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 1zz7_1_B DATA FIRST_RESID 7 DATA SEQUENCE ASTGFAELLK DRREQVKMDH AALASLLGET PETVAAWENG EGGELTLTQL DATA SEQUENCE GRIAHVLGTS IGALTPPAGN DLDDGVIIQM PXXXXXXXXX XXXXXXYVYN DATA SEQUENCE CLVRTKRAPS LVPLVVDVLT DNPDDAKFNS GHAGNEFLFV LEGEIHMKWG DATA SEQUENCE XXXNPKEALL PTGASMFVEE HVPHAFTAAK GTGSAKLIAV NF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.633 177.584 0.082 0.000 1.274 7 A CA 0.000 52.060 52.037 0.038 0.000 0.836 7 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 8 S N 1.154 116.899 115.700 0.074 0.000 2.368 8 S HA -0.146 4.324 4.470 0.000 0.000 0.225 8 S C 2.145 176.845 174.600 0.168 0.000 1.030 8 S CA 2.393 60.671 58.200 0.131 0.000 0.999 8 S CB -0.738 62.517 63.200 0.091 0.000 0.844 8 S HN 1.085 nan 8.310 nan 0.000 0.459 9 T N 0.332 114.949 114.554 0.105 0.000 2.857 9 T HA 0.037 4.387 4.350 0.000 0.000 0.266 9 T C 2.013 176.759 174.700 0.076 0.000 1.048 9 T CA 1.274 63.423 62.100 0.081 0.000 1.139 9 T CB -0.941 67.960 68.868 0.054 0.000 0.874 9 T HN 0.368 nan 8.240 nan 0.000 0.455 10 G N 0.275 109.128 108.800 0.088 0.000 2.402 10 G HA2 -0.074 3.887 3.960 0.000 0.000 0.216 10 G HA3 -0.074 3.887 3.960 0.000 0.000 0.216 10 G C 1.297 176.259 174.900 0.103 0.000 1.162 10 G CA 0.588 45.735 45.100 0.078 0.000 0.777 10 G HN 0.550 nan 8.290 nan 0.000 0.539 11 F N 2.207 122.157 119.950 -0.000 0.000 2.186 11 F HA 0.103 4.630 4.527 0.000 0.000 0.299 11 F C 2.764 178.576 175.800 0.020 0.000 1.090 11 F CA 1.355 59.351 58.000 -0.007 0.000 1.307 11 F CB 0.015 38.990 39.000 -0.040 0.000 1.019 11 F HN 0.224 nan 8.300 nan 0.000 0.489 12 A N 0.563 123.315 122.820 -0.113 0.000 1.902 12 A HA -0.174 4.146 4.320 0.000 0.000 0.217 12 A C 2.104 179.599 177.584 -0.147 0.000 1.181 12 A CA 2.350 54.289 52.037 -0.163 0.000 0.623 12 A CB -1.604 17.405 19.000 0.015 0.000 0.818 12 A HN 0.518 nan 8.150 nan 0.000 0.443 13 E N 0.008 120.163 120.200 -0.075 0.000 2.047 13 E HA -0.031 4.319 4.350 0.000 0.000 0.191 13 E C 1.970 178.527 176.600 -0.071 0.000 0.987 13 E CA 1.247 57.617 56.400 -0.049 0.000 0.799 13 E CB -0.868 28.824 29.700 -0.014 0.000 0.752 13 E HN 0.610 nan 8.360 nan 0.000 0.449 14 L N -0.592 120.581 121.223 -0.082 0.000 2.141 14 L HA -0.061 4.279 4.340 0.000 0.000 0.209 14 L C 2.822 179.621 176.870 -0.118 0.000 1.094 14 L CA 1.095 55.894 54.840 -0.068 0.000 0.763 14 L CB -0.304 41.745 42.059 -0.016 0.000 0.908 14 L HN 0.373 nan 8.230 nan 0.000 0.437 15 L N 0.484 121.543 121.223 -0.273 0.000 2.017 15 L HA -0.221 4.119 4.340 0.000 0.000 0.208 15 L C 2.575 179.377 176.870 -0.113 0.000 1.073 15 L CA 1.880 56.551 54.840 -0.282 0.000 0.745 15 L CB -0.642 41.058 42.059 -0.599 0.000 0.894 15 L HN 0.127 nan 8.230 nan 0.000 0.432 16 K N -0.723 119.621 120.400 -0.093 0.000 2.032 16 K HA -0.222 4.099 4.320 0.000 0.000 0.209 16 K C 1.746 178.329 176.600 -0.028 0.000 1.048 16 K CA 2.008 58.279 56.287 -0.027 0.000 0.927 16 K CB -0.222 32.270 32.500 -0.012 0.000 0.712 16 K HN 0.374 nan 8.250 nan 0.000 0.441 17 D N 0.018 120.397 120.400 -0.035 0.000 2.092 17 D HA -0.179 4.461 4.640 0.000 0.000 0.193 17 D C 2.014 178.302 176.300 -0.019 0.000 0.994 17 D CA 1.235 55.221 54.000 -0.024 0.000 0.828 17 D CB -0.178 40.610 40.800 -0.020 0.000 0.963 17 D HN 0.118 nan 8.370 nan 0.000 0.450 18 R N 1.010 121.499 120.500 -0.019 0.000 2.081 18 R HA -0.049 4.291 4.340 0.000 0.000 0.235 18 R C 2.090 178.388 176.300 -0.003 0.000 1.131 18 R CA 1.525 57.620 56.100 -0.008 0.000 0.960 18 R CB -0.376 29.923 30.300 -0.001 0.000 0.856 18 R HN 0.108 nan 8.270 nan 0.000 0.436 19 R N 0.415 120.915 120.500 -0.001 0.000 2.083 19 R HA -0.143 4.197 4.340 0.000 0.000 0.237 19 R C 1.959 178.253 176.300 -0.009 0.000 1.137 19 R CA 2.141 58.246 56.100 0.008 0.000 0.951 19 R CB -0.269 30.047 30.300 0.027 0.000 0.851 19 R HN 0.389 nan 8.270 nan 0.000 0.434 20 E N 0.041 120.229 120.200 -0.021 0.000 2.110 20 E HA -0.259 4.091 4.350 0.000 0.000 0.193 20 E C 2.076 178.664 176.600 -0.020 0.000 0.988 20 E CA 1.275 57.657 56.400 -0.029 0.000 0.804 20 E CB -0.021 29.659 29.700 -0.032 0.000 0.745 20 E HN 0.453 nan 8.360 nan 0.000 0.458 21 Q N 0.488 120.280 119.800 -0.014 0.000 2.124 21 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 21 Q C 1.828 177.823 176.000 -0.009 0.000 0.977 21 Q CA 1.570 57.366 55.803 -0.011 0.000 0.850 21 Q CB 0.251 28.985 28.738 -0.007 0.000 0.901 21 Q HN 0.297 nan 8.270 nan 0.000 0.429 22 V N -2.584 117.325 119.914 -0.008 0.000 3.421 22 V HA 0.204 4.324 4.120 0.000 0.000 0.316 22 V C -0.308 175.781 176.094 -0.008 0.000 1.347 22 V CA -0.356 61.940 62.300 -0.007 0.000 1.183 22 V CB 0.092 31.912 31.823 -0.005 0.000 1.092 22 V HN 0.157 nan 8.190 nan 0.000 0.433 23 K N -0.178 120.214 120.400 -0.013 0.000 3.150 23 K HA -0.177 4.143 4.320 0.000 0.000 0.267 23 K C -0.239 176.352 176.600 -0.016 0.000 1.028 23 K CA 1.014 57.291 56.287 -0.017 0.000 0.753 23 K CB -1.825 30.667 32.500 -0.013 0.000 1.288 23 K HN 0.690 nan 8.250 nan 0.000 0.473 24 M N 1.045 120.636 119.600 -0.015 0.000 2.383 24 M HA 0.179 4.659 4.480 0.000 0.000 0.325 24 M C 0.303 176.585 176.300 -0.031 0.000 1.092 24 M CA -0.780 54.515 55.300 -0.009 0.000 0.961 24 M CB 1.769 34.377 32.600 0.013 0.000 1.672 24 M HN 0.126 nan 8.290 nan 0.000 0.438 25 D N -0.543 119.836 120.400 -0.035 0.000 2.387 25 D HA 0.220 4.860 4.640 0.000 0.000 0.255 25 D C 0.637 176.927 176.300 -0.018 0.000 1.081 25 D CA -0.333 53.616 54.000 -0.085 0.000 0.994 25 D CB 0.455 41.214 40.800 -0.069 0.000 1.127 25 D HN 0.603 nan 8.370 nan 0.000 0.513 26 H N -0.355 118.702 119.070 -0.021 0.000 2.321 26 H HA -0.216 4.340 4.556 0.000 0.000 0.295 26 H C 1.947 177.253 175.328 -0.038 0.000 1.102 26 H CA 1.721 57.748 56.048 -0.035 0.000 1.266 26 H CB 0.059 29.790 29.762 -0.052 0.000 1.363 26 H HN 0.552 nan 8.280 nan 0.000 0.492 27 A N 0.937 123.816 122.820 0.099 0.000 1.930 27 A HA -0.107 