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 3e8t_1_A DATA FIRST_RESID 5 DATA SEQUENCE VEKcNLEDSA cMTSAFQQAL PTFVAGLPDH GVEVMDVLDL DDFAFDLSGL DATA SEQUENCE QFTLKEGKLK GLKGAVIDNV KWDLKKKNIE VDFHLDATVK GHYTAGGRIL DATA SEQUENCE ILPITGDGQM KLKLKNIHIH LVVSYEMEKD AEGVDHVIFK KYTVTFDVKD DATA SEQUENCE NAQFGLTNLF NGNKELSDTM LTFLNQNWKQ VSEEFGKPVM EAAAKKIFKN DATA SEQUENCE IKHFLAKVPI AEIANV 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.089 176.094 -0.008 0.000 1.182 5 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 5 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 6 E N 2.735 122.934 120.200 -0.002 0.000 2.351 6 E HA 0.192 4.441 4.350 -0.167 0.000 0.266 6 E C -0.501 176.097 176.600 -0.004 0.000 1.031 6 E CA -0.088 56.313 56.400 0.001 0.000 0.911 6 E CB 0.753 30.461 29.700 0.012 0.000 0.986 6 E HN 0.347 nan 8.360 nan 0.000 0.446 7 K N 2.516 122.905 120.400 -0.018 0.000 2.249 7 K HA 0.300 4.520 4.320 -0.167 0.000 0.280 7 K C -0.730 175.848 176.600 -0.037 0.000 1.033 7 K CA -0.392 55.874 56.287 -0.034 0.000 0.946 7 K CB 0.863 33.339 32.500 -0.041 0.000 1.005 7 K HN 0.479 nan 8.250 nan 0.000 0.469 8 c N 1.847 120.412 118.600 -0.059 0.000 2.898 8 c HA 0.304 4.774 4.570 -0.167 0.000 0.304 8 c C -0.262 173.763 174.090 -0.107 0.000 1.237 8 c CA -1.318 54.970 56.329 -0.067 0.000 1.529 8 c CB 1.388 43.863 42.510 -0.058 0.000 2.021 8 c HN 0.788 nan 8.230 nan 0.000 0.474 9 N N 1.831 120.475 118.700 -0.093 0.000 2.468 9 N HA 0.100 4.740 4.740 -0.167 0.000 0.265 9 N C 0.969 176.382 175.510 -0.162 0.000 1.199 9 N CA 0.048 53.030 53.050 -0.114 0.000 0.928 9 N CB 0.891 39.335 38.487 -0.071 0.000 1.059 9 N HN 0.585 nan 8.380 nan 0.000 0.467 10 L N 1.819 122.882 121.223 -0.267 0.000 2.131 10 L HA -0.140 4.100 4.340 -0.167 0.000 0.210 10 L C 1.574 178.314 176.870 -0.218 0.000 1.092 10 L CA 1.305 55.870 54.840 -0.458 0.000 0.759 10 L CB -0.121 41.377 42.059 -0.934 0.000 0.903 10 L HN 0.536 nan 8.230 nan 0.000 0.435 11 E N -0.761 119.380 120.200 -0.098 0.000 2.465 11 E HA -0.063 4.187 4.350 -0.167 0.000 0.191 11 E C -0.001 176.602 176.600 0.006 0.000 1.053 11 E CA -0.158 56.247 56.400 0.008 0.000 0.869 11 E CB 0.040 29.763 29.700 0.038 0.000 0.977 11 E HN 0.218 nan 8.360 nan 0.000 0.483 12 D N 1.034 121.421 120.400 -0.023 0.000 2.435 12 D HA -0.002 4.538 4.640 -0.167 0.000 0.230 12 D C 0.966 177.263 176.300 -0.006 0.000 1.215 12 D CA 0.028 54.021 54.000 -0.013 0.000 0.947 12 D CB 0.938 41.724 40.800 -0.024 0.000 1.048 12 D HN -0.131 nan 8.370 nan 0.000 0.512 13 S N 3.067 118.772 115.700 0.008 0.000 2.382 13 S HA -0.165 4.205 4.470 -0.167 0.000 0.228 13 S C 1.946 176.543 174.600 -0.005 0.000 1.027 13 S CA 1.284 59.486 58.200 0.004 0.000 0.991 13 S CB -0.064 63.147 63.200 0.018 0.000 0.823 13 S HN 0.529 nan 8.310 nan 0.000 0.469 14 A N 0.361 123.183 122.820 0.003 0.000 1.902 14 A HA -0.122 4.098 4.320 -0.167 0.000 0.217 14 A C 2.642 180.230 177.584 0.006 0.000 1.181 14 A CA 1.613 53.654 52.037 0.007 0.000 0.623 14 A CB -1.643 17.363 19.000 0.010 0.000 0.818 14 A HN 0.748 nan 8.150 nan 0.000 0.443 15 c N -0.730 117.871 118.600 0.001 0.000 2.432 15 c HA -0.091 4.378 4.570 -0.167 0.000 0.277 15 c C 2.742 176.842 174.090 0.016 0.000 1.249 15 c CA 1.596 57.928 56.329 0.005 0.000 1.725 15 c CB -1.058 41.448 42.510 -0.007 0.000 2.028 15 c HN 0.582 nan 8.230 nan 0.000 0.477 16 M N 0.494 120.092 119.600 -0.003 0.000 2.159 16 M HA -0.091 4.288 4.480 -0.167 0.000 0.263 16 M C 2.086 178.360 176.300 -0.043 0.000 1.063 16 M CA 1.891 57.188 55.300 -0.004 0.000 1.110 16 M CB -1.974 30.590 32.600 -0.060 0.000 1.374 16 M HN 0.479 nan 8.290 nan 0.000 0.411 17 T N 0.124 114.643 114.554 -0.058 0.000 2.708 17 T HA -0.134 4.116 4.350 -0.167 0.000 0.266 17 T C 2.061 176.790 174.700 0.049 0.000 1.037 17 T CA 2.055 64.134 62.100 -0.036 0.000 1.146 17 T CB -0.324 68.537 68.868 -0.012 0.000 0.865 17 T HN 0.425 nan 8.240 nan 0.000 0.435 18 S N 0.823 116.551 115.700 0.048 0.000 2.382 18 S HA -0.037 4.333 4.470 -0.167 0.000 0.228 18 S C 2.364 177.015 174.600 0.084 0.000 1.027 18 S CA 1.268 59.501 58.200 0.056 0.000 0.991 18 S CB -0.513 62.709 63.200 0.036 0.000 0.823 18 S HN 0.503 nan 8.310 nan 0.000 0.469 19 A N 0.520 123.410 122.820 0.116 0.000 1.902 19 A HA 0.065 4.285 4.320 -0.167 0.000 0.217 19 A C 1.872 179.569 177.584 0.188 0.000 1.181 19 A CA 1.395 53.513 52.037 0.135 0.000 0.623 19 A CB -0.981 18.110 19.000 0.152 0.000 0.818 19 A HN 0.575 nan 8.150 nan 0.000 0.443 20 F N -0.227 119.709 119.950 -0.024 0.000 2.146 20 F HA -0.138 4.288 4.527 -0.168 0.000 0.298 20 F C 2.581 178.340 175.800 -0.069 0.000 1.096 20 F CA 1.654 59.621 58.000 -0.054 0.000 1.275 20 F CB -0.876 38.100 39.000 -0.039 0.000 1.008 20 F HN 0.303 nan 8.300 nan 0.000 0.480 21 Q N 0.250 120.141 119.800 0.151 0.000 2.061 21 Q HA -0.225 4.015 4.340 -0.167 0.000 0.204 21 Q C 2.288 178.298 176.000 0.017 0.000 0.984 21 Q CA 1.880 57.716 55.803 0.055 0.000 0.846 21 Q CB -0.533 28.233 28.738 0.047 0.000 0.902 21 Q HN 0.339 nan 8.270 nan 0.000 0.421 22 Q N -0.860 118.953 119.800 0.022 0.000 2.079 22 Q HA -0.089 4.150 4.340 -0.167 0.000 0.200 22 Q C 1.768 177.755 176.000 -0.022 0.000 0.974 22 Q CA 1.694 57.498 55.803 0.001 0.000 0.840 22 Q CB -0.230 28.512 28.738 0.008 0.000 0.898 22 Q HN 0.471 nan 8.270 nan 0.000 0.430 23 A N 0.689 123.482 122.820 -0.045 0.000 1.970 23 A HA -0.090 4.129 4.320 -0.167 0.000 0.216 23 A C 2.060 179.591 177.584 -0.088 0.000 1.170 23 A CA 0.831 52.815 52.037 -0.089 0.000 0.645 23 A CB -0.551 18.349 19.000 -0.167 0.000 0.816 23 A HN 0.407 nan 8.150 nan 0.000 0.447 24 L N 0.814 121.982 121.223 -0.091 0.000 1.978 24 L HA -0.133 4.107 4.340 -0.167 0.000 0.218 24 L C -0.800 176.059 176.870 -0.019 0.000 1.075 24 L CA 2.861 57.659 54.840 -0.069 0.000 0.767 24 L CB -1.255 40.755 42.059 -0.082 0.000 0.890 24 L HN 0.186 nan 8.230 nan 0.000 0.434 25 P HA -0.099 nan 4.420 nan 0.000 0.217 25 P C 1.575 178.854 177.300 -0.035 0.000 1.150 25 P CA 1.880 64.962 63.100 -0.030 0.000 0.832 25 P CB -0.218 31.466 31.700 -0.028 0.000 0.787 26 T N -1.099 113.437 114.554 -0.029 0.000 2.857 26 T HA -0.102 4.148 4.350 -0.167 0.000 0.266 26 T C 1.420 176.087 174.700 -0.054 0.000 1.048 26 T CA 0.806 62.883 62.100 -0.039 0.000 1.139 26 T CB -0.914 67.935 68.868 -0.031 0.000 0.874 26 T HN 0.010 nan 8.240 nan 0.000 0.455 27 F N 2.630 122.449 119.950 -0.219 0.000 2.102 27 F HA -0.106 4.320 4.527 -0.168 0.000 0.298 27 F C 2.280 177.950 175.800 -0.216 0.000 1.105 27 F CA 1.100 58.920 58.000 -0.299 0.000 1.239 27 F CB -0.515 38.236 39.000 -0.414 0.000 0.991 27 F HN 0.048 nan 8.300 nan 0.000 0.474 28 V N -0.935 118.871 119.914 -0.180 0.000 3.141 28 V HA 0.101 4.121 4.120 -0.167 0.000 0.265 28 V C 2.140 178.108 176.094 -0.210 0.000 1.126 28 V CA 1.197 63.356 62.300 -0.235 0.000 1.141 28 V CB -1.676 30.095 31.823 -0.087 0.000 0.743 28 V HN 0.340 nan 8.190 nan 0.000 0.492 29 A N 0.526 123.243 122.820 -0.171 0.000 2.121 29 A HA 0.458 4.677 4.320 -0.167 0.000 0.218 29 A C 1.595 179.084 177.584 -0.159 0.000 1.154 29 A CA 1.201 53.159 52.037 -0.131 0.000 0.679 29 A CB -1.039 17.907 19.000 -0.090 0.000 0.795 29 A HN 2.019 nan 8.150 nan 0.000 0.458 30 G N -2.086 106.562 108.800 -0.253 0.000 2.675 30 G HA2 0.055 3.914 3.960 -0.167 0.000 0.686 30 G HA3 0.055 3.914 3.960 -0.167 0.000 0.686 30 G C -0.741 174.063 174.900 -0.160 0.000 1.215 30 G CA -0.398 44.556 45.100 -0.244 0.000 0.777 30 G HN 0.736 nan 8.290 nan 0.000 0.638 31 L N 2.456 123.613 121.223 -0.111 0.000 2.480 31 L HA 0.306 4.546 4.340 -0.167 0.000 0.253 31 L C -1.579 175.340 