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 3g6i_1_A DATA FIRST_RESID 20 DATA SEQUENCE AVDLNKENRD PKYVESIVNR SQKIVDKLGL TDAKVAEDVC NVIANRYFEL DATA SEQUENCE NDIYEIRDAK VKAVKESGLT GDAKNEALKA AENEKDAALY RSHFAFPASL DATA SEQUENCE SLFLNEEQIE AVKDGXTYGV VKVTYEATLD XIPSLKEEEK VQIYAWLVEA DATA SEQUENCE REFAXDAENS NKKHAAFGKY KGRINNYLAK RGYNLTKERE EWAKRVKARG 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.624 177.584 0.067 0.000 1.274 20 A CA 0.000 52.067 52.037 0.051 0.000 0.836 20 A CB 0.000 19.014 19.000 0.023 0.000 0.831 21 V N 2.695 122.639 119.914 0.049 0.000 2.406 21 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 21 V C -0.430 175.687 176.094 0.038 0.000 1.043 21 V CA -0.440 61.897 62.300 0.062 0.000 0.915 21 V CB 1.020 32.877 31.823 0.056 0.000 0.988 21 V HN 0.770 nan 8.190 nan 0.000 0.466 22 D N 3.386 123.817 120.400 0.052 0.000 2.302 22 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 22 D C -0.067 176.277 176.300 0.072 0.000 1.094 22 D CA -0.333 53.698 54.000 0.051 0.000 0.897 22 D CB 1.883 42.713 40.800 0.050 0.000 1.200 22 D HN 0.332 nan 8.370 nan 0.000 0.429 23 L N 2.626 123.896 121.223 0.079 0.000 2.360 23 L HA 0.114 4.454 4.340 -0.000 0.000 0.276 23 L C 0.365 177.330 176.870 0.159 0.000 1.121 23 L CA -0.234 54.686 54.840 0.134 0.000 0.845 23 L CB 0.315 42.450 42.059 0.128 0.000 1.143 23 L HN 0.189 nan 8.230 nan 0.000 0.452 24 N N 3.439 122.282 118.700 0.238 0.000 3.254 24 N HA 0.027 4.767 4.740 -0.000 0.000 0.308 24 N C 0.659 176.161 175.510 -0.013 0.000 1.281 24 N CA 0.135 53.273 53.050 0.147 0.000 1.212 24 N CB 0.000 38.598 38.487 0.185 0.000 1.478 24 N HN 0.752 nan 8.380 nan 0.000 0.548 25 K N -0.612 119.772 120.400 -0.028 0.000 2.367 25 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 25 K C -0.339 176.178 176.600 -0.139 0.000 1.027 25 K CA -0.121 56.072 56.287 -0.158 0.000 1.075 25 K CB 0.162 32.650 32.500 -0.020 0.000 0.845 25 K HN 0.070 nan 8.250 nan 0.000 0.529 26 E N 2.558 122.709 120.200 -0.082 0.000 2.465 26 E HA -0.003 4.346 4.350 -0.000 0.000 0.260 26 E C -0.209 176.348 176.600 -0.071 0.000 0.980 26 E CA 0.278 56.645 56.400 -0.055 0.000 0.927 26 E CB 0.001 29.683 29.700 -0.030 0.000 0.934 26 E HN 0.218 nan 8.360 nan 0.000 0.459 27 N N 1.488 120.158 118.700 -0.050 0.000 2.714 27 N HA -0.243 4.497 4.740 -0.000 0.000 0.250 27 N C -0.770 174.707 175.510 -0.055 0.000 1.117 27 N CA 0.934 53.958 53.050 -0.043 0.000 0.719 27 N CB -0.918 37.547 38.487 -0.036 0.000 1.081 27 N HN 0.472 nan 8.380 nan 0.000 0.557 28 R N 0.436 120.893 120.500 -0.072 0.000 2.732 28 R HA 0.294 4.634 4.340 -0.000 0.000 0.278 28 R C -0.188 176.115 176.300 0.005 0.000 0.976 28 R CA -0.876 55.194 56.100 -0.050 0.000 0.963 28 R CB 1.078 31.298 30.300 -0.133 0.000 1.150 28 R HN -0.029 nan 8.270 nan 0.000 0.478 29 D N 2.071 122.503 120.400 0.055 0.000 2.487 29 D HA 0.010 4.650 4.640 -0.000 0.000 0.243 29 D C -1.603 174.752 176.300 0.092 0.000 1.154 29 D CA -1.464 52.578 54.000 0.069 0.000 0.876 29 D CB 1.095 41.943 40.800 0.080 0.000 1.161 29 D HN 0.142 nan 8.370 nan 0.000 0.478 30 P HA -0.139 nan 4.420 nan 0.000 0.218 30 P C 1.101 178.435 177.300 0.058 0.000 1.149 30 P CA 1.136 64.263 63.100 0.045 0.000 0.817 30 P CB 0.132 31.849 31.700 0.028 0.000 0.785 31 K N -1.221 119.223 120.400 0.073 0.000 2.097 31 K HA -0.202 4.117 4.320 -0.000 0.000 0.205 31 K C 2.187 178.858 176.600 0.119 0.000 1.050 31 K CA 1.144 57.476 56.287 0.076 0.000 0.938 31 K CB -0.574 31.968 32.500 0.070 0.000 0.718 31 K HN 0.013 nan 8.250 nan 0.000 0.442 32 Y N 1.216 121.539 120.300 0.038 0.000 2.163 32 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 32 Y C 1.835 177.817 175.900 0.136 0.000 1.136 32 Y CA 1.245 59.386 58.100 0.069 0.000 1.147 32 Y CB -0.461 38.036 38.460 0.062 0.000 0.987 32 Y HN -0.171 nan 8.280 nan 0.000 0.509 33 V N 0.921 120.826 119.914 -0.015 0.000 2.287 33 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 33 V C 2.439 178.530 176.094 -0.005 0.000 1.053 33 V CA 2.402 64.718 62.300 0.026 0.000 1.027 33 V CB -0.757 31.099 31.823 0.055 0.000 0.646 33 V HN 0.495 nan 8.190 nan 0.000 0.447 34 E N 0.470 120.668 120.200 -0.005 0.000 2.085 34 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 34 E C 2.398 178.964 176.600 -0.056 0.000 0.994 34 E CA 1.720 58.110 56.400 -0.017 0.000 0.801 34 E CB -0.136 29.564 29.700 0.001 0.000 0.743 34 E HN 0.755 nan 8.360 nan 0.000 0.453 35 S N 0.561 116.221 115.700 -0.067 0.000 2.370 35 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 35 S C 2.015 176.501 174.600 -0.191 0.000 1.033 35 S CA 1.166 59.311 58.200 -0.091 0.000 1.011 35 S CB -0.343 62.838 63.200 -0.031 0.000 0.852 35 S HN 0.237 nan 8.310 nan 0.000 0.457 36 I N 1.724 122.115 120.570 -0.298 0.000 2.286 36 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 36 I C 2.618 178.544 176.117 -0.318 0.000 1.104 36 I CA 0.572 61.607 61.300 -0.442 0.000 1.397 36 I CB -1.585 36.028 38.000 -0.645 0.000 1.072 36 I HN 0.226 nan 8.210 nan 0.000 0.417 37 V N 1.670 121.468 119.914 -0.194 0.000 2.287 37 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 37 V C 2.370 178.406 176.094 -0.097 0.000 1.053 37 V CA 2.342 64.573 62.300 -0.116 0.000 1.027 37 V CB -1.028 30.766 31.823 -0.048 0.000 0.646 37 V HN 0.438 nan 8.190 nan 0.000 0.447 38 N N 0.348 118.994 118.700 -0.090 0.000 2.120 38 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 38 N C 1.934 177.399 175.510 -0.074 0.000 1.024 38 N CA 1.823 54.834 53.050 -0.066 0.000 0.852 38 N CB -0.275 38.181 38.487 -0.051 0.000 1.003 38 N HN 0.392 nan 8.380 nan 0.000 0.424 39 R N -0.148 120.277 120.500 -0.125 0.000 2.073 39 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 39 R C 1.945 178.201 176.300 -0.073 0.000 1.134 39 R CA 1.887 57.908 56.100 -0.132 0.000 0.952 39 R CB -0.359 29.765 30.300 -0.294 0.000 0.850 39 R HN 0.163 nan 8.270 nan 0.000 0.433 40 S N 0.254 115.903 115.700 -0.084 0.000 2.368 40 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 40 S C 1.758 176.358 174.600 0.000 0.000 1.029 40 S CA 1.263 59.467 58.200 0.007 0.000 0.988 40 S CB -0.300 62.894 63.200 -0.010 0.000 0.838 40 S HN 0.334 nan 8.310 nan 0.000 0.462 41 Q N 1.721 121.506 119.800 -0.025 0.000 2.084 41 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 41 Q C 1.826 177.822 176.000 -0.007 0.000 0.978 41 Q CA 1.602 57.393 55.803 -0.020 0.000 0.844 41 Q CB -0.219 28.503 28.738 -0.026 0.000 0.898 41 Q HN 0.446 nan 8.270 nan 0.000 0.426 42 K N -0.391 120.007 120.400 -0.003 0.000 2.097 42 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 42 K C 2.064 178.676 176.600 0.021 0.000 1.049 42 K CA 1.378 57.670 56.287 0.009 0.000 0.933 42 K CB -0.163 32.345 32.500 0.013 0.000 0.717 42 K HN 0.269 nan 8.250 nan 0.000 0.442 43 I N 0.542 121.130 120.570 0.031 0.000 2.179 43 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 43 I C 2.173 178.304 176.117 0.023 0.000 1.088 43 I CA 1.066 62.390 61.300 0.039 0.000 