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 1g2e_1_A DATA FIRST_RESID 37 DATA SEQUENCE SKTNLIVNYL PQNMTQEEFR SLFGSIGEIE SCKLVRDKIT GQSLGYGFVN DATA SEQUENCE YIDPKDAEKA INTLNGLRLQ TKTIKVSYAR PSSASIRDAN LYVSGLPKTM DATA SEQUENCE TQKELEQLFS QYGRIITSRI LVDQVTGVSR GVGFIRFDKR IEAEEAIKGL DATA SEQUENCE NGQKPSGATE PITVKFA 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.291 174.600 -0.516 0.000 1.055 37 S CA 0.000 57.776 58.200 -0.707 0.000 1.107 37 S CB 0.000 62.895 63.200 -0.509 0.000 0.593 38 K N -0.485 119.755 120.400 -0.267 0.000 2.792 38 K HA 0.258 4.352 4.320 -0.376 0.000 0.250 38 K C 1.047 177.747 176.600 0.167 0.000 1.844 38 K CA 0.844 57.111 56.287 -0.032 0.000 1.005 38 K CB -0.226 32.269 32.500 -0.009 0.000 2.199 38 K HN 0.578 nan 8.250 nan 0.000 0.360 39 T N -1.419 113.246 114.554 0.186 0.000 2.959 39 T HA 0.227 4.351 4.350 -0.376 0.000 0.254 39 T C 0.227 175.103 174.700 0.293 0.000 1.003 39 T CA -0.243 62.006 62.100 0.249 0.000 0.950 39 T CB 0.011 68.989 68.868 0.182 0.000 1.090 39 T HN 0.073 nan 8.240 nan 0.000 0.503 40 N N 1.326 120.179 118.700 0.255 0.000 2.426 40 N HA 0.532 5.046 4.740 -0.376 0.000 0.275 40 N C -0.984 174.708 175.510 0.304 0.000 1.019 40 N CA -0.647 52.543 53.050 0.234 0.000 0.941 40 N CB 0.587 39.166 38.487 0.154 0.000 1.123 40 N HN 0.354 nan 8.380 nan 0.000 0.486 41 L N 2.520 123.898 121.223 0.258 0.000 2.319 41 L HA 0.624 4.738 4.340 -0.376 0.000 0.267 41 L C -0.276 176.715 176.870 0.201 0.000 1.011 41 L CA -1.137 53.817 54.840 0.190 0.000 0.818 41 L CB 1.938 44.060 42.059 0.105 0.000 1.316 41 L HN 0.437 nan 8.230 nan 0.000 0.432 42 I N 1.265 121.883 120.570 0.081 0.000 2.465 42 I HA 0.485 4.429 4.170 -0.376 0.000 0.291 42 I C -1.157 174.872 176.117 -0.147 0.000 1.014 42 I CA -0.656 60.556 61.300 -0.147 0.000 1.093 42 I CB 1.914 39.834 38.000 -0.134 0.000 1.267 42 I HN 0.226 nan 8.210 nan 0.000 0.431 43 V N 7.492 127.287 119.914 -0.198 0.000 2.384 43 V HA 0.497 4.392 4.120 -0.376 0.000 0.287 43 V C -0.141 175.895 176.094 -0.097 0.000 1.020 43 V CA -0.726 61.534 62.300 -0.066 0.000 0.850 43 V CB 1.222 33.059 31.823 0.022 0.000 0.987 43 V HN 0.693 nan 8.190 nan 0.000 0.436 44 N N 2.524 121.174 118.700 -0.084 0.000 2.432 44 N HA 0.523 5.037 4.740 -0.376 0.000 0.292 44 N C -0.551 174.868 175.510 -0.151 0.000 1.193 44 N CA -0.567 52.319 53.050 -0.274 0.000 0.878 44 N CB 1.534 39.694 38.487 -0.544 0.000 1.252 44 N HN 0.730 nan 8.380 nan 0.000 0.520 45 Y N -1.170 119.128 120.300 -0.003 0.000 3.380 45 Y HA -0.205 4.114 4.550 -0.386 0.000 0.211 45 Y C -0.207 175.703 175.900 0.017 0.000 1.394 45 Y CA -0.175 57.925 58.100 -0.001 0.000 1.479 45 Y CB -1.793 36.664 38.460 -0.005 0.000 1.483 45 Y HN 0.347 nan 8.280 nan 0.000 0.566 46 L N 2.066 123.320 121.223 0.052 0.000 2.349 46 L HA 0.358 4.472 4.340 -0.376 0.000 0.275 46 L C -1.746 175.146 176.870 0.035 0.000 1.115 46 L CA -1.886 52.981 54.840 0.045 0.000 0.820 46 L CB 0.693 42.721 42.059 -0.052 0.000 1.135 46 L HN -0.144 nan 8.230 nan 0.000 0.445 47 P HA -0.007 nan 4.420 nan 0.000 0.269 47 P C -0.037 177.267 177.300 0.007 0.000 1.209 47 P CA -0.261 62.859 63.100 0.033 0.000 0.776 47 P CB 0.647 32.371 31.700 0.040 0.000 0.876 48 Q N 3.036 122.837 119.800 0.003 0.000 2.226 48 Q HA -0.192 3.922 4.340 -0.376 0.000 0.204 48 Q C 1.452 177.445 176.000 -0.012 0.000 0.975 48 Q CA 1.832 57.628 55.803 -0.012 0.000 0.866 48 Q CB -0.551 28.183 28.738 -0.007 0.000 0.915 48 Q HN 0.454 nan 8.270 nan 0.000 0.440 49 N N -0.620 118.080 118.700 0.000 0.000 2.457 49 N HA -0.111 4.403 4.740 -0.376 0.000 0.180 49 N C 0.633 176.149 175.510 0.009 0.000 1.050 49 N CA 0.174 53.227 53.050 0.004 0.000 0.906 49 N CB -0.477 38.015 38.487 0.010 0.000 0.968 49 N HN 0.340 nan 8.380 nan 0.000 0.445 50 M N 1.812 121.420 119.600 0.014 0.000 2.238 50 M HA 0.039 4.293 4.480 -0.376 0.000 0.350 50 M C -0.102 176.208 176.300 0.017 0.000 1.321 50 M CA 0.265 55.584 55.300 0.032 0.000 1.097 50 M CB 0.778 33.415 32.600 0.061 0.000 1.713 50 M HN -0.054 nan 8.290 nan 0.000 0.455 51 T N 2.375 116.954 114.554 0.042 0.000 2.918 51 T HA 0.140 4.264 4.350 -0.376 0.000 0.283 51 T C 0.671 175.421 174.700 0.085 0.000 1.001 51 T CA -0.386 61.736 62.100 0.037 0.000 1.041 51 T CB 1.577 70.466 68.868 0.035 0.000 1.028 51 T HN 0.939 nan 8.240 nan 0.000 0.511 52 Q N 0.981 120.820 119.800 0.065 0.000 2.181 52 Q HA -0.154 3.960 4.340 -0.376 0.000 0.205 52 Q C 1.609 177.717 176.000 0.180 0.000 0.980 52 Q CA 2.046 57.931 55.803 0.137 0.000 0.862 52 Q CB 0.075 28.858 28.738 0.074 0.000 0.905 52 Q HN 0.740 nan 8.270 nan 0.000 0.429 53 E N 0.140 120.405 120.200 0.109 0.000 2.107 53 E HA -0.158 3.966 4.350 -0.376 0.000 0.191 53 E C 1.644 178.304 176.600 0.100 0.000 0.982 53 E CA 1.283 57.735 56.400 0.086 0.000 0.809 53 E CB 0.075 29.807 29.700 0.052 0.000 0.756 53 E HN 0.403 nan 8.360 nan 0.000 0.459 54 E N -0.484 119.787 120.200 0.119 0.000 2.107 54 E HA -0.128 3.996 4.350 -0.376 0.000 0.191 54 E C 1.552 178.269 176.600 0.195 0.000 0.982 54 E CA 0.506 56.979 56.400 0.121 0.000 0.809 54 E CB -0.105 29.659 29.700 0.107 0.000 0.756 54 E HN 0.169 nan 8.360 nan 0.000 0.459 55 F N 1.843 121.844 119.950 0.086 0.000 2.075 55 F HA -0.168 4.125 4.527 -0.389 0.000 0.297 55 F C 2.365 178.294 175.800 0.214 0.000 1.113 55 F CA 1.733 59.830 58.000 0.160 0.000 1.218 55 F CB -0.183 38.861 39.000 0.073 0.000 0.984 55 F HN -0.208 nan 8.300 nan 0.000 0.472 56 R N -0.505 120.037 120.500 0.070 0.000 2.096 56 R HA -0.141 3.973 4.340 -0.376 0.000 0.235 56 R C 2.489 178.780 176.300 -0.015 0.000 1.127 56 R CA 1.528 57.599 56.100 -0.048 0.000 0.968 56 R CB -0.659 29.649 30.300 0.013 0.000 0.861 56 R HN 0.349 nan 8.270 nan 0.000 0.440 57 S N 0.375 116.089 115.700 0.023 0.000 2.368 57 S HA -0.103 4.141 4.470 -0.376 0.000 0.224 57 S C 1.806 176.393 174.600 -0.022 0.000 1.029 