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 2gl9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLKTSQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 N N 3.988 122.703 118.700 0.025 0.000 2.555 3 N HA 0.281 5.019 4.740 -0.003 0.000 0.244 3 N C -0.266 175.276 175.510 0.055 0.000 1.114 3 N CA -0.299 52.774 53.050 0.038 0.000 0.963 3 N CB 0.168 38.672 38.487 0.030 0.000 1.276 3 N HN 0.585 nan 8.380 nan 0.000 0.510 4 K N 2.411 122.849 120.400 0.064 0.000 2.532 4 K HA 0.577 4.895 4.320 -0.003 0.000 0.265 4 K C -2.846 173.805 176.600 0.084 0.000 0.948 4 K CA -1.344 54.987 56.287 0.073 0.000 0.842 4 K CB 1.356 33.878 32.500 0.036 0.000 1.392 4 K HN 0.108 nan 8.250 nan 0.000 0.436 5 P HA 0.432 nan 4.420 nan 0.000 0.276 5 P C -0.893 176.579 177.300 0.287 0.000 1.261 5 P CA -0.605 62.550 63.100 0.092 0.000 0.800 5 P CB 0.896 32.540 31.700 -0.093 0.000 1.066 6 I N -0.905 119.816 120.570 0.251 0.000 2.787 6 I HA 0.437 4.605 4.170 -0.003 0.000 0.294 6 I C -1.915 174.316 176.117 0.190 0.000 1.365 6 I CA -0.947 60.507 61.300 0.257 0.000 1.029 6 I CB 2.198 40.271 38.000 0.122 0.000 1.313 6 I HN 0.227 nan 8.210 nan 0.000 0.431 7 V N 7.588 127.606 119.914 0.174 0.000 2.841 7 V HA 0.694 4.812 4.120 -0.003 0.000 0.310 7 V C -1.788 174.335 176.094 0.047 0.000 1.090 7 V CA -0.333 62.037 62.300 0.117 0.000 0.930 7 V CB 2.116 34.042 31.823 0.172 0.000 1.014 7 V HN 0.641 nan 8.190 nan 0.000 0.425 8 L N 5.511 126.749 121.223 0.024 0.000 2.381 8 L HA 0.894 5.232 4.340 -0.003 0.000 0.268 8 L C -0.149 176.718 176.870 -0.005 0.000 0.997 8 L CA 0.185 55.018 54.840 -0.011 0.000 0.818 8 L CB 2.340 44.382 42.059 -0.030 0.000 1.310 8 L HN 0.924 nan 8.230 nan 0.000 0.416 9 S N -0.943 114.743 115.700 -0.022 0.000 2.588 9 S HA 0.787 5.255 4.470 -0.003 0.000 0.275 9 S C -0.490 174.070 174.600 -0.066 0.000 1.130 9 S CA -0.637 57.562 58.200 -0.000 0.000 0.855 9 S CB 1.598 64.836 63.200 0.064 0.000 1.116 9 S HN 0.630 nan 8.310 nan 0.000 0.472 10 T N -0.549 113.972 114.554 -0.055 0.000 2.897 10 T HA 0.547 4.895 4.350 -0.003 0.000 0.294 10 T C -0.304 174.240 174.700 -0.260 0.000 1.004 10 T CA -0.266 61.688 62.100 -0.242 0.000 1.106 10 T CB -0.748 68.000 68.868 -0.199 0.000 0.949 10 T HN 1.065 nan 8.240 nan 0.000 0.520 11 W N 0.829 121.918 121.300 -0.351 0.000 3.078 11 W HA -0.248 4.410 4.660 -0.003 0.000 0.258 11 W C 0.947 177.110 176.519 -0.593 0.000 0.587 11 W CA 0.189 57.189 57.345 -0.575 0.000 0.459 11 W CB -1.232 27.616 29.460 -1.021 0.000 2.859 11 W HN 0.673 nan 8.180 nan 0.000 0.416 12 N N 0.465 119.035 118.700 -0.217 0.000 2.104 12 N HA -0.164 4.574 4.740 -0.003 0.000 0.190 12 N C 1.222 176.663 175.510 -0.115 0.000 1.024 12 N CA 2.367 55.337 53.050 -0.132 0.000 0.853 12 N CB -0.703 37.783 38.487 -0.001 0.000 1.008 12 N HN 0.445 nan 8.380 nan 0.000 0.424 13 F N -0.726 119.319 119.950 0.159 0.000 2.494 13 F HA 0.240 4.766 4.527 -0.002 0.000 0.298 13 F C 2.056 177.913 175.800 0.094 0.000 1.106 13 F CA 0.403 58.527 58.000 0.207 0.000 1.452 13 F CB -1.272 37.849 39.000 0.202 0.000 1.085 13 F HN -0.082 nan 8.300 nan 0.000 0.569 14 G N 1.054 109.894 108.800 0.067 0.000 2.471 14 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.219 14 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.219 14 G C 1.556 176.442 174.900 -0.024 0.000 1.125 14 G CA 0.808 45.961 45.100 0.088 0.000 0.775 14 G HN 0.434 nan 8.290 nan 0.000 0.548 15 L N 0.376 121.490 121.223 -0.182 0.000 2.046 15 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 15 L C 2.711 179.418 176.870 -0.270 0.000 1.077 15 L CA 1.709 56.380 54.840 -0.281 0.000 0.747 15 L CB -0.403 41.409 42.059 -0.412 0.000 0.896 15 L HN 0.297 nan 8.230 nan 0.000 0.432 16 H N -1.032 118.096 119.070 0.098 0.000 2.395 16 H HA 0.106 4.660 4.556 -0.003 0.000 0.299 16 H C 2.150 177.542 175.328 0.108 0.000 1.070 16 H CA 1.107 57.213 56.048 0.098 0.000 1.356 16 H CB -0.500 29.329 29.762 0.111 0.000 1.401 16 H HN 0.472 nan 8.280 nan 0.000 0.524 17 A N 1.682 124.624 122.820 0.203 0.000 1.930 17 A HA -0.176 4.141 4.320 -0.003 0.000 0.217 17 A C 2.213 179.877 177.584 0.133 0.000 1.175 17 A CA 1.401 53.542 52.037 0.174 0.000 0.627 17 A CB -0.310 18.807 19.000 0.196 0.000 0.815 17 A HN 0.300 nan 8.150 nan 0.000 0.443 18 N N 0.221 118.977 118.700 0.093 0.000 2.149 18 N HA -0.125 4.613 4.740 -0.003 0.000 0.188 18 N C 1.583 177.174 175.510 0.135 0.000 1.019 18 N CA 1.453 54.556 53.050 0.089 0.000 0.857 18 N CB -0.546 37.946 38.487 0.009 0.000 0.997 18 N HN 0.250 nan 8.380 nan 0.000 0.426 19 V N 1.529 121.511 119.914 0.113 0.000 2.332 19 V HA -0.183 3.934 4.120 -0.003 0.000 0.248 19 V C 2.128 178.334 176.094 0.187 0.000 1.055 19 V CA 1.508 63.897 62.300 0.147 0.000 1.038 19 V CB -0.342 31.555 31.823 0.123 0.000 0.651 19 V HN 0.260 nan 8.190 nan 0.000 0.450 20 E N 0.433 120.725 120.200 0.153 0.000 2.047 20 E HA -0.149 4.198 4.350 -0.003 0.000 0.191 20 E C 2.376 179.055 176.600 0.132 0.000 0.987 20 E CA 1.530 58.007 56.400 0.129 0.000 0.799 20 E CB -0.712 29.053 29.700 0.108 0.000 0.752 20 E HN 0.563 nan 8.360 nan 0.000 0.449 21 A N 1.238 124.148 122.820 0.150 0.000 1.933 21 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 21 A C 2.054 179.740 177.584 0.170 0.000 1.175 21 A CA 1.128 53.249 52.037 0.140 0.000 0.628 21 A CB -1.073 18.017 19.000 0.150 0.000 0.814 21 A HN 0.463 nan 8.150 nan 0.000 0.444 22 W N 0.884 122.198 121.300 0.022 0.000 2.402 22 W HA -0.132 4.527 4.660 -0.002 0.000 0.286 22 W C 1.737 178.266 176.519 0.017 0.000 1.221 22 W CA 1.648 59.003 57.345 0.016 0.000 1.257 22 W CB -0.087 29.382 29.460 0.015 0.000 1.120 22 W HN 0.358 nan 8.180 nan 0.000 0.551 23 K N -0.233 120.232 120.400 0.109 0.000 2.152 23 K HA -0.199 4.119 4.320 -0.003 0.000 0.206 23 K C 1.701 178.255 176.600 -0.077 0.000 1.048 23 K CA 1.703 58.000 56.287 0.016 0.000 0.933 23 K CB -0.375 32.157 32.500 0.053 0.000 0.721 23 K HN 0.052 nan 8.250 nan 0.000 0.447 24 V N 1.264 121.135 119.914 -0.070 0.000 2.331 24 V HA -0.161 3.957 4.120 -0.003 0.000 0.242 24 V C 2.130 178.108 176.094 -0.193 0.000 1.034 24 V CA 1.252 63.495 62.300 -0.095 0.000 1.027 24 V CB -0.362 31.435 31.823 -0.043 0.000 0.667 24 V HN 0.218 nan 8.190 nan 0.000 0.457 25 L N 1.233 122.297 121.223 -0.264 0.000 2.042 25 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 25 L C 2.657 179.146 176.870 -0.635 0.000 1.076 25 L CA 1.970 56.565 54.840 -0.409 0.000 0.749 25 L CB -0.858 40.953 42.059 -0.413 0.000 0.893 25 L HN 0.550 nan 8.230 nan 0.000 0.432 26 S N -1.096 114.050 115.700 -0.924 0.000 2.474 26 S HA -0.076 4.392 4.470 -0.003 0.000 0.235 26 S C 1.593 175.977 174.600 -0.360 0.000 0.997 26 S CA 0.594 58.315 58.200 -0.798 0.000 0.949 26 S CB -0.128 62.577 63.200 -0.824 0.000 0.766 26 S HN 0.280 nan 8.310 nan 0.000 0.517 27 K N 0.828 121.065 120.400 -0.273 0.000 2.397 27 K HA 0.322 4.640 4.320 -0.003 0.000 0.202 27 K C 1.228 177.749 176.600 -0.130 0.000 1.022 27 K CA 0.457 56.651 56.287 -0.155 0.000 1.141 27 K CB -0.061 32.373 32.500 -0.109 0.000 0.857 27 K HN 0.546 nan 8.250 nan 0.000 0.514 28 G N 0.979 109.682 108.800 -0.161 0.000 2.159 28 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.256 28 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.256 28 G C 0.575 175.418 174.900 -0.094 0.000 0.977 28 G CA 0.076 45.107 45.100 -0.115 0.000 0.652 28 G HN 0.521 nan 8.290 nan 0.000 0.531 29 G N -0.270 108.467 108.800 -0.105 0.000 2.667 29 G HA2 0.452 4.410 3.960 -0.003 0.000 0.250 29 G HA3 0.452 4.410 3.960 -0.003 0.000 0.250 29 G C 0.328 175.191 174.900 -0.062 0.000 1.212 29 G CA -0.134 44.922 45.100 -0.074 0.000 0.874 29 G HN 0.508 nan 8.290 nan 0.000 0.561 30 K N 0.477 120.854 120.400 -0.038 0.000 2.326 30 K HA 0.279 4.597 4.320 -0.003 0.000 0.275 30 K C 1.427 178.014 176.600 -0.021 0.000 1.018 30 K CA 0.166 56.438 56.287 -0.026 0.000 0.962 30 K CB 1.294 33.786 32.500 -0.013 0.000 0.953 30 K HN 0.432 nan 8.250 nan 0.000 0.475 31 A N 3.346 126.156 122.820 -0.016 0.000 1.948 31 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 31 A C 1.981 179.568 177.584 0.005 0.000 1.177 31 A CA 1.462 53.496 52.037 -0.005 0.000 0.636 31 A CB -0.435 18.564 19.000 -0.003 0.000 0.815 31 A HN 0.729 nan 8.150 nan 0.000 0.449 32 L N 0.190 121.415 121.223 0.004 0.000 2.012 32 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 32 L C 1.765 178.646 176.870 0.018 0.000 1.073 32 L CA 2.590 57.437 54.840 0.012 0.000 0.748 32 L CB -0.646 41.420 42.059 0.012 0.000 0.891 32 L HN 0.388 nan 8.230 nan 0.000 0.431 33 D N -0.438 119.970 120.400 0.012 0.000 2.117 33 D HA -0.140 4.498 4.640 -0.003 0.000 0.198 33 D C 2.146 178.458 176.300 0.021 0.000 0.982 33 D CA 1.457 55.467 54.000 0.016 0.000 0.828 33 D CB -0.083 40.719 40.800 0.004 0.000 0.967 33 D HN 0.508 nan 8.370 nan 0.000 0.464 34 A N 1.099 123.929 122.820 0.016 0.000 1.877 34 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 34 A C 2.523 180.137 177.584 0.050 0.000 1.186 34 A CA 2.212 54.266 52.037 0.029 0.000 0.620 34 A CB -0.898 18.115 19.000 0.021 0.000 0.822 34 A HN 0.236 nan 8.150 nan 0.000 0.443 35 V N -1.739 118.202 119.914 0.045 0.000 2.548 35 V HA -0.183 3.935 4.120 -0.003 0.000 0.249 35 V C 2.104 178.231 176.094 0.055 0.000 1.055 35 V CA 2.360 64.692 62.300 0.053 0.000 1.065 35 V CB -0.831 31.018 31.823 0.043 0.000 0.681 35 V HN 0.688 nan 8.190 nan 0.000 0.462 36 E N 0.508 120.738 120.200 0.049 0.000 2.028 36 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 36 E C 2.225 178.859 176.600 0.058 0.000 0.988 36 E CA 1.188 57.620 56.400 0.053 0.000 0.799 36 E CB -0.079 29.653 29.700 0.053 0.000 0.755 36 E HN 0.473 nan 8.360 nan 0.000 0.447 37 K N 0.196 120.628 120.400 0.054 0.000 2.063 37 K HA -0.112 4.206 4.320 -0.003 0.000 0.208 37 K C 2.157 178.799 176.600 0.069 