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 2x01_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAAT DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGII 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.274 176.300 -0.044 0.000 1.140 19 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 19 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 20 G N 0.180 108.964 108.800 -0.027 0.000 2.833 20 G HA2 0.377 4.336 3.960 -0.002 0.000 0.214 20 G HA3 0.377 4.336 3.960 -0.002 0.000 0.214 20 G C -0.043 174.849 174.900 -0.012 0.000 1.075 20 G CA 0.765 45.853 45.100 -0.019 0.000 0.799 20 G HN 0.860 nan 8.290 nan 0.000 0.541 21 S N -0.912 114.783 115.700 -0.008 0.000 2.537 21 S HA 0.722 5.191 4.470 -0.002 0.000 0.270 21 S C -1.540 173.058 174.600 -0.003 0.000 1.142 21 S CA -0.752 57.444 58.200 -0.006 0.000 0.870 21 S CB 2.348 65.545 63.200 -0.005 0.000 1.112 21 S HN 0.305 nan 8.310 nan 0.000 0.466 22 I N 1.804 122.369 120.570 -0.008 0.000 2.582 22 I HA 0.713 4.882 4.170 -0.002 0.000 0.292 22 I C -0.836 175.264 176.117 -0.028 0.000 1.066 22 I CA -0.021 61.272 61.300 -0.012 0.000 1.053 22 I CB 2.267 40.265 38.000 -0.004 0.000 1.241 22 I HN 0.927 nan 8.210 nan 0.000 0.421 23 T N 5.155 119.679 114.554 -0.050 0.000 2.900 23 T HA 0.344 4.693 4.350 -0.002 0.000 0.295 23 T C -1.173 173.452 174.700 -0.126 0.000 1.044 23 T CA -0.493 61.561 62.100 -0.077 0.000 0.995 23 T CB 1.523 70.345 68.868 -0.076 0.000 1.072 23 T HN 0.707 nan 8.240 nan 0.000 0.473 24 E N 2.758 122.886 120.200 -0.120 0.000 2.174 24 E HA 0.264 4.613 4.350 -0.002 0.000 0.282 24 E C -0.574 175.901 176.600 -0.209 0.000 0.992 24 E CA -0.332 55.982 56.400 -0.143 0.000 0.803 24 E CB 0.598 30.249 29.700 -0.082 0.000 1.090 24 E HN 0.642 nan 8.360 nan 0.000 0.396 25 N N 3.269 121.763 118.700 -0.343 0.000 2.800 25 N HA 0.029 4.768 4.740 -0.002 0.000 0.240 25 N C 0.852 176.228 175.510 -0.224 0.000 1.096 25 N CA -0.068 52.727 53.050 -0.424 0.000 0.877 25 N CB 0.583 38.471 38.487 -0.999 0.000 1.138 25 N HN 0.510 nan 8.380 nan 0.000 0.509 26 T N -1.274 113.230 114.554 -0.083 0.000 2.897 26 T HA -0.202 4.147 4.350 -0.002 0.000 0.271 26 T C 1.921 176.678 174.700 0.096 0.000 1.084 26 T CA 1.544 63.652 62.100 0.013 0.000 1.123 26 T CB -0.334 68.539 68.868 0.008 0.000 0.865 26 T HN 0.411 nan 8.240 nan 0.000 0.496 27 S N -0.680 115.075 115.700 0.090 0.000 2.507 27 S HA -0.050 4.419 4.470 -0.002 0.000 0.235 27 S C 1.274 176.098 174.600 0.374 0.000 0.988 27 S CA 0.005 58.315 58.200 0.184 0.000 0.944 27 S CB -0.864 62.428 63.200 0.154 0.000 0.762 27 S HN 0.670 nan 8.310 nan 0.000 0.526 28 W N 2.451 123.838 121.300 0.145 0.000 3.180 28 W HA 0.390 5.051 4.660 0.002 0.000 0.254 28 W C 1.216 177.935 176.519 0.335 0.000 1.318 28 W CA -1.044 56.435 57.345 0.222 0.000 1.608 28 W CB -0.989 28.639 29.460 0.280 0.000 1.124 28 W HN 0.359 nan 8.180 nan 0.000 0.694 29 N N 0.217 119.187 118.700 0.449 0.000 2.463 29 N HA -0.103 4.636 4.740 -0.002 0.000 0.181 29 N C 1.787 177.502 175.510 0.341 0.000 1.078 29 N CA 0.590 53.882 53.050 0.403 0.000 0.902 29 N CB -0.234 38.366 38.487 0.188 0.000 0.970 29 N HN 0.266 nan 8.380 nan 0.000 0.451 30 K N 1.515 122.065 120.400 0.250 0.000 2.034 30 K HA -0.195 4.124 4.320 -0.002 0.000 0.214 30 K C 1.137 177.800 176.600 0.106 0.000 1.051 30 K CA 1.321 57.697 56.287 0.148 0.000 0.931 30 K CB 0.169 32.736 32.500 0.112 0.000 0.715 30 K HN -0.019 nan 8.250 nan 0.000 0.446 31 E N 0.121 120.357 120.200 0.062 0.000 2.051 31 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 31 E C 2.043 178.594 176.600 -0.082 0.000 0.991 31 E CA 1.218 57.561 56.400 -0.095 0.000 0.799 31 E CB -0.444 29.086 29.700 -0.283 0.000 0.748 31 E HN 0.348 nan 8.360 nan 0.000 0.449 32 F N 1.498 121.478 119.950 0.050 0.000 2.069 32 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 32 F C 2.761 178.583 175.800 0.036 0.000 1.113 32 F CA 1.298 59.334 58.000 0.059 0.000 1.214 32 F CB -0.744 38.302 39.000 0.077 0.000 0.978 32 F HN -0.084 nan 8.300 nan 0.000 0.474 33 S N 0.161 116.004 115.700 0.238 0.000 2.353 33 S HA -0.268 4.201 4.470 -0.002 0.000 0.222 33 S C 2.378 177.024 174.600 0.077 0.000 1.035 33 S CA 1.203 59.481 58.200 0.130 0.000 1.025 33 S CB -0.951 62.314 63.200 0.107 0.000 0.902 33 S HN 0.396 nan 8.310 nan 0.000 0.440 34 A N 1.491 124.343 122.820 0.053 0.000 1.958 34 A HA -0.183 4.136 4.320 -0.002 0.000 0.221 34 A C 1.836 179.421 177.584 0.002 0.000 1.178 34 A CA 1.606 53.651 52.037 0.013 0.000 0.642 34 A CB -0.366 18.624 19.000 -0.016 0.000 0.816 34 A HN 0.419 nan 8.150 nan 0.000 0.453 35 E N -1.553 118.651 120.200 0.007 0.000 2.474 35 E HA 0.371 4.720 4.350 -0.002 0.000 0.195 35 E C 0.749 177.366 176.600 0.029 0.000 1.039 35 E CA 0.577 56.975 56.400 -0.003 0.000 0.881 35 E CB -0.116 29.561 29.700 -0.037 0.000 0.970 35 E HN 0.858 nan 8.360 nan 0.000 0.486 36 A N 0.610 123.462 122.820 0.052 0.000 2.745 36 A HA -0.186 4.133 4.320 -0.002 0.000 0.296 36 A C 0.310 177.943 177.584 0.083 0.000 1.500 36 A CA 0.634 52.708 52.037 0.061 0.000 0.766 36 A CB -2.188 16.834 19.000 0.037 0.000 1.030 36 A HN 0.070 nan 8.150 nan 0.000 0.489 37 V N 0.425 120.424 119.914 0.141 0.000 2.394 37 V HA 0.232 4.351 4.120 -0.002 0.000 0.282 37 V C 0.556 176.771 176.094 0.201 0.000 1.031 37 V CA -0.399 62.014 62.300 0.188 0.000 0.881 37 V CB 1.538 33.517 31.823 0.260 0.000 0.982 37 V HN 0.597 nan 8.190 nan 0.000 0.451 38 N N 3.457 122.210 118.700 0.088 0.000 2.401 38 N HA 0.602 5.341 4.740 -0.002 0.000 0.255 38 N C 0.210 175.678 175.510 -0.071 0.000 1.110 38 N CA 0.152 53.196 53.050 -0.011 0.000 0.949 38 N CB 1.045 39.517 38.487 -0.025 0.000 1.110 38 N HN 0.968 nan 8.380 nan 0.000 0.490 39 G N 0.196 108.851 108.800 -0.241 0.000 2.506 39 G HA2 0.478 4.437 3.960 -0.002 0.000 0.292 39 G HA3 0.478 4.437 3.960 -0.002 0.000 0.292 39 G C -1.952 172.542 174.900 -0.677 0.000 1.425 39 G CA -0.420 44.471 45.100 -0.347 0.000 0.788 39 G HN 0.415 nan 8.290 nan 0.000 0.490 40 V N -0.377 119.252 119.914 -0.476 0.000 2.925 40 V HA 0.896 5.015 4.120 -0.002 0.000 0.311 40 V C -1.900 174.309 176.094 0.191 0.000 1.104 40 V CA -0.984 61.189 62.300 -0.212 0.000 0.954 40 V CB 1.950 33.712 31.823 -0.103 0.000 1.022 40 V HN 1.039 nan 8.190 nan 0.000 0.427 41 F N 4.998 125.140 119.950 0.320 0.000 2.547 41 F HA 0.816 5.342 4.527 -0.002 0.000 0.316 41 F C -0.956 175.134 175.800 0.483 0.000 1.121 41 F CA -0.752 57.544 58.000 0.493 0.000 0.911 41 F CB 2.156 41.505 39.000 0.582 0.000 1.179 41 F HN 0.357 nan 8.300 nan 0.000 0.443 42 V N 6.857 126.735 119.914 -0.060 0.000 2.531 42 V HA 0.570 4.689 4.120 -0.002 0.000 0.301 42 V C -1.336 174.539 176.094 -0.364 0.000 1.034 42 V CA -0.720 61.550 62.300 -0.051 0.000 0.865 42 V CB 1.639 33.507 31.823 0.075 0.000 0.995 42 V HN 0.650 nan 8.190 nan 0.000 0.424 43 L N 6.072 127.228 121.223 -0.111 0.000 2.409 43 L HA 0.844 5.183 4.340 -0.002 0.000 0.272 43 L C -0.734 176.252 176.870 0.193 0.000 0.980 43 L CA 0.204 55.035 54.840 -0.014 0.000 0.826 43 L CB 1.497 43.602 42.059 0.077 0.000 1.268 43 L HN 0.804 nan 8.230 nan 0.000 0.407 44 c N 3.076 121.819 118.600 0.238 0.000 2.707 44 c HA 0.630 5.199 4.570 -0.002 0.000 0.313 44 c C -0.355 173.881 174.090 0.244 0.000 1.209 44 c CA -1.145 55.320 56.329 0.227 0.000 1.635 44 c CB 1.879 44.503 42.510 0.191 0.000 2.206 44 c HN 0.798 nan 8.230 nan 0.000 0.485 45 K N 0.780 121.267 120.400 0.144 0.000 2.358 45 K HA 0.326 4.645 4.320 -0.002 0.000 0.260 45 K C 0.809 177.403 176.600 -0.009 0.000 0.956 45 K CA -0.096 56.181 56.287 -0.016 0.000 0.834 45 K CB 1.458 33.971 32.500 0.022 0.000 1.102 45 K HN 0.733 nan 8.250 nan 0.000 0.431 46 S N 1.337 117.002 115.700 -0.059 0.000 2.382 46 S HA -0.135 4.334 4.470 -0.002 0.000 0.228 46 S C 1.613 176.202 174.600 -0.017 0.000 1.027 46 S CA 2.117 60.335 58.200 0.029 0.000 0.991 46 S CB 0.007 63.210 63.200 0.004 0.000 0.823 46 S HN 0.755 nan 8.310 nan 0.000 0.469 47 S N 0.841 116.506 115.700 -0.058 0.000 2.406 47 S HA -0.026 4.443 4.470 -0.002 0.000 0.228 47 S C 1.821 176.412 174.600 -0.014 0.000 1.020 47 S CA 1.134 59.314 58.200 -0.033 0.000 0.965 47 S CB -0.481 62.694 63.200 -0.042 0.000 0.798 47 S HN 0.620 nan 8.310 nan 0.000 0.488 48 S N 0.604 116.298 115.700 -0.009 0.000 2.535 48 S HA 0.335 4.804 4.470 -0.002 0.000 0.214 48 S C 0.501 175.103 174.600 0.004 0.000 0.980 48 S CA -0.279 57.923 58.200 0.003 0.000 0.907 48 S CB -0.533 62.675 63.200 0.014 0.000 0.790 48 S HN 0.460 nan 8.310 nan 0.000 0.510 49 K N 1.627 122.029 120.400 0.003 0.000 3.035 49 K HA -0.154 4.165 4.320 -0.002 0.000 0.262 49 K C -0.377 176.228 176.600 0.008 0.000 1.024 49 K CA 0.760 57.046 56.287 -0.001 0.000 0.748 49 K CB -2.102 30.388 