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 3mey_1_A DATA FIRST_RESID 18 DATA SEQUENCE DPLDHLADKL FHSMGSDGVY ARTALYESIV ERLAALITSH REAGTEALRF DATA SEQUENCE PPVMSRAQLE KSGYLKSFPN LLGCVCGLHG TEREINAAVS RFDAGGDWTT DATA SEQUENCE SLSPADLVLS PAACYPVYPI AASRGPLPKG GLRFDVAADC FRREPSKHLD DATA SEQUENCE RLQSFRMREY VCIGTPDDVS DFRERWMVRA QAIARDLGLT FRVDYASDPF DATA SEQUENCE FGRVGQMKAV SQKQQQLKFE LLIPLRSEEQ PTACMSFNYH REHFGTTWGI DATA SEQUENCE QDANGEPAHT GCVAFGMDRL AVAMFHTHGT DLSAWPAKVR DILGLQ 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.376 176.300 0.127 0.000 2.045 18 D CA 0.000 54.062 54.000 0.103 0.000 0.868 18 D CB 0.000 40.891 40.800 0.152 0.000 0.688 19 P HA 0.059 nan 4.420 nan 0.000 0.225 19 P C 1.465 178.948 177.300 0.306 0.000 1.148 19 P CA 0.700 63.930 63.100 0.217 0.000 0.779 19 P CB 0.354 32.164 31.700 0.184 0.000 0.780 20 L N -1.338 119.956 121.223 0.119 0.000 2.307 20 L HA -0.016 4.323 4.340 -0.000 0.000 0.211 20 L C 1.818 178.637 176.870 -0.085 0.000 1.099 20 L CA 0.585 55.425 54.840 0.001 0.000 0.816 20 L CB -0.713 41.339 42.059 -0.011 0.000 0.952 20 L HN -0.117 nan 8.230 nan 0.000 0.455 21 D N 0.549 120.972 120.400 0.039 0.000 2.157 21 D HA -0.270 4.370 4.640 -0.000 0.000 0.191 21 D C 1.854 178.141 176.300 -0.021 0.000 1.004 21 D CA 2.216 56.233 54.000 0.028 0.000 0.854 21 D CB -0.414 40.436 40.800 0.084 0.000 0.936 21 D HN 0.628 nan 8.370 nan 0.000 0.446 22 H N -0.369 118.721 119.070 0.033 0.000 2.518 22 H HA 0.023 4.578 4.556 -0.000 0.000 0.289 22 H C 2.062 177.391 175.328 0.002 0.000 1.051 22 H CA 0.707 56.767 56.048 0.020 0.000 1.280 22 H CB -0.651 29.131 29.762 0.034 0.000 1.380 22 H HN 0.168 nan 8.280 nan 0.000 0.566 23 L N 0.221 121.113 121.223 -0.553 0.000 2.240 23 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 23 L C 2.856 179.556 176.870 -0.282 0.000 1.106 23 L CA 0.524 55.147 54.840 -0.361 0.000 0.793 23 L CB -0.487 41.391 42.059 -0.302 0.000 0.927 23 L HN 0.523 nan 8.230 nan 0.000 0.446 24 A N 0.196 122.889 122.820 -0.211 0.000 1.986 24 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 24 A C 1.906 179.355 177.584 -0.224 0.000 1.171 24 A CA 2.359 54.287 52.037 -0.182 0.000 0.640 24 A CB -0.603 18.320 19.000 -0.129 0.000 0.811 24 A HN 0.387 nan 8.150 nan 0.000 0.451 25 D N -0.938 119.357 120.400 -0.175 0.000 2.144 25 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 25 D C 1.953 178.123 176.300 -0.217 0.000 0.978 25 D CA 1.145 55.054 54.000 -0.151 0.000 0.833 25 D CB 0.047 40.805 40.800 -0.069 0.000 0.961 25 D HN 0.368 nan 8.370 nan 0.000 0.470 26 K N -0.546 119.702 120.400 -0.254 0.000 2.379 26 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 26 K C 1.490 177.835 176.600 -0.425 0.000 1.031 26 K CA 0.140 56.262 56.287 -0.275 0.000 1.037 26 K CB 0.818 33.189 32.500 -0.216 0.000 0.824 26 K HN 0.259 nan 8.250 nan 0.000 0.516 27 L N -0.815 120.045 121.223 -0.605 0.000 2.467 27 L HA 0.239 4.579 4.340 -0.000 0.000 0.213 27 L C 0.187 176.427 176.870 -1.051 0.000 1.053 27 L CA 0.325 54.591 54.840 -0.955 0.000 0.847 27 L CB 0.177 41.376 42.059 -1.433 0.000 1.075 27 L HN -0.110 nan 8.230 nan 0.000 0.479 28 F N -1.589 118.053 119.950 -0.514 0.000 2.620 28 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 28 F C -0.077 175.376 175.800 -0.578 0.000 1.069 28 F CA -1.073 56.637 58.000 -0.483 0.000 0.953 28 F CB 1.178 39.864 39.000 -0.523 0.000 1.322 28 F HN -0.171 nan 8.300 nan 0.000 0.479 29 H N -0.456 118.716 119.070 0.171 0.000 2.600 29 H HA 0.285 4.841 4.556 -0.000 0.000 0.357 29 H C -0.558 174.861 175.328 0.153 0.000 1.106 29 H CA -0.810 55.301 56.048 0.106 0.000 1.193 29 H CB 2.236 32.047 29.762 0.081 0.000 1.594 29 H HN 0.549 nan 8.280 nan 0.000 0.526 30 S N 2.035 117.883 115.700 0.247 0.000 2.560 30 S HA 0.048 4.517 4.470 -0.000 0.000 0.284 30 S C 0.939 175.648 174.600 0.182 0.000 1.327 30 S CA -0.123 58.217 58.200 0.234 0.000 1.055 30 S CB 0.210 63.503 63.200 0.155 0.000 0.868 30 S HN 0.656 nan 8.310 nan 0.000 0.506 31 M N 3.779 123.464 119.600 0.142 0.000 2.416 31 M HA 0.258 4.738 4.480 -0.000 0.000 0.337 31 M C 1.213 177.537 176.300 0.041 0.000 1.074 31 M CA 0.339 55.683 55.300 0.073 0.000 0.968 31 M CB 0.486 33.112 32.600 0.044 0.000 1.472 31 M HN 1.036 nan 8.290 nan 0.000 0.539 32 G N 1.173 110.004 108.800 0.051 0.000 2.147 32 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 32 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 32 G C -0.037 174.872 174.900 0.015 0.000 1.005 32 G CA 0.456 45.578 45.100 0.037 0.000 0.713 32 G HN 0.455 nan 8.290 nan 0.000 0.515 33 S N -0.261 115.431 115.700 -0.013 0.000 2.566 33 S HA 0.466 4.936 4.470 -0.000 0.000 0.273 33 S C -0.919 173.602 174.600 -0.131 0.000 1.157 33 S CA -0.675 57.495 58.200 -0.050 0.000 0.938 33 S CB 1.092 64.264 63.200 -0.047 0.000 1.087 33 S HN 0.216 nan 8.310 nan 0.000 0.474 34 D N 2.135 122.477 120.400 -0.096 0.000 2.458 34 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 34 D C 1.344 177.477 176.300 -0.278 0.000 1.146 34 D CA 1.770 55.698 54.000 -0.120 0.000 0.877 34 D CB 0.822 41.591 40.800 -0.052 0.000 1.176 34 D HN 1.050 nan 8.370 nan 0.000 0.461 35 G N 1.395 109.880 108.800 -0.525 0.000 2.148 35 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 35 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 35 G C 0.088 174.563 174.900 -0.708 0.000 0.981 35 G CA 0.083 44.844 45.100 -0.564 0.000 0.670 35 G HN 0.490 nan 8.290 nan 0.000 0.528 36 V N 0.959 120.294 119.914 -0.965 0.000 2.385 36 V HA 0.634 4.754 4.120 -0.000 0.000 0.277 36 V C -0.712 174.969 176.094 -0.689 0.000 1.012 36 V CA -0.987 60.972 62.300 -0.568 0.000 0.832 36 V CB 0.587 32.272 31.823 -0.230 0.000 1.028 36 V HN 0.288 nan 8.190 nan 0.000 0.436 37 Y N 1.670 121.867 120.300 -0.172 0.000 2.570 37 Y HA 0.811 5.361 4.550 -0.000 0.000 0.345 37 Y C 0.447 176.335 175.900 -0.021 0.000 1.014 37 Y CA -1.286 56.708 58.100 -0.175 0.000 1.063 37 Y CB 1.799 39.935 38.460 -0.541 0.000 1.272 37 Y HN 0.585 nan 8.280 nan 0.000 0.477 38 A N 2.838 125.813 122.820 0.258 0.000 2.363 38 A HA 0.629 4.949 4.320 -0.000 0.000 0.270 38 A C -0.177 177.599 177.584 0.320 0.000 1.121 38 A CA -0.887 51.301 52.037 0.253 0.000 0.800 38 A CB 0.200 19.358 19.000 0.263 0.000 1.052 38 A HN 0.635 nan 8.150 nan 0.000 0.493 39 R N 2.215 122.891 120.500 0.294 0.000 2.349 39 R HA 0.394 4.734 4.340 -0.000 0.000 0.299 39 R C 0.346 176.760 176.300 0.190 0.000 1.027 39 R CA -0.180 56.088 56.100 0.280 0.000 0.958 39 R CB 0.211 30.774 30.300 0.439 0.000 1.047 39 R HN 0.822 nan 8.270 nan 0.000 0.468 40 T N -1.670 112.926 114.554 0.070 0.000 2.788 40 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 40 T C 1.556 176.311 174.700 0.092 0.000 1.007 40 T CA -0.149 61.986 62.100 0.059 0.000 1.005 40 T CB 1.065 69.887 68.868 -0.076 0.000 1.012 40 T HN 0.539 nan 8.240 nan 0.000 0.530 41 A N 0.556 123.417 122.820 0.068 0.000 1.933 41 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 41 A C 2.159 179.772 177.584 0.047 0.000 1.175 41 A CA 1.632 53.703 52.037 0.057 0.000 0.628 41 A CB -1.063 17.959 19.000 0.038 0.000 0.814 41 A HN 0.872 nan 8.150 nan 0.000 0.444 42 L N -1.583 119.653 121.223 0.022 0.000 1.970 42 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 42 L C 2.317 179.257 176.870 0.116 0.000 1.071 42 L CA 2.631 57.485 54.840 0.023 0.000 0.751 42 L CB -0.996 41.030 42.059 -0.055 0.000 0.889 42 L HN 0.489 nan 8.230 nan 0.000 0.432 43 Y N 0.440 120.690 120.300 -0.084 0.000 2.128 43 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 43 Y C 2.650 178.632 175.900 0.136 0.000 1.154 43 Y CA 2.266 60.361 58.100 -0.008 0.000 1.149 43 Y CB -0.296 38.014 38.460 -0.249 0.000 0.976 43 Y HN 0.432 nan 8.280 nan 0.000 0.505 44 E N -0.030 120.252 120.200 0.137 0.000 2.110 44 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 44 E C 2.322 178.932 176.600 0.016 0.000 0.988 44 E CA 1.546 57.992 56.400 0.076 0.000 0.804 44 E CB -0.416 29.362 29.700 0.130 0.000 0.745 44 E HN 0.551 nan 8.360 nan 0.000 0.458 45 S N -0.297 115.417 115.700 0.023 0.000 2.402 45 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 45 S C 1.888 176.472 174.600 -0.027 0.000 1.021 45 S CA 0.838 59.036 58.200 -0.004 0.000 0.974 45 S CB -0.225 62.967 63.200 -0.014 0.000 0.800 45 S HN 0.181 nan 8.310 nan 0.000 0.484 46 I N 1.754 122.312 120.570 -0.019 0.000 2.286 46 I HA -0.011 4.159 4.170 -0.000 0.000 0.245 46 I C 2.529 178.599 176.117 -0.079 0.000 1.104 46 I CA 0.506 61.776 61.300 -0.050 0.000 1.397 46 I CB -1.463 36.500 38.000 -0.062 0.000 1.072 46 I HN 0.212 nan 8.210 nan 0.000 0.417 47 V N 1.034 120.868 119.914 -0.134 0.000 2.287 47 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 47 V C 2.444 178.505 176.094 -0.055 0.000 1.053 47 V CA 1.742 63.973 62.300 -0.116 0.000 1.027 47 V CB -0.695 31.052 31.823 -0.127 0.000 0.646 47 V HN 0.408 nan 8.190 nan 0.000 0.447 48 E N -0.314 119.864 120.200 -0.038 0.000 2.110 48 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 48 E C 2.475 179.058 176.600 -0.027 0.000 0.988 48 E CA 1.135 57.521 56.400 -0.024 0.000 0.804 48 E CB -0.149 29.543 29.700 -0.012 0.000 0.745 48 E HN 0.528 nan 8.360 nan 0.000 0.458 49 R N 0.149 120.632 120.500 -0.028 0.000 2.115 49 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 49 R C 2.358 178.645 176.300 -0.022 0.000 1.100 49 R CA 0.620 56.707 56.100 -0.021 0.000 0.980 49 R CB -0.083 30.206 30.300 -0.018 0.000 0.875 49 R HN 0.168 nan 8.270 nan 0.000 0.445 50 L N -0.007 121.195 121.223 -0.036 0.000 2.109 50 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 50 L C 2.616 179.436 176.870 -0.084 0.000 1.086 50 L CA 1.006 55.814 54.840 -0.054 0.000 0.760 50 L CB -0.506 41.520 42.059 -0.054 0.000 0.910 50 L HN 0.231 nan 8.230 nan 0.000 0.437 51 A N 0.189 122.965 122.820 -0.073 0.000 1.877 51 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 51 A C 2.517 180.064 177.584 -0.063 0.000 1.186 51 A CA 1.842 53.828 52.037 -0.085 0.000 0.620 51 A CB -0.738 18.227 19.000 -0.058 0.000 0.822 51 A HN 0.401 nan 8.150 nan 0.000 0.443 52 A N -0.670 122.132 122.820 -0.032 0.000 1.933 52 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 52 A C 2.141 179.736 177.584 0.019 0.000 1.175 52 A CA 1.734 53.768 52.037 -0.005 0.000 0.628 52 A CB -0.602 18.397 19.000 -0.002 0.000 0.814 52 A HN 0.701 nan 8.150 nan 0.000 0.444 53 L N -0.045 121.184 121.223 0.010 0.000 2.017 53 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 53 L C 2.214 179.139 176.870 0.092 0.000 1.073 53 L CA 1.825 56.696 54.840 0.053 0.000 0.745 