1.357 43 I CB -0.238 37.802 38.000 0.066 0.000 1.051 43 I HN -0.081 nan 8.210 nan 0.000 0.409 44 V N 0.637 120.559 119.914 0.013 0.000 2.358 44 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 44 V C 2.031 178.123 176.094 -0.003 0.000 1.047 44 V CA 1.850 64.149 62.300 -0.002 0.000 1.035 44 V CB -0.745 31.068 31.823 -0.018 0.000 0.658 44 V HN 0.396 nan 8.190 nan 0.000 0.452 45 D N 0.119 120.519 120.400 -0.001 0.000 2.158 45 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 45 D C 2.167 178.470 176.300 0.005 0.000 0.995 45 D CA 1.322 55.322 54.000 -0.000 0.000 0.846 45 D CB -0.215 40.586 40.800 0.002 0.000 0.941 45 D HN 0.387 nan 8.370 nan 0.000 0.456 46 K N 0.073 120.479 120.400 0.010 0.000 2.211 46 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 46 K C 2.081 178.687 176.600 0.010 0.000 1.050 46 K CA 0.234 56.529 56.287 0.013 0.000 0.945 46 K CB 0.016 32.528 32.500 0.021 0.000 0.732 46 K HN 0.162 nan 8.250 nan 0.000 0.451 47 L N -0.232 120.995 121.223 0.006 0.000 2.275 47 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 47 L C 1.152 178.023 176.870 0.001 0.000 1.119 47 L CA 0.649 55.491 54.840 0.003 0.000 0.790 47 L CB -0.606 41.452 42.059 -0.002 0.000 0.919 47 L HN 0.343 nan 8.230 nan 0.000 0.443 48 G N 1.470 110.270 108.800 0.001 0.000 2.356 48 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 48 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 48 G C 0.192 175.091 174.900 -0.002 0.000 1.022 48 G CA -0.061 45.039 45.100 -0.000 0.000 0.961 48 G HN 0.258 nan 8.290 nan 0.000 0.510 49 L N -0.184 121.036 121.223 -0.005 0.000 2.485 49 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 49 L C 2.101 178.967 176.870 -0.006 0.000 1.207 49 L CA 0.540 55.377 54.840 -0.006 0.000 0.855 49 L CB 0.605 42.656 42.059 -0.012 0.000 1.114 49 L HN 0.449 nan 8.230 nan 0.000 0.485 50 T N -3.347 111.205 114.554 -0.002 0.000 3.065 50 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 50 T C 0.439 175.137 174.700 -0.003 0.000 1.099 50 T CA -0.176 61.923 62.100 -0.002 0.000 1.063 50 T CB 0.027 68.896 68.868 0.001 0.000 0.948 50 T HN 0.497 nan 8.240 nan 0.000 0.506 51 D N 1.072 121.469 120.400 -0.004 0.000 2.373 51 D HA 0.561 5.201 4.640 -0.000 0.000 0.227 51 D C 1.093 177.382 176.300 -0.018 0.000 1.091 51 D CA -0.313 53.684 54.000 -0.005 0.000 0.840 51 D CB 1.579 42.382 40.800 0.006 0.000 1.060 51 D HN 0.154 nan 8.370 nan 0.000 0.502 52 A N 3.625 126.433 122.820 -0.019 0.000 2.015 52 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 52 A C 2.069 179.627 177.584 -0.043 0.000 1.163 52 A CA 1.231 53.251 52.037 -0.028 0.000 0.646 52 A CB -0.061 18.927 19.000 -0.021 0.000 0.806 52 A HN 0.459 nan 8.150 nan 0.000 0.448 53 K N -0.540 119.837 120.400 -0.038 0.000 2.062 53 K HA -0.029 4.290 4.320 -0.000 0.000 0.205 53 K C 1.963 178.501 176.600 -0.103 0.000 1.051 53 K CA 1.490 57.745 56.287 -0.053 0.000 0.941 53 K CB -0.994 31.491 32.500 -0.026 0.000 0.719 53 K HN 0.313 nan 8.250 nan 0.000 0.440 54 V N 1.188 121.048 119.914 -0.090 0.000 2.295 54 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 54 V C 2.794 178.755 176.094 -0.223 0.000 1.049 54 V CA 2.154 64.362 62.300 -0.155 0.000 1.024 54 V CB -1.149 30.663 31.823 -0.019 0.000 0.648 54 V HN 0.659 nan 8.190 nan 0.000 0.447 55 A N -0.575 122.170 122.820 -0.126 0.000 1.940 55 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 55 A C 2.175 179.677 177.584 -0.137 0.000 1.176 55 A CA 2.099 54.068 52.037 -0.112 0.000 0.631 55 A CB -0.494 18.468 19.000 -0.063 0.000 0.814 55 A HN 0.647 nan 8.150 nan 0.000 0.446 56 E N -0.430 119.689 120.200 -0.134 0.000 2.072 56 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 56 E C 1.532 178.023 176.600 -0.182 0.000 0.985 56 E CA 1.100 57.426 56.400 -0.124 0.000 0.801 56 E CB -0.169 29.477 29.700 -0.091 0.000 0.750 56 E HN 0.527 nan 8.360 nan 0.000 0.452 57 D N 0.182 120.396 120.400 -0.310 0.000 2.097 57 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 57 D C 2.095 178.106 176.300 -0.481 0.000 0.989 57 D CA 0.844 54.555 54.000 -0.482 0.000 0.827 57 D CB -0.279 39.950 40.800 -0.951 0.000 0.966 57 D HN -0.004 nan 8.370 nan 0.000 0.456 58 V N 0.668 120.279 119.914 -0.505 0.000 2.287 58 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 58 V C 2.773 178.803 176.094 -0.107 0.000 1.053 58 V CA 1.574 63.721 62.300 -0.254 0.000 1.027 58 V CB -0.671 31.055 31.823 -0.162 0.000 0.646 58 V HN 0.359 nan 8.190 nan 0.000 0.447 59 C N 0.937 120.175 119.300 -0.103 0.000 2.401 59 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 59 C C 2.741 177.708 174.990 -0.038 0.000 1.233 59 C CA 1.796 60.782 59.018 -0.053 0.000 1.753 59 C CB -1.499 26.207 27.740 -0.058 0.000 2.029 59 C HN 0.671 nan 8.230 nan 0.000 0.478 60 N N 0.389 119.058 118.700 -0.052 0.000 2.270 60 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 60 N C 1.700 177.224 175.510 0.023 0.000 1.016 60 N CA 1.371 54.410 53.050 -0.017 0.000 0.870 60 N CB -0.494 37.986 38.487 -0.011 0.000 0.979 60 N HN 0.433 nan 8.380 nan 0.000 0.431 61 V N 1.533 121.474 119.914 0.045 0.000 2.343 61 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 61 V C 2.175 178.405 176.094 0.227 0.000 1.051 61 V CA 1.206 63.592 62.300 0.143 0.000 1.036 61 V CB -0.383 31.532 31.823 0.155 0.000 0.654 61 V HN 0.213 nan 8.190 nan 0.000 0.451 62 I N 0.374 121.055 120.570 0.185 0.000 2.163 62 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 62 I C 2.736 178.868 176.117 0.025 0.000 1.081 62 I CA 1.449 62.862 61.300 0.188 0.000 1.353 62 I CB -0.721 37.383 38.000 0.173 0.000 1.054 62 I HN 0.264 nan 8.210 nan 0.000 0.407 63 A N 1.220 124.022 122.820 -0.030 0.000 1.892 63 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 63 A C 2.059 179.362 177.584 -0.469 0.000 1.188 63 A CA 2.328 54.201 52.037 -0.274 0.000 0.631 63 A CB -0.854 17.956 19.000 -0.317 0.000 0.822 63 A HN 0.446 nan 8.150 nan 0.000 0.447 64 N N -0.706 117.894 118.700 -0.167 0.000 2.166 64 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 64 N C 1.805 177.294 175.510 -0.036 0.000 1.019 64 N CA 1.536 54.590 53.050 0.008 0.000 0.856 64 N CB -0.448 38.103 38.487 0.106 0.000 0.993 64 N HN 0.488 nan 8.380 nan 0.000 0.426 65 R N 0.431 120.823 120.500 -0.181 0.000 2.073 65 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 65 R C 1.735 177.847 176.300 -0.312 0.000 1.134 65 R CA 1.264 57.124 56.100 -0.401 0.000 0.952 65 R CB -1.051 28.610 30.300 -1.064 0.000 0.850 65 R HN 0.250 nan 8.270 nan 0.000 0.433 66 Y N -0.388 119.739 120.300 -0.289 0.000 2.114 66 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 66 Y C 2.033 177.954 175.900 0.035 0.000 1.165 66 Y CA 1.896 59.888 58.100 -0.180 0.000 1.148 66 Y CB -0.525 37.768 38.460 -0.278 0.000 0.972 66 Y HN 0.009 nan 8.280 nan 0.000 0.504 67 F N -0.163 119.897 119.950 0.183 0.000 2.146 67 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 67 F C 2.471 178.344 175.800 0.121 0.000 1.096 67 F CA 