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 3gbx_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXLKREXN IADYDAELWQ AXEQEKVRQE EHIELIASEN YTSPRVXQAQ DATA SEQUENCE GSQLTNKYXX XXXXXXXXXX XXXXDVVEQL AIDRAKELFG ADYANVQPHS DATA SEQUENCE GSQANFAVYT ALLQPGDTVL GXNXXXXXXX XXXXXXXXXX XLYNIVPYGI DATA SEQUENCE DESGKIDYDE XAKLAKEHKP KXIIGGFSAY SGVVDWAKXR EIADSIGAYL DATA SEQUENCE FVDXAHVAGL IAAGVYPNPV PHAHVVTTTT HKTLAGPRGG LILAKGGDEE DATA SEQUENCE LYKKLNSAVF PXXXGGPLXH VIAGKAVALK EAXEPEFKVY QQQVAKNAKA DATA SEQUENCE XVEVFLNRGY KVVSGGTENH LFLLDLVDKN LTGKEADAAL GRANITVNKN DATA SEQUENCE SVPNDPKSPF VTSGIRIGSP AVTRRGFKEA EVKELAGWXC DVLDNINDEA DATA SEQUENCE TIERVKAKVL DICARFPVYA 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 -2 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 -2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 -1 N N 2.905 121.586 118.700 -0.032 0.000 2.546 -1 N HA 0.486 5.226 4.740 0.001 0.000 0.238 -1 N C 0.395 175.879 175.510 -0.044 0.000 0.984 -1 N CA -0.128 52.900 53.050 -0.036 0.000 0.935 -1 N CB 1.456 39.920 38.487 -0.038 0.000 1.122 -1 N HN 0.795 nan 8.380 nan 0.000 0.510 3 K N 2.066 122.428 120.400 -0.064 0.000 2.355 3 K HA 0.191 4.512 4.320 0.001 0.000 0.270 3 K C 0.958 177.520 176.600 -0.063 0.000 1.003 3 K CA -0.325 55.928 56.287 -0.056 0.000 0.957 3 K CB 0.869 33.340 32.500 -0.047 0.000 0.939 3 K HN 0.204 nan 8.250 nan 0.000 0.482 4 R N 0.799 121.267 120.500 -0.054 0.000 2.275 4 R HA -0.067 4.273 4.340 0.001 0.000 0.199 4 R C -0.389 175.874 176.300 -0.061 0.000 0.989 4 R CA 0.262 56.328 56.100 -0.058 0.000 1.016 4 R CB -0.459 29.814 30.300 -0.046 0.000 0.918 4 R HN 0.843 nan 8.270 nan 0.000 0.473 8 I N 0.003 120.446 120.570 -0.212 0.000 2.315 8 I HA -0.134 4.036 4.170 0.001 0.000 0.248 8 I C 2.381 178.366 176.117 -0.220 0.000 1.117 8 I CA 1.783 63.032 61.300 -0.084 0.000 1.404 8 I CB -0.586 37.459 38.000 0.076 0.000 1.071 8 I HN 0.729 nan 8.210 nan 0.000 0.419 9 A N 0.688 123.069 122.820 -0.732 0.000 1.908 9 A HA -0.237 4.084 4.320 0.001 0.000 0.218 9 A C 1.945 179.376 177.584 -0.255 0.000 1.181 9 A CA 2.058 53.660 52.037 -0.726 0.000 0.627 9 A CB -0.546 17.755 19.000 -1.164 0.000 0.818 9 A HN 0.380 nan 8.150 nan 0.000 0.445 10 D N -2.117 118.168 120.400 -0.193 0.000 2.149 10 D HA -0.106 4.534 4.640 0.001 0.000 0.201 10 D C 1.614 177.925 176.300 0.018 0.000 0.972 10 D CA 1.467 55.426 54.000 -0.068 0.000 0.835 10 D CB -0.233 40.540 40.800 -0.046 0.000 0.966 10 D HN 0.635 nan 8.370 nan 0.000 0.476 11 Y N 0.582 120.828 120.300 -0.090 0.000 2.389 11 Y HA 0.070 4.620 4.550 0.001 0.000 0.292 11 Y C -0.026 175.863 175.900 -0.017 0.000 1.117 11 Y CA 0.553 58.624 58.100 -0.048 0.000 1.195 11 Y CB 0.818 39.249 38.460 -0.048 0.000 1.076 11 Y HN -0.290 nan 8.280 nan 0.000 0.548 12 D N -0.131 120.206 120.400 -0.104 0.000 2.714 12 D HA 0.314 4.954 4.640 0.001 0.000 0.264 12 D C 0.640 176.963 176.300 0.038 0.000 1.231 12 D CA 0.463 54.393 54.000 -0.118 0.000 0.802 12 D CB 0.618 41.412 40.800 -0.010 0.000 1.319 12 D HN 0.261 nan 8.370 nan 0.000 0.528 13 A N 1.716 124.548 122.820 0.018 0.000 1.972 13 A HA -0.144 4.177 4.320 0.001 0.000 0.219 13 A C 1.879 179.540 177.584 0.128 0.000 1.169 13 A CA 1.397 53.497 52.037 0.105 0.000 0.635 13 A CB -0.192 18.841 19.000 0.056 0.000 0.810 13 A HN 0.521 nan 8.150 nan 0.000 0.446 14 E N -0.668 119.568 120.200 0.058 0.000 2.072 14 E HA -0.176 4.174 4.350 0.001 0.000 0.191 14 E C 1.883 178.523 176.600 0.067 0.000 0.985 14 E CA 1.200 57.628 56.400 0.047 0.000 0.801 14 E CB -0.163 29.545 29.700 0.013 0.000 0.750 14 E HN 0.470 nan 8.360 nan 0.000 0.452 15 L N 0.720 121.997 121.223 0.090 0.000 2.027 15 L HA -0.141 4.199 4.340 0.001 0.000 0.206 15 L C 2.052 179.018 176.870 0.159 0.000 1.074 15 L CA 1.822 56.727 54.840 0.108 0.000 0.745 15 L CB -0.803 41.331 42.059 0.124 0.000 0.898 15 L HN 0.401 nan 8.230 nan 0.000 0.433 16 W N 0.039 121.344 121.300 0.008 0.000 2.338 16 W HA -0.253 4.408 4.660 0.001 0.000 0.304 16 W C 2.192 178.717 176.519 0.010 0.000 1.212 16 W CA 1.494 58.846 57.345 0.012 0.000 1.264 16 W CB 0.000 29.469 29.460 0.014 0.000 1.142 16 W HN 0.317 nan 8.180 nan 0.000 0.512 17 Q N 0.208 120.023 119.800 0.025 0.000 2.119 17 Q HA -0.044 4.296 4.340 0.001 0.000 0.201 17 Q C 1.458 177.380 176.000 -0.130 0.000 0.972 17 Q CA 1.297 57.048 55.803 -0.087 0.000 0.847 17 Q CB -1.065 27.679 28.738 0.011 0.000 0.903 17 Q HN 0.182 nan 8.270 nan 0.000 0.433 21 Q N 0.899 120.596 119.800 -0.172 0.000 2.167 21 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 21 Q C 1.789 177.753 176.000 -0.060 0.000 0.970 21 Q CA 1.579 57.331 55.803 -0.086 0.000 0.855 21 Q CB 0.149 28.851 28.738 -0.060 0.000 0.911 21 Q HN 0.071 nan 8.270 nan 0.000 0.438 22 E N 1.830 121.983 120.200 -0.078 0.000 2.106 22 E HA -0.194 4.157 4.350 0.001 0.000 0.192 22 E C 1.785 178.375 176.600 -0.017 0.000 0.984 22 E CA 1.391 57.764 56.400 -0.045 0.000 0.806 22 E CB -0.023 29.648 29.700 -0.049 0.000 0.750 22 E HN 0.193 nan 8.360 nan 0.000 0.458 23 K N -0.278 120.092 120.400 -0.050 0.000 2.032 23 K HA -0.132 4.189 4.320 0.001 0.000 0.209 23 K C 1.937 178.553 176.600 0.027 0.000 1.048 23 K CA 1.784 58.061 56.287 -0.016 0.000 0.927 23 K CB -0.182 32.269 32.500 -0.082 0.000 0.712 23 K HN 0.099 nan 8.250 nan 0.000 0.441 24 V N 1.299 121.216 119.914 0.006 0.000 2.427 24 V HA -0.171 3.949 4.120 0.001 0.000 0.248 24 V C 2.550 178.699 176.094 0.092 0.000 1.051 24 V CA 1.866 64.189 62.300 0.039 0.000 1.048 24 V CB -0.624 31.210 31.823 0.020 0.000 0.666 24 V HN 0.402 nan 8.190 nan 0.000 0.456 25 R N -0.003 120.551 120.500 0.090 0.000 2.091 25 R HA -0.229 4.112 4.340 0.001 0.000 0.238 25 R C 2.354 178.763 176.300 0.182 0.000 1.136 25 R CA 1.957 58.145 56.100 0.146 0.000 0.959 25 R CB -0.183 30.113 30.300 -0.007 0.000 0.856 25 R HN 0.594 nan 8.270 nan 0.000 0.437 26 Q N -0.406 119.477 119.800 0.138 0.000 2.170 26 Q HA -0.143 4.197 4.340 0.001 0.000 0.203 26 Q C 1.874 177.962 176.000 0.146 0.000 0.976 26 Q CA 1.225 57.146 55.803 0.196 0.000 0.858 26 Q CB 0.125 29.009 28.738 0.242 0.000 0.907 26 Q HN 0.335 nan 8.270 nan 0.000 0.433 27 E N 0.780 121.043 120.200 0.105 0.000 2.107 27 E HA -0.136 4.214 4.350 0.001 0.000 0.191 27 E C 1.176 177.842 176.600 0.110 0.000 0.982 27 E CA 0.993 57.434 56.400 0.069 0.000 0.809 27 E CB 0.094 29.830 29.700 0.059 0.000 0.756 27 E HN 0.450 nan 8.360 nan 0.000 0.459 28 E N -0.279 120.010 120.200 0.149 0.000 2.479 28 E HA 0.046 4.397 4.350 0.001 0.000 0.193 28 E C 0.106 176.703 176.600 -0.005 0.000 1.049 28 E CA 0.056 56.503 56.400 0.079 0.000 0.870 28 E CB 0.344 30.067 29.700 0.039 0.000 0.944 28 E HN 0.256 nan 8.360 nan 0.000 0.492 29 H N -0.134 118.990 119.070 0.091 0.000 2.622 29 H HA 0.345 4.902 4.556 0.001 0.000 0.363 29 H C -0.305 175.092 175.328 0.115 0.000 1.151 29 H CA -0.835 55.270 56.048 0.095 0.000 1.184 29 H CB 1.966 31.774 29.762 0.076 0.000 1.643 29 H HN -0.052 nan 8.280 nan 0.000 0.531 30 I N 2.451 123.150 120.570 0.216 0.000 2.337 30 I HA 0.024 4.194 4.170 0.001 0.000 0.291 30 I C 0.212 176.394 176.117 0.108 0.000 1.046 30 I CA 0.170 61.558 61.300 0.148 0.000 1.324 30 I CB 0.472 38.582 38.000 0.183 0.000 1.409 30 I HN 0.377 nan 8.210 nan 0.000 0.494 31 E N 7.381 127.617 120.200 0.059 0.000 2.109 31 E HA 0.292 4.642 4.350 0.001 0.000 0.278 31 E C 0.002 176.565 176.600 -0.061 0.000 0.954 31 E CA -0.236 56.171 56.400 0.012 0.000 0.779 31 E CB 1.462 31.160 29.700 -0.002 0.000 1.093 31 E HN 0.599 nan 8.360 nan 0.000 0.401 32 L N 3.746 124.934 121.223 -0.058 0.000 2.959 32 L HA 0.321 4.662 4.340 0.001 0.000 0.259 32 L C 0.271 177.067 176.870 -0.124 0.000 1.185 32 L CA -0.194 54.589 54.840 -0.095 0.000 0.998 32 L CB 0.395 42.406 42.059 -0.080 0.000 1.337 32 L HN 0.504 nan 8.230 nan 0.000 0.555 33 I N 1.072 121.582 120.570 -0.101 0.000 2.587 33 I HA -0.046 4.125 4.170 0.001 0.000 0.284 33 I C 1.594 177.649 176.117 -0.103 0.000 1.134 33 I CA 0.052 61.289 61.300 -0.104 0.000 1.410 33 I CB 1.471 39.426 38.000 -0.074 0.000 1.392 33 I HN 0.176 nan 8.210 nan 0.000 0.545 34 A N 4.546 127.293 122.820 -0.122 0.000 2.067 34 A HA -0.130 4.190 4.320 0.001 0.000 0.219 34 A C 2.136 179.722 177.584 0.004 0.000 1.158 34 A CA 1.623 53.608 52.037 -0.086 0.000 0.661 34 A CB -0.373 18.512 19.000 -0.193 0.000 0.801 34 A HN 0.803 nan 8.150 nan 0.000 0.452 35 S N -0.693 114.998 115.700 -0.015 0.000 2.593 35 S HA 0.135 4.605 4.470 0.001 0.000 0.217 35 S C 0.353 174.937 174.600 -0.026 0.000 0.966 35 S CA -0.291 57.906 58.200 -0.004 0.000 0.914 35 S CB -0.036 63.187 63.200 0.038 0.000 0.776 35 S HN 0.575 nan 8.310 nan 0.000 0.523 36 E N 1.437 121.607 120.200 -0.049 0.000 2.277 36 E HA 0.478 4.828 4.350 0.001 0.000 0.274 36 E C -0.620 175.877 176.600 -0.172 0.000 1.022 36 E CA -0.554 55.793 56.400 -0.089 0.000 0.853 36 E CB 0.817 30.433 29.700 -0.140 0.000 1.086 36 E HN 0.220 nan 8.360 nan 0.000 0.397 37 N N 0.565 119.131 118.700 -0.222 0.000 3.106 37 N HA 0.265 5.005 4.740 0.001 0.000 0.253 37 N C -1.959 173.315 175.510 -0.392 0.000 1.506 37 N CA -0.519 52.347 53.050 -0.307 0.000 0.876 37 N CB 1.057 39.508 38.487 -0.059 0.000 1.452 37 N HN 0.257 nan 8.380 nan 0.000 0.542 38 Y N 0.118 120.450 120.300 0.053 0.000 2.376 38 Y HA 0.323 4.873 4.550 0.001 0.000 0.326 38 Y C 0.844 176.815 175.900 0.119 0.000 0.970 38 Y CA -0.509 57.640 58.100 0.082 0.000 1.248 38 Y CB 1.353 39.773 38.460 -0.067 0.000 1.117 38 Y HN 0.248 nan 8.280 nan 0.000 0.476 39 T N 2.047 116.785 114.554 0.307 0.000 2.868 39 T HA 0.299 4.649 4.350 0.001 0.000 0.292 39 T C 0.497 175.362 174.700 0.275 0.000 1.028 39 T CA -0.460 61.772 62.100 0.220 0.000 1.059 39 T CB 0.363 69.321 68.868 0.150 0.000 0.991 39 T HN 0.759 nan 8.240 nan 0.000 0.531 40 S N 3.316 119.124 115.700 0.181 0.000 2.600 40 S HA 0.285 4.756 4.470 0.001 0.000 0.265 40 S C -1.746 172.945 174.600 0.153 0.000 1.325 40 S CA -1.028 57.284 58.200 0.187 0.000 1.002 40 S CB 0.617 63.880 63.200 0.106 0.000 0.921 40 S HN 0.526 nan 8.310 nan 0.000 0.554 41 P HA -0.035 nan 4.420 nan 0.000 0.221 41 P C 1.242 178.564 177.300 0.037 0.000 1.145 41 P CA 1.027 64.157 63.100 0.051 0.000 0.795 41 P CB 0.052 31.788 31.700 0.060 0.000 0.775 42 R N -0.859 119.670 120.500 0.047 0.000 2.090 42 R HA 0.030 4.370 4.340 0.001 0.000 0.228 42 R C 1.031 177.349 176.300 0.029 0.000 1.110 42 R CA 0.469 56.588 56.100 0.032 0.000 0.973 42 R CB -0.921 29.396 30.300 0.029 0.000 0.869 42 R HN 0.108 nan 8.270 nan 0.000 0.440 46 A N 1.442 124.284 122.820 0.037 0.000 1.908 46 A HA -0.206 4.114 4.320 0.001 0.000 0.218 46 A C 1.794 179.431 177.584 0.087 0.000 1.181 46 A CA 1.854 53.921 52.037 0.051 0.000 0.627 46 A CB -0.528 18.494 19.000 0.037 0.000 0.818 46 A HN 0.558 nan 8.150 nan 0.000 0.445 47 Q N -1.044 118.804 119.800 0.080 0.000 2.291 47 Q HA -0.062 4.278 4.340 0.001 0.000 0.205 47 Q C 1.721 177.831 176.000 0.183 0.000 0.970 47 Q CA 0.864 56.752 55.803 0.141 0.000 0.876 47 Q CB -0.235 28.543 28.738 0.066 0.000 0.935 47 Q HN 0.669 nan 8.270 nan 0.000 0.455 48 G N 0.733 109.589 108.800 0.094 0.000 3.141 48 G HA2 0.017 3.977 3.960 0.001 0.000 0.218 48 G HA3 0.017 3.977 3.960 0.001 0.000 0.218 48 G C 0.402 175.319 174.900 0.029 0.000 1.170 48 G CA 0.091 45.224 45.100 0.056 0.000 0.769 48 G HN 0.274 nan 8.290 nan 0.000 0.546 49 S N -1.175 114.550 115.700 0.041 0.000 2.707 49 S HA 0.253 4.723 4.470 0.001 0.000 0.276 49 S C 1.031 175.617 174.600 -0.023 0.000 1.179 49 S CA -0.446 57.763 58.200 0.016 0.000 0.992 49 S CB 1.436 64.658 63.200 0.036 0.000 1.030 49 S HN 0.175 nan 8.310 nan 0.000 0.554 50 Q N -0.483 119.303 119.800 -0.023 0.000 2.500 50 Q HA 0.030 4.370 4.340 0.001 0.000 0.213 50 Q C 1.229 177.204 176.000 -0.042 0.000 0.974 50 Q CA 0.375 56.154 55.803 -0.041 0.000 0.918 50 Q CB -0.542 28.181 28.738 -0.025 0.000 0.980 50 Q HN 0.590 nan 8.270 nan 0.000 0.505 51 L N -0.233 120.983 