA 1.594 59.168 58.100 -0.877 0.000 1.257 120 Y CB -0.470 37.679 38.460 -0.518 0.000 0.984 120 Y HN 0.217 nan 8.280 nan 0.000 0.550 121 K N 1.256 121.572 120.400 -0.140 0.000 2.062 121 K HA -0.154 4.166 4.320 0.000 0.000 0.205 121 K C 1.206 177.701 176.600 -0.175 0.000 1.051 121 K CA 1.122 57.350 56.287 -0.097 0.000 0.941 121 K CB -0.115 32.345 32.500 -0.067 0.000 0.719 121 K HN 0.087 nan 8.250 nan 0.000 0.440 122 K N 0.885 121.126 120.400 -0.265 0.000 2.968 122 K HA 0.056 4.376 4.320 0.000 0.000 0.249 122 K C 0.333 176.804 176.600 -0.214 0.000 1.062 122 K CA -0.041 56.106 56.287 -0.232 0.000 1.215 122 K CB 0.291 32.621 32.500 -0.283 0.000 1.097 122 K HN 0.083 nan 8.250 nan 0.000 0.462 123 R N -1.506 118.876 120.500 -0.198 0.000 2.612 123 R HA 0.114 4.454 4.340 0.000 0.000 0.260 123 R C 0.418 176.553 176.300 -0.276 0.000 0.943 123 R CA 0.599 56.643 56.100 -0.093 0.000 1.036 123 R CB 1.113 31.410 30.300 -0.006 0.000 1.520 123 R HN 0.303 nan 8.270 nan 0.000 0.563 124 G N 1.578 110.130 108.800 -0.412 0.000 2.467 124 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 124 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 124 G C -0.796 173.419 174.900 -1.142 0.000 1.127 124 G CA -0.271 44.423 45.100 -0.676 0.000 0.924 124 G HN 0.196 nan 8.290 nan 0.000 0.499 125 Y N -1.132 119.128 120.300 -0.067 0.000 2.553 125 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 125 Y C 0.269 176.143 175.900 -0.044 0.000 1.019 125 Y CA -1.547 56.519 58.100 -0.057 0.000 1.032 125 Y CB 1.361 39.772 38.460 -0.081 0.000 1.284 125 Y HN -0.028 nan 8.280 nan 0.000 0.466 126 K N 2.978 123.460 120.400 0.137 0.000 2.166 126 K HA 0.180 4.500 4.320 0.000 0.000 0.273 126 K C 0.608 177.247 176.600 0.065 0.000 1.095 126 K CA -0.062 56.274 56.287 0.082 0.000 0.985 126 K CB -0.758 31.793 32.500 0.085 0.000 1.172 126 K HN 0.633 nan 8.250 nan 0.000 0.401 127 V N 0.344 120.281 119.914 0.039 0.000 3.254 127 V HA 0.485 4.605 4.120 0.000 0.000 0.163 127 V C 0.801 176.855 176.094 -0.066 0.000 0.803 127 V CA 0.179 62.475 62.300 -0.008 0.000 1.254 127 V CB -1.069 30.757 31.823 0.005 0.000 0.935 127 V HN 0.812 nan 8.190 nan 0.000 0.363 128 G N -0.565 108.159 108.800 -0.128 0.000 2.760 128 G HA2 0.408 4.368 3.960 0.000 0.000 0.540 128 G HA3 0.408 4.368 3.960 0.000 0.000 0.540 128 G C -1.636 173.015 174.900 -0.415 0.000 1.476 128 G CA -0.358 44.537 45.100 -0.340 0.000 0.949 128 G HN 0.976 nan 8.290 nan 0.000 0.633 129 L N 0.842 121.874 121.223 -0.318 0.000 2.303 129 L HA 0.971 5.311 4.340 0.000 0.000 0.256 129 L C 0.097 176.907 176.870 -0.100 0.000 1.034 129 L CA -1.373 53.353 54.840 -0.190 0.000 0.832 129 L CB 2.249 44.273 42.059 -0.058 0.000 1.403 129 L HN 0.642 nan 8.230 nan 0.000 0.419 130 V N -0.184 119.705 119.914 -0.042 0.000 2.891 130 V HA 0.641 4.761 4.120 0.000 0.000 0.304 130 V C -0.441 175.622 176.094 -0.052 0.000 1.171 130 V CA -1.017 61.293 62.300 0.016 0.000 0.943 130 V CB 1.988 33.871 31.823 0.101 0.000 1.037 130 V HN 0.853 nan 8.190 nan 0.000 0.427 131 A N 3.016 125.769 122.820 -0.112 0.000 2.655 131 A HA 0.585 4.905 4.320 0.000 0.000 0.297 131 A C 0.885 178.361 177.584 -0.180 0.000 1.461 131 A CA 0.525 52.433 52.037 -0.215 0.000 1.146 131 A CB -0.235 18.487 19.000 -0.463 0.000 1.108 131 A HN 1.504 nan 8.150 nan 0.000 0.550 132 A N 3.331 126.086 122.820 -0.109 0.000 3.258 132 A HA 0.478 4.798 4.320 0.000 0.000 0.275 132 A C -0.183 177.374 177.584 -0.046 0.000 1.452 132 A CA -0.281 51.717 52.037 -0.064 0.000 1.120 132 A CB -0.081 18.903 19.000 -0.027 0.000 1.107 132 A HN 0.663 nan 8.150 nan 0.000 0.651 133 D N 0.429 120.779 120.400 -0.084 0.000 2.861 133 D HA 0.306 4.946 4.640 0.000 0.000 0.216 133 D C -1.012 175.248 176.300 -0.066 0.000 1.323 133 D CA -0.110 53.885 54.000 -0.008 0.000 0.917 133 D CB 2.170 42.964 40.800 -0.009 0.000 1.582 133 D HN 0.303 nan 8.370 nan 0.000 0.576 134 V N 0.793 120.662 119.914 -0.075 0.000 2.384 134 V HA 0.465 4.585 4.120 0.000 0.000 0.257 134 V C -0.832 175.008 176.094 -0.424 0.000 0.969 134 V CA -0.291 61.871 62.300 -0.231 0.000 0.910 134 V CB -0.315 31.338 31.823 -0.282 0.000 1.150 134 V HN 0.570 nan 8.190 nan 0.000 0.481 135 Y N 0.762 121.032 120.300 -0.051 0.000 2.855 135 Y HA 0.442 4.992 4.550 0.000 0.000 0.251 135 Y C 1.215 177.096 175.900 -0.032 0.000 1.152 135 Y CA -0.574 57.502 58.100 -0.039 0.000 1.201 135 Y CB 0.497 38.930 38.460 -0.044 0.000 1.392 135 Y HN 0.372 nan 8.280 nan 0.000 0.470 136 R N 3.053 123.650 120.500 0.160 0.000 2.346 136 R HA 0.278 4.618 4.340 0.000 0.000 0.311 136 R C -1.910 174.409 176.300 0.032 0.000 0.983 136 R CA -1.681 54.462 56.100 0.072 0.000 0.880 136 R CB 0.851 31.180 30.300 0.048 0.000 1.100 136 R HN 0.015 nan 8.270 nan 0.000 0.453 137 P HA -0.290 nan 4.420 nan 0.000 0.230 137 P C 0.246 177.568 177.300 0.037 0.000 0.853 137 P CA 1.186 64.309 63.100 0.039 0.000 1.096 137 P CB -0.317 31.406 31.700 0.040 0.000 0.677 138 A N -0.168 122.677 122.820 0.042 0.000 2.009 138 A HA 0.060 4.380 4.320 0.000 0.000 0.208 138 A C 1.682 179.264 177.584 -0.003 0.000 1.647 138 A CA 1.107 53.175 52.037 0.052 0.000 1.850 138 A CB -1.563 17.459 19.000 0.037 0.000 0.651 138 A HN 0.534 nan 8.150 nan 0.000 0.688 139 A N 0.681 123.431 122.820 -0.117 0.000 2.848 139 A HA 0.079 4.399 4.320 0.000 0.000 0.181 139 A C 1.543 178.962 177.584 -0.276 0.000 1.005 139 A CA 1.624 53.426 52.037 -0.391 0.000 1.013 139 A CB -1.298 17.103 19.000 -0.998 0.000 0.808 139 A HN 0.852 nan 8.150 nan 0.000 0.570 140 Y N 0.728 121.016 120.300 -0.020 0.000 1.827 140 Y HA -0.251 4.299 4.550 -0.000 0.000 0.201 140 Y C 1.574 177.473 175.900 -0.003 0.000 0.995 140 Y CA 0.881 58.973 58.100 -0.013 0.000 0.948 140 Y CB -2.010 36.439 38.460 -0.017 0.000 0.858 140 Y HN 0.695 nan 8.280 nan 0.000 0.559 141 D N -0.386 120.224 120.400 0.351 0.000 3.897 141 D HA -0.450 4.190 4.640 0.000 0.000 0.255 141 D C 1.847 178.206 176.300 0.098 0.000 0.707 141 D CA 2.033 56.136 54.000 0.173 0.000 0.793 141 D CB -1.201 39.701 40.800 0.170 0.000 0.354 141 D HN 0.567 nan 8.370 nan 0.000 0.267 142 Q N 0.269 120.108 119.800 0.064 0.000 2.208 142 Q HA -0.373 3.967 4.340 0.000 0.000 0.219 142 Q C 2.174 178.193 176.000 0.033 0.000 1.027 142 Q CA 3.056 58.881 55.803 0.036 0.000 0.925 142 Q CB -0.383 28.368 28.738 0.021 0.000 1.006 142 Q HN 0.643 nan 8.270 nan 0.000 0.415 143 L N 0.033 121.277 121.223 0.035 0.000 1.961 143 L HA -0.127 4.213 4.340 0.000 0.000 0.209 143 L C 2.728 179.630 176.870 0.053 0.000 1.075 143 L CA 2.303 57.161 54.840 0.030 0.000 0.749 143 L CB -1.681 40.386 42.059 0.013 0.000 0.890 143 L HN 0.473 nan 8.230 nan 0.000 0.433 144 L N -0.618 120.658 121.223 0.087 0.000 2.272 144 L HA -0.440 3.900 4.340 0.000 0.000 0.233 144 L C 2.363 179.274 176.870 0.068 0.000 1.125 144 L CA 2.431 57.330 54.840 0.100 0.000 0.851 144 L CB -1.245 40.886 42.059 0.120 0.000 0.933 144 L HN 0.644 nan 8.230 nan 0.000 0.452 145 Q N 0.503 120.334 119.800 0.053 0.000 1.131 145 Q HA -0.294 4.046 4.340 0.000 0.000 0.728 145 Q C 2.184 178.206 176.000 0.037 0.000 0.949 145 Q CA 2.609 58.434 55.803 0.037 0.000 0.850 145 Q CB -1.236 27.518 28.738 0.025 0.000 0.916 145 Q HN 0.818 nan 8.270 nan 0.000 0.288 146 L N -0.881 120.358 121.223 0.027 0.000 2.244 146 L HA -0.356 3.984 4.340 0.000 0.000 0.239 146 L C 2.244 179.141 176.870 0.046 0.000 1.131 146 L CA 2.454 57.310 54.840 0.027 0.000 0.854 146 L CB -2.290 39.780 42.059 0.019 0.000 0.951 146 L HN 0.552 nan 8.230 nan 0.000 0.449 147 G N 1.463 110.295 108.800 0.054 0.000 2.816 147 G HA2 -0.467 3.493 3.960 0.000 0.000 0.229 147 G HA3 -0.467 3.493 3.960 0.000 0.000 0.229 147 G C 1.331 176.269 174.900 0.063 0.000 1.158 147 G CA 2.043 47.182 45.100 0.065 0.000 0.761 147 G HN 0.805 nan 8.290 nan 0.000 0.636 148 N N 0.082 118.816 118.700 0.056 0.000 2.197 148 N HA -0.081 4.659 4.740 0.000 0.000 0.184 148 N C 1.972 177.509 175.510 0.044 0.000 1.030 148 N CA 1.389 54.469 53.050 0.050 0.000 0.851 148 N CB -0.899 37.614 38.487 0.044 0.000 1.003 148 N HN 0.415 nan 8.380 nan 0.000 0.430 149 Q N 1.354 121.177 119.800 0.039 0.000 2.632 149 Q HA -0.086 4.254 4.340 0.000 0.000 0.220 149 Q C 1.380 177.404 176.000 0.041 0.000 0.980 149 Q CA 0.732 56.554 55.803 0.032 0.000 0.934 149 Q CB -0.297 28.455 28.738 0.023 0.000 0.979 149 Q HN 0.830 nan 8.270 nan 0.000 0.557 150 I N -6.325 114.279 120.570 0.056 0.000 4.670 150 I HA 0.408 4.578 4.170 0.000 0.000 0.339 150 I C 0.846 177.006 176.117 0.073 0.000 1.310 150 I CA 0.387 61.736 61.300 0.082 0.000 1.288 150 I CB 0.800 38.870 38.000 0.116 0.000 1.427 150 I HN 0.008 nan 8.210 nan 0.000 0.494 151 G N 2.120 110.954 108.800 0.056 0.000 2.204 151 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 151 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 151 G C -0.287 174.643 174.900 0.050 0.000 1.062 151 G CA 0.148 45.276 45.100 0.046 0.000 0.798 151 G HN 0.429 nan 8.290 nan 0.000 0.496 152 V N 1.059 121.009 119.914 0.059 0.000 2.445 152 V HA 0.338 4.458 4.120 0.000 0.000 0.283 152 V C 0.644 176.781 176.094 0.072 0.000 1.014 152 V CA -0.477 61.860 62.300 0.062 0.000 0.852 152 V CB 1.472 33.333 31.823 0.063 0.000 1.021 152 V HN 0.641 nan 8.190 nan 0.000 0.435 153 Q N 2.687 122.537 119.800 0.083 0.000 2.700 153 Q HA 0.426 4.766 4.340 0.000 0.000 0.232 153 Q C -0.739 175.337 176.000 0.125 0.000 1.110 153 Q CA 0.408 56.277 55.803 0.110 0.000 1.026 153 Q CB 1.151 29.966 28.738 0.129 0.000 1.311 153 Q HN 0.553 nan 8.270 nan 0.000 0.583 154 V N -0.036 119.983 119.914 0.176 0.000 3.076 154 V HA 0.522 4.642 4.120 0.000 0.000 0.311 154 V C -1.753 174.559 176.094 0.363 0.000 1.461 154 V CA -0.788 61.633 62.300 0.202 0.000 1.029 154 V CB 1.816 33.718 31.823 0.132 0.000 1.061 154 V HN 0.862 nan 8.190 nan 0.000 0.474 155 Y N -0.772 119.649 120.300 0.203 0.000 2.573 155 Y HA 0.746 5.296 4.550 0.000 0.000 0.328 155 Y C -0.505 175.534 175.900 0.233 0.000 1.170 155 Y CA 0.143 58.379 58.100 0.227 0.000 1.078 155 Y CB 1.425 40.061 38.460 0.293 0.000 1.341 155 Y HN 1.082 nan 8.280 nan 0.000 0.459 156 G N 2.672 111.109 108.800 -0.605 0.000 2.650 156 G HA2 0.496 4.456 3.960 0.000 0.000 0.310 156 G HA3 0.496 4.456 3.960 0.000 0.000 0.310 156 G C -1.920 172.827 174.900 -0.254 0.000 1.270 156 G CA -0.916 43.914 45.100 -0.449 0.000 0.810 156 G HN 0.620 nan 8.290 nan 0.000 0.493 157 E N 0.521 120.810 120.200 0.149 0.000 2.432 157 E HA 0.477 4.827 4.350 0.000 0.000 0.272 157 E C -2.665 174.013 176.600 0.130 0.000 0.937 157 E CA -1.612 54.829 56.400 0.068 0.000 0.812 157 E CB 2.412 32.129 29.700 0.029 0.000 1.377 157 E HN 0.175 nan 8.360 nan 0.000 0.399 158 P HA -0.179 nan 4.420 nan 0.000 0.264 158 P C -0.178 177.141 177.300 0.031 0.000 1.156 158 P CA 0.614 63.603 63.100 -0.185 0.000 0.756 158 P CB 0.408 31.978 31.700 -0.216 0.000 0.764 159 N N 2.066 120.822 118.700 0.093 0.000 1.276 159 N HA -0.377 4.363 4.740 0.000 0.000 0.137 159 N C 0.247 175.794 175.510 0.063 0.000 0.642 159 N CA 1.707 54.794 53.050 0.063 0.000 0.986 159 N CB -1.644 36.852 