32.500 -0.016 0.000 1.247 49 K HN 0.746 nan 8.250 nan 0.000 0.482 50 S N -0.954 114.762 115.700 0.027 0.000 2.503 50 S HA 0.691 5.160 4.470 -0.002 0.000 0.301 50 S C 0.030 174.665 174.600 0.058 0.000 1.087 50 S CA -0.994 57.225 58.200 0.031 0.000 1.042 50 S CB 1.989 65.206 63.200 0.028 0.000 1.043 50 S HN 0.252 nan 8.310 nan 0.000 0.489 51 c N 2.265 120.891 118.600 0.044 0.000 2.493 51 c HA 0.983 5.552 4.570 -0.002 0.000 0.326 51 c C 0.612 174.717 174.090 0.025 0.000 1.200 51 c CA -0.400 55.965 56.329 0.060 0.000 1.739 51 c CB 0.745 43.284 42.510 0.047 0.000 2.300 51 c HN 1.157 nan 8.230 nan 0.000 0.500 52 A N 1.518 124.360 122.820 0.037 0.000 2.380 52 A HA 0.946 5.265 4.320 -0.002 0.000 0.315 52 A C -0.441 177.110 177.584 -0.054 0.000 1.101 52 A CA -0.314 51.649 52.037 -0.123 0.000 0.771 52 A CB 1.718 20.526 19.000 -0.321 0.000 1.287 52 A HN 0.873 nan 8.150 nan 0.000 0.436 53 T N -0.713 113.740 114.554 -0.168 0.000 2.821 53 T HA 0.350 4.699 4.350 -0.002 0.000 0.306 53 T C 0.406 175.128 174.700 0.037 0.000 1.313 53 T CA -0.054 62.103 62.100 0.095 0.000 1.012 53 T CB 1.060 69.993 68.868 0.107 0.000 1.298 53 T HN 0.785 nan 8.240 nan 0.000 0.502 54 N N 1.496 120.377 118.700 0.303 0.000 2.416 54 N HA 0.043 4.782 4.740 -0.002 0.000 0.177 54 N C -0.107 175.425 175.510 0.036 0.000 1.036 54 N CA 0.470 53.645 53.050 0.207 0.000 0.901 54 N CB 0.356 39.041 38.487 0.331 0.000 0.976 54 N HN 0.676 nan 8.380 nan 0.000 0.444 55 D N 0.006 120.416 120.400 0.016 0.000 2.365 55 D HA 0.166 4.805 4.640 -0.002 0.000 0.235 55 D C 0.756 177.051 176.300 -0.009 0.000 1.368 55 D CA -0.295 53.688 54.000 -0.027 0.000 1.001 55 D CB 1.305 42.055 40.800 -0.084 0.000 1.364 55 D HN -0.115 nan 8.370 nan 0.000 0.577 56 L N 2.105 123.321 121.223 -0.011 0.000 2.079 56 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 56 L C 2.624 179.495 176.870 0.003 0.000 1.081 56 L CA 1.771 56.609 54.840 -0.003 0.000 0.752 56 L CB -0.235 41.817 42.059 -0.012 0.000 0.896 56 L HN 0.426 nan 8.230 nan 0.000 0.433 57 A N -0.071 122.745 122.820 -0.005 0.000 1.858 57 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 57 A C 2.432 180.022 177.584 0.010 0.000 1.190 57 A CA 1.772 53.808 52.037 -0.003 0.000 0.617 57 A CB -0.552 18.442 19.000 -0.010 0.000 0.827 57 A HN 0.318 nan 8.150 nan 0.000 0.443 58 R N -0.556 119.949 120.500 0.008 0.000 2.115 58 R HA -0.034 4.305 4.340 -0.002 0.000 0.230 58 R C 2.266 178.611 176.300 0.075 0.000 1.111 58 R CA 1.154 57.279 56.100 0.041 0.000 0.976 58 R CB -0.371 29.917 30.300 -0.019 0.000 0.870 58 R HN 0.456 nan 8.270 nan 0.000 0.445 59 A N -0.140 122.711 122.820 0.052 0.000 1.986 59 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 59 A C 1.954 179.594 177.584 0.093 0.000 1.171 59 A CA 2.041 54.128 52.037 0.083 0.000 0.640 59 A CB -0.263 18.779 19.000 0.070 0.000 0.811 59 A HN 0.379 nan 8.150 nan 0.000 0.451 60 S N -0.674 115.061 115.700 0.059 0.000 2.535 60 S HA 0.113 4.582 4.470 -0.002 0.000 0.214 60 S C 0.624 175.233 174.600 0.015 0.000 0.980 60 S CA -0.168 58.056 58.200 0.040 0.000 0.907 60 S CB 0.121 63.331 63.200 0.016 0.000 0.790 60 S HN 0.534 nan 8.310 nan 0.000 0.510 61 K N 2.186 122.594 120.400 0.014 0.000 2.326 61 K HA 0.192 4.511 4.320 -0.002 0.000 0.275 61 K C -0.274 176.194 176.600 -0.221 0.000 1.018 61 K CA 0.372 56.585 56.287 -0.122 0.000 0.962 61 K CB 0.518 32.948 32.500 -0.118 0.000 0.953 61 K HN 0.287 nan 8.250 nan 0.000 0.475 62 E N 1.852 121.821 120.200 -0.386 0.000 2.179 62 E HA 0.292 4.641 4.350 -0.002 0.000 0.275 62 E C -1.266 175.069 176.600 -0.442 0.000 0.945 62 E CA -0.556 55.704 56.400 -0.233 0.000 0.792 62 E CB 1.049 30.698 29.700 -0.085 0.000 1.125 62 E HN 0.322 nan 8.360 nan 0.000 0.397 63 Y N 0.646 121.094 120.300 0.247 0.000 2.545 63 Y HA 0.299 4.847 4.550 -0.002 0.000 0.348 63 Y C -0.040 176.090 175.900 0.384 0.000 1.002 63 Y CA -1.186 57.073 58.100 0.265 0.000 1.039 63 Y CB 1.063 39.628 38.460 0.175 0.000 1.271 63 Y HN 0.341 nan 8.280 nan 0.000 0.467 64 L N 4.932 126.423 121.223 0.447 0.000 2.678 64 L HA -0.085 4.254 4.340 -0.002 0.000 0.285 64 L C -1.309 175.908 176.870 0.578 0.000 1.233 64 L CA -0.570 54.508 54.840 0.396 0.000 0.920 64 L CB 0.545 42.769 42.059 0.276 0.000 1.176 64 L HN 0.540 nan 8.230 nan 0.000 0.495 65 P HA -0.106 nan 4.420 nan 0.000 0.225 65 P C 0.811 178.255 177.300 0.239 0.000 1.156 65 P CA 1.205 64.408 63.100 0.172 0.000 0.787 65 P CB 0.193 32.031 31.700 0.230 0.000 0.802 66 A N 0.859 123.899 122.820 0.367 0.000 5.584 66 A HA -0.274 4.045 4.320 -0.002 0.000 0.303 66 A C 1.909 179.735 177.584 0.403 0.000 1.923 66 A CA 1.841 54.102 52.037 0.373 0.000 0.717 66 A CB -2.242 16.973 19.000 0.358 0.000 1.281 66 A HN 0.336 nan 8.150 nan 0.000 0.379 67 A N -1.424 121.574 122.820 0.297 0.000 2.178 67 A HA 0.159 4.478 4.320 -0.002 0.000 0.218 67 A C 2.263 179.872 177.584 0.043 0.000 1.157 67 A CA 2.826 54.958 52.037 0.159 0.000 0.689 67 A CB -1.525 17.554 19.000 0.132 0.000 0.787 67 A HN 2.373 nan 8.150 nan 0.000 0.465 68 T N -3.562 111.032 114.554 0.068 0.000 2.849 68 T HA -0.183 4.166 4.350 -0.002 0.000 0.270 68 T C 1.521 176.189 174.700 -0.054 0.000 1.066 68 T CA 1.364 63.448 62.100 -0.026 0.000 1.130 68 T CB -0.573 68.175 68.868 -0.200 0.000 0.864 68 T HN 0.364 nan 8.240 nan 0.000 0.481 69 F N 2.057 121.900 119.950 -0.178 0.000 2.546 69 F HA 0.232 4.758 4.527 -0.002 0.000 0.298 69 F C 2.089 177.594 175.800 -0.491 0.000 1.120 69 F CA 0.332 58.127 58.000 -0.341 0.000 1.456 69 F CB -0.262 38.513 39.000 -0.376 0.000 1.088 69 F HN 0.066 nan 8.300 nan 0.000 0.572 70 K N 0.301 120.382 120.400 -0.532 0.000 2.211 70 K HA -0.181 4.139 4.320 -0.002 0.000 0.204 70 K C 1.959 178.337 176.600 -0.370 0.000 1.047 70 K CA 1.615 57.492 56.287 -0.682 0.000 0.935 70 K CB -0.227 31.677 32.500 -0.994 0.000 0.728 70 K HN 0.362 nan 8.250 nan 0.000 0.452 71 I N 1.543 121.944 120.570 -0.281 0.000 2.045 71 I HA -0.257 3.912 4.170 -0.002 0.000 0.233 71 I C -0.837 175.184 176.117 -0.161 0.000 1.048 71 I CA 1.361 62.598 61.300 -0.105 0.000 1.313 71 I CB -1.449 36.605 38.000 0.090 0.000 1.043 71 I HN 0.093 nan 8.210 nan 0.000 0.393 72 P HA -0.202 nan 4.420 nan 0.000 0.216 72 P C 1.083 178.149 177.300 -0.391 0.000 1.150 72 P CA 1.898 64.776 63.100 -0.371 0.000 0.843 72 P CB -0.416 30.706 31.700 -0.964 0.000 0.787 73 N N -0.362 117.936 118.700 -0.669 0.000 2.216 73 N HA -0.099 4.640 4.740 -0.002 0.000 0.183 73 N C 1.868 177.305 175.510 -0.121 0.000 1.017 73 N CA 0.888 53.702 53.050 -0.392 0.000 0.861 73 N CB -0.188 38.046 38.487 -0.422 0.000 0.986 73 N HN -0.038 nan 8.380 nan 0.000 0.428 74 A N 1.413 124.243 122.820 0.018 0.000 1.908 74 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 74 A C 2.084 179.646 177.584 -0.037 0.000 1.181 74 A CA 1.054 53.115 52.037 0.041 0.000 0.627 74 A CB -0.640 18.447 19.000 0.145 0.000 0.818 74 A HN 0.320 nan 8.150 nan 0.000 0.445 75 I N -0.486 120.056 120.570 -0.046 0.000 2.202 75 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 75 I C 2.254 178.323 176.117 -0.081 0.000 1.091 75 I CA 1.411 62.690 61.300 -0.034 0.000 1.368 75 I CB -0.356 37.637 38.000 -0.012 0.000 1.058 75 I HN 0.299 nan 8.210 nan 0.000 0.410 76 I N 0.685 121.174 120.570 -0.136 0.000 2.315 76 I HA -0.150 4.019 4.170 -0.002 0.000 0.248 76 I C 2.677 178.638 176.117 -0.259 0.000 1.117 76 I CA 1.420 62.501 61.300 -0.366 0.000 1.404 76 I CB -0.894 36.890 38.000 -0.360 0.000 1.071 76 I HN 0.223 nan 8.210 nan 0.000 0.419 77 G N 1.139 109.846 108.800 -0.154 0.000 2.422 77 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 77 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 77 G C 1.737 176.589 174.900 -0.080 0.000 1.146 77 G CA 0.506 45.543 45.100 -0.105 0.000 0.769 77 G HN 0.237 nan 8.290 nan 0.000 0.547 78 L N -0.276 120.901 121.223 -0.078 0.000 2.005 78 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 78 L C 2.849 179.684 176.870 -0.059 0.000 1.072 78 L CA 1.460 56.267 54.840 -0.055 0.000 0.744 78 L CB -0.304 41.730 42.059 -0.041 0.000 0.895 78 L HN 0.173 nan 8.230 nan 0.000 0.433 79 E N 0.009 120.153 120.200 -0.093 0.000 2.058 79 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 79 E C 2.071 178.643 176.600 -0.045 0.000 0.997 79 E CA 2.028 58.383 56.400 -0.075 0.000 0.801 79 E CB -0.240 29.354 29.700 -0.177 0.000 0.746 79 E HN 0.517 nan 8.360 nan 0.000 0.450 80 T N -3.395 111.106 114.554 -0.088 0.000 3.113 80 T HA 0.116 4.465 4.350 -0.002 0.000 0.263 80 T C 1.559 176.253 174.700 -0.010 0.000 1.143 80 T CA 0.812 62.898 62.100 -0.024 0.000 1.090 80 T CB -0.256 68.592 68.868 -0.034 0.000 0.922 80 T HN 0.351 nan 8.240 nan 0.000 0.521 81 G N 0.339 109.125 108.800 -0.023 0.000 2.148 81 