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 3ic2_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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 L N 3.414 124.649 121.223 0.020 0.000 2.371 2 L HA 0.657 4.998 4.340 0.001 0.000 0.272 2 L C 1.026 177.908 176.870 0.020 0.000 1.124 2 L CA 0.060 54.921 54.840 0.034 0.000 0.816 2 L CB 1.586 43.685 42.059 0.066 0.000 1.129 2 L HN 0.880 nan 8.230 nan 0.000 0.448 3 S N 1.677 117.387 115.700 0.016 0.000 2.669 3 S HA 0.380 4.851 4.470 0.001 0.000 0.270 3 S C -1.980 172.625 174.600 0.008 0.000 1.225 3 S CA -1.219 56.986 58.200 0.008 0.000 0.991 3 S CB 1.371 64.573 63.200 0.004 0.000 0.987 3 S HN 0.389 nan 8.310 nan 0.000 0.552 4 P HA 0.012 nan 4.420 nan 0.000 0.218 4 P C 1.411 178.710 177.300 -0.001 0.000 1.148 4 P CA 1.685 64.786 63.100 0.001 0.000 0.822 4 P CB -0.190 31.510 31.700 -0.000 0.000 0.784 5 A N -0.281 122.539 122.820 -0.001 0.000 1.930 5 A HA -0.181 4.139 4.320 0.001 0.000 0.217 5 A C 1.969 179.551 177.584 -0.003 0.000 1.175 5 A CA 1.659 53.694 52.037 -0.003 0.000 0.627 5 A CB -1.181 17.817 19.000 -0.004 0.000 0.815 5 A HN 0.087 nan 8.150 nan 0.000 0.443 6 D N 0.199 120.601 120.400 0.003 0.000 2.117 6 D HA -0.135 4.505 4.640 0.001 0.000 0.197 6 D C 1.841 178.137 176.300 -0.008 0.000 0.987 6 D CA 1.437 55.443 54.000 0.010 0.000 0.829 6 D CB -0.251 40.568 40.800 0.032 0.000 0.961 6 D HN 0.509 nan 8.370 nan 0.000 0.460 7 K N 0.190 120.585 120.400 -0.009 0.000 2.097 7 K HA -0.056 4.265 4.320 0.001 0.000 0.206 7 K C 2.203 178.777 176.600 -0.043 0.000 1.049 7 K CA 1.022 57.288 56.287 -0.035 0.000 0.933 7 K CB -0.137 32.355 32.500 -0.015 0.000 0.717 7 K HN 0.020 nan 8.250 nan 0.000 0.442 8 T N 1.483 116.023 114.554 -0.022 0.000 2.737 8 T HA -0.085 4.266 4.350 0.001 0.000 0.265 8 T C 1.592 176.283 174.700 -0.015 0.000 1.038 8 T CA 1.297 63.387 62.100 -0.016 0.000 1.144 8 T CB -0.220 68.643 68.868 -0.008 0.000 0.866 8 T HN 0.197 nan 8.240 nan 0.000 0.434 9 N N 0.949 119.641 118.700 -0.013 0.000 2.120 9 N HA -0.052 4.688 4.740 0.001 0.000 0.188 9 N C 1.999 177.505 175.510 -0.006 0.000 1.024 9 N CA 0.762 53.810 53.050 -0.004 0.000 0.852 9 N CB -0.749 37.738 38.487 -0.001 0.000 1.003 9 N HN 0.197 nan 8.380 nan 0.000 0.424 10 V N 1.866 121.747 119.914 -0.054 0.000 2.307 10 V HA -0.173 3.947 4.120 0.001 0.000 0.245 10 V C 2.200 178.240 176.094 -0.088 0.000 1.045 10 V CA 1.451 63.672 62.300 -0.131 0.000 1.024 10 V CB -0.344 31.250 31.823 -0.382 0.000 0.651 10 V HN 0.304 nan 8.190 nan 0.000 0.449 11 K N 0.154 120.505 120.400 -0.083 0.000 2.097 11 K HA -0.097 4.223 4.320 0.001 0.000 0.206 11 K C 2.281 178.905 176.600 0.039 0.000 1.049 11 K CA 1.396 57.672 56.287 -0.019 0.000 0.933 11 K CB -0.338 32.143 32.500 -0.032 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.666 124.501 122.820 0.026 0.000 1.855 12 A HA -0.060 4.261 4.320 0.001 0.000 0.215 12 A C 2.416 180.035 177.584 0.060 0.000 1.191 12 A CA 1.721 53.778 52.037 0.034 0.000 0.613 12 A CB -0.691 18.323 19.000 0.023 0.000 0.829 12 A HN 0.300 nan 8.150 nan 0.000 0.442 13 A N -1.697 121.176 122.820 0.088 0.000 1.902 13 A HA -0.184 4.137 4.320 0.001 0.000 0.217 13 A C 2.146 179.833 177.584 0.171 0.000 1.181 13 A CA 1.329 53.446 52.037 0.132 0.000 0.623 13 A CB -0.863 18.236 19.000 0.166 0.000 0.818 13 A HN 0.837 nan 8.150 nan 0.000 0.443 14 W N 0.662 121.953 121.300 -0.015 0.000 2.436 14 W HA -0.080 4.581 4.660 0.001 0.000 0.284 14 W C 1.995 178.512 176.519 -0.002 0.000 1.225 14 W CA 1.078 58.417 57.345 -0.010 0.000 1.271 14 W CB -0.173 29.240 29.460 -0.077 0.000 1.114 14 W HN 0.407 nan 8.180 nan 0.000 0.559 15 G N 0.770 109.582 108.800 0.020 0.000 2.470 15 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 15 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 15 G C 1.487 176.315 174.900 -0.121 0.000 1.121 15 G CA 0.554 45.617 45.100 -0.061 0.000 0.766 15 G HN 0.228 nan 8.290 nan 0.000 0.553 16 K N -0.033 120.312 120.400 -0.092 0.000 2.418 16 K HA 0.151 4.471 4.320 0.001 0.000 0.195 16 K C 2.245 178.776 176.600 -0.115 0.000 1.035 16 K CA 0.045 56.293 56.287 -0.065 0.000 1.003 16 K CB 0.302 32.805 32.500 0.006 0.000 0.793 16 K HN 0.230 nan 8.250 nan 0.000 0.494 17 V N 0.816 120.554 119.914 -0.293 0.000 2.346 17 V HA -0.092 4.028 4.120 0.001 0.000 0.244 17 V C 1.724 177.567 176.094 -0.418 0.000 1.037 17 V CA 1.534 63.578 62.300 -0.426 0.000 1.029 17 V CB -0.956 30.303 31.823 -0.941 0.000 0.663 17 V HN 0.597 nan 8.190 nan 0.000 0.454 18 G N 0.736 109.279 108.800 -0.428 0.000 2.660 18 G HA2 -0.394 3.566 3.960 0.001 0.000 0.338 18 G HA3 -0.394 3.566 3.960 0.001 0.000 0.338 18 G C 1.249 175.960 174.900 -0.314 0.000 1.336 18 G CA 1.132 46.047 45.100 -0.308 0.000 0.990 18 G HN 1.127 nan 8.290 nan 0.000 0.537 19 A N -1.454 121.184 122.820 -0.303 0.000 2.234 19 A HA -0.038 