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 1xz5_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.119 176.094 0.041 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 H N 1.792 120.833 119.070 -0.047 0.000 2.553 2 H HA 0.405 4.960 4.556 -0.003 0.000 0.222 2 H C -1.111 174.189 175.328 -0.048 0.000 1.779 2 H CA -0.307 55.716 56.048 -0.041 0.000 1.241 2 H CB 0.382 30.126 29.762 -0.030 0.000 1.647 2 H HN 0.254 nan 8.280 nan 0.000 0.523 3 L N 3.343 124.454 121.223 -0.186 0.000 2.265 3 L HA 0.109 4.447 4.340 -0.002 0.000 0.289 3 L C 0.828 177.560 176.870 -0.229 0.000 1.033 3 L CA -0.288 54.426 54.840 -0.210 0.000 0.814 3 L CB 1.398 43.366 42.059 -0.151 0.000 1.203 3 L HN 0.444 nan 8.230 nan 0.000 0.423 4 T N 2.917 117.319 114.554 -0.254 0.000 2.855 4 T HA 0.181 4.529 4.350 -0.002 0.000 0.314 4 T C -1.502 173.120 174.700 -0.131 0.000 1.077 4 T CA -0.943 61.044 62.100 -0.187 0.000 1.095 4 T CB 0.714 69.483 68.868 -0.165 0.000 0.987 4 T HN 0.539 nan 8.240 nan 0.000 0.546 5 P HA -0.195 nan 4.420 nan 0.000 0.216 5 P C 1.299 178.553 177.300 -0.076 0.000 1.153 5 P CA 1.618 64.670 63.100 -0.079 0.000 0.858 5 P CB -0.053 31.611 31.700 -0.060 0.000 0.789 6 E N 0.309 120.465 120.200 -0.073 0.000 2.338 6 E HA -0.149 4.200 4.350 -0.002 0.000 0.197 6 E C 1.658 178.212 176.600 -0.077 0.000 1.007 6 E CA 0.786 57.148 56.400 -0.064 0.000 0.849 6 E CB -0.518 29.149 29.700 -0.054 0.000 0.774 6 E HN 0.408 nan 8.360 nan 0.000 0.506 7 E N 1.186 121.326 120.200 -0.100 0.000 2.122 7 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 7 E C 1.961 178.479 176.600 -0.138 0.000 0.977 7 E CA 0.561 56.889 56.400 -0.120 0.000 0.820 7 E CB 0.097 29.713 29.700 -0.141 0.000 0.770 7 E HN 0.088 nan 8.360 nan 0.000 0.462 8 K N 0.999 121.322 120.400 -0.129 0.000 2.148 8 K HA -0.109 4.209 4.320 -0.002 0.000 0.204 8 K C 2.230 178.769 176.600 -0.102 0.000 1.050 8 K CA 1.423 57.631 56.287 -0.132 0.000 0.942 8 K CB 0.020 32.451 32.500 -0.116 0.000 0.724 8 K HN 0.046 nan 8.250 nan 0.000 0.446 9 S N -0.208 115.446 115.700 -0.076 0.000 2.377 9 S HA -0.008 4.461 4.470 -0.002 0.000 0.223 9 S C 2.181 176.763 174.600 -0.030 0.000 1.030 9 S CA 0.682 58.855 58.200 -0.046 0.000 0.970 9 S CB -0.227 62.951 63.200 -0.036 0.000 0.830 9 S HN 0.329 nan 8.310 nan 0.000 0.473 10 A N 1.316 124.111 122.820 -0.042 0.000 1.930 10 A HA 0.117 4.436 4.320 -0.002 0.000 0.217 10 A C 2.385 179.975 177.584 0.010 0.000 1.175 10 A CA 1.538 53.565 52.037 -0.017 0.000 0.627 10 A CB -1.064 17.917 19.000 -0.032 0.000 0.815 10 A HN 0.466 nan 8.150 nan 0.000 0.443 11 V N -0.460 119.397 119.914 -0.094 0.000 2.261 11 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 11 V C 2.763 178.898 176.094 0.067 0.000 1.047 11 V CA 2.522 64.699 62.300 -0.205 0.000 1.015 11 V CB -1.190 30.349 31.823 -0.474 0.000 0.642 11 V HN 0.586 nan 8.190 nan 0.000 0.446 12 T N 0.232 114.798 114.554 0.020 0.000 2.746 12 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 12 T C 2.042 176.824 174.700 0.137 0.000 1.039 12 T CA 1.607 63.759 62.100 0.085 0.000 1.142 12 T CB -0.429 68.445 68.868 0.011 0.000 0.866 12 T HN 0.566 nan 8.240 nan 0.000 0.444 13 A N 1.209 124.082 122.820 0.088 0.000 1.851 13 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 13 A C 2.268 179.903 177.584 0.085 0.000 1.195 13 A CA 1.508 53.589 52.037 0.073 0.000 0.622 13 A CB -1.007 18.017 19.000 0.040 0.000 0.831 13 A HN 0.410 nan 8.150 nan 0.000 0.444 14 L N -1.279 119.999 121.223 0.092 0.000 2.017 14 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 14 L C 2.361 179.270 176.870 0.065 0.000 1.073 14 L CA 1.877 56.694 54.840 -0.039 0.000 0.745 14 L CB -0.458 41.571 42.059 -0.049 0.000 0.894 14 L HN 0.695 nan 8.230 nan 0.000 0.432 15 W N 0.310 121.674 121.300 0.107 0.000 2.387 15 W HA -0.164 4.495 4.660 -0.003 0.000 0.272 15 W C 1.846 178.436 176.519 0.119 0.000 1.224 15 W CA 1.213 58.653 57.345 0.158 0.000 1.210 15 W CB -0.315 29.280 29.460 0.225 0.000 1.125 15 W HN 0.403 nan 8.180 nan 0.000 0.572 16 G N 0.485 109.386 108.800 0.169 0.000 2.443 16 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.219 16 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.219 16 G C 1.497 176.421 174.900 0.040 0.000 1.131 16 G CA 0.572 45.730 45.100 0.095 0.000 0.775 16 G HN 0.267 nan 8.290 nan 0.000 0.547 17 K N -0.052 120.386 120.400 0.063 0.000 2.400 17 K HA 0.196 4.514 4.320 -0.002 0.000 0.194 17 K C 0.262 176.952 176.600 0.148 0.000 1.033 17 K CA -0.215 56.167 56.287 0.158 0.000 1.021 17 K CB 0.704 33.414 32.500 0.351 0.000 0.808 17 K HN 0.135 nan 8.250 nan 0.000 0.505 18 V N 2.949 122.842 119.914 -0.035 0.000 2.686 18 V HA 0.003 4.122 4.120 -0.002 0.000 0.295 18 V C 0.239 176.190 176.094 -0.239 0.000 1.055 18 V CA -0.706 61.463 62.300 -0.218 0.000 1.050 18 V CB 0.972 32.349 31.823 -0.743 0.000 0.984 18 V HN 0.228 nan 8.190 nan 0.000 0.482 19 N N 3.884 122.477 118.700 -0.178 0.000 2.645 19 N HA 0.077 4.816 4.740 -0.002 0.000 0.233 19 N C 0.783 176.210 175.510 -0.139 0.000 1.058 19 N CA -0.001 52.977 53.050 -0.119 0.000 0.942 19 N CB 1.342 39.787 38.487 -0.070 0.000 1.210 