176.870 0.082 0.000 1.324 31 L CA -1.818 53.037 54.840 0.025 0.000 0.916 31 L CB 2.119 44.218 42.059 0.066 0.000 1.160 31 L HN 0.390 nan 8.230 nan 0.000 0.503 32 P HA -0.130 nan 4.420 nan 0.000 0.216 32 P C 0.680 177.997 177.300 0.029 0.000 1.150 32 P CA 1.166 64.277 63.100 0.018 0.000 0.837 32 P CB 0.357 32.054 31.700 -0.004 0.000 0.786 33 D N -1.891 118.527 120.400 0.029 0.000 2.264 33 D HA -0.130 4.409 4.640 -0.167 0.000 0.208 33 D C 1.528 177.745 176.300 -0.139 0.000 0.966 33 D CA 1.017 54.980 54.000 -0.061 0.000 0.864 33 D CB -0.689 40.050 40.800 -0.102 0.000 0.933 33 D HN 0.383 nan 8.370 nan 0.000 0.499 34 H N -0.688 118.422 119.070 0.067 0.000 2.539 34 H HA 0.241 4.696 4.556 -0.167 0.000 0.269 34 H C 1.297 176.758 175.328 0.222 0.000 0.980 34 H CA 0.722 56.844 56.048 0.122 0.000 1.152 34 H CB 0.653 30.498 29.762 0.138 0.000 1.407 34 H HN 0.158 nan 8.280 nan 0.000 0.564 35 G N 1.198 110.108 108.800 0.185 0.000 2.143 35 G HA2 -0.268 3.591 3.960 -0.167 0.000 0.248 35 G HA3 -0.268 3.591 3.960 -0.167 0.000 0.248 35 G C 0.091 175.015 174.900 0.039 0.000 0.991 35 G CA 0.344 45.489 45.100 0.075 0.000 0.689 35 G HN 0.219 nan 8.290 nan 0.000 0.522 36 V N 1.131 121.103 119.914 0.097 0.000 2.350 36 V HA 0.379 4.399 4.120 -0.167 0.000 0.276 36 V C 0.679 176.707 176.094 -0.110 0.000 1.028 36 V CA -0.742 61.554 62.300 -0.008 0.000 0.860 36 V CB 1.338 33.132 31.823 -0.047 0.000 0.990 36 V HN 0.443 nan 8.190 nan 0.000 0.453 37 E N 2.714 122.839 120.200 -0.126 0.000 2.392 37 E HA 0.294 4.544 4.350 -0.167 0.000 0.259 37 E C -0.461 176.039 176.600 -0.167 0.000 1.108 37 E CA -0.599 55.731 56.400 -0.116 0.000 0.916 37 E CB 1.197 30.847 29.700 -0.083 0.000 0.989 37 E HN 0.463 nan 8.360 nan 0.000 0.432 38 V N 2.863 122.702 119.914 -0.125 0.000 2.599 38 V HA -0.079 3.940 4.120 -0.167 0.000 0.300 38 V C 0.784 176.806 176.094 -0.120 0.000 1.034 38 V CA 0.935 63.157 62.300 -0.130 0.000 1.115 38 V CB 0.326 32.100 31.823 -0.082 0.000 0.934 38 V HN 0.724 nan 8.190 nan 0.000 0.485 39 M N 2.432 121.946 119.600 -0.143 0.000 2.306 39 M HA 0.318 4.698 4.480 -0.167 0.000 0.292 39 M C -0.154 176.111 176.300 -0.058 0.000 1.018 39 M CA 0.301 55.542 55.300 -0.098 0.000 1.007 39 M CB 0.645 33.172 32.600 -0.123 0.000 1.510 39 M HN 0.643 nan 8.290 nan 0.000 0.537 40 D N 0.835 121.200 120.400 -0.060 0.000 2.319 40 D HA 0.221 4.761 4.640 -0.167 0.000 0.237 40 D C -1.380 174.900 176.300 -0.034 0.000 1.353 40 D CA -0.043 53.937 54.000 -0.034 0.000 0.992 40 D CB 1.534 42.316 40.800 -0.030 0.000 1.368 40 D HN -0.216 nan 8.370 nan 0.000 0.564 41 V N 3.577 123.478 119.914 -0.022 0.000 2.530 41 V HA 0.253 4.272 4.120 -0.167 0.000 0.282 41 V C 0.513 176.601 176.094 -0.010 0.000 1.048 41 V CA -0.672 61.623 62.300 -0.008 0.000 0.997 41 V CB 1.233 33.057 31.823 0.001 0.000 0.987 41 V HN 0.476 nan 8.190 nan 0.000 0.477 42 L N 5.208 126.431 121.223 0.001 0.000 2.290 42 L HA 0.434 4.674 4.340 -0.167 0.000 0.284 42 L C -0.068 176.818 176.870 0.026 0.000 1.078 42 L CA 0.187 55.030 54.840 0.005 0.000 0.815 42 L CB 0.739 42.805 42.059 0.012 0.000 1.162 42 L HN 0.552 nan 8.230 nan 0.000 0.435 43 D N 5.926 126.340 120.400 0.023 0.000 2.312 43 D HA 0.272 4.812 4.640 -0.167 0.000 0.252 43 D C -0.265 176.073 176.300 0.063 0.000 1.150 43 D CA 0.237 54.263 54.000 0.042 0.000 0.870 43 D CB 0.985 41.803 40.800 0.030 0.000 1.153 43 D HN 0.455 nan 8.370 nan 0.000 0.457 44 L N 2.398 123.681 121.223 0.100 0.000 2.312 44 L HA 0.234 4.474 4.340 -0.167 0.000 0.281 44 L C 0.628 177.592 176.870 0.156 0.000 1.070 44 L CA -0.970 53.955 54.840 0.141 0.000 0.805 44 L CB 0.875 43.074 42.059 0.233 0.000 1.174 44 L HN 0.113 nan 8.230 nan 0.000 0.434 45 D N 1.441 121.931 120.400 0.150 0.000 2.382 45 D HA 0.037 4.577 4.640 -0.167 0.000 0.240 45 D C -0.395 176.045 176.300 0.233 0.000 1.146 45 D CA -0.095 53.994 54.000 0.148 0.000 0.897 45 D CB 0.591 41.463 40.800 0.119 0.000 1.197 45 D HN 0.344 nan 8.370 nan 0.000 0.432 46 D N 0.584 121.073 120.400 0.147 0.000 2.488 46 D HA 0.199 4.738 4.640 -0.167 0.000 0.238 46 D C 0.030 176.451 176.300 0.201 0.000 1.138 46 D CA 0.524 54.581 54.000 0.096 0.000 0.873 46 D CB 0.014 40.819 40.800 0.007 0.000 1.183 46 D HN 0.266 nan 8.370 nan 0.000 0.458 47 F N -0.702 119.263 119.950 0.024 0.000 2.685 47 F HA 0.817 5.241 4.527 -0.171 0.000 0.315 47 F C -1.361 174.460 175.800 0.035 0.000 1.126 47 F CA -1.257 56.781 58.000 0.062 0.000 0.950 47 F CB 1.189 40.266 39.000 0.129 0.000 1.360 47 F HN 0.335 nan 8.300 nan 0.000 0.469 48 A N 1.453 124.402 122.820 0.215 0.000 2.587 48 A HA 0.904 5.123 4.320 -0.167 0.000 0.293 48 A C -1.891 175.894 177.584 0.334 0.000 1.087 48 A CA -0.630 51.445 52.037 0.064 0.000 0.692 48 A CB 1.651 20.630 19.000 -0.034 0.000 1.291 48 A HN 1.506 nan 8.150 nan 0.000 0.407 49 F N -0.568 119.532 119.950 0.249 0.000 2.645 49 F HA 0.824 5.243 4.527 -0.180 0.000 0.310 49 F C -1.436 174.470 175.800 0.176 0.000 1.102 49 F CA -1.258 56.882 58.000 0.234 0.000 0.952 49 F CB 1.754 40.930 39.000 0.293 0.000 1.326 49 F HN 0.403 nan 8.300 nan 0.000 0.456 50 D N 2.899 123.579 120.400 0.467 0.000 2.358 50 D HA 0.542 5.082 4.640 -0.167 0.000 0.253 50 D C -1.722 174.800 176.300 0.371 0.000 1.288 50 D CA 0.051 54.248 54.000 0.328 0.000 0.950 50 D CB 1.091 41.998 40.800 0.178 0.000 1.197 50 D HN 0.719 nan 8.370 nan 0.000 0.550 51 L N 1.730 123.242 121.223 0.481 0.000 2.464 51 L HA 0.350 4.589 4.340 -0.167 0.000 0.266 51 L C 0.723 177.848 176.870 0.425 0.000 0.965 51 L CA -0.936 54.136 54.840 0.387 0.000 0.833 51 L CB 2.145 44.404 42.059 0.333 0.000 1.296 51 L HN 0.243 nan 8.230 nan 0.000 0.405 52 S N 1.897 117.749 115.700 0.253 0.000 3.521 52 S HA -0.221 4.149 4.470 -0.167 0.000 0.328 52 S C 1.126 175.876 174.600 0.250 0.000 1.165 52 S CA 1.314 59.645 58.200 0.218 0.000 0.941 52 S CB -1.062 62.239 63.200 0.169 0.000 0.951 52 S HN 1.404 nan 8.310 nan 0.000 0.539 53 G N -1.100 107.828 108.800 0.213 0.000 2.195 53 G HA2 -0.278 3.582 3.960 -0.167 0.000 0.246 53 G HA3 -0.278 3.582 3.960 -0.167 0.000 0.246 53 G C -0.149 174.850 174.900 0.166 0.000 0.984 53 G CA 0.238 45.439 45.100 0.168 0.000 0.633 53 G HN 1.122 nan 8.290 nan 0.000 0.525 54 L N 1.138 122.495 121.223 0.222 0.000 2.275 54 L HA 0.834 5.074 4.340 -0.167 0.000 0.288 54 L C -0.166 176.769 176.870 0.108 0.000 1.046 54 L CA -0.931 53.979 54.840 0.117 0.000 0.805 54 L CB 1.467 43.496 42.059 -0.050 0.000 1.193 54 L HN 0.165 nan 8.230 nan 0.000 0.426 55 Q N 5.026 124.836 119.800 0.017 0.000 2.340 55 Q HA 0.518 4.758 4.340 -0.167 0.000 0.259 55 Q C -1.444 174.469 176.000 -0.145 0.000 0.964 55 Q CA 0.228 56.001 55.803 -0.049 0.000 0.900 55 Q CB 1.612 30.327 28.738 -0.037 0.000 1.228 55 Q HN 0.569 nan 8.270 nan 0.000 0.449 56 F N 1.360 120.960 119.950 -0.583 0.000 2.565 56 F HA 0.717 5.149 4.527 -0.159 0.000 0.313 56 F C -0.755 174.683 175.800 -0.602 0.000 1.091 56 F CA -0.453 57.134 58.000 -0.688 0.000 0.915 56 F CB 1.807 40.059 39.000 -1.246 0.000 1.208 56 F HN 0.501 nan 8.300 nan 0.000 0.453 57 T N 3.931 117.805 114.554 -1.133 0.000 2.900 57 T HA 0.751 5.000 4.350 -0.167 0.000 0.295 57 T C -1.905 172.030 174.700 -1.276 0.000 1.044 57 T CA -0.778 60.752 62.100 -0.950 0.000 0.995 57 T CB 1.801 70.305 68.868 -0.607 0.000 1.072 57 T HN 0.713 nan 8.240 nan 0.000 0.473 58 L N 1.582 122.206 121.223 -0.998 0.000 2.439 58 L HA 0.668 4.908 4.340 -0.167 0.000 0.270 58 L C -0.918 175.674 176.870 -0.464 0.000 0.972 58 L CA -0.411 53.999 54.840 -0.716 0.000 0.836 58 L CB 1.747 43.462 42.059 -0.574 0.000 1.255 58 L HN 0.807 nan 8.230 nan 0.000 0.404 59 K