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 1rj9_1_B DATA FIRST_RESID 14 DATA SEQUENCE GRLRGRGRIT EEDLKATLRE IRRALMDADV NLEVTRDFVE RVREEALGKQ DATA SEQUENCE VLESLTPAEV ILATVYEALK EALGGEARLP VLKDRNLWFL VGLQGSGKTT DATA SEQUENCE TAAKLALYYK GKGRRPLLVA ADTQRPAARE QLRLLGEKVG VPVLEVMDGE DATA SEQUENCE SPESIRRRVE EKARLEARDL ILVDTAGRLQ IDEPLMGELA RLKEVLGPDE DATA SEQUENCE VLLVLDAMTG QEALSVARAF DEKVGVTGLV LTKLDGDARG GAALSARHVT DATA SEQUENCE GKPIYFAGVS EKPEGLEPFY PERLAGRILG MG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.902 174.900 0.003 0.000 0.946 14 G CA 0.000 45.102 45.100 0.003 0.000 0.502 15 R N -0.762 119.739 120.500 0.002 0.000 2.638 15 R HA 0.916 5.256 4.340 0.000 0.000 0.261 15 R C -0.527 175.773 176.300 0.000 0.000 1.515 15 R CA 0.589 56.689 56.100 0.001 0.000 1.623 15 R CB -0.534 29.767 30.300 0.001 0.000 1.347 15 R HN 1.683 nan 8.270 nan 0.000 0.705 16 L N -1.173 120.050 121.223 0.000 0.000 2.350 16 L HA 1.051 5.391 4.340 0.000 0.000 0.260 16 L C 0.498 177.368 176.870 -0.001 0.000 1.015 16 L CA -0.992 53.848 54.840 -0.000 0.000 0.821 16 L CB 0.970 43.029 42.059 -0.000 0.000 1.370 16 L HN 1.103 nan 8.230 nan 0.000 0.416 17 R N 0.922 121.422 120.500 -0.001 0.000 2.459 17 R HA 0.626 4.966 4.340 0.000 0.000 0.281 17 R C 1.213 177.513 176.300 -0.001 0.000 1.050 17 R CA -0.053 56.046 56.100 -0.001 0.000 1.055 17 R CB 0.190 30.489 30.300 -0.002 0.000 1.045 17 R HN 2.814 nan 8.270 nan 0.000 0.495 18 G N 1.970 110.769 108.800 -0.001 0.000 1.987 18 G HA2 -0.190 3.770 3.960 0.000 0.000 0.243 18 G HA3 -0.190 3.770 3.960 0.000 0.000 0.243 18 G C 0.189 175.088 174.900 -0.001 0.000 0.644 18 G CA 0.304 45.403 45.100 -0.001 0.000 0.962 18 G HN 0.553 nan 8.290 nan 0.000 0.387 19 R N 0.742 121.242 120.500 -0.001 0.000 2.776 19 R HA 0.441 4.781 4.340 0.000 0.000 0.391 19 R C 0.686 176.986 176.300 -0.001 0.000 1.116 19 R CA 0.308 56.407 56.100 -0.001 0.000 1.056 19 R CB 0.537 30.837 30.300 -0.001 0.000 1.369 19 R HN 0.965 nan 8.270 nan 0.000 0.590 20 G N 0.256 109.055 108.800 -0.001 0.000 2.350 20 G HA2 0.051 4.012 3.960 0.000 0.000 0.305 20 G HA3 0.051 4.012 3.960 0.000 0.000 0.305 20 G C -1.288 173.611 174.900 -0.001 0.000 1.479 20 G CA -1.067 44.033 45.100 -0.001 0.000 0.949 20 G HN 0.095 nan 8.290 nan 0.000 0.651 21 R N -0.574 119.925 120.500 -0.002 0.000 2.500 21 R HA 0.527 4.867 4.340 0.000 0.000 0.275 21 R C 0.693 176.992 176.300 -0.002 0.000 1.051 21 R CA -0.773 55.325 56.100 -0.002 0.000 1.088 21 R CB 1.107 31.405 30.300 -0.003 0.000 1.063 21 R HN 0.486 nan 8.270 nan 0.000 0.511 22 I N 1.768 122.337 120.570 -0.003 0.000 2.828 22 I HA -0.131 4.039 4.170 0.000 0.000 0.292 22 I C 1.224 177.338 176.117 -0.004 0.000 1.206 22 I CA 0.867 62.165 61.300 -0.003 0.000 1.420 22 I CB 0.231 38.228 38.000 -0.005 0.000 1.368 22 I HN 0.587 nan 8.210 nan 0.000 0.556 23 T N 3.375 117.927 114.554 -0.003 0.000 2.927 23 T HA 0.200 4.550 4.350 0.000 0.000 0.281 23 T C 0.891 175.589 174.700 -0.004 0.000 0.998 23 T CA -0.599 61.499 62.100 -0.003 0.000 1.019 23 T CB 1.636 70.503 68.868 -0.002 0.000 1.061 23 T HN 0.554 nan 8.240 nan 0.000 0.518 24 E N 0.544 120.742 120.200 -0.004 0.000 2.338 24 E HA 0.029 4.379 4.350 0.000 0.000 0.197 24 E C 1.633 178.231 176.600 -0.002 0.000 1.007 24 E CA 0.617 57.015 56.400 -0.004 0.000 0.849 24 E CB -0.055 29.643 29.700 -0.004 0.000 0.774 24 E HN 0.767 nan 8.360 nan 0.000 0.506 25 E N 0.039 120.239 120.200 -0.001 0.000 2.371 25 E HA -0.063 4.287 4.350 0.000 0.000 0.194 25 E C 1.209 177.809 176.600 0.001 0.000 1.012 25 E CA 0.625 57.026 56.400 0.000 0.000 0.860 25 E CB 0.161 29.861 29.700 0.000 0.000 0.811 25 E HN 0.121 nan 8.360 nan 0.000 0.502 26 D N -0.711 119.689 120.400 0.001 0.000 2.277 26 D HA 0.031 4.671 4.640 0.000 0.000 0.209 26 D C 0.368 176.669 176.300 0.002 0.000 0.970 26 D CA 0.241 54.242 54.000 0.002 0.000 0.874 26 D CB 0.413 41.214 40.800 0.001 0.000 0.982 26 D HN 0.200 nan 8.370 nan 0.000 0.504 27 L N 1.533 122.756 121.223 -0.000 0.000 2.934 27 L HA 0.120 4.460 4.340 0.000 0.000 0.233 27 L C 0.810 177.680 176.870 -0.000 0.000 1.358 27 L CA 0.094 54.932 54.840 -0.002 0.000 1.233 27 L CB 0.053 42.107 42.059 -0.008 0.000 1.594 27 L HN -0.001 nan 8.230 nan 0.000 0.439 28 K N -2.577 117.825 120.400 0.004 0.000 2.826 28 K HA 0.252 4.572 4.320 0.000 0.000 0.187 28 K C 1.301 177.905 176.600 0.008 0.000 1.662 28 K CA 0.465 56.754 56.287 0.005 0.000 1.307 28 K CB -0.120 32.381 32.500 0.003 0.000 1.792 28 K HN -0.067 nan 8.250 nan 0.000 0.618 29 A N 1.439 124.263 122.820 0.008 0.000 1.903 29 A HA 0.013 4.334 4.320 0.000 0.000 0.213 29 A C 2.308 179.900 177.584 0.013 0.000 1.185 29 A CA 1.884 53.926 52.037 0.009 0.000 0.628 29 A CB -1.131 17.873 19.000 0.008 0.000 0.830 29 A HN 0.492 nan 8.150 nan 0.000 0.446 30 T N -1.177 113.386 114.554 0.014 0.000 2.770 30 T HA -0.009 4.341 4.350 0.000 0.000 0.263 30 T C 1.804 176.520 174.700 0.027 0.000 1.039 30 T CA 1.324 63.436 62.100 0.020 0.000 1.142 30 T CB -0.618 68.261 68.868 0.019 0.000 0.868 30 T HN 0.223 nan 8.240 nan 0.000 0.435 31 L N 0.313 121.551 121.223 0.024 0.000 2.362 31 L HA 0.113 4.453 4.340 0.000 0.000 0.219 31 L C 3.120 180.011 176.870 0.035 0.000 1.134 31 L CA 0.848 55.707 54.840 0.032 0.000 0.807 31 L CB -0.506 41.564 42.059 0.019 0.000 0.927 31 L HN 0.250 nan 8.230 nan 0.000 0.447 32 R N -0.036 120.479 120.500 0.025 0.000 2.090 32 R HA -0.120 4.220 4.340 0.000 0.000 0.228 32 R C 2.129 178.445 176.300 0.026 0.000 1.110 32 R CA 0.861 56.974 56.100 0.023 0.000 0.973 32 R CB 0.188 30.497 30.300 0.016 0.000 0.869 32 R HN 0.220 nan 8.270 nan 0.000 0.440 33 E N 0.467 120.684 120.200 0.027 0.000 2.158 33 E HA -0.102 4.248 4.350 0.000 0.000 0.191 33 E C 1.937 178.559 176.600 0.037 0.000 0.982 33 E CA 0.824 57.241 56.400 0.028 0.000 0.823 33 E CB 0.037 29.752 29.700 0.026 0.000 0.766 33 E HN 0.418 nan 8.360 nan 0.000 0.468 34 I N 0.527 121.128 120.570 0.051 0.000 2.252 34 I HA -0.217 3.954 4.170 0.000 0.000 0.245 34 I C 2.740 178.899 176.117 0.069 0.000 1.102 34 I CA 0.794 62.139 61.300 0.074 0.000 1.385 34 I CB -0.227 37.837 38.000 0.108 0.000 1.064 34 I HN 0.004 nan 8.210 nan 0.000 0.414 35 R N 1.246 121.783 120.500 0.061 0.000 2.091 35 R HA -0.170 4.170 4.340 0.000 0.000 0.238 35 R C 2.440 178.755 176.300 0.026 0.000 1.136 35 R CA 1.518 57.648 56.100 0.049 0.000 0.959 35 R CB -0.086 30.238 30.300 0.039 0.000 0.856 35 R HN 0.279 nan 8.270 nan 0.000 0.437 36 R N -0.345 120.169 120.500 0.023 0.000 2.075 36 R HA -0.049 4.291 4.340 0.000 0.000 0.232 36 R C 2.326 178.632 176.300 0.010 0.000 1.126 36 R CA 1.296 57.404 56.100 0.014 0.000 0.963 36 R CB -0.253 30.056 30.300 0.014 0.000 0.858 36 R HN 0.253 nan 8.270 nan 0.000 0.435 37 A N 1.146 123.975 122.820 0.015 0.000 1.902 37 A HA -0.123 4.197 4.320 0.000 0.000 0.217 37 A C 2.142 179.722 177.584 -0.007 0.000 1.181 37 A CA 1.124 53.167 52.037 0.010 0.000 0.623 37 A CB -0.506 18.507 19.000 0.021 0.000 0.818 37 A HN 0.172 nan 8.150 nan 0.000 0.443 38 L N -1.105 120.110 121.223 -0.014 0.000 2.046 38 L HA -0.202 4.138 4.340 0.000 0.000 0.208 38 L C 2.826 179.671 176.870 -0.042 0.000 1.077 38 L CA 1.045 55.854 54.840 -0.051 0.000 0.747 38 L CB -0.531 41.487 42.059 -0.069 0.000 0.896 38 L HN 0.333 nan 8.230 nan 0.000 0.432 39 M N -0.512 119.074 119.600 -0.022 0.000 2.086 39 M HA -0.185 4.295 4.480 0.000 0.000 0.261 39 M C 1.843 178.133 176.300 -0.015 0.000 1.067 39 M CA 1.601 56.890 55.300 -0.018 0.000 1.116 39 M CB -1.135 31.460 32.600 -0.008 0.000 1.348 39 M HN 0.188 nan 8.290 nan 0.000 0.407 40 D N 0.544 120.938 120.400 -0.010 0.000 2.218 40 D HA -0.050 4.590 4.640 0.000 0.000 0.204 40 D C 1.687 177.981 176.300 -0.010 0.000 0.976 40 D CA 1.241 55.237 54.000 -0.007 0.000 0.853 40 D CB -0.099 40.700 40.800 -0.001 0.000 0.939 40 D HN 0.348 nan 8.370 nan 0.000 0.481 41 A N 0.230 123.039 122.820 -0.018 0.000 2.238 41 A HA -0.025 4.296 4.320 0.000 0.000 0.208 41 A C 0.329 177.897 177.584 -0.027 0.000 1.177 41 A CA 0.354 52.377 52.037 -0.022 0.000 0.804 41 A CB 0.153 19.132 19.000 -0.034 0.000 0.823 41 A HN 0.042 nan 8.150 nan 0.000 0.482 42 D N -1.554 118.830 120.400 -0.026 0.000 3.091 42 D HA -0.124 4.516 4.640 0.000 0.000 0.216 42 D C -0.173 176.103 176.300 -0.040 0.000 1.129 42 D CA 0.834 54.818 54.000 -0.026 0.000 0.913 42 D CB -1.959 38.829 40.800 -0.019 0.000 1.101 42 D HN 0.248 nan 8.370 nan 0.000 0.426 43 V N 1.592 121.472 119.914 -0.057 0.000 2.637 43 V HA 0.028 4.149 4.120 0.000 0.000 0.296 43 V C 1.231 177.287 176.094 -0.063 0.000 1.046 43 V CA -0.362 61.890 62.300 -0.080 0.000 1.066 43 V CB 1.460 33.207 31.823 -0.125 0.000 0.968 43 V HN 0.215 nan 8.190 nan 0.000 0.483 44 N N 3.528 122.192 118.700 -0.061 0.000 2.412 44 N HA -0.015 4.726 4.740 0.000 0.000 0.254 44 N C 1.138 176.618 175.510 -0.049 0.000 1.232 44 N CA 0.058 53.081 53.050 -0.045 0.000 0.880 44 N CB 0.824 39.289 38.487 -0.035 0.000 1.076 44 N HN 0.781 nan 8.380 nan 0.000 0.458 45 L N 3.895 125.100 121.223 -0.030 0.000 1.997 45 L HA -0.267 4.073 4.340 0.000 0.000 0.216 45 L C 2.383 179.237 176.870 -0.026 0.000 1.074 45 L CA 2.027 56.854 54.840 -0.022 0.000 0.763 45 L CB -0.375 41.678 42.059 -0.011 0.000 0.890 45 L HN 0.776 nan 8.230 nan 0.000 0.434 46 E N -0.906 119.279 120.200 -0.025 0.000 2.153 46 E HA -0.192 4.158 4.350 0.000 0.000 0.194 46 E C 1.972 178.530 176.600 -0.070 0.000 0.988 46 E CA 1.665 58.050 56.400 -0.024 0.000 0.811 46 E CB -0.560 29.139 29.700 -0.003 0.000 0.746 46 E HN 0.469 nan 8.360 nan 0.000 0.466 47 V N 1.788 121.627 119.914 -0.126 0.000 2.453 47 V HA -0.192 3.928 4.120 0.000 0.000 0.247 47 V C 2.343 178.336 176.094 -0.169 0.000 1.048 47 V CA 2.111 64.237 62.300 -0.290 0.000 1.049 47 V CB -0.632 31.014 31.823 -0.295 0.000 0.672 47 V HN 0.369 nan 8.190 nan 0.000 0.457 48 T N 0.917 115.423 114.554 -0.081 0.000 2.746 48 T HA -0.217 4.133 4.350 