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.254 81 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.254 81 G C 0.842 175.731 174.900 -0.018 0.000 0.981 81 G CA 0.253 45.342 45.100 -0.018 0.000 0.670 81 G HN 0.545 nan 8.290 nan 0.000 0.528 82 V N 0.184 120.087 119.914 -0.017 0.000 2.515 82 V HA 0.114 4.234 4.120 -0.002 0.000 0.250 82 V C 1.632 177.723 176.094 -0.004 0.000 1.058 82 V CA 1.763 64.059 62.300 -0.006 0.000 1.064 82 V CB -0.143 31.677 31.823 -0.004 0.000 0.675 82 V HN 0.523 nan 8.190 nan 0.000 0.461 83 I N -0.097 120.465 120.570 -0.014 0.000 2.336 83 I HA 0.225 4.394 4.170 -0.002 0.000 0.292 83 I C 1.026 177.113 176.117 -0.049 0.000 0.991 83 I CA -0.259 61.029 61.300 -0.018 0.000 1.227 83 I CB 1.613 39.631 38.000 0.029 0.000 1.366 83 I HN -0.029 nan 8.210 nan 0.000 0.466 84 K N 3.773 124.125 120.400 -0.081 0.000 2.025 84 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 84 K C 0.232 176.797 176.600 -0.058 0.000 1.049 84 K CA 1.284 57.532 56.287 -0.066 0.000 0.933 84 K CB 0.031 32.484 32.500 -0.078 0.000 0.714 84 K HN 0.829 nan 8.250 nan 0.000 0.438 85 N N -2.052 116.605 118.700 -0.072 0.000 3.373 85 N HA -0.105 4.634 4.740 -0.002 0.000 0.275 85 N C -0.195 175.254 175.510 -0.102 0.000 1.489 85 N CA -0.511 52.490 53.050 -0.082 0.000 0.872 85 N CB 0.270 38.708 38.487 -0.082 0.000 1.555 85 N HN -0.102 nan 8.380 nan 0.000 0.500 86 E N -0.296 119.802 120.200 -0.169 0.000 2.409 86 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 86 E C 0.007 176.527 176.600 -0.133 0.000 1.024 86 E CA 1.309 57.611 56.400 -0.164 0.000 0.861 86 E CB -0.565 29.002 29.700 -0.223 0.000 0.788 86 E HN 0.779 nan 8.360 nan 0.000 0.521 87 H N 0.263 119.319 119.070 -0.023 0.000 2.551 87 H HA 0.171 4.726 4.556 -0.002 0.000 0.271 87 H C 0.297 175.580 175.328 -0.074 0.000 0.984 87 H CA -0.478 55.551 56.048 -0.031 0.000 1.164 87 H CB 0.408 30.155 29.762 -0.025 0.000 1.437 87 H HN 0.028 nan 8.280 nan 0.000 0.550 88 Q N 1.875 121.649 119.800 -0.043 0.000 2.320 88 Q HA -0.036 4.303 4.340 -0.002 0.000 0.311 88 Q C -0.439 175.389 176.000 -0.287 0.000 1.083 88 Q CA 0.440 56.101 55.803 -0.237 0.000 1.001 88 Q CB 0.863 29.358 28.738 -0.404 0.000 1.074 88 Q HN 0.208 nan 8.270 nan 0.000 0.379 89 V N 5.555 125.305 119.914 -0.274 0.000 2.439 89 V HA 0.241 4.360 4.120 -0.002 0.000 0.282 89 V C -0.340 175.571 176.094 -0.305 0.000 1.039 89 V CA -0.333 61.867 62.300 -0.166 0.000 0.913 89 V CB 0.703 32.499 31.823 -0.045 0.000 0.983 89 V HN 0.496 nan 8.190 nan 0.000 0.460 90 F N 4.783 124.753 119.950 0.035 0.000 2.303 90 F HA 0.406 4.932 4.527 -0.001 0.000 0.368 90 F C 0.911 176.762 175.800 0.086 0.000 1.105 90 F CA -0.804 57.218 58.000 0.037 0.000 1.153 90 F CB 0.695 39.700 39.000 0.009 0.000 1.362 90 F HN 0.287 nan 8.300 nan 0.000 0.511 91 K N 2.488 123.004 120.400 0.193 0.000 2.379 91 K HA -0.054 4.265 4.320 -0.002 0.000 0.284 91 K C -0.436 176.324 176.600 0.266 0.000 1.044 91 K CA -0.327 56.071 56.287 0.185 0.000 0.974 91 K CB 0.753 33.312 32.500 0.098 0.000 0.962 91 K HN 0.610 nan 8.250 nan 0.000 0.474 92 W N 5.487 126.844 121.300 0.094 0.000 2.356 92 W HA 0.008 4.667 4.660 -0.001 0.000 0.311 92 W C 0.483 177.045 176.519 0.072 0.000 1.328 92 W CA -0.578 56.822 57.345 0.091 0.000 1.251 92 W CB 0.245 29.763 29.460 0.096 0.000 1.280 92 W HN 0.707 nan 8.180 nan 0.000 0.524 93 D N 2.696 123.015 120.400 -0.136 0.000 2.224 93 D HA 0.055 4.694 4.640 -0.002 0.000 0.205 93 D C 1.670 177.614 176.300 -0.593 0.000 0.965 93 D CA 1.363 55.204 54.000 -0.264 0.000 0.852 93 D CB -0.290 40.451 40.800 -0.097 0.000 0.947 93 D HN 0.679 nan 8.370 nan 0.000 0.494 94 G N -0.886 107.193 108.800 -1.202 0.000 2.205 94 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.180 94 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.180 94 G C -0.085 174.527 174.900 -0.480 0.000 1.004 94 G CA -0.315 43.972 45.100 -1.355 0.000 0.670 94 G HN 0.304 nan 8.290 nan 0.000 0.496 95 K N 1.490 121.804 120.400 -0.143 0.000 2.270 95 K HA 0.549 4.868 4.320 -0.002 0.000 0.276 95 K C -2.236 174.561 176.600 0.329 0.000 1.023 95 K CA -1.725 54.622 56.287 0.101 0.000 0.955 95 K CB 0.563 33.119 32.500 0.094 0.000 0.975 95 K HN 0.044 nan 8.250 nan 0.000 0.471 96 P HA -0.011 nan 4.420 nan 0.000 0.262 96 P C -0.733 176.720 177.300 0.255 0.000 1.182 96 P CA 0.347 63.600 63.100 0.255 0.000 0.761 96 P CB 0.587 32.378 31.700 0.152 0.000 0.795 97 R N 1.948 122.598 120.500 0.250 0.000 2.873 97 R HA 0.583 4.922 4.340 -0.002 0.000 0.264 97 R C 1.282 177.665 176.300 0.137 0.000 1.026 97 R CA -0.823 55.444 56.100 0.278 0.000 1.002 97 R CB 1.245 31.784 30.300 0.400 0.000 1.174 97 R HN 0.358 nan 8.270 nan 0.000 0.488 98 A N 1.646 124.567 122.820 0.168 0.000 2.024 98 A HA -0.058 4.261 4.320 -0.002 0.000 0.220 98 A C 0.615 177.946 177.584 -0.421 0.000 1.164 98 A CA 1.434 53.421 52.037 -0.084 0.000 0.643 98 A CB 0.022 19.051 19.000 0.048 0.000 0.806 98 A HN 0.383 nan 8.150 nan 0.000 0.451 99 M N -1.653 117.468 119.600 -0.800 0.000 2.393 99 M HA 0.244 4.723 4.480 -0.002 0.000 0.299 99 M C 0.623 176.613 176.300 -0.518 0.000 1.103 99 M CA -0.435 54.390 55.300 -0.793 0.000 0.910 99 M CB 1.819 33.684 32.600 -1.224 0.000 1.659 99 M HN 0.306 nan 8.290 nan 0.000 0.445 100 K N 1.550 121.762 120.400 -0.314 0.000 2.173 100 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 100 K C 1.403 177.875 176.600 -0.213 0.000 1.046 100 K CA 1.972 58.132 56.287 -0.211 0.000 0.929 100 K CB 0.193 32.604 32.500 -0.148 0.000 0.720 100 K HN 0.683 nan 8.250 nan 0.000 0.453 101 Q N -0.855 118.801 119.800 -0.240 0.000 2.248 101 Q HA -0.176 4.163 4.340 -0.002 0.000 0.208 101 Q C 0.983 177.009 176.000 0.044 0.000 0.984 101 Q CA 1.532 57.263 55.803 -0.121 0.000 0.875 101 Q CB 0.037 28.694 28.738 -0.135 0.000 0.910 101 Q HN 0.467 nan 8.270 nan 0.000 0.433 102 W N 0.271 121.482 121.300 -0.148 0.000 3.211 102 W HA 0.175 4.833 4.660 -0.002 0.000 0.292 102 W C 0.018 176.294 176.519 -0.404 0.000 1.268 102 W CA -0.183 57.057 57.345 -0.175 0.000 1.702 102 W CB 0.069 29.478 29.460 -0.086 0.000 1.092 102 W HN 0.087 nan 8.180 nan 0.000 0.643 103 E N 2.094 122.051 120.200 -0.405 0.000 2.148 103 E HA 0.179 4.528 4.350 -0.002 0.000 0.308 103 E C 0.442 176.107 176.600 -1.558 0.000 1.278 103 E CA 0.054 55.699 56.400 -1.259 0.000 1.368 103 E CB -0.335 28.863 29.700 -0.835 0.000 1.229 103 E HN 0.204 nan 8.360 nan 0.000 0.494 104 R N -0.599 119.306 120.500 -0.991 0.000 2.728 104 R HA 0.257 4.596 4.340 -0.002 0.000 0.274 104 R C -1.642 174.690 176.300 0.054 0.000 1.032 104 R CA -1.008 54.922 56.100 -0.282 0.000 0.866 104 R CB 0.563 30.777 30.300 -0.143 0.000 1.263 104 R HN -0.173 nan 8.270 nan 0.000 0.475 105 D N 1.022 121.544 120.400 0.203 0.000 2.399 105 D HA 0.388 5.027 4.640 -0.002 0.000 0.241 105 D C -0.484 175.914 176.300 0.165 0.000 1.133 105 D CA 0.385 54.515 54.000 0.217 0.000 0.890 105 D CB 0.709 41.622 40.800 0.188 0.000 1.201 105 D HN 0.350 nan 8.370 nan 0.000 0.432 106 L N 0.983 122.334 121.223 0.213 0.000 2.431 106 L HA 0.381 4.720 4.340 -0.002 0.000 0.266 106 L C 0.565 177.627 176.870 0.320 0.000 0.978 106 L CA -0.931 54.039 54.840 0.216 0.000 0.822 106 L CB 2.174 44.334 42.059 0.167 0.000 1.310 106 L HN 0.411 nan 8.230 nan 0.000 0.409 107 T N -1.346 113.353 114.554 0.242 0.000 2.788 107 T HA 0.230 4.579 4.350 -0.002 0.000 0.280 107 T C 0.943 175.847 174.700 0.340 0.000 0.984 107 T CA -0.527 61.731 62.100 0.263 0.000 0.972 107 T CB 0.994 69.962 68.868 0.167 0.000 1.039 107 T HN 0.461 nan 8.240 nan 0.000 0.530 108 L N 0.489 121.922 121.223 0.350 0.000 1.989 108 L HA 0.023 4.362 4.340 -0.002 0.000 0.211 108 L C 2.993 179.976 176.870 0.188 0.000 1.071 108 L CA 1.947 56.957 54.840 0.285 0.000 0.749 108 L CB -0.925 41.274 42.059 0.233 0.000 0.890 108 L HN 0.856 nan 8.230 nan 0.000 0.431 109 R N -0.795 119.793 120.500 0.148 0.000 2.083 109 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 109 R C 2.200 178.564 176.300 0.107 0.000 1.137 109 R CA 1.603 57.770 56.100 0.111 0.000 0.951 109 R CB -0.971 29.381 30.300 0.086 0.000 0.851 109 R HN 0.555 nan 8.270 nan 0.000 0.434 110 G N 0.095 108.964 108.800 0.116 0.000 2.529 110 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.219 110 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.219 110 G C 1.540 176.501 174.900 0.101 0.000 1.177 110 G CA 1.133 46.297 45.100 0.106 0.000 0.773 110 G HN 0.530 nan 8.290 nan 0.000 0.573 111 A N 0.294 123.181 122.820 0.110 0.000 1.978 111 A HA 0.030 4.349 4.320 -0.002 0.000 0.220 111 A C 2.436 180.079 177.584 0.098 0.000 1.170 111 A CA 1.452 53.537 52.037 0.081 0.000 0.636 111 A CB -0.304 18.694 19.000 -0.003 0.000 0.810 111 A HN 0.433 nan 8.150 nan 0.000 