38.487 0.015 0.000 1.277 159 N HN 0.883 nan 8.380 nan 0.000 0.495 160 N N 2.024 120.734 118.700 0.018 0.000 2.536 160 N HA -0.256 4.484 4.740 0.000 0.000 0.299 160 N C -1.279 174.209 175.510 -0.037 0.000 1.309 160 N CA 0.479 53.529 53.050 -0.001 0.000 0.696 160 N CB -0.465 38.034 38.487 0.020 0.000 0.965 160 N HN 0.361 nan 8.380 nan 0.000 0.530 161 Q N 2.407 122.161 119.800 -0.077 0.000 2.465 161 Q HA 0.265 4.605 4.340 0.000 0.000 0.237 161 Q C -0.718 175.189 176.000 -0.155 0.000 1.051 161 Q CA -0.428 55.281 55.803 -0.157 0.000 0.874 161 Q CB 0.885 29.512 28.738 -0.185 0.000 1.207 161 Q HN 0.469 nan 8.270 nan 0.000 0.508 162 N N 3.224 121.836 118.700 -0.148 0.000 4.647 162 N HA 0.045 4.785 4.740 0.000 0.000 0.168 162 N C -2.803 172.665 175.510 -0.069 0.000 1.199 162 N CA -0.590 52.398 53.050 -0.104 0.000 0.960 162 N CB 1.314 39.766 38.487 -0.059 0.000 1.638 162 N HN 0.213 nan 8.380 nan 0.000 0.911 163 P HA 0.150 nan 4.420 nan 0.000 0.309 163 P C 1.392 178.692 177.300 0.000 0.000 1.423 163 P CA 0.263 63.350 63.100 -0.021 0.000 0.814 163 P CB 0.857 32.562 31.700 0.009 0.000 1.900 164 I N -1.791 118.788 120.570 0.016 0.000 4.899 164 I HA -0.501 3.669 4.170 0.000 0.000 0.039 164 I C 2.234 178.370 176.117 0.031 0.000 0.635 164 I CA 2.216 63.530 61.300 0.023 0.000 0.249 164 I CB -2.157 35.854 38.000 0.019 0.000 0.341 164 I HN 0.355 nan 8.210 nan 0.000 0.151 165 E N 0.602 120.819 120.200 0.027 0.000 2.144 165 E HA -0.363 3.987 4.350 0.000 0.000 0.243 165 E C 1.815 178.454 176.600 0.065 0.000 1.043 165 E CA 2.489 58.912 56.400 0.038 0.000 0.952 165 E CB -0.438 29.280 29.700 0.031 0.000 0.849 165 E HN 0.598 nan 8.360 nan 0.000 0.522 166 I N 1.187 121.795 120.570 0.063 0.000 2.178 166 I HA -0.405 3.765 4.170 0.000 0.000 0.243 166 I C 2.141 178.337 176.117 0.132 0.000 1.019 166 I CA 2.290 63.643 61.300 0.088 0.000 1.294 166 I CB -0.706 37.297 38.000 0.005 0.000 0.996 166 I HN 0.308 nan 8.210 nan 0.000 0.415 167 A N 0.017 122.887 122.820 0.083 0.000 1.836 167 A HA -0.336 3.984 4.320 0.000 0.000 0.215 167 A C 2.319 179.986 177.584 0.138 0.000 1.214 167 A CA 2.694 54.792 52.037 0.101 0.000 0.636 167 A CB -1.215 17.818 19.000 0.055 0.000 0.847 167 A HN 0.495 nan 8.150 nan 0.000 0.451 168 K N 0.129 120.582 120.400 0.089 0.000 2.044 168 K HA -0.267 4.053 4.320 0.000 0.000 0.224 168 K C 1.832 178.489 176.600 0.094 0.000 1.056 168 K CA 2.550 58.881 56.287 0.073 0.000 0.962 168 K CB -0.574 31.953 32.500 0.045 0.000 0.730 168 K HN 0.556 nan 8.250 nan 0.000 0.453 169 K N -0.716 119.749 120.400 0.109 0.000 1.977 169 K HA -0.220 4.100 4.320 0.000 0.000 0.231 169 K C 1.983 178.656 176.600 0.122 0.000 1.040 169 K CA 1.857 58.212 56.287 0.113 0.000 1.029 169 K CB -1.229 31.400 32.500 0.215 0.000 0.737 169 K HN 0.428 nan 8.250 nan 0.000 0.446 170 G N 1.147 110.183 108.800 0.393 0.000 3.025 170 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 170 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 170 G C 1.284 176.366 174.900 0.303 0.000 1.229 170 G CA 2.556 47.961 45.100 0.509 0.000 0.764 170 G HN 0.244 nan 8.290 nan 0.000 0.857 171 V N 1.253 121.549 119.914 0.636 0.000 2.347 171 V HA -0.437 3.683 4.120 0.000 0.000 0.182 171 V C 2.245 178.484 176.094 0.241 0.000 0.868 171 V CA 3.035 65.611 62.300 0.460 0.000 1.462 171 V CB -1.369 30.569 31.823 0.192 0.000 0.879 171 V HN 0.648 nan 8.190 nan 0.000 0.489 172 D N -0.192 120.243 120.400 0.059 0.000 2.346 172 D HA -0.194 4.446 4.640 0.000 0.000 0.202 172 D C 1.646 177.840 176.300 -0.177 0.000 1.007 172 D CA 1.897 55.876 54.000 -0.036 0.000 0.923 172 D CB -0.360 40.414 40.800 -0.044 0.000 0.891 172 D HN 0.461 nan 8.370 nan 0.000 0.460 173 I N 0.911 121.217 120.570 -0.440 0.000 2.043 173 I HA -0.275 3.895 4.170 0.000 0.000 0.223 173 I C 2.371 178.141 176.117 -0.579 0.000 1.026 173 I CA 0.786 61.649 61.300 -0.727 0.000 1.326 173 I CB -1.654 35.489 38.000 -1.428 0.000 1.060 173 I HN -0.051 nan 8.210 nan 0.000 0.386 174 F N 0.715 120.651 119.950 -0.023 0.000 2.082 174 F HA -0.276 4.251 4.527 0.000 0.000 0.298 174 F C 2.555 178.352 175.800 -0.004 0.000 1.091 174 F CA 1.530 59.528 58.000 -0.004 0.000 1.230 174 F CB -2.035 36.977 39.000 0.020 0.000 0.983 174 F HN -0.042 nan 8.300 nan 0.000 0.485 175 V N 0.739 120.740 119.914 0.145 0.000 2.231 175 V HA -0.382 3.738 4.120 0.000 0.000 0.248 175 V C 2.506 178.606 176.094 0.009 0.000 1.054 175 V CA 2.512 64.861 62.300 0.081 0.000 1.015 175 V CB -0.989 30.870 31.823 0.061 0.000 0.638 175 V HN 0.369 nan 8.190 nan 0.000 0.444 176 K N 1.984 122.352 120.400 -0.054 0.000 2.113 176 K HA -0.217 4.103 4.320 0.000 0.000 0.208 176 K C 1.454 178.029 176.600 -0.042 0.000 1.047 176 K CA 2.261 58.511 56.287 -0.062 0.000 0.928 176 K CB -0.694 31.741 32.500 -0.108 0.000 0.716 176 K HN 0.632 nan 8.250 nan 0.000 0.446 177 N N 1.212 119.889 118.700 -0.037 0.000 2.412 177 N HA -0.025 4.715 4.740 0.000 0.000 0.184 177 N C -0.577 174.950 175.510 0.028 0.000 1.101 177 N CA 0.602 53.647 53.050 -0.007 0.000 0.881 177 N CB 0.121 38.606 38.487 -0.003 0.000 0.969 177 N HN 0.283 nan 8.380 nan 0.000 0.459 178 K N -0.450 119.974 120.400 0.040 0.000 3.162 178 K HA -0.163 4.157 4.320 0.000 0.000 0.268 178 K C -0.355 176.291 176.600 0.076 0.000 1.062 178 K CA 0.311 56.630 56.287 0.052 0.000 0.769 178 K CB -1.459 31.061 32.500 0.032 0.000 1.274 178 K HN 0.074 nan 8.250 nan 0.000 0.478 179 M N 0.439 120.108 119.600 0.115 0.000 1.801 179 M HA 0.104 4.584 4.480 0.000 0.000 0.198 179 M C 1.474 177.835 176.300 0.102 0.000 1.248 179 M CA 0.483 55.853 55.300 0.117 0.000 0.893 179 M CB 0.317 33.011 32.600 0.158 0.000 1.199 179 M HN 0.119 nan 8.290 nan 0.000 0.482 180 D N -0.990 119.466 120.400 0.093 0.000 2.597 180 D HA 0.310 4.950 4.640 0.000 0.000 0.261 180 D C -0.408 175.916 176.300 0.040 0.000 1.023 180 D CA 0.738 54.787 54.000 0.081 0.000 0.927 180 D CB 0.507 41.386 40.800 0.130 0.000 1.168 180 D HN 0.210 nan 8.370 nan 0.000 0.491 181 I N 0.864 121.435 120.570 0.002 0.000 2.571 181 I HA 0.249 4.419 4.170 0.000 0.000 0.289 181 I C -1.167 174.904 176.117 -0.076 0.000 1.115 181 I CA -0.557 60.714 61.300 -0.049 0.000 1.045 181 I CB 2.461 40.343 38.000 -0.198 0.000 1.238 181 I HN -0.273 nan 8.210 nan 0.000 0.424 182 I N 6.924 127.458 120.570 -0.059 0.000 2.460 182 I HA 0.546 4.716 4.170 0.000 0.000 0.298 182 I C -0.682 175.392 176.117 -0.072 0.000 0.989 182 I CA -0.455 60.765 61.300 -0.133 0.000 1.173 182 I CB 1.501 39.407 38.000 -0.156 0.000 1.338 182 I HN 0.237 nan 8.210 nan 0.000 0.456 183 I N 6.215 126.730 120.570 -0.092 0.000 2.498 183 I HA 0.589 4.759 4.170 0.000 0.000 0.290 183 I C -0.913 175.178 176.117 -0.043 0.000 1.032 183 I CA -0.671 60.611 61.300 -0.029 0.000 1.073 183 I CB 1.956 39.958 38.000 0.003 0.000 1.251 183 I HN 0.107 nan 8.210 nan 0.000 0.426 184 V N 3.076 122.981 119.914 -0.016 0.000 2.555 184 V HA 0.324 4.444 4.120 0.000 0.000 0.283 184 V C -0.843 175.244 176.094 -0.012 0.000 1.020 184 V CA -0.677 61.612 62.300 -0.019 0.000 0.883 184 V CB 1.424 33.239 31.823 -0.012 0.000 1.030 184 V HN 0.765 nan 8.190 nan 0.000 0.448 185 D N 2.917 123.305 120.400 -0.020 0.000 2.389 185 D HA 0.534 5.174 4.640 0.000 0.000 0.247 185 D C 0.080 176.363 176.300 -0.029 0.000 1.128 185 D CA 0.786 54.773 54.000 -0.023 0.000 0.884 185 D CB 1.670 42.454 40.800 -0.027 0.000 1.194 185 D HN 0.711 nan 8.370 nan 0.000 0.441 186 T N 1.134 115.672 114.554 -0.027 0.000 2.778 186 T HA 0.831 5.181 4.350 0.000 0.000 0.293 186 T C -1.504 173.174 174.700 -0.037 0.000 1.144 186 T CA 0.206 62.297 62.100 -0.015 0.000 1.010 186 T CB 0.960 69.826 68.868 -0.003 0.000 1.325 186 T HN 0.745 nan 8.240 nan 0.000 0.515 187 A N -0.314 122.492 122.820 -0.022 0.000 2.526 187 A HA 0.843 5.163 4.320 0.000 0.000 0.306 187 A C -0.472 177.000 177.584 -0.187 0.000 1.088 187 A CA -0.178 51.790 52.037 -0.115 0.000 0.600 187 A CB 0.359 19.271 19.000 -0.147 0.000 1.423 187 A HN 1.758 nan 8.150 nan 0.000 0.582 188 G N -1.300 107.211 108.800 -0.481 0.000 2.632 188 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 188 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 188 G C 0.270 174.632 174.900 -0.896 0.000 1.465 188 G CA 0.483 45.023 45.100 -0.932 0.000 0.824 188 G HN 1.278 nan 8.290 nan 0.000 0.509 189 R N -0.553 119.332 120.500 -1.025 0.000 2.288 189 R HA -0.255 4.085 4.340 0.000 0.000 0.239 189 R C -0.007 176.167 176.300 -0.210 0.000 1.109 189 R CA 2.050 57.883 56.100 -0.444 0.000 0.896 189 R CB -0.491 29.677 30.300 -0.219 0.000 0.967 189 R HN 0.514 nan 8.270 nan 0.000 0.420 190 H N -1.465 117.497 119.070 -0.180 0.000 2.481 190 H HA 0.390 4.946 4.556 0.000 0.000 0.333 190 H C 0.221 175.462 175.328 -0.145 0.000 1.066 190 H CA -0.146 55.829 56.048 -0.121 0.000 1.209 190 H CB 1.792 31.516 29.762 -0.063 0.000 1.445 190 H HN 0.491 nan 8.280 nan 0.000 0.488 191 G N 1.920 110.690 108.800 -0.049 0.000 2.727 191 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 191 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 191 G C -0.598 174.222 174.900 -0.134 0.000 2.076 191 G CA -0.246 44.748 45.100 -0.175 0.000 0.744 191 G HN 0.467 nan 8.290 nan 0.000 0.775 192 Y N 1.930 122.198 120.300 -0.053 0.000 2.954 192 Y HA 0.215 4.765 4.550 0.000 0.000 0.351 192 Y C 1.798 177.660 175.900 -0.062 0.000 1.282 192 Y CA 1.507 59.578 58.100 -0.048 0.000 1.614 192 Y CB -0.138 38.295 38.460 -0.044 0.000 1.183 192 Y HN 0.889 nan 8.280 nan 0.000 0.566 193 G N 2.767 111.639 108.800 0.121 0.000 3.329 193 G HA2 -0.393 3.567 3.960 0.000 0.000 0.220 193 G HA3 -0.393 3.567 3.960 0.000 0.000 0.220 193 G C 0.911 175.817 174.900 0.009 0.000 1.358 193 G CA 0.426 45.555 45.100 0.047 0.000 0.856 193 G HN 0.593 nan 8.290 nan 0.000 0.551 194 E N 2.394 122.579 120.200 -0.025 0.000 2.416 194 E HA 0.311 4.661 4.350 0.000 0.000 0.189 194 E C 1.867 178.457 176.600 -0.016 0.000 1.091 194 E CA 0.673 57.057 56.400 -0.026 0.000 0.889 194 E CB -0.120 29.545 29.700 -0.059 0.000 1.015 194 E HN 0.867 nan 8.360 nan 0.000 0.479 195 E N 0.616 120.807 120.200 -0.014 0.000 2.048 195 E HA -0.306 4.044 4.350 0.000 0.000 0.202 195 E C 1.415 178.001 176.600 -0.024 0.000 1.021 195 E CA 1.903 58.283 56.400 -0.032 0.000 0.825 195 E CB -1.019 28.687 29.700 0.010 0.000 0.756 195 E HN 0.158 nan 8.360 nan 0.000 0.454 196 T N 1.430 115.984 114.554 -0.000 0.000 2.731 196 T HA -0.263 4.087 4.350 0.000 0.000 0.263 196 T C 1.589 176.288 174.700 -0.002 0.000 1.033 196 T CA 2.200 64.303 62.100 0.005 0.000 1.160 196 T CB -0.320 68.555 68.868 0.012 0.000 0.849 196 T HN 0.151 nan 8.240 nan 0.000 0.469 197 K N 0.687 121.085 120.400 -0.002 0.000 2.098 197 K HA 0.257 4.577 4.320 0.000 0.000 0.203 197 K C 2.245 178.827 176.600 -0.030 0.000 1.051 197 K CA 0.348 56.634 56.287 -0.001 0.000 0.957 197 K CB -1.059 31.457 32.500 0.028 0.000 0.738 197 K HN 0.282 nan 8.250 nan 0.000 0.447 198 L N 2.300 123.488 121.223 -0.059 0.000 1.941 198 L HA -0.244 4.096 4.340 0.000 0.000 0.224 198 L C 2.287 179.102 176.870 -0.092 0.000 1.081 198 L CA 1.753 