4.213 4.320 0.000 0.000 0.217 27 A C 2.558 180.161 177.584 0.032 0.000 1.175 27 A CA 1.318 53.379 52.037 0.041 0.000 0.627 27 A CB -0.892 18.122 19.000 0.025 0.000 0.815 27 A HN 0.488 nan 8.150 nan 0.000 0.443 28 A N -0.301 122.537 122.820 0.031 0.000 1.858 28 A HA -0.060 4.260 4.320 0.000 0.000 0.216 28 A C 2.143 179.752 177.584 0.042 0.000 1.190 28 A CA 1.814 53.868 52.037 0.027 0.000 0.617 28 A CB -0.698 18.313 19.000 0.018 0.000 0.827 28 A HN 0.754 nan 8.150 nan 0.000 0.443 29 L N -0.197 121.061 121.223 0.059 0.000 2.046 29 L HA -0.032 4.309 4.340 0.000 0.000 0.208 29 L C 2.635 179.553 176.870 0.079 0.000 1.077 29 L CA 2.228 57.117 54.840 0.083 0.000 0.747 29 L CB -0.950 41.179 42.059 0.117 0.000 0.896 29 L HN 0.350 nan 8.230 nan 0.000 0.432 30 A N -0.781 122.064 122.820 0.041 0.000 1.908 30 A HA -0.202 4.118 4.320 0.000 0.000 0.218 30 A C 2.549 180.146 177.584 0.022 0.000 1.181 30 A CA 2.396 54.433 52.037 0.000 0.000 0.627 30 A CB -1.382 17.585 19.000 -0.055 0.000 0.818 30 A HN 0.635 nan 8.150 nan 0.000 0.445 31 S N 0.003 115.718 115.700 0.026 0.000 2.368 31 S HA -0.040 4.431 4.470 0.000 0.000 0.225 31 S C 1.937 176.564 174.600 0.045 0.000 1.030 31 S CA 1.576 59.793 58.200 0.028 0.000 0.999 31 S CB -0.598 62.616 63.200 0.023 0.000 0.844 31 S HN 0.426 nan 8.310 nan 0.000 0.459 32 L N 0.192 121.450 121.223 0.057 0.000 2.191 32 L HA -0.046 4.295 4.340 0.000 0.000 0.212 32 L C 1.790 178.715 176.870 0.092 0.000 1.103 32 L CA 0.705 55.588 54.840 0.071 0.000 0.769 32 L CB -0.290 41.813 42.059 0.074 0.000 0.908 32 L HN 0.373 nan 8.230 nan 0.000 0.438 33 L N -0.814 120.472 121.223 0.106 0.000 2.607 33 L HA 0.241 4.581 4.340 0.000 0.000 0.228 33 L C 1.336 178.269 176.870 0.104 0.000 1.123 33 L CA 0.318 55.239 54.840 0.135 0.000 0.890 33 L CB -0.107 42.084 42.059 0.218 0.000 1.103 33 L HN 0.390 nan 8.230 nan 0.000 0.468 34 G N 0.609 109.451 108.800 0.069 0.000 2.221 34 G HA2 -0.212 3.749 3.960 0.000 0.000 0.265 34 G HA3 -0.212 3.749 3.960 0.000 0.000 0.265 34 G C 0.056 174.979 174.900 0.038 0.000 1.041 34 G CA 0.081 45.209 45.100 0.048 0.000 0.807 34 G HN 0.345 nan 8.290 nan 0.000 0.502 35 E N -0.270 119.943 120.200 0.021 0.000 2.299 35 E HA 0.631 4.981 4.350 0.000 0.000 0.260 35 E C 0.721 177.277 176.600 -0.074 0.000 0.944 35 E CA 0.063 56.445 56.400 -0.031 0.000 0.815 35 E CB 1.308 30.959 29.700 -0.081 0.000 1.252 35 E HN 0.441 nan 8.360 nan 0.000 0.418 36 T N -2.139 112.346 114.554 -0.116 0.000 2.899 36 T HA 0.255 4.605 4.350 0.000 0.000 0.284 36 T C -1.746 172.852 174.700 -0.171 0.000 1.004 36 T CA -1.610 60.423 62.100 -0.111 0.000 1.043 36 T CB 1.380 70.187 68.868 -0.101 0.000 1.013 36 T HN 0.116 nan 8.240 nan 0.000 0.518 37 P HA -0.036 nan 4.420 nan 0.000 0.222 37 P C 0.841 177.991 177.300 -0.250 0.000 1.147 37 P CA 0.922 63.937 63.100 -0.142 0.000 0.790 37 P CB 0.202 31.878 31.700 -0.039 0.000 0.780 38 E N -0.413 119.659 120.200 -0.213 0.000 2.106 38 E HA -0.088 4.262 4.350 0.000 0.000 0.192 38 E C 2.170 178.569 176.600 -0.335 0.000 0.984 38 E CA 1.424 57.686 56.400 -0.229 0.000 0.806 38 E CB -1.421 28.192 29.700 -0.146 0.000 0.750 38 E HN 0.180 nan 8.360 nan 0.000 0.458 39 T N 0.166 114.483 114.554 -0.394 0.000 2.746 39 T HA -0.120 4.230 4.350 0.000 0.000 0.267 39 T C 1.923 175.989 174.700 -1.056 0.000 1.039 39 T CA 1.231 62.967 62.100 -0.607 0.000 1.142 39 T CB -0.224 68.306 68.868 -0.563 0.000 0.866 39 T HN -0.021 nan 8.240 nan 0.000 0.444 40 V N 1.595 120.954 119.914 -0.926 0.000 2.358 40 V HA -0.130 3.990 4.120 0.000 0.000 0.246 40 V C 2.850 178.606 176.094 -0.564 0.000 1.047 40 V CA 1.573 63.394 62.300 -0.799 0.000 1.035 40 V CB -1.178 30.407 31.823 -0.396 0.000 0.658 40 V HN 0.508 nan 8.190 nan 0.000 0.452 41 A N 0.198 122.584 122.820 -0.724 0.000 1.908 41 A HA -0.142 4.178 4.320 0.000 0.000 0.218 41 A C 2.433 179.857 177.584 -0.266 0.000 1.181 41 A CA 2.125 53.767 52.037 -0.658 0.000 0.627 41 A CB -0.774 17.906 19.000 -0.532 0.000 0.818 41 A HN 0.573 nan 8.150 nan 0.000 0.445 42 A N -1.183 121.482 122.820 -0.259 0.000 1.933 42 A HA -0.142 4.178 4.320 0.000 0.000 0.218 42 A C 1.967 179.610 177.584 0.097 0.000 1.175 42 A CA 1.461 53.442 52.037 -0.093 0.000 0.628 42 A CB -0.772 18.158 19.000 -0.116 0.000 0.814 42 A HN 0.755 nan 8.150 nan 0.000 0.444 43 W N 0.396 121.693 121.300 -0.004 0.000 2.388 43 W HA -0.035 4.625 4.660 0.000 0.000 0.294 43 W C 1.810 178.326 176.519 -0.005 0.000 1.212 43 W CA 0.946 58.332 57.345 0.068 0.000 1.271 43 W CB -0.966 28.579 29.460 0.142 0.000 1.126 43 W HN 0.531 nan 8.180 nan 0.000 0.535 44 E N -0.458 119.840 120.200 0.163 0.000 2.511 44 E HA -0.083 4.267 4.350 0.000 0.000 0.196 44 E C 1.197 177.834 176.600 0.061 0.000 1.066 44 E CA 0.213 56.652 56.400 0.065 0.000 0.871 44 E CB -0.434 29.315 29.700 0.083 0.000 0.863 44 E HN 0.391 nan 8.360 nan 0.000 0.520 45 N N -0.013 118.731 118.700 0.074 0.000 2.251 45 N HA 0.025 4.765 4.740 0.000 0.000 0.217 45 N C 0.616 176.173 175.510 0.079 0.000 1.124 45 N CA 0.328 53.413 53.050 0.057 0.000 0.843 45 N CB 0.455 38.962 38.487 0.034 0.000 1.024 45 N HN 0.169 nan 8.380 nan 0.000 0.501 46 G N 1.311 110.177 108.800 0.110 0.000 2.148 46 G HA2 -0.266 3.695 3.960 0.000 0.000 0.254 46 G HA3 -0.266 3.695 3.960 0.000 0.000 0.254 46 G C 0.178 175.167 174.900 0.149 0.000 0.981 46 G CA 0.213 45.388 45.100 0.124 0.000 0.670 46 G HN 0.591 nan 8.290 nan 0.000 0.528 47 E N 0.069 120.383 120.200 0.189 0.000 2.394 47 E HA 0.366 4.716 4.350 0.000 0.000 0.191 47 E C 1.903 178.672 176.600 0.282 0.000 1.044 47 E CA 0.209 56.727 56.400 0.197 0.000 0.939 47 E CB 0.265 30.064 29.700 0.164 0.000 1.089 47 E HN 0.415 nan 8.360 nan 0.000 0.456 48 G N 0.448 109.415 108.800 0.278 0.000 3.141 48 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 48 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 48 G C 1.290 176.158 174.900 -0.054 0.000 1.170 48 G CA 0.187 45.363 