1.347 59.459 58.000 0.185 0.000 1.275 67 F CB -1.183 37.892 39.000 0.125 0.000 1.008 67 F HN 0.140 nan 8.300 nan 0.000 0.480 68 E N 0.552 120.895 120.200 0.239 0.000 2.058 68 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 68 E C 2.275 178.913 176.600 0.064 0.000 0.997 68 E CA 1.233 57.696 56.400 0.105 0.000 0.801 68 E CB -0.240 29.473 29.700 0.021 0.000 0.746 68 E HN 0.366 nan 8.360 nan 0.000 0.450 69 L N 1.261 122.520 121.223 0.060 0.000 2.017 69 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 69 L C 2.766 179.778 176.870 0.237 0.000 1.073 69 L CA 1.355 56.250 54.840 0.092 0.000 0.745 69 L CB -0.818 41.318 42.059 0.127 0.000 0.894 69 L HN 0.330 nan 8.230 nan 0.000 0.432 70 N N 0.362 119.242 118.700 0.301 0.000 2.061 70 N HA -0.255 4.485 4.740 -0.000 0.000 0.193 70 N C 1.341 176.962 175.510 0.185 0.000 1.030 70 N CA 2.230 55.457 53.050 0.295 0.000 0.856 70 N CB -0.112 38.588 38.487 0.355 0.000 1.023 70 N HN 0.307 nan 8.380 nan 0.000 0.424 71 D N 0.765 121.248 120.400 0.139 0.000 2.144 71 D HA -0.062 4.577 4.640 -0.000 0.000 0.199 71 D C 2.126 178.439 176.300 0.021 0.000 0.984 71 D CA 0.561 54.602 54.000 0.068 0.000 0.834 71 D CB -0.275 40.559 40.800 0.057 0.000 0.955 71 D HN 0.438 nan 8.370 nan 0.000 0.465 72 I N -0.062 120.488 120.570 -0.033 0.000 2.226 72 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 72 I C 1.980 177.996 176.117 -0.168 0.000 1.100 72 I CA 1.024 62.234 61.300 -0.150 0.000 1.374 72 I CB -0.159 37.669 38.000 -0.286 0.000 1.057 72 I HN -0.012 nan 8.210 nan 0.000 0.413 73 Y N 0.553 120.870 120.300 0.029 0.000 2.314 73 Y HA -0.191 4.359 4.550 -0.000 0.000 0.293 73 Y C 2.545 178.452 175.900 0.011 0.000 1.129 73 Y CA 1.206 59.320 58.100 0.022 0.000 1.201 73 Y CB -0.474 38.004 38.460 0.030 0.000 0.999 73 Y HN 0.243 nan 8.280 nan 0.000 0.541 74 E N 0.660 120.941 120.200 0.134 0.000 2.077 74 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 74 E C 1.977 178.601 176.600 0.041 0.000 0.989 74 E CA 1.617 58.056 56.400 0.065 0.000 0.800 74 E CB -0.341 29.378 29.700 0.032 0.000 0.746 74 E HN 0.488 nan 8.360 nan 0.000 0.452 75 I N 0.785 121.370 120.570 0.025 0.000 2.179 75 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 75 I C 2.962 179.090 176.117 0.018 0.000 1.088 75 I CA 0.859 62.165 61.300 0.011 0.000 1.357 75 I CB -0.399 37.597 38.000 -0.006 0.000 1.051 75 I HN 0.140 nan 8.210 nan 0.000 0.409 76 R N 1.248 121.763 120.500 0.026 0.000 2.083 76 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 76 R C 1.721 178.054 176.300 0.054 0.000 1.137 76 R CA 2.224 58.350 56.100 0.043 0.000 0.951 76 R CB -0.653 29.691 30.300 0.074 0.000 0.851 76 R HN 0.322 nan 8.270 nan 0.000 0.434 77 D N 0.201 120.643 120.400 0.071 0.000 2.117 77 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 77 D C 1.776 178.094 176.300 0.029 0.000 0.987 77 D CA 1.620 55.651 54.000 0.052 0.000 0.829 77 D CB -0.363 40.468 40.800 0.051 0.000 0.961 77 D HN 0.345 nan 8.370 nan 0.000 0.460 78 A N 1.298 124.132 122.820 0.024 0.000 1.908 78 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 78 A C 2.060 179.651 177.584 0.012 0.000 1.181 78 A CA 1.402 53.447 52.037 0.013 0.000 0.627 78 A CB -0.264 18.741 19.000 0.009 0.000 0.818 78 A HN 0.030 nan 8.150 nan 0.000 0.445 79 K N -0.317 120.091 120.400 0.014 0.000 2.026 79 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 79 K C 2.039 178.646 176.600 0.011 0.000 1.048 79 K CA 1.356 57.649 56.287 0.010 0.000 0.929 79 K CB -0.957 31.549 32.500 0.010 0.000 0.713 79 K HN 0.344 nan 8.250 nan 0.000 0.439 80 V N 1.977 121.900 119.914 0.016 0.000 2.295 80 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 80 V C 2.618 178.718 176.094 0.011 0.000 1.049 80 V CA 1.831 64.140 62.300 0.015 0.000 1.024 80 V CB -0.415 31.421 31.823 0.021 0.000 0.648 80 V HN 0.385 nan 8.190 nan 0.000 0.447 81 K N 0.150 120.557 120.400 0.011 0.000 2.032 81 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 81 K C 2.185 178.788 176.600 0.005 0.000 1.048 81 K CA 1.720 58.011 56.287 0.007 0.000 0.927 81 K CB -0.375 32.129 32.500 0.006 0.000 0.712 81 K HN 0.426 nan 8.250 nan 0.000 0.441 82 A N 0.604 123.427 122.820 0.005 0.000 1.902 82 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 82 A C 2.255 179.841 177.584 0.003 0.000 1.181 82 A CA 1.743 53.782 52.037 0.003 0.000 0.623 82 A CB -0.707 18.295 19.000 0.003 0.000 0.818 82 A HN 0.187 nan 8.150 nan 0.000 0.443 83 V N 0.105 120.021 119.914 0.003 0.000 2.287 83 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 83 V C 2.468 178.563 176.094 0.002 0.000 1.053 83 V CA 2.478 64.779 62.300 0.003 0.000 1.027 83 V CB -0.700 31.125 31.823 0.003 0.000 0.646 83 V HN 0.557 nan 8.190 nan 0.000 0.447 84 K N -0.331 120.070 120.400 0.002 0.000 2.147 84 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 84 K C 1.958 178.559 176.600 0.001 0.000 1.049 84 K CA 1.499 57.786 56.287 0.002 0.000 0.936 84 K CB -0.131 32.370 32.500 0.002 0.000 0.722 84 K HN 0.552 nan 8.250 nan 0.000 0.446 85 E N 0.659 120.860 120.200 0.001 0.000 2.489 85 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 85 E C 0.565 177.166 176.600 0.000 0.000 1.057 85 E CA -0.080 56.320 56.400 0.000 0.000 0.866 85 E CB 0.430 30.130 29.700 0.000 0.000 0.916 85 E HN 0.239 nan 8.360 nan 0.000 0.500 86 S N -1.106 114.595 115.700 0.000 0.000 2.632 86 S HA 0.237 4.707 4.470 -0.000 0.000 0.267 86 S C 1.447 176.047 174.600 -0.000 0.000 1.193 86 S CA -0.236 57.964 58.200 0.000 0.000 1.003 86 S CB 1.105 64.305 63.200 0.000 0.000 1.073 86 S HN 0.066 nan 8.310 nan 0.000 0.553 87 G N -0.601 108.199 108.800 -0.001 0.000 2.464 87 G HA2 0.144 4.104 3.960 -0.000 0.000 0.217 87 G HA3 0.144 4.104 3.960 -0.000 0.000 0.217 87 G C 0.327 175.226 174.900 -0.001 0.000 1.138 87 G CA -0.089 45.010 45.100 -0.001 0.000 0.793 87 G HN 0.508 nan 8.290 nan 0.000 0.539 88 L N 1.863 123.086 121.223 -0.001 0.000 2.605 88 L HA 0.262 4.602 4.340 -0.000 0.000 0.296 88 L C 1.085 177.954 176.870 -0.002 0.000 1.255 88 L CA 0.873 55.712 54.840 -0.001 0.000 0.879 88 L CB 0.354 42.412 42.059 -0.001 0.000 1.124 88 L HN 0.293 nan 8.230 nan 0.000 0.507 89 T N -0.425 114.128 114.554 -0.002 0.000 2.841 89 T HA 0.786 5.136 4.350 -0.000 0.000 0.296 89 T C 0.343 175.041 174.700 -0.003 0.000 1.166 89 T CA -0.189 61.910 62.100 -0.002 0.000 1.007 89 T CB 1.518 70.385 68.868 -0.002 0.000 1.253 89 T HN 1.230 nan 8.240 nan 0.000 0.511 90 G N 1.608 110.406 108.800 -0.003 0.000 2.596 90 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.295 90 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.295 90 G C 0.346 175.243 174.900 -0.004 0.000 1.240 90 G CA 0.854 45.952 45.100 -0.004 0.000 0.985 90 G HN 0.855 nan 8.290 nan 0.000 0.555 91 D N 0.823 121.220 120.400 -0.005 0.000 2.224 91 D HA 0.218 4.858 4.640 -0.000 0.000 0.205 91 D C 2.692 178.990 176.300 -0.005 0.000 0.965 91 D CA 1.834 55.831 54.000 -0.005 0.000 0.852 91 D CB -0.716 40.081 40.800 -0.006 0.000 