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 1thb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 5.516 126.759 121.223 0.032 0.000 2.313 2 L HA 0.544 4.886 4.340 0.003 0.000 0.282 2 L C 0.903 177.789 176.870 0.027 0.000 1.092 2 L CA 0.212 55.079 54.840 0.045 0.000 0.831 2 L CB 1.455 43.561 42.059 0.078 0.000 1.159 2 L HN 0.870 nan 8.230 nan 0.000 0.442 3 S N 3.256 118.968 115.700 0.020 0.000 2.655 3 S HA 0.368 4.840 4.470 0.003 0.000 0.265 3 S C -1.849 172.757 174.600 0.009 0.000 1.240 3 S CA -1.162 57.044 58.200 0.011 0.000 0.986 3 S CB 1.246 64.450 63.200 0.006 0.000 0.985 3 S HN 0.357 nan 8.310 nan 0.000 0.562 4 P HA -0.063 nan 4.420 nan 0.000 0.216 4 P C 1.559 178.857 177.300 -0.002 0.000 1.153 4 P CA 2.126 65.227 63.100 0.001 0.000 0.858 4 P CB -0.271 31.429 31.700 -0.000 0.000 0.789 5 A N -0.419 122.399 122.820 -0.002 0.000 1.930 5 A HA -0.210 4.112 4.320 0.003 0.000 0.217 5 A C 2.031 179.612 177.584 -0.005 0.000 1.175 5 A CA 1.896 53.930 52.037 -0.005 0.000 0.627 5 A CB -1.361 17.635 19.000 -0.006 0.000 0.815 5 A HN 0.091 nan 8.150 nan 0.000 0.443 6 D N 0.041 120.441 120.400 0.001 0.000 2.104 6 D HA -0.144 4.497 4.640 0.003 0.000 0.194 6 D C 1.894 178.188 176.300 -0.010 0.000 0.994 6 D CA 1.455 55.459 54.000 0.006 0.000 0.830 6 D CB -0.277 40.540 40.800 0.028 0.000 0.959 6 D HN 0.486 nan 8.370 nan 0.000 0.452 7 K N 0.073 120.468 120.400 -0.009 0.000 2.103 7 K HA -0.085 4.236 4.320 0.003 0.000 0.207 7 K C 2.177 178.750 176.600 -0.045 0.000 1.048 7 K CA 1.131 57.398 56.287 -0.033 0.000 0.930 7 K CB -0.179 32.312 32.500 -0.014 0.000 0.716 7 K HN 0.070 nan 8.250 nan 0.000 0.444 8 T N 1.432 115.972 114.554 -0.024 0.000 2.708 8 T HA -0.105 4.246 4.350 0.003 0.000 0.266 8 T C 1.580 176.270 174.700 -0.017 0.000 1.037 8 T CA 1.341 63.431 62.100 -0.018 0.000 1.146 8 T CB -0.249 68.613 68.868 -0.010 0.000 0.865 8 T HN 0.198 nan 8.240 nan 0.000 0.435 9 N N 0.889 119.579 118.700 -0.016 0.000 2.069 9 N HA -0.073 4.669 4.740 0.003 0.000 0.191 9 N C 1.956 177.462 175.510 -0.005 0.000 1.031 9 N CA 0.818 53.864 53.050 -0.007 0.000 0.852 9 N CB -0.791 37.693 38.487 -0.005 0.000 1.018 9 N HN 0.207 nan 8.380 nan 0.000 0.423 10 V N 1.512 121.392 119.914 -0.058 0.000 2.307 10 V HA -0.161 3.960 4.120 0.003 0.000 0.245 10 V C 2.274 178.326 176.094 -0.070 0.000 1.045 10 V CA 1.373 63.591 62.300 -0.137 0.000 1.024 10 V CB -0.343 31.230 31.823 -0.416 0.000 0.651 10 V HN 0.291 nan 8.190 nan 0.000 0.449 11 K N 0.064 120.424 120.400 -0.066 0.000 2.063 11 K HA -0.174 4.148 4.320 0.003 0.000 0.208 11 K C 2.318 178.946 176.600 0.047 0.000 1.048 11 K CA 1.513 57.798 56.287 -0.003 0.000 0.928 11 K CB -0.409 32.077 32.500 -0.023 0.000 0.713 11 K HN 0.479 nan 8.250 nan 0.000 0.442 12 A N 1.448 124.286 122.820 0.029 0.000 1.858 12 A HA -0.155 4.166 4.320 0.003 0.000 0.216 12 A C 2.365 179.981 177.584 0.054 0.000 1.190 12 A CA 2.063 54.120 52.037 0.035 0.000 0.617 12 A CB -0.691 18.323 19.000 0.023 0.000 0.827 12 A HN 0.359 nan 8.150 nan 0.000 0.443 13 A N -1.815 121.056 122.820 0.084 0.000 1.873 13 A HA -0.159 4.163 4.320 0.003 0.000 0.215 13 A C 2.152 179.802 177.584 0.110 0.000 1.186 13 A CA 1.285 53.394 52.037 0.119 0.000 0.616 13 A CB -0.891 18.215 19.000 0.176 0.000 0.823 13 A HN 0.813 nan 8.150 nan 0.000 0.442 14 W N 0.829 122.125 121.300 -0.006 0.000 2.374 14 W HA -0.128 4.532 4.660 -0.001 0.000 0.288 14 W C 2.101 178.623 176.519 0.004 0.000 1.218 14 W CA 1.464 58.806 57.345 -0.005 0.000 1.245 14 W CB -0.402 29.014 29.460 -0.073 0.000 1.126 14 W HN 0.404 nan 8.180 nan 0.000 0.545 15 G N 0.906 109.713 108.800 0.011 0.000 2.446 15 G HA2 -0.287 3.675 3.960 0.003 0.000 0.217 15 G HA3 -0.287 3.675 3.960 0.003 0.000 0.217 15 G C 1.574 176.426 174.900 -0.080 0.000 1.168 15 G CA 0.905 45.989 45.100 -0.027 0.000 0.771 15 G HN 0.007 nan 8.290 nan 0.000 0.551 16 K N 0.403 120.769 120.400 -0.057 0.000 2.097 16 K HA 0.030 4.352 4.320 0.003 0.000 0.206 16 K C 2.646 179.196 176.600 -0.083 0.000 1.049 16 K CA 0.458 56.719 56.287 -0.044 0.000 0.933 16 K CB -0.985 31.516 32.500 0.001 0.000 0.717 16 K HN 0.271 nan 8.250 nan 0.000 0.442 17 V N 0.528 120.318 119.914 -0.207 0.000 2.282 17 V HA -0.260 3.862 4.120 0.003 0.000 0.249 17 V C 1.915 177.795 176.094 -0.357 0.000 1.057 17 V CA 1.973 64.070 62.300 -0.339 0.000 1.032 17 V CB -1.273 30.029 31.823 -0.868 0.000 0.645 17 V HN 0.585 nan 8.190 nan 0.000 0.447 18 G N 0.135 108.714 108.800 -0.369 0.000 2.690 18 G HA2 -0.409 3.553 3.960 0.003 0.000 0.334 18 G HA3 -0.409 3.553 3.960 0.003 0.000 0.334 18 G C 1.213 175.926 174.900 -0.311 0.000 1.250 18 G CA 1.068 46.017 45.100 -0.252 0.000 0.994 18 G HN 1.232 nan 8.290 nan 0.000 0.549 19 A N -1.121 121.508 122.820 -0.319 0.000 2.178 19 A HA 0.083 4.405 4.320 0.003 0.000 0.218 19 A C 1.830 178.983 177.584 -0.719 