56.530 54.840 -0.106 0.000 0.784 198 L CB -1.064 40.905 42.059 -0.150 0.000 0.894 198 L HN 0.182 nan 8.230 nan 0.000 0.436 199 L N -1.737 119.430 121.223 -0.092 0.000 2.021 199 L HA -0.273 4.067 4.340 0.000 0.000 0.215 199 L C 2.455 179.297 176.870 -0.046 0.000 1.074 199 L CA 2.206 56.994 54.840 -0.087 0.000 0.760 199 L CB -1.641 40.383 42.059 -0.059 0.000 0.889 199 L HN 0.533 nan 8.230 nan 0.000 0.433 200 E N 0.598 120.781 120.200 -0.027 0.000 2.169 200 E HA -0.319 4.031 4.350 0.000 0.000 0.202 200 E C 1.967 178.566 176.600 -0.003 0.000 1.016 200 E CA 2.157 58.551 56.400 -0.009 0.000 0.817 200 E CB -0.059 29.640 29.700 -0.002 0.000 0.736 200 E HN 0.748 nan 8.360 nan 0.000 0.462 201 E N 0.311 120.503 120.200 -0.012 0.000 2.008 201 E HA -0.176 4.174 4.350 0.000 0.000 0.191 201 E C 2.195 178.802 176.600 0.011 0.000 0.986 201 E CA 1.085 57.489 56.400 0.006 0.000 0.807 201 E CB -0.359 29.338 29.700 -0.004 0.000 0.766 201 E HN 0.326 nan 8.360 nan 0.000 0.450 202 M N 1.887 121.478 119.600 -0.014 0.000 2.252 202 M HA -0.282 4.198 4.480 0.000 0.000 0.257 202 M C 1.920 178.253 176.300 0.054 0.000 1.077 202 M CA 1.523 56.825 55.300 0.004 0.000 1.066 202 M CB -0.242 32.322 32.600 -0.059 0.000 1.380 202 M HN -0.013 nan 8.290 nan 0.000 0.412 203 K N 0.620 121.035 120.400 0.026 0.000 1.974 203 K HA -0.248 4.072 4.320 0.000 0.000 0.231 203 K C 1.605 178.254 176.600 0.082 0.000 1.035 203 K CA 2.606 58.913 56.287 0.032 0.000 1.044 203 K CB -0.410 32.099 32.500 0.014 0.000 0.738 203 K HN 0.464 nan 8.250 nan 0.000 0.447 204 E N 0.294 120.532 120.200 0.062 0.000 2.063 204 E HA -0.323 4.027 4.350 0.000 0.000 0.221 204 E C 2.134 178.789 176.600 0.092 0.000 1.052 204 E CA 2.472 58.913 56.400 0.069 0.000 0.891 204 E CB -0.376 29.353 29.700 0.048 0.000 0.792 204 E HN 0.392 nan 8.360 nan 0.000 0.482 205 M N -0.415 119.229 119.600 0.074 0.000 2.622 205 M HA -0.352 4.128 4.480 0.000 0.000 0.257 205 M C 2.324 178.680 176.300 0.094 0.000 1.047 205 M CA 2.418 57.759 55.300 0.068 0.000 1.054 205 M CB -1.034 31.600 32.600 0.057 0.000 1.295 205 M HN 0.242 nan 8.290 nan 0.000 0.462 206 Y N 0.953 121.252 120.300 -0.001 0.000 2.090 206 Y HA -0.147 4.403 4.550 -0.000 0.000 0.274 206 Y C 1.379 177.285 175.900 0.010 0.000 1.110 206 Y CA 1.547 59.651 58.100 0.006 0.000 1.092 206 Y CB -0.461 38.005 38.460 0.010 0.000 0.992 206 Y HN 0.158 nan 8.280 nan 0.000 0.479 207 D N 0.624 121.345 120.400 0.535 0.000 2.541 207 D HA 0.106 4.746 4.640 0.000 0.000 0.231 207 D C 0.518 176.908 176.300 0.148 0.000 1.163 207 D CA 0.995 55.202 54.000 0.344 0.000 1.077 207 D CB -0.253 40.675 40.800 0.213 0.000 1.110 207 D HN 0.411 nan 8.370 nan 0.000 0.499 208 V N 0.546 120.513 119.914 0.089 0.000 3.160 208 V HA -0.020 4.100 4.120 0.000 0.000 0.235 208 V C 1.512 177.611 176.094 0.009 0.000 1.736 208 V CA -0.305 62.021 62.300 0.044 0.000 0.970 208 V CB -0.461 31.387 31.823 0.043 0.000 0.981 208 V HN 0.328 nan 8.190 nan 0.000 0.415 209 L N 0.437 121.646 121.223 -0.024 0.000 2.116 209 L HA 0.386 4.726 4.340 0.000 0.000 0.200 209 L C 0.560 177.364 176.870 -0.109 0.000 1.084 209 L CA 1.959 56.759 54.840 -0.066 0.000 0.766 209 L CB 0.110 42.111 42.059 -0.097 0.000 0.930 209 L HN 0.521 nan 8.230 nan 0.000 0.453 210 K N -0.362 119.910 120.400 -0.214 0.000 3.204 210 K HA -0.021 4.299 4.320 0.000 0.000 0.263 210 K C -2.472 173.928 176.600 -0.334 0.000 1.214 210 K CA 0.289 56.428 56.287 -0.248 0.000 0.793 210 K CB -2.755 29.683 32.500 -0.103 0.000 1.372 210 K HN 0.357 nan 8.250 nan 0.000 0.496 211 P HA 0.179 nan 4.420 nan 0.000 0.275 211 P C 0.085 177.209 177.300 -0.294 0.000 1.228 211 P CA 0.044 62.911 63.100 -0.389 0.000 0.786 211 P CB 0.885 32.343 31.700 -0.404 0.000 0.927 212 D N 0.154 120.433 120.400 -0.202 0.000 2.320 212 D HA -0.004 4.636 4.640 0.000 0.000 0.228 212 D C 0.245 176.599 176.300 0.090 0.000 0.978 212 D CA 1.212 55.133 54.000 -0.131 0.000 0.905 212 D CB -0.161 40.363 40.800 -0.460 0.000 1.051 212 D HN 0.394 nan 8.370 nan 0.000 0.471 213 D N 0.805 121.324 120.400 0.199 0.000 2.256 213 D HA 0.345 4.985 4.640 0.000 0.000 0.240 213 D C -1.013 175.396 176.300 0.182 0.000 1.062 213 D CA -0.326 53.828 54.000 0.255 0.000 0.832 213 D CB 2.215 43.219 40.800 0.341 0.000 1.135 213 D HN -0.263 nan 8.370 nan 0.000 0.484 214 V N 4.147 124.183 119.914 0.203 0.000 2.735 214 V HA 0.587 4.707 4.120 0.000 0.000 0.310 214 V C -0.253 175.972 176.094 0.217 0.000 1.061 214 V CA -0.716 61.703 62.300 0.198 0.000 0.913 214 V CB 1.934 33.919 31.823 0.270 0.000 1.005 214 V HN 0.397 nan 8.190 nan 0.000 0.428 215 I N 4.040 124.699 120.570 0.147 0.000 2.802 215 I HA 0.570 4.740 4.170 0.000 0.000 0.298 215 I C -0.595 175.550 176.117 0.046 0.000 1.176 215 I CA -0.232 61.155 61.300 0.144 0.000 1.025 215 I CB 2.027 40.110 38.000 0.139 0.000 1.243 215 I HN 0.614 nan 8.210 nan 0.000 0.424 216 L N 6.091 127.347 121.223 0.056 0.000 2.298 216 L HA 1.000 5.340 4.340 0.000 0.000 0.268 216 L C -1.130 175.753 176.870 0.022 0.000 1.010 216 L CA -0.720 54.100 54.840 -0.033 0.000 0.812 216 L CB 1.993 44.011 42.059 -0.069 0.000 1.331 216 L HN 0.606 nan 8.230 nan 0.000 0.450 217 V N 0.261 120.172 119.914 -0.005 0.000 3.232 217 V HA 0.727 4.847 4.120 0.000 0.000 0.303 217 V C -1.161 174.937 176.094 0.007 0.000 1.311 217 V CA -0.708 61.597 62.300 0.008 0.000 1.061 217 V CB 1.840 33.671 31.823 0.014 0.000 1.085 217 V HN 0.946 nan 8.190 nan 0.000 0.447 218 I N -1.060 119.519 120.570 0.015 0.000 2.842 218 I HA 0.664 4.834 4.170 0.000 0.000 0.296 218 I C -1.647 174.483 176.117 0.022 0.000 1.538 218 I CA -0.315 61.014 61.300 0.048 0.000 0.994 218 I CB 1.466 39.516 38.000 0.083 0.000 1.372 218 I HN 0.865 nan 8.210 nan 0.000 0.478 219 D N 2.791 123.215 120.400 0.039 0.000 2.210 219 D HA 0.645 5.285 4.640 0.000 0.000 0.249 219 D C 1.090 177.382 176.300 -0.014 0.000 1.062 219 D CA 0.129 54.131 54.000 0.003 0.000 0.891 219 D CB 2.264 43.070 40.800 0.010 0.000 1.186 219 D HN 0.723 nan 8.370 nan 0.000 0.432 220 A N 2.877 125.671 122.820 -0.044 0.000 2.234 220 A HA -0.141 4.179 4.320 0.000 0.000 0.216 220 A C 2.114 179.670 177.584 -0.046 0.000 1.167 220 A CA 1.686 53.689 52.037 -0.056 0.000 0.698 220 A CB -0.732 18.222 19.000 -0.076 0.000 0.779 220 A HN 0.595 nan 8.150 nan 0.000 0.475 221 S N 0.101 115.779 115.700 -0.037 0.000 2.372 221 S HA -0.233 4.237 4.470 0.000 0.000 0.227 221 S C 1.935 176.494 174.600 -0.069 0.000 1.044 221 S CA 1.704 59.879 58.200 -0.043 0.000 1.050 221 S CB -0.445 62.738 63.200 -0.029 0.000 0.901 221 S HN 0.698 nan 8.310 nan 0.000 0.447 222 I N 0.435 120.956 120.570 -0.082 0.000 2.333 222 I HA 0.206 4.376 4.170 0.000 0.000 0.246 222 I C 1.424 177.489 176.117 -0.087 0.000 1.106 222 I CA 1.067 62.282 61.300 -0.142 0.000 1.411 222 I CB -0.850 37.028 38.000 -0.203 0.000 1.082 222 I HN 0.661 nan 8.210 nan 0.000 0.420 223 G N 0.827 109.597 108.800 -0.050 0.000 2.601 223 G HA2 -0.429 3.531 3.960 0.000 0.000 0.252 223 G HA3 -0.429 3.531 3.960 0.000 0.000 0.252 223 G C 0.638 175.535 174.900 -0.005 0.000 1.294 223 G CA 0.477 45.558 45.100 -0.032 0.000 0.912 223 G HN 0.689 nan 8.290 nan 0.000 0.574 224 Q N -0.222 119.580 119.800 0.003 0.000 2.224 224 Q HA -0.285 4.055 4.340 0.000 0.000 0.213 224 Q C 2.249 178.270 176.000 0.035 0.000 0.998 224 Q CA 2.309 58.126 55.803 0.023 0.000 0.895 224 Q CB -0.444 28.286 28.738 -0.013 0.000 0.926 224 Q HN 0.768 nan 8.270 nan 0.000 0.417 225 K N 1.185 121.582 120.400 -0.004 0.000 2.000 225 K HA -0.239 4.081 4.320 0.000 0.000 0.218 225 K C 2.369 179.013 176.600 0.074 0.000 1.053 225 K CA 1.655 57.940 56.287 -0.005 0.000 0.946 225 K CB -0.689 31.768 32.500 -0.072 0.000 0.723 225 K HN 0.372 nan 8.250 nan 0.000 0.446 226 A N 1.454 124.306 122.820 0.053 0.000 1.920 226 A HA -0.361 3.959 4.320 0.000 0.000 0.229 226 A C 1.707 179.398 177.584 0.180 0.000 1.516 226 A CA 2.414 54.522 52.037 0.120 0.000 0.714 226 A CB -1.392 17.666 19.000 0.095 0.000 0.845 226 A HN 0.515 nan 8.150 nan 0.000 0.493 227 Y N 1.140 121.451 120.300 0.019 0.000 1.422 227 Y HA -0.495 4.055 4.550 0.000 0.000 0.102 227 Y C 1.867 177.792 175.900 0.041 0.000 0.714 227 Y CA 3.302 61.413 58.100 0.018 0.000 0.455 227 Y CB -1.309 37.158 38.460 0.013 0.000 0.553 227 Y HN 0.704 nan 8.280 nan 0.000 0.752 228 D N 0.301 120.881 120.400 0.300 0.000 2.978 228 D HA -0.415 4.225 4.640 0.000 0.000 0.235 228 D C 2.043 178.393 176.300 0.084 0.000 1.081 228 D CA 2.483 56.586 54.000 0.172 0.000 0.925 228 D CB -1.322 39.608 40.800 0.216 0.000 1.070 228 D HN 0.641 nan 8.370 nan 0.000 0.494 229 L N 0.552 121.854 121.223 0.133 0.000 2.059 229 L HA -0.394 3.946 4.340 0.000 0.000 0.242 229 L C 2.392 179.331 176.870 0.114 0.000 1.107 229 L CA 3.701 58.620 54.840 0.132 0.000 0.836 229 L CB -1.147 41.033 42.059 0.202 0.000 0.933 229 L HN 0.246 nan 8.230 nan 0.000 0.446 230 A N -0.823 122.065 122.820 0.112 0.000 1.870 230 A HA -0.317 4.003 4.320 0.000 0.000 0.219 230 A C 2.220 179.873 177.584 0.115 0.000 1.224 230 A CA 3.186 55.322 52.037 0.165 0.000 0.650 230 A CB -1.514 17.515 19.000 0.048 0.000 0.836 230 A HN 0.779 nan 8.150 nan 0.000 0.454 231 S N -0.309 115.344 115.700 -0.078 0.000 2.432 231 S HA -0.283 4.187 4.470 0.000 0.000 0.266 231 S C 1.311 175.916 174.600 0.007 0.000 1.076 231 S CA 1.572 59.686 58.200 -0.142 0.000 1.320 231 S CB -0.575 62.468 63.200 -0.261 0.000 1.222 231 S HN 0.716 nan 8.310 nan 0.000 0.439 232 R N 1.342 121.872 120.500 0.051 0.000 2.633 232 R HA 0.048 4.388 4.340 0.000 0.000 0.357 232 R C 0.362 176.799 176.300 0.229 0.000 0.923 232 R CA 0.913 57.070 56.100 0.096 0.000 1.046 232 R CB -0.480 29.869 30.300 0.080 0.000 0.924 232 R HN 0.525 nan 8.270 nan 0.000 0.413 233 F N 1.482 121.433 119.950 0.003 0.000 1.820 233 F HA -0.216 4.311 4.527 -0.000 0.000 0.568 233 F C 0.716 176.548 175.800 0.054 0.000 0.540 233 F CA 0.945 58.949 58.000 0.007 0.000 2.107 233 F CB -1.158 37.840 39.000 -0.003 0.000 2.943 233 F HN 0.684 nan 8.300 nan 0.000 0.240 234 H N 1.631 120.344 119.070 -0.596 0.000 2.466 234 H HA -0.167 4.389 4.556 0.000 0.000 0.297 234 H C 1.578 176.692 175.328 -0.357 0.000 1.113 234 H CA 2.133 57.774 56.048 -0.678 0.000 1.273 234 H CB 0.166 29.688 29.762 -0.398 0.000 1.371 234 H HN 0.705 nan 8.280 nan 0.000 0.528 235 Q N -0.289 119.446 119.800 -0.108 0.000 2.089 235 Q HA 0.006 4.346 4.340 0.000 0.000 0.195 235 Q C 2.698 178.676 176.000 -0.036 0.000 0.963 235 Q CA 0.598 56.349 55.803 -0.088 0.000 0.834 235 Q CB 0.026 28.743 28.738 -0.035 0.000 0.906 235 Q HN 0.421 nan 8.270 nan 0.000 0.452 236 A N 1.104 123.967 122.820 0.071 0.000 1.849 236 A HA -0.118 4.202 4.320 0.000 0.000 0.217 236 A C 1.237 178.855 177.584 0.056 0.000 1.202 236 A CA 1.434 53.537 52.037 0.110 0.000 0.629 236 A CB -0.244 18.926 19.000 0.285 0.000 0.834 236 A HN 0.207 nan 8.150 nan 0.000 0.447 237 S N -1.440 114.344 115.700 0.141 0.000 2.736 237 S HA 0.513 4.983 4.470 0.000 0.000 0.285 237 S C -2.417 172.105 174.600 -0.130 0.000 1.163 237 S CA -0.907 57.328 58.200 0.059 0.000 