0.000 1.048 37 K CA 1.214 57.535 56.287 0.057 0.000 0.928 37 K CB -0.845 31.685 32.500 0.050 0.000 0.713 37 K HN 0.311 nan 8.250 nan 0.000 0.442 38 G N 1.405 110.252 108.800 0.078 0.000 2.446 38 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 38 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 38 G C 1.651 176.609 174.900 0.097 0.000 1.168 38 G CA 1.510 46.667 45.100 0.096 0.000 0.771 38 G HN 0.268 nan 8.290 nan 0.000 0.551 39 V N -1.573 118.392 119.914 0.085 0.000 2.719 39 V HA 0.134 4.252 4.120 -0.003 0.000 0.252 39 V C 2.505 178.634 176.094 0.057 0.000 1.065 39 V CA 1.508 63.856 62.300 0.080 0.000 1.086 39 V CB -0.543 31.325 31.823 0.075 0.000 0.700 39 V HN 0.263 nan 8.190 nan 0.000 0.467 40 R N -0.093 120.442 120.500 0.058 0.000 2.127 40 R HA -0.085 4.253 4.340 -0.003 0.000 0.238 40 R C 2.264 178.592 176.300 0.047 0.000 1.134 40 R CA 1.817 57.948 56.100 0.052 0.000 0.975 40 R CB -0.625 29.709 30.300 0.058 0.000 0.865 40 R HN 0.548 nan 8.270 nan 0.000 0.447 41 L N 0.593 121.850 121.223 0.057 0.000 2.013 41 L HA -0.203 4.135 4.340 -0.003 0.000 0.212 41 L C 1.977 178.866 176.870 0.033 0.000 1.073 41 L CA 1.721 56.595 54.840 0.056 0.000 0.753 41 L CB -0.251 41.858 42.059 0.083 0.000 0.890 41 L HN -0.073 nan 8.230 nan 0.000 0.432 42 V N -0.578 119.344 119.914 0.012 0.000 2.453 42 V HA -0.209 3.909 4.120 -0.003 0.000 0.247 42 V C 2.430 178.483 176.094 -0.069 0.000 1.048 42 V CA 1.793 64.049 62.300 -0.073 0.000 1.049 42 V CB -0.720 31.012 31.823 -0.151 0.000 0.672 42 V HN 0.485 nan 8.190 nan 0.000 0.457 43 E N 0.204 120.392 120.200 -0.020 0.000 2.110 43 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 43 E C 1.891 178.526 176.600 0.059 0.000 0.988 43 E CA 1.491 57.894 56.400 0.006 0.000 0.804 43 E CB -0.174 29.538 29.700 0.020 0.000 0.745 43 E HN 0.583 nan 8.360 nan 0.000 0.458 44 D N 0.834 121.270 120.400 0.061 0.000 2.183 44 D HA -0.092 4.545 4.640 -0.003 0.000 0.203 44 D C 0.477 176.873 176.300 0.161 0.000 0.969 44 D CA 0.759 54.819 54.000 0.100 0.000 0.842 44 D CB -0.248 40.589 40.800 0.062 0.000 0.957 44 D HN 0.021 nan 8.370 nan 0.000 0.484 45 D N 0.688 121.130 120.400 0.071 0.000 2.339 45 D HA 0.018 4.656 4.640 -0.003 0.000 0.256 45 D C -1.540 174.730 176.300 -0.050 0.000 1.214 45 D CA -1.870 52.145 54.000 0.025 0.000 0.877 45 D CB 1.571 42.354 40.800 -0.028 0.000 1.111 45 D HN 0.008 nan 8.370 nan 0.000 0.478 46 P HA -0.114 nan 4.420 nan 0.000 0.226 46 P C 0.962 178.106 177.300 -0.261 0.000 1.153 46 P CA 0.912 63.767 63.100 -0.408 0.000 0.777 46 P CB -0.023 31.315 31.700 -0.603 0.000 0.794 47 T N -4.143 110.316 114.554 -0.157 0.000 3.148 47 T HA 0.056 4.404 4.350 -0.003 0.000 0.253 47 T C 0.724 175.347 174.700 -0.127 0.000 1.134 47 T CA 0.241 62.267 62.100 -0.123 0.000 1.051 47 T CB -0.402 68.419 68.868 -0.080 0.000 0.959 47 T HN -0.106 nan 8.240 nan 0.000 0.525 48 E N 2.042 122.143 120.200 -0.165 0.000 2.028 48 E HA 0.283 4.631 4.350 -0.003 0.000 0.266 48 E C 0.555 177.021 176.600 -0.224 0.000 0.962 48 E CA -0.399 55.861 56.400 -0.233 0.000 0.784 48 E CB 0.839 30.336 29.700 -0.339 0.000 1.114 48 E HN 0.307 nan 8.360 nan 0.000 0.414 49 R N 0.564 120.953 120.500 -0.186 0.000 2.323 49 R HA -0.009 4.329 4.340 -0.003 0.000 0.198 49 R C 1.223 177.427 176.300 -0.160 0.000 0.988 49 R CA 0.289 56.292 56.100 -0.161 0.000 1.041 49 R CB -0.125 30.100 30.300 -0.125 0.000 0.926 49 R HN 0.253 nan 8.270 nan 0.000 0.476 50 S N -1.415 114.171 115.700 -0.190 0.000 2.650 50 S HA 0.250 4.718 4.470 -0.003 0.000 0.240 50 S C 0.210 174.721 174.600 -0.149 0.000 1.007 50 S CA -0.541 57.562 58.200 -0.161 0.000 0.984 50 S CB 0.593 63.700 63.200 -0.156 0.000 0.910 50 S HN -0.098 nan 8.310 nan 0.000 0.509 51 V N 1.179 120.990 119.914 -0.171 0.000 2.668 51 V HA 0.727 4.845 4.120 -0.003 0.000 0.304 51 V C 1.088 177.130 176.094 -0.087 0.000 1.071 51 V CA -0.229 61.992 62.300 -0.131 0.000 0.894 51 V CB 0.672 32.385 31.823 -0.183 0.000 1.008 51 V HN 0.577 nan 8.190 nan 0.000 0.425 52 G N 3.718 112.490 108.800 -0.046 0.000 2.652 52 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.318 52 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.318 52 G C -0.020 174.912 174.900 0.054 0.000 1.295 52 G CA 0.980 46.082 45.100 0.003 0.000 0.999 52 G HN 1.355 nan 8.290 nan 0.000 0.548 53 Y N 2.953 123.217 120.300 -0.059 0.000 2.721 53 Y HA 0.337 4.885 4.550 -0.003 0.000 0.329 53 Y C 1.603 177.465 175.900 -0.063 0.000 1.211 53 Y CA 1.070 59.140 58.100 -0.050 0.000 1.512 53 Y CB 0.249 38.690 38.460 -0.032 0.000 1.249 53 Y HN 2.155 nan 8.280 nan 0.000 0.549 54 G N 3.219 111.852 108.800 -0.278 0.000 2.175 54 G HA2 -0.219 3.738 3.960 -0.003 0.000 0.244 54 G HA3 -0.219 3.738 3.960 -0.003 0.000 0.244 54 G C 0.560 175.350 174.900 -0.183 0.000 0.982 54 G CA -0.025 44.870 45.100 -0.342 0.000 0.641 54 G HN 1.282 nan 8.290 nan 0.000 0.527 55 G N 0.159 108.884 