0.000 1.157 19 A CA 2.109 53.873 52.037 -0.455 0.000 0.689 19 A CB -0.484 18.212 19.000 -0.507 0.000 0.787 19 A HN 0.735 nan 8.150 nan 0.000 0.465 20 H N -1.307 117.441 119.070 -0.535 0.000 2.592 20 H HA 0.274 4.832 4.556 0.003 0.000 0.265 20 H C 2.381 177.127 175.328 -0.970 0.000 0.955 20 H CA 0.604 56.131 56.048 -0.868 0.000 1.175 20 H CB -0.111 28.746 29.762 -1.509 0.000 1.433 20 H HN 0.534 nan 8.280 nan 0.000 0.537 21 A N 1.337 123.790 122.820 -0.612 0.000 1.909 21 A HA -0.265 4.057 4.320 0.003 0.000 0.221 21 A C 2.759 180.260 177.584 -0.140 0.000 1.223 21 A CA 2.227 54.044 52.037 -0.367 0.000 0.658 21 A CB -1.357 17.564 19.000 -0.133 0.000 0.831 21 A HN 0.478 nan 8.150 nan 0.000 0.462 22 G N -0.323 108.406 108.800 -0.120 0.000 2.446 22 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 22 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 22 G C 1.468 176.365 174.900 -0.005 0.000 1.168 22 G CA 1.398 46.481 45.100 -0.028 0.000 0.771 22 G HN 0.865 nan 8.290 nan 0.000 0.551 23 E N -0.587 119.570 120.200 -0.071 0.000 2.106 23 E HA -0.154 4.198 4.350 0.003 0.000 0.192 23 E C 2.095 178.793 176.600 0.162 0.000 0.984 23 E CA 0.783 57.200 56.400 0.027 0.000 0.806 23 E CB -0.615 29.096 29.700 0.018 0.000 0.750 23 E HN 0.696 nan 8.360 nan 0.000 0.458 24 Y N 0.687 120.928 120.300 -0.098 0.000 2.242 24 Y HA -0.069 4.484 4.550 0.006 0.000 0.291 24 Y C 2.713 178.612 175.900 -0.002 0.000 1.137 24 Y CA 0.144 58.179 58.100 -0.108 0.000 1.181 24 Y CB -0.226 38.137 38.460 -0.163 0.000 0.989 24 Y HN 0.274 nan 8.280 nan 0.000 0.527 25 G N 0.318 109.233 108.800 0.193 0.000 2.446 25 G HA2 -0.296 3.666 3.960 0.003 0.000 0.217 25 G HA3 -0.296 3.666 3.960 0.003 0.000 0.217 25 G C 1.858 176.809 174.900 0.086 0.000 1.168 25 G CA 1.065 46.248 45.100 0.138 0.000 0.771 25 G HN 0.440 nan 8.290 nan 0.000 0.551 26 A N 0.600 123.475 122.820 0.092 0.000 1.902 26 A HA -0.052 4.270 4.320 0.003 0.000 0.217 26 A C 2.181 179.811 177.584 0.076 0.000 1.181 26 A CA 2.079 54.172 52.037 0.094 0.000 0.623 26 A CB -0.478 18.585 19.000 0.104 0.000 0.818 26 A HN 0.505 nan 8.150 nan 0.000 0.443 27 E N -0.218 120.033 120.200 0.085 0.000 2.106 27 E HA -0.068 4.284 4.350 0.003 0.000 0.192 27 E C 2.080 178.678 176.600 -0.005 0.000 0.984 27 E CA 0.870 57.302 56.400 0.054 0.000 0.806 27 E CB -0.240 29.514 29.700 0.090 0.000 0.750 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 A N 1.034 123.856 122.820 0.002 0.000 1.933 28 A HA -0.147 4.175 4.320 0.003 0.000 0.218 28 A C 2.160 179.666 177.584 -0.130 0.000 1.175 28 A CA 1.044 53.056 52.037 -0.042 0.000 0.628 28 A CB -0.572 18.429 19.000 0.002 0.000 0.814 28 A HN 0.303 nan 8.150 nan 0.000 0.444 29 L N -1.090 120.036 121.223 -0.162 0.000 2.027 29 L HA -0.189 4.152 4.340 0.003 0.000 0.206 29 L C 2.687 179.231 176.870 -0.543 0.000 1.074 29 L CA 1.838 56.419 54.840 -0.433 0.000 0.745 29 L CB -0.523 41.390 42.059 -0.244 0.000 0.898 29 L HN 0.558 nan 8.230 nan 0.000 0.433 30 E N 0.258 120.364 120.200 -0.157 0.000 2.085 30 E HA -0.255 4.096 4.350 0.003 0.000 0.194 30 E C 2.354 178.913 176.600 -0.068 0.000 0.994 30 E CA 1.206 57.603 56.400 -0.005 0.000 0.801 30 E CB 0.103 29.817 29.700 0.023 0.000 0.743 30 E HN 0.311 nan 8.360 nan 0.000 0.453 31 R N -0.015 120.421 120.500 -0.106 0.000 2.083 31 R HA -0.178 4.163 4.340 0.003 0.000 0.237 31 R C 2.574 178.825 176.300 -0.083 0.000 1.137 31 R CA 1.941 57.985 56.100 -0.093 0.000 0.951 31 R CB -0.377 29.869 30.300 -0.090 0.000 0.851 31 R HN 0.338 nan 8.270 nan 0.000 0.434 32 M N -0.035 119.483 119.600 -0.136 0.000 2.080 32 M HA -0.198 4.284 4.480 0.003 0.000 0.260 32 M C 1.577 177.878 176.300 0.001 0.000 1.068 32 M CA 1.820 57.093 55.300 -0.045 0.000 1.109 32 M CB -0.092 32.343 32.600 -0.274 0.000 1.342 32 M HN 0.033 nan 8.290 nan 0.000 0.405 33 F N 0.677 120.652 119.950 0.042 0.000 2.126 33 F HA -0.203 4.328 4.527 0.006 0.000 0.299 33 F C 2.148 177.949 175.800 0.002 0.000 1.096 33 F CA 1.296 59.307 58.000 0.018 0.000 1.255 33 F CB -1.116 37.867 39.000 -0.028 0.000 0.997 33 F HN 0.168 nan 8.300 nan 0.000 0.479 34 L N -1.544 119.764 121.223 0.141 0.000 2.095 34 L HA -0.137 4.204 4.340 0.003 0.000 0.204 34 L C 2.391 179.206 176.870 -0.092 0.000 1.080 34 L CA 1.214 56.066 54.840 0.020 0.000 0.759 34 L CB -0.767 41.275 42.059 -0.028 0.000 0.914 34 L HN 0.014 nan 8.230 nan 0.000 0.439 35 S N -1.003 114.562 115.700 -0.224 0.000 2.414 35 S HA 0.060 4.532 4.470 0.003 0.000 0.227 35 S C 0.462 174.612 174.600 -0.750 0.000 1.022 35 S CA 0.746 58.600 58.200 -0.576 0.000 0.958 35 S CB 0.063 62.742 63.200 -0.869 0.000 0.797 35 S HN 0.191 nan 8.310 nan 0.000 0.493 36 F N 1.147 121.144 119.950 0.078 0.000 2.660 36 F HA 0.358 4.882 4.527 -0.004 0.000 0.352 36 F C -2.183 173.700 175.800 0.140 0.000 1.257 36 F CA -2.074 55.982 58.000 0.092 0.000 1.200 