0.947 91 D HN 0.767 nan 8.370 nan 0.000 0.494 92 A N 1.430 124.247 122.820 -0.004 0.000 1.865 92 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 92 A C 2.090 179.672 177.584 -0.003 0.000 1.191 92 A CA 2.064 54.099 52.037 -0.003 0.000 0.623 92 A CB -0.576 18.423 19.000 -0.003 0.000 0.826 92 A HN 0.221 nan 8.150 nan 0.000 0.444 93 K N -0.238 120.160 120.400 -0.003 0.000 1.991 93 K HA -0.235 4.084 4.320 -0.000 0.000 0.212 93 K C 1.767 178.366 176.600 -0.003 0.000 1.049 93 K CA 2.066 58.352 56.287 -0.002 0.000 0.932 93 K CB -0.381 32.117 32.500 -0.002 0.000 0.717 93 K HN 0.575 nan 8.250 nan 0.000 0.441 94 N N -0.119 118.579 118.700 -0.004 0.000 2.244 94 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 94 N C 1.683 177.190 175.510 -0.006 0.000 1.016 94 N CA 1.363 54.410 53.050 -0.005 0.000 0.866 94 N CB 0.064 38.546 38.487 -0.007 0.000 0.980 94 N HN 0.160 nan 8.380 nan 0.000 0.430 95 E N 0.256 120.453 120.200 -0.005 0.000 2.106 95 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 95 E C 2.138 178.736 176.600 -0.004 0.000 0.984 95 E CA 0.800 57.196 56.400 -0.006 0.000 0.806 95 E CB -0.504 29.192 29.700 -0.006 0.000 0.750 95 E HN 0.572 nan 8.360 nan 0.000 0.458 96 A N 0.558 123.377 122.820 -0.003 0.000 1.933 96 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 96 A C 2.295 179.879 177.584 0.000 0.000 1.175 96 A CA 1.283 53.320 52.037 -0.001 0.000 0.628 96 A CB -0.535 18.465 19.000 -0.000 0.000 0.814 96 A HN 0.385 nan 8.150 nan 0.000 0.444 97 L N -0.944 120.279 121.223 -0.000 0.000 2.027 97 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 97 L C 2.601 179.472 176.870 0.001 0.000 1.074 97 L CA 1.761 56.602 54.840 0.002 0.000 0.745 97 L CB -0.368 41.691 42.059 0.001 0.000 0.898 97 L HN 0.319 nan 8.230 nan 0.000 0.433 98 K N 0.706 121.104 120.400 -0.003 0.000 2.103 98 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 98 K C 1.948 178.545 176.600 -0.005 0.000 1.048 98 K CA 1.587 57.871 56.287 -0.006 0.000 0.930 98 K CB -0.322 32.172 32.500 -0.010 0.000 0.716 98 K HN 0.251 nan 8.250 nan 0.000 0.444 99 A N 0.376 123.193 122.820 -0.004 0.000 1.898 99 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 99 A C 2.367 179.950 177.584 -0.001 0.000 1.181 99 A CA 1.813 53.848 52.037 -0.003 0.000 0.620 99 A CB -0.997 18.001 19.000 -0.002 0.000 0.819 99 A HN 0.403 nan 8.150 nan 0.000 0.442 100 A N -0.199 122.623 122.820 0.002 0.000 1.908 100 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 100 A C 1.973 179.561 177.584 0.007 0.000 1.181 100 A CA 2.153 54.193 52.037 0.006 0.000 0.627 100 A CB -0.517 18.490 19.000 0.011 0.000 0.818 100 A HN 0.564 nan 8.150 nan 0.000 0.445 101 E N 0.292 120.498 120.200 0.010 0.000 2.110 101 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 101 E C 1.788 178.390 176.600 0.003 0.000 0.988 101 E CA 1.519 57.927 56.400 0.013 0.000 0.804 101 E CB -0.165 29.542 29.700 0.012 0.000 0.745 101 E HN 0.572 nan 8.360 nan 0.000 0.458 102 N N 0.551 119.248 118.700 -0.004 0.000 2.142 102 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 102 N C 1.612 177.118 175.510 -0.006 0.000 1.023 102 N CA 1.302 54.346 53.050 -0.009 0.000 0.852 102 N CB -0.350 38.130 38.487 -0.012 0.000 0.998 102 N HN 0.386 nan 8.380 nan 0.000 0.424 103 E N 1.059 121.256 120.200 -0.005 0.000 2.085 103 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 103 E C 1.859 178.449 176.600 -0.017 0.000 0.994 103 E CA 1.050 57.447 56.400 -0.005 0.000 0.801 103 E CB 0.091 29.788 29.700 -0.005 0.000 0.743 103 E HN 0.106 nan 8.360 nan 0.000 0.453 104 K N 0.711 121.093 120.400 -0.029 0.000 2.026 104 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 104 K C 1.548 178.112 176.600 -0.059 0.000 1.048 104 K CA 1.871 58.113 56.287 -0.074 0.000 0.929 104 K CB -0.256 32.205 32.500 -0.066 0.000 0.713 104 K HN 0.137 nan 8.250 nan 0.000 0.439 105 D N 0.479 120.872 120.400 -0.013 0.000 2.144 105 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 105 D C 1.749 178.079 176.300 0.049 0.000 0.984 105 D CA 1.255 55.267 54.000 0.020 0.000 0.834 105 D CB -0.089 40.722 40.800 0.018 0.000 0.955 105 D HN 0.347 nan 8.370 nan 0.000 0.465 106 A N 0.974 123.818 122.820 0.040 0.000 1.930 106 A HA -0.022 4.297 4.320 -0.000 0.000 0.217 106 A C 2.309 179.961 177.584 0.112 0.000 1.175 106 A CA 1.997 54.088 52.037 0.090 0.000 0.627 106 A CB -0.587 18.446 19.000 0.056 0.000 0.815 106 A HN 0.228 nan 8.150 nan 0.000 0.443 107 A N -0.163 122.679 122.820 0.037 0.000 1.902 107 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 107 A C 2.160 179.743 177.584 -0.002 0.000 1.181 107 A CA 1.412 53.452 52.037 0.005 0.000 0.623 107 A CB -0.578 18.393 19.000 -0.049 0.000 0.818 107 A HN 0.472 nan 8.150 nan 0.000 0.443 108 L N -2.116 119.102 121.223 -0.008 0.000 2.017 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 108 L C 2.615 179.516 176.870 0.052 0.000 1.073 108 L CA 1.978 56.821 54.840 0.004 0.000 0.745 108 L CB -0.780 41.292 42.059 0.022 0.000 0.894 108 L HN 0.566 nan 8.230 nan 0.000 0.432 109 Y N 1.075 121.355 120.300 -0.033 0.000 2.097 109 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 109 Y C 2.971 178.897 175.900 0.043 0.000 1.152 109 Y CA 1.776 59.868 58.100 -0.013 0.000 1.136 109 Y CB -0.518 37.972 38.460 0.051 0.000 0.975 109 Y HN -0.149 nan 8.280 nan 0.000 0.498 110 R N -0.437 120.092 120.500 0.048 0.000 2.152 110 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 110 R C 2.389 178.666 176.300 -0.038 0.000 1.117 110 R CA 1.150 57.236 56.100 -0.023 0.000 0.981 110 R CB -1.429 28.903 30.300 0.053 0.000 0.870 110 R HN 0.717 nan 8.270 nan 0.000 0.451 111 S N -1.506 114.165 115.700 -0.048 0.000 2.539 111 S HA 0.081 4.551 4.470 -0.000 0.000 0.221 111 S C 1.542 176.075 174.600 -0.112 0.000 0.987 111 S CA 0.264 58.432 58.200 -0.054 0.000 0.929 111 S CB -0.167 63.001 63.200 -0.052 0.000 0.832 111 S HN 0.638 nan 8.310 nan 0.000 0.492 112 H N 1.269 120.123 119.070 -0.360 0.000 2.326 112 H HA 0.102 4.658 4.556 0.000 0.000 0.301 112 H C 1.027 176.065 175.328 -0.483 0.000 1.081 112 H CA 2.141 57.863 56.048 -0.544 0.000 1.334 112 H CB -0.245 28.958 29.762 -0.932 0.000 1.385 112 H HN 0.476 nan 8.280 nan 0.000 0.504 113 F N -0.233 119.735 119.950 0.029 0.000 2.512 113 F HA 0.185 4.712 4.527 -0.000 0.000 0.296 113 F C 2.569 178.347 175.800 -0.037 0.000 1.110 113 F CA 0.616 58.609 58.000 -0.011 0.000 1.446 113 F CB -0.630 38.350 39.000 -0.034 0.000 1.092 113 F HN 0.268 nan 8.300 nan 0.000 0.554 114 A N 0.058 122.935 122.820 0.095 0.000 1.972 114 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 114 A C 2.067 179.694 177.584 0.073 0.000 1.169 114 A CA 1.240 53.316 52.037 0.064 0.000 0.635 114 A CB -1.166 17.864 19.000 0.050 0.000 0.810 114 A HN 0.360 nan 8.150 nan 0.000 0.446 115 F N 1.732 121.605 119.950 -0.128 0.000 2.060 115 F HA -0.030 4.497 4.527 0.000 0.000 0.295 115 F C -0.556 175.180 175.800 -0.107 0.000 1.120 115 F CA 1.545 59.459 58.000 -0.144 0.000 1.205 115 F CB -1.028 37.828 39.000 -0.240 0.000 0.986 115 F HN 0.169 nan 8.300 nan 0.000 0.470 116 P HA -0.115 nan 4.420 nan 0.000 0.218 116 P C 1.471 178.663 177.300 -0.180 0.000 1.149 116 P CA 2.081 64.999 63.100 -0.302 0.000 0.817 116 P CB -0.444 31.157 31.700 -0.165 0.000 0.785 117 A N 0.653 123.417 122.820 -0.093 0.000 1.883 117 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 117 A C 2.487 180.004 177.584 -0.111 0.000 1.186 117 A CA 2.488 54.479 52.037 -0.078 0.000 0.624 117 A CB -1.606 17.376 19.000 -0.030 0.000 0.822 117 A HN 0.211 nan 8.150 nan 0.000 0.444 118 S N 0.042 115.690 115.700 -0.087 0.000 2.368 118 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 118 S C 1.813 176.370 174.600 -0.070 0.000 1.030 118 S CA 1.553 59.720 58.200 -0.056 0.000 0.999 118 S CB -0.518 62.710 63.200 0.047 0.000 0.844 118 S HN 0.495 nan 8.310 nan 0.000 0.459 119 L N 1.944 123.073 121.223 -0.156 0.000 2.093 119 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 119 L C 2.670 179.485 176.870 -0.092 0.000 1.085 119 L CA 1.322 56.099 54.840 -0.105 0.000 0.755 119 L CB -0.817 41.045 42.059 -0.327 0.000 0.904 119 L HN 0.432 nan 8.230 nan 0.000 0.435 120 S N -0.044 115.558 115.700 -0.163 0.000 2.507 120 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 120 S C 1.815 176.275 174.600 -0.234 0.000 0.988 120 S CA 0.561 58.667 58.200 -0.156 0.000 0.944 120 S CB -0.558 62.562 63.200 -0.132 0.000 0.762 120 S HN 0.418 nan 8.310 nan 0.000 0.526 121 L N -1.188 119.784 121.223 -0.419 0.000 2.275 121 L HA 0.074 4.414 4.340 -0.000 0.000 0.215 121 L C 1.539 177.941 176.870 -0.779 0.000 1.119 121 L CA 1.096 55.506 54.840 -0.717 0.000 0.790 121 L CB -0.476 40.897 42.059 -1.142 0.000 0.919 121 L HN 0.343 nan 8.230 nan 0.000 0.443 122 F N -1.718 118.197 119.950 -0.057 0.000 2.784 122 F HA 0.322 4.849 4.527 -0.000 0.000 0.316 122 F C 0.663 176.431 175.800 -0.052 0.000 1.026 122 F CA -0.379 57.591 58.000 -0.050 0.000 1.188 122 F CB 0.335 39.305 39.000 -0.050 0.000 0.999 122 F HN -0.257 nan 8.300 nan 0.000 0.605 123 L N 0.972 122.243 121.223 0.079 0.000 2.341 123 L HA 0.402 4.742 4.340 -0.000 0.000 0.267 123 L C -0.467 176.392 176.870 -0.018 0.000 1.009 123 L CA -1.217 53.641 54.840 0.029 0.000 0.819 123 L CB 1.812 43.877 42.059 0.010 0.000 1.323 123 L HN 0.057 nan 8.230 nan 0.000 0.425 124 N N -0.076 118.614 118.700 -0.016 0.000 2.364 124 N HA 0.064 4.804 4.740 -0.000 0.000 0.264 124 N C 0.446 175.936 175.510 -0.034 0.000 1.263 124 N CA -0.435 52.599 53.050 -0.026 0.000 0.959 124 N CB 0.541 39.017 38.487 -0.018 0.000 1.204 124 N HN 0.417 nan 8.380 nan 0.000 0.550 125 E N -0.386 119.795 120.200 -0.032 0.000 2.150 125 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 125 E C 1.245 177.829 176.600 -0.027 0.000 0.985 125 E CA 0.913 57.293 56.400 -0.034 0.000 0.814 125 E CB -0.244 29.440 29.700 -0.028 0.000 0.752 125 E HN 0.845 nan 8.360 nan 0.000 0.466 126 E N 0.763 120.951 120.200 -0.019 0.000 2.072 126 E HA -0.200 4.149 4.350 -0.000 0.000 0.191 126 E C 1.918 178.510 176.600 -0.013 0.000 0.985 126 E CA 0.945 57.337 56.400 -0.012 0.000 0.801 126 E CB 0.131 29.826 29.700 -0.008 0.000 0.750 126 E HN 0.279 nan 8.360 nan 0.000 0.452 127 Q N 0.189 119.979 119.800 -0.017 0.000 2.079 127 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 127 Q C 2.337 178.316 176.000 -0.035 0.000 0.974 127 Q CA 1.318 57.109 55.803 -0.018 0.000 0.840 127 Q CB -0.060 28.670 28.738 -0.013 0.000 0.898 127 Q HN 0.378 nan 8.270 nan 0.000 0.430 128 I N 0.992 121.529 120.570 -0.054 0.000 2.208 128 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 128 I C 2.532 178.609 176.117 -0.065 0.000 1.097 128 I CA 1.350 62.595 61.300 -0.092 0.000 1.363 128 I CB -0.273 37.658 38.000 -0.114 0.000 1.051 128 I HN 0.315 nan 8.210 nan 0.000 0.413 129 E N 1.189 121.367 120.200 -0.037 0.000 2.077 129 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 129 E C 2.273 178.869 176.600 -0.006 0.000 0.989 129 E CA 1.377 57.767 56.400 -0.016 0.000 0.800 129 E CB -0.052 29.647 29.700 -0.001 0.000 0.746 129 E HN 0.495 nan 8.360 nan 0.000 0.452 130 A N 0.509 123.326 122.820 -0.005 0.000 1.940 130 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 130 A C 2.388 179.974 177.584 0.003 0.000 1.176 130 A CA 1.498 53.537 52.037 0.004 0.000 0.631 130 A CB -0.624 18.378 19.000 0.005 0.000 0.814 130 A HN 0.239 nan 8.150 nan 0.000 0.446 131 V N 0.088 119.997 119.914 -0.008 0.000 2.358 131 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 131 V C 2.421 178.527 176.094 0.021 0.000 1.047 131 V CA 2.331 64.634 62.300 0.005 0.000 1.035 131 V CB -0.649 31.160 31.823 -0.023 0.000 0.658 131 V HN 0.563 nan 8.190 nan 0.000 0.452 132 K N -0.259 120.145 120.400 0.008 0.000 2.097 132 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 132 K C 1.919 178.520 176.600 0.002 0.000 1.049 132 K CA 1.595 57.890 56.287 0.013 0.000 0.933 132 K CB -0.298 32.204 32.500 0.002 0.000 0.717 132 K HN 0.437 nan 8.250 nan 0.000 0.442 133 D N 0.717 121.121 120.400 0.007 0.000 2.117 133 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 133 D C 1.279 177.571 176.300 -0.013 0.000 0.987 133 D CA 0.955 54.959 54.000 0.006 0.000 0.829 133 D CB -0.619 40.191 40.800 0.017 0.000 0.961 133 D HN 0.224 nan 8.370 nan 0.000 0.460 137 Y N 0.759 121.088 120.300 0.048 0.000 4.079 137 Y HA -0.104 4.446 4.550 0.000 0.000 0.223 137 Y C 1.662 177.555 175.900 -0.012 0.000 1.155 137 Y CA 0.928 59.046 58.100 0.029 0.000 1.805 137 Y CB -2.552 35.941 38.460 0.055 0.000 1.571 137 Y HN 1.384 nan 8.280 nan 0.000 0.654 138 G N -1.434 107.388 108.800 0.037 0.000 2.233 138 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.270 138 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.270 138 G C 0.882 175.747 174.900 -0.059 0.000 1.011 138 G CA 0.419 45.525 45.100 0.009 0.000 0.762 138 G HN 0.663 nan 8.290 nan 0.000 0.511 139 V N -0.494 119.292 119.914 -0.213 0.000 2.626 139 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 139 V C 2.835 178.698 176.094 -0.385 0.000 1.067 139 V CA 1.839 63.883 62.300 -0.427 0.000 1.081 139 V CB -0.174 31.067 31.823 -0.971 0.000 0.686 139 V HN 0.406 nan 8.190 nan 0.000 0.468 140 V N 0.327 120.078 119.914 -0.271 0.000 2.233 140 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 140 V C 2.441 178.563 176.094 0.048 0.000 1.050 140 V CA 2.646 64.895 62.300 -0.085 0.000 1.010 140 V CB -0.630 31.167 31.823 -0.043 0.000 0.637 140 V HN 0.586 nan 8.190 nan 0.000 0.444 141 K N -0.217 120.225 120.400 0.070 0.000 2.057 141 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 141 K C 2.074 178.755 176.600 0.135 0.000 1.049 141 K CA 1.681 58.056 56.287 0.148 0.000 0.931 141 K CB -0.223 32.342 32.500 0.110 0.000 0.714 141 K HN 0.287 nan 8.250 nan 0.000 0.440 142 V N 1.242 121.192 119.914 0.059 0.000 2.287 142 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 142 V C 2.205 178.327 176.094 0.046 0.000 1.053 142 