0.000 0.000 0.267 48 T C 1.979 176.710 174.700 0.053 0.000 1.039 48 T CA 1.950 64.046 62.100 -0.006 0.000 1.142 48 T CB -0.280 68.580 68.868 -0.013 0.000 0.866 48 T HN 0.672 nan 8.240 nan 0.000 0.444 49 R N 1.651 122.161 120.500 0.017 0.000 2.081 49 R HA -0.105 4.235 4.340 0.000 0.000 0.235 49 R C 2.038 178.357 176.300 0.032 0.000 1.131 49 R CA 2.156 58.271 56.100 0.026 0.000 0.960 49 R CB -0.677 29.630 30.300 0.012 0.000 0.856 49 R HN 0.366 nan 8.270 nan 0.000 0.436 50 D N -0.303 120.109 120.400 0.020 0.000 2.117 50 D HA -0.223 4.418 4.640 0.000 0.000 0.197 50 D C 1.667 178.006 176.300 0.064 0.000 0.987 50 D CA 1.272 55.295 54.000 0.038 0.000 0.829 50 D CB -0.141 40.679 40.800 0.034 0.000 0.961 50 D HN 0.320 nan 8.370 nan 0.000 0.460 51 F N 0.279 120.187 119.950 -0.069 0.000 2.134 51 F HA -0.124 4.403 4.527 0.000 0.000 0.299 51 F C 2.080 177.869 175.800 -0.018 0.000 1.097 51 F CA 1.050 59.026 58.000 -0.040 0.000 1.264 51 F CB -0.319 38.644 39.000 -0.063 0.000 1.001 51 F HN -0.089 nan 8.300 nan 0.000 0.479 52 V N 0.283 120.240 119.914 0.072 0.000 2.358 52 V HA -0.231 3.889 4.120 0.000 0.000 0.246 52 V C 2.287 178.334 176.094 -0.078 0.000 1.047 52 V CA 2.004 64.299 62.300 -0.008 0.000 1.035 52 V CB -0.595 31.263 31.823 0.058 0.000 0.658 52 V HN 0.248 nan 8.190 nan 0.000 0.452 53 E N -0.324 119.849 120.200 -0.045 0.000 2.268 53 E HA -0.132 4.218 4.350 0.000 0.000 0.195 53 E C 2.284 178.838 176.600 -0.077 0.000 0.995 53 E CA 0.432 56.805 56.400 -0.045 0.000 0.836 53 E CB -0.290 29.401 29.700 -0.015 0.000 0.763 53 E HN 0.280 nan 8.360 nan 0.000 0.491 54 R N 0.825 121.249 120.500 -0.127 0.000 2.062 54 R HA -0.015 4.325 4.340 0.000 0.000 0.229 54 R C 2.222 178.402 176.300 -0.201 0.000 1.128 54 R CA 0.618 56.627 56.100 -0.151 0.000 0.960 54 R CB -0.695 29.493 30.300 -0.186 0.000 0.855 54 R HN 0.065 nan 8.270 nan 0.000 0.432 55 V N 1.243 120.973 119.914 -0.307 0.000 2.343 55 V HA -0.174 3.947 4.120 0.000 0.000 0.247 55 V C 2.672 178.687 176.094 -0.132 0.000 1.051 55 V CA 1.892 64.039 62.300 -0.255 0.000 1.036 55 V CB -0.597 31.044 31.823 -0.303 0.000 0.654 55 V HN 0.334 nan 8.190 nan 0.000 0.451 56 R N 0.010 120.448 120.500 -0.104 0.000 2.091 56 R HA -0.209 4.131 4.340 0.000 0.000 0.238 56 R C 2.316 178.585 176.300 -0.051 0.000 1.136 56 R CA 2.020 58.084 56.100 -0.060 0.000 0.959 56 R CB -0.163 30.111 30.300 -0.043 0.000 0.856 56 R HN 0.627 nan 8.270 nan 0.000 0.437 57 E N -0.107 120.059 120.200 -0.057 0.000 2.047 57 E HA -0.212 4.138 4.350 0.000 0.000 0.191 57 E C 1.937 178.511 176.600 -0.042 0.000 0.987 57 E CA 1.015 57.390 56.400 -0.043 0.000 0.799 57 E CB -0.089 29.586 29.700 -0.041 0.000 0.752 57 E HN 0.437 nan 8.360 nan 0.000 0.449 58 E N 0.356 120.521 120.200 -0.058 0.000 2.110 58 E HA -0.167 4.184 4.350 0.000 0.000 0.193 58 E C 1.853 178.431 176.600 -0.037 0.000 0.988 58 E CA 1.004 57.375 56.400 -0.048 0.000 0.804 58 E CB 0.055 29.716 29.700 -0.065 0.000 0.745 58 E HN 0.173 nan 8.360 nan 0.000 0.458 59 A N 1.409 124.205 122.820 -0.041 0.000 1.984 59 A HA -0.000 4.320 4.320 0.000 0.000 0.214 59 A C 1.874 179.446 177.584 -0.020 0.000 1.173 59 A CA 0.195 52.216 52.037 -0.027 0.000 0.673 59 A CB -0.313 18.671 19.000 -0.028 0.000 0.830 59 A HN 0.362 nan 8.150 nan 0.000 0.453 60 L N -0.162 121.047 121.223 -0.023 0.000 2.553 60 L HA -0.307 4.033 4.340 0.000 0.000 0.245 60 L C 1.353 178.216 176.870 -0.012 0.000 1.547 60 L CA 2.636 57.466 54.840 -0.017 0.000 0.787 60 L CB -1.544 40.505 42.059 -0.017 0.000 1.226 60 L HN 0.448 nan 8.230 nan 0.000 0.399 61 G N 0.387 109.181 108.800 -0.010 0.000 4.873 61 G HA2 0.362 4.322 3.960 0.000 0.000 0.314 61 G HA3 0.362 4.322 3.960 0.000 0.000 0.314 61 G C -0.258 174.638 174.900 -0.006 0.000 1.426 61 G CA -0.327 44.769 45.100 -0.007 0.000 1.136 61 G HN 0.272 nan 8.290 nan 0.000 0.589 62 K N 0.555 120.951 120.400 -0.007 0.000 2.098 62 K HA 0.385 4.705 4.320 0.000 0.000 0.261 62 K C 0.652 177.250 176.600 -0.003 0.000 0.987 62 K CA -0.375 55.910 56.287 -0.005 0.000 0.916 62 K CB 1.066 33.563 32.500 -0.005 0.000 1.039 62 K HN 0.338 nan 8.250 nan 0.000 0.455 63 Q N 0.531 120.330 119.800 -0.002 0.000 2.352 63 Q HA 0.176 4.516 4.340 0.000 0.000 0.260 63 Q C -0.580 175.419 176.000 -0.001 0.000 0.976 63 Q CA -0.225 55.578 55.803 -0.001 0.000 0.881 63 Q CB 0.909 29.647 28.738 -0.001 0.000 1.235 63 Q HN 0.203 nan 8.270 nan 0.000 0.419 64 V N 5.182 125.095 119.914 -0.001 0.000 2.192 64 V HA 0.026 4.146 4.120 0.000 0.000 0.264 64 V C 1.039 177.132 176.094 -0.000 0.000 1.155 64 V CA -0.172 62.128 62.300 -0.000 0.000 1.005 64 V CB -0.453 31.370 31.823 -0.000 0.000 1.201 64 V HN 0.768 nan 8.190 nan 0.000 0.468 65 L N 1.804 123.027 121.223 -0.000 0.000 4.396 65 L HA -0.202 4.138 4.340 0.000 0.000 0.094 65 L C 0.846 177.716 176.870 -0.001 0.000 2.105 65 L CA 1.651 56.491 54.840 -0.001 0.000 2.023 65 L CB -0.139 41.920 42.059 -0.001 0.000 2.221 65 L HN 0.587 nan 8.230 nan 0.000 0.692 66 E N -0.931 119.268 120.200 -0.001 0.000 2.199 66 E HA 0.452 4.802 4.350 0.000 0.000 0.265 66 E C -0.353 176.245 176.600 -0.002 0.000 0.882 66 E CA 0.304 56.703 56.400 -0.002 0.000 0.759 66 E CB 1.608 31.307 29.700 -0.002 0.000 1.148 66 E HN 0.702 nan 8.360 nan 0.000 0.412 67 S N 2.604 118.302 115.700 -0.003 0.000 4.096 67 S HA -0.142 4.329 4.470 0.000 0.000 0.650 67 S C -0.644 173.954 174.600 -0.003 0.000 1.154 67 S CA -0.677 57.521 58.200 -0.004 0.000 1.313 67 S CB -1.045 62.152 63.200 -0.004 0.000 0.336 67 S HN 0.946 nan 8.310 nan 0.000 1.523 68 L N -1.130 120.091 121.223 -0.004 0.000 0.809 68 L HA -0.096 4.244 4.340 0.000 0.000 0.364 68 L C 0.450 177.319 176.870 -0.002 0.000 1.004 68 L CA 0.839 55.677 54.840 -0.003 0.000 1.222 68 L CB -1.179 40.878 42.059 -0.002 0.000 0.271 68 L HN 1.349 nan 8.230 nan 0.000 0.176 69 T N 2.333 116.887 114.554 -0.001 0.000 2.936 69 T HA 0.559 4.910 4.350 0.000 0.000 0.282 69 T C -1.681 173.020 174.700 0.002 0.000 1.003 69 T CA -1.626 60.474 62.100 0.000 0.000 1.005 69 T CB 1.877 70.745 68.868 0.000 0.000 1.097 69 T HN 0.401 nan 8.240 nan 0.000 0.532 70 P HA -0.025 nan 4.420 nan 0.000 0.218 70 P C 1.170 178.474 177.300 0.005 0.000 1.148 70 P CA 1.296 64.398 63.100 0.003 0.000 0.822 70 P CB -0.050 31.651 31.700 0.002 0.000 0.784 71 A N 0.028 122.852 122.820 0.006 0.000 1.858 71 A HA -0.261 4.059 4.320 0.000 0.000 0.216 71 A C 2.161 179.753 177.584 0.012 0.000 1.190 71 A CA 1.877 53.920 52.037 0.010 0.000 0.617 71 A CB -1.352 17.654 19.000 0.009 0.000 0.827 71 A HN 0.160 nan 8.150 nan 0.000 0.443 72 E N -0.513 119.691 120.200 0.007 0.000 2.097 72 E HA -0.157 4.193 4.350 0.000 0.000 0.196 72 E C 1.958 178.564 176.600 0.010 0.000 1.000 72 E CA 1.438 57.841 56.400 0.005 0.000 0.804 72 E CB -0.302 29.397 29.700 -0.001 0.000 0.740 72 E HN 0.389 nan 8.360 nan 0.000 0.454 73 V N 1.140 121.059 119.914 0.009 0.000 2.343 73 V HA -0.246 3.875 4.120 0.000 0.000 0.247 73 V C 2.148 178.253 176.094 0.018 0.000 1.051 73 V CA 1.519 63.826 62.300 0.011 0.000 1.036 73 V CB -0.347 31.480 31.823 0.006 0.000 0.654 73 V HN 0.281 nan 8.190 nan 0.000 0.451 74 I N -0.680 119.900 120.570 0.017 0.000 2.315 74 I HA -0.198 3.972 4.170 0.000 0.000 0.248 74 I C 2.339 178.481 176.117 0.042 0.000 1.117 74 I CA 1.133 62.445 61.300 0.020 0.000 1.404 74 I CB -0.313 37.696 38.000 0.015 0.000 1.071 74 I HN 0.299 nan 8.210 nan 0.000 0.419 75 L N 1.188 122.439 121.223 0.047 0.000 2.093 75 L HA -0.089 4.251 4.340 0.000 0.000 0.208 75 L C 2.533 179.462 176.870 0.099 0.000 1.085 75 L CA 1.917 56.799 54.840 0.071 0.000 0.755 75 L CB -0.644 41.443 42.059 0.047 0.000 0.904 75 L HN 0.169 nan 8.230 nan 0.000 0.435 76 A N -1.672 121.190 122.820 0.070 0.000 1.898 76 A HA -0.163 4.157 4.320 0.000 0.000 0.216 76 A C 2.240 179.899 177.584 0.125 0.000 1.181 76 A CA 2.092 54.181 52.037 0.086 0.000 0.620 76 A CB -1.097 17.929 19.000 0.043 0.000 0.819 76 A HN 0.479 nan 8.150 nan 0.000 0.442 77 T N -0.309 114.292 114.554 0.078 0.000 2.746 77 T HA -0.113 4.237 4.350 0.000 0.000 0.267 77 T C 1.878 176.621 174.700 0.070 0.000 1.039 77 T CA 1.527 63.658 62.100 0.051 0.000 1.142 77 T CB -0.427 68.444 68.868 0.004 0.000 0.866 77 T HN 0.141 nan 8.240 nan 0.000 0.444 78 V N 0.521 120.499 119.914 0.107 0.000 2.261 78 V HA -0.188 3.933 4.120 0.000 0.000 0.246 78 V C 2.030 178.300 176.094 0.295 0.000 1.047 78 V CA 1.744 64.161 62.300 0.195 0.000 1.015 78 V CB -0.697 31.260 31.823 0.222 0.000 0.642 78 V HN 0.518 nan 8.190 nan 0.000 0.446 79 Y N 1.199 121.578 120.300 0.132 0.000 2.181 79 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 79 Y C 2.526 178.492 175.900 0.111 0.000 1.146 79 Y CA 2.227 60.393 58.100 0.109 0.000 1.164 79 Y CB -0.161 38.336 38.460 0.062 0.000 0.982 79 Y HN 0.375 nan 8.280 nan 0.000 0.515 80 E N -0.050 120.276 120.200 0.209 0.000 2.077 80 E HA -0.196 4.155 4.350 0.000 0.000 0.193 80 E C 2.360 178.990 176.600 0.051 0.000 0.989 80 E CA 0.978 57.444 56.400 0.110 0.000 0.800 80 E CB -0.331 29.448 29.700 0.132 0.000 0.746 80 E HN 0.583 nan 8.360 nan 0.000 0.452 81 A N 1.058 123.935 122.820 0.096 0.000 1.898 81 A HA -0.154 4.166 4.320 0.000 0.000 0.216 81 A C 2.143 179.904 177.584 0.295 0.000 1.181 81 A CA 0.930 53.045 52.037 0.130 0.000 0.620 81 A CB -0.458 18.511 19.000 -0.052 0.000 0.819 81 A HN 0.191 nan 8.150 nan 0.000 0.442 82 L N 0.004 121.412 121.223 0.307 0.000 2.027 82 L HA -0.110 4.230 4.340 0.000 0.000 0.206 82 L C 2.342 179.171 176.870 -0.069 0.000 1.074 82 L CA 2.564 57.448 54.840 0.072 0.000 0.745 82 L CB -0.564 41.438 42.059 -0.095 0.000 0.898 82 L HN 0.488 nan 8.230 nan 0.000 0.433 83 K N -0.824 119.459 120.400 -0.196 0.000 2.032 83 K HA -0.244 4.076 4.320 0.000 0.000 0.209 83 K C 2.183 178.756 176.600 -0.046 0.000 1.048 83 K CA 1.624 57.797 56.287 -0.191 0.000 0.927 83 K CB -0.267 32.066 32.500 -0.277 0.000 0.712 83 K HN 0.330 nan 8.250 nan 0.000 0.441 84 E