N 3.256 123.474 120.400 -0.303 0.000 2.267 59 K HA 0.553 4.772 4.320 -0.167 0.000 0.246 59 K C -0.446 176.144 176.600 -0.018 0.000 0.954 59 K CA -0.839 55.361 56.287 -0.144 0.000 0.824 59 K CB 1.703 34.110 32.500 -0.156 0.000 1.167 59 K HN 0.560 nan 8.250 nan 0.000 0.431 60 E N -0.381 119.834 120.200 0.024 0.000 2.328 60 E HA -0.205 4.045 4.350 -0.167 0.000 0.233 60 E C 0.042 176.684 176.600 0.069 0.000 1.219 60 E CA 0.713 57.144 56.400 0.050 0.000 0.717 60 E CB -1.612 28.119 29.700 0.051 0.000 1.210 60 E HN 0.755 nan 8.360 nan 0.000 0.381 61 G N 0.699 109.554 108.800 0.091 0.000 2.491 61 G HA2 0.356 4.216 3.960 -0.167 0.000 0.242 61 G HA3 0.356 4.216 3.960 -0.167 0.000 0.242 61 G C -0.091 174.881 174.900 0.120 0.000 1.266 61 G CA -0.395 44.786 45.100 0.135 0.000 0.844 61 G HN -0.056 nan 8.290 nan 0.000 0.571 62 K N 0.940 121.407 120.400 0.110 0.000 2.482 62 K HA 0.367 4.587 4.320 -0.167 0.000 0.251 62 K C -1.513 175.133 176.600 0.077 0.000 0.936 62 K CA -0.916 55.418 56.287 0.079 0.000 0.791 62 K CB 2.594 35.128 32.500 0.058 0.000 1.213 62 K HN 0.352 nan 8.250 nan 0.000 0.428 63 L N 2.046 123.306 121.223 0.061 0.000 2.319 63 L HA 0.460 4.700 4.340 -0.167 0.000 0.281 63 L C -0.620 176.269 176.870 0.031 0.000 1.005 63 L CA -0.166 54.704 54.840 0.049 0.000 0.828 63 L CB 1.088 43.178 42.059 0.051 0.000 1.227 63 L HN 0.541 nan 8.230 nan 0.000 0.415 64 K N 3.621 124.035 120.400 0.024 0.000 2.207 64 K HA 0.752 4.972 4.320 -0.167 0.000 0.255 64 K C 0.452 177.060 176.600 0.014 0.000 0.941 64 K CA 0.131 56.427 56.287 0.014 0.000 0.825 64 K CB 1.440 33.946 32.500 0.010 0.000 1.119 64 K HN 0.797 nan 8.250 nan 0.000 0.430 65 G N 2.507 111.314 108.800 0.011 0.000 2.367 65 G HA2 -0.192 3.668 3.960 -0.167 0.000 0.181 65 G HA3 -0.192 3.668 3.960 -0.167 0.000 0.181 65 G C 0.650 175.561 174.900 0.019 0.000 1.000 65 G CA -0.055 45.053 45.100 0.014 0.000 0.693 65 G HN 0.570 nan 8.290 nan 0.000 0.480 66 L N 1.323 122.558 121.223 0.021 0.000 2.191 66 L HA -0.055 4.185 4.340 -0.167 0.000 0.212 66 L C 2.978 179.841 176.870 -0.013 0.000 1.103 66 L CA 2.144 56.994 54.840 0.017 0.000 0.769 66 L CB -0.290 41.775 42.059 0.011 0.000 0.908 66 L HN 0.569 nan 8.230 nan 0.000 0.438 67 K N -0.000 120.389 120.400 -0.018 0.000 2.283 67 K HA -0.074 4.145 4.320 -0.167 0.000 0.202 67 K C 1.622 178.207 176.600 -0.025 0.000 1.048 67 K CA 1.387 57.658 56.287 -0.027 0.000 0.948 67 K CB -0.355 32.128 32.500 -0.028 0.000 0.742 67 K HN 0.223 nan 8.250 nan 0.000 0.458 68 G N 0.813 109.603 108.800 -0.017 0.000 3.189 68 G HA2 0.292 4.151 3.960 -0.167 0.000 0.225 68 G HA3 0.292 4.151 3.960 -0.167 0.000 0.225 68 G C 0.230 175.110 174.900 -0.032 0.000 1.159 68 G CA -0.045 45.044 45.100 -0.019 0.000 0.763 68 G HN 0.448 nan 8.290 nan 0.000 0.549 69 A N 0.039 122.841 122.820 -0.031 0.000 2.483 69 A HA 0.512 4.732 4.320 -0.167 0.000 0.238 69 A C -0.093 177.431 177.584 -0.100 0.000 1.070 69 A CA 0.034 52.048 52.037 -0.037 0.000 0.770 69 A CB 0.759 19.768 19.000 0.016 0.000 1.008 69 A HN 0.261 nan 8.150 nan 0.000 0.497 70 V N 4.365 124.142 119.914 -0.229 0.000 2.370 70 V HA 0.209 4.229 4.120 -0.167 0.000 0.283 70 V C -0.108 175.907 176.094 -0.132 0.000 1.023 70 V CA -0.574 61.571 62.300 -0.258 0.000 0.857 70 V CB 1.185 32.721 31.823 -0.479 0.000 0.985 70 V HN 0.650 nan 8.190 nan 0.000 0.443 71 I N 4.319 124.888 120.570 -0.002 0.000 2.379 71 I HA 0.223 4.293 4.170 -0.167 0.000 0.290 71 I C 1.059 177.240 176.117 0.107 0.000 1.063 71 I CA 0.189 61.542 61.300 0.090 0.000 1.351 71 I CB 0.870 38.918 38.000 0.080 0.000 1.410 71 I HN 0.634 nan 8.210 nan 0.000 0.505 72 D N 4.352 124.853 120.400 0.169 0.000 2.216 72 D HA -0.013 4.527 4.640 -0.167 0.000 0.208 72 D C 0.560 176.930 176.300 0.117 0.000 0.960 72 D CA 1.206 55.310 54.000 0.173 0.000 0.861 72 D CB 0.452 41.398 40.800 0.243 0.000 0.985 72 D HN 0.526 nan 8.370 nan 0.000 0.493 73 N N -0.910 117.850 118.700 0.100 0.000 2.555 73 N HA 0.206 4.846 4.740 -0.167 0.000 0.265 73 N C -2.067 173.434 175.510 -0.015 0.000 1.135 73 N CA -0.386 52.693 53.050 0.047 0.000 0.925 73 N CB 2.116 40.644 38.487 0.069 0.000 1.662 73 N HN -0.350 nan 8.380 nan 0.000 0.489 74 V N 2.299 122.154 119.914 -0.098 0.000 2.483 74 V HA 0.507 4.527 4.120 -0.167 0.000 0.297 74 V C -0.525 175.521 176.094 -0.080 0.000 1.027 74 V CA -0.704 61.468 62.300 -0.213 0.000 0.855 74 V CB 1.547 33.017 31.823 -0.589 0.000 0.995 74 V HN 0.625 nan 8.190 nan 0.000 0.424 75 K N 4.902 125.290 120.400 -0.019 0.000 2.507 75 K HA 0.295 4.515 4.320 -0.167 0.000 0.253 75 K C -1.337 175.335 176.600 0.120 0.000 0.969 75 K CA -0.578 55.746 56.287 0.062 0.000 0.908 75 K CB 1.180 33.715 32.500 0.059 0.000 1.127 75 K HN 0.705 nan 8.250 nan 0.000 0.437 76 W N 5.647 126.939 121.300 -0.014 0.000 2.308 76 W HA 0.227 4.788 4.660 -0.166 0.000 0.311 76 W C -0.966 175.600 176.519 0.078 0.000 1.088 76 W CA -0.601 56.768 57.345 0.040 0.000 1.309 76 W CB 1.012 30.480 29.460 0.013 0.000 1.229 76 W HN 0.611 nan 8.180 nan 0.000 0.427 77 D N 5.780 126.359 120.400 0.299 0.000 2.443 77 D HA 0.134 4.674 4.640 -0.167 0.000 0.221 77 D C 1.066 177.551 176.300 0.308 0.000 1.097 77 D CA -0.132 54.014 54.000 0.244 0.000 0.865 77 D CB 0.719 41.589 40.800 0.116 0.000 1.034 77 D HN 0.434 nan 8.370 nan 0.000 0.511 78 L N 3.179 124.614 121.223 0.353 0.000 2.275 78 L HA -0.074 4.165 4.340 -0.167 0.000 0.215 78 L C 2.346 179.318 176.870 0.170 0.000 1.119 78 L CA 0.778 55.818 54.840 0.334 0.000 0.790 78 L CB -0.093 42.124 42.059 0.262 0.000 0.919 78 L HN 0.373 nan 8.230 nan 0.000 0.443 79 K N 0.711 121.179 120.400 0.113 0.000 2.044 79 K HA -0.127 4.093 4.320 -0.167 0.000 0.204 79 K C 1.972 178.582 176.600 0.017 0.000 1.049 79 K CA 1.125 57.447 56.287 0.057 0.000 0.945 79 K CB 0.154 32.683 32.500 0.048 0.000 0.724 79 K HN 0.138 nan 8.250 nan 0.000 0.440 80 K N 0.623 121.030 120.400 0.011 0.000 2.365 80 K HA 0.021 4.241 4.320 -0.167 0.000 0.197 80 K C -0.249 176.286 176.600 -0.108 0.000 1.042 80 K CA 0.376 56.644 56.287 -0.032 0.000 0.987 80 K CB 0.220 32.709 32.500 -0.018 0.000 0.779 80 K HN 0.102 nan 8.250 nan 0.000 0.484 81 K N 1.625 121.944 120.400 -0.136 0.000 3.257 81 K HA -0.156 4.064 4.320 -0.167 0.000 0.270 81 K C -0.975 175.361 176.600 -0.440 0.000 0.984 81 K CA 0.276 56.276 56.287 -0.478 0.000 0.739 81 K CB -1.278 30.808 32.500 -0.691 0.000 1.351 81 K HN 0.215 nan 8.250 nan 0.000 0.463 82 N N 0.345 118.974 118.700 -0.118 0.000 2.265 82 N HA 0.594 5.233 4.740 -0.167 0.000 0.300 82 N C -0.586 174.855 175.510 -0.114 0.000 1.148 82 N CA -0.605 52.392 53.050 -0.087 0.000 0.772 82 N CB 1.378 39.819 38.487 -0.076 0.000 1.434 82 N HN 0.088 nan 8.380 nan 0.000 0.481 83 I N 0.614 121.053 120.570 -0.218 0.000 2.436 83 I HA 0.303 4.372 4.170 -0.167 0.000 0.289 83 I C -0.243 175.767 176.117 -0.177 0.000 1.010 83 I CA -0.556 60.560 61.300 -0.306 0.000 1.098 83 I CB 1.909 39.587 38.000 -0.536 0.000 1.266 83 I HN 0.175 nan 8.210 nan 0.000 0.434 84 E N 5.693 125.824 120.200 -0.115 0.000 2.158 84 E HA 0.552 4.802 4.350 -0.167 0.000 0.271 84 E C -1.280 175.267 176.600 -0.088 0.000 0.911 84 E CA -0.702 55.626 56.400 -0.120 0.000 0.767 84 E CB 2.893 32.572 29.700 -0.035 0.000 1.120 84 E HN 0.249 nan 8.360 nan 0.000 0.405 85 V N 3.510 123.378 119.914 -0.077 0.000 2.444 85 V HA 0.251 4.271 4.120 -0.167 0.000 0.294 85 V C -0.535 175.658 176.094 0.166 0.000 1.022 85 V CA -0.891 61.443 62.300 0.056 0.000 0.850 85 V CB 1.791 33.709 31.823 0.159 0.000 0.992 85 V HN 0.643 nan 8.190 nan 0.000 0.426 86 D N 5.236 125.767 120.400 0.219 0.000 2.308 86 D HA 0.670 5.209 