36 F CB 1.509 40.557 39.000 0.080 0.000 1.473 36 F HN -0.023 nan 8.300 nan 0.000 0.561 37 P HA -0.165 nan 4.420 nan 0.000 0.221 37 P C 1.709 179.132 177.300 0.206 0.000 1.145 37 P CA 1.439 64.656 63.100 0.194 0.000 0.795 37 P CB -0.243 31.521 31.700 0.106 0.000 0.775 38 T N -3.359 111.325 114.554 0.217 0.000 2.962 38 T HA -0.131 4.221 4.350 0.003 0.000 0.270 38 T C 1.667 176.524 174.700 0.262 0.000 1.088 38 T CA 1.814 64.026 62.100 0.186 0.000 1.127 38 T CB -1.736 67.231 68.868 0.166 0.000 0.883 38 T HN 0.254 nan 8.240 nan 0.000 0.493 39 T N -0.072 114.705 114.554 0.372 0.000 3.007 39 T HA 0.058 4.410 4.350 0.003 0.000 0.270 39 T C 1.798 176.881 174.700 0.639 0.000 1.107 39 T CA 0.562 62.980 62.100 0.531 0.000 1.118 39 T CB -0.439 68.695 68.868 0.444 0.000 0.889 39 T HN 0.427 nan 8.240 nan 0.000 0.506 40 K N 1.302 121.945 120.400 0.405 0.000 2.283 40 K HA -0.061 4.260 4.320 0.003 0.000 0.202 40 K C 2.632 179.302 176.600 0.116 0.000 1.048 40 K CA 1.532 57.905 56.287 0.143 0.000 0.948 40 K CB -0.482 32.004 32.500 -0.024 0.000 0.742 40 K HN 0.697 nan 8.250 nan 0.000 0.458 41 T N -1.664 112.921 114.554 0.052 0.000 2.946 41 T HA -0.172 4.180 4.350 0.003 0.000 0.271 41 T C 1.517 176.038 174.700 -0.299 0.000 1.104 41 T CA 0.986 62.989 62.100 -0.161 0.000 1.114 41 T CB -0.325 68.378 68.868 -0.276 0.000 0.867 41 T HN 0.192 nan 8.240 nan 0.000 0.513 42 Y N -0.092 120.228 120.300 0.034 0.000 2.511 42 Y HA 0.417 4.968 4.550 0.003 0.000 0.279 42 Y C 0.483 176.104 175.900 -0.465 0.000 1.157 42 Y CA -0.687 57.281 58.100 -0.219 0.000 1.300 42 Y CB 0.156 38.412 38.460 -0.340 0.000 1.052 42 Y HN 0.252 nan 8.280 nan 0.000 0.529 43 F N 0.122 120.031 119.950 -0.068 0.000 2.623 43 F HA 0.337 4.865 4.527 0.002 0.000 0.361 43 F C -1.827 173.864 175.800 -0.182 0.000 1.469 43 F CA -2.214 55.565 58.000 -0.369 0.000 1.126 43 F CB 0.634 39.176 39.000 -0.764 0.000 1.221 43 F HN -0.130 nan 8.300 nan 0.000 0.536 44 P HA -0.190 nan 4.420 nan 0.000 0.221 44 P C 1.186 178.611 177.300 0.209 0.000 1.150 44 P CA 1.641 64.821 63.100 0.133 0.000 0.800 44 P CB -0.132 31.611 31.700 0.073 0.000 0.787 45 H N -2.623 116.512 119.070 0.108 0.000 2.539 45 H HA 0.231 4.789 4.556 0.003 0.000 0.267 45 H C 0.426 175.976 175.328 0.372 0.000 0.982 45 H CA -0.632 55.530 56.048 0.189 0.000 1.146 45 H CB -1.204 28.664 29.762 0.176 0.000 1.382 45 H HN 0.132 nan 8.280 nan 0.000 0.577 46 F N 1.681 121.482 119.950 -0.248 0.000 2.377 46 F HA 0.152 4.681 4.527 0.003 0.000 0.328 46 F C 0.538 176.273 175.800 -0.108 0.000 1.094 46 F CA -1.339 56.539 58.000 -0.202 0.000 1.093 46 F CB 1.287 40.157 39.000 -0.216 0.000 1.214 46 F HN 0.012 nan 8.300 nan 0.000 0.518 47 D N 3.178 123.587 120.400 0.015 0.000 2.336 47 D HA 0.166 4.808 4.640 0.003 0.000 0.249 47 D C -0.074 176.236 176.300 0.016 0.000 1.213 47 D CA 0.175 54.169 54.000 -0.009 0.000 0.870 47 D CB 0.563 41.333 40.800 -0.050 0.000 1.076 47 D HN 0.422 nan 8.370 nan 0.000 0.483 48 L N 2.874 124.096 121.223 -0.002 0.000 2.818 48 L HA 0.154 4.495 4.340 0.003 0.000 0.243 48 L C 0.857 177.738 176.870 0.018 0.000 1.185 48 L CA -0.439 54.377 54.840 -0.039 0.000 0.988 48 L CB -0.182 41.724 42.059 -0.255 0.000 1.292 48 L HN 0.338 nan 8.230 nan 0.000 0.519 49 S N -1.703 114.018 115.700 0.035 0.000 2.585 49 S HA 0.068 4.540 4.470 0.003 0.000 0.273 49 S C 0.133 174.809 174.600 0.125 0.000 1.339 49 S CA -0.454 57.784 58.200 0.064 0.000 1.028 49 S CB 0.706 63.929 63.200 0.040 0.000 0.906 49 S HN 0.291 nan 8.310 nan 0.000 0.528 50 H N 1.155 120.243 119.070 0.030 0.000 3.004 50 H HA 0.343 4.902 4.556 0.004 0.000 0.316 50 H C 1.573 176.918 175.328 0.028 0.000 1.014 50 H CA 0.979 57.048 56.048 0.036 0.000 1.454 50 H CB -0.288 29.492 29.762 0.030 0.000 1.472 50 H HN 1.255 nan 8.280 nan 0.000 0.571 51 G N 3.357 112.265 108.800 0.181 0.000 2.143 51 G HA2 -0.291 3.671 3.960 0.003 0.000 0.249 51 G HA3 -0.291 3.671 3.960 0.003 0.000 0.249 51 G C 0.478 175.391 174.900 0.022 0.000 0.981 51 G CA 0.533 45.636 45.100 0.005 0.000 0.665 51 G HN 0.964 nan 8.290 nan 0.000 0.528 52 S N 0.104 115.837 115.700 0.055 0.000 2.546 52 S HA 0.512 4.984 4.470 0.003 0.000 0.290 52 S C 1.847 176.446 174.600 -0.001 0.000 1.290 52 S CA 0.720 58.928 58.200 0.014 0.000 1.069 52 S CB 1.036 64.246 63.200 0.017 0.000 0.846 52 S HN 1.698 nan 8.310 nan 0.000 0.495 53 A N 4.525 127.322 122.820 -0.039 0.000 2.014 53 A HA -0.048 4.273 4.320 0.003 0.000 0.218 53 A C 2.145 179.677 177.584 -0.087 0.000 1.163 53 A CA 1.266 53.277 52.037 -0.043 0.000 0.652 53 A CB -0.537 18.434 19.000 -0.048 0.000 0.808 53 A HN 0.964 nan 8.150 nan 0.000 0.449 54 Q N -0.373 119.311 119.800 -0.194 0.000 2.084 54 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 54 Q C 2.113 177.988 176.000 -0.208 0.000 0.978 54 Q CA 1.715 57.253 55.803 -0.441 0.000 0.844 54 Q CB -0.412 27.712 28.738 -1.023 0.000 0.898 54 Q HN 0.506 nan 8.270 nan 0.000 0.426 55 V N 1.421 121.326 119.914 -0.015 0.000 2.261 55 V HA -0.282 3.839 4.120 0.003 0.000 0.246 55 V C 2.105 178.308 176.094 0.181 0.000 1.047 55 V CA 1.894 64.323 62.300 0.216 0.000 1.015 55 V CB -0.519 31.445 31.823 0.235 0.000 0.642 55 V HN 0.303 nan 8.190 nan 0.000 0.446 56 K N 0.283 120.745 120.400 0.102 0.000 2.032 56 K HA -0.164 4.158 4.320 0.003 0.000 0.209 56 K C 2.270 178.921 176.600 0.085 0.000 1.048 56 K CA 1.658 57.994 56.287 0.083 0.000 0.927 56 K CB -0.778 31.750 32.500 0.048 0.000 0.712 56 K HN 0.565 nan 8.250 nan 0.000 0.441 57 G N 0.353 109.197 108.800 0.074 0.000 2.421 57 G HA2 -0.313 3.649 3.960 0.003 0.000 0.216 57 G HA3 -0.313 3.649 3.960 0.003 0.000 0.216 57 G C 1.323 176.324 174.900 0.168 0.000 1.171 57 G CA 1.342 46.495 45.100 0.089 0.000 0.775 57 G HN 0.369 nan 8.290 nan 0.000 0.543 58 H N 0.662 119.834 119.070 0.169 0.000 2.389 58 H HA 0.033 4.590 4.556 0.002 0.000 0.299 58 H C 2.693 178.146 175.328 0.207 0.000 1.081 58 H CA 1.813 58.029 56.048 0.281 0.000 1.345 58 H CB -0.514 29.579 29.762 0.551 0.000 1.393 58 H HN 0.240 nan 8.280 nan 0.000 0.520 59 G N 0.395 109.253 108.800 0.098 0.000 2.446 59 G HA2 -0.304 3.658 3.960 0.003 0.000 0.217 59 G HA3 -0.304 3.658 3.960 0.003 0.000 0.217 59 G C 1.693 176.610 174.900 0.030 0.000 1.168 59 G CA 0.896 46.023 45.100 0.044 0.000 0.771 59 G HN 0.375 nan 8.290 nan 0.000 0.551 60 K N 0.285 120.710 120.400 0.042 0.000 2.063 60 K HA -0.061 4.261 4.320 0.003 0.000 0.208 60 K C 2.634 179.257 176.600 0.038 0.000 1.048 60 K CA 1.300 57.611 56.287 0.040 0.000 0.928 60 K CB -0.128 32.395 32.500 0.037 0.000 0.713 60 K HN 0.211 nan 8.250 nan 0.000 0.442 61 K N 0.329 120.739 120.400 0.016 0.000 2.032 61 K HA -0.146 4.175 4.320 0.003 0.000 0.209 61 K C 2.042 178.636 176.600 -0.011 0.000 1.048 61 K CA 1.509 57.806 56.287 0.016 0.000 0.927 61 K CB -0.175 32.342 32.500 0.029 0.000 0.712 61 K HN -0.030 nan 8.250 nan 0.000 0.441 62 V N 1.305 121.155 119.914 -0.106 0.000 2.358 62 V HA -0.240 3.881 4.120 0.003 0.000 0.246 62 V C 2.370 178.496 176.094 0.054 0.000 1.047 62 V CA 1.983 64.255 62.300 -0.048 0.000 1.035 62 V CB -0.693 31.068 31.823 -0.104 0.000 0.658 62 V HN 0.360 nan 8.190 nan 0.000 0.452 63 A N -0.060 122.824 122.820 0.106 0.000 1.933 63 A HA -0.251 4.070 4.320 0.003 0.000 0.218 63 A C 1.983 179.708 177.584 0.235 0.000 1.175 63 A CA 2.013 54.198 52.037 0.248 0.000 0.628 63 A CB -0.610 18.526 19.000 0.226 0.000 0.814 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N 0.129 120.614 120.400 0.142 0.000 2.117 64 D HA -0.060 4.582 4.640 0.003 0.000 0.197 64 D C 2.236 178.598 176.300 0.105 0.000 0.987 64 D CA 1.512 55.588 54.000 0.127 0.000 0.829 64 D CB -0.442 40.412 40.800 0.091 0.000 0.961 64 D HN 0.429 nan 8.370 nan 0.000 0.460 65 A N 0.699 123.564 122.820 0.075 0.000 1.877 65 A HA -0.117 4.205 4.320 0.003 0.000 0.216 65 A C 2.400 179.988 177.584 0.007 0.000 1.186 65 A CA 0.890 52.956 52.037 0.048 0.000 0.620 65 A CB -0.772 18.254 19.000 0.044 0.000 0.822 65 A HN 0.199 nan 8.150 nan 0.000 0.443 66 L N -0.788 120.410 121.223 -0.042 0.000 2.056 66 L HA -0.155 4.187 4.340 0.003 0.000 0.207 66 L C 2.791 179.483 176.870 -0.297 0.000 1.078 66 L CA 1.760 56.479 54.840 -0.202 0.000 0.749 66 L CB -0.933 40.883 42.059 -0.405 0.000 0.901 66 L HN 0.360 nan 8.230 nan 0.000 0.433 67 T N -0.575 113.922 114.554 -0.094 0.000 2.720 67 T HA -0.225 4.127 4.350 0.003 0.000 0.268 67 T C 1.662 176.386 174.700 0.039 0.000 1.037 67 T CA 1.885 64.030 62.100 0.076 0.000 1.144 67 T CB -0.344 68.748 68.868 0.372 0.000 0.864 67 T HN 0.293 nan 8.240 nan 0.000 0.444 68 N N 1.105 119.851 118.700 0.077 0.000 2.166 68 N HA -0.026 4.716 4.740 0.003 0.000 0.186 68 N C 1.815 177.421 175.510 0.161 0.000 1.019 68 N CA 1.319 54.454 53.050 0.141 0.000 0.856 68 N CB -0.340 38.230 38.487 0.138 0.000 0.993 68 N HN 0.378 nan 8.380 nan 0.000 0.426 69 A N -0.344 122.533 122.820 0.094 0.000 1.929 69 A HA 0.009 4.330 4.320 0.003 0.000 0.216 69 A C 2.336 180.013 177.584 0.155 0.000 1.176 69 A CA 1.174 53.299 52.037 0.147 0.000 0.628 69 A CB -0.660 18.408 19.000 0.114 0.000 0.816 69 A HN 0.158 nan 8.150 nan 0.000 0.444 70 V N 0.101 120.028 119.914 0.020 0.000 2.295 70 V HA -0.267 3.855 4.120 0.003 0.000 0.246 70 V C 3.054 179.087 176.094 -0.101 0.000 1.049 70 V CA 1.924 64.130 62.300 -0.157 0.000 1.024 70 V CB -1.302 30.321 31.823 -0.335 0.000 0.648 70 V HN 0.590 nan 8.190 nan 0.000 0.447 71 A N -1.250 121.501 122.820 -0.115 0.000 1.978 71 A HA -0.211 4.111 4.320 0.003 0.000 0.220 71 A C 1.643 178.879 177.584 -0.579 0.000 1.170 71 A CA 1.658 53.517 52.037 -0.296 0.000 0.636 71 A CB -0.485 18.359 19.000 -0.260 0.000 0.810 71 A HN 0.714 nan 8.150 nan 0.000 0.448 72 H N -1.463 117.622 119.070 