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 3elw_1_A DATA FIRST_RESID 6 DATA SEQUENCE VTLGEVWKRQ LNMLGKQEFE RYKVSDITEV DRTAARRYLK EGRTDVGISV DATA SEQUENCE SRGAAKIRWL HERGYLRITG RVLDLGCGRG GWSYYAAAQK EVMSVKGYTL DATA SEQUENCE GIEGHEKPIH MQTLGWNIVK FKDKSNVFTM PTEPSDTLLC DIGESSSNPL DATA SEQUENCE VERDRTMKVL ENFERWKHVN TENFCVKVLA PYHPDVIEKL ERLQLRFGGG DATA SEQUENCE IVRVPFSRNS THEMYYISGA RNNITHMVNT TSRSLLRRMT RPSGKAIIEG DATA SEQUENCE DVFLPTGTRS V 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.087 176.094 -0.012 0.000 1.182 6 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 6 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 7 T N 0.089 114.634 114.554 -0.015 0.000 2.868 7 T HA 0.494 4.881 4.350 0.062 0.000 0.292 7 T C 1.117 175.809 174.700 -0.014 0.000 1.028 7 T CA -0.078 62.022 62.100 -0.000 0.000 1.059 7 T CB 1.335 70.221 68.868 0.030 0.000 0.991 7 T HN 0.219 nan 8.240 nan 0.000 0.531 8 L N 1.761 122.985 121.223 0.003 0.000 2.131 8 L HA 0.069 4.447 4.340 0.062 0.000 0.210 8 L C 2.980 179.849 176.870 -0.002 0.000 1.092 8 L CA 1.499 56.347 54.840 0.014 0.000 0.759 8 L CB -1.051 41.029 42.059 0.035 0.000 0.903 8 L HN 1.010 nan 8.230 nan 0.000 0.435 9 G N -0.383 108.358 108.800 -0.099 0.000 2.418 9 G HA2 -0.233 3.764 3.960 0.062 0.000 0.217 9 G HA3 -0.233 3.764 3.960 0.062 0.000 0.217 9 G C 1.441 175.929 174.900 -0.687 0.000 1.158 9 G CA 0.551 45.394 45.100 -0.427 0.000 0.771 9 G HN 0.403 nan 8.290 nan 0.000 0.545 10 E N -0.148 119.768 120.200 -0.472 0.000 2.077 10 E HA -0.075 4.313 4.350 0.062 0.000 0.193 10 E C 2.750 179.294 176.600 -0.093 0.000 0.989 10 E CA 0.848 57.120 56.400 -0.214 0.000 0.800 10 E CB -0.096 29.579 29.700 -0.042 0.000 0.746 10 E HN 0.292 nan 8.360 nan 0.000 0.452 11 V N 0.660 120.544 119.914 -0.050 0.000 2.287 11 V HA -0.259 3.898 4.120 0.062 0.000 0.248 11 V C 1.963 178.056 176.094 -0.002 0.000 1.053 11 V CA 2.058 64.347 62.300 -0.018 0.000 1.027 11 V CB -0.655 31.171 31.823 0.005 0.000 0.646 11 V HN 0.508 nan 8.190 nan 0.000 0.447 12 W N 1.709 122.933 121.300 -0.127 0.000 2.318 12 W HA -0.310 4.387 4.660 0.062 0.000 0.313 12 W C 2.520 179.000 176.519 -0.064 0.000 1.221 12 W CA 2.476 59.769 57.345 -0.087 0.000 1.266 12 W CB -0.214 29.218 29.460 -0.048 0.000 1.150 12 W HN 0.097 nan 8.180 nan 0.000 0.496 13 K N 0.781 121.023 120.400 -0.264 0.000 2.057 13 K HA -0.164 4.194 4.320 0.062 0.000 0.206 13 K C 2.323 178.710 176.600 -0.355 0.000 1.050 13 K CA 1.887 57.871 56.287 -0.504 0.000 0.935 13 K CB -0.678 31.802 32.500 -0.033 0.000 0.715 13 K HN 0.175 nan 8.250 nan 0.000 0.439 14 R N 0.174 120.553 120.500 -0.201 0.000 2.081 14 R HA -0.124 4.253 4.340 0.062 0.000 0.235 14 R C 2.268 178.455 176.300 -0.189 0.000 1.131 14 R CA 1.946 57.958 56.100 -0.147 0.000 0.960 14 R CB -0.102 30.145 30.300 -0.088 0.000 0.856 14 R HN 0.364 nan 8.270 nan 0.000 0.436 15 Q N 0.040 119.703 119.800 -0.230 0.000 2.167 15 Q HA -0.150 4.227 4.340 0.062 0.000 0.202 15 Q C 2.109 177.933 176.000 -0.293 0.000 0.970 15 Q CA 1.010 56.676 55.803 -0.228 0.000 0.855 15 Q CB -0.052 28.569 28.738 -0.194 0.000 0.911 15 Q HN 0.235 nan 8.270 nan 0.000 0.438 16 L N 1.378 122.329 121.223 -0.452 0.000 2.042 16 L HA -0.212 4.165 4.340 0.062 0.000 0.210 16 L C 1.823 178.581 176.870 -0.188 0.000 1.076 16 L CA 1.704 56.321 54.840 -0.371 0.000 0.749 16 L CB -0.531 41.173 42.059 -0.592 0.000 0.893 16 L HN 0.243 nan 8.230 nan 0.000 0.432 17 N N -0.859 117.716 118.700 -0.208 0.000 2.459 17 N HA -0.147 4.630 4.740 0.062 0.000 0.181 17 N C 1.625 177.059 175.510 -0.125 0.000 1.046 17 N CA 0.965 53.920 53.050 -0.158 0.000 0.904 17 N CB 0.022 38.427 38.487 -0.137 0.000 0.964 17 N HN 0.462 nan 8.380 nan 0.000 0.444 18 M N 0.406 119.934 119.600 -0.120 0.000 2.558 18 M HA 0.101 4.618 4.480 0.062 0.000 0.255 18 M C 0.148 176.406 176.300 -0.070 0.000 1.113 18 M CA 0.307 55.553 55.300 -0.091 0.000 1.097 18 M CB 0.310 32.855 32.600 -0.092 0.000 1.426 18 M HN -0.013 nan 8.290 nan 0.000 0.488 19 L N 0.978 122.165 121.223 -0.060 0.000 2.360 19 L HA 0.254 4.631 4.340 0.062 0.000 0.276 19 L C 1.049 177.928 176.870 0.015 0.000 1.121 19 L CA -0.707 54.131 54.840 -0.004 0.000 0.845 19 L CB 0.269 42.368 42.059 0.066 0.000 1.143 19 L HN 0.116 nan 8.230 nan 0.000 0.452 20 G N 1.977 110.788 108.800 0.018 0.000 2.716 20 G HA2 -0.003 3.995 3.960 0.062 0.000 0.251 20 G HA3 -0.003 3.995 3.960 0.062 0.000 0.251 20 G C 0.775 175.719 174.900 0.074 0.000 1.224 20 G CA -0.343 44.771 45.100 0.022 0.000 0.891 20 G HN 0.826 nan 8.290 nan 0.000 0.561 21 K N -0.600 119.835 120.400 0.058 0.000 2.020 21 K HA -0.199 4.158 4.320 0.062 0.000 0.212 21 K C 2.531 179.219 176.600 0.147 0.000 1.050 21 K CA 1.979 58.326 56.287 0.099 0.000 0.929 21 K CB -0.157 32.376 32.500 0.055 0.000 0.714 21 K HN 0.427 nan 8.250 nan 0.000 0.443 22 Q N 0.761 120.616 119.800 0.093 0.000 2.079 22 Q HA -0.141 4.236 4.340 0.062 0.000 0.200 22 Q C 1.815 177.869 176.000 0.090 0.000 0.974 22 Q CA 1.893 57.743 55.803 0.079 0.000 0.840 22 Q CB -0.017 28.750 28.738 0.048 0.000 0.898 22 Q HN 0.376 nan 8.270 nan 0.000 0.430 23 E N -0.572 119.684 120.200 0.094 0.000 2.077 23 E HA -0.154 4.233 4.350 0.062 0.000 0.193 23 E C 1.493 178.186 176.600 0.155 0.000 0.989 23 E CA 1.031 57.487 56.400 0.093 0.000 0.800 23 E CB -0.301 29.434 29.700 0.058 0.000 0.746 23 E HN 0.338 nan 8.360 nan 0.000 0.452 24 F N 1.761 121.744 119.950 0.056 0.000 2.102 24 F HA -0.164 4.402 4.527 0.065 0.000 0.298 24 F C 2.014 177.885 175.800 0.118 0.000 1.105 24 F CA 1.317 59.378 58.000 0.102 0.000 1.239 24 F CB 0.124 39.156 39.000 0.053 0.000 0.991 24 F HN -0.115 nan 8.300 nan 0.000 0.474 25 E N 0.444 120.685 120.200 0.069 0.000 2.077 25 E HA -0.234 4.153 4.350 0.062 0.000 0.193 25 E C 2.377 178.920 176.600 -0.095 0.000 0.989 25 E CA 1.119 57.492 56.400 -0.045 0.000 0.800 25 E CB -0.548 29.197 29.700 0.075 0.000 0.746 25 E HN 0.456 nan 8.360 nan 0.000 0.452 26 R N -0.267 120.221 120.500 -0.019 0.000 2.075 26 R HA -0.163 4.214 4.340 0.062 0.000 0.232 26 R C 2.382 178.670 176.300 -0.020 0.000 1.126 26 R CA 1.253 57.346 56.100 -0.011 0.000 0.963 26 R CB -0.373 29.944 30.300 0.029 0.000 0.858 26 R HN 0.230 nan 8.270 nan 0.000 0.435 27 Y N 2.092 122.310 120.300 -0.137 0.000 2.145 27 Y HA -0.261 4.328 4.550 0.065 0.000 0.286 27 Y C 2.241 178.031 175.900 -0.183 0.000 1.145 27 Y CA 2.223 60.243 58.100 -0.133 0.000 1.148 27 Y CB -0.076 38.321 38.460 -0.105 0.000 0.981 27 Y HN 0.077 nan 8.280 nan 0.000 0.507 28 K N 0.296 120.381 120.400 -0.525 0.000 2.211 28 K HA -0.135 4.222 4.320 0.062 0.000 0.204 28 K C 1.388 177.737 176.600 -0.419 0.000 1.047 28 K CA 1.895 57.818 56.287 -0.606 0.000 0.935 28 K CB -0.705 31.401 32.500 -0.656 0.000 0.728 28 K HN 0.397 nan 8.250 nan 0.000 0.452 29 V N -1.921 117.809 119.914 -0.306 0.000 3.621 29 V HA 0.171 4.328 4.120 0.062 0.000 0.285 29 V C 0.248 176.225 176.094 -0.194 0.000 1.346 29 V CA -0.543 61.631 62.300 -0.209 0.000 1.104 29 V CB 0.220 31.961 31.823 -0.136 0.000 0.913 29 V HN 0.119 nan 8.190 nan 0.000 0.432 30 S N 2.763 118.328 115.700 -0.225 0.000 2.506 30 S HA 0.153 4.660 4.470 0.062 0.000 0.291 30 S C 0.552 175.059 174.600 -0.156 0.000 1.230 30 S CA 0.753 58.861 58.200 -0.153 0.000 1.107 30 S CB -0.248 62.893 63.200 -0.098 0.000 0.942 30 S HN 0.774 nan 8.310 nan 0.000 0.502 31 D N -0.200 120.127 120.400 -0.122 0.000 3.046 31 D HA -0.195 4.482 4.640 0.062 0.000 0.210 31 D C 0.341 176.541 176.300 -0.168 0.000 1.124 31 D CA 1.254 55.180 54.000 -0.122 0.000 0.986 31 D CB -1.912 38.829 40.800 -0.098 0.000 1.118 31 D HN 0.757 nan 8.370 nan 0.000 0.416 32 I N -1.911 118.542 120.570 -0.194 0.000 2.945 32 I HA 0.341 4.548 4.170 0.062 0.000 0.292 32 I C 0.407 176.365 176.117 -0.265 0.000 1.093 32 I CA -0.186 60.970 61.300 -0.240 0.000 1.336 32 I CB 0.870 38.736 38.000 -0.223 0.000 1.435 32 I HN -0.206 nan 8.210 nan 0.000 0.593 33 T N 3.382 117.689 114.554 -0.412 0.000 2.837 33 T HA 0.414 4.801 4.350 0.062 0.000 0.285 33 T C -0.473 174.029 174.700 -0.330 0.000 0.984 33 T CA -0.472 61.322 62.100 -0.509 0.000 1.049 33 T CB 0.969 69.238 68.868 -0.998 0.000 0.947 33 T HN 0.629 nan 8.240 nan 0.000 0.472 34 E N 1.279 121.434 120.200 -0.075 0.000 2.248 34 E HA 0.498 4.885 4.350 0.062 0.000 0.267 34 E C -0.457 176.280 176.600 0.227 0.000 0.877 34 E CA -1.050 55.429 56.400 0.132 0.000 0.759 34 E CB 2.173 31.901 29.700 0.046 0.000 1.182 34 E HN 0.527 nan 8.360 nan 0.000 0.418 35 V N -0.375 119.698 119.914 0.264 0.000 2.649 35 V HA 0.227 4.384 4.120 0.062 0.000 0.292 35 V C 0.235 176.368 176.094 0.065 0.000 1.055 35 V CA -0.693 61.686 62.300 0.132 0.000 1.023 35 V CB 1.235 33.048 31.823 -0.016 0.000 0.992 35 V HN 0.642 nan 8.190 nan 0.000 0.480 36 D N 3.477 123.912 120.400 0.059 0.000 2.344 36 D HA 0.161 4.838 4.640 0.062 0.000 0.253 36 D C 0.830 177.157 176.300 0.044 0.000 1.255 36 D CA -0.195 53.840 54.000 0.058 0.000 0.894 36 D CB 0.727 41.577 40.800 0.084 0.000 1.067 36 D HN 0.512 nan 8.370 nan 0.000 0.492 37 R N 2.593 123.111 120.500 0.030 0.000 2.334 37 R HA 0.057 4.434 4.340 0.062 0.000 0.220 37 R C 1.354 177.678 176.300 0.041 