121.223 -0.010 0.000 2.353 51 L HA -0.162 4.179 4.340 0.001 0.000 0.220 51 L C 2.333 179.188 176.870 -0.025 0.000 1.133 51 L CA 1.556 56.410 54.840 0.022 0.000 0.798 51 L CB -0.858 41.253 42.059 0.086 0.000 0.922 51 L HN 0.161 nan 8.230 nan 0.000 0.445 52 T N -0.756 113.657 114.554 -0.236 0.000 2.897 52 T HA -0.146 4.204 4.350 0.001 0.000 0.271 52 T C 1.633 176.221 174.700 -0.187 0.000 1.084 52 T CA 1.324 63.115 62.100 -0.515 0.000 1.123 52 T CB -0.245 68.157 68.868 -0.776 0.000 0.865 52 T HN 0.381 nan 8.240 nan 0.000 0.496 53 N N 0.910 119.550 118.700 -0.099 0.000 2.467 53 N HA 0.072 4.813 4.740 0.001 0.000 0.184 53 N C 0.531 176.048 175.510 0.012 0.000 1.106 53 N CA 0.250 53.275 53.050 -0.042 0.000 0.892 53 N CB 0.095 38.560 38.487 -0.038 0.000 0.969 53 N HN 0.483 nan 8.380 nan 0.000 0.454 54 K N 0.748 121.165 120.400 0.030 0.000 2.249 54 K HA 0.037 4.358 4.320 0.001 0.000 0.280 54 K C -0.277 176.387 176.600 0.107 0.000 1.033 54 K CA -0.358 55.972 56.287 0.071 0.000 0.946 54 K CB 0.670 33.204 32.500 0.057 0.000 1.005 54 K HN 0.004 nan 8.250 nan 0.000 0.469 73 V N 1.112 121.029 119.914 0.005 0.000 2.324 73 V HA -0.248 3.873 4.120 0.001 0.000 0.250 73 V C 2.399 178.493 176.094 0.001 0.000 1.060 73 V CA 1.982 64.284 62.300 0.003 0.000 1.042 73 V CB -0.522 31.304 31.823 0.004 0.000 0.650 73 V HN 0.261 nan 8.190 nan 0.000 0.450 74 V N -0.345 119.572 119.914 0.005 0.000 2.295 74 V HA -0.316 3.805 4.120 0.001 0.000 0.246 74 V C 2.430 178.523 176.094 -0.001 0.000 1.049 74 V CA 2.419 64.722 62.300 0.005 0.000 1.024 74 V CB -0.605 31.227 31.823 0.015 0.000 0.648 74 V HN 0.661 nan 8.190 nan 0.000 0.447 75 E N -0.342 119.857 120.200 -0.001 0.000 2.085 75 E HA -0.329 4.021 4.350 0.001 0.000 0.194 75 E C 2.269 178.855 176.600 -0.023 0.000 0.994 75 E CA 1.605 57.998 56.400 -0.011 0.000 0.801 75 E CB -0.080 29.615 29.700 -0.007 0.000 0.743 75 E HN 0.523 nan 8.360 nan 0.000 0.453 76 Q N 0.579 120.368 119.800 -0.019 0.000 2.084 76 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 76 Q C 2.135 178.119 176.000 -0.026 0.000 0.978 76 Q CA 1.369 57.158 55.803 -0.023 0.000 0.844 76 Q CB -0.266 28.464 28.738 -0.014 0.000 0.898 76 Q HN 0.382 nan 8.270 nan 0.000 0.426 77 L N -0.610 120.602 121.223 -0.020 0.000 2.012 77 L HA -0.210 4.131 4.340 0.001 0.000 0.210 77 L C 2.323 179.176 176.870 -0.029 0.000 1.073 77 L CA 1.215 56.043 54.840 -0.021 0.000 0.748 77 L CB -0.747 41.303 42.059 -0.015 0.000 0.891 77 L HN 0.284 nan 8.230 nan 0.000 0.431 78 A N 0.294 123.096 122.820 -0.029 0.000 1.877 78 A HA -0.204 4.117 4.320 0.001 0.000 0.216 78 A C 2.206 179.761 177.584 -0.049 0.000 1.186 78 A CA 1.649 53.665 52.037 -0.035 0.000 0.620 78 A CB -0.730 18.251 19.000 -0.032 0.000 0.822 78 A HN 0.334 nan 8.150 nan 0.000 0.443 79 I N 0.030 120.561 120.570 -0.065 0.000 2.118 79 I HA -0.306 3.864 4.170 0.001 0.000 0.241 79 I C 2.009 178.081 176.117 -0.076 0.000 1.070 79 I CA 1.818 63.060 61.300 -0.097 0.000 1.327 79 I CB -0.526 37.407 38.000 -0.111 0.000 1.034 79 I HN 0.276 nan 8.210 nan 0.000 0.405 80 D N 0.507 120.875 120.400 -0.053 0.000 2.117 80 D HA -0.151 4.490 4.640 0.001 0.000 0.197 80 D C 2.371 178.650 176.300 -0.035 0.000 0.987 80 D CA 1.257 55.234 54.000 -0.039 0.000 0.829 80 D CB -0.229 40.553 40.800 -0.029 0.000 0.961 80 D HN 0.301 nan 8.370 nan 0.000 0.460 81 R N 0.488 120.965 120.500 -0.038 0.000 2.090 81 R HA 0.088 4.429 4.340 0.001 0.000 0.228 81 R C 2.269 178.549 176.300 -0.032 0.000 1.110 81 R CA 1.013 57.087 56.100 -0.044 0.000 0.973 81 R CB -0.164 30.105 30.300 -0.052 0.000 0.869 81 R HN 0.083 nan 8.270 nan 0.000 0.440 82 A N 1.586 124.404 122.820 -0.004 0.000 1.902 82 A HA -0.180 4.140 4.320 0.001 0.000 0.217 82 A C 1.869 179.523 177.584 0.117 0.000 1.181 82 A CA 1.337 53.425 52.037 0.085 0.000 0.623 82 A CB -0.235 18.786 19.000 0.035 0.000 0.818 82 A HN 0.170 nan 8.150 nan 0.000 0.443 83 K N -0.685 119.728 120.400 0.021 0.000 2.057 83 K HA -0.175 4.145 4.320 0.001 0.000 0.207 83 K C 2.146 178.763 176.600 0.028 0.000 1.049 83 K CA 1.522 57.821 56.287 0.020 0.000 0.931 83 K CB -0.127 32.358 32.500 -0.025 0.000 0.714 83 K HN 0.707 nan 8.250 nan 0.000 0.440 84 E N 0.852 121.048 120.200 -0.006 0.000 2.072 84 E HA -0.195 4.155 4.350 0.001 0.000 0.191 84 E C 2.002 178.562 176.600 -0.066 0.000 0.985 84 E CA 0.697 57.080 56.400 -0.028 0.000 0.801 84 E CB 0.073 29.749 29.700 -0.041 0.000 0.750 84 E HN 0.078 nan 8.360 nan 0.000 0.452 85 L N -0.211 120.936 121.223 -0.127 0.000 2.093 85 L HA -0.056 4.285 4.340 0.001 0.000 0.208 85 L C 1.461 178.082 176.870 -0.415 0.000 1.085 85 L CA 1.646 56.290 54.840 -0.327 0.000 0.755 85 L CB -0.240 41.520 42.059 -0.498 0.000 0.904 85 L HN 0.142 nan 8.230 nan 0.000 0.435 86 F N -0.126 119.809 119.950 -0.026 0.000 2.695 86 F HA 0.412 4.939 4.527 0.001 0.000 0.303 86 F C 1.717 177.509 175.800 -0.014 0.000 1.091 86 F CA 0.238 58.229 58.000 -0.016 0.000 1.300 86 F CB -0.402 38.580 39.000 -0.031 0.000 1.071 86 F HN 0.128 nan 8.300 nan 0.000 0.578 87 G N 1.309 110.171 108.800 0.104 0.000 2.295 87 G HA2 -0.050 3.911 3.960 0.001 0.000 0.287 87 G HA3 -0.050 3.911 3.960 0.001 0.000 0.287 87 G C 0.087 175.028 174.900 0.069 0.000 1.055 87 G CA 0.104 45.245 45.100 0.069 0.000 0.922 87 G HN 0.660 nan 8.290 nan 0.000 0.503 88 A N -0.563 122.300 122.820 0.072 0.000 2.311 88 A HA 0.785 5.105 4.320 0.001 0.000 0.334 88 A C 0.800 178.400 177.584 0.028 0.000 1.139 88 A CA 0.295 52.359 52.037 0.044 0.000 0.830 88 A CB 0.997 20.012 19.000 0.025 0.000 1.234 88 A HN 0.699 nan 8.150 nan 0.000 0.483 89 D N -1.591 118.832 120.400 0.038 0.000 2.398 89 D HA 0.160 4.800 4.640 0.001 0.000 0.210 89 D C -0.432 175.872 176.300 0.006 0.000 1.094 89 D CA 0.206 54.237 54.000 0.052 0.000 0.839 89 D CB -0.003 40.868 40.800 0.119 0.000 0.963 89 D HN 0.347 nan 8.370 nan 0.000 0.506 90 Y N 0.764 120.891 120.300 -0.287 0.000 2.421 90 Y HA 0.633 5.183 4.550 0.001 0.000 0.339 90 Y C -1.807 173.913 175.900 -0.300 0.000 0.996 90 Y CA -1.250 56.555 58.100 -0.492 0.000 1.046 90 Y CB 1.798 39.530 38.460 -1.213 0.000 1.226 90 Y HN 0.080 nan 8.280 nan 0.000 0.445 91 A N 5.193 127.452 122.820 -0.936 0.000 2.486 91 A HA 0.568 4.889 4.320 0.001 0.000 0.300 91 A C -1.881 175.118 177.584 -0.976 0.000 1.048 91 A CA -0.897 50.642 52.037 -0.829 0.000 0.696 91 A CB 1.594 20.379 19.000 -0.359 0.000 1.278 91 A HN 0.709 nan 8.150 nan 0.000 0.405 92 N N 1.558 119.832 118.700 -0.710 0.000 2.399 92 N HA 0.359 5.099 4.740 0.001 0.000 0.280 92 N C 0.066 175.431 175.510 -0.242 0.000 1.008 92 N CA -0.050 52.755 53.050 -0.409 0.000 0.894 92 N CB 2.060 40.387 38.487 -0.266 0.000 1.273 92 N HN 0.838 nan 8.380 nan 0.000 0.486 93 V N 1.358 121.171 119.914 -0.168 0.000 3.542 93 V HA 0.215 4.335 4.120 0.001 0.000 0.296 93 V C 1.322 177.375 176.094 -0.069 0.000 1.364 93 V CA 0.356 62.591 62.300 -0.108 0.000 1.118 93 V CB -0.016 31.759 31.823 -0.079 0.000 0.972 93 V HN 0.543 nan 8.190 nan 0.000 0.430 94 Q N 0.825 120.577 119.800 -0.081 0.000 2.245 94 Q HA 0.151 4.492 4.340 0.001 0.000 0.201 94 Q C -1.506 174.407 176.000 -0.144 0.000 0.955 94 Q CA 0.026 55.812 55.803 -0.029 0.000 0.870 94 Q CB -0.932 27.831 28.738 0.042 0.000 0.945 94 Q HN 0.561 nan 8.270 nan 0.000 0.461 95 P HA -0.053 nan 4.420 nan 0.000 0.268 95 P C -0.532 176.694 177.300 -0.123 0.000 1.205 95 P CA 0.630 63.546 63.100 -0.306 0.000 0.771 95 P CB 0.517 32.080 31.700 -0.227 0.000 0.858 96 H N -0.330 118.723 119.070 -0.028 0.000 2.524 96 H HA 0.044 4.601 4.556 0.001 0.000 0.282 96 H C 0.789 176.106 175.328 -0.019 0.000 1.016 96 H CA 0.414 56.465 56.048 0.006 0.000 1.270 96 H CB 0.309 30.095 29.762 0.041 0.000 1.394 96 H HN 0.454 nan 8.280 nan 0.000 0.568 97 S N -1.994 113.748 115.700 0.070 0.000 2.615 97 S HA 0.347 4.817 4.470 0.001 0.000 0.269 97 S C 1.171 175.780 174.600 0.015 0.000 1.161 97 S CA -0.492 57.735 58.200 0.045 0.000 0.817 97 S CB 1.224 64.454 63.200 0.050 0.000 1.131 97 S HN 0.121 nan 8.310 nan 0.000 0.467 98 G N 1.261 110.079 108.800 0.030 0.000 2.418 98 G HA2 -0.101 3.859 3.960 0.001 0.000 0.217 98 G HA3 -0.101 3.859 3.960 0.001 0.000 0.217 98 G C 1.305 176.216 174.900 0.019 0.000 1.158 98 G CA 1.184 46.289 45.100 0.008 0.000 0.771 98 G HN 0.757 nan 8.290 nan 0.000 0.545 99 S N -0.142 115.583 115.700 0.041 0.000 2.370 99 S HA -0.162 4.308 4.470 0.001 0.000 0.226 99 S C 2.248 176.885 174.600 0.061 0.000 1.033 99 S CA 1.481 59.721 58.200 0.067 0.000 1.011 99 S CB -0.270 62.970 63.200 0.065 0.000 0.852 99 S HN 0.562 nan 8.310 nan 0.000 0.457 100 Q N 0.501 120.311 119.800 0.016 0.000 2.119 100 Q HA -0.087 4.253 4.340 0.001 0.000 0.201 100 Q C 2.254 178.233 176.000 -0.035 0.000 0.972 100 Q CA 1.203 57.002 55.803 -0.006 0.000 0.847 100 Q CB -0.275 28.413 28.738 -0.083 0.000 0.903 100 Q HN 0.568 nan 8.270 nan 0.000 0.433 101 A N 1.219 123.993 122.820 -0.078 0.000 1.877 101 A HA -0.242 4.078 4.320 0.001 0.000 0.216 101 A C 1.742 179.213 177.584 -0.189 0.000 1.186 101 A CA 1.768 53.728 52.037 -0.129 0.000 0.620 101 A CB -0.686 18.256 19.000 -0.096 0.000 0.822 101 A HN 0.429 nan 8.150 nan 0.000 0.443 102 N N -0.872 117.747 118.700 -0.135 0.000 2.084 102 N HA -0.145 4.595 4.740 0.001 0.000 0.190 102 N C 1.382 176.443 175.510 -0.747 0.000 1.030 102 N CA 1.554 54.401 53.050 -0.339 0.000 0.849 102 N CB -0.691 37.776 38.487 -0.033 0.000 1.012 102 N HN 0.527 nan 8.380 nan 0.000 0.423 103 F N 1.556 121.280 119.950 -0.377 0.000 2.161 103 F HA -0.112 4.415 4.527 0.000 0.000 0.300 103 F C 2.121 177.790 175.800 -0.219 0.000 1.089 103 F CA 1.289 59.196 58.000 -0.155 0.000 1.282 103 F CB -0.409 38.585 39.000 -0.009 0.000 1.010 103 F HN 0.051 nan 8.300 nan 0.000 0.485 104 A N -0.265 122.414 122.820 -0.234 0.000 1.902 104 A HA -0.133 4.187 4.320 0.001 0.000 0.217 104 A C 2.317 179.642 177.584 -0.430 0.000 1.181 104 A CA 1.975 53.826 52.037 -0.309 0.000 0.623 104 A CB -1.364 17.495 19.000 -0.234 0.000 0.818 104 A HN 0.270 nan 8.150 nan 0.000 0.443 105 V N -1.033 118.526 119.914 -0.591 0.000 2.358 105 V HA -0.259 3.861 4.120 0.001 0.000 0.246 105 V C 2.435 178.181 176.094 -0.579 0.000 1.047 105 V CA 1.897 63.774 62.300 -0.704 0.000 1.035 105 V CB -1.097 30.012 31.823 -1.189 0.000 0.658 105 V HN 0.649 nan 8.190 nan 0.000 0.452 106 Y N 1.508 121.520 120.300 -0.480 0.000 2.145 106 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 106 Y C 2.974 178.627 175.900 -0.410 0.000 1.145 106 Y CA 1.566 59.378 58.100 -0.479 0.000 1.148 106 Y CB -1.777 36.419 38.460 -0.440 0.000 0.981 106 Y HN 0.480 nan 8.280 nan 0.000 0.507 107 T N -2.605 111.766 114.554 -0.304 0.000 3.023 107 T HA 0.093 4.444 4.350 0.001 0.000 0.266 107 T C 2.085 176.661 174.700 -0.206 0.000 1.093 107 T CA 0.749 62.689 62.100 -0.267 0.000 1.129 107 T CB -0.544 68.031 68.868 -0.488 0.000 0.899 107 T HN 0.246 nan 8.240 nan 0.000 0.491 108 A N 1.587 124.254 122.820 -0.255 0.000 1.897 108 A HA 0.312 4.632 4.320 0.001 0.000 0.215 108 A C 2.263 179.709 177.584 -0.230 0.000 1.181 108 A CA 1.085 52.986 52.037 -0.226 0.000 0.620 108 A CB -0.525 18.317 19.000 -0.263 0.000 0.821 108 A HN 0.548 nan 8.150 nan 0.000 0.443 109 L N -1.359 119.684 121.223 -0.300 0.000 2.609 109 L HA 0.326 4.666 4.340 0.001 0.000 0.230 109 L C 0.012 176.764 176.870 -0.198 0.000 1.087 109 L CA -0.162 54.460 54.840 -0.364 0.000 0.874 109 L CB 0.035 41.653 42.059 -0.736 0.000 1.114 109 L HN 0.166 nan 8.230 nan 0.000 0.488 110 L N -0.120 121.016 121.223 -0.145 0.000 2.322 110 L HA 0.447 4.787 4.340 0.001 0.000 0.269 110 L C -0.367 176.551 176.870 0.080 0.000 1.012 110 L CA -0.761 54.051 54.840 -0.046 0.000 0.815 110 L CB 1.415 43.346 42.059 -0.214 0.000 1.295 110 L HN -0.035 nan 8.230 nan 0.000 0.438 111 Q N 1.058 120.938 119.800 0.132 0.000 2.274 111 Q HA 0.422 4.762 4.340 0.001 0.000 0.260 111 Q C -2.386 173.737 176.000 0.205 0.000 0.974 111 Q CA -2.215 53.669 55.803 0.135 0.000 0.876 111 Q