N 0.726 120.924 120.200 -0.003 0.000 2.051 84 E HA -0.171 4.179 4.350 0.000 0.000 0.192 84 E C 1.752 178.379 176.600 0.046 0.000 0.991 84 E CA 1.458 57.875 56.400 0.028 0.000 0.799 84 E CB -0.214 29.509 29.700 0.040 0.000 0.748 84 E HN 0.408 nan 8.360 nan 0.000 0.449 85 A N 0.896 123.764 122.820 0.081 0.000 2.019 85 A HA -0.084 4.236 4.320 0.000 0.000 0.219 85 A C 2.356 179.969 177.584 0.048 0.000 1.164 85 A CA 0.943 53.036 52.037 0.093 0.000 0.644 85 A CB -0.454 18.648 19.000 0.170 0.000 0.805 85 A HN 0.314 nan 8.150 nan 0.000 0.449 86 L N -2.238 119.010 121.223 0.043 0.000 2.509 86 L HA 0.216 4.556 4.340 0.000 0.000 0.222 86 L C 1.753 178.689 176.870 0.110 0.000 1.123 86 L CA 0.693 55.581 54.840 0.081 0.000 0.856 86 L CB 0.143 42.289 42.059 0.144 0.000 0.985 86 L HN 0.574 nan 8.230 nan 0.000 0.456 87 G N -2.093 106.743 108.800 0.061 0.000 2.738 87 G HA2 -0.033 3.927 3.960 0.000 0.000 0.195 87 G HA3 -0.033 3.927 3.960 0.000 0.000 0.195 87 G C 0.856 175.777 174.900 0.034 0.000 1.001 87 G CA -0.253 44.873 45.100 0.045 0.000 0.759 87 G HN 0.390 nan 8.290 nan 0.000 0.494 88 G N -0.007 108.812 108.800 0.031 0.000 5.155 88 G HA2 -0.194 3.766 3.960 0.000 0.000 0.239 88 G HA3 -0.194 3.766 3.960 0.000 0.000 0.239 88 G C 0.179 175.097 174.900 0.030 0.000 1.409 88 G CA 1.566 46.680 45.100 0.023 0.000 0.927 88 G HN 1.336 nan 8.290 nan 0.000 0.710 89 E N 0.458 120.678 120.200 0.034 0.000 2.359 89 E HA 0.771 5.122 4.350 0.000 0.000 0.266 89 E C 0.442 177.051 176.600 0.016 0.000 0.920 89 E CA 0.223 56.650 56.400 0.045 0.000 0.788 89 E CB 1.572 31.302 29.700 0.050 0.000 1.279 89 E HN 1.138 nan 8.360 nan 0.000 0.438 90 A N 1.956 124.769 122.820 -0.010 0.000 2.466 90 A HA 0.433 4.753 4.320 0.000 0.000 0.238 90 A C -0.238 177.309 177.584 -0.061 0.000 1.074 90 A CA 0.344 52.294 52.037 -0.146 0.000 0.774 90 A CB 0.208 18.996 19.000 -0.353 0.000 1.015 90 A HN 0.483 nan 8.150 nan 0.000 0.498 91 R N 1.869 122.329 120.500 -0.067 0.000 2.508 91 R HA 0.544 4.884 4.340 0.000 0.000 0.283 91 R C -1.873 174.438 176.300 0.018 0.000 1.120 91 R CA -0.464 55.636 56.100 -0.000 0.000 0.958 91 R CB 0.850 31.169 30.300 0.032 0.000 1.215 91 R HN 0.728 nan 8.270 nan 0.000 0.427 92 L N 4.438 125.643 121.223 -0.030 0.000 2.334 92 L HA 0.641 4.981 4.340 0.000 0.000 0.270 92 L C -1.971 174.774 176.870 -0.208 0.000 1.018 92 L CA -2.502 52.236 54.840 -0.170 0.000 0.811 92 L CB 1.828 43.834 42.059 -0.088 0.000 1.271 92 L HN 0.512 nan 8.230 nan 0.000 0.443 93 P HA 0.029 nan 4.420 nan 0.000 0.267 93 P C -0.993 176.278 177.300 -0.048 0.000 1.200 93 P CA -0.202 62.589 63.100 -0.514 0.000 0.772 93 P CB 0.526 31.822 31.700 -0.674 0.000 0.855 94 V N 4.155 124.064 119.914 -0.009 0.000 2.333 94 V HA 0.173 4.293 4.120 0.000 0.000 0.274 94 V C 0.259 176.419 176.094 0.111 0.000 1.028 94 V CA -0.412 61.929 62.300 0.068 0.000 0.851 94 V CB 0.553 32.406 31.823 0.049 0.000 1.000 94 V HN 0.341 nan 8.190 nan 0.000 0.456 95 L N 6.097 127.403 121.223 0.138 0.000 2.379 95 L HA 0.565 4.905 4.340 0.000 0.000 0.269 95 L C 0.450 177.361 176.870 0.068 0.000 1.084 95 L CA 0.256 55.167 54.840 0.119 0.000 0.802 95 L CB 1.061 43.156 42.059 0.061 0.000 1.175 95 L HN 0.754 nan 8.230 nan 0.000 0.448 96 K N -0.345 120.083 120.400 0.047 0.000 2.208 96 K HA 0.481 4.801 4.320 0.000 0.000 0.240 96 K C -0.129 176.472 176.600 0.001 0.000 1.088 96 K CA -0.828 55.475 56.287 0.027 0.000 0.902 96 K CB 0.521 33.040 32.500 0.032 0.000 1.355 96 K HN 0.278 nan 8.250 nan 0.000 0.526 97 D N 0.107 120.507 120.400 -0.001 0.000 2.116 97 D HA -0.154 4.486 4.640 0.000 0.000 0.193 97 D C 0.308 176.590 176.300 -0.030 0.000 0.998 97 D CA 1.546 55.539 54.000 -0.013 0.000 0.836 97 D CB 0.089 40.885 40.800 -0.007 0.000 0.951 97 D HN 0.298 nan 8.370 nan 0.000 0.449 98 R N 1.171 121.655 120.500 -0.027 0.000 2.621 98 R HA 0.258 4.599 4.340 0.000 0.000 0.292 98 R C -1.486 174.787 176.300 -0.047 0.000 0.969 98 R CA -0.387 55.687 56.100 -0.045 0.000 0.887 98 R CB 1.130 31.413 30.300 -0.028 0.000 1.180 98 R HN -0.038 nan 8.270 nan 0.000 0.450 99 N N 4.552 123.186 118.700 -0.111 0.000 2.310 99 N HA 0.377 5.117 4.740 0.000 0.000 0.292 99 N C -1.284 174.105 175.510 -0.201 0.000 1.049 99 N CA -0.600 52.369 53.050 -0.135 0.000 0.849 99 N CB 2.900 41.198 38.487 -0.316 0.000 1.532 99 N HN 0.467 nan 8.380 nan 0.000 0.479 100 L N 1.951 123.162 121.223 -0.019 0.000 2.404 100 L HA 0.590 4.930 4.340 0.000 0.000 0.272 100 L C -1.692 175.367 176.870 0.315 0.000 0.980 100 L CA -0.595 54.270 54.840 0.041 0.000 0.836 100 L CB 1.099 43.199 42.059 0.068 0.000 1.238 100 L HN 0.466 nan 8.230 nan 0.000 0.408 101 W N 3.941 125.277 121.300 0.061 0.000 2.706 101 W HA 0.512 5.172 4.660 0.000 0.000 0.346 101 W C -0.741 175.981 176.519 0.337 0.000 1.071 101 W CA -1.347 56.054 57.345 0.095 0.000 1.206 101 W CB 1.166 30.659 29.460 0.054 0.000 1.413 101 W HN 0.243 nan 8.180 nan 0.000 0.542 102 F N 2.588 122.678 119.950 0.234 0.000 2.480 102 F HA 0.464 4.992 4.527 0.001 0.000 0.329 102 F C -0.164 175.702 175.800 0.110 0.000 1.091 102 F CA -1.262 56.820 58.000 0.136 0.000 0.972 102 F CB 1.645 40.703 39.000 0.095 0.000 1.150 102 F HN -0.344 nan 8.300 nan 0.000 0.467 103 L N 4.637 125.993 121.223 0.221 0.000 2.305 103 L HA 0.560 4.901 4.340 0.000 0.000 0.284 103 L C -0.228 176.670 176.870 0.046 0.000 1.013 103 L CA -0.704 54.205 54.840 0.114 0.000 0.819 103 L CB 1.119 43.225 42.059 0.079 0.000 1.227 103 L HN 0.383 nan 8.230 nan 0.000 0.417 104 V N 0.402 120.311 119.914 -0.009 0.000 3.102 104 V HA 1.131 5.251 4.120 0.000 0.000 0.312 104 V C -0.143 175.752 176.094 -0.331 0.000 1.135 104 V CA -0.175 62.072 62.300 -0.089 0.000 1.022 104 V CB 1.972 33.802 31.823 0.011 0.000 1.056 104 V HN 0.950 nan 8.190 nan 0.000 0.436 105 G N 0.676 109.205 108.800 -0.452 0.000 2.356 105 G HA2 0.302 4.262 3.960 0.000 0.000 0.300 105 G HA3 0.302 4.262 3.960 0.000 0.000 0.300 105 G C -1.296 173.513 174.900 -0.152 0.000 1.331 105 G CA -0.688 44.046 45.100 -0.610 0.000 0.905 105 G HN 1.079 nan 8.290 nan 0.000 0.587 106 L N 0.207 121.392 121.223 -0.065 0.000 2.482 106 L HA 0.252 4.592 4.340 0.000 0.000 0.273 106 L C 1.001 177.892 176.870 0.035 0.000 1.228 106 L CA -0.319 54.566 54.840 0.074 0.000 0.827 106 L CB 0.296 42.393 42.059 0.064 0.000 1.099 106 L HN 0.579 nan 8.230 nan 0.000 0.494 107 Q N 0.985 120.814 119.800 0.050 0.000 2.274 107 Q HA 0.256 4.596 4.340 0.000 0.000 0.280 107 Q C 0.932 176.941 176.000 0.014 0.000 1.047 107 Q CA 1.108 56.928 55.803 0.029 0.000 0.907 107 Q CB 0.435 29.191 28.738 0.030 0.000 1.171 107 Q HN 0.812 nan 8.270 nan 0.000 0.381 108 G N 1.279 110.082 108.800 0.006 0.000 2.159 108 G HA2 -0.348 3.612 3.960 0.000 0.000 0.256 108 G HA3 -0.348 3.612 3.960 0.000 0.000 0.256 108 G C 0.968 175.865 174.900 -0.005 0.000 0.977 108 G CA 0.596 45.697 45.100 0.001 0.000 0.652 108 G HN 0.757 nan 8.290 nan 0.000 0.531 109 S N -0.652 115.039 115.700 -0.014 0.000 2.447 109 S HA 0.363 4.833 4.470 0.000 0.000 0.233 109 S C 2.112 176.700 174.600 -0.020 0.000 1.006 109 S CA 1.601 59.786 58.200 -0.025 0.000 0.957 109 S CB 0.077 63.246 63.200 -0.052 0.000 0.773 109 S HN 2.387 nan 8.310 nan 0.000 0.507 110 G N 0.848 109.639 108.800 -0.016 0.000 2.147 110 G HA2 -0.160 3.800 3.960 0.000 0.000 0.128 110 G HA3 -0.160 3.800 3.960 0.000 0.000 0.128 110 G C 0.559 175.455 174.900 -0.008 0.000 1.026 110 G CA 0.096 45.191 45.100 -0.009 0.000 0.693 110 G HN 0.449 nan 8.290 nan 0.000 0.499 111 K N -0.118 120.274 120.400 -0.013 0.000 1.991 111 K HA -0.077 4.243 4.320 0.000 0.000 0.212 111 K C 2.557 179.158 176.600 0.002 0.000 1.049 111 K CA 1.986 58.269 56.287 -0.008 0.000 0.932 111 K CB -0.380 32.109 32.500 -0.017 0.000 0.717 111 K HN 0.271 nan 8.250 nan 0.000 0.441 112 T N 0.893 115.446 114.554 -0.002 0.000 2.720 112 T HA -0.141 4.209 4.350 0.000 0.000 0.268 112 T C 1.980 176.682 174.700 0.003 0.000 1.037 112 T CA 1.942 64.042 62.100 -0.000 0.000 1.144 112 T CB -0.421 68.445 68.868 -0.003 0.000 0.864 112 T HN 0.312 nan 8.240 nan 0.000 0.444 113 T N 1.674 116.229 114.554 0.002 0.000 2.777 113 T HA -0.096 4.255 4.350 0.000 0.000 0.266 113 T C 2.285 176.986 174.700 0.001 0.000 1.040 113 T CA 1.546 63.647 62.100 0.002 0.000 1.141 113 T CB -0.674 68.195 68.868 0.002 0.000 0.868 113 T HN 0.389 nan 8.240 nan 0.000 0.444 114 T N 1.994 116.550 114.554 0.002 0.000 2.788 114 T HA -0.013 4.337 4.350 0.000 0.000 0.268 114 T C 2.393 177.100 174.700 0.011 0.000 1.044 114 T CA 1.064 63.163 62.100 -0.001 0.000 1.139 114 T CB -0.497 68.378 68.868 0.011 0.000 0.867 114 T HN 0.437 nan 8.240 nan 0.000 0.454 115 A N 1.489 124.324 122.820 0.026 0.000 1.902 115 A HA 0.132 4.452 4.320 0.000 0.000 0.217 115 A C 2.650 180.251 177.584 0.028 0.000 1.181 115 A CA 1.831 53.893 52.037 0.041 0.000 0.623 115 A CB -1.097 17.923 19.000 0.034 0.000 0.818 115 A HN 0.509 nan 8.150 nan 0.000 0.443 116 A N -0.289 122.539 122.820 0.014 0.000 1.930 116 A HA -0.138 4.182 4.320 0.000 0.000 0.217 116 A C 2.105 179.696 177.584 0.011 0.000 1.175 116 A CA 1.769 53.813 52.037 0.011 0.000 0.627 116 A CB -0.404 18.600 19.000 0.006 0.000 0.815 116 A HN 0.551 nan 8.150 nan 0.000 0.443 117 K N -0.353 120.046 120.400 -0.003 0.000 2.026 117 K HA -0.045 4.275 4.320 0.000 0.000 0.208 117 K C 1.851 178.437 176.600 -0.023 0.000 1.048 117 K CA 1.412 57.685 56.287 -0.022 0.000 0.929 117 K CB -0.406 32.059 32.500 -0.058 0.000 0.713 117 K HN 0.451 nan 8.250 nan 0.000 0.439 118 L N 0.573 121.783 121.223 -0.022 0.000 2.046 118 L HA -0.207 4.133 4.340 0.000 0.000 0.208 118 L C 2.610 179.594 176.870 0.190 0.000 1.077 118 L CA 1.171 56.048 54.840 0.062 0.000 0.747 118 L CB -0.611 41.529 42.059 0.134 0.000 0.896 118 L HN 0.226 nan 8.230 nan 0.000 0.432 119 A N -0.028 122.851 122.820 0.099 0.000 1.883 119 A HA -0.242 4.079 4.320 0.000 0.000 0.217 119 A C 2.215 179.844 177.584 0.076 0.000 1.186 