57 S CA 1.021 59.226 58.200 0.008 0.000 0.988 57 S CB -0.208 63.005 63.200 0.020 0.000 0.838 57 S HN 0.360 nan 8.310 nan 0.000 0.462 58 L N 0.468 121.669 121.223 -0.035 0.000 2.017 58 L HA 0.117 4.232 4.340 -0.376 0.000 0.208 58 L C 1.724 178.408 176.870 -0.310 0.000 1.073 58 L CA 1.994 56.736 54.840 -0.164 0.000 0.745 58 L CB -0.791 41.164 42.059 -0.174 0.000 0.894 58 L HN 0.352 nan 8.230 nan 0.000 0.432 59 F N -0.492 119.368 119.950 -0.149 0.000 2.615 59 F HA 0.148 4.422 4.527 -0.422 0.000 0.297 59 F C 2.346 178.141 175.800 -0.009 0.000 1.124 59 F CA 0.796 58.738 58.000 -0.097 0.000 1.451 59 F CB -0.897 37.928 39.000 -0.292 0.000 1.103 59 F HN 0.167 nan 8.300 nan 0.000 0.569 60 G N -0.655 108.177 108.800 0.054 0.000 2.534 60 G HA2 -0.188 3.546 3.960 -0.376 0.000 0.217 60 G HA3 -0.188 3.546 3.960 -0.376 0.000 0.217 60 G C 1.708 176.642 174.900 0.057 0.000 1.128 60 G CA 0.901 46.031 45.100 0.050 0.000 0.784 60 G HN 0.417 nan 8.290 nan 0.000 0.542 61 S N 0.377 116.085 115.700 0.013 0.000 2.453 61 S HA 0.034 4.278 4.470 -0.376 0.000 0.231 61 S C 2.128 176.732 174.600 0.007 0.000 1.005 61 S CA 0.364 58.560 58.200 -0.007 0.000 0.949 61 S CB -0.119 63.050 63.200 -0.052 0.000 0.774 61 S HN 0.149 nan 8.310 nan 0.000 0.510 62 I N 1.822 122.420 120.570 0.047 0.000 2.277 62 I HA 0.272 4.216 4.170 -0.376 0.000 0.243 62 I C 1.550 177.696 176.117 0.047 0.000 1.094 62 I CA 1.231 62.544 61.300 0.022 0.000 1.393 62 I CB -1.768 36.231 38.000 -0.003 0.000 1.078 62 I HN 0.582 nan 8.210 nan 0.000 0.417 63 G N -0.139 108.769 108.800 0.180 0.000 2.342 63 G HA2 0.253 3.988 3.960 -0.376 0.000 0.297 63 G HA3 0.253 3.988 3.960 -0.376 0.000 0.297 63 G C -1.414 173.632 174.900 0.243 0.000 1.313 63 G CA -0.744 44.455 45.100 0.164 0.000 0.830 63 G HN 0.059 nan 8.290 nan 0.000 0.506 64 E N -0.343 119.964 120.200 0.178 0.000 2.414 64 E HA 0.391 4.516 4.350 -0.376 0.000 0.263 64 E C 0.003 176.683 176.600 0.134 0.000 1.000 64 E CA 0.484 56.959 56.400 0.125 0.000 0.914 64 E CB 1.062 30.812 29.700 0.083 0.000 0.948 64 E HN 0.373 nan 8.360 nan 0.000 0.444 65 I N 2.600 123.167 120.570 -0.006 0.000 2.412 65 I HA 0.091 4.035 4.170 -0.376 0.000 0.296 65 I C 1.126 177.196 176.117 -0.078 0.000 0.987 65 I CA -0.412 60.794 61.300 -0.158 0.000 1.180 65 I CB 1.750 39.605 38.000 -0.240 0.000 1.340 65 I HN 0.639 nan 8.210 nan 0.000 0.455 66 E N 3.940 124.095 120.200 -0.075 0.000 2.190 66 E HA 0.053 4.178 4.350 -0.376 0.000 0.191 66 E C 0.202 176.773 176.600 -0.047 0.000 0.978 66 E CA 0.278 56.657 56.400 -0.034 0.000 0.839 66 E CB 0.327 30.022 29.700 -0.008 0.000 0.787 66 E HN 0.582 nan 8.360 nan 0.000 0.473 67 S N -1.379 114.274 115.700 -0.078 0.000 2.611 67 S HA 0.583 4.827 4.470 -0.376 0.000 0.270 67 S C -0.885 173.667 174.600 -0.080 0.000 1.131 67 S CA -0.723 57.441 58.200 -0.061 0.000 0.826 67 S CB 0.741 63.921 63.200 -0.034 0.000 1.095 67 S HN 0.854 nan 8.310 nan 0.000 0.461 68 C N 0.022 119.303 119.300 -0.031 0.000 3.285 68 C HA 0.919 5.153 4.460 -0.376 0.000 0.325 68 C C -1.489 173.578 174.990 0.128 0.000 1.304 68 C CA -0.611 58.422 59.018 0.025 0.000 1.319 68 C CB 0.908 28.592 27.740 -0.093 0.000 1.640 68 C HN 1.394 nan 8.230 nan 0.000 0.477 69 K N 1.983 122.528 120.400 0.242 0.000 2.651 69 K HA 0.515 4.609 4.320 -0.376 0.000 0.259 69 K C -1.726 174.889 176.600 0.025 0.000 1.017 69 K CA -0.527 55.847 56.287 0.145 0.000 0.897 69 K CB 1.379 33.928 32.500 0.083 0.000 1.262 69 K HN 0.900 nan 8.250 nan 0.000 0.460 70 L N 5.320 126.459 121.223 -0.140 0.000 2.433 70 L HA 0.193 4.307 4.340 -0.376 0.000 0.275 70 L C -0.756 175.907 176.870 -0.345 0.000 1.128 70 L CA 0.148 54.684 54.840 -0.506 0.000 0.875 70 L CB 0.923 42.688 42.059 -0.490 0.000 1.171 70 L HN 0.379 nan 8.230 nan 0.000 0.463 71 V N 7.067 126.697 119.914 -0.474 0.000 2.572 71 V HA 0.291 4.185 4.120 -0.376 0.000 0.291 71 V C 0.645 176.523 176.094 -0.359 0.000 1.039 71 V CA -0.120 61.921 62.300 -0.431 0.000 1.055 71 V CB 0.331 31.705 31.823 -0.749 0.000 0.969 71 V HN 0.763 nan 8.190 nan 0.000 0.482 72 R N 2.274 122.649 120.500 -0.209 0.000 2.807 72 R HA 0.406 4.521 4.340 -0.376 0.000 0.276 72 R C -0.914 175.332 176.300 -0.090 0.000 0.979 72 R CA -1.021 54.994 56.100 -0.143 0.000 0.928 72 R CB 1.756 31.993 30.300 -0.106 0.000 1.191 72 R HN 0.775 nan 8.270 nan 0.000 0.471 73 D N 0.983 121.344 120.400 -0.065 0.000 2.458 73 D HA -0.031 4.383 4.640 -0.376 0.000 0.243 73 D C 0.543 176.824 176.300 -0.032 0.000 1.146 73 D CA 0.436 54.414 54.000 -0.036 0.000 0.877 73 D CB 0.964 41.748 40.800 -0.027 0.000 1.176 73 D HN 0.326 nan 8.370 nan 0.000 0.461 74 K N 2.999 123.386 120.400 -0.022 0.000 2.209 74 K HA -0.081 4.013 4.320 -0.376 0.000 0.204 74 K C 1.199 177.789 176.600 -0.017 0.000 1.048 74 K CA 0.727 57.002 56.287 -0.019 0.000 0.940 74 K CB 0.137 32.629 32.500 -0.013 0.000 0.729 74 K HN 0.555 nan 8.250 nan 0.000 0.451 75 I N -0.125 120.436 120.570 -0.015 0.000 2.685 75 I HA -0.118 3.826 4.170 -0.376 0.000 0.251 75 I C 2.548 178.656 176.117 -0.015 0.000 1.102 75 I CA 1.315 62.607 61.300 -0.013 0.000 1.442 75 I CB -1.414 36.580 38.000 -0.010 0.000 1.194 75 I HN 0.165 nan 8.210 nan 0.000 0.448 76 T N -1.030 113.514 114.554 -0.017 0.000 3.023 76 T HA 0.087 4.211 4.350 -0.376 0.000 0.266 76 T C 1.691 176.377 174.700 -0.023 0.000 1.093 76 T CA 1.044 63.133 62.100 -0.018 0.000 1.129 76 T CB -0.205 68.652 68.868 -0.018 0.000 0.899 76 T HN 0.534 nan 8.240 nan 0.000 0.491 77 G N 1.016 109.799 108.800 -0.028 0.000 2.168 77 G HA2 -0.227 3.507 3.960 -0.376 0.000 0.263 77 G HA3 -0.227 3.507 3.960 -0.376 0.000 0.263 77 G C -0.044 174.830 174.900 -0.043 0.000 0.977 77 G CA 0.200 45.279 45.100 -0.035 0.000 0.659 77 G HN 0.670 nan 8.290 nan 0.000 0.533 78 Q N 0.404 120.178 119.800 -0.043 0.000 2.260 78 Q HA 0.527 4.641 4.340 -0.376 0.000 0.242 78 Q C 0.668 176.625 176.000 -0.073 0.000 0.932 78 Q CA 0.074 55.848 55.803 -0.049 0.000 0.891 78 Q CB 1.445 30.162 28.738 -0.036 0.000 1.222 78 Q HN 0.369 nan 8.270 nan 0.000 0.453 79 S N 1.063 116.711 115.700 -0.087 0.000 2.560 79 S HA 0.074 4.318 4.470 -0.376 0.000 0.284 79 S C 0.848 175.379 174.600 -0.114 0.000 1.327 79 S CA -0.256 57.865 58.200 -0.131 0.000 1.055 79 S CB 0.158 63.276 63.200 -0.136 0.000 0.868 79 S HN 0.552 nan 8.310 nan 0.000 0.506 80 L N 4.278 125.404 121.223 -0.162 0.000 2.628 80 L HA 0.294 4.408 4.340 -0.376 0.000 0.229 80 L C 1.847 178.721 176.870 0.006 0.000 1.137 80 L CA 0.367 55.164 54.840 -0.072 0.000 0.909 80 L CB -0.586 41.436 42.059 -0.062 0.000 1.137 80 L HN 1.088 nan 8.230 nan 0.000 0.470 81 G N -0.055 108.699 108.800 -0.076 0.000 2.175 81 G HA2 -0.324 3.410 3.960 -0.376 0.000 0.244 81 G HA3 -0.324 3.410 3.960 -0.376 0.000 0.244 81 G C 0.008 174.888 174.900 -0.033 0.000 0.982 81 G CA 0.326 45.403 45.100 -0.038 0.000 0.641 81 G HN 0.418 nan 8.290 nan 0.000 0.527 82 Y N -1.881 118.237 120.300 -0.304 0.000 2.655 82 Y HA 0.809 5.127 4.550 -0.387 0.000 0.336 82 Y C 0.263 175.867 175.900 -0.493 0.000 1.154 82 Y CA -1.105 56.757 58.100 -0.398 0.000 1.055 82 Y CB 0.946 39.155 38.460 -0.418 0.000 1.295 82 Y HN 1.047 nan 8.280 nan 0.000 0.465 83 G N 0.086 108.544 108.800 -0.570 0.000 2.606 83 G HA2 0.613 4.347 3.960 -0.376 0.000 0.300 83 G HA3 0.613 4.347 3.960 -0.376 0.000 0.300 83 G C -2.495 172.111 174.900 -0.490 0.000 1.360 83 G CA -1.078 43.634 45.100 -0.646 0.000 0.783 83 G HN 0.538 nan 8.290 nan 0.000 0.484 84 F N -0.971 119.016 119.950 0.061 0.000 2.577 84 F HA 0.738 5.033 4.527 -0.386 0.000 0.318 84 F C -0.081 175.735 175.800 0.027 0.000 1.065 84 F CA -0.904 57.135 58.000 0.064 0.000 0.929 84 F CB 2.903 41.922 39.000 0.031 0.000 1.237 84 F HN 0.279 nan 8.300 nan 0.000 0.468 85 V N 1.782 121.744 119.914 0.079 0.000 2.612 85 V HA 0.349 4.244 4.120 -0.376 0.000 0.301 85 V C -1.283 174.742 176.094 -0.114 0.000 1.059 85 V CA -0.846 61.345 62.300 -0.182 0.000 0.886 85 V CB 1.836 33.357 31.823 -0.504 0.000 1.007 85 V HN 0.692 nan 8.190 nan 0.000 0.426 86 N N 3.262 121.874 118.700 -0.146 0.000 2.511 86 N HA 0.484 4.998 4.740 -0.376 0.000 0.249 86 N C -1.042 174.389 175.510 -0.131 0.000 0.971 86 N CA -0.306 52.714 53.050 -0.049 0.000 0.938 86 N CB 0.649 39.132 38.487 -0.005 0.000 1.131 86 N HN 0.520 nan 8.380 nan 0.000 0.505 87 Y N 2.914 123.245 120.300 0.052 0.000 2.300 87 Y HA 0.168 4.472 4.550 -0.410 0.000 0.328 87 Y C 1.721 177.646 175.900 0.042 0.000 1.270 87 Y CA -0.622 57.506 58.100 0.047 0.000 1.352 87 Y CB 0.725 39.220 38.460 0.059 0.000 1.286 87 Y HN 0.410 nan 8.280 nan 0.000 0.536 88 I N 0.237 120.927 120.570 0.200 0.000 2.163 88 I HA -0.169 3.775 4.170 -0.376 0.000 0.240 88 I C 0.646 176.837 176.117 0.124 0.000 1.081 88 I CA 1.439 62.812 61.300 0.121 0.000 1.353 88 I CB -0.602 37.452 38.000 0.091 0.000 1.054 88 I HN 0.611 nan 8.210 nan 0.000 0.407 89 D N 2.109 122.593 120.400 0.140 0.000 2.317 89 D HA 0.137 4.551 4.640 -0.376 0.000 0.234 89 D C -1.612 174.742 176.300 0.089 0.000 1.112 89 D CA -2.512 51.543 54.000 0.092 0.000 0.840 89 D CB 1.839 42.675 40.800 0.060 0.000 1.078 89 D HN -0.046 nan 8.370 nan 0.000 0.486 90 P HA -0.186 nan 4.420 nan 0.000 0.217 90 P C 0.976 178.308 177.300 0.054 0.000 1.148 90 P CA 1.017 64.171 63.100 0.091 0.000 0.828 90 P CB 0.476 32.220 31.700 0.072 0.000 0.783 91 K N -0.610 119.802 120.400 0.020 0.000 2.209 91 K HA -0.121 3.973 4.320 -0.376 0.000 0.204 91 K C 1.606 178.161 176.600 -0.075 0.000 1.048 91 K CA 1.221 57.503 56.287 -0.008 0.000 0.940 91 K CB -0.229 32.268 32.500 -0.006 0.000 0.729 91 K HN 0.076 nan 8.250 nan 0.000 0.451 92 D N 0.143 120.460 120.400 -0.138 0.000 2.194 92 D HA -0.045 4.369 4.640 -0.376 0.000 0.204 92 D C 1.698 177.618 176.300 -0.634 0.000 0.964 92 D CA 0.813 54.598 54.000 -0.359 0.000 0.846 92 D CB 0.014 40.600 40.800 -0.356 0.000 0.962 92 D HN 0.155 nan 8.370 nan 0.000 0.490 93 A N 0.869 123.444 122.820 -0.408 0.000 1.930 93 A HA -0.195 3.899 4.320 -0.376 0.000 0.217 93 A C 2.089 179.589 177.584 -0.141 0.000 1.175 93 A CA 1.590 53.495 52.037 -0.220 0.000 0.627 93 A CB -0.471 18.637 19.000 0.179 0.000 0.815 93 A HN 0.246 nan 8.150 nan 0.000 0.443 94 E N -0.161 120.010 120.200 -0.048 0.000 2.047 94 E HA -0.211 3.913 4.350 -0.376 0.000 0.191 94 E C 2.098 178.652 176.600 -0.077 0.000 0.987 94 E CA 1.328 57.722 56.400 -0.010 0.000 0.799 94 E CB -0.145 29.589 29.700 0.057 0.000 0.752 94 E HN 0.561 nan 8.360 nan 0.000 0.449 95 K N 0.042 120.372 120.400 -0.117 0.000 2.097 95 K HA -0.138 3.956 4.320 -0.376 0.000 0.206 95 K C 2.029 178.557 176.600 -0.120 0.000 1.049 95 K CA 0.998 57.217 56.287 -0.112 0.000 0.933 95 K CB -0.136 32.287 32.500 -0.127 0.000 0.717 95 K HN 0.165 nan 8.250 nan 0.000 0.442 96 A N 1.524 124.242 122.820 -0.170 0.000 1.902 96 A HA -0.154 3.940 4.320 -0.376 0.000 0.217 96 A C 2.076 179.659 177.584 -0.002 0.000 1.181 96 A CA 1.394 53.397 52.037 -0.057 0.000 0.623 96 A CB -0.508 18.524 19.000 0.053 0.000 0.818 96 A HN 0.302 nan 8.150 nan 0.000 0.443 97 I N -0.183 120.355 120.570 -0.054 0.000 2.179 97 I HA -0.290 3.654 4.170 -0.376 0.000 0.242 97 I C 2.224 178.318 176.117 -0.037 0.000 1.088 97 I CA 1.742 63.006 61.300 -0.060 0.000 1.357 97 I CB -0.677 37.221 38.000 -0.169 0.000 1.051 97 I HN 0.454 nan 8.210 nan 0.000 0.409 98 N N -0.088 118.585 118.700 -0.045 0.000 2.166 98 N HA -0.175 4.339 4.740 -0.376 0.000 0.186 98 N C 1.681 177.173 175.510 -0.030 0.000 1.019 98 N CA 1.905 54.937 53.050 -0.030 0.000 0.856 98 N CB -0.026 38.444 38.487 -0.029 0.000 0.993 98 N HN 0.500 nan 8.380 nan 0.000 0.426 99 T N -2.095 112.433 114.554 -0.043 0.000 3.023 99 T HA 0.190 4.314 4.350 -0.376 0.000 0.249 99 T C 1.640 176.306 174.700 -0.056 0.000 1.050 99 T CA 0.089 62.160 62.100 -0.050 0.000 1.088 99 