0.024 0.000 2.528 72 H HA 0.232 4.789 4.556 0.002 0.000 0.256 72 H C 1.128 176.478 175.328 0.036 0.000 1.204 72 H CA 0.018 56.081 56.048 0.026 0.000 0.955 72 H CB 0.330 30.106 29.762 0.024 0.000 1.817 72 H HN 0.204 nan 8.280 nan 0.000 0.579 73 V N 0.513 120.463 119.914 0.061 0.000 2.688 73 V HA -0.183 3.939 4.120 0.003 0.000 0.256 73 V C 1.178 177.323 176.094 0.086 0.000 1.084 73 V CA 1.945 64.298 62.300 0.087 0.000 1.103 73 V CB 0.093 31.925 31.823 0.015 0.000 0.688 73 V HN 0.439 nan 8.190 nan 0.000 0.480 74 D N -0.674 119.770 120.400 0.073 0.000 2.339 74 D HA 0.064 4.705 4.640 0.003 0.000 0.217 74 D C 0.361 176.701 176.300 0.068 0.000 1.050 74 D CA 0.493 54.529 54.000 0.061 0.000 0.856 74 D CB 0.496 41.323 40.800 0.045 0.000 0.922 74 D HN 0.520 nan 8.370 nan 0.000 0.518 75 D N -0.135 120.322 120.400 0.096 0.000 3.007 75 D HA 0.137 4.779 4.640 0.003 0.000 0.363 75 D C 1.372 177.704 176.300 0.054 0.000 1.474 75 D CA -0.080 53.959 54.000 0.065 0.000 0.767 75 D CB 0.106 40.950 40.800 0.074 0.000 1.227 75 D HN -0.176 nan 8.370 nan 0.000 0.471 76 M N -0.051 119.582 119.600 0.056 0.000 2.213 76 M HA 0.013 4.494 4.480 0.003 0.000 0.263 76 M C -0.882 175.412 176.300 -0.012 0.000 1.062 76 M CA 1.377 56.698 55.300 0.035 0.000 1.105 76 M CB -0.971 31.643 32.600 0.024 0.000 1.385 76 M HN 0.086 nan 8.290 nan 0.000 0.417 77 P HA -0.137 nan 4.420 nan 0.000 0.216 77 P C 0.469 177.751 177.300 -0.030 0.000 1.153 77 P CA 1.508 64.588 63.100 -0.032 0.000 0.858 77 P CB -0.170 31.514 31.700 -0.027 0.000 0.789 78 N N -0.873 117.810 118.700 -0.027 0.000 2.173 78 N HA -0.028 4.714 4.740 0.003 0.000 0.184 78 N C 1.838 177.310 175.510 -0.064 0.000 1.025 78 N CA 0.911 53.937 53.050 -0.040 0.000 0.852 78 N CB -0.678 37.785 38.487 -0.041 0.000 0.998 78 N HN -0.034 nan 8.380 nan 0.000 0.427 79 A N 0.897 123.667 122.820 -0.084 0.000 1.958 79 A HA -0.124 4.197 4.320 0.003 0.000 0.221 79 A C 1.775 179.327 177.584 -0.054 0.000 1.178 79 A CA 1.326 53.288 52.037 -0.126 0.000 0.642 79 A CB -0.627 18.337 19.000 -0.060 0.000 0.816 79 A HN 0.258 nan 8.150 nan 0.000 0.453 80 L N 0.298 121.503 121.223 -0.031 0.000 2.667 80 L HA 0.023 4.365 4.340 0.003 0.000 0.232 80 L C 2.383 179.247 176.870 -0.010 0.000 1.138 80 L CA 0.620 55.450 54.840 -0.017 0.000 0.921 80 L CB -0.036 41.999 42.059 -0.040 0.000 1.180 80 L HN 0.574 nan 8.230 nan 0.000 0.487 81 S N 0.593 116.284 115.700 -0.015 0.000 2.387 81 S HA -0.253 4.219 4.470 0.003 0.000 0.230 81 S C 2.148 176.758 174.600 0.016 0.000 1.035 81 S CA 1.155 59.352 58.200 -0.005 0.000 1.014 81 S CB -0.215 62.981 63.200 -0.007 0.000 0.836 81 S HN 0.390 nan 8.310 nan 0.000 0.466 82 A N 1.498 124.332 122.820 0.023 0.000 1.902 82 A HA 0.125 4.447 4.320 0.003 0.000 0.217 82 A C 2.238 179.864 177.584 0.070 0.000 1.181 82 A CA 1.506 53.567 52.037 0.041 0.000 0.623 82 A CB -0.843 18.180 19.000 0.039 0.000 0.818 82 A HN 0.507 nan 8.150 nan 0.000 0.443 83 L N 0.294 121.572 121.223 0.092 0.000 2.156 83 L HA -0.071 4.271 4.340 0.003 0.000 0.208 83 L C 2.602 179.602 176.870 0.217 0.000 1.095 83 L CA 2.170 57.126 54.840 0.194 0.000 0.770 83 L CB -0.424 41.736 42.059 0.168 0.000 0.914 83 L HN 0.376 nan 8.230 nan 0.000 0.439 84 S N -0.621 115.130 115.700 0.086 0.000 2.368 84 S HA -0.174 4.298 4.470 0.003 0.000 0.225 84 S C 1.573 176.174 174.600 0.001 0.000 1.030 84 S CA 1.278 59.507 58.200 0.048 0.000 0.999 84 S CB -0.515 62.674 63.200 -0.018 0.000 0.844 84 S HN 0.476 nan 8.310 nan 0.000 0.459 85 D N 1.560 121.949 120.400 -0.019 0.000 2.092 85 D HA -0.069 4.573 4.640 0.003 0.000 0.193 85 D C 1.962 178.197 176.300 -0.109 0.000 0.994 85 D CA 0.699 54.645 54.000 -0.091 0.000 0.828 85 D CB -0.609 40.223 40.800 0.052 0.000 0.963 85 D HN 0.217 nan 8.370 nan 0.000 0.450 86 L N 0.789 122.013 121.223 0.001 0.000 1.971 86 L HA -0.238 4.103 4.340 0.003 0.000 0.215 86 L C 2.155 178.943 176.870 -0.136 0.000 1.072 86 L CA 2.035 56.849 54.840 -0.044 0.000 0.758 86 L CB -0.810 41.235 42.059 -0.024 0.000 0.889 86 L HN 0.070 nan 8.230 nan 0.000 0.433 87 H N -0.818 118.250 119.070 -0.004 0.000 2.357 87 H HA 0.021 4.580 4.556 0.004 0.000 0.301 87 H C 2.143 177.340 175.328 -0.218 0.000 1.082 87 H CA 1.459 57.540 56.048 0.056 0.000 1.342 87 H CB -0.437 29.508 29.762 0.304 0.000 1.389 87 H HN 0.526 nan 8.280 nan 0.000 0.511 88 A N 0.508 123.138 122.820 -0.316 0.000 1.883 88 A HA -0.216 4.106 4.320 0.003 0.000 0.217 88 A C 1.548 178.750 177.584 -0.638 0.000 1.186 88 A CA 2.049 53.571 52.037 -0.858 0.000 0.624 88 A CB -0.323 18.182 19.000 -0.824 0.000 0.822 88 A HN 0.461 nan 8.150 nan 0.000 0.444 89 H N -1.577 117.368 119.070 -0.208 0.000 2.604 89 H HA 0.214 4.772 4.556 0.004 0.000 0.273 89 H C 1.557 176.811 175.328 -0.124 0.000 0.971 89 H CA 1.039 56.998 56.048 -0.147 0.000 1.249 89 H CB 0.247 29.957 29.762 -0.086 0.000 