4.283 4.320 0.001 0.000 0.216 19 A C 1.899 179.260 177.584 -0.372 0.000 1.167 19 A CA 2.244 54.101 52.037 -0.300 0.000 0.698 19 A CB -0.564 18.259 19.000 -0.294 0.000 0.779 19 A HN 0.715 nan 8.150 nan 0.000 0.475 20 H N -0.820 117.966 119.070 -0.473 0.000 2.535 20 H HA 0.182 4.739 4.556 0.001 0.000 0.273 20 H C 2.428 177.326 175.328 -0.717 0.000 0.983 20 H CA 0.639 56.225 56.048 -0.769 0.000 1.238 20 H CB -0.370 28.548 29.762 -1.406 0.000 1.412 20 H HN 0.542 nan 8.280 nan 0.000 0.562 21 A N 0.956 123.548 122.820 -0.380 0.000 1.894 21 A HA -0.282 4.038 4.320 0.001 0.000 0.220 21 A C 2.820 180.375 177.584 -0.047 0.000 1.237 21 A CA 2.331 54.246 52.037 -0.203 0.000 0.660 21 A CB -1.382 17.564 19.000 -0.090 0.000 0.835 21 A HN 0.487 nan 8.150 nan 0.000 0.461 22 G N -1.158 107.617 108.800 -0.043 0.000 2.446 22 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 22 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 22 G C 1.502 176.424 174.900 0.036 0.000 1.168 22 G CA 1.265 46.373 45.100 0.014 0.000 0.771 22 G HN 0.726 nan 8.290 nan 0.000 0.551 23 E N -0.598 119.602 120.200 0.001 0.000 2.012 23 E HA -0.199 4.151 4.350 0.001 0.000 0.197 23 E C 2.310 179.015 176.600 0.175 0.000 1.007 23 E CA 1.123 57.563 56.400 0.068 0.000 0.816 23 E CB -0.256 29.473 29.700 0.048 0.000 0.762 23 E HN 0.445 nan 8.360 nan 0.000 0.451 24 Y N 0.153 120.395 120.300 -0.097 0.000 2.151 24 Y HA -0.136 4.414 4.550 0.001 0.000 0.284 24 Y C 2.506 178.406 175.900 0.001 0.000 1.166 24 Y CA 1.175 59.208 58.100 -0.112 0.000 1.163 24 Y CB -1.413 36.938 38.460 -0.180 0.000 0.974 24 Y HN 0.216 nan 8.280 nan 0.000 0.511 25 G N -0.604 108.321 108.800 0.209 0.000 2.422 25 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 25 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 25 G C 1.960 176.926 174.900 0.109 0.000 1.146 25 G CA 1.211 46.407 45.100 0.160 0.000 0.769 25 G HN 0.483 nan 8.290 nan 0.000 0.547 26 A N 0.541 123.430 122.820 0.116 0.000 1.930 26 A HA 0.005 4.326 4.320 0.001 0.000 0.217 26 A C 2.142 179.786 177.584 0.100 0.000 1.175 26 A CA 1.942 54.047 52.037 0.113 0.000 0.627 26 A CB -0.408 18.659 19.000 0.111 0.000 0.815 26 A HN 0.471 nan 8.150 nan 0.000 0.443 27 E N -0.126 120.134 120.200 0.100 0.000 2.072 27 E HA -0.106 4.244 4.350 0.001 0.000 0.191 27 E C 2.152 178.770 176.600 0.030 0.000 0.985 27 E CA 0.926 57.373 56.400 0.079 0.000 0.801 27 E CB -0.229 29.517 29.700 0.076 0.000 0.750 27 E HN 0.536 nan 8.360 nan 0.000 0.452 28 A N 1.238 124.069 122.820 0.019 0.000 1.877 28 A HA -0.170 4.150 4.320 0.001 0.000 0.216 28 A C 2.217 179.748 177.584 -0.089 0.000 1.186 28 A CA 1.208 53.231 52.037 -0.024 0.000 0.620 28 A CB -0.781 18.222 19.000 0.005 0.000 0.822 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -0.828 120.326 121.223 -0.116 0.000 2.013 29 L HA -0.261 4.080 4.340 0.001 0.000 0.212 29 L C 2.749 179.402 176.870 -0.361 0.000 1.073 29 L CA 2.088 56.717 54.840 -0.352 0.000 0.753 29 L CB -0.578 41.362 42.059 -0.197 0.000 0.890 29 L HN 0.608 nan 8.230 nan 0.000 0.432 30 E N 0.238 120.439 120.200 0.000 0.000 2.085 30 E HA -0.249 4.101 4.350 0.001 0.000 0.194 30 E C 2.364 179.009 176.600 0.075 0.000 0.994 30 E CA 1.200 57.698 56.400 0.163 0.000 0.801 30 E CB 0.084 29.891 29.700 0.179 0.000 0.743 30 E HN 0.357 nan 8.360 nan 0.000 0.453 31 R N 0.029 120.531 120.500 0.002 0.000 2.091 31 R HA -0.160 4.181 4.340 0.001 0.000 0.238 31 R C 2.568 178.863 176.300 -0.008 0.000 1.136 31 R CA 1.841 57.931 56.100 -0.016 0.000 0.959 31 R CB -0.361 29.916 30.300 -0.038 0.000 0.856 31 R HN 0.339 nan 8.270 nan 0.000 0.437 32 M N 0.072 119.650 119.600 -0.037 0.000 2.065 32 M HA -0.201 4.280 4.480 0.001 0.000 0.259 32 M C 1.499 177.854 176.300 0.091 0.000 1.069 32 M CA 1.861 57.190 55.300 0.050 0.000 1.110 32 M CB -0.130 32.362 32.600 -0.180 0.000 1.328 32 M HN 0.015 nan 8.290 nan 0.000 0.405 33 F N 0.748 120.738 119.950 0.067 0.000 2.154 33 F HA -0.214 4.314 4.527 0.001 0.000 0.301 33 F C 2.130 177.942 175.800 0.020 0.000 1.087 33 F CA 1.361 59.387 58.000 0.042 0.000 1.274 33 F CB -1.021 37.975 39.000 -0.006 0.000 1.009 33 F HN 0.196 nan 8.300 nan 0.000 0.485 34 L N -1.532 119.787 121.223 0.161 0.000 2.127 34 L HA -0.115 4.226 4.340 0.001 0.000 0.203 34 L C 2.354 179.176 176.870 -0.080 0.000 1.080 34 L CA 1.056 55.919 54.840 0.040 0.000 0.768 34 L CB -0.692 41.370 42.059 0.004 0.000 0.924 34 L HN -0.001 nan 8.230 nan 0.000 0.444 35 S N -0.546 115.022 115.700 -0.220 0.000 2.406 35 S HA 0.019 4.490 4.470 0.001 0.000 0.228 35 S C 0.216 174.301 174.600 -0.857 0.000 1.020 35 S CA 0.841 58.673 58.200 -0.613 0.000 0.965 35 S CB 0.015 62.671 63.200 -0.907 0.000 0.798 35 S HN 0.193 nan 8.310 nan 0.000 0.488 36 F N 0.333 120.332 119.950 0.082 0.000 2.809 36 F HA 0.401 4.928 4.527 0.001 0.000 0.369 36 F C -2.352 173.526 