4.640 -0.167 0.000 0.242 86 D C -0.693 175.812 176.300 0.341 0.000 1.059 86 D CA 0.121 54.275 54.000 0.256 0.000 0.830 86 D CB 2.457 43.402 40.800 0.242 0.000 1.161 86 D HN 0.472 nan 8.370 nan 0.000 0.494 87 F N -0.335 119.679 119.950 0.106 0.000 2.745 87 F HA 0.562 4.990 4.527 -0.165 0.000 0.316 87 F C -0.971 174.820 175.800 -0.015 0.000 1.155 87 F CA -1.053 56.967 58.000 0.033 0.000 0.937 87 F CB 1.819 40.818 39.000 -0.002 0.000 1.361 87 F HN 0.267 nan 8.300 nan 0.000 0.472 88 H N 0.621 119.662 119.070 -0.049 0.000 3.008 88 H HA 0.861 5.317 4.556 -0.168 0.000 0.354 88 H C -1.815 173.489 175.328 -0.040 0.000 1.252 88 H CA -0.995 54.870 56.048 -0.306 0.000 1.117 88 H CB 2.060 31.262 29.762 -0.934 0.000 1.857 88 H HN 1.260 nan 8.280 nan 0.000 0.547 89 L N -0.879 120.365 121.223 0.036 0.000 2.869 89 L HA 0.527 4.767 4.340 -0.167 0.000 0.265 89 L C -1.856 175.053 176.870 0.066 0.000 1.011 89 L CA -1.076 53.791 54.840 0.044 0.000 0.913 89 L CB 2.420 44.522 42.059 0.072 0.000 1.490 89 L HN 0.361 nan 8.230 nan 0.000 0.410 90 D N 1.307 121.735 120.400 0.046 0.000 2.210 90 D HA 0.776 5.316 4.640 -0.167 0.000 0.249 90 D C -0.292 176.016 176.300 0.014 0.000 1.062 90 D CA 0.259 54.272 54.000 0.022 0.000 0.891 90 D CB 1.994 42.800 40.800 0.010 0.000 1.186 90 D HN 0.942 nan 8.370 nan 0.000 0.432 91 A N 0.925 123.744 122.820 -0.001 0.000 2.566 91 A HA 0.788 5.007 4.320 -0.167 0.000 0.292 91 A C -0.574 176.998 177.584 -0.020 0.000 1.112 91 A CA -0.740 51.297 52.037 -0.000 0.000 0.707 91 A CB 1.802 20.809 19.000 0.012 0.000 1.302 91 A HN 0.486 nan 8.150 nan 0.000 0.409 92 T N -1.561 112.987 114.554 -0.010 0.000 2.876 92 T HA 0.677 4.927 4.350 -0.167 0.000 0.289 92 T C -1.057 173.648 174.700 0.008 0.000 1.014 92 T CA -0.598 61.493 62.100 -0.015 0.000 0.986 92 T CB 1.200 70.061 68.868 -0.011 0.000 1.021 92 T HN 0.992 nan 8.240 nan 0.000 0.458 93 V N 3.451 123.372 119.914 0.011 0.000 2.448 93 V HA 0.602 4.621 4.120 -0.167 0.000 0.295 93 V C -0.108 176.029 176.094 0.072 0.000 1.025 93 V CA -0.772 61.562 62.300 0.058 0.000 0.859 93 V CB 1.421 33.293 31.823 0.082 0.000 0.988 93 V HN 0.933 nan 8.190 nan 0.000 0.431 94 K N 2.410 122.863 120.400 0.089 0.000 2.400 94 K HA 0.944 5.164 4.320 -0.167 0.000 0.246 94 K C -0.012 176.658 176.600 0.117 0.000 0.995 94 K CA -0.607 55.736 56.287 0.093 0.000 0.840 94 K CB 2.655 35.195 32.500 0.066 0.000 1.293 94 K HN 0.992 nan 8.250 nan 0.000 0.445 95 G N 0.049 108.925 108.800 0.127 0.000 2.341 95 G HA2 -0.016 3.844 3.960 -0.167 0.000 0.293 95 G HA3 -0.016 3.844 3.960 -0.167 0.000 0.293 95 G C -2.022 172.981 174.900 0.171 0.000 1.298 95 G CA -0.924 44.251 45.100 0.124 0.000 0.868 95 G HN 0.725 nan 8.290 nan 0.000 0.540 96 H N 0.161 119.228 119.070 -0.006 0.000 2.705 96 H HA 0.570 5.026 4.556 -0.167 0.000 0.291 96 H C -0.440 174.799 175.328 -0.148 0.000 1.085 96 H CA -0.611 55.400 56.048 -0.062 0.000 1.357 96 H CB 0.438 30.138 29.762 -0.103 0.000 1.419 96 H HN 0.618 nan 8.280 nan 0.000 0.462 97 Y N 2.648 122.854 120.300 -0.156 0.000 2.496 97 Y HA 0.525 4.978 4.550 -0.162 0.000 0.331 97 Y C -0.819 174.803 175.900 -0.463 0.000 1.140 97 Y CA -0.873 56.942 58.100 -0.475 0.000 1.166 97 Y CB 1.550 39.830 38.460 -0.300 0.000 1.249 97 Y HN 0.490 nan 8.280 nan 0.000 0.479 98 T N 0.247 114.320 114.554 -0.802 0.000 2.900 98 T HA 0.904 5.154 4.350 -0.167 0.000 0.295 98 T C -0.995 173.518 174.700 -0.311 0.000 1.044 98 T CA -0.459 61.265 62.100 -0.627 0.000 0.995 98 T CB 1.441 70.013 68.868 -0.493 0.000 1.072 98 T HN 1.375 nan 8.240 nan 0.000 0.473 99 A N 0.867 123.621 122.820 -0.110 0.000 2.449 99 A HA 1.020 5.240 4.320 -0.167 0.000 0.302 99 A C -0.061 177.486 177.584 -0.062 0.000 1.048 99 A CA -0.467 51.580 52.037 0.017 0.000 0.708 99 A CB 1.652 20.770 19.000 0.197 0.000 1.274 99 A HN 1.639 nan 8.150 nan 0.000 0.410 100 G N -0.941 107.830 108.800 -0.049 0.000 2.684 100 G HA2 0.827 4.687 3.960 -0.167 0.000 0.290 100 G HA3 0.827 4.687 3.960 -0.167 0.000 0.290 100 G C 0.284 175.180 174.900 -0.006 0.000 1.425 100 G CA 0.423 45.498 45.100 -0.041 0.000 0.822 100 G HN 2.436 nan 8.290 nan 0.000 0.482 101 G N 0.010 108.817 108.800 0.012 0.000 2.669 101 G HA2 0.180 4.040 3.960 -0.167 0.000 0.250 101 G HA3 0.180 4.040 3.960 -0.167 0.000 0.250 101 G C 0.112 175.044 174.900 0.053 0.000 1.247 101 G CA 0.940 46.062 45.100 0.037 0.000 0.958 101 G HN 1.765 nan 8.290 nan 0.000 0.559 102 R N -0.805 119.739 120.500 0.073 0.000 2.740 102 R HA 0.768 5.008 4.340 -0.167 0.000 0.273 102 R C -1.267 175.107 176.300 0.123 0.000 0.998 102 R CA -1.131 55.021 56.100 0.088 0.000 0.900 102 R CB 1.447 31.799 30.300 0.087 0.000 1.223 102 R HN 0.592 nan 8.270 nan 0.000 0.466 103 I N 4.442 125.095 120.570 0.138 0.000 2.390 103 I HA 0.228 4.298 4.170 -0.167 0.000 0.283 103 I C 0.688 176.985 176.117 0.299 0.000 1.016 103 I CA -0.580 60.861 61.300 0.235 0.000 1.151 103 I CB 1.048 39.186 38.000 0.231 0.000 1.293 103 I HN 0.765 nan 8.210 nan 0.000 0.458 104 L N 4.748 126.151 121.223 0.300 0.000 4.932 104 L HA -0.360 3.879 4.340 -0.167 0.000 0.053 104 L C 1.355 178.336 176.870 0.185 0.000 3.391 104 L CA 1.757 56.747 54.840 0.250 0.000 1.344 104 L CB -1.133 41.112 42.059 0.310 0.000 3.088 104 L HN 0.695 nan 8.230 nan 0.000 0.942 105 I N -1.891 118.792 120.570 0.190 0.000 4.018 105 I HA 0.371 4.441 4.170 -0.167 0.000 0.337 105 I C 0.363 176.456 176.117 -0.039 0.000 1.327 105 I CA -0.031 61.313 61.300 0.075 0.000 1.100 105 I CB 0.395 38.450 38.000 0.091 0.000 1.025 105 I HN 0.147 nan 8.210 nan 0.000 0.396 106 L N 2.827 123.978 121.223 -0.120 0.000 2.329 106 L HA 0.611 4.851 4.340 -0.167 0.000 0.279 106 L C -2.408 174.442 176.870 -0.033 0.000 1.014 106 L CA -1.999 52.725 54.840 -0.193 0.000 0.814 106 L CB 1.796 43.563 42.059 -0.486 0.000 1.257 106 L HN -0.151 nan 8.230 nan 0.000 0.424 107 P HA 0.226 nan 4.420 nan 0.000 0.269 107 P C -0.934 176.493 177.300 0.212 0.000 1.215 107 P CA 0.044 63.201 63.100 0.095 0.000 0.780 107 P CB 1.068 32.824 31.700 0.093 0.000 0.898 108 I N 0.700 121.357 120.570 0.145 0.000 2.722 108 I HA 0.470 4.539 4.170 -0.167 0.000 0.295 108 I C -1.206 174.843 176.117 -0.113 0.000 1.161 108 I CA -0.232 61.082 61.300 0.023 0.000 1.032 108 I CB 2.082 40.076 38.000 -0.010 0.000 1.244 108 I HN 0.239 nan 8.210 nan 0.000 0.421 109 T N 4.260 118.556 114.554 -0.430 0.000 2.933 109 T HA 0.839 5.088 4.350 -0.167 0.000 0.305 109 T C -0.618 173.846 174.700 -0.394 0.000 1.092 109 T CA -0.768 61.154 62.100 -0.296 0.000 1.008 109 T CB 1.862 70.635 68.868 -0.159 0.000 1.102 109 T HN 0.951 nan 8.240 nan 0.000 0.469 110 G N 0.722 109.407 108.800 -0.192 0.000 2.579 110 G HA2 0.553 4.412 3.960 -0.167 0.000 0.292 110 G HA3 0.553 4.412 3.960 -0.167 0.000 0.292 110 G C -2.420 172.294 174.900 -0.310 0.000 1.484 110 G CA -0.548 44.472 45.100 -0.133 0.000 0.813 110 G HN 0.638 nan 8.290 nan 0.000 0.515 111 D N -0.410 119.753 120.400 -0.394 0.000 2.354 111 D HA 0.578 5.117 4.640 -0.167 0.000 0.230 111 D C 0.257 176.340 176.300 -0.362 0.000 1.361 111 D CA 0.740 54.446 54.000 -0.491 0.000 0.992 111 D CB 1.053 41.711 40.800 -0.237 0.000 1.409 111 D HN 1.093 nan 8.370 nan 0.000 0.573 112 G N 2.039 110.520 108.800 -0.532 0.000 2.510 112 G HA2 0.312 4.171 3.960 -0.167 0.000 0.277 112 G HA3 0.312 4.171 3.960 -0.167 0.000 0.277 112 G C -1.420 173.552 174.900 0.119 0.000 1.223 112 G CA -0.475 44.559 45.100 -0.110 0.000 0.887 112 G HN 0.195 nan 8.290 nan 0.000 0.485 113 Q N 0.080 120.036 119.800 0.259 0.000 2.266 113 Q HA 0.617 4.857 4.340 -0.167 0.000 0.261 113 Q C -0.579 175.626 176.000 0.341 0.000 0.985 