1.025 237 S CB 2.000 65.359 63.200 0.264 0.000 1.030 237 S HN 0.073 nan 8.310 nan 0.000 0.486 238 P HA 0.015 nan 4.420 nan 0.000 0.217 238 P C 1.463 178.754 177.300 -0.015 0.000 1.154 238 P CA 0.531 63.541 63.100 -0.151 0.000 0.841 238 P CB -0.168 31.411 31.700 -0.201 0.000 0.788 239 I N -3.130 117.456 120.570 0.028 0.000 2.800 239 I HA -0.024 4.146 4.170 0.000 0.000 0.266 239 I C 1.134 177.317 176.117 0.111 0.000 1.249 239 I CA 0.545 61.895 61.300 0.083 0.000 1.458 239 I CB -1.555 36.521 38.000 0.127 0.000 1.093 239 I HN -0.198 nan 8.210 nan 0.000 0.466 240 G N 2.064 110.913 108.800 0.081 0.000 2.305 240 G HA2 0.232 4.192 3.960 0.000 0.000 0.281 240 G HA3 0.232 4.192 3.960 0.000 0.000 0.281 240 G C -0.154 174.773 174.900 0.045 0.000 1.085 240 G CA -0.094 45.110 45.100 0.173 0.000 1.211 240 G HN 0.402 nan 8.290 nan 0.000 0.421 241 S N -0.022 115.756 115.700 0.131 0.000 2.681 241 S HA 0.793 5.263 4.470 0.000 0.000 0.299 241 S C 0.288 174.934 174.600 0.077 0.000 1.113 241 S CA -0.279 57.943 58.200 0.038 0.000 1.013 241 S CB 2.048 65.257 63.200 0.015 0.000 1.076 241 S HN 1.208 nan 8.310 nan 0.000 0.534 242 V N -1.586 118.325 119.914 -0.005 0.000 3.130 242 V HA 0.735 4.855 4.120 0.000 0.000 0.308 242 V C -1.765 174.290 176.094 -0.067 0.000 1.413 242 V CA -0.945 61.361 62.300 0.010 0.000 1.053 242 V CB 1.297 33.142 31.823 0.037 0.000 1.075 242 V HN 0.710 nan 8.190 nan 0.000 0.465 243 I N 0.227 120.778 120.570 -0.032 0.000 3.195 243 I HA 0.607 4.777 4.170 0.000 0.000 0.313 243 I C -1.441 174.638 176.117 -0.064 0.000 1.237 243 I CA -0.742 60.526 61.300 -0.054 0.000 0.963 243 I CB 1.948 40.007 38.000 0.099 0.000 1.278 243 I HN 0.582 nan 8.210 nan 0.000 0.460 244 I N 1.732 122.241 120.570 -0.102 0.000 2.382 244 I HA 0.250 4.420 4.170 0.000 0.000 0.285 244 I C 0.768 176.846 176.117 -0.066 0.000 1.007 244 I CA -0.332 60.912 61.300 -0.094 0.000 1.142 244 I CB 1.360 39.269 38.000 -0.152 0.000 1.289 244 I HN 0.673 nan 8.210 nan 0.000 0.453 245 T N 3.436 117.970 114.554 -0.034 0.000 2.906 245 T HA 0.218 4.568 4.350 0.000 0.000 0.320 245 T C 0.228 174.903 174.700 -0.041 0.000 1.088 245 T CA -0.476 61.609 62.100 -0.026 0.000 1.120 245 T CB 0.144 69.006 68.868 -0.009 0.000 1.000 245 T HN 0.598 nan 8.240 nan 0.000 0.550 246 K N 1.909 122.285 120.400 -0.040 0.000 6.011 246 K HA -0.163 4.157 4.320 0.000 0.000 0.669 246 K C 0.306 176.869 176.600 -0.061 0.000 2.113 246 K CA 0.190 56.450 56.287 -0.044 0.000 1.547 246 K CB -0.149 32.332 32.500 -0.032 0.000 1.839 246 K HN 0.538 nan 8.250 nan 0.000 0.287 247 M N 1.520 121.081 119.600 -0.065 0.000 2.962 247 M HA 0.007 4.487 4.480 0.000 0.000 0.242 247 M C 1.009 177.277 176.300 -0.054 0.000 1.396 247 M CA 1.126 56.378 55.300 -0.080 0.000 1.287 247 M CB -0.661 31.882 32.600 -0.094 0.000 1.168 247 M HN 0.459 nan 8.290 nan 0.000 0.557 248 D N 0.690 121.066 120.400 -0.041 0.000 2.392 248 D HA 0.036 4.676 4.640 0.000 0.000 0.228 248 D C 1.115 177.400 176.300 -0.025 0.000 1.003 248 D CA 0.598 54.582 54.000 -0.026 0.000 0.917 248 D CB -0.417 40.370 40.800 -0.021 0.000 0.890 248 D HN 0.434 nan 8.370 nan 0.000 0.532 249 G N -0.214 108.567 108.800 -0.031 0.000 3.882 249 G HA2 0.353 4.313 3.960 0.000 0.000 0.283 249 G HA3 0.353 4.313 3.960 0.000 0.000 0.283 249 G C 0.419 175.303 174.900 -0.027 0.000 1.283 249 G CA -0.107 44.977 45.100 -0.027 0.000 1.402 249 G HN 0.199 nan 8.290 nan 0.000 0.618 250 T N -2.349 112.190 114.554 -0.025 0.000 3.414 250 T HA 0.480 4.830 4.350 0.000 0.000 0.079 250 T C 1.054 175.743 174.700 -0.019 0.000 0.544 250 T CA 0.633 62.718 62.100 -0.025 0.000 0.560 250 T CB -0.009 68.839 68.868 -0.034 0.000 0.859 250 T HN 1.190 nan 8.240 nan 0.000 0.195 251 A N -0.090 122.719 122.820 -0.019 0.000 2.828 251 A HA 0.057 4.377 4.320 0.000 0.000 0.211 251 A C 1.075 178.655 177.584 -0.007 0.000 2.598 251 A CA 1.104 53.135 52.037 -0.009 0.000 1.695 251 A CB -1.572 17.424 19.000 -0.007 0.000 0.229 251 A HN 0.394 nan 8.150 nan 0.000 0.547 252 K N 0.382 120.772 120.400 -0.017 0.000 2.099 252 K HA 0.462 4.782 4.320 0.000 0.000 0.203 252 K C 1.922 178.512 176.600 -0.017 0.000 1.047 252 K CA 1.557 57.835 56.287 -0.014 0.000 0.963 252 K CB -0.614 31.872 32.500 -0.024 0.000 0.759 252 K HN 1.350 nan 8.250 nan 0.000 0.451 253 G N 0.790 109.565 108.800 -0.042 0.000 2.684 253 G HA2 -0.439 3.521 3.960 0.000 0.000 0.358 253 G HA3 -0.439 3.521 3.960 0.000 0.000 0.358 253 G C 1.324 176.183 174.900 -0.068 0.000 1.164 253 G CA 1.942 46.995 45.100 -0.078 0.000 0.935 253 G HN 0.548 nan 8.290 nan 0.000 0.574 254 G N 0.074 108.851 108.800 -0.038 0.000 3.869 254 G HA2 -0.077 3.883 3.960 0.000 0.000 0.260 254 G HA3 -0.077 3.883 3.960 0.000 0.000 0.260 254 G C 2.443 177.360 174.900 0.029 0.000 0.870 254 G CA 3.257 48.383 45.100 0.042 0.000 0.731 254 G HN 2.298 nan 8.290 nan 0.000 1.403 255 G N 0.823 109.662 108.800 0.065 0.000 2.803 255 G HA2 -0.094 3.866 3.960 0.000 0.000 0.227 255 G HA3 -0.094 3.866 3.960 0.000 0.000 0.227 255 G C 2.066 176.981 174.900 0.024 0.000 1.129 255 G CA 3.621 48.750 45.100 0.049 0.000 0.755 255 G HN 1.721 nan 8.290 nan 0.000 0.634 256 A N 1.148 123.956 122.820 -0.021 0.000 1.908 256 A HA -0.064 4.256 4.320 0.000 0.000 0.211 256 A C 2.504 180.049 177.584 -0.065 0.000 1.225 256 A CA 3.149 55.160 52.037 -0.044 0.000 0.689 256 A CB -1.032 17.918 19.000 -0.084 0.000 0.843 256 A HN 1.118 nan 8.150 nan 0.000 0.472 257 L N -0.690 120.431 121.223 -0.170 0.000 2.137 257 L HA -0.181 4.159 4.340 0.000 0.000 0.213 257 L C 2.184 178.979 176.870 -0.124 0.000 1.085 257 L CA 2.511 57.192 54.840 -0.266 0.000 0.760 257 L CB -1.696 40.045 42.059 -0.530 0.000 0.893 257 L HN 0.275 nan 8.230 nan 0.000 0.434 258 S N 0.975 116.679 115.700 0.008 0.000 2.380 258 S HA -0.199 4.271 4.470 0.000 0.000 0.217 258 S C 2.274 176.982 174.600 0.180 0.000 1.036 258 S CA 1.443 59.774 58.200 0.218 0.000 1.050 258 S CB -1.152 62.190 63.200 0.236 0.000 1.016 258 S HN 0.666 nan 8.310 nan 0.000 0.419 259 A N 2.062 124.986 122.820 0.174 0.000 1.893 259 A HA -0.221 4.099 4.320 0.000 0.000 0.222 259 A C 2.265 180.039 177.584 0.317 0.000 1.309 259 A CA 2.519 54.767 52.037 0.351 0.000 0.681 259 A CB -1.748 17.450 19.000 0.330 0.000 0.842 259 A HN 0.333 nan 8.150 nan 0.000 0.468 260 V N -0.519 119.460 119.914 0.108 0.000 2.273 260 V HA -0.430 3.690 4.120 0.000 0.000 0.248 260 V C 2.353 178.427 176.094 -0.034 0.000 1.023 260 V CA 2.743 65.021 62.300 -0.036 0.000 1.055 260 V CB -1.685 30.079 31.823 -0.098 0.000 0.692 260 V HN 0.501 nan 8.190 nan 0.000 0.491 261 V N 0.580 120.498 119.914 0.006 0.000 2.256 261 V HA -0.411 3.709 4.120 0.000 0.000 0.256 261 V C 2.019 178.152 176.094 0.066 0.000 1.060 261 V CA 2.550 64.882 62.300 0.055 0.000 1.081 261 V CB -1.641 30.276 31.823 0.157 0.000 0.709 261 V HN 0.859 nan 8.190 nan 0.000 0.471 262 A N 0.488 123.397 122.820 0.149 0.000 2.916 262 A HA 0.167 4.487 4.320 0.000 0.000 0.246 262 A C 1.243 178.928 177.584 0.170 0.000 1.971 262 A CA 1.573 53.734 52.037 0.207 0.000 1.681 262 A CB -1.174 18.010 19.000 0.306 0.000 0.745 262 A HN 1.100 nan 8.150 nan 0.000 0.627 263 T N -6.349 108.215 114.554 0.017 0.000 3.419 263 T HA 0.370 4.720 4.350 0.000 0.000 0.291 263 T C 1.283 176.020 174.700 0.062 0.000 0.865 263 T CA 0.801 62.856 62.100 -0.074 0.000 0.861 263 T CB -0.501 68.164 68.868 -0.338 0.000 1.229 263 T HN 1.975 nan 8.240 nan 0.000 0.727 264 G N 1.921 110.753 108.800 0.053 0.000 2.176 264 G HA2 0.093 4.053 3.960 0.000 0.000 0.253 264 G HA3 0.093 4.053 3.960 0.000 0.000 0.253 264 G C 0.594 175.488 174.900 -0.011 0.000 0.979 264 G CA 0.145 45.342 45.100 0.161 0.000 0.641 264 G HN 1.619 nan 8.290 nan 0.000 0.530 265 A N -0.314 122.308 122.820 -0.330 0.000 2.644 265 A HA 0.449 4.769 4.320 0.000 0.000 0.230 265 A C 0.815 178.218 177.584 -0.301 0.000 1.080 265 A CA 1.768 53.471 52.037 -0.557 0.000 0.773 265 A CB 0.110 18.908 19.000 -0.337 0.000 1.007 265 A HN 1.331 nan 8.150 nan 0.000 0.512 266 T N 1.942 116.325 114.554 -0.286 0.000 2.847 266 T HA 0.557 4.907 4.350 0.000 0.000 0.291 266 T C -0.365 174.267 174.700 -0.113 0.000 0.998 266 T CA -0.197 61.831 62.100 -0.120 0.000 0.967 266 T CB 0.598 69.430 68.868 -0.061 0.000 0.954 266 T HN 0.421 nan 8.240 nan 0.000 0.441 267 I N 1.857 122.368 120.570 -0.099 0.000 3.474 267 I HA 0.596 4.766 4.170 0.000 0.000 0.294 267 I C 1.195 177.245 176.117 -0.112 0.000 1.185 267 I CA -0.706 60.479 61.300 -0.193 0.000 1.003 267 I CB 1.166 38.858 38.000 -0.513 0.000 1.327 267 I HN 0.584 nan 8.210 nan 0.000 0.541 268 K N -0.146 120.093 120.400 -0.267 0.000 2.826 268 K HA 0.299 4.619 4.320 0.000 0.000 0.187 268 K C -0.752 175.444 176.600 -0.672 0.000 1.662 268 K CA 0.156 56.109 56.287 -0.556 0.000 1.307 268 K CB 0.729 32.570 32.500 -1.098 0.000 1.792 268 K HN 0.286 nan 8.250 nan 0.000 0.618 269 F N -0.934 119.044 119.950 0.047 0.000 3.012 269 F HA 0.430 4.957 4.527 -0.000 0.000 0.346 269 F C 0.438 176.175 175.800 -0.105 0.000 1.239 269 F CA -0.973 57.025 58.000 -0.004 0.000 1.028 269 F CB 0.457 39.417 39.000 -0.067 0.000 1.497 269 F HN -0.214 nan 8.300 nan 0.000 0.521 270 I N -0.954 119.707 120.570 0.151 0.000 5.154 270 I HA 0.349 4.519 4.170 0.000 0.000 0.321 270 I C 0.224 176.321 176.117 -0.034 0.000 1.120 270 I CA 1.111 62.394 61.300 -0.028 0.000 1.524 270 I CB 0.112 38.032 38.000 -0.134 0.000 1.880 270 I HN 0.817 nan 8.210 nan 0.000 0.588 271 G N 2.483 111.267 108.800 -0.026 0.000 2.415 271 G HA2 -0.281 3.679 3.960 0.000 0.000 0.189 271 G HA3 -0.281 3.679 3.960 0.000 0.000 0.189 271 G C 1.015 175.882 174.900 -0.054 0.000 0.317 271 G CA 0.943 46.014 45.100 -0.049 0.000 0.991 271 G HN 0.827 nan 8.290 nan 0.000 0.415 272 T N 0.638 115.162 114.554 -0.050 0.000 2.718 272 T HA 0.097 4.447 4.350 0.000 0.000 0.266 272 T C 2.243 176.915 174.700 -0.046 0.000 1.033 272 T CA 2.264 64.335 62.100 -0.047 0.000 1.151 272 T CB -0.033 68.816 68.868 -0.032 0.000 0.853 272 T HN 2.565 nan 8.240 nan 0.000 0.466 273 G N 0.498 109.270 108.800 -0.047 0.000 2.251 273 G HA2 0.126 4.086 3.960 0.000 0.000 0.058 273 G HA3 0.126 4.086 3.960 0.000 0.000 0.058 273 G C -0.667 174.203 174.900 -0.049 0.000 0.922 273 G CA -0.162 44.912 45.100 -0.044 0.000 1.133 273 G HN 0.442 nan 8.290 nan 0.000 0.410 274 E N 0.679 120.852 120.200 -0.045 0.000 3.194 274 E HA 0.291 4.641 4.350 0.000 0.000 0.343 274 E C -0.210 176.347 176.600 -0.072 0.000 1.500 274 E CA 0.301 56.670 56.400 -0.051 0.000 1.748 274 E CB -0.003 29.672 29.700 -0.041 0.000 0.994 274 E HN 0.385 nan 8.360 nan 0.000 0.644 275 K N 0.157 120.510 120.400 -0.079 0.000 7.219 275 K HA -0.213 4.107 4.320 0.000 0.000 0.683 275 K C 0.269 176.761 176.600 -0.180 0.000 2.548 275 K CA 0.335 56.556 56.287 -0.111 0.000 1.868 275 K CB -0.411 32.036 32.500 -0.089 0.000 1.932 275 K HN 0.585 nan 8.250 nan 0.000 0.297 276 I N 3.109 123.525 120.570 -0.257 0.000 3.055 276 I HA -0.226 3.944 4.170 0.000 0.000 0.277 276 I C 1.164 176.791 176.117 -0.817 0.000 1.306 276 I CA 1.946 62.963 61.300 -0.471 0.000 1.426 