CB 1.403 30.184 28.738 0.072 0.000 1.297 111 Q HN 0.217 nan 8.270 nan 0.000 0.446 112 P HA -0.102 nan 4.420 nan 0.000 0.263 112 P C 0.669 177.949 177.300 -0.033 0.000 1.168 112 P CA 1.607 64.641 63.100 -0.109 0.000 0.759 112 P CB 0.263 31.896 31.700 -0.112 0.000 0.782 113 G N 1.672 110.428 108.800 -0.074 0.000 2.184 113 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 113 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 113 G C 0.146 175.099 174.900 0.088 0.000 0.975 113 G CA -0.064 45.040 45.100 0.006 0.000 0.642 113 G HN 0.500 nan 8.290 nan 0.000 0.536 114 D N 0.898 121.409 120.400 0.186 0.000 2.382 114 D HA 0.434 5.075 4.640 0.001 0.000 0.240 114 D C 0.869 177.249 176.300 0.133 0.000 1.146 114 D CA 0.729 54.820 54.000 0.152 0.000 0.897 114 D CB 0.653 41.541 40.800 0.147 0.000 1.197 114 D HN 0.118 nan 8.370 nan 0.000 0.432 115 T N 0.823 115.424 114.554 0.079 0.000 2.845 115 T HA 0.451 4.801 4.350 0.001 0.000 0.288 115 T C -0.003 174.723 174.700 0.043 0.000 0.980 115 T CA -0.555 61.578 62.100 0.054 0.000 1.071 115 T CB 1.044 69.939 68.868 0.045 0.000 0.941 115 T HN -0.019 nan 8.240 nan 0.000 0.487 116 V N 3.658 123.587 119.914 0.026 0.000 2.789 116 V HA 0.560 4.681 4.120 0.001 0.000 0.311 116 V C -0.873 175.252 176.094 0.052 0.000 1.073 116 V CA -0.965 61.348 62.300 0.022 0.000 0.921 116 V CB 2.140 33.926 31.823 -0.061 0.000 1.009 116 V HN 0.668 nan 8.190 nan 0.000 0.426 117 L N 3.507 124.794 121.223 0.106 0.000 2.313 117 L HA 0.977 5.318 4.340 0.001 0.000 0.283 117 L C 0.162 177.176 176.870 0.239 0.000 1.013 117 L CA 0.532 55.473 54.840 0.168 0.000 0.816 117 L CB 1.169 43.340 42.059 0.186 0.000 1.236 117 L HN 0.799 nan 8.230 nan 0.000 0.419 140 Y N -0.088 120.184 120.300 -0.047 0.000 2.425 140 Y HA 0.472 5.022 4.550 0.001 0.000 0.344 140 Y C 0.265 176.131 175.900 -0.057 0.000 0.969 140 Y CA -1.508 56.554 58.100 -0.063 0.000 1.052 140 Y CB 0.975 39.366 38.460 -0.114 0.000 1.215 140 Y HN -0.080 nan 8.280 nan 0.000 0.451 141 N N 3.665 122.421 118.700 0.093 0.000 2.399 141 N HA 0.054 4.794 4.740 0.001 0.000 0.284 141 N C -0.856 174.667 175.510 0.022 0.000 1.283 141 N CA 0.066 53.136 53.050 0.033 0.000 0.972 141 N CB -0.058 38.440 38.487 0.018 0.000 1.328 141 N HN 0.684 nan 8.380 nan 0.000 0.486 142 I N 2.472 123.044 120.570 0.004 0.000 2.336 142 I HA 0.434 4.605 4.170 0.001 0.000 0.292 142 I C -1.007 175.084 176.117 -0.043 0.000 0.991 142 I CA -0.828 60.466 61.300 -0.011 0.000 1.227 142 I CB 1.114 39.108 38.000 -0.009 0.000 1.366 142 I HN 0.022 nan 8.210 nan 0.000 0.466 143 V N 8.977 128.866 119.914 -0.042 0.000 2.347 143 V HA 0.472 4.593 4.120 0.001 0.000 0.280 143 V C -2.083 174.012 176.094 0.001 0.000 1.021 143 V CA -1.392 60.872 62.300 -0.061 0.000 0.847 143 V CB 0.974 32.735 31.823 -0.103 0.000 0.990 143 V HN 0.713 nan 8.190 nan 0.000 0.444 144 P HA 0.392 nan 4.420 nan 0.000 0.286 144 P C -1.519 175.778 177.300 -0.004 0.000 1.261 144 P CA -0.492 62.568 63.100 -0.066 0.000 0.821 144 P CB 0.945 32.581 31.700 -0.106 0.000 1.013 145 Y N -0.836 119.408 120.300 -0.094 0.000 2.352 145 Y HA 0.788 5.339 4.550 0.001 0.000 0.339 145 Y C 0.015 175.807 175.900 -0.180 0.000 0.992 145 Y CA -1.358 56.675 58.100 -0.112 0.000 1.100 145 Y CB 1.262 39.663 38.460 -0.099 0.000 1.192 145 Y HN 0.478 nan 8.280 nan 0.000 0.458 146 G N 5.735 114.509 108.800 -0.044 0.000 2.588 146 G HA2 0.427 4.387 3.960 0.001 0.000 0.312 146 G HA3 0.427 4.387 3.960 0.001 0.000 0.312 146 G C -0.875 173.960 174.900 -0.109 0.000 1.257 146 G CA -0.934 44.075 45.100 -0.151 0.000 0.994 146 G HN 1.067 nan 8.290 nan 0.000 0.498 147 I N 2.478 122.948 120.570 -0.166 0.000 2.948 147 I HA -0.034 4.137 4.170 0.001 0.000 0.303 147 I C 0.168 176.245 176.117 -0.067 0.000 1.224 147 I CA -0.381 60.849 61.300 -0.118 0.000 1.442 147 I CB 0.628 38.547 38.000 -0.135 0.000 1.328 147 I HN 0.531 nan 8.210 nan 0.000 0.578 148 D N 5.929 126.305 120.400 -0.039 0.000 2.398 148 D HA -0.048 4.592 4.640 0.001 0.000 0.264 148 D C 0.830 177.128 176.300 -0.003 0.000 1.263 148 D CA -0.207 53.780 54.000 -0.022 0.000 1.037 148 D CB 0.142 40.931 40.800 -0.019 0.000 1.101 148 D HN 0.692 nan 8.370 nan 0.000 0.551 149 E N -0.616 119.584 120.200 -0.001 0.000 2.204 149 E HA -0.190 4.160 4.350 0.001 0.000 0.194 149 E C 1.571 178.180 176.600 0.016 0.000 0.989 149 E CA 1.225 57.630 56.400 0.007 0.000 0.824 149 E CB -0.314 29.388 29.700 0.003 0.000 0.756 149 E HN 0.346 nan 8.360 nan 0.000 0.477 150 S N 0.489 116.197 115.700 0.014 0.000 2.469 150 S HA -0.007 4.463 4.470 0.001 0.000 0.238 150 S C 1.870 176.494 174.600 0.041 0.000 0.998 150 S CA 0.570 58.782 58.200 0.020 0.000 0.957 150 S CB -0.630 62.579 63.200 0.014 0.000 0.764 150 S HN 0.679 nan 8.310 nan 0.000 0.514 151 G N 1.126 109.961 108.800 0.058 0.000 2.179 151 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 151 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 151 G C -0.153 174.874 174.900 0.212 0.000 1.010 151 G CA 0.503 45.673 45.100 0.117 0.000 0.736 151 G HN 0.633 nan 8.290 nan 0.000 0.513 152 K N -0.199 120.285 120.400 0.139 0.000 2.316 152 K HA 0.564 4.884 4.320 0.001 0.000 0.251 152 K C 0.366 176.959 176.600 -0.012 0.000 0.934 152 K CA -1.135 55.245 56.287 0.155 0.000 0.802 152 K CB 2.237 34.786 32.500 0.081 0.000 1.171 152 K HN 0.158 nan 8.250 nan 0.000 0.426 153 I N 1.955 122.437 120.570 -0.146 0.000 2.683 153 I HA -0.099 4.072 4.170 0.001 0.000 0.286 153 I C 0.382 176.213 176.117 -0.477 0.000 1.175 153 I CA 0.340 61.384 61.300 -0.426 0.000 1.429 153 I CB 0.198 37.771 38.000 -0.712 0.000 1.371 153 I HN 0.463 nan 8.210 nan 0.000 0.569 154 D N 6.609 126.788 120.400 -0.369 0.000 2.428 154 D HA 0.104 4.745 4.640 0.001 0.000 0.221 154 D C 0.505 176.613 176.300 -0.320 0.000 1.123 154 D CA -0.218 53.628 54.000 -0.257 0.000 0.869 154 D CB 0.563 41.288 40.800 -0.127 0.000 1.032 154 D HN 0.286 nan 8.370 nan 0.000 0.506 155 Y N 1.576 121.814 120.300 -0.103 0.000 2.293 155 Y HA -0.110 4.440 4.550 0.001 0.000 0.291 155 Y C 1.994 177.829 175.900 -0.108 0.000 1.137 155 Y CA 0.776 58.798 58.100 -0.129 0.000 1.202 155 Y CB 0.071 38.464 38.460 -0.112 0.000 0.990 155 Y HN 0.425 nan 8.280 nan 0.000 0.537 156 D N 0.102 120.528 120.400 0.043 0.000 2.178 156 D HA -0.123 4.518 4.640 0.001 0.000 0.202 156 D C 1.092 177.375 176.300 -0.027 0.000 0.974 156 D CA 0.911 54.916 54.000 0.007 0.000 0.841 156 D CB -0.053 40.751 40.800 0.006 0.000 0.953 156 D HN 0.345 nan 8.370 nan 0.000 0.478 160 K N 0.694 121.073 120.400 -0.035 0.000 2.032 160 K HA -0.062 4.258 4.320 0.001 0.000 0.209 160 K C 1.747 178.315 176.600 -0.054 0.000 1.048 160 K CA 2.058 58.319 56.287 -0.043 0.000 0.927 160 K CB -0.363 32.116 32.500 -0.036 0.000 0.712 160 K HN 0.487 nan 8.250 nan 0.000 0.441 161 L N 0.421 121.639 121.223 -0.009 0.000 2.046 161 L HA -0.143 4.198 4.340 0.001 0.000 0.208 161 L C 2.709 179.625 176.870 0.076 0.000 1.077 161 L CA 1.261 56.145 54.840 0.073 0.000 0.747 161 L CB -0.584 41.568 42.059 0.155 0.000 0.896 161 L HN 0.321 nan 8.230 nan 0.000 0.432 162 A N 0.199 123.043 122.820 0.040 0.000 1.902 162 A HA -0.202 4.119 4.320 0.001 0.000 0.217 162 A C 2.305 179.900 177.584 0.018 0.000 1.181 162 A CA 1.699 53.762 52.037 0.044 0.000 0.623 162 A CB -0.294 18.719 19.000 0.021 0.000 0.818 162 A HN 0.346 nan 8.150 nan 0.000 0.443 163 K N -0.817 119.571 120.400 -0.020 0.000 2.243 163 K HA -0.023 4.297 4.320 0.001 0.000 0.201 163 K C 2.006 178.568 176.600 -0.065 0.000 1.051 163 K CA 1.066 57.334 56.287 -0.032 0.000 0.970 163 K CB 0.047 32.528 32.500 -0.032 0.000 0.755 163 K HN 0.684 nan 8.250 nan 0.000 0.465 164 E N 0.340 120.458 120.200 -0.136 0.000 2.033 164 E HA -0.143 4.208 4.350 0.001 0.000 0.189 164 E C 1.647 178.118 176.600 -0.215 0.000 0.979 164 E CA 0.936 57.191 56.400 -0.241 0.000 0.802 164 E CB 0.227 29.652 29.700 -0.458 0.000 0.763 164 E HN 0.337 nan 8.360 nan 0.000 0.449 165 H N 0.298 119.374 119.070 0.011 0.000 2.525 165 H HA 0.168 4.724 4.556 0.001 0.000 0.275 165 H C 0.240 175.579 175.328 0.018 0.000 0.984 165 H CA 0.767 56.825 56.048 0.016 0.000 1.264 165 H CB 0.324 30.099 29.762 0.022 0.000 1.432 165 H HN 0.100 nan 8.280 nan 0.000 0.549 166 K N 0.604 121.071 120.400 0.112 0.000 3.244 166 K HA -0.099 4.221 4.320 0.001 0.000 0.270 166 K C -2.553 174.093 176.600 0.076 0.000 1.016 166 K CA 0.095 56.423 56.287 0.068 0.000 0.754 166 K CB -1.088 31.437 32.500 0.042 0.000 1.326 166 K HN 0.374 nan 8.250 nan 0.000 0.465 167 P HA -0.031 nan 4.420 nan 0.000 0.270 167 P C 0.007 177.348 177.300 0.069 0.000 1.223 167 P CA 0.045 63.194 63.100 0.082 0.000 0.785 167 P CB 0.815 32.572 31.700 0.093 0.000 0.923 171 I N 4.709 125.427 120.570 0.247 0.000 2.339 171 I HA 0.575 4.746 4.170 0.001 0.000 0.290 171 I C 0.667 176.899 176.117 0.191 0.000 0.994 171 I CA -0.290 61.109 61.300 0.165 0.000 1.191 171 I CB 1.686 39.776 38.000 0.151 0.000 1.343 171 I HN 0.655 nan 8.210 nan 0.000 0.458 172 G N 3.409 112.289 108.800 0.134 0.000 2.471 172 G HA2 0.737 4.697 3.960 0.001 0.000 0.332 172 G HA3 0.737 4.697 3.960 0.001 0.000 0.332 172 G C -0.265 174.769 174.900 0.224 0.000 1.176 172 G CA -0.779 44.517 45.100 0.327 0.000 0.949 172 G HN 0.983 nan 8.290 nan 0.000 0.488 173 G N -1.226 107.822 108.800 0.414 0.000 3.233 173 G HA2 0.429 4.389 3.960 0.001 0.000 0.686 173 G HA3 0.429 4.389 3.960 0.001 0.000 0.686 173 G C -1.152 173.969 174.900 0.368 0.000 1.153 173 G CA -0.232 45.088 45.100 0.367 0.000 0.853 173 G HN 1.686 nan 8.290 nan 0.000 0.582 174 F N 2.282 122.357 119.950 0.209 0.000 2.665 174 F HA 0.638 5.166 4.527 0.001 0.000 0.308 174 F C 1.134 176.983 175.800 0.081 0.000 1.112 174 F CA 0.137 58.207 58.000 0.117 0.000 0.972 174 F CB 1.530 40.527 39.000 -0.006 0.000 1.295 174 F HN 0.944 nan 8.300 nan 0.000 0.440 175 S N 2.338 117.295 115.700 -1.239 0.000 2.461 175 S HA 0.180 4.651 4.470 0.001 0.000 0.228 175 S C 1.063 175.054 174.600 -1.016 0.000 1.005 175 S CA 0.703 58.055 58.200 -1.414 0.000 0.942 175 S CB -0.024 62.377 63.200 -1.331 0.000 0.776 175 S HN 0.960 nan 8.310 nan 0.000 0.514 176 A N -0.286 121.985 122.820 -0.916 0.000 2.589 176 A HA 0.467 4.788 4.320 0.001 0.000 0.283 176 A C -0.232 177.343 177.584 -0.014 0.000 1.187 176 A CA -0.527 51.286 52.037 -0.372 0.000 0.957 176 A CB -0.138 18.715 19.000 -0.244 0.000 1.175 176 A HN 0.471 nan 8.150 nan 0.000 0.532 177 Y N 1.665 121.942 120.300 -0.039 0.000 2.350 177 Y HA 0.358 4.909 4.550 0.001 0.000 0.340 177 Y C 1.326 177.257 175.900 0.051 0.000 1.006 177 Y CA -0.544 57.624 58.100 0.113 0.000 1.166 177 Y CB 1.339 39.947 38.460 0.247 0.000 1.168 177 Y HN 0.204 nan 8.280 nan 0.000 0.502 178 S N 2.293 117.686 115.700 -0.510 0.000 2.556 178 S HA 0.314 4.784 4.470 0.001 0.000 0.216 178 S C 0.819 175.184 174.600 -0.391 0.000 0.970 178 S CA 0.098 58.098 58.200 -0.334 0.000 0.912 178 S CB -0.180 62.913 63.200 -0.179 0.000 0.790 178 S HN 0.766 nan 8.310 nan 0.000 0.504 179 G N 1.423 109.658 108.800 -0.942 0.000 2.522 179 G HA2 0.557 4.517 3.960 0.001 0.000 0.304 179 G HA3 0.557 4.517 3.960 0.001 0.000 0.304 179 G C -0.157 174.760 174.900 0.029 0.000 1.210 179 G CA -0.354 44.462 45.100 -0.472 0.000 0.960 179 G HN 0.680 nan 8.290 nan 0.000 0.497 180 V N -1.848 118.104 119.914 0.064 0.000 2.834 180 V HA 0.665 4.785 4.120 0.001 0.000 0.301 180 V C 0.028 176.119 176.094 -0.005 0.000 1.066 180 V CA -0.824 61.422 62.300 -0.090 0.000 1.052 180 V CB 1.266 32.925 31.823 -0.272 0.000 1.021 180 V HN 0.427 nan 8.190 nan 0.000 0.480 181 V N 2.367 122.096 119.914 -0.308 0.000 2.513 181 V HA 0.367 4.487 4.120 0.001 0.000 0.299 181 V C -0.150 175.486 176.094 -0.764 0.000 1.035 181 V CA -0.318 61.676 62.300 -0.510 0.000 0.889 181 V CB 1.554 32.778 31.823 -0.999 0.000 0.988 181 V HN 1.017 nan 8.190 nan 0.000 0.440 182 D N 3.285 123.460 120.400 -0.376 0.000 2.483 182 D HA 0.128 4.768 4.640 0.001 0.000 0.220 182 D C 0.695 176.778 