19 N HN 0.558 nan 8.380 nan 0.000 0.512 20 V N 2.255 122.091 119.914 -0.130 0.000 2.469 20 V HA -0.195 3.923 4.120 -0.002 0.000 0.251 20 V C 1.267 177.345 176.094 -0.026 0.000 1.064 20 V CA 1.883 64.142 62.300 -0.067 0.000 1.066 20 V CB -0.215 31.641 31.823 0.055 0.000 0.667 20 V HN 0.445 nan 8.190 nan 0.000 0.461 21 D N 0.431 120.819 120.400 -0.021 0.000 2.092 21 D HA -0.228 4.411 4.640 -0.002 0.000 0.193 21 D C 2.112 178.399 176.300 -0.022 0.000 0.994 21 D CA 2.201 56.194 54.000 -0.011 0.000 0.828 21 D CB -0.259 40.535 40.800 -0.009 0.000 0.963 21 D HN 0.869 nan 8.370 nan 0.000 0.450 22 E N 0.952 121.134 120.200 -0.030 0.000 2.028 22 E HA -0.129 4.219 4.350 -0.002 0.000 0.191 22 E C 2.213 178.790 176.600 -0.037 0.000 0.988 22 E CA 0.920 57.309 56.400 -0.019 0.000 0.799 22 E CB -0.072 29.628 29.700 0.001 0.000 0.755 22 E HN -0.017 nan 8.360 nan 0.000 0.447 23 V N 1.448 121.300 119.914 -0.103 0.000 2.407 23 V HA -0.196 3.922 4.120 -0.002 0.000 0.248 23 V C 2.503 178.527 176.094 -0.117 0.000 1.055 23 V CA 1.891 64.075 62.300 -0.194 0.000 1.049 23 V CB -1.027 30.607 31.823 -0.314 0.000 0.662 23 V HN 0.560 nan 8.190 nan 0.000 0.455 24 G N 0.258 109.018 108.800 -0.068 0.000 2.459 24 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.217 24 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.217 24 G C 1.648 176.529 174.900 -0.032 0.000 1.183 24 G CA 1.009 46.089 45.100 -0.035 0.000 0.776 24 G HN 0.578 nan 8.290 nan 0.000 0.552 25 G N 0.094 108.879 108.800 -0.026 0.000 2.418 25 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.217 25 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.217 25 G C 1.660 176.546 174.900 -0.023 0.000 1.158 25 G CA 1.084 46.172 45.100 -0.019 0.000 0.771 25 G HN 0.423 nan 8.290 nan 0.000 0.545 26 E N 0.541 120.725 120.200 -0.027 0.000 2.047 26 E HA -0.072 4.276 4.350 -0.002 0.000 0.191 26 E C 2.993 179.565 176.600 -0.046 0.000 0.987 26 E CA 0.986 57.371 56.400 -0.025 0.000 0.799 26 E CB -0.230 29.469 29.700 -0.001 0.000 0.752 26 E HN 0.354 nan 8.360 nan 0.000 0.449 27 A N 1.146 123.928 122.820 -0.063 0.000 1.873 27 A HA -0.157 4.161 4.320 -0.002 0.000 0.215 27 A C 2.205 179.772 177.584 -0.029 0.000 1.186 27 A CA 1.080 53.082 52.037 -0.058 0.000 0.616 27 A CB -0.596 18.354 19.000 -0.084 0.000 0.823 27 A HN 0.225 nan 8.150 nan 0.000 0.442 28 L N -0.037 121.174 121.223 -0.021 0.000 2.056 28 L HA 0.021 4.360 4.340 -0.002 0.000 0.207 28 L C 2.432 179.283 176.870 -0.031 0.000 1.078 28 L CA 2.135 56.970 54.840 -0.008 0.000 0.749 28 L CB -0.903 41.160 42.059 0.006 0.000 0.901 28 L HN 0.319 nan 8.230 nan 0.000 0.433 29 G N -0.861 107.918 108.800 -0.035 0.000 2.433 29 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.216 29 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.216 29 G C 1.751 176.620 174.900 -0.051 0.000 1.186 29 G CA 0.762 45.837 45.100 -0.040 0.000 0.779 29 G HN 0.347 nan 8.290 nan 0.000 0.543 30 R N -0.483 119.983 120.500 -0.056 0.000 2.105 30 R HA -0.038 4.300 4.340 -0.002 0.000 0.239 30 R C 2.542 178.791 176.300 -0.086 0.000 1.135 30 R CA 1.208 57.260 56.100 -0.081 0.000 0.967 30 R CB -0.459 29.792 30.300 -0.083 0.000 0.861 30 R HN 0.407 nan 8.270 nan 0.000 0.442 31 L N 0.990 122.198 121.223 -0.025 0.000 2.046 31 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 31 L C 1.885 178.745 176.870 -0.017 0.000 1.077 31 L CA 1.641 56.505 54.840 0.040 0.000 0.747 31 L CB -0.177 41.937 42.059 0.091 0.000 0.896 31 L HN 0.113 nan 8.230 nan 0.000 0.432 32 L N -1.659 119.548 121.223 -0.027 0.000 2.275 32 L HA -0.112 4.226 4.340 -0.002 0.000 0.215 32 L C 2.195 179.018 176.870 -0.079 0.000 1.119 32 L CA 0.391 55.215 54.840 -0.027 0.000 0.790 32 L CB -0.565 41.490 42.059 -0.007 0.000 0.919 32 L HN 0.161 nan 8.230 nan 0.000 0.443 33 V N -1.159 118.687 119.914 -0.114 0.000 2.426 33 V HA -0.110 4.009 4.120 -0.002 0.000 0.242 33 V C 2.301 178.254 176.094 -0.235 0.000 1.036 33 V CA 0.936 63.155 62.300 -0.135 0.000 1.044 33 V CB 0.269 32.026 31.823 -0.110 0.000 0.688 33 V HN 0.129 nan 8.190 nan 0.000 0.462 34 V N -1.201 118.488 119.914 -0.375 0.000 2.453 34 V HA -0.122 3.997 4.120 -0.002 0.000 0.247 34 V C 0.769 176.274 176.094 -0.982 0.000 1.048 34 V CA 1.383 63.268 62.300 -0.692 0.000 1.049 34 V CB -0.610 30.695 31.823 -0.864 0.000 0.672 34 V HN 0.624 nan 8.190 nan 0.000 0.457 35 Y N -0.061 119.986 120.300 -0.421 0.000 2.658 35 Y HA 0.403 4.951 4.550 -0.003 0.000 0.362 35 Y C -1.727 173.708 175.900 -0.776 0.000 1.017 35 Y CA -3.195 54.302 58.100 -1.005 0.000 1.134 35 Y CB 0.254 37.957 38.460 -1.263 0.000 1.144 35 Y HN 0.138 nan 8.280 nan 0.000 0.655 36 P HA -0.216 nan 4.420 nan 0.000 0.220 36 P C 1.210 178.536 177.300 0.043 0.000 1.144 36 P CA 1.695 64.762 63.100 -0.055 0.000 0.800 36 P CB -0.070 31.653 31.700 0.038 0.000 0.772 37 W N 0.857 122.212 121.300 0.091 0.000 2.392 37 W HA -0.118 4.540 4.660 -0.003 0.000 0.279 37 W C 1.793 178.331 176.519 0.032 0.000 1.225 37 W CA 1.593 58.961 57.345 0.038 0.000 1.233 37 W CB -2.558 26.920 29.460 0.030 0.000 1.122 37 W HN -0.034 nan 8.180 nan 0.000 0.561 38 T N -1.158 113.336 