53 L CB -0.436 41.630 42.059 0.012 0.000 0.894 53 L HN 0.425 nan 8.230 nan 0.000 0.432 54 I N -1.025 119.511 120.570 -0.056 0.000 2.226 54 I HA -0.300 3.869 4.170 -0.000 0.000 0.245 54 I C 2.222 178.429 176.117 0.150 0.000 1.100 54 I CA 1.661 62.889 61.300 -0.120 0.000 1.374 54 I CB -0.743 36.938 38.000 -0.533 0.000 1.057 54 I HN 0.265 nan 8.210 nan 0.000 0.413 55 T N 0.182 114.798 114.554 0.102 0.000 2.720 55 T HA -0.206 4.143 4.350 -0.000 0.000 0.268 55 T C 2.054 176.859 174.700 0.175 0.000 1.037 55 T CA 1.874 64.069 62.100 0.159 0.000 1.144 55 T CB -0.431 68.481 68.868 0.073 0.000 0.864 55 T HN 0.567 nan 8.240 nan 0.000 0.444 56 S N 1.137 116.926 115.700 0.148 0.000 2.465 56 S HA -0.185 4.285 4.470 -0.000 0.000 0.241 56 S C 1.517 176.117 174.600 0.001 0.000 1.000 56 S CA 0.965 59.208 58.200 0.072 0.000 0.964 56 S CB -0.657 62.571 63.200 0.046 0.000 0.763 56 S HN 0.673 nan 8.310 nan 0.000 0.512 57 H N 0.401 119.541 119.070 0.116 0.000 2.529 57 H HA 0.289 4.845 4.556 -0.000 0.000 0.277 57 H C 0.703 176.111 175.328 0.133 0.000 1.004 57 H CA -0.243 55.882 56.048 0.129 0.000 1.167 57 H CB 0.174 30.077 29.762 0.235 0.000 1.445 57 H HN 0.406 nan 8.280 nan 0.000 0.554 58 R N 2.626 123.238 120.500 0.187 0.000 2.404 58 R HA -0.001 4.339 4.340 -0.000 0.000 0.315 58 R C -0.248 176.056 176.300 0.006 0.000 1.032 58 R CA -0.093 56.029 56.100 0.037 0.000 0.992 58 R CB 0.382 30.780 30.300 0.162 0.000 0.959 58 R HN 0.284 nan 8.270 nan 0.000 0.428 59 E N 2.385 122.577 120.200 -0.013 0.000 2.422 59 E HA 0.071 4.421 4.350 -0.000 0.000 0.260 59 E C -0.130 176.475 176.600 0.009 0.000 1.108 59 E CA -0.010 56.390 56.400 -0.000 0.000 0.943 59 E CB 0.512 30.238 29.700 0.042 0.000 0.961 59 E HN 0.711 nan 8.360 nan 0.000 0.443 60 A N 1.067 123.886 122.820 -0.001 0.000 2.407 60 A HA 0.435 4.755 4.320 -0.000 0.000 0.248 60 A C 1.112 178.695 177.584 -0.002 0.000 1.082 60 A CA 0.347 52.382 52.037 -0.003 0.000 0.785 60 A CB -0.199 18.795 19.000 -0.011 0.000 1.020 60 A HN 0.829 nan 8.150 nan 0.000 0.489 61 G N 1.451 110.244 108.800 -0.011 0.000 2.176 61 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.252 61 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.252 61 G C 0.245 175.112 174.900 -0.055 0.000 1.024 61 G CA 0.524 45.605 45.100 -0.032 0.000 0.755 61 G HN 1.173 nan 8.290 nan 0.000 0.507 62 T N 0.504 115.044 114.554 -0.022 0.000 2.743 62 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 62 T C 0.163 174.850 174.700 -0.022 0.000 0.972 62 T CA -0.277 61.815 62.100 -0.014 0.000 0.967 62 T CB 1.704 70.620 68.868 0.081 0.000 0.926 62 T HN 0.407 nan 8.240 nan 0.000 0.459 63 E N 2.464 122.592 120.200 -0.121 0.000 2.257 63 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 63 E C -0.369 176.278 176.600 0.079 0.000 1.049 63 E CA -0.650 55.719 56.400 -0.051 0.000 0.876 63 E CB 0.513 30.125 29.700 -0.147 0.000 1.035 63 E HN 0.709 nan 8.360 nan 0.000 0.419 64 A N 6.127 128.979 122.820 0.054 0.000 2.269 64 A HA 0.436 4.756 4.320 -0.000 0.000 0.302 64 A C -0.701 176.857 177.584 -0.043 0.000 1.266 64 A CA -0.455 51.596 52.037 0.024 0.000 0.894 64 A CB 0.178 19.187 19.000 0.014 0.000 1.147 64 A HN 0.652 nan 8.150 nan 0.000 0.537 65 L N 3.186 124.315 121.223 -0.156 0.000 2.365 65 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 65 L C -0.225 176.299 176.870 -0.576 0.000 1.000 65 L CA -0.971 53.652 54.840 -0.361 0.000 0.819 65 L CB 1.878 43.643 42.059 -0.491 0.000 1.284 65 L HN 0.586 nan 8.230 nan 0.000 0.418 66 R N 2.483 122.704 120.500 -0.466 0.000 2.360 66 R HA 0.506 4.845 4.340 -0.000 0.000 0.318 66 R C -1.178 174.947 176.300 -0.292 0.000 0.950 66 R CA -0.594 55.284 56.100 -0.370 0.000 0.837 66 R CB 1.392 31.589 30.300 -0.171 0.000 1.165 66 R HN 0.238 nan 8.270 nan 0.000 0.458 67 F N 3.871 123.778 119.950 -0.072 0.000 2.397 67 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 67 F C -1.157 174.603 175.800 -0.068 0.000 1.090 67 F CA -2.487 55.464 58.000 -0.081 0.000 1.065 67 F CB 0.222 39.158 39.000 -0.106 0.000 1.184 67 F HN 0.315 nan 8.300 nan 0.000 0.499 68 P HA 0.235 nan 4.420 nan 0.000 0.275 68 P C -2.385 174.928 177.300 0.023 0.000 1.266 68 P CA -1.386 61.744 63.100 0.051 0.000 0.793 68 P CB 0.350 32.065 31.700 0.025 0.000 1.074 69 P HA -0.032 nan 4.420 nan 0.000 0.234 69 P C 0.164 177.432 177.300 -0.054 0.000 1.167 69 P CA 0.783 63.864 63.100 -0.033 0.000 0.763 69 P CB -0.068 31.610 31.700 -0.038 0.000 0.835 70 V N -3.190 116.691 119.914 -0.055 0.000 2.960 70 V HA 0.804 4.924 4.120 -0.000 0.000 0.315 70 V C -0.415 175.625 176.094 -0.090 0.000 1.087 70 V CA -1.279 60.976 62.300 -0.074 0.000 0.982 70 V CB 2.052 33.835 31.823 -0.066 0.000 1.039 70 V HN -0.040 nan 8.190 nan 0.000 0.437 71 M N 0.946 120.482 119.600 -0.106 0.000 2.683 71 M HA 0.671 5.151 4.480 -0.000 0.000 0.274 71 M C -0.279 175.961 176.300 -0.100 0.000 1.272 71 M CA -0.515 54.705 55.300 -0.133 0.000 0.833 71 M CB 1.845 34.332 32.600 -0.189 0.000 1.708 71 M HN 0.755 nan 8.290 nan 0.000 0.463 72 S N 0.402 116.045 115.700 -0.094 0.000 2.544 72 S HA 0.102 4.572 4.470 -0.000 0.000 0.290 72 S C 0.939 175.515 174.600 -0.039 0.000 1.276 72 S CA 0.114 58.282 58.200 -0.053 0.000 1.075 72 S CB 0.485 63.663 63.200 -0.036 0.000 0.849 72 S HN 0.874 nan 8.310 nan 0.000 0.494 73 R N 4.238 124.721 120.500 -0.029 0.000 2.075 73 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 73 R C 2.281 178.584 176.300 0.005 0.000 1.126 73 R CA 1.587 57.674 56.100 -0.023 0.000 0.963 73 R CB -0.770 29.516 30.300 -0.024 0.000 0.858 73 R HN 0.785 nan 8.270 nan 0.000 0.435 74 A N 0.711 123.544 122.820 0.022 0.000 1.902 74 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 74 A C 2.067 179.719 177.584 0.114 0.000 1.181 74 A CA 1.503 53.569 52.037 0.049 0.000 0.623 74 A CB -0.518 18.511 19.000 0.048 0.000 0.818 74 A HN 0.512 nan 8.150 nan 0.000 0.443 75 Q N -1.254 118.648 119.800 0.170 0.000 2.084 75 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 75 Q C 2.096 178.267 176.000 0.285 0.000 0.978 75 Q CA 1.518 57.536 55.803 0.358 0.000 0.844 75 Q CB -0.272 28.570 28.738 0.173 0.000 0.898 75 Q HN 0.613 nan 8.270 nan 0.000 0.426 76 L N 0.882 122.152 121.223 0.078 0.000 2.072 76 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 76 L C 1.876 178.771 176.870 0.042 0.000 1.079 76 L CA 1.654 56.474 54.840 -0.033 0.000 0.752 76 L CB -0.105 41.855 42.059 -0.165 0.000 0.906 76 L HN 0.118 nan 8.230 nan 0.000 0.436 77 E N -0.463 119.768 120.200 0.051 0.000 2.058 77 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 77 E C 2.150 178.776 176.600 0.045 0.000 0.997 77 E CA 1.552 57.980 56.400 0.048 0.000 0.801 77 E CB -0.138 29.577 29.700 0.024 0.000 0.746 77 E HN 0.385 nan 8.360 nan 0.000 0.450 78 K N 0.370 120.793 120.400 0.038 0.000 2.097 78 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 78 K C 1.935 178.522 176.600 -0.023 0.000 1.049 78 K CA 1.275 57.518 56.287 -0.072 0.000 0.933 78 K CB 0.062 32.428 32.500 -0.223 0.000 0.717 78 K HN -0.049 nan 8.250 nan 0.000 0.442 79 S N -0.575 115.252 115.700 0.211 0.000 2.555 79 S HA 0.026 4.496 4.470 -0.000 0.000 0.230 79 S C 1.020 175.867 174.600 0.412 0.000 0.978 79 S CA 0.812 59.275 58.200 0.439 0.000 0.934 79 S CB 0.242 63.860 63.200 0.696 0.000 0.766 79 S HN 0.657 nan 8.310 nan 0.000 0.533 80 G N 0.145 109.075 108.800 0.218 0.000 2.143 80 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.249 80 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.249 80 G C 0.440 175.420 174.900 0.134 0.000 0.981 80 G CA 0.344 45.527 45.100 0.138 0.000 0.665 80 G HN 0.554 nan 8.290 nan 0.000 0.528 81 Y N 0.345 120.688 120.300 0.073 0.000 2.242 81 Y HA 0.162 4.711 4.550 -0.000 0.000 0.291 81 Y C 2.657 178.602 175.900 0.075 0.000 1.137 81 Y CA 2.129 60.288 58.100 0.098 0.000 1.181 81 Y CB -0.116 38.328 38.460 -0.026 0.000 0.989 81 Y HN 0.332 nan 8.280 nan 0.000 0.527 82 L N -0.175 121.119 121.223 0.120 0.000 2.083 82 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 82 L C 2.411 179.257 176.870 -0.041 0.000 1.083 82 L CA 1.295 56.161 54.840 0.044 0.000 0.752 82 L CB -0.357 41.730 42.059 0.045 0.000 0.899 82 L HN 0.137 nan 8.230 nan 0.000 0.433 83 K N -0.633 119.735 120.400 -0.055 0.000 2.097 83 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 83 K C 2.187 178.692 176.600 -0.158 0.000 1.050 83 K CA 1.306 57.541 56.287 -0.086 0.000 0.938 83 K CB -0.008 32.437 32.500 -0.091 0.000 0.718 83 K HN 0.260 nan 8.250 nan 0.000 0.442 84 S N 0.155 115.685 115.700 -0.284 0.000 2.341 84 S HA 0.038 4.508 4.470 -0.000 0.000 0.216 84 S C 0.627 174.676 174.600 -0.918 0.000 1.034 84 S CA 0.722 58.577 58.200 -0.575 0.000 0.964 84 S CB 0.010 62.794 63.200 -0.694 0.000 0.882 84 S HN 0.180 nan 8.310 nan 0.000 0.469 85 F N 1.411 121.146 119.950 -0.359 0.000 2.564 85 F HA 0.391 4.918 4.527 -0.000 0.000 0.329 85 F C -2.102 173.528 175.800 -0.282 0.000 1.458 85 F CA -2.155 55.646 58.000 -0.332 0.000 1.117 85 F CB 0.879 39.599 39.000 -0.467 0.000 1.383 85 F HN 0.052 nan 8.300 nan 0.000 0.571 86 P HA -0.183 nan 4.420 nan 0.000 0.220 86 P C 1.125 178.306 177.300 -0.199 0.000 1.148 86 P CA 1.448 64.466 63.100 -0.137 0.000 0.803 86 P CB 0.219 31.814 31.700 -0.176 0.000 0.782 87 N N 0.536 118.970 118.700 -0.443 0.000 2.396 87 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 87 N C 1.679 177.143 175.510 -0.076 0.000 1.028 87 N CA 0.872 53.696 53.050 -0.378 0.000 0.893 87 N CB -1.133 36.970 38.487 -0.639 0.000 0.967 87 N HN 0.266 nan 8.380 nan 0.000 0.440 88 L N -0.287 120.969 121.223 0.054 0.000 2.416 88 L HA 0.233 4.573 4.340 -0.000 0.000 0.216 88 L C 0.571 177.572 176.870 0.219 0.000 1.098 88 L CA -0.420 54.500 54.840 0.134 0.000 0.840 88 L CB -0.124 42.040 42.059 0.176 0.000 0.981 88 L HN 0.054 nan 8.230 nan 0.000 0.462 89 L N 1.554 122.944 121.223 0.277 0.000 2.513 89 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 89 L C 0.657 177.658 176.870 0.218 0.000 1.187 89 L CA 0.368 55.364 54.840 0.260 0.000 0.895 89 L CB 0.610 42.816 42.059 0.246 0.000 1.147 89 L HN -0.055 nan 8.230 nan 0.000 0.483 90 G N 5.044 113.996 108.800 0.253 0.000 2.428 90 G HA2 0.399 4.359 3.960 -0.000 0.000 0.320 90 G HA3 0.399 4.359 3.960 -0.000 0.000 0.320 90 G C -0.764 174.109 174.900 -0.044 0.000 1.098 90 G CA -0.400 44.756 45.100 0.094 0.000 0.984 90 G HN 0.827 nan 8.290 nan 0.000 0.444 91 C N 3.520 122.792 119.300 -0.047 0.000 2.365 91 C HA 0.627 5.087 4.460 -0.000 0.000 0.351 91 C C 0.575 175.521 174.990 -0.075 0.000 1.240 91 C CA -0.439 58.549 59.018 -0.051 0.000 