119 A CA 1.892 53.974 52.037 0.075 0.000 0.624 119 A CB -0.722 18.294 19.000 0.027 0.000 0.822 119 A HN 0.328 nan 8.150 nan 0.000 0.444 120 L N -1.798 119.459 121.223 0.055 0.000 2.027 120 L HA -0.117 4.223 4.340 0.000 0.000 0.206 120 L C 2.312 179.199 176.870 0.028 0.000 1.074 120 L CA 2.358 57.218 54.840 0.033 0.000 0.745 120 L CB -0.920 41.154 42.059 0.026 0.000 0.898 120 L HN 0.513 nan 8.230 nan 0.000 0.433 121 Y N -0.878 119.358 120.300 -0.106 0.000 2.128 121 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 121 Y C 2.236 177.976 175.900 -0.266 0.000 1.154 121 Y CA 2.290 60.260 58.100 -0.217 0.000 1.149 121 Y CB -0.573 37.665 38.460 -0.370 0.000 0.976 121 Y HN 0.294 nan 8.280 nan 0.000 0.505 122 Y N 0.092 120.407 120.300 0.025 0.000 2.337 122 Y HA -0.105 4.445 4.550 0.000 0.000 0.293 122 Y C 2.576 178.416 175.900 -0.099 0.000 1.123 122 Y CA 1.476 59.539 58.100 -0.062 0.000 1.201 122 Y CB -0.270 38.182 38.460 -0.013 0.000 1.011 122 Y HN 0.053 nan 8.280 nan 0.000 0.545 123 K N 0.293 120.720 120.400 0.044 0.000 2.097 123 K HA -0.134 4.186 4.320 0.000 0.000 0.206 123 K C 2.212 178.785 176.600 -0.044 0.000 1.049 123 K CA 1.387 57.675 56.287 0.001 0.000 0.933 123 K CB -0.554 31.945 32.500 -0.002 0.000 0.717 123 K HN 0.373 nan 8.250 nan 0.000 0.442 124 G N 0.642 109.384 108.800 -0.098 0.000 2.559 124 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 124 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 124 G C 1.094 175.903 174.900 -0.151 0.000 1.126 124 G CA 0.283 45.306 45.100 -0.128 0.000 0.778 124 G HN 0.155 nan 8.290 nan 0.000 0.543 125 K N 0.129 120.431 120.400 -0.163 0.000 2.397 125 K HA 0.233 4.553 4.320 0.000 0.000 0.202 125 K C 1.463 178.042 176.600 -0.034 0.000 1.022 125 K CA 0.362 56.574 56.287 -0.124 0.000 1.141 125 K CB 0.604 33.005 32.500 -0.166 0.000 0.857 125 K HN 0.307 nan 8.250 nan 0.000 0.514 126 G N 1.676 110.459 108.800 -0.028 0.000 2.175 126 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 126 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 126 G C 0.176 175.076 174.900 -0.000 0.000 0.982 126 G CA -0.218 44.875 45.100 -0.011 0.000 0.641 126 G HN 0.147 nan 8.290 nan 0.000 0.527 127 R N 0.005 120.515 120.500 0.018 0.000 2.577 127 R HA 0.587 4.927 4.340 0.000 0.000 0.269 127 R C 0.459 176.749 176.300 -0.016 0.000 1.084 127 R CA -0.412 55.690 56.100 0.003 0.000 1.163 127 R CB 0.336 30.648 30.300 0.020 0.000 1.100 127 R HN 0.348 nan 8.270 nan 0.000 0.547 128 R N 1.657 122.132 120.500 -0.041 0.000 2.402 128 R HA 0.321 4.661 4.340 0.000 0.000 0.290 128 R C -2.317 173.945 176.300 -0.063 0.000 1.321 128 R CA -1.687 54.389 56.100 -0.041 0.000 1.283 128 R CB 1.440 31.718 30.300 -0.037 0.000 1.111 128 R HN 0.313 nan 8.270 nan 0.000 0.578 129 P HA 0.150 nan 4.420 nan 0.000 0.276 129 P C -1.194 176.070 177.300 -0.061 0.000 1.244 129 P CA -0.659 62.392 63.100 -0.082 0.000 0.801 129 P CB 0.799 32.462 31.700 -0.061 0.000 1.006 130 L N 2.499 123.680 121.223 -0.069 0.000 2.406 130 L HA 0.442 4.782 4.340 0.000 0.000 0.272 130 L C -1.563 175.284 176.870 -0.038 0.000 0.980 130 L CA -0.457 54.356 54.840 -0.045 0.000 0.831 130 L CB 0.918 42.952 42.059 -0.042 0.000 1.253 130 L HN 0.178 nan 8.230 nan 0.000 0.406 131 L N 5.493 126.702 121.223 -0.024 0.000 2.312 131 L HA 0.626 4.966 4.340 0.000 0.000 0.281 131 L C -0.629 176.234 176.870 -0.013 0.000 1.070 131 L CA -0.760 54.071 54.840 -0.014 0.000 0.805 131 L CB 1.736 43.789 42.059 -0.009 0.000 1.174 131 L HN 0.370 nan 8.230 nan 0.000 0.434 132 V N 2.959 122.866 119.914 -0.012 0.000 2.376 132 V HA 0.403 4.523 4.120 0.000 0.000 0.287 132 V C 0.290 176.366 176.094 -0.030 0.000 1.015 132 V CA -0.678 61.611 62.300 -0.018 0.000 0.834 132 V CB 1.502 33.316 31.823 -0.016 0.000 1.001 132 V HN 0.828 nan 8.190 nan 0.000 0.428 133 A N 3.872 126.676 122.820 -0.027 0.000 2.539 133 A HA 0.656 4.976 4.320 0.000 0.000 0.306 133 A C 1.148 178.708 177.584 -0.039 0.000 1.392 133 A CA 0.344 52.363 52.037 -0.029 0.000 1.060 133 A CB 0.367 19.355 19.000 -0.020 0.000 1.134 133 A HN 1.214 nan 8.150 nan 0.000 0.542 134 A N 2.088 124.871 122.820 -0.060 0.000 2.308 134 A HA 0.204 4.525 4.320 0.000 0.000 0.217 134 A C 0.710 178.260 177.584 -0.057 0.000 1.216 134 A CA 0.228 52.222 52.037 -0.072 0.000 0.864 134 A CB -0.025 18.898 19.000 -0.128 0.000 0.902 134 A HN 0.654 nan 8.150 nan 0.000 0.499 135 D N 1.193 121.566 120.400 -0.044 0.000 2.352 135 D HA 0.176 4.816 4.640 0.000 0.000 0.245 135 D C 1.035 177.322 176.300 -0.021 0.000 1.224 135 D CA 0.829 54.811 54.000 -0.030 0.000 0.879 135 D CB 0.828 41.615 40.800 -0.023 0.000 1.057 135 D HN 0.201 nan 8.370 nan 0.000 0.491 136 T N 0.190 114.733 114.554 -0.018 0.000 3.092 136 T HA 0.000 4.350 4.350 0.000 0.000 0.258 136 T C 1.190 175.885 174.700 -0.008 0.000 1.031 136 T CA -0.035 62.058 62.100 -0.012 0.000 0.925 136 T CB -0.009 68.852 68.868 -0.012 0.000 1.036 136 T HN 0.502 nan 8.240 nan 0.000 0.544 137 Q N 0.756 120.552 119.800 -0.007 0.000 2.394 137 Q HA 0.250 4.590 4.340 0.000 0.000 0.218 137 Q C 1.373 177.372 176.000 -0.002 0.000 0.907 137 Q CA -0.452 55.349 55.803 -0.003 0.000 0.919 137 Q CB 0.102 28.839 28.738 -0.001 0.000 1.051 137 Q HN 0.372 nan 8.270 nan 0.000 0.538 138 R N 2.453 122.951 120.500 -0.002 0.000 2.298 138 R HA 0.283 4.623 4.340 0.000 0.000 0.310 138 R C -2.417 173.882 176.300 -0.002 0.000 1.068 138 R CA -1.812 54.287 56.100 -0.001 0.000 0.957 138 R CB 0.445 30.744 30.300 -0.000 0.000 1.003 138 R HN -0.058 nan 8.270 nan 0.000 0.454 139 P HA -0.040 nan 4.420 nan 0.000 0.262 139 P C -0.404 176.895 177.300 -0.002 0.000 1.182 139 P CA 1.009 64.108 63.100 -0.001 0.000 0.761 139 P CB 0.905 32.605 31.700 -0.000 0.000 0.795 140 A N 3.097 125.915 122.820 -0.003 0.000 2.861 140 A HA -0.261 4.059 4.320 0.000 0.000 0.261 140 A C 1.824 179.406 177.584 -0.004 0.000 1.351 140 A CA 1.362 53.397 52.037 -0.003 0.000 0.904 140 A CB -2.329 16.670 19.000 -0.002 0.000 1.076 140 A HN 0.584 nan 8.150 nan 0.000 0.729 141 A N -0.679 122.138 122.820 -0.005 0.000 1.933 141 A HA -0.075 4.245 4.320 0.000 0.000 0.218 141 A C 2.013 179.592 177.584 -0.008 0.000 1.175 141 A CA 1.818 53.852 52.037 -0.006 0.000 0.628 141 A CB -0.365 18.631 19.000 -0.008 0.000 0.814 141 A HN 0.741 nan 8.150 nan 0.000 0.444 142 R N -0.788 119.707 120.500 -0.008 0.000 2.090 142 R HA -0.074 4.266 4.340 0.000 0.000 0.228 142 R C 2.282 178.577 176.300 -0.007 0.000 1.110 142 R CA 1.268 57.362 56.100 -0.009 0.000 0.973 142 R CB -0.244 30.050 30.300 -0.010 0.000 0.869 142 R HN 0.745 nan 8.270 nan 0.000 0.440 143 E N 0.981 121.178 120.200 -0.006 0.000 2.077 143 E HA -0.279 4.071 4.350 0.000 0.000 0.193 143 E C 2.024 178.621 176.600 -0.004 0.000 0.989 143 E CA 1.208 57.606 56.400 -0.004 0.000 0.800 143 E CB 0.118 29.816 29.700 -0.003 0.000 0.746 143 E HN 0.312 nan 8.360 nan 0.000 0.452 144 Q N 0.239 120.036 119.800 -0.004 0.000 2.030 144 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 144 Q C 2.332 178.331 176.000 -0.003 0.000 0.986 144 Q CA 1.647 57.448 55.803 -0.003 0.000 0.843 144 Q CB -0.143 28.593 28.738 -0.003 0.000 0.904 144 Q HN 0.315 nan 8.270 nan 0.000 0.420 145 L N 0.964 122.184 121.223 -0.005 0.000 2.141 145 L HA -0.106 4.234 4.340 0.000 0.000 0.209 145 L C 2.473 179.340 176.870 -0.005 0.000 1.094 145 L CA 1.614 56.451 54.840 -0.005 0.000 0.763 145 L CB -0.557 41.498 42.059 -0.007 0.000 0.908 145 L HN 0.189 nan 8.230 nan 0.000 0.437 146 R N -0.636 119.861 120.500 -0.005 0.000 2.073 146 R HA -0.162 4.178 4.340 0.000 0.000 0.234 146 R C 2.220 178.518 176.300 -0.004 0.000 1.134 146 R CA 1.896 57.993 56.100 -0.005 0.000 0.952 146 R CB -0.376 29.921 30.300 -0.005 0.000 0.850 146 R HN 0.423 nan 8.270 nan 0.000 0.433 147 L N 0.689 121.910 121.223 -0.003 0.000 2.046 147 L HA -0.184 4.156 4.340 0.000 0.000 0.208 147 L C 2.498 179.367 176.870 -0.001 0.000 1.077 147 L CA 1.082 55.921 54.840 -0.002 0.000 0.747 147 L CB -0.376 41.682 42.059 -0.001 0.000 0.896 147 L HN 0.261 nan 8.230 nan 0.000 0.432 148 L N -0.546 120.677 121.223 -0.001 0.000 2.046 148 L HA -0.121 4.219 4.340 0.000 0.000 0.208 148 L C 2.710 179.579 176.870 -0.000 0.000 1.077 148 L CA 1.299 56.139 54.840 0.000 0.000 0.747 148 L CB -1.205 40.854 42.059 0.001 0.000 0.896 148 L HN 0.316 nan 8.230 nan 0.000 0.432 149 G N -0.091 108.708 108.800 -0.002 0.000 2.440 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 149 G C 1.403 176.301 174.900 -0.003 0.000 1.154 149 G CA 0.744 45.842 45.100 -0.003 0.000 0.767 149 G HN 0.444 nan 8.290 nan 0.000 0.552 150 E N 0.146 120.345 120.200 -0.003 0.000 2.077 150 E HA -0.128 4.222 4.350 0.000 0.000 0.193 150 E C 2.354 178.953 176.600 -0.002 0.000 0.989 150 E CA 1.030 57.428 56.400 -0.003 0.000 0.800 150 E CB -0.131 29.567 29.700 -0.003 0.000 0.746 150 E HN 0.443 nan 8.360 nan 0.000 0.452 151 K N 1.165 121.564 120.400 -0.001 0.000 2.057 151 K HA -0.128 4.192 4.320 0.000 0.000 0.207 151 K C 2.074 178.674 176.600 0.000 0.000 1.049 151 K CA 1.580 57.867 56.287 0.000 0.000 0.931 151 K CB 0.099 32.599 32.500 0.001 0.000 0.714 151 K HN 0.166 nan 8.250 nan 0.000 0.440 152 V N -2.758 117.157 119.914 0.001 0.000 3.649 152 V HA 0.306 4.426 4.120 0.000 0.000 0.275 152 V C 0.720 176.814 176.094 -0.001 0.000 1.281 152 V CA 0.402 62.703 62.300 0.001 0.000 1.143 152 V CB -0.323 31.503 31.823 0.005 0.000 0.892 152 V HN 0.384 nan 8.190 nan 0.000 0.441 153 G N 0.186 108.985 108.800 -0.003 0.000 2.272 153 G HA2 -0.158 3.802 3.960 0.000 0.000 0.280 153 G HA3 -0.158 3.802 3.960 0.000 0.000 0.280 153 G C -0.234 174.662 174.900 -0.006 0.000 1.067 153 G CA 0.292 45.389 45.100 -0.005 0.000 0.902 153 G HN 1.018 nan 8.290 nan 0.000 0.500 154 V N 0.256 120.166 119.914 -0.006 0.000 2.709 154 V HA 0.535 4.655 4.120 0.000 0.000 0.308 154 V C -1.945 174.143 176.094 -0.010 0.000 1.062 154 V CA -1.780 60.514 62.300 -0.009 0.000 0.901 