V CA 2.386 64.713 62.300 0.046 0.000 1.027 142 V CB -0.651 31.182 31.823 0.017 0.000 0.646 142 V HN 0.509 nan 8.190 nan 0.000 0.447 143 T N -1.149 113.426 114.554 0.034 0.000 2.777 143 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 143 T C 1.764 176.529 174.700 0.108 0.000 1.040 143 T CA 1.912 64.040 62.100 0.047 0.000 1.141 143 T CB -0.368 68.522 68.868 0.037 0.000 0.868 143 T HN 0.535 nan 8.240 nan 0.000 0.444 144 Y N 2.058 122.394 120.300 0.061 0.000 2.145 144 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 144 Y C 2.322 178.262 175.900 0.068 0.000 1.145 144 Y CA 1.402 59.567 58.100 0.109 0.000 1.148 144 Y CB -0.284 38.305 38.460 0.215 0.000 0.981 144 Y HN 0.281 nan 8.280 nan 0.000 0.507 145 E N -0.303 119.942 120.200 0.075 0.000 2.106 145 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 145 E C 2.342 178.905 176.600 -0.061 0.000 0.984 145 E CA 0.868 57.255 56.400 -0.022 0.000 0.806 145 E CB -0.306 29.437 29.700 0.072 0.000 0.750 145 E HN 0.555 nan 8.360 nan 0.000 0.458 146 A N 0.904 123.701 122.820 -0.040 0.000 1.902 146 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 146 A C 2.361 179.848 177.584 -0.162 0.000 1.181 146 A CA 1.801 53.788 52.037 -0.083 0.000 0.623 146 A CB -0.804 18.144 19.000 -0.088 0.000 0.818 146 A HN 0.165 nan 8.150 nan 0.000 0.443 147 T N 0.214 114.676 114.554 -0.153 0.000 2.746 147 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 147 T C 1.713 176.294 174.700 -0.198 0.000 1.039 147 T CA 1.531 63.528 62.100 -0.172 0.000 1.142 147 T CB -0.304 68.495 68.868 -0.115 0.000 0.866 147 T HN 0.218 nan 8.240 nan 0.000 0.444 148 L N 0.982 122.054 121.223 -0.252 0.000 2.093 148 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 148 L C 1.218 178.034 176.870 -0.089 0.000 1.085 148 L CA 1.057 55.768 54.840 -0.214 0.000 0.755 148 L CB -0.757 41.111 42.059 -0.317 0.000 0.904 148 L HN 0.236 nan 8.230 nan 0.000 0.435 152 P HA -0.079 nan 4.420 nan 0.000 0.226 152 P C 1.360 178.696 177.300 0.060 0.000 1.153 152 P CA 1.053 64.180 63.100 0.046 0.000 0.777 152 P CB 0.145 31.883 31.700 0.063 0.000 0.794 153 S N -1.406 114.353 115.700 0.099 0.000 2.603 153 S HA 0.052 4.522 4.470 -0.000 0.000 0.220 153 S C 0.834 175.534 174.600 0.168 0.000 0.967 153 S CA -0.235 58.047 58.200 0.135 0.000 0.920 153 S CB -1.217 62.089 63.200 0.176 0.000 0.773 153 S HN 0.034 nan 8.310 nan 0.000 0.529 154 L N 2.349 123.639 121.223 0.112 0.000 2.593 154 L HA 0.062 4.402 4.340 -0.000 0.000 0.287 154 L C 0.621 177.564 176.870 0.121 0.000 1.243 154 L CA 0.025 54.928 54.840 0.104 0.000 0.890 154 L CB 0.237 42.292 42.059 -0.007 0.000 1.134 154 L HN 0.130 nan 8.230 nan 0.000 0.502 155 K N 2.497 122.990 120.400 0.156 0.000 2.168 155 K HA 0.053 4.373 4.320 -0.000 0.000 0.258 155 K C 0.994 177.654 176.600 0.101 0.000 1.010 155 K CA -0.383 55.975 56.287 0.118 0.000 0.929 155 K CB 0.696 33.270 32.500 0.123 0.000 0.998 155 K HN 0.432 nan 8.250 nan 0.000 0.479 156 E N 1.935 122.183 120.200 0.079 0.000 2.058 156 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 156 E C 1.597 178.244 176.600 0.077 0.000 0.997 156 E CA 1.678 58.120 56.400 0.070 0.000 0.801 156 E CB 0.160 29.889 29.700 0.049 0.000 0.746 156 E HN 0.710 nan 8.360 nan 0.000 0.450 157 E N 0.431 120.679 120.200 0.080 0.000 2.153 157 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 157 E C 1.726 178.395 176.600 0.116 0.000 0.988 157 E CA 1.276 57.724 56.400 0.079 0.000 0.811 157 E CB -0.241 29.507 29.700 0.080 0.000 0.746 157 E HN 0.296 nan 8.360 nan 0.000 0.466 158 E N 1.261 121.566 120.200 0.175 0.000 2.072 158 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 158 E C 2.065 178.777 176.600 0.186 0.000 0.985 158 E CA 1.135 57.696 56.400 0.268 0.000 0.801 158 E CB 0.007 29.865 29.700 0.264 0.000 0.750 158 E HN 0.245 nan 8.360 nan 0.000 0.452 159 K N 0.568 121.062 120.400 0.157 0.000 2.063 159 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 159 K C 2.182 178.921 176.600 0.230 0.000 1.048 159 K CA 1.249 57.668 56.287 0.220 0.000 0.928 159 K CB -0.125 32.498 32.500 0.206 0.000 0.713 159 K HN -0.013 nan 8.250 nan 0.000 0.442 160 V N 1.251 121.230 119.914 0.108 0.000 2.358 160 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 160 V C 2.444 178.513 176.094 -0.042 0.000 1.047 160 V CA 1.852 64.177 62.300 0.042 0.000 1.035 160 V CB -0.469 31.355 31.823 0.001 0.000 0.658 160 V HN 0.313 nan 8.190 nan 0.000 0.452 161 Q N 0.360 120.069 119.800 -0.152 0.000 2.050 161 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 161 Q C 1.940 177.662 176.000 -0.463 0.000 0.980 161 Q CA 1.994 57.495 55.803 -0.503 0.000 0.840 161 Q CB -0.496 27.780 28.738 -0.771 0.000 0.898 161 Q HN 0.640 nan 8.270 nan 0.000 0.424 162 I N -0.521 119.994 120.570 -0.091 0.000 2.163 162 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 162 I C 1.965 178.220 176.117 0.229 0.000 1.085 162 I CA 1.429 62.836 61.300 0.178 0.000 1.347 162 I CB -0.377 37.793 38.000 0.284 0.000 1.044 162 I HN 0.269 nan 8.210 nan 0.000 0.408 163 Y N 1.416 121.768 120.300 0.087 0.000 2.181 163 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 163 Y C 2.508 178.380 175.900 -0.047 0.000 1.146 163 Y CA 1.287 59.363 58.100 -0.040 0.000 1.164 163 Y CB -0.426 37.876 38.460 -0.263 0.000 0.982 163 Y HN 0.132 nan 8.280 nan 0.000 0.515 164 A N -0.342 122.444 122.820 -0.056 0.000 1.908 164 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 164 A C 1.994 179.541 177.584 -0.061 0.000 1.181 164 A CA 1.731 53.689 52.037 -0.132 0.000 0.627 164 A CB -1.347 17.521 19.000 -0.219 0.000 0.818 164 A HN 0.696 nan 8.150 nan 0.000 0.445 165 W N -0.119 121.154 121.300 -0.045 0.000 2.436 165 W HA 0.038 4.698 4.660 -0.000 0.000 0.284 165 W C 1.999 178.449 176.519 -0.115 0.000 1.225 165 W CA 0.582 57.927 57.345 -0.000 0.000 1.271 165 W CB -0.964 28.578 29.460 0.136 0.000 1.114 165 W HN 0.290 nan 8.180 nan 0.000 0.559 166 L N -0.673 120.616 121.223 0.109 0.000 2.093 166 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 166 L C 2.264 179.067 176.870 -0.110 0.000 1.085 166 L CA 0.752 55.607 54.840 0.024 0.000 0.755 166 L CB -1.277 40.775 42.059 -0.011 0.000 0.904 166 L HN -0.279 nan 8.230 nan 0.000 0.435 167 V N 0.070 119.819 119.914 -0.275 0.000 2.343 167 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 167 V C 2.508 178.490 176.094 -0.187 0.000 1.051 167 V CA 2.065 64.218 62.300 -0.246 0.000 1.036 167 V CB -0.448 31.208 31.823 -0.278 0.000 0.654 167 V HN 0.514 nan 8.190 nan 0.000 0.451 168 E N 0.299 120.389 120.200 -0.185 0.000 2.058 168 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 168 E C 2.259 178.602 176.600 -0.429 0.000 0.997 168 E CA 1.504 57.763 56.400 -0.235 0.000 0.801 168 E CB -0.289 29.361 29.700 -0.084 0.000 0.746 168 E HN 0.545 nan 8.360 nan 0.000 0.450 169 A N 1.550 123.960 122.820 -0.682 0.000 1.917 169 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 169 A C 2.226 179.465 177.584 -0.575 0.000 