45.100 0.127 0.000 0.769 48 G HN 0.353 nan 8.290 nan 0.000 0.546 49 G N 1.055 109.864 108.800 0.015 0.000 2.507 49 G HA2 -0.185 3.775 3.960 0.000 0.000 0.221 49 G HA3 -0.185 3.775 3.960 0.000 0.000 0.221 49 G C 1.369 176.228 174.900 -0.067 0.000 1.119 49 G CA 0.660 45.741 45.100 -0.032 0.000 0.751 49 G HN 0.418 nan 8.290 nan 0.000 0.574 50 E N -0.088 120.086 120.200 -0.043 0.000 2.463 50 E HA 0.194 4.544 4.350 0.000 0.000 0.193 50 E C 0.714 177.263 176.600 -0.085 0.000 1.041 50 E CA -0.326 56.046 56.400 -0.046 0.000 0.879 50 E CB 0.155 29.855 29.700 -0.001 0.000 0.997 50 E HN 0.374 nan 8.360 nan 0.000 0.478 51 L N 2.311 123.431 121.223 -0.172 0.000 2.499 51 L HA 0.000 4.341 4.340 0.000 0.000 0.273 51 L C 1.197 177.942 176.870 -0.207 0.000 1.195 51 L CA 0.145 54.839 54.840 -0.243 0.000 0.882 51 L CB 0.196 41.957 42.059 -0.497 0.000 1.133 51 L HN 0.024 nan 8.230 nan 0.000 0.483 52 T N 0.041 114.506 114.554 -0.148 0.000 2.816 52 T HA 0.141 4.491 4.350 0.000 0.000 0.282 52 T C 0.976 175.593 174.700 -0.138 0.000 0.993 52 T CA -0.814 61.216 62.100 -0.117 0.000 0.994 52 T CB 1.116 69.942 68.868 -0.071 0.000 1.025 52 T HN 0.478 nan 8.240 nan 0.000 0.529 53 L N 1.393 122.551 121.223 -0.108 0.000 2.012 53 L HA -0.035 4.305 4.340 0.000 0.000 0.210 53 L C 2.567 179.385 176.870 -0.086 0.000 1.073 53 L CA 2.250 57.030 54.840 -0.100 0.000 0.748 53 L CB -1.664 40.352 42.059 -0.071 0.000 0.891 53 L HN 0.955 nan 8.230 nan 0.000 0.431 54 T N -0.595 113.919 114.554 -0.066 0.000 2.746 54 T HA -0.216 4.134 4.350 0.000 0.000 0.267 54 T C 1.821 176.490 174.700 -0.053 0.000 1.039 54 T CA 1.830 63.900 62.100 -0.049 0.000 1.142 54 T CB -0.208 68.638 68.868 -0.036 0.000 0.866 54 T HN 0.518 nan 8.240 nan 0.000 0.444 55 Q N 0.333 120.089 119.800 -0.072 0.000 2.119 55 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 55 Q C 2.372 178.301 176.000 -0.119 0.000 0.972 55 Q CA 0.969 56.725 55.803 -0.078 0.000 0.847 55 Q CB -0.369 28.308 28.738 -0.101 0.000 0.903 55 Q HN 0.470 nan 8.270 nan 0.000 0.433 56 L N -0.200 120.920 121.223 -0.171 0.000 2.083 56 L HA -0.110 4.230 4.340 0.000 0.000 0.209 56 L C 2.382 179.211 176.870 -0.069 0.000 1.083 56 L CA 1.059 55.786 54.840 -0.189 0.000 0.752 56 L CB -0.711 41.203 42.059 -0.242 0.000 0.899 56 L HN 0.328 nan 8.230 nan 0.000 0.433 57 G N -0.247 108.525 108.800 -0.047 0.000 2.422 57 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 57 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 57 G C 1.731 176.660 174.900 0.048 0.000 1.146 57 G CA 0.648 45.748 45.100 0.000 0.000 0.769 57 G HN 0.182 nan 8.290 nan 0.000 0.547 58 R N 0.513 121.035 120.500 0.037 0.000 2.073 58 R HA 0.165 4.505 4.340 0.000 0.000 0.229 58 R C 2.489 178.869 176.300 0.133 0.000 1.120 58 R CA 0.925 57.079 56.100 0.090 0.000 0.967 58 R CB -0.663 29.677 30.300 0.066 0.000 0.862 58 R HN 0.416 nan 8.270 nan 0.000 0.436 59 I N 0.336 120.959 120.570 0.089 0.000 2.179 59 I HA -0.260 3.910 4.170 0.000 0.000 0.242 59 I C 2.280 178.467 176.117 0.117 0.000 1.088 59 I CA 1.469 62.840 61.300 0.119 0.000 1.357 59 I CB -0.453 37.597 38.000 0.084 0.000 1.051 59 I HN 0.287 nan 8.210 nan 0.000 0.409 60 A N 0.071 122.951 122.820 0.099 0.000 1.902 60 A HA -0.311 4.009 4.320 0.000 0.000 0.217 60 A C 2.176 179.808 177.584 0.081 0.000 1.181 60 A CA 2.196 54.285 52.037 0.087 0.000 0.623 60 A CB -1.008 18.036 19.000 0.072 0.000 0.818 60 A HN 0.556 nan 8.150 nan 0.000 0.443 61 H N 0.475 119.566 119.070 0.035 0.000 2.267 61 H HA -0.134 4.422 4.556 0.000 0.000 0.297 61 H C 2.034 177.386 175.328 0.039 0.000 1.080 61 H CA 3.048 59.114 56.048 0.032 0.000 1.278 61 H CB -0.423 29.354 29.762 0.026 0.000 1.365 61 H HN 0.325 nan 8.280 nan 0.000 0.489 62 V N -0.554 119.340 119.914 -0.032 0.000 2.594 62 V HA -0.132 3.988 4.120 0.000 0.000 0.253 62 V C 1.993 178.047 176.094 -0.066 0.000 1.069 62 V CA 1.903 64.163 62.300 -0.066 0.000 1.082 62 V CB -0.808 31.061 31.823 0.075 0.000 0.680 62 V HN 0.397 nan 8.190 nan 0.000 0.469 63 L N 1.396 122.605 121.223 -0.023 0.000 2.627 63 L HA 0.444 4.784 4.340 0.000 0.000 0.232 63 L C 1.794 178.642 176.870 -0.037 0.000 1.150 63 L CA 0.497 55.332 54.840 -0.009 0.000 0.917 63 L CB -0.791 41.287 42.059 0.032 0.000 1.104 63 L HN 0.606 nan 8.230 nan 0.000 0.445 64 G N 0.733 109.476 108.800 -0.095 0.000 2.341 64 G HA2 -0.304 3.656 3.960 0.000 0.000 0.292 64 G HA3 -0.304 3.656 3.960 0.000 0.000 0.292 64 G C 0.241 175.122 174.900 -0.032 0.000 1.021 64 G CA 0.882 45.928 45.100 -0.090 0.000 0.905 64 G HN 0.380 nan 8.290 nan 0.000 0.508 65 T N -1.603 112.947 114.554 -0.007 0.000 2.618 65 T HA 0.777 5.127 4.350 0.000 0.000 0.286 65 T C 0.540 175.259 174.700 0.033 0.000 1.027 65 T CA 0.717 62.826 62.100 0.015 0.000 1.063 65 T CB 1.232 70.112 68.868 0.020 0.000 1.440 65 T HN 1.164 nan 8.240 nan 0.000 0.505 66 S N -0.133 115.588 115.700 0.035 0.000 2.718 66 S HA 0.542 5.012 4.470 0.000 0.000 0.300 66 S C 1.489 176.114 174.600 0.043 0.000 1.117 66 S CA -0.837 57.386 58.200 0.038 0.000 1.002 66 S CB 0.555 63.773 63.200 0.030 0.000 1.092 66 S HN 0.635 nan 8.310 nan 0.000 0.542 67 I N 1.023 121.612 120.570 0.032 0.000 2.286 67 I HA -0.071 4.099 4.170 0.000 0.000 0.248 67 I C 2.641 178.779 176.117 0.035 0.000 1.115 67 I CA 1.454 62.769 61.300 0.025 0.000 1.392 67 I CB -1.027 36.967 38.000 -0.010 0.000 1.065 67 I HN 0.944 nan 8.210 nan 0.000 0.418 68 G N 0.643 109.459 108.800 0.027 0.000 2.442 68 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 68 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 68 G C 1.804 176.727 174.900 0.039 0.000 1.141 68 G CA 0.784 45.901 45.100 0.028 0.000 0.763 68 G HN 0.499 nan 8.290 nan 0.000 0.554 69 A N 0.062 122.906 122.820 0.041 0.000 2.121 69 A HA 0.271 4.591 4.320 0.000 0.000 0.218 69 A C 2.076 179.693 177.584 0.056 0.000 1.154 69 A CA 0.703 52.764 52.037 0.041 0.000 0.679 69 A CB -0.160 18.860 19.000 0.033 0.000 