0.448 112 I N -0.963 119.673 120.570 0.110 0.000 2.277 112 I HA -0.194 3.975 4.170 -0.002 0.000 0.243 112 I C 2.623 178.745 176.117 0.009 0.000 1.094 112 I CA 0.910 62.213 61.300 0.005 0.000 1.393 112 I CB -0.280 37.751 38.000 0.053 0.000 1.078 112 I HN 0.317 nan 8.210 nan 0.000 0.417 113 Q N 0.315 120.147 119.800 0.054 0.000 2.119 113 Q HA -0.108 4.231 4.340 -0.002 0.000 0.201 113 Q C 2.120 178.172 176.000 0.086 0.000 0.972 113 Q CA 1.621 57.464 55.803 0.066 0.000 0.847 113 Q CB -0.355 28.421 28.738 0.063 0.000 0.903 113 Q HN 0.567 nan 8.270 nan 0.000 0.433 114 V N -2.839 117.140 119.914 0.108 0.000 3.633 114 V HA 0.231 4.350 4.120 -0.002 0.000 0.283 114 V C 0.722 176.977 176.094 0.269 0.000 1.305 114 V CA 0.254 62.669 62.300 0.191 0.000 1.153 114 V CB 0.037 32.001 31.823 0.235 0.000 0.950 114 V HN 0.173 nan 8.190 nan 0.000 0.432 115 S N 1.038 116.799 115.700 0.101 0.000 3.447 115 S HA -0.210 4.259 4.470 -0.002 0.000 0.371 115 S C 0.674 175.179 174.600 -0.158 0.000 0.951 115 S CA 0.487 58.691 58.200 0.006 0.000 1.269 115 S CB -1.449 61.826 63.200 0.124 0.000 0.919 115 S HN 1.922 nan 8.310 nan 0.000 0.516 116 A N 2.156 124.705 122.820 -0.452 0.000 2.544 116 A HA 0.474 4.793 4.320 -0.002 0.000 0.301 116 A C 1.373 178.470 177.584 -0.812 0.000 1.368 116 A CA -0.020 51.285 52.037 -1.220 0.000 1.045 116 A CB 0.270 18.822 19.000 -0.747 0.000 1.129 116 A HN 0.671 nan 8.150 nan 0.000 0.540 117 V N 4.759 124.049 119.914 -1.041 0.000 2.252 117 V HA -0.186 3.933 4.120 -0.002 0.000 0.249 117 V C -0.014 175.978 176.094 -0.171 0.000 1.056 117 V CA 2.736 64.809 62.300 -0.379 0.000 1.022 117 V CB -1.298 30.387 31.823 -0.230 0.000 0.641 117 V HN 0.760 nan 8.190 nan 0.000 0.445 118 P HA -0.119 nan 4.420 nan 0.000 0.216 118 P C 1.866 179.145 177.300 -0.035 0.000 1.150 118 P CA 1.460 64.524 63.100 -0.059 0.000 0.837 118 P CB -0.139 31.562 31.700 0.003 0.000 0.786 119 V N -0.861 118.984 119.914 -0.116 0.000 2.295 119 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 119 V C 2.448 178.395 176.094 -0.245 0.000 1.049 119 V CA 1.872 64.036 62.300 -0.225 0.000 1.024 119 V CB -1.513 30.051 31.823 -0.432 0.000 0.648 119 V HN -0.045 nan 8.190 nan 0.000 0.447 120 F N -0.300 119.530 119.950 -0.200 0.000 2.456 120 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 120 F C 2.573 178.423 175.800 0.083 0.000 1.104 120 F CA 0.969 58.896 58.000 -0.122 0.000 1.435 120 F CB -0.230 38.669 39.000 -0.167 0.000 1.078 120 F HN 0.126 nan 8.300 nan 0.000 0.546 121 Q N -0.174 119.824 119.800 0.330 0.000 2.050 121 Q HA -0.272 4.067 4.340 -0.002 0.000 0.202 121 Q C 2.160 178.272 176.000 0.186 0.000 0.980 121 Q CA 1.640 57.636 55.803 0.322 0.000 0.840 121 Q CB -0.270 28.561 28.738 0.154 0.000 0.898 121 Q HN 0.280 nan 8.270 nan 0.000 0.424 122 Q N 0.970 120.826 119.800 0.093 0.000 2.084 122 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 122 Q C 1.743 177.771 176.000 0.047 0.000 0.978 122 Q CA 1.419 57.261 55.803 0.064 0.000 0.844 122 Q CB -0.210 28.559 28.738 0.052 0.000 0.898 122 Q HN 0.403 nan 8.270 nan 0.000 0.426 123 I N 0.185 120.741 120.570 -0.025 0.000 2.163 123 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 123 I C 2.244 178.380 176.117 0.033 0.000 1.085 123 I CA 1.179 62.448 61.300 -0.052 0.000 1.347 123 I CB -0.595 37.253 38.000 -0.253 0.000 1.044 123 I HN 0.277 nan 8.210 nan 0.000 0.408 124 A N 0.661 123.546 122.820 0.109 0.000 1.908 124 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 124 A C 2.425 180.132 177.584 0.205 0.000 1.181 124 A CA 1.660 53.830 52.037 0.222 0.000 0.627 124 A CB -0.590 18.660 19.000 0.416 0.000 0.818 124 A HN 0.335 nan 8.150 nan 0.000 0.445 125 R N -0.431 120.167 120.500 0.164 0.000 2.090 125 R HA -0.078 4.261 4.340 -0.002 0.000 0.228 125 R C 1.986 178.343 176.300 0.096 0.000 1.110 125 R CA 1.291 57.469 56.100 0.129 0.000 0.973 125 R CB -0.188 30.176 30.300 0.106 0.000 0.869 125 R HN 0.667 nan 8.270 nan 0.000 0.440 126 E N 0.393 120.640 120.200 0.078 0.000 2.107 126 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 126 E C 2.173 178.808 176.600 0.058 0.000 0.982 126 E CA 0.886 57.321 56.400 0.058 0.000 0.809 126 E CB -0.189 29.538 29.700 0.045 0.000 0.756 126 E HN 0.107 nan 8.360 nan 0.000 0.459 127 V N 1.056 121.009 119.914 0.065 0.000 2.233 127 V HA -0.134 3.985 4.120 -0.002 0.000 0.247 127 V C 1.317 177.463 176.094 0.085 0.000 1.050 127 V CA 1.739 64.078 62.300 0.065 0.000 1.010 127 V CB -1.281 30.581 31.823 0.066 0.000 0.637 127 V HN 0.531 nan 8.190 nan 0.000 0.444 128 G N -0.598 108.268 108.800 0.111 0.000 2.785 128 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.686 128 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.686 128 G C 0.084 175.046 174.900 0.104 0.000 1.155 128 G CA 0.194 45.356 45.100 0.103 0.000 0.760 128 G HN 0.336 nan 8.290 nan 0.000 0.624 129 E N 0.116 120.372 120.200 0.094 0.000 2.200 129 E HA -0.236 4.113 4.350 -0.002 0.000 0.211 129 E C 2.605 179.222 176.600 0.028 0.000 1.048 129 E CA 2.889 59.323 56.400 0.056 0.000 0.851 129 E CB -0.092 29.633 29.700 0.040 0.000 0.747 129 E HN 0.753 nan 8.360 nan 0.000 0.462 130 V N 0.080 120.014 119.914 0.034 0.000 2.283 130 V HA -0.206 3.913 4.120 -0.002 0.000 0.243 130 V C 2.372 178.485 176.094 0.031 0.000 1.039 130 V CA 2.192 64.503 62.300 0.018 0.000 1.016 130 V CB -0.468 31.365 31.823 0.017 0.000 0.650 130 V HN 0.252 nan 8.190 nan 0.000 0.449 131 R N -0.662 119.881 120.500 0.072 0.000 2.081 131 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 131 R C 2.265 178.681 176.300 0.193 0.000 1.131 131 R CA 1.820 58.006 56.100 0.144 0.000 0.960 131 R CB -0.530 29.868 30.300 0.164 0.000 0.856 131 R HN 0.387 nan 8.270 nan 0.000 0.436 132 M N 1.320 121.000 119.600 0.132 0.000 2.080 132 M HA -0.239 4.240 4.480 -0.002 0.000 0.260 132 M C 2.306 178.644 176.300 0.063 0.000 1.068 132 M CA 1.866 57.245 55.300 0.131 0.000 1.109 132 M CB -0.289 32.401 32.600 0.150 0.000 1.342 132 M HN -0.044 nan 8.290 nan 0.000 0.405 133 Q N 0.219 120.017 119.800 -0.004 0.000 2.135 133 Q HA -0.231 4.109 4.340 -0.002 0.000 0.204 133 Q C 2.008 177.971 176.000 -0.062 0.000 0.981 133 Q CA 2.452 58.221 55.803 -0.056 0.000 0.856 133 Q CB -0.404 28.296 28.738 -0.064 0.000 0.902 133 Q HN 0.642 nan 8.270 nan 0.000 0.425 134 K N -1.323 119.033 120.400 -0.073 0.000 2.025 134 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 134 K C 1.859 178.281 176.600 -0.295 0.000 1.049 134 K CA 1.346 57.524 56.287 -0.181 0.000 0.933 134 K CB -0.327 32.029 32.500 -0.240 0.000 0.714 134 K HN 0.283 nan 8.250 nan 0.000 0.438 135 Y N 1.408 121.531 120.300 -0.296 0.000 2.224 135 Y HA -0.160 4.389 4.550 -0.002 0.000 0.289 135 Y C 1.983 177.425 175.900 -0.763 0.000 1.146 135 Y CA 1.224 58.934 58.100 -0.650 0.000 1.182 135 Y CB -0.120 37.922 38.460 -0.697 0.000 0.983 135 Y HN 0.024 nan 8.280 nan 0.000 0.524 136 L N -0.332 120.778 121.223 -0.188 0.000 2.131 136 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 136 L C 2.532 179.431 176.870 0.049 0.000 1.092 136 L CA 1.255 56.104 54.840 0.015 0.000 0.759 136 L CB -0.525 41.611 42.059 0.128 0.000 0.903 136 L HN 0.130 nan 8.230 nan 0.000 0.435 137 K N 1.042 121.416 120.400 -0.042 0.000 2.062 137 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 137 K C 2.046 178.646 176.600 -0.001 0.000 1.051 137 K CA 1.281 57.559 56.287 -0.017 0.000 0.941 137 K CB 0.067 32.535 32.500 -0.054 0.000 0.719 137 K HN 0.261 nan 8.250 nan 0.000 0.440 138 K N -0.398 119.953 120.400 -0.082 0.000 2.097 138 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 138 K C 1.799 178.544 176.600 0.241 0.000 1.049 138 K CA 1.116 57.398 56.287 -0.010 0.000 0.933 138 K CB -0.116 32.298 32.500 -0.143 0.000 0.717 138 K HN 0.034 nan 8.250 nan 0.000 0.442 139 F N 1.073 121.127 119.950 0.174 0.000 2.780 139 F HA 0.095 4.621 4.527 -0.002 0.000 0.299 139 F C 0.769 176.725 175.800 0.260 0.000 1.146 139 F CA -0.231 57.938 58.000 0.281 0.000 1.428 139 F CB -0.623 38.619 39.000 0.403 0.000 1.115 139 F HN -0.180 nan 8.300 nan 0.000 0.583 140 S N -0.421 115.474 115.700 0.326 0.000 3.614 140 S HA -0.308 4.161 4.470 -0.002 0.000 0.360 140 S C -0.029 174.687 174.600 0.193 0.000 1.023 140 S CA 0.146 58.467 58.200 0.202 0.000 1.114 140 S CB -2.633 60.654 63.200 0.145 0.000 0.907 140 S HN 0.490 nan 8.310 nan 0.000 0.470 141 Y N 2.543 122.914 120.300 0.118 0.000 2.613 141 Y HA 0.423 4.973 4.550 -0.001 0.000 0.354 141 Y C 1.240 177.159 175.900 0.032 0.000 1.063 141 Y CA 1.164 59.281 58.100 0.028 0.000 1.384 141 Y CB -0.410 38.060 38.460 0.016 0.000 1.199 141 Y HN 0.643 nan 8.280 nan 0.000 0.517 142 G N 4.729 113.354 108.800 -0.292 0.000 2.566 142 G HA2 -0.458 3.501 3.960 -0.002 