108.800 -0.126 0.000 2.441 55 G HA2 0.466 4.424 3.960 -0.003 0.000 0.243 55 G HA3 0.466 4.424 3.960 -0.003 0.000 0.243 55 G C 0.412 175.235 174.900 -0.129 0.000 1.281 55 G CA -0.312 44.715 45.100 -0.122 0.000 0.854 55 G HN 0.583 nan 8.290 nan 0.000 0.560 56 R N 2.974 123.394 120.500 -0.134 0.000 2.537 56 R HA 0.155 4.493 4.340 -0.003 0.000 0.280 56 R C -1.802 174.384 176.300 -0.190 0.000 1.058 56 R CA -0.942 55.073 56.100 -0.141 0.000 1.057 56 R CB 0.526 30.745 30.300 -0.134 0.000 0.973 56 R HN 0.467 nan 8.270 nan 0.000 0.438 57 P HA -0.004 nan 4.420 nan 0.000 0.275 57 P C -0.863 176.224 177.300 -0.355 0.000 1.266 57 P CA -0.429 62.467 63.100 -0.340 0.000 0.793 57 P CB 0.450 31.832 31.700 -0.531 0.000 1.074 58 D N -0.963 119.236 120.400 -0.335 0.000 2.398 58 D HA 0.011 4.649 4.640 -0.003 0.000 0.247 58 D C 1.338 177.457 176.300 -0.301 0.000 1.227 58 D CA -0.541 53.288 54.000 -0.285 0.000 0.980 58 D CB 0.253 40.933 40.800 -0.201 0.000 1.106 58 D HN 0.413 nan 8.370 nan 0.000 0.493 59 R N -0.614 119.752 120.500 -0.224 0.000 2.303 59 R HA -0.119 4.219 4.340 -0.003 0.000 0.225 59 R C -0.232 176.323 176.300 0.424 0.000 1.114 59 R CA 1.059 57.153 56.100 -0.011 0.000 1.007 59 R CB -0.397 29.710 30.300 -0.322 0.000 0.861 59 R HN 0.305 nan 8.270 nan 0.000 0.471 60 D N -0.035 120.457 120.400 0.154 0.000 2.363 60 D HA 0.133 4.771 4.640 -0.003 0.000 0.214 60 D C 0.847 177.040 176.300 -0.178 0.000 1.093 60 D CA 0.773 54.929 54.000 0.260 0.000 0.837 60 D CB 0.977 41.882 40.800 0.175 0.000 0.948 60 D HN 0.507 nan 8.370 nan 0.000 0.507 61 G N 1.539 109.778 108.800 -0.935 0.000 2.157 61 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.248 61 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.248 61 G C 0.326 174.774 174.900 -0.753 0.000 0.979 61 G CA -0.390 43.681 45.100 -1.714 0.000 0.650 61 G HN 0.282 nan 8.290 nan 0.000 0.529 62 R N -0.090 120.131 120.500 -0.465 0.000 2.294 62 R HA 0.520 4.857 4.340 -0.003 0.000 0.319 62 R C 0.016 176.147 176.300 -0.280 0.000 0.984 62 R CA -0.668 55.251 56.100 -0.302 0.000 0.861 62 R CB 2.037 32.216 30.300 -0.202 0.000 1.104 62 R HN 0.065 nan 8.270 nan 0.000 0.451 63 V N 3.545 123.312 119.914 -0.245 0.000 2.389 63 V HA 0.143 4.260 4.120 -0.003 0.000 0.264 63 V C 0.416 176.395 176.094 -0.191 0.000 1.049 63 V CA -0.197 61.983 62.300 -0.201 0.000 0.932 63 V CB 0.763 32.497 31.823 -0.147 0.000 1.011 63 V HN 0.874 nan 8.190 nan 0.000 0.475 64 T N 4.512 118.966 114.554 -0.166 0.000 2.812 64 T HA 0.761 5.109 4.350 -0.003 0.000 0.282 64 T C -0.778 173.855 174.700 -0.110 0.000 0.990 64 T CA -0.688 61.327 62.100 -0.141 0.000 0.960 64 T CB 1.172 69.963 68.868 -0.128 0.000 0.948 64 T HN 0.289 nan 8.240 nan 0.000 0.438 65 L N 2.588 123.754 121.223 -0.095 0.000 2.334 65 L HA 0.700 5.038 4.340 -0.003 0.000 0.272 65 L C -0.590 176.244 176.870 -0.059 0.000 1.020 65 L CA -1.111 53.685 54.840 -0.073 0.000 0.812 65 L CB 1.487 43.507 42.059 -0.065 0.000 1.264 65 L HN 0.657 nan 8.230 nan 0.000 0.439 66 D N 1.554 121.927 120.400 -0.045 0.000 2.780 66 D HA 0.779 5.417 4.640 -0.003 0.000 0.242 66 D C -0.903 175.386 176.300 -0.020 0.000 1.135 66 D CA -0.213 53.768 54.000 -0.032 0.000 0.859 66 D CB 2.459 43.243 40.800 -0.026 0.000 1.530 66 D HN 0.672 nan 8.370 nan 0.000 0.493 67 A N 0.459 123.270 122.820 -0.015 0.000 2.605 67 A HA 0.724 5.042 4.320 -0.003 0.000 0.294 67 A C -0.889 176.695 177.584 0.000 0.000 1.062 67 A CA -0.777 51.258 52.037 -0.004 0.000 0.682 67 A CB 0.948 19.943 19.000 -0.008 0.000 1.278 67 A HN 0.897 nan 8.150 nan 0.000 0.410 68 C N 0.445 119.750 119.300 0.009 0.000 3.173 68 C HA 0.937 5.395 4.460 -0.003 0.000 0.310 68 C C -0.854 174.146 174.990 0.016 0.000 1.306 68 C CA -0.745 58.280 59.018 0.011 0.000 1.426 68 C CB 0.624 28.370 27.740 0.009 0.000 1.800 68 C HN 1.326 nan 8.230 nan 0.000 0.470 69 I N 1.773 122.354 120.570 0.017 0.000 2.802 69 I HA 0.752 4.920 4.170 -0.003 0.000 0.298 69 I C -1.278 174.844 176.117 0.009 0.000 1.176 69 I CA -1.050 60.261 61.300 0.017 0.000 1.025 69 I CB 2.051 40.068 38.000 0.028 0.000 1.243 69 I HN 1.039 nan 8.210 nan 0.000 0.424 70 M N 6.437 126.034 119.600 -0.004 0.000 2.277 70 M HA 0.325 4.803 4.480 -0.003 0.000 0.282 70 M C -1.723 174.556 176.300 -0.034 0.000 1.074 70 M CA -0.498 54.787 55.300 -0.025 0.000 0.954 70 M CB 1.458 34.027 32.600 -0.053 0.000 1.672 70 M HN 0.678 nan 8.290 nan 0.000 0.471 71 D N 3.269 123.652 120.400 -0.029 0.000 2.496 71 D HA 0.135 4.772 4.640 -0.003 0.000 0.283 71 D C 0.599 176.867 176.300 -0.054 0.000 1.214 71 D CA -0.013 53.972 54.000 -0.025 0.000 1.089 71 D CB 0.191 40.991 40.800 0.000 0.000 1.141 71 D HN 0.655 nan 8.370 nan 0.000 0.580 72 E N -0.794 119.387 120.200 -0.031 0.000 2.511 72 E HA -0.128 4.220 4.350 -0.003 0.000 0.196 72 E C -0.031 176.560 176.600 -0.015 0.000 1.066 72 E CA 0.403 56.782 56.400 -0.035 0.000 0.871 72 E CB -0.502 29.189 