0.795 69 A HN 0.372 nan 8.150 nan 0.000 0.458 70 L N 0.228 121.503 121.223 0.088 0.000 2.667 70 L HA 0.142 4.482 4.340 0.000 0.000 0.232 70 L C 0.334 177.330 176.870 0.210 0.000 1.138 70 L CA 0.241 55.168 54.840 0.145 0.000 0.921 70 L CB -0.067 42.131 42.059 0.232 0.000 1.180 70 L HN 0.398 nan 8.230 nan 0.000 0.487 71 T N -2.600 112.030 114.554 0.127 0.000 2.887 71 T HA 0.540 4.890 4.350 0.000 0.000 0.288 71 T C -2.673 172.069 174.700 0.069 0.000 1.021 71 T CA -2.023 60.144 62.100 0.111 0.000 1.000 71 T CB 2.148 71.049 68.868 0.056 0.000 1.034 71 T HN -0.207 nan 8.240 nan 0.000 0.467 72 P HA 0.283 nan 4.420 nan 0.000 0.271 72 P C -2.199 175.119 177.300 0.030 0.000 1.233 72 P CA -0.903 62.222 63.100 0.043 0.000 0.789 72 P CB -0.569 31.156 31.700 0.043 0.000 0.951 73 P HA 0.093 nan 4.420 nan 0.000 0.273 73 P C 0.824 178.133 177.300 0.016 0.000 1.250 73 P CA -0.299 62.812 63.100 0.019 0.000 0.793 73 P CB 0.296 32.006 31.700 0.017 0.000 1.011 74 A N 0.859 123.686 122.820 0.013 0.000 1.971 74 A HA 0.110 4.430 4.320 0.000 0.000 0.222 74 A C 1.194 178.783 177.584 0.010 0.000 1.182 74 A CA 2.049 54.092 52.037 0.010 0.000 0.649 74 A CB -1.527 17.478 19.000 0.009 0.000 0.818 74 A HN 1.113 nan 8.150 nan 0.000 0.458 75 G N -2.254 106.552 108.800 0.011 0.000 2.462 75 G HA2 0.093 4.053 3.960 0.000 0.000 0.685 75 G HA3 0.093 4.053 3.960 0.000 0.000 0.685 75 G C -0.931 173.974 174.900 0.008 0.000 1.295 75 G CA -0.099 45.007 45.100 0.010 0.000 0.941 75 G HN 0.676 nan 8.290 nan 0.000 0.554 76 N N 0.575 119.279 118.700 0.007 0.000 2.407 76 N HA 0.498 5.238 4.740 0.000 0.000 0.277 76 N C -0.327 175.186 175.510 0.005 0.000 0.995 76 N CA 0.053 53.107 53.050 0.006 0.000 0.903 76 N CB 1.654 40.144 38.487 0.005 0.000 1.218 76 N HN 0.634 nan 8.380 nan 0.000 0.487 77 D N 2.793 123.195 120.400 0.004 0.000 2.501 77 D HA 0.171 4.812 4.640 0.000 0.000 0.224 77 D C 0.276 176.577 176.300 0.002 0.000 1.202 77 D CA -0.077 53.925 54.000 0.003 0.000 0.829 77 D CB 0.003 40.805 40.800 0.003 0.000 1.023 77 D HN 0.280 nan 8.370 nan 0.000 0.499 78 L N 0.055 121.279 121.223 0.001 0.000 2.399 78 L HA 0.435 4.775 4.340 0.000 0.000 0.265 78 L C -0.097 176.772 176.870 -0.001 0.000 1.089 78 L CA -0.870 53.969 54.840 -0.001 0.000 0.802 78 L CB 1.003 43.061 42.059 -0.002 0.000 1.180 78 L HN -0.130 nan 8.230 nan 0.000 0.454 79 D N 0.961 121.359 120.400 -0.003 0.000 2.472 79 D HA 0.160 4.801 4.640 0.000 0.000 0.234 79 D C -0.599 175.699 176.300 -0.004 0.000 1.088 79 D CA -0.317 53.681 54.000 -0.003 0.000 0.882 79 D CB 0.392 41.190 40.800 -0.003 0.000 1.037 79 D HN 0.446 nan 8.370 nan 0.000 0.520 80 D N 3.175 123.573 120.400 -0.004 0.000 2.723 80 D HA -0.138 4.502 4.640 0.000 0.000 0.236 80 D C 1.119 177.415 176.300 -0.006 0.000 1.138 80 D CA 1.724 55.721 54.000 -0.005 0.000 0.676 80 D CB -1.138 39.659 40.800 -0.005 0.000 1.069 80 D HN 0.832 nan 8.370 nan 0.000 0.430 81 G N -2.631 106.166 108.800 -0.006 0.000 2.179 81 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 81 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 81 G C 0.283 175.178 174.900 -0.009 0.000 0.977 81 G CA 0.233 45.328 45.100 -0.007 0.000 0.641 81 G HN 0.764 nan 8.290 nan 0.000 0.533 82 V N 0.732 120.640 119.914 -0.008 0.000 2.876 82 V HA 0.824 4.944 4.120 0.000 0.000 0.312 82 V C -0.157 175.933 176.094 -0.007 0.000 1.085 82 V CA -0.661 61.633 62.300 -0.010 0.000 0.945 82 V CB 2.366 34.182 31.823 -0.012 0.000 1.017 82 V HN 0.495 nan 8.190 nan 0.000 0.428 83 I N 4.949 125.514 120.570 -0.007 0.000 2.569 83 I HA 0.702 4.872 4.170 0.000 0.000 0.290 83 I C -1.233 174.881 176.117 -0.006 0.000 1.088 83 I CA -0.724 60.573 61.300 -0.005 0.000 1.047 83 I CB 1.766 39.765 38.000 -0.002 0.000 1.237 83 I HN 0.783 nan 8.210 nan 0.000 0.421 84 I N 3.899 124.466 120.570 -0.004 0.000 2.846 84 I HA 0.621 4.791 4.170 0.000 0.000 0.307 84 I C -1.051 175.066 176.117 -0.001 0.000 1.053 84 I CA -0.523 60.774 61.300 -0.004 0.000 1.050 84 I CB 1.908 39.904 38.000 -0.006 0.000 1.239 84 I HN 0.663 nan 8.210 nan 0.000 0.439 85 Q N 4.660 124.460 119.800 -0.000 0.000 2.294 85 Q HA 0.448 4.788 4.340 0.000 0.000 0.264 85 Q C -1.551 174.451 176.000 0.003 0.000 0.992 85 Q CA -0.832 54.973 55.803 0.003 0.000 0.747 85 Q CB 1.447 30.189 28.738 0.006 0.000 1.262 85 Q HN 0.683 nan 8.270 nan 0.000 0.452 86 M N 3.725 123.327 119.600 0.003 0.000 2.240 86 M HA 0.323 4.803 4.480 0.000 0.000 0.333 86 M C -1.669 174.635 176.300 0.005 0.000 1.110 86 M CA -1.394 53.908 55.300 0.003 0.000 1.173 86 M CB -0.557 32.044 32.600 0.002 0.000 1.458 86 M HN 0.626 nan 8.290 nan 0.000 0.458 104 V N 4.031 123.749 119.914 -0.326 0.000 2.384 104 V HA 0.564 4.684 4.120 0.000 0.000 0.287 104 V C -0.770 175.150 176.094 -0.289 0.000 1.020 104 V CA -1.385 60.782 62.300 -0.221 0.000 0.850 104 V CB 1.090 32.859 31.823 -0.089 0.000 0.987 104 V HN 0.798 nan 8.190 nan 0.000 0.436 105 Y N 3.426 123.733 120.300 0.011 0.000 2.341 105 Y HA 0.421 4.971 4.550 0.000 0.000 0.340 105 Y C 0.815 176.720 175.900 0.009 0.000 0.997 105 Y CA -0.497 57.610 58.100 0.011 0.000 1.149 105 Y CB 0.907 39.376 38.460 0.015 0.000 1.171 105 Y HN 0.546 nan 8.280 nan 0.000 0.494 106 N N 3.570 122.353 118.700 0.137 0.000 2.558 106 N HA 0.217 4.957 4.740 0.000 0.000 0.242 106 N C -1.301 174.260 175.510 0.085 0.000 0.979 106 N CA -0.335 52.766 53.050 0.085 0.000 0.931 106 N CB 1.189 39.702 38.487 0.044 0.000 1.122 106 N HN 0.517 nan 8.380 nan 0.000 0.508 107 C N 3.060 122.405 119.300 0.076 0.000 2.629 107 C HA 0.277 4.737 4.460 0.000 0.000 0.410 107 C C 1.407 176.422 174.990 0.041 0.000 1.339 107 C CA -0.582 58.470 59.018 0.057 0.000 1.810 107 C CB -1.137 26.627 27.740 0.039 0.000 2.549 107 C HN 0.514 nan 8.230 nan 0.000 0.589 108 L N 2.959 124.206 121.223 0.039 0.000 2.569 108 L HA 0.463 4.803 4.340 0.000 0.000 0.247 108 L C 0.652 177.536 176.870 0.023 0.000 1.135 108 L CA -0.647 54.211 54.840 