2.062 91 C CB 0.440 28.166 27.740 -0.023 0.000 2.387 91 C HN 0.549 nan 8.230 nan 0.000 0.537 92 V N 5.871 125.748 119.914 -0.061 0.000 2.530 92 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 92 V C 0.592 176.691 176.094 0.008 0.000 1.048 92 V CA -0.106 62.166 62.300 -0.047 0.000 0.997 92 V CB 0.152 31.953 31.823 -0.038 0.000 0.987 92 V HN 1.110 nan 8.190 nan 0.000 0.477 93 C N 2.725 122.035 119.300 0.017 0.000 2.712 93 C HA 1.063 5.522 4.460 -0.000 0.000 0.308 93 C C 0.285 175.312 174.990 0.061 0.000 1.201 93 C CA -0.309 58.753 59.018 0.073 0.000 1.554 93 C CB 0.750 28.506 27.740 0.027 0.000 2.117 93 C HN 1.144 nan 8.230 nan 0.000 0.480 94 G N 0.804 109.647 108.800 0.072 0.000 2.645 94 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 94 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 94 G C -1.715 173.050 174.900 -0.225 0.000 1.415 94 G CA -1.011 43.987 45.100 -0.169 0.000 0.785 94 G HN 0.895 nan 8.290 nan 0.000 0.483 95 L N 1.370 122.460 121.223 -0.222 0.000 2.328 95 L HA 0.320 4.660 4.340 -0.000 0.000 0.280 95 L C 0.165 176.918 176.870 -0.196 0.000 1.111 95 L CA -0.489 54.295 54.840 -0.092 0.000 0.909 95 L CB 0.370 42.420 42.059 -0.016 0.000 1.277 95 L HN 0.620 nan 8.230 nan 0.000 0.433 96 H N 0.566 119.650 119.070 0.022 0.000 2.520 96 H HA 0.213 4.769 4.556 -0.000 0.000 0.284 96 H C 1.269 176.602 175.328 0.010 0.000 1.037 96 H CA -0.048 56.006 56.048 0.010 0.000 1.168 96 H CB 0.353 30.117 29.762 0.004 0.000 1.497 96 H HN 0.631 nan 8.280 nan 0.000 0.547 97 G N 0.520 109.381 108.800 0.102 0.000 2.486 97 G HA2 0.177 4.137 3.960 -0.000 0.000 0.272 97 G HA3 0.177 4.137 3.960 -0.000 0.000 0.272 97 G C 0.350 175.276 174.900 0.044 0.000 1.426 97 G CA -0.127 45.014 45.100 0.068 0.000 1.058 97 G HN 0.373 nan 8.290 nan 0.000 0.531 98 T N -2.713 111.861 114.554 0.033 0.000 2.868 98 T HA 0.181 4.531 4.350 -0.000 0.000 0.292 98 T C 1.178 175.888 174.700 0.016 0.000 1.028 98 T CA 0.410 62.524 62.100 0.022 0.000 1.059 98 T CB 1.616 70.496 68.868 0.019 0.000 0.991 98 T HN 0.641 nan 8.240 nan 0.000 0.531 99 E N 0.740 120.946 120.200 0.010 0.000 2.130 99 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 99 E C 2.308 178.912 176.600 0.008 0.000 0.998 99 E CA 1.095 57.497 56.400 0.004 0.000 0.806 99 E CB -0.033 29.668 29.700 0.001 0.000 0.738 99 E HN 0.700 nan 8.360 nan 0.000 0.459 100 R N 0.449 120.956 120.500 0.012 0.000 2.080 100 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 100 R C 2.511 178.823 176.300 0.021 0.000 1.137 100 R CA 1.791 57.899 56.100 0.015 0.000 0.943 100 R CB -0.206 30.103 30.300 0.014 0.000 0.846 100 R HN 0.233 nan 8.270 nan 0.000 0.431 101 E N 0.558 120.772 120.200 0.025 0.000 2.058 101 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 101 E C 1.979 178.602 176.600 0.040 0.000 0.997 101 E CA 1.657 58.078 56.400 0.034 0.000 0.801 101 E CB -0.101 29.621 29.700 0.037 0.000 0.746 101 E HN 0.377 nan 8.360 nan 0.000 0.450 102 I N 1.389 121.976 120.570 0.028 0.000 2.179 102 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 102 I C 2.187 178.314 176.117 0.017 0.000 1.088 102 I CA 0.920 62.232 61.300 0.019 0.000 1.357 102 I CB -0.473 37.523 38.000 -0.006 0.000 1.051 102 I HN 0.080 nan 8.210 nan 0.000 0.409 103 N N 1.340 120.049 118.700 0.014 0.000 2.166 103 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 103 N C 1.920 177.450 175.510 0.034 0.000 1.019 103 N CA 1.633 54.692 53.050 0.015 0.000 0.856 103 N CB -0.435 38.058 38.487 0.010 0.000 0.993 103 N HN 0.375 nan 8.380 nan 0.000 0.426 104 A N 1.143 123.987 122.820 0.041 0.000 1.877 104 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 104 A C 2.404 180.038 177.584 0.082 0.000 1.186 104 A CA 1.995 54.064 52.037 0.053 0.000 0.620 104 A CB -0.964 18.064 19.000 0.046 0.000 0.822 104 A HN 0.306 nan 8.150 nan 0.000 0.443 105 A N -0.482 122.396 122.820 0.097 0.000 1.892 105 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 105 A C 2.240 179.938 177.584 0.191 0.000 1.188 105 A CA 2.080 54.214 52.037 0.161 0.000 0.631 105 A CB -1.065 18.040 19.000 0.176 0.000 0.822 105 A HN 0.469 nan 8.150 nan 0.000 0.447 106 V N -0.159 119.815 119.914 0.101 0.000 2.343 106 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 106 V C 2.743 178.938 176.094 0.169 0.000 1.051 106 V CA 2.262 64.617 62.300 0.092 0.000 1.036 106 V CB -0.876 30.950 31.823 0.006 0.000 0.654 106 V HN 0.560 nan 8.190 nan 0.000 0.451 107 S N -0.285 115.480 115.700 0.108 0.000 2.382 107 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 107 S C 2.081 176.735 174.600 0.090 0.000 1.027 107 S CA 1.355 59.602 58.200 0.079 0.000 0.991 107 S CB -0.309 62.922 63.200 0.051 0.000 0.823 107 S HN 0.553 nan 8.310 nan 0.000 0.469 108 R N 0.064 120.643 120.500 0.131 0.000 2.096 108 R HA -0.052 4.287 4.340 -0.000 0.000 0.235 108 R C 2.115 178.525 176.300 0.183 0.000 1.127 108 R CA 1.417 57.600 56.100 0.138 0.000 0.968 108 R CB -0.497 29.895 30.300 0.152 0.000 0.861 108 R HN 0.494 nan 8.270 nan 0.000 0.440 109 F N 2.433 122.452 119.950 0.116 0.000 2.146 109 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 109 F C 1.616 177.449 175.800 0.054 0.000 1.096 109 F CA 1.414 59.491 58.000 0.128 0.000 1.275 109 F CB -0.148 38.908 39.000 0.093 0.000 1.008 109 F HN -0.116 nan 8.300 nan 0.000 0.480 110 D N 0.784 121.081 120.400 -0.171 0.000 2.144 110 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 110 D C 1.992 178.177 176.300 -0.193 0.000 0.984 110 D CA 1.475 55.319 54.000 -0.259 0.000 0.834 110 D CB -0.451 40.301 40.800 -0.079 0.000 0.955 110 D HN 0.380 nan 8.370 nan 0.000 0.465 111 A N -0.342 122.424 122.820 -0.090 0.000 2.291 111 A HA 0.419 4.739 4.320 -0.000 0.000 0.220 111 A C 1.665 179.217 177.584 -0.053 0.000 1.262 111 A CA 0.898 52.901 52.037 -0.055 0.000 0.867 111 A CB -0.421 18.571 19.000 -0.012 0.000 0.888 111 A HN 0.235 nan 8.150 nan 0.000 0.487 112 G N -1.787 106.955 108.800 -0.098 0.000 2.162 112 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.260 112 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.260 112 G C 0.829 175.739 174.900 0.018 0.000 0.976 112 G CA 0.582 45.646 45.100 -0.060 0.000 0.655 112 G HN 1.332 nan 8.290 nan 0.000 0.533 113 G N -0.717 108.116 108.800 0.056 0.000 2.509 113 G HA2 0.473 4.433 3.960 -0.000 0.000 0.269 113 G HA3 0.473 4.433 3.960 -0.000 0.000 0.269 113 G C -0.600 174.397 174.900 0.161 0.000 1.416 113 G CA 0.384 45.537 45.100 0.090 0.000 1.052 113 G HN 0.332 nan 8.290 nan 0.000 0.542 114 D N -0.333 120.141 120.400 0.124 0.000 2.460 114 D HA 0.161 4.801 4.640 -0.000 0.000 0.232 114 D C 1.362 177.725 176.300 0.105 0.000 1.079 114 D CA -0.947 53.102 54.000 0.082 0.000 0.864 114 D CB 0.229 41.016 40.800 -0.021 0.000 1.048 114 D HN 0.495 nan 8.370 nan 0.000 0.523 115 W N 3.020 124.372 121.300 0.088 0.000 2.467 115 W HA -0.118 4.542 4.660 -0.000 0.000 0.275 115 W C 1.132 177.652 176.519 0.002 0.000 1.239 115 W CA 1.287 58.658 57.345 0.044 0.000 1.266 115 W CB -1.492 27.976 29.460 0.013 0.000 1.112 115 W HN 0.411 nan 8.180 nan 0.000 0.576 116 T N 0.147 114.255 114.554 -0.744 0.000 2.946 116 T HA -0.249 4.101 4.350 -0.000 0.000 0.271 116 T C 1.751 176.271 174.700 -0.300 0.000 1.104 116 T CA 2.331 63.962 62.100 -0.782 0.000 1.114 116 T CB -1.125 67.198 68.868 -0.907 0.000 0.867 116 T HN 0.280 nan 8.240 nan 0.000 0.513 117 T N -0.623 113.838 114.554 -0.154 0.000 2.929 117 T HA -0.005 4.345 4.350 -0.000 0.000 0.271 117 T C 2.025 176.711 174.700 -0.024 0.000 1.085 117 T CA 1.183 63.241 62.100 -0.070 0.000 1.125 117 T CB -0.653 68.195 68.868 -0.033 0.000 0.874 117 T HN 0.388 nan 8.240 nan 0.000 0.494 118 S N 0.635 116.343 115.700 0.013 0.000 2.593 118 S HA 0.320 4.790 4.470 -0.000 0.000 0.217 118 S C 0.322 174.961 174.600 0.065 0.000 0.966 118 S CA -0.382 57.852 58.200 0.057 0.000 0.914 118 S CB -0.308 62.954 63.200 0.103 0.000 0.776 118 S HN 0.254 nan 8.310 nan 0.000 0.523 119 L N 2.982 124.216 121.223 0.020 0.000 2.426 119 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 119 L C 0.702 177.609 176.870 0.062 0.000 1.169 119 L CA 0.147 55.008 54.840 0.036 0.000 0.836 119 L CB 0.372 42.397 42.059 -0.057 0.000 1.112 119 L HN 0.186 nan 8.230 nan 0.000 0.465 120 S N 3.119 118.906 115.700 0.145 0.000 2.564 120 S HA 0.788 5.258 4.470 -0.000 0.000 0.274 120 S C -2.954 171.718 174.600 0.120 0.000 1.124 120 S CA -1.516 56.751 58.200 0.112 0.000 0.869 120 S CB 2.243 65.501 63.200 0.097 0.000 1.105 120 S HN 0.409 nan 8.310 nan 0.000 0.472 121 P HA 0.331 nan 4.420 nan 0.000 0.269 121 P C -0.242 177.012 177.300 -0.078 0.000 1.209 121 P CA -0.020 63.076 63.100 -0.006 0.000 0.776 121 P CB 0.477 32.154 31.700 -0.037 0.000 0.876 122 A N 2.381 125.209 122.820 0.013 0.000 2.274 122 A HA 0.303 4.623 4.320 -0.000 0.000 0.297 122 A C 1.001 178.556 177.584 -0.047 0.000 1.191 122 A CA -0.271 51.769 52.037 0.004 0.000 0.889 122 A CB -0.032 19.057 19.000 0.148 0.000 1.294 122 A HN 0.611 nan 8.150 nan 0.000 0.506 123 D N -0.893 119.487 120.400 -0.033 0.000 2.325 123 D HA 0.170 4.810 4.640 -0.000 0.000 0.225 123 D C -0.111 176.174 176.300 -0.025 0.000 1.096 123 D CA 0.251 54.231 54.000 -0.034 0.000 0.844 123 D CB -0.290 40.492 40.800 -0.029 0.000 0.925 123 D HN 0.284 nan 8.370 nan 0.000 0.513 124 L N 0.430 121.640 121.223 -0.023 0.000 2.341 124 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 124 L C -0.188 176.653 176.870 -0.047 0.000 1.009 124 L CA -1.370 53.448 54.840 -0.037 0.000 0.819 124 L CB 2.406 44.445 42.059 -0.033 0.000 1.323 124 L HN -0.126 nan 8.230 nan 0.000 0.425 125 V N -0.370 119.504 119.914 -0.066 0.000 3.001 125 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 125 V C -0.654 175.381 176.094 -0.098 0.000 1.099 125 V CA -1.068 61.184 62.300 -0.080 0.000 0.989 125 V CB 2.015 33.790 31.823 -0.081 0.000 1.040 125 V HN 0.464 nan 8.190 nan 0.000 0.434 126 L N 2.582 123.739 121.223 -0.110 0.000 2.319 126 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 126 L C 1.003 177.831 176.870 -0.069 0.000 1.099 126 L CA 0.664 55.442 54.840 -0.103 0.000 0.828 126 L CB 1.252 43.205 42.059 -0.177 0.000 1.150 126 L HN 0.944 nan 8.230 nan 0.000 0.442 127 S N 5.599 121.249 115.700 -0.083 0.000 2.546 127 S HA 0.126 4.596 4.470 -0.000 0.000 0.290 127 S C -1.422 173.120 174.600 -0.096 0.000 1.262 127 S CA -0.851 57.289 58.200 -0.099 0.000 1.083 127 S CB 0.466 63.617 63.200 -0.083 0.000 0.859 127 S HN 0.502 nan 8.310 nan 0.000 0.495 128 P HA 0.306 nan 4.420 nan 0.000 0.245 128 P C -0.344 176.970 177.300 0.022 0.000 1.203 128 P CA 