T CB -0.035 68.794 68.868 -0.065 0.000 0.946 99 T HN 0.039 nan 8.240 nan 0.000 0.480 100 L N 0.632 121.821 121.223 -0.055 0.000 2.513 100 L HA 0.381 4.495 4.340 -0.376 0.000 0.222 100 L C 0.859 177.737 176.870 0.014 0.000 1.096 100 L CA -0.350 54.451 54.840 -0.064 0.000 0.857 100 L CB -0.256 41.702 42.059 -0.168 0.000 1.026 100 L HN 0.204 nan 8.230 nan 0.000 0.469 101 N N 0.593 119.313 118.700 0.034 0.000 2.483 101 N HA 0.226 4.740 4.740 -0.376 0.000 0.264 101 N C 1.047 176.576 175.510 0.031 0.000 1.197 101 N CA 1.323 54.404 53.050 0.052 0.000 0.927 101 N CB 0.867 39.375 38.487 0.035 0.000 1.065 101 N HN 0.256 nan 8.380 nan 0.000 0.461 102 G N 1.892 110.718 108.800 0.042 0.000 2.199 102 G HA2 -0.278 3.456 3.960 -0.376 0.000 0.254 102 G HA3 -0.278 3.456 3.960 -0.376 0.000 0.254 102 G C -0.005 174.904 174.900 0.015 0.000 0.982 102 G CA 0.232 45.344 45.100 0.020 0.000 0.632 102 G HN 0.667 nan 8.290 nan 0.000 0.529 103 L N 1.814 123.050 121.223 0.021 0.000 2.499 103 L HA 0.490 4.604 4.340 -0.376 0.000 0.273 103 L C 0.921 177.804 176.870 0.022 0.000 1.195 103 L CA 0.107 54.953 54.840 0.009 0.000 0.882 103 L CB 0.274 42.329 42.059 -0.006 0.000 1.133 103 L HN 0.271 nan 8.230 nan 0.000 0.483 104 R N 6.525 127.032 120.500 0.011 0.000 2.202 104 R HA 0.494 4.608 4.340 -0.376 0.000 0.334 104 R C -1.208 175.103 176.300 0.019 0.000 1.036 104 R CA -0.439 55.669 56.100 0.015 0.000 0.878 104 R CB 0.522 30.823 30.300 0.003 0.000 1.067 104 R HN 0.600 nan 8.270 nan 0.000 0.457 105 L N 4.232 125.475 121.223 0.033 0.000 2.349 105 L HA 0.270 4.384 4.340 -0.376 0.000 0.278 105 L C 0.169 177.059 176.870 0.032 0.000 0.996 105 L CA -0.732 54.129 54.840 0.035 0.000 0.825 105 L CB 1.662 43.754 42.059 0.055 0.000 1.243 105 L HN 0.673 nan 8.230 nan 0.000 0.412 106 Q N 0.677 120.491 119.800 0.023 0.000 1.918 106 Q HA -0.313 3.801 4.340 -0.376 0.000 0.390 106 Q C 1.384 177.393 176.000 0.016 0.000 0.761 106 Q CA 2.623 58.438 55.803 0.019 0.000 0.885 106 Q CB -1.100 27.651 28.738 0.022 0.000 3.219 106 Q HN 0.930 nan 8.270 nan 0.000 0.778 107 T N -1.959 112.606 114.554 0.017 0.000 3.129 107 T HA 0.212 4.336 4.350 -0.376 0.000 0.251 107 T C 0.212 174.920 174.700 0.013 0.000 1.117 107 T CA 0.292 62.399 62.100 0.012 0.000 1.034 107 T CB 0.252 69.126 68.868 0.010 0.000 0.968 107 T HN 0.072 nan 8.240 nan 0.000 0.526 108 K N 1.879 122.296 120.400 0.029 0.000 2.095 108 K HA 0.534 4.628 4.320 -0.376 0.000 0.252 108 K C -0.558 176.061 176.600 0.032 0.000 0.977 108 K CA -0.448 55.864 56.287 0.042 0.000 0.900 108 K CB 1.437 33.991 32.500 0.091 0.000 1.060 108 K HN -0.017 nan 8.250 nan 0.000 0.449 109 T N 2.288 116.852 114.554 0.018 0.000 2.912 109 T HA 0.335 4.459 4.350 -0.376 0.000 0.326 109 T C 0.510 175.251 174.700 0.068 0.000 1.080 109 T CA -0.686 61.420 62.100 0.011 0.000 1.000 109 T CB -0.116 68.724 68.868 -0.046 0.000 1.008 109 T HN 0.528 nan 8.240 nan 0.000 0.473 110 I N 0.348 120.991 120.570 0.122 0.000 2.938 110 I HA 0.485 4.429 4.170 -0.376 0.000 0.285 110 I C 0.051 176.282 176.117 0.191 0.000 1.182 110 I CA -0.487 60.933 61.300 0.200 0.000 1.388 110 I CB 0.715 38.839 38.000 0.208 0.000 1.390 110 I HN 0.350 nan 8.210 nan 0.000 0.600 111 K N 4.695 125.242 120.400 0.245 0.000 2.345 111 K HA 0.655 4.750 4.320 -0.376 0.000 0.255 111 K C -1.826 174.860 176.600 0.145 0.000 0.934 111 K CA -0.727 55.674 56.287 0.189 0.000 0.801 111 K CB 2.056 34.712 32.500 0.259 0.000 1.137 111 K HN 0.643 nan 8.250 nan 0.000 0.424 112 V N 3.458 123.440 119.914 0.114 0.000 2.444 112 V HA 0.492 4.386 4.120 -0.376 0.000 0.294 112 V C -0.665 175.430 176.094 0.002 0.000 1.022 112 V CA -0.529 61.829 62.300 0.096 0.000 0.850 112 V CB 1.186 33.119 31.823 0.183 0.000 0.992 112 V HN 1.008 nan 8.190 nan 0.000 0.426 113 S N 3.441 119.119 115.700 -0.036 0.000 2.688 113 S HA 0.727 4.971 4.470 -0.376 0.000 0.275 113 S C -1.337 173.202 174.600 -0.102 0.000 1.175 113 S CA -0.910 57.230 58.200 -0.101 0.000 0.818 113 S CB 1.140 64.342 63.200 0.003 0.000 1.157 113 S HN 0.315 nan 8.310 nan 0.000 0.482 114 Y N 1.260 121.613 120.300 0.089 0.000 2.359 114 Y HA 0.540 5.164 4.550 0.124 0.000 0.330 114 Y C 0.999 176.969 175.900 0.116 0.000 1.143 114 Y CA 0.149 58.310 58.100 0.101 0.000 1.318 114 Y CB 0.423 38.932 38.460 0.083 0.000 1.234 114 Y HN 0.921 nan 8.280 nan 0.000 0.522 115 A N 5.587 128.602 122.820 0.326 0.000 2.354 115 A HA 0.431 4.525 4.320 -0.376 0.000 0.281 115 A C 0.270 177.987 177.584 0.222 0.000 1.174 115 A CA -0.725 51.493 52.037 0.302 0.000 0.828 115 A CB 0.013 19.253 19.000 0.400 0.000 1.099 115 A HN 0.885 nan 8.150 nan 0.000 0.516 116 R N 2.185 122.794 120.500 0.181 0.000 2.679 116 R HA 0.327 4.441 4.340 -0.376 0.000 0.269 116 R C -2.345 174.012 176.300 0.094 0.000 1.076 116 R CA -1.284 54.890 56.100 0.123 0.000 1.160 116 R CB -0.155 30.210 30.300 0.108 0.000 1.054 116 R HN 0.471 nan 8.270 nan 0.000 0.507 117 P HA -0.078 nan 4.420 nan 0.000 0.262 117 P C -0.608 176.708 177.300 0.027 0.000 1.182 117 P CA 0.384 63.502 63.100 0.031 0.000 0.761 117 P CB 0.631 32.345 31.700 0.023 0.000 0.795 118 S N 2.586 118.284 115.700 -0.003 0.000 2.515 118 S HA 0.317 4.561 4.470 -0.376 0.000 0.285 118 S C 0.032 174.634 174.600 0.004 0.000 1.265 118 S CA 0.308 58.503 58.200 -0.008 0.000 1.079 118 S CB -0.635 62.529 63.200 -0.061 0.000 0.877 118 S HN 0.463 nan 8.310 nan 0.000 0.493 119 S N 3.023 118.734 115.700 0.019 0.000 2.537 119 S HA 0.606 4.850 4.470 -0.376 0.000 0.271 119 S C 0.462 175.074 174.600 0.021 0.000 1.148 119 S CA -0.087 58.123 58.200 0.017 0.000 0.868 119 S CB 1.024 64.237 63.200 0.023 0.000 1.115 119 S HN 0.970 nan 8.310 nan 0.000 0.461 120 A N 2.214 125.042 122.820 0.013 0.000 2.121 120 A HA 0.062 4.156 4.320 -0.376 0.000 0.218 120 A C 2.041 179.634 177.584 0.014 0.000 1.154 120 A CA 1.756 53.799 52.037 0.010 0.000 0.679 120 