0.000 0.280 142 G HA3 -0.458 3.501 3.960 -0.002 0.000 0.280 142 G C 0.751 175.629 174.900 -0.036 0.000 1.225 142 G CA 0.467 45.455 45.100 -0.188 0.000 0.966 142 G HN 0.902 nan 8.290 nan 0.000 0.560 143 N N 1.077 119.775 118.700 -0.003 0.000 2.461 143 N HA 0.023 4.762 4.740 -0.002 0.000 0.188 143 N C 1.193 176.718 175.510 0.025 0.000 1.134 143 N CA 1.441 54.497 53.050 0.011 0.000 0.878 143 N CB -0.137 38.355 38.487 0.007 0.000 0.972 143 N HN 1.045 nan 8.380 nan 0.000 0.456 144 Q N -1.103 118.734 119.800 0.061 0.000 2.468 144 Q HA -0.268 4.071 4.340 -0.002 0.000 0.256 144 Q C -0.938 175.056 176.000 -0.009 0.000 0.984 144 Q CA 0.982 56.824 55.803 0.064 0.000 1.110 144 Q CB -2.433 26.333 28.738 0.046 0.000 1.527 144 Q HN 0.728 nan 8.270 nan 0.000 0.535 145 N N 0.766 119.458 118.700 -0.015 0.000 2.500 145 N HA 0.384 5.123 4.740 -0.002 0.000 0.236 145 N C 0.717 176.149 175.510 -0.130 0.000 1.022 145 N CA -0.191 52.826 53.050 -0.055 0.000 0.935 145 N CB 0.488 38.966 38.487 -0.014 0.000 1.147 145 N HN 0.379 nan 8.380 nan 0.000 0.512 146 I N 0.983 121.389 120.570 -0.273 0.000 3.904 146 I HA 0.250 4.419 4.170 -0.002 0.000 0.333 146 I C 0.349 176.319 176.117 -0.246 0.000 1.361 146 I CA -0.660 60.286 61.300 -0.589 0.000 1.116 146 I CB -0.069 37.222 38.000 -1.181 0.000 1.028 146 I HN 0.246 nan 8.210 nan 0.000 0.398 147 S N 1.090 116.733 115.700 -0.094 0.000 2.573 147 S HA 0.461 4.930 4.470 -0.002 0.000 0.277 147 S C 1.087 175.715 174.600 0.047 0.000 1.346 147 S CA 0.284 58.476 58.200 -0.015 0.000 1.034 147 S CB 0.879 64.072 63.200 -0.013 0.000 0.879 147 S HN 1.071 nan 8.310 nan 0.000 0.528 148 G N 0.243 109.074 108.800 0.052 0.000 2.145 148 G HA2 0.423 4.382 3.960 -0.002 0.000 0.176 148 G HA3 0.423 4.382 3.960 -0.002 0.000 0.176 148 G C 0.711 175.649 174.900 0.064 0.000 1.013 148 G CA -0.102 45.029 45.100 0.052 0.000 0.689 148 G HN 2.535 nan 8.290 nan 0.000 0.506 149 G N -1.332 107.523 108.800 0.092 0.000 3.421 149 G HA2 0.171 4.130 3.960 -0.002 0.000 0.686 149 G HA3 0.171 4.130 3.960 -0.002 0.000 0.686 149 G C 0.601 175.630 174.900 0.216 0.000 1.056 149 G CA -0.007 45.149 45.100 0.094 0.000 0.891 149 G HN 1.465 nan 8.290 nan 0.000 0.514 150 I N 1.235 121.955 120.570 0.250 0.000 2.399 150 I HA -0.105 4.064 4.170 -0.002 0.000 0.254 150 I C 2.073 178.409 176.117 0.366 0.000 1.146 150 I CA 2.621 64.178 61.300 0.427 0.000 1.412 150 I CB 0.059 38.231 38.000 0.287 0.000 1.076 150 I HN 0.665 nan 8.210 nan 0.000 0.432 151 D N -1.392 119.062 120.400 0.090 0.000 2.363 151 D HA 0.008 4.647 4.640 -0.002 0.000 0.214 151 D C 1.409 177.339 176.300 -0.617 0.000 1.093 151 D CA 0.328 54.266 54.000 -0.104 0.000 0.837 151 D CB -0.171 40.623 40.800 -0.008 0.000 0.948 151 D HN 0.359 nan 8.370 nan 0.000 0.507 152 K N -0.700 119.342 120.400 -0.597 0.000 2.538 152 K HA 0.127 4.446 4.320 -0.002 0.000 0.215 152 K C 1.126 177.345 176.600 -0.634 0.000 1.345 152 K CA -0.058 55.844 56.287 -0.641 0.000 0.985 152 K CB 0.098 32.429 32.500 -0.282 0.000 1.116 152 K HN 0.088 nan 8.250 nan 0.000 0.582 153 F N 0.820 120.570 119.950 -0.334 0.000 2.216 153 F HA -0.137 4.388 4.527 -0.002 0.000 0.300 153 F C 1.698 177.415 175.800 -0.137 0.000 1.085 153 F CA 0.564 58.470 58.000 -0.157 0.000 1.326 153 F CB -1.065 37.911 39.000 -0.039 0.000 1.027 153 F HN 0.148 nan 8.300 nan 0.000 0.497 154 W N 0.306 121.231 121.300 -0.625 0.000 3.139 154 W HA 0.370 5.029 4.660 -0.002 0.000 0.260 154 W C 0.823 177.245 176.519 -0.160 0.000 1.312 154 W CA 0.084 57.196 57.345 -0.389 0.000 1.606 154 W CB -0.692 28.304 29.460 -0.772 0.000 1.118 154 W HN 0.073 nan 8.180 nan 0.000 0.675 155 L N 0.811 121.691 121.223 -0.573 0.000 2.433 155 L HA 0.200 4.539 4.340 -0.002 0.000 0.200 155 L C 2.165 178.906 176.870 -0.215 0.000 1.059 155 L CA 1.265 55.847 54.840 -0.430 0.000 0.835 155 L CB -0.155 41.499 42.059 -0.675 0.000 1.076 155 L HN 0.130 nan 8.230 nan 0.000 0.481 156 E N -0.674 119.399 120.200 -0.211 0.000 2.753 156 E HA 0.226 4.575 4.350 -0.002 0.000 0.218 156 E C 0.700 177.268 176.600 -0.053 0.000 0.956 156 E CA 0.019 56.355 56.400 -0.106 0.000 1.244 156 E CB 0.389 30.021 29.700 -0.113 0.000 1.114 156 E HN 0.156 nan 8.360 nan 0.000 0.530 157 G N 0.920 109.701 108.800 -0.031 0.000 2.574 157 G HA2 0.128 4.087 3.960 -0.002 0.000 0.248 157 G HA3 0.128 4.087 3.960 -0.002 0.000 0.248 157 G C 0.432 175.371 174.900 0.065 0.000 1.422 157 G CA -0.268 44.856 45.100 0.040 0.000 1.051 157 G HN 0.003 nan 8.290 nan 0.000 0.560 158 Q N -0.664 119.182 119.800 0.077 0.000 2.204 158 Q HA 0.221 4.560 4.340 -0.002 0.000 0.209 158 Q C 0.021 176.066 176.000 0.076 0.000 0.861 158 Q CA -0.526 55.313 55.803 0.060 0.000 0.971 158 Q CB 0.304 29.061 28.738 0.032 0.000 1.095 158 Q HN 0.240 nan 8.270 nan 0.000 0.486 159 L N 2.243 123.541 121.223 0.126 0.000 2.360 159 L HA 0.205 4.544 4.340 -0.002 0.000 0.276 159 L C -0.506 176.456 176.870 0.154 0.000 1.121 159 L CA 0.467 55.394 54.840 0.145 0.000 0.845 159 L CB 0.367 42.562 42.059 0.226 0.000 1.143 159 L HN -0.104 nan 8.230 nan 0.000 0.452 160 R N 6.251 126.821 120.500 0.116 0.000 2.621 160 R HA 0.606 4.945 4.340 -0.002 0.000 0.292 160 R C -1.291 175.051 176.300 0.070 0.000 0.969 160 R CA -0.650 55.517 56.100 0.112 0.000 0.887 160 R CB 1.905 32.233 30.300 0.046 0.000 1.180 160 R HN 0.783 nan 8.270 nan 0.000 0.450 161 I N 0.682 121.328 120.570 0.127 0.000 2.722 161 I HA 0.304 4.473 4.170 -0.002 0.000 0.295 161 I C -0.122 176.162 176.117 0.279 0.000 1.161 161 I CA -0.391 60.927 61.300 0.032 0.000 1.032 161 I CB 2.245 40.075 38.000 -0.284 0.000 1.244 161 I HN 0.772 nan 8.210 nan 0.000 0.421 162 S N 5.269 121.084 115.700 0.193 0.000 2.652 162 S HA 0.557 5.026 4.470 -0.002 0.000 0.270 162 S C 1.057 175.906 174.600 0.415 0.000 1.243 162 S CA 0.081 58.465 58.200 0.306 0.000 0.999 162 S CB 1.798 65.081 63.200 0.137 0.000 0.973 162 S HN 0.826 nan 8.310 nan 0.000 0.544 163 A N 1.734 124.834 122.820 0.467 0.000 1.877 163 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 163 A C 2.192 179.921 177.584 0.242 0.000 1.186 163 A CA 1.709 54.009 52.037 0.437 0.000 0.620 163 A CB -1.486 17.715 19.000 0.335 0.000 0.822 163 A HN 0.875 nan 8.150 nan 0.000 0.443 164 V N 0.913 120.924 119.914 0.161 0.000 2.282 164 V HA -0.354 3.765 4.120 -0.002 0.000 0.249 164 V C 2.394 178.528 176.094 0.067 0.000 1.057 164 V CA 2.431 64.787 62.300 0.092 0.000 1.032 164 V CB -1.105 30.755 31.823 0.061 0.000 0.645 164 V HN 0.818 nan 8.190 nan 0.000 0.447 165 N N -0.947 117.791 118.700 0.064 0.000 2.188 165 N HA -0.195 4.544 4.740 -0.002 0.000 0.184 165 N C 1.978 177.498 175.510 0.016 0.000 1.018 165 N CA 0.763 53.821 53.050 0.012 0.000 0.858 165 N CB 0.030 38.492 38.487 -0.042 0.000 0.989 165 N HN 0.495 nan 8.380 nan 0.000 0.426 166 Q N 0.580 120.398 119.800 0.029 0.000 2.045 166 Q HA -0.153 4.186 4.340 -0.002 0.000 0.206 166 Q C 2.437 178.501 176.000 0.106 0.000 0.991 166 Q CA 1.936 57.776 55.803 0.062 0.000 0.851 166 Q CB -0.627 28.149 28.738 0.063 0.000 0.911 166 Q HN 0.514 nan 8.270 nan 0.000 0.418 167 V N -1.539 118.419 119.914 0.074 0.000 2.490 167 V HA -0.204 3.915 4.120 -0.002 0.000 0.250 167 V C 1.803 177.811 176.094 -0.143 0.000 1.061 167 V CA 1.895 64.196 62.300 0.002 0.000 1.064 167 V CB -0.692 31.156 31.823 0.041 0.000 0.670 167 V HN 0.210 nan 8.190 nan 0.000 0.461 168 E N 0.002 120.157 120.200 -0.074 0.000 2.072 168 E HA -0.066 4.283 4.350 -0.002 0.000 0.190 168 E C 1.878 178.427 176.600 -0.085 0.000 0.982 168 E CA 1.398 57.731 56.400 -0.111 0.000 0.803 168 E CB -0.287 29.390 29.700 -0.039 0.000 0.755 168 E HN 0.682 nan 8.360 nan 0.000 0.453 169 F N 1.546 121.423 119.950 -0.121 0.000 2.069 169 F HA -0.194 4.331 4.527 -0.002 0.000 0.298 169 F C 1.838 177.544 175.800 -0.157 0.000 1.113 169 F CA 1.411 59.357 58.000 -0.090 0.000 1.214 169 F CB -0.226 38.782 39.000 0.014 0.000 0.978 169 F HN -0.083 nan 8.300 nan 0.000 0.474 170 L N 0.084 121.189 121.223 -0.197 0.000 2.083 170 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 170 L C 2.565 179.113 176.870 -0.536 0.000 1.083 170 L CA 1.894 56.562 54.840 -0.288 0.000 0.752 170 L CB -0.889 41.213 42.059 0.071 0.000 0.899 170 L HN 0.281 nan 8.230 nan 0.000 0.433 171 E N -0.010 119.748 120.200 -0.737 0.000 2.106 171 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 171 E C 2.215 178.510 176.600 -0.509 0.000 0.984 171 E CA 1.380 57.171 56.400 -1.015 0.000 0.806 171 E CB 0.166 29.169 29.700 -1.162 0.000 0.750 171 E HN 0.402 nan 8.360 nan 0.000 0.458 172 S N 0.929 116.370 115.700 -0.431 0.000 2.368 172 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 172 S C 1.844 176.207 174.600 -0.395 0.000 1.030 172 S CA 0.874 58.871 58.200 -0.338 0.000 0.999 