175.800 0.129 0.000 1.225 36 F CA -2.499 55.553 58.000 0.088 0.000 1.201 36 F CB 0.953 39.998 39.000 0.076 0.000 1.527 36 F HN -0.107 nan 8.300 nan 0.000 0.565 37 P HA -0.193 nan 4.420 nan 0.000 0.217 37 P C 1.781 179.212 177.300 0.218 0.000 1.151 37 P CA 1.879 65.092 63.100 0.188 0.000 0.849 37 P CB 0.169 31.936 31.700 0.112 0.000 0.787 38 T N -0.704 113.978 114.554 0.214 0.000 2.685 38 T HA -0.211 4.139 4.350 0.001 0.000 0.268 38 T C 1.709 176.564 174.700 0.260 0.000 1.034 38 T CA 2.278 64.493 62.100 0.192 0.000 1.149 38 T CB -1.405 67.568 68.868 0.174 0.000 0.860 38 T HN 0.388 nan 8.240 nan 0.000 0.449 39 T N 0.062 114.825 114.554 0.348 0.000 2.996 39 T HA -0.038 4.312 4.350 0.001 0.000 0.271 39 T C 1.623 176.699 174.700 0.626 0.000 1.126 39 T CA 0.920 63.304 62.100 0.473 0.000 1.103 39 T CB -0.328 68.759 68.868 0.365 0.000 0.870 39 T HN 0.404 nan 8.240 nan 0.000 0.528 40 K N 1.027 121.698 120.400 0.451 0.000 2.296 40 K HA -0.000 4.320 4.320 0.001 0.000 0.200 40 K C 2.645 179.392 176.600 0.244 0.000 1.048 40 K CA 1.282 57.766 56.287 0.328 0.000 0.966 40 K CB -0.310 32.254 32.500 0.106 0.000 0.754 40 K HN 0.565 nan 8.250 nan 0.000 0.466 41 T N -1.263 113.367 114.554 0.127 0.000 3.025 41 T HA -0.157 4.193 4.350 0.001 0.000 0.270 41 T C 1.367 175.979 174.700 -0.146 0.000 1.126 41 T CA 0.970 63.041 62.100 -0.047 0.000 1.105 41 T CB -0.252 68.518 68.868 -0.164 0.000 0.884 41 T HN 0.183 nan 8.240 nan 0.000 0.522 42 Y N 0.008 120.345 120.300 0.063 0.000 2.544 42 Y HA 0.366 4.917 4.550 0.001 0.000 0.286 42 Y C 0.403 175.980 175.900 -0.538 0.000 1.141 42 Y CA -0.304 57.662 58.100 -0.223 0.000 1.299 42 Y CB 0.218 38.502 38.460 -0.295 0.000 1.030 42 Y HN 0.296 nan 8.280 nan 0.000 0.543 43 F N 0.114 120.084 119.950 0.033 0.000 2.623 43 F HA 0.343 4.870 4.527 0.001 0.000 0.361 43 F C -1.716 174.118 175.800 0.055 0.000 1.469 43 F CA -2.657 55.262 58.000 -0.134 0.000 1.126 43 F CB 0.357 39.038 39.000 -0.531 0.000 1.221 43 F HN -0.146 nan 8.300 nan 0.000 0.536 44 P HA -0.235 nan 4.420 nan 0.000 0.218 44 P C 1.190 178.668 177.300 0.296 0.000 1.148 44 P CA 1.950 65.177 63.100 0.212 0.000 0.822 44 P CB -0.034 31.728 31.700 0.103 0.000 0.784 45 H N -2.877 116.289 119.070 0.159 0.000 2.544 45 H HA 0.185 4.741 4.556 0.001 0.000 0.269 45 H C 0.642 176.116 175.328 0.243 0.000 0.970 45 H CA -0.833 55.318 56.048 0.172 0.000 1.219 45 H CB -1.352 28.506 29.762 0.159 0.000 1.421 45 H HN 0.007 nan 8.280 nan 0.000 0.555 46 F N 2.590 122.393 119.950 -0.246 0.000 2.450 46 F HA 0.149 4.676 4.527 0.001 0.000 0.339 46 F C 0.824 176.537 175.800 -0.144 0.000 1.146 46 F CA -0.598 57.259 58.000 -0.239 0.000 1.267 46 F CB 0.595 39.475 39.000 -0.200 0.000 1.178 46 F HN 0.057 nan 8.300 nan 0.000 0.585 47 D N 3.217 123.597 120.400 -0.034 0.000 2.347 47 D HA 0.186 4.827 4.640 0.001 0.000 0.235 47 D C 0.176 176.448 176.300 -0.046 0.000 1.149 47 D CA 0.019 53.991 54.000 -0.047 0.000 0.850 47 D CB 0.467 41.221 40.800 -0.077 0.000 1.061 47 D HN 0.490 nan 8.370 nan 0.000 0.487 48 L N 2.517 123.686 121.223 -0.089 0.000 2.640 48 L HA 0.103 4.443 4.340 0.001 0.000 0.230 48 L C 1.089 177.917 176.870 -0.069 0.000 1.123 48 L CA -0.326 54.410 54.840 -0.172 0.000 0.900 48 L CB -0.261 41.541 42.059 -0.428 0.000 1.146 48 L HN 0.322 nan 8.230 nan 0.000 0.484 49 S N -1.125 114.558 115.700 -0.028 0.000 2.559 49 S HA -0.087 4.383 4.470 0.001 0.000 0.282 49 S C 0.181 174.817 174.600 0.060 0.000 1.336 49 S CA -0.380 57.832 58.200 0.020 0.000 1.037 49 S CB 0.223 63.429 63.200 0.009 0.000 0.853 49 S HN 0.332 nan 8.310 nan 0.000 0.523 50 H N 1.355 120.431 119.070 0.009 0.000 3.107 50 H HA 0.363 4.919 4.556 0.001 0.000 0.301 50 H C 1.558 176.899 175.328 0.021 0.000 0.981 50 H CA 1.353 57.415 56.048 0.023 0.000 1.443 50 H CB -0.413 29.360 29.762 0.018 0.000 1.479 50 H HN 1.208 nan 8.280 nan 0.000 0.564 51 G N 3.024 111.555 108.800 -0.449 0.000 2.175 51 G HA2 -0.315 3.646 3.960 0.001 0.000 0.244 51 G HA3 -0.315 3.646 3.960 0.001 0.000 0.244 51 G C 0.545 175.357 174.900 -0.147 0.000 0.982 51 G CA 0.399 45.269 45.100 -0.384 0.000 0.641 51 G HN 1.007 nan 8.290 nan 0.000 0.527 52 S N 0.344 115.996 115.700 -0.079 0.000 2.571 52 S HA 0.375 4.846 4.470 0.001 0.000 0.298 52 S C 1.863 176.442 174.600 -0.036 0.000 1.280 52 S CA 0.879 59.051 58.200 -0.046 0.000 1.052 52 S CB 0.880 64.067 63.200 -0.021 0.000 0.799 52 S HN 1.785 nan 8.310 nan 0.000 0.501 53 A N 4.080 126.872 122.820 -0.047 0.000 2.016 53 A HA 0.012 4.333 4.320 0.001 0.000 0.217 53 A C 2.203 179.767 177.584 -0.035 0.000 1.162 53 A CA 1.055 53.070 52.037 -0.037 0.000 0.662 53 A CB -0.505 18.467 19.000 -0.046 0.000 0.812 53 A HN 0.941 nan 8.150 nan 0.000 0.450 54 Q N -0.352 119.399 119.800 -0.082 0.000 2.016 54 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 54 Q C 2.154 178.189 176.000 0.058 