0.218 63.238 63.100 -0.133 0.000 0.792 128 P CB 0.199 31.597 31.700 -0.503 0.000 0.997 129 A N -0.793 122.089 122.820 0.104 0.000 2.547 129 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 129 A C 0.945 178.533 177.584 0.008 0.000 1.056 129 A CA -0.010 52.068 52.037 0.069 0.000 0.688 129 A CB 0.871 19.883 19.000 0.021 0.000 1.282 129 A HN -0.080 nan 8.150 nan 0.000 0.400 130 A N 0.253 123.057 122.820 -0.027 0.000 2.015 130 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 130 A C 2.066 179.652 177.584 0.002 0.000 1.163 130 A CA 2.373 54.426 52.037 0.027 0.000 0.646 130 A CB -1.272 17.748 19.000 0.035 0.000 0.806 130 A HN 2.028 nan 8.150 nan 0.000 0.448 131 C N -2.951 116.237 119.300 -0.186 0.000 2.464 131 C HA 0.088 4.547 4.460 -0.000 0.000 0.278 131 C C 2.248 176.883 174.990 -0.591 0.000 1.375 131 C CA 0.281 59.086 59.018 -0.355 0.000 1.761 131 C CB -1.895 25.629 27.740 -0.361 0.000 1.944 131 C HN 0.564 nan 8.230 nan 0.000 0.509 132 Y N 3.097 123.219 120.300 -0.296 0.000 2.062 132 Y HA -0.132 4.418 4.550 -0.000 0.000 0.273 132 Y C 0.069 175.683 175.900 -0.478 0.000 1.206 132 Y CA 2.881 60.822 58.100 -0.265 0.000 1.125 132 Y CB -2.274 36.103 38.460 -0.138 0.000 0.951 132 Y HN 0.295 nan 8.280 nan 0.000 0.501 133 P HA -0.134 nan 4.420 nan 0.000 0.222 133 P C 1.642 178.469 177.300 -0.789 0.000 1.147 133 P CA 1.756 64.369 63.100 -0.812 0.000 0.790 133 P CB -0.212 30.646 31.700 -1.404 0.000 0.780 134 V N -3.949 115.497 119.914 -0.779 0.000 2.515 134 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 134 V C 1.944 177.558 176.094 -0.800 0.000 1.058 134 V CA 1.480 63.320 62.300 -0.766 0.000 1.064 134 V CB -2.136 29.112 31.823 -0.959 0.000 0.675 134 V HN 0.016 nan 8.190 nan 0.000 0.461 135 Y N 1.475 121.429 120.300 -0.576 0.000 2.097 135 Y HA -0.014 4.536 4.550 -0.000 0.000 0.282 135 Y C 0.554 176.073 175.900 -0.634 0.000 1.152 135 Y CA 1.517 59.292 58.100 -0.542 0.000 1.136 135 Y CB -2.609 35.550 38.460 -0.501 0.000 0.975 135 Y HN 0.332 nan 8.280 nan 0.000 0.498 136 P HA -0.182 nan 4.420 nan 0.000 0.216 136 P C 1.565 178.663 177.300 -0.338 0.000 1.150 136 P CA 1.761 64.385 63.100 -0.792 0.000 0.843 136 P CB -0.144 30.948 31.700 -1.013 0.000 0.787 137 I N -0.664 119.701 120.570 -0.341 0.000 2.252 137 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 137 I C 2.407 178.464 176.117 -0.100 0.000 1.102 137 I CA 1.437 62.617 61.300 -0.200 0.000 1.385 137 I CB -0.678 37.186 38.000 -0.226 0.000 1.064 137 I HN -0.088 nan 8.210 nan 0.000 0.414 138 A N 0.620 123.362 122.820 -0.129 0.000 1.929 138 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 138 A C 2.539 180.181 177.584 0.097 0.000 1.176 138 A CA 1.488 53.565 52.037 0.067 0.000 0.628 138 A CB -0.733 18.342 19.000 0.125 0.000 0.816 138 A HN 0.402 nan 8.150 nan 0.000 0.444 139 A N 0.561 123.426 122.820 0.075 0.000 1.940 139 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 139 A C 2.448 180.093 177.584 0.101 0.000 1.176 139 A CA 2.340 54.454 52.037 0.129 0.000 0.631 139 A CB -1.010 18.110 19.000 0.201 0.000 0.814 139 A HN 1.086 nan 8.150 nan 0.000 0.446 140 S N -0.559 115.179 115.700 0.062 0.000 2.507 140 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 140 S C 1.634 176.270 174.600 0.060 0.000 0.988 140 S CA 1.012 59.245 58.200 0.054 0.000 0.944 140 S CB -0.363 62.852 63.200 0.025 0.000 0.762 140 S HN 0.627 nan 8.310 nan 0.000 0.526 141 R N 0.939 121.483 120.500 0.075 0.000 2.317 141 R HA 0.373 4.713 4.340 -0.000 0.000 0.208 141 R C 1.413 177.757 176.300 0.074 0.000 0.914 141 R CA 0.353 56.499 56.100 0.077 0.000 1.060 141 R CB -0.061 30.298 30.300 0.099 0.000 1.015 141 R HN 0.561 nan 8.270 nan 0.000 0.498 142 G N 1.468 110.314 108.800 0.078 0.000 2.545 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 142 G C -2.521 172.428 174.900 0.082 0.000 1.314 142 G CA -1.076 44.068 45.100 0.073 0.000 0.906 142 G HN 0.075 nan 8.290 nan 0.000 0.563 143 P HA 0.527 nan 4.420 nan 0.000 0.271 143 P C 0.248 177.595 177.300 0.078 0.000 1.218 143 P CA -0.453 62.693 63.100 0.076 0.000 0.780 143 P CB 0.409 32.147 31.700 0.063 0.000 0.901 144 L N 3.892 125.168 121.223 0.088 0.000 2.417 144 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 144 L C -1.616 175.293 176.870 0.064 0.000 1.158 144 L CA -1.793 53.099 54.840 0.086 0.000 0.819 144 L CB -0.100 42.021 42.059 0.104 0.000 1.112 144 L HN 0.312 nan 8.230 nan 0.000 0.458 145 P HA 0.097 nan 4.420 nan 0.000 0.275 145 P C -1.328 175.996 177.300 0.039 0.000 1.266 145 P CA -0.703 62.420 63.100 0.038 0.000 0.793 145 P CB 0.302 32.016 31.700 0.024 0.000 1.074 146 K N 0.139 120.559 120.400 0.033 0.000 2.412 146 K HA 0.295 4.615 4.320 -0.000 0.000 0.281 146 K C 1.105 177.723 176.600 0.030 0.000 1.027 146 K CA 0.279 56.586 56.287 0.033 0.000 0.989 146 K CB -0.800 31.716 32.500 0.027 0.000 0.935 146 K HN 0.858 nan 8.250 nan 0.000 0.475 147 G N 1.124 109.946 108.800 0.036 0.000 2.258 147 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.233 147 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.233 147 G C 0.649 175.573 174.900 0.039 0.000 1.006 147 G CA 0.171 45.292 45.100 0.035 0.000 0.620 147 G HN 1.435 nan 8.290 nan 0.000 0.511 148 G N -0.749 108.076 108.800 0.042 0.000 2.584 148 G HA2 0.078 4.038 3.960 -0.000 0.000 0.229 148 G HA3 0.078 4.038 3.960 -0.000 0.000 0.229 148 G C -0.290 174.620 174.900 0.017 0.000 1.320 148 G CA -0.066 45.065 45.100 0.051 0.000 0.891 148 G HN 1.323 nan 8.290 nan 0.000 0.573 149 L N 0.519 121.750 121.223 0.014 0.000 2.362 149 L HA 0.703 5.043 4.340 -0.000 0.000 0.271 149 L C 0.181 176.964 176.870 -0.144 0.000 1.002 149 L CA -1.087 53.695 54.840 -0.096 0.000 0.818 149 L CB 2.036 44.059 42.059 -0.060 0.000 1.298 149 L HN 0.542 nan 8.230 nan 0.000 0.420 150 R N 2.817 123.138 120.500 -0.297 0.000 2.437 150 R HA 0.616 4.956 4.340 -0.000 0.000 0.310 150 R C -1.409 174.677 176.300 -0.357 0.000 0.955 150 R CA -0.512 55.477 56.100 -0.184 0.000 0.851 150 R CB 1.803 32.086 30.300 -0.028 0.000 1.161 150 R HN 0.310 nan 8.270 nan 0.000 0.446 151 F N 0.301 120.289 119.950 0.063 0.000 2.561 151 F HA 0.253 4.780 4.527 -0.000 0.000 0.321 151 F C 0.327 176.218 175.800 0.152 0.000 1.065 151 F CA -0.902 57.133 58.000 0.058 0.000 0.934 151 F CB 1.923 40.910 39.000 -0.022 0.000 1.215 151 F HN 0.302 nan 8.300 nan 0.000 0.471 152 D N 2.487 123.067 120.400 0.300 0.000 2.453 152 D HA 0.452 5.092 4.640 -0.000 0.000 0.238 152 D C -1.272 175.011 176.300 -0.029 0.000 1.088 152 D CA -0.305 53.809 54.000 0.190 0.000 0.854 152 D CB 1.280 42.249 40.800 0.282 0.000 1.076 152 D HN 0.385 nan 8.370 nan 0.000 0.533 153 V N 0.802 120.644 119.914 -0.120 0.000 2.919 153 V HA 1.056 5.176 4.120 -0.000 0.000 0.316 153 V C -0.582 175.387 176.094 -0.208 0.000 1.077 153 V CA -0.830 61.320 62.300 -0.249 0.000 0.977 153 V CB 1.303 33.012 31.823 -0.189 0.000 1.039 153 V HN 0.740 nan 8.190 nan 0.000 0.441 154 A N 1.839 124.520 122.820 -0.232 0.000 2.574 154 A HA 1.072 5.392 4.320 -0.000 0.000 0.297 154 A C -0.468 177.085 177.584 -0.051 0.000 1.062 154 A CA -0.175 51.791 52.037 -0.118 0.000 0.686 154 A CB 1.578 20.505 19.000 -0.121 0.000 1.285 154 A HN 2.695 nan 8.150 nan 0.000 0.403 155 A N 1.052 123.869 122.820 -0.005 0.000 2.608 155 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 155 A C -1.761 175.798 177.584 -0.041 0.000 1.066 155 A CA -0.586 51.461 52.037 0.017 0.000 0.676 155 A CB 0.992 20.041 19.000 0.081 0.000 1.277 155 A HN 0.715 nan 8.150 nan 0.000 0.413 156 D N 1.143 121.514 120.400 -0.049 0.000 2.365 156 D HA 0.477 5.116 4.640 -0.000 0.000 0.237 156 D C -0.207 175.990 176.300 -0.171 0.000 1.190 156 D CA 0.487 54.431 54.000 -0.094 0.000 0.867 156 D CB 0.430 41.207 40.800 -0.039 0.000 1.050 156 D HN 0.608 nan 8.370 nan 0.000 0.491 157 C N 2.571 121.636 119.300 -0.392 0.000 2.335 157 C HA 0.594 5.054 4.460 -0.000 0.000 0.363 157 C C -0.159 174.538 174.990 -0.489 0.000 1.198 157 C CA -0.820 57.894 59.018 -0.508 0.000 2.279 157 C CB 0.096 27.400 27.740 -0.726 0.000 2.334 157 C HN 0.555 nan 8.230 nan 0.000 0.559 158 F N 1.920 121.642 119.950 -0.380 0.000 2.547 158 F HA 0.602 5.129 4.527 -0.000 0.000 0.316 158 F C -0.257 175.520 175.800 -0.038 0.000 1.121 158 F CA -0.505 57.386 58.000 -0.183 0.000 0.911 158 F CB 0.773 39.702 39.000 -0.119 0.000 1.179 158 F HN 0.509 nan 8.300 nan 0.000 0.443 159 R N 4.809 124.958 120.500 -0.584 0.000 2.514 159 R HA 0.271 4.611 4.340 -0.000 0.000 0.296 159 R C -0.614 175.324 176.300 -0.603 0.000 1.012 159 R CA -1.007 54.911 56.100 -0.303 0.000 0.897 159 R CB 2.135 32.455 30.300 0.034 0.000 1.184 159 R HN 0.709 nan 8.270 nan 0.000 0.440 160 R N 3.216 123.504 120.500 -0.353 0.000 3.572 160 R HA -0.040 4.300 4.340 -0.000 0.000 0.186 160 R C -0.483 175.751 176.300 -0.111 0.000 1.727 160 R CA 0.478 56.468 56.100 -0.183 0.000 1.267 160 R CB -0.020 30.342 30.300 0.104 0.000 1.318 160 R HN 0.643 nan 8.270 nan 0.000 0.718 161 E N 2.282 122.384 120.200 -0.163 0.000 3.374 161 E HA 0.269 4.619 4.350 -0.000 0.000 0.223 161 E C -2.604 173.942 176.600 -0.091 0.000 1.210 161 E CA -2.203 54.143 56.400 -0.090 0.000 0.987 161 E CB 0.869 30.524 29.700 -0.074 0.000 1.322 161 E HN 0.212 nan 8.360 nan 0.000 0.404 162 P HA -0.013 nan 4.420 nan 0.000 0.264 162 P C -0.347 176.915 177.300 -0.064 0.000 1.193 162 P CA 0.317 63.376 63.100 -0.068 0.000 0.763 162 P CB 1.428 33.103 31.700 -0.042 0.000 0.810 163 S N 1.794 117.447 115.700 -0.078 0.000 2.565 163 S HA 0.348 4.818 4.470 -0.000 0.000 0.269 163 S C 0.323 174.856 174.600 -0.111 0.000 1.153 163 S CA -0.728 57.408 58.200 -0.107 0.000 0.835 163 S CB 1.438 64.600 63.200 -0.063 0.000 1.122 163 S HN 0.245 nan 8.310 nan 0.000 0.462 164 K N 0.608 120.871 120.400 -0.227 0.000 2.393 164 K HA 0.207 4.527 4.320 -0.000 0.000 0.193 164 K C -0.272 176.270 176.600 -0.097 0.000 1.026 164 K CA 0.177 56.382 56.287 -0.138 0.000 1.064 164 K CB -0.054 32.352 32.500 -0.156 0.000 0.833 164 K HN 0.621 nan 8.250 nan 0.000 0.521 165 H N 0.342 119.433 119.070 0.036 0.000 2.722 165 H HA 0.053 4.609 4.556 -0.000 0.000 0.328 165 H C 1.019 176.371 175.328 0.040 0.000 1.067 165 H CA -0.404 55.658 56.048 0.023 0.000 1.447 165 H CB 0.936 30.700 29.762 0.003 0.000 1.469 165 H HN -0.041 nan 8.280 nan 0.000 0.544 166 L N 1.924 123.245 121.223 0.164 0.000 2.353 166 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 166 L C 1.370 178.327 176.870 0.144 0.000 1.133 166 L CA 0.955 55.879 54.840 0.139 0.000 0.798 166 L CB -0.271 41.880 42.059 0.153 0.000 0.922 166 L HN 0.786 nan 