0.000 0.917 37 R CA 0.023 56.136 56.100 0.021 0.000 1.073 37 R CB -0.195 30.110 30.300 0.008 0.000 1.056 37 R HN 0.443 nan 8.270 nan 0.000 0.506 38 T N 1.102 115.687 114.554 0.051 0.000 2.622 38 T HA -0.186 4.202 4.350 0.062 0.000 0.266 38 T C 1.978 176.690 174.700 0.019 0.000 1.047 38 T CA 1.868 63.986 62.100 0.029 0.000 1.159 38 T CB -0.133 68.751 68.868 0.026 0.000 0.863 38 T HN 0.333 nan 8.240 nan 0.000 0.422 39 A N 1.694 124.565 122.820 0.085 0.000 1.865 39 A HA 0.051 4.408 4.320 0.062 0.000 0.217 39 A C 2.699 180.363 177.584 0.134 0.000 1.191 39 A CA 2.220 54.313 52.037 0.092 0.000 0.623 39 A CB -1.348 17.831 19.000 0.299 0.000 0.826 39 A HN 0.537 nan 8.150 nan 0.000 0.444 40 A N -0.440 122.513 122.820 0.220 0.000 1.883 40 A HA -0.212 4.145 4.320 0.062 0.000 0.217 40 A C 2.247 179.893 177.584 0.103 0.000 1.186 40 A CA 1.817 53.969 52.037 0.193 0.000 0.624 40 A CB -0.528 18.533 19.000 0.102 0.000 0.822 40 A HN 0.554 nan 8.150 nan 0.000 0.444 41 R N -1.068 119.458 120.500 0.043 0.000 2.105 41 R HA -0.141 4.236 4.340 0.062 0.000 0.239 41 R C 2.549 178.836 176.300 -0.021 0.000 1.135 41 R CA 1.601 57.708 56.100 0.012 0.000 0.967 41 R CB -0.321 29.980 30.300 0.001 0.000 0.861 41 R HN 0.630 nan 8.270 nan 0.000 0.442 42 R N -0.054 120.391 120.500 -0.091 0.000 2.070 42 R HA -0.190 4.187 4.340 0.062 0.000 0.233 42 R C 1.653 177.849 176.300 -0.174 0.000 1.137 42 R CA 1.763 57.744 56.100 -0.198 0.000 0.945 42 R CB -0.256 29.816 30.300 -0.380 0.000 0.845 42 R HN 0.225 nan 8.270 nan 0.000 0.430 43 Y N 0.720 121.032 120.300 0.020 0.000 2.314 43 Y HA -0.058 4.526 4.550 0.056 0.000 0.293 43 Y C 2.143 178.044 175.900 0.001 0.000 1.129 43 Y CA 0.762 58.868 58.100 0.010 0.000 1.201 43 Y CB -0.279 38.189 38.460 0.014 0.000 0.999 43 Y HN 0.041 nan 8.280 nan 0.000 0.541 44 L N -0.096 121.210 121.223 0.139 0.000 2.017 44 L HA -0.240 4.137 4.340 0.062 0.000 0.208 44 L C 2.541 179.439 176.870 0.047 0.000 1.073 44 L CA 1.574 56.458 54.840 0.073 0.000 0.745 44 L CB -0.445 41.645 42.059 0.051 0.000 0.894 44 L HN 0.113 nan 8.230 nan 0.000 0.432 45 K N 0.117 120.535 120.400 0.029 0.000 2.057 45 K HA -0.249 4.109 4.320 0.062 0.000 0.207 45 K C 2.072 178.685 176.600 0.021 0.000 1.049 45 K CA 1.571 57.866 56.287 0.014 0.000 0.931 45 K CB 0.002 32.498 32.500 -0.006 0.000 0.714 45 K HN 0.244 nan 8.250 nan 0.000 0.440 46 E N -0.925 119.297 120.200 0.036 0.000 2.204 46 E HA -0.108 4.279 4.350 0.062 0.000 0.194 46 E C 0.614 177.246 176.600 0.055 0.000 0.989 46 E CA 0.849 57.279 56.400 0.050 0.000 0.824 46 E CB 0.108 29.860 29.700 0.088 0.000 0.756 46 E HN 0.566 nan 8.360 nan 0.000 0.477 47 G N 1.306 110.141 108.800 0.060 0.000 2.132 47 G HA2 -0.269 3.728 3.960 0.062 0.000 0.234 47 G HA3 -0.269 3.728 3.960 0.062 0.000 0.234 47 G C -0.017 174.907 174.900 0.039 0.000 0.989 47 G CA 0.158 45.284 45.100 0.044 0.000 0.676 47 G HN 0.143 nan 8.290 nan 0.000 0.522 48 R N 0.088 120.622 120.500 0.057 0.000 2.543 48 R HA 0.443 4.821 4.340 0.062 0.000 0.277 48 R C 1.445 177.719 176.300 -0.044 0.000 1.074 48 R CA 0.827 56.934 56.100 0.011 0.000 1.076 48 R CB 0.496 30.805 30.300 0.015 0.000 0.993 48 R HN 0.424 nan 8.270 nan 0.000 0.459 49 T N -3.147 111.354 114.554 -0.089 0.000 3.091 49 T HA 0.025 4.413 4.350 0.062 0.000 0.277 49 T C 0.387 174.960 174.700 -0.211 0.000 0.996 49 T CA -0.307 61.691 62.100 -0.171 0.000 0.897 49 T CB 0.124 68.891 68.868 -0.169 0.000 1.109 49 T HN 0.621 nan 8.240 nan 0.000 0.534 50 D N 0.640 120.935 120.400 -0.175 0.000 2.398 50 D HA 0.167 4.844 4.640 0.062 0.000 0.210 50 D C 0.180 176.364 176.300 -0.193 0.000 1.094 50 D CA -0.257 53.644 54.000 -0.166 0.000 0.839 50 D CB -0.049 40.677 40.800 -0.123 0.000 0.963 50 D HN 0.328 nan 8.370 nan 0.000 0.506 51 V N 1.020 120.778 119.914 -0.260 0.000 2.439 51 V HA 0.573 4.731 4.120 0.062 0.000 0.282 51 V C 1.302 177.296 176.094 -0.168 0.000 1.039 51 V CA -0.687 61.427 62.300 -0.309 0.000 0.913 51 V CB 1.612 33.031 31.823 -0.673 0.000 0.983 51 V HN 0.248 nan 8.190 nan 0.000 0.460 52 G N 5.506 114.254 108.800 -0.087 0.000 3.284 52 G HA2 0.318 4.316 3.960 0.062 0.000 0.251 52 G HA3 0.318 4.316 3.960 0.062 0.000 0.251 52 G C 0.139 175.123 174.900 0.140 0.000 0.913 52 G CA -0.150 44.956 45.100 0.009 0.000 1.947 52 G HN 0.744 nan 8.290 nan 0.000 0.635 53 I N -2.458 118.172 120.570 0.101 0.000 2.797 53 I HA 0.622 4.830 4.170 0.062 0.000 0.310 53 I C 0.232 176.372 176.117 0.039 0.000 0.990 53 I CA -0.818 60.584 61.300 0.170 0.000 1.228 53 I CB 1.587 39.702 38.000 0.192 0.000 1.406 53 I HN -0.137 nan 8.210 nan 0.000 0.534 54 S N 1.775 117.477 115.700 0.002 0.000 2.562 54 S HA 0.204 4.712 4.470 0.062 0.000 0.275 54 S C 1.173 175.786 174.600 0.021 0.000 1.281 54 S CA -0.639 57.569 58.200 0.013 0.000 1.045 54 S CB 1.710 64.903 63.200 -0.011 0.000 0.962 54 S HN 0.661 nan 8.310 nan 0.000 0.503 55 V N 0.959 120.907 119.914 0.055 0.000 2.970 55 V HA 0.134 4.291 4.120 0.062 0.000 0.260 55 V C 0.619 176.742 176.094 0.049 0.000 1.100 55 V CA 0.895 63.227 62.300 0.052 0.000 1.122 55 V CB -1.061 30.816 31.823 0.089 0.000 0.721 55 V HN 0.745 nan 8.190 nan 0.000 0.483 56 S N -1.256 114.476 115.700 0.054 0.000 2.579 56 S HA 0.515 5.022 4.470 0.062 0.000 0.272 56 S C 0.382 174.989 174.600 0.012 0.000 1.141 56 S CA -0.387 57.833 58.200 0.032 0.000 0.843 56 S CB 2.059 65.280 63.200 0.036 0.000 1.122 56 S HN 0.214 nan 8.310 nan 0.000 0.468 57 R N 0.611 121.110 120.500 -0.001 0.000 2.152 57 R HA -0.002 4.375 4.340 0.062 0.000 0.232 57 R C 2.029 178.316 176.300 -0.022 0.000 1.117 57 R CA 1.687 57.774 56.100 -0.023 0.000 0.981 57 R CB -1.113 29.186 30.300 -0.002 0.000 0.870 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 G N -0.142 108.678 108.800 0.034 0.000 2.470 58 G HA2 -0.265 3.733 3.960 0.062 0.000 0.220 58 G HA3 -0.265 3.733 3.960 0.062 0.000 0.220 58 G C 1.425 176.473 174.900 0.247 0.000 1.121 58 G CA 0.659 45.832 45.100 0.122 0.000 0.766 58 G HN 0.446 nan 8.290 nan 0.000 0.553 59 A N 1.136 124.034 122.820 0.130 0.000 1.972 59 A HA 0.243 4.600 4.320 0.062 0.000 0.219 59 A C 2.776 180.192 177.584 -0.281 0.000 1.169 59 A CA 2.031 54.072 52.037 0.007 0.000 0.635 59 A CB -0.612 18.405 19.000 0.029 0.000 0.810 59 A HN 0.748 nan 8.150 nan 0.000 0.446 60 A N -0.103 122.517 122.820 -0.334 0.000 1.978 60 A HA -0.183 4.175 4.320 0.062 0.000 0.220 60 A C 2.097 179.271 177.584 -0.684 0.000 1.170 60 A CA 1.844 53.481 52.037 -0.668 0.000 0.636 60 A CB -0.377 18.024 19.000 -0.999 0.000 0.810 60 A HN 0.581 nan 8.150 nan 0.000 0.448 61 K N -1.103 119.069 120.400 -0.379 0.000 2.025 61 K HA -0.055 4.302 4.320 0.062 0.000 0.207 61 K C 1.805 178.202 176.600 -0.339 0.000 1.049 61 K CA 1.377 57.535 56.287 -0.216 0.000 0.933 61 K CB -0.293 32.193 32.500 -0.023 0.000 0.714 61 K HN 0.420 nan 8.250 nan 0.000 0.438 62 I N 1.497 121.671 120.570 -0.659 0.000 2.439 62 I HA -0.176 4.031 4.170 0.062 0.000 0.251 62 I C 2.352 178.003 176.117 -0.776 0.000 1.139 62 I CA 1.049 61.761 61.300 -0.981 0.000 1.438 62 I CB -0.141 36.871 38.000 -1.647 0.000 1.085 62 I HN 0.043 nan 8.210 nan 0.000 0.427 63 R N -0.733 119.252 120.500 -0.858 0.000 2.073 63 R HA -0.264 4.113 4.340 0.062 0.000 0.234 63 R C 2.352 178.561 176.300 -0.152 0.000 1.134 63 R CA 2.141 57.870 56.100 -0.618 0.000 0.952 63 R CB -0.772 29.262 30.300 -0.443 0.000 0.850 63 R HN 0.505 nan 8.270 nan 0.000 0.433 64 W N 1.255 122.409 121.300 -0.243 0.000 2.333 64 W HA -0.191 4.500 4.660 0.052 0.000 0.316 64 W C 1.764 178.283 176.519 -0.001 0.000 1.215 64 W CA 1.636 58.959 57.345 -0.036 0.000 1.278 64 W CB -0.416 29.110 29.460 0.109 0.000 1.154 64 W HN 0.070 nan 8.180 nan 0.000 0.486 65 L N -0.500 120.805 121.223 0.136 0.000 2.042 65 L HA -0.289 4.089 4.340 0.062 0.000 0.210 65 L C 2.606 179.455 176.870 -0.035 0.000 1.076 65 L CA 1.946 56.812 54.840 0.043 0.000 0.749 65 L CB -1.234 40.807 42.059 -0.030 0.000 0.893 65 L HN 0.117 nan 8.230 nan 0.000 0.432 66 H N 0.270 119.238 119.070 -0.169 0.000 2.299 66 H HA -0.141 4.452 4.556 0.061 0.000 0.302 66 H C 2.133 177.379 175.328 -0.137 0.000 1.078 66 H CA 1.878 57.857 56.048 -0.115 0.000 1.323 66 H CB 0.074 29.837 29.762 0.002 0.000 1.381 66 H HN 0.269 nan 8.280 nan 0.000 0.498 67 E N -0.317 119.733 120.200 -0.250 0.000 2.150 67 E HA -0.107 4.280 4.350 0.062 0.000 0.193 67 E C 1.799 178.182 176.600 -0.363 0.000 0.985 67 E CA 0.508 56.716 56.400 -0.319 0.000 0.814 67 E CB 0.224 29.818 29.700 -0.175 0.000 0.752 67 E HN 0.294 nan 8.360 nan 0.000 0.466 68 R N -0.374 119.842 120.500 -0.474 0.000 2.313 68 R HA 0.054 4.431 4.340 0.062 0.000 0.199 68 R C 1.126 177.052 176.300 -0.624 0.000 0.958 68 R CA 0.705 56.456 56.100 -0.582 0.000 1.047 68 R CB 0.116 29.881 30.300 -0.892 0.000 0.955 68 R HN 0.310 nan 8.270 nan 0.000 0.481 69 G N 0.510 109.031 108.800 -0.466 0.000 2.136 69 G HA2 -0.323 3.674 3.960 0.062 0.000 0.242 69 G HA3 -0.323 3.674 3.960 0.062 0.000 0.242 69 G C 0.440 175.083 174.900 -0.428 0.000 0.989 69 G CA 0.197 45.051 45.100 -0.411 0.000 0.682 69 G HN 0.435 nan 8.290 nan 0.000 0.522 70 Y N -0.330 119.851 120.300 -0.198 0.000 2.561 70 Y HA 0.443 5.029 4.550 0.059 