114.554 -0.100 0.000 3.025 38 T HA -0.208 4.140 4.350 -0.002 0.000 0.270 38 T C 1.502 176.331 174.700 0.215 0.000 1.126 38 T CA 1.601 63.762 62.100 0.102 0.000 1.105 38 T CB -0.589 68.313 68.868 0.057 0.000 0.884 38 T HN 0.501 nan 8.240 nan 0.000 0.522 39 Q N 0.926 120.802 119.800 0.127 0.000 2.437 39 Q HA -0.049 4.290 4.340 -0.002 0.000 0.210 39 Q C 2.522 178.517 176.000 -0.009 0.000 0.972 39 Q CA 0.881 56.787 55.803 0.170 0.000 0.903 39 Q CB -0.278 28.522 28.738 0.103 0.000 0.967 39 Q HN 0.771 nan 8.270 nan 0.000 0.486 40 R N 0.007 120.378 120.500 -0.216 0.000 2.170 40 R HA -0.164 4.174 4.340 -0.002 0.000 0.242 40 R C 1.053 176.981 176.300 -0.620 0.000 1.145 40 R CA 1.559 57.387 56.100 -0.453 0.000 0.984 40 R CB -0.553 29.365 30.300 -0.637 0.000 0.869 40 R HN 0.236 nan 8.270 nan 0.000 0.455 41 F N -0.111 119.579 119.950 -0.433 0.000 2.743 41 F HA 0.223 4.750 4.527 -0.000 0.000 0.297 41 F C 0.539 175.722 175.800 -1.028 0.000 1.131 41 F CA 0.047 57.569 58.000 -0.795 0.000 1.426 41 F CB 0.279 38.627 39.000 -1.087 0.000 1.116 41 F HN -0.122 nan 8.300 nan 0.000 0.583 42 F N 0.355 120.174 119.950 -0.218 0.000 2.928 42 F HA 0.198 4.724 4.527 -0.003 0.000 0.337 42 F C 1.507 177.159 175.800 -0.247 0.000 1.259 42 F CA -0.657 57.030 58.000 -0.521 0.000 1.267 42 F CB -0.483 37.994 39.000 -0.873 0.000 0.986 42 F HN 0.038 nan 8.300 nan 0.000 0.507 43 E N -0.397 119.784 120.200 -0.030 0.000 2.418 43 E HA -0.138 4.210 4.350 -0.002 0.000 0.197 43 E C 1.580 178.238 176.600 0.097 0.000 1.026 43 E CA 1.280 57.701 56.400 0.035 0.000 0.862 43 E CB -0.148 29.551 29.700 -0.001 0.000 0.799 43 E HN 0.426 nan 8.360 nan 0.000 0.518 44 S N -0.268 115.513 115.700 0.134 0.000 2.593 44 S HA 0.091 4.560 4.470 -0.002 0.000 0.217 44 S C 1.414 176.233 174.600 0.365 0.000 0.966 44 S CA -0.365 57.960 58.200 0.207 0.000 0.914 44 S CB -0.671 62.645 63.200 0.193 0.000 0.776 44 S HN 0.335 nan 8.310 nan 0.000 0.523 45 F N 2.208 122.216 119.950 0.097 0.000 2.710 45 F HA 0.296 4.821 4.527 -0.002 0.000 0.298 45 F C 1.967 177.795 175.800 0.048 0.000 1.137 45 F CA 0.068 58.114 58.000 0.076 0.000 1.444 45 F CB 0.059 39.111 39.000 0.086 0.000 1.111 45 F HN 0.577 nan 8.300 nan 0.000 0.580 46 G N 0.722 109.657 108.800 0.226 0.000 2.475 46 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.223 46 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.223 46 G C -1.002 173.964 174.900 0.110 0.000 1.201 46 G CA -0.373 44.803 45.100 0.127 0.000 0.962 46 G HN 0.162 nan 8.290 nan 0.000 0.586 47 D N 1.063 121.509 120.400 0.075 0.000 2.363 47 D HA 0.438 5.076 4.640 -0.002 0.000 0.263 47 D C 1.209 177.545 176.300 0.060 0.000 1.258 47 D CA 0.380 54.414 54.000 0.056 0.000 0.907 47 D CB 0.021 40.843 40.800 0.036 0.000 1.107 47 D HN 0.504 nan 8.370 nan 0.000 0.495 48 L N 2.875 124.133 121.223 0.058 0.000 3.333 48 L HA 0.092 4.431 4.340 -0.002 0.000 0.299 48 L C 1.921 178.810 176.870 0.032 0.000 1.256 48 L CA -0.179 54.691 54.840 0.051 0.000 1.037 48 L CB 0.167 42.270 42.059 0.073 0.000 1.423 48 L HN 0.367 nan 8.230 nan 0.000 0.605 49 S N -0.824 114.892 115.700 0.027 0.000 2.400 49 S HA -0.081 4.388 4.470 -0.002 0.000 0.232 49 S C 1.065 175.671 174.600 0.010 0.000 1.025 49 S CA 1.238 59.449 58.200 0.019 0.000 0.993 49 S CB -0.523 62.688 63.200 0.018 0.000 0.808 49 S HN 0.534 nan 8.310 nan 0.000 0.478 50 T N -3.707 110.851 114.554 0.005 0.000 2.865 50 T HA 0.594 4.943 4.350 -0.002 0.000 0.294 50 T C -2.787 171.907 174.700 -0.010 0.000 1.119 50 T CA -1.735 60.363 62.100 -0.004 0.000 1.007 50 T CB 1.355 70.221 68.868 -0.004 0.000 1.225 50 T HN -0.194 nan 8.240 nan 0.000 0.515 51 P HA -0.055 nan 4.420 nan 0.000 0.215 51 P C 1.021 178.307 177.300 -0.023 0.000 1.153 51 P CA 1.117 64.199 63.100 -0.029 0.000 0.853 51 P CB -0.004 31.674 31.700 -0.037 0.000 0.788 52 D N -0.509 119.880 120.400 -0.018 0.000 2.117 52 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 52 D C 1.993 178.287 176.300 -0.010 0.000 0.982 52 D CA 1.503 55.495 54.000 -0.015 0.000 0.828 52 D CB -0.583 40.209 40.800 -0.013 0.000 0.967 52 D HN 0.084 nan 8.370 nan 0.000 0.464 53 A N 0.996 123.813 122.820 -0.004 0.000 1.908 53 A HA -0.140 4.178 4.320 -0.002 0.000 0.218 53 A C 2.567 180.155 177.584 0.008 0.000 1.181 53 A CA 1.275 53.315 52.037 0.004 0.000 0.627 53 A CB -0.671 18.336 19.000 0.011 0.000 0.818 53 A HN 0.135 nan 8.150 nan 0.000 0.445 54 V N -0.126 119.790 119.914 0.003 0.000 2.239 54 V HA -0.226 3.892 4.120 -0.002 0.000 0.242 54 V C 2.636 178.726 176.094 -0.008 0.000 1.038 54 V CA 1.846 64.148 62.300 0.004 0.000 1.002 54 V CB -0.680 31.139 31.823 -0.008 0.000 0.641 54 V HN 0.490 nan 8.190 nan 0.000 0.449 55 M N 0.754 120.343 119.600 -0.018 0.000 2.195 55 M HA -0.117 4.362 4.480 -0.002 0.000 0.260 55 M C 2.035 178.324 176.300 -0.018 0.000 1.066 55 M CA 2.119 57.407 55.300 -0.022 0.000 1.089 55 M CB -1.667 30.917 32.600 -0.027 0.000 1.377 55 M HN 0.479 nan 8.290 nan 0.000 0.411 56 G N -0.443 108.348 108.800 -0.016 0.000 2.986 56 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.213 56 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.213 56 