8.230 nan 0.000 0.445 167 D N -0.431 120.028 120.400 0.100 0.000 2.349 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.214 167 D C 0.941 177.233 176.300 -0.013 0.000 1.063 167 D CA -0.089 53.937 54.000 0.044 0.000 0.847 167 D CB 0.161 40.960 40.800 -0.002 0.000 0.933 167 D HN 0.149 nan 8.370 nan 0.000 0.513 168 R N 0.839 121.349 120.500 0.017 0.000 2.352 168 R HA 0.434 4.774 4.340 -0.000 0.000 0.304 168 R C -0.928 175.339 176.300 -0.055 0.000 1.104 168 R CA -0.449 55.623 56.100 -0.047 0.000 0.991 168 R CB 0.430 30.733 30.300 0.005 0.000 1.140 168 R HN -0.017 nan 8.270 nan 0.000 0.540 169 L N 2.508 123.667 121.223 -0.106 0.000 2.358 169 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 169 L C 1.136 177.979 176.870 -0.046 0.000 1.032 169 L CA -0.774 54.025 54.840 -0.068 0.000 0.805 169 L CB 1.920 43.993 42.059 0.024 0.000 1.253 169 L HN 0.591 nan 8.230 nan 0.000 0.452 170 Q N -0.353 119.390 119.800 -0.095 0.000 2.259 170 Q HA 0.074 4.414 4.340 -0.000 0.000 0.201 170 Q C 0.269 176.173 176.000 -0.159 0.000 0.938 170 Q CA 0.414 56.069 55.803 -0.247 0.000 0.872 170 Q CB 0.838 29.406 28.738 -0.285 0.000 0.971 170 Q HN 0.569 nan 8.270 nan 0.000 0.494 171 S N 0.367 116.096 115.700 0.048 0.000 2.530 171 S HA 0.568 5.038 4.470 -0.000 0.000 0.322 171 S C -1.172 173.516 174.600 0.147 0.000 1.085 171 S CA -0.790 57.461 58.200 0.084 0.000 1.096 171 S CB 0.206 63.473 63.200 0.112 0.000 0.988 171 S HN 0.230 nan 8.310 nan 0.000 0.466 172 F N 1.733 121.697 119.950 0.024 0.000 2.654 172 F HA 0.755 5.281 4.527 -0.000 0.000 0.308 172 F C -0.889 174.947 175.800 0.060 0.000 1.108 172 F CA -1.405 56.625 58.000 0.050 0.000 0.957 172 F CB 0.861 39.877 39.000 0.028 0.000 1.309 172 F HN 0.267 nan 8.300 nan 0.000 0.446 173 R N 2.360 122.971 120.500 0.184 0.000 2.308 173 R HA 0.592 4.932 4.340 -0.000 0.000 0.305 173 R C -0.822 175.574 176.300 0.161 0.000 1.053 173 R CA -0.364 55.794 56.100 0.096 0.000 0.957 173 R CB 1.175 31.541 30.300 0.109 0.000 1.022 173 R HN 0.923 nan 8.270 nan 0.000 0.461 174 M N 2.514 122.156 119.600 0.071 0.000 2.259 174 M HA 0.451 4.930 4.480 -0.000 0.000 0.304 174 M C -1.068 175.252 176.300 0.033 0.000 1.019 174 M CA -1.043 54.316 55.300 0.099 0.000 0.922 174 M CB 1.511 34.167 32.600 0.092 0.000 1.600 174 M HN 0.392 nan 8.290 nan 0.000 0.433 175 R N 3.519 124.046 120.500 0.045 0.000 2.514 175 R HA 0.561 4.901 4.340 -0.000 0.000 0.301 175 R C -1.563 174.744 176.300 0.012 0.000 0.962 175 R CA -0.070 56.018 56.100 -0.020 0.000 0.882 175 R CB 1.302 31.559 30.300 -0.073 0.000 1.143 175 R HN 0.713 nan 8.270 nan 0.000 0.452 176 E N 3.344 123.469 120.200 -0.125 0.000 2.356 176 E HA 0.249 4.599 4.350 -0.000 0.000 0.275 176 E C -1.334 175.125 176.600 -0.234 0.000 0.904 176 E CA -0.916 55.399 56.400 -0.142 0.000 0.757 176 E CB 1.813 31.470 29.700 -0.072 0.000 1.232 176 E HN 0.387 nan 8.360 nan 0.000 0.442 177 Y N 0.402 120.720 120.300 0.030 0.000 2.331 177 Y HA 0.381 4.931 4.550 -0.000 0.000 0.338 177 Y C -0.176 175.873 175.900 0.249 0.000 0.992 177 Y CA -0.806 57.358 58.100 0.107 0.000 1.121 177 Y CB 1.590 40.006 38.460 -0.073 0.000 1.184 177 Y HN 0.206 nan 8.280 nan 0.000 0.469 178 V N 3.223 123.330 119.914 0.323 0.000 2.495 178 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 178 V C -0.555 175.456 176.094 -0.140 0.000 1.031 178 V CA -1.005 61.375 62.300 0.134 0.000 0.871 178 V CB 1.830 33.725 31.823 0.121 0.000 0.988 178 V HN 0.911 nan 8.190 nan 0.000 0.432 179 C N 7.023 126.048 119.300 -0.458 0.000 2.322 179 C HA 0.750 5.210 4.460 -0.000 0.000 0.324 179 C C -0.343 174.644 174.990 -0.006 0.000 1.284 179 C CA -0.419 58.295 59.018 -0.507 0.000 1.606 179 C CB -0.615 26.452 27.740 -1.122 0.000 2.251 179 C HN 0.814 nan 8.230 nan 0.000 0.502 180 I N 6.473 127.102 120.570 0.099 0.000 2.439 180 I HA 0.691 4.861 4.170 -0.000 0.000 0.285 180 I C 0.563 176.783 176.117 0.172 0.000 1.021 180 I CA 0.218 61.652 61.300 0.224 0.000 1.091 180 I CB 1.403 39.594 38.000 0.318 0.000 1.242 180 I HN 0.934 nan 8.210 nan 0.000 0.439 181 G N 3.531 112.450 108.800 0.198 0.000 2.435 181 G HA2 0.166 4.126 3.960 -0.000 0.000 0.228 181 G HA3 0.166 4.126 3.960 -0.000 0.000 0.228 181 G C -0.917 174.099 174.900 0.193 0.000 1.198 181 G CA -0.415 44.784 45.100 0.165 0.000 0.948 181 G HN 0.328 nan 8.290 nan 0.000 0.487 182 T N 2.235 116.868 114.554 0.132 0.000 2.856 182 T HA 0.399 4.749 4.350 -0.000 0.000 0.306 182 T C -1.320 173.416 174.700 0.061 0.000 1.062 182 T CA -0.310 61.841 62.100 0.084 0.000 1.083 182 T CB 1.546 70.447 68.868 0.054 0.000 0.984 182 T HN 0.157 nan 8.240 nan 0.000 0.542 183 P HA -0.060 nan 4.420 nan 0.000 0.219 183 P C 0.822 178.111 177.300 -0.019 0.000 1.146 183 P CA 0.815 63.856 63.100 -0.099 0.000 0.808 183 P CB 0.203 31.723 31.700 -0.300 0.000 0.779 184 D N -0.736 119.658 120.400 -0.010 0.000 2.097 184 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 184 D C 1.581 177.899 176.300 0.031 0.000 0.984 184 D CA 1.067 55.070 54.000 0.004 0.000 0.826 184 D CB -0.759 40.047 40.800 0.009 0.000 0.973 184 D HN 0.108 nan 8.370 nan 0.000 0.460 185 D N 0.265 120.699 120.400 0.057 0.000 2.106 185 D HA -0.123 4.517 4.640 -0.000 0.000 0.191 185 D C 2.308 178.683 176.300 0.125 0.000 0.997 185 D CA 0.694 54.746 54.000 0.087 0.000 0.834 185 D CB -0.414 40.437 40.800 0.084 0.000 0.956 185 D HN 0.081 nan 8.370 nan 0.000 0.448 186 V N 0.620 120.603 119.914 0.116 0.000 2.295 186 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 186 V C 2.622 178.766 176.094 0.084 0.000 1.049 186 V CA 1.850 64.232 62.300 0.137 0.000 1.024 186 V CB -0.657 31.300 31.823 0.224 0.000 0.648 186 V HN 0.177 nan 8.190 nan 0.000 0.447 187 S N -0.270 115.387 115.700 -0.072 0.000 2.356 187 S HA -0.238 4.231 4.470 -0.000 0.000 0.223 187 S C 1.769 176.374 174.600 0.009 0.000 1.032 187 S CA 1.922 60.054 58.200 -0.114 0.000 1.005 187 S CB -0.472 62.649 63.200 -0.132 0.000 0.867 187 S HN 0.656 nan 8.310 nan 0.000 0.449 188 D N 0.469 120.901 120.400 0.052 0.000 2.104 188 D HA -0.102 4.537 4.640 -0.000 0.000 0.194 188 D C 1.565 177.932 176.300 0.111 0.000 0.994 188 D CA 1.187 55.221 54.000 0.058 0.000 0.830 188 D CB -0.643 40.195 40.800 0.064 0.000 0.959 188 D HN 0.515 nan 8.370 nan 0.000 0.452 189 F N 1.489 121.475 119.950 0.060 0.000 2.091 189 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 189 F C 2.363 178.297 175.800 0.224 0.000 1.103 189 F CA 1.579 59.678 58.000 0.166 0.000 1.228 189 F CB -0.021 39.107 39.000 0.214 0.000 0.984 189 F HN -0.199 nan 8.300 nan 0.000 0.477 190 R N 0.312 120.974 120.500 0.270 0.000 2.115 190 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 190 R C 2.115 178.399 176.300 -0.027 0.000 1.111 190 R CA 1.789 57.980 56.100 0.153 0.000 0.976 190 R CB -0.238 30.173 30.300 0.185 0.000 0.870 190 R HN 0.475 nan 8.270 nan 0.000 0.445 191 E N -0.395 119.767 120.200 -0.065 0.000 2.051 191 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 191 E C 2.156 178.643 176.600 -0.188 0.000 0.979 191 E CA 0.719 57.031 56.400 -0.147 0.000 0.803 191 E CB 0.006 29.638 29.700 -0.114 0.000 0.761 191 E HN 0.231 nan 8.360 nan 0.000 0.451 192 R N 0.002 120.390 120.500 -0.188 0.000 2.103 192 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 192 R C 1.956 177.988 176.300 -0.445 0.000 1.142 192 R CA 1.764 57.677 56.100 -0.312 0.000 0.960 192 R CB -0.250 29.846 30.300 -0.340 0.000 0.858 192 R HN 0.284 nan 8.270 nan 0.000 0.439 193 W N 0.105 121.236 121.300 -0.282 0.000 2.436 193 W HA -0.033 4.627 4.660 -0.000 0.000 0.284 193 W C 2.174 178.565 176.519 -0.213 0.000 1.225 193 W CA 0.656 57.871 57.345 -0.218 0.000 1.271 193 W CB -0.042 29.239 29.460 -0.297 0.000 1.114 193 W HN 0.056 nan 8.180 nan 0.000 0.559 194 M N -0.675 118.766 119.600 -0.266 0.000 2.296 194 M HA -0.182 4.298 4.480 -0.000 0.000 0.265 194 M C 1.668 177.753 176.300 -0.359 0.000 1.064 194 M CA 1.033 55.940 55.300 -0.655 0.000 1.109 194 M CB -0.440 31.675 32.600 -0.808 0.000 1.396 194 M HN -0.138 nan 8.290 nan 0.000 0.430 195 V N -0.400 119.366 119.914 -0.247 0.000 2.302 195 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 195 V C 2.273 178.293 176.094 -0.124 0.000 1.036 195 V CA 1.593 63.787 62.300 -0.176 0.000 1.020 195 V CB -0.579 31.136 31.823 -0.179 0.000 0.657 195 V HN 0.396 nan 8.190 nan 0.000 0.453 196 R N -0.099 120.301 120.500 -0.166 0.000 2.083 196 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 196 R C 2.379 178.713 176.300 0.057 0.000 1.137 196 R CA 1.646 57.667 56.100 -0.131 0.000 0.951 196 R CB -0.559 29.459 30.300 -0.470 0.000 0.851 196 R HN 0.532 nan 8.270 nan 0.000 0.434 197 A N 0.663 123.628 122.820 0.241 0.000 1.940 197 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 197 A C 2.002 179.601 177.584 0.025 0.000 1.176 197 A CA 1.384 53.613 52.037 0.321 0.000 0.631 197 A CB -0.404 18.933 19.000 0.561 0.000 0.814 197 A HN 0.412 nan 8.150 nan 0.000 0.446 198 Q N -0.885 118.876 119.800 -0.066 0.000 2.079 198 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 198 Q C 2.444 178.420 176.000 -0.041 0.000 0.974 198 Q CA 1.219 56.921 55.803 -0.168 0.000 0.840 198 Q CB -0.350 28.414 28.738 0.043 0.000 0.898 198 Q HN 0.690 nan 8.270 nan 0.000 0.430 199 A N 0.833 123.654 122.820 0.003 0.000 1.933 199 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 199 A C 2.005 179.594 177.584 0.008 0.000 1.175 199 A CA 1.074 53.128 52.037 0.029 0.000 0.628 199 A CB -0.561 18.451 19.000 0.019 0.000 0.814 199 A HN 0.288 nan 8.150 nan 0.000 0.444 200 I N -0.323 120.218 120.570 -0.047 0.000 2.163 200 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 200 I C 2.982 179.068 176.117 -0.050 0.000 1.081 200 I CA 1.115 62.365 61.300 -0.082 0.000 1.353 200 I CB -0.363 37.561 38.000 -0.127 0.000 1.054 200 I HN 0.342 nan 8.210 nan 0.000 0.407 201 A N 0.438 123.186 122.820 -0.120 0.000 1.972 201 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 201 A C 2.413 180.049 177.584 0.087 0.000 1.169 201 A CA 1.627 53.579 52.037 -0.143 0.000 0.635 201 A CB -0.616 18.028 19.000 -0.594 0.000 0.810 201 A HN 0.320 nan 8.150 nan 0.000 0.446 202 R N -0.464 120.142 120.500 0.176 0.000 2.062 202 R HA -0.133 4.206 4.340 -0.000 0.000 0.231 202 R C 1.574 177.949 176.300 0.125 0.000 1.136 202 R CA 1.631 57.880 56.100 0.248 0.000 0.948 202 R CB -0.307 30.128 30.300 0.226 0.000 0.845 202 R HN 0.427 nan 8.270 nan 0.000 0.430 203 D N 0.588 121.035 120.400 0.078 0.000 2.158 203 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 203 D C 1.658 177.980 176.300 0.037 0.000 0.995 203 D CA 