0.000 0.978 54 Q CA 1.759 57.476 55.803 -0.144 0.000 0.833 54 Q CB -0.278 28.210 28.738 -0.417 0.000 0.895 54 Q HN 0.475 nan 8.270 nan 0.000 0.427 55 V N 1.476 121.460 119.914 0.116 0.000 2.332 55 V HA -0.305 3.815 4.120 0.001 0.000 0.248 55 V C 2.111 178.323 176.094 0.196 0.000 1.055 55 V CA 1.854 64.291 62.300 0.228 0.000 1.038 55 V CB -0.503 31.435 31.823 0.192 0.000 0.651 55 V HN 0.314 nan 8.190 nan 0.000 0.450 56 K N 0.178 120.645 120.400 0.111 0.000 2.032 56 K HA -0.141 4.179 4.320 0.001 0.000 0.209 56 K C 2.284 178.946 176.600 0.104 0.000 1.048 56 K CA 1.626 57.966 56.287 0.089 0.000 0.927 56 K CB -0.704 31.821 32.500 0.041 0.000 0.712 56 K HN 0.566 nan 8.250 nan 0.000 0.441 57 G N 0.051 108.913 108.800 0.104 0.000 2.408 57 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 57 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 57 G C 1.291 176.299 174.900 0.180 0.000 1.150 57 G CA 1.069 46.236 45.100 0.112 0.000 0.776 57 G HN 0.336 nan 8.290 nan 0.000 0.542 58 H N 0.723 119.894 119.070 0.169 0.000 2.353 58 H HA 0.005 4.562 4.556 0.001 0.000 0.300 58 H C 2.709 178.146 175.328 0.181 0.000 1.090 58 H CA 1.829 58.020 56.048 0.239 0.000 1.327 58 H CB -0.495 29.502 29.762 0.392 0.000 1.383 58 H HN 0.235 nan 8.280 nan 0.000 0.508 59 G N 0.523 109.418 108.800 0.158 0.000 2.432 59 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 59 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 59 G C 1.767 176.702 174.900 0.060 0.000 1.135 59 G CA 0.560 45.710 45.100 0.084 0.000 0.767 59 G HN 0.246 nan 8.290 nan 0.000 0.550 60 K N 0.693 121.132 120.400 0.065 0.000 2.148 60 K HA 0.021 4.342 4.320 0.001 0.000 0.204 60 K C 2.376 179.006 176.600 0.050 0.000 1.050 60 K CA 0.925 57.247 56.287 0.059 0.000 0.942 60 K CB -0.171 32.361 32.500 0.054 0.000 0.724 60 K HN 0.276 nan 8.250 nan 0.000 0.446 61 K N -0.056 120.351 120.400 0.012 0.000 2.076 61 K HA -0.025 4.295 4.320 0.001 0.000 0.204 61 K C 2.038 178.629 176.600 -0.015 0.000 1.051 61 K CA 0.781 57.068 56.287 -0.001 0.000 0.949 61 K CB 0.083 32.569 32.500 -0.023 0.000 0.726 61 K HN -0.116 nan 8.250 nan 0.000 0.443 62 V N 1.390 121.253 119.914 -0.086 0.000 2.358 62 V HA -0.240 3.881 4.120 0.001 0.000 0.246 62 V C 2.318 178.458 176.094 0.077 0.000 1.047 62 V CA 2.054 64.337 62.300 -0.029 0.000 1.035 62 V CB -0.654 31.138 31.823 -0.051 0.000 0.658 62 V HN 0.337 nan 8.190 nan 0.000 0.452 63 A N -0.065 122.835 122.820 0.133 0.000 1.902 63 A HA -0.250 4.070 4.320 0.001 0.000 0.217 63 A C 1.996 179.762 177.584 0.303 0.000 1.181 63 A CA 2.063 54.269 52.037 0.282 0.000 0.623 63 A CB -0.579 18.567 19.000 0.244 0.000 0.818 63 A HN 0.544 nan 8.150 nan 0.000 0.443 64 D N -0.060 120.451 120.400 0.185 0.000 2.149 64 D HA 0.018 4.659 4.640 0.001 0.000 0.201 64 D C 2.237 178.628 176.300 0.153 0.000 0.972 64 D CA 1.311 55.414 54.000 0.173 0.000 0.835 64 D CB -0.419 40.450 40.800 0.115 0.000 0.966 64 D HN 0.416 nan 8.370 nan 0.000 0.476 65 A N 0.961 123.850 122.820 0.114 0.000 1.908 65 A HA -0.136 4.185 4.320 0.001 0.000 0.218 65 A C 2.362 179.989 177.584 0.072 0.000 1.181 65 A CA 0.926 53.017 52.037 0.090 0.000 0.627 65 A CB -0.793 18.250 19.000 0.072 0.000 0.818 65 A HN 0.208 nan 8.150 nan 0.000 0.445 66 L N -0.823 120.424 121.223 0.041 0.000 2.141 66 L HA -0.140 4.200 4.340 0.001 0.000 0.209 66 L C 2.683 179.479 176.870 -0.124 0.000 1.094 66 L CA 1.624 56.409 54.840 -0.092 0.000 0.763 66 L CB -0.790 41.083 42.059 -0.309 0.000 0.908 66 L HN 0.352 nan 8.230 nan 0.000 0.437 67 T N -0.782 113.843 114.554 0.118 0.000 2.821 67 T HA -0.161 4.189 4.350 0.001 0.000 0.267 67 T C 1.685 176.468 174.700 0.139 0.000 1.046 67 T CA 1.593 63.852 62.100 0.265 0.000 1.139 67 T CB -0.237 68.889 68.868 0.430 0.000 0.871 67 T HN 0.287 nan 8.240 nan 0.000 0.454 68 N N 1.290 120.075 118.700 0.142 0.000 2.244 68 N HA 0.020 4.760 4.740 0.001 0.000 0.183 68 N C 1.857 177.487 175.510 0.199 0.000 1.016 68 N CA 1.226 54.379 53.050 0.171 0.000 0.866 68 N CB -0.330 38.268 38.487 0.186 0.000 0.980 68 N HN 0.330 nan 8.380 nan 0.000 0.430 69 A N -0.151 122.763 122.820 0.157 0.000 1.930 69 A HA -0.032 4.288 4.320 0.001 0.000 0.217 69 A C 2.286 180.021 177.584 0.252 0.000 1.175 69 A CA 1.414 53.568 52.037 0.195 0.000 0.627 69 A CB -0.737 18.344 19.000 0.134 0.000 0.815 69 A HN 0.172 nan 8.150 nan 0.000 0.443 70 V N -0.186 119.806 119.914 0.130 0.000 2.515 70 V HA -0.207 3.914 4.120 0.001 0.000 0.250 70 V C 2.972 179.039 176.094 -0.045 0.000 1.058 70 V CA 1.748 63.993 62.300 -0.091 0.000 1.064 70 V CB -1.175 30.465 31.823 -0.306 0.000 0.675 70 V HN 0.600 nan 8.190 nan 0.000 0.461 71 A N -0.311 122.481 122.820 -0.045 0.000 1.898 71 A HA -0.171 4.150 4.320 0.001 0.000 0.216 71 A C 1.598 179.031 177.584 -0.252 0.000 1.181 71 A CA 1.454 53.383 52.037 -0.179 0.000 0.620 71 A CB -0.594 18.234 