176.300 -0.361 0.000 1.173 182 D CA -0.148 53.587 54.000 -0.442 0.000 0.964 182 D CB 0.301 40.757 40.800 -0.574 0.000 1.046 182 D HN 0.578 nan 8.370 nan 0.000 0.517 183 W N 2.743 123.965 121.300 -0.128 0.000 2.363 183 W HA -0.152 4.508 4.660 0.001 0.000 0.296 183 W C 2.391 178.746 176.519 -0.274 0.000 1.212 183 W CA 0.497 57.779 57.345 -0.106 0.000 1.260 183 W CB -0.210 29.252 29.460 0.004 0.000 1.131 183 W HN 0.455 nan 8.180 nan 0.000 0.530 184 A N 0.674 123.256 122.820 -0.397 0.000 1.883 184 A HA -0.170 4.150 4.320 0.001 0.000 0.217 184 A C 1.492 178.964 177.584 -0.185 0.000 1.186 184 A CA 1.438 53.213 52.037 -0.436 0.000 0.624 184 A CB -0.764 17.949 19.000 -0.479 0.000 0.822 184 A HN 0.088 nan 8.150 nan 0.000 0.444 188 E N 0.769 120.984 120.200 0.024 0.000 2.085 188 E HA -0.093 4.257 4.350 0.001 0.000 0.194 188 E C 1.641 178.249 176.600 0.013 0.000 0.994 188 E CA 1.992 58.396 56.400 0.007 0.000 0.801 188 E CB -0.107 29.576 29.700 -0.028 0.000 0.743 188 E HN 0.348 nan 8.360 nan 0.000 0.453 189 I N 1.155 121.732 120.570 0.013 0.000 2.142 189 I HA -0.298 3.872 4.170 0.001 0.000 0.240 189 I C 2.589 178.727 176.117 0.036 0.000 1.078 189 I CA 1.075 62.385 61.300 0.017 0.000 1.343 189 I CB -0.402 37.606 38.000 0.013 0.000 1.046 189 I HN 0.099 nan 8.210 nan 0.000 0.405 190 A N 0.536 123.397 122.820 0.067 0.000 1.883 190 A HA -0.277 4.044 4.320 0.001 0.000 0.217 190 A C 1.980 179.603 177.584 0.065 0.000 1.186 190 A CA 2.319 54.409 52.037 0.089 0.000 0.624 190 A CB -0.728 18.369 19.000 0.161 0.000 0.822 190 A HN 0.368 nan 8.150 nan 0.000 0.444 191 D N -0.131 120.312 120.400 0.072 0.000 2.178 191 D HA -0.126 4.515 4.640 0.001 0.000 0.201 191 D C 2.439 178.750 176.300 0.019 0.000 0.980 191 D CA 1.685 55.716 54.000 0.051 0.000 0.842 191 D CB -0.326 40.503 40.800 0.049 0.000 0.948 191 D HN 0.598 nan 8.370 nan 0.000 0.472 192 S N 0.448 116.157 115.700 0.015 0.000 2.419 192 S HA -0.142 4.328 4.470 0.001 0.000 0.233 192 S C 1.887 176.485 174.600 -0.003 0.000 1.016 192 S CA 0.828 59.030 58.200 0.003 0.000 0.974 192 S CB -0.557 62.643 63.200 -0.000 0.000 0.786 192 S HN 0.530 nan 8.310 nan 0.000 0.492 193 I N -3.457 117.113 120.570 -0.000 0.000 4.025 193 I HA 0.624 4.794 4.170 0.001 0.000 0.336 193 I C 1.138 177.240 176.117 -0.024 0.000 1.390 193 I CA -0.098 61.198 61.300 -0.007 0.000 1.099 193 I CB -0.061 37.942 38.000 0.005 0.000 1.049 193 I HN 0.271 nan 8.210 nan 0.000 0.394 194 G N 1.795 110.572 108.800 -0.038 0.000 2.176 194 G HA2 -0.172 3.788 3.960 0.001 0.000 0.252 194 G HA3 -0.172 3.788 3.960 0.001 0.000 0.252 194 G C 0.242 175.046 174.900 -0.160 0.000 1.024 194 G CA 0.140 45.186 45.100 -0.091 0.000 0.755 194 G HN 0.945 nan 8.290 nan 0.000 0.507 195 A N -0.803 121.954 122.820 -0.105 0.000 2.282 195 A HA 0.816 5.137 4.320 0.001 0.000 0.319 195 A C -0.029 177.450 177.584 -0.175 0.000 1.121 195 A CA -0.743 51.233 52.037 -0.102 0.000 0.836 195 A CB 0.763 19.781 19.000 0.029 0.000 1.146 195 A HN 0.552 nan 8.150 nan 0.000 0.494 196 Y N -0.014 120.220 120.300 -0.110 0.000 2.336 196 Y HA 0.370 4.920 4.550 0.001 0.000 0.331 196 Y C 0.267 176.254 175.900 0.144 0.000 1.211 196 Y CA 0.135 58.125 58.100 -0.184 0.000 1.346 196 Y CB 0.872 39.233 38.460 -0.166 0.000 1.271 196 Y HN 0.510 nan 8.280 nan 0.000 0.538 197 L N 5.350 126.925 121.223 0.587 0.000 2.280 197 L HA 0.437 4.777 4.340 0.001 0.000 0.287 197 L C -1.527 175.608 176.870 0.440 0.000 1.023 197 L CA -0.690 54.412 54.840 0.436 0.000 0.819 197 L CB 0.108 42.378 42.059 0.352 0.000 1.212 197 L HN 0.442 nan 8.230 nan 0.000 0.420 198 F N 6.461 126.526 119.950 0.192 0.000 2.427 198 F HA 0.675 5.202 4.527 0.001 0.000 0.346 198 F C -1.091 174.758 175.800 0.083 0.000 1.120 198 F CA -1.144 56.919 58.000 0.104 0.000 1.033 198 F CB 1.411 40.459 39.000 0.080 0.000 1.126 198 F HN 0.168 nan 8.300 nan 0.000 0.462 199 V N 6.479 126.296 119.914 -0.161 0.000 2.384 199 V HA 0.274 4.394 4.120 0.001 0.000 0.287 199 V C -0.258 175.511 176.094 -0.543 0.000 1.020 199 V CA -0.684 61.366 62.300 -0.418 0.000 0.850 199 V CB 1.319 32.846 31.823 -0.493 0.000 0.987 199 V HN 0.778 nan 8.190 nan 0.000 0.436 203 H N 0.422 119.470 119.070 -0.037 0.000 2.547 203 H HA 0.217 4.774 4.556 0.001 0.000 0.266 203 H C 1.225 176.548 175.328 -0.009 0.000 0.988 203 H CA 1.910 57.953 56.048 -0.009 0.000 1.147 203 H CB 0.569 30.331 29.762 -0.001 0.000 1.365 203 H HN 0.708 nan 8.280 nan 0.000 0.589 204 V N -3.969 115.935 119.914 -0.017 0.000 3.415 204 V HA 0.481 4.601 4.120 0.001 0.000 0.315 204 V C 1.816 177.855 176.094 -0.092 0.000 1.516 204 V CA 0.283 62.475 62.300 -0.179 0.000 1.122 204 V CB 0.063 31.681 31.823 -0.342 0.000 0.988 204 V HN 0.148 nan 8.190 nan 0.000 0.474 205 A N 1.850 124.657 122.820 -0.021 0.000 1.933 205 A HA 0.099 4.419 4.320 0.001 0.000 0.218 205 A C 2.221 179.955 177.584 0.250 0.000 1.175 205 A CA 2.335 54.451 52.037 0.133 0.000 0.628 205 A CB -1.009 18.046 19.000 0.090 0.000 0.814 205 A HN 0.870 nan 8.150 nan 0.000 0.444 206 G N -0.486 108.401 108.800 0.145 0.000 2.408 206 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 206 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 206 G C 1.403 176.395 174.900 0.154 0.000 1.150 206 G CA 1.054 46.307 45.100 0.256 0.000 0.776 206 G HN 0.376 nan 8.290 nan 0.000 0.542 207 L N 0.512 121.739 121.223 0.008 0.000 2.056 207 L HA 0.076 4.417 4.340 0.001 0.000 0.207 207 L C 2.756 179.729 176.870 0.171 0.000 1.078 207 L CA 0.927 55.785 54.840 0.030 0.000 0.749 207 L CB -0.381 41.664 42.059 -0.023 0.000 0.901 207 L HN 0.175 nan 8.230 nan 0.000 0.433 208 I N -0.574 120.140 120.570 0.241 0.000 2.208 208 I HA -0.345 3.825 4.170 0.001 0.000 0.245 208 I C 2.629 178.887 176.117 0.236 0.000 1.097 208 I CA 1.294 62.789 61.300 0.326 0.000 1.363 208 I CB -0.543 37.697 38.000 0.401 0.000 1.051 208 I HN 0.250 nan 8.210 nan 0.000 0.413 209 A N 0.564 123.486 122.820 0.170 0.000 1.933 209 A HA -0.104 4.216 4.320 0.001 0.000 0.218 209 A C 2.355 179.938 177.584 -0.002 0.000 1.175 209 A CA 1.796 53.738 52.037 -0.159 0.000 0.628 209 A CB -0.653 18.144 19.000 -0.338 0.000 0.814 209 A HN 0.449 nan 8.150 nan 0.000 0.444 210 A N -1.934 120.968 122.820 0.136 0.000 2.251 210 A HA 0.422 4.742 4.320 0.001 0.000 0.209 210 A C 1.724 179.363 177.584 0.092 0.000 1.187 210 A CA 1.137 53.255 52.037 0.136 0.000 0.823 210 A CB -0.883 18.188 19.000 0.119 0.000 0.846 210 A HN 1.890 nan 8.150 nan 0.000 0.486 211 G N -1.213 107.650 108.800 0.104 0.000 2.143 211 G HA2 -0.200 3.760 3.960 0.001 0.000 0.248 211 G HA3 -0.200 3.760 3.960 0.001 0.000 0.248 211 G C 0.678 175.643 174.900 0.108 0.000 0.991 211 G CA 0.792 45.954 45.100 0.104 0.000 0.689 211 G HN 1.690 nan 8.290 nan 0.000 0.522 212 V N -3.616 116.376 119.914 0.129 0.000 3.085 212 V HA 0.772 4.892 4.120 0.001 0.000 0.345 212 V C -0.165 176.059 176.094 0.218 0.000 1.397 212 V CA -0.328 62.045 62.300 0.122 0.000 1.165 212 V CB -0.342 31.522 31.823 0.068 0.000 1.153 212 V HN 0.892 nan 8.190 nan 0.000 0.495 213 Y N -0.014 120.350 120.300 0.108 0.000 2.558 213 Y HA 0.700 5.250 4.550 0.001 0.000 0.333 213 Y C -2.985 173.045 175.900 0.217 0.000 1.125 213 Y CA -2.051 56.139 58.100 0.150 0.000 1.039 213 Y CB 2.430 40.992 38.460 0.171 0.000 1.331 213 Y HN 0.040 nan 8.280 nan 0.000 0.456 214 P HA 0.020 nan 4.420 nan 0.000 0.262 214 P C -1.131 176.507 177.300 0.563 0.000 1.182 214 P CA 0.357 63.542 63.100 0.142 0.000 0.761 214 P CB 0.392 32.034 31.700 -0.097 0.000 0.795 215 N N 4.882 123.847 118.700 0.440 0.000 2.422 215 N HA 0.127 4.867 4.740 0.001 0.000 0.264 215 N C -1.603 174.065 175.510 0.262 0.000 1.063 215 N CA -2.296 50.957 53.050 0.339 0.000 0.959 215 N CB 0.535 39.167 38.487 0.241 0.000 1.087 215 N HN 0.208 nan 8.380 nan 0.000 0.483 216 P HA -0.018 nan 4.420 nan 0.000 0.230 216 P C 1.147 178.342 177.300 -0.175 0.000 1.168 216 P CA 0.276 63.042 63.100 -0.556 0.000 0.793 216 P CB 0.504 31.408 31.700 -1.326 0.000 0.851 217 V N 2.028 121.879 119.914 -0.104 0.000 2.324 217 V HA -0.145 3.975 4.120 0.001 0.000 0.250 217 V C -0.391 175.648 176.094 -0.092 0.000 1.060 217 V CA 2.462 64.720 62.300 -0.069 0.000 1.042 217 V CB -2.533 29.287 31.823 -0.004 0.000 0.650 217 V HN 0.199 nan 8.190 nan 0.000 0.450 218 P HA -0.056 nan 4.420 nan 0.000 0.237 218 P C 1.050 178.071 177.300 -0.466 0.000 1.178 218 P CA 1.333 64.221 63.100 -0.353 0.000 0.766 218 P CB -0.039 31.358 31.700 -0.506 0.000 0.876 219 H N -2.098 116.971 119.070 -0.001 0.000 2.927 219 H HA 0.391 4.947 4.556 0.001 0.000 0.255 219 H C 0.883 176.189 175.328 -0.037 0.000 0.974 219 H CA -0.053 55.999 56.048 0.007 0.000 1.199 219 H CB 0.118 29.942 29.762 0.103 0.000 1.447 219 H HN -0.004 nan 8.280 nan 0.000 0.467 220 A N 1.508 124.361 122.820 0.054 0.000 2.322 220 A HA 0.182 4.502 4.320 0.001 0.000 0.269 220 A C 0.818 178.401 177.584 -0.002 0.000 1.094 220 A CA -0.364 51.703 52.037 0.050 0.000 0.807 220 A CB 0.537 19.558 19.000 0.036 0.000 1.047 220 A HN 0.367 nan 8.150 nan 0.000 0.487 221 H N -0.068 119.093 119.070 0.151 0.000 2.423 221 H HA 0.081 4.637 4.556 0.001 0.000 0.297 221 H C 0.165 175.564 175.328 0.118 0.000 1.075 221 H CA 2.053 58.197 56.048 0.160 0.000 1.342 221 H CB 0.330 30.254 29.762 0.270 0.000 1.395 221 H HN 0.341 nan 8.280 nan 0.000 0.530 222 V N 0.475 120.524 119.914 0.225 0.000 3.077 222 V HA 0.377 4.498 4.120 0.001 0.000 0.299 222 V C -1.382 174.830 176.094 0.196 0.000 1.276 222 V CA -0.655 61.724 62.300 0.132 0.000 0.993 222 V CB 2.581 34.402 31.823 -0.003 0.000 1.076 222 V HN -0.112 nan 8.190 nan 0.000 0.434 223 V N 4.268 124.245 119.914 0.104 0.000 2.876 223 V HA 0.860 4.980 4.120 0.001 0.000 0.312 223 V C -0.004 176.131 176.094 0.068 0.000 1.085 223 V CA 0.027 62.370 62.300 0.072 0.000 0.945 223 V CB 2.537 34.291 31.823 -0.115 0.000 1.017 223 V HN 1.123 nan 8.190 nan 0.000 0.428 224 T N -0.700 113.925 114.554 0.118 0.000 2.916 224 T HA 0.846 5.197 4.350 0.001 0.000 0.292 224 T C -0.564 174.070 174.700 -0.108 0.000 1.064 224 T CA -0.737 61.370 62.100 0.012 0.000 1.011 224 T CB 2.145 71.090 68.868 0.130 0.000 1.152 224 T HN 0.846 nan 8.240 nan 0.000 0.510 225 T N 0.461 114.934 114.554 -0.134 0.000 2.840 225 T HA 0.629 4.980 4.350 0.001 0.000 0.317 225 T C -0.417 174.224 174.700 -0.099 0.000 1.401 225 T CA -0.270 61.740 62.100 -0.150 0.000 1.028 225 T CB 1.428 70.168 68.868 -0.213 0.000 1.317 225 T HN 1.212 nan 8.240 nan 0.000 0.495 226 T N 0.100 114.597 114.554 -0.096 0.000 2.816 226 T HA 0.438 4.788 4.350 0.001 0.000 0.282 226 T C 1.306 176.004 174.700 -0.004 0.000 0.993 226 T CA 0.233 62.319 62.100 -0.023 0.000 0.994 226 T CB 0.827 69.669 68.868 -0.042 0.000 1.025 226 T HN 0.779 nan 8.240 nan 0.000 0.529 227 T N -2.936 111.669 114.554 0.085 0.000 3.044 227 T HA 0.154 4.504 4.350 0.001 0.000 0.260 227 T C 0.926 175.702 174.700 0.126 0.000 1.019 227 T CA -0.199 61.951 62.100 0.085 0.000 0.921 227 T CB -0.421 68.487 68.868 0.067 0.000 1.053 227 T HN 0.917 nan 8.240 nan 0.000 0.533 228 H N 1.076 120.152 119.070 0.011 0.000 3.348 228 H HA 0.575 5.132 4.556 0.001 0.000 0.199 228 H C 0.450 175.791 175.328 0.023 0.000 1.596 228 H CA -0.298 55.761 56.048 0.018 0.000 1.703 228 H CB 0.275 30.040 29.762 0.005 0.000 1.296 228 H HN 0.076 nan 8.280 nan 0.000 0.970 229 K N -1.571 118.641 120.400 -0.315 0.000 1.909 229 K HA -0.254 4.066 4.320 0.001 0.000 0.242 229 K C 1.439 178.001 176.600 -0.062 0.000 1.617 229 K CA 1.705 57.850 56.287 -0.236 0.000 0.522 229 K CB -1.919 30.381 32.500 -0.334 0.000 0.770 229 K HN 0.817 nan 8.250 nan 0.000 0.792 230 T N -0.100 114.406 114.554 -0.080 0.000 3.072 230 T HA 0.036 4.386 4.350 0.001 0.000 0.266 230 T C 1.821 176.631 174.700 0.184 0.000 1.127 230 T CA 1.394 63.477 62.100 -0.028 0.000 1.107 230 T CB -0.113 68.606 68.868 -0.247 0.000 0.910 230 T HN 0.363 nan 8.240 nan 0.000 0.513 231 L N 0.382 121.714 121.223 0.181 0.000 2.395 231 L HA 0.305 