G C 0.606 175.494 174.900 -0.021 0.000 1.156 56 G CA -0.296 44.794 45.100 -0.018 0.000 0.763 56 G HN 0.393 nan 8.290 nan 0.000 0.547 57 N N 1.789 120.479 118.700 -0.018 0.000 2.434 57 N HA 0.049 4.788 4.740 -0.002 0.000 0.268 57 N C -0.988 174.487 175.510 -0.059 0.000 1.256 57 N CA -1.312 51.723 53.050 -0.027 0.000 0.914 57 N CB 1.928 40.415 38.487 0.000 0.000 1.088 57 N HN -0.003 nan 8.380 nan 0.000 0.478 58 P HA -0.168 nan 4.420 nan 0.000 0.218 58 P C 0.701 177.913 177.300 -0.146 0.000 1.148 58 P CA 1.470 64.520 63.100 -0.084 0.000 0.822 58 P CB 0.407 32.065 31.700 -0.069 0.000 0.784 59 K N -0.372 119.883 120.400 -0.242 0.000 2.057 59 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 59 K C 2.173 178.459 176.600 -0.523 0.000 1.050 59 K CA 1.008 56.981 56.287 -0.524 0.000 0.935 59 K CB -0.692 31.273 32.500 -0.892 0.000 0.715 59 K HN 0.028 nan 8.250 nan 0.000 0.439 60 V N 2.340 122.105 119.914 -0.247 0.000 2.358 60 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 60 V C 2.162 178.252 176.094 -0.008 0.000 1.047 60 V CA 1.635 63.925 62.300 -0.018 0.000 1.035 60 V CB -0.374 31.466 31.823 0.027 0.000 0.658 60 V HN 0.287 nan 8.190 nan 0.000 0.452 61 K N 0.326 120.700 120.400 -0.044 0.000 2.057 61 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 61 K C 2.298 178.889 176.600 -0.016 0.000 1.049 61 K CA 1.554 57.825 56.287 -0.026 0.000 0.931 61 K CB -0.417 32.062 32.500 -0.034 0.000 0.714 61 K HN 0.480 nan 8.250 nan 0.000 0.440 62 A N 0.930 123.730 122.820 -0.032 0.000 1.898 62 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 62 A C 1.982 179.593 177.584 0.045 0.000 1.181 62 A CA 1.601 53.632 52.037 -0.010 0.000 0.620 62 A CB -0.668 18.304 19.000 -0.046 0.000 0.819 62 A HN 0.319 nan 8.150 nan 0.000 0.442 63 H N -0.298 118.762 119.070 -0.017 0.000 2.326 63 H HA -0.004 4.551 4.556 -0.002 0.000 0.301 63 H C 2.220 177.607 175.328 0.098 0.000 1.081 63 H CA 1.734 57.842 56.048 0.099 0.000 1.334 63 H CB -0.568 29.349 29.762 0.258 0.000 1.385 63 H HN 0.351 nan 8.280 nan 0.000 0.504 64 G N 0.458 109.277 108.800 0.032 0.000 2.450 64 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.220 64 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.220 64 G C 1.681 176.566 174.900 -0.026 0.000 1.130 64 G CA 0.989 46.081 45.100 -0.014 0.000 0.760 64 G HN 0.513 nan 8.290 nan 0.000 0.557 65 K N 0.612 121.004 120.400 -0.013 0.000 2.103 65 K HA -0.013 4.305 4.320 -0.002 0.000 0.204 65 K C 2.322 178.933 176.600 0.018 0.000 1.052 65 K CA 1.380 57.673 56.287 0.009 0.000 0.945 65 K CB -0.241 32.265 32.500 0.011 0.000 0.722 65 K HN 0.280 nan 8.250 nan 0.000 0.443 66 K N 0.642 121.029 120.400 -0.022 0.000 2.002 66 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 66 K C 2.011 178.608 176.600 -0.005 0.000 1.048 66 K CA 1.559 57.834 56.287 -0.019 0.000 0.930 66 K CB -0.082 32.379 32.500 -0.064 0.000 0.714 66 K HN 0.027 nan 8.250 nan 0.000 0.438 67 V N 1.889 121.751 119.914 -0.088 0.000 2.255 67 V HA -0.278 3.840 4.120 -0.002 0.000 0.247 67 V C 2.369 178.539 176.094 0.128 0.000 1.051 67 V CA 1.646 63.953 62.300 0.013 0.000 1.018 67 V CB -0.329 31.471 31.823 -0.037 0.000 0.641 67 V HN 0.418 nan 8.190 nan 0.000 0.445 68 L N -0.022 121.268 121.223 0.111 0.000 2.275 68 L HA -0.064 4.275 4.340 -0.002 0.000 0.215 68 L C 2.437 179.498 176.870 0.318 0.000 1.119 68 L CA 1.513 56.482 54.840 0.214 0.000 0.790 68 L CB -1.038 41.110 42.059 0.149 0.000 0.919 68 L HN 0.512 nan 8.230 nan 0.000 0.443 69 G N -0.455 108.470 108.800 0.210 0.000 2.433 69 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 69 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 69 G C 1.724 176.756 174.900 0.220 0.000 1.186 69 G CA 0.762 45.980 45.100 0.197 0.000 0.779 69 G HN 0.476 nan 8.290 nan 0.000 0.543 70 A N 0.197 123.148 122.820 0.218 0.000 1.933 70 A HA 0.043 4.361 4.320 -0.002 0.000 0.218 70 A C 2.194 179.981 177.584 0.338 0.000 1.175 70 A CA 1.599 53.777 52.037 0.236 0.000 0.628 70 A CB -0.540 18.620 19.000 0.266 0.000 0.814 70 A HN 0.434 nan 8.150 nan 0.000 0.444 71 F N 1.027 121.114 119.950 0.228 0.000 2.146 71 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 71 F C 2.531 178.387 175.800 0.094 0.000 1.096 71 F CA 1.821 59.946 58.000 0.209 0.000 1.275 71 F CB -0.127 38.944 39.000 0.119 0.000 1.008 71 F HN 0.198 nan 8.300 nan 0.000 0.480 72 S N 0.273 116.196 115.700 0.371 0.000 2.382 72 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 72 S C 1.466 176.094 174.600 0.047 0.000 1.027 72 S CA 1.505 59.856 58.200 0.251 0.000 0.991 72 S CB -0.476 63.026 63.200 0.504 0.000 0.823 72 S HN 0.444 nan 8.310 nan 0.000 0.469 73 D N 1.264 121.704 120.400 0.067 0.000 2.144 73 D HA -0.031 4.607 4.640 -0.002 0.000 0.199 73 D C 2.146 178.414 176.300 -0.053 0.000 0.984 73 D CA 1.176 55.184 54.000 0.014 0.000 0.834 73 D CB -0.869 39.929 40.800 -0.004 0.000 0.955 73 D HN 0.450 nan 8.370 nan 0.000 0.465 74 G N 0.719 109.429 108.800 -0.151 0.000 2.442 74 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.219 74 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.219 74 G C 1.526 176.291 174.900 -0.226 