A CB -0.911 18.090 19.000 0.002 0.000 0.795 120 A HN 1.434 nan 8.150 nan 0.000 0.458 121 S N 0.426 116.140 115.700 0.022 0.000 2.481 121 S HA -0.077 4.167 4.470 -0.376 0.000 0.231 121 S C 1.595 176.223 174.600 0.048 0.000 0.996 121 S CA 1.015 59.233 58.200 0.031 0.000 0.942 121 S CB -0.735 62.485 63.200 0.033 0.000 0.768 121 S HN 0.872 nan 8.310 nan 0.000 0.520 122 I N -2.066 118.535 120.570 0.051 0.000 3.883 122 I HA 0.358 4.302 4.170 -0.376 0.000 0.326 122 I C 0.672 176.825 176.117 0.060 0.000 1.283 122 I CA -0.660 60.681 61.300 0.068 0.000 1.161 122 I CB -0.016 38.027 38.000 0.071 0.000 1.012 122 I HN -0.036 nan 8.210 nan 0.000 0.421 123 R N 2.076 122.598 120.500 0.038 0.000 2.531 123 R HA 0.140 4.254 4.340 -0.376 0.000 0.273 123 R C -0.286 176.021 176.300 0.011 0.000 1.070 123 R CA -0.290 55.822 56.100 0.020 0.000 1.112 123 R CB 0.293 30.596 30.300 0.005 0.000 1.049 123 R HN 0.199 nan 8.270 nan 0.000 0.508 124 D N 0.476 120.877 120.400 0.002 0.000 2.689 124 D HA -0.186 4.228 4.640 -0.376 0.000 0.237 124 D C -0.393 175.951 176.300 0.074 0.000 1.148 124 D CA 1.402 55.387 54.000 -0.025 0.000 0.656 124 D CB -0.884 39.816 40.800 -0.167 0.000 1.050 124 D HN 0.682 nan 8.370 nan 0.000 0.426 125 A N 0.141 123.067 122.820 0.177 0.000 2.594 125 A HA 0.243 4.337 4.320 -0.376 0.000 0.287 125 A C 0.528 178.322 177.584 0.350 0.000 1.227 125 A CA -0.412 51.810 52.037 0.308 0.000 0.952 125 A CB 0.327 19.482 19.000 0.257 0.000 1.161 125 A HN 0.159 nan 8.150 nan 0.000 0.524 126 N N 0.539 119.430 118.700 0.318 0.000 2.419 126 N HA 0.592 5.106 4.740 -0.376 0.000 0.277 126 N C -0.849 174.869 175.510 0.346 0.000 1.006 126 N CA -0.068 53.151 53.050 0.282 0.000 0.923 126 N CB 0.564 39.175 38.487 0.208 0.000 1.140 126 N HN 0.270 nan 8.380 nan 0.000 0.488 127 L N 2.474 123.848 121.223 0.251 0.000 2.334 127 L HA 0.453 4.567 4.340 -0.376 0.000 0.273 127 L C -0.933 175.987 176.870 0.084 0.000 1.013 127 L CA -1.235 53.693 54.840 0.146 0.000 0.816 127 L CB 1.361 43.445 42.059 0.041 0.000 1.278 127 L HN 0.537 nan 8.230 nan 0.000 0.431 128 Y N 2.217 122.449 120.300 -0.113 0.000 2.331 128 Y HA 0.634 4.958 4.550 -0.377 0.000 0.338 128 Y C -0.954 174.772 175.900 -0.290 0.000 0.992 128 Y CA -0.749 57.120 58.100 -0.385 0.000 1.121 128 Y CB 1.421 39.708 38.460 -0.288 0.000 1.184 128 Y HN 0.209 nan 8.280 nan 0.000 0.469 129 V N 5.982 125.269 119.914 -1.046 0.000 2.604 129 V HA 0.691 4.586 4.120 -0.376 0.000 0.305 129 V C -0.648 174.945 176.094 -0.836 0.000 1.043 129 V CA -0.502 61.376 62.300 -0.704 0.000 0.888 129 V CB 1.548 33.139 31.823 -0.388 0.000 0.995 129 V HN 0.880 nan 8.190 nan 0.000 0.429 130 S N 1.576 116.980 115.700 -0.492 0.000 2.627 130 S HA 0.843 5.087 4.470 -0.376 0.000 0.283 130 S C 0.569 175.087 174.600 -0.136 0.000 1.127 130 S CA -0.021 57.993 58.200 -0.310 0.000 0.863 130 S CB 1.849 64.937 63.200 -0.186 0.000 1.121 130 S HN 2.289 nan 8.310 nan 0.000 0.479 131 G N 0.037 108.787 108.800 -0.083 0.000 2.159 131 G HA2 -0.207 3.527 3.960 -0.376 0.000 0.256 131 G HA3 -0.207 3.527 3.960 -0.376 0.000 0.256 131 G C -0.063 174.815 174.900 -0.036 0.000 0.977 131 G CA 0.233 45.307 45.100 -0.043 0.000 0.652 131 G HN 0.854 nan 8.290 nan 0.000 0.531 132 L N 1.863 123.057 121.223 -0.048 0.000 2.483 132 L HA 0.316 4.430 4.340 -0.376 0.000 0.275 132 L C -1.159 175.701 176.870 -0.016 0.000 1.220 132 L CA -1.577 53.248 54.840 -0.024 0.000 0.833 132 L CB 0.119 42.160 42.059 -0.030 0.000 1.102 132 L HN 0.010 nan 8.230 nan 0.000 0.490 133 P HA 0.073 nan 4.420 nan 0.000 0.276 133 P C -0.474 176.823 177.300 -0.005 0.000 1.235 133 P CA -0.290 62.808 63.100 -0.004 0.000 0.772 133 P CB 0.628 32.328 31.700 -0.000 0.000 0.871 134 K N 1.146 121.543 120.400 -0.006 0.000 2.519 134 K HA -0.050 4.045 4.320 -0.376 0.000 0.196 134 K C 1.299 177.897 176.600 -0.003 0.000 1.041 134 K CA 1.374 57.657 56.287 -0.006 0.000 0.954 134 K CB -0.546 31.952 32.500 -0.004 0.000 0.774 134 K HN 0.572 nan 8.250 nan 0.000 0.480 135 T N -0.849 113.705 114.554 -0.001 0.000 3.081 135 T HA 0.051 4.175 4.350 -0.376 0.000 0.255 135 T C 0.890 175.591 174.700 0.002 0.000 1.113 135 T CA -0.096 62.005 62.100 0.000 0.000 1.082 135 T CB 0.004 68.873 68.868 0.001 0.000 0.939 135 T HN 0.102 nan 8.240 nan 0.000 0.506 136 M N 4.160 123.761 119.600 0.003 0.000 2.219 136 M HA 0.214 4.469 4.480 -0.376 0.000 0.353 136 M C 0.278 176.581 176.300 0.005 0.000 1.304 136 M CA -0.122 55.183 55.300 0.008 0.000 1.115 136 M CB 0.685 33.293 32.600 0.014 0.000 1.664 136 M HN 0.336 nan 8.290 nan 0.000 0.459 137 T N 0.955 115.514 114.554 0.007 0.000 2.881 137 T HA 0.175 4.300 4.350 -0.376 0.000 0.278 137 T C 0.631 175.334 174.700 0.005 0.000 0.982 137 T CA -0.664 61.438 62.100 0.003 0.000 0.989 137 T CB 1.394 70.264 68.868 0.004 0.000 1.058 137 T HN 0.859 nan 8.240 nan 0.000 0.529 138 Q N 0.234 120.032 119.800 -0.003 0.000 2.167 138 Q HA -0.152 3.963 4.340 -0.376 0.000 0.202 138 Q C 2.170 178.172 176.000 0.003 0.000 0.970 138 Q CA 1.448 57.246 55.803 -0.008 0.000 0.855 138 Q CB -0.161 28.567 28.738 -0.018 0.000 0.911 138 Q HN 0.823 nan 8.270 nan 0.000 0.438 139 K N 0.333 120.737 120.400 0.007 0.000 2.097 139 K HA -0.188 3.907 4.320 -0.376 0.000 0.206 139 K C 1.561 178.178 176.600 0.028 0.000 1.049 139 K CA 1.738 58.034 56.287 0.014 0.000 0.933 139 K CB 0.049 32.555 32.500 0.010 0.000 0.717 139 K HN 0.307 nan 8.250 nan 0.000 0.442 140 E N 0.459 120.677 120.200 0.030 0.000 2.152 140 E HA -0.159 3.965 4.350 -0.376 0.000 0.192 140 E C 1.990 178.636 176.600 0.076 0.000 0.983 140 E CA 0.668 57.093 56.400 0.042 0.000 0.818 140 E CB -0.043 29.676 29.700 0.032 0.000 0.758 140 E HN 0.208 nan 8.360 nan 0.000 0.467 141 L N 1.673 122.945 121.223 0.081 0.000 2.056 141 L HA -0.147 3.967 4.340 -0.376 0.000 0.207 141 L C 1.916 178.917 176.870 0.218 0.000 1.078 141 L CA 1.802 56.732 