29.700 -0.014 0.000 0.863 72 E HN 0.391 nan 8.360 nan 0.000 0.520 73 N N -0.620 118.089 118.700 0.014 0.000 2.517 73 N HA 0.088 4.826 4.740 -0.003 0.000 0.285 73 N C -1.197 174.433 175.510 0.200 0.000 1.528 73 N CA -0.468 52.640 53.050 0.097 0.000 0.892 73 N CB -0.369 38.163 38.487 0.076 0.000 1.356 73 N HN 0.086 nan 8.380 nan 0.000 0.495 74 Y N -1.814 118.490 120.300 0.007 0.000 4.668 74 Y HA -0.324 4.224 4.550 -0.003 0.000 0.234 74 Y C -0.206 175.698 175.900 0.007 0.000 1.056 74 Y CA 0.399 58.503 58.100 0.006 0.000 2.025 74 Y CB -1.684 36.779 38.460 0.004 0.000 1.613 74 Y HN 0.317 nan 8.280 nan 0.000 0.653 75 N N 1.699 120.465 118.700 0.110 0.000 2.499 75 N HA 0.652 5.390 4.740 -0.003 0.000 0.281 75 N C 0.008 175.549 175.510 0.051 0.000 1.098 75 N CA 0.402 53.497 53.050 0.076 0.000 0.979 75 N CB 1.278 39.797 38.487 0.054 0.000 1.121 75 N HN 0.480 nan 8.380 nan 0.000 0.466 76 I N -2.654 117.947 120.570 0.051 0.000 2.865 76 I HA 0.834 5.002 4.170 -0.003 0.000 0.302 76 I C -0.087 176.050 176.117 0.032 0.000 1.140 76 I CA -1.157 60.165 61.300 0.037 0.000 1.021 76 I CB 2.487 40.514 38.000 0.044 0.000 1.233 76 I HN 0.371 nan 8.210 nan 0.000 0.427 77 G N 1.250 110.066 108.800 0.027 0.000 2.706 77 G HA2 0.638 4.596 3.960 -0.003 0.000 0.297 77 G HA3 0.638 4.596 3.960 -0.003 0.000 0.297 77 G C -1.808 173.102 174.900 0.017 0.000 1.403 77 G CA -0.611 44.504 45.100 0.025 0.000 0.954 77 G HN 0.829 nan 8.290 nan 0.000 0.500 78 S N -0.529 115.176 115.700 0.007 0.000 2.533 78 S HA 0.739 5.206 4.470 -0.003 0.000 0.271 78 S C -0.903 173.692 174.600 -0.008 0.000 1.143 78 S CA -0.184 58.016 58.200 0.000 0.000 0.891 78 S CB 1.601 64.799 63.200 -0.002 0.000 1.105 78 S HN 1.918 nan 8.310 nan 0.000 0.468 79 V N 1.095 121.002 119.914 -0.012 0.000 2.709 79 V HA 1.060 5.177 4.120 -0.003 0.000 0.308 79 V C -0.263 175.816 176.094 -0.025 0.000 1.062 79 V CA -0.480 61.809 62.300 -0.018 0.000 0.901 79 V CB 0.942 32.752 31.823 -0.023 0.000 1.003 79 V HN 1.416 nan 8.190 nan 0.000 0.425 80 A N 2.394 125.196 122.820 -0.029 0.000 2.475 80 A HA 0.732 5.050 4.320 -0.003 0.000 0.301 80 A C 0.242 177.801 177.584 -0.040 0.000 1.059 80 A CA -0.031 51.986 52.037 -0.033 0.000 0.710 80 A CB 1.378 20.360 19.000 -0.029 0.000 1.288 80 A HN 2.523 nan 8.150 nan 0.000 0.408 81 C N 1.292 120.562 119.300 -0.050 0.000 4.056 81 C HA -0.126 4.332 4.460 -0.003 0.000 0.302 81 C C 0.327 175.278 174.990 -0.065 0.000 1.356 81 C CA 1.213 60.194 59.018 -0.061 0.000 2.074 81 C CB -2.583 25.126 27.740 -0.052 0.000 1.328 81 C HN 0.911 nan 8.230 nan 0.000 0.684 82 M N 1.995 121.553 119.600 -0.071 0.000 2.268 82 M HA 0.518 4.996 4.480 -0.003 0.000 0.344 82 M C 0.136 176.368 176.300 -0.114 0.000 1.106 82 M CA -0.056 55.200 55.300 -0.073 0.000 1.010 82 M CB 0.856 33.420 32.600 -0.060 0.000 1.649 82 M HN 0.505 nan 8.290 nan 0.000 0.443 83 E N 2.073 122.182 120.200 -0.150 0.000 2.222 83 E HA 0.299 4.647 4.350 -0.003 0.000 0.267 83 E C -0.364 176.097 176.600 -0.231 0.000 0.963 83 E CA -0.553 55.658 56.400 -0.315 0.000 0.837 83 E CB 0.860 30.223 29.700 -0.562 0.000 1.183 83 E HN 0.891 nan 8.360 nan 0.000 0.403 84 H N -0.763 118.289 119.070 -0.030 0.000 3.631 84 H HA -0.175 4.379 4.556 -0.003 0.000 0.202 84 H C -0.163 175.149 175.328 -0.026 0.000 1.029 84 H CA 0.824 56.857 56.048 -0.024 0.000 1.208 84 H CB -1.087 28.664 29.762 -0.019 0.000 1.124 84 H HN 0.303 nan 8.280 nan 0.000 0.329 85 I N 1.861 122.455 120.570 0.041 0.000 2.355 85 I HA 0.099 4.267 4.170 -0.003 0.000 0.288 85 I C 1.651 177.762 176.117 -0.010 0.000 0.999 85 I CA -0.257 61.048 61.300 0.008 0.000 1.163 85 I CB 1.681 39.639 38.000 -0.070 0.000 1.316 85 I HN 0.045 nan 8.210 nan 0.000 0.454 86 K N 5.485 125.891 120.400 0.009 0.000 2.211 86 K HA 0.009 4.327 4.320 -0.003 0.000 0.203 86 K C 0.287 176.896 176.600 0.016 0.000 1.050 86 K CA 1.310 57.601 56.287 0.006 0.000 0.945 86 K CB 0.320 32.799 32.500 -0.035 0.000 0.732 86 K HN 0.510 nan 8.250 nan 0.000 0.451 87 N N 1.562 120.276 118.700 0.023 0.000 2.918 87 N HA 0.114 4.851 4.740 -0.003 0.000 0.270 87 N C -2.348 173.128 175.510 -0.057 0.000 1.536 87 N CA -1.211 51.855 53.050 0.026 0.000 0.877 87 N CB 1.630 40.185 38.487 0.113 0.000 1.190 87 N HN 0.168 nan 8.380 nan 0.000 0.492 88 P HA -0.146 nan 4.420 nan 0.000 0.218 88 P C 1.618 178.874 177.300 -0.074 0.000 1.148 88 P CA 0.553 63.587 63.100 -0.109 0.000 0.822 88 P CB 0.706 32.364 31.700 -0.070 0.000 0.784 89 I N 0.319 120.875 120.570 -0.023 0.000 2.361 89 I HA -0.188 3.980 4.170 -0.003 0.000 0.251 89 I C 2.064 178.195 176.117 0.023 0.000 1.133 89 I CA 1.625 62.929 61.300 0.008 0.000 1.413 89 I CB -0.667 37.351 38.000 0.030 0.000 1.073 89 I HN -0.166 nan 8.210 nan 0.000 0.424 90 S N -0.736 114.986 115.700 0.036 0.000 2.414 90 S HA -0.049 4.419 4.470 -0.003 0.000 0.227 90 S C 2.011 176.643 174.600 0.055 0.000 1.022 90 S CA 1.135 59.410 58.200 