154 V CB 2.449 34.268 31.823 -0.007 0.000 1.003 154 V HN 0.162 nan 8.190 nan 0.000 0.425 155 P HA 0.196 nan 4.420 nan 0.000 0.267 155 P C -1.055 176.237 177.300 -0.013 0.000 1.200 155 P CA 0.082 63.174 63.100 -0.013 0.000 0.772 155 P CB 0.531 32.222 31.700 -0.015 0.000 0.855 156 V N 4.203 124.110 119.914 -0.011 0.000 2.577 156 V HA 0.334 4.454 4.120 0.000 0.000 0.303 156 V C -0.206 175.882 176.094 -0.010 0.000 1.042 156 V CA -0.633 61.661 62.300 -0.011 0.000 0.872 156 V CB 1.799 33.617 31.823 -0.009 0.000 0.998 156 V HN 0.415 nan 8.190 nan 0.000 0.423 157 L N 4.602 125.818 121.223 -0.011 0.000 2.272 157 L HA 0.611 4.951 4.340 0.000 0.000 0.289 157 L C -0.081 176.782 176.870 -0.012 0.000 1.032 157 L CA -0.133 54.701 54.840 -0.010 0.000 0.810 157 L CB 1.190 43.244 42.059 -0.009 0.000 1.205 157 L HN 0.685 nan 8.230 nan 0.000 0.422 158 E N 4.483 124.676 120.200 -0.011 0.000 2.134 158 E HA 0.281 4.632 4.350 0.000 0.000 0.278 158 E C -0.710 175.883 176.600 -0.012 0.000 0.959 158 E CA -0.812 55.580 56.400 -0.012 0.000 0.783 158 E CB 2.187 31.881 29.700 -0.010 0.000 1.095 158 E HN 0.379 nan 8.360 nan 0.000 0.399 159 V N 4.499 124.403 119.914 -0.016 0.000 2.740 159 V HA 0.023 4.144 4.120 0.000 0.000 0.303 159 V C 0.527 176.613 176.094 -0.012 0.000 1.054 159 V CA 0.324 62.615 62.300 -0.015 0.000 1.106 159 V CB 0.422 32.232 31.823 -0.023 0.000 0.957 159 V HN 0.677 nan 8.190 nan 0.000 0.486 160 M N 2.388 121.983 119.600 -0.009 0.000 2.359 160 M HA 0.345 4.825 4.480 0.000 0.000 0.322 160 M C -0.254 176.043 176.300 -0.006 0.000 1.166 160 M CA -0.790 54.506 55.300 -0.007 0.000 1.067 160 M CB 0.568 33.165 32.600 -0.004 0.000 1.523 160 M HN 0.486 nan 8.290 nan 0.000 0.467 161 D N 1.656 122.053 120.400 -0.005 0.000 2.472 161 D HA 0.216 4.856 4.640 0.000 0.000 0.248 161 D C 1.164 177.462 176.300 -0.003 0.000 1.174 161 D CA 1.483 55.480 54.000 -0.005 0.000 0.883 161 D CB 0.369 41.167 40.800 -0.004 0.000 1.149 161 D HN 0.876 nan 8.370 nan 0.000 0.488 162 G N 2.567 111.365 108.800 -0.003 0.000 2.184 162 G HA2 -0.349 3.611 3.960 0.000 0.000 0.264 162 G HA3 -0.349 3.611 3.960 0.000 0.000 0.264 162 G C 0.444 175.344 174.900 -0.001 0.000 0.975 162 G CA 0.255 45.354 45.100 -0.002 0.000 0.642 162 G HN 0.601 nan 8.290 nan 0.000 0.536 163 E N 1.505 121.704 120.200 -0.002 0.000 2.415 163 E HA 0.404 4.754 4.350 0.000 0.000 0.263 163 E C 1.285 177.886 176.600 0.002 0.000 0.995 163 E CA 0.388 56.788 56.400 -0.000 0.000 0.915 163 E CB 0.296 29.994 29.700 -0.002 0.000 0.951 163 E HN 0.587 nan 8.360 nan 0.000 0.449 164 S N 3.580 119.283 115.700 0.005 0.000 2.614 164 S HA 0.163 4.633 4.470 0.000 0.000 0.265 164 S C -1.912 172.696 174.600 0.014 0.000 1.303 164 S CA -1.183 57.023 58.200 0.009 0.000 1.000 164 S CB 1.263 64.469 63.200 0.011 0.000 0.935 164 S HN 0.360 nan 8.310 nan 0.000 0.551 165 P HA -0.033 nan 4.420 nan 0.000 0.216 165 P C 1.066 178.387 177.300 0.034 0.000 1.153 165 P CA 1.133 64.253 63.100 0.033 0.000 0.848 165 P CB -0.005 31.721 31.700 0.045 0.000 0.787 166 E N -0.816 119.401 120.200 0.028 0.000 2.110 166 E HA -0.151 4.199 4.350 0.000 0.000 0.193 166 E C 2.199 178.811 176.600 0.021 0.000 0.988 166 E CA 1.431 57.846 56.400 0.025 0.000 0.804 166 E CB -1.041 28.671 29.700 0.019 0.000 0.745 166 E HN 0.110 nan 8.360 nan 0.000 0.458 167 S N -0.330 115.380 115.700 0.016 0.000 2.368 167 S HA -0.081 4.389 4.470 0.000 0.000 0.224 167 S C 1.906 176.514 174.600 0.013 0.000 1.029 167 S CA 0.767 58.974 58.200 0.012 0.000 0.988 167 S CB -0.226 62.979 63.200 0.008 0.000 0.838 167 S HN 0.193 nan 8.310 nan 0.000 0.462 168 I N 1.403 121.982 120.570 0.015 0.000 2.163 168 I HA -0.199 3.972 4.170 0.000 0.000 0.243 168 I C 2.904 179.036 176.117 0.025 0.000 1.085 168 I CA 1.488 62.797 61.300 0.015 0.000 1.347 168 I CB -0.460 37.549 38.000 0.014 0.000 1.044 168 I HN 0.331 nan 8.210 nan 0.000 0.408 169 R N 1.285 121.806 120.500 0.035 0.000 2.083 169 R HA -0.232 4.108 4.340 0.000 0.000 0.237 169 R C 2.478 178.794 176.300 0.026 0.000 1.137 169 R CA 1.851 57.974 56.100 0.040 0.000 0.951 169 R CB -0.319 30.007 30.300 0.043 0.000 0.851 169 R HN 0.294 nan 8.270 nan 0.000 0.434 170 R N 0.384 120.896 120.500 0.020 0.000 2.080 170 R HA -0.140 4.200 4.340 0.000 0.000 0.236 170 R C 2.357 178.663 176.300 0.010 0.000 1.137 170 R CA 1.857 57.965 56.100 0.013 0.000 0.943 170 R CB -0.167 30.140 30.300 0.011 0.000 0.846 170 R HN 0.235 nan 8.270 nan 0.000 0.431 171 R N -0.156 120.350 120.500 0.009 0.000 2.092 171 R HA -0.056 4.284 4.340 0.000 0.000 0.231 171 R C 2.327 178.630 176.300 0.005 0.000 1.119 171 R CA 1.340 57.444 56.100 0.005 0.000 0.970 171 R CB -0.255 30.047 30.300 0.003 0.000 0.864 171 R HN 0.151 nan 8.270 nan 0.000 0.440 172 V N 1.507 121.427 119.914 0.010 0.000 2.343 172 V HA -0.225 3.895 4.120 0.000 0.000 0.247 172 V C 2.546 178.644 176.094 0.007 0.000 1.051 172 V CA 1.732 64.039 62.300 0.011 0.000 1.036 172 V CB -0.452 31.386 31.823 0.025 0.000 0.654 172 V HN 0.332 nan 8.190 nan 0.000 0.451 173 E N 0.493 120.700 120.200 0.010 0.000 2.051 173 E HA -0.280 4.070 4.350 0.000 0.000 0.192 173 E C 2.260 178.860 176.600 0.001 0.000 0.991 173 E CA 1.987 58.391 56.400 0.006 0.000 0.799 173 E CB -0.097 29.608 29.700 0.009 0.000 0.748 173 E HN 0.767 nan 8.360 nan 0.000 0.449 174 E N 0.544 120.745 120.200 0.002 0.000 2.051 174 E HA -0.218 4.132 4.350 0.000 0.000 0.192 174 E C 2.236 178.834 176.600 -0.004 0.000 0.991 174 E CA 1.396 57.795 56.400 -0.001 0.000 0.799 174 E CB -0.078 29.622 29.700 0.000 0.000 0.748 174 E HN 0.076 nan 8.360 nan 0.000 0.449 175 K N -0.130 120.267 120.400 -0.004 0.000 2.057 175 K HA -0.098 4.222 4.320 0.000 0.000 0.206 175 K C 2.057 178.651 176.600 -0.011 0.000 1.050 175 K CA 1.036 57.319 56.287 -0.007 0.000 0.935 175 K CB -0.156 32.340 32.500 -0.007 0.000 0.715 175 K HN 0.182 nan 8.250 nan 0.000 0.439 176 A N 1.335 124.148 122.820 -0.012 0.000 1.933 176 A HA -0.175 4.146 4.320 0.000 0.000 0.218 176 A C 2.114 179.688 177.584 -0.017 0.000 1.175 176 A CA 1.457 53.483 52.037 -0.019 0.000 0.628 176 A CB -0.471 18.517 19.000 -0.020 0.000 0.814 176 A HN 0.336 nan 8.150 nan 0.000 0.444 177 R N -0.455 120.038 120.500 -0.012 0.000 2.057 177 R HA 0.036 4.376 4.340 0.000 0.000 0.229 177 R C 1.949 178.243 176.300 -0.010 0.000 1.136 177 R CA 1.301 57.395 56.100 -0.011 0.000 0.952 177 R CB -0.354 29.942 30.300 -0.007 0.000 0.848 177 R HN 0.500 nan 8.270 nan 0.000 0.430 178 L N 0.474 121.692 121.223 -0.009 0.000 2.201 178 L HA -0.115 4.225 4.340 0.000 0.000 0.212 178 L C 1.178 178.042 176.870 -0.010 0.000 1.105 178 L CA 1.331 56.166 54.840 -0.008 0.000 0.775 178 L CB -0.113 41.942 42.059 -0.007 0.000 0.913 178 L HN 0.296 nan 8.230 nan 0.000 0.440 179 E N -0.366 119.826 120.200 -0.013 0.000 2.501 179 E HA 0.262 4.612 4.350 0.000 0.000 0.200 179 E C 0.719 177.308 176.600 -0.018 0.000 1.016 179 E CA 0.347 56.738 56.400 -0.015 0.000 0.921 179 E CB 0.614 30.305 29.700 -0.015 0.000 1.034 179 E HN 0.292 nan 8.360 nan 0.000 0.468 180 A N 2.365 125.174 122.820 -0.018 0.000 2.640 180 A HA -0.229 4.091 4.320 0.000 0.000 0.300 180 A C 0.034 177.600 177.584 -0.030 0.000 1.499 180 A CA 0.676 52.700 52.037 -0.022 0.000 0.759 180 A CB -1.177 17.812 19.000 -0.019 0.000 1.048 180 A HN 0.146 nan 8.150 nan 0.000 0.450 181 R N 0.216 120.695 120.500 -0.035 0.000 2.441 181 R HA 0.378 4.719 4.340 0.000 0.000 0.284 181 R C 0.620 176.882 176.300 -0.063 0.000 1.070 181 R CA 0.113 56.184 56.100 -0.049 0.000 1.047 181 R CB 0.588 30.859 30.300 -0.049 0.000 1.016 181 R HN 0.693 nan 8.270 nan 0.000 0.477 182 D N 0.999 121.347 120.400 -0.086 0.000 2.527 182 D HA 0.058 4.699 4.640 0.000 0.000 0.224 182 D C -0.217 175.974 176.300 -0.181 0.000 1.217 182 D CA -0.249 53.688 54.000 -0.105 0.000 0.819 182 D CB 0.148 40.899 40.800 -0.082 0.000 1.061 182 D HN 0.182 nan 8.370 nan 0.000 0.515 183 L N 1.122 122.212 121.223 -0.221 0.000 2.568 183 L HA 0.456 4.796 4.340 0.000 0.000 0.262 183 L C -1.785 174.904 176.870 -0.302 0.000 0.980 183 L CA -0.644 53.965 54.840 -0.385 0.000 0.882 183 L CB 1.333 43.094 42.059 -0.496 0.000 1.198 183 L HN -0.060 nan 8.230 nan 0.000 0.425 184 I N 5.639 126.052 120.570 -0.261 0.000 2.315 184 I HA 0.348 4.518 4.170 0.000 0.000 0.291 184 I C -0.597 175.460 176.117 -0.099 0.000 1.006 184 I CA -0.422 60.800 61.300 -0.130 0.000 1.265 184 I CB 1.189 39.161 38.000 -0.046 0.000 1.387 184 I HN 0.456 nan 8.210 nan 0.000 0.475 185 L N 7.429 128.623 121.223 -0.048 0.000 2.295 185 L HA 0.423 4.763 4.340 0.000 0.000 0.281 185 L C -0.492 176.419 176.870 0.069 0.000 1.018 185 L CA -0.744 54.120 54.840 0.041 0.000 0.841 185 L CB 1.405 43.474 42.059 0.017 0.000 1.218 185 L HN 0.304 nan 8.230 nan 0.000 0.424 186 V N 1.666 121.659 119.914 0.132 0.000 2.334 186 V HA 0.120 4.241 4.120 0.000 0.000 0.267 186 V C -0.083 175.980 176.094 -0.053 0.000 1.040 186 V CA -0.434 61.867 62.300 0.002 0.000 0.866 186 V CB 1.279 33.035 31.823 -0.112 0.000 1.019 186 V HN 0.611 nan 8.190 nan 0.000 0.468 187 D N 4.529 124.897 120.400 -0.053 0.000 2.339 187 D HA 0.305 4.946 4.640 0.000 0.000 0.241 187 D C 0.509 176.754 176.300 -0.091 0.000 1.183 187 D CA -0.031 53.942 54.000 -0.045 0.000 0.859 187 D CB 1.064 41.851 40.800 -0.022 0.000 1.067 187 D HN 0.690 nan 8.370 nan 0.000 0.484 188 T N 0.750 115.244 114.554 -0.100 0.000 2.934 188 T HA 0.732 5.082 4.350 0.000 0.000 0.283 188 T C 0.431 175.106 174.700 -0.041 0.000 1.005 188 T CA -0.944 61.094 62.100 -0.103 0.000 1.041 188 T CB 1.470 70.262 68.868 -0.127 0.000 1.042 188 T HN 0.394 nan 8.240 nan 0.000 0.505 189 A N 1.046 123.850 122.820 -0.027 0.000 2.425 189 A HA 0.607 4.927 4.320 0.000 0.000 0.242 189 A C 1.010 178.609 177.584 0.024 0.000 1.077 189 A CA -0.191 51.844 52.037 -0.002 0.000 0.781 189 A CB -0.655 18.344 19.000 -0.000 0.000 1.020 189 A HN 1.305 nan 8.150 nan 0.000 0.494 190 G N 0.299 109.115 