19.000 -0.286 0.000 0.819 71 A HN 0.713 nan 8.150 nan 0.000 0.442 72 H N -1.275 117.825 119.070 0.049 0.000 2.591 72 H HA 0.335 4.892 4.556 0.001 0.000 0.302 72 H C 1.103 176.463 175.328 0.053 0.000 1.163 72 H CA 0.186 56.259 56.048 0.043 0.000 1.049 72 H CB 0.478 30.264 29.762 0.039 0.000 1.543 72 H HN 0.173 nan 8.280 nan 0.000 0.523 73 V N 0.227 120.217 119.914 0.127 0.000 2.568 73 V HA -0.226 3.894 4.120 0.001 0.000 0.253 73 V C 1.116 177.268 176.094 0.097 0.000 1.072 73 V CA 2.060 64.447 62.300 0.144 0.000 1.084 73 V CB 0.051 31.943 31.823 0.114 0.000 0.676 73 V HN 0.605 nan 8.190 nan 0.000 0.469 74 D N -0.653 119.792 120.400 0.075 0.000 2.339 74 D HA 0.075 4.715 4.640 0.001 0.000 0.217 74 D C 0.431 176.758 176.300 0.044 0.000 1.050 74 D CA 0.632 54.660 54.000 0.048 0.000 0.856 74 D CB 0.459 41.281 40.800 0.036 0.000 0.922 74 D HN 0.611 nan 8.370 nan 0.000 0.518 75 D N -0.330 120.112 120.400 0.070 0.000 2.914 75 D HA 0.129 4.769 4.640 0.001 0.000 0.349 75 D C 1.501 177.818 176.300 0.028 0.000 1.540 75 D CA -0.070 53.957 54.000 0.045 0.000 0.778 75 D CB 0.171 41.017 40.800 0.076 0.000 1.213 75 D HN -0.198 nan 8.370 nan 0.000 0.451 76 M N 0.056 119.665 119.600 0.016 0.000 2.065 76 M HA -0.030 4.451 4.480 0.001 0.000 0.259 76 M C -0.785 175.488 176.300 -0.045 0.000 1.069 76 M CA 1.858 57.156 55.300 -0.004 0.000 1.110 76 M CB -1.226 31.354 32.600 -0.033 0.000 1.328 76 M HN 0.097 nan 8.290 nan 0.000 0.405 77 P HA -0.163 nan 4.420 nan 0.000 0.216 77 P C 0.848 178.158 177.300 0.015 0.000 1.157 77 P CA 1.344 64.304 63.100 -0.233 0.000 0.880 77 P CB -0.252 31.165 31.700 -0.471 0.000 0.791 78 N N -0.906 117.791 118.700 -0.006 0.000 2.171 78 N HA -0.073 4.668 4.740 0.001 0.000 0.184 78 N C 1.730 177.235 175.510 -0.009 0.000 1.021 78 N CA 1.430 54.495 53.050 0.025 0.000 0.854 78 N CB -0.790 37.689 38.487 -0.014 0.000 0.994 78 N HN 0.069 nan 8.380 nan 0.000 0.426 79 A N 1.299 124.080 122.820 -0.065 0.000 1.898 79 A HA -0.006 4.315 4.320 0.001 0.000 0.216 79 A C 2.004 179.578 177.584 -0.017 0.000 1.181 79 A CA 0.972 52.931 52.037 -0.129 0.000 0.620 79 A CB -0.491 18.406 19.000 -0.171 0.000 0.819 79 A HN 0.220 nan 8.150 nan 0.000 0.442 80 L N 0.673 121.921 121.223 0.042 0.000 2.667 80 L HA 0.036 4.377 4.340 0.001 0.000 0.232 80 L C 2.323 179.269 176.870 0.127 0.000 1.138 80 L CA 0.566 55.452 54.840 0.075 0.000 0.921 80 L CB -0.160 41.933 42.059 0.056 0.000 1.180 80 L HN 0.521 nan 8.230 nan 0.000 0.487 81 S N 1.116 116.908 115.700 0.153 0.000 2.389 81 S HA -0.332 4.139 4.470 0.001 0.000 0.231 81 S C 2.173 176.798 174.600 0.042 0.000 1.052 81 S CA 1.418 59.707 58.200 0.147 0.000 1.053 81 S CB -0.384 62.891 63.200 0.125 0.000 0.886 81 S HN 0.429 nan 8.310 nan 0.000 0.456 82 A N 1.793 124.641 122.820 0.046 0.000 1.930 82 A HA 0.196 4.516 4.320 0.001 0.000 0.217 82 A C 2.367 180.001 177.584 0.084 0.000 1.175 82 A CA 1.383 53.443 52.037 0.038 0.000 0.627 82 A CB -0.769 18.254 19.000 0.039 0.000 0.815 82 A HN 0.573 nan 8.150 nan 0.000 0.443 83 L N -0.706 120.593 121.223 0.128 0.000 2.217 83 L HA -0.103 4.238 4.340 0.001 0.000 0.211 83 L C 2.833 179.869 176.870 0.277 0.000 1.107 83 L CA 1.184 56.164 54.840 0.232 0.000 0.783 83 L CB -0.382 41.798 42.059 0.203 0.000 0.919 83 L HN 0.518 nan 8.230 nan 0.000 0.442 84 S N -0.071 115.721 115.700 0.153 0.000 2.345 84 S HA -0.205 4.265 4.470 0.001 0.000 0.220 84 S C 1.677 176.366 174.600 0.148 0.000 1.031 84 S CA 1.433 59.697 58.200 0.108 0.000 0.996 84 S CB -0.140 63.054 63.200 -0.009 0.000 0.882 84 S HN 0.393 nan 8.310 nan 0.000 0.445 85 D N 0.958 121.433 120.400 0.125 0.000 2.133 85 D HA -0.118 4.523 4.640 0.001 0.000 0.195 85 D C 1.942 178.340 176.300 0.164 0.000 0.997 85 D CA 1.216 55.321 54.000 0.175 0.000 0.840 85 D CB -0.466 40.294 40.800 -0.066 0.000 0.947 85 D HN 0.351 nan 8.370 nan 0.000 0.452 86 L N 0.747 122.035 121.223 0.110 0.000 1.961 86 L HA -0.186 4.154 4.340 0.001 0.000 0.210 86 L C 2.125 178.991 176.870 -0.007 0.000 1.072 86 L CA 2.016 56.872 54.840 0.026 0.000 0.749 86 L CB -0.865 41.184 42.059 -0.016 0.000 0.889 86 L HN 0.034 nan 8.230 nan 0.000 0.432 87 H N -0.961 118.163 119.070 0.090 0.000 2.428 87 H HA 0.155 4.711 4.556 0.001 0.000 0.296 87 H C 1.945 177.302 175.328 0.049 0.000 1.062 87 H CA 1.276 57.386 56.048 0.103 0.000 1.350 87 H CB -0.230 29.667 29.762 0.224 0.000 1.403 87 H HN 0.505 nan 8.280 nan 0.000 0.533 88 A N -0.059 122.824 122.820 0.106 0.000 1.901 88 A HA -0.023 4.298 4.320 0.001 0.000 0.210 88 A C 1.717 179.218 177.584 -0.138 0.000 1.208 88 A CA 0.600 52.600 52.037 -0.062 0.000 0.644 88 A CB -0.122 18.767 19.000 -0.184 0.000 0.863 88 A HN 0.377 nan 8.150 nan 0.000 0.454 89 H N -0.457 118.605 119.070 -0.013 0.000 2.294 89 H HA 0.015 4.572 4.556 0.001 0.000 0.306 89 H C 2.012 177.332 175.328 -0.014 0.000 1.065 89 H