0.030 0.000 0.812 108 L CB 0.076 42.155 42.059 0.033 0.000 1.431 108 L HN 0.387 nan 8.230 nan 0.000 0.499 109 V N 1.472 121.396 119.914 0.016 0.000 2.694 109 V HA 0.027 4.147 4.120 0.000 0.000 0.306 109 V C 0.206 176.308 176.094 0.013 0.000 1.054 109 V CA 0.549 62.856 62.300 0.011 0.000 1.161 109 V CB 0.172 31.998 31.823 0.006 0.000 0.916 109 V HN 0.615 nan 8.190 nan 0.000 0.490 110 R N 3.494 124.000 120.500 0.011 0.000 2.912 110 R HA 0.713 5.053 4.340 0.000 0.000 0.262 110 R C -0.928 175.377 176.300 0.008 0.000 1.057 110 R CA -0.655 55.452 56.100 0.012 0.000 0.981 110 R CB 2.211 32.517 30.300 0.010 0.000 1.201 110 R HN 0.712 nan 8.270 nan 0.000 0.484 111 T N -0.467 114.093 114.554 0.009 0.000 2.982 111 T HA 0.218 4.568 4.350 0.000 0.000 0.321 111 T C 0.035 174.741 174.700 0.009 0.000 1.229 111 T CA -0.710 61.394 62.100 0.007 0.000 1.044 111 T CB 1.534 70.405 68.868 0.006 0.000 1.184 111 T HN 0.539 nan 8.240 nan 0.000 0.477 112 K N 1.796 122.200 120.400 0.007 0.000 2.439 112 K HA 0.065 4.386 4.320 0.000 0.000 0.197 112 K C 1.747 178.353 176.600 0.010 0.000 1.041 112 K CA 0.359 56.651 56.287 0.008 0.000 0.970 112 K CB 0.139 32.643 32.500 0.006 0.000 0.773 112 K HN 0.324 nan 8.250 nan 0.000 0.479 113 R N 0.071 120.577 120.500 0.009 0.000 2.275 113 R HA 0.065 4.406 4.340 0.000 0.000 0.199 113 R C 0.552 176.860 176.300 0.013 0.000 0.989 113 R CA 0.367 56.473 56.100 0.010 0.000 1.016 113 R CB 0.415 30.718 30.300 0.006 0.000 0.918 113 R HN 0.029 nan 8.270 nan 0.000 0.473 114 A N 0.614 123.444 122.820 0.016 0.000 3.474 114 A HA 0.383 4.703 4.320 0.000 0.000 0.251 114 A C -2.136 175.464 177.584 0.027 0.000 1.062 114 A CA -0.902 51.150 52.037 0.025 0.000 0.945 114 A CB 0.797 19.814 19.000 0.028 0.000 1.296 114 A HN -0.108 nan 8.150 nan 0.000 0.592 115 P HA -0.271 nan 4.420 nan 0.000 0.218 115 P C 1.777 179.088 177.300 0.018 0.000 1.154 115 P CA 2.386 65.496 63.100 0.016 0.000 0.872 115 P CB 0.196 31.903 31.700 0.012 0.000 0.790 116 S N -1.730 113.985 115.700 0.025 0.000 2.603 116 S HA -0.032 4.439 4.470 0.000 0.000 0.229 116 S C 0.721 175.348 174.600 0.045 0.000 0.972 116 S CA -0.194 58.019 58.200 0.022 0.000 0.935 116 S CB -1.130 62.080 63.200 0.015 0.000 0.769 116 S HN 0.006 nan 8.310 nan 0.000 0.536 117 L N 2.593 123.852 121.223 0.061 0.000 2.325 117 L HA 0.501 4.841 4.340 0.000 0.000 0.284 117 L C -0.929 175.972 176.870 0.051 0.000 1.089 117 L CA -0.031 54.860 54.840 0.084 0.000 0.836 117 L CB 0.937 43.038 42.059 0.069 0.000 1.184 117 L HN 0.098 nan 8.230 nan 0.000 0.444 118 V N 7.985 127.931 119.914 0.053 0.000 2.380 118 V HA 0.402 4.522 4.120 0.000 0.000 0.268 118 V C -2.245 173.877 176.094 0.046 0.000 1.008 118 V CA -0.949 61.367 62.300 0.026 0.000 0.823 118 V CB 1.137 32.952 31.823 -0.014 0.000 1.053 118 V HN 0.710 nan 8.190 nan 0.000 0.446 119 P HA 0.632 nan 4.420 nan 0.000 0.288 119 P C -1.094 176.244 177.300 0.063 0.000 1.267 119 P CA -0.346 62.796 63.100 0.070 0.000 0.815 119 P CB 2.285 34.022 31.700 0.062 0.000 0.989 120 L N 1.596 122.865 121.223 0.076 0.000 2.469 120 L HA 0.512 4.852 4.340 0.000 0.000 0.256 120 L C -0.592 176.321 176.870 0.073 0.000 1.006 120 L CA -1.336 53.557 54.840 0.089 0.000 0.832 120 L CB 2.454 44.600 42.059 0.145 0.000 1.421 120 L HN 0.021 nan 8.230 nan 0.000 0.410 121 V N 2.350 122.301 119.914 0.063 0.000 2.334 121 V HA 0.361 4.481 4.120 0.000 0.000 0.281 121 V C -0.216 175.882 176.094 0.008 0.000 1.016 121 V CA -0.582 61.736 62.300 0.030 0.000 0.832 121 V CB 1.778 33.616 31.823 0.024 0.000 0.999 121 V HN 0.396 nan 8.190 nan 0.000 0.439 122 V N 4.273 124.166 119.914 -0.035 0.000 2.394 122 V HA 0.365 4.485 4.120 0.000 0.000 0.282 122 V C -0.038 175.973 176.094 -0.139 0.000 1.031 122 V CA -0.698 61.531 62.300 -0.119 0.000 0.881 122 V CB 1.593 33.336 31.823 -0.132 0.000 0.982 122 V HN 0.754 nan 8.190 nan 0.000 0.451 123 D N 3.866 124.169 120.400 -0.163 0.000 2.339 123 D HA 0.249 4.889 4.640 0.000 0.000 0.241 123 D C -0.355 175.861 176.300 -0.139 0.000 1.183 123 D CA 0.002 53.928 54.000 -0.122 0.000 0.859 123 D CB 2.066 42.807 40.800 -0.098 0.000 1.067 123 D HN 0.272 nan 8.370 nan 0.000 0.484 124 V N 4.581 124.433 119.914 -0.103 0.000 2.353 124 V HA 0.117 4.237 4.120 0.000 0.000 0.264 124 V C 1.337 177.399 176.094 -0.054 0.000 1.049 124 V CA -0.266 61.988 62.300 -0.076 0.000 0.896 124 V CB 1.035 32.828 31.823 -0.049 0.000 1.025 124 V HN 0.455 nan 8.190 nan 0.000 0.475 125 L N 3.282 124.474 121.223 -0.053 0.000 2.640 125 L HA 0.220 4.560 4.340 0.000 0.000 0.230 125 L C 1.071 177.926 176.870 -0.025 0.000 1.123 125 L CA 0.386 55.204 54.840 -0.037 0.000 0.900 125 L CB 0.525 42.560 42.059 -0.040 0.000 1.146 125 L HN 0.697 nan 8.230 nan 0.000 0.484 126 T N -0.653 113.889 114.554 -0.020 0.000 2.824 126 T HA 0.274 4.625 4.350 0.000 0.000 0.280 126 T C -0.212 174.482 174.700 -0.010 0.000 0.995 126 T CA -0.582 61.509 62.100 -0.015 0.000 1.009 126 T CB 1.206 70.066 68.868 -0.014 0.000 0.955 126 T HN 0.256 nan 8.240 nan 0.000 0.452 127 D N 1.671 122.063 120.400 -0.013 0.000 2.804 127 D HA 0.171 4.811 4.640 0.000 0.000 0.308 127 D C -0.109 176.176 176.300 -0.025 0.000 1.371 127 D CA -0.470 53.524 54.000 -0.010 0.000 0.823 127 D CB -0.886 39.911 40.800 -0.004 0.000 1.126 127 D HN 0.562 nan 8.370 nan 0.000 0.467 128 N N 1.492 120.169 118.700 -0.038 0.000 2.696 128 N HA 0.392 5.132 4.740 0.000 0.000 0.246 128 N C -2.158 173.295 175.510 -0.094 0.000 1.057 128 N CA -1.437 51.580 53.050 -0.055 0.000 0.867 128 N CB 1.236 39.701 38.487 -0.037 0.000 1.141 128 N HN -0.135 nan 8.380 nan 0.000 0.517 129 P HA -0.132 nan 4.420 nan 0.000 0.216 129 P C 0.662 177.849 177.300 -0.187 0.000 1.150 129 P CA 0.799 63.714 63.100 -0.309 0.000 0.837 129 P CB 0.379 31.636 31.700 -0.739 0.000 0.786 130 D N -0.755 119.567 120.400 -0.130 0.000 2.280 130 D HA -0.159 4.481 4.640 0.000 0.000 0.206 130 D C 0.891 177.169 176.300 -0.037 