113 Q CA -0.478 55.489 55.803 0.274 0.000 0.873 113 Q CB 2.244 31.057 28.738 0.125 0.000 1.306 113 Q HN 0.658 nan 8.270 nan 0.000 0.447 114 M N 1.555 121.316 119.600 0.268 0.000 2.456 114 M HA 0.439 4.819 4.480 -0.167 0.000 0.324 114 M C -1.239 175.118 176.300 0.095 0.000 1.124 114 M CA -0.453 54.927 55.300 0.133 0.000 0.959 114 M CB 1.653 34.339 32.600 0.143 0.000 1.692 114 M HN 0.419 nan 8.290 nan 0.000 0.444 115 K N 5.819 126.251 120.400 0.053 0.000 2.640 115 K HA 0.482 4.702 4.320 -0.167 0.000 0.245 115 K C -2.179 174.407 176.600 -0.023 0.000 0.962 115 K CA -0.463 55.839 56.287 0.025 0.000 0.896 115 K CB 1.143 33.656 32.500 0.022 0.000 1.147 115 K HN 0.786 nan 8.250 nan 0.000 0.445 116 L N 4.697 125.888 121.223 -0.054 0.000 2.287 116 L HA 0.463 4.703 4.340 -0.167 0.000 0.287 116 L C -0.386 176.385 176.870 -0.165 0.000 1.022 116 L CA -0.830 53.903 54.840 -0.179 0.000 0.814 116 L CB 1.531 43.480 42.059 -0.182 0.000 1.217 116 L HN 0.477 nan 8.230 nan 0.000 0.420 117 K N 5.283 125.554 120.400 -0.214 0.000 2.235 117 K HA 0.659 4.878 4.320 -0.167 0.000 0.266 117 K C -1.104 175.376 176.600 -0.201 0.000 0.980 117 K CA -0.510 55.681 56.287 -0.159 0.000 0.849 117 K CB 2.090 34.514 32.500 -0.127 0.000 1.098 117 K HN 0.447 nan 8.250 nan 0.000 0.445 118 L N 3.064 124.203 121.223 -0.140 0.000 2.333 118 L HA 0.450 4.690 4.340 -0.167 0.000 0.280 118 L C -0.399 176.416 176.870 -0.092 0.000 1.004 118 L CA -0.757 54.008 54.840 -0.125 0.000 0.820 118 L CB 1.589 43.606 42.059 -0.070 0.000 1.247 118 L HN 0.482 nan 8.230 nan 0.000 0.416 119 K N 3.275 123.600 120.400 -0.125 0.000 2.307 119 K HA 0.256 4.475 4.320 -0.167 0.000 0.263 119 K C -0.097 176.489 176.600 -0.024 0.000 0.973 119 K CA -0.523 55.714 56.287 -0.083 0.000 0.846 119 K CB 0.756 33.174 32.500 -0.136 0.000 1.100 119 K HN 0.558 nan 8.250 nan 0.000 0.438 120 N N 3.321 122.051 118.700 0.049 0.000 2.708 120 N HA -0.226 4.413 4.740 -0.167 0.000 0.255 120 N C -1.054 174.581 175.510 0.209 0.000 1.046 120 N CA 0.417 53.548 53.050 0.134 0.000 0.715 120 N CB -1.067 37.492 38.487 0.121 0.000 0.895 120 N HN 0.720 nan 8.380 nan 0.000 0.545 121 I N 1.745 122.403 120.570 0.147 0.000 2.416 121 I HA 0.131 4.200 4.170 -0.167 0.000 0.288 121 I C 0.220 176.410 176.117 0.122 0.000 1.051 121 I CA -0.484 60.919 61.300 0.172 0.000 1.375 121 I CB 0.293 38.359 38.000 0.110 0.000 1.407 121 I HN 0.227 nan 8.210 nan 0.000 0.516 122 H N 8.033 127.140 119.070 0.061 0.000 2.467 122 H HA 0.451 4.906 4.556 -0.168 0.000 0.326 122 H C -0.611 174.674 175.328 -0.072 0.000 1.094 122 H CA -0.771 55.278 56.048 0.000 0.000 1.253 122 H CB 1.869 31.637 29.762 0.010 0.000 1.439 122 H HN 0.374 nan 8.280 nan 0.000 0.479 123 I N 2.872 123.287 120.570 -0.258 0.000 2.465 123 I HA 0.076 4.146 4.170 -0.167 0.000 0.291 123 I C -0.145 175.850 176.117 -0.203 0.000 1.014 123 I CA -0.445 60.645 61.300 -0.351 0.000 1.093 123 I CB 1.563 39.015 38.000 -0.914 0.000 1.267 123 I HN 0.636 nan 8.210 nan 0.000 0.431 124 H N 6.064 125.086 119.070 -0.080 0.000 2.638 124 H HA 0.597 5.052 4.556 -0.168 0.000 0.317 124 H C -1.486 173.884 175.328 0.070 0.000 1.006 124 H CA -0.484 55.570 56.048 0.010 0.000 1.222 124 H CB 1.333 31.102 29.762 0.011 0.000 1.419 124 H HN 0.480 nan 8.280 nan 0.000 0.489 125 L N 6.269 127.385 121.223 -0.178 0.000 2.322 125 L HA 0.599 4.838 4.340 -0.167 0.000 0.281 125 L C -1.495 175.238 176.870 -0.227 0.000 1.014 125 L CA -0.646 54.158 54.840 -0.060 0.000 0.815 125 L CB 1.407 43.563 42.059 0.161 0.000 1.247 125 L HN 0.479 nan 8.230 nan 0.000 0.421 126 V N 5.568 125.398 119.914 -0.141 0.000 2.487 126 V HA 0.642 4.661 4.120 -0.167 0.000 0.298 126 V C -0.569 175.476 176.094 -0.081 0.000 1.028 126 V CA -0.665 61.554 62.300 -0.136 0.000 0.860 126 V CB 1.827 33.591 31.823 -0.098 0.000 0.991 126 V HN 0.555 nan 8.190 nan 0.000 0.427 127 V N 3.504 123.329 119.914 -0.148 0.000 2.588 127 V HA 0.585 4.605 4.120 -0.167 0.000 0.304 127 V C 0.123 176.108 176.094 -0.181 0.000 1.042 127 V CA -0.514 61.665 62.300 -0.202 0.000 0.877 127 V CB 2.429 33.934 31.823 -0.529 0.000 0.996 127 V HN 1.002 nan 8.190 nan 0.000 0.425 128 S N 4.404 120.042 115.700 -0.103 0.000 2.541 128 S HA 0.853 5.223 4.470 -0.167 0.000 0.283 128 S C -0.851 173.767 174.600 0.030 0.000 1.196 128 S CA -0.529 57.627 58.200 -0.074 0.000 1.062 128 S CB 1.312 64.470 63.200 -0.070 0.000 1.009 128 S HN 0.950 nan 8.310 nan 0.000 0.502 129 Y N -1.073 119.211 120.300 -0.027 0.000 2.644 129 Y HA 0.884 5.333 4.550 -0.168 0.000 0.338 129 Y C -0.946 175.021 175.900 0.111 0.000 1.119 129 Y CA -1.241 56.919 58.100 0.100 0.000 1.060 129 Y CB 1.099 39.656 38.460 0.162 0.000 1.294 129 Y HN 0.658 nan 8.280 nan 0.000 0.472 130 E N 1.394 121.763 120.200 0.282 0.000 2.340 130 E HA 0.467 4.716 4.350 -0.167 0.000 0.273 130 E C -1.541 175.299 176.600 0.400 0.000 0.891 130 E CA -0.906 55.609 56.400 0.193 0.000 0.757 130 E CB 1.590 31.352 29.700 0.104 0.000 1.231 130 E HN 0.696 nan 8.360 nan 0.000 0.439 131 M N 2.848 122.663 119.600 0.357 0.000 2.120 131 M HA 0.327 4.707 4.480 -0.167 0.000 0.354 131 M C -0.682 175.728 176.300 0.184 0.000 1.287 131 M CA 0.225 55.704 55.300 0.297 0.000 1.103 131 M CB 0.315 33.079 32.600 0.273 0.000 1.623 131 M HN 0.447 nan 8.290 nan 0.000 0.471 132 E N 1.774 122.075 120.200 0.168 0.000 2.266 132 E HA 0.399 4.649 4.350 -0.167 0.000 0.268 132 E C -1.017 175.655 176.600 0.119 0.000 0.879 132 E CA -0.858 55.620 56.400 0.130 0.000 0.762 132 E CB 3.078 32.855 29.700 0.130 0.000 1.199 132 E HN 0.399 nan 8.360 nan 0.000 0.422 133 K N 2.575 123.027 120.400 0.087 0.000 2.201 133 K HA 0.083 4.303 4.320 -0.167 0.000 0.278 133 K C -0.440 176.213 176.600 0.088 0.000 1.027 133 K CA -0.578 55.751 56.287 0.071 0.000 0.909 133 K CB 0.652 33.176 32.500 0.041 0.000 1.062 133 K HN 0.491 nan 8.250 nan 0.000 0.465 134 D N 2.976 123.446 120.400 0.118 0.000 2.447 134 D HA 0.061 4.600 4.640 -0.167 0.000 0.265 134 D C 0.803 177.138 176.300 0.059 0.000 1.250 134 D CA -0.240 53.821 54.000 0.101 0.000 1.046 134 D CB 0.528 41.416 40.800 0.146 0.000 1.095 134 D HN 0.415 nan 8.370 nan 0.000 0.555 135 A N -0.625 122.221 122.820 0.044 0.000 2.070 135 A HA -0.138 4.082 4.320 -0.167 0.000 0.220 135 A C 1.652 179.251 177.584 0.026 0.000 1.159 135 A CA 1.032 53.087 52.037 0.030 0.000 0.656 135 A CB -0.532 18.481 19.000 0.023 0.000 0.800 135 A HN 0.510 nan 8.150 nan 0.000 0.453 136 E N -1.365 118.853 120.200 0.030 0.000 2.479 136 E HA 0.211 4.461 4.350 -0.167 0.000 0.193 136 E C 1.141 177.750 176.600 0.014 0.000 1.049 136 E CA 0.606 57.019 56.400 0.020 0.000 0.870 136 E CB 0.024 29.736 29.700 0.021 0.000 0.944 136 E HN 0.747 nan 8.360 nan 0.000 0.492 137 G N 0.747 109.558 108.800 0.019 0.000 2.157 137 G HA2 -0.258 3.601 3.960 -0.167 0.000 0.248 137 G HA3 -0.258 3.601 3.960 -0.167 0.000 0.248 137 G C 0.328 175.220 174.900 -0.014 0.000 0.979 137 G CA 0.305 45.408 45.100 0.006 0.000 0.650 137 G HN 0.148 nan 8.290 nan 0.000 0.529 138 V N 1.433 121.337 119.914 -0.017 0.000 2.432 138 V HA 0.444 4.463 4.120 -0.167 0.000 0.275 138 V C 0.014 176.001 176.094 -0.178 0.000 1.043 138 V CA -0.847 61.389 62.300 -0.108 0.000 0.925 138 V CB 1.566 33.319 31.823 -0.116 0.000 0.985 138 V HN 0.231 nan 8.190 nan 0.000 0.466 139 D N 2.963 123.227 120.400 -0.227 0.000 2.308 139 D HA 0.461 5.000 4.640 -0.167 0.000 0.251 139 D C -0.365 175.700 176.300 -0.393 0.000 1.127 139 D CA 0.191 54.085 54.000 -0.178 0.000 0.876 139 D CB 0.664 41.411 40.800 -0.088 0.000 1.176 139 D HN 0.662 nan 8.370 nan 0.000 0.446 140 H N -0.937 118.134 119.070 0.002 0.000 2.821 