0.000 0.291 70 Y C 1.672 177.488 175.900 -0.141 0.000 1.141 70 Y CA 1.105 59.119 58.100 -0.143 0.000 1.303 70 Y CB 0.178 38.572 38.460 -0.112 0.000 1.015 70 Y HN 0.698 nan 8.280 nan 0.000 0.547 71 L N -3.080 118.135 121.223 -0.014 0.000 2.892 71 L HA 0.601 4.979 4.340 0.062 0.000 0.269 71 L C -1.154 175.720 176.870 0.006 0.000 1.058 71 L CA -1.525 53.280 54.840 -0.060 0.000 0.923 71 L CB 2.006 44.004 42.059 -0.102 0.000 1.518 71 L HN -0.307 nan 8.230 nan 0.000 0.402 72 R N 0.940 121.425 120.500 -0.025 0.000 2.514 72 R HA 0.787 5.164 4.340 0.062 0.000 0.301 72 R C -1.665 174.614 176.300 -0.034 0.000 0.962 72 R CA -0.612 55.498 56.100 0.017 0.000 0.882 72 R CB 1.602 31.889 30.300 -0.021 0.000 1.143 72 R HN 0.772 nan 8.270 nan 0.000 0.452 73 I N 4.652 125.178 120.570 -0.073 0.000 2.390 73 I HA 0.308 4.515 4.170 0.062 0.000 0.283 73 I C -0.516 175.539 176.117 -0.104 0.000 1.016 73 I CA -0.455 60.755 61.300 -0.150 0.000 1.151 73 I CB 1.821 39.626 38.000 -0.324 0.000 1.293 73 I HN 0.774 nan 8.210 nan 0.000 0.458 74 T N 1.315 115.830 114.554 -0.065 0.000 2.843 74 T HA 0.812 5.199 4.350 0.062 0.000 0.302 74 T C 0.289 174.965 174.700 -0.039 0.000 1.232 74 T CA -0.169 61.902 62.100 -0.049 0.000 1.009 74 T CB 1.759 70.609 68.868 -0.030 0.000 1.254 74 T HN 0.977 nan 8.240 nan 0.000 0.504 75 G N 1.700 110.477 108.800 -0.039 0.000 2.574 75 G HA2 -0.238 3.759 3.960 0.062 0.000 0.286 75 G HA3 -0.238 3.759 3.960 0.062 0.000 0.286 75 G C -0.475 174.402 174.900 -0.038 0.000 1.212 75 G CA -0.028 45.053 45.100 -0.032 0.000 0.979 75 G HN 1.027 nan 8.290 nan 0.000 0.557 76 R N -0.132 120.352 120.500 -0.027 0.000 2.216 76 R HA 0.487 4.864 4.340 0.062 0.000 0.332 76 R C -0.326 175.963 176.300 -0.018 0.000 1.056 76 R CA -0.463 55.619 56.100 -0.030 0.000 0.901 76 R CB 1.411 31.698 30.300 -0.022 0.000 1.039 76 R HN 0.358 nan 8.270 nan 0.000 0.456 77 V N 5.701 125.594 119.914 -0.035 0.000 2.427 77 V HA 0.324 4.481 4.120 0.062 0.000 0.286 77 V C 0.150 176.231 176.094 -0.023 0.000 1.034 77 V CA -0.688 61.600 62.300 -0.021 0.000 0.893 77 V CB 1.613 33.412 31.823 -0.041 0.000 0.982 77 V HN 0.606 nan 8.190 nan 0.000 0.452 78 L N 3.798 125.032 121.223 0.019 0.000 2.307 78 L HA 0.550 4.927 4.340 0.062 0.000 0.284 78 L C -0.688 176.189 176.870 0.012 0.000 1.023 78 L CA -0.361 54.481 54.840 0.005 0.000 0.810 78 L CB 1.810 43.906 42.059 0.061 0.000 1.231 78 L HN 0.610 nan 8.230 nan 0.000 0.423 79 D N 4.776 125.159 120.400 -0.028 0.000 2.464 79 D HA 0.314 4.991 4.640 0.062 0.000 0.243 79 D C -0.740 175.540 176.300 -0.033 0.000 1.104 79 D CA -0.253 53.765 54.000 0.029 0.000 0.883 79 D CB 0.734 41.578 40.800 0.072 0.000 1.050 79 D HN 0.242 nan 8.370 nan 0.000 0.524 80 L N 2.838 124.015 121.223 -0.077 0.000 2.281 80 L HA 0.496 4.873 4.340 0.062 0.000 0.285 80 L C 1.339 178.127 176.870 -0.137 0.000 1.074 80 L CA -0.608 54.134 54.840 -0.164 0.000 0.817 80 L CB 1.318 43.174 42.059 -0.338 0.000 1.168 80 L HN 0.693 nan 8.230 nan 0.000 0.434 81 G N 2.181 110.905 108.800 -0.126 0.000 2.326 81 G HA2 -0.263 3.735 3.960 0.062 0.000 0.286 81 G HA3 -0.263 3.735 3.960 0.062 0.000 0.286 81 G C 0.783 175.603 174.900 -0.134 0.000 1.096 81 G CA 0.096 45.113 45.100 -0.138 0.000 1.003 81 G HN 0.985 nan 8.290 nan 0.000 0.503 82 C N -0.938 118.320 119.300 -0.071 0.000 2.448 82 C HA 0.479 4.977 4.460 0.062 0.000 0.280 82 C C 2.743 177.680 174.990 -0.088 0.000 1.398 82 C CA 0.776 59.766 59.018 -0.046 0.000 1.774 82 C CB -1.210 26.585 27.740 0.091 0.000 1.888 82 C HN 2.478 nan 8.230 nan 0.000 0.519 83 G N 1.536 110.279 108.800 -0.095 0.000 2.651 83 G HA2 -0.376 3.621 3.960 0.062 0.000 0.315 83 G HA3 -0.376 3.621 3.960 0.062 0.000 0.315 83 G C 1.011 175.830 174.900 -0.135 0.000 1.258 83 G CA 0.903 45.947 45.100 -0.094 0.000 1.002 83 G HN 0.567 nan 8.290 nan 0.000 0.551 84 R N 1.284 121.725 120.500 -0.098 0.000 2.120 84 R HA 0.220 4.597 4.340 0.062 0.000 0.234 84 R C 2.147 178.387 176.300 -0.100 0.000 1.123 84 R CA 1.713 57.756 56.100 -0.094 0.000 0.975 84 R CB -0.348 29.939 30.300 -0.021 0.000 0.866 84 R HN 2.031 nan 8.270 nan 0.000 0.446 85 G N -1.503 107.290 108.800 -0.012 0.000 2.148 85 G HA2 -0.165 3.832 3.960 0.062 0.000 0.157 85 G HA3 -0.165 3.832 3.960 0.062 0.000 0.157 85 G C 0.731 175.821 174.900 0.317 0.000 1.012 85 G CA -0.073 45.111 45.100 0.140 0.000 0.677 85 G HN 0.442 nan 8.290 nan 0.000 0.506 86 G N -0.035 108.920 108.800 0.259 0.000 2.469 86 G HA2 -0.152 3.845 3.960 0.062 0.000 0.219 86 G HA3 -0.152 3.845 3.960 0.062 0.000 0.219 86 G C 1.419 176.587 174.900 0.446 0.000 1.150 86 G CA 1.746 47.039 45.100 0.323 0.000 0.763 86 G HN 0.441 nan 8.290 nan 0.000 0.561 87 W N 1.000 122.358 121.300 0.097 0.000 2.476 87 W HA 0.210 4.907 4.660 0.061 0.000 0.281 87 W C 2.921 179.505 176.519 0.107 0.000 1.230 87 W CA 0.609 58.005 57.345 0.085 0.000 1.287 87 W CB -0.753 28.726 29.460 0.032 0.000 1.108 87 W HN 0.150 nan 8.180 nan 0.000 0.567 88 S N -0.852 115.026 115.700 0.296 0.000 2.355 88 S HA -0.182 4.325 4.470 0.062 0.000 0.222 88 S C 1.630 176.226 174.600 -0.007 0.000 1.031 88 S CA 1.250 59.490 58.200 0.068 0.000 0.993 88 S CB -0.689 62.501 63.200 -0.017 0.000 0.859 88 S HN 0.273 nan 8.310 nan 0.000 0.453 89 Y N -0.414 120.011 120.300 0.209 0.000 2.242 89 Y HA -0.137 4.450 4.550 0.062 0.000 0.291 89 Y C 2.292 178.253 175.900 0.102 0.000 1.137 89 Y CA 1.258 59.446 58.100 0.147 0.000 1.181 89 Y CB -0.367 38.199 38.460 0.175 0.000 0.989 89 Y HN 0.291 nan 8.280 nan 0.000 0.527 90 Y N 0.447 120.853 120.300 0.178 0.000 2.097 90 Y HA -0.334 4.251 4.550 0.058 0.000 0.282 90 Y C 2.448 178.335 175.900 -0.021 0.000 1.152 90 Y CA 1.391 59.523 58.100 0.053 0.000 1.136 90 Y CB -0.705 37.745 38.460 -0.016 0.000 0.975 90 Y HN 0.058 nan 8.280 nan 0.000 0.498 91 A N 0.508 123.332 122.820 0.007 0.000 1.908 91 A HA -0.159 4.198 4.320 0.062 0.000 0.218 91 A C 2.408 179.896 177.584 -0.161 0.000 1.181 91 A CA 2.058 54.022 52.037 -0.121 0.000 0.627 91 A CB -1.592 17.384 19.000 -0.039 0.000 0.818 91 A HN 0.634 nan 8.150 nan 0.000 0.445 92 A N -0.463 122.302 122.820 -0.092 0.000 2.024 92 A HA 0.179 4.537 4.320 0.062 0.000 0.220 92 A C 2.267 179.797 177.584 -0.089 0.000 1.164 92 A CA 1.885 53.872 52.037 -0.083 0.000 0.643 92 A CB -0.702 18.279 19.000 -0.032 0.000 0.806 92 A HN 1.108 nan 8.150 nan 0.000 0.451 93 A N -1.305 121.446 122.820 -0.116 0.000 2.208 93 A HA 0.166 4.523 4.320 0.062 0.000 0.209 93 A C 0.879 178.357 177.584 -0.177 0.000 1.161 93 A CA 0.074 52.036 52.037 -0.125 0.000 0.782 93 A CB -0.042 18.888 19.000 -0.117 0.000 0.816 93 A HN 0.471 nan 8.150 nan 0.000 0.477 94 Q N 0.277 119.938 119.800 -0.233 0.000 2.293 94 Q HA 0.234 4.611 4.340 0.062 0.000 0.251 94 Q C 0.374 176.302 176.000 -0.121 0.000 0.930 94 Q CA -0.144 55.535 55.803 -0.206 0.000 0.893 94 Q CB 0.971 29.531 28.738 -0.296 0.000 1.215 94 Q HN 0.405 nan 8.270 nan 0.000 0.425 95 K N 1.295 121.648 120.400 -0.077 0.000 2.044 95 K HA -0.177 4.181 4.320 0.062 0.000 0.210 95 K C 0.976 177.542 176.600 -0.056 0.000 1.049 95 K CA 1.333 57.586 56.287 -0.056 0.000 0.927 95 K CB 0.308 32.788 32.500 -0.034 0.000 0.713 95 K HN 0.465 nan 8.250 nan 0.000 0.443 96 E N 0.536 120.704 120.200 -0.053 0.000 2.479 96 E HA 0.037 4.425 4.350 0.062 0.000 0.193 96 E C -0.023 176.541 176.600 -0.060 0.000 1.049 96 E CA 0.105 56.476 56.400 -0.048 0.000 0.870 96 E CB 0.271 29.951 29.700 -0.033 0.000 0.944 96 E HN -0.012 nan 8.360 nan 0.000 0.492 97 V N 2.410 122.277 119.914 -0.080 0.000 2.530 97 V HA 0.045 4.203 4.120 0.062 0.000 0.282 97 V C 1.331 177.377 176.094 -0.080 0.000 1.048 97 V CA 0.105 62.353 62.300 -0.086 0.000 0.997 97 V CB 1.306 33.062 31.823 -0.111 0.000 0.987 97 V HN 0.102 nan 8.190 nan 0.000 0.477 98 M N 2.692 122.248 119.600 -0.073 0.000 2.552 98 M HA 0.189 4.707 4.480 0.062 0.000 0.264 98 M C 0.619 176.868 176.300 -0.085 0.000 1.159 98 M CA 0.652 55.909 55.300 -0.072 0.000 1.176 98 M CB 0.193 32.759 32.600 -0.056 0.000 1.327 98 M HN 0.827 nan 8.290 nan 0.000 0.481 99 S N -0.754 114.893 115.700 -0.089 0.000 2.567 99 S HA 0.680 5.187 4.470 0.062 0.000 0.270 99 S C -0.960 173.568 174.600 -0.119 0.000 1.152 99 S CA -1.001 57.134 58.200 -0.109 0.000 0.835 99 S CB 2.321 65.463 63.200 -0.096 0.000 1.115 99 S HN -0.065 nan 8.310 nan 0.000 0.459 100 V N 1.178 120.994 119.914 -0.164 0.000 2.686 100 V HA 0.747 4.904 4.120 0.062 0.000 0.306 100 V C -0.819 175.114 176.094 -0.268 0.000 1.065 100 V CA -0.601 61.582 62.300 -0.194 0.000 0.894 100 V CB 1.858 33.548 31.823 -0.221 0.000 1.004 100 V HN 1.009 nan 8.190 nan 0.000 0.424 101 K N 2.868 123.114 120.400 -0.256 0.000 2.450 101 K HA 0.733 5.090 4.320 0.062 0.000 0.257 101 K C -0.124 176.214 176.600 -0.437 0.000 0.953 101 K CA -0.088 55.975 56.287 -0.374 0.000 0.844 101 K CB 1.610 33.920 32.500 -0.316 0.000 1.103 101 K HN 0.901 nan 8.250 nan 0.000 0.429 102 G N 3.705 112.234 108.800 -0.453 0.000 2.417 102 G HA2 0.446 4.443 3.960 0.062 0.000 0.320 102 G HA3 0.446 4.443 3.960 0.062 0.000 0.320 102 G C -1.444 173.322 174.900 -0.223 0.000 1.204 102 G CA -0.404 44.577 45.100 -0.198 0.000 0.923 102 G HN 0.520 nan 8.290 nan 