4.646 4.340 0.001 0.000 0.218 231 L C 2.022 179.048 176.870 0.261 0.000 1.130 231 L CA 0.435 55.444 54.840 0.282 0.000 0.826 231 L CB -0.562 41.599 42.059 0.170 0.000 0.941 231 L HN 0.470 nan 8.230 nan 0.000 0.451 232 A N -0.027 122.909 122.820 0.193 0.000 2.860 232 A HA -0.156 4.165 4.320 0.001 0.000 0.267 232 A C 0.852 178.509 177.584 0.122 0.000 1.421 232 A CA 0.663 52.793 52.037 0.156 0.000 0.831 232 A CB -2.288 16.812 19.000 0.166 0.000 1.041 232 A HN 0.471 nan 8.150 nan 0.000 0.623 233 G N -1.033 107.835 108.800 0.113 0.000 2.828 233 G HA2 0.750 4.710 3.960 0.001 0.000 0.244 233 G HA3 0.750 4.710 3.960 0.001 0.000 0.244 233 G C -2.411 172.548 174.900 0.098 0.000 1.365 233 G CA -0.783 44.367 45.100 0.083 0.000 1.041 233 G HN 0.366 nan 8.290 nan 0.000 0.560 234 P HA 0.239 nan 4.420 nan 0.000 0.274 234 P C -0.616 176.709 177.300 0.041 0.000 1.256 234 P CA -0.431 62.689 63.100 0.034 0.000 0.795 234 P CB 0.959 32.655 31.700 -0.006 0.000 1.038 235 R N 0.115 120.583 120.500 -0.053 0.000 2.389 235 R HA 0.605 4.946 4.340 0.001 0.000 0.295 235 R C 0.721 176.997 176.300 -0.040 0.000 1.075 235 R CA 0.281 56.292 56.100 -0.150 0.000 1.005 235 R CB 0.091 30.192 30.300 -0.331 0.000 0.987 235 R HN 0.824 nan 8.270 nan 0.000 0.452 236 G N 0.342 109.159 108.800 0.029 0.000 2.321 236 G HA2 0.391 4.351 3.960 0.001 0.000 0.298 236 G HA3 0.391 4.351 3.960 0.001 0.000 0.298 236 G C -1.370 173.554 174.900 0.041 0.000 1.385 236 G CA -0.486 44.633 45.100 0.033 0.000 0.856 236 G HN 0.723 nan 8.290 nan 0.000 0.584 237 G N -1.539 107.264 108.800 0.004 0.000 2.568 237 G HA2 0.831 4.792 3.960 0.001 0.000 0.313 237 G HA3 0.831 4.792 3.960 0.001 0.000 0.313 237 G C -1.717 173.144 174.900 -0.066 0.000 1.227 237 G CA -0.743 44.339 45.100 -0.031 0.000 0.979 237 G HN 1.161 nan 8.290 nan 0.000 0.486 238 L N -0.323 120.844 121.223 -0.093 0.000 2.472 238 L HA 0.632 4.973 4.340 0.001 0.000 0.260 238 L C -0.948 175.835 176.870 -0.145 0.000 0.963 238 L CA -0.516 54.248 54.840 -0.127 0.000 0.829 238 L CB 2.233 44.215 42.059 -0.129 0.000 1.348 238 L HN 0.482 nan 8.230 nan 0.000 0.408 239 I N 4.607 125.080 120.570 -0.162 0.000 2.474 239 I HA 0.583 4.753 4.170 0.001 0.000 0.294 239 I C -1.019 175.005 176.117 -0.155 0.000 1.005 239 I CA -0.620 60.608 61.300 -0.120 0.000 1.113 239 I CB 1.774 39.743 38.000 -0.051 0.000 1.289 239 I HN 0.371 nan 8.210 nan 0.000 0.436 240 L N 5.153 126.320 121.223 -0.094 0.000 2.393 240 L HA 0.976 5.316 4.340 0.001 0.000 0.260 240 L C -0.546 176.351 176.870 0.045 0.000 1.002 240 L CA -0.432 54.357 54.840 -0.084 0.000 0.818 240 L CB 2.196 44.145 42.059 -0.183 0.000 1.369 240 L HN 0.764 nan 8.230 nan 0.000 0.412 241 A N 1.535 124.401 122.820 0.077 0.000 2.608 241 A HA 0.855 5.175 4.320 0.001 0.000 0.292 241 A C -1.843 175.785 177.584 0.074 0.000 1.066 241 A CA -0.703 51.381 52.037 0.078 0.000 0.676 241 A CB 2.096 21.158 19.000 0.104 0.000 1.277 241 A HN 0.644 nan 8.150 nan 0.000 0.413 242 K N -0.928 119.537 120.400 0.108 0.000 2.482 242 K HA 0.791 5.111 4.320 0.001 0.000 0.257 242 K C 0.556 177.251 176.600 0.158 0.000 0.969 242 K CA 0.162 56.529 56.287 0.133 0.000 0.842 242 K CB 1.358 33.894 32.500 0.060 0.000 1.359 242 K HN 2.355 nan 8.250 nan 0.000 0.441 243 G N -0.565 108.331 108.800 0.160 0.000 2.162 243 G HA2 -0.157 3.803 3.960 0.001 0.000 0.260 243 G HA3 -0.157 3.803 3.960 0.001 0.000 0.260 243 G C 0.380 175.317 174.900 0.063 0.000 0.976 243 G CA 0.175 45.326 45.100 0.085 0.000 0.655 243 G HN 1.026 nan 8.290 nan 0.000 0.533 244 G N -0.344 108.515 108.800 0.098 0.000 2.491 244 G HA2 0.650 4.611 3.960 0.001 0.000 0.327 244 G HA3 0.650 4.611 3.960 0.001 0.000 0.327 244 G C -0.116 174.461 174.900 -0.538 0.000 1.189 244 G CA 0.326 45.313 45.100 -0.187 0.000 0.956 244 G HN 0.580 nan 8.290 nan 0.000 0.491 245 D N -1.283 118.790 120.400 -0.545 0.000 2.437 245 D HA 0.233 4.874 4.640 0.001 0.000 0.259 245 D C 0.851 176.722 176.300 -0.715 0.000 1.118 245 D CA -0.704 53.005 54.000 -0.484 0.000 1.017 245 D CB 0.964 41.621 40.800 -0.238 0.000 1.120 245 D HN 0.225 nan 8.370 nan 0.000 0.541 246 E N -0.464 119.514 120.200 -0.371 0.000 2.204 246 E HA -0.161 4.189 4.350 0.001 0.000 0.194 246 E C 1.440 177.938 176.600 -0.170 0.000 0.989 246 E CA 0.551 56.824 56.400 -0.212 0.000 0.824 246 E CB -0.004 29.667 29.700 -0.047 0.000 0.756 246 E HN 0.591 nan 8.360 nan 0.000 0.477 247 E N 1.065 121.161 120.200 -0.174 0.000 2.058 247 E HA -0.185 4.165 4.350 0.001 0.000 0.194 247 E C 2.180 178.696 176.600 -0.141 0.000 0.997 247 E CA 0.684 57.012 56.400 -0.121 0.000 0.801 247 E CB -0.184 29.457 29.700 -0.099 0.000 0.746 247 E HN 0.203 nan 8.360 nan 0.000 0.450 248 L N 0.646 121.735 121.223 -0.223 0.000 2.017 248 L HA -0.195 4.145 4.340 0.001 0.000 0.208 248 L C 2.342 179.127 176.870 -0.143 0.000 1.073 248 L CA 1.734 56.462 54.840 -0.187 0.000 0.745 248 L CB -0.983 40.951 42.059 -0.208 0.000 0.894 248 L HN 0.105 nan 8.230 nan 0.000 0.432 249 Y N 0.371 120.480 120.300 -0.320 0.000 2.224 249 Y HA -0.165 4.386 4.550 0.001 0.000 0.289 249 Y C 2.572 178.316 175.900 -0.260 0.000 1.146 249 Y CA 1.053 58.831 58.100 -0.538 0.000 1.182 249 Y CB -1.027 37.165 38.460 -0.447 0.000 0.983 249 Y HN 0.275 nan 8.280 nan 0.000 0.524 250 K N 0.351 120.763 120.400 0.019 0.000 2.097 250 K HA -0.167 4.153 4.320 0.001 0.000 0.206 250 K C 2.040 178.631 176.600 -0.016 0.000 1.049 250 K CA 1.375 57.673 56.287 0.019 0.000 0.933 250 K CB -0.103 32.402 32.500 0.008 0.000 0.717 250 K HN 0.270 nan 8.250 nan 0.000 0.442 251 K N 0.680 121.046 120.400 -0.057 0.000 2.057 251 K HA -0.102 4.218 4.320 0.001 0.000 0.207 251 K C 2.124 178.668 176.600 -0.093 0.000 1.049 251 K CA 1.070 57.311 56.287 -0.076 0.000 0.931 251 K CB -0.119 32.319 32.500 -0.104 0.000 0.714 251 K HN 0.108 nan 8.250 nan 0.000 0.440 252 L N 1.229 122.384 121.223 -0.114 0.000 2.027 252 L HA -0.197 4.143 4.340 0.001 0.000 0.206 252 L C 2.022 178.875 176.870 -0.029 0.000 1.074 252 L CA 0.963 55.737 54.840 -0.111 0.000 0.745 252 L CB -0.556 41.410 42.059 -0.155 0.000 0.898 252 L HN 0.187 nan 8.230 nan 0.000 0.433 253 N N 0.092 118.820 118.700 0.047 0.000 2.069 253 N HA -0.186 4.554 4.740 0.001 0.000 0.191 253 N C 2.064 177.586 175.510 0.020 0.000 1.031 253 N CA 1.899 54.988 53.050 0.066 0.000 0.852 253 N CB -0.551 38.001 38.487 0.108 0.000 1.018 253 N HN 0.379 nan 8.380 nan 0.000 0.423 254 S N 0.151 115.857 115.700 0.010 0.000 2.419 254 S HA 0.020 4.491 4.470 0.001 0.000 0.233 254 S C 1.966 176.562 174.600 -0.006 0.000 1.016 254 S CA 1.010 59.218 58.200 0.013 0.000 0.974 254 S CB -0.320 62.882 63.200 0.004 0.000 0.786 254 S HN 0.378 nan 8.310 nan 0.000 0.492 255 A N 1.039 123.826 122.820 -0.056 0.000 2.119 255 A HA 0.306 4.627 4.320 0.001 0.000 0.216 255 A C 2.211 179.731 177.584 -0.107 0.000 1.152 255 A CA 0.718 52.700 52.037 -0.092 0.000 0.708 255 A CB -0.675 18.227 19.000 -0.164 0.000 0.805 255 A HN 0.394 nan 8.150 nan 0.000 0.460 256 V N -0.996 118.818 119.914 -0.167 0.000 2.295 256 V HA -0.156 3.964 4.120 0.001 0.000 0.246 256 V C 0.707 176.464 176.094 -0.562 0.000 1.049 256 V CA 1.220 63.280 62.300 -0.399 0.000 1.024 256 V CB -0.677 30.821 31.823 -0.541 0.000 0.648 256 V HN 0.530 nan 8.190 nan 0.000 0.447 257 F N 1.257 121.202 119.950 -0.008 0.000 2.334 257 F HA 0.478 5.006 4.527 0.000 0.000 0.367 257 F C -1.405 174.425 175.800 0.051 0.000 1.115 257 F CA -2.374 55.632 58.000 0.011 0.000 1.116 257 F CB 0.172 39.162 39.000 -0.016 0.000 1.230 257 F HN 0.116 nan 8.300 nan 0.000 0.484 263 G N 0.716 109.098 108.800 -0.696 0.000 2.572 263 G HA2 0.588 4.548 3.960 0.001 0.000 0.261 263 G HA3 0.588 4.548 3.960 0.001 0.000 0.261 263 G C -2.148 172.496 174.900 -0.427 0.000 1.197 263 G CA -0.602 44.091 45.100 -0.677 0.000 0.870 263 G HN 0.498 nan 8.290 nan 0.000 0.548 264 P HA 0.238 nan 4.420 nan 0.000 0.274 264 P C 0.069 177.484 177.300 0.191 0.000 1.246 264 P CA -0.409 62.828 63.100 0.228 0.000 0.795 264 P CB 1.031 32.840 31.700 0.181 0.000 1.006 268 V N 2.002 121.671 119.914 -0.408 0.000 2.427 268 V HA -0.143 3.978 4.120 0.001 0.000 0.248 268 V C 2.369 178.411 176.094 -0.087 0.000 1.051 268 V CA 2.165 64.311 62.300 -0.256 0.000 1.048 268 V CB -0.478 31.165 31.823 -0.299 0.000 0.666 268 V HN 0.384 nan 8.190 nan 0.000 0.456 269 I N 0.595 121.139 120.570 -0.043 0.000 2.315 269 I HA -0.205 3.965 4.170 0.001 0.000 0.248 269 I C 2.650 178.765 176.117 -0.003 0.000 1.117 269 I CA 1.318 62.612 61.300 -0.009 0.000 1.404 269 I CB -0.513 37.494 38.000 0.012 0.000 1.071 269 I HN 0.281 nan 8.210 nan 0.000 0.419 270 A N 0.916 123.742 122.820 0.010 0.000 1.933 270 A HA -0.133 4.188 4.320 0.001 0.000 0.218 270 A C 2.446 180.034 177.584 0.006 0.000 1.175 270 A CA 1.855 53.901 52.037 0.015 0.000 0.628 270 A CB -1.403 17.619 19.000 0.036 0.000 0.814 270 A HN 0.452 nan 8.150 nan 0.000 0.444 271 G N -0.155 108.645 108.800 -0.001 0.000 2.440 271 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 271 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 271 G C 1.669 176.566 174.900 -0.005 0.000 1.154 271 G CA 1.156 46.254 45.100 -0.003 0.000 0.767 271 G HN 0.594 nan 8.290 nan 0.000 0.552 272 K N 0.643 121.036 120.400 -0.011 0.000 2.032 272 K HA 0.005 4.326 4.320 0.001 0.000 0.209 272 K C 2.973 179.562 176.600 -0.018 0.000 1.048 272 K CA 1.047 57.328 56.287 -0.010 0.000 0.927 272 K CB -0.281 32.212 32.500 -0.012 0.000 0.712 272 K HN 0.269 nan 8.250 nan 0.000 0.441 273 A N 1.047 123.857 122.820 -0.018 0.000 1.883 273 A HA -0.160 4.161 4.320 0.001 0.000 0.217 273 A C 2.358 179.924 177.584 -0.029 0.000 1.186 273 A CA 1.746 53.769 52.037 -0.023 0.000 0.624 273 A CB -0.825 18.166 19.000 -0.015 0.000 0.822 273 A HN 0.173 nan 8.150 nan 0.000 0.444 274 V N -0.470 119.432 119.914 -0.020 0.000 2.453 274 V HA -0.051 4.069 4.120 0.001 0.000 0.247 274 V C 2.802 178.875 176.094 -0.036 0.000 1.048 274 V CA 1.943 64.230 62.300 -0.022 0.000 1.049 274 V CB -0.605 31.215 31.823 -0.005 0.000 0.672 274 V HN 0.604 nan 8.190 nan 0.000 0.457 275 A N -0.282 122.518 122.820 -0.033 0.000 1.933 275 A HA -0.154 4.166 4.320 0.001 0.000 0.218 275 A C 2.115 179.625 177.584 -0.123 0.000 1.175 275 A CA 2.080 54.085 52.037 -0.053 0.000 0.628 275 A CB -0.523 18.466 19.000 -0.019 0.000 0.814 275 A HN 0.571 nan 8.150 nan 0.000 0.444 276 L N -0.900 120.260 121.223 -0.105 0.000 2.109 276 L HA -0.135 4.206 4.340 0.001 0.000 0.207 276 L C 2.574 179.339 176.870 -0.175 0.000 1.086 276 L CA 1.715 56.467 54.840 -0.147 0.000 0.760 276 L CB -0.368 41.640 42.059 -0.084 0.000 0.910 276 L HN 0.439 nan 8.230 nan 0.000 0.437 277 K N 0.613 120.942 120.400 -0.118 0.000 2.057 277 K HA -0.210 4.111 4.320 0.001 0.000 0.207 277 K C 1.915 178.441 176.600 -0.122 0.000 1.049 277 K CA 1.531 57.757 56.287 -0.102 0.000 0.931 277 K CB 0.037 32.501 32.500 -0.060 0.000 0.714 277 K HN 0.318 nan 8.250 nan 0.000 0.440 278 E N 0.495 120.619 120.200 -0.127 0.000 2.110 278 E HA -0.122 4.228 4.350 0.001 0.000 0.193 278 E C 0.799 177.253 176.600 -0.244 0.000 0.988 278 E CA 0.638 56.968 56.400 -0.118 0.000 0.804 278 E CB -0.089 29.569 29.700 -0.070 0.000 0.745 278 E HN 0.401 nan 8.360 nan 0.000 0.458 282 P HA -0.142 nan 4.420 nan 0.000 0.218 282 P C 0.729 178.097 177.300 0.113 0.000 1.148 282 P CA 1.294 64.445 63.100 0.085 0.000 0.822 282 P CB 0.484 32.218 31.700 0.057 0.000 0.784 283 E N -1.128 119.142 120.200 0.117 0.000 2.209 283 E HA -0.160 4.190 4.350 0.001 0.000 0.196 283 E C 1.695 178.413 176.600 0.195 0.000 0.993 283 E CA 0.770 57.248 56.400 0.130 0.000 0.819 283 E CB -1.042 28.722 29.700 0.107 0.000 0.745 283 E HN 0.272 nan 8.360 nan 0.000 0.477 284 F N 1.341 121.336 119.950 0.074 0.000 2.186 284 F HA -0.101 4.426 4.527 0.001 0.000 0.299 284 F C 2.097 177.985 175.800 0.147 0.000 1.090 284 F CA 1.383 59.457 58.000 0.125 0.000 1.307 284 F CB 0.100 39.140 39.000 0.068 0.000 1.019 284 F HN -0.151 nan 8.300 