276 I CB -0.110 37.590 38.000 -0.500 0.000 1.081 276 I HN 0.550 nan 8.210 nan 0.000 0.502 277 D N -1.587 118.544 120.400 -0.448 0.000 2.399 277 D HA -0.034 4.606 4.640 0.000 0.000 0.269 277 D C 1.425 177.688 176.300 -0.061 0.000 1.105 277 D CA -0.052 53.811 54.000 -0.229 0.000 0.844 277 D CB -0.546 40.234 40.800 -0.034 0.000 1.372 277 D HN 0.362 nan 8.370 nan 0.000 0.517 278 E N 0.828 120.975 120.200 -0.088 0.000 2.370 278 E HA -0.178 4.172 4.350 0.000 0.000 0.205 278 E C 0.931 177.494 176.600 -0.060 0.000 1.037 278 E CA 0.327 56.691 56.400 -0.059 0.000 0.845 278 E CB -0.196 29.468 29.700 -0.060 0.000 0.753 278 E HN 0.237 nan 8.360 nan 0.000 0.507 279 L N 1.424 122.598 121.223 -0.081 0.000 2.461 279 L HA 0.040 4.380 4.340 0.000 0.000 0.272 279 L C -0.165 176.614 176.870 -0.152 0.000 1.197 279 L CA 0.620 55.386 54.840 -0.124 0.000 0.836 279 L CB 0.516 42.459 42.059 -0.194 0.000 1.105 279 L HN -0.112 nan 8.230 nan 0.000 0.477 280 E N 1.832 121.956 120.200 -0.127 0.000 2.433 280 E HA 0.374 4.724 4.350 0.000 0.000 0.278 280 E C -0.299 176.339 176.600 0.064 0.000 0.976 280 E CA -0.722 55.624 56.400 -0.091 0.000 0.793 280 E CB 1.259 30.956 29.700 -0.005 0.000 1.311 280 E HN 0.702 nan 8.360 nan 0.000 0.460 281 T N 0.417 115.027 114.554 0.093 0.000 5.610 281 T HA 0.170 4.520 4.350 0.000 0.000 0.419 281 T C -0.398 174.508 174.700 0.343 0.000 0.955 281 T CA 0.420 62.721 62.100 0.335 0.000 0.885 281 T CB -0.042 68.899 68.868 0.123 0.000 1.306 281 T HN 0.447 nan 8.240 nan 0.000 0.393 282 F N 0.960 120.931 119.950 0.035 0.000 2.648 282 F HA 0.343 4.870 4.527 -0.000 0.000 0.312 282 F C -1.819 173.980 175.800 -0.002 0.000 1.028 282 F CA -0.946 57.052 58.000 -0.003 0.000 1.035 282 F CB 0.500 39.461 39.000 -0.065 0.000 1.278 282 F HN 0.579 nan 8.300 nan 0.000 0.508 283 N N 5.292 123.142 118.700 -1.415 0.000 3.151 283 N HA 0.470 5.210 4.740 0.000 0.000 0.219 283 N C 0.458 175.583 175.510 -0.643 0.000 1.434 283 N CA 0.260 52.633 53.050 -1.127 0.000 0.767 283 N CB 1.355 39.579 38.487 -0.439 0.000 1.564 283 N HN 1.167 nan 8.380 nan 0.000 0.612 284 A N 3.422 125.885 122.820 -0.595 0.000 2.018 284 A HA -0.450 3.870 4.320 0.000 0.000 0.316 284 A C 1.798 179.502 177.584 0.201 0.000 4.379 284 A CA 2.663 54.830 52.037 0.217 0.000 1.023 284 A CB -1.289 17.864 19.000 0.255 0.000 0.534 284 A HN 0.820 nan 8.150 nan 0.000 0.453 285 K N -1.234 119.251 120.400 0.141 0.000 2.007 285 K HA -0.364 3.956 4.320 0.000 0.000 0.231 285 K C 2.129 178.735 176.600 0.011 0.000 1.044 285 K CA 2.062 58.422 56.287 0.121 0.000 0.996 285 K CB -0.553 32.022 32.500 0.126 0.000 0.738 285 K HN 0.597 nan 8.250 nan 0.000 0.447 286 R N 0.020 120.514 120.500 -0.009 0.000 2.301 286 R HA -0.300 4.040 4.340 0.000 0.000 0.250 286 R C 2.338 178.698 176.300 0.100 0.000 1.102 286 R CA 2.660 58.766 56.100 0.010 0.000 0.933 286 R CB -0.466 29.816 30.300 -0.031 0.000 0.955 286 R HN 0.398 nan 8.270 nan 0.000 0.439 287 F N 0.159 120.130 119.950 0.036 0.000 2.104 287 F HA -0.035 4.492 4.527 -0.000 0.000 0.288 287 F C 2.099 177.946 175.800 0.079 0.000 1.107 287 F CA 1.154 59.205 58.000 0.086 0.000 1.208 287 F CB -0.953 38.152 39.000 0.175 0.000 1.033 287 F HN -0.146 nan 8.300 nan 0.000 0.478 288 V N 1.111 120.786 119.914 -0.398 0.000 2.223 288 V HA -0.455 3.665 4.120 0.000 0.000 0.253 288 V C 2.546 178.346 176.094 -0.489 0.000 1.061 288 V CA 2.715 64.720 62.300 -0.492 0.000 1.035 288 V CB -1.481 30.342 31.823 0.000 0.000 0.653 288 V HN 0.559 nan 8.190 nan 0.000 0.454 289 S N -0.121 115.331 115.700 -0.414 0.000 2.380 289 S HA -0.367 4.103 4.470 0.000 0.000 0.229 289 S C 2.039 176.453 174.600 -0.311 0.000 1.050 289 S CA 2.137 60.059 58.200 -0.462 0.000 1.100 289 S CB -0.701 62.273 63.200 -0.376 0.000 0.984 289 S HN 0.568 nan 8.310 nan 0.000 0.434 290 R N 1.772 122.141 120.500 -0.218 0.000 2.153 290 R HA -0.166 4.174 4.340 0.000 0.000 0.252 290 R C 1.514 177.721 176.300 -0.155 0.000 1.158 290 R CA 1.642 57.673 56.100 -0.114 0.000 0.975 290 R CB -0.617 29.719 30.300 0.060 0.000 0.871 290 R HN 0.582 nan 8.270 nan 0.000 0.450 291 I N -0.622 119.747 120.570 -0.334 0.000 3.838 291 I HA 0.123 4.293 4.170 0.000 0.000 0.320 291 I C 0.374 176.382 176.117 -0.182 0.000 1.429 291 I CA 0.365 61.529 61.300 -0.227 0.000 1.223 291 I CB -0.349 37.474 38.000 -0.295 0.000 1.147 291 I HN 0.101 nan 8.210 nan 0.000 0.410 292 L N -0.409 120.704 121.223 -0.183 0.000 4.117 292 L HA 0.375 4.715 4.340 0.000 0.000 0.403 292 L C 1.700 178.486 176.870 -0.141 0.000 1.051 292 L CA 0.360 55.098 54.840 -0.170 0.000 1.521 292 L CB -0.244 41.665 42.059 -0.249 0.000 1.894 292 L HN 0.289 nan 8.230 nan 0.000 0.632 293 G N 1.918 110.636 108.800 -0.137 0.000 2.987 293 G HA2 -0.476 3.484 3.960 0.000 0.000 0.363 293 G HA3 -0.476 3.484 3.960 0.000 0.000 0.363 293 G C 0.548 175.388 174.900 -0.100 0.000 1.224 293 G CA 1.151 46.192 45.100 -0.098 0.000 1.042 293 G HN 0.227 nan 8.290 nan 0.000 0.644 294 M N 3.564 123.121 119.600 -0.072 0.000 2.720 294 M HA 0.505 4.985 4.480 0.000 0.000 0.328 294 M C 0.655 176.906 176.300 -0.083 0.000 1.682 294 M CA -0.325 54.938 55.300 -0.061 0.000 1.381 294 M CB -0.499 32.081 32.600 -0.033 0.000 1.868 294 M HN 1.013 nan 8.290 nan 0.000 0.459 295 G N 5.660 114.400 108.800 -0.100 0.000 3.378 295 G HA2 0.324 4.284 3.960 0.000 0.000 0.332 295 G HA3 0.324 4.284 3.960 0.000 0.000 0.332 295 G C 0.270 175.128 174.900 -0.070 0.000 1.490 295 G CA -0.397 44.634 45.100 -0.115 0.000 1.068 295 G HN 0.778 nan 8.290 nan 0.000 0.492 296 D N 2.731 123.107 120.400 -0.039 0.000 2.128 296 D HA -0.120 4.520 4.640 0.000 0.000 0.213 296 D C 2.696 178.989 176.300 -0.011 0.000 0.983 296 D CA 0.961 54.948 54.000 -0.021 0.000 0.889 296 D CB -0.357 40.438 40.800 -0.009 0.000 1.018 296 D HN 0.575 nan 8.370 nan 0.000 0.448 297 I N 0.839 121.410 120.570 0.001 0.000 3.917 297 I HA -0.528 3.642 4.170 0.000 0.000 0.149 297 I C 2.053 178.179 176.117 0.015 0.000 0.698 297 I CA 3.061 64.370 61.300 0.016 0.000 0.967 297 I CB -1.483 36.534 38.000 0.028 0.000 0.796 297 I HN 0.111 nan 8.210 nan 0.000 0.265 298 E N 0.944 121.155 120.200 0.017 0.000 2.217 298 E HA -0.386 3.964 4.350 0.000 0.000 0.219 298 E C 2.059 178.667 176.600 0.012 0.000 1.070 298 E CA 2.462 58.879 56.400 0.027 0.000 0.889 298 E CB -0.523 29.196 29.700 0.032 0.000 0.768 298 E HN 0.808 nan 8.360 nan 0.000 0.465 299 S N 0.906 116.606 115.700 0.001 0.000 2.472 299 S HA -0.221 4.249 4.470 0.000 0.000 0.213 299 S C 2.146 176.740 174.600 -0.009 0.000 1.064 299 S CA 1.616 59.812 58.200 -0.007 0.000 1.144 299 S CB -0.474 62.721 63.200 -0.009 0.000 1.085 299 S HN 0.382 nan 8.310 nan 0.000 0.405 300 I N 1.969 122.535 120.570 -0.007 0.000 2.285 300 I HA -0.203 3.967 4.170 0.000 0.000 0.253 300 I C 2.201 178.315 176.117 -0.006 0.000 1.104 300 I CA 2.209 63.504 61.300 -0.009 0.000 1.372 300 I CB -0.931 37.069 38.000 -0.001 0.000 1.057 300 I HN 0.587 nan 8.210 nan 0.000 0.431 301 L N 0.670 121.897 121.223 0.007 0.000 1.932 301 L HA -0.259 4.081 4.340 0.000 0.000 0.217 301 L C 2.630 179.502 176.870 0.003 0.000 1.077 301 L CA 2.207 57.057 54.840 0.017 0.000 0.765 301 L CB -0.681 41.396 42.059 0.029 0.000 0.888 301 L HN 0.310 nan 8.230 nan 0.000 0.433 302 E N -0.180 120.019 120.200 -0.002 0.000 2.301 302 E HA -0.260 4.090 4.350 0.000 0.000 0.202 302 E C 1.915 178.494 176.600 -0.035 0.000 1.017 302 E CA 1.403 57.795 56.400 -0.013 0.000 0.831 302 E CB 0.092 29.784 29.700 -0.013 0.000 0.742 302 E HN 0.414 nan 8.360 nan 0.000 0.491 303 K N -0.309 120.066 120.400 -0.043 0.000 2.147 303 K HA -0.115 4.205 4.320 0.000 0.000 0.205 303 K C 2.085 178.643 176.600 -0.070 0.000 1.049 303 K CA 0.962 57.205 56.287 -0.073 0.000 0.936 303 K CB -0.883 31.576 32.500 -0.069 0.000 0.722 303 K HN 0.125 nan 8.250 nan 0.000 0.446 304 V N 2.326 122.219 119.914 -0.035 0.000 2.231 304 V HA -0.329 3.791 4.120 0.000 0.000 0.250 304 V C 2.682 178.766 176.094 -0.016 0.000 1.058 304 V CA 2.359 64.648 62.300 -0.018 0.000 1.022 304 V CB -0.567 31.259 31.823 0.005 0.000 0.640 304 V HN 0.421 nan 8.190 nan 0.000 0.445 305 K N -0.062 120.330 120.400 -0.012 0.000 2.089 305 K HA -0.230 4.090 4.320 0.000 0.000 0.210 305 K C 2.086 178.667 176.600 -0.032 0.000 1.048 305 K CA 1.964 58.253 56.287 0.004 0.000 0.926 305 K CB -0.778 31.722 32.500 0.001 0.000 0.714 305 K HN 0.525 nan 8.250 nan 0.000 0.448 306 G N 1.834 110.552 108.800 -0.137 0.000 2.639 306 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 306 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 306 G C 1.309 176.030 174.900 -0.298 0.000 1.267 306 G CA 1.072 45.957 45.100 -0.359 0.000 0.801 306 G HN 0.299 nan 8.290 nan 0.000 0.592 307 L N 0.842 121.986 121.223 -0.131 0.000 1.913 307 L HA 0.098 4.438 4.340 0.000 0.000 0.217 307 L C 0.945 177.869 176.870 0.090 0.000 1.086 307 L CA 1.135 55.971 54.840 -0.006 0.000 0.772 307 L CB -1.168 40.883 42.059 -0.014 0.000 0.887 307 L HN 0.155 nan 8.230 nan 0.000 0.432 308 E N 2.284 122.516 120.200 0.053 0.000 2.734 308 E HA -0.081 4.269 4.350 0.000 0.000 0.235 308 E C 0.227 176.891 176.600 0.108 0.000 1.107 308 E CA 0.607 57.047 56.400 0.066 0.000 0.951 308 E CB -0.364 29.360 29.700 0.040 0.000 0.955 308 E HN 0.354 nan 8.360 nan 0.000 0.515 309 E N 1.682 121.964 120.200 0.137 0.000 4.499 309 E HA -0.167 4.183 4.350 0.000 0.000 0.383 309 E C -0.124 176.606 176.600 0.216 0.000 0.592 309 E CA 0.226 56.717 56.400 0.151 0.000 1.566 309 E CB -1.343 28.455 29.700 0.164 0.000 1.902 309 E HN 0.539 nan 8.360 nan 0.000 0.316 310 Y N 0.109 120.405 120.300 -0.005 0.000 2.589 310 Y HA 0.095 4.645 4.550 0.000 0.000 0.271 310 Y C 1.698 177.596 175.900 -0.003 0.000 1.107 310 Y CA 1.000 59.096 58.100 -0.007 0.000 1.273 310 Y CB 0.443 38.894 38.460 -0.015 0.000 1.266 310 Y HN -0.053 nan 8.280 nan 0.000 0.504 311 D N 0.339 120.793 120.400 0.089 0.000 2.190 311 D HA -0.209 4.431 4.640 0.000 0.000 0.200 311 D C 1.869 178.159 176.300 -0.016 0.000 0.992 311 D CA 1.276 55.300 54.000 0.039 0.000 0.854 311 D CB -0.200 40.625 40.800 0.042 0.000 0.936 311 D HN 0.163 nan 8.370 nan 0.000 0.462 312 K N 0.184 120.561 120.400 -0.039 0.000 2.097 312 K HA -0.238 4.082 4.320 0.000 0.000 0.214 312 K C 1.785 178.321 176.600 -0.107 0.000 1.052 312 K CA 1.422 57.663 56.287 -0.076 0.000 0.932 312 K CB -0.067 32.366 32.500 -0.112 0.000 0.716 312 K HN 0.072 nan 8.250 nan 0.000 0.455 313 I N 1.325 121.790 120.570 -0.175 0.000 2.036 313 I HA -0.317 3.854 4.170 0.000 0.000 0.231 313 I C 1.990 178.066 176.117 -0.068 0.000 1.044 313 I CA 1.457 62.667 61.300 -0.150 0.000 1.315 313 I CB -1.681 36.211 38.000 -0.180 0.000 1.051 313 I HN 0.468 nan 8.210 nan 0.000 0.391 314 Q N 1.184 120.961 119.800 -0.039 0.000 2.462 314 Q HA -0.341 3.999 4.340 0.000 0.000 0.589 314 Q C 1.403 177.399 176.000 -0.007 0.000 0.600 314 Q CA 2.545 58.345 55.803 -0.006 0.000 0.979 314 Q CB -0.815 27.930 28.738 0.011 0.000 1.704 314 Q HN 0.444 nan 8.270 nan 0.000 1.007 315 K N 0.606 121.005 120.400 -0.000 0.000 1.858 315 K HA -0.291 