0.000 1.141 74 G CA 0.156 45.140 45.100 -0.193 0.000 0.763 74 G HN 0.266 nan 8.290 nan 0.000 0.554 75 L N 0.460 121.477 121.223 -0.343 0.000 2.456 75 L HA 0.052 4.391 4.340 -0.002 0.000 0.224 75 L C 2.818 179.520 176.870 -0.279 0.000 1.148 75 L CA 0.987 55.595 54.840 -0.386 0.000 0.825 75 L CB -0.282 41.431 42.059 -0.577 0.000 0.937 75 L HN 0.377 nan 8.230 nan 0.000 0.450 76 A N -1.847 120.807 122.820 -0.276 0.000 2.348 76 A HA 0.040 4.359 4.320 -0.002 0.000 0.224 76 A C 0.471 177.628 177.584 -0.712 0.000 1.227 76 A CA 0.051 51.833 52.037 -0.425 0.000 0.885 76 A CB -0.297 18.451 19.000 -0.421 0.000 0.933 76 A HN 0.496 nan 8.150 nan 0.000 0.506 77 H N -1.396 117.583 119.070 -0.151 0.000 2.676 77 H HA 0.278 4.832 4.556 -0.003 0.000 0.238 77 H C 0.590 175.836 175.328 -0.136 0.000 1.276 77 H CA -0.436 55.528 56.048 -0.140 0.000 0.983 77 H CB 0.454 30.117 29.762 -0.165 0.000 2.000 77 H HN 0.186 nan 8.280 nan 0.000 0.584 78 L N 0.515 121.681 121.223 -0.094 0.000 2.450 78 L HA -0.101 4.237 4.340 -0.002 0.000 0.224 78 L C 1.234 178.063 176.870 -0.068 0.000 1.149 78 L CA 1.505 56.282 54.840 -0.105 0.000 0.816 78 L CB -0.030 41.939 42.059 -0.149 0.000 0.932 78 L HN 0.419 nan 8.230 nan 0.000 0.449 79 D N -1.501 118.871 120.400 -0.046 0.000 2.327 79 D HA -0.001 4.638 4.640 -0.002 0.000 0.205 79 D C 0.479 176.763 176.300 -0.026 0.000 0.989 79 D CA 0.443 54.423 54.000 -0.033 0.000 0.873 79 D CB 0.225 41.008 40.800 -0.028 0.000 0.955 79 D HN 0.173 nan 8.370 nan 0.000 0.515 80 N N 0.205 118.895 118.700 -0.017 0.000 2.711 80 N HA 0.146 4.884 4.740 -0.002 0.000 0.263 80 N C 0.472 175.954 175.510 -0.047 0.000 1.667 80 N CA -0.037 52.991 53.050 -0.037 0.000 0.785 80 N CB 0.124 38.587 38.487 -0.040 0.000 1.231 80 N HN -0.078 nan 8.380 nan 0.000 0.503 81 L N 0.543 121.752 121.223 -0.025 0.000 2.072 81 L HA -0.037 4.301 4.340 -0.002 0.000 0.205 81 L C 1.991 178.896 176.870 0.057 0.000 1.079 81 L CA 0.948 55.822 54.840 0.057 0.000 0.752 81 L CB -0.107 41.995 42.059 0.072 0.000 0.906 81 L HN 0.363 nan 8.230 nan 0.000 0.436 82 K N 0.090 120.435 120.400 -0.093 0.000 2.063 82 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 82 K C 2.108 178.601 176.600 -0.178 0.000 1.048 82 K CA 1.412 57.512 56.287 -0.311 0.000 0.928 82 K CB -0.545 31.619 32.500 -0.561 0.000 0.713 82 K HN 0.393 nan 8.250 nan 0.000 0.442 83 G N 1.282 110.011 108.800 -0.118 0.000 2.453 83 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.215 83 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.215 83 G C 1.531 176.369 174.900 -0.104 0.000 1.201 83 G CA 1.431 46.483 45.100 -0.081 0.000 0.784 83 G HN 0.209 nan 8.290 nan 0.000 0.545 84 T N 0.950 115.388 114.554 -0.193 0.000 2.665 84 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 84 T C 1.903 176.363 174.700 -0.399 0.000 1.035 84 T CA 1.319 63.188 62.100 -0.385 0.000 1.151 84 T CB -0.362 68.179 68.868 -0.545 0.000 0.862 84 T HN 0.264 nan 8.240 nan 0.000 0.438 85 F N 0.706 120.622 119.950 -0.055 0.000 2.765 85 F HA 0.418 4.944 4.527 -0.002 0.000 0.302 85 F C 2.228 178.067 175.800 0.065 0.000 1.111 85 F CA -0.287 57.702 58.000 -0.019 0.000 1.359 85 F CB -0.276 38.688 39.000 -0.060 0.000 1.097 85 F HN 0.108 nan 8.300 nan 0.000 0.577 86 A N 0.579 123.544 122.820 0.243 0.000 1.873 86 A HA -0.266 4.052 4.320 -0.002 0.000 0.218 86 A C 2.365 180.037 177.584 0.148 0.000 1.193 86 A CA 2.615 54.820 52.037 0.280 0.000 0.629 86 A CB -1.334 17.807 19.000 0.234 0.000 0.826 86 A HN 0.398 nan 8.150 nan 0.000 0.447 87 T N -2.192 112.420 114.554 0.098 0.000 2.867 87 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 87 T C 1.676 176.439 174.700 0.106 0.000 1.057 87 T CA 1.347 63.490 62.100 0.071 0.000 1.136 87 T CB -0.326 68.566 68.868 0.039 0.000 0.874 87 T HN 0.092 nan 8.240 nan 0.000 0.466 88 L N 1.592 122.914 121.223 0.164 0.000 2.056 88 L HA 0.099 4.437 4.340 -0.002 0.000 0.207 88 L C 2.954 179.984 176.870 0.267 0.000 1.078 88 L CA 1.408 56.399 54.840 0.251 0.000 0.749 88 L CB -1.307 40.934 42.059 0.303 0.000 0.901 88 L HN 0.400 nan 8.230 nan 0.000 0.433 89 S N -0.824 114.987 115.700 0.184 0.000 2.370 89 S HA -0.230 4.238 4.470 -0.002 0.000 0.226 89 S C 1.917 176.550 174.600 0.055 0.000 1.033 89 S CA 1.631 59.923 58.200 0.154 0.000 1.011 89 S CB -0.133 63.164 63.200 0.162 0.000 0.852 89 S HN 0.528 nan 8.310 nan 0.000 0.457 90 E N 0.148 120.361 120.200 0.021 0.000 2.085 90 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 90 E C 2.066 178.634 176.600 -0.052 0.000 0.994 90 E CA 1.372 57.749 56.400 -0.037 0.000 0.801 90 E CB -0.273 29.420 29.700 -0.012 0.000 0.743 90 E HN 0.429 nan 8.360 nan 0.000 0.453 91 L N 0.302 121.533 121.223 0.014 0.000 2.017 91 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 91 L C 1.998 178.806 176.870 -0.104 0.000 1.073 91 L CA 1.970 56.791 54.840 -0.032 0.000 0.745 91 L CB -0.313 41.751 42.059 0.009 0.000 0.894 91 L HN 0.126 nan 8.230 nan 0.000 0.432 92 H N -2.097 116.954 119.070 -0.033 0.000 2.387 92 H HA -0.199 4.356 4.556 -0.003 0.000 0.299 92 H C 2.346 177.594 175.328 -0.133 0.000 1.090 92 H CA 1.877 57.946 56.048 0.035 