140 H HA 0.453 4.909 4.556 -0.167 0.000 0.373 140 H C -0.656 174.698 175.328 0.044 0.000 1.165 140 H CA -0.994 55.043 56.048 -0.018 0.000 1.154 140 H CB 1.355 31.087 29.762 -0.050 0.000 1.765 140 H HN 0.012 nan 8.280 nan 0.000 0.549 141 V N 3.701 123.713 119.914 0.164 0.000 2.455 141 V HA 0.088 4.108 4.120 -0.167 0.000 0.273 141 V C -0.197 175.992 176.094 0.159 0.000 1.045 141 V CA -0.152 62.264 62.300 0.194 0.000 0.976 141 V CB 0.240 32.157 31.823 0.156 0.000 0.993 141 V HN 0.507 nan 8.190 nan 0.000 0.475 142 I N 6.058 126.794 120.570 0.277 0.000 2.359 142 I HA 0.354 4.424 4.170 -0.167 0.000 0.284 142 I C -0.073 176.301 176.117 0.428 0.000 1.018 142 I CA -0.587 60.852 61.300 0.232 0.000 1.173 142 I CB 0.878 38.986 38.000 0.180 0.000 1.326 142 I HN 0.325 nan 8.210 nan 0.000 0.462 143 F N 6.300 126.318 119.950 0.113 0.000 2.518 143 F HA 0.213 4.640 4.527 -0.167 0.000 0.359 143 F C 1.498 177.457 175.800 0.266 0.000 1.118 143 F CA 0.108 58.213 58.000 0.175 0.000 1.287 143 F CB 0.599 39.579 39.000 -0.032 0.000 1.132 143 F HN 0.404 nan 8.300 nan 0.000 0.587 144 K N 2.029 122.713 120.400 0.473 0.000 2.363 144 K HA 0.241 4.461 4.320 -0.167 0.000 0.215 144 K C 0.060 176.868 176.600 0.347 0.000 1.179 144 K CA 0.521 57.013 56.287 0.341 0.000 0.856 144 K CB 0.297 32.904 32.500 0.180 0.000 1.371 144 K HN 0.460 nan 8.250 nan 0.000 0.455 145 K N 0.011 120.526 120.400 0.192 0.000 2.480 145 K HA 0.409 4.629 4.320 -0.167 0.000 0.258 145 K C -1.286 175.235 176.600 -0.132 0.000 0.990 145 K CA -0.932 55.323 56.287 -0.054 0.000 0.857 145 K CB 2.531 34.969 32.500 -0.105 0.000 1.384 145 K HN 0.013 nan 8.250 nan 0.000 0.446 146 Y N -2.450 117.585 120.300 -0.442 0.000 2.625 146 Y HA 0.663 5.112 4.550 -0.168 0.000 0.338 146 Y C -1.005 174.754 175.900 -0.235 0.000 1.123 146 Y CA -1.044 56.840 58.100 -0.360 0.000 1.046 146 Y CB 1.686 39.844 38.460 -0.505 0.000 1.299 146 Y HN 0.586 nan 8.280 nan 0.000 0.464 147 T N 0.133 114.645 114.554 -0.070 0.000 2.900 147 T HA 0.770 5.019 4.350 -0.167 0.000 0.295 147 T C -1.148 173.628 174.700 0.127 0.000 1.044 147 T CA -0.602 61.466 62.100 -0.053 0.000 0.995 147 T CB 1.353 70.188 68.868 -0.055 0.000 1.072 147 T HN 1.403 nan 8.240 nan 0.000 0.473 148 V N -0.211 119.793 119.914 0.150 0.000 2.709 148 V HA 0.947 4.967 4.120 -0.167 0.000 0.308 148 V C -0.060 176.132 176.094 0.163 0.000 1.062 148 V CA -0.734 61.675 62.300 0.181 0.000 0.901 148 V CB 1.167 33.128 31.823 0.230 0.000 1.003 148 V HN 1.355 nan 8.190 nan 0.000 0.425 149 T N 0.963 115.617 114.554 0.168 0.000 2.916 149 T HA 0.933 5.182 4.350 -0.167 0.000 0.292 149 T C -0.826 173.977 174.700 0.171 0.000 1.064 149 T CA -0.614 61.560 62.100 0.123 0.000 1.011 149 T CB 2.220 71.104 68.868 0.027 0.000 1.152 149 T HN 1.615 nan 8.240 nan 0.000 0.510 150 F N -0.972 118.989 119.950 0.019 0.000 2.626 150 F HA 0.866 5.287 4.527 -0.175 0.000 0.311 150 F C -1.766 174.049 175.800 0.024 0.000 1.088 150 F CA -1.048 56.960 58.000 0.014 0.000 0.949 150 F CB 1.893 40.900 39.000 0.013 0.000 1.322 150 F HN 0.640 nan 8.300 nan 0.000 0.461 151 D N 1.769 122.254 120.400 0.142 0.000 2.613 151 D HA 0.312 4.852 4.640 -0.167 0.000 0.230 151 D C -1.636 174.816 176.300 0.253 0.000 1.365 151 D CA -0.243 53.802 54.000 0.076 0.000 0.976 151 D CB 2.195 42.985 40.800 -0.018 0.000 1.415 151 D HN 0.537 nan 8.370 nan 0.000 0.589 152 V N 6.057 126.178 119.914 0.346 0.000 2.397 152 V HA 0.166 4.186 4.120 -0.167 0.000 0.262 152 V C 1.656 177.959 176.094 0.349 0.000 1.047 152 V CA 0.106 62.615 62.300 0.348 0.000 1.003 152 V CB 0.889 32.969 31.823 0.428 0.000 1.037 152 V HN 0.472 nan 8.190 nan 0.000 0.480 153 K N 1.988 122.524 120.400 0.227 0.000 2.211 153 K HA 0.006 4.226 4.320 -0.167 0.000 0.201 153 K C 0.772 177.483 176.600 0.184 0.000 1.052 153 K CA 0.777 57.166 56.287 0.169 0.000 0.973 153 K CB 0.279 32.790 32.500 0.020 0.000 0.766 153 K HN 0.601 nan 8.250 nan 0.000 0.466 154 D N -0.240 120.186 120.400 0.042 0.000 2.468 154 D HA 0.071 4.611 4.640 -0.167 0.000 0.243 154 D C 0.230 176.277 176.300 -0.421 0.000 0.994 154 D CA 0.708 54.662 54.000 -0.076 0.000 0.932 154 D CB 0.374 41.126 40.800 -0.079 0.000 1.078 154 D HN 0.051 nan 8.370 nan 0.000 0.473 155 N N -1.402 116.806 118.700 -0.819 0.000 3.127 155 N HA 0.491 5.131 4.740 -0.167 0.000 0.239 155 N C -2.098 172.779 175.510 -1.056 0.000 1.407 155 N CA -0.420 51.699 53.050 -1.551 0.000 0.891 155 N CB 1.693 39.693 38.487 -0.812 0.000 1.447 155 N HN 0.065 nan 8.380 nan 0.000 0.507 156 A N 1.417 123.648 122.820 -0.981 0.000 2.449 156 A HA 0.663 4.882 4.320 -0.167 0.000 0.302 156 A C -1.615 175.789 177.584 -0.300 0.000 1.048 156 A CA -0.408 51.383 52.037 -0.409 0.000 0.708 156 A CB 2.013 20.927 19.000 -0.143 0.000 1.274 156 A HN 0.565 nan 8.150 nan 0.000 0.410 157 Q N 0.185 119.775 119.800 -0.350 0.000 2.375 157 Q HA 0.707 4.947 4.340 -0.167 0.000 0.271 157 Q C -1.679 174.134 176.000 -0.311 0.000 1.074 157 Q CA -0.003 55.701 55.803 -0.166 0.000 0.808 157 Q CB 2.275 30.963 28.738 -0.084 0.000 1.327 157 Q HN 0.600 nan 8.270 nan 0.000 0.441 158 F N 0.377 120.345 119.950 0.031 0.000 2.449 158 F HA 0.709 5.177 4.527 -0.099 0.000 0.342 158 F C 0.703 176.515 175.800 0.019 0.000 1.127 158 F CA -0.870 57.146 58.000 0.027 0.000 0.975 158 F CB 2.006 41.033 39.000 0.044 0.000 1.146 158 F HN 0.555 nan 8.300 nan 0.000 0.444 159 G N 4.815 113.689 108.800 0.123 0.000 2.502 159 G HA2 0.708 4.568 3.960 -0.167 0.000 0.311 159 G HA3 0.708 4.568 3.960 -0.167 0.000 0.311 159 G C -1.468 173.465 174.900 0.056 0.000 1.270 159 G CA -0.527 44.626 45.100 0.088 0.000 0.948 159 G HN 0.559 nan 8.290 nan 0.000 0.487 160 L N 2.331 123.581 121.223 0.046 0.000 2.409 160 L HA 0.527 4.766 4.340 -0.167 0.000 0.272 160 L C 0.465 177.408 176.870 0.122 0.000 0.980 160 L CA -0.921 53.904 54.840 -0.026 0.000 0.826 160 L CB 2.678 44.593 42.059 -0.241 0.000 1.268 160 L HN 0.657 nan 8.230 nan 0.000 0.407 161 T N -1.181 113.512 114.554 0.232 0.000 2.934 161 T HA 0.331 4.580 4.350 -0.167 0.000 0.283 161 T C 0.576 175.404 174.700 0.213 0.000 1.005 161 T CA -0.456 61.759 62.100 0.191 0.000 1.041 161 T CB 1.295 70.244 68.868 0.135 0.000 1.042 161 T HN 0.651 nan 8.240 nan 0.000 0.505 162 N N 0.303 119.077 118.700 0.124 0.000 2.725 162 N HA -0.147 4.493 4.740 -0.167 0.000 0.251 162 N C -0.641 174.911 175.510 0.069 0.000 1.031 162 N CA 0.325 53.420 53.050 0.075 0.000 0.720 162 N CB -1.806 36.693 38.487 0.020 0.000 0.930 162 N HN 0.737 nan 8.380 nan 0.000 0.543 163 L N 0.254 121.535 121.223 0.097 0.000 2.439 163 L HA 0.185 4.424 4.340 -0.167 0.000 0.269 163 L C 0.813 177.683 176.870 0.000 0.000 1.179 163 L CA -0.294 54.509 54.840 -0.062 0.000 0.828 163 L CB -0.001 42.052 42.059 -0.010 0.000 1.106 163 L HN 0.281 nan 8.230 nan 0.000 0.467 164 F N 1.643 121.625 119.950 0.053 0.000 3.067 164 F HA -0.297 4.117 4.527 -0.187 0.000 0.279 164 F C 0.906 176.718 175.800 0.020 0.000 0.945 164 F CA 0.800 58.817 58.000 0.028 0.000 0.948 164 F CB -2.425 36.589 39.000 0.022 0.000 0.898 164 F HN 0.784 nan 8.300 nan 0.000 0.746 165 N N -2.268 116.487 118.700 0.093 0.000 2.741 165 N HA -0.099 4.541 4.740 -0.167 0.000 0.250 165 N C 1.047 176.602 175.510 0.075 0.000 1.115 165 N CA 1.205 54.295 53.050 0.067 0.000 0.724 165 N CB -1.324 37.204 38.487 0.068 0.000 1.090 165 N HN 1.364 nan 8.380 nan 0.000 0.558 166 G N -0.809 108.046 108.800 0.091 0.000 2.159 166 G HA2 -0.381 3.478 3.960 -0.167 0.000 0.256 166 G HA3 -0.381 3.478 3.960 -0.167 0.000 0.256 166 G C -0.174 174.782 174.900 0.093 0.000 0.977 166 G CA 0.141 45.290 45.100 0.082 0.000 0.652 166 