nan 0.000 0.489 285 K N -0.055 120.471 120.400 0.211 0.000 2.057 285 K HA -0.123 4.197 4.320 0.001 0.000 0.206 285 K C 1.939 178.544 176.600 0.008 0.000 1.050 285 K CA 1.604 57.938 56.287 0.078 0.000 0.935 285 K CB -0.289 32.267 32.500 0.094 0.000 0.715 285 K HN 0.203 nan 8.250 nan 0.000 0.439 286 V N 1.025 120.970 119.914 0.050 0.000 2.332 286 V HA -0.276 3.844 4.120 0.001 0.000 0.248 286 V C 2.151 178.256 176.094 0.018 0.000 1.055 286 V CA 2.024 64.346 62.300 0.036 0.000 1.038 286 V CB -0.762 31.099 31.823 0.064 0.000 0.651 286 V HN 0.413 nan 8.190 nan 0.000 0.450 287 Y N 1.322 121.558 120.300 -0.106 0.000 2.097 287 Y HA -0.280 4.271 4.550 0.001 0.000 0.282 287 Y C 2.662 178.435 175.900 -0.211 0.000 1.152 287 Y CA 2.015 60.017 58.100 -0.163 0.000 1.136 287 Y CB -0.412 37.910 38.460 -0.230 0.000 0.975 287 Y HN 0.224 nan 8.280 nan 0.000 0.498 288 Q N 0.373 119.855 119.800 -0.529 0.000 2.167 288 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 288 Q C 2.179 177.994 176.000 -0.309 0.000 0.970 288 Q CA 1.817 57.277 55.803 -0.572 0.000 0.855 288 Q CB -0.392 28.089 28.738 -0.427 0.000 0.911 288 Q HN 0.718 nan 8.270 nan 0.000 0.438 289 Q N 0.282 119.975 119.800 -0.179 0.000 2.084 289 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 289 Q C 2.077 178.013 176.000 -0.106 0.000 0.978 289 Q CA 1.402 57.145 55.803 -0.099 0.000 0.844 289 Q CB -0.066 28.644 28.738 -0.046 0.000 0.898 289 Q HN 0.232 nan 8.270 nan 0.000 0.426 290 Q N 0.350 120.074 119.800 -0.126 0.000 2.119 290 Q HA -0.112 4.229 4.340 0.001 0.000 0.201 290 Q C 1.919 177.835 176.000 -0.141 0.000 0.972 290 Q CA 1.100 56.846 55.803 -0.096 0.000 0.847 290 Q CB -0.035 28.678 28.738 -0.041 0.000 0.903 290 Q HN 0.192 nan 8.270 nan 0.000 0.433 291 V N 0.541 120.284 119.914 -0.284 0.000 2.255 291 V HA -0.321 3.799 4.120 0.001 0.000 0.247 291 V C 2.245 178.272 176.094 -0.111 0.000 1.051 291 V CA 1.977 64.117 62.300 -0.266 0.000 1.018 291 V CB -1.259 30.278 31.823 -0.477 0.000 0.641 291 V HN 0.539 nan 8.190 nan 0.000 0.445 292 A N -0.733 122.029 122.820 -0.098 0.000 1.902 292 A HA -0.237 4.083 4.320 0.001 0.000 0.217 292 A C 2.305 179.877 177.584 -0.020 0.000 1.181 292 A CA 2.024 54.045 52.037 -0.026 0.000 0.623 292 A CB -0.452 18.540 19.000 -0.012 0.000 0.818 292 A HN 0.527 nan 8.150 nan 0.000 0.443 293 K N -0.439 119.940 120.400 -0.035 0.000 2.026 293 K HA -0.141 4.179 4.320 0.001 0.000 0.208 293 K C 1.844 178.431 176.600 -0.022 0.000 1.048 293 K CA 1.497 57.768 56.287 -0.027 0.000 0.929 293 K CB -0.197 32.287 32.500 -0.026 0.000 0.713 293 K HN 0.389 nan 8.250 nan 0.000 0.439 294 N N 0.718 119.406 118.700 -0.019 0.000 2.120 294 N HA -0.141 4.599 4.740 0.001 0.000 0.188 294 N C 1.613 177.138 175.510 0.024 0.000 1.024 294 N CA 1.365 54.415 53.050 -0.000 0.000 0.852 294 N CB -0.363 38.126 38.487 0.004 0.000 1.003 294 N HN 0.193 nan 8.380 nan 0.000 0.424 295 A N 1.235 124.077 122.820 0.037 0.000 1.902 295 A HA -0.138 4.183 4.320 0.001 0.000 0.217 295 A C 2.149 179.717 177.584 -0.026 0.000 1.181 295 A CA 1.422 53.515 52.037 0.094 0.000 0.623 295 A CB -0.394 18.680 19.000 0.124 0.000 0.818 295 A HN 0.237 nan 8.150 nan 0.000 0.443 296 K N -0.099 120.273 120.400 -0.047 0.000 2.057 296 K HA 0.048 4.368 4.320 0.001 0.000 0.207 296 K C 1.344 177.881 176.600 -0.106 0.000 1.049 296 K CA 0.605 56.836 56.287 -0.093 0.000 0.931 296 K CB -0.444 32.022 32.500 -0.058 0.000 0.714 296 K HN 0.529 nan 8.250 nan 0.000 0.440 300 E N 0.926 121.045 120.200 -0.135 0.000 2.085 300 E HA -0.189 4.161 4.350 0.001 0.000 0.194 300 E C 1.913 178.471 176.600 -0.071 0.000 0.994 300 E CA 2.132 58.481 56.400 -0.085 0.000 0.801 300 E CB 0.119 29.771 29.700 -0.079 0.000 0.743 300 E HN 0.463 nan 8.360 nan 0.000 0.453 301 V N 0.503 120.347 119.914 -0.116 0.000 2.295 301 V HA -0.242 3.878 4.120 0.001 0.000 0.246 301 V C 2.074 178.073 176.094 -0.158 0.000 1.049 301 V CA 1.838 64.029 62.300 -0.182 0.000 1.024 301 V CB -0.677 30.963 31.823 -0.305 0.000 0.648 301 V HN 0.275 nan 8.190 nan 0.000 0.447 302 F N -0.125 119.797 119.950 -0.046 0.000 2.102 302 F HA -0.147 4.381 4.527 0.001 0.000 0.298 302 F C 2.176 178.039 175.800 0.105 0.000 1.105 302 F CA 1.535 59.551 58.000 0.027 0.000 1.239 302 F CB -0.697 38.300 39.000 -0.004 0.000 0.991 302 F HN 0.036 nan 8.300 nan 0.000 0.474 303 L N -0.353 120.985 121.223 0.191 0.000 2.017 303 L HA -0.253 4.087 4.340 0.001 0.000 0.208 303 L C 1.985 178.905 176.870 0.082 0.000 1.073 303 L CA 1.253 56.161 54.840 0.113 0.000 0.745 303 L CB -0.726 41.355 42.059 0.037 0.000 0.894 303 L HN 0.119 nan 8.230 nan 0.000 0.432 304 N N -0.183 118.545 118.700 0.046 0.000 2.512 304 N HA -0.088 4.652 4.740 0.001 0.000 0.183 304 N C 1.418 176.954 175.510 0.043 0.000 1.073 304 N CA 0.712 53.776 53.050 0.024 0.000 0.911 304 N CB -0.035 38.446 38.487 -0.011 0.000 0.964 304 N HN 0.211 nan 8.380 nan 0.000 0.447 305 R N -0.395 120.165 120.500 0.101 0.000 2.393 305 R HA 0.209 4.550 4.340 0.001 0.000 0.244 305 R C 0.616 177.024 176.300 0.180 0.000 0.920 305 R CA 0.098 56.291 56.100 0.155 0.000 1.076 305 R CB 0.040 30.453 30.300 0.189 0.000 1.119 305 R HN 0.189 nan 8.270 nan 0.000 0.524 306 G N 0.845 109.712 108.800 0.111 0.000 2.132 306 G HA2 -0.291 3.670 3.960 0.001 0.000 0.228 306 G HA3 -0.291 3.670 3.960 0.001 0.000 0.228 306 G C -0.406 174.404 174.900 -0.151 0.000 1.000 306 G CA -0.143 44.939 45.100 -0.030 0.000 0.693 306 G HN 0.261 nan 8.290 nan 0.000 0.515 307 Y N 0.454 120.820 120.300 0.109 0.000 2.352 307 Y HA 0.583 5.133 4.550 0.001 0.000 0.326 307 Y C 1.030 176.978 175.900 0.079 0.000 1.166 307 Y CA -0.565 57.608 58.100 0.122 0.000 1.182 307 Y CB 1.070 39.670 38.460 0.233 0.000 1.216 307 Y HN -0.034 nan 8.280 nan 0.000 0.474 308 K N 2.124 122.624 120.400 0.166 0.000 2.183 308 K HA 0.510 4.830 4.320 0.001 0.000 0.274 308 K C -1.255 175.404 176.600 0.097 0.000 1.009 308 K CA -0.667 55.677 56.287 0.096 0.000 0.888 308 K CB 1.609 34.140 32.500 0.051 0.000 1.078 308 K HN 0.327 nan 8.250 nan 0.000 0.459 309 V N 3.739 123.692 119.914 0.065 0.000 2.370 309 V HA 0.106 4.227 4.120 0.001 0.000 0.283 309 V C 0.206 176.319 176.094 0.033 0.000 1.023 309 V CA -1.026 61.303 62.300 0.049 0.000 0.857 309 V CB 1.621 33.444 31.823 0.000 0.000 0.985 309 V HN 0.493 nan 8.190 nan 0.000 0.443 310 V N 5.457 125.395 119.914 0.039 0.000 2.617 310 V HA 0.125 4.245 4.120 0.001 0.000 0.304 310 V C 1.345 177.449 176.094 0.016 0.000 1.040 310 V CA 1.379 63.698 62.300 0.032 0.000 1.149 310 V CB 0.579 32.426 31.823 0.041 0.000 0.914 310 V HN 1.469 nan 8.190 nan 0.000 0.487 311 S N 2.433 118.143 115.700 0.016 0.000 2.691 311 S HA -0.214 4.256 4.470 0.001 0.000 0.262 311 S C 1.431 176.022 174.600 -0.014 0.000 1.284 311 S CA 1.294 59.495 58.200 0.001 0.000 1.372 311 S CB -1.845 61.334 63.200 -0.035 0.000 1.693 311 S HN 2.843 nan 8.310 nan 0.000 0.647 312 G N -0.229 108.563 108.800 -0.013 0.000 2.179 312 G HA2 0.334 4.295 3.960 0.001 0.000 0.260 312 G HA3 0.334 4.295 3.960 0.001 0.000 0.260 312 G C 1.110 175.983 174.900 -0.045 0.000 0.977 312 G CA 0.644 45.732 45.100 -0.020 0.000 0.641 312 G HN 2.553 nan 8.290 nan 0.000 0.533 313 G N -2.581 106.181 108.800 -0.063 0.000 2.321 313 G HA2 0.665 4.625 3.960 0.001 0.000 0.296 313 G HA3 0.665 4.625 3.960 0.001 0.000 0.296 313 G C -0.925 173.917 174.900 -0.097 0.000 1.287 313 G CA 0.644 45.685 45.100 -0.098 0.000 0.846 313 G HN 1.282 nan 8.290 nan 0.000 0.508 314 T N -1.115 113.380 114.554 -0.099 0.000 2.900 314 T HA 0.625 4.976 4.350 0.001 0.000 0.295 314 T C -0.335 174.345 174.700 -0.033 0.000 1.044 314 T CA -0.298 61.764 62.100 -0.062 0.000 0.995 314 T CB 1.966 70.823 68.868 -0.018 0.000 1.072 314 T HN 0.439 nan 8.240 nan 0.000 0.473 315 E N 2.150 122.348 120.200 -0.003 0.000 2.624 315 E HA 0.227 4.577 4.350 0.001 0.000 0.210 315 E C -0.029 176.679 176.600 0.179 0.000 0.997 315 E CA -0.315 56.123 56.400 0.064 0.000 0.999 315 E CB 0.379 30.105 29.700 0.044 0.000 1.040 315 E HN 0.658 nan 8.360 nan 0.000 0.469 316 N N -1.203 117.577 118.700 0.134 0.000 3.664 316 N HA -0.019 4.722 4.740 0.001 0.000 0.334 316 N C 0.624 176.217 175.510 0.139 0.000 1.536 316 N CA -0.507 52.653 53.050 0.184 0.000 0.649 316 N CB -0.135 38.458 38.487 0.177 0.000 3.017 316 N HN -0.052 nan 8.380 nan 0.000 0.574 317 H N -0.758 118.286 119.070 -0.044 0.000 2.551 317 H HA 0.427 4.983 4.556 0.001 0.000 0.271 317 H C -0.001 175.320 175.328 -0.012 0.000 0.984 317 H CA -0.135 55.884 56.048 -0.048 0.000 1.164 317 H CB -0.288 29.413 29.762 -0.101 0.000 1.437 317 H HN 0.521 nan 8.280 nan 0.000 0.550 318 L N -1.275 119.697 121.223 -0.417 0.000 2.341 318 L HA 0.770 5.111 4.340 0.001 0.000 0.254 318 L C -1.096 175.737 176.870 -0.062 0.000 1.040 318 L CA -1.622 52.995 54.840 -0.373 0.000 0.837 318 L CB 1.979 43.642 42.059 -0.659 0.000 1.425 318 L HN -0.029 nan 8.230 nan 0.000 0.414 319 F N -0.798 119.004 119.950 -0.245 0.000 2.741 319 F HA 0.804 5.331 4.527 0.001 0.000 0.311 319 F C -1.959 173.721 175.800 -0.200 0.000 1.149 319 F CA -1.144 56.735 58.000 -0.202 0.000 0.930 319 F CB 1.368 40.270 39.000 -0.163 0.000 1.312 319 F HN 0.655 nan 8.300 nan 0.000 0.450 320 L N 2.980 124.197 121.223 -0.010 0.000 2.333 320 L HA 0.618 4.959 4.340 0.001 0.000 0.280 320 L C -1.290 175.574 176.870 -0.010 0.000 1.004 320 L CA -0.880 53.904 54.840 -0.095 0.000 0.820 320 L CB 1.646 43.676 42.059 -0.049 0.000 1.247 320 L HN 0.737 nan 8.230 nan 0.000 0.416 321 L N 4.072 125.240 121.223 -0.092 0.000 2.305 321 L HA 0.340 4.681 4.340 0.001 0.000 0.281 321 L C -0.371 176.494 176.870 -0.008 0.000 1.085 321 L CA -0.396 54.414 54.840 -0.051 0.000 0.813 321 L CB 1.181 43.140 42.059 -0.166 0.000 1.157 321 L HN 0.581 nan 8.230 nan 0.000 0.436 322 D N 4.183 124.607 120.400 0.039 0.000 2.412 322 D HA 0.228 4.869 4.640 0.001 0.000 0.224 322 D C 0.376 176.715 176.300 0.064 0.000 1.093 322 D CA -0.233 53.790 54.000 0.038 0.000 0.850 322 D CB 1.289 42.109 40.800 0.033 0.000 1.046 322 D HN 0.378 nan 8.370 nan 0.000 0.507 323 L N 3.356 124.615 121.223 0.060 0.000 2.628 323 L HA 0.079 4.420 4.340 0.001 0.000 0.229 323 L C 2.097 178.994 176.870 0.046 0.000 1.137 323 L CA -0.223 54.666 54.840 0.082 0.000 0.909 323 L CB 0.359 42.473 42.059 0.092 0.000 1.137 323 L HN 0.264 nan 8.230 nan 0.000 0.470 324 V N 1.204 121.135 119.914 0.029 0.000 2.282 324 V HA -0.311 3.810 4.120 0.001 0.000 0.249 324 V C 2.283 178.383 176.094 0.010 0.000 1.057 324 V CA 2.367 64.678 62.300 0.018 0.000 1.032 324 V CB -0.540 31.290 31.823 0.012 0.000 0.645 324 V HN 0.700 nan 8.190 nan 0.000 0.447 325 D N -0.429 119.972 120.400 0.001 0.000 2.378 325 D HA -0.153 4.487 4.640 0.001 0.000 0.222 325 D C 1.611 177.895 176.300 -0.027 0.000 0.980 325 D CA 0.769 54.759 54.000 -0.016 0.000 0.907 325 D CB -0.277 40.506 40.800 -0.028 0.000 0.899 325 D HN 0.311 nan 8.370 nan 0.000 0.527 326 K N -0.088 120.304 120.400 -0.014 0.000 2.374 326 K HA 0.036 4.356 4.320 0.001 0.000 0.196 326 K C 0.359 176.969 176.600 0.017 0.000 1.023 326 K CA -0.071 56.210 56.287 -0.009 0.000 1.103 326 K CB -0.396 32.116 32.500 0.020 0.000 0.848 326 K HN 0.103 nan 8.250 nan 0.000 0.528 327 N N 1.063 119.773 118.700 0.017 0.000 2.727 327 N HA -0.194 4.546 4.740 0.001 0.000 0.249 327 N C -1.292 174.238 175.510 0.034 0.000 1.048 327 N CA 0.428 53.492 53.050 0.022 0.000 0.714 327 N CB -1.439 37.058 38.487 0.017 0.000 0.959 327 N HN 0.206 nan 8.380 nan 0.000 0.544 328 L N -0.101 121.148 121.223 0.044 0.000 2.342 328 L HA 0.560 4.900 4.340 0.001 0.000 0.271 328 L C 0.881 177.777 176.870 0.043 0.000 1.008 328 L CA -0.699 54.173 54.840 0.052 0.000 0.818 328 L CB 1.887 43.993 42.059 0.079 0.000 1.296 328 L HN 0.281 nan 8.230 nan 0.000 0.427 329 T N -1.675 112.902 114.554 0.039 0.000 2.922 329 T HA 0.305 4.655 4.350 0.001 0.000 0.285 329 T C 1.176 175.893 174.700 0.028 0.000 1.005 329 T CA -0.105 62.014 62.100 0.032 