1.449 89 H HN 0.364 nan 8.280 nan 0.000 0.512 90 K N 0.377 120.766 120.400 -0.018 0.000 2.267 90 K HA 0.218 4.540 4.320 0.003 0.000 0.213 90 K C 2.292 178.842 176.600 -0.084 0.000 1.060 90 K CA 0.030 56.289 56.287 -0.046 0.000 0.935 90 K CB -0.241 32.226 32.500 -0.055 0.000 1.096 90 K HN 0.092 nan 8.250 nan 0.000 0.468 91 L N 0.811 121.955 121.223 -0.133 0.000 2.017 91 L HA 0.001 4.343 4.340 0.003 0.000 0.208 91 L C 0.579 177.431 176.870 -0.030 0.000 1.073 91 L CA 0.761 55.528 54.840 -0.121 0.000 0.745 91 L CB -0.459 41.455 42.059 -0.241 0.000 0.894 91 L HN 0.282 nan 8.230 nan 0.000 0.432 92 R N -0.473 119.983 120.500 -0.073 0.000 3.422 92 R HA -0.136 4.206 4.340 0.003 0.000 0.267 92 R C -0.595 175.816 176.300 0.185 0.000 1.074 92 R CA -0.175 55.893 56.100 -0.055 0.000 0.718 92 R CB -1.965 28.309 30.300 -0.042 0.000 1.157 92 R HN 0.109 nan 8.270 nan 0.000 0.440 93 V N 1.329 121.362 119.914 0.198 0.000 2.529 93 V HA -0.033 4.089 4.120 0.003 0.000 0.292 93 V C 1.222 177.490 176.094 0.291 0.000 1.028 93 V CA 0.117 62.368 62.300 -0.081 0.000 1.074 93 V CB 1.000 32.589 31.823 -0.390 0.000 0.958 93 V HN 0.202 nan 8.190 nan 0.000 0.481 94 D N 6.511 127.058 120.400 0.245 0.000 2.455 94 D HA 0.039 4.681 4.640 0.003 0.000 0.241 94 D C -1.562 174.870 176.300 0.219 0.000 1.138 94 D CA -1.238 52.933 54.000 0.284 0.000 0.877 94 D CB 1.878 42.836 40.800 0.263 0.000 1.187 94 D HN 0.257 nan 8.370 nan 0.000 0.451 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 1.494 178.893 177.300 0.166 0.000 1.148 95 P CA 1.228 64.382 63.100 0.090 0.000 0.834 95 P CB 0.099 31.702 31.700 -0.162 0.000 0.783 96 V N -2.826 117.138 119.914 0.084 0.000 2.568 96 V HA -0.266 3.856 4.120 0.003 0.000 0.253 96 V C 1.571 177.671 176.094 0.010 0.000 1.072 96 V CA 2.144 64.464 62.300 0.034 0.000 1.084 96 V CB -1.932 29.901 31.823 0.017 0.000 0.676 96 V HN 0.062 nan 8.190 nan 0.000 0.469 97 N N 0.441 119.142 118.700 0.001 0.000 2.381 97 N HA 0.010 4.752 4.740 0.003 0.000 0.182 97 N C 1.438 176.801 175.510 -0.245 0.000 1.025 97 N CA 1.542 54.502 53.050 -0.149 0.000 0.888 97 N CB -0.452 37.868 38.487 -0.278 0.000 0.965 97 N HN 0.566 nan 8.380 nan 0.000 0.438 98 F N 1.253 121.123 119.950 -0.133 0.000 2.134 98 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 98 F C 2.079 177.805 175.800 -0.124 0.000 1.097 98 F CA 1.030 58.948 58.000 -0.137 0.000 1.264 98 F CB -0.093 38.801 39.000 -0.177 0.000 1.001 98 F HN -0.084 nan 8.300 nan 0.000 0.479 99 K N 0.389 120.811 120.400 0.037 0.000 2.103 99 K HA -0.148 4.173 4.320 0.003 0.000 0.207 99 K C 1.907 178.446 176.600 -0.101 0.000 1.048 99 K CA 1.307 57.575 56.287 -0.031 0.000 0.930 99 K CB -0.399 32.060 32.500 -0.070 0.000 0.716 99 K HN 0.271 nan 8.250 nan 0.000 0.444 100 L N 0.124 121.215 121.223 -0.221 0.000 2.072 100 L HA -0.118 4.223 4.340 0.003 0.000 0.205 100 L C 2.292 179.084 176.870 -0.131 0.000 1.079 100 L CA 0.477 55.072 54.840 -0.408 0.000 0.752 100 L CB -0.414 41.259 42.059 -0.643 0.000 0.906 100 L HN 0.150 nan 8.230 nan 0.000 0.436 101 L N -0.673 120.481 121.223 -0.114 0.000 2.109 101 L HA -0.070 4.272 4.340 0.003 0.000 0.207 101 L C 2.562 179.430 176.870 -0.004 0.000 1.086 101 L CA 1.512 56.311 54.840 -0.067 0.000 0.760 101 L CB -0.477 41.509 42.059 -0.123 0.000 0.910 101 L HN 0.044 nan 8.230 nan 0.000 0.437 102 S N -0.781 114.928 115.700 0.015 0.000 2.368 102 S HA -0.341 4.131 4.470 0.003 0.000 0.226 102 S C 1.970 176.628 174.600 0.095 0.000 1.044 102 S CA 1.807 60.040 58.200 0.056 0.000 1.062 102 S CB -0.704 62.530 63.200 0.057 0.000 0.931 102 S HN 0.792 nan 8.310 nan 0.000 0.440 103 H N 0.423 119.505 119.070 0.020 0.000 2.319 103 H HA -0.068 4.487 4.556 -0.002 0.000 0.299 103 H C 2.146 177.515 175.328 0.069 0.000 1.092 103 H CA 1.825 57.908 56.048 0.060 0.000 1.302 103 H CB -0.791 29.008 29.762 0.062 0.000 1.373 103 H HN 0.393 nan 8.280 nan 0.000 0.497 104 C N 0.060 119.330 119.300 -0.051 0.000 2.432 104 C HA -0.001 4.461 4.460 0.003 0.000 0.280 104 C C 2.954 177.880 174.990 -0.107 0.000 1.353 104 C CA 0.608 59.557 59.018 -0.114 0.000 1.766 104 C CB -1.093 26.646 27.740 -0.001 0.000 1.924 104 C HN 0.554 nan 8.230 nan 0.000 0.509 105 L N -0.309 120.895 121.223 -0.032 0.000 2.056 105 L HA -0.123 4.219 4.340 0.003 0.000 0.207 105 L C 2.506 179.371 176.870 -0.008 0.000 1.078 105 L CA 0.918 55.773 54.840 0.025 0.000 0.749 105 L CB -0.520 41.598 42.059 0.097 0.000 0.901 105 L HN 0.255 nan 8.230 nan 0.000 0.433 106 L N -0.747 120.463 121.223 -0.022 0.000 2.046 106 L HA -0.182 4.160 4.340 0.003 0.000 0.208 106 L C 2.374 179.059 176.870 -0.307 0.000 1.077 106 L CA 1.510 56.321 54.840 -0.049 0.000 0.747 106 L CB -0.439 41.672 42.059 0.086 0.000 0.896 106 L HN -0.048 nan 8.230 nan 0.000 0.432 107 V N -1.189 118.523 119.914 -0.336 0.000 2.343 107 V HA -0.301 3.821 4.120 