G HN 0.644 nan 8.290 nan 0.000 0.531 167 N N 0.733 119.508 118.700 0.125 0.000 2.431 167 N HA 0.155 4.794 4.740 -0.167 0.000 0.265 167 N C 1.426 176.988 175.510 0.086 0.000 1.184 167 N CA 0.587 53.691 53.050 0.091 0.000 0.943 167 N CB 0.747 39.282 38.487 0.080 0.000 1.080 167 N HN 0.522 nan 8.380 nan 0.000 0.477 168 K N 3.482 123.916 120.400 0.057 0.000 2.057 168 K HA -0.170 4.050 4.320 -0.167 0.000 0.206 168 K C 1.501 178.123 176.600 0.036 0.000 1.050 168 K CA 1.186 57.506 56.287 0.055 0.000 0.935 168 K CB 0.049 32.573 32.500 0.041 0.000 0.715 168 K HN 0.662 nan 8.250 nan 0.000 0.439 169 E N 0.592 120.795 120.200 0.005 0.000 2.051 169 E HA -0.196 4.053 4.350 -0.167 0.000 0.192 169 E C 2.052 178.614 176.600 -0.063 0.000 0.991 169 E CA 1.224 57.611 56.400 -0.023 0.000 0.799 169 E CB -0.046 29.631 29.700 -0.037 0.000 0.748 169 E HN 0.321 nan 8.360 nan 0.000 0.449 170 L N 0.269 121.417 121.223 -0.125 0.000 2.056 170 L HA -0.147 4.093 4.340 -0.167 0.000 0.207 170 L C 2.783 179.577 176.870 -0.126 0.000 1.078 170 L CA 1.117 55.756 54.840 -0.336 0.000 0.749 170 L CB -0.437 41.188 42.059 -0.724 0.000 0.901 170 L HN 0.186 nan 8.230 nan 0.000 0.433 171 S N -0.199 115.586 115.700 0.142 0.000 2.356 171 S HA -0.217 4.153 4.470 -0.167 0.000 0.223 171 S C 1.666 176.365 174.600 0.164 0.000 1.032 171 S CA 1.726 60.090 58.200 0.273 0.000 1.005 171 S CB -0.207 63.133 63.200 0.232 0.000 0.867 171 S HN 0.391 nan 8.310 nan 0.000 0.449 172 D N 0.651 121.109 120.400 0.097 0.000 2.117 172 D HA -0.057 4.482 4.640 -0.167 0.000 0.197 172 D C 2.110 178.457 176.300 0.079 0.000 0.987 172 D CA 1.614 55.663 54.000 0.081 0.000 0.829 172 D CB -0.986 39.847 40.800 0.055 0.000 0.961 172 D HN 0.423 nan 8.370 nan 0.000 0.460 173 T N 0.777 115.355 114.554 0.041 0.000 2.746 173 T HA -0.189 4.061 4.350 -0.167 0.000 0.267 173 T C 1.860 176.612 174.700 0.087 0.000 1.039 173 T CA 1.340 63.458 62.100 0.030 0.000 1.142 173 T CB -0.177 68.659 68.868 -0.054 0.000 0.866 173 T HN 0.059 nan 8.240 nan 0.000 0.444 174 M N 0.897 120.566 119.600 0.114 0.000 2.132 174 M HA 0.128 4.507 4.480 -0.167 0.000 0.263 174 M C 1.847 178.278 176.300 0.219 0.000 1.065 174 M CA 1.477 56.894 55.300 0.196 0.000 1.122 174 M CB -0.686 32.116 32.600 0.337 0.000 1.365 174 M HN 0.167 nan 8.290 nan 0.000 0.411 175 L N -1.083 120.249 121.223 0.182 0.000 2.093 175 L HA -0.178 4.061 4.340 -0.167 0.000 0.208 175 L C 2.178 179.149 176.870 0.168 0.000 1.085 175 L CA 1.544 56.484 54.840 0.166 0.000 0.755 175 L CB -1.266 40.883 42.059 0.150 0.000 0.904 175 L HN 0.312 nan 8.230 nan 0.000 0.435 176 T N -0.097 114.553 114.554 0.161 0.000 2.708 176 T HA -0.242 4.008 4.350 -0.167 0.000 0.266 176 T C 1.617 176.425 174.700 0.181 0.000 1.037 176 T CA 1.618 63.810 62.100 0.153 0.000 1.146 176 T CB -0.411 68.534 68.868 0.129 0.000 0.865 176 T HN 0.237 nan 8.240 nan 0.000 0.435 177 F N 1.708 121.683 119.950 0.042 0.000 2.095 177 F HA -0.081 4.451 4.527 0.008 0.000 0.298 177 F C 1.940 177.737 175.800 -0.005 0.000 1.104 177 F CA 1.230 59.243 58.000 0.022 0.000 1.232 177 F CB -0.461 38.549 39.000 0.017 0.000 0.987 177 F HN 0.051 nan 8.300 nan 0.000 0.475 178 L N 0.070 121.324 121.223 0.052 0.000 2.046 178 L HA -0.264 3.976 4.340 -0.167 0.000 0.208 178 L C 2.182 179.001 176.870 -0.085 0.000 1.077 178 L CA 1.453 56.142 54.840 -0.252 0.000 0.747 178 L CB -0.909 40.862 42.059 -0.481 0.000 0.896 178 L HN 0.156 nan 8.230 nan 0.000 0.432 179 N N -0.272 118.523 118.700 0.158 0.000 2.244 179 N HA -0.163 4.477 4.740 -0.167 0.000 0.183 179 N C 1.872 177.561 175.510 0.298 0.000 1.016 179 N CA 0.966 54.209 53.050 0.322 0.000 0.866 179 N CB -0.138 38.499 38.487 0.250 0.000 0.980 179 N HN 0.404 nan 8.380 nan 0.000 0.430 180 Q N -0.036 119.839 119.800 0.125 0.000 2.167 180 Q HA 0.080 4.320 4.340 -0.167 0.000 0.202 180 Q C 0.166 176.141 176.000 -0.043 0.000 0.970 180 Q CA 0.742 56.586 55.803 0.069 0.000 0.855 180 Q CB 0.089 28.823 28.738 -0.006 0.000 0.911 180 Q HN 0.380 nan 8.270 nan 0.000 0.438 181 N N 0.157 118.752 118.700 -0.176 0.000 2.380 181 N HA -0.001 4.638 4.740 -0.167 0.000 0.255 181 N C 0.837 176.224 175.510 -0.204 0.000 1.158 181 N CA -0.088 52.778 53.050 -0.306 0.000 0.878 181 N CB 0.209 38.380 38.487 -0.526 0.000 1.138 181 N HN 0.455 nan 8.380 nan 0.000 0.509 182 W N 1.153 122.457 121.300 0.008 0.000 2.342 182 W HA -0.137 4.426 4.660 -0.161 0.000 0.297 182 W C 1.420 178.026 176.519 0.145 0.000 1.213 182 W CA 0.584 58.044 57.345 0.192 0.000 1.251 182 W CB -0.577 29.050 29.460 0.280 0.000 1.136 182 W HN -0.050 nan 8.180 nan 0.000 0.526 183 K N 1.251 121.071 120.400 -0.966 0.000 2.025 183 K HA -0.232 3.987 4.320 -0.167 0.000 0.207 183 K C 2.479 178.895 176.600 -0.307 0.000 1.049 183 K CA 2.326 58.117 56.287 -0.826 0.000 0.933 183 K CB -0.972 30.802 32.500 -1.210 0.000 0.714 183 K HN 0.305 nan 8.250 nan 0.000 0.438 184 Q N -0.103 119.512 119.800 -0.308 0.000 2.096 184 Q HA -0.138 4.102 4.340 -0.167 0.000 0.204 184 Q C 1.798 177.719 176.000 -0.131 0.000 0.982 184 Q CA 1.934 57.613 55.803 -0.206 0.000 0.850 184 Q CB -0.017 28.595 28.738 -0.210 0.000 0.901 184 Q HN 0.179 nan 8.270 nan 0.000 0.422 185 V N 1.135 121.022 119.914 -0.045 0.000 2.343 185 V HA -0.280 3.740 4.120 -0.167 0.000 0.247 185 V C 2.559 178.766 176.094 0.188 0.000 1.051 185 V CA 1.924 64.283 62.300 0.099 0.000 1.036 185 V CB -0.834 31.052 31.823 0.105 0.000 0.654 185 V HN 0.614 nan 8.190 nan 0.000 0.451 186 S N -0.268 115.584 115.700 0.254 0.000 2.382 186 S HA -0.220 4.150 4.470 -0.167 0.000 0.228 186 S C 1.827 176.584 174.600 0.261 0.000 1.027 186 S CA 1.416 59.806 58.200 0.316 0.000 0.991 186 S CB -0.387 63.063 63.200 0.417 0.000 0.823 186 S HN 0.619 nan 8.310 nan 0.000 0.469 187 E N 1.121 121.366 120.200 0.076 0.000 2.152 187 E HA -0.009 4.240 4.350 -0.167 0.000 0.192 187 E C 2.175 178.693 176.600 -0.136 0.000 0.983 187 E CA 0.743 57.129 56.400 -0.024 0.000 0.818 187 E CB -0.238 29.388 29.700 -0.123 0.000 0.758 187 E HN 0.654 nan 8.360 nan 0.000 0.467 188 E N -0.474 119.528 120.200 -0.330 0.000 2.107 188 E HA -0.069 4.180 4.350 -0.167 0.000 0.191 188 E C 1.155 177.281 176.600 -0.790 0.000 0.982 188 E CA 0.805 56.764 56.400 -0.735 0.000 0.809 188 E CB 0.034 28.910 29.700 -1.373 0.000 0.756 188 E HN 0.260 nan 8.360 nan 0.000 0.459 189 F N -1.337 118.583 119.950 -0.051 0.000 2.746 189 F HA 0.317 4.713 4.527 -0.217 0.000 0.320 189 F C 1.940 177.630 175.800 -0.184 0.000 1.097 189 F CA -0.002 57.858 58.000 -0.232 0.000 1.195 189 F CB -0.046 38.861 39.000 -0.156 0.000 1.056 189 F HN -0.053 nan 8.300 nan 0.000 0.562 190 G N 0.399 109.251 108.800 0.088 0.000 2.422 190 G HA2 -0.228 3.632 3.960 -0.167 0.000 0.218 190 G HA3 -0.228 3.632 3.960 -0.167 0.000 0.218 190 G C 1.770 176.559 174.900 -0.185 0.000 1.140 190 G CA 0.775 45.794 45.100 -0.134 0.000 0.775 190 G HN 0.285 nan 8.290 nan 0.000 0.545 191 K N 1.015 121.453 120.400 0.063 0.000 2.032 191 K HA -0.092 4.127 4.320 -0.167 0.000 0.209 191 K C 0.016 176.597 176.600 -0.033 0.000 1.048 191 K CA 1.526 57.865 56.287 0.087 0.000 0.927 191 K CB -0.505 32.059 32.500 0.108 0.000 0.712 191 K HN 0.257 nan 8.250 nan 0.000 0.441 192 P HA -0.112 nan 4.420 nan 0.000 0.218 192 P C 1.463 178.661 177.300 -0.171 0.000 1.149 192 P CA 1.039 64.105 63.100 -0.058 0.000 0.817 192 P CB 0.004 31.728 31.700 0.040 0.000 0.785 193 V N -0.062 119.796 119.914 -0.094 0.000 2.323 193 V HA -0.215 3.805 4.120 -0.167 0.000 0.244 193 V C 2.721 178.711 176.094 -0.172 0.000 1.041 193 V CA 2.048 64.277 62.300 -0.118 0.000 1.025 193 V CB -1.241 30.626 31.823 0.073 0.000 0.656 