4.029 4.320 0.000 0.000 0.111 315 K C 0.423 177.023 176.600 0.000 0.000 1.078 315 K CA 2.331 58.618 56.287 0.000 0.000 0.417 315 K CB -1.471 31.025 32.500 -0.006 0.000 0.587 315 K HN 0.683 nan 8.250 nan 0.000 0.950 316 K N 2.033 122.430 120.400 -0.005 0.000 2.123 316 K HA 0.550 4.870 4.320 0.000 0.000 0.248 316 K C 1.061 177.654 176.600 -0.013 0.000 0.969 316 K CA -0.663 55.622 56.287 -0.004 0.000 0.882 316 K CB 1.948 34.446 32.500 -0.003 0.000 1.080 316 K HN 0.623 nan 8.250 nan 0.000 0.441 317 M N -0.725 118.868 119.600 -0.012 0.000 2.318 317 M HA 0.192 4.672 4.480 0.000 0.000 0.214 317 M C -0.269 176.020 176.300 -0.019 0.000 0.737 317 M CA -0.609 54.678 55.300 -0.021 0.000 1.877 317 M CB -0.739 31.851 32.600 -0.016 0.000 1.115 317 M HN 0.694 nan 8.290 nan 0.000 0.908 318 E N 1.987 122.178 120.200 -0.016 0.000 3.188 318 E HA -0.149 4.201 4.350 0.000 0.000 0.303 318 E C -1.233 175.361 176.600 -0.010 0.000 0.930 318 E CA 0.571 56.964 56.400 -0.012 0.000 1.002 318 E CB -0.247 29.450 29.700 -0.004 0.000 1.040 318 E HN 0.385 nan 8.360 nan 0.000 0.486 319 D N 1.318 121.712 120.400 -0.009 0.000 2.342 319 D HA 0.360 5.000 4.640 0.000 0.000 0.243 319 D C 0.581 176.880 176.300 -0.003 0.000 1.019 319 D CA -0.137 53.859 54.000 -0.007 0.000 0.864 319 D CB 1.874 42.669 40.800 -0.009 0.000 1.315 319 D HN 0.463 nan 8.370 nan 0.000 0.468 320 V N 0.555 120.468 119.914 -0.002 0.000 0.690 320 V HA -0.379 3.741 4.120 0.000 0.000 0.092 320 V C 0.502 176.597 176.094 0.002 0.000 0.779 320 V CA 1.328 63.628 62.300 0.000 0.000 3.099 320 V CB -1.470 30.354 31.823 0.001 0.000 0.188 320 V HN 0.707 nan 8.190 nan 0.000 0.084 321 M N -1.782 117.820 119.600 0.003 0.000 2.891 321 M HA 0.611 5.091 4.480 0.000 0.000 0.319 321 M C 0.613 176.916 176.300 0.004 0.000 1.395 321 M CA 0.301 55.603 55.300 0.004 0.000 1.037 321 M CB 0.263 32.865 32.600 0.004 0.000 2.073 321 M HN 0.802 nan 8.290 nan 0.000 0.596 322 E N 0.341 120.544 120.200 0.005 0.000 3.621 322 E HA -0.257 4.093 4.350 0.000 0.000 0.387 322 E C 0.327 176.931 176.600 0.007 0.000 1.599 322 E CA 1.580 57.983 56.400 0.006 0.000 1.861 322 E CB -0.864 28.840 29.700 0.006 0.000 1.692 322 E HN 0.921 nan 8.360 nan 0.000 0.421 323 G N 0.730 109.535 108.800 0.008 0.000 3.590 323 G HA2 -0.161 3.799 3.960 0.000 0.000 0.232 323 G HA3 -0.161 3.799 3.960 0.000 0.000 0.232 323 G C -0.366 174.540 174.900 0.010 0.000 1.239 323 G CA 0.557 45.663 45.100 0.009 0.000 0.861 323 G HN 0.270 nan 8.290 nan 0.000 0.580 324 K N 0.447 120.855 120.400 0.013 0.000 2.319 324 K HA 0.500 4.820 4.320 0.000 0.000 0.265 324 K C 1.113 177.723 176.600 0.016 0.000 1.000 324 K CA 0.750 57.046 56.287 0.016 0.000 0.943 324 K CB 1.070 33.582 32.500 0.019 0.000 0.950 324 K HN 0.630 nan 8.250 nan 0.000 0.485 325 G N 1.302 110.112 108.800 0.017 0.000 3.434 325 G HA2 0.219 4.179 3.960 0.000 0.000 0.197 325 G HA3 0.219 4.179 3.960 0.000 0.000 0.197 325 G C -0.184 174.729 174.900 0.022 0.000 1.559 325 G CA 0.005 45.115 45.100 0.015 0.000 0.852 325 G HN 0.423 nan 8.290 nan 0.000 0.682 326 K N -1.362 119.049 120.400 0.018 0.000 4.224 326 K HA 0.655 4.975 4.320 0.000 0.000 0.207 326 K C -0.657 175.959 176.600 0.027 0.000 1.175 326 K CA 0.049 56.351 56.287 0.024 0.000 1.769 326 K CB -0.385 32.123 32.500 0.013 0.000 2.478 326 K HN 0.321 nan 8.250 nan 0.000 0.507 327 L N -1.950 119.283 121.223 0.018 0.000 2.671 327 L HA 0.576 4.916 4.340 0.000 0.000 0.259 327 L C -0.118 176.760 176.870 0.013 0.000 1.021 327 L CA -0.586 54.264 54.840 0.017 0.000 0.871 327 L CB 1.765 43.833 42.059 0.015 0.000 1.472 327 L HN 0.374 nan 8.230 nan 0.000 0.410 328 T N -1.153 113.411 114.554 0.016 0.000 3.646 328 T HA 0.193 4.543 4.350 0.000 0.000 0.213 328 T C 0.643 175.359 174.700 0.026 0.000 0.860 328 T CA 0.002 62.114 62.100 0.019 0.000 1.045 328 T CB -0.244 68.630 68.868 0.011 0.000 1.057 328 T HN 0.338 nan 8.240 nan 0.000 0.340 329 L N 2.710 123.943 121.223 0.017 0.000 2.737 329 L HA 0.289 4.629 4.340 0.000 0.000 0.246 329 L C 1.995 178.864 176.870 -0.001 0.000 1.153 329 L CA 0.834 55.678 54.840 0.007 0.000 0.920 329 L CB -0.392 41.669 42.059 0.004 0.000 1.090 329 L HN 0.213 nan 8.230 nan 0.000 0.430 330 R N -1.153 119.359 120.500 0.020 0.000 2.102 330 R HA 0.008 4.348 4.340 0.000 0.000 0.208 330 R C 1.403 177.763 176.300 0.100 0.000 1.131 330 R CA 0.462 56.586 56.100 0.040 0.000 1.054 330 R CB -0.136 30.155 30.300 -0.014 0.000 0.954 330 R HN 0.101 nan 8.270 nan 0.000 0.465 331 D N 1.304 121.749 120.400 0.075 0.000 2.239 331 D HA -0.163 4.477 4.640 0.000 0.000 0.202 331 D C 1.883 178.229 176.300 0.076 0.000 0.993 331 D CA 1.149 55.211 54.000 0.104 0.000 0.874 331 D CB -0.231 40.645 40.800 0.128 0.000 0.922 331 D HN 0.092 nan 8.370 nan 0.000 0.464 332 V N 0.709 120.661 119.914 0.064 0.000 2.235 332 V HA -0.340 3.780 4.120 0.000 0.000 0.244 332 V C 2.210 178.343 176.094 0.065 0.000 1.036 332 V CA 2.227 64.555 62.300 0.046 0.000 1.001 332 V CB -0.938 30.878 31.823 -0.011 0.000 0.643 332 V HN 0.274 nan 8.190 nan 0.000 0.463 333 Y N 1.424 121.693 120.300 -0.051 0.000 2.298 333 Y HA -0.227 4.323 4.550 -0.000 0.000 0.287 333 Y C 2.168 178.054 175.900 -0.024 0.000 1.164 333 Y CA 1.601 59.680 58.100 -0.035 0.000 1.229 333 Y CB -0.698 37.727 38.460 -0.059 0.000 0.977 333 Y HN 0.196 nan 8.280 nan 0.000 0.538 334 A N 0.783 123.470 122.820 -0.221 0.000 1.873 334 A HA -0.356 3.964 4.320 0.000 0.000 0.218 334 A C 2.270 179.663 177.584 -0.318 0.000 1.193 334 A CA 2.145 53.972 52.037 -0.351 0.000 0.629 334 A CB -1.252 17.691 19.000 -0.096 0.000 0.826 334 A HN 0.708 nan 8.150 nan 0.000 0.447 335 Q N -0.574 119.138 119.800 -0.146 0.000 2.028 335 Q HA -0.265 4.075 4.340 0.000 0.000 0.213 335 Q C 1.786 177.692 176.000 -0.155 0.000 1.017 335 Q CA 2.395 58.139 55.803 -0.099 0.000 0.875 335 Q CB -0.422 28.308 28.738 -0.012 0.000 0.962 335 Q HN 0.585 nan 8.270 nan 0.000 0.413 336 I N 0.152 120.626 120.570 -0.160 0.000 4.126 336 I HA -0.445 3.725 4.170 0.000 0.000 0.123 336 I C 2.264 178.275 176.117 -0.177 0.000 0.728 336 I CA 1.714 62.924 61.300 -0.149 0.000 0.916 336 I CB -1.904 35.976 38.000 -0.200 0.000 0.726 336 I HN 0.405 nan 8.210 nan 0.000 0.286 337 I N 0.527 120.931 120.570 -0.277 0.000 4.617 337 I HA -0.447 3.723 4.170 0.000 0.000 0.084 337 I C 2.554 178.587 176.117 -0.140 0.000 0.660 337 I CA 2.869 64.043 61.300 -0.211 0.000 0.600 337 I CB -1.822 36.010 38.000 -0.280 0.000 0.520 337 I HN 0.604 nan 8.210 nan 0.000 0.203 338 A N 0.229 122.952 122.820 -0.161 0.000 2.028 338 A HA -0.377 3.943 4.320 0.000 0.000 0.296 338 A C 2.089 179.624 177.584 -0.082 0.000 3.464 338 A CA 3.808 55.769 52.037 -0.126 0.000 1.008 338 A CB -1.746 17.169 19.000 -0.142 0.000 0.658 338 A HN 0.632 nan 8.150 nan 0.000 0.482 339 L N -2.012 119.168 121.223 -0.071 0.000 1.980 339 L HA -0.350 3.990 4.340 0.000 0.000 0.232 339 L C 2.623 179.472 176.870 -0.034 0.000 1.092 339 L CA 2.684 57.497 54.840 -0.045 0.000 0.808 339 L CB -1.083 40.954 42.059 -0.037 0.000 0.908 339 L HN 0.562 nan 8.230 nan 0.000 0.442 340 R N 0.434 120.915 120.500 -0.032 0.000 2.113 340 R HA -0.173 4.167 4.340 0.000 0.000 0.244 340 R C 2.290 178.580 176.300 -0.018 0.000 1.142 340 R CA 1.750 57.840 56.100 -0.018 0.000 0.953 340 R CB -0.301 29.992 30.300 -0.011 0.000 0.860 340 R HN 0.316 nan 8.270 nan 0.000 0.438 341 K N -0.322 120.061 120.400 -0.029 0.000 2.062 341 K HA -0.073 4.247 4.320 0.000 0.000 0.205 341 K C 1.220 177.807 176.600 -0.023 0.000 1.051 341 K CA 0.979 57.251 56.287 -0.025 0.000 0.941 341 K CB -0.144 32.334 32.500 -0.037 0.000 0.719 341 K HN 0.290 nan 8.250 nan 0.000 0.440 342 M N 1.113 120.695 119.600 -0.031 0.000 3.731 342 M HA 0.029 4.509 4.480 0.000 0.000 0.176 342 M C -0.308 175.982 176.300 -0.016 0.000 1.554 342 M CA 0.332 55.617 55.300 -0.026 0.000 1.718 342 M CB -0.837 31.742 32.600 -0.036 0.000 1.246 342 M HN 0.318 nan 8.290 nan 0.000 0.486 343 G N 1.660 110.455 108.800 -0.008 0.000 2.712 343 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 343 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 343 G C -3.075 171.824 174.900 -0.002 0.000 1.321 343 G CA -1.347 43.752 45.100 -0.001 0.000 0.813 343 G HN 0.381 nan 8.290 nan 0.000 0.599 344 P HA 0.279 nan 4.420 nan 0.000 0.276 344 P C 0.945 178.247 177.300 0.004 0.000 1.264 344 P CA -0.451 62.652 63.100 0.005 0.000 0.815 344 P CB 0.343 32.048 31.700 0.007 0.000 1.121 345 L N -0.338 120.888 121.223 0.005 0.000 2.859 345 L HA 0.194 4.534 4.340 0.000 0.000 0.181 345 L C 1.466 178.340 176.870 0.008 0.000 1.196 345 L CA 0.824 55.667 54.840 0.004 0.000 1.062 345 L CB -1.057 41.004 42.059 0.003 0.000 1.961 345 L HN 0.521 nan 8.230 nan 0.000 0.507 346 S N -0.520 115.183 115.700 0.004 0.000 4.155 346 S HA -0.469 4.001 4.470 0.000 0.000 0.538 346 S C 1.573 176.184 174.600 0.018 0.000 1.284 346 S CA 2.192 60.394 58.200 0.004 0.000 3.676 346 S CB -1.447 61.752 63.200 -0.001 0.000 1.966 346 S HN 0.646 nan 8.310 nan 0.000 0.455 347 K N 0.690 121.104 120.400 0.023 0.000 2.265 347 K HA -0.337 3.983 4.320 0.000 0.000 0.210 347 K C 2.006 178.673 176.600 0.112 0.000 1.036 347 K CA 2.524 58.842 56.287 0.051 0.000 0.934 347 K CB -0.885 31.651 32.500 0.060 0.000 0.765 347 K HN 0.662 nan 8.250 nan 0.000 0.485 348 V N -1.150 118.813 119.914 0.082 0.000 2.273 348 V HA -0.162 3.958 4.120 0.000 0.000 0.242 348 V C 2.121 178.261 176.094 0.076 0.000 1.035 348 V CA 1.462 63.813 62.300 0.084 0.000 1.013 348 V CB -1.008 30.830 31.823 0.025 0.000 0.652 348 V HN 0.363 nan 8.190 nan 0.000 0.452 349 L N 0.659 121.903 121.223 0.035 0.000 1.997 349 L HA -0.331 4.009 4.340 0.000 0.000 0.227 349 L C 3.087 179.972 176.870 0.024 0.000 1.087 349 L CA 2.920 57.770 54.840 0.016 0.000 0.797 349 L CB -0.637 41.421 42.059 -0.001 0.000 0.902 349 L HN 0.496 nan 8.230 nan 0.000 0.441 350 Q N -0.673 119.136 119.800 0.016 0.000 1.967 350 Q HA -0.323 4.017 4.340 0.000 0.000 0.210 350 Q C 2.190 178.201 176.000 0.018 0.000 1.005 350 Q CA 2.143 57.941 55.803 -0.008 0.000 0.862 350 Q CB -1.567 27.146 28.738 -0.041 0.000 0.939 350 Q HN 0.667 nan 8.270 nan 0.000 0.417 351 H N 0.268 119.321 119.070 -0.028 0.000 2.520 351 H HA 0.076 4.632 4.556 0.000 0.000 0.295 351 H C 0.270 175.582 175.328 -0.026 0.000 1.096 351 H CA 0.878 56.909 56.048 -0.029 0.000 1.249 351 H CB 0.017 29.761 29.762 -0.030 0.000 1.365 351 H HN 0.202 nan 8.280 nan 0.000 0.556 352 I N -0.933 119.703 120.570 0.109 0.000 2.771 352 I HA 0.187 4.357 4.170 0.000 0.000 0.291 352 I C -2.426 173.707 176.117 0.027 0.000 1.527 352 I CA -1.864 59.471 61.300 0.058 0.000 1.024 352 I CB 2.059 40.083 38.000 0.040 0.000 1.388 352 I HN -0.210 nan 8.210 nan 0.000 0.447 353 P HA -0.147 nan 4.420 nan 0.000 0.280 353 P C 0.097 177.400 177.300 0.005 0.000 1.304 353 P CA 0.985 64.090 63.100 0.008 0.000 0.892 353 P CB 0.310 32.016 31.700 0.010 0.000 0.795 354 G N -0.115 108.686 108.800 0.001 0.000 2.792 354 G HA2 0.076 4.036 3.960 0.000 0.000 0.147 354 G HA3 0.076 4.036 3.960 0.000 0.000 0.147 354 G C 0.727 