172 S CB -0.286 62.743 63.200 -0.286 0.000 0.844 172 S HN 0.246 nan 8.310 nan 0.000 0.459 173 L N 0.871 121.762 121.223 -0.554 0.000 2.012 173 L HA -0.104 4.235 4.340 -0.002 0.000 0.210 173 L C 2.057 178.678 176.870 -0.416 0.000 1.073 173 L CA 1.815 56.339 54.840 -0.526 0.000 0.748 173 L CB -0.950 40.744 42.059 -0.608 0.000 0.891 173 L HN 0.375 nan 8.230 nan 0.000 0.431 174 Y N -0.247 119.679 120.300 -0.623 0.000 2.207 174 Y HA -0.202 4.347 4.550 -0.001 0.000 0.287 174 Y C 2.000 177.702 175.900 -0.328 0.000 1.156 174 Y CA 1.842 59.587 58.100 -0.592 0.000 1.182 174 Y CB -0.198 37.856 38.460 -0.677 0.000 0.979 174 Y HN 0.206 nan 8.280 nan 0.000 0.521 175 L N 0.833 121.906 121.223 -0.249 0.000 2.599 175 L HA -0.060 4.279 4.340 -0.002 0.000 0.230 175 L C 0.204 176.941 176.870 -0.223 0.000 1.141 175 L CA 0.530 55.235 54.840 -0.224 0.000 0.877 175 L CB -0.523 41.468 42.059 -0.114 0.000 1.009 175 L HN 0.323 nan 8.230 nan 0.000 0.447 176 N N 0.432 118.983 118.700 -0.248 0.000 2.725 176 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 176 N C 0.596 176.021 175.510 -0.141 0.000 1.103 176 N CA 0.951 53.888 53.050 -0.189 0.000 0.707 176 N CB -1.165 37.228 38.487 -0.156 0.000 1.043 176 N HN 0.445 nan 8.380 nan 0.000 0.553 177 K N -0.030 120.277 120.400 -0.156 0.000 2.358 177 K HA 0.285 4.604 4.320 -0.002 0.000 0.197 177 K C 0.862 177.416 176.600 -0.077 0.000 1.025 177 K CA -0.061 56.163 56.287 -0.104 0.000 1.104 177 K CB 0.534 32.972 32.500 -0.103 0.000 0.855 177 K HN 0.189 nan 8.250 nan 0.000 0.531 178 L N 0.765 121.915 121.223 -0.122 0.000 2.472 178 L HA 0.060 4.399 4.340 -0.002 0.000 0.260 178 L C 0.539 177.473 176.870 0.108 0.000 1.209 178 L CA -0.052 54.753 54.840 -0.059 0.000 0.817 178 L CB 0.902 42.765 42.059 -0.327 0.000 1.106 178 L HN -0.052 nan 8.230 nan 0.000 0.479 179 S N 1.492 117.393 115.700 0.336 0.000 4.139 179 S HA 0.457 4.926 4.470 -0.002 0.000 0.215 179 S C 0.035 174.877 174.600 0.403 0.000 1.390 179 S CA -0.305 58.083 58.200 0.314 0.000 0.885 179 S CB -0.455 62.899 63.200 0.258 0.000 1.560 179 S HN 0.607 nan 8.310 nan 0.000 0.449 180 A N 1.599 124.559 122.820 0.234 0.000 2.567 180 A HA 0.821 5.140 4.320 -0.002 0.000 0.289 180 A C -0.021 177.612 177.584 0.081 0.000 1.177 180 A CA -0.872 51.276 52.037 0.185 0.000 0.694 180 A CB 0.547 19.637 19.000 0.151 0.000 1.292 180 A HN 0.548 nan 8.150 nan 0.000 0.425 181 S N -0.087 115.645 115.700 0.053 0.000 2.585 181 S HA 0.228 4.697 4.470 -0.002 0.000 0.273 181 S C 0.896 175.491 174.600 -0.008 0.000 1.339 181 S CA 0.367 58.578 58.200 0.019 0.000 1.028 181 S CB 1.042 64.249 63.200 0.012 0.000 0.906 181 S HN 0.884 nan 8.310 nan 0.000 0.528 182 K N 1.517 121.904 120.400 -0.021 0.000 2.103 182 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 182 K C 2.105 178.679 176.600 -0.042 0.000 1.048 182 K CA 1.954 58.215 56.287 -0.043 0.000 0.930 182 K CB -0.296 32.176 32.500 -0.046 0.000 0.716 182 K HN 0.917 nan 8.250 nan 0.000 0.444 183 E N -0.143 120.039 120.200 -0.030 0.000 2.072 183 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 183 E C 1.612 178.194 176.600 -0.031 0.000 0.985 183 E CA 1.144 57.526 56.400 -0.030 0.000 0.801 183 E CB -0.289 29.395 29.700 -0.027 0.000 0.750 183 E HN 0.247 nan 8.360 nan 0.000 0.452 184 N N 1.078 119.762 118.700 -0.027 0.000 2.223 184 N HA -0.144 4.595 4.740 -0.002 0.000 0.185 184 N C 1.853 177.343 175.510 -0.033 0.000 1.016 184 N CA 1.330 54.364 53.050 -0.026 0.000 0.863 184 N CB -0.134 38.342 38.487 -0.019 0.000 0.983 184 N HN 0.416 nan 8.380 nan 0.000 0.429 185 Q N 0.413 120.184 119.800 -0.048 0.000 2.079 185 Q HA 0.025 4.364 4.340 -0.002 0.000 0.200 185 Q C 2.235 178.209 176.000 -0.044 0.000 0.974 185 Q CA 0.721 56.479 55.803 -0.075 0.000 0.840 185 Q CB -0.094 28.572 28.738 -0.120 0.000 0.898 185 Q HN 0.337 nan 8.270 nan 0.000 0.430 186 L N 0.423 121.623 121.223 -0.039 0.000 2.012 186 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 186 L C 2.370 179.253 176.870 0.021 0.000 1.073 186 L CA 1.110 55.943 54.840 -0.012 0.000 0.748 186 L CB -0.464 41.581 42.059 -0.023 0.000 0.891 186 L HN 0.250 nan 8.230 nan 0.000 0.431 187 I N -0.840 119.731 120.570 0.001 0.000 2.151 187 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 187 I C 2.420 178.559 176.117 0.038 0.000 1.080 187 I CA 1.324 62.627 61.300 0.005 0.000 1.339 187 I CB -0.277 37.710 38.000 -0.021 0.000 1.039 187 I HN 0.028 nan 8.210 nan 0.000 0.409 188 V N 0.623 120.560 119.914 0.039 0.000 2.427 188 V HA -0.251 3.869 4.120 -0.002 0.000 0.248 188 V C 2.362 178.531 176.094 0.125 0.000 1.051 188 V CA 1.702 64.041 62.300 0.066 0.000 1.048 188 V CB -0.654 31.191 31.823 0.038 0.000 0.666 188 V HN 0.383 nan 8.190 nan 0.000 0.456 189 K N 0.070 120.566 120.400 0.160 0.000 2.063 189 K HA -0.261 4.058 4.320 -0.002 0.000 0.208 189 K C 2.200 179.003 176.600 0.338 0.000 1.048 189 K CA 1.895 58.368 56.287 0.310 0.000 0.928 189 K CB -0.189 32.497 32.500 0.310 0.000 0.713 189 K HN 0.564 nan 8.250 nan 0.000 0.442 190 E N 0.931 121.253 120.200 0.204 0.000 2.077 190 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 190 E C 1.932 178.582 176.600 0.083 0.000 0.989 190 E CA 1.106 57.587 56.400 0.136 0.000 0.800 190 E CB -0.065 29.688 29.700 0.088 0.000 0.746 190 E HN 0.321 nan 8.360 nan 0.000 0.452 191 A N 0.767 123.640 122.820 0.088 0.000 1.978 191 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 191 A C 2.094 179.712 177.584 0.058 0.000 1.170 191 A CA 1.180 53.263 52.037 0.076 0.000 0.636 191 A CB -0.547 18.508 19.000 0.091 0.000 0.810 191 A HN 0.350 nan 8.150 nan 0.000 0.448 192 L N -0.014 121.251 121.223 0.069 0.000 2.554 192 L HA 0.032 4.371 4.340 -0.002 0.000 0.226 192 L C 0.215 177.022 176.870 -0.105 0.000 1.137 192 L CA -0.413 54.437 54.840 0.017 0.000 0.863 192 L CB -0.177 41.900 42.059 0.030 0.000 0.985 192 L HN 0.061 nan 8.230 nan 0.000 0.451 193 V N 1.054 120.860 119.914 -0.180 0.000 2.509 193 V HA -0.097 4.022 4.120 -0.002 0.000 0.297 193 V C 1.473 177.472 176.094 -0.159 0.000 1.014 193 V CA 1.292 63.374 62.300 -0.363 0.000 1.127 193 V CB 0.665 32.305 31.823 -0.305 0.000 0.925 193 V HN 0.497 nan 8.190 nan 0.000 0.480 194 T N 0.776 115.253 114.554 -0.129 0.000 2.955 194 T HA 0.258 4.607 4.350 -0.002 0.000 0.251 194 T C 0.328 175.041 174.700 0.023 0.000 1.002 194 T CA 0.019 62.120 62.100 0.002 0.000 0.970 194 T CB 0.479 69.413 68.868 0.110 0.000 1.091 194 T HN 0.644 nan 8.240 nan 0.000 0.495 195 E N 0.219 120.421 120.200 0.004 0.000 2.311 195 E HA 0.599 4.948 4.350 -0.002 0.000 0.281 195 E C -1.978 174.621 176.600 -0.000 0.000 0.905 195 E CA -0.836 55.593 56.400 0.048 0.000 0.778 195 E CB 1.894 31.692 29.700 0.165 0.000 1.240 195 E HN 0.355 nan 8.360 nan 0.000 0.410 196 A N 2.817 125.597 122.820 -0.067 0.000 2.343 196 A HA 0.935 5.254 4.320 -0.002 0.000 0.316 196 A C -1.100 176.336 177.584 -0.247 0.000 1.104 196 A CA 0.018 51.970 52.037 -0.141 0.000 0.768 196 A CB 1.633 20.574 19.000 -0.099 0.000 1.213 196 A HN 0.658 nan 8.150 nan 0.000 0.456 197 A N 2.847 125.420 122.820 -0.413 0.000 2.556 197 A HA 0.840 5.159 4.320 -0.002 0.000 0.294 197 A C -2.320 175.081 177.584 -0.304 0.000 1.091 197 A CA -1.405 50.356 52.037 -0.460 0.000 0.704 197 A CB 0.517 18.976 19.000 -0.903 0.000 1.300 197 A HN 0.442 nan 8.150 nan 0.000 0.406 198 P HA -0.154 nan 4.420 nan 0.000 0.217 198 P C 0.809 178.063 177.300 -0.077 0.000 1.151 198 P CA 1.450 64.490 63.100 -0.100 0.000 0.849 198 P CB 0.395 32.057 31.700 -0.063 0.000 0.787 199 E N -2.124 118.013 120.200 -0.105 0.000 2.415 199 E HA 0.053 4.402 4.350 -0.002 0.000 0.197 199 E C 0.405 177.085 176.600 0.133 0.000 1.007 199 E CA 0.379 56.796 56.400 0.028 0.000 0.890 199 E CB 0.154 29.913 29.700 0.097 0.000 0.891 199 E HN 0.461 nan 8.360 nan 0.000 0.496 200 Y N -1.718 118.609 120.300 0.044 0.000 2.625 200 Y HA 0.664 5.213 4.550 -0.001 0.000 0.338 200 Y C -1.322 174.607 175.900 0.049 0.000 1.123 200 Y CA -1.729 56.406 58.100 0.058 0.000 1.046 200 Y CB 0.946 39.438 38.460 0.053 0.000 1.299 200 Y HN -0.225 nan 8.280 nan 0.000 0.464 201 L N 2.482 123.871 121.223 0.278 0.000 2.409 201 L HA 0.761 5.100 4.340 -0.002 0.000 0.272 201 L C -1.567 175.411 176.870 0.179 0.000 0.980 201 L CA -0.814 54.121 54.840 0.159 0.000 0.826 201 L CB 2.056 44.200 42.059 0.142 0.000 1.268 201 L HN 0.684 nan 8.230 nan 0.000 0.407 202 V N 4.310 124.270 119.914 0.076 0.000 2.394 202 V HA 0.445 4.564 4.120 -0.002 0.000 0.282 202 V C -0.839 175.088 176.094 -0.279 0.000 1.031 202 V CA -0.589 61.710 62.300 -0.002 0.000 0.881 202 V CB 1.283 33.169 31.823 0.105 0.000 0.982 202 V HN 0.713 nan 8.190 nan 0.000 0.451 203 H N 2.308 121.069 119.070 -0.514 0.000 2.587 203 H HA 0.744 