108.800 0.027 0.000 2.483 190 G HA2 0.507 4.467 3.960 0.000 0.000 0.248 190 G HA3 0.507 4.467 3.960 0.000 0.000 0.248 190 G C 0.072 175.020 174.900 0.080 0.000 1.248 190 G CA -0.316 44.815 45.100 0.051 0.000 0.838 190 G HN 1.122 nan 8.290 nan 0.000 0.566 191 R N 1.326 121.912 120.500 0.144 0.000 2.680 191 R HA 0.413 4.753 4.340 0.000 0.000 0.269 191 R C -1.256 175.142 176.300 0.164 0.000 1.026 191 R CA -1.052 55.124 56.100 0.128 0.000 0.889 191 R CB 1.015 31.381 30.300 0.111 0.000 1.241 191 R HN 0.366 nan 8.270 nan 0.000 0.463 192 L N 2.800 124.068 121.223 0.076 0.000 2.426 192 L HA 0.064 4.405 4.340 0.000 0.000 0.271 192 L C 1.834 178.685 176.870 -0.033 0.000 1.169 192 L CA -0.454 54.419 54.840 0.054 0.000 0.836 192 L CB 1.143 43.213 42.059 0.019 0.000 1.112 192 L HN 0.799 nan 8.230 nan 0.000 0.465 193 Q N 4.486 124.251 119.800 -0.059 0.000 2.500 193 Q HA -0.127 4.213 4.340 0.000 0.000 0.213 193 Q C 1.004 176.874 176.000 -0.216 0.000 0.974 193 Q CA 1.430 57.049 55.803 -0.308 0.000 0.918 193 Q CB -0.168 28.450 28.738 -0.199 0.000 0.980 193 Q HN 0.877 nan 8.270 nan 0.000 0.505 194 I N -2.773 117.731 120.570 -0.110 0.000 4.025 194 I HA 0.329 4.499 4.170 0.000 0.000 0.336 194 I C 0.085 176.162 176.117 -0.066 0.000 1.390 194 I CA -0.502 60.750 61.300 -0.080 0.000 1.099 194 I CB 0.273 38.246 38.000 -0.044 0.000 1.049 194 I HN -0.223 nan 8.210 nan 0.000 0.394 195 D N 3.080 123.438 120.400 -0.070 0.000 2.402 195 D HA 0.014 4.654 4.640 0.000 0.000 0.235 195 D C 1.129 177.395 176.300 -0.056 0.000 1.226 195 D CA 0.230 54.202 54.000 -0.047 0.000 0.918 195 D CB 0.849 41.631 40.800 -0.030 0.000 1.043 195 D HN 0.186 nan 8.370 nan 0.000 0.506 196 E N 3.284 123.457 120.200 -0.046 0.000 2.049 196 E HA -0.148 4.202 4.350 0.000 0.000 0.198 196 E C -0.804 175.777 176.600 -0.032 0.000 1.007 196 E CA 1.229 57.603 56.400 -0.042 0.000 0.809 196 E CB -1.193 28.488 29.700 -0.032 0.000 0.749 196 E HN 0.527 nan 8.360 nan 0.000 0.450 197 P HA -0.115 nan 4.420 nan 0.000 0.215 197 P C 1.751 179.044 177.300 -0.012 0.000 1.157 197 P CA 1.056 64.148 63.100 -0.014 0.000 0.868 197 P CB -0.101 31.593 31.700 -0.010 0.000 0.788 198 L N -2.167 119.047 121.223 -0.014 0.000 2.156 198 L HA -0.102 4.238 4.340 0.000 0.000 0.208 198 L C 2.382 179.245 176.870 -0.011 0.000 1.095 198 L CA 1.077 55.913 54.840 -0.006 0.000 0.770 198 L CB -0.708 41.352 42.059 0.001 0.000 0.914 198 L HN 0.011 nan 8.230 nan 0.000 0.439 199 M N -0.408 119.165 119.600 -0.045 0.000 2.254 199 M HA -0.044 4.436 4.480 0.000 0.000 0.265 199 M C 2.314 178.597 176.300 -0.030 0.000 1.066 199 M CA 1.483 56.739 55.300 -0.073 0.000 1.123 199 M CB -1.456 31.055 32.600 -0.148 0.000 1.388 199 M HN 0.263 nan 8.290 nan 0.000 0.425 200 G N 0.020 108.808 108.800 -0.021 0.000 2.403 200 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 200 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 200 G C 1.488 176.397 174.900 0.015 0.000 1.154 200 G CA 0.335 45.433 45.100 -0.004 0.000 0.784 200 G HN 0.505 nan 8.290 nan 0.000 0.538 201 E N -0.083 120.125 120.200 0.014 0.000 2.106 201 E HA 0.013 4.364 4.350 0.000 0.000 0.192 201 E C 2.403 179.030 176.600 0.046 0.000 0.984 201 E CA 0.217 56.632 56.400 0.024 0.000 0.806 201 E CB -0.141 29.567 29.700 0.014 0.000 0.750 201 E HN 0.332 nan 8.360 nan 0.000 0.458 202 L N 0.589 121.846 121.223 0.057 0.000 2.056 202 L HA -0.154 4.186 4.340 0.000 0.000 0.207 202 L C 2.453 179.414 176.870 0.153 0.000 1.078 202 L CA 1.015 55.920 54.840 0.108 0.000 0.749 202 L CB -0.297 41.840 42.059 0.130 0.000 0.901 202 L HN 0.129 nan 8.230 nan 0.000 0.433 203 A N -0.065 122.814 122.820 0.098 0.000 1.902 203 A HA -0.265 4.055 4.320 0.000 0.000 0.217 203 A C 2.242 179.880 177.584 0.089 0.000 1.181 203 A CA 1.743 53.832 52.037 0.087 0.000 0.623 203 A CB -0.458 18.567 19.000 0.042 0.000 0.818 203 A HN 0.367 nan 8.150 nan 0.000 0.443 204 R N -0.372 120.173 120.500 0.075 0.000 2.075 204 R HA -0.046 4.294 4.340 0.000 0.000 0.232 204 R C 1.828 178.189 176.300 0.102 0.000 1.126 204 R CA 1.593 57.734 56.100 0.068 0.000 0.963 204 R CB -1.009 29.319 30.300 0.047 0.000 0.858 204 R HN 0.395 nan 8.270 nan 0.000 0.435 205 L N 1.114 122.418 121.223 0.135 0.000 2.083 205 L HA -0.093 4.247 4.340 0.000 0.000 0.209 205 L C 2.190 179.260 176.870 0.333 0.000 1.083 205 L CA 2.056 57.012 54.840 0.193 0.000 0.752 205 L CB -0.620 41.521 42.059 0.137 0.000 0.899 205 L HN 0.298 nan 8.230 nan 0.000 0.433 206 K N -0.196 120.411 120.400 0.344 0.000 2.057 206 K HA -0.219 4.101 4.320 0.000 0.000 0.207 206 K C 1.924 178.554 176.600 0.051 0.000 1.049 206 K CA 1.699 58.089 56.287 0.171 0.000 0.931 206 K CB -0.213 32.342 32.500 0.093 0.000 0.714 206 K HN 0.688 nan 8.250 nan 0.000 0.440 207 E N 0.148 120.387 120.200 0.064 0.000 2.150 207 E HA -0.136 4.214 4.350 0.000 0.000 0.193 207 E C 1.868 178.492 176.600 0.040 0.000 0.985 207 E CA 1.233 57.653 56.400 0.034 0.000 0.814 207 E CB -0.158 29.561 29.700 0.032 0.000 0.752 207 E HN 0.120 nan 8.360 nan 0.000 0.466 208 V N 0.839 120.795 119.914 0.069 0.000 2.346 208 V HA -0.167 3.953 4.120 0.000 0.000 0.244 208 V C 2.157 178.296 176.094 0.075 0.000 1.037 208 V CA 1.082 63.422 62.300 0.067 0.000 1.029 208 V CB -0.227 31.640 31.823 0.074 0.000 0.663 208 V HN 0.162 nan 8.190 nan 0.000 0.454 209 L N 0.428 121.724 121.223 0.121 0.000 2.209 209 L HA 0.362 4.702 4.340 0.000 0.000 0.207 209 L C 1.613 178.500 176.870 0.029 0.000 1.094 209 L CA 1.443 56.358 54.840 0.125 0.000 0.790 209 L CB -1.130 41.113 42.059 0.306 0.000 0.932 209 L HN 0.495 nan 8.230 nan 0.000 0.447 210 G N 0.599 109.374 108.800 -0.041 0.000 2.370 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.295 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.295 210 G C -2.185 172.632 174.900 -0.139 0.000 1.045 210 G CA -0.396 44.652 45.100 -0.087 0.000 1.199 210 G HN 0.176 nan 8.290 nan 0.000 0.513 211 P HA 0.221 nan 4.420 nan 0.000 0.268 211 P C 0.621 177.850 177.300 -0.118 0.000 1.205 211 P CA -0.291 62.630 63.100 -0.299 0.000 0.771 211 P CB 0.747 31.982 31.700 -0.775 0.000 0.858 212 D N 0.743 121.168 120.400 0.041 0.000 2.305 212 D HA -0.006 4.634 4.640 0.000 0.000 0.206 212 D C 0.136 176.412 176.300 -0.041 0.000 0.974 212 D CA 1.115 55.149 54.000 0.056 0.000 0.871 212 D CB 0.590 41.500 40.800 0.183 0.000 0.947 212 D HN 0.474 nan 8.370 nan 0.000 0.516 213 E N 0.528 120.665 120.200 -0.106 0.000 2.308 213 E HA 0.368 4.718 4.350 0.000 0.000 0.275 213 E C -1.068 175.432 176.600 -0.168 0.000 0.890 213 E CA -0.625 55.584 56.400 -0.319 0.000 0.754 213 E CB 3.418 32.505 29.700 -1.023 0.000 1.207 213 E HN -0.246 nan 8.360 nan 0.000 0.426 214 V N 3.647 123.494 119.914 -0.111 0.000 2.380 214 V HA 0.344 4.465 4.120 0.000 0.000 0.286 214 V C -0.327 175.765 176.094 -0.003 0.000 1.015 214 V CA -0.587 61.711 62.300 -0.003 0.000 0.834 214 V CB 1.022 32.845 31.823 0.000 0.000 1.009 214 V HN 0.452 nan 8.190 nan 0.000 0.428 215 L N 5.511 126.755 121.223 0.035 0.000 2.272 215 L HA 0.529 4.870 4.340 0.000 0.000 0.289 215 L C -0.358 176.492 176.870 -0.034 0.000 1.032 215 L CA -0.692 54.152 54.840 0.007 0.000 0.810 215 L CB 1.506 43.603 42.059 0.062 0.000 1.205 215 L HN 0.448 nan 8.230 nan 0.000 0.422 216 L N 5.252 126.415 121.223 -0.100 0.000 2.278 216 L HA 0.312 4.652 4.340 0.000 0.000 0.287 216 L C -0.263 176.512 176.870 -0.158 0.000 1.072 216 L CA 0.104 54.826 54.840 -0.197 0.000 0.819 216 L CB 1.219 43.148 42.059 -0.217 0.000 1.176 216 L HN 0.285 nan 8.230 nan 0.000 0.435 217 V N 6.987 126.804 119.914 -0.160 0.000 2.368 217 V HA 0.286 4.406 4.120 0.000 0.000 0.266 217 V C -0.051 175.969 176.094 -0.123 0.000 1.045 217 V CA -0.394 61.845 62.300 -0.102 0.000 0.899 217 V CB 0.956 32.739 31.823 -0.066 0.000 1.006 217 V HN 0.640 nan 8.190 nan 0.000 0.470 218 L N 4.754 125.917 121.223 -0.101 0.000 2.313 218 L HA 0.585 4.925 4.340 0.000 0.000 0.283 218 L C -0.122 176.715 176.870 -0.055 0.000 1.013 218 L CA -0.114 54.673 54.840 -0.089 0.000 0.816 218 L CB 1.627 43.626 42.059 -0.101 0.000 1.236 218 L HN 0.601 nan 8.230 nan 0.000 0.419 219 D N 3.589 123.965 120.400 -0.040 0.000 2.390 219 D HA 0.150 4.790 4.640 0.000 0.000 0.249 219 D C 0.945 177.235 176.300 -0.016 0.000 1.144 219 D CA 0.613 54.601 54.000 -0.020 0.000 0.880 219 D CB 2.035 42.827 40.800 -0.013 0.000 1.182 219 D HN 0.750 nan 8.370 nan 0.000 0.451 220 A N 4.405 127.222 122.820 -0.004 0.000 2.024 220 A HA -0.193 4.128 4.320 0.000 0.000 0.220 220 A C 2.066 179.651 177.584 0.001 0.000 1.164 220 A CA 1.679 53.718 52.037 0.003 0.000 0.643 220 A CB -0.682 18.331 19.000 0.023 0.000 0.806 220 A HN 0.808 nan 8.150 nan 0.000 0.451 221 M N -1.678 117.923 119.600 0.001 0.000 2.618 221 M HA 0.121 4.602 4.480 0.000 0.000 0.240 221 M C 0.050 176.348 176.300 -0.003 0.000 1.123 221 M CA 0.455 55.756 55.300 0.001 0.000 1.060 221 M CB -0.779 31.823 32.600 0.003 0.000 1.535 221 M HN 0.029 nan 8.290 nan 0.000 0.507 222 T N 2.242 116.792 114.554 -0.007 0.000 2.933 222 T HA 0.308 4.658 4.350 0.000 0.000 0.306 222 T C 0.894 175.589 174.700 -0.008 0.000 1.045 222 T CA 0.422 62.518 62.100 -0.007 0.000 1.143 222 T CB 0.939 69.799 68.868 -0.012 0.000 1.003 222 T HN 0.558 nan 8.240 nan 0.000 0.540 223 G N 1.145 109.943 108.800 -0.004 0.000 2.714 223 G HA2 0.141 4.101 3.960 0.000 0.000 0.197 223 G HA3 0.141 4.101 3.960 0.000 0.000 0.197 223 G C 0.944 175.840 174.900 -0.007 0.000 1.449 223 G CA -0.384 44.713 45.100 -0.005 0.000 1.065 223 G HN 0.563 nan 8.290 nan 0.000 0.575 224 Q N -0.150 119.646 119.800 -0.006 0.000 2.197 224 Q HA -0.106 4.234 4.340 0.000 0.000 0.207 224 Q C 2.045 178.045 176.000 0.000 0.000 0.984 224 Q CA 0.998 56.798 55.803 -0.006 0.000 0.869 224 Q CB -0.132 28.603 28.738 -0.005 0.000 0.906 224 Q HN 0.511 nan 8.270 nan 0.000 0.426 225 E N 0.071 120.274 120.200 0.006 0.000 2.516 225 E HA 0.010 4.360 4.350 0.000 0.000 0.199 225 