CA 1.662 57.695 56.048 -0.025 0.000 1.343 89 H CB -0.018 29.715 29.762 -0.048 0.000 1.396 89 H HN 0.457 nan 8.280 nan 0.000 0.506 90 K N 0.840 121.310 120.400 0.117 0.000 2.044 90 K HA 0.010 4.330 4.320 0.001 0.000 0.204 90 K C 2.206 178.822 176.600 0.027 0.000 1.045 90 K CA 0.454 56.771 56.287 0.049 0.000 0.951 90 K CB 0.154 32.666 32.500 0.019 0.000 0.738 90 K HN 0.081 nan 8.250 nan 0.000 0.443 91 L N 0.384 121.619 121.223 0.019 0.000 2.270 91 L HA 0.108 4.448 4.340 0.001 0.000 0.210 91 L C 0.445 177.382 176.870 0.113 0.000 1.104 91 L CA 0.253 55.118 54.840 0.042 0.000 0.804 91 L CB -0.108 41.937 42.059 -0.024 0.000 0.937 91 L HN 0.202 nan 8.230 nan 0.000 0.450 92 R N -0.085 120.468 120.500 0.088 0.000 3.333 92 R HA -0.135 4.206 4.340 0.001 0.000 0.256 92 R C -0.450 175.951 176.300 0.169 0.000 1.010 92 R CA -0.173 55.982 56.100 0.091 0.000 0.680 92 R CB -2.221 28.119 30.300 0.066 0.000 1.102 92 R HN 0.066 nan 8.270 nan 0.000 0.440 93 V N 1.241 121.257 119.914 0.171 0.000 2.599 93 V HA -0.042 4.079 4.120 0.001 0.000 0.300 93 V C 1.152 177.355 176.094 0.183 0.000 1.034 93 V CA 0.115 62.490 62.300 0.125 0.000 1.115 93 V CB 0.950 32.803 31.823 0.049 0.000 0.934 93 V HN 0.192 nan 8.190 nan 0.000 0.485 94 D N 6.849 127.380 120.400 0.218 0.000 2.417 94 D HA 0.092 4.733 4.640 0.001 0.000 0.250 94 D C -1.467 174.935 176.300 0.170 0.000 1.166 94 D CA -1.643 52.459 54.000 0.168 0.000 0.881 94 D CB 1.854 42.762 40.800 0.179 0.000 1.164 94 D HN 0.243 nan 8.370 nan 0.000 0.467 95 P HA -0.209 nan 4.420 nan 0.000 0.218 95 P C 1.565 178.947 177.300 0.138 0.000 1.150 95 P CA 0.524 63.693 63.100 0.114 0.000 0.841 95 P CB 0.256 31.959 31.700 0.005 0.000 0.784 96 V N -0.004 119.957 119.914 0.079 0.000 2.469 96 V HA -0.270 3.851 4.120 0.001 0.000 0.251 96 V C 1.927 178.019 176.094 -0.002 0.000 1.064 96 V CA 2.008 64.324 62.300 0.027 0.000 1.066 96 V CB -0.990 30.840 31.823 0.011 0.000 0.667 96 V HN 0.162 nan 8.190 nan 0.000 0.461 97 N N -0.469 118.245 118.700 0.024 0.000 2.244 97 N HA -0.133 4.607 4.740 0.001 0.000 0.183 97 N C 1.678 177.090 175.510 -0.163 0.000 1.016 97 N CA 1.668 54.666 53.050 -0.087 0.000 0.866 97 N CB -0.348 38.056 38.487 -0.138 0.000 0.980 97 N HN 0.535 nan 8.380 nan 0.000 0.430 98 F N 1.810 121.697 119.950 -0.105 0.000 2.293 98 F HA -0.027 4.501 4.527 0.001 0.000 0.300 98 F C 2.274 178.020 175.800 -0.091 0.000 1.086 98 F CA 0.960 58.897 58.000 -0.105 0.000 1.375 98 F CB 0.049 38.981 39.000 -0.114 0.000 1.045 98 F HN -0.055 nan 8.300 nan 0.000 0.516 99 K N 0.014 120.448 120.400 0.057 0.000 2.103 99 K HA -0.056 4.264 4.320 0.001 0.000 0.204 99 K C 1.976 178.544 176.600 -0.054 0.000 1.052 99 K CA 0.941 57.230 56.287 0.004 0.000 0.945 99 K CB -0.228 32.254 32.500 -0.030 0.000 0.722 99 K HN 0.275 nan 8.250 nan 0.000 0.443 100 L N 0.575 121.695 121.223 -0.172 0.000 2.027 100 L HA -0.180 4.160 4.340 0.001 0.000 0.206 100 L C 2.404 179.238 176.870 -0.059 0.000 1.074 100 L CA 0.648 55.313 54.840 -0.292 0.000 0.745 100 L CB -0.502 41.215 42.059 -0.570 0.000 0.898 100 L HN 0.158 nan 8.230 nan 0.000 0.433 101 L N -0.410 120.755 121.223 -0.096 0.000 2.046 101 L HA -0.144 4.196 4.340 0.001 0.000 0.208 101 L C 2.613 179.478 176.870 -0.009 0.000 1.077 101 L CA 1.690 56.483 54.840 -0.079 0.000 0.747 101 L CB -0.594 41.355 42.059 -0.183 0.000 0.896 101 L HN 0.079 nan 8.230 nan 0.000 0.432 102 S N -1.085 114.625 115.700 0.017 0.000 2.365 102 S HA -0.316 4.154 4.470 0.001 0.000 0.225 102 S C 1.966 176.630 174.600 0.106 0.000 1.039 102 S CA 1.624 59.862 58.200 0.064 0.000 1.033 102 S CB -0.699 62.548 63.200 0.078 0.000 0.887 102 S HN 0.783 nan 8.310 nan 0.000 0.447 103 H N 0.511 119.603 119.070 0.038 0.000 2.352 103 H HA -0.091 4.466 4.556 0.001 0.000 0.299 103 H C 2.061 177.427 175.328 0.063 0.000 1.097 103 H CA 1.786 57.876 56.048 0.069 0.000 1.311 103 H CB -0.740 29.068 29.762 0.077 0.000 1.377 103 H HN 0.390 nan 8.280 nan 0.000 0.504 104 C N -0.046 119.239 119.300 -0.025 0.000 2.432 104 C HA 0.006 4.467 4.460 0.001 0.000 0.280 104 C C 2.918 177.848 174.990 -0.101 0.000 1.353 104 C CA 0.574 59.533 59.018 -0.098 0.000 1.766 104 C CB -1.066 26.680 27.740 0.011 0.000 1.924 104 C HN 0.553 nan 8.230 nan 0.000 0.509 105 L N 0.117 121.321 121.223 -0.032 0.000 2.027 105 L HA -0.120 4.221 4.340 0.001 0.000 0.206 105 L C 2.543 179.400 176.870 -0.022 0.000 1.074 105 L CA 1.365 56.218 54.840 0.022 0.000 0.745 105 L CB -0.534 41.581 42.059 0.093 0.000 0.898 105 L HN 0.345 nan 8.230 nan 0.000 0.433 106 L N -1.075 120.126 121.223 -0.037 0.000 2.012 106 L HA -0.226 4.115 4.340 0.001 0.000 0.210 106 L C 2.557 179.179 176.870 -0.414 0.000 1.073 106 L CA 1.010 55.792 54.840 -0.097 0.000 0.748 106 L CB -0.678 41.408 42.059 0.044 0.000 0.891 106 L HN 0.049 nan 8.230 nan 0.000 0.431 107 V N -0.370 119.307 119.914 -0.395 0.000 2.287 107 V HA -0.327 3.793 4.120 0.001 0.000 0.248 107 V C 2.590 178.456 176.094 -0.381 0.000 1.053 107 V CA 2.473 64.518 62.300 -0.425 0.000 1.027 107 V CB -0.768 30.814 31.823 -0.400 0.000 0.646 107 V HN 0.510 nan 8.190 nan 0.000 0.447 108 T N 0.364 114.753 114.554 -0.275 0.000 2.684 108 T HA -0.161 4.189 4.350 0.001 0.000 0.267 108 T C 1.869 176.406 174.700 -0.271 0.000 1.036 108 T CA 1.695 63.664 62.100 -0.218 0.000 1.148 108 T CB -0.330 68.454 68.868 -0.139 0.000 0.863 108 T HN 0.313 nan 8.240 nan 0.000 0.436 109 L N 0.745 121.798 121.223 -0.283 0.000 2.046 109 L HA -0.115 4.225 4.340 0.001 0.000 0.208 109 L C 3.060 179.664 176.870 -0.442 0.000 1.077 109 L CA 1.268 55.952 54.840 -0.259 0.000 0.747 109 L CB -0.717 41.291 42.059 -0.084 0.000 0.896 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 A N 0.065 122.362 122.820 -0.871 0.000 1.902 110 A HA -0.143 4.177 4.320 0.001 0.000 0.217 110 A C 2.437 179.759 177.584 -0.437 0.000 1.181 110 A CA 1.684 53.159 52.037 -0.938 0.000 0.623 110 A CB -0.644 17.660 19.000 -1.159 0.000 0.818 110 A HN 0.402 nan 8.150 nan 0.000 0.443 111 A N -2.246 120.322 122.820 -0.420 0.000 2.168 111 A HA -0.031 4.290 4.320 0.001 0.000 0.215 111 A C 1.849 179.126 177.584 -0.512 0.000 1.152 111 A CA 1.259 53.050 52.037 -0.411 0.000 0.716 111 A CB -0.535 18.200 19.000 -0.442 0.000 0.794 111 A HN 0.678 nan 8.150 nan 0.000 0.465 112 H N -1.767 117.108 119.070 -0.326 0.000 2.695 112 H HA 0.318 4.874 4.556 0.001 0.000 0.267 112 H C -0.041 175.204 175.328 -0.138 0.000 0.973 112 H CA 0.394 56.268 56.048 -0.291 0.000 1.223 112 H CB 0.488 29.894 29.762 -0.593 0.000 1.442 112 H HN 0.317 nan 8.280 nan 0.000 0.478 113 L N 3.505 124.728 121.223 0.001 0.000 2.784 113 L HA 0.196 4.537 4.340 0.001 0.000 0.241 113 L C -1.557 175.355 176.870 0.069 0.000 1.352 113 L CA -1.303 53.572 54.840 0.058 0.000 0.911 113 L CB 1.405 43.527 42.059 0.105 0.000 1.227 113 L HN -0.017 nan 8.230 nan 0.000 0.501 114 P HA -0.297 nan 4.420 nan 0.000 0.215 114 P C 1.484 178.844 177.300 0.100 0.000 1.163 114 P CA 1.960 65.095 63.100 0.058 0.000 0.894 114 P CB 0.444 32.153 31.700 0.015 0.000 0.791 115 A N 0.102 122.967 122.820 0.074 0.000 1.940 115 A HA -0.187 4.133 4.320 0.001 0.000 0.219 115 A C 2.330 179.965 177.584 0.085 0.000 1.176 115 A CA 1.594 53.673 52.037 0.069 0.000 0.631 115 A CB -1.004 18.027 19.000 0.051 0.000 0.814 115 A HN 0.117 nan 8.150 nan 0.000 0.446 116 E N -1.437 118.829 120.200 0.110 0.000 2.230 116 E HA 0.004 4.354 4.350 0.001 0.000 0.192 116 E C -0.107 176.589 176.600 0.161 0.000 0.987 116 E CA 0.076 56.547 56.400 0.119 0.000 0.841 116 E CB -0.082 29.692 29.700 0.124 0.000 0.783 116 E HN 0.536 nan 8.360 nan 0.000 0.481 117 F N 3.086 123.055 119.950 0.032 0.000 2.662 117 F HA 0.009 4.537 4.527 0.001 0.000 0.365 117 F C 0.598 176.433 175.800 0.058 0.000 1.222 117 F CA -0.126 57.895 58.000 0.034 0.000 1.315 117 F CB -0.479 38.515 39.000 -0.010 0.000 1.711 117 F HN -0.246 nan 8.300 nan 0.000 0.651 118 T N 0.810 115.323 114.554 -0.069 0.000 2.816 118 T HA 0.309 4.660 4.350 0.001 0.000 0.282 118 T C -1.585 173.027 174.700 -0.148 0.000 0.993 118 T CA -1.677 60.387 62.100 -0.060 0.000 0.994 118 T CB 1.317 70.170 68.868 -0.025 0.000 1.025 118 T HN 0.058 nan 8.240 nan 0.000 0.529 119 P HA -0.117 nan 4.420 nan 0.000 0.213 119 P C 1.832 179.057 177.300 -0.126 0.000 1.170 119 P CA 1.937 64.976 63.100 -0.101 0.000 0.902 119 P CB -0.469 31.193 31.700 -0.064 0.000 0.789 120 A N -0.726 122.043 122.820 -0.085 0.000 1.903 120 A HA -0.232 4.089 4.320 0.001 0.000 0.219 120 A C 2.390 179.934 177.584 -0.066 0.000 1.191 120 A CA 2.479 54.476 52.037 -0.067 0.000 0.638 120 A CB -1.854 17.122 19.000 -0.041 0.000 0.823 120 A HN 0.062 nan 8.150 nan 0.000 0.451 121 V N -0.504 119.362 119.914 -0.079 0.000 2.358 121 V HA -0.296 3.824 4.120 0.001 0.000 0.246 121 V C 2.411 178.449 176.094 -0.094 0.000 1.047 121 V CA 2.311 64.572 62.300 -0.065 0.000 1.035 121 V CB -1.098 30.695 31.823 -0.050 0.000 0.658 121 V HN 0.873 nan 8.190 nan 0.000 0.452 122 H N 0.354 119.158 119.070 -0.443 0.000 2.319 122 H HA -0.214 4.342 4.556 0.001 0.000 0.299 122 H C 2.255 177.474 175.328 -0.182 0.000 1.092 122 H CA 1.566 57.256 56.048 -0.597 0.000 1.302 122 H CB 0.058 29.308 29.762 -0.853 0.000 1.373 122 H HN 0.413 nan 8.280 nan 0.000 0.497 123 A N 0.128 122.913 122.820 -0.057 0.000 1.908 123 A HA -0.179 4.142 4.320 0.001 0.000 0.218 123 A C 2.595 180.197 177.584 0.029 0.000 1.181 123 A CA 1.878 53.882 52.037 -0.056 0.000 0.627 123 A CB -0.760 18.185 19.000 -0.091 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.445 124 S N -0.197 115.522 115.700 0.031 0.000 2.355 124 S HA -0.044 4.427 4.470 0.001 0.000 0.222 124 S C 1.843 176.520 174.600 0.128 0.000 1.031 124 S CA 1.300 59.536 58.200 0.061 0.000 0.993 124 S