5.299 4.556 -0.002 0.000 0.325 203 H C 0.036 175.000 175.328 -0.608 0.000 1.012 203 H CA -0.148 55.469 56.048 -0.718 0.000 1.213 203 H CB 1.689 30.497 29.762 -1.591 0.000 1.431 203 H HN 0.838 nan 8.280 nan 0.000 0.492 204 S N 2.259 117.851 115.700 -0.180 0.000 2.625 204 S HA 0.770 5.239 4.470 -0.002 0.000 0.271 204 S C -1.251 173.406 174.600 0.095 0.000 1.161 204 S CA -1.092 57.052 58.200 -0.093 0.000 0.820 204 S CB 2.749 65.940 63.200 -0.015 0.000 1.137 204 S HN 0.422 nan 8.310 nan 0.000 0.470 205 K N 1.040 121.546 120.400 0.177 0.000 2.571 205 K HA 0.546 4.865 4.320 -0.002 0.000 0.252 205 K C -0.585 176.269 176.600 0.425 0.000 0.956 205 K CA -0.030 56.400 56.287 0.238 0.000 0.822 205 K CB 1.777 34.338 32.500 0.102 0.000 1.286 205 K HN 1.022 nan 8.250 nan 0.000 0.439 206 T N -0.123 114.692 114.554 0.434 0.000 2.847 206 T HA 0.837 5.186 4.350 -0.002 0.000 0.279 206 T C 0.379 175.301 174.700 0.369 0.000 0.984 206 T CA -0.503 61.872 62.100 0.457 0.000 0.988 206 T CB 1.537 70.563 68.868 0.264 0.000 1.040 206 T HN 0.617 nan 8.240 nan 0.000 0.528 207 G N -0.181 108.896 108.800 0.462 0.000 2.733 207 G HA2 0.582 4.542 3.960 -0.002 0.000 0.297 207 G HA3 0.582 4.542 3.960 -0.002 0.000 0.297 207 G C -2.087 173.163 174.900 0.583 0.000 1.422 207 G CA -0.784 44.609 45.100 0.490 0.000 0.942 207 G HN 0.749 nan 8.290 nan 0.000 0.510 208 F N 2.088 122.223 119.950 0.308 0.000 3.055 208 F HA 0.405 4.931 4.527 -0.002 0.000 0.358 208 F C 0.846 176.766 175.800 0.199 0.000 1.262 208 F CA -0.883 57.255 58.000 0.230 0.000 1.172 208 F CB 1.513 40.611 39.000 0.164 0.000 1.503 208 F HN 0.548 nan 8.300 nan 0.000 0.621 209 S N 3.040 118.655 115.700 -0.142 0.000 2.496 209 S HA 0.598 5.067 4.470 -0.002 0.000 0.224 209 S C 0.861 175.165 174.600 -0.494 0.000 0.996 209 S CA 0.498 58.581 58.200 -0.196 0.000 0.927 209 S CB -0.317 62.882 63.200 -0.002 0.000 0.774 209 S HN 1.988 nan 8.310 nan 0.000 0.524 210 G N 0.149 108.268 108.800 -1.136 0.000 2.355 210 G HA2 0.054 4.013 3.960 -0.002 0.000 0.619 210 G HA3 0.054 4.013 3.960 -0.002 0.000 0.619 210 G C 0.054 174.732 174.900 -0.370 0.000 1.337 210 G CA -0.302 44.282 45.100 -0.860 0.000 0.993 210 G HN 1.051 nan 8.290 nan 0.000 0.599 211 V N -0.836 119.055 119.914 -0.039 0.000 3.573 211 V HA 0.536 4.655 4.120 -0.002 0.000 0.270 211 V C 1.817 177.952 176.094 0.068 0.000 1.221 211 V CA 1.527 63.911 62.300 0.140 0.000 1.163 211 V CB -0.847 31.081 31.823 0.174 0.000 0.847 211 V HN 2.871 nan 8.190 nan 0.000 0.468 212 G N 1.013 109.821 108.800 0.014 0.000 2.593 212 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.237 212 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.237 212 G C 0.013 174.925 174.900 0.019 0.000 1.312 212 G CA 0.674 45.785 45.100 0.019 0.000 0.896 212 G HN 1.487 nan 8.290 nan 0.000 0.574 213 T N -3.169 111.398 114.554 0.022 0.000 2.570 213 T HA 0.637 4.986 4.350 -0.002 0.000 0.239 213 T C -0.054 174.659 174.700 0.021 0.000 0.829 213 T CA 0.529 62.641 62.100 0.019 0.000 1.264 213 T CB 1.100 69.975 68.868 0.013 0.000 1.546 213 T HN 0.996 nan 8.240 nan 0.000 0.465 214 E N 1.095 121.305 120.200 0.018 0.000 2.292 214 E HA 0.406 4.755 4.350 -0.002 0.000 0.265 214 E C 0.590 177.201 176.600 0.019 0.000 1.093 214 E CA 1.167 57.577 56.400 0.017 0.000 0.922 214 E CB -0.639 29.069 29.700 0.013 0.000 1.001 214 E HN 0.750 nan 8.360 nan 0.000 0.444 215 S N 2.951 118.664 115.700 0.021 0.000 1.637 215 S HA -0.364 4.105 4.470 -0.002 0.000 0.232 215 S C 0.146 174.764 174.600 0.029 0.000 0.808 215 S CA 1.733 59.946 58.200 0.023 0.000 1.437 215 S CB -1.481 61.731 63.200 0.020 0.000 1.838 215 S HN 0.821 nan 8.310 nan 0.000 0.525 216 N N 4.709 123.427 118.700 0.030 0.000 2.416 216 N HA 0.226 4.965 4.740 -0.002 0.000 0.291 216 N C -2.400 173.136 175.510 0.044 0.000 1.257 216 N CA -0.418 52.655 53.050 0.038 0.000 1.043 216 N CB 0.375 38.882 38.487 0.033 0.000 1.441 216 N HN 0.454 nan 8.380 nan 0.000 0.490 217 P HA 0.138 nan 4.420 nan 0.000 0.274 217 P C 0.667 178.004 177.300 0.062 0.000 1.246 217 P CA -0.405 62.728 63.100 0.055 0.000 0.795 217 P CB 0.685 32.416 31.700 0.051 0.000 1.006 218 G N -0.551 108.291 108.800 0.069 0.000 2.516 218 G HA2 0.432 4.391 3.960 -0.002 0.000 0.276 218 G HA3 0.432 4.391 3.960 -0.002 0.000 0.276 218 G C -0.934 174.012 174.900 0.077 0.000 1.390 218 G CA -0.354 44.785 45.100 0.065 0.000 1.050 218 G HN 0.505 nan 8.290 nan 0.000 0.519 219 V N -0.979 118.992 119.914 0.095 0.000 2.760 219 V HA 0.748 4.867 4.120 -0.002 0.000 0.309 219 V C -0.400 175.793 176.094 0.165 0.000 1.077 219 V CA -0.234 62.067 62.300 0.001 0.000 0.910 219 V CB 1.587 33.324 31.823 -0.142 0.000 1.008 219 V HN 1.321 nan 8.190 nan 0.000 0.424 220 A N 5.492 128.376 122.820 0.107 0.000 2.350 220 A HA 0.920 5.240 4.320 -0.002 0.000 0.324 220 A C -1.614 176.108 177.584 0.230 0.000 1.118 220 A CA -0.559 51.652 52.037 0.291 0.000 0.783 220 A CB 1.108 20.260 19.000 0.254 0.000 1.236 220 A HN 0.905 nan 8.150 nan 0.000 0.457 221 W N 0.148 121.670 121.300 0.370 0.000 2.844 221 W HA 0.632 5.291 4.660 -0.001 0.000 0.340 221 W C -1.135 175.731 176.519 0.578 0.000 1.093 221 W CA 0.023 57.635 57.345 0.444 0.000 1.212 221 W CB 1.930 31.605 29.460 0.359 0.000 1.422 221 W HN 0.712 nan 8.180 nan 0.000 0.515 222 W N 4.633 126.387 121.300 0.756 0.000 2.830 222 W HA 0.609 5.268 4.660 -0.002 0.000 0.335 222 W C -1.562 175.367 176.519 0.683 0.000 1.043 222 W CA -1.543 56.161 57.345 0.598 0.000 1.239 222 W CB 1.075 30.793 29.460 0.430 0.000 1.378 222 W HN 0.269 nan 8.180 nan 0.000 0.456 223 V N 4.384 124.430 119.914 0.220 0.000 2.925 223 V HA 1.084 5.203 4.120 -0.002 0.000 0.311 223 V C -0.227 175.410 176.094 -0.761 0.000 1.104 223 V CA -0.101 62.060 62.300 -0.231 0.000 0.954 223 V CB 1.314 33.157 31.823 0.032 0.000 1.022 223 V HN 1.216 nan 8.190 nan 0.000 0.427 224 G N 2.186 110.179 108.800 -1.344 0.000 2.360 224 G HA2 0.547 4.506 3.960 -0.002 0.000 0.276 224 G HA3 0.547 4.506 3.960 -0.002 0.000 0.276 224 G C -1.825 172.668 174.900 -0.677 0.000 1.256 224 G CA -0.005 44.541 45.100 -0.925 0.000 0.890 224 G HN 2.275 nan 8.290 nan 0.000 0.486 225 W N -1.162 119.960 121.300 -0.296 0.000 3.137 225 W HA 0.755 5.414 4.660 -0.002 0.000 0.324 225 W C -1.639 174.934 176.519 0.092 0.000 1.253 225 W CA -1.383 55.883 57.345 -0.132 0.000 1.183 225 W CB 1.338 30.505 29.460 -0.488 0.000 1.424 225 W HN 0.567 nan 8.180 nan 0.000 0.566 226 V N 2.179 122.241 119.914 0.246 0.000 2.444 226 V HA 0.322 4.441 4.120 -0.002 0.000 0.294 226 V C -0.644 175.595 176.094 0.241 0.000 1.022 226 V CA -0.878 61.550 62.300 0.215 0.000 0.850 226 V CB 1.381 33.307 31.823 0.171 0.000 0.992 226 V HN 0.619 nan 8.190 nan 0.000 0.426 227 E N 4.106 124.468 120.200 0.270 0.000 2.115 227 E HA 0.533 4.882 4.350 -0.002 0.000 0.282 227 E C -0.473 176.272 176.600 0.241 0.000 0.987 227 E CA -0.334 56.205 56.400 0.233 0.000 0.797 227 E CB 1.394 31.287 29.700 0.322 0.000 1.086 227 E HN 0.475 nan 8.360 nan 0.000 0.397 228 K N 3.858 124.382 120.400 0.208 0.000 2.525 228 K HA 0.084 4.403 4.320 -0.002 0.000 0.254 228 K C -0.179 176.522 176.600 0.170 0.000 0.934 228 K CA -0.389 56.038 56.287 0.233 0.000 0.802 228 K CB 1.535 34.209 32.500 0.290 0.000 1.295 228 K HN 0.725 nan 8.250 nan 0.000 0.433 229 E N 0.953 121.239 120.200 0.143 0.000 3.439 229 E HA -0.357 3.992 4.350 -0.002 0.000 0.385 229 E C -0.241 176.407 176.600 0.081 0.000 1.557 229 E CA 2.851 59.312 56.400 0.101 0.000 1.684 229 E CB -1.174 28.584 29.700 0.096 0.000 1.677 229 E HN 0.725 nan 8.360 nan 0.000 0.455 230 T N -0.833 113.754 114.554 0.055 0.000 3.186 230 T HA 0.411 4.760 4.350 -0.002 0.000 0.257 230 T C 0.199 174.895 174.700 -0.007 0.000 1.029 230 T CA 0.424 62.546 62.100 0.036 0.000 0.916 230 T CB 0.313 69.200 68.868 0.031 0.000 1.041 230 T HN 0.397 nan 8.240 nan 0.000 0.562 231 E N 0.918 121.095 120.200 -0.039 0.000 2.232 231 E HA 0.624 4.973 4.350 -0.002 0.000 0.264 231 E C -1.319 175.114 176.600 -0.280 0.000 0.973 231 E CA -0.920 55.361 56.400 -0.200 0.000 0.849 231 E CB 1.889 31.404 29.700 -0.309 0.000 1.198 231 E HN 0.115 nan 8.360 nan 0.000 0.407 232 V N 3.131 122.744 119.914 -0.501 0.000 2.577 232 V HA 0.357 4.476 4.120 -0.002 0.000 0.303 232 V C -1.321 174.289 176.094 -0.808 0.000 1.042 232 V CA -0.814 61.115 62.300 -0.618 0.000 0.872 232 V CB 1.098 32.381 31.823 -0.900 0.000 0.998 232 V HN 0.596 nan 8.190 nan 0.000 0.423 233 Y N 4.073 124.184 120.300 -0.314 0.000 2.369 233 Y HA 0.640 5.189 4.550 -0.002 0.000 0.337 233 Y C -0.141 175.628 175.900 -0.219 0.000 0.961 233 Y CA -0.683 57.323 58.100 -0.155 0.000 1.186 233 Y CB 0.946 39.410 38.460 0.008 0.000 1.139 233 Y HN 0.515 nan 8.280 nan 0.000 0.494 234 F N 4.761 124.823 