54.840 0.150 0.000 0.749 141 L CB -0.101 41.989 42.059 0.053 0.000 0.901 141 L HN -0.002 nan 8.230 nan 0.000 0.433 142 E N -0.987 119.274 120.200 0.103 0.000 2.106 142 E HA -0.237 3.888 4.350 -0.376 0.000 0.192 142 E C 2.149 178.827 176.600 0.130 0.000 0.984 142 E CA 1.123 57.578 56.400 0.091 0.000 0.806 142 E CB -0.093 29.620 29.700 0.022 0.000 0.750 142 E HN 0.644 nan 8.360 nan 0.000 0.458 143 Q N 0.327 120.186 119.800 0.099 0.000 2.167 143 Q HA -0.158 3.956 4.340 -0.376 0.000 0.202 143 Q C 2.193 178.247 176.000 0.089 0.000 0.970 143 Q CA 0.736 56.585 55.803 0.077 0.000 0.855 143 Q CB 0.007 28.774 28.738 0.048 0.000 0.911 143 Q HN 0.158 nan 8.270 nan 0.000 0.438 144 L N -0.628 120.669 121.223 0.123 0.000 1.988 144 L HA -0.096 4.019 4.340 -0.376 0.000 0.207 144 L C 1.682 178.602 176.870 0.083 0.000 1.071 144 L CA 1.777 56.661 54.840 0.074 0.000 0.744 144 L CB -0.464 41.641 42.059 0.076 0.000 0.893 144 L HN 0.113 nan 8.230 nan 0.000 0.433 145 F N -0.219 119.833 119.950 0.171 0.000 2.325 145 F HA -0.108 4.193 4.527 -0.375 0.000 0.299 145 F C 2.700 178.744 175.800 0.406 0.000 1.090 145 F CA 1.056 59.254 58.000 0.329 0.000 1.392 145 F CB -0.649 38.442 39.000 0.152 0.000 1.053 145 F HN 0.293 nan 8.300 nan 0.000 0.521 146 S N -0.145 115.761 115.700 0.342 0.000 2.469 146 S HA -0.239 4.006 4.470 -0.376 0.000 0.238 146 S C 1.619 176.332 174.600 0.188 0.000 0.998 146 S CA 0.914 59.271 58.200 0.262 0.000 0.957 146 S CB -0.677 62.604 63.200 0.136 0.000 0.764 146 S HN 0.526 nan 8.310 nan 0.000 0.514 147 Q N -0.228 119.607 119.800 0.057 0.000 2.291 147 Q HA -0.072 4.042 4.340 -0.376 0.000 0.206 147 Q C 0.864 176.665 176.000 -0.331 0.000 0.976 147 Q CA 1.500 57.176 55.803 -0.212 0.000 0.875 147 Q CB -0.462 27.992 28.738 -0.473 0.000 0.927 147 Q HN 0.838 nan 8.270 nan 0.000 0.450 148 Y N -0.772 119.610 120.300 0.137 0.000 2.458 148 Y HA 0.362 4.685 4.550 -0.378 0.000 0.256 148 Y C 1.053 176.981 175.900 0.046 0.000 1.159 148 Y CA 0.123 58.244 58.100 0.036 0.000 1.261 148 Y CB 1.139 39.542 38.460 -0.094 0.000 1.119 148 Y HN 0.096 nan 8.280 nan 0.000 0.524 149 G N 0.080 109.108 108.800 0.379 0.000 2.343 149 G HA2 0.105 3.839 3.960 -0.376 0.000 0.289 149 G HA3 0.105 3.839 3.960 -0.376 0.000 0.289 149 G C -1.740 173.425 174.900 0.443 0.000 1.295 149 G CA -1.345 43.977 45.100 0.371 0.000 0.869 149 G HN -0.036 nan 8.290 nan 0.000 0.522 150 R N 0.063 120.779 120.500 0.359 0.000 2.265 150 R HA 0.562 4.676 4.340 -0.376 0.000 0.314 150 R C -0.119 176.293 176.300 0.187 0.000 1.053 150 R CA -0.525 55.711 56.100 0.227 0.000 0.931 150 R CB 0.240 30.636 30.300 0.161 0.000 1.024 150 R HN 0.399 nan 8.270 nan 0.000 0.457 151 I N 6.350 126.934 120.570 0.023 0.000 2.371 151 I HA 0.017 3.961 4.170 -0.376 0.000 0.290 151 I C 1.087 177.173 176.117 -0.052 0.000 1.028 151 I CA -0.455 60.751 61.300 -0.156 0.000 1.345 151 I CB 1.376 39.248 38.000 -0.213 0.000 1.407 151 I HN 0.685 nan 8.210 nan 0.000 0.501 152 I N 3.437 123.978 120.570 -0.048 0.000 2.585 152 I HA 0.048 3.992 4.170 -0.376 0.000 0.254 152 I C 1.046 177.157 176.117 -0.010 0.000 1.129 152 I CA 1.225 62.527 61.300 0.003 0.000 1.455 152 I CB -0.280 37.735 38.000 0.026 0.000 1.111 152 I HN 0.527 nan 8.210 nan 0.000 0.433 153 T N 0.441 114.968 114.554 -0.045 0.000 2.942 153 T HA 0.482 4.607 4.350 -0.376 0.000 0.327 153 T C -1.079 173.578 174.700 -0.072 0.000 1.360 153 T CA -0.441 61.644 62.100 -0.025 0.000 1.055 153 T CB 1.552 70.440 68.868 0.033 0.000 1.261 153 T HN 0.241 nan 8.240 nan 0.000 0.485 154 S N 2.569 118.235 115.700 -0.057 0.000 2.546 154 S HA 0.903 5.148 4.470 -0.376 0.000 0.274 154 S C -1.239 173.341 174.600 -0.034 0.000 1.121 154 S CA -0.975 57.178 58.200 -0.078 0.000 0.887 154 S CB 2.333 65.466 63.200 -0.113 0.000 1.094 154 S HN 0.917 nan 8.310 nan 0.000 0.474 155 R N 1.641 122.136 120.500 -0.009 0.000 2.572 155 R HA 0.538 4.652 4.340 -0.376 0.000 0.273 155 R C -2.251 174.070 176.300 0.035 0.000 1.168 155 R CA -0.350 55.762 56.100 0.020 0.000 1.021 155 R CB 0.470 30.800 30.300 0.051 0.000 1.249 155 R HN 0.833 nan 8.270 nan 0.000 0.423 156 I N 5.897 126.470 120.570 0.005 0.000 2.321 156 I HA 0.321 4.265 4.170 -0.376 0.000 0.291 156 I C 0.107 176.237 176.117 0.021 0.000 0.998 156 I CA -0.880 60.416 61.300 -0.006 0.000 1.227 156 I CB 1.276 39.263 38.000 -0.021 0.000 1.368 156 I HN 0.459 nan 8.210 nan 0.000 0.466 157 L N 6.946 128.194 121.223 0.041 0.000 2.416 157 L HA 0.360 4.475 4.340 -0.376 0.000 0.272 157 L C -0.224 176.664 176.870 0.030 0.000 1.161 157 L CA -0.342 54.533 54.840 0.059 0.000 0.845 157 L CB 0.799 42.921 42.059 0.105 0.000 1.119 157 L HN 0.309 nan 8.230 nan 0.000 0.464 158 V N 1.379 121.309 119.914 0.027 0.000 2.769 158 V HA 0.186 4.080 4.120 -0.376 0.000 0.312 158 V C -0.452 175.653 176.094 0.019 0.000 1.061 158 V CA -0.783 61.527 62.300 0.016 0.000 0.931 158 V CB 2.293 34.120 31.823 0.007 0.000 1.010 158 V HN 0.694 nan 8.190 nan 0.000 0.433 159 D N 1.906 122.315 120.400 0.015 0.000 2.343 159 D HA 0.150 4.564 4.640 -0.376 0.000 0.255 159 D C 1.112 177.419 176.300 0.011 0.000 1.187 159 D CA 0.283 54.292 54.000 0.015 0.000 0.875 159 D CB 1.166 41.973 40.800 0.013 0.000 1.136 159 D HN 0.541 nan 8.370 nan 0.000 0.469 160 Q N 2.107 121.914 119.800 0.012 0.000 2.096 160 Q HA -0.155 3.960 4.340 -0.376 0.000 0.204 160 Q C 1.624 177.628 176.000 0.006 0.000 0.982 160 Q CA 1.232 57.039 55.803 0.008 0.000 0.850 160 Q CB 0.094 28.837 28.738 0.009 0.000 0.901 160 Q HN 0.488 nan 8.270 nan 0.000 0.422 161 V N 0.600 120.518 119.914 0.007 0.000 2.251 161 V HA -0.258 3.636 4.120 -0.376 0.000 0.230 161 V C 2.611 178.708 176.094 0.005 0.000 1.032 161 V CA 2.280 64.583 62.300 0.006 0.000 0.997 161 V CB -1.347 30.480 31.823 0.007 0.000 0.643 161 V HN 0.580 nan 8.190 nan 0.000 0.462 162 T N -1.395 113.162 114.554 0.005 0.000 2.833 162 