1.110 55.141 54.000 0.052 0.000 0.846 203 D CB -0.056 40.771 40.800 0.046 0.000 0.941 203 D HN 0.277 nan 8.370 nan 0.000 0.456 204 L N -0.528 120.719 121.223 0.040 0.000 2.610 204 L HA 0.112 4.452 4.340 -0.000 0.000 0.232 204 L C 1.364 178.302 176.870 0.114 0.000 1.149 204 L CA 0.348 55.205 54.840 0.029 0.000 0.872 204 L CB -0.239 41.831 42.059 0.017 0.000 0.992 204 L HN 0.108 nan 8.230 nan 0.000 0.447 205 G N 0.719 109.595 108.800 0.126 0.000 2.176 205 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 205 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 205 G C 0.048 175.015 174.900 0.112 0.000 1.024 205 G CA -0.056 45.147 45.100 0.171 0.000 0.755 205 G HN 0.259 nan 8.290 nan 0.000 0.507 206 L N 0.369 121.670 121.223 0.130 0.000 2.357 206 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 206 L C 0.756 177.759 176.870 0.222 0.000 1.080 206 L CA -0.695 54.216 54.840 0.118 0.000 0.803 206 L CB 1.561 43.697 42.059 0.128 0.000 1.174 206 L HN 0.076 nan 8.230 nan 0.000 0.443 207 T N 3.246 117.876 114.554 0.126 0.000 2.771 207 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 207 T C -0.525 174.272 174.700 0.163 0.000 0.954 207 T CA -0.128 62.003 62.100 0.052 0.000 1.045 207 T CB 0.318 69.180 68.868 -0.010 0.000 0.917 207 T HN 0.413 nan 8.240 nan 0.000 0.484 208 F N 0.861 120.823 119.950 0.019 0.000 2.789 208 F HA 0.857 5.384 4.527 -0.000 0.000 0.319 208 F C -0.973 174.847 175.800 0.033 0.000 1.168 208 F CA -1.767 56.252 58.000 0.033 0.000 0.934 208 F CB 1.544 40.573 39.000 0.048 0.000 1.375 208 F HN 0.560 nan 8.300 nan 0.000 0.480 209 R N 0.569 121.231 120.500 0.270 0.000 2.604 209 R HA 0.753 5.093 4.340 -0.000 0.000 0.270 209 R C -2.618 173.856 176.300 0.289 0.000 1.052 209 R CA -0.992 55.218 56.100 0.183 0.000 0.902 209 R CB 1.818 32.159 30.300 0.069 0.000 1.233 209 R HN 0.625 nan 8.270 nan 0.000 0.455 210 V N 2.565 122.625 119.914 0.245 0.000 2.407 210 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 210 V C -0.501 175.694 176.094 0.169 0.000 1.037 210 V CA -0.124 62.299 62.300 0.205 0.000 0.900 210 V CB 1.301 33.177 31.823 0.089 0.000 0.983 210 V HN 0.805 nan 8.190 nan 0.000 0.459 211 D N 2.111 122.653 120.400 0.237 0.000 2.596 211 D HA 0.380 5.020 4.640 -0.000 0.000 0.234 211 D C -0.915 175.574 176.300 0.315 0.000 1.181 211 D CA -0.564 53.589 54.000 0.254 0.000 0.856 211 D CB 1.650 42.589 40.800 0.231 0.000 1.498 211 D HN 0.366 nan 8.370 nan 0.000 0.446 212 Y N 0.319 120.754 120.300 0.225 0.000 2.578 212 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 212 Y C 0.975 176.854 175.900 -0.036 0.000 1.231 212 Y CA 0.097 58.143 58.100 -0.089 0.000 1.461 212 Y CB 0.636 39.048 38.460 -0.080 0.000 1.323 212 Y HN 0.380 nan 8.280 nan 0.000 0.590 213 A N 1.078 123.926 122.820 0.048 0.000 2.588 213 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 213 A C -1.059 176.554 177.584 0.048 0.000 1.136 213 A CA -0.527 51.548 52.037 0.063 0.000 0.681 213 A CB 1.234 20.275 19.000 0.069 0.000 1.282 213 A HN 0.726 nan 8.150 nan 0.000 0.421 214 S N 0.046 115.782 115.700 0.060 0.000 2.595 214 S HA 0.703 5.173 4.470 -0.000 0.000 0.281 214 S C -1.404 173.204 174.600 0.014 0.000 1.117 214 S CA -0.835 57.416 58.200 0.085 0.000 0.873 214 S CB 1.634 64.916 63.200 0.137 0.000 1.108 214 S HN 0.571 nan 8.310 nan 0.000 0.477 215 D N 2.393 122.740 120.400 -0.089 0.000 2.341 215 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 215 D C -2.135 174.024 176.300 -0.235 0.000 1.106 215 D CA -1.290 52.547 54.000 -0.272 0.000 0.905 215 D CB 0.993 41.496 40.800 -0.496 0.000 1.202 215 D HN 0.344 nan 8.370 nan 0.000 0.426 216 P HA 0.116 nan 4.420 nan 0.000 0.230 216 P C -0.497 177.022 177.300 0.366 0.000 1.791 216 P CA -0.322 62.862 63.100 0.140 0.000 1.020 216 P CB -0.842 30.903 31.700 0.074 0.000 1.977 217 F N 1.485 121.590 119.950 0.259 0.000 2.578 217 F HA 0.101 4.628 4.527 -0.000 0.000 0.376 217 F C 1.334 177.135 175.800 0.001 0.000 1.085 217 F CA -0.110 57.824 58.000 -0.111 0.000 1.260 217 F CB -0.121 38.755 39.000 -0.208 0.000 1.095 217 F HN 0.135 nan 8.300 nan 0.000 0.573 218 F N 2.935 122.886 119.950 0.002 0.000 2.518 218 F HA 0.471 4.998 4.527 -0.000 0.000 0.359 218 F C 0.834 176.631 175.800 -0.005 0.000 1.118 218 F CA 0.680 58.689 58.000 0.016 0.000 1.287 218 F CB 0.035 39.032 39.000 -0.006 0.000 1.132 218 F HN 0.769 nan 8.300 nan 0.000 0.587 219 G N 5.525 113.805 108.800 -0.868 0.000 2.698 219 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 219 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 219 G C 0.646 175.366 174.900 -0.299 0.000 1.352 219 G CA -0.189 44.501 45.100 -0.682 0.000 0.879 219 G HN 0.708 nan 8.290 nan 0.000 0.567 220 R N -0.462 119.903 120.500 -0.226 0.000 2.080 220 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 220 R C 2.872 179.100 176.300 -0.119 0.000 1.137 220 R CA 2.081 58.097 56.100 -0.140 0.000 0.943 220 R CB -1.598 28.635 30.300 -0.112 0.000 0.846 220 R HN 0.699 nan 8.270 nan 0.000 0.431 221 V N 0.354 120.193 119.914 -0.125 0.000 2.407 221 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 221 V C 2.484 178.487 176.094 -0.153 0.000 1.055 221 V CA 1.832 64.053 62.300 -0.132 0.000 1.049 221 V CB -1.442 30.301 31.823 -0.133 0.000 0.662 221 V HN 0.417 nan 8.190 nan 0.000 0.455 222 G N -0.900 107.828 108.800 -0.120 0.000 2.469 222 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 222 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 222 G C 1.544 176.454 174.900 0.016 0.000 1.136 222 G CA 0.815 45.897 45.100 -0.031 0.000 0.759 222 G HN 0.519 nan 8.290 nan 0.000 0.562 223 Q N -0.624 119.160 119.800 -0.026 0.000 2.084 223 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 223 Q C 2.729 178.714 176.000 -0.025 0.000 0.978 223 Q CA 1.155 56.953 55.803 -0.008 0.000 0.844 223 Q CB -0.199 28.519 28.738 -0.032 0.000 0.898 223 Q HN 0.514 nan 8.270 nan 0.000 0.426 224 M N 0.189 119.745 119.600 -0.073 0.000 2.132 224 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 224 M C 2.036 178.257 176.300 -0.130 0.000 1.065 224 M CA 1.475 56.720 55.300 -0.092 0.000 1.122 224 M CB -0.113 32.423 32.600 -0.106 0.000 1.365 224 M HN 0.036 nan 8.290 nan 0.000 0.411 225 K N 0.209 120.470 120.400 -0.231 0.000 2.057 225 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 225 K C 2.097 178.566 176.600 -0.219 0.000 1.049 225 K CA 1.442 57.457 56.287 -0.453 0.000 0.931 225 K CB -0.266 31.618 32.500 -1.027 0.000 0.714 225 K HN 0.285 nan 8.250 nan 0.000 0.440 226 A N 1.024 123.900 122.820 0.094 0.000 1.858 226 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 226 A C 2.387 180.048 177.584 0.129 0.000 1.190 226 A CA 1.462 53.677 52.037 0.298 0.000 0.617 226 A CB -0.789 18.369 19.000 0.263 0.000 0.827 226 A HN 0.070 nan 8.150 nan 0.000 0.443 227 V N 0.157 120.100 119.914 0.049 0.000 2.332 227 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 227 V C 2.839 178.933 176.094 -0.001 0.000 1.055 227 V CA 2.455 64.763 62.300 0.013 0.000 1.038 227 V CB -0.747 31.071 31.823 -0.008 0.000 0.651 227 V HN 0.591 nan 8.190 nan 0.000 0.450 228 S N -1.009 114.677 115.700 -0.022 0.000 2.355 228 S HA -0.268 4.202 4.470 -0.000 0.000 0.222 228 S C 1.960 176.560 174.600 -0.001 0.000 1.031 228 S CA 1.665 59.846 58.200 -0.031 0.000 0.993 228 S CB -0.338 62.817 63.200 -0.075 0.000 0.859 228 S HN 0.676 nan 8.310 nan 0.000 0.453 229 Q N 1.153 120.972 119.800 0.032 0.000 2.084 229 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 229 Q C 2.074 178.115 176.000 0.068 0.000 0.978 229 Q CA 1.516 57.371 55.803 0.086 0.000 0.844 229 Q CB -0.096 28.774 28.738 0.220 0.000 0.898 229 Q HN 0.308 nan 8.270 nan 0.000 0.426 230 K N 0.345 120.781 120.400 0.060 0.000 2.020 230 K HA -0.247 4.072 4.320 -0.000 0.000 0.212 230 K C 2.032 178.631 176.600 -0.002 0.000 1.050 230 K CA 1.982 58.287 56.287 0.029 0.000 0.929 230 K CB -0.163 32.352 32.500 0.024 0.000 0.714 230 K HN 0.075 nan 8.250 nan 0.000 0.443 231 Q N 0.309 120.105 119.800 -0.007 0.000 2.187 231 Q HA 0.014 4.354 4.340 -0.000 0.000 0.199 231 Q C 1.632 177.648 176.000 0.026 0.000 0.957 231 Q CA 1.419 57.212 55.803 -0.016 0.000 0.857 231 Q CB 0.208 28.933 28.738 -0.022 0.000 0.929 231 Q HN 0.439 nan 8.270 nan 0.000 0.453 232 Q N -0.160 119.665 119.800 0.042 0.000 2.472 232 Q HA -0.033 4.307 4.340 -0.000 0.000 0.208 232 Q C -0.393 175.677 176.000 0.116 0.000 0.958 232 Q CA 0.373 56.221 55.803 0.075 0.000 0.932 232 Q CB 0.292 29.066 28.738 0.060 0.000 1.007 232 Q HN 0.384 nan 8.270 nan 0.000 0.508 233 Q N -0.669 119.181 119.800 0.085 0.000 2.468 233 Q HA -0.216 4.124 4.340 -0.000 0.000 0.289 233 Q C 0.363 176.384 176.000 0.034 0.000 1.299 233 Q CA 0.161 55.980 55.803 0.026 0.000 0.838 233 Q CB -1.914 26.950 28.738 0.209 0.000 1.195 233 Q HN 0.450 nan 8.270 nan 0.000 0.456 234 L N -0.609 120.660 121.223 0.077 0.000 2.478 234 L HA 0.083 4.423 4.340 -0.000 0.000 0.223 234 L C 0.980 177.933 176.870 0.138 0.000 1.140 234 L CA 0.927 55.866 54.840 0.165 0.000 0.842 234 L CB 0.093 42.227 42.059 0.126 0.000 0.953 234 L HN 0.115 nan 8.230 nan 0.000 0.452 235 K N 0.190 120.576 120.400 -0.022 0.000 2.565 235 K HA 0.402 4.722 4.320 -0.000 0.000 0.249 235 K C -1.569 174.912 176.600 -0.198 0.000 0.958 235 K CA -0.482 55.806 56.287 0.003 0.000 0.806 235 K CB 1.481 34.020 32.500 0.065 0.000 1.194 235 K HN -0.267 nan 8.250 nan 0.000 0.434 236 F N 1.604 121.693 119.950 0.231 0.000 2.523 236 F HA 0.473 5.000 4.527 -0.000 0.000 0.329 236 F C 0.184 176.167 175.800 0.305 0.000 1.061 236 F CA -0.519 57.627 58.000 0.243 0.000 0.967 236 F CB 1.997 41.115 39.000 0.198 0.000 1.218 236 F HN 0.401 nan 8.300 nan 0.000 0.480 237 E N 1.463 121.926 120.200 0.439 0.000 2.340 237 E HA 0.427 4.777 4.350 -0.000 0.000 0.273 237 E C -1.655 175.136 176.600 0.320 0.000 0.891 237 E CA -1.025 55.531 56.400 0.260 0.000 0.757 237 E CB 3.184 32.960 29.700 0.127 0.000 1.231 237 E HN 0.472 nan 8.360 nan 0.000 0.439 238 L N 4.103 125.472 121.223 0.243 0.000 2.262 238 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 238 L C -1.597 175.363 176.870 0.149 0.000 1.035 238 L CA -0.427 54.551 54.840 0.230 0.000 0.820 238 L CB 0.228 42.380 42.059 0.156 0.000 1.204 238 L HN 0.408 nan 8.230 nan 0.000 0.424 239 L N 6.324 127.660 121.223 0.188 0.000 2.295 239 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 239 L C -0.423 176.545 176.870 0.164 0.000 1.035 239 L CA -0.240 54.682 54.840 0.137 0.000 0.806 239 L CB 1.528 43.657 42.059 0.116 0.000 1.214 239 L HN 0.508 nan 8.230 nan 0.000 0.426 240 I N 4.088 