0.000 0.988 130 D CA 1.856 55.816 54.000 -0.067 0.000 0.886 130 D CB -0.519 40.253 40.800 -0.046 0.000 0.914 130 D HN 0.326 nan 8.370 nan 0.000 0.473 131 D N -0.529 119.847 120.400 -0.041 0.000 2.891 131 D HA 0.541 5.181 4.640 0.000 0.000 0.312 131 D C 0.298 176.591 176.300 -0.012 0.000 1.354 131 D CA 0.005 53.995 54.000 -0.015 0.000 0.838 131 D CB -0.001 40.790 40.800 -0.014 0.000 1.117 131 D HN 0.214 nan 8.370 nan 0.000 0.473 132 A N -0.045 122.764 122.820 -0.017 0.000 2.322 132 A HA 0.781 5.101 4.320 0.000 0.000 0.269 132 A C 0.677 178.268 177.584 0.011 0.000 1.094 132 A CA 0.109 52.121 52.037 -0.041 0.000 0.807 132 A CB 0.554 19.488 19.000 -0.110 0.000 1.047 132 A HN 0.972 nan 8.150 nan 0.000 0.487 133 K N 1.171 121.555 120.400 -0.028 0.000 2.324 133 K HA 0.665 4.985 4.320 0.000 0.000 0.253 133 K C -1.041 175.539 176.600 -0.034 0.000 0.932 133 K CA -0.613 55.708 56.287 0.055 0.000 0.799 133 K CB 0.885 33.410 32.500 0.042 0.000 1.154 133 K HN 0.525 nan 8.250 nan 0.000 0.425 134 F N 0.884 120.789 119.950 -0.075 0.000 2.399 134 F HA 0.368 4.895 4.527 0.000 0.000 0.342 134 F C 1.481 177.197 175.800 -0.141 0.000 1.106 134 F CA -0.067 57.862 58.000 -0.119 0.000 1.196 134 F CB 1.292 40.236 39.000 -0.093 0.000 1.163 134 F HN 0.752 nan 8.300 nan 0.000 0.547 135 N N -0.076 118.531 118.700 -0.154 0.000 2.462 135 N HA 0.310 5.050 4.740 0.000 0.000 0.242 135 N C 0.742 176.158 175.510 -0.156 0.000 1.010 135 N CA 0.013 52.940 53.050 -0.206 0.000 0.939 135 N CB 0.536 38.760 38.487 -0.438 0.000 1.127 135 N HN 0.695 nan 8.380 nan 0.000 0.509 136 S N 0.705 116.385 115.700 -0.034 0.000 2.751 136 S HA 0.293 4.764 4.470 0.000 0.000 0.248 136 S C 1.100 175.701 174.600 0.001 0.000 0.979 136 S CA 0.383 58.588 58.200 0.008 0.000 0.987 136 S CB -1.395 61.812 63.200 0.013 0.000 0.777 136 S HN 2.238 nan 8.310 nan 0.000 0.544 137 G N 0.252 108.999 108.800 -0.089 0.000 2.784 137 G HA2 0.037 3.998 3.960 0.000 0.000 0.686 137 G HA3 0.037 3.998 3.960 0.000 0.000 0.686 137 G C -0.820 174.017 174.900 -0.106 0.000 1.156 137 G CA -0.729 44.333 45.100 -0.064 0.000 0.757 137 G HN 0.504 nan 8.290 nan 0.000 0.642 138 H N -0.003 119.133 119.070 0.111 0.000 2.649 138 H HA 0.808 5.364 4.556 0.000 0.000 0.337 138 H C 0.658 175.934 175.328 -0.086 0.000 1.282 138 H CA -0.026 56.039 56.048 0.029 0.000 1.333 138 H CB 1.723 31.479 29.762 -0.011 0.000 1.787 138 H HN 1.192 nan 8.280 nan 0.000 0.632 139 A N 0.364 123.224 122.820 0.067 0.000 2.253 139 A HA 0.591 4.912 4.320 0.000 0.000 0.316 139 A C 0.452 177.960 177.584 -0.128 0.000 1.327 139 A CA 0.210 52.193 52.037 -0.089 0.000 0.917 139 A CB -0.117 18.904 19.000 0.034 0.000 1.162 139 A HN 1.008 nan 8.150 nan 0.000 0.535 140 G N 2.393 111.047 108.800 -0.243 0.000 2.576 140 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 140 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 140 G C -0.858 173.834 174.900 -0.346 0.000 1.242 140 G CA -0.993 43.948 45.100 -0.264 0.000 0.819 140 G HN 0.813 nan 8.290 nan 0.000 0.655 141 N N 0.256 118.619 118.700 -0.561 0.000 2.381 141 N HA 0.523 5.263 4.740 0.000 0.000 0.254 141 N C 0.040 175.170 175.510 -0.634 0.000 1.264 141 N CA 0.143 52.789 53.050 -0.673 0.000 0.942 141 N CB 1.362 39.434 38.487 -0.691 0.000 1.190 141 N HN 0.806 nan 8.380 nan 0.000 0.495 142 E N -0.007 119.929 120.200 -0.439 0.000 2.290 142 E HA 0.286 4.636 4.350 0.000 0.000 0.274 142 E C -1.760 174.919 176.600 0.132 0.000 0.889 142 E CA -0.484 55.874 56.400 -0.071 0.000 0.760 142 E CB 1.332 30.978 29.700 -0.091 0.000 1.206 142 E HN 0.355 nan 8.360 nan 0.000 0.419 143 F N 5.213 125.314 119.950 0.252 0.000 2.458 143 F HA 0.605 5.132 4.527 0.000 0.000 0.336 143 F C -1.920 173.949 175.800 0.114 0.000 1.114 143 F CA -0.529 57.602 58.000 0.218 0.000 0.987 143 F CB 0.704 39.835 39.000 0.218 0.000 1.130 143 F HN 0.350 nan 8.300 nan 0.000 0.458 144 L N 6.543 127.237 121.223 -0.881 0.000 2.371 144 L HA 0.596 4.936 4.340 0.000 0.000 0.262 144 L C -1.523 174.841 176.870 -0.843 0.000 1.006 144 L CA -0.706 53.696 54.840 -0.731 0.000 0.818 144 L CB 2.118 43.927 42.059 -0.416 0.000 1.354 144 L HN 0.658 nan 8.230 nan 0.000 0.415 145 F N 1.365 120.936 119.950 -0.632 0.000 2.574 145 F HA 0.636 5.163 4.527 0.000 0.000 0.313 145 F C -0.902 174.756 175.800 -0.236 0.000 1.130 145 F CA -0.849 56.929 58.000 -0.369 0.000 0.936 145 F CB 1.588 40.465 39.000 -0.205 0.000 1.219 145 F HN 0.082 nan 8.300 nan 0.000 0.445 146 V N 8.335 127.763 119.914 -0.810 0.000 2.387 146 V HA 0.075 4.196 4.120 0.000 0.000 0.260 146 V C 1.130 176.857 176.094 -0.611 0.000 1.054 146 V CA 0.198 62.153 62.300 -0.575 0.000 0.967 146 V CB 0.491 32.051 31.823 -0.439 0.000 1.036 146 V HN 0.941 nan 8.190 nan 0.000 0.481 147 L N 3.456 124.533 121.223 -0.243 0.000 2.023 147 L HA 0.101 4.441 4.340 0.000 0.000 0.205 147 L C 1.317 178.145 176.870 -0.070 0.000 1.073 147 L CA 1.749 56.563 54.840 -0.043 0.000 0.745 147 L CB 0.073 42.161 42.059 0.048 0.000 0.900 147 L HN 0.839 nan 8.230 nan 0.000 0.435 148 E N -1.120 119.029 120.200 -0.085 0.000 2.393 148 E HA 0.524 4.874 4.350 0.000 0.000 0.273 148 E C 0.110 176.664 176.600 -0.076 0.000 0.918 148 E CA -0.258 56.103 56.400 -0.064 0.000 0.773 148 E CB 1.157 30.837 29.700 -0.034 0.000 1.275 148 E HN 0.417 nan 8.360 nan 0.000 0.451 149 G N 0.103 108.869 108.800 -0.058 0.000 2.645 149 G HA2 -0.113 3.847 3.960 0.000 0.000 0.246 149 G HA3 -0.113 3.847 3.960 0.000 0.000 0.246 149 G C 0.159 175.024 174.900 -0.060 0.000 1.322 149 G CA 0.233 45.304 45.100 -0.048 0.000 0.898 149 G HN 1.145 nan 8.290 nan 0.000 0.573 150 E N -0.738 119.439 120.200 -0.038 0.000 2.234 150 E HA 0.579 4.929 4.350 0.000 0.000 0.266 150 E C -0.412 176.185 176.600 -0.005 0.000 0.877 150 E CA -1.048 55.333 56.400 -0.031 0.000 0.758 150 E CB 0.961 30.655 29.700 -0.009 0.000 1.170 150 E HN 0.424 nan 8.360 nan 0.000 0.415 151 I N 3.135 123.701 120.570 -0.007 0.000 