CB -0.457 62.762 63.200 0.031 0.000 0.859 124 S HN 0.489 nan 8.310 nan 0.000 0.453 125 L N 1.268 122.578 121.223 0.146 0.000 2.042 125 L HA -0.201 4.140 4.340 0.001 0.000 0.210 125 L C 2.401 179.427 176.870 0.259 0.000 1.076 125 L CA 1.666 56.645 54.840 0.232 0.000 0.749 125 L CB -0.604 41.612 42.059 0.262 0.000 0.893 125 L HN 0.312 nan 8.230 nan 0.000 0.432 126 D N -0.005 120.531 120.400 0.226 0.000 2.123 126 D HA -0.214 4.427 4.640 0.001 0.000 0.196 126 D C 2.164 178.537 176.300 0.122 0.000 0.992 126 D CA 1.421 55.535 54.000 0.190 0.000 0.833 126 D CB 0.159 41.078 40.800 0.198 0.000 0.954 126 D HN 0.129 nan 8.370 nan 0.000 0.455 127 K N -0.909 119.557 120.400 0.111 0.000 2.097 127 K HA -0.101 4.220 4.320 0.001 0.000 0.205 127 K C 1.988 178.633 176.600 0.076 0.000 1.050 127 K CA 0.818 57.148 56.287 0.072 0.000 0.938 127 K CB -0.294 32.245 32.500 0.064 0.000 0.718 127 K HN 0.212 nan 8.250 nan 0.000 0.442 128 F N 1.866 121.814 119.950 -0.004 0.000 2.102 128 F HA -0.151 4.376 4.527 0.001 0.000 0.298 128 F C 1.667 177.443 175.800 -0.039 0.000 1.105 128 F CA 1.330 59.312 58.000 -0.029 0.000 1.239 128 F CB -0.246 38.731 39.000 -0.038 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N -0.128 120.995 121.223 -0.167 0.000 2.141 129 L HA -0.142 4.199 4.340 0.001 0.000 0.209 129 L C 2.706 179.465 176.870 -0.185 0.000 1.094 129 L CA 1.002 55.700 54.840 -0.237 0.000 0.763 129 L CB -1.041 41.010 42.059 -0.012 0.000 0.908 129 L HN 0.284 nan 8.230 nan 0.000 0.437 130 A N -0.143 122.611 122.820 -0.110 0.000 1.968 130 A HA -0.150 4.170 4.320 0.001 0.000 0.217 130 A C 2.516 180.010 177.584 -0.149 0.000 1.169 130 A CA 1.545 53.528 52.037 -0.091 0.000 0.638 130 A CB -0.426 18.550 19.000 -0.041 0.000 0.812 130 A HN 0.492 nan 8.150 nan 0.000 0.446 131 S N -0.485 115.104 115.700 -0.186 0.000 2.371 131 S HA -0.085 4.385 4.470 0.001 0.000 0.224 131 S C 1.745 176.187 174.600 -0.263 0.000 1.029 131 S CA 1.234 59.319 58.200 -0.192 0.000 0.978 131 S CB -0.841 62.270 63.200 -0.149 0.000 0.833 131 S HN 0.193 nan 8.310 nan 0.000 0.466 132 V N 2.269 121.946 119.914 -0.396 0.000 2.343 132 V HA -0.151 3.969 4.120 0.001 0.000 0.247 132 V C 2.907 178.826 176.094 -0.292 0.000 1.051 132 V CA 2.171 64.244 62.300 -0.378 0.000 1.036 132 V CB -1.116 30.393 31.823 -0.522 0.000 0.654 132 V HN 0.563 nan 8.190 nan 0.000 0.451 133 S N -0.555 114.984 115.700 -0.269 0.000 2.368 133 S HA -0.209 4.262 4.470 0.001 0.000 0.225 133 S C 2.070 176.380 174.600 -0.483 0.000 1.030 133 S CA 1.915 59.877 58.200 -0.398 0.000 0.999 133 S CB -0.413 62.684 63.200 -0.171 0.000 0.844 133 S HN 0.688 nan 8.310 nan 0.000 0.459 134 T N 2.340 116.718 114.554 -0.294 0.000 2.652 134 T HA -0.108 4.243 4.350 0.001 0.000 0.267 134 T C 1.975 176.545 174.700 -0.215 0.000 1.039 134 T CA 1.578 63.538 62.100 -0.234 0.000 1.153 134 T CB -0.588 68.180 68.868 -0.165 0.000 0.863 134 T HN 0.204 nan 8.240 nan 0.000 0.428 135 V N 1.880 121.680 119.914 -0.190 0.000 2.252 135 V HA -0.161 3.960 4.120 0.001 0.000 0.249 135 V C 2.514 178.591 176.094 -0.030 0.000 1.056 135 V CA 1.620 63.867 62.300 -0.089 0.000 1.022 135 V CB -0.818 30.948 31.823 -0.095 0.000 0.641 135 V HN 0.470 nan 8.190 nan 0.000 0.445 136 L N 0.751 121.851 121.223 -0.204 0.000 2.353 136 L HA -0.103 4.237 4.340 0.001 0.000 0.220 136 L C 2.283 178.978 176.870 -0.292 0.000 1.133 136 L CA 1.898 56.597 54.840 -0.235 0.000 0.798 136 L CB -0.985 40.844 42.059 -0.382 0.000 0.922 136 L HN 0.650 nan 8.230 nan 0.000 0.445 137 T N -5.733 108.579 114.554 -0.403 0.000 3.054 137 T HA 0.159 4.510 4.350 0.001 0.000 0.255 137 T C 0.679 175.284 174.700 -0.158 0.000 1.035 137 T CA -0.290 61.623 62.100 -0.312 0.000 0.941 137 T CB 0.302 68.922 68.868 -0.414 0.000 1.026 137 T HN -0.008 nan 8.240 nan 0.000 0.533 138 S N 1.697 117.354 115.700 -0.072 0.000 2.489 138 S HA 0.456 4.926 4.470 0.001 0.000 0.291 138 S C -0.322 174.287 174.600 0.015 0.000 1.151 138 S CA -0.895 57.315 58.200 0.016 0.000 1.082 138 S CB 1.255 64.520 63.200 0.108 0.000 1.019 138 S HN 0.292 nan 8.310 nan 0.000 0.492 139 K N 3.104 123.461 120.400 -0.072 0.000 2.266 139 K HA 0.197 4.517 4.320 0.001 0.000 0.274 139 K C -0.713 175.910 176.600 0.037 0.000 1.090 139 K CA -0.202 55.975 56.287 -0.183 0.000 0.925 139 K CB 0.352 32.662 32.500 -0.317 0.000 1.225 139 K HN 0.825 nan 8.250 nan 0.000 0.458 140 Y N 0.444 120.782 120.300 0.063 0.000 2.706 140 Y HA 0.335 4.885 4.550 0.001 0.000 0.255 140 Y C 0.379 176.318 175.900 0.065 0.000 1.163 140 Y CA -1.028 57.098 58.100 0.043 0.000 1.174 140 Y CB 0.028 38.494 38.460 0.010 0.000 1.200 140 Y HN 0.267 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.464 120.500 -0.059 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 141 R CB 0.000 30.186 30.300 -0.189 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535