124.725 120.570 0.112 0.000 2.406 240 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 240 I C -2.322 173.829 176.117 0.056 0.000 0.999 240 I CA -2.147 59.220 61.300 0.112 0.000 1.124 240 I CB 2.153 40.216 38.000 0.105 0.000 1.289 240 I HN 0.316 nan 8.210 nan 0.000 0.441 241 P HA 0.109 nan 4.420 nan 0.000 0.270 241 P C -0.104 177.186 177.300 -0.017 0.000 1.242 241 P CA -0.099 63.017 63.100 0.026 0.000 0.768 241 P CB 0.895 32.624 31.700 0.048 0.000 0.820 242 L N 3.952 125.096 121.223 -0.131 0.000 2.519 242 L HA 0.223 4.563 4.340 -0.000 0.000 0.194 242 L C 2.257 178.910 176.870 -0.363 0.000 1.072 242 L CA 1.452 56.056 54.840 -0.393 0.000 0.845 242 L CB -0.654 41.240 42.059 -0.274 0.000 1.138 242 L HN 0.283 nan 8.230 nan 0.000 0.487 243 R N -0.844 119.550 120.500 -0.176 0.000 2.254 243 R HA 0.286 4.626 4.340 -0.000 0.000 0.193 243 R C 0.060 176.334 176.300 -0.043 0.000 0.929 243 R CA 0.720 56.754 56.100 -0.110 0.000 1.038 243 R CB 0.320 30.529 30.300 -0.152 0.000 1.009 243 R HN 0.318 nan 8.270 nan 0.000 0.512 244 S N -0.776 114.902 115.700 -0.036 0.000 2.565 244 S HA 0.252 4.722 4.470 -0.000 0.000 0.269 244 S C -0.239 174.363 174.600 0.004 0.000 1.153 244 S CA -1.013 57.183 58.200 -0.006 0.000 0.835 244 S CB 2.109 65.301 63.200 -0.013 0.000 1.122 244 S HN 0.169 nan 8.310 nan 0.000 0.462 245 E N 0.630 120.840 120.200 0.015 0.000 2.285 245 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 245 E C 1.285 177.894 176.600 0.015 0.000 0.997 245 E CA 0.805 57.216 56.400 0.018 0.000 0.845 245 E CB 0.015 29.725 29.700 0.017 0.000 0.782 245 E HN 0.751 nan 8.360 nan 0.000 0.491 246 E N 0.882 121.088 120.200 0.010 0.000 2.046 246 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 246 E C 0.529 177.135 176.600 0.009 0.000 0.982 246 E CA 0.754 57.160 56.400 0.010 0.000 0.800 246 E CB 0.093 29.797 29.700 0.007 0.000 0.756 246 E HN 0.168 nan 8.360 nan 0.000 0.449 247 Q N 1.429 121.228 119.800 -0.001 0.000 2.626 247 Q HA 0.221 4.561 4.340 -0.000 0.000 0.239 247 Q C -2.391 173.601 176.000 -0.014 0.000 1.101 247 Q CA -1.843 53.956 55.803 -0.007 0.000 0.918 247 Q CB 1.334 30.059 28.738 -0.022 0.000 1.151 247 Q HN 0.110 nan 8.270 nan 0.000 0.531 248 P HA 0.094 nan 4.420 nan 0.000 0.274 248 P C -0.446 176.852 177.300 -0.003 0.000 1.256 248 P CA -0.290 62.814 63.100 0.007 0.000 0.795 248 P CB 0.951 32.674 31.700 0.038 0.000 1.038 249 T N 0.288 114.838 114.554 -0.008 0.000 2.795 249 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 249 T C 0.045 174.744 174.700 -0.003 0.000 0.980 249 T CA -0.298 61.789 62.100 -0.021 0.000 1.012 249 T CB 0.801 69.644 68.868 -0.042 0.000 0.936 249 T HN 0.447 nan 8.240 nan 0.000 0.457 250 A N 1.810 124.619 122.820 -0.019 0.000 2.444 250 A HA 0.301 4.621 4.320 -0.000 0.000 0.287 250 A C 1.196 178.752 177.584 -0.046 0.000 1.195 250 A CA -0.581 51.443 52.037 -0.021 0.000 0.858 250 A CB -0.713 18.265 19.000 -0.036 0.000 1.117 250 A HN 1.088 nan 8.150 nan 0.000 0.521 251 C N 1.969 121.251 119.300 -0.029 0.000 2.865 251 C HA 0.401 4.861 4.460 -0.000 0.000 0.280 251 C C 0.778 175.726 174.990 -0.069 0.000 1.255 251 C CA 0.149 59.151 59.018 -0.027 0.000 1.705 251 C CB -1.427 26.320 27.740 0.012 0.000 2.080 251 C HN 0.787 nan 8.230 nan 0.000 0.591 252 M N -0.556 118.955 119.600 -0.147 0.000 2.531 252 M HA 0.362 4.842 4.480 -0.000 0.000 0.286 252 M C -1.043 174.955 176.300 -0.503 0.000 1.232 252 M CA 0.238 55.312 55.300 -0.377 0.000 0.877 252 M CB 2.187 34.531 32.600 -0.426 0.000 1.726 252 M HN -0.166 nan 8.290 nan 0.000 0.463 253 S N 1.023 116.266 115.700 -0.762 0.000 2.536 253 S HA 0.824 5.294 4.470 -0.000 0.000 0.287 253 S C -1.656 172.404 174.600 -0.900 0.000 1.101 253 S CA -0.566 57.277 58.200 -0.596 0.000 0.950 253 S CB 1.232 64.275 63.200 -0.262 0.000 1.056 253 S HN 0.489 nan 8.310 nan 0.000 0.481 254 F N 2.635 122.624 119.950 0.065 0.000 2.513 254 F HA 0.452 4.979 4.527 -0.000 0.000 0.358 254 F C 0.239 176.149 175.800 0.183 0.000 1.118 254 F CA -0.895 57.177 58.000 0.119 0.000 1.037 254 F CB 0.980 40.076 39.000 0.160 0.000 1.276 254 F HN 0.328 nan 8.300 nan 0.000 0.446 255 N N 2.217 121.066 118.700 0.248 0.000 2.372 255 N HA 0.180 4.920 4.740 -0.000 0.000 0.291 255 N C -1.730 173.838 175.510 0.097 0.000 1.024 255 N CA -0.580 52.585 53.050 0.192 0.000 0.873 255 N CB 2.496 41.109 38.487 0.211 0.000 1.206 255 N HN 0.461 nan 8.380 nan 0.000 0.486 256 Y N 1.716 122.003 120.300 -0.022 0.000 2.345 256 Y HA 0.257 4.807 4.550 -0.000 0.000 0.331 256 Y C 0.442 176.327 175.900 -0.025 0.000 0.959 256 Y CA -0.992 57.083 58.100 -0.043 0.000 1.204 256 Y CB 0.166 38.705 38.460 0.132 0.000 1.135 256 Y HN 0.559 nan 8.280 nan 0.000 0.477 257 H N 4.478 123.625 119.070 0.128 0.000 2.539 257 H HA 0.291 4.847 4.556 -0.000 0.000 0.267 257 H C 0.998 176.147 175.328 -0.299 0.000 0.982 257 H CA 0.436 56.477 56.048 -0.012 0.000 1.146 257 H CB 0.301 30.206 29.762 0.238 0.000 1.382 257 H HN 0.643 nan 8.280 nan 0.000 0.577 258 R N 0.191 120.283 120.500 -0.679 0.000 3.910 258 R HA -0.212 4.128 4.340 -0.000 0.000 0.415 258 R C 1.048 176.876 176.300 -0.786 0.000 0.241 258 R CA 1.621 57.258 56.100 -0.771 0.000 1.327 258 R CB -0.856 29.146 30.300 -0.495 0.000 1.012 258 R HN 0.499 nan 8.270 nan 0.000 0.557 259 E N 1.658 121.389 120.200 -0.781 0.000 2.465 259 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 259 E C 1.213 177.665 176.600 -0.247 0.000 1.028 259 E CA 0.915 57.003 56.400 -0.520 0.000 0.899 259 E CB -0.163 29.307 29.700 -0.383 0.000 1.032 259 E HN 0.672 nan 8.360 nan 0.000 0.468 260 H N 1.205 120.081 119.070 -0.323 0.000 2.265 260 H HA -0.190 4.366 4.556 -0.000 0.000 0.293 260 H C 0.896 175.987 175.328 -0.396 0.000 1.089 260 H CA 2.772 58.577 56.048 -0.404 0.000 1.244 260 H CB -0.377 29.049 29.762 -0.560 0.000 1.355 260 H HN 0.178 nan 8.280 nan 0.000 0.485 261 F N -0.200 119.530 119.950 -0.367 0.000 2.325 261 F HA 0.111 4.638 4.527 -0.000 0.000 0.299 261 F C 2.786 178.529 175.800 -0.095 0.000 1.090 261 F CA 0.917 58.714 58.000 -0.339 0.000 1.392 261 F CB -0.788 37.798 39.000 -0.690 0.000 1.053 261 F HN 0.337 nan 8.300 nan 0.000 0.521 262 G N -0.515 108.323 108.800 0.063 0.000 2.421 262 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 262 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 262 G C 1.756 176.674 174.900 0.031 0.000 1.171 262 G CA 1.520 46.677 45.100 0.096 0.000 0.775 262 G HN 0.284 nan 8.290 nan 0.000 0.543 263 T N 0.872 115.379 114.554 -0.078 0.000 2.701 263 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 263 T C 2.672 177.261 174.700 -0.185 0.000 1.040 263 T CA 1.765 63.796 62.100 -0.115 0.000 1.147 263 T CB -0.614 68.168 68.868 -0.143 0.000 0.865 263 T HN 0.265 nan 8.240 nan 0.000 0.426 264 T N 0.392 114.744 114.554 -0.337 0.000 2.665 264 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 264 T C 1.261 175.581 174.700 -0.633 0.000 1.035 264 T CA 1.398 63.171 62.100 -0.544 0.000 1.151 264 T CB -0.355 68.076 68.868 -0.727 0.000 0.862 264 T HN 0.587 nan 8.240 nan 0.000 0.438 265 W N 0.330 121.618 121.300 -0.021 0.000 3.220 265 W HA 0.467 5.126 4.660 -0.000 0.000 0.328 265 W C 1.409 177.946 176.519 0.030 0.000 1.205 265 W CA -0.194 57.168 57.345 0.028 0.000 1.773 265 W CB 0.060 29.568 29.460 0.081 0.000 1.086 265 W HN 0.335 nan 8.180 nan 0.000 0.622 266 G N 1.939 110.815 108.800 0.127 0.000 2.295 266 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 266 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 266 G C -0.203 174.783 174.900 0.143 0.000 1.055 266 G CA -0.324 44.837 45.100 0.102 0.000 0.922 266 G HN 0.233 nan 8.290 nan 0.000 0.503 267 I N 0.492 121.166 120.570 0.173 0.000 2.371 267 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 267 I C 0.394 176.597 176.117 0.143 0.000 1.028 267 I CA -0.361 61.045 61.300 0.177 0.000 1.345 267 I CB 1.057 39.191 38.000 0.222 0.000 1.407 267 I HN 0.069 nan 8.210 nan 0.000 0.501 268 Q N 4.774 124.650 119.800 0.126 0.000 2.282 268 Q HA 0.339 4.679 4.340 -0.000 0.000 0.260 268 Q C -0.771 175.296 176.000 0.112 0.000 0.964 268 Q CA -0.861 55.008 55.803 0.109 0.000 0.880 268 Q CB 2.026 30.816 28.738 0.087 0.000 1.286 268 Q HN 0.472 nan 8.270 nan 0.000 0.445 269 D N 0.787 121.254 120.400 0.112 0.000 2.335 269 D HA 0.046 4.685 4.640 -0.000 0.000 0.236 269 D C 0.978 177.326 176.300 0.081 0.000 1.297 269 D CA 0.291 54.353 54.000 0.104 0.000 0.906 269 D CB 0.754 41.612 40.800 0.097 0.000 1.164 269 D HN 0.642 nan 8.370 nan 0.000 0.469 270 A N 1.255 124.117 122.820 0.071 0.000 1.969 270 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 270 A C 1.249 178.863 177.584 0.050 0.000 1.169 270 A CA 1.510 53.581 52.037 0.056 0.000 0.635 270 A CB -0.566 18.463 19.000 0.048 0.000 0.810 270 A HN 0.638 nan 8.150 nan 0.000 0.445 271 N N -1.172 117.559 118.700 0.052 0.000 2.322 271 N HA 0.317 5.056 4.740 -0.000 0.000 0.216 271 N C 0.831 176.371 175.510 0.050 0.000 1.144 271 N CA 0.687 53.764 53.050 0.046 0.000 0.830 271 N CB -0.405 38.106 38.487 0.040 0.000 1.034 271 N HN 0.539 nan 8.380 nan 0.000 0.484 272 G N -0.818 108.016 108.800 0.056 0.000 2.187 272 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 272 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 272 G C -0.154 174.784 174.900 0.063 0.000 1.000 272 G CA 0.625 45.759 45.100 0.057 0.000 0.718 272 G HN 0.572 nan 8.290 nan 0.000 0.519 273 E N 0.469 120.714 120.200 0.075 0.000 2.283 273 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 273 E C -2.202 174.465 176.600 0.111 0.000 1.031 273 E CA -2.296 54.156 56.400 0.087 0.000 0.868 273 E CB 0.866 30.620 29.700 0.091 0.000 1.094 273 E HN 0.084 nan 8.360 nan 0.000 0.401 274 P HA 0.078 nan 4.420 nan 0.000 0.263 274 P C -1.222 176.190 177.300 0.187 0.000 1.195 274 P CA 0.099 63.267 63.100 0.114 0.000 0.762 274 P CB 0.603 32.344 31.700 0.068 0.000 0.799 275 A N 4.343 127.274 122.820 0.184 0.000 2.483 275 A HA 0.110 4.430 4.320 -0.000 0.000 0.238 275 A C 0.153 177.904 177.584 0.279 0.000 1.070 275 A CA 0.082 52.268 52.037 0.248 0.000 0.770 275 A CB -0.279 18.854 19.000 0.221 0.000 1.008 275 A HN 0.576 nan 8.150 nan 0.000 0.497 276 H N 0.182 119.369 119.070 0.194 0.000 2.472 276 H HA 0.508 5.064 4.556 -0.000 0.000 0.335 276 H C 0.213 175.727 175.328 0.311 0.000 1.136 276 H CA 0.569 56.769 56.048 0.252 0.000 1.264 276 H CB 1.614 31.571 29.762 0.324 0.000 1.486 276 H HN 0.837 nan 8.280 nan 0.000 0.517 277 T N 0.176 114.991 114.554 0.436 0.000 2.906 277 T HA 0.673 5.023 4.350 -0.000 0.000 0.295 277 T C -0.055 174.933 174.700 