2.498 151 I HA 0.221 4.391 4.170 0.000 0.000 0.301 151 I C -0.447 175.752 176.117 0.136 0.000 0.984 151 I CA -0.565 60.768 61.300 0.055 0.000 1.204 151 I CB 1.484 39.479 38.000 -0.008 0.000 1.362 151 I HN 0.709 nan 8.210 nan 0.000 0.471 152 H N 6.136 125.279 119.070 0.121 0.000 2.685 152 H HA 0.434 4.991 4.556 0.000 0.000 0.307 152 H C -0.559 174.882 175.328 0.189 0.000 1.017 152 H CA -0.509 55.614 56.048 0.124 0.000 1.237 152 H CB 1.164 30.969 29.762 0.071 0.000 1.409 152 H HN 0.577 nan 8.280 nan 0.000 0.488 153 M N 4.909 124.681 119.600 0.286 0.000 2.423 153 M HA 0.435 4.915 4.480 0.000 0.000 0.335 153 M C -1.491 174.953 176.300 0.240 0.000 1.177 153 M CA -0.409 55.062 55.300 0.285 0.000 1.038 153 M CB 0.867 33.748 32.600 0.469 0.000 1.641 153 M HN 0.515 nan 8.290 nan 0.000 0.455 154 K N 3.967 124.403 120.400 0.061 0.000 2.464 154 K HA 0.644 4.965 4.320 0.000 0.000 0.253 154 K C -1.899 174.841 176.600 0.234 0.000 0.933 154 K CA -0.590 55.769 56.287 0.119 0.000 0.801 154 K CB 2.275 34.803 32.500 0.047 0.000 1.271 154 K HN 0.853 nan 8.250 nan 0.000 0.430 155 W N 0.140 121.515 121.300 0.125 0.000 2.923 155 W HA 0.647 5.307 4.660 0.000 0.000 0.373 155 W C -0.222 176.428 176.519 0.220 0.000 1.205 155 W CA -0.341 57.122 57.345 0.198 0.000 1.180 155 W CB -0.085 29.414 29.460 0.065 0.000 1.477 155 W HN 0.879 nan 8.180 nan 0.000 0.581 161 P HA 0.452 nan 4.420 nan 0.000 0.278 161 P C -0.678 176.450 177.300 -0.288 0.000 1.258 161 P CA -0.353 62.655 63.100 -0.153 0.000 0.811 161 P CB 1.055 32.769 31.700 0.024 0.000 1.063 162 K N 1.186 121.224 120.400 -0.604 0.000 2.118 162 K HA 0.382 4.702 4.320 0.000 0.000 0.264 162 K C 0.324 176.356 176.600 -0.947 0.000 1.000 162 K CA -0.165 55.541 56.287 -0.969 0.000 0.929 162 K CB 1.087 32.488 32.500 -1.831 0.000 1.021 162 K HN 0.534 nan 8.250 nan 0.000 0.463 163 E N -0.210 119.611 120.200 -0.631 0.000 2.429 163 E HA 0.746 5.096 4.350 0.000 0.000 0.276 163 E C -1.406 175.174 176.600 -0.034 0.000 0.953 163 E CA -1.213 55.045 56.400 -0.237 0.000 0.787 163 E CB 2.337 31.983 29.700 -0.090 0.000 1.307 163 E HN 0.555 nan 8.360 nan 0.000 0.458 164 A N 1.639 124.488 122.820 0.048 0.000 2.555 164 A HA 0.454 4.774 4.320 0.000 0.000 0.297 164 A C -1.860 175.670 177.584 -0.091 0.000 1.060 164 A CA -0.675 51.404 52.037 0.069 0.000 0.710 164 A CB 1.105 20.282 19.000 0.294 0.000 1.282 164 A HN 0.361 nan 8.150 nan 0.000 0.399 165 L N 2.556 123.716 121.223 -0.105 0.000 2.264 165 L HA 0.516 4.856 4.340 0.000 0.000 0.289 165 L C -0.781 176.073 176.870 -0.027 0.000 1.044 165 L CA -0.068 54.711 54.840 -0.103 0.000 0.807 165 L CB 0.724 42.735 42.059 -0.081 0.000 1.192 165 L HN 0.671 nan 8.230 nan 0.000 0.425 166 L N 6.894 128.107 121.223 -0.016 0.000 2.345 166 L HA 0.442 4.782 4.340 0.000 0.000 0.274 166 L C -2.064 174.767 176.870 -0.065 0.000 0.999 166 L CA -1.584 53.236 54.840 -0.034 0.000 0.849 166 L CB 1.953 43.990 42.059 -0.037 0.000 1.220 166 L HN 0.378 nan 8.230 nan 0.000 0.422 167 P HA 0.084 nan 4.420 nan 0.000 0.274 167 P C -0.240 176.977 177.300 -0.138 0.000 1.256 167 P CA -0.316 62.737 63.100 -0.078 0.000 0.795 167 P CB 0.525 32.193 31.700 -0.052 0.000 1.038 168 T N 0.401 114.872 114.554 -0.138 0.000 2.933 168 T HA 0.286 4.636 4.350 0.000 0.000 0.306 168 T C 1.430 175.986 174.700 -0.240 0.000 1.045 168 T CA 1.638 63.617 62.100 -0.202 0.000 1.143 168 T CB -0.540 68.254 68.868 -0.122 0.000 1.003 168 T HN 0.842 nan 8.240 nan 0.000 0.540 169 G N 1.598 110.112 108.800 -0.477 0.000 2.258 169 G HA2 -0.107 3.853 3.960 0.000 0.000 0.233 169 G HA3 -0.107 3.853 3.960 0.000 0.000 0.233 169 G C 0.360 175.058 174.900 -0.337 0.000 1.006 169 G CA 0.005 44.868 45.100 -0.395 0.000 0.620 169 G HN 1.204 nan 8.290 nan 0.000 0.511 170 A N 0.289 122.923 122.820 -0.310 0.000 2.425 170 A HA 0.699 5.019 4.320 0.000 0.000 0.242 170 A C 0.815 178.287 177.584 -0.187 0.000 1.077 170 A CA 1.297 53.234 52.037 -0.167 0.000 0.781 170 A CB 0.385 19.306 19.000 -0.131 0.000 1.020 170 A HN 2.053 nan 8.150 nan 0.000 0.494 171 S N 1.627 117.317 115.700 -0.016 0.000 2.599 171 S HA 0.882 5.352 4.470 0.000 0.000 0.287 171 S C -0.523 174.082 174.600 0.007 0.000 1.105 171 S CA -0.726 57.492 58.200 0.030 0.000 0.899 171 S CB 1.677 65.070 63.200 0.322 0.000 1.100 171 S HN 1.206 nan 8.310 nan 0.000 0.482 172 M N 0.830 120.391 119.600 -0.065 0.000 2.578 172 M HA 0.650 5.131 4.480 0.000 0.000 0.276 172 M C -2.124 174.238 176.300 0.103 0.000 1.245 172 M CA -0.628 54.671 55.300 -0.001 0.000 0.871 172 M CB 1.159 33.705 32.600 -0.090 0.000 1.722 172 M HN 0.791 nan 8.290 nan 0.000 0.473 173 F N 1.435 121.377 119.950 -0.014 0.000 2.529 173 F HA 0.770 5.297 4.527 0.000 0.000 0.320 173 F C -1.809 173.937 175.800 -0.089 0.000 1.118 173 F CA -0.692 57.336 58.000 0.048 0.000 0.915 173 F CB 1.640 40.705 39.000 0.109 0.000 1.161 173 F HN 0.402 nan 8.300 nan 0.000 0.445 174 V N 5.904 125.257 119.914 -0.935 0.000 2.376 174 V HA 0.256 4.376 4.120 0.000 0.000 0.287 174 V C -0.074 175.427 176.094 -0.987 0.000 1.015 174 V CA -0.869 60.954 62.300 -0.795 0.000 0.834 174 V CB 1.300 32.742 31.823 -0.636 0.000 1.001 174 V HN 0.832 nan 8.190 nan 0.000 0.428 175 E N 3.282 123.088 120.200 -0.657 0.000 2.408 175 E HA 0.132 4.482 4.350 0.000 0.000 0.259 175 E C 0.331 176.781 176.600 -0.249 0.000 1.110 175 E CA -0.395 55.803 56.400 -0.336 0.000 0.929 175 E CB 0.724 30.444 29.700 0.034 0.000 0.971 175 E HN 0.868 nan 8.360 nan 0.000 0.438 176 E N 3.099 123.166 120.200 -0.223 0.000 2.481 176 E HA -0.184 4.167 4.350 0.000 0.000 0.263 176 E C -0.347 176.112 176.600 -0.235 0.000 0.992 176 E CA 0.025 56.233 56.400 -0.321 0.000 0.938 176 E CB 0.234 29.654 29.700 -0.466 0.000 0.933 176 E HN 0.674 nan 8.360 nan 0.000 0.453 177 H N -1.324 117.747 119.070 0.002 0.000 3.641 177 H HA -0.156 4.400 4.556 0.000 0.000 0.193 177 H C -0.366 174.974 175.328 0.021 0.000 1.013 177 H CA 0.919 56.973 