193 V HN 0.061 nan 8.190 nan 0.000 0.451 194 M N 1.149 120.643 119.600 -0.176 0.000 2.082 194 M HA -0.209 4.170 4.480 -0.167 0.000 0.258 194 M C 1.966 178.234 176.300 -0.053 0.000 1.069 194 M CA 2.311 57.533 55.300 -0.130 0.000 1.102 194 M CB -0.727 31.785 32.600 -0.146 0.000 1.336 194 M HN 0.363 nan 8.290 nan 0.000 0.404 195 E N -0.070 120.095 120.200 -0.058 0.000 2.106 195 E HA -0.047 4.202 4.350 -0.167 0.000 0.192 195 E C 1.861 178.426 176.600 -0.058 0.000 0.984 195 E CA 1.753 58.149 56.400 -0.007 0.000 0.806 195 E CB -0.565 29.131 29.700 -0.006 0.000 0.750 195 E HN 0.564 nan 8.360 nan 0.000 0.458 196 A N 0.651 123.341 122.820 -0.217 0.000 1.940 196 A HA -0.067 4.153 4.320 -0.167 0.000 0.219 196 A C 2.399 179.936 177.584 -0.079 0.000 1.176 196 A CA 2.147 54.032 52.037 -0.252 0.000 0.631 196 A CB -0.899 17.706 19.000 -0.659 0.000 0.814 196 A HN 0.403 nan 8.150 nan 0.000 0.446 197 A N -0.447 122.340 122.820 -0.055 0.000 1.874 197 A HA 0.337 4.557 4.320 -0.167 0.000 0.214 197 A C 2.505 180.107 177.584 0.031 0.000 1.189 197 A CA 1.630 53.672 52.037 0.007 0.000 0.615 197 A CB -1.037 17.974 19.000 0.018 0.000 0.830 197 A HN 1.011 nan 8.150 nan 0.000 0.443 198 A N 1.184 124.027 122.820 0.037 0.000 1.933 198 A HA -0.188 4.032 4.320 -0.167 0.000 0.218 198 A C 2.117 179.694 177.584 -0.011 0.000 1.175 198 A CA 2.004 54.053 52.037 0.019 0.000 0.628 198 A CB -0.560 18.487 19.000 0.079 0.000 0.814 198 A HN 0.702 nan 8.150 nan 0.000 0.444 199 K N -0.268 120.188 120.400 0.095 0.000 2.097 199 K HA -0.137 4.083 4.320 -0.167 0.000 0.206 199 K C 1.977 178.666 176.600 0.148 0.000 1.049 199 K CA 1.678 58.067 56.287 0.170 0.000 0.933 199 K CB -0.248 32.359 32.500 0.178 0.000 0.717 199 K HN 0.375 nan 8.250 nan 0.000 0.442 200 K N 0.904 121.360 120.400 0.093 0.000 2.076 200 K HA 0.036 4.255 4.320 -0.167 0.000 0.204 200 K C 2.155 178.799 176.600 0.073 0.000 1.051 200 K CA 0.860 57.193 56.287 0.077 0.000 0.949 200 K CB -0.038 32.491 32.500 0.049 0.000 0.726 200 K HN 0.135 nan 8.250 nan 0.000 0.443 201 I N 0.424 121.034 120.570 0.067 0.000 2.179 201 I HA -0.278 3.791 4.170 -0.167 0.000 0.242 201 I C 2.149 178.336 176.117 0.116 0.000 1.088 201 I CA 1.136 62.485 61.300 0.082 0.000 1.357 201 I CB -0.294 37.751 38.000 0.076 0.000 1.051 201 I HN 0.138 nan 8.210 nan 0.000 0.409 202 F N 2.082 121.982 119.950 -0.084 0.000 2.095 202 F HA -0.287 4.140 4.527 -0.167 0.000 0.298 202 F C 2.577 178.429 175.800 0.086 0.000 1.104 202 F CA 2.054 60.012 58.000 -0.070 0.000 1.232 202 F CB -0.308 38.442 39.000 -0.416 0.000 0.987 202 F HN -0.122 nan 8.300 nan 0.000 0.475 203 K N 0.360 120.840 120.400 0.134 0.000 2.044 203 K HA -0.256 3.963 4.320 -0.167 0.000 0.210 203 K C 2.000 178.612 176.600 0.021 0.000 1.049 203 K CA 2.075 58.403 56.287 0.069 0.000 0.927 203 K CB -0.409 32.158 32.500 0.111 0.000 0.713 203 K HN 0.322 nan 8.250 nan 0.000 0.443 204 N N 0.526 119.260 118.700 0.058 0.000 2.142 204 N HA -0.114 4.525 4.740 -0.167 0.000 0.186 204 N C 1.994 177.645 175.510 0.235 0.000 1.023 204 N CA 1.629 54.752 53.050 0.121 0.000 0.852 204 N CB -0.131 38.384 38.487 0.046 0.000 0.998 204 N HN 0.272 nan 8.380 nan 0.000 0.424 205 I N 1.541 122.211 120.570 0.166 0.000 2.226 205 I HA -0.244 3.826 4.170 -0.167 0.000 0.245 205 I C 2.562 178.524 176.117 -0.258 0.000 1.100 205 I CA 1.022 62.320 61.300 -0.003 0.000 1.374 205 I CB -0.233 37.693 38.000 -0.122 0.000 1.057 205 I HN 0.098 nan 8.210 nan 0.000 0.413 206 K N 0.635 120.816 120.400 -0.364 0.000 2.032 206 K HA -0.313 3.907 4.320 -0.167 0.000 0.209 206 K C 2.334 178.825 176.600 -0.183 0.000 1.048 206 K CA 2.057 58.094 56.287 -0.416 0.000 0.927 206 K CB -0.261 31.996 32.500 -0.405 0.000 0.712 206 K HN 0.328 nan 8.250 nan 0.000 0.441 207 H N -0.429 118.569 119.070 -0.120 0.000 2.319 207 H HA -0.177 4.279 4.556 -0.167 0.000 0.299 207 H C 1.802 177.116 175.328 -0.024 0.000 1.092 207 H CA 2.280 58.298 56.048 -0.049 0.000 1.302 207 H CB -0.447 29.321 29.762 0.010 0.000 1.373 207 H HN 0.323 nan 8.280 nan 0.000 0.497 208 F N 0.582 120.438 119.950 -0.157 0.000 2.102 208 F HA -0.138 4.289 4.527 -0.167 0.000 0.298 208 F C 2.026 177.670 175.800 -0.260 0.000 1.105 208 F CA 1.545 59.437 58.000 -0.180 0.000 1.239 208 F CB -0.491 38.533 39.000 0.040 0.000 0.991 208 F HN 0.183 nan 8.300 nan 0.000 0.474 209 L N 0.026 121.070 121.223 -0.299 0.000 2.201 209 L HA -0.124 4.115 4.340 -0.167 0.000 0.212 209 L C 2.628 179.306 176.870 -0.321 0.000 1.105 209 L CA 0.887 55.493 54.840 -0.390 0.000 0.775 209 L CB -1.035 40.762 42.059 -0.436 0.000 0.913 209 L HN 0.281 nan 8.230 nan 0.000 0.440 210 A N 0.667 123.279 122.820 -0.347 0.000 2.119 210 A HA -0.146 4.073 4.320 -0.167 0.000 0.217 210 A C 2.161 179.358 177.584 -0.644 0.000 1.153 210 A CA 1.340 53.134 52.037 -0.405 0.000 0.692 210 A CB -0.251 18.581 19.000 -0.279 0.000 0.799 210 A HN 0.537 nan 8.150 nan 0.000 0.458 211 K N -1.304 118.792 120.400 -0.507 0.000 2.374 211 K HA 0.322 4.542 4.320 -0.167 0.000 0.202 211 K C -0.719 175.740 176.600 -0.235 0.000 1.040 211 K CA 0.102 56.150 56.287 -0.399 0.000 1.085 211 K CB 0.481 32.765 32.500 -0.360 0.000 0.873 211 K HN 0.077 nan 8.250 nan 0.000 0.539 212 V N 3.932 123.680 119.914 -0.277 0.000 2.357 212 V HA 0.312 4.331 4.120 -0.167 0.000 0.284 212 V C -2.518 173.538 176.094 -0.063 0.000 1.018 212 V CA -2.332 59.807 62.300 -0.267 0.000 0.841 212 V CB 1.323 32.762 31.823 -0.641 0.000 0.991 212 V HN 0.099 nan 8.190 nan 0.000 0.437 213 P HA 0.083 nan 4.420 nan 0.000 0.265 213 P C 0.858 178.033 177.300 -0.208 0.000 1.193 213 P CA -0.030 62.886 63.100 -0.306 0.000 0.765 213 P CB 0.710 32.264 31.700 -0.243 0.000 0.823 214 I N 4.088 124.532 120.570 -0.210 0.000 2.361 214 I HA -0.225 3.845 4.170 -0.167 0.000 0.251 214 I C 1.897 177.935 176.117 -0.132 0.000 1.133 214 I CA 1.541 62.761 61.300 -0.134 0.000 1.413 214 I CB -0.869 37.077 38.000 -0.091 0.000 1.073 214 I HN 0.396 nan 8.210 nan 0.000 0.424 215 A N -0.477 122.262 122.820 -0.136 0.000 2.070 215 A HA -0.180 4.040 4.320 -0.167 0.000 0.220 215 A C 2.170 179.696 177.584 -0.096 0.000 1.159 215 A CA 1.582 53.553 52.037 -0.110 0.000 0.656 215 A CB -0.676 18.263 19.000 -0.101 0.000 0.800 215 A HN 0.596 nan 8.150 nan 0.000 0.453 216 E N -0.680 119.459 120.200 -0.102 0.000 2.358 216 E HA 0.001 4.250 4.350 -0.167 0.000 0.195 216 E C 1.421 177.979 176.600 -0.071 0.000 1.010 216 E CA 1.107 57.457 56.400 -0.083 0.000 0.856 216 E CB -0.058 29.589 29.700 -0.088 0.000 0.795 216 E HN 0.939 nan 8.360 nan 0.000 0.504 217 I N -4.411 116.110 120.570 -0.081 0.000 4.338 217 I HA 0.486 4.555 4.170 -0.167 0.000 0.329 217 I C 0.314 176.386 176.117 -0.076 0.000 1.378 217 I CA -0.535 60.727 61.300 -0.062 0.000 1.170 217 I CB 0.994 38.967 38.000 -0.045 0.000 1.206 217 I HN -0.172 nan 8.210 nan 0.000 0.432 218 A N 1.256 124.013 122.820 -0.104 0.000 2.599 218 A HA 0.470 4.689 4.320 -0.167 0.000 0.290 218 A C -1.548 175.961 177.584 -0.126 0.000 1.101 218 A CA -0.664 51.290 52.037 -0.138 0.000 0.674 218 A CB 1.164 20.026 19.000 -0.231 0.000 1.277 218 A HN 0.219 nan 8.150 nan 0.000 0.419 219 N N 1.205 119.826 118.700 -0.131 0.000 2.527 219 N HA 0.451 5.091 4.740 -0.167 0.000 0.236 219 N C 0.420 175.863 175.510 -0.113 0.000 0.999 219 N CA 0.599 53.587 53.050 -0.103 0.000 0.935 219 N CB 0.628 39.065 38.487 -0.083 0.000 1.132 219 N HN 1.683 nan 8.380 nan 0.000 0.511 220 V N 0.000 119.856 119.914 -0.096 0.000 2.409 220 V HA 0.000 4.020 4.120 -0.167 0.000 0.244 220 V CA 0.000 62.252 62.300 -0.081 0.000 1.235 220 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556