0.125 0.000 0.958 90 S CB -0.200 63.180 63.200 0.301 0.000 0.797 90 S HN 0.344 nan 8.310 nan 0.000 0.493 91 V N 2.058 121.818 119.914 -0.256 0.000 2.453 91 V HA -0.119 3.999 4.120 -0.003 0.000 0.247 91 V C 2.639 178.746 176.094 0.021 0.000 1.048 91 V CA 1.533 63.630 62.300 -0.339 0.000 1.049 91 V CB -1.152 30.379 31.823 -0.487 0.000 0.672 91 V HN 0.520 nan 8.190 nan 0.000 0.457 92 A N 0.348 123.170 122.820 0.003 0.000 1.933 92 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 92 A C 2.401 180.033 177.584 0.080 0.000 1.175 92 A CA 2.075 54.138 52.037 0.043 0.000 0.628 92 A CB -0.562 18.449 19.000 0.018 0.000 0.814 92 A HN 0.501 nan 8.150 nan 0.000 0.444 93 R N -0.406 120.148 120.500 0.089 0.000 2.120 93 R HA -0.061 4.277 4.340 -0.003 0.000 0.234 93 R C 2.160 178.550 176.300 0.150 0.000 1.123 93 R CA 1.387 57.550 56.100 0.104 0.000 0.975 93 R CB -0.352 30.010 30.300 0.103 0.000 0.866 93 R HN 0.431 nan 8.270 nan 0.000 0.446 94 A N 0.109 123.065 122.820 0.226 0.000 1.929 94 A HA -0.034 4.284 4.320 -0.003 0.000 0.216 94 A C 2.198 180.013 177.584 0.384 0.000 1.176 94 A CA 1.126 53.363 52.037 0.333 0.000 0.628 94 A CB -0.344 18.893 19.000 0.395 0.000 0.816 94 A HN 0.207 nan 8.150 nan 0.000 0.444 95 V N -0.007 120.087 119.914 0.300 0.000 2.287 95 V HA -0.351 3.766 4.120 -0.003 0.000 0.248 95 V C 2.598 178.694 176.094 0.004 0.000 1.053 95 V CA 2.449 64.740 62.300 -0.015 0.000 1.027 95 V CB -0.665 31.127 31.823 -0.053 0.000 0.646 95 V HN 0.750 nan 8.190 nan 0.000 0.447 96 M N -0.172 119.460 119.600 0.054 0.000 2.086 96 M HA -0.232 4.246 4.480 -0.003 0.000 0.261 96 M C 2.097 178.425 176.300 0.046 0.000 1.067 96 M CA 2.149 57.474 55.300 0.042 0.000 1.116 96 M CB -0.148 32.482 32.600 0.050 0.000 1.348 96 M HN 0.383 nan 8.290 nan 0.000 0.407 97 E N -0.640 119.607 120.200 0.078 0.000 2.250 97 E HA -0.060 4.288 4.350 -0.003 0.000 0.192 97 E C 1.169 177.816 176.600 0.077 0.000 0.986 97 E CA 0.483 56.926 56.400 0.072 0.000 0.849 97 E CB 0.305 30.054 29.700 0.082 0.000 0.797 97 E HN 0.373 nan 8.360 nan 0.000 0.482 98 K N 0.566 121.038 120.400 0.121 0.000 2.374 98 K HA 0.116 4.433 4.320 -0.003 0.000 0.202 98 K C 0.637 177.275 176.600 0.063 0.000 1.040 98 K CA 0.336 56.707 56.287 0.139 0.000 1.085 98 K CB 1.170 33.841 32.500 0.286 0.000 0.873 98 K HN 0.147 nan 8.250 nan 0.000 0.539 99 T N -1.882 112.646 114.554 -0.043 0.000 2.887 99 T HA 0.450 4.798 4.350 -0.003 0.000 0.292 99 T C -2.470 172.109 174.700 -0.203 0.000 1.087 99 T CA -1.423 60.576 62.100 -0.169 0.000 1.009 99 T CB 2.642 71.321 68.868 -0.316 0.000 1.203 99 T HN -0.221 nan 8.240 nan 0.000 0.518 100 P HA 0.284 nan 4.420 nan 0.000 0.261 100 P C -0.421 176.671 177.300 -0.347 0.000 1.352 100 P CA -0.043 62.857 63.100 -0.334 0.000 0.891 100 P CB -0.022 31.457 31.700 -0.368 0.000 1.383 101 H N -0.153 118.865 119.070 -0.087 0.000 2.693 101 H HA 0.320 4.874 4.556 -0.004 0.000 0.348 101 H C 1.174 176.454 175.328 -0.080 0.000 1.222 101 H CA -0.549 55.446 56.048 -0.088 0.000 1.270 101 H CB 2.175 31.863 29.762 -0.122 0.000 1.798 101 H HN -0.232 nan 8.280 nan 0.000 0.592 102 V N -2.443 117.520 119.914 0.082 0.000 3.485 102 V HA 0.398 4.516 4.120 -0.003 0.000 0.280 102 V C 0.409 176.506 176.094 0.004 0.000 1.495 102 V CA 0.069 62.385 62.300 0.028 0.000 1.018 102 V CB 0.525 32.367 31.823 0.033 0.000 0.818 102 V HN 0.472 nan 8.190 nan 0.000 0.436 103 M N 1.651 121.243 119.600 -0.013 0.000 2.224 103 M HA 0.627 5.105 4.480 -0.003 0.000 0.281 103 M C -2.406 173.850 176.300 -0.072 0.000 1.025 103 M CA -0.416 54.861 55.300 -0.038 0.000 0.954 103 M CB 2.243 34.824 32.600 -0.032 0.000 1.639 103 M HN 0.188 nan 8.290 nan 0.000 0.461 104 L N 5.598 126.781 121.223 -0.066 0.000 2.362 104 L HA 0.904 5.242 4.340 -0.003 0.000 0.271 104 L C -0.609 176.237 176.870 -0.040 0.000 1.002 104 L CA -1.065 53.733 54.840 -0.070 0.000 0.818 104 L CB 2.083 44.099 42.059 -0.073 0.000 1.298 104 L HN 0.609 nan 8.230 nan 0.000 0.420 105 V N -0.916 118.975 119.914 -0.038 0.000 3.102 105 V HA 1.000 5.118 4.120 -0.003 0.000 0.312 105 V C 0.446 176.528 176.094 -0.020 0.000 1.135 105 V CA 0.191 62.474 62.300 -0.029 0.000 1.022 105 V CB 1.161 32.964 31.823 -0.034 0.000 1.056 105 V HN 0.972 nan 8.190 nan 0.000 0.436 106 G N 1.636 110.422 108.800 -0.023 0.000 2.594 106 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.297 106 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.297 106 G C 0.355 175.254 174.900 -0.001 0.000 1.273 106 G CA 1.013 46.102 45.100 -0.018 0.000 0.974 106 G HN 1.034 nan 8.290 nan 0.000 0.552 107 D N 0.645 121.050 120.400 0.008 0.000 2.133 107 D HA -0.071 4.567 4.640 -0.003 0.000 0.195 107 D C 2.572 178.896 176.300 0.039 0.000 0.997 107 D CA 2.290 56.305 54.000 0.026 0.000 0.840 107 D CB -1.072 39.743 40.800 0.026 0.000 0.947 107 D HN 0.741 nan 8.370 nan 0.000 0.452 108 G N 0.588 109.407 108.800 0.032 0.000 2.432 