0.480 0.000 1.061 277 T CA -0.943 61.465 62.100 0.515 0.000 1.000 277 T CB 2.280 71.524 68.868 0.627 0.000 1.103 277 T HN 0.731 nan 8.240 nan 0.000 0.486 278 G N -0.247 108.758 108.800 0.342 0.000 2.704 278 G HA2 0.653 4.612 3.960 -0.000 0.000 0.293 278 G HA3 0.653 4.612 3.960 -0.000 0.000 0.293 278 G C -0.800 174.267 174.900 0.278 0.000 1.421 278 G CA -0.431 44.754 45.100 0.141 0.000 0.870 278 G HN 1.677 nan 8.290 nan 0.000 0.492 279 C N -0.750 118.733 119.300 0.305 0.000 2.985 279 C HA 0.821 5.281 4.460 -0.000 0.000 0.314 279 C C -0.569 174.562 174.990 0.236 0.000 1.215 279 C CA -1.084 58.149 59.018 0.359 0.000 1.414 279 C CB 1.015 28.941 27.740 0.310 0.000 1.842 279 C HN 1.081 nan 8.230 nan 0.000 0.477 280 V N 3.113 123.092 119.914 0.108 0.000 2.347 280 V HA 0.762 4.882 4.120 -0.000 0.000 0.280 280 V C 0.422 176.198 176.094 -0.529 0.000 1.021 280 V CA 0.480 62.607 62.300 -0.288 0.000 0.847 280 V CB 0.778 32.360 31.823 -0.402 0.000 0.990 280 V HN 1.613 nan 8.190 nan 0.000 0.444 281 A N 7.009 129.468 122.820 -0.601 0.000 2.305 281 A HA 0.866 5.186 4.320 -0.000 0.000 0.322 281 A C -1.027 176.148 177.584 -0.682 0.000 1.187 281 A CA -0.441 51.314 52.037 -0.471 0.000 0.825 281 A CB 0.626 19.488 19.000 -0.230 0.000 1.164 281 A HN 0.805 nan 8.150 nan 0.000 0.498 282 F N 1.339 121.180 119.950 -0.181 0.000 2.449 282 F HA 0.505 5.032 4.527 -0.000 0.000 0.342 282 F C 1.059 176.820 175.800 -0.065 0.000 1.127 282 F CA -0.551 57.365 58.000 -0.141 0.000 0.975 282 F CB 2.151 41.061 39.000 -0.150 0.000 1.146 282 F HN 0.645 nan 8.300 nan 0.000 0.444 283 G N 4.556 113.419 108.800 0.104 0.000 2.621 283 G HA2 0.233 4.193 3.960 -0.000 0.000 0.306 283 G HA3 0.233 4.193 3.960 -0.000 0.000 0.306 283 G C 0.968 175.950 174.900 0.136 0.000 0.893 283 G CA -0.441 44.725 45.100 0.111 0.000 1.486 283 G HN 0.504 nan 8.290 nan 0.000 0.477 284 M N 1.247 120.941 119.600 0.156 0.000 2.106 284 M HA -0.084 4.396 4.480 -0.000 0.000 0.259 284 M C 1.785 178.177 176.300 0.153 0.000 1.068 284 M CA 1.234 56.607 55.300 0.121 0.000 1.100 284 M CB -0.603 32.055 32.600 0.097 0.000 1.351 284 M HN 0.412 nan 8.290 nan 0.000 0.404 285 D N -0.622 119.924 120.400 0.243 0.000 2.149 285 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 285 D C 2.248 178.736 176.300 0.312 0.000 0.972 285 D CA 0.869 55.090 54.000 0.368 0.000 0.835 285 D CB -0.064 40.995 40.800 0.432 0.000 0.966 285 D HN 0.379 nan 8.370 nan 0.000 0.476 286 R N 0.288 120.897 120.500 0.181 0.000 2.075 286 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 286 R C 2.559 178.932 176.300 0.121 0.000 1.126 286 R CA 0.535 56.708 56.100 0.121 0.000 0.963 286 R CB -0.154 30.165 30.300 0.031 0.000 0.858 286 R HN 0.169 nan 8.270 nan 0.000 0.435 287 L N -0.245 121.042 121.223 0.105 0.000 2.093 287 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 287 L C 2.600 179.515 176.870 0.075 0.000 1.085 287 L CA 1.043 55.928 54.840 0.076 0.000 0.755 287 L CB -0.460 41.635 42.059 0.060 0.000 0.904 287 L HN 0.239 nan 8.230 nan 0.000 0.435 288 A N -0.343 122.536 122.820 0.099 0.000 1.873 288 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 288 A C 2.332 180.107 177.584 0.319 0.000 1.186 288 A CA 1.644 53.732 52.037 0.085 0.000 0.616 288 A CB -0.806 18.115 19.000 -0.131 0.000 0.823 288 A HN 0.165 nan 8.150 nan 0.000 0.442 289 V N -0.038 120.127 119.914 0.417 0.000 2.343 289 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 289 V C 3.069 179.334 176.094 0.285 0.000 1.051 289 V CA 1.938 64.491 62.300 0.422 0.000 1.036 289 V CB -1.219 30.809 31.823 0.341 0.000 0.654 289 V HN 0.624 nan 8.190 nan 0.000 0.451 290 A N -0.544 122.379 122.820 0.172 0.000 1.908 290 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 290 A C 2.232 179.846 177.584 0.050 0.000 1.181 290 A CA 2.172 54.276 52.037 0.112 0.000 0.627 290 A CB -0.485 18.555 19.000 0.067 0.000 0.818 290 A HN 0.407 nan 8.150 nan 0.000 0.445 291 M N -1.435 118.152 119.600 -0.022 0.000 2.065 291 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 291 M C 2.042 178.199 176.300 -0.238 0.000 1.069 291 M CA 1.462 56.629 55.300 -0.222 0.000 1.110 291 M CB -1.628 30.792 32.600 -0.300 0.000 1.328 291 M HN 0.443 nan 8.290 nan 0.000 0.405 292 F N -0.807 119.250 119.950 0.177 0.000 2.186 292 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 292 F C 2.642 178.529 175.800 0.145 0.000 1.090 292 F CA 1.653 59.806 58.000 0.255 0.000 1.307 292 F CB -1.178 37.971 39.000 0.248 0.000 1.019 292 F HN 0.343 nan 8.300 nan 0.000 0.489 293 H N -0.427 118.751 119.070 0.180 0.000 2.357 293 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 293 H C 2.052 177.377 175.328 -0.005 0.000 1.082 293 H CA 2.371 58.475 56.048 0.093 0.000 1.342 293 H CB -0.356 29.445 29.762 0.064 0.000 1.389 293 H HN 0.064 nan 8.280 nan 0.000 0.511 294 T N -0.179 114.238 114.554 -0.228 0.000 2.770 294 T HA -0.067 4.282 4.350 -0.000 0.000 0.263 294 T C 1.180 175.533 174.700 -0.579 0.000 1.039 294 T CA 1.423 63.219 62.100 -0.506 0.000 1.142 294 T CB -0.092 68.370 68.868 -0.676 0.000 0.868 294 T HN 0.576 nan 8.240 nan 0.000 0.435 295 H N 0.033 118.896 119.070 -0.346 0.000 2.705 295 H HA 0.439 4.995 4.556 -0.000 0.000 0.269 295 H C 1.446 176.748 175.328 -0.044 0.000 0.998 295 H CA 0.549 56.307 56.048 -0.482 0.000 1.193 295 H CB 0.267 29.163 29.762 -1.444 0.000 1.485 295 H HN 0.502 nan 8.280 nan 0.000 0.521 296 G N 0.873 109.833 108.800 0.267 0.000 2.756 296 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.678 296 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.678 296 G C 0.950 176.287 174.900 0.729 0.000 1.349 296 G CA 0.076 45.433 45.100 0.427 0.000 0.847 296 G HN 0.295 nan 8.290 nan 0.000 0.548 297 T N -2.728 112.115 114.554 0.482 0.000 3.129 297 T HA 0.270 4.620 4.350 -0.000 0.000 0.251 297 T C 0.592 175.437 174.700 0.241 0.000 1.117 297 T CA 1.300 63.638 62.100 0.396 0.000 1.034 297 T CB 0.284 69.221 68.868 0.116 0.000 0.968 297 T HN 0.685 nan 8.240 nan 0.000 0.526 298 D N 1.091 121.629 120.400 0.230 0.000 2.428 298 D HA 0.281 4.921 4.640 -0.000 0.000 0.221 298 D C 1.172 177.421 176.300 -0.086 0.000 1.123 298 D CA -0.708 53.336 54.000 0.073 0.000 0.869 298 D CB 0.532 41.392 40.800 0.099 0.000 1.032 298 D HN 0.182 nan 8.370 nan 0.000 0.506 299 L N 2.430 123.436 121.223 -0.362 0.000 2.131 299 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 299 L C 2.344 179.013 176.870 -0.336 0.000 1.092 299 L CA 1.125 55.508 54.840 -0.762 0.000 0.759 299 L CB -0.621 41.023 42.059 -0.692 0.000 0.903 299 L HN 0.386 nan 8.230 nan 0.000 0.435 300 S N 0.195 115.810 115.700 -0.141 0.000 2.442 300 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 300 S C 1.861 176.480 174.600 0.032 0.000 1.007 300 S CA 0.785 58.959 58.200 -0.044 0.000 0.965 300 S CB -0.261 62.923 63.200 -0.026 0.000 0.773 300 S HN 0.371 nan 8.310 nan 0.000 0.504 301 A N -0.347 122.529 122.820 0.094 0.000 2.275 301 A HA 0.346 4.666 4.320 -0.000 0.000 0.212 301 A C 0.140 177.893 177.584 0.282 0.000 1.201 301 A CA -0.602 51.534 52.037 0.166 0.000 0.843 301 A CB -0.369 18.735 19.000 0.174 0.000 0.873 301 A HN 0.526 nan 8.150 nan 0.000 0.492 302 W N 0.916 122.201 121.300 -0.026 0.000 2.170 302 W HA 0.402 5.062 4.660 -0.000 0.000 0.336 302 W C -2.416 174.038 176.519 -0.108 0.000 1.283 302 W CA -2.205 55.083 57.345 -0.095 0.000 1.224 302 W CB -0.356 29.002 29.460 -0.169 0.000 1.132 302 W HN 0.037 nan 8.180 nan 0.000 0.571 303 P HA 0.009 nan 4.420 nan 0.000 0.265 303 P C 0.455 177.760 177.300 0.009 0.000 1.187 303 P CA 0.548 63.644 63.100 -0.007 0.000 0.766 303 P CB 0.552 32.217 31.700 -0.058 0.000 0.820 304 A N 4.287 127.119 122.820 0.020 0.000 1.948 304 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 304 A C 1.874 179.465 177.584 0.011 0.000 1.177 304 A CA 1.699 53.747 52.037 0.019 0.000 0.636 304 A CB -0.891 18.119 19.000 0.016 0.000 0.815 304 A HN 0.538 nan 8.150 nan 0.000 0.449 305 K N -0.600 119.801 120.400 0.002 0.000 2.026 305 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 305 K C 1.905 178.503 176.600 -0.003 0.000 1.048 305 K CA 1.447 57.735 56.287 0.002 0.000 0.929 305 K CB -0.376 32.126 32.500 0.003 0.000 0.713 305 K HN 0.326 nan 8.250 nan 0.000 0.439 306 V N 1.462 121.356 119.914 -0.033 0.000 2.261 306 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 306 V C 2.233 178.339 176.094 0.020 0.000 1.047 306 V CA 1.665 63.931 62.300 -0.057 0.000 1.015 306 V CB -0.510 31.161 31.823 -0.253 0.000 0.642 306 V HN 0.278 nan 8.190 nan 0.000 0.446 307 R N -0.025 120.505 120.500 0.050 0.000 2.091 307 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 307 R C 2.148 178.466 176.300 0.029 0.000 1.136 307 R CA 1.940 58.078 56.100 0.063 0.000 0.959 307 R CB -0.531 29.799 30.300 0.051 0.000 0.856 307 R HN 0.571 nan 8.270 nan 0.000 0.437 308 D N 1.046 121.457 120.400 0.020 0.000 2.097 308 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 308 D C 1.870 178.180 176.300 0.017 0.000 0.989 308 D CA 1.332 55.340 54.000 0.014 0.000 0.827 308 D CB -0.047 40.760 40.800 0.011 0.000 0.966 308 D HN 0.328 nan 8.370 nan 0.000 0.456 309 I N -1.719 118.865 120.570 0.023 0.000 2.454 309 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 309 I C 1.659 177.796 176.117 0.033 0.000 1.156 309 I CA 1.118 62.438 61.300 0.033 0.000 1.433 309 I CB -0.311 37.715 38.000 0.043 0.000 1.082 309 I HN -0.031 nan 8.210 nan 0.000 0.432 310 L N 1.590 122.832 121.223 0.031 0.000 2.612 310 L HA 0.337 4.677 4.340 -0.000 0.000 0.230 310 L C 1.619 178.495 176.870 0.009 0.000 1.140 310 L CA 0.561 55.418 54.840 0.028 0.000 0.896 310 L CB -0.400 41.691 42.059 0.053 0.000 1.065 310 L HN 0.647 nan 8.230 nan 0.000 0.447 311 G N -0.179 108.626 108.800 0.008 0.000 2.148 311 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 311 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 311 G C 0.267 175.160 174.900 -0.012 0.000 0.981 311 G CA -0.167 44.932 45.100 -0.002 0.000 0.670 311 G HN 0.108 nan 8.290 nan 0.000 0.528 312 L N -0.442 120.772 121.223 -0.015 0.000 2.475 312 L HA 0.625 4.965 4.340 -0.000 0.000 0.253 312 L C 1.256 178.115 176.870 -0.017 0.000 1.198 312 L CA 0.496 55.319 54.840 -0.028 0.000 0.814 312 L CB -0.070 41.962 42.059 -0.045 0.000 1.134 312 L HN 0.718 nan 8.230 nan 0.000 0.478 313 Q N 0.000 119.787 119.800 -0.021 0.000 2.315 313 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 313 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 313 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 313 Q HN 0.000 nan 8.270 nan 0.000 0.481