E C 1.672 178.285 176.600 0.021 0.000 1.069 225 E CA 0.503 56.912 56.400 0.015 0.000 0.876 225 E CB -0.055 29.657 29.700 0.020 0.000 0.843 225 E HN 0.298 nan 8.360 nan 0.000 0.530 226 A N 1.509 124.336 122.820 0.011 0.000 1.948 226 A HA -0.184 4.136 4.320 0.000 0.000 0.220 226 A C 2.120 179.715 177.584 0.019 0.000 1.177 226 A CA 0.935 52.977 52.037 0.009 0.000 0.636 226 A CB -0.489 18.504 19.000 -0.011 0.000 0.815 226 A HN 0.273 nan 8.150 nan 0.000 0.449 227 L N 0.068 121.301 121.223 0.016 0.000 1.989 227 L HA -0.145 4.195 4.340 0.000 0.000 0.211 227 L C 2.408 179.300 176.870 0.036 0.000 1.071 227 L CA 2.774 57.629 54.840 0.025 0.000 0.749 227 L CB -1.268 40.804 42.059 0.021 0.000 0.890 227 L HN 0.387 nan 8.230 nan 0.000 0.431 228 S N -0.768 114.952 115.700 0.034 0.000 2.402 228 S HA -0.109 4.361 4.470 0.000 0.000 0.229 228 S C 2.033 176.668 174.600 0.058 0.000 1.021 228 S CA 1.083 59.304 58.200 0.035 0.000 0.974 228 S CB -0.136 63.078 63.200 0.023 0.000 0.800 228 S HN 0.343 nan 8.310 nan 0.000 0.484 229 V N 1.971 121.937 119.914 0.086 0.000 2.307 229 V HA -0.177 3.943 4.120 0.000 0.000 0.245 229 V C 2.668 178.909 176.094 0.245 0.000 1.045 229 V CA 1.728 64.134 62.300 0.177 0.000 1.024 229 V CB -1.187 30.733 31.823 0.162 0.000 0.651 229 V HN 0.532 nan 8.190 nan 0.000 0.449 230 A N 0.108 123.007 122.820 0.132 0.000 1.902 230 A HA -0.273 4.047 4.320 0.000 0.000 0.217 230 A C 2.354 180.005 177.584 0.110 0.000 1.181 230 A CA 2.222 54.322 52.037 0.105 0.000 0.623 230 A CB -0.566 18.451 19.000 0.028 0.000 0.818 230 A HN 0.490 nan 8.150 nan 0.000 0.443 231 R N -0.387 120.157 120.500 0.073 0.000 2.081 231 R HA -0.062 4.278 4.340 0.000 0.000 0.235 231 R C 2.238 178.562 176.300 0.040 0.000 1.131 231 R CA 1.592 57.719 56.100 0.045 0.000 0.960 231 R CB -0.440 29.877 30.300 0.028 0.000 0.856 231 R HN 0.433 nan 8.270 nan 0.000 0.436 232 A N -0.240 122.600 122.820 0.033 0.000 1.898 232 A HA -0.104 4.216 4.320 0.000 0.000 0.216 232 A C 1.997 179.533 177.584 -0.081 0.000 1.181 232 A CA 1.168 53.173 52.037 -0.052 0.000 0.620 232 A CB -0.705 18.223 19.000 -0.120 0.000 0.819 232 A HN 0.393 nan 8.150 nan 0.000 0.442 233 F N 0.033 119.981 119.950 -0.002 0.000 2.186 233 F HA -0.141 4.386 4.527 0.000 0.000 0.299 233 F C 2.189 177.988 175.800 -0.002 0.000 1.090 233 F CA 1.678 59.680 58.000 0.003 0.000 1.307 233 F CB -0.181 38.821 39.000 0.004 0.000 1.019 233 F HN 0.274 nan 8.300 nan 0.000 0.489 234 D N 0.073 120.571 120.400 0.163 0.000 2.117 234 D HA -0.175 4.465 4.640 0.000 0.000 0.198 234 D C 2.001 178.324 176.300 0.038 0.000 0.982 234 D CA 1.158 55.204 54.000 0.077 0.000 0.828 234 D CB -0.043 40.780 40.800 0.039 0.000 0.967 234 D HN 0.089 nan 8.370 nan 0.000 0.464 235 E N -0.430 119.782 120.200 0.020 0.000 2.216 235 E HA -0.051 4.299 4.350 0.000 0.000 0.192 235 E C 1.671 178.267 176.600 -0.007 0.000 0.988 235 E CA 0.780 57.180 56.400 -0.001 0.000 0.834 235 E CB 0.071 29.764 29.700 -0.012 0.000 0.772 235 E HN 0.006 nan 8.360 nan 0.000 0.479 236 K N -0.735 119.657 120.400 -0.014 0.000 2.128 236 K HA 0.021 4.341 4.320 0.000 0.000 0.202 236 K C 1.480 178.090 176.600 0.017 0.000 1.050 236 K CA 1.192 57.465 56.287 -0.023 0.000 0.966 236 K CB 0.434 32.883 32.500 -0.085 0.000 0.759 236 K HN 0.131 nan 8.250 nan 0.000 0.454 237 V N -4.049 115.899 119.914 0.057 0.000 3.398 237 V HA 0.459 4.579 4.120 0.000 0.000 0.298 237 V C 0.396 176.526 176.094 0.060 0.000 1.496 237 V CA -0.067 62.283 62.300 0.084 0.000 1.044 237 V CB -0.013 31.909 31.823 0.166 0.000 0.880 237 V HN 0.205 nan 8.190 nan 0.000 0.443 238 G N 1.407 110.235 108.800 0.046 0.000 2.540 238 G HA2 -0.124 3.836 3.960 0.000 0.000 0.260 238 G HA3 -0.124 3.836 3.960 0.000 0.000 0.260 238 G C -0.310 174.596 174.900 0.010 0.000 0.993 238 G CA 0.095 45.205 45.100 0.016 0.000 1.327 238 G HN 0.915 nan 8.290 nan 0.000 0.485 239 V N 2.005 121.930 119.914 0.018 0.000 2.637 239 V HA 0.491 4.611 4.120 0.000 0.000 0.296 239 V C 1.726 177.787 176.094 -0.056 0.000 1.046 239 V CA 1.011 63.305 62.300 -0.010 0.000 1.066 239 V CB 1.365 33.181 31.823 -0.012 0.000 0.968 239 V HN 1.167 nan 8.190 nan 0.000 0.483 240 T N 0.051 114.559 114.554 -0.077 0.000 2.985 240 T HA 0.503 4.853 4.350 0.000 0.000 0.254 240 T C 0.528 175.125 174.700 -0.170 0.000 1.021 240 T CA 0.403 62.446 62.100 -0.095 0.000 0.957 240 T CB 0.546 69.369 68.868 -0.075 0.000 1.047 240 T HN 1.131 nan 8.240 nan 0.000 0.511 241 G N 0.506 109.184 108.800 -0.204 0.000 2.451 241 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 241 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 241 G C -2.465 172.273 174.900 -0.270 0.000 1.427 241 G CA -0.967 43.874 45.100 -0.432 0.000 0.792 241 G HN 0.269 nan 8.290 nan 0.000 0.498 242 L N -0.813 120.210 121.223 -0.333 0.000 2.350 242 L HA 0.816 5.156 4.340 0.000 0.000 0.260 242 L C -0.324 176.470 176.870 -0.126 0.000 1.015 242 L CA -1.076 53.641 54.840 -0.205 0.000 0.821 242 L CB 2.392 44.299 42.059 -0.253 0.000 1.370 242 L HN 0.422 nan 8.230 nan 0.000 0.416 243 V N 2.218 122.094 119.914 -0.063 0.000 2.487 243 V HA 0.461 4.581 4.120 0.000 0.000 0.298 243 V C -0.944 175.122 176.094 -0.047 0.000 1.028 243 V CA -0.509 61.800 62.300 0.015 0.000 0.860 243 V CB 1.928 33.804 31.823 0.087 0.000 0.991 243 V HN 0.486 nan 8.190 nan 0.000 0.427 244 L N 6.156 127.350 121.223 -0.047 0.000 2.262 244 L HA 0.658 4.999 4.340 0.000 0.000 0.288 244 L C 0.609 177.493 176.870 0.024 0.000 1.035 244 L CA 0.485 55.299 54.840 -0.043 0.000 0.820 244 L CB 1.422 43.435 42.059 -0.075 0.000 1.204 244 L HN 0.912 nan 8.230 nan 0.000 0.424 245 T N 0.692 115.252 114.554 0.010 0.000 2.912 245 T HA 0.467 4.817 4.350 0.000 0.000 0.280 245 T C 0.276 174.991 174.700 0.026 0.000 0.989 245 T CA -0.644 61.469 62.100 0.023 0.000 0.995 245 T CB 0.937 69.811 68.868 0.009 0.000 1.077 245 T HN 0.586 nan 8.240 nan 0.000 0.531 246 K N -0.009 120.408 120.400 0.028 0.000 3.071 246 K HA -0.140 4.180 4.320 0.000 0.000 0.265 246 K C 0.748 177.368 176.600 0.035 0.000 1.060 246 K CA 0.413 56.716 56.287 0.027 0.000 0.767 246 K CB -2.045 30.465 32.500 0.017 0.000 1.241 246 K HN 0.570 nan 8.250 nan 0.000 0.486 247 L N 0.717 121.969 121.223 0.050 0.000 2.552 247 L HA -0.110 4.230 4.340 0.000 0.000 0.227 247 L C 1.831 178.730 176.870 0.048 0.000 1.146 247 L CA 0.939 55.814 54.840 0.060 0.000 0.858 247 L CB -0.221 41.892 42.059 0.090 0.000 0.969 247 L HN 0.340 nan 8.230 nan 0.000 0.451 248 D N -0.572 119.852 120.400 0.040 0.000 2.363 248 D HA -0.016 4.624 4.640 0.000 0.000 0.226 248 D C 1.100 177.416 176.300 0.026 0.000 1.020 248 D CA 0.312 54.332 54.000 0.033 0.000 0.892 248 D CB -0.181 40.637 40.800 0.030 0.000 0.900 248 D HN 0.176 nan 8.370 nan 0.000 0.531 249 G N 1.111 109.926 108.800 0.026 0.000 2.510 249 G HA2 0.259 4.219 3.960 0.000 0.000 0.280 249 G HA3 0.259 4.219 3.960 0.000 0.000 0.280 249 G C 0.206 175.118 174.900 0.021 0.000 1.386 249 G CA -0.108 45.004 45.100 0.020 0.000 1.047 249 G HN 0.130 nan 8.290 nan 0.000 0.527 250 D N -1.470 118.940 120.400 0.017 0.000 2.440 250 D HA 0.349 4.989 4.640 0.000 0.000 0.216 250 D C 1.025 177.335 176.300 0.015 0.000 1.150 250 D CA -0.088 53.921 54.000 0.016 0.000 0.832 250 D CB -0.060 40.748 40.800 0.013 0.000 0.992 250 D HN 0.460 nan 8.370 nan 0.000 0.502 251 A N 1.030 123.860 122.820 0.016 0.000 2.477 251 A HA 0.185 4.505 4.320 0.000 0.000 0.246 251 A C 1.458 179.051 177.584 0.016 0.000 1.078 251 A CA -0.412 51.633 52.037 0.013 0.000 0.770 251 A CB 0.576 19.583 19.000 0.012 0.000 1.011 251 A HN 0.013 nan 8.150 nan 0.000 0.494 252 R N 2.019 122.526 120.500 0.011 0.000 2.120 252 R HA -0.071 4.269 4.340 0.000 0.000 0.234 252 R C 1.481 177.790 176.300 0.015 0.000 1.123 252 R CA 1.134 57.240 56.100 0.011 0.000 0.975 252 R CB -0.652 29.648 30.300 0.001 0.000 0.866 252 R HN 1.761 nan 8.270 nan 0.000 0.446 253 G N -0.630 108.177 108.800 0.011 0.000 2.137 253 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 253 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 253 G C 0.912 175.809 174.900 -0.005 0.000 1.002 253 G CA 0.449 45.558 45.100 0.015 0.000 0.702 253 G HN 0.502 nan 8.290 nan 0.000 0.515 254 G N 0.284 109.070 108.800 -0.023 0.000 2.470 254 G HA2 0.204 4.164 3.960 0.000 0.000 0.220 254 G HA3 0.204 4.164 3.960 0.000 0.000 0.220 254 G C 1.921 176.789 174.900 -0.053 0.000 1.121 254 G CA 2.162 47.233 45.100 -0.049 0.000 0.766 254 G HN 1.637 nan 8.290 nan 0.000 0.553 255 A N 1.108 123.904 122.820 -0.041 0.000 2.024 255 A HA 0.186 4.506 4.320 0.000 0.000 0.220 255 A C 2.773 180.319 177.584 -0.062 0.000 1.164 255 A CA 2.145 54.156 52.037 -0.044 0.000 0.643 255 A CB -0.600 18.378 19.000 -0.036 0.000 0.806 255 A HN 0.740 nan 8.150 nan 0.000 0.451 256 A N -0.528 122.250 122.820 -0.071 0.000 1.902 256 A HA -0.031 4.289 4.320 0.000 0.000 0.217 256 A C 2.106 179.629 177.584 -0.101 0.000 1.181 256 A CA 1.707 53.675 52.037 -0.116 0.000 0.623 256 A CB -0.543 18.386 19.000 -0.119 0.000 0.818 256 A HN 0.710 nan 8.150 nan 0.000 0.443 257 L N -0.041 121.136 121.223 -0.077 0.000 2.093 257 L HA -0.065 4.275 4.340 0.000 0.000 0.208 257 L C 2.469 179.316 176.870 -0.039 0.000 1.085 257 L CA 2.454 57.250 54.840 -0.073 0.000 0.755 257 L CB -0.629 41.349 42.059 -0.135 0.000 0.904 257 L HN 0.289 nan 8.230 nan 0.000 0.435 258 S N 0.005 115.675 115.700 -0.049 0.000 2.356 258 S HA -0.154 4.317 4.470 0.000 0.000 0.223 258 S C 2.098 176.706 174.600 0.013 0.000 1.032 258 S CA 1.180 59.370 58.200 -0.018 0.000 1.005 258 S CB -0.678 62.505 63.200 -0.029 0.000 0.867 258 S HN 0.662 nan 8.310 nan 0.000 0.449 259 A N 1.952 124.756 122.820 -0.027 0.000 1.898 259 A HA -0.059 4.261 4.320 0.000 0.000 0.216 259 A C 2.183 179.739 177.584 -0.047 0.000 1.181 259 A CA 0.969 52.982 52.037 -0.041 0.000 0.620 259 A CB -0.364 18.586 19.000 -0.084 0.000 0.819 259 A HN 0.224 nan 8.150 nan 0.000 0.442 