108 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.219 108 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.219 108 G C 1.700 176.653 174.900 0.088 0.000 1.135 108 G CA 1.196 46.327 45.100 0.051 0.000 0.767 108 G HN 0.412 nan 8.290 nan 0.000 0.550 109 A N 0.473 123.331 122.820 0.063 0.000 1.898 109 A HA 0.089 4.407 4.320 -0.003 0.000 0.216 109 A C 2.331 179.978 177.584 0.105 0.000 1.181 109 A CA 1.643 53.734 52.037 0.091 0.000 0.620 109 A CB -0.442 18.576 19.000 0.029 0.000 0.819 109 A HN 0.457 nan 8.150 nan 0.000 0.442 110 L N 0.334 121.594 121.223 0.061 0.000 2.017 110 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 110 L C 2.138 179.050 176.870 0.070 0.000 1.073 110 L CA 2.576 57.447 54.840 0.053 0.000 0.745 110 L CB -0.871 41.228 42.059 0.067 0.000 0.894 110 L HN 0.540 nan 8.230 nan 0.000 0.432 111 E N -1.111 119.144 120.200 0.091 0.000 2.085 111 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 111 E C 2.049 178.728 176.600 0.132 0.000 0.994 111 E CA 1.710 58.168 56.400 0.097 0.000 0.801 111 E CB -0.445 29.314 29.700 0.098 0.000 0.743 111 E HN 0.564 nan 8.360 nan 0.000 0.453 112 F N 1.528 121.496 119.950 0.030 0.000 2.146 112 F HA -0.113 4.412 4.527 -0.004 0.000 0.298 112 F C 2.187 178.029 175.800 0.069 0.000 1.096 112 F CA 1.287 59.313 58.000 0.044 0.000 1.275 112 F CB -0.529 38.491 39.000 0.032 0.000 1.008 112 F HN -0.052 nan 8.300 nan 0.000 0.480 113 A N 1.148 123.876 122.820 -0.153 0.000 1.892 113 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 113 A C 2.352 179.948 177.584 0.019 0.000 1.188 113 A CA 2.126 54.044 52.037 -0.198 0.000 0.631 113 A CB -1.353 17.528 19.000 -0.200 0.000 0.822 113 A HN 0.517 nan 8.150 nan 0.000 0.447 114 L N 0.412 121.643 121.223 0.013 0.000 2.042 114 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 114 L C 3.004 179.865 176.870 -0.015 0.000 1.076 114 L CA 1.710 56.566 54.840 0.027 0.000 0.749 114 L CB -0.653 41.421 42.059 0.024 0.000 0.893 114 L HN 0.638 nan 8.230 nan 0.000 0.432 115 S N -1.083 114.588 115.700 -0.048 0.000 2.419 115 S HA -0.184 4.283 4.470 -0.003 0.000 0.233 115 S C 1.778 176.311 174.600 -0.110 0.000 1.016 115 S CA 0.788 58.956 58.200 -0.054 0.000 0.974 115 S CB -0.205 62.992 63.200 -0.005 0.000 0.786 115 S HN 0.412 nan 8.310 nan 0.000 0.492 116 Q N 0.511 120.201 119.800 -0.184 0.000 2.320 116 Q HA 0.294 4.632 4.340 -0.003 0.000 0.201 116 Q C 1.406 177.301 176.000 -0.175 0.000 0.910 116 Q CA 0.641 56.343 55.803 -0.169 0.000 0.946 116 Q CB 0.203 28.825 28.738 -0.193 0.000 1.062 116 Q HN 0.821 nan 8.270 nan 0.000 0.503 117 G N 0.411 109.135 108.800 -0.127 0.000 2.175 117 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.244 117 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.244 117 G C -0.076 174.683 174.900 -0.235 0.000 0.982 117 G CA -0.354 44.634 45.100 -0.186 0.000 0.641 117 G HN 0.273 nan 8.290 nan 0.000 0.527 118 F N 1.353 121.239 119.950 -0.107 0.000 2.459 118 F HA 0.544 5.069 4.527 -0.004 0.000 0.346 118 F C 1.064 176.825 175.800 -0.066 0.000 1.128 118 F CA -0.050 57.901 58.000 -0.082 0.000 1.268 118 F CB 0.763 39.713 39.000 -0.085 0.000 1.161 118 F HN -0.221 nan 8.300 nan 0.000 0.583 119 K N 2.034 122.498 120.400 0.107 0.000 2.138 119 K HA 0.240 4.558 4.320 -0.003 0.000 0.263 119 K C -0.512 176.115 176.600 0.046 0.000 0.965 119 K CA -0.918 55.392 56.287 0.040 0.000 0.868 119 K CB 1.676 34.171 32.500 -0.009 0.000 1.083 119 K HN 0.501 nan 8.250 nan 0.000 0.443 120 K N 2.563 122.973 120.400 0.016 0.000 2.379 120 K HA 0.062 4.380 4.320 -0.003 0.000 0.284 120 K C -0.553 176.034 176.600 -0.020 0.000 1.044 120 K CA 0.380 56.669 56.287 0.003 0.000 0.974 120 K CB 0.521 32.983 32.500 -0.063 0.000 0.962 120 K HN 0.472 nan 8.250 nan 0.000 0.474 121 E N 2.652 122.860 120.200 0.013 0.000 2.416 121 E HA 0.099 4.447 4.350 -0.003 0.000 0.273 121 E C -1.331 175.304 176.600 0.059 0.000 0.935 121 E CA -1.027 55.365 56.400 -0.014 0.000 0.784 121 E CB 1.727 31.382 29.700 -0.074 0.000 1.301 121 E HN 0.589 nan 8.360 nan 0.000 0.454 122 N N 1.768 120.493 118.700 0.042 0.000 2.420 122 N HA 0.144 4.882 4.740 -0.003 0.000 0.249 122 N C 0.447 176.043 175.510 0.144 0.000 1.033 122 N CA -0.095 53.024 53.050 0.115 0.000 0.944 122 N CB 0.462 39.001 38.487 0.086 0.000 1.113 122 N HN 0.394 nan 8.380 nan 0.000 0.502 123 L N 2.836 124.156 121.223 0.161 0.000 2.554 123 L HA 0.098 4.435 4.340 -0.003 0.000 0.226 123 L C 0.508 177.495 176.870 0.194 0.000 1.137 123 L CA 0.082 55.066 54.840 0.240 0.000 0.863 123 L CB -0.118 42.010 42.059 0.116 0.000 0.985 123 L HN 0.561 nan 8.230 nan 0.000 0.451 124 L N 1.885 123.174 121.223 0.111 0.000 2.342 124 L HA 0.179 4.517 4.340 -0.003 0.000 0.285 124 L C 0.799 177.702 176.870 0.056 0.000 1.095 124 L CA 0.028 54.890 54.840 0.037 0.000 0.843 124 L CB 0.602 42.663 42.059 0.002 0.000 1.201 124 L HN 0.066 nan 8.230 nan 0.000 0.445 