1.182 169 A CA 1.864 53.426 52.037 -0.792 0.000 0.633 169 A CB -0.709 17.930 19.000 -0.601 0.000 0.819 169 A HN 0.297 nan 8.150 nan 0.000 0.448 170 R N -0.509 119.783 120.500 -0.347 0.000 2.096 170 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 170 R C 1.846 178.029 176.300 -0.195 0.000 1.127 170 R CA 1.520 57.502 56.100 -0.196 0.000 0.968 170 R CB -0.196 30.139 30.300 0.059 0.000 0.861 170 R HN 0.513 nan 8.270 nan 0.000 0.440 171 E N 0.019 120.075 120.200 -0.239 0.000 2.077 171 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 171 E C 1.853 178.268 176.600 -0.308 0.000 0.989 171 E CA 1.303 57.555 56.400 -0.247 0.000 0.800 171 E CB -0.276 29.192 29.700 -0.388 0.000 0.746 171 E HN 0.362 nan 8.360 nan 0.000 0.452 172 F N 1.220 121.073 119.950 -0.162 0.000 2.163 172 F HA 0.049 4.576 4.527 0.000 0.000 0.297 172 F C 1.751 177.462 175.800 -0.148 0.000 1.094 172 F CA 0.430 58.352 58.000 -0.130 0.000 1.290 172 F CB -0.921 38.014 39.000 -0.108 0.000 1.017 172 F HN -0.141 nan 8.300 nan 0.000 0.483 176 A N 1.275 124.162 122.820 0.112 0.000 2.346 176 A HA 0.355 4.675 4.320 -0.000 0.000 0.252 176 A C 1.554 179.120 177.584 -0.030 0.000 1.089 176 A CA 0.067 52.152 52.037 0.080 0.000 0.797 176 A CB 0.455 19.469 19.000 0.022 0.000 1.047 176 A HN 0.080 nan 8.150 nan 0.000 0.494 177 E N 0.393 120.358 120.200 -0.393 0.000 2.152 177 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 177 E C 0.024 176.537 176.600 -0.145 0.000 0.983 177 E CA 1.343 57.379 56.400 -0.608 0.000 0.818 177 E CB -0.391 28.651 29.700 -1.095 0.000 0.758 177 E HN 0.776 nan 8.360 nan 0.000 0.467 178 N N -1.165 117.507 118.700 -0.047 0.000 3.179 178 N HA -0.017 4.723 4.740 -0.000 0.000 0.250 178 N C 0.222 175.824 175.510 0.152 0.000 1.507 178 N CA 0.025 53.117 53.050 0.070 0.000 0.883 178 N CB 0.950 39.454 38.487 0.029 0.000 1.435 178 N HN -0.171 nan 8.380 nan 0.000 0.532 179 S N -0.385 115.446 115.700 0.219 0.000 2.365 179 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 179 S C 1.141 175.912 174.600 0.284 0.000 1.039 179 S CA 1.944 60.324 58.200 0.301 0.000 1.033 179 S CB -0.797 62.480 63.200 0.128 0.000 0.887 179 S HN 0.540 nan 8.310 nan 0.000 0.447 180 N N 1.400 120.201 118.700 0.168 0.000 2.069 180 N HA -0.058 4.682 4.740 -0.000 0.000 0.191 180 N C 1.705 177.301 175.510 0.144 0.000 1.031 180 N CA 1.204 54.340 53.050 0.144 0.000 0.852 180 N CB -0.348 38.178 38.487 0.065 0.000 1.018 180 N HN 0.408 nan 8.380 nan 0.000 0.423 181 K N 1.290 121.743 120.400 0.088 0.000 2.148 181 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 181 K C 1.859 178.507 176.600 0.079 0.000 1.050 181 K CA 0.652 56.969 56.287 0.051 0.000 0.942 181 K CB -0.113 32.371 32.500 -0.026 0.000 0.724 181 K HN 0.306 nan 8.250 nan 0.000 0.446 182 K N 0.133 120.605 120.400 0.119 0.000 2.009 182 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 182 K C 2.084 178.785 176.600 0.169 0.000 1.049 182 K CA 1.188 57.545 56.287 0.117 0.000 0.929 182 K CB -0.221 32.398 32.500 0.199 0.000 0.714 182 K HN 0.266 nan 8.250 nan 0.000 0.440 183 H N -0.077 119.176 119.070 0.304 0.000 2.421 183 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 183 H C 2.053 177.510 175.328 0.215 0.000 1.087 183 H CA 1.430 57.649 56.048 0.285 0.000 1.330 183 H CB -0.003 29.857 29.762 0.164 0.000 1.388 183 H HN 0.274 nan 8.280 nan 0.000 0.526 184 A N 1.014 123.975 122.820 0.234 0.000 1.929 184 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 184 A C 2.696 180.343 177.584 0.105 0.000 1.176 184 A CA 1.284 53.405 52.037 0.139 0.000 0.628 184 A CB -0.610 18.438 19.000 0.081 0.000 0.816 184 A HN 0.409 nan 8.150 nan 0.000 0.444 185 A N -0.716 122.148 122.820 0.073 0.000 1.883 185 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 185 A C 1.917 179.543 177.584 0.069 0.000 1.186 185 A CA 1.620 53.666 52.037 0.014 0.000 0.624 185 A CB -0.833 18.118 19.000 -0.082 0.000 0.822 185 A HN 0.448 nan 8.150 nan 0.000 0.444 186 F N 0.502 120.533 119.950 0.135 0.000 2.171 186 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 186 F C 2.644 178.534 175.800 0.150 0.000 1.090 186 F CA 0.995 59.081 58.000 0.144 0.000 1.293 186 F CB -0.955 38.100 39.000 0.092 0.000 1.013 186 F HN 0.279 nan 8.300 nan 0.000 0.486 187 G N -0.185 108.783 108.800 0.280 0.000 2.442 187 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 187 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 187 G C 1.687 176.634 174.900 0.080 0.000 1.141 187 G CA 1.207 46.403 45.100 0.161 0.000 0.763 187 G HN 0.379 nan 8.290 nan 0.000 0.554 188 K N -0.692 119.733 120.400 0.042 0.000 2.026 188 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 188 K C 2.174 178.654 176.600 -0.200 0.000 1.048 188 K CA 1.235 57.454 56.287 -0.114 0.000 0.929 188 K CB -0.406 31.971 32.500 -0.205 0.000 0.713 188 K HN 0.374 nan 8.250 nan 0.000 0.439 189 Y N 0.913 121.176 120.300 -0.062 0.000 2.314 189 Y HA -0.011 4.539 4.550 0.000 0.000 0.293 189 Y C 2.006 177.880 175.900 -0.042 0.000 1.129 189 Y CA 1.170 59.212 58.100 -0.097 0.000 1.201 189 Y CB 0.137 38.592 38.460 -0.008 0.000 0.999 189 Y HN 0.034 nan 8.280 nan 0.000 0.541 190 K N -0.480 120.016 120.400 0.159 0.000 2.148 190 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 190 K C 2.394 179.015 176.600 0.035 0.000 1.050 190 K CA 1.025 57.382 56.287 0.116 0.000 0.942 190 K CB -0.522 32.054 32.500 0.126 0.000 0.724 190 K HN 0.379 nan 8.250 nan 0.000 0.446 191 G N 1.174 109.963 108.800 -0.018 0.000 2.418 191 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 191 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 191 G C 1.466 176.303 174.900 -0.104 0.000 1.158 191 G CA 0.611 45.676 45.100 -0.058 0.000 0.771 191 G HN 0.217 nan 8.290 nan 0.000 0.545 192 R N -0.020 120.350 120.500 -0.217 0.000 2.096 192 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 192 R C 2.545 178.701 176.300 -0.240 0.000 1.127 192 R CA 1.065 56.938 56.100 -0.377 0.000 0.968 192 R CB -0.323 29.507 30.300 -0.782 0.000 0.861 192 R HN 0.422 nan 8.270 nan 0.000 0.440 193 I N 1.414 121.953 120.570 -0.053 0.000 2.163 193 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 193 I C 1.757 178.010 176.117 0.228 0.000 1.085 193 I CA 1.333 62.771 61.300 0.231 0.000 1.347 193 I CB -0.413 37.739 38.000 0.254 0.000 1.044 193 I HN 0.244 nan 8.210 nan 0.000 0.408 194 N N 1.042 119.805 118.700 0.105 0.000 2.104 194 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 194 N C 1.551 177.115 175.510 0.090 0.000 1.024 194 N CA 1.305 54.402 53.050 0.078 0.000 0.853 194 N CB -0.696 37.810 38.487 0.031 0.000 1.008 194 N HN 0.368 nan 8.380 nan 0.000 0.424 195 N N 0.300 119.043 118.700 0.072 0.000 2.120 195 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 195 N C 1.713 177.312 175.510 0.148 0.000 1.024 195 N CA 0.599 53.692 53.050 0.072 0.000 0.852 195 N CB -0.654 37.845 38.487 0.020 0.000 1.003 195 N HN 0.388 nan 8.380 nan 0.000 0.424 196 Y N 1.745 122.106 120.300 