0.000 0.466 103 Y N 0.768 121.090 120.300 0.036 0.000 2.393 103 Y HA 0.708 5.296 4.550 0.063 0.000 0.341 103 Y C 0.692 176.567 175.900 -0.042 0.000 0.988 103 Y CA -0.595 57.509 58.100 0.007 0.000 1.078 103 Y CB 3.111 41.548 38.460 -0.037 0.000 1.203 103 Y HN 0.579 nan 8.280 nan 0.000 0.453 104 T N 2.271 116.903 114.554 0.130 0.000 2.802 104 T HA 0.332 4.720 4.350 0.062 0.000 0.311 104 T C 0.414 175.099 174.700 -0.025 0.000 1.405 104 T CA -0.534 61.568 62.100 0.003 0.000 1.016 104 T CB 1.030 69.881 68.868 -0.028 0.000 1.352 104 T HN 0.655 nan 8.240 nan 0.000 0.498 105 L N 2.028 123.191 121.223 -0.099 0.000 1.988 105 L HA 0.207 4.584 4.340 0.062 0.000 0.207 105 L C 2.209 179.040 176.870 -0.064 0.000 1.071 105 L CA 1.237 55.995 54.840 -0.136 0.000 0.744 105 L CB -0.699 41.160 42.059 -0.333 0.000 0.893 105 L HN 1.066 nan 8.230 nan 0.000 0.433 106 G N 0.675 109.460 108.800 -0.024 0.000 2.225 106 G HA2 -0.321 3.677 3.960 0.062 0.000 0.267 106 G HA3 -0.321 3.677 3.960 0.062 0.000 0.267 106 G C -0.132 174.784 174.900 0.026 0.000 1.024 106 G CA 0.721 45.828 45.100 0.013 0.000 0.784 106 G HN 0.326 nan 8.290 nan 0.000 0.507 107 I N -1.596 118.995 120.570 0.035 0.000 2.969 107 I HA 0.506 4.713 4.170 0.062 0.000 0.307 107 I C 0.230 176.413 176.117 0.111 0.000 1.149 107 I CA -0.867 60.458 61.300 0.041 0.000 1.008 107 I CB 1.431 39.433 38.000 0.004 0.000 1.232 107 I HN 0.310 nan 8.210 nan 0.000 0.435 108 E N 4.302 124.555 120.200 0.088 0.000 2.297 108 E HA -0.245 4.142 4.350 0.062 0.000 0.228 108 E C 0.630 177.306 176.600 0.128 0.000 1.213 108 E CA 0.691 57.154 56.400 0.104 0.000 0.712 108 E CB -1.549 28.216 29.700 0.109 0.000 1.202 108 E HN 1.159 nan 8.360 nan 0.000 0.376 109 G N -0.611 108.232 108.800 0.071 0.000 2.217 109 G HA2 -0.318 3.679 3.960 0.062 0.000 0.246 109 G HA3 -0.318 3.679 3.960 0.062 0.000 0.246 109 G C 0.115 174.980 174.900 -0.059 0.000 0.990 109 G CA 0.282 45.377 45.100 -0.008 0.000 0.627 109 G HN 0.541 nan 8.290 nan 0.000 0.522 110 H N 1.379 120.439 119.070 -0.018 0.000 2.629 110 H HA 0.300 4.893 4.556 0.062 0.000 0.357 110 H C 0.215 175.522 175.328 -0.035 0.000 1.121 110 H CA -0.211 55.820 56.048 -0.028 0.000 1.406 110 H CB 0.785 30.526 29.762 -0.033 0.000 1.456 110 H HN 0.226 nan 8.280 nan 0.000 0.579 111 E N 2.484 122.715 120.200 0.052 0.000 2.414 111 E HA 0.018 4.405 4.350 0.062 0.000 0.263 111 E C -0.085 176.505 176.600 -0.015 0.000 1.000 111 E CA 0.268 56.668 56.400 0.000 0.000 0.914 111 E CB 0.796 30.481 29.700 -0.025 0.000 0.948 111 E HN 0.433 nan 8.360 nan 0.000 0.444 112 K N 3.439 123.818 120.400 -0.036 0.000 2.118 112 K HA 0.334 4.692 4.320 0.062 0.000 0.267 112 K C -2.328 174.187 176.600 -0.141 0.000 0.991 112 K CA -1.832 54.414 56.287 -0.068 0.000 0.916 112 K CB 0.573 33.048 32.500 -0.042 0.000 1.041 112 K HN 0.161 nan 8.250 nan 0.000 0.455 113 P HA -0.008 nan 4.420 nan 0.000 0.265 113 P C -0.729 176.411 177.300 -0.267 0.000 1.193 113 P CA 0.414 63.204 63.100 -0.517 0.000 0.765 113 P CB 0.372 31.470 31.700 -1.004 0.000 0.823 114 I N 2.626 123.102 120.570 -0.156 0.000 2.336 114 I HA 0.198 4.405 4.170 0.062 0.000 0.292 114 I C 0.814 177.033 176.117 0.170 0.000 0.991 114 I CA -0.890 60.423 61.300 0.022 0.000 1.227 114 I CB 0.803 38.820 38.000 0.029 0.000 1.366 114 I HN 0.433 nan 8.210 nan 0.000 0.466 115 H N 6.838 125.956 119.070 0.080 0.000 2.929 115 H HA 0.384 4.979 4.556 0.064 0.000 0.317 115 H C -0.743 174.580 175.328 -0.010 0.000 1.031 115 H CA 0.398 56.519 56.048 0.122 0.000 1.466 115 H CB 0.656 30.441 29.762 0.038 0.000 1.482 115 H HN 0.492 nan 8.280 nan 0.000 0.561 116 M N 2.918 122.181 119.600 -0.561 0.000 2.622 116 M HA 0.259 4.776 4.480 0.062 0.000 0.276 116 M C -1.176 174.660 176.300 -0.772 0.000 1.265 116 M CA -0.246 54.600 55.300 -0.757 0.000 0.850 116 M CB 2.382 34.472 32.600 -0.849 0.000 1.720 116 M HN 0.778 nan 8.290 nan 0.000 0.465 117 Q N 0.741 120.162 119.800 -0.631 0.000 2.182 117 Q HA 0.269 4.646 4.340 0.062 0.000 0.305 117 Q C -0.526 175.422 176.000 -0.086 0.000 0.880 117 Q CA -0.321 55.108 55.803 -0.624 0.000 1.131 117 Q CB 0.419 28.665 28.738 -0.820 0.000 1.237 117 Q HN 0.880 nan 8.270 nan 0.000 0.447 118 T N -1.800 112.711 114.554 -0.071 0.000 2.802 118 T HA 0.211 4.599 4.350 0.062 0.000 0.305 118 T C 0.355 175.192 174.700 0.229 0.000 1.053 118 T CA -0.809 61.323 62.100 0.052 0.000 1.058 118 T CB 0.928 69.784 68.868 -0.019 0.000 0.988 118 T HN 0.163 nan 8.240 nan 0.000 0.539 119 L N 2.080 123.387 121.223 0.139 0.000 2.640 119 L HA 0.344 4.721 4.340 0.062 0.000 0.280 119 L C 1.410 178.325 176.870 0.074 0.000 1.229 119 L CA 2.021 56.918 54.840 0.095 0.000 0.919 119 L CB -0.800 41.276 42.059 0.028 0.000 1.168 119 L HN 1.214 nan 8.230 nan 0.000 0.496 120 G N 4.293 113.081 108.800 -0.020 0.000 2.136 120 G HA2 -0.298 3.699 3.960 0.062 0.000 0.242 120 G HA3 -0.298 3.699 3.960 0.062 0.000 0.242 120 G C 0.737 175.601 174.900 -0.059 0.000 0.989 120 G CA 0.574 45.612 45.100 -0.103 0.000 0.682 120 G HN 1.056 nan 8.290 nan 0.000 0.522 121 W N 1.383 122.726 121.300 0.072 0.000 2.364 121 W HA -0.217 4.479 4.660 0.060 0.000 0.281 121 W C 1.518 178.070 176.519 0.055 0.000 1.219 121 W CA 1.267 58.697 57.345 0.142 0.000 1.220 121 W CB -1.043 28.509 29.460 0.153 0.000 1.127 121 W HN 0.645 nan 8.180 nan 0.000 0.556 122 N N 2.449 120.699 118.700 -0.749 0.000 2.512 122 N HA -0.136 4.642 4.740 0.062 0.000 0.183 122 N C 1.764 177.088 175.510 -0.309 0.000 1.073 122 N CA 1.597 54.218 53.050 -0.715 0.000 0.911 122 N CB -0.777 37.075 38.487 -1.057 0.000 0.964 122 N HN 0.447 nan 8.380 nan 0.000 0.447 123 I N -2.846 117.578 120.570 -0.243 0.000 3.928 123 I HA 0.332 4.539 4.170 0.062 0.000 0.335 123 I C -0.626 175.379 176.117 -0.186 0.000 1.325 123 I CA -0.558 60.633 61.300 -0.183 0.000 1.107 123 I CB 0.269 38.169 38.000 -0.166 0.000 1.014 123 I HN -0.149 nan 8.210 nan 0.000 0.400 124 V N 2.443 122.236 119.914 -0.202 0.000 2.439 124 V HA 0.377 4.534 4.120 0.062 0.000 0.282 124 V C -0.006 175.867 176.094 -0.368 0.000 1.039 124 V CA -0.416 61.661 62.300 -0.371 0.000 0.913 124 V CB 1.314 32.811 31.823 -0.545 0.000 0.983 124 V HN 0.245 nan 8.190 nan 0.000 0.460 125 K N 4.484 124.625 120.400 -0.432 0.000 2.413 125 K HA 0.576 4.933 4.320 0.062 0.000 0.257 125 K C -1.506 174.841 176.600 -0.422 0.000 0.946 125 K CA -0.448 55.651 56.287 -0.313 0.000 0.823 125 K CB 1.920 34.321 32.500 -0.166 0.000 1.109 125 K HN 0.406 nan 8.250 nan 0.000 0.427 126 F N 1.898 121.799 119.950 -0.082 0.000 2.422 126 F HA 0.406 4.970 4.527 0.061 0.000 0.333 126 F C 0.335 176.111 175.800 -0.040 0.000 1.095 126 F CA -0.617 57.325 58.000 -0.096 0.000 1.038 126 F CB 1.397 40.372 39.000 -0.041 0.000 1.156 126 F HN 0.112 nan 8.300 nan 0.000 0.483 127 K N 2.827 123.344 120.400 0.195 0.000 2.502 127 K HA 0.256 4.614 4.320 0.062 0.000 0.254 127 K C -1.015 175.715 176.600 0.217 0.000 0.947 127 K CA -0.936 55.489 56.287 0.229 0.000 0.834 127 K CB 1.723 34.435 32.500 0.353 0.000 1.112 127 K HN 0.629 nan 8.250 nan 0.000 0.427 128 D N 2.156 122.637 120.400 0.134 0.000 2.478 128 D HA 0.136 4.813 4.640 0.062 0.000 0.274 128 D C -0.093 176.249 176.300 0.070 0.000 1.234 128 D CA -0.339 53.708 54.000 0.079 0.000 1.069 128 D CB 0.485 41.305 40.800 0.033 0.000 1.113 128 D HN 0.228 nan 8.370 nan 0.000 0.571 129 K N -1.503 118.914 120.400 0.027 0.000 3.035 129 K HA -0.119 4.239 4.320 0.062 0.000 0.262 129 K C -0.739 175.866 176.600 0.009 0.000 1.024 129 K CA 0.458 56.751 56.287 0.010 0.000 0.748 129 K CB -2.628 29.883 32.500 0.019 0.000 1.247 129 K HN 0.411 nan 8.250 nan 0.000 0.482 130 S N 1.338 117.044 115.700 0.009 0.000 2.640 130 S HA 0.229 4.736 4.470 0.062 0.000 0.320 130 S C -0.177 174.386 174.600 -0.062 0.000 1.097 130 S CA -0.865 57.332 58.200 -0.006 0.000 1.092 130 S CB 1.321 64.564 63.200 0.073 0.000 0.988 130 S HN 0.248 nan 8.310 nan 0.000 0.470 131 N N 3.051 121.709 118.700 -0.071 0.000 2.437 131 N HA 0.096 4.873 4.740 0.062 0.000 0.243 131 N C 1.128 176.599 175.510 -0.063 0.000 1.041 131 N CA -0.493 52.492 53.050 -0.108 0.000 0.940 131 N CB 1.259 39.713 38.487 -0.056 0.000 1.133 131 N HN 0.465 nan 8.380 nan 0.000 0.506 132 V N 2.420 122.242 119.914 -0.154 0.000 2.913 132 V HA -0.016 4.141 4.120 0.062 0.000 0.260 132 V C 1.541 177.827 176.094 0.319 0.000 1.098 132 V CA 1.151 63.469 62.300 0.029 0.000 1.121 132 V CB -1.190 30.498 31.823 -0.224 0.000 0.714 132 V HN 0.504 nan 8.190 nan 0.000 0.487 133 F N 2.125 122.168 119.950 0.155 0.000 2.456 133 F HA -0.033 4.532 4.527 0.062 0.000 0.298 133 F C 2.520 178.389 175.800 0.115 0.000 1.104 133 F CA 1.090 59.177 58.000 0.145 0.000 1.435 133 F CB -0.031 39.015 39.000 0.076 0.000 1.078 133 F HN 0.440 nan 8.300 nan 0.000 0.546 134 T N -3.157 111.547 114.554 0.250 0.000 2.955 134 T HA 0.185 4.573 4.350 0.062 0.000 0.251 134 T C 0.716 175.455 174.700 0.065 0.000 1.002 134 T CA -0.413 61.766 62.100 0.131 0.000 0.970 134 T CB -0.220 68.703 68.868 0.093 0.000 1.091 134 T HN 0.099 nan 8.240 nan 0.000 0.495 135 M N 1.468 121.111 119.600 0.073 0.000 2.226 135 M HA 0.517 5.034 4.480 0.062 0.000 0.324 135 M C -2.702 173.537 176.300 -0.102 0.000 1.112 135 M CA -1.719 53.578 55.300 -0.004 0.000 1.176 135 M CB -0.390 32.199 32.600 -0.019 0.000 1.430 135 M HN -0.247 nan 8.290 nan 0.000 0.462 136 P HA 0.155 nan 4.420 nan 0.000 0.271 136 P C -0.447 176.496 177.300 -0.594 0.000 1.218 136 P CA -0.209 62.722 63.100 -0.283 0.000 0.780 136 P CB 0.547 32.142 31.700 -0.175 0.000 0.901 137 T N -1.024 113.068 114.554 -0.771 0.000 2.770 137 T HA 0.562 4.949 4.350 0.062 0.000 0.281 137 T C -0.162 174.229 174.700 -0.515 0.000 0.981 137 T CA -0.580 60.784 62.100 -1.227 0.000 0.955 137 T CB 0.719 69.088 68.868 -0.832 0.000 1.060 137 T HN 0.641 nan 8.240 nan 0.000 0.531 138 E N -0.938 119.072 120.200 -0.316 0.000 2.407 138 E HA 0.505 4.892 4.350 0.062 0.000 0.279 138 E C -3.357 172.955 176.600 -0.480 0.000 1.012 138 E CA -2.444 53.846 56.400 -0.183 0.000 0.800 138 E CB 0.921 30.637 29.700 0.026 0.000 1.276 138 E HN 0.349 nan 8.360 nan 0.000 0.452 139 P HA 0.154 nan 4.420 nan 0.000 0.272 139 P C -0.952 176.238 177.300 -0.183 0.000 1.223 139 P CA -0.126 62.606 63.100 -0.612 0.000 0.784 139 P CB 0.824 32.363 31.700 -0.268 0.000 0.923 140 S N -0.472 115.178 115.700 -0.082 0.000 2.537 140 S HA 0.352 4.859 4.470 0.062 0.000 0.271 140 S C -0.101 174.523 174.600 0.040 0.000 1.148 140 S CA -0.694 57.516 58.200 0.017 0.000 0.868 140 S CB 1.398 64.645 63.200 0.079 0.000 1.115 140 S HN 0.287 nan 8.310 nan 0.000 0.461 141 D N 1.269 121.689 120.400 0.035 0.000 2.271 141 D HA 0.121 4.798 4.640 0.062 0.000 0.206 141 D C -0.096 176.239 176.300 0.059 0.000 0.967 141 D CA 1.063 55.088 54.000 0.041 0.000 0.867 141 D CB 0.301 41.111 40.800 0.017 0.000 0.960 141 D HN 0.624 nan 8.370 nan 0.000 0.509 142 T N 1.452 116.041 114.554 0.059 0.000 2.890 142 T HA 0.372 4.759 4.350 0.062 0.000 0.295 142 T C -0.820 173.951 174.700 0.119 0.000 0.993 142 T CA -0.577 61.569 62.100 0.077 0.000 0.979 142 T CB 2.137 71.017 68.868 0.021 0.000 0.967 142 T HN -0.142 nan 8.240 nan 0.000 0.441 143 L N 5.414 126.760 121.223 0.205 0.000 2.294 143 L HA 0.632 5.010 4.340 0.062 0.000 0.283 143 L C -1.285 175.748 176.870 0.272 0.000 1.015 143 L CA -0.556 54.430 54.840 0.243 0.000 0.831 143 L CB 0.335 42.592 42.059 0.329 0.000 1.217 143 L HN 0.584 nan 8.230 nan 0.000 0.420 144 L N 4.938 126.295 121.223 0.222 0.000 2.325 144 L HA 0.660 5.038 4.340 0.062 0.000 0.278 144 L C -0.631 176.388 176.870 0.250 0.000 1.023 144 L CA -0.656 54.373 54.840 0.315 0.000 0.811 144 L CB 1.872 44.178 42.059 0.412 0.000 1.249 144 L HN 0.701 nan 8.230 nan 0.000 0.431 145 C N 1.804 121.276 119.300 0.287 0.000 2.789 145 C HA 0.287 4.784 4.460 0.062 0.000 0.367 145 C C -0.219 174.804 174.990 0.055 0.000 1.062 145 C CA -0.602 58.479 59.018 0.105 0.000 1.297 145 C CB 0.740 28.539 27.740 0.098 0.000 1.794 145 C HN 0.883 nan 8.230 nan 0.000 0.474 146 D N 4.646 124.924 120.400 -0.202 0.000 2.895 146 D HA 0.352 5.030 4.640 0.062 0.000 0.258 146 D C 0.164 176.355 176.300 -0.182 0.000 1.311 146 D CA 0.082 53.876 54.000 -0.343 0.000 0.843 146 D CB -0.178 39.931 40.800 -1.153 0.000 1.055 146 D HN 0.683 nan 8.370 nan 0.000 0.486 147 I N -0.155 120.371 120.570 -0.073 0.000 2.392 147 I HA 0.598 4.805 4.170 0.062 0.000 0.295 147 I C 0.607 176.735 176.117 0.019 0.000 0.985 147 I CA -0.566 60.718 61.300 -0.026 0.000 1.221 147 I CB 2.130 40.129 38.000 -0.002 0.000 1.366 147 I HN 0.134 nan 8.210 nan 0.000 0.467 148 G N 4.857 113.675 108.800 0.030 0.000 2.509 148 G HA2 0.007 4.004 3.960 0.062 0.000 0.216 148 G HA3 0.007 4.004 3.960 0.062 0.000 0.216 148 G C -1.101 173.825 174.900 0.043 0.000 3.092 148 G CA -0.774 44.349 45.100 0.039 0.000 0.700 148 G HN 0.644 nan 8.290 nan 0.000 0.451 149 E N 1.965 122.202 120.200 0.062 0.000 2.223 149 E HA 0.473 4.860 4.350 0.062 0.000 0.282 149 E C 0.660 177.297 176.600 0.062 0.000 1.046 149 E CA -0.385 56.050 56.400 0.058 0.000 0.857 149 E CB 0.587 30.328 29.700 0.069 0.000 1.055 149 E HN 0.310 nan 8.360 nan 0.000 0.409 150 S N 2.430 118.171 115.700 0.068 0.000 2.563 150 S HA 0.113 4.620 4.470 0.062 0.000 0.284 150 S C -0.221 174.421 174.600 0.069 0.000 1.331 150 S CA -0.135 58.118 58.200 0.088 0.000 1.047 150 S CB 1.098 64.363 63.200 0.109 0.000 0.859 150 S HN 0.494 nan 8.310 nan 0.000 0.514 151 S N 0.332 116.079 115.700 0.077 0.000 2.536 151 S HA 0.378 4.886 4.470 0.062 0.000 0.271 151 S C 0.826 175.461 174.600 0.059 0.000 1.134 151 S CA -0.338 57.894 58.200 0.054 0.000 0.897 151 S CB 1.291 64.519 63.200 0.046 0.000 1.094 151 S HN 0.707 nan 8.310 nan 0.000 0.473 152 S N 2.755 118.470 115.700 0.026 0.000 2.481 152 S HA 0.018 4.525 4.470 0.062 0.000 0.231 152 S C 0.618 175.232 174.600 0.023 0.000 0.996 152 S CA 0.322 58.527 58.200 0.008 0.000 0.942 152 S CB -0.492 62.688 63.200 -0.033 0.000 0.768 152 S HN 0.636 nan 8.310 nan 0.000 0.520 153 N N 3.251 121.972 118.700 0.034 0.000 2.406 153 N HA 0.259 5.036 4.740 0.062 0.000 0.251 153 N C -1.699 173.856 175.510 0.076 0.000 1.069 153 N CA -2.262 50.814 53.050 0.044 0.000 0.947 153 N CB 1.474 39.978 38.487 0.028 0.000 1.111 153 N HN 0.058 nan 8.380 nan 0.000 0.497 154 P HA -0.137 nan 4.420 nan 0.000 0.218 154 P C 1.423 178.804 177.300 0.135 0.000 1.149 154 P CA 0.525 63.739 63.100 0.190 0.000 0.817 154 P CB 0.556 32.413 31.700 0.263 0.000 0.785 155 L N -0.648 120.627 121.223 0.088 0.000 2.141 155 L HA -0.081 4.296 4.340 0.062 0.000 0.209 155 L C 2.714 179.559 176.870 -0.042 0.000 1.094 155 L CA 1.297 56.138 54.840 0.002 0.000 0.763 155 L CB -1.719 40.352 42.059 0.020 0.000 0.908 155 L HN -0.154 nan 8.230 nan 0.000 0.437 156 V N -0.670 119.242 119.914 -0.004 0.000 2.358 156 V HA -0.235 3.923 4.120 0.062 0.000 0.246 156 V C 2.411 178.497 176.094 -0.014 0.000 1.047 156 V CA 1.364 63.659 62.300 -0.007 0.000 1.035 156 V CB -0.436 31.395 31.823 0.014 0.000 0.658 156 V HN 0.465 nan 8.190 nan 0.000 0.452 157 E N -0.024 120.179 120.200 0.005 0.000 2.077 157 E HA -0.252 4.135 4.350 0.062 0.000 0.193 157 E C 2.427 178.980 176.600 -0.077 0.000 0.989 157 E CA 1.190 57.589 56.400 -0.001 0.000 0.800 157 E CB -0.223 29.511 29.700 0.056 0.000 0.746 157 E HN 0.454 nan 8.360 nan 0.000 0.452 158 R N 1.095 121.508 120.500 -0.145 0.000 2.080 158 R HA -0.189 4.189 4.340 0.062 0.000 0.236 158 R C 1.602 177.780 176.300 -0.203 0.000 1.137 158 R CA 2.028 57.962 56.100 -0.278 0.000 0.943 158 R CB -0.099 29.825 30.300 -0.626 0.000 0.846 158 R HN 0.061 nan 8.270 nan 0.000 0.431 159 D N 0.022 120.326 120.400 -0.159 0.000 2.104 159 D HA -0.149 4.528 4.640 0.062 0.000 0.194 159 D C 2.133 178.373 176.300 -0.101 0.000 0.994 159 D CA 1.284 55.212 54.000 -0.121 0.000 0.830 159 D CB -0.222 40.525 40.800 -0.088 0.000 0.959 159 D HN 0.292 nan 8.370 nan 0.000 0.452 160 R N -0.008 120.453 120.500 -0.064 0.000 2.096 160 R HA -0.056 4.321 4.340 0.062 0.000 0.235 160 R C 2.299 178.578 176.300 -0.036 0.000 1.127 160 R CA 1.435 57.519 56.100 -0.027 0.000 0.968 160 R CB -0.444 29.870 30.300 0.024 0.000 0.861 160 R HN 0.158 nan 8.270 nan 0.000 0.440 161 T N 1.028 115.545 114.554 -0.060 0.000 2.746 161 T HA -0.099 4.288 4.350 0.062 0.000 0.267 161 T C 1.856 176.515 174.700 -0.069 0.000 1.039 161 T CA 1.087 63.149 62.100 -0.064 0.000 1.142 161 T CB -0.022 68.784 68.868 -0.104 0.000 0.866 161 T HN 0.078 nan 8.240 nan 0.000 0.444 162 M N 1.023 120.564 119.600 -0.098 0.000 2.117 162 M HA -0.005 4.512 4.480 0.062 0.000 0.262 162 M C 2.295 178.533 176.300 -0.103 0.000 1.065 162 M CA 1.417 56.661 55.300 -0.093 0.000 1.114 162 M CB -0.954 31.581 32.600 -0.109 0.000 1.361 162 M HN 0.096 nan 8.290 nan 0.000 0.408 163 K N 0.551 120.850 120.400 -0.169 0.000 2.057 163 K HA -0.072 4.285 4.320 0.062 0.000 0.207 163 K C 1.792 178.218 176.600 -0.290 0.000 1.049 163 K CA 1.206 57.297 56.287 -0.327 0.000 0.931 163 K CB -0.454 31.730 32.500 -0.528 0.000 0.714 163 K HN 0.125 nan 8.250 nan 0.000 0.440 164 V N 0.886 120.748 119.914 -0.087 0.000 2.358 164 V HA -0.208 3.950 4.120 0.062 0.000 0.246 164 V C 2.246 178.440 176.094 0.167 0.000 1.047 164 V CA 1.714 64.096 62.300 0.137 0.000 1.035 164 V CB -0.374 31.544 31.823 0.158 0.000 0.658 164 V HN 0.286 nan 8.190 nan 0.000 0.452 165 L N -0.511 120.773 121.223 0.102 0.000 2.093 165 L HA -0.175 4.202 4.340 0.062 0.000 0.208 165 L C 2.529 179.527 176.870 0.214 0.000 1.085 165 L CA 1.594 56.536 54.840 0.170 0.000 0.755 165 L CB -0.600 41.501 42.059 0.069 0.000 0.904 165 L HN 0.370 nan 8.230 nan 0.000 0.435 166 E N 0.108 120.366 120.200 0.097 0.000 2.077 166 E HA -0.240 4.147 4.350 0.062 0.000 0.193 166 E C 1.872 178.551 176.600 0.132 0.000 0.989 166 E CA 1.409 57.855 56.400 0.076 0.000 0.800 166 E CB -0.090 29.604 29.700 -0.009 0.000 0.746 166 E HN 0.365 nan 8.360 nan 0.000 0.452 167 N N 0.105 118.904 118.700 0.165 0.000 2.188 167 N HA -0.181 4.597 4.740 0.062 0.000 0.184 167 N C 1.527 177.292 175.510 0.425 0.000 1.018 167 N CA 0.759 54.004 53.050 0.325 0.000 0.858 167 N CB -0.159 38.609 38.487 0.467 0.000 0.989 167 N HN 0.105 nan 8.380 nan 0.000 0.426 168 F N 1.586 121.672 119.950 0.226 0.000 2.095 168 F HA -0.118 4.447 4.527 0.063 0.000 0.298 168 F C 2.242 178.154 175.800 0.186 0.000 1.104 168 F CA 1.762 59.876 