175.635 174.900 0.014 0.000 1.838 354 G CA 0.369 45.469 45.100 0.000 0.000 0.980 354 G HN 0.501 nan 8.290 nan 0.000 0.436 355 L N -0.375 120.865 121.223 0.027 0.000 2.902 355 L HA 0.301 4.641 4.340 0.000 0.000 0.254 355 L C 2.452 179.353 176.870 0.051 0.000 1.115 355 L CA 0.435 55.303 54.840 0.046 0.000 0.947 355 L CB -0.185 41.918 42.059 0.073 0.000 1.369 355 L HN 0.530 nan 8.230 nan 0.000 0.538 356 G N 1.738 110.565 108.800 0.045 0.000 2.632 356 G HA2 0.134 4.094 3.960 0.000 0.000 0.183 356 G HA3 0.134 4.094 3.960 0.000 0.000 0.183 356 G C 0.831 175.751 174.900 0.033 0.000 1.592 356 G CA 1.744 46.869 45.100 0.042 0.000 0.880 356 G HN 0.220 nan 8.290 nan 0.000 0.399 357 I N -3.662 116.922 120.570 0.023 0.000 3.176 357 I HA 0.239 4.409 4.170 0.000 0.000 0.264 357 I C -0.157 175.968 176.117 0.013 0.000 1.010 357 I CA 0.299 61.611 61.300 0.020 0.000 1.576 357 I CB 0.041 38.055 38.000 0.022 0.000 2.061 357 I HN 0.467 nan 8.210 nan 0.000 0.334 358 M N 1.427 121.033 119.600 0.010 0.000 5.377 358 M HA 0.507 4.987 4.480 0.000 0.000 0.625 358 M C -2.286 174.016 176.300 0.004 0.000 2.233 358 M CA 0.131 55.435 55.300 0.006 0.000 0.330 358 M CB -0.727 31.877 32.600 0.006 0.000 3.150 358 M HN 0.307 nan 8.290 nan 0.000 0.680 359 L N 0.788 122.013 121.223 0.004 0.000 2.171 359 L HA 0.783 5.123 4.340 0.000 0.000 0.253 359 L C -1.745 175.125 176.870 -0.001 0.000 1.054 359 L CA -1.866 52.975 54.840 0.003 0.000 0.927 359 L CB 1.751 43.813 42.059 0.005 0.000 1.513 359 L HN 0.152 nan 8.230 nan 0.000 0.471 360 P HA 0.026 nan 4.420 nan 0.000 0.252 360 P C -0.545 176.751 177.300 -0.006 0.000 1.635 360 P CA 0.280 63.378 63.100 -0.004 0.000 1.206 360 P CB -0.634 31.065 31.700 -0.002 0.000 1.911 361 T N 1.040 115.588 114.554 -0.010 0.000 2.841 361 T HA 0.828 5.178 4.350 0.000 0.000 0.276 361 T C -2.343 172.342 174.700 -0.025 0.000 1.003 361 T CA -1.417 60.673 62.100 -0.015 0.000 0.995 361 T CB 0.977 69.838 68.868 -0.012 0.000 1.260 361 T HN 0.135 nan 8.240 nan 0.000 0.581 362 P HA 0.712 nan 4.420 nan 0.000 0.292 362 P C -1.550 175.717 177.300 -0.056 0.000 1.313 362 P CA -0.848 62.222 63.100 -0.050 0.000 0.965 362 P CB 1.488 33.148 31.700 -0.068 0.000 1.303 363 S N -0.143 115.524 115.700 -0.056 0.000 3.542 363 S HA -0.046 4.424 4.470 0.000 0.000 0.793 363 S C 0.199 174.773 174.600 -0.042 0.000 0.495 363 S CA -0.052 58.114 58.200 -0.056 0.000 1.474 363 S CB -1.146 62.011 63.200 -0.071 0.000 0.927 363 S HN 0.764 nan 8.310 nan 0.000 1.064 364 E N 1.538 121.716 120.200 -0.037 0.000 4.205 364 E HA -0.258 4.092 4.350 0.000 0.000 0.218 364 E C 1.175 177.760 176.600 -0.026 0.000 1.537 364 E CA 1.455 57.837 56.400 -0.030 0.000 2.546 364 E CB -0.454 29.228 29.700 -0.030 0.000 2.138 364 E HN 0.901 nan 8.360 nan 0.000 0.423 365 D N 0.719 121.105 120.400 -0.024 0.000 2.309 365 D HA -0.173 4.467 4.640 0.000 0.000 0.212 365 D C 0.255 176.542 176.300 -0.021 0.000 0.968 365 D CA 1.464 55.451 54.000 -0.022 0.000 0.882 365 D CB 0.137 40.924 40.800 -0.022 0.000 0.918 365 D HN 0.286 nan 8.370 nan 0.000 0.503 366 Q N -0.423 119.363 119.800 -0.024 0.000 2.281 366 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 366 Q C -1.476 174.509 176.000 -0.025 0.000 0.989 366 Q CA -0.784 55.006 55.803 -0.022 0.000 0.852 366 Q CB 2.462 31.186 28.738 -0.023 0.000 1.337 366 Q HN 0.131 nan 8.270 nan 0.000 0.418 367 L N 3.051 124.261 121.223 -0.022 0.000 2.638 367 L HA 0.245 4.585 4.340 0.000 0.000 0.273 367 L C -0.613 176.240 176.870 -0.027 0.000 1.147 367 L CA 1.645 56.471 54.840 -0.024 0.000 0.941 367 L CB -0.543 41.507 42.059 -0.015 0.000 1.251 367 L HN 0.722 nan 8.230 nan 0.000 0.479 368 K N 3.496 123.873 120.400 -0.039 0.000 5.135 368 K HA 0.394 4.714 4.320 0.000 0.000 0.711 368 K C -0.831 175.732 176.600 -0.062 0.000 0.847 368 K CA -0.423 55.836 56.287 -0.047 0.000 0.989 368 K CB 0.048 32.524 32.500 -0.040 0.000 1.935 368 K HN 0.351 nan 8.250 nan 0.000 0.948 369 I N 0.394 120.925 120.570 -0.065 0.000 5.751 369 I HA -0.161 4.009 4.170 0.000 0.000 0.126 369 I C 0.165 176.220 176.117 -0.103 0.000 1.816 369 I CA 0.644 61.902 61.300 -0.070 0.000 2.037 369 I CB -1.289 36.674 38.000 -0.061 0.000 3.386 369 I HN 0.837 nan 8.210 nan 0.000 0.169 370 G N 0.927 109.654 108.800 -0.121 0.000 3.146 370 G HA2 0.169 4.129 3.960 0.000 0.000 0.238 370 G HA3 0.169 4.129 3.960 0.000 0.000 0.238 370 G C 1.149 175.959 174.900 -0.151 0.000 1.022 370 G CA 0.549 45.530 45.100 -0.198 0.000 0.880 370 G HN 0.653 nan 8.290 nan 0.000 0.533 371 E N 1.318 121.461 120.200 -0.094 0.000 2.661 371 E HA -0.430 3.920 4.350 0.000 0.000 0.250 371 E C 1.412 177.978 176.600 -0.057 0.000 1.059 371 E CA 2.284 58.645 56.400 -0.063 0.000 1.381 371 E CB -0.681 28.989 29.700 -0.051 0.000 1.255 371 E HN 0.617 nan 8.360 nan 0.000 0.469 372 E N 0.618 120.779 120.200 -0.065 0.000 2.279 372 E HA 0.049 4.399 4.350 0.000 0.000 0.199 372 E C 1.992 178.556 176.600 -0.060 0.000 0.893 372 E CA 0.288 56.662 56.400 -0.044 0.000 0.978 372 E CB -0.046 29.638 29.700 -0.028 0.000 0.964 372 E HN 0.262 nan 8.360 nan 0.000 0.486 373 K N 1.997 122.330 120.400 -0.112 0.000 2.304 373 K HA -0.188 4.132 4.320 0.000 0.000 0.204 373 K C 2.227 178.685 176.600 -0.237 0.000 1.044 373 K CA 1.181 57.352 56.287 -0.192 0.000 0.932 373 K CB -0.359 31.927 32.500 -0.356 0.000 0.735 373 K HN 0.203 nan 8.250 nan 0.000 0.468 374 I N 1.781 122.239 120.570 -0.187 0.000 2.052 374 I HA -0.288 3.882 4.170 0.000 0.000 0.235 374 I C 1.358 177.501 176.117 0.044 0.000 1.046 374 I CA 1.725 62.958 61.300 -0.111 0.000 1.308 374 I CB -0.353 37.606 38.000 -0.068 0.000 1.031 374 I HN 0.192 nan 8.210 nan 0.000 0.395 375 R N 0.755 121.282 120.500 0.045 0.000 2.808 375 R HA -0.038 4.302 4.340 0.000 0.000 0.215 375 R C 1.241 177.618 176.300 0.128 0.000 1.569 375 R CA 0.094 56.245 56.100 0.086 0.000 1.396 375 R CB 0.037 30.370 30.300 0.055 0.000 1.048 375 R HN 0.527 nan 8.270 nan 0.000 0.501 376 R N -1.741 118.876 120.500 0.194 0.000 2.493 376 R HA 0.018 4.358 4.340 0.000 0.000 0.177 376 R C 1.722 178.307 176.300 0.475 0.000 0.861 376 R CA 0.164 56.433 56.100 0.281 0.000 1.083 376 R CB -0.600 29.863 30.300 0.272 0.000 1.328 376 R HN 0.326 nan 8.270 nan 0.000 0.615 377 W N 2.209 123.563 121.300 0.090 0.000 2.305 377 W HA -0.230 4.430 4.660 0.000 0.000 0.308 377 W C 2.105 178.667 176.519 0.071 0.000 1.226 377 W CA 0.727 58.130 57.345 0.097 0.000 1.253 377 W CB -0.153 29.368 29.460 0.102 0.000 1.146 377 W HN 0.082 nan 8.180 nan 0.000 0.507 378 L N 0.525 121.962 121.223 0.357 0.000 1.970 378 L HA -0.268 4.072 4.340 0.000 0.000 0.212 378 L C 2.639 179.595 176.870 0.143 0.000 1.071 378 L CA 2.128 57.120 54.840 0.254 0.000 0.751 378 L CB -1.106 41.094 42.059 0.236 0.000 0.889 378 L HN 0.014 nan 8.230 nan 0.000 0.432 379 A N -0.088 122.818 122.820 0.143 0.000 1.826 379 A HA -0.447 3.873 4.320 0.000 0.000 0.267 379 A C 1.992 179.592 177.584 0.027 0.000 2.510 379 A CA 3.191 55.279 52.037 0.087 0.000 0.865 379 A CB -1.710 17.352 19.000 0.103 0.000 0.830 379 A HN 0.702 nan 8.150 nan 0.000 0.508 380 A N -1.972 120.848 122.820 0.001 0.000 3.344 380 A HA 0.321 4.641 4.320 0.000 0.000 0.147 380 A C 1.692 179.201 177.584 -0.125 0.000 1.021 380 A CA 1.401 53.402 52.037 -0.059 0.000 1.079 380 A CB -1.007 17.944 19.000 -0.082 0.000 0.957 380 A HN 1.531 nan 8.150 nan 0.000 0.543 381 L N -1.593 119.518 121.223 -0.188 0.000 3.676 381 L HA -0.468 3.872 4.340 0.000 0.000 0.053 381 L C 1.817 178.472 176.870 -0.360 0.000 4.206 381 L CA 2.051 56.679 54.840 -0.354 0.000 0.845 381 L CB -2.054 39.669 42.059 -0.560 0.000 3.418 381 L HN 0.881 nan 8.230 nan 0.000 0.773 382 N N 0.588 119.050 118.700 -0.397 0.000 2.588 382 N HA -0.109 4.631 4.740 0.000 0.000 0.190 382 N C 0.999 176.441 175.510 -0.113 0.000 1.094 382 N CA 1.561 54.471 53.050 -0.232 0.000 0.921 382 N CB -0.336 38.076 38.487 -0.126 0.000 0.959 382 N HN 0.550 nan 8.380 nan 0.000 0.448 383 S N -0.104 115.530 115.700 -0.109 0.000 2.618 383 S HA 0.329 4.799 4.470 0.000 0.000 0.242 383 S C 0.072 174.634 174.600 -0.063 0.000 0.972 383 S CA -0.304 57.859 58.200 -0.063 0.000 1.004 383 S CB -0.210 62.962 63.200 -0.048 0.000 0.778 383 S HN 0.295 nan 8.310 nan 0.000 0.459 384 M N -0.003 119.552 119.600 -0.075 0.000 2.471 384 M HA 0.239 4.719 4.480 0.000 0.000 0.284 384 M C -0.178 176.112 176.300 -0.016 0.000 1.203 384 M CA -0.336 54.932 55.300 -0.052 0.000 0.915 384 M CB 1.680 34.236 32.600 -0.073 0.000 1.734 384 M HN -0.081 nan 8.290 nan 0.000 0.485 385 T N 0.285 114.847 114.554 0.014 0.000 2.791 385 T HA 0.104 4.454 4.350 0.000 0.000 0.323 385 T C 0.706 175.487 174.700 0.135 0.000 1.082 385 T CA 0.598 62.739 62.100 0.069 0.000 1.084 385 T CB 0.361 69.252 68.868 0.039 0.000 0.992 385 T HN 0.459 nan 8.240 nan 0.000 0.547 386 Y N 2.147 122.426 120.300 -0.035 0.000 2.026 386 Y HA -0.125 4.425 4.550 0.000 0.000 0.253 386 Y C 2.641 178.529 175.900 -0.020 0.000 1.098 386 Y CA 2.077 60.163 58.100 -0.023 0.000 1.074 386 Y CB -0.980 37.477 38.460 -0.004 0.000 0.971 386 Y HN 0.750 nan 8.280 nan 0.000 0.482 387 K N 0.144 120.666 120.400 0.202 0.000 2.159 387 K HA -0.408 3.912 4.320 0.000 0.000 0.217 387 K C 1.917 178.548 176.600 0.052 0.000 1.048 387 K CA 2.443 58.790 56.287 0.099 0.000 0.941 387 K CB -0.377 32.163 32.500 0.066 0.000 0.738 387 K HN 0.457 nan 8.250 nan 0.000 0.469 388 E N -0.018 120.205 120.200 0.038 0.000 2.119 388 E HA -0.256 4.094 4.350 0.000 0.000 0.221 388 E C 1.762 178.360 176.600 -0.003 0.000 1.062 388 E CA 2.409 58.813 56.400 0.007 0.000 0.894 388 E CB -0.354 29.340 29.700 -0.010 0.000 0.785 388 E HN 0.472 nan 8.360 nan 0.000 0.472 389 L N 0.031 121.244 121.223 -0.017 0.000 2.633 389 L HA -0.028 4.312 4.340 0.000 0.000 0.235 389 L C 1.512 178.379 176.870 -0.006 0.000 1.163 389 L CA 0.394 55.217 54.840 -0.027 0.000 0.859 389 L CB -0.350 41.675 42.059 -0.056 0.000 0.973 389 L HN -0.022 nan 8.230 nan 0.000 0.451 390 E N 0.205 120.411 120.200 0.010 0.000 2.162 390 E HA 0.018 4.368 4.350 0.000 0.000 0.193 390 E C 0.868 177.480 176.600 0.019 0.000 0.953 390 E CA 0.479 56.890 56.400 0.018 0.000 0.849 390 E CB -0.012 29.708 29.700 0.033 0.000 0.810 390 E HN 0.272 nan 8.360 nan 0.000 0.470 391 N N 1.321 120.032 118.700 0.018 0.000 3.194 391 N HA 0.141 4.881 4.740 0.000 0.000 0.271 391 N C -2.465 173.053 175.510 0.013 0.000 1.308 391 N CA -1.764 51.296 53.050 0.016 0.000 1.042 391 N CB 0.786 39.282 38.487 0.015 0.000 1.310 391 N HN -0.187 nan 8.380 nan 0.000 0.502 392 P HA 0.138 nan 4.420 nan 0.000 0.269 392 P C -0.899 176.417 177.300 0.025 0.000 1.601 392 P CA 0.292 63.406 63.100 0.023 0.000 0.831 392 P CB -0.431 31.291 31.700 0.037 0.000 1.688 393 N N 0.931 119.640 118.700 0.015 0.000 2.636 393 N HA 0.187 4.927 4.740 0.000 0.000 0.287 393 N C 0.188 175.700 175.510 0.004 0.000 1.817 393 N CA -0.121 52.936 53.050 0.011 0.000 0.842 393 N CB 0.481 38.978 38.487 0.015 0.000 1.353 393 N HN 0.242 nan 8.380 nan 0.000 0.500 394 I N -3.192 117.378 120.570 -0.001 0.000 3.439 394 I HA 0.335 