0.102 0.000 2.128 196 Y HA -0.104 4.446 4.550 0.000 0.000 0.284 196 Y C 2.161 178.175 175.900 0.190 0.000 1.154 196 Y CA 1.426 59.650 58.100 0.207 0.000 1.149 196 Y CB -0.516 38.196 38.460 0.419 0.000 0.976 196 Y HN -0.039 nan 8.280 nan 0.000 0.505 197 L N -0.234 121.050 121.223 0.102 0.000 2.056 197 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 197 L C 2.823 179.762 176.870 0.116 0.000 1.078 197 L CA 1.137 55.984 54.840 0.012 0.000 0.749 197 L CB -1.027 41.017 42.059 -0.024 0.000 0.901 197 L HN 0.354 nan 8.230 nan 0.000 0.433 198 A N -0.027 122.848 122.820 0.092 0.000 1.902 198 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 198 A C 2.498 180.109 177.584 0.045 0.000 1.181 198 A CA 1.880 53.965 52.037 0.081 0.000 0.623 198 A CB -0.480 18.555 19.000 0.058 0.000 0.818 198 A HN 0.219 nan 8.150 nan 0.000 0.443 199 K N -0.419 119.998 120.400 0.028 0.000 2.211 199 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 199 K C 1.720 178.303 176.600 -0.029 0.000 1.047 199 K CA 1.443 57.735 56.287 0.009 0.000 0.935 199 K CB -0.485 32.037 32.500 0.036 0.000 0.728 199 K HN 0.661 nan 8.250 nan 0.000 0.452 200 R N -0.820 119.641 120.500 -0.065 0.000 2.363 200 R HA 0.152 4.492 4.340 -0.000 0.000 0.236 200 R C 1.229 177.475 176.300 -0.089 0.000 0.966 200 R CA 0.574 56.626 56.100 -0.079 0.000 1.100 200 R CB 0.295 30.511 30.300 -0.140 0.000 1.125 200 R HN 0.496 nan 8.270 nan 0.000 0.514 201 G N 0.144 108.907 108.800 -0.062 0.000 2.175 201 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 201 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 201 G C -0.151 174.657 174.900 -0.154 0.000 0.982 201 G CA -0.341 44.686 45.100 -0.122 0.000 0.641 201 G HN 0.315 nan 8.290 nan 0.000 0.527 202 Y N 0.858 121.137 120.300 -0.035 0.000 2.425 202 Y HA 0.433 4.983 4.550 -0.000 0.000 0.331 202 Y C 0.884 176.779 175.900 -0.008 0.000 1.157 202 Y CA -0.233 57.856 58.100 -0.018 0.000 1.372 202 Y CB 0.735 39.186 38.460 -0.016 0.000 1.253 202 Y HN 0.131 nan 8.280 nan 0.000 0.536 203 N N 4.185 122.972 118.700 0.145 0.000 2.589 203 N HA 0.125 4.865 4.740 -0.000 0.000 0.232 203 N C 0.293 175.862 175.510 0.098 0.000 1.015 203 N CA 0.097 53.201 53.050 0.091 0.000 0.931 203 N CB 0.379 38.898 38.487 0.054 0.000 1.150 203 N HN 0.793 nan 8.380 nan 0.000 0.512 204 L N 1.646 122.917 121.223 0.081 0.000 2.141 204 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 204 L C 1.942 178.837 176.870 0.041 0.000 1.094 204 L CA 0.990 55.862 54.840 0.052 0.000 0.763 204 L CB -0.444 41.632 42.059 0.029 0.000 0.908 204 L HN 0.428 nan 8.230 nan 0.000 0.437 205 T N -0.180 114.399 114.554 0.042 0.000 2.684 205 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 205 T C 1.939 176.673 174.700 0.056 0.000 1.036 205 T CA 1.413 63.538 62.100 0.042 0.000 1.148 205 T CB -0.096 68.794 68.868 0.036 0.000 0.863 205 T HN 0.295 nan 8.240 nan 0.000 0.436 206 K N 0.607 121.042 120.400 0.059 0.000 2.057 206 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 206 K C 2.508 179.161 176.600 0.087 0.000 1.049 206 K CA 0.956 57.283 56.287 0.067 0.000 0.931 206 K CB -0.048 32.487 32.500 0.059 0.000 0.714 206 K HN 0.259 nan 8.250 nan 0.000 0.440 207 E N 0.814 121.069 120.200 0.091 0.000 2.085 207 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 207 E C 2.031 178.704 176.600 0.123 0.000 0.994 207 E CA 1.206 57.667 56.400 0.103 0.000 0.801 207 E CB -0.091 29.655 29.700 0.077 0.000 0.743 207 E HN 0.279 nan 8.360 nan 0.000 0.453 208 R N 0.636 121.192 120.500 0.093 0.000 2.096 208 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 208 R C 2.335 178.778 176.300 0.237 0.000 1.127 208 R CA 1.177 57.361 56.100 0.141 0.000 0.968 208 R CB -0.135 30.208 30.300 0.072 0.000 0.861 208 R HN 0.280 nan 8.270 nan 0.000 0.440 209 E N 0.331 120.623 120.200 0.154 0.000 2.051 209 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 209 E C 1.906 178.585 176.600 0.132 0.000 0.991 209 E CA 0.956 57.433 56.400 0.129 0.000 0.799 209 E CB 0.054 29.804 29.700 0.083 0.000 0.748 209 E HN 0.249 nan 8.360 nan 0.000 0.449 210 E N 0.046 120.329 120.200 0.137 0.000 2.150 210 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 210 E C 1.626 178.317 176.600 0.152 0.000 0.985 210 E CA 0.648 57.119 56.400 0.118 0.000 0.814 210 E CB -0.292 29.473 29.700 0.108 0.000 0.752 210 E HN 0.430 nan 8.360 nan 0.000 0.466 211 W N 1.834 123.142 121.300 0.013 0.000 2.381 211 W HA -0.091 4.569 4.660 -0.000 0.000 0.301 211 W C 2.354 178.877 176.519 0.007 0.000 1.205 211 W CA 2.118 59.469 57.345 0.009 0.000 1.285 211 W CB -0.321 29.143 29.460 0.007 0.000 1.133 211 W HN 0.039 nan 8.180 nan 0.000 0.521 212 A N 0.995 123.856 122.820 0.069 0.000 1.892 212 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 212 A C 1.958 179.410 177.584 -0.220 0.000 1.188 212 A CA 2.411 54.339 52.037 -0.182 0.000 0.631 212 A CB -0.813 18.213 19.000 0.043 0.000 0.822 212 A HN 0.431 nan 8.150 nan 0.000 0.447 213 K N -0.894 119.447 120.400 -0.098 0.000 2.057 213 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 213 K C 2.327 178.851 176.600 -0.127 0.000 1.050 213 K CA 1.306 57.541 56.287 -0.085 0.000 0.935 213 K CB -0.201 32.283 32.500 -0.028 0.000 0.715 213 K HN 0.384 nan 8.250 nan 0.000 0.439 214 R N 0.645 121.058 120.500 -0.145 0.000 2.096 214 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 214 R C 2.330 178.482 176.300 -0.247 0.000 1.127 214 R CA 1.137 57.145 56.100 -0.154 0.000 0.968 214 R CB -0.474 29.764 30.300 -0.103 0.000 0.861 214 R HN 0.015 nan 8.270 nan 0.000 0.440 215 V N 1.503 121.149 119.914 -0.447 0.000 2.287 215 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 215 V C 2.293 178.231 176.094 -0.260 0.000 1.053 215 V CA 1.756 63.781 62.300 -0.457 0.000 1.027 215 V CB -0.369 31.000 31.823 -0.757 0.000 0.646 215 V HN 0.318 nan 8.190 nan 0.000 0.447 216 K N -0.058 120.212 120.400 -0.217 0.000 1.985 216 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 216 K C 2.325 178.866 176.600 -0.098 0.000 1.047 216 K CA 1.589 57.796 56.287 -0.133 0.000 0.932 216 K CB -0.570 31.867 32.500 -0.104 0.000 0.716 216 K HN 0.446 nan 8.250 nan 0.000 0.439 217 A N 1.666 124.432 122.820 -0.090 0.000 1.986 217 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 217 A C 2.086 179.633 177.584 -0.061 0.000 1.171 217 A CA 1.659 53.658 52.037 -0.063 0.000 0.640 217 A CB -0.550 18.418 19.000 -0.052 0.000 0.811 217 A HN 0.283 nan 8.150 nan 0.000 0.451 218 R N -0.635 119.817 120.500 -0.080 0.000 2.148 218 R HA 0.106 4.446 4.340 -0.000 0.000 0.227 218 R C 1.251 177.514 176.300 -0.060 0.000 1.103 218 R CA 0.781 56.840 56.100 -0.068 0.000 0.983 218 R CB -0.615 29.632 30.300 -0.088 0.000 0.874 218 R HN 0.716 nan 8.270 nan 0.000 0.451 219 G N 0.000 108.758 108.800 -0.070 0.000 5.446 219 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 219 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 219 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925