58.000 0.190 0.000 1.232 168 F CB -0.694 38.388 39.000 0.137 0.000 0.987 168 F HN 0.163 nan 8.300 nan 0.000 0.475 169 E N 0.044 120.202 120.200 -0.070 0.000 2.110 169 E HA -0.267 4.120 4.350 0.062 0.000 0.193 169 E C 2.507 179.066 176.600 -0.068 0.000 0.988 169 E CA 1.012 57.330 56.400 -0.137 0.000 0.804 169 E CB -0.245 29.515 29.700 0.100 0.000 0.745 169 E HN 0.435 nan 8.360 nan 0.000 0.458 170 R N -0.654 119.872 120.500 0.044 0.000 2.081 170 R HA -0.166 4.211 4.340 0.062 0.000 0.235 170 R C 1.688 177.995 176.300 0.012 0.000 1.131 170 R CA 1.857 57.975 56.100 0.029 0.000 0.960 170 R CB -0.213 30.135 30.300 0.079 0.000 0.856 170 R HN 0.246 nan 8.270 nan 0.000 0.436 171 W N 1.036 122.319 121.300 -0.027 0.000 2.523 171 W HA 0.124 4.822 4.660 0.064 0.000 0.278 171 W C 0.629 177.185 176.519 0.061 0.000 1.236 171 W CA 0.154 57.532 57.345 0.055 0.000 1.306 171 W CB 0.178 29.693 29.460 0.091 0.000 1.101 171 W HN -0.124 nan 8.180 nan 0.000 0.577 172 K N 1.426 121.818 120.400 -0.015 0.000 2.436 172 K HA -0.025 4.332 4.320 0.062 0.000 0.282 172 K C -0.688 175.887 176.600 -0.041 0.000 1.044 172 K CA 0.258 56.423 56.287 -0.203 0.000 1.028 172 K CB 0.140 32.115 32.500 -0.876 0.000 0.919 172 K HN -0.050 nan 8.250 nan 0.000 0.474 173 H N 0.665 119.680 119.070 -0.093 0.000 2.570 173 H HA 0.053 4.646 4.556 0.062 0.000 0.342 173 H C 1.463 176.771 175.328 -0.033 0.000 1.245 173 H CA -0.399 55.624 56.048 -0.042 0.000 1.318 173 H CB 1.346 31.108 29.762 -0.000 0.000 1.694 173 H HN 0.341 nan 8.280 nan 0.000 0.592 174 V N -0.454 119.522 119.914 0.103 0.000 2.490 174 V HA -0.219 3.938 4.120 0.062 0.000 0.250 174 V C 1.476 177.627 176.094 0.095 0.000 1.061 174 V CA 1.948 64.300 62.300 0.086 0.000 1.064 174 V CB -0.524 31.341 31.823 0.070 0.000 0.670 174 V HN 0.825 nan 8.190 nan 0.000 0.461 175 N N 0.340 119.105 118.700 0.109 0.000 2.398 175 N HA -0.051 4.727 4.740 0.062 0.000 0.188 175 N C 0.553 176.115 175.510 0.085 0.000 1.122 175 N CA 0.759 53.860 53.050 0.085 0.000 0.866 175 N CB -0.574 37.955 38.487 0.069 0.000 0.970 175 N HN 0.533 nan 8.380 nan 0.000 0.462 176 T N 1.660 116.273 114.554 0.098 0.000 3.455 176 T HA 0.138 4.525 4.350 0.062 0.000 0.286 176 T C 0.709 175.502 174.700 0.154 0.000 1.157 176 T CA -0.182 61.987 62.100 0.114 0.000 1.090 176 T CB 0.316 69.244 68.868 0.100 0.000 1.112 176 T HN 0.264 nan 8.240 nan 0.000 0.779 177 E N 1.738 122.014 120.200 0.126 0.000 2.371 177 E HA 0.029 4.416 4.350 0.062 0.000 0.194 177 E C 0.440 177.080 176.600 0.068 0.000 1.012 177 E CA 0.319 56.790 56.400 0.118 0.000 0.860 177 E CB 0.315 30.054 29.700 0.066 0.000 0.811 177 E HN 0.464 nan 8.360 nan 0.000 0.502 178 N N 0.565 119.307 118.700 0.070 0.000 2.284 178 N HA 0.390 5.167 4.740 0.062 0.000 0.300 178 N C -0.893 174.669 175.510 0.087 0.000 1.047 178 N CA -0.352 52.660 53.050 -0.063 0.000 0.821 178 N CB 1.616 40.075 38.487 -0.047 0.000 1.337 178 N HN -0.056 nan 8.380 nan 0.000 0.482 179 F N -1.393 118.564 119.950 0.011 0.000 2.693 179 F HA 0.657 5.221 4.527 0.063 0.000 0.309 179 F C -1.141 174.623 175.800 -0.059 0.000 1.129 179 F CA -1.135 56.878 58.000 0.023 0.000 0.948 179 F CB 1.315 40.391 39.000 0.128 0.000 1.315 179 F HN 0.421 nan 8.300 nan 0.000 0.447 180 C N 3.032 122.483 119.300 0.252 0.000 2.727 180 C HA 0.806 5.304 4.460 0.062 0.000 0.369 180 C C -1.714 173.465 174.990 0.315 0.000 1.067 180 C CA -0.343 58.803 59.018 0.212 0.000 1.273 180 C CB 0.435 28.232 27.740 0.096 0.000 1.778 180 C HN 0.866 nan 8.230 nan 0.000 0.467 181 V N 6.120 126.182 119.914 0.247 0.000 2.531 181 V HA 0.449 4.607 4.120 0.062 0.000 0.301 181 V C 0.097 176.296 176.094 0.176 0.000 1.034 181 V CA -0.687 61.705 62.300 0.153 0.000 0.865 181 V CB 1.805 33.517 31.823 -0.185 0.000 0.995 181 V HN 0.845 nan 8.190 nan 0.000 0.424 182 K N 3.168 123.625 120.400 0.096 0.000 2.451 182 K HA 0.290 4.647 4.320 0.062 0.000 0.280 182 K C -0.797 175.676 176.600 -0.212 0.000 1.020 182 K CA -0.045 56.044 56.287 -0.330 0.000 1.008 182 K CB 0.729 33.104 32.500 -0.208 0.000 0.917 182 K HN 0.518 nan 8.250 nan 0.000 0.478 183 V N 7.730 127.473 119.914 -0.285 0.000 2.257 183 V HA 0.022 4.179 4.120 0.062 0.000 0.269 183 V C 0.984 176.988 176.094 -0.149 0.000 1.040 183 V CA -0.530 61.680 62.300 -0.150 0.000 0.813 183 V CB 0.704 32.471 31.823 -0.094 0.000 1.065 183 V HN 0.841 nan 8.190 nan 0.000 0.457 184 L N 4.920 126.079 121.223 -0.107 0.000 1.989 184 L HA 0.063 4.440 4.340 0.062 0.000 0.211 184 L C 1.420 178.271 176.870 -0.032 0.000 1.071 184 L CA 2.465 57.272 54.840 -0.054 0.000 0.749 184 L CB 0.017 42.067 42.059 -0.016 0.000 0.890 184 L HN 0.652 nan 8.230 nan 0.000 0.431 185 A N -0.827 121.919 122.820 -0.125 0.000 2.978 185 A HA 0.536 4.894 4.320 0.062 0.000 0.341 185 A C -1.954 175.346 177.584 -0.473 0.000 1.105 185 A CA -0.857 50.990 52.037 -0.316 0.000 0.819 185 A CB -0.007 18.784 19.000 -0.347 0.000 1.080 185 A HN 0.287 nan 8.150 nan 0.000 0.476 186 P HA -0.146 nan 4.420 nan 0.000 0.229 186 P C 0.946 178.112 177.300 -0.223 0.000 1.160 186 P CA 1.066 64.038 63.100 -0.213 0.000 0.777 186 P CB -0.224 31.429 31.700 -0.079 0.000 0.814 187 Y N -1.461 118.696 120.300 -0.238 0.000 2.395 187 Y HA 0.115 4.702 4.550 0.061 0.000 0.293 187 Y C 1.305 177.156 175.900 -0.082 0.000 1.123 187 Y CA -0.293 57.681 58.100 -0.209 0.000 1.227 187 Y CB -2.165 36.089 38.460 -0.344 0.000 1.012 187 Y HN -0.089 nan 8.280 nan 0.000 0.552 188 H N 3.521 122.378 119.070 -0.354 0.000 3.070 188 H HA 0.036 4.630 4.556 0.062 0.000 0.313 188 H C -1.659 173.625 175.328 -0.075 0.000 0.997 188 H CA -1.107 54.852 56.048 -0.148 0.000 1.438 188 H CB 0.898 30.522 29.762 -0.231 0.000 1.455 188 H HN 0.010 nan 8.280 nan 0.000 0.575 189 P HA -0.210 nan 4.420 nan 0.000 0.216 189 P C 0.858 178.201 177.300 0.071 0.000 1.150 189 P CA 1.334 64.470 63.100 0.061 0.000 0.843 189 P CB 0.328 32.054 31.700 0.043 0.000 0.787 190 D N -1.181 119.294 120.400 0.125 0.000 2.144 190 D HA -0.094 4.583 4.640 0.062 0.000 0.199 190 D C 1.993 178.285 176.300 -0.013 0.000 0.984 190 D CA 0.961 54.982 54.000 0.035 0.000 0.834 190 D CB -0.678 40.117 40.800 -0.007 0.000 0.955 190 D HN 0.019 nan 8.370 nan 0.000 0.465 191 V N 1.578 121.480 119.914 -0.021 0.000 2.307 191 V HA -0.184 3.973 4.120 0.062 0.000 0.245 191 V C 2.529 178.588 176.094 -0.058 0.000 1.045 191 V CA 0.821 63.083 62.300 -0.064 0.000 1.024 191 V CB -0.198 31.563 31.823 -0.103 0.000 0.651 191 V HN 0.169 nan 8.190 nan 0.000 0.449 192 I N 0.600 121.149 120.570 -0.034 0.000 2.151 192 I HA -0.270 3.937 4.170 0.062 0.000 0.243 192 I C 2.658 178.758 176.117 -0.029 0.000 1.080 192 I CA 2.305 63.589 61.300 -0.026 0.000 1.339 192 I CB -1.035 36.965 38.000 -0.001 0.000 1.039 192 I HN 0.478 nan 8.210 nan 0.000 0.409 193 E N 1.765 121.953 120.200 -0.019 0.000 2.058 193 E HA -0.281 4.106 4.350 0.062 0.000 0.194 193 E C 2.091 178.668 176.600 -0.038 0.000 0.997 193 E CA 1.900 58.288 56.400 -0.020 0.000 0.801 193 E CB -0.184 29.510 29.700 -0.010 0.000 0.746 193 E HN 0.198 nan 8.360 nan 0.000 0.450 194 K N 0.168 120.540 120.400 -0.047 0.000 2.026 194 K HA -0.047 4.310 4.320 0.062 0.000 0.208 194 K C 2.151 178.696 176.600 -0.093 0.000 1.048 194 K CA 1.602 57.855 56.287 -0.056 0.000 0.929 194 K CB -0.541 31.928 32.500 -0.051 0.000 0.713 194 K HN 0.277 nan 8.250 nan 0.000 0.439 195 L N 0.500 121.645 121.223 -0.131 0.000 2.046 195 L HA -0.193 4.184 4.340 0.062 0.000 0.208 195 L C 2.321 179.089 176.870 -0.171 0.000 1.077 195 L CA 1.620 56.317 54.840 -0.238 0.000 0.747 195 L CB -0.408 41.520 42.059 -0.219 0.000 0.896 195 L HN 0.319 nan 8.230 nan 0.000 0.432 196 E N -0.503 119.648 120.200 -0.082 0.000 2.077 196 E HA -0.195 4.192 4.350 0.062 0.000 0.193 196 E C 2.399 178.976 176.600 -0.039 0.000 0.989 196 E CA 0.759 57.138 56.400 -0.035 0.000 0.800 196 E CB 0.025 29.717 29.700 -0.014 0.000 0.746 196 E HN 0.327 nan 8.360 nan 0.000 0.452 197 R N 0.523 120.989 120.500 -0.057 0.000 2.073 197 R HA -0.108 4.269 4.340 0.062 0.000 0.234 197 R C 2.513 178.747 176.300 -0.109 0.000 1.134 197 R CA 0.895 56.952 56.100 -0.071 0.000 0.952 197 R CB -0.757 29.504 30.300 -0.065 0.000 0.850 197 R HN 0.257 nan 8.270 nan 0.000 0.433 198 L N 0.780 121.950 121.223 -0.089 0.000 2.042 198 L HA -0.226 4.151 4.340 0.062 0.000 0.210 198 L C 2.872 179.774 176.870 0.054 0.000 1.076 198 L CA 1.526 56.345 54.840 -0.035 0.000 0.749 198 L CB -0.538 41.571 42.059 0.083 0.000 0.893 198 L HN 0.289 nan 8.230 nan 0.000 0.432 199 Q N 0.352 120.202 119.800 0.084 0.000 2.119 199 Q HA -0.195 4.183 4.340 0.062 0.000 0.201 199 Q C 2.390 178.470 176.000 0.134 0.000 0.972 199 Q CA 1.256 57.197 55.803 0.231 0.000 0.847 199 Q CB -0.017 28.832 28.738 0.186 0.000 0.903 199 Q HN 0.519 nan 8.270 nan 0.000 0.433 200 L N -0.006 121.232 121.223 0.025 0.000 2.013 200 L HA -0.246 4.131 4.340 0.062 0.000 0.212 200 L C 2.769 179.609 176.870 -0.049 0.000 1.073 200 L CA 1.567 56.402 54.840 -0.009 0.000 0.753 200 L CB -0.419 41.614 42.059 -0.044 0.000 0.890 200 L HN 0.213 nan 8.230 nan 0.000 0.432 201 R N -1.080 119.296 120.500 -0.207 0.000 2.075 201 R HA -0.046 4.332 4.340 0.062 0.000 0.226 201 