125 T N 1.636 116.177 114.554 -0.022 0.000 2.828 125 T HA 0.460 4.808 4.350 -0.003 0.000 0.290 125 T C 1.383 176.083 174.700 -0.000 0.000 1.019 125 T CA -0.182 61.889 62.100 -0.048 0.000 1.031 125 T CB 1.188 69.937 68.868 -0.199 0.000 1.001 125 T HN 0.664 nan 8.240 nan 0.000 0.531 126 A N 0.258 123.084 122.820 0.012 0.000 1.940 126 A HA -0.101 4.217 4.320 -0.003 0.000 0.219 126 A C 2.297 179.897 177.584 0.028 0.000 1.176 126 A CA 1.884 53.941 52.037 0.032 0.000 0.631 126 A CB -1.089 17.928 19.000 0.029 0.000 0.814 126 A HN 1.052 nan 8.150 nan 0.000 0.446 127 E N -0.280 119.917 120.200 -0.005 0.000 2.077 127 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 127 E C 2.079 178.688 176.600 0.016 0.000 0.989 127 E CA 1.368 57.766 56.400 -0.004 0.000 0.800 127 E CB -0.131 29.547 29.700 -0.037 0.000 0.746 127 E HN 0.516 nan 8.360 nan 0.000 0.452 128 S N 0.439 116.137 115.700 -0.003 0.000 2.368 128 S HA -0.175 4.293 4.470 -0.003 0.000 0.224 128 S C 1.805 176.473 174.600 0.113 0.000 1.029 128 S CA 1.224 59.435 58.200 0.018 0.000 0.988 128 S CB -0.225 62.949 63.200 -0.043 0.000 0.838 128 S HN 0.379 nan 8.310 nan 0.000 0.462 129 E N 1.315 121.592 120.200 0.127 0.000 2.085 129 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 129 E C 2.067 178.824 176.600 0.261 0.000 0.994 129 E CA 1.226 57.779 56.400 0.255 0.000 0.801 129 E CB -0.085 29.734 29.700 0.198 0.000 0.743 129 E HN 0.391 nan 8.360 nan 0.000 0.453 130 K N 0.475 120.964 120.400 0.148 0.000 2.026 130 K HA -0.211 4.106 4.320 -0.003 0.000 0.208 130 K C 2.028 178.697 176.600 0.115 0.000 1.048 130 K CA 1.868 58.217 56.287 0.104 0.000 0.929 130 K CB -0.010 32.527 32.500 0.063 0.000 0.713 130 K HN 0.141 nan 8.250 nan 0.000 0.439 131 E N -0.565 119.711 120.200 0.128 0.000 2.110 131 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 131 E C 1.640 178.380 176.600 0.233 0.000 0.988 131 E CA 1.157 57.641 56.400 0.139 0.000 0.804 131 E CB -0.216 29.546 29.700 0.103 0.000 0.745 131 E HN 0.465 nan 8.360 nan 0.000 0.458 132 W N 2.348 123.697 121.300 0.083 0.000 2.335 132 W HA -0.196 4.461 4.660 -0.004 0.000 0.311 132 W C 1.659 178.313 176.519 0.224 0.000 1.213 132 W CA 1.506 58.934 57.345 0.140 0.000 1.274 132 W CB -0.158 29.351 29.460 0.082 0.000 1.148 132 W HN -0.168 nan 8.180 nan 0.000 0.498 133 K N -0.063 120.284 120.400 -0.088 0.000 2.097 133 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 133 K C 1.851 178.360 176.600 -0.151 0.000 1.049 133 K CA 1.950 58.052 56.287 -0.307 0.000 0.933 133 K CB -0.323 32.071 32.500 -0.176 0.000 0.717 133 K HN 0.281 nan 8.250 nan 0.000 0.442 134 E N -0.374 119.817 120.200 -0.014 0.000 2.150 134 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 134 E C 1.618 178.235 176.600 0.027 0.000 0.985 134 E CA 0.880 57.283 56.400 0.004 0.000 0.814 134 E CB -0.093 29.634 29.700 0.045 0.000 0.752 134 E HN 0.403 nan 8.360 nan 0.000 0.466 135 W N 1.334 122.597 121.300 -0.061 0.000 2.418 135 W HA -0.067 4.591 4.660 -0.004 0.000 0.292 135 W C 1.548 178.037 176.519 -0.051 0.000 1.213 135 W CA 0.971 58.302 57.345 -0.024 0.000 1.283 135 W CB -0.136 29.351 29.460 0.044 0.000 1.119 135 W HN -0.059 nan 8.180 nan 0.000 0.542 136 L N 0.980 122.087 121.223 -0.194 0.000 2.079 136 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 136 L C 2.642 179.298 176.870 -0.357 0.000 1.081 136 L CA 1.971 56.593 54.840 -0.363 0.000 0.752 136 L CB -0.890 40.965 42.059 -0.339 0.000 0.896 136 L HN 0.019 nan 8.230 nan 0.000 0.433 137 K N -0.022 120.221 120.400 -0.261 0.000 2.031 137 K HA -0.174 4.144 4.320 -0.003 0.000 0.205 137 K C 2.191 178.661 176.600 -0.216 0.000 1.049 137 K CA 1.906 58.073 56.287 -0.200 0.000 0.939 137 K CB -0.094 32.325 32.500 -0.135 0.000 0.717 137 K HN 0.371 nan 8.250 nan 0.000 0.438 138 T N -1.262 113.150 114.554 -0.236 0.000 2.821 138 T HA -0.116 4.232 4.350 -0.003 0.000 0.267 138 T C 2.132 176.654 174.700 -0.296 0.000 1.046 138 T CA 1.604 63.577 62.100 -0.212 0.000 1.139 138 T CB -0.431 68.351 68.868 -0.144 0.000 0.871 138 T HN 0.326 nan 8.240 nan 0.000 0.454 139 S N 0.894 116.261 115.700 -0.554 0.000 2.470 139 S HA 0.024 4.492 4.470 -0.003 0.000 0.225 139 S C 1.097 175.482 174.600 -0.359 0.000 1.006 139 S CA 0.481 58.342 58.200 -0.564 0.000 0.934 139 S CB -0.685 61.788 63.200 -1.212 0.000 0.778 139 S HN 0.673 nan 8.310 nan 0.000 0.517 140 Q N -0.358 119.241 119.800 -0.336 0.000 2.487 140 Q HA -0.216 4.122 4.340 -0.003 0.000 0.279 140 Q C -0.471 175.438 176.000 -0.152 0.000 1.228 140 Q CA 0.672 56.350 55.803 -0.207 0.000 0.873 140 Q CB -2.286 26.368 28.738 -0.139 0.000 1.260 140 Q HN 0.834 nan 8.270 nan 0.000 0.471 141 Y N 0.000 120.109 120.300 -0.318 0.000 2.660 141 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 141 Y CA 0.000 58.004 58.100 -0.161 0.000 1.940 141 Y CB 0.000 38.380 38.460 -0.133 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758