119.950 0.188 0.000 2.384 234 F HA 0.520 5.045 4.527 -0.002 0.000 0.338 234 F C -0.114 175.808 175.800 0.204 0.000 1.103 234 F CA -1.002 57.086 58.000 0.146 0.000 1.157 234 F CB 0.622 39.612 39.000 -0.017 0.000 1.167 234 F HN 0.352 nan 8.300 nan 0.000 0.529 235 F N 0.319 120.409 119.950 0.234 0.000 2.631 235 F HA 0.923 5.448 4.527 -0.002 0.000 0.308 235 F C -1.391 174.507 175.800 0.164 0.000 1.097 235 F CA -1.561 56.483 58.000 0.074 0.000 0.952 235 F CB 1.492 40.526 39.000 0.056 0.000 1.307 235 F HN 0.599 nan 8.300 nan 0.000 0.450 236 A N 2.685 125.721 122.820 0.359 0.000 2.437 236 A HA 0.721 5.040 4.320 -0.002 0.000 0.293 236 A C -2.423 175.590 177.584 0.716 0.000 1.038 236 A CA -0.467 51.862 52.037 0.486 0.000 0.708 236 A CB 1.027 20.259 19.000 0.386 0.000 1.251 236 A HN 1.037 nan 8.150 nan 0.000 0.409 237 F N 3.276 123.657 119.950 0.718 0.000 2.540 237 F HA 0.705 5.231 4.527 -0.001 0.000 0.317 237 F C -0.488 175.529 175.800 0.361 0.000 1.104 237 F CA -0.548 57.833 58.000 0.634 0.000 0.913 237 F CB 1.935 41.347 39.000 0.687 0.000 1.170 237 F HN 0.763 nan 8.300 nan 0.000 0.450 238 N N 5.462 123.861 118.700 -0.501 0.000 2.357 238 N HA 0.711 5.450 4.740 -0.002 0.000 0.284 238 N C -1.490 173.488 175.510 -0.888 0.000 1.236 238 N CA -0.921 51.678 53.050 -0.752 0.000 0.774 238 N CB 2.049 39.682 38.487 -1.422 0.000 1.534 238 N HN 0.734 nan 8.380 nan 0.000 0.478 239 M N -1.465 117.834 119.600 -0.501 0.000 2.631 239 M HA 0.634 5.114 4.480 -0.002 0.000 0.288 239 M C -1.770 174.386 176.300 -0.240 0.000 1.260 239 M CA -0.895 54.235 55.300 -0.283 0.000 0.842 239 M CB 1.978 34.621 32.600 0.071 0.000 1.743 239 M HN 0.196 nan 8.290 nan 0.000 0.461 240 D N 1.949 122.258 120.400 -0.152 0.000 2.302 240 D HA 0.595 5.234 4.640 -0.002 0.000 0.248 240 D C -1.102 175.208 176.300 0.016 0.000 1.094 240 D CA 0.125 54.080 54.000 -0.076 0.000 0.897 240 D CB 2.056 42.830 40.800 -0.043 0.000 1.200 240 D HN 0.674 nan 8.370 nan 0.000 0.429 241 I N 0.689 121.297 120.570 0.064 0.000 2.571 241 I HA 0.124 4.293 4.170 -0.002 0.000 0.289 241 I C -0.428 175.765 176.117 0.126 0.000 1.115 241 I CA -0.494 60.873 61.300 0.112 0.000 1.045 241 I CB 1.740 39.847 38.000 0.178 0.000 1.238 241 I HN 0.338 nan 8.210 nan 0.000 0.424 242 D N 4.452 124.908 120.400 0.094 0.000 2.469 242 D HA 0.066 4.705 4.640 -0.002 0.000 0.240 242 D C 0.053 176.405 176.300 0.087 0.000 1.087 242 D CA -0.036 54.016 54.000 0.087 0.000 0.876 242 D CB 0.244 41.078 40.800 0.056 0.000 1.160 242 D HN 0.268 nan 8.370 nan 0.000 0.497 243 N N 0.979 119.718 118.700 0.065 0.000 2.446 243 N HA 0.088 4.827 4.740 -0.002 0.000 0.265 243 N C 0.125 175.644 175.510 0.016 0.000 0.975 243 N CA -0.193 52.880 53.050 0.039 0.000 0.928 243 N CB 1.733 40.229 38.487 0.015 0.000 1.160 243 N HN 0.170 nan 8.380 nan 0.000 0.495 244 E N 1.640 121.852 120.200 0.020 0.000 2.265 244 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 244 E C 1.193 177.714 176.600 -0.132 0.000 0.996 244 E CA 1.129 57.492 56.400 -0.062 0.000 0.832 244 E CB 0.312 30.019 29.700 0.012 0.000 0.756 244 E HN 0.704 nan 8.360 nan 0.000 0.491 245 S N 0.179 115.831 115.700 -0.079 0.000 2.428 245 S HA -0.059 4.410 4.470 -0.002 0.000 0.230 245 S C 1.618 176.156 174.600 -0.103 0.000 1.014 245 S CA 0.401 58.548 58.200 -0.089 0.000 0.957 245 S CB 0.003 63.167 63.200 -0.060 0.000 0.784 245 S HN 0.073 nan 8.310 nan 0.000 0.499 246 K N 1.025 121.374 120.400 -0.086 0.000 2.574 246 K HA 0.140 4.459 4.320 -0.002 0.000 0.193 246 K C 1.657 178.185 176.600 -0.120 0.000 1.035 246 K CA 0.151 56.389 56.287 -0.080 0.000 0.982 246 K CB -0.762 31.718 32.500 -0.034 0.000 0.795 246 K HN 0.367 nan 8.250 nan 0.000 0.491 247 L N 2.037 123.148 121.223 -0.187 0.000 2.013 247 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 247 L C -1.075 175.662 176.870 -0.221 0.000 1.073 247 L CA 1.922 56.607 54.840 -0.259 0.000 0.753 247 L CB -1.375 40.434 42.059 -0.415 0.000 0.890 247 L HN 0.063 nan 8.230 nan 0.000 0.432 248 P HA -0.167 nan 4.420 nan 0.000 0.220 248 P C 1.949 179.077 177.300 -0.288 0.000 1.144 248 P CA 1.189 64.141 63.100 -0.247 0.000 0.800 248 P CB -0.128 31.445 31.700 -0.211 0.000 0.772 249 L N -0.416 120.664 121.223 -0.239 0.000 2.349 249 L HA -0.158 4.181 4.340 -0.002 0.000 0.220 249 L C 2.582 179.191 176.870 -0.435 0.000 1.130 249 L CA 1.182 55.857 54.840 -0.274 0.000 0.791 249 L CB -0.771 41.200 42.059 -0.147 0.000 0.918 249 L HN 0.101 nan 8.230 nan 0.000 0.444 250 R N 0.344 120.636 120.500 -0.347 0.000 2.237 250 R HA -0.123 4.216 4.340 -0.002 0.000 0.219 250 R C 1.644 177.553 176.300 -0.652 0.000 1.080 250 R CA 1.048 56.892 56.100 -0.426 0.000 0.995 250 R CB -0.150 30.155 30.300 0.009 0.000 0.875 250 R HN 0.342 nan 8.270 nan 0.000 0.462 251 K N 0.472 120.458 120.400 -0.690 0.000 2.329 251 K HA 0.090 4.409 4.320 -0.002 0.000 0.198 251 K C 2.072 178.286 176.600 -0.644 0.000 1.085 251 K CA 0.777 56.515 56.287 -0.915 0.000 0.961 251 K CB 0.549 32.397 32.500 -1.088 0.000 0.971 251 K HN 0.215 nan 8.250 nan 0.000 0.502 252 S N 1.197 116.576 115.700 -0.535 0.000 2.406 252 S HA -0.020 4.449 4.470 -0.002 0.000 0.228 252 S C 2.025 176.340 174.600 -0.474 0.000 1.020 252 S CA 0.618 58.562 58.200 -0.427 0.000 0.965 252 S CB -0.377 62.623 63.200 -0.334 0.000 0.798 252 S HN 0.118 nan 8.310 nan 0.000 0.488 253 I N 2.252 122.453 120.570 -0.615 0.000 2.277 253 I HA 0.012 4.181 4.170 -0.002 0.000 0.243 253 I C -0.832 174.815 176.117 -0.785 0.000 1.094 253 I CA 0.417 61.310 61.300 -0.677 0.000 1.393 253 I CB -1.175 36.389 38.000 -0.726 0.000 1.078 253 I HN 0.201 nan 8.210 nan 0.000 0.417 254 P HA -0.143 nan 4.420 nan 0.000 0.215 254 P C 1.619 178.469 177.300 -0.750 0.000 1.153 254 P CA 1.687 64.112 63.100 -1.126 0.000 0.853 254 P CB -0.193 31.143 31.700 -0.606 0.000 0.788 255 T N 0.046 114.330 114.554 -0.449 0.000 2.684 255 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 255 T C 1.692 176.176 174.700 -0.359 0.000 1.036 255 T CA 1.375 63.277 62.100 -0.329 0.000 1.148 255 T CB -0.582 68.133 68.868 -0.254 0.000 0.863 255 T HN 0.072 nan 8.240 nan 0.000 0.436 256 K N 1.103 121.272 120.400 -0.385 0.000 2.044 256 K HA 0.015 4.334 4.320 -0.002 0.000 0.210 256 K C 2.229 178.611 176.600 -0.364 0.000 1.049 256 K CA 1.213 57.299 56.287 -0.335 0.000 0.927 256 K CB -0.875 31.432 32.500 -0.321 0.000 0.713 256 K HN 0.429 nan 8.250 nan 0.000 0.443 257 I N 0.435 120.696 120.570 -0.516 0.000 2.315 257 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 257 I C 2.374 178.239 176.117 -0.420 0.000 1.117 257 I CA 1.094 62.039 61.300 -0.591 0.000 1.404 257 I CB -0.198 37.231 38.000 -0.951 0.000 1.071 257 I HN 0.114 nan 8.210 nan 0.000 0.419 258 M N -0.367 119.003 119.600 -0.382 0.000 2.388 258 M HA -0.094 4.385 4.480 -0.002 0.000 0.265 258 M C 1.971 178.114 176.300 -0.262 0.000 1.088 258 M CA 1.267 56.397 55.300 -0.282 0.000 1.134 258 M CB -0.194 32.228 32.600 -0.297 0.000 1.384 258 M HN 0.172 nan 8.290 nan 0.000 0.447 259 E N 0.279 120.329 120.200 -0.251 0.000 2.107 259 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 259 E C 2.100 178.609 176.600 -0.151 0.000 0.982 259 E CA 1.584 57.866 56.400 -0.195 0.000 0.809 259 E CB -0.002 29.590 29.700 -0.180 0.000 0.756 259 E HN 0.482 nan 8.360 nan 0.000 0.459 260 S N 1.241 116.848 115.700 -0.156 0.000 2.383 260 S HA -0.169 4.300 4.470 -0.002 0.000 0.229 260 S C 1.700 176.268 174.600 -0.053 0.000 1.030 260 S CA 0.972 59.115 58.200 -0.096 0.000 1.002 260 S CB -0.117 63.023 63.200 -0.101 0.000 0.829 260 S HN 0.122 nan 8.310 nan 0.000 0.467 261 E N 0.957 121.112 120.200 -0.075 0.000 2.502 261 E HA 0.164 4.513 4.350 -0.002 0.000 0.194 261 E C 1.425 177.978 176.600 -0.077 0.000 1.062 261 E CA 0.577 56.957 56.400 -0.033 0.000 0.867 261 E CB -0.339 29.351 29.700 -0.016 0.000 0.888 261 E HN 0.785 nan 8.360 nan 0.000 0.510 262 G N 1.408 110.146 108.800 -0.103 0.000 2.143 262 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.248 262 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.248 262 G C 0.880 175.695 174.900 -0.141 0.000 0.991 262 G CA 0.566 45.610 45.100 -0.094 0.000 0.689 262 G HN 0.248 nan 8.290 nan 0.000 0.522 263 I N 0.910 121.332 120.570 -0.247 0.000 2.130 263 I HA 0.176 4.345 4.170 -0.002 0.000 0.234 263 I C 2.071 178.000 176.117 -0.313 0.000 1.067 263 I CA 1.802 62.883 61.300 -0.364 0.000 1.339 263 I CB -0.333 37.309 38.000 -0.597 0.000 1.073 263 I HN 0.574 nan 8.210 nan 0.000 0.405 264 I N 0.000 120.351 120.570 -0.366 0.000 2.984 264 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 264 I CA 0.000 61.006 61.300 -0.489 0.000 1.566 264 I CB 0.000 37.631 38.000 -0.616 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494