R C 1.796 178.010 176.300 -0.143 0.000 1.114 201 R CA 1.213 57.084 56.100 -0.381 0.000 0.972 201 R CB 0.025 29.724 30.300 -1.003 0.000 0.869 201 R HN 0.243 nan 8.270 nan 0.000 0.437 202 F N -0.855 119.226 119.950 0.218 0.000 2.706 202 F HA 0.358 4.922 4.527 0.062 0.000 0.308 202 F C 1.339 177.371 175.800 0.388 0.000 1.095 202 F CA 0.223 58.407 58.000 0.306 0.000 1.244 202 F CB 0.102 39.298 39.000 0.327 0.000 1.063 202 F HN 0.180 nan 8.300 nan 0.000 0.582 203 G N 0.519 109.598 108.800 0.466 0.000 2.562 203 G HA2 0.263 4.260 3.960 0.062 0.000 0.250 203 G HA3 0.263 4.260 3.960 0.062 0.000 0.250 203 G C 0.495 175.692 174.900 0.496 0.000 1.269 203 G CA -0.167 45.162 45.100 0.380 0.000 0.919 203 G HN 1.323 nan 8.290 nan 0.000 0.574 204 G N -2.205 106.792 108.800 0.328 0.000 2.681 204 G HA2 0.549 4.547 3.960 0.062 0.000 0.220 204 G HA3 0.549 4.547 3.960 0.062 0.000 0.220 204 G C 1.034 176.153 174.900 0.365 0.000 1.353 204 G CA 0.739 46.003 45.100 0.273 0.000 0.872 204 G HN 3.008 nan 8.290 nan 0.000 0.557 205 G N -1.839 107.191 108.800 0.383 0.000 2.554 205 G HA2 0.696 4.694 3.960 0.062 0.000 0.306 205 G HA3 0.696 4.694 3.960 0.062 0.000 0.306 205 G C -1.475 173.663 174.900 0.396 0.000 1.320 205 G CA 0.064 45.385 45.100 0.368 0.000 0.800 205 G HN 1.552 nan 8.290 nan 0.000 0.481 206 I N -0.174 120.562 120.570 0.276 0.000 2.569 206 I HA 0.778 4.985 4.170 0.062 0.000 0.296 206 I C -1.093 175.095 176.117 0.118 0.000 1.028 206 I CA -1.181 60.253 61.300 0.224 0.000 1.082 206 I CB 2.036 40.143 38.000 0.178 0.000 1.264 206 I HN 0.497 nan 8.210 nan 0.000 0.429 207 V N 6.800 126.761 119.914 0.078 0.000 2.888 207 V HA 0.577 4.735 4.120 0.062 0.000 0.309 207 V C -1.040 175.080 176.094 0.043 0.000 1.114 207 V CA -0.698 61.589 62.300 -0.022 0.000 0.940 207 V CB 2.237 33.843 31.823 -0.362 0.000 1.021 207 V HN 0.822 nan 8.190 nan 0.000 0.426 208 R N 4.266 124.761 120.500 -0.008 0.000 2.221 208 R HA 0.618 4.995 4.340 0.062 0.000 0.327 208 R C -1.337 174.838 176.300 -0.208 0.000 1.033 208 R CA -0.126 55.940 56.100 -0.057 0.000 0.887 208 R CB 1.179 31.413 30.300 -0.110 0.000 1.057 208 R HN 0.547 nan 8.270 nan 0.000 0.455 209 V N 8.717 128.506 119.914 -0.208 0.000 2.432 209 V HA 0.263 4.421 4.120 0.062 0.000 0.275 209 V C -1.311 174.456 176.094 -0.544 0.000 1.043 209 V CA -1.471 60.485 62.300 -0.573 0.000 0.925 209 V CB 1.591 33.287 31.823 -0.211 0.000 0.985 209 V HN 0.881 nan 8.190 nan 0.000 0.466 210 P HA -0.091 nan 4.420 nan 0.000 0.225 210 P C 1.128 178.069 177.300 -0.599 0.000 1.148 210 P CA 1.189 63.881 63.100 -0.680 0.000 0.779 210 P CB 0.111 31.321 31.700 -0.816 0.000 0.780 211 F N -0.065 119.667 119.950 -0.364 0.000 2.780 211 F HA 0.051 4.606 4.527 0.047 0.000 0.299 211 F C 1.393 177.113 175.800 -0.135 0.000 1.146 211 F CA 0.260 58.136 58.000 -0.207 0.000 1.428 211 F CB -0.594 38.306 39.000 -0.167 0.000 1.115 211 F HN -0.239 nan 8.300 nan 0.000 0.583 212 S N 1.131 116.829 115.700 -0.003 0.000 2.549 212 S HA 0.207 4.714 4.470 0.062 0.000 0.283 212 S C 0.560 175.121 174.600 -0.065 0.000 1.320 212 S CA -0.621 57.583 58.200 0.006 0.000 1.058 212 S CB 0.446 63.651 63.200 0.009 0.000 0.882 212 S HN 0.172 nan 8.310 nan 0.000 0.498 213 R N 1.995 122.474 120.500 -0.035 0.000 2.738 213 R HA 0.130 4.508 4.340 0.062 0.000 0.268 213 R C 0.871 177.103 176.300 -0.114 0.000 1.062 213 R CA -0.510 55.536 56.100 -0.089 0.000 1.158 213 R CB 0.187 30.455 30.300 -0.054 0.000 1.046 213 R HN 0.555 nan 8.270 nan 0.000 0.493 214 N N 0.380 118.936 118.700 -0.240 0.000 2.573 214 N HA -0.106 4.671 4.740 0.062 0.000 0.187 214 N C 1.024 176.606 175.510 0.120 0.000 1.107 214 N CA 1.052 53.939 53.050 -0.272 0.000 0.918 214 N CB 0.018 38.007 38.487 -0.830 0.000 0.966 214 N HN 0.525 nan 8.380 nan 0.000 0.448 215 S N -1.664 114.118 115.700 0.136 0.000 2.603 215 S HA 0.045 4.553 4.470 0.062 0.000 0.220 215 S C 0.880 175.813 174.600 0.554 0.000 0.967 215 S CA -0.177 58.269 58.200 0.410 0.000 0.920 215 S CB 0.200 63.569 63.200 0.281 0.000 0.773 215 S HN 0.120 nan 8.310 nan 0.000 0.529 216 T N 0.185 114.994 114.554 0.425 0.000 2.893 216 T HA 0.326 4.713 4.350 0.062 0.000 0.291 216 T C -0.373 174.397 174.700 0.118 0.000 1.028 216 T CA -0.660 61.676 62.100 0.393 0.000 0.995 216 T CB 1.341 70.343 68.868 0.222 0.000 1.051 216 T HN 0.254 nan 8.240 nan 0.000 0.470 217 H N 2.628 121.699 119.070 0.003 0.000 2.524 217 H HA 0.216 4.810 4.556 0.063 0.000 0.280 217 H C 0.633 175.909 175.328 -0.086 0.000 1.018 217 H CA -0.003 55.888 56.048 -0.261 0.000 1.165 217 H CB 0.300 29.961 29.762 -0.168 0.000 1.411 217 H HN 0.771 nan 8.280 nan 0.000 0.569 218 E N 0.888 121.141 120.200 0.089 0.000 2.481 218 E HA 0.083 4.470 4.350 0.062 0.000 0.263 218 E C -0.517 176.066 176.600 -0.028 0.000 0.992 218 E CA 0.381 56.780 56.400 -0.001 0.000 0.938 218 E CB 0.902 30.581 29.700 -0.035 0.000 0.933 218 E HN 0.217 nan 8.360 nan 0.000 0.453 219 M N 1.861 121.395 119.600 -0.110 0.000 2.667 219 M HA 0.383 4.900 4.480 0.062 0.000 0.286 219 M C -1.544 174.632 176.300 -0.206 0.000 1.270 219 M CA -0.940 54.339 55.300 -0.034 0.000 0.826 219 M CB 2.165 34.793 32.600 0.047 0.000 1.743 219 M HN 0.490 nan 8.290 nan 0.000 0.460 220 Y N 0.131 120.491 120.300 0.099 0.000 2.341 220 Y HA 0.392 4.980 4.550 0.065 0.000 0.338 220 Y C -0.919 175.091 175.900 0.183 0.000 0.965 220 Y CA -0.647 57.538 58.100 0.143 0.000 1.108 220 Y CB 1.148 39.696 38.460 0.147 0.000 1.180 220 Y HN 0.413 nan 8.280 nan 0.000 0.458 221 Y N 6.114 126.509 120.300 0.159 0.000 2.404 221 Y HA 0.547 5.134 4.550 0.062 0.000 0.344 221 Y C -0.816 175.248 175.900 0.274 0.000 0.995 221 Y CA -1.646 56.554 58.100 0.166 0.000 1.201 221 Y CB -0.136 38.363 38.460 0.065 0.000 1.151 221 Y HN 0.484 nan 8.280 nan 0.000 0.517 222 I N 1.582 122.132 120.570 -0.034 0.000 3.002 222 I HA 0.556 4.763 4.170 0.062 0.000 0.310 222 I C 0.597 176.411 176.117 -0.505 0.000 1.087 222 I CA -0.648 60.539 61.300 -0.189 0.000 1.017 222 I CB 1.812 39.812 38.000 -0.000 0.000 1.226 222 I HN 0.405 nan 8.210 nan 0.000 0.443 223 S N 0.884 116.059 115.700 -0.875 0.000 2.486 223 S HA 0.167 4.674 4.470 0.062 0.000 0.220 223 S C 1.506 175.893 174.600 -0.356 0.000 1.011 223 S CA 0.361 57.962 58.200 -0.998 0.000 0.921 223 S CB -0.440 61.959 63.200 -1.337 0.000 0.785 223 S HN 0.991 nan 8.310 nan 0.000 0.517 224 G N 0.619 109.293 108.800 -0.211 0.000 2.985 224 G HA2 0.581 4.578 3.960 0.062 0.000 0.209 224 G HA3 0.581 4.578 3.960 0.062 0.000 0.209 224 G C 0.159 175.028 174.900 -0.053 0.000 1.165 224 G CA 0.304 45.335 45.100 -0.115 0.000 0.776 224 G HN 0.812 nan 8.290 nan 0.000 0.541 225 A N 0.142 122.981 122.820 0.031 0.000 2.486 225 A HA 0.785 5.142 4.320 0.062 0.000 0.300 225 A C -0.522 177.138 177.584 0.128 0.000 1.048 225 A CA -0.847 51.241 52.037 0.085 0.000 0.696 225 A CB 1.503 20.617 19.000 0.191 0.000 1.278 225 A HN 0.169 nan 8.150 nan 0.000 0.405 226 R N 1.534 122.103 120.500 0.115 0.000 2.346 226 R HA 0.542 4.920 4.340 0.062 0.000 0.311 226 R C -0.788 175.600 176.300 0.146 0.000 0.983 226 R CA -0.485 55.698 56.100 0.138 0.000 0.880 226 R CB 1.298 31.664 30.300 0.110 0.000 1.100 226 R HN 0.928 nan 8.270 nan 0.000 0.453 227 N N 0.353 119.154 118.700 0.169 0.000 3.039 227 N HA 0.043 4.820 4.740 0.062 0.000 0.257 227 N C -1.479 174.127 175.510 0.160 0.000 1.497 227 N CA -1.026 52.123 53.050 0.165 0.000 0.861 227 N CB 0.574 39.173 38.487 0.188 0.000 1.479 227 N HN 0.260 nan 8.380 nan 0.000 0.547 228 N N 0.397 119.196 118.700 0.166 0.000 2.406 228 N HA 0.247 5.024 4.740 0.062 0.000 0.251 228 N C 0.605 176.210 175.510 0.159 0.000 1.069 228 N CA -0.236 52.906 53.050 0.154 0.000 0.947 228 N CB 0.263 38.844 38.487 0.157 0.000 1.111 228 N HN 0.688 nan 8.380 nan 0.000 0.497 229 I N 2.161 122.805 120.570 0.123 0.000 2.127 229 I HA -0.308 3.899 4.170 0.062 0.000 0.241 229 I C 2.041 178.209 176.117 0.086 0.000 1.075 229 I CA 1.211 62.570 61.300 0.098 0.000 1.334 229 I CB -0.250 37.787 38.000 0.062 0.000 1.040 229 I HN 0.494 nan 8.210 nan 0.000 0.405 230 T N -1.037 113.570 114.554 0.087 0.000 2.684 230 T HA -0.300 4.088 4.350 0.062 0.000 0.267 230 T C 1.895 176.660 174.700 0.108 0.000 1.036 230 T CA 2.066 64.216 62.100 0.084 0.000 1.148 230 T CB -0.473 68.442 68.868 0.078 0.000 0.863 230 T HN 0.450 nan 8.240 nan 0.000 0.436 231 H N 0.841 119.941 119.070 0.050 0.000 2.353 231 H HA -0.001 4.592 4.556 0.062 0.000 0.300 231 H C 2.116 177.479 175.328 0.058 0.000 1.090 231 H CA 1.566 57.645 56.048 0.051 0.000 1.327 231 H CB -0.258 29.534 29.762 0.050 0.000 1.383 231 H HN 0.114 nan 8.280 nan 0.000 0.508 232 M N -0.278 119.284 119.600 -0.063 0.000 2.117 232 M HA -0.121 4.397 4.480 0.062 0.000 0.262 232 M C 2.458 178.723 176.300 -0.058 0.000 1.065 232 M CA 0.837 56.079 55.300 -0.097 0.000 1.114 232 M CB -0.859 31.763 32.600 0.036 0.000 1.361 232 M HN 0.239 nan 8.290 nan 0.000 0.408 233 V N 1.245 121.165 119.914 0.010 0.000 2.261 233 V HA -0.261 3.897 4.120 0.062 0.000 0.246 233 V C 2.205 178.337 176.094 0.063 0.000 1.047 233 V CA 1.685 64.024 62.300 0.065 0.000 1.015 233 V CB -0.912 30.947 31.823 0.060 0.000 0.642 233 V HN 0.420 