0.003 0.000 0.247 107 V C 2.412 178.290 176.094 -0.360 0.000 1.051 107 V CA 2.145 64.215 62.300 -0.384 0.000 1.036 107 V CB -0.872 30.727 31.823 -0.375 0.000 0.654 107 V HN 0.499 nan 8.190 nan 0.000 0.451 108 T N 0.568 114.968 114.554 -0.256 0.000 2.708 108 T HA -0.146 4.205 4.350 0.003 0.000 0.266 108 T C 1.869 176.403 174.700 -0.276 0.000 1.037 108 T CA 1.632 63.613 62.100 -0.200 0.000 1.146 108 T CB -0.297 68.513 68.868 -0.097 0.000 0.865 108 T HN 0.308 nan 8.240 nan 0.000 0.435 109 L N 0.741 121.781 121.223 -0.304 0.000 2.056 109 L HA -0.035 4.307 4.340 0.003 0.000 0.207 109 L C 3.112 179.648 176.870 -0.555 0.000 1.078 109 L CA 1.123 55.771 54.840 -0.320 0.000 0.749 109 L CB -0.787 41.213 42.059 -0.098 0.000 0.901 109 L HN 0.227 nan 8.230 nan 0.000 0.433 110 A N 0.395 122.600 122.820 -1.024 0.000 1.892 110 A HA -0.255 4.067 4.320 0.003 0.000 0.218 110 A C 2.507 179.747 177.584 -0.574 0.000 1.188 110 A CA 2.087 53.366 52.037 -1.265 0.000 0.631 110 A CB -0.821 17.355 19.000 -1.373 0.000 0.822 110 A HN 0.418 nan 8.150 nan 0.000 0.447 111 A N -2.092 120.428 122.820 -0.500 0.000 2.015 111 A HA -0.128 4.194 4.320 0.003 0.000 0.219 111 A C 1.946 179.186 177.584 -0.573 0.000 1.163 111 A CA 1.525 53.273 52.037 -0.482 0.000 0.646 111 A CB -0.612 18.079 19.000 -0.515 0.000 0.806 111 A HN 0.716 nan 8.150 nan 0.000 0.448 112 H N -1.956 116.870 119.070 -0.406 0.000 2.729 112 H HA 0.330 4.887 4.556 0.002 0.000 0.263 112 H C 0.051 175.245 175.328 -0.223 0.000 0.961 112 H CA 0.259 56.081 56.048 -0.377 0.000 1.217 112 H CB 0.495 29.797 29.762 -0.768 0.000 1.447 112 H HN 0.288 nan 8.280 nan 0.000 0.496 113 L N 3.171 124.346 121.223 -0.079 0.000 2.839 113 L HA 0.182 4.524 4.340 0.003 0.000 0.259 113 L C -1.653 175.248 176.870 0.052 0.000 1.369 113 L CA -1.155 53.690 54.840 0.009 0.000 0.845 113 L CB 1.224 43.322 42.059 0.065 0.000 1.181 113 L HN -0.029 nan 8.230 nan 0.000 0.529 114 P HA -0.213 nan 4.420 nan 0.000 0.215 114 P C 1.439 178.787 177.300 0.080 0.000 1.157 114 P CA 1.574 64.697 63.100 0.039 0.000 0.868 114 P CB 0.509 32.200 31.700 -0.015 0.000 0.788 115 A N 0.021 122.873 122.820 0.053 0.000 1.969 115 A HA -0.161 4.160 4.320 0.003 0.000 0.218 115 A C 2.065 179.690 177.584 0.068 0.000 1.169 115 A CA 1.651 53.718 52.037 0.051 0.000 0.635 115 A CB -1.035 17.983 19.000 0.030 0.000 0.810 115 A HN 0.121 nan 8.150 nan 0.000 0.445 116 E N -1.445 118.811 120.200 0.093 0.000 2.299 116 E HA 0.091 4.443 4.350 0.003 0.000 0.193 116 E C 0.262 176.951 176.600 0.148 0.000 0.998 116 E CA 0.035 56.498 56.400 0.104 0.000 0.851 116 E CB -0.158 29.610 29.700 0.113 0.000 0.795 116 E HN 0.530 nan 8.360 nan 0.000 0.492 117 F N 2.534 122.488 119.950 0.007 0.000 2.666 117 F HA 0.102 4.626 4.527 -0.005 0.000 0.362 117 F C 0.415 176.238 175.800 0.038 0.000 1.190 117 F CA -0.419 57.589 58.000 0.012 0.000 1.328 117 F CB -0.659 38.322 39.000 -0.032 0.000 1.682 117 F HN -0.192 nan 8.300 nan 0.000 0.623 118 T N 0.603 115.085 114.554 -0.121 0.000 2.816 118 T HA 0.277 4.629 4.350 0.003 0.000 0.282 118 T C -1.571 173.002 174.700 -0.212 0.000 0.993 118 T CA -1.576 60.457 62.100 -0.112 0.000 0.994 118 T CB 1.216 70.052 68.868 -0.053 0.000 1.025 118 T HN 0.077 nan 8.240 nan 0.000 0.529 119 P HA -0.081 nan 4.420 nan 0.000 0.214 119 P C 1.729 178.946 177.300 -0.140 0.000 1.163 119 P CA 1.814 64.843 63.100 -0.120 0.000 0.889 119 P CB -0.378 31.278 31.700 -0.073 0.000 0.790 120 A N -0.901 121.859 122.820 -0.100 0.000 1.933 120 A HA -0.153 4.169 4.320 0.003 0.000 0.218 120 A C 2.360 179.897 177.584 -0.079 0.000 1.175 120 A CA 1.754 53.745 52.037 -0.078 0.000 0.628 120 A CB -1.665 17.304 19.000 -0.051 0.000 0.814 120 A HN 0.039 nan 8.150 nan 0.000 0.444 121 V N -0.630 119.222 119.914 -0.104 0.000 2.358 121 V HA -0.270 3.852 4.120 0.003 0.000 0.246 121 V C 2.407 178.435 176.094 -0.111 0.000 1.047 121 V CA 2.204 64.453 62.300 -0.085 0.000 1.035 121 V CB -0.962 30.822 31.823 -0.066 0.000 0.658 121 V HN 0.869 nan 8.190 nan 0.000 0.452 122 H N 0.195 118.966 119.070 -0.498 0.000 2.319 122 H HA -0.207 4.361 4.556 0.021 0.000 0.299 122 H C 2.251 177.487 175.328 -0.154 0.000 1.092 122 H CA 1.531 57.241 56.048 -0.563 0.000 1.302 122 H CB 0.066 29.336 29.762 -0.821 0.000 1.373 122 H HN 0.416 nan 8.280 nan 0.000 0.497 123 A N 0.255 123.027 122.820 -0.080 0.000 1.865 123 A HA -0.210 4.112 4.320 0.003 0.000 0.217 123 A C 2.624 180.221 177.584 0.022 0.000 1.191 123 A CA 2.008 53.997 52.037 -0.080 0.000 0.623 123 A CB -0.965 17.974 19.000 -0.103 0.000 0.826 123 A HN 0.519 nan 8.150 nan 0.000 0.444 124 S N -0.233 115.485 115.700 0.030 0.000 2.356 124 S HA -0.098 4.374 4.470 0.003 0.000 0.223 124 S C 1.874 176.558 174.600 0.141 0.000 1.032 124 S CA 1.437 59.674 58.200 0.063 0.000 1.005 124 S CB -0.504 62.714 63.200 0.030 0.000 0.867 124 S HN 