0.000 1.061 329 T CB 1.743 70.630 68.868 0.032 0.000 1.007 329 T HN 0.692 nan 8.240 nan 0.000 0.502 330 G N 0.833 109.644 108.800 0.017 0.000 2.418 330 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 330 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 330 G C 1.344 176.250 174.900 0.010 0.000 1.158 330 G CA 0.914 46.016 45.100 0.004 0.000 0.771 330 G HN 0.868 nan 8.290 nan 0.000 0.545 331 K N 1.054 121.467 120.400 0.021 0.000 2.032 331 K HA -0.179 4.141 4.320 0.001 0.000 0.209 331 K C 2.473 179.089 176.600 0.027 0.000 1.048 331 K CA 1.881 58.184 56.287 0.027 0.000 0.927 331 K CB -0.262 32.262 32.500 0.040 0.000 0.712 331 K HN 0.574 nan 8.250 nan 0.000 0.441 332 E N -0.084 120.134 120.200 0.031 0.000 2.107 332 E HA -0.143 4.207 4.350 0.001 0.000 0.191 332 E C 1.842 178.465 176.600 0.037 0.000 0.982 332 E CA 0.948 57.368 56.400 0.034 0.000 0.809 332 E CB -0.219 29.503 29.700 0.037 0.000 0.756 332 E HN 0.343 nan 8.360 nan 0.000 0.459 333 A N 1.909 124.751 122.820 0.036 0.000 1.873 333 A HA -0.237 4.083 4.320 0.001 0.000 0.215 333 A C 2.068 179.668 177.584 0.027 0.000 1.186 333 A CA 1.759 53.818 52.037 0.038 0.000 0.616 333 A CB -0.765 18.254 19.000 0.032 0.000 0.823 333 A HN 0.433 nan 8.150 nan 0.000 0.442 334 D N 0.349 120.758 120.400 0.014 0.000 2.116 334 D HA -0.139 4.501 4.640 0.001 0.000 0.193 334 D C 2.021 178.337 176.300 0.026 0.000 0.998 334 D CA 2.022 56.029 54.000 0.011 0.000 0.836 334 D CB -0.353 40.448 40.800 0.001 0.000 0.951 334 D HN 0.324 nan 8.370 nan 0.000 0.449 335 A N 0.587 123.424 122.820 0.029 0.000 1.898 335 A HA 0.092 4.413 4.320 0.001 0.000 0.216 335 A C 2.451 180.059 177.584 0.040 0.000 1.181 335 A CA 2.441 54.498 52.037 0.033 0.000 0.620 335 A CB -0.983 18.035 19.000 0.030 0.000 0.819 335 A HN 0.351 nan 8.150 nan 0.000 0.442 336 A N -0.241 122.604 122.820 0.043 0.000 1.877 336 A HA -0.029 4.292 4.320 0.001 0.000 0.216 336 A C 2.170 179.787 177.584 0.055 0.000 1.186 336 A CA 1.500 53.565 52.037 0.048 0.000 0.620 336 A CB -0.623 18.409 19.000 0.054 0.000 0.822 336 A HN 0.459 nan 8.150 nan 0.000 0.443 337 L N -0.635 120.623 121.223 0.058 0.000 2.083 337 L HA -0.105 4.235 4.340 0.001 0.000 0.209 337 L C 2.802 179.719 176.870 0.078 0.000 1.083 337 L CA 1.003 55.886 54.840 0.072 0.000 0.752 337 L CB -0.737 41.364 42.059 0.069 0.000 0.899 337 L HN 0.488 nan 8.230 nan 0.000 0.433 338 G N -0.243 108.601 108.800 0.073 0.000 2.462 338 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 338 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 338 G C 1.711 176.668 174.900 0.096 0.000 1.121 338 G CA 0.388 45.545 45.100 0.095 0.000 0.758 338 G HN 0.312 nan 8.290 nan 0.000 0.559 339 R N 0.267 120.806 120.500 0.065 0.000 2.189 339 R HA 0.089 4.429 4.340 0.001 0.000 0.223 339 R C 2.176 178.494 176.300 0.030 0.000 1.092 339 R CA 0.867 56.996 56.100 0.047 0.000 0.989 339 R CB -0.065 30.256 30.300 0.034 0.000 0.876 339 R HN 0.330 nan 8.270 nan 0.000 0.457 340 A N 0.631 123.473 122.820 0.037 0.000 2.500 340 A HA 0.155 4.476 4.320 0.001 0.000 0.267 340 A C -0.202 177.387 177.584 0.008 0.000 1.290 340 A CA -0.420 51.623 52.037 0.010 0.000 0.928 340 A CB 0.108 19.122 19.000 0.022 0.000 1.066 340 A HN 0.300 nan 8.150 nan 0.000 0.516 341 N N -1.069 117.645 118.700 0.022 0.000 2.776 341 N HA -0.142 4.599 4.740 0.001 0.000 0.249 341 N C -0.705 174.883 175.510 0.129 0.000 1.111 341 N CA 1.148 54.191 53.050 -0.011 0.000 0.711 341 N CB -1.625 36.671 38.487 -0.318 0.000 1.065 341 N HN 0.619 nan 8.380 nan 0.000 0.556 342 I N 0.187 120.848 120.570 0.151 0.000 2.389 342 I HA 0.225 4.395 4.170 0.001 0.000 0.288 342 I C 0.054 176.245 176.117 0.123 0.000 0.999 342 I CA -0.438 60.951 61.300 0.150 0.000 1.129 342 I CB 1.760 39.850 38.000 0.150 0.000 1.288 342 I HN -0.131 nan 8.210 nan 0.000 0.444 343 T N 6.455 121.071 114.554 0.103 0.000 2.743 343 T HA 0.535 4.885 4.350 0.001 0.000 0.292 343 T C 0.023 174.722 174.700 -0.000 0.000 0.972 343 T CA -0.504 61.626 62.100 0.050 0.000 0.967 343 T CB 1.122 70.011 68.868 0.035 0.000 0.926 343 T HN 0.437 nan 8.240 nan 0.000 0.459 344 V N 1.361 121.263 119.914 -0.020 0.000 3.164 344 V HA 0.800 4.920 4.120 0.001 0.000 0.313 344 V C -0.943 175.112 176.094 -0.066 0.000 1.188 344 V CA -1.357 60.904 62.300 -0.066 0.000 1.058 344 V CB 2.350 34.121 31.823 -0.086 0.000 1.110 344 V HN 0.905 nan 8.190 nan 0.000 0.453 345 N N -0.077 118.567 118.700 -0.094 0.000 2.229 345 N HA 0.389 5.129 4.740 0.001 0.000 0.298 345 N C -0.948 174.512 175.510 -0.084 0.000 1.114 345 N CA -0.835 52.170 53.050 -0.075 0.000 0.776 345 N CB 2.873 41.317 38.487 -0.072 0.000 1.501 345 N HN 0.999 nan 8.380 nan 0.000 0.474 346 K N 0.902 121.270 120.400 -0.054 0.000 2.276 346 K HA 0.198 4.518 4.320 0.001 0.000 0.259 346 K C -0.965 175.596 176.600 -0.066 0.000 1.001 346 K CA -0.234 56.023 56.287 -0.050 0.000 0.927 346 K CB 0.477 32.965 32.500 -0.019 0.000 0.969 346 K HN 0.727 nan 8.250 nan 0.000 0.490 347 N N -0.004 118.657 118.700 -0.065 0.000 2.516 347 N HA 0.098 4.839 4.740 0.001 0.000 0.268 347 N C -1.753 173.731 175.510 -0.043 0.000 1.096 347 N CA -0.419 52.590 53.050 -0.068 0.000 0.954 347 N CB 2.169 40.596 38.487 -0.099 0.000 1.676 347 N HN 0.636 nan 8.380 nan 0.000 0.490 348 S N 0.805 116.485 115.700 -0.033 0.000 2.568 348 S HA 0.236 4.707 4.470 0.001 0.000 0.282 348 S C 0.250 174.851 174.600 0.002 0.000 1.338 348 S CA -0.564 57.624 58.200 -0.020 0.000 1.045 348 S CB 0.428 63.612 63.200 -0.026 0.000 0.873 348 S HN 0.400 nan 8.310 nan 0.000 0.516 349 V N 0.809 120.723 119.914 0.001 0.000 3.096 349 V HA 0.669 4.789 4.120 0.001 0.000 0.319 349 V C -2.819 173.280 176.094 0.008 0.000 1.082 349 V CA -2.896 59.412 62.300 0.012 0.000 1.022 349 V CB 0.243 32.072 31.823 0.010 0.000 1.103 349 V HN 0.529 nan 8.190 nan 0.000 0.455 350 P HA 0.250 nan 4.420 nan 0.000 0.268 350 P C -0.358 176.937 177.300 -0.007 0.000 1.204 350 P CA 0.414 63.511 63.100 -0.004 0.000 0.768 350 P CB -0.064 31.637 31.700 0.002 0.000 0.842 351 N N 0.085 118.776 118.700 -0.016 0.000 2.735 351 N HA -0.188 4.552 4.740 0.001 0.000 0.248 351 N C -0.215 175.289 175.510 -0.010 0.000 1.083 351 N CA 0.901 53.943 53.050 -0.014 0.000 0.703 351 N CB -1.564 36.917 38.487 -0.010 0.000 1.005 351 N HN 0.559 nan 8.380 nan 0.000 0.550 352 D N 1.027 121.420 120.400 -0.012 0.000 2.450 352 D HA 0.034 4.674 4.640 0.001 0.000 0.247 352 D C -0.691 175.605 176.300 -0.007 0.000 1.162 352 D CA -0.897 53.098 54.000 -0.009 0.000 0.879 352 D CB 0.897 41.688 40.800 -0.015 0.000 1.163 352 D HN 0.185 nan 8.370 nan 0.000 0.472 353 P HA -0.018 nan 4.420 nan 0.000 0.229 353 P C 0.100 177.403 177.300 0.005 0.000 1.160 353 P CA 0.511 63.613 63.100 0.002 0.000 0.777 353 P CB 0.494 32.197 31.700 0.005 0.000 0.814 354 K N 0.432 120.835 120.400 0.005 0.000 2.095 354 K HA 0.278 4.598 4.320 0.001 0.000 0.252 354 K C 0.537 177.138 176.600 0.002 0.000 0.977 354 K CA -0.547 55.747 56.287 0.011 0.000 0.900 354 K CB 1.172 33.682 32.500 0.016 0.000 1.060 354 K HN -0.075 nan 8.250 nan 0.000 0.449 355 S N 1.299 117.012 115.700 0.021 0.000 2.560 355 S HA 0.011 4.482 4.470 0.001 0.000 0.276 355 S C -1.610 172.949 174.600 -0.068 0.000 1.350 355 S CA -0.641 57.565 58.200 0.011 0.000 1.024 355 S CB 0.224 63.496 63.200 0.121 0.000 0.864 355 S HN 0.266 nan 8.310 nan 0.000 0.536 356 P HA 0.068 nan 4.420 nan 0.000 0.226 356 P C 0.395 177.472 177.300 -0.372 0.000 1.153 356 P CA 1.056 63.949 63.100 -0.345 0.000 0.777 356 P CB -0.051 31.335 31.700 -0.524 0.000 0.794 357 F N -2.173 117.780 119.950 0.005 0.000 2.797 357 F HA 0.021 4.548 4.527 0.001 0.000 0.302 357 F C 1.805 177.606 175.800 0.002 0.000 1.130 357 F CA 0.217 58.219 58.000 0.003 0.000 1.387 357 F CB -0.167 38.835 39.000 0.004 0.000 1.107 357 F HN -0.237 nan 8.300 nan 0.000 0.577 358 V N -1.955 118.030 119.914 0.118 0.000 3.054 358 V HA 0.130 4.250 4.120 0.001 0.000 0.227 358 V C 0.642 176.757 176.094 0.034 0.000 1.252 358 V CA 0.846 63.194 62.300 0.080 0.000 1.279 358 V CB 0.057 31.927 31.823 0.078 0.000 1.118 358 V HN 0.395 nan 8.190 nan 0.000 0.504 359 T N -0.568 113.993 114.554 0.011 0.000 0.541 359 T HA -0.226 4.124 4.350 0.001 0.000 0.774 359 T C 0.123 174.825 174.700 0.004 0.000 0.992 359 T CA 0.391 62.487 62.100 -0.006 0.000 4.077 359 T CB -1.456 67.400 68.868 -0.020 0.000 2.303 359 T HN 0.419 nan 8.240 nan 0.000 0.398 360 S N 0.932 116.633 115.700 0.000 0.000 2.663 360 S HA 0.598 5.068 4.470 0.001 0.000 0.243 360 S C 0.675 175.278 174.600 0.006 0.000 1.009 360 S CA -0.113 58.093 58.200 0.009 0.000 0.988 360 S CB 0.755 63.962 63.200 0.012 0.000 0.896 360 S HN 1.242 nan 8.310 nan 0.000 0.502 361 G N 1.646 110.440 108.800 -0.010 0.000 2.642 361 G HA2 0.756 4.716 3.960 0.001 0.000 0.293 361 G HA3 0.756 4.716 3.960 0.001 0.000 0.293 361 G C -1.182 173.683 174.900 -0.058 0.000 1.341 361 G CA -0.889 44.194 45.100 -0.029 0.000 0.916 361 G HN 0.324 nan 8.290 nan 0.000 0.474 362 I N -2.022 118.488 120.570 -0.099 0.000 2.647 362 I HA 0.756 4.926 4.170 0.001 0.000 0.295 362 I C -0.573 175.405 176.117 -0.231 0.000 1.078 362 I CA -1.256 59.956 61.300 -0.146 0.000 1.048 362 I CB 2.630 40.543 38.000 -0.145 0.000 1.239 362 I HN 0.424 nan 8.210 nan 0.000 0.421 363 R N 5.392 125.743 120.500 -0.248 0.000 2.346 363 R HA 0.753 5.093 4.340 0.001 0.000 0.311 363 R C -1.503 174.550 176.300 -0.411 0.000 0.983 363 R CA -0.579 55.319 56.100 -0.336 0.000 0.880 363 R CB 1.334 31.471 30.300 -0.272 0.000 1.100 363 R HN 0.772 nan 8.270 nan 0.000 0.453 364 I N 2.628 122.807 120.570 -0.652 0.000 2.545 364 I HA 0.465 4.635 4.170 0.001 0.000 0.292 364 I C 0.102 175.850 176.117 -0.614 0.000 1.040 364 I CA -0.779 60.116 61.300 -0.675 0.000 1.068 364 I CB 2.412 39.780 38.000 -1.054 0.000 1.251 364 I HN 0.721 nan 8.210 nan 0.000 0.424 365 G N 1.664 110.263 108.800 -0.336 0.000 2.571 365 G HA2 0.420 4.381 3.960 0.001 0.000 0.304 365 G HA3 0.420 4.381 3.960 0.001 0.000 0.304 365 G C 0.168 175.013 174.900 -0.093 0.000 1.314 365 G CA -0.410 44.566 45.100 -0.207 0.000 0.975 365 G HN 0.629 nan 8.290 nan 0.000 0.485 366 S N 0.881 116.569 115.700 -0.020 0.000 2.593 366 S HA 0.131 4.602 4.470 0.001 0.000 0.217 366 S C -0.856 173.720 174.600 -0.039 0.000 0.966 366 S CA -0.063 58.123 58.200 -0.022 0.000 0.914 366 S CB 0.049 63.253 63.200 0.007 0.000 0.776 366 S HN 0.292 nan 8.310 nan 0.000 0.523 367 P HA 0.019 nan 4.420 nan 0.000 0.215 367 P C 1.742 179.081 177.300 0.065 0.000 1.153 367 P CA 1.775 64.885 63.100 0.016 0.000 0.853 367 P CB -0.182 31.536 31.700 0.030 0.000 0.788 368 A N -0.331 122.455 122.820 -0.055 0.000 1.872 368 A HA -0.119 4.202 4.320 0.001 0.000 0.214 368 A C 2.277 179.854 177.584 -0.012 0.000 1.187 368 A CA 1.998 53.965 52.037 -0.117 0.000 0.614 368 A CB -1.847 16.948 19.000 -0.342 0.000 0.826 368 A HN 0.150 nan 8.150 nan 0.000 0.442 369 V N -2.248 117.546 119.914 -0.200 0.000 2.407 369 V HA -0.188 3.932 4.120 0.001 0.000 0.248 369 V C 2.132 178.025 176.094 -0.334 0.000 1.055 369 V CA 2.730 64.692 62.300 -0.564 0.000 1.049 369 V CB -1.895 29.380 31.823 -0.913 0.000 0.662 369 V HN 0.423 nan 8.190 nan 0.000 0.455 370 T N 0.366 114.877 114.554 -0.073 0.000 2.821 370 T HA -0.118 4.232 4.350 0.001 0.000 0.267 370 T C 1.984 176.830 174.700 0.243 0.000 1.046 370 T CA 1.839 63.991 62.100 0.087 0.000 1.139 370 T CB -0.350 68.545 68.868 0.045 0.000 0.871 370 T HN 0.500 nan 8.240 nan 0.000 0.454 371 R N 2.079 122.752 120.500 0.289 0.000 2.091 371 R HA -0.050 4.290 4.340 0.001 0.000 0.238 371 R C 2.287 178.640 176.300 0.089 0.000 1.136 371 R CA 1.431 57.621 56.100 0.149 0.000 0.959 371 R CB -0.272 30.111 30.300 0.139 0.000 0.856 371 R HN 0.505 nan 8.270 nan 0.000 0.437 372 R N -1.418 119.139 120.500 0.094 0.000 2.313 372 R HA 0.193 4.533 4.340 0.001 0.000 0.199 372 R C 0.479 176.922 176.300 0.239 0.000 0.958 372 R CA 0.841 56.982 56.100 0.069 0.000 1.047 372 R CB 