0.000 1.332 92 H CB -0.537 29.440 29.762 0.359 0.000 1.386 92 H HN 0.581 nan 8.280 nan 0.000 0.516 93 C N 0.452 119.521 119.300 -0.384 0.000 2.610 93 C HA -0.103 4.355 4.460 -0.002 0.000 0.285 93 C C 2.305 177.088 174.990 -0.343 0.000 1.267 93 C CA 1.164 59.716 59.018 -0.777 0.000 1.716 93 C CB -0.533 26.431 27.740 -1.293 0.000 2.117 93 C HN 0.554 nan 8.230 nan 0.000 0.481 94 D N 0.106 120.349 120.400 -0.261 0.000 2.178 94 D HA -0.055 4.584 4.640 -0.002 0.000 0.202 94 D C 2.098 178.242 176.300 -0.259 0.000 0.974 94 D CA 1.299 55.212 54.000 -0.145 0.000 0.841 94 D CB -0.229 40.554 40.800 -0.028 0.000 0.953 94 D HN 0.479 nan 8.370 nan 0.000 0.478 95 K N -0.412 119.788 120.400 -0.333 0.000 2.225 95 K HA 0.261 4.579 4.320 -0.002 0.000 0.204 95 K C 2.093 178.341 176.600 -0.587 0.000 1.047 95 K CA 0.114 56.183 56.287 -0.363 0.000 0.970 95 K CB 0.166 32.552 32.500 -0.190 0.000 0.939 95 K HN -0.024 nan 8.250 nan 0.000 0.472 96 L N 0.081 121.024 121.223 -0.466 0.000 2.270 96 L HA 0.040 4.378 4.340 -0.002 0.000 0.210 96 L C -0.240 176.479 176.870 -0.252 0.000 1.104 96 L CA 0.349 54.987 54.840 -0.338 0.000 0.804 96 L CB -0.549 41.322 42.059 -0.313 0.000 0.937 96 L HN 0.419 nan 8.230 nan 0.000 0.450 97 H N -1.137 117.941 119.070 0.013 0.000 2.819 97 H HA -0.094 4.461 4.556 -0.002 0.000 0.315 97 H C -0.370 175.051 175.328 0.155 0.000 1.242 97 H CA 0.096 56.194 56.048 0.083 0.000 1.157 97 H CB -2.237 27.577 29.762 0.086 0.000 1.451 97 H HN 0.099 nan 8.280 nan 0.000 0.430 98 V N 1.590 121.584 119.914 0.134 0.000 2.385 98 V HA 0.038 4.157 4.120 -0.002 0.000 0.269 98 V C 1.014 177.093 176.094 -0.025 0.000 1.043 98 V CA -0.510 61.704 62.300 -0.143 0.000 0.906 98 V CB 1.699 33.295 31.823 -0.379 0.000 0.995 98 V HN 0.304 nan 8.190 nan 0.000 0.467 99 D N 7.819 128.205 120.400 -0.023 0.000 2.487 99 D HA 0.065 4.704 4.640 -0.002 0.000 0.243 99 D C -1.479 174.542 176.300 -0.466 0.000 1.154 99 D CA -1.606 52.321 54.000 -0.122 0.000 0.876 99 D CB 1.774 42.583 40.800 0.015 0.000 1.161 99 D HN 0.234 nan 8.370 nan 0.000 0.478 100 P HA -0.139 nan 4.420 nan 0.000 0.221 100 P C 0.950 177.981 177.300 -0.448 0.000 1.145 100 P CA 0.765 63.445 63.100 -0.701 0.000 0.795 100 P CB 0.296 31.698 31.700 -0.496 0.000 0.775 101 E N 0.350 120.379 120.200 -0.285 0.000 2.160 101 E HA -0.200 4.148 4.350 -0.002 0.000 0.195 101 E C 1.570 178.074 176.600 -0.161 0.000 0.991 101 E CA 1.471 57.782 56.400 -0.149 0.000 0.810 101 E CB -1.125 28.533 29.700 -0.070 0.000 0.742 101 E HN 0.270 nan 8.360 nan 0.000 0.466 102 N N -1.045 117.492 118.700 -0.272 0.000 2.137 102 N HA -0.168 4.570 4.740 -0.002 0.000 0.190 102 N C 1.225 176.648 175.510 -0.145 0.000 1.017 102 N CA 1.461 54.373 53.050 -0.230 0.000 0.859 102 N CB -0.240 38.046 38.487 -0.335 0.000 1.002 102 N HN 0.168 nan 8.380 nan 0.000 0.428 103 F N 1.177 121.087 119.950 -0.067 0.000 2.234 103 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 103 F C 2.144 177.912 175.800 -0.053 0.000 1.087 103 F CA 0.766 58.720 58.000 -0.077 0.000 1.340 103 F CB -0.481 38.444 39.000 -0.125 0.000 1.031 103 F HN 0.040 nan 8.300 nan 0.000 0.500 104 R N 0.411 120.959 120.500 0.080 0.000 2.093 104 R HA 0.005 4.343 4.340 -0.002 0.000 0.224 104 R C 2.194 178.499 176.300 0.008 0.000 1.101 104 R CA 0.920 57.047 56.100 0.045 0.000 0.979 104 R CB -1.071 29.239 30.300 0.016 0.000 0.877 104 R HN 0.335 nan 8.270 nan 0.000 0.441 105 L N 1.011 122.201 121.223 -0.055 0.000 1.989 105 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 105 L C 2.560 179.425 176.870 -0.009 0.000 1.071 105 L CA 0.932 55.690 54.840 -0.137 0.000 0.749 105 L CB -0.550 41.310 42.059 -0.331 0.000 0.890 105 L HN 0.116 nan 8.230 nan 0.000 0.431 106 L N 0.384 121.627 121.223 0.033 0.000 2.042 106 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 106 L C 2.357 179.252 176.870 0.041 0.000 1.076 106 L CA 2.175 57.050 54.840 0.058 0.000 0.749 106 L CB -1.116 40.996 42.059 0.090 0.000 0.893 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 G N -0.881 107.956 108.800 0.062 0.000 2.440 107 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 107 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 107 G C 1.456 176.403 174.900 0.079 0.000 1.154 107 G CA 0.927 46.073 45.100 0.078 0.000 0.767 107 G HN 0.457 nan 8.290 nan 0.000 0.552 108 N N 0.234 118.979 118.700 0.076 0.000 2.142 108 N HA -0.081 4.657 4.740 -0.002 0.000 0.186 108 N C 2.343 177.902 175.510 0.083 0.000 1.023 108 N CA 0.986 54.090 53.050 0.091 0.000 0.852 108 N CB -0.624 37.917 38.487 0.089 0.000 0.998 108 N HN 0.176 nan 8.380 nan 0.000 0.424 109 V N 1.389 121.352 119.914 0.082 0.000 2.287 109 V HA -0.195 3.923 4.120 -0.002 0.000 0.248 109 V C 2.362 178.450 176.094 -0.011 0.000 1.053 109 V CA 1.180 63.512 62.300 0.054 0.000 1.027 109 V CB -0.560 31.309 31.823 0.077 0.000 0.646 109 V HN 0.224 nan 8.190 nan 0.000 0.447 110 L N -0.040 121.167 121.223 -0.027 0.000 2.042 110 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 110 L C 2.330 179.143 176.870 -0.094 0.000 1.076 110 L CA 1.927 56.717 54.840 -0.083 0.000 0.749 110 L CB -0.526 41.456 42.059 -0.129 0.000 0.893 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 V N -1.189 118.714 119.914 -0.019 0.000 2.407 111 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 111 V C 2.589 178.607 176.094 -0.128 0.000 1.055 111 V CA 1.810 64.103 62.300 -0.012 0.000 1.049 111 V CB -0.764 31.171 31.823 0.186 0.000 0.662 111 V HN 0.661 nan 8.190 nan 0.000 0.455 112 C N -0.918 118.351 119.300 -0.051 0.000 2.440 112 C HA -0.072 4.387 4.460 -0.002 0.000 0.278 112 C C 2.734 177.670 174.990 -0.090 0.000 1.295 112 C CA 0.563 59.553 59.018 -0.047 0.000 1.738 112 C CB -0.746 26.988 27.740 -0.011 0.000 1.987 112 C HN 0.432 nan 8.230 nan 0.000 0.492 113 V N 1.204 121.046 119.914 -0.120 0.000 2.343 113 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 113 V C 2.335 178.301 176.094 -0.213 0.000 1.051 113 V CA 1.861 64.084 62.300 -0.129 0.000 1.036 113 V CB -0.577 31.129 31.823 -0.195 0.000 0.654 113 V HN 0.559 nan 8.190 nan 0.000 0.451 114 L N -0.077 120.924 121.223 -0.370 0.000 2.093 114 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 114 L C 2.696 179.241 176.870 -0.542 0.000 1.085 114 L CA 1.434 55.983 54.840 -0.485 0.000 0.755 114 L CB -0.809 40.752 42.059 -0.829 0.000 0.904 114 L HN 0.360 nan 8.230 nan 0.000 0.435 115 A N -0.970 121.470 122.820 -0.635 0.000 1.898 115 A HA -0.257 4.061 4.320 -0.002 0.000 0.216 115 A C 2.252 179.845 177.584 0.015 0.000 1.181 115 A CA 1.471 53.347 52.037 -0.268 0.000 0.620 115 A CB -0.945 18.028 19.000 -0.045 0.000 0.819 115 A HN 0.482 nan 8.150 nan 0.000 0.442 116 H N -1.225 117.812 119.070 -0.055 0.000 2.319 116 H HA -0.207 4.348 4.556 -0.002 0.000 0.297 116 H C 2.055 177.382 175.328 -0.003 0.000 1.097 116 H CA 2.161 58.215 56.048 0.010 0.000 1.285 116 H CB -0.155 29.650 29.762 0.071 0.000 1.368 116 H HN 0.722 nan 8.280 nan 0.000 0.495 117 H N -1.474 117.437 119.070 -0.265 0.000 2.343 117 H HA -0.081 4.473 4.556 -0.003 0.000 0.303 117 H C 1.702 176.708 175.328 -0.537 0.000 1.068 117 H CA 1.079 56.844 56.048 -0.472 0.000 1.359 117 H CB 0.010 29.441 29.762 -0.553 0.000 1.402 117 H HN 0.335 nan 8.280 nan 0.000 0.515 118 F N 0.508 120.454 119.950 -0.007 0.000 2.776 118 F HA 0.143 4.668 4.527 -0.003 0.000 0.300 118 F C 1.894 177.719 175.800 0.041 0.000 1.116 118 F CA 0.307 58.320 58.000 0.021 0.000 1.375 118 F CB 0.314 39.354 39.000 0.067 0.000 1.109 118 F HN 0.241 nan 8.300 nan 0.000 0.585 119 G N 1.646 110.530 108.800 0.140 0.000 2.634 119 G HA2 -0.485 3.473 3.960 -0.002 0.000 0.309 119 G HA3 -0.485 3.473 3.960 -0.002 0.000 0.309 119 G C 1.484 176.497 174.900 0.187 0.000 1.265 119 G CA 0.725 45.895 45.100 0.117 0.000 0.998 119 G HN 0.314 nan 8.290 nan 0.000 0.551 120 K N 1.653 122.135 120.400 0.137 0.000 2.281 120 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 120 K C 2.146 178.834 176.600 0.147 0.000 1.046 120 K CA 2.465 58.827 56.287 0.125 0.000 0.938 120 K CB -0.387 32.162 32.500 0.082 0.000 0.737 120 K HN 0.737 nan 8.250 nan 0.000 0.458 121 E N -0.533 119.782 120.200 0.193 0.000 2.268 121 E HA -0.112 4.237 4.350 -0.002 0.000 0.195 121 E C -0.288 176.434 176.600 0.203 0.000 0.995 121 E CA 0.148 56.660 56.400 0.186 0.000 0.836 121 E CB -0.040 29.806 29.700 0.244 0.000 0.763 121 E HN 0.216 nan 8.360 nan 0.000 0.491 122 F N 2.321 122.328 119.950 0.094 0.000 2.626 122 F HA 0.077 4.602 4.527 -0.002 0.000 0.353 122 F C 0.221 176.061 175.800 0.067 0.000 1.230 122 F CA -0.392 57.650 58.000 0.070 0.000 1.298 122 F CB -0.321 38.737 39.000 0.095 0.000 1.670 122 F HN -0.212 nan 8.300 nan 0.000 0.633 123 T N 1.854 116.358 114.554 -0.084 0.000 2.860 123 T HA 0.178 4.526 4.350 -0.002 0.000 0.299 123 T C -1.544 173.055 174.700 -0.169 0.000 1.045 123 T CA -1.439 60.614 62.100 -0.079 0.000 1.071 123 T CB 1.150 69.991 68.868 -0.045 0.000 0.985 123 T HN 0.170 nan 8.240 nan 0.000 0.537 124 P HA -0.129 nan 4.420 nan 0.000 0.217 124 P C -1.235 176.002 177.300 -0.106 0.000 1.162 124 P CA 1.719 64.777 63.100 -0.070 0.000 0.901 124 P CB -1.103 30.583 31.700 -0.023 0.000 0.793 125 P HA -0.045 nan 4.420 nan 0.000 0.221 125 P C 1.590 178.815 177.300 -0.125 0.000 1.150 125 P CA 1.015 64.062 63.100 -0.088 0.000 0.800 125 P CB -0.360 31.303 31.700 -0.062 0.000 0.787 126 V N 0.407 120.203 119.914 -0.197 0.000 2.548 126 V HA -0.185 3.934 4.120 -0.002 0.000 0.249 126 V C 2.923 178.831 176.094 -0.310 0.000 1.055 126 V CA 1.622 63.792 62.300 -0.217 0.000 1.065 126 V CB -1.082 30.607 31.823 -0.224 0.000 0.681 126 V HN 0.164 nan 8.190 nan 0.000 0.462 127 Q N 0.152 119.619 119.800 -0.554 0.000 2.084 127 Q HA -0.199 4.139 4.340 -0.002 0.000 0.202 127 Q C 2.240 178.217 176.000 -0.038 0.000 0.978 127 Q CA 1.906 57.456 55.803 -0.423 0.000 0.844 127 Q CB -0.222 28.344 28.738 -0.288 0.000 0.898 127 Q HN 0.616 nan 8.270 nan 0.000 0.426 128 A N 0.758 123.544 122.820 -0.056 0.000 1.933 128 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 128 A C 2.244 179.824 177.584 -0.006 0.000 1.175 128 A CA 1.679 53.710 52.037 -0.009 0.000 0.628 128 A CB -0.814 18.172 19.000 -0.023 0.000 0.814 128 A HN 0.560 nan 8.150 nan 0.000 0.444 129 A N -1.644 121.152 122.820 -0.040 