0.485 nan 8.310 nan 0.000 0.449 125 L N 1.087 122.415 121.223 0.176 0.000 2.042 125 L HA -0.205 4.137 4.340 0.003 0.000 0.210 125 L C 2.421 179.475 176.870 0.308 0.000 1.076 125 L CA 1.640 56.650 54.840 0.283 0.000 0.749 125 L CB -0.590 41.666 42.059 0.329 0.000 0.893 125 L HN 0.295 nan 8.230 nan 0.000 0.432 126 D N -0.023 120.533 120.400 0.262 0.000 2.117 126 D HA -0.183 4.458 4.640 0.003 0.000 0.197 126 D C 2.175 178.558 176.300 0.139 0.000 0.987 126 D CA 1.324 55.450 54.000 0.211 0.000 0.829 126 D CB 0.163 41.091 40.800 0.214 0.000 0.961 126 D HN 0.098 nan 8.370 nan 0.000 0.460 127 K N -0.853 119.622 120.400 0.125 0.000 2.057 127 K HA -0.129 4.192 4.320 0.003 0.000 0.207 127 K C 2.033 178.697 176.600 0.107 0.000 1.049 127 K CA 0.905 57.243 56.287 0.086 0.000 0.931 127 K CB -0.332 32.213 32.500 0.074 0.000 0.714 127 K HN 0.168 nan 8.250 nan 0.000 0.440 128 F N 1.904 121.861 119.950 0.011 0.000 2.069 128 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 128 F C 1.709 177.495 175.800 -0.023 0.000 1.113 128 F CA 1.447 59.440 58.000 -0.011 0.000 1.214 128 F CB -0.362 38.634 39.000 -0.006 0.000 0.978 128 F HN -0.110 nan 8.300 nan 0.000 0.474 129 L N -0.177 120.969 121.223 -0.128 0.000 2.093 129 L HA -0.153 4.188 4.340 0.003 0.000 0.208 129 L C 2.766 179.517 176.870 -0.198 0.000 1.085 129 L CA 1.047 55.738 54.840 -0.249 0.000 0.755 129 L CB -1.205 40.844 42.059 -0.016 0.000 0.904 129 L HN 0.257 nan 8.230 nan 0.000 0.435 130 A N -0.730 122.030 122.820 -0.100 0.000 1.933 130 A HA -0.185 4.136 4.320 0.003 0.000 0.218 130 A C 2.529 180.019 177.584 -0.157 0.000 1.175 130 A CA 2.041 54.021 52.037 -0.095 0.000 0.628 130 A CB -0.533 18.439 19.000 -0.047 0.000 0.814 130 A HN 0.342 nan 8.150 nan 0.000 0.444 131 S N -0.552 115.038 115.700 -0.182 0.000 2.355 131 S HA -0.120 4.352 4.470 0.003 0.000 0.222 131 S C 1.939 176.377 174.600 -0.271 0.000 1.031 131 S CA 1.396 59.482 58.200 -0.190 0.000 0.993 131 S CB -0.433 62.683 63.200 -0.140 0.000 0.859 131 S HN 0.345 nan 8.310 nan 0.000 0.453 132 V N 1.595 121.259 119.914 -0.415 0.000 2.287 132 V HA -0.179 3.943 4.120 0.003 0.000 0.248 132 V C 2.434 178.342 176.094 -0.310 0.000 1.053 132 V CA 1.988 64.046 62.300 -0.403 0.000 1.027 132 V CB -0.942 30.557 31.823 -0.540 0.000 0.646 132 V HN 0.421 nan 8.190 nan 0.000 0.447 133 S N -0.486 115.047 115.700 -0.278 0.000 2.370 133 S HA -0.218 4.254 4.470 0.003 0.000 0.226 133 S C 2.076 176.387 174.600 -0.482 0.000 1.033 133 S CA 1.990 59.984 58.200 -0.343 0.000 1.011 133 S CB -0.443 62.652 63.200 -0.174 0.000 0.852 133 S HN 0.692 nan 8.310 nan 0.000 0.457 134 T N 2.099 116.452 114.554 -0.334 0.000 2.708 134 T HA -0.067 4.285 4.350 0.003 0.000 0.266 134 T C 1.957 176.483 174.700 -0.290 0.000 1.037 134 T CA 1.287 63.211 62.100 -0.294 0.000 1.146 134 T CB -0.455 68.297 68.868 -0.193 0.000 0.865 134 T HN 0.184 nan 8.240 nan 0.000 0.435 135 V N 1.612 121.375 119.914 -0.251 0.000 2.287 135 V HA -0.139 3.983 4.120 0.003 0.000 0.248 135 V C 2.468 178.423 176.094 -0.231 0.000 1.053 135 V CA 1.575 63.757 62.300 -0.197 0.000 1.027 135 V CB -0.662 31.067 31.823 -0.157 0.000 0.646 135 V HN 0.454 nan 8.190 nan 0.000 0.447 136 L N 0.487 121.506 121.223 -0.340 0.000 2.275 136 L HA -0.091 4.250 4.340 0.003 0.000 0.215 136 L C 2.258 178.894 176.870 -0.390 0.000 1.119 136 L CA 1.818 56.440 54.840 -0.363 0.000 0.790 136 L CB -0.655 41.113 42.059 -0.486 0.000 0.919 136 L HN 0.610 nan 8.230 nan 0.000 0.443 137 T N -5.439 108.753 114.554 -0.603 0.000 3.092 137 T HA 0.039 4.391 4.350 0.003 0.000 0.258 137 T C 1.730 176.237 174.700 -0.322 0.000 1.031 137 T CA 0.365 62.009 62.100 -0.761 0.000 0.925 137 T CB 0.155 68.333 68.868 -1.149 0.000 1.036 137 T HN 0.280 nan 8.240 nan 0.000 0.544 138 S N 1.941 117.532 115.700 -0.181 0.000 2.419 138 S HA 0.007 4.478 4.470 0.003 0.000 0.233 138 S C 1.562 176.166 174.600 0.007 0.000 1.016 138 S CA 0.434 58.578 58.200 -0.093 0.000 0.974 138 S CB -0.444 62.701 63.200 -0.091 0.000 0.786 138 S HN 0.560 nan 8.310 nan 0.000 0.492 139 K N -0.334 120.107 120.400 0.068 0.000 2.437 139 K HA 0.325 4.647 4.320 0.003 0.000 0.205 139 K C 0.509 177.175 176.600 0.109 0.000 1.026 139 K CA -0.230 56.095 56.287 0.062 0.000 1.153 139 K CB -0.032 32.445 32.500 -0.039 0.000 0.863 139 K HN 0.421 nan 8.250 nan 0.000 0.502 140 Y N 1.701 121.959 120.300 -0.071 0.000 2.274 140 Y HA -0.210 4.344 4.550 0.006 0.000 0.290 140 Y C 1.149 177.067 175.900 0.031 0.000 1.145 140 Y CA 0.709 58.792 58.100 -0.029 0.000 1.203 140 Y CB 0.305 38.742 38.460 -0.038 0.000 0.984 140 Y HN 0.125 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.603 120.500 0.171 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.165 56.100 0.109 0.000 0.921 141 R CB 0.000 30.358 30.300 0.097 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535