0.271 30.559 30.300 -0.020 0.000 0.955 372 R HN 0.335 nan 8.270 nan 0.000 0.481 373 G N 0.166 109.095 108.800 0.216 0.000 2.205 373 G HA2 -0.183 3.778 3.960 0.001 0.000 0.180 373 G HA3 -0.183 3.778 3.960 0.001 0.000 0.180 373 G C -0.335 174.689 174.900 0.207 0.000 1.004 373 G CA -0.611 44.676 45.100 0.312 0.000 0.670 373 G HN 0.154 nan 8.290 nan 0.000 0.496 374 F N 2.263 122.006 119.950 -0.346 0.000 2.529 374 F HA 0.553 5.081 4.527 0.001 0.000 0.365 374 F C 1.214 176.929 175.800 -0.143 0.000 1.102 374 F CA -0.067 57.678 58.000 -0.424 0.000 1.271 374 F CB 0.786 39.552 39.000 -0.389 0.000 1.120 374 F HN 0.037 nan 8.300 nan 0.000 0.579 375 K N 2.014 122.452 120.400 0.063 0.000 2.401 375 K HA 0.302 4.622 4.320 0.001 0.000 0.255 375 K C 0.982 177.591 176.600 0.015 0.000 1.062 375 K CA -0.737 55.580 56.287 0.050 0.000 0.999 375 K CB 0.686 33.219 32.500 0.055 0.000 1.415 375 K HN 0.322 nan 8.250 nan 0.000 0.576 376 E N 0.815 121.015 120.200 -0.000 0.000 2.072 376 E HA -0.168 4.182 4.350 0.001 0.000 0.191 376 E C 1.777 178.348 176.600 -0.049 0.000 0.985 376 E CA 1.578 57.966 56.400 -0.021 0.000 0.801 376 E CB -0.238 29.448 29.700 -0.023 0.000 0.750 376 E HN 0.590 nan 8.360 nan 0.000 0.452 377 A N 1.087 123.878 122.820 -0.049 0.000 1.908 377 A HA -0.265 4.056 4.320 0.001 0.000 0.218 377 A C 1.958 179.465 177.584 -0.128 0.000 1.181 377 A CA 1.865 53.858 52.037 -0.074 0.000 0.627 377 A CB -0.508 18.465 19.000 -0.046 0.000 0.818 377 A HN 0.141 nan 8.150 nan 0.000 0.445 378 E N -0.290 119.822 120.200 -0.147 0.000 2.072 378 E HA -0.117 4.233 4.350 0.001 0.000 0.191 378 E C 2.094 178.563 176.600 -0.219 0.000 0.985 378 E CA 1.549 57.782 56.400 -0.279 0.000 0.801 378 E CB -0.542 28.824 29.700 -0.557 0.000 0.750 378 E HN 0.637 nan 8.360 nan 0.000 0.452 379 V N -0.575 119.303 119.914 -0.060 0.000 2.515 379 V HA -0.171 3.949 4.120 0.001 0.000 0.250 379 V C 1.762 177.775 176.094 -0.135 0.000 1.058 379 V CA 1.474 63.767 62.300 -0.011 0.000 1.064 379 V CB -0.363 31.494 31.823 0.057 0.000 0.675 379 V HN 0.060 nan 8.190 nan 0.000 0.461 380 K N 0.533 120.834 120.400 -0.166 0.000 2.057 380 K HA -0.114 4.207 4.320 0.001 0.000 0.206 380 K C 2.272 178.670 176.600 -0.336 0.000 1.050 380 K CA 2.000 58.161 56.287 -0.210 0.000 0.935 380 K CB -0.255 32.150 32.500 -0.159 0.000 0.715 380 K HN 0.645 nan 8.250 nan 0.000 0.439 381 E N 0.827 120.773 120.200 -0.423 0.000 2.051 381 E HA -0.220 4.130 4.350 0.001 0.000 0.192 381 E C 2.045 177.893 176.600 -1.253 0.000 0.991 381 E CA 0.987 56.959 56.400 -0.714 0.000 0.799 381 E CB -0.168 29.147 29.700 -0.641 0.000 0.748 381 E HN 0.112 nan 8.360 nan 0.000 0.449 382 L N 1.374 121.998 121.223 -0.999 0.000 1.989 382 L HA -0.169 4.172 4.340 0.001 0.000 0.211 382 L C 2.290 178.941 176.870 -0.364 0.000 1.071 382 L CA 2.264 56.685 54.840 -0.699 0.000 0.749 382 L CB -0.772 41.184 42.059 -0.170 0.000 0.890 382 L HN 0.046 nan 8.230 nan 0.000 0.431 383 A N -0.566 122.056 122.820 -0.329 0.000 1.933 383 A HA -0.070 4.250 4.320 0.001 0.000 0.218 383 A C 2.330 179.605 177.584 -0.515 0.000 1.175 383 A CA 1.565 53.348 52.037 -0.423 0.000 0.628 383 A CB -1.592 17.117 19.000 -0.484 0.000 0.814 383 A HN 0.578 nan 8.150 nan 0.000 0.444 384 G N -0.785 107.766 108.800 -0.415 0.000 2.421 384 G HA2 -0.082 3.878 3.960 0.001 0.000 0.216 384 G HA3 -0.082 3.878 3.960 0.001 0.000 0.216 384 G C 0.712 175.586 174.900 -0.044 0.000 1.171 384 G CA 0.511 45.458 45.100 -0.254 0.000 0.775 384 G HN 0.467 nan 8.290 nan 0.000 0.543 388 D N 1.846 122.308 120.400 0.103 0.000 2.104 388 D HA -0.111 4.530 4.640 0.001 0.000 0.194 388 D C 1.905 178.272 176.300 0.111 0.000 0.994 388 D CA 1.614 55.684 54.000 0.117 0.000 0.830 388 D CB -0.293 40.584 40.800 0.129 0.000 0.959 388 D HN 0.374 nan 8.370 nan 0.000 0.452 389 V N 1.076 121.057 119.914 0.111 0.000 2.261 389 V HA -0.197 3.923 4.120 0.001 0.000 0.246 389 V C 2.641 178.802 176.094 0.112 0.000 1.047 389 V CA 1.190 63.548 62.300 0.097 0.000 1.015 389 V CB -0.512 31.367 31.823 0.094 0.000 0.642 389 V HN 0.189 nan 8.190 nan 0.000 0.446 390 L N -0.234 121.070 121.223 0.134 0.000 2.201 390 L HA -0.135 4.205 4.340 0.001 0.000 0.212 390 L C 2.210 179.227 176.870 0.245 0.000 1.105 390 L CA 1.094 56.044 54.840 0.183 0.000 0.775 390 L CB -0.697 41.468 42.059 0.178 0.000 0.913 390 L HN 0.336 nan 8.230 nan 0.000 0.440 391 D N 0.295 120.845 120.400 0.249 0.000 2.218 391 D HA -0.084 4.557 4.640 0.001 0.000 0.204 391 D C 0.566 176.937 176.300 0.119 0.000 0.976 391 D CA 1.091 55.209 54.000 0.198 0.000 0.853 391 D CB 0.069 40.971 40.800 0.171 0.000 0.939 391 D HN 0.250 nan 8.370 nan 0.000 0.481 392 N N 0.514 119.276 118.700 0.103 0.000 2.751 392 N HA 0.025 4.765 4.740 0.001 0.000 0.234 392 N C 1.064 176.613 175.510 0.065 0.000 1.403 392 N CA -0.030 53.063 53.050 0.071 0.000 0.747 392 N CB 1.282 39.804 38.487 0.058 0.000 1.326 392 N HN -0.002 nan 8.380 nan 0.000 0.532 393 I N -0.389 120.222 120.570 0.068 0.000 2.454 393 I HA -0.151 4.020 4.170 0.001 0.000 0.254 393 I C 1.194 177.338 176.117 0.044 0.000 1.156 393 I CA 1.769 63.105 61.300 0.060 0.000 1.433 393 I CB -0.589 37.449 38.000 0.062 0.000 1.082 393 I HN 0.183 nan 8.210 nan 0.000 0.432 394 N N 1.399 120.123 118.700 0.039 0.000 2.322 394 N HA -0.087 4.653 4.740 0.001 0.000 0.194 394 N C 0.018 175.543 175.510 0.025 0.000 1.126 394 N CA 0.009 53.077 53.050 0.030 0.000 0.845 394 N CB -0.533 37.970 38.487 0.026 0.000 0.976 394 N HN 0.399 nan 8.380 nan 0.000 0.475 395 D N 2.271 122.687 120.400 0.028 0.000 2.422 395 D HA -0.004 4.636 4.640 0.001 0.000 0.227 395 D C 1.375 177.685 176.300 0.016 0.000 1.190 395 D CA -0.358 53.655 54.000 0.022 0.000 0.905 395 D CB 0.693 41.509 40.800 0.026 0.000 1.034 395 D HN 0.167 nan 8.370 nan 0.000 0.507 396 E N 3.219 123.425 120.200 0.011 0.000 2.153 396 E HA -0.234 4.116 4.350 0.001 0.000 0.194 396 E C 1.585 178.183 176.600 -0.003 0.000 0.988 396 E CA 0.984 57.387 56.400 0.005 0.000 0.811 396 E CB -0.539 29.163 29.700 0.004 0.000 0.746 396 E HN 0.430 nan 8.360 nan 0.000 0.466 397 A N 1.439 124.257 122.820 -0.003 0.000 1.908 397 A HA -0.150 4.170 4.320 0.001 0.000 0.218 397 A C 2.443 180.017 177.584 -0.017 0.000 1.181 397 A CA 2.235 54.266 52.037 -0.010 0.000 0.627 397 A CB -1.049 17.948 19.000 -0.006 0.000 0.818 397 A HN 0.360 nan 8.150 nan 0.000 0.445 398 T N 0.401 114.951 114.554 -0.006 0.000 2.770 398 T HA -0.062 4.288 4.350 0.001 0.000 0.263 398 T C 1.819 176.507 174.700 -0.021 0.000 1.039 398 T CA 1.272 63.368 62.100 -0.007 0.000 1.142 398 T CB -0.267 68.612 68.868 0.018 0.000 0.868 398 T HN 0.303 nan 8.240 nan 0.000 0.435 399 I N 1.741 122.305 120.570 -0.009 0.000 2.163 399 I HA -0.124 4.046 4.170 0.001 0.000 0.243 399 I C 2.525 178.618 176.117 -0.040 0.000 1.085 399 I CA 1.477 62.769 61.300 -0.012 0.000 1.347 399 I CB -1.133 36.868 38.000 0.002 0.000 1.044 399 I HN 0.251 nan 8.210 nan 0.000 0.408 400 E N 0.247 120.422 120.200 -0.041 0.000 2.106 400 E HA -0.198 4.152 4.350 0.001 0.000 0.192 400 E C 2.273 178.820 176.600 -0.088 0.000 0.984 400 E CA 0.737 57.104 56.400 -0.055 0.000 0.806 400 E CB -0.317 29.359 29.700 -0.040 0.000 0.750 400 E HN 0.448 nan 8.360 nan 0.000 0.458 401 R N 0.656 121.100 120.500 -0.095 0.000 2.066 401 R HA -0.089 4.252 4.340 0.001 0.000 0.232 401 R C 2.340 178.497 176.300 -0.239 0.000 1.131 401 R CA 1.097 57.115 56.100 -0.137 0.000 0.955 401 R CB -0.068 30.166 30.300 -0.109 0.000 0.851 401 R HN -0.020 nan 8.270 nan 0.000 0.432 402 V N 1.360 121.130 119.914 -0.240 0.000 2.295 402 V HA -0.250 3.870 4.120 0.001 0.000 0.246 402 V C 2.392 178.292 176.094 -0.323 0.000 1.049 402 V CA 1.995 64.072 62.300 -0.373 0.000 1.024 402 V CB -0.522 31.194 31.823 -0.179 0.000 0.648 402 V HN 0.390 nan 8.190 nan 0.000 0.447 403 K N 0.148 120.441 120.400 -0.177 0.000 2.044 403 K HA -0.252 4.068 4.320 0.001 0.000 0.210 403 K C 2.191 178.693 176.600 -0.163 0.000 1.049 403 K CA 1.835 58.040 56.287 -0.137 0.000 0.927 403 K CB -0.379 32.067 32.500 -0.090 0.000 0.713 403 K HN 0.447 nan 8.250 nan 0.000 0.443 404 A N 1.205 123.923 122.820 -0.170 0.000 1.902 404 A HA -0.187 4.134 4.320 0.001 0.000 0.217 404 A C 1.890 179.357 177.584 -0.194 0.000 1.181 404 A CA 1.730 53.677 52.037 -0.150 0.000 0.623 404 A CB -0.340 18.585 19.000 -0.125 0.000 0.818 404 A HN 0.318 nan 8.150 nan 0.000 0.443 405 K N -0.475 119.721 120.400 -0.339 0.000 2.057 405 K HA -0.054 4.267 4.320 0.001 0.000 0.207 405 K C 1.873 178.262 176.600 -0.352 0.000 1.049 405 K CA 1.313 57.320 56.287 -0.467 0.000 0.931 405 K CB -0.378 31.509 32.500 -1.022 0.000 0.714 405 K HN 0.290 nan 8.250 nan 0.000 0.440 406 V N 1.972 121.690 119.914 -0.327 0.000 2.287 406 V HA -0.260 3.860 4.120 0.001 0.000 0.248 406 V C 2.227 178.339 176.094 0.030 0.000 1.053 406 V CA 1.697 63.981 62.300 -0.027 0.000 1.027 406 V CB -0.412 31.412 31.823 0.002 0.000 0.646 406 V HN 0.259 nan 8.190 nan 0.000 0.447 407 L N -0.460 120.739 121.223 -0.040 0.000 2.046 407 L HA -0.174 4.166 4.340 0.001 0.000 0.208 407 L C 2.382 179.263 176.870 0.018 0.000 1.077 407 L CA 1.562 56.392 54.840 -0.017 0.000 0.747 407 L CB -0.752 41.277 42.059 -0.050 0.000 0.896 407 L HN 0.304 nan 8.230 nan 0.000 0.432 408 D N 0.141 120.539 120.400 -0.003 0.000 2.123 408 D HA -0.196 4.444 4.640 0.001 0.000 0.196 408 D C 2.015 178.360 176.300 0.075 0.000 0.992 408 D CA 1.533 55.542 54.000 0.016 0.000 0.833 408 D CB -0.061 40.734 40.800 -0.009 0.000 0.954 408 D HN 0.381 nan 8.370 nan 0.000 0.455 409 I N -0.460 120.195 120.570 0.141 0.000 2.406 409 I HA -0.136 4.034 4.170 0.001 0.000 0.249 409 I C 2.063 178.392 176.117 0.354 0.000 1.122 409 I CA 0.916 62.368 61.300 0.253 0.000 1.431 409 I CB -0.713 37.472 38.000 0.308 0.000 1.087 409 I HN -0.076 nan 8.210 nan 0.000 0.424 410 C N 1.633 121.111 119.300 0.296 0.000 2.401 410 C HA -0.112 4.348 4.460 0.001 0.000 0.276 410 C C 3.105 178.210 174.990 0.192 0.000 1.233 410 C CA 1.170 60.355 59.018 0.278 0.000 1.753 410 C CB -1.943 25.903 27.740 0.177 0.000 2.029 410 C HN 0.724 nan 8.230 nan 0.000 0.478 411 A N 0.971 123.859 122.820 0.113 0.000 1.972 411 A HA -0.187 4.133 4.320 0.001 0.000 0.219 411 A C 2.190 179.784 177.584 0.017 0.000 1.169 411 A CA 1.707 53.776 52.037 0.053 0.000 0.635 411 A CB -0.496 18.518 19.000 0.023 0.000 0.810 411 A HN 0.826 nan 8.150 nan 0.000 0.446 412 R N -2.418 118.076 120.500 -0.011 0.000 2.334 412 R HA 0.256 4.597 4.340 0.001 0.000 0.216 412 R C -0.796 175.279 176.300 -0.375 0.000 0.905 412 R CA 0.005 55.990 56.100 -0.192 0.000 1.064 412 R CB -0.137 30.000 30.300 -0.271 0.000 1.046 412 R HN 0.297 nan 8.270 nan 0.000 0.508 413 F N 3.091 123.075 119.950 0.056 0.000 2.530 413 F HA 0.444 4.971 4.527 0.001 0.000 0.318 413 F C -2.175 173.646 175.800 0.035 0.000 1.356 413 F CA -2.915 55.138 58.000 0.089 0.000 1.135 413 F CB 1.178 40.329 39.000 0.252 0.000 1.315 413 F HN -0.062 nan 8.300 nan 0.000 0.549 414 P HA 0.026 nan 4.420 nan 0.000 0.268 414 P C 0.905 178.161 177.300 -0.075 0.000 1.205 414 P CA 0.260 63.371 63.100 0.018 0.000 0.771 414 P CB 2.177 33.882 31.700 0.008 0.000 0.858 415 V N 2.599 122.373 119.914 -0.232 0.000 2.346 415 V HA -0.076 4.045 4.120 0.001 0.000 0.244 415 V C 0.616 176.332 176.094 -0.630 0.000 1.037 415 V CA 1.535 63.483 62.300 -0.587 0.000 1.029 415 V CB -0.964 30.239 31.823 -1.032 0.000 0.663 415 V HN 0.482 nan 8.190 nan 0.000 0.454 416 Y N -1.384 118.869 120.300 -0.078 0.000 2.485 416 Y HA 0.768 5.318 4.550 0.001 0.000 0.345 416 Y C 0.069 175.962 175.900 -0.012 0.000 0.998 416 Y CA -0.216 57.865 58.100 -0.032 0.000 1.059 416 Y CB 1.876 40.322 38.460 -0.023 0.000 1.234 416 Y HN 0.142 nan 8.280 nan 0.000 0.461 417 A N 0.000 122.923 122.820 0.172 0.000 2.254 417 A HA 0.000 4.320 4.320 0.001 0.000 0.244 417 A CA 0.000 52.097 52.037 0.101 0.000 0.836 417 A CB 0.000 19.036 19.000 0.059 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486