0.000 1.898 129 A HA -0.023 4.295 4.320 -0.002 0.000 0.216 129 A C 2.076 179.599 177.584 -0.102 0.000 1.181 129 A CA 1.419 53.398 52.037 -0.097 0.000 0.620 129 A CB -0.741 18.167 19.000 -0.154 0.000 0.819 129 A HN 0.548 nan 8.150 nan 0.000 0.442 130 Y N 0.319 120.637 120.300 0.030 0.000 2.242 130 Y HA -0.193 4.355 4.550 -0.002 0.000 0.291 130 Y C 2.835 178.808 175.900 0.122 0.000 1.137 130 Y CA 1.663 59.840 58.100 0.129 0.000 1.181 130 Y CB -0.059 38.579 38.460 0.296 0.000 0.989 130 Y HN 0.309 nan 8.280 nan 0.000 0.527 131 Q N 0.556 120.487 119.800 0.218 0.000 2.061 131 Q HA -0.207 4.131 4.340 -0.002 0.000 0.204 131 Q C 2.065 178.123 176.000 0.095 0.000 0.984 131 Q CA 1.524 57.420 55.803 0.155 0.000 0.846 131 Q CB -0.375 28.434 28.738 0.118 0.000 0.902 131 Q HN 0.496 nan 8.270 nan 0.000 0.421 132 K N -0.022 120.407 120.400 0.049 0.000 2.057 132 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 132 K C 2.229 178.827 176.600 -0.003 0.000 1.049 132 K CA 1.283 57.579 56.287 0.015 0.000 0.931 132 K CB -0.091 32.399 32.500 -0.017 0.000 0.714 132 K HN -0.010 nan 8.250 nan 0.000 0.440 133 V N 1.297 121.197 119.914 -0.023 0.000 2.270 133 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 133 V C 2.373 178.483 176.094 0.027 0.000 1.043 133 V CA 1.889 64.155 62.300 -0.058 0.000 1.014 133 V CB -0.485 31.236 31.823 -0.170 0.000 0.645 133 V HN 0.264 nan 8.190 nan 0.000 0.447 134 V N -0.592 119.416 119.914 0.155 0.000 2.490 134 V HA -0.127 3.992 4.120 -0.002 0.000 0.250 134 V C 2.414 178.566 176.094 0.096 0.000 1.061 134 V CA 1.911 64.334 62.300 0.204 0.000 1.064 134 V CB -1.259 30.712 31.823 0.247 0.000 0.670 134 V HN 0.378 nan 8.190 nan 0.000 0.461 135 A N 1.357 124.216 122.820 0.065 0.000 1.898 135 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 135 A C 2.409 179.993 177.584 -0.000 0.000 1.181 135 A CA 1.793 53.852 52.037 0.036 0.000 0.620 135 A CB -1.490 17.533 19.000 0.037 0.000 0.819 135 A HN 0.696 nan 8.150 nan 0.000 0.442 136 G N -0.381 108.407 108.800 -0.019 0.000 2.421 136 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.216 136 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.216 136 G C 1.513 176.357 174.900 -0.093 0.000 1.171 136 G CA 1.350 46.422 45.100 -0.047 0.000 0.775 136 G HN 0.318 nan 8.290 nan 0.000 0.543 137 V N 1.642 121.474 119.914 -0.136 0.000 2.295 137 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 137 V C 3.347 179.237 176.094 -0.341 0.000 1.049 137 V CA 2.029 64.141 62.300 -0.313 0.000 1.024 137 V CB -1.031 30.603 31.823 -0.316 0.000 0.648 137 V HN 0.478 nan 8.190 nan 0.000 0.447 138 A N 0.450 123.177 122.820 -0.155 0.000 1.908 138 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 138 A C 2.055 179.605 177.584 -0.057 0.000 1.181 138 A CA 2.507 54.500 52.037 -0.074 0.000 0.627 138 A CB -0.938 18.096 19.000 0.057 0.000 0.818 138 A HN 0.718 nan 8.150 nan 0.000 0.445 139 N N -0.031 118.643 118.700 -0.042 0.000 2.084 139 N HA -0.061 4.678 4.740 -0.002 0.000 0.190 139 N C 2.020 177.534 175.510 0.007 0.000 1.030 139 N CA 1.018 54.066 53.050 -0.003 0.000 0.849 139 N CB -0.283 38.204 38.487 -0.001 0.000 1.012 139 N HN 0.497 nan 8.380 nan 0.000 0.423 140 A N 1.359 124.142 122.820 -0.062 0.000 1.908 140 A HA -0.110 4.208 4.320 -0.002 0.000 0.218 140 A C 2.113 179.731 177.584 0.057 0.000 1.181 140 A CA 1.147 53.165 52.037 -0.031 0.000 0.627 140 A CB -0.747 18.234 19.000 -0.032 0.000 0.818 140 A HN 0.215 nan 8.150 nan 0.000 0.445 141 L N -1.314 119.776 121.223 -0.222 0.000 2.291 141 L HA -0.083 4.255 4.340 -0.002 0.000 0.214 141 L C 2.638 179.535 176.870 0.045 0.000 1.120 141 L CA 0.756 55.392 54.840 -0.340 0.000 0.799 141 L CB -0.162 41.215 42.059 -1.136 0.000 0.925 141 L HN 0.458 nan 8.230 nan 0.000 0.446 142 A N -1.175 121.722 122.820 0.128 0.000 2.220 142 A HA -0.085 4.233 4.320 -0.002 0.000 0.211 142 A C 1.879 179.636 177.584 0.288 0.000 1.176 142 A CA 0.451 52.598 52.037 0.183 0.000 0.834 142 A CB -0.630 18.381 19.000 0.018 0.000 0.868 142 A HN 0.627 nan 8.150 nan 0.000 0.488 143 H N -0.111 119.054 119.070 0.159 0.000 2.390 143 H HA -0.018 4.536 4.556 -0.002 0.000 0.298 143 H C 1.124 176.563 175.328 0.186 0.000 1.106 143 H CA 1.914 58.045 56.048 0.139 0.000 1.297 143 H CB 0.078 29.891 29.762 0.086 0.000 1.375 143 H HN 0.160 nan 8.280 nan 0.000 0.509 144 K N 0.560 120.783 120.400 -0.294 0.000 2.417 144 K HA 0.037 4.355 4.320 -0.002 0.000 0.196 144 K C -0.596 176.052 176.600 0.080 0.000 1.023 144 K CA -0.161 55.986 56.287 -0.234 0.000 1.122 144 K CB -0.035 32.282 32.500 -0.305 0.000 0.850 144 K HN 0.406 nan 8.250 nan 0.000 0.521 145 Y N 1.244 121.564 120.300 0.034 0.000 2.379 145 Y HA -0.009 4.539 4.550 -0.003 0.000 0.337 145 Y C 1.149 177.111 175.900 0.103 0.000 1.238 145 Y CA 0.110 58.242 58.100 0.053 0.000 1.405 145 Y CB 0.585 39.068 38.460 0.038 0.000 1.310 145 Y HN 0.286 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.149 119.070 0.132 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.096 56.048 0.079 0.000 1.023 146 H CB 0.000 29.779 29.762 0.028 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496