nan 8.190 nan 0.000 0.446 234 N N 0.106 118.817 118.700 0.017 0.000 2.166 234 N HA -0.141 4.636 4.740 0.062 0.000 0.186 234 N C 1.890 177.378 175.510 -0.037 0.000 1.019 234 N CA 1.899 54.957 53.050 0.013 0.000 0.856 234 N CB -0.601 37.905 38.487 0.031 0.000 0.993 234 N HN 0.474 nan 8.380 nan 0.000 0.426 235 T N 0.173 114.648 114.554 -0.132 0.000 2.746 235 T HA -0.085 4.302 4.350 0.062 0.000 0.267 235 T C 1.906 176.541 174.700 -0.109 0.000 1.039 235 T CA 1.540 63.549 62.100 -0.152 0.000 1.142 235 T CB -0.437 68.264 68.868 -0.279 0.000 0.866 235 T HN 0.296 nan 8.240 nan 0.000 0.444 236 T N 1.738 116.230 114.554 -0.104 0.000 2.777 236 T HA -0.062 4.326 4.350 0.062 0.000 0.266 236 T C 2.453 176.996 174.700 -0.262 0.000 1.040 236 T CA 1.264 63.258 62.100 -0.177 0.000 1.141 236 T CB -0.380 68.384 68.868 -0.173 0.000 0.868 236 T HN 0.303 nan 8.240 nan 0.000 0.444 237 S N 1.208 116.844 115.700 -0.107 0.000 2.365 237 S HA -0.128 4.380 4.470 0.062 0.000 0.225 237 S C 2.170 176.727 174.600 -0.072 0.000 1.039 237 S CA 1.146 59.315 58.200 -0.051 0.000 1.033 237 S CB -0.234 63.043 63.200 0.129 0.000 0.887 237 S HN 0.445 nan 8.310 nan 0.000 0.447 238 R N 0.645 121.121 120.500 -0.040 0.000 2.081 238 R HA -0.039 4.338 4.340 0.062 0.000 0.235 238 R C 2.767 179.049 176.300 -0.029 0.000 1.131 238 R CA 1.378 57.467 56.100 -0.017 0.000 0.960 238 R CB -0.567 29.728 30.300 -0.008 0.000 0.856 238 R HN 0.371 nan 8.270 nan 0.000 0.436 239 S N 0.911 116.569 115.700 -0.070 0.000 2.368 239 S HA -0.086 4.421 4.470 0.062 0.000 0.225 239 S C 1.969 176.535 174.600 -0.058 0.000 1.030 239 S CA 1.008 59.165 58.200 -0.071 0.000 0.999 239 S CB -0.111 63.025 63.200 -0.108 0.000 0.844 239 S HN 0.216 nan 8.310 nan 0.000 0.459 240 L N 0.766 121.911 121.223 -0.129 0.000 2.093 240 L HA -0.044 4.333 4.340 0.062 0.000 0.208 240 L C 2.445 179.443 176.870 0.214 0.000 1.085 240 L CA 0.970 55.783 54.840 -0.046 0.000 0.755 240 L CB -0.449 41.313 42.059 -0.495 0.000 0.904 240 L HN 0.344 nan 8.230 nan 0.000 0.435 241 L N -0.646 120.656 121.223 0.133 0.000 2.093 241 L HA -0.187 4.191 4.340 0.062 0.000 0.208 241 L C 2.840 179.766 176.870 0.094 0.000 1.085 241 L CA 1.069 55.997 54.840 0.146 0.000 0.755 241 L CB -0.453 41.665 42.059 0.099 0.000 0.904 241 L HN 0.253 nan 8.230 nan 0.000 0.435 242 R N 0.484 121.025 120.500 0.069 0.000 2.075 242 R HA -0.148 4.229 4.340 0.062 0.000 0.232 242 R C 2.423 178.770 176.300 0.078 0.000 1.126 242 R CA 1.313 57.444 56.100 0.052 0.000 0.963 242 R CB -0.069 30.247 30.300 0.027 0.000 0.858 242 R HN 0.250 nan 8.270 nan 0.000 0.435 243 R N -0.062 120.512 120.500 0.124 0.000 2.120 243 R HA -0.125 4.253 4.340 0.062 0.000 0.234 243 R C 2.357 178.836 176.300 0.298 0.000 1.123 243 R CA 1.785 57.996 56.100 0.185 0.000 0.975 243 R CB -0.258 30.144 30.300 0.170 0.000 0.866 243 R HN 0.331 nan 8.270 nan 0.000 0.446 244 M N 0.469 120.225 119.600 0.259 0.000 2.132 244 M HA -0.155 4.362 4.480 0.062 0.000 0.263 244 M C 2.182 178.460 176.300 -0.038 0.000 1.065 244 M CA 2.061 57.312 55.300 -0.081 0.000 1.122 244 M CB -0.104 32.295 32.600 -0.335 0.000 1.365 244 M HN 0.238 nan 8.290 nan 0.000 0.411 245 T N -1.334 113.223 114.554 0.004 0.000 2.821 245 T HA -0.115 4.272 4.350 0.062 0.000 0.267 245 T C 0.932 175.642 174.700 0.016 0.000 1.046 245 T CA 0.850 62.950 62.100 0.001 0.000 1.139 245 T CB -0.264 68.608 68.868 0.008 0.000 0.871 245 T HN 0.437 nan 8.240 nan 0.000 0.454 246 R N 2.161 122.684 120.500 0.038 0.000 2.681 246 R HA 0.332 4.709 4.340 0.062 0.000 0.277 246 R C -2.961 173.372 176.300 0.055 0.000 1.563 246 R CA -1.611 54.511 56.100 0.036 0.000 1.673 246 R CB 1.284 31.599 30.300 0.025 0.000 1.258 246 R HN 0.374 nan 8.270 nan 0.000 0.650 247 P HA 0.019 nan 4.420 nan 0.000 0.281 247 P C 0.660 177.985 177.300 0.042 0.000 1.286 247 P CA 0.030 63.188 63.100 0.097 0.000 0.772 247 P CB 1.768 33.558 31.700 0.149 0.000 0.862 248 S N 2.699 118.410 115.700 0.017 0.000 2.428 248 S HA 0.024 4.531 4.470 0.062 0.000 0.230 248 S C 1.671 176.265 174.600 -0.010 0.000 1.014 248 S CA 0.913 59.111 58.200 -0.003 0.000 0.957 248 S CB -1.383 61.806 63.200 -0.018 0.000 0.784 248 S HN 0.699 nan 8.310 nan 0.000 0.499 249 G N 0.957 109.746 108.800 -0.018 0.000 2.168 249 G HA2 -0.306 3.691 3.960 0.062 0.000 0.257 249 G HA3 -0.306 3.691 3.960 0.062 0.000 0.257 249 G C -0.104 174.771 174.900 -0.040 0.000 0.997 249 G CA 0.656 45.739 45.100 -0.029 0.000 0.708 249 G HN 0.801 nan 8.290 nan 0.000 0.520 250 K N -0.018 120.354 120.400 -0.048 0.000 2.471 250 K HA 0.721 5.078 4.320 0.062 0.000 0.252 250 K C 0.174 176.735 176.600 -0.066 0.000 0.938 250 K CA -0.136 56.123 56.287 -0.047 0.000 0.796 250 K CB 1.363 33.843 32.500 -0.033 0.000 1.161 250 K HN 0.550 nan 8.250 nan 0.000 0.425 251 A N 4.356 127.136 122.820 -0.067 0.000 2.293 251 A HA 0.525 4.882 4.320 0.062 0.000 0.302 251 A C -0.291 177.251 177.584 -0.071 0.000 1.119 251 A CA -0.777 51.209 52.037 -0.084 0.000 0.823 251 A CB 0.418 19.369 19.000 -0.082 0.000 1.097 251 A HN 0.634 nan 8.150 nan 0.000 0.491 252 I N 2.844 123.357 120.570 -0.094 0.000 2.352 252 I HA 0.174 4.381 4.170 0.062 0.000 0.290 252 I C -0.186 175.895 176.117 -0.058 0.000 1.036 252 I CA -0.266 60.988 61.300 -0.077 0.000 1.336 252 I CB 0.440 38.379 38.000 -0.101 0.000 1.407 252 I HN 0.311 nan 8.210 nan 0.000 0.497 253 I N 6.174 126.734 120.570 -0.016 0.000 2.365 253 I HA 0.354 4.562 4.170 0.062 0.000 0.291 253 I C 0.529 176.676 176.117 0.049 0.000 1.004 253 I CA -0.289 61.023 61.300 0.020 0.000 1.311 253 I CB 0.837 38.853 38.000 0.027 0.000 1.401 253 I HN 0.573 nan 8.210 nan 0.000 0.491 254 E N 2.827 123.084 120.200 0.096 0.000 2.299 254 E HA 0.548 4.936 4.350 0.062 0.000 0.265 254 E C -0.044 176.635 176.600 0.132 0.000 0.911 254 E CA -0.858 55.622 56.400 0.134 0.000 0.789 254 E CB 2.438 32.273 29.700 0.226 0.000 1.246 254 E HN 0.755 nan 8.360 nan 0.000 0.427 255 G N 1.288 110.168 108.800 0.134 0.000 2.432 255 G HA2 -0.018 3.979 3.960 0.062 0.000 0.239 255 G HA3 -0.018 3.979 3.960 0.062 0.000 0.239 255 G C -0.043 174.889 174.900 0.053 0.000 1.291 255 G CA -0.121 45.068 45.100 0.148 0.000 0.863 255 G HN 0.406 nan 8.290 nan 0.000 0.560 256 D N -0.143 120.209 120.400 -0.080 0.000 2.384 256 D HA 0.127 4.804 4.640 0.062 0.000 0.244 256 D C 0.428 176.373 176.300 -0.591 0.000 1.251 256 D CA -0.377 53.377 54.000 -0.411 0.000 0.961 256 D CB 1.176 41.601 40.800 -0.625 0.000 1.116 256 D HN 0.083 nan 8.370 nan 0.000 0.484 257 V N 2.908 122.512 119.914 -0.515 0.000 2.387 257 V HA 0.156 4.313 4.120 0.062 0.000 0.260 257 V C -0.212 175.631 176.094 -0.418 0.000 1.054 257 V CA -0.013 62.101 62.300 -0.311 0.000 0.967 257 V CB -0.803 30.932 31.823 -0.146 0.000 1.036 257 V HN 0.263 nan 8.190 nan 0.000 0.481 258 F N 5.237 125.231 119.950 0.073 0.000 2.492 258 F HA 0.752 5.297 4.527 0.030 0.000 0.327 258 F C 0.089 175.921 175.800 0.054 0.000 1.079 258 F CA -0.835 57.197 58.000 0.055 0.000 0.967 258 F CB 1.551 40.577 39.000 0.042 0.000 1.169 258 F HN 0.201 nan 8.300 nan 0.000 0.472 259 L N 2.477 123.837 121.223 0.227 0.000 2.333 259 L HA 0.624 5.001 4.340 0.062 0.000 0.263 259 L C -2.417 174.502 176.870 0.083 0.000 1.014 259 L CA -2.186 52.727 54.840 0.122 0.000 0.820 259 L CB 2.150 44.261 42.059 0.088 0.000 1.352 259 L HN 0.365 nan 8.230 nan 0.000 0.421 260 P HA 0.187 nan 4.420 nan 0.000 0.273 260 P C -0.772 176.551 177.300 0.038 0.000 1.250 260 P CA -0.366 62.753 63.100 0.032 0.000 0.793 260 P CB 0.496 32.208 31.700 0.020 0.000 1.011 261 T N -2.774 111.801 114.554 0.034 0.000 2.950 261 T HA 0.782 5.169 4.350 0.062 0.000 0.288 261 T C 0.140 174.904 174.700 0.107 0.000 1.035 261 T CA -0.145 61.993 62.100 0.064 0.000 1.028 261 T CB 1.353 70.231 68.868 0.016 0.000 1.109 261 T HN 0.819 nan 8.240 nan 0.000 0.514 262 G N 0.815 109.749 108.800 0.223 0.000 2.371 262 G HA2 0.350 4.347 3.960 0.062 0.000 0.663 262 G HA3 0.350 4.347 3.960 0.062 0.000 0.663 262 G C -0.321 174.654 174.900 0.125 0.000 1.311 262 G CA -0.386 44.849 45.100 0.225 0.000 0.985 262 G HN 1.504 nan 8.290 nan 0.000 0.566 263 T N -1.419 113.115 114.554 -0.035 0.000 2.902 263 T HA 0.800 5.188 4.350 0.062 0.000 0.280 263 T C 0.329 174.914 174.700 -0.191 0.000 0.992 263 T CA -0.466 61.449 62.100 -0.308 0.000 1.015 263 T CB 1.769 70.440 68.868 -0.328 0.000 1.044 263 T HN 0.742 nan 8.240 nan 0.000 0.520 264 R N 0.212 120.574 120.500 -0.230 0.000 2.740 264 R HA 0.498 4.875 4.340 0.062 0.000 0.282 264 R C 1.286 177.499 176.300 -0.145 0.000 0.969 264 R CA -0.532 55.477 56.100 -0.151 0.000 0.918 264 R CB 1.880 32.099 30.300 -0.136 0.000 1.175 264 R HN 0.895 nan 8.270 nan 0.000 0.464 265 S N 0.170 115.808 115.700 -0.104 0.000 2.388 265 S HA 0.029 4.537 4.470 0.062 0.000 0.223 265 S C 1.036 175.585 174.600 -0.085 0.000 1.034 265 S CA 0.181 58.328 58.200 -0.088 0.000 0.963 265 S CB 0.162 63.323 63.200 -0.065 0.000 0.827 265 S HN 0.234 nan 8.310 nan 0.000 0.481 266 V N 0.000 119.866 119.914 -0.079 0.000 2.409 266 V HA 0.000 4.157 4.120 0.062 0.000 0.244 266 V CA 0.000 62.257 62.300 -0.071 0.000 1.235 266 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556