260 R N -0.984 119.481 120.500 -0.058 0.000 2.081 260 R HA -0.124 4.217 4.340 0.000 0.000 0.235 260 R C 2.149 178.444 176.300 -0.008 0.000 1.131 260 R CA 1.521 57.583 56.100 -0.063 0.000 0.960 260 R CB -0.962 29.298 30.300 -0.066 0.000 0.856 260 R HN 0.804 nan 8.270 nan 0.000 0.436 261 H N 0.671 119.711 119.070 -0.050 0.000 2.387 261 H HA -0.084 4.472 4.556 0.000 0.000 0.299 261 H C 1.653 176.968 175.328 -0.022 0.000 1.099 261 H CA 2.039 58.073 56.048 -0.024 0.000 1.315 261 H CB 0.462 30.218 29.762 -0.010 0.000 1.380 261 H HN 0.100 nan 8.280 nan 0.000 0.513 262 V N -1.258 118.672 119.914 0.027 0.000 3.590 262 V HA 0.045 4.165 4.120 0.000 0.000 0.265 262 V C 2.139 178.205 176.094 -0.047 0.000 1.239 262 V CA 1.195 63.484 62.300 -0.018 0.000 1.117 262 V CB 0.025 31.871 31.823 0.038 0.000 0.818 262 V HN 0.495 nan 8.190 nan 0.000 0.451 263 T N -3.794 110.727 114.554 -0.056 0.000 3.018 263 T HA 0.386 4.736 4.350 0.000 0.000 0.246 263 T C 1.832 176.480 174.700 -0.087 0.000 1.026 263 T CA 1.116 63.177 62.100 -0.065 0.000 1.081 263 T CB 0.317 69.144 68.868 -0.068 0.000 0.970 263 T HN 1.504 nan 8.240 nan 0.000 0.475 264 G N 2.083 110.823 108.800 -0.099 0.000 2.155 264 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 264 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 264 G C 0.013 174.841 174.900 -0.120 0.000 0.983 264 G CA 0.324 45.362 45.100 -0.103 0.000 0.676 264 G HN 0.637 nan 8.290 nan 0.000 0.528 265 K N 0.496 120.807 120.400 -0.148 0.000 2.098 265 K HA 0.518 4.838 4.320 0.000 0.000 0.261 265 K C -2.392 174.033 176.600 -0.292 0.000 0.987 265 K CA -2.243 53.918 56.287 -0.210 0.000 0.916 265 K CB 0.899 33.271 32.500 -0.215 0.000 1.039 265 K HN 0.044 nan 8.250 nan 0.000 0.455 266 P HA 0.231 nan 4.420 nan 0.000 0.271 266 P C -0.300 176.607 177.300 -0.656 0.000 1.218 266 P CA -0.116 62.683 63.100 -0.502 0.000 0.780 266 P CB 0.399 31.748 31.700 -0.585 0.000 0.901 267 I N 3.417 123.672 120.570 -0.525 0.000 2.282 267 I HA 0.151 4.321 4.170 0.000 0.000 0.290 267 I C 0.958 176.829 176.117 -0.409 0.000 1.090 267 I CA -0.168 60.771 61.300 -0.600 0.000 1.231 267 I CB -0.006 37.331 38.000 -1.104 0.000 1.434 267 I HN 0.491 nan 8.210 nan 0.000 0.487 268 Y N 4.812 124.929 120.300 -0.305 0.000 2.133 268 Y HA -0.071 4.479 4.550 0.000 0.000 0.287 268 Y C 0.690 176.191 175.900 -0.664 0.000 1.134 268 Y CA 0.981 58.787 58.100 -0.490 0.000 1.133 268 Y CB 0.083 38.219 38.460 -0.541 0.000 0.987 268 Y HN 0.289 nan 8.280 nan 0.000 0.502 269 F N -1.414 118.592 119.950 0.093 0.000 2.579 269 F HA 0.673 5.200 4.527 0.000 0.000 0.324 269 F C -0.219 175.615 175.800 0.057 0.000 1.058 269 F CA -1.661 56.360 58.000 0.035 0.000 0.944 269 F CB 1.368 40.352 39.000 -0.026 0.000 1.245 269 F HN -0.300 nan 8.300 nan 0.000 0.477 270 A N 0.597 123.602 122.820 0.309 0.000 2.318 270 A HA 0.713 5.033 4.320 0.000 0.000 0.317 270 A C -0.255 177.422 177.584 0.156 0.000 1.159 270 A CA -0.578 51.600 52.037 0.235 0.000 0.799 270 A CB 0.634 19.792 19.000 0.263 0.000 1.194 270 A HN 0.938 nan 8.150 nan 0.000 0.479 271 G N 0.570 109.434 108.800 0.107 0.000 2.320 271 G HA2 0.499 4.459 3.960 0.000 0.000 0.300 271 G HA3 0.499 4.459 3.960 0.000 0.000 0.300 271 G C 0.320 175.259 174.900 0.065 0.000 1.126 271 G CA 0.261 45.399 45.100 0.064 0.000 0.896 271 G HN 1.671 nan 8.290 nan 0.000 0.436 272 V N -0.005 119.944 119.914 0.057 0.000 3.159 272 V HA 0.626 4.746 4.120 0.000 0.000 0.333 272 V C 0.351 176.469 176.094 0.040 0.000 1.424 272 V CA 0.343 62.676 62.300 0.055 0.000 1.125 272 V CB -0.924 30.940 31.823 0.067 0.000 1.075 272 V HN 1.149 nan 8.190 nan 0.000 0.482 273 S N -0.385 115.334 115.700 0.031 0.000 2.645 273 S HA 0.312 4.782 4.470 0.000 0.000 0.268 273 S C 0.245 174.856 174.600 0.018 0.000 1.110 273 S CA 0.184 58.398 58.200 0.024 0.000 0.823 273 S CB 1.354 64.569 63.200 0.024 0.000 1.091 273 S HN 0.409 nan 8.310 nan 0.000 0.466 274 E N 0.832 121.041 120.200 0.015 0.000 2.481 274 E HA 0.170 4.520 4.350 0.000 0.000 0.195 274 E C -0.072 176.534 176.600 0.010 0.000 1.047 274 E CA 0.243 56.650 56.400 0.011 0.000 0.867 274 E CB -0.204 29.501 29.700 0.010 0.000 0.858 274 E HN 0.618 nan 8.360 nan 0.000 0.513 275 K N 1.188 121.595 120.400 0.012 0.000 2.098 275 K HA 0.229 4.550 4.320 0.000 0.000 0.257 275 K C -1.891 174.715 176.600 0.010 0.000 0.999 275 K CA -2.070 54.224 56.287 0.011 0.000 0.924 275 K CB 0.895 33.402 32.500 0.013 0.000 1.028 275 K HN -0.259 nan 8.250 nan 0.000 0.466 276 P HA -0.170 nan 4.420 nan 0.000 0.218 276 P C 0.112 177.420 177.300 0.013 0.000 1.148 276 P CA 1.321 64.426 63.100 0.008 0.000 0.822 276 P CB 0.270 31.975 31.700 0.009 0.000 0.784 277 E N -1.055 119.156 120.200 0.019 0.000 2.427 277 E HA 0.046 4.396 4.350 0.000 0.000 0.196 277 E C 1.647 178.267 176.600 0.034 0.000 1.028 277 E CA 0.508 56.927 56.400 0.031 0.000 0.864 277 E CB -1.067 28.650 29.700 0.029 0.000 0.813 277 E HN 0.139 nan 8.360 nan 0.000 0.514 278 G N 1.059 109.872 108.800 0.023 0.000 3.325 278 G HA2 0.217 4.178 3.960 0.000 0.000 0.242 278 G HA3 0.217 4.178 3.960 0.000 0.000 0.242 278 G C -0.444 174.468 174.900 0.020 0.000 1.120 278 G CA -0.067 45.049 45.100 0.026 0.000 1.778 278 G HN 0.038 nan 8.290 nan 0.000 0.610 279 L N -0.021 121.209 121.223 0.013 0.000 2.401 279 L HA 0.739 5.079 4.340 0.000 0.000 0.266 279 L C -0.616 176.268 176.870 0.024 0.000 0.991 279 L CA -0.853 53.969 54.840 -0.030 0.000 0.818 279 L CB 2.114 44.059 42.059 -0.188 0.000 1.321 279 L HN 0.500 nan 8.230 nan 0.000 0.413 280 E N 2.955 123.214 120.200 0.098 0.000 2.423 280 E HA 0.554 4.904 4.350 0.000 0.000 0.280 280 E C -2.957 173.782 176.600 0.231 0.000 1.030 280 E CA -2.259 54.244 56.400 0.172 0.000 0.812 280 E CB 1.369 31.183 29.700 0.190 0.000 1.313 280 E HN 0.204 nan 8.360 nan 0.000 0.456 281 P HA 0.040 nan 4.420 nan 0.000 0.269 281 P C -1.113 176.007 177.300 -0.300 0.000 1.209 281 P CA -0.080 62.912 63.100 -0.181 0.000 0.776 281 P CB 0.187 31.697 31.700 -0.318 0.000 0.876 282 F N 3.330 123.028 119.950 -0.421 0.000 2.427 282 F HA 0.352 4.879 4.527 0.000 0.000 0.352 282 F C -0.723 174.774 175.800 -0.505 0.000 1.100 282 F CA -0.192 57.627 58.000 -0.302 0.000 1.191 282 F CB 0.320 39.208 39.000 -0.187 0.000 1.128 282 F HN 0.245 nan 8.300 nan 0.000 0.533 283 Y N 7.916 127.718 120.300 -0.831 0.000 2.402 283 Y HA 0.324 4.874 4.550 0.000 0.000 0.332 283 Y C -1.766 173.602 175.900 -0.886 0.000 0.960 283 Y CA -2.196 55.539 58.100 -0.608 0.000 1.228 283 Y CB 0.935 39.209 38.460 -0.311 0.000 1.120 283 Y HN 0.516 nan 8.280 nan 0.000 0.491 284 P HA -0.274 nan 4.420 nan 0.000 0.216 284 P C 1.711 178.904 177.300 -0.178 0.000 1.154 284 P CA 1.604 64.561 63.100 -0.238 0.000 0.865 284 P CB 0.477 32.179 31.700 0.003 0.000 0.789 285 E N 0.342 120.483 120.200 -0.098 0.000 2.097 285 E HA -0.239 4.111 4.350 0.000 0.000 0.196 285 E C 1.960 178.556 176.600 -0.006 0.000 1.000 285 E CA 1.563 57.946 56.400 -0.028 0.000 0.804 285 E CB -0.267 29.469 29.700 0.059 0.000 0.740 285 E HN 0.211 nan 8.360 nan 0.000 0.454 286 R N -0.224 120.244 120.500 -0.053 0.000 2.090 286 R HA -0.070 4.270 4.340 0.000 0.000 0.228 286 R C 2.583 178.860 176.300 -0.039 0.000 1.110 286 R CA 0.964 57.043 56.100 -0.035 0.000 0.973 286 R CB -0.321 29.948 30.300 -0.051 0.000 0.869 286 R HN 0.138 nan 8.270 nan 0.000 0.440 287 L N 0.754 121.912 121.223 -0.107 0.000 2.156 287 L HA -0.003 4.337 4.340 0.000 0.000 0.208 287 L C 2.248 179.118 176.870 -0.001 0.000 1.095 287 L CA 1.451 56.287 54.840 -0.007 0.000 0.770 287 L CB -0.437 41.695 42.059 0.121 0.000 0.914 287 L HN 0.119 nan 8.230 nan 0.000 0.439 288 A N -0.546 122.242 122.820 -0.054 0.000 1.883 288 A HA -0.142 4.179 4.320 0.000 0.000 0.217 288 A C 2.336 179.931 177.584 0.018 0.000 1.186 288 A CA 1.726 53.697 52.037 -0.110 0.000 0.624 288 A CB -1.548 17.229 19.000 -0.372 0.000 0.822 288 A HN 0.495 nan 8.150 nan 0.000 0.444 289 G N -0.840 108.038 108.800 0.129 0.000 2.402 289 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 289 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 289 G C 1.727 176.680 174.900 0.090 0.000 1.162 289 G CA 1.041 46.257 45.100 0.192 0.000 0.777 289 G HN 0.583 nan 8.290 nan 0.000 0.539 290 R N 0.078 120.611 120.500 0.055 0.000 2.073 290 R HA 0.031 4.372 4.340 0.000 0.000 0.234 290 R C 2.530 178.847 176.300 0.027 0.000 1.134 290 R CA 1.268 57.390 56.100 0.037 0.000 0.952 290 R CB -0.364 29.957 30.300 0.035 0.000 0.850 290 R HN 0.397 nan 8.270 nan 0.000 0.433 291 I N 0.829 121.408 120.570 0.015 0.000 2.286 291 I HA -0.282 3.888 4.170 0.000 0.000 0.248 291 I C 1.840 177.956 176.117 -0.002 0.000 1.115 291 I CA 1.162 62.456 61.300 -0.009 0.000 1.392 291 I CB -0.077 37.894 38.000 -0.050 0.000 1.065 291 I HN 0.276 nan 8.210 nan 0.000 0.418 292 L N 0.225 121.463 121.223 0.025 0.000 2.552 292 L HA 0.101 4.441 4.340 0.000 0.000 0.227 292 L C 1.438 178.333 176.870 0.041 0.000 1.146 292 L CA 0.631 55.498 54.840 0.046 0.000 0.858 292 L CB -0.341 41.778 42.059 0.099 0.000 0.969 292 L HN 0.506 nan 8.230 nan 0.000 0.451 293 G N -0.433 108.387 108.800 0.034 0.000 2.130 293 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 293 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 293 G C 0.607 175.523 174.900 0.028 0.000 0.999 293 G CA 0.146 45.262 45.100 0.027 0.000 0.686 293 G HN 0.276 nan 8.290 nan 0.000 0.515 294 M N 0.237 119.859 119.600 0.037 0.000 2.618 294 M HA 0.359 4.840 4.480 0.000 0.000 0.240 294 M C 1.276 177.588 176.300 0.021 0.000 1.123 294 M CA 1.355 56.672 55.300 0.029 0.000 1.060 294 M CB 0.301 32.925 32.600 0.040 0.000 1.535 294 M HN 0.718 nan 8.290 nan 0.000 0.507 295 G N 0.000 108.813 108.800 0.022 0.000 5.446 295 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 295 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 295 G CA 0.000 45.110 45.100 0.016 0.000 0.502 295 G HN 0.000 nan 8.290 nan 0.000 0.925