4.505 4.170 0.000 0.000 0.321 394 I C -0.985 175.125 176.117 -0.011 0.000 1.435 394 I CA -0.400 60.897 61.300 -0.004 0.000 0.914 394 I CB -0.158 37.841 38.000 -0.001 0.000 1.807 394 I HN -0.210 nan 8.210 nan 0.000 0.681 395 I N 3.814 124.374 120.570 -0.016 0.000 2.204 395 I HA 0.143 4.313 4.170 0.000 0.000 0.291 395 I C 0.249 176.347 176.117 -0.031 0.000 1.153 395 I CA -0.104 61.180 61.300 -0.026 0.000 1.546 395 I CB -0.795 37.185 38.000 -0.033 0.000 1.490 395 I HN 0.218 nan 8.210 nan 0.000 0.697 396 D N 3.284 123.669 120.400 -0.025 0.000 2.399 396 D HA 0.005 4.645 4.640 0.000 0.000 0.241 396 D C 1.270 177.552 176.300 -0.031 0.000 1.133 396 D CA -0.499 53.486 54.000 -0.025 0.000 0.890 396 D CB 0.896 41.685 40.800 -0.019 0.000 1.201 396 D HN 0.485 nan 8.370 nan 0.000 0.432 397 K N 1.214 121.595 120.400 -0.032 0.000 2.077 397 K HA -0.282 4.038 4.320 0.000 0.000 0.213 397 K C 1.572 178.154 176.600 -0.030 0.000 1.051 397 K CA 1.634 57.900 56.287 -0.034 0.000 0.929 397 K CB -0.721 31.761 32.500 -0.030 0.000 0.715 397 K HN 0.315 nan 8.250 nan 0.000 0.451 398 S N 1.698 117.383 115.700 -0.024 0.000 2.523 398 S HA -0.164 4.306 4.470 0.000 0.000 0.226 398 S C 0.727 175.313 174.600 -0.023 0.000 1.062 398 S CA 1.186 59.373 58.200 -0.021 0.000 1.207 398 S CB -0.521 62.669 63.200 -0.017 0.000 1.151 398 S HN 0.364 nan 8.310 nan 0.000 0.408 399 R N 2.397 122.884 120.500 -0.021 0.000 2.637 399 R HA 0.073 4.413 4.340 0.000 0.000 0.331 399 R C 0.828 177.111 176.300 -0.029 0.000 1.166 399 R CA 0.639 56.726 56.100 -0.022 0.000 0.993 399 R CB -0.495 29.793 30.300 -0.019 0.000 1.012 399 R HN 0.619 nan 8.270 nan 0.000 0.461 400 M N -0.132 119.449 119.600 -0.031 0.000 1.395 400 M HA -0.164 4.316 4.480 0.000 0.000 0.207 400 M C 0.172 176.449 176.300 -0.038 0.000 0.862 400 M CA 0.515 55.791 55.300 -0.040 0.000 0.806 400 M CB -0.479 32.092 32.600 -0.049 0.000 1.831 400 M HN 0.419 nan 8.290 nan 0.000 0.743 401 R N 1.510 121.990 120.500 -0.034 0.000 2.139 401 R HA -0.102 4.238 4.340 0.000 0.000 0.243 401 R C 2.321 178.607 176.300 -0.024 0.000 1.145 401 R CA 2.246 58.329 56.100 -0.029 0.000 0.976 401 R CB -0.713 29.572 30.300 -0.025 0.000 0.866 401 R HN 0.612 nan 8.270 nan 0.000 0.449 402 R N 1.633 122.120 120.500 -0.022 0.000 2.075 402 R HA -0.120 4.220 4.340 0.000 0.000 0.232 402 R C 2.063 178.350 176.300 -0.020 0.000 1.126 402 R CA 1.527 57.616 56.100 -0.019 0.000 0.963 402 R CB -0.287 30.003 30.300 -0.018 0.000 0.858 402 R HN 0.212 nan 8.270 nan 0.000 0.435 403 I N 1.548 122.102 120.570 -0.027 0.000 2.179 403 I HA -0.214 3.956 4.170 0.000 0.000 0.242 403 I C 2.808 178.909 176.117 -0.026 0.000 1.088 403 I CA 1.185 62.466 61.300 -0.031 0.000 1.357 403 I CB -0.668 37.306 38.000 -0.045 0.000 1.051 403 I HN 0.278 nan 8.210 nan 0.000 0.409 404 A N 1.912 124.714 122.820 -0.029 0.000 1.863 404 A HA -0.316 4.004 4.320 0.000 0.000 0.218 404 A C 2.296 179.874 177.584 -0.010 0.000 1.233 404 A CA 2.688 54.712 52.037 -0.023 0.000 0.655 404 A CB -1.042 17.942 19.000 -0.027 0.000 0.839 404 A HN 0.667 nan 8.150 nan 0.000 0.454 405 E N -1.083 119.111 120.200 -0.010 0.000 2.046 405 E HA 0.024 4.374 4.350 0.000 0.000 0.190 405 E C 2.076 178.674 176.600 -0.003 0.000 0.982 405 E CA 0.891 57.288 56.400 -0.004 0.000 0.800 405 E CB -0.937 28.760 29.700 -0.005 0.000 0.756 405 E HN 0.442 nan 8.360 nan 0.000 0.449 406 G N 1.606 110.401 108.800 -0.008 0.000 2.507 406 G HA2 -0.374 3.586 3.960 0.000 0.000 0.221 406 G HA3 -0.374 3.586 3.960 0.000 0.000 0.221 406 G C 1.816 176.714 174.900 -0.004 0.000 1.119 406 G CA 1.501 46.597 45.100 -0.007 0.000 0.751 406 G HN 0.477 nan 8.290 nan 0.000 0.574 407 S N -1.273 114.425 115.700 -0.004 0.000 2.524 407 S HA 0.394 4.864 4.470 0.000 0.000 0.216 407 S C 1.852 176.461 174.600 0.015 0.000 0.987 407 S CA 0.909 59.112 58.200 0.005 0.000 0.909 407 S CB 0.232 63.433 63.200 0.001 0.000 0.781 407 S HN 1.584 nan 8.310 nan 0.000 0.521 408 G N 0.838 109.645 108.800 0.012 0.000 2.175 408 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 408 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 408 G C -0.135 174.778 174.900 0.021 0.000 0.982 408 G CA 0.103 45.213 45.100 0.016 0.000 0.641 408 G HN 0.514 nan 8.290 nan 0.000 0.527 409 L N 1.539 122.776 121.223 0.022 0.000 2.257 409 L HA 0.390 4.730 4.340 0.000 0.000 0.290 409 L C 0.779 177.658 176.870 0.015 0.000 1.044 409 L CA -0.892 53.965 54.840 0.029 0.000 0.810 409 L CB 1.411 43.498 42.059 0.047 0.000 1.193 409 L HN 0.149 nan 8.230 nan 0.000 0.425 410 E N 3.312 123.522 120.200 0.016 0.000 2.585 410 E HA -0.022 4.328 4.350 0.000 0.000 0.252 410 E C 0.941 177.541 176.600 -0.001 0.000 0.981 410 E CA 0.118 56.522 56.400 0.007 0.000 0.943 410 E CB 0.778 30.484 29.700 0.010 0.000 0.923 410 E HN 0.426 nan 8.360 nan 0.000 0.486 411 V N 6.297 126.203 119.914 -0.013 0.000 2.409 411 V HA -0.504 3.616 4.120 0.000 0.000 0.212 411 V C 1.929 178.001 176.094 -0.035 0.000 0.908 411 V CA 2.651 64.933 62.300 -0.029 0.000 1.074 411 V CB -1.406 30.399 31.823 -0.030 0.000 0.817 411 V HN 0.974 nan 8.190 nan 0.000 0.537 412 E N -0.808 119.370 120.200 -0.036 0.000 2.884 412 E HA -0.470 3.880 4.350 0.000 0.000 0.224 412 E C 1.677 178.246 176.600 -0.051 0.000 0.921 412 E CA 2.366 58.742 56.400 -0.041 0.000 1.498 412 E CB -0.793 28.899 29.700 -0.012 0.000 1.476 412 E HN 0.836 nan 8.360 nan 0.000 0.464 413 E N 0.136 120.336 120.200 0.000 0.000 2.276 413 E HA -0.277 4.073 4.350 0.000 0.000 0.226 413 E C 2.036 178.601 176.600 -0.058 0.000 1.090 413 E CA 2.314 58.744 56.400 0.051 0.000 0.930 413 E CB -0.493 29.268 29.700 0.101 0.000 0.791 413 E HN 0.322 nan 8.360 nan 0.000 0.467 414 V N -0.009 119.830 119.914 -0.124 0.000 2.232 414 V HA -0.214 3.906 4.120 0.000 0.000 0.239 414 V C 2.319 178.220 176.094 -0.322 0.000 1.040 414 V CA 1.891 64.051 62.300 -0.233 0.000 0.996 414 V CB -0.641 31.089 31.823 -0.155 0.000 0.638 414 V HN 0.165 nan 8.190 nan 0.000 0.453 415 R N 0.309 120.664 120.500 -0.242 0.000 2.159 415 R HA -0.231 4.109 4.340 0.000 0.000 0.252 415 R C 1.535 177.569 176.300 -0.443 0.000 1.144 415 R CA 1.959 57.893 56.100 -0.277 0.000 0.961 415 R CB -0.408 29.780 30.300 -0.187 0.000 0.877 415 R HN 0.623 nan 8.270 nan 0.000 0.444 416 E N 0.643 120.613 120.200 -0.384 0.000 3.187 416 E HA -0.083 4.267 4.350 0.000 0.000 0.297 416 E C 0.159 176.313 176.600 -0.743 0.000 1.515 416 E CA 0.240 56.347 56.400 -0.487 0.000 1.641 416 E CB -0.030 29.563 29.700 -0.179 0.000 1.314 416 E HN 0.317 nan 8.360 nan 0.000 0.462 417 L N -4.956 115.575 121.223 -1.152 0.000 1.728 417 L HA -0.010 4.330 4.340 0.000 0.000 0.193 417 L C 1.210 176.770 176.870 -2.183 0.000 1.247 417 L CA 0.054 54.013 54.840 -1.468 0.000 1.304 417 L CB -0.636 40.652 42.059 -1.285 0.000 2.616 417 L HN 0.077 nan 8.230 nan 0.000 0.504 418 L N 0.938 121.349 121.223 -1.353 0.000 2.171 418 L HA -0.275 4.065 4.340 0.000 0.000 0.216 418 L C 2.253 178.683 176.870 -0.734 0.000 1.084 418 L CA 2.316 56.646 54.840 -0.851 0.000 0.771 418 L CB -0.840 40.998 42.059 -0.369 0.000 0.890 418 L HN 0.538 nan 8.230 nan 0.000 0.437 419 E N -1.421 118.352 120.200 -0.712 0.000 2.190 419 E HA -0.130 4.220 4.350 0.000 0.000 0.191 419 E C 1.616 178.365 176.600 0.249 0.000 0.978 419 E CA 0.621 56.919 56.400 -0.170 0.000 0.839 419 E CB -0.378 29.264 29.700 -0.097 0.000 0.787 419 E HN 0.501 nan 8.360 nan 0.000 0.473 420 W N 0.311 121.387 121.300 -0.373 0.000 3.109 420 W HA -0.073 4.587 4.660 -0.000 0.000 0.242 420 W C 0.277 177.043 176.519 0.411 0.000 1.318 420 W CA -0.298 57.064 57.345 0.028 0.000 1.491 420 W CB 0.010 29.595 29.460 0.208 0.000 1.120 420 W HN 0.171 nan 8.180 nan 0.000 0.715 421 Y N -2.002 118.480 120.300 0.304 0.000 2.846 421 Y HA 0.097 4.647 4.550 0.000 0.000 0.258 421 Y C 1.899 177.871 175.900 0.121 0.000 1.077 421 Y CA -0.466 57.732 58.100 0.162 0.000 1.270 421 Y CB -1.160 37.334 38.460 0.057 0.000 1.476 421 Y HN -0.158 nan 8.280 nan 0.000 0.460 422 N N 0.645 119.500 118.700 0.257 0.000 2.467 422 N HA -0.063 4.677 4.740 0.000 0.000 0.184 422 N C 1.053 176.648 175.510 0.140 0.000 1.106 422 N CA 0.501 53.644 53.050 0.155 0.000 0.892 422 N CB 0.169 38.712 38.487 0.094 0.000 0.969 422 N HN 0.341 nan 8.380 nan 0.000 0.454 423 N N 0.696 119.507 118.700 0.184 0.000 2.499 423 N HA 0.031 4.771 4.740 0.000 0.000 0.182 423 N C 1.634 177.221 175.510 0.129 0.000 1.034 423 N CA 0.117 53.256 53.050 0.148 0.000 0.882 423 N CB 0.072 38.664 38.487 0.176 0.000 1.125 423 N HN -0.013 nan 8.380 nan 0.000 0.436 424 M N 2.784 122.489 119.600 0.174 0.000 2.706 424 M HA -0.297 4.183 4.480 0.000 0.000 0.266 424 M C 1.428 177.788 176.300 0.100 0.000 1.060 424 M CA 2.389 57.773 55.300 0.140 0.000 1.070 424 M CB -1.576 31.144 32.600 0.200 0.000 1.241 424 M HN 0.338 nan 8.290 nan 0.000 0.488 425 N N -0.717 118.048 118.700 0.108 0.000 2.053 425 N HA -0.347 4.393 4.740 0.000 0.000 0.200 425 N C 1.804 177.351 175.510 0.062 0.000 1.041 425 N CA 1.777 54.873 53.050 0.077 0.000 0.882 425 N CB -0.715 37.820 38.487 0.080 0.000 1.080 425 N HN 0.384 nan 8.380 nan 0.000 0.481 426 R N 0.317 120.857 120.500 0.066 0.000 2.290 426 R HA -0.237 4.103 4.340 0.000 0.000 0.232 426 R C 2.161 178.485 176.300 0.040 0.000 1.110 426 R CA 2.368 58.499 56.100 0.052 0.000 0.871 426 R CB -0.966 29.370 30.300 0.060 0.000 0.964 426 R HN 0.311 nan 8.270 nan 0.000 0.410 427 L N -0.170 121.076 121.223 0.040 0.000 1.961 427 L HA -0.149 4.191 4.340 0.000 0.000 0.209 427 L C 2.242 179.129 176.870 0.027 0.000 1.075 427 L CA 1.599 56.455 54.840 0.026 0.000 0.749 427 L CB -1.537 40.533 42.059 0.019 0.000 0.890 427 L HN 0.364 nan 8.230 nan 0.000 0.433 428 L N 1.363 122.606 121.223 0.034 0.000 2.054 428 L HA -0.333 4.007 4.340 0.000 0.000 0.240 428 L C 2.402 179.288 176.870 0.027 0.000 1.107 428 L CA 2.878 57.738 54.840 0.033 0.000 0.833 428 L CB -1.341 40.746 42.059 0.047 0.000 0.929 428 L HN 0.706 nan 8.230 nan 0.000 0.447 429 K N -0.388 120.030 120.400 0.030 0.000 2.589 429 K HA -0.213 4.107 4.320 0.000 0.000 0.195 429 K C 0.883 177.494 176.600 0.019 0.000 1.042 429 K CA 0.763 57.064 56.287 0.024 0.000 0.940 429 K CB -0.607 31.909 32.500 0.027 0.000 0.776 429 K HN 0.272 nan 8.250 nan 0.000 0.487 430 M N 2.563 122.174 119.600 0.018 0.000 3.593 430 M HA 0.055 4.535 4.480 0.000 0.000 0.204 430 M C -1.168 175.138 176.300 0.010 0.000 1.569 430 M CA -0.745 54.563 55.300 0.014 0.000 1.694 430 M CB -0.113 32.495 32.600 0.013 0.000 1.149 430 M HN -0.127 nan 8.290 nan 0.000 0.552 431 V N 4.310 124.229 119.914 0.010 0.000 2.304 431 V HA 0.240 4.360 4.120 0.000 0.000 0.262 431 V C 0.589 176.687 176.094 0.006 0.000 1.061 431 V CA -0.603 61.701 62.300 0.007 0.000 0.872 431 V CB -0.326 31.501 31.823 0.006 0.000 1.077 431 V HN 0.819 nan 8.190 nan 0.000 0.480 432 K N 0.000 120.403 120.400 0.006 0.000 2.780 432 K HA 0.000 4.320 4.320 0.000 0.000 0.191 432 K CA 0.000 56.290 56.287 0.005 0.000 0.838 432 K CB 0.000 32.502 32.500 0.004 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543