56.048 0.010 0.000 1.212 177 H CB -1.935 27.837 29.762 0.018 0.000 1.089 177 H HN 0.388 nan 8.280 nan 0.000 0.339 178 V N 4.744 124.713 119.914 0.092 0.000 2.439 178 V HA 0.157 4.277 4.120 0.000 0.000 0.271 178 V C -1.420 174.803 176.094 0.216 0.000 1.040 178 V CA -0.867 61.507 62.300 0.124 0.000 1.002 178 V CB 1.298 33.151 31.823 0.051 0.000 1.000 178 V HN 0.022 nan 8.190 nan 0.000 0.477 179 P HA 0.213 nan 4.420 nan 0.000 0.271 179 P C -0.864 176.691 177.300 0.425 0.000 1.216 179 P CA 0.371 63.639 63.100 0.281 0.000 0.776 179 P CB 0.636 32.480 31.700 0.240 0.000 0.881 180 H N 0.140 119.228 119.070 0.031 0.000 3.014 180 H HA 0.794 5.351 4.556 0.000 0.000 0.337 180 H C -1.925 172.986 175.328 -0.696 0.000 1.320 180 H CA -1.213 54.674 56.048 -0.268 0.000 1.128 180 H CB 1.163 30.760 29.762 -0.275 0.000 1.862 180 H HN 0.587 nan 8.280 nan 0.000 0.536 181 A N 1.090 123.292 122.820 -1.030 0.000 2.556 181 A HA 0.721 5.041 4.320 0.000 0.000 0.294 181 A C -2.058 174.982 177.584 -0.906 0.000 1.091 181 A CA -0.670 50.790 52.037 -0.962 0.000 0.704 181 A CB 1.780 20.081 19.000 -1.166 0.000 1.300 181 A HN 0.357 nan 8.150 nan 0.000 0.406 182 F N -0.265 119.614 119.950 -0.118 0.000 2.588 182 F HA 0.818 5.346 4.527 0.000 0.000 0.310 182 F C 0.433 176.210 175.800 -0.038 0.000 1.082 182 F CA -0.208 57.774 58.000 -0.030 0.000 0.929 182 F CB 2.906 41.902 39.000 -0.007 0.000 1.254 182 F HN 0.561 nan 8.300 nan 0.000 0.455 183 T N 0.871 115.554 114.554 0.215 0.000 2.853 183 T HA 0.721 5.071 4.350 0.000 0.000 0.311 183 T C -0.942 173.828 174.700 0.117 0.000 1.307 183 T CA -0.594 61.565 62.100 0.098 0.000 1.019 183 T CB 1.832 70.706 68.868 0.010 0.000 1.264 183 T HN 0.780 nan 8.240 nan 0.000 0.497 184 A N 1.410 124.265 122.820 0.058 0.000 2.366 184 A HA 0.766 5.087 4.320 0.000 0.000 0.249 184 A C 0.727 178.356 177.584 0.076 0.000 1.084 184 A CA -0.066 52.001 52.037 0.050 0.000 0.794 184 A CB -0.208 18.800 19.000 0.015 0.000 1.034 184 A HN 1.185 nan 8.150 nan 0.000 0.491 185 A N 0.897 123.768 122.820 0.086 0.000 2.520 185 A HA 0.401 4.721 4.320 0.000 0.000 0.235 185 A C 0.677 178.300 177.584 0.064 0.000 1.065 185 A CA 0.087 52.194 52.037 0.116 0.000 0.764 185 A CB -0.231 18.821 19.000 0.087 0.000 1.002 185 A HN 0.955 nan 8.150 nan 0.000 0.502 186 K N 1.518 121.957 120.400 0.065 0.000 2.438 186 K HA 0.138 4.458 4.320 0.000 0.000 0.270 186 K C 1.224 177.834 176.600 0.017 0.000 1.095 186 K CA 1.635 57.935 56.287 0.021 0.000 1.174 186 K CB -0.933 31.583 32.500 0.027 0.000 0.830 186 K HN 1.951 nan 8.250 nan 0.000 0.487 187 G N 3.309 112.112 108.800 0.004 0.000 2.233 187 G HA2 -0.329 3.631 3.960 0.000 0.000 0.270 187 G HA3 -0.329 3.631 3.960 0.000 0.000 0.270 187 G C 0.580 175.482 174.900 0.005 0.000 1.011 187 G CA 1.017 46.119 45.100 0.003 0.000 0.762 187 G HN 0.904 nan 8.290 nan 0.000 0.511 188 T N -3.088 111.471 114.554 0.007 0.000 3.086 188 T HA 0.479 4.829 4.350 0.000 0.000 0.250 188 T C 2.321 177.020 174.700 -0.001 0.000 1.074 188 T CA 1.318 63.420 62.100 0.005 0.000 0.988 188 T CB 0.566 69.439 68.868 0.008 0.000 0.988 188 T HN 2.126 nan 8.240 nan 0.000 0.530 189 G N 1.749 110.547 108.800 -0.003 0.000 5.045 189 G HA2 -0.245 3.715 3.960 0.000 0.000 0.229 189 G HA3 -0.245 3.715 3.960 0.000 0.000 0.229 189 G C 0.291 175.185 174.900 -0.010 0.000 1.440 189 G CA 0.500 45.595 45.100 -0.007 0.000 0.936 189 G HN 1.743 nan 8.290 nan 0.000 0.690 190 S N -0.685 115.007 115.700 -0.013 0.000 2.615 190 S HA 0.999 5.469 4.470 0.000 0.000 0.269 190 S C -0.562 174.023 174.600 -0.025 0.000 1.161 190 S CA 0.532 58.720 58.200 -0.020 0.000 0.817 190 S CB 1.526 64.711 63.200 -0.024 0.000 1.131 190 S HN 2.539 nan 8.310 nan 0.000 0.467 191 A N 0.677 123.474 122.820 -0.037 0.000 2.602 191 A HA 0.889 5.210 4.320 0.000 0.000 0.290 191 A C -1.691 175.851 177.584 -0.070 0.000 1.114 191 A CA -0.935 51.071 52.037 -0.052 0.000 0.683 191 A CB 1.473 20.441 19.000 -0.053 0.000 1.281 191 A HN 0.818 nan 8.150 nan 0.000 0.416 192 K N 0.158 120.508 120.400 -0.083 0.000 2.427 192 K HA 0.738 5.058 4.320 0.000 0.000 0.252 192 K C -1.672 174.856 176.600 -0.121 0.000 0.931 192 K CA -0.330 55.904 56.287 -0.088 0.000 0.793 192 K CB 2.289 34.757 32.500 -0.053 0.000 1.211 192 K HN 0.562 nan 8.250 nan 0.000 0.426 193 L N 3.291 124.433 121.223 -0.136 0.000 2.354 193 L HA 0.580 4.921 4.340 0.000 0.000 0.264 193 L C -0.622 176.200 176.870 -0.081 0.000 1.008 193 L CA -1.057 53.680 54.840 -0.171 0.000 0.819 193 L CB 2.024 43.896 42.059 -0.311 0.000 1.339 193 L HN 0.479 nan 8.230 nan 0.000 0.420 194 I N 2.103 122.656 120.570 -0.029 0.000 2.312 194 I HA 0.468 4.638 4.170 0.000 0.000 0.290 194 I C 0.025 176.120 176.117 -0.035 0.000 1.008 194 I CA -0.252 61.061 61.300 0.022 0.000 1.226 194 I CB 1.536 39.609 38.000 0.121 0.000 1.371 194 I HN 0.589 nan 8.210 nan 0.000 0.468 195 A N 6.876 129.693 122.820 -0.004 0.000 2.304 195 A HA 0.716 5.036 4.320 0.000 0.000 0.314 195 A C -0.673 176.964 177.584 0.087 0.000 1.187 195 A CA -0.458 51.580 52.037 0.002 0.000 0.810 195 A CB 1.193 20.207 19.000 0.023 0.000 1.183 195 A HN 0.447 nan 8.150 nan 0.000 0.487 196 V N 4.707 124.720 119.914 0.165 0.000 2.326 196 V HA 0.245 4.365 4.120 0.000 0.000 0.281 196 V C -0.243 176.036 176.094 0.308 0.000 1.015 196 V CA -0.922 61.522 62.300 0.239 0.000 0.823 196 V CB 0.993 33.009 31.823 0.323 0.000 1.009 196 V HN 0.877 nan 8.190 nan 0.000 0.436 197 N N 4.846 123.651 118.700 0.175 0.000 2.499 197 N HA 0.647 5.387 4.740 0.000 0.000 0.281 197 N C -0.682 174.965 175.510 0.229 0.000 1.098 197 N CA 0.044 53.152 53.050 0.097 0.000 0.979 197 N CB 2.118 40.543 38.487 -0.103 0.000 1.121 197 N HN 0.629 nan 8.380 nan 0.000 0.466 198 F N 0.000 119.948 119.950 -0.003 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 58.006 58.000 0.011 0.000 1.383 198 F CB 0.000 39.019 39.000 0.032 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574