T HA 0.003 4.127 4.350 -0.376 0.000 0.269 162 T C 1.607 176.308 174.700 0.003 0.000 1.054 162 T CA 1.919 64.021 62.100 0.004 0.000 1.135 162 T CB -0.357 68.514 68.868 0.004 0.000 0.869 162 T HN 1.506 nan 8.240 nan 0.000 0.466 163 G N 0.251 109.053 108.800 0.004 0.000 2.176 163 G HA2 -0.213 3.521 3.960 -0.376 0.000 0.253 163 G HA3 -0.213 3.521 3.960 -0.376 0.000 0.253 163 G C 0.091 174.993 174.900 0.002 0.000 0.979 163 G CA 0.002 45.104 45.100 0.003 0.000 0.641 163 G HN 0.817 nan 8.290 nan 0.000 0.530 164 V N 1.280 121.196 119.914 0.003 0.000 2.649 164 V HA 0.601 4.495 4.120 -0.376 0.000 0.292 164 V C 1.431 177.527 176.094 0.003 0.000 1.055 164 V CA 0.284 62.585 62.300 0.002 0.000 1.023 164 V CB 1.582 33.407 31.823 0.003 0.000 0.992 164 V HN 0.693 nan 8.190 nan 0.000 0.480 165 S N 3.392 119.093 115.700 0.001 0.000 2.558 165 S HA 0.077 4.322 4.470 -0.376 0.000 0.288 165 S C 1.039 175.639 174.600 -0.000 0.000 1.318 165 S CA 0.038 58.238 58.200 -0.001 0.000 1.056 165 S CB 0.198 63.395 63.200 -0.005 0.000 0.853 165 S HN 0.688 nan 8.310 nan 0.000 0.505 166 R N 2.617 123.117 120.500 0.001 0.000 2.334 166 R HA 0.241 4.356 4.340 -0.376 0.000 0.216 166 R C 1.514 177.807 176.300 -0.011 0.000 0.905 166 R CA 0.512 56.614 56.100 0.003 0.000 1.064 166 R CB -0.034 30.277 30.300 0.018 0.000 1.046 166 R HN 0.967 nan 8.270 nan 0.000 0.508 167 G N 1.246 110.032 108.800 -0.024 0.000 2.198 167 G HA2 -0.253 3.481 3.960 -0.376 0.000 0.257 167 G HA3 -0.253 3.481 3.960 -0.376 0.000 0.257 167 G C 0.014 174.861 174.900 -0.088 0.000 1.042 167 G CA 0.424 45.498 45.100 -0.043 0.000 0.791 167 G HN 0.286 nan 8.290 nan 0.000 0.502 168 V N -3.779 116.071 119.914 -0.107 0.000 3.114 168 V HA 1.092 4.987 4.120 -0.376 0.000 0.308 168 V C 0.437 176.402 176.094 -0.216 0.000 1.168 168 V CA -0.016 62.151 62.300 -0.222 0.000 1.015 168 V CB 1.870 33.614 31.823 -0.132 0.000 1.050 168 V HN 1.937 nan 8.190 nan 0.000 0.433 169 G N 0.547 109.097 108.800 -0.417 0.000 2.341 169 G HA2 0.636 4.371 3.960 -0.376 0.000 0.299 169 G HA3 0.636 4.371 3.960 -0.376 0.000 0.299 169 G C -2.158 172.413 174.900 -0.549 0.000 1.274 169 G CA -0.631 44.309 45.100 -0.267 0.000 0.853 169 G HN 0.854 nan 8.290 nan 0.000 0.493 170 F N -0.493 119.375 119.950 -0.137 0.000 2.588 170 F HA 0.798 5.100 4.527 -0.375 0.000 0.314 170 F C -0.159 175.508 175.800 -0.221 0.000 1.069 170 F CA -0.977 56.949 58.000 -0.124 0.000 0.931 170 F CB 2.584 41.575 39.000 -0.015 0.000 1.260 170 F HN 0.158 nan 8.300 nan 0.000 0.465 171 I N 2.391 122.917 120.570 -0.073 0.000 2.548 171 I HA 0.332 4.276 4.170 -0.376 0.000 0.287 171 I C -0.863 175.180 176.117 -0.124 0.000 1.103 171 I CA -0.473 60.668 61.300 -0.266 0.000 1.049 171 I CB 2.080 39.680 38.000 -0.666 0.000 1.232 171 I HN 0.614 nan 8.210 nan 0.000 0.429 172 R N 5.592 126.024 120.500 -0.114 0.000 2.343 172 R HA 0.589 4.704 4.340 -0.376 0.000 0.320 172 R C -1.298 174.971 176.300 -0.052 0.000 0.956 172 R CA -0.417 55.688 56.100 0.009 0.000 0.836 172 R CB 1.328 31.650 30.300 0.036 0.000 1.151 172 R HN 0.274 nan 8.270 nan 0.000 0.450 173 F N 1.409 121.411 119.950 0.087 0.000 2.368 173 F HA 0.071 4.373 4.527 -0.375 0.000 0.315 173 F C 1.751 177.604 175.800 0.088 0.000 1.145 173 F CA -0.130 57.929 58.000 0.099 0.000 1.095 173 F CB 0.747 39.822 39.000 0.125 0.000 1.286 173 F HN 0.605 nan 8.300 nan 0.000 0.530 174 D N 0.245 120.836 120.400 0.318 0.000 2.097 174 D HA -0.092 4.322 4.640 -0.376 0.000 0.197 174 D C 0.040 176.449 176.300 0.182 0.000 0.984 174 D CA 1.565 55.684 54.000 0.199 0.000 0.826 174 D CB 0.237 41.142 40.800 0.174 0.000 0.973 174 D HN 0.057 nan 8.370 nan 0.000 0.460 175 K N 0.317 120.837 120.400 0.198 0.000 2.221 175 K HA 0.241 4.335 4.320 -0.376 0.000 0.258 175 K C 0.758 177.438 176.600 0.133 0.000 0.944 175 K CA -0.567 55.801 56.287 0.134 0.000 0.823 175 K CB 1.810 34.366 32.500 0.093 0.000 1.113 175 K HN -0.044 nan 8.250 nan 0.000 0.431 176 R N 2.237 122.807 120.500 0.117 0.000 2.117 176 R HA -0.090 4.024 4.340 -0.376 0.000 0.243 176 R C 1.638 178.012 176.300 0.122 0.000 1.143 176 R CA 1.515 57.699 56.100 0.140 0.000 0.968 176 R CB -0.081 30.262 30.300 0.072 0.000 0.863 176 R HN 0.604 nan 8.270 nan 0.000 0.444 177 I N 0.650 121.259 120.570 0.064 0.000 2.361 177 I HA -0.248 3.696 4.170 -0.376 0.000 0.251 177 I C 1.830 177.923 176.117 -0.041 0.000 1.133 177 I CA 1.446 62.765 61.300 0.031 0.000 1.413 177 I CB -0.223 37.792 38.000 0.025 0.000 1.073 177 I HN 0.339 nan 8.210 nan 0.000 0.424 178 E N 0.835 120.975 120.200 -0.101 0.000 2.107 178 E HA -0.143 3.981 4.350 -0.376 0.000 0.191 178 E C 2.349 178.516 176.600 -0.721 0.000 0.982 178 E CA 1.103 57.299 56.400 -0.339 0.000 0.809 178 E CB -0.119 29.397 29.700 -0.307 0.000 0.756 178 E HN 0.500 nan 8.360 nan 0.000 0.459 179 A N 1.374 123.922 122.820 -0.454 0.000 1.930 179 A HA -0.204 3.890 4.320 -0.376 0.000 0.217 179 A C 1.904 179.326 177.584 -0.270 0.000 1.175 179 A CA 1.240 53.094 52.037 -0.305 0.000 0.627 179 A CB -0.295 18.828 19.000 0.205 0.000 0.815 179 A HN 0.122 nan 8.150 nan 0.000 0.443 180 E N -0.304 119.843 120.200 -0.088 0.000 2.077 180 E HA -0.172 3.952 4.350 -0.376 0.000 0.193 180 E C 1.944 178.446 176.600 -0.163 0.000 0.989 180 E CA 1.155 57.518 56.400 -0.061 0.000 0.800 180 E CB -0.058 29.707 29.700 0.108 0.000 0.746 180 E HN 0.512 nan 8.360 nan 0.000 0.452 181 E N 0.211 120.304 120.200 -0.179 0.000 2.106 181 E HA -0.145 3.980 4.350 -0.376 0.000 0.192 181 E C 1.984 178.307 176.600 -0.461 0.000 0.984 181 E CA 0.945 57.248 56.400 -0.162 0.000 0.806 181 E CB -0.145 29.553 29.700 -0.003 0.000 0.750 181 E HN 0.241 nan 8.360 nan 0.000 0.458 182 A N 1.062 123.494 122.820 -0.646 0.000 1.929 182 A HA -0.084 4.010 4.320 -0.376 0.000 0.216 182 A C 2.300 179.537 177.584 -0.580 0.000 1.176 182 A CA 0.716 52.176 52.037 -0.962 0.000 0.628 182 A CB -0.491 18.311 19.000 -0.330 0.000 0.816 182 A HN 0.136 nan 8.150 nan 0.000 0.444 183 I N -0.317 120.031 120.570 -0.371 0.000 2.179 183 I HA -0.246 3.698 4.170 -0.376 0.000 0.242 183 I C 2.265 178.237 176.117 -0.242 0.000 1.088 183 I CA 1.241 62.374 61.300 -0.278 0.000 1.357 183 I CB -0.200 37.606 38.000 -0.323 0.000 1.051 183 I HN 0.178 nan 8.210 nan 0.000 0.409 184 K N 0.766 121.029 120.400 -0.228 0.000 2.057 184 K HA -0.097 3.997 4.320 -0.376 0.000 0.207 184 K C 1.955 178.463 176.600 -0.153 0.000 1.049 184 K CA 1.657 57.855 56.287 -0.149 0.000 0.931 184 K CB -1.050 31.393 32.500 -0.096 0.000 0.714 184 K HN 0.417 nan 8.250 nan 0.000 0.440 185 G N -0.144 108.502 108.800 -0.257 0.000 2.880 185 G HA2 0.066 3.800 3.960 -0.376 0.000 0.209 185 G HA3 0.066 3.800 3.960 -0.376 0.000 0.209 185 G C 1.356 176.147 174.900 -0.182 0.000 1.157 185 G CA -0.014 44.996 45.100 -0.148 0.000 0.779 185 G HN 0.157 nan 8.290 nan 0.000 0.539 186 L N -0.908 120.130 121.223 -0.309 0.000 2.766 186 L HA 0.262 4.376 4.340 -0.376 0.000 0.241 186 L C 0.592 177.372 176.870 -0.151 0.000 1.080 186 L CA -0.402 54.286 54.840 -0.253 0.000 0.909 186 L CB 0.182 41.970 42.059 -0.451 0.000 1.277 186 L HN 0.015 nan 8.230 nan 0.000 0.510 187 N N 1.108 119.727 118.700 -0.134 0.000 2.447 187 N HA 0.198 4.712 4.740 -0.376 0.000 0.263 187 N C 1.113 176.587 175.510 -0.060 0.000 1.226 187 N CA 1.456 54.457 53.050 -0.081 0.000 0.906 187 N CB 0.870 39.309 38.487 -0.081 0.000 1.060 187 N HN 0.325 nan 8.380 nan 0.000 0.468 188 G N 1.532 110.307 108.800 -0.042 0.000 2.179 188 G HA2 -0.254 3.481 3.960 -0.376 0.000 0.260 188 G HA3 -0.254 3.481 3.960 -0.376 0.000 0.260 188 G C 0.037 174.919 174.900 -0.031 0.000 0.977 188 G CA 0.238 45.320 45.100 -0.031 0.000 0.641 188 G HN 0.633 nan 8.290 nan 0.000 0.533 189 Q N -0.046 119.729 119.800 -0.042 0.000 2.237 189 Q HA 0.608 4.722 4.340 -0.376 0.000 0.219 189 Q C 0.164 176.145 176.000 -0.031 0.000 0.999 189 Q CA -0.113 55.668 55.803 -0.037 0.000 0.959 189 Q CB 0.725 29.434 28.738 -0.048 0.000 1.173 189 Q HN 0.423 nan 8.270 nan 0.000 0.527 190 K N 2.138 122.523 120.400 -0.025 0.000 2.425 190 K HA 0.373 4.468 4.320 -0.376 0.000 0.259 190 K C -2.225 174.363 176.600 -0.020 0.000 0.978 190 K CA -1.577 54.699 56.287 -0.019 0.000 0.883 190 K CB 1.325 33.817 32.500 -0.014 0.000 1.110 190 K HN 0.388 nan 8.250 nan 0.000 0.436 191 P HA -0.005 nan 4.420 nan 0.000 0.270 191 P C 0.294 177.588 177.300 -0.010 0.000 1.223 191 P CA -0.041 63.049 63.100 -0.017 0.000 0.785 191 P CB 0.966 32.662 31.700 -0.006 0.000 0.923 192 S N 2.330 118.024 115.700 -0.009 0.000 2.206 192 S HA -0.288 3.956 4.470 -0.376 0.000 0.454 192 S C 1.716 176.312 174.600 -0.005 0.000 1.033 192 S CA 2.359 60.555 58.200 -0.006 0.000 2.646 192 S CB -1.659 61.539 63.200 -0.003 0.000 1.946 192 S HN 0.884 nan 8.310 nan 0.000 0.522 193 G N 0.764 109.562 108.800 -0.003 0.000 3.393 193 G HA2 0.554 4.288 3.960 -0.376 0.000 0.255 193 G HA3 0.554 4.288 3.960 -0.376 0.000 0.255 193 G C 0.083 174.981 174.900 -0.003 0.000 1.097 193 G CA 0.452 45.551 45.100 -0.003 0.000 0.780 193 G HN 0.825 nan 8.290 nan 0.000 0.540 194 A N 0.233 123.051 122.820 -0.004 0.000 2.448 194 A HA 0.480 4.574 4.320 -0.376 0.000 0.239 194 A C 1.572 179.153 177.584 -0.005 0.000 1.080 194 A CA 0.974 53.008 52.037 -0.004 0.000 0.779 194 A CB 0.395 19.392 19.000 -0.005 0.000 1.026 194 A HN 0.533 nan 8.150 nan 0.000 0.499 195 T N -2.022 112.529 114.554 -0.005 0.000 2.975 195 T HA 0.255 4.380 4.350 -0.376 0.000 0.257 195 T C 0.063 174.760 174.700 -0.005 0.000 1.003 195 T CA 0.079 62.176 62.100 -0.005 0.000 0.932 195 T CB 0.166 69.031 68.868 -0.003 0.000 1.087 195 T HN 0.554 nan 8.240 nan 0.000 0.512 196 E N 2.958 123.154 120.200 -0.006 0.000 2.210 196 E HA 0.460 4.584 4.350 -0.376 0.000 0.266 196 E C -2.838 173.756 176.600 -0.010 0.000 0.883 196 E CA -2.682 53.714 56.400 -0.007 0.000 0.761 196 E CB 2.231 31.928 29.700 -0.006 0.000 1.156 196 E HN 0.233 nan 8.360 nan 0.000 0.412 197 P HA 0.266 nan 4.420 nan 0.000 0.274 197 P C 0.066 177.356 177.300 -0.017 0.000 1.237 197 P CA -0.337 62.754 63.100 -0.015 0.000 0.793 197 P CB 0.906 32.597 31.700 -0.015 0.000 0.977 198 I N -2.273 118.284 120.570 -0.021 0.000 2.863 198 I HA 0.590 4.534 4.170 -0.376 0.000 0.311 198 I C -0.593 175.508 176.117 -0.027 0.000 1.026 198 I CA -0.762 60.524 61.300 -0.024 0.000 1.077 198 I CB 2.086 40.080 38.000 -0.010 0.000 1.262 198 I HN 0.069 nan 8.210 nan 0.000 0.461 199 T N 3.523 118.054 114.554 -0.038 0.000 2.824 199 T HA 0.607 4.731 4.350 -0.376 0.000 0.280 199 T C -0.467 174.205 174.700 -0.046 0.000 0.995 199 T CA -0.435 61.647 62.100 -0.031 0.000 1.009 199 T CB 1.796 70.660 68.868 -0.006 0.000 0.955 199 T HN 0.438 nan 8.240 nan 0.000 0.452 200 V N 4.566 124.462 119.914 -0.030 0.000 2.577 200 V HA 0.657 4.551 4.120 -0.376 0.000 0.303 200 V C -0.436 175.622 176.094 -0.059 0.000 1.042 200 V CA -0.927 61.355 62.300 -0.030 0.000 0.872 200 V CB 1.620 33.450 31.823 0.011 0.000 0.998 200 V HN 0.961 nan 8.190 nan 0.000 0.423 201 K N 3.132 123.504 120.400 -0.046 0.000 2.555 201 K HA 0.655 4.750 4.320 -0.376 0.000 0.279 201 K C -1.214 175.371 176.600 -0.025 0.000 0.986 201 K CA -0.940 55.317 56.287 -0.051 0.000 0.880 201 K CB 1.671 34.214 32.500 0.073 0.000 1.474 201 K HN 0.239 nan 8.250 nan 0.000 0.433 202 F N 1.677 121.686 119.950 0.098 0.000 2.529 202 F HA 0.223 4.523 4.527 -0.378 0.000 0.365 202 F C 1.326 177.206 175.800 0.132 0.000 1.102 202 F CA 0.113 58.179 58.000 0.109 0.000 1.271 202 F CB 0.901 39.947 39.000 0.077 0.000 1.120 202 F HN 0.749 nan 8.300 nan 0.000 0.579 203 A N 0.000 123.049 122.820 0.382 0.000 2.254 203 A HA 0.000 4.094 4.320 -0.376 0.000 0.244 203 A CA 0.000 52.239 52.037 0.337 0.000 0.836 203 A CB 0.000 19.261 19.000 0.435 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486