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 3oij_1_B DATA FIRST_RESID 28 DATA SEQUENCE PPVLTSKDKI TKRMIVVLAM ASLETHKIXX XXXXXDKYVL LNCDDHQGLL DATA SEQUENCE KKMGRDISEA RPDITHQCLL TLLDSPINKA GKLQVYIQTS RGILIEVNPT DATA SEQUENCE VRIPRTFKRF SGLMVQLLHK LSIRSVNSEE KLLKVIKNPI TDHLPTKCRK DATA SEQUENCE VTLSFDAPVI RVQDYIEKLD DDESICVFVG AMARGKDNFA DEYVDEKVGL DATA SEQUENCE SNYPLSASVA CSKFCHGAED AWNIL 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 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.301 177.300 0.002 0.000 1.155 28 P CA 0.000 63.102 63.100 0.003 0.000 0.800 28 P CB 0.000 31.704 31.700 0.007 0.000 0.726 29 P HA 0.191 nan 4.420 nan 0.000 0.264 29 P C -0.183 177.117 177.300 -0.000 0.000 1.193 29 P CA -0.195 62.904 63.100 -0.001 0.000 0.763 29 P CB 0.614 32.312 31.700 -0.004 0.000 0.810 30 V N 4.332 124.245 119.914 -0.001 0.000 2.555 30 V HA 0.058 4.177 4.120 -0.003 0.000 0.286 30 V C 0.707 176.799 176.094 -0.003 0.000 1.044 30 V CA -0.311 61.986 62.300 -0.004 0.000 1.026 30 V CB 0.374 32.193 31.823 -0.007 0.000 0.981 30 V HN 0.414 nan 8.190 nan 0.000 0.480 31 L N 5.648 126.869 121.223 -0.004 0.000 2.305 31 L HA 0.563 4.901 4.340 -0.003 0.000 0.281 31 L C 0.523 177.389 176.870 -0.008 0.000 1.085 31 L CA 0.256 55.097 54.840 0.002 0.000 0.813 31 L CB 1.493 43.559 42.059 0.011 0.000 1.157 31 L HN 0.953 nan 8.230 nan 0.000 0.436 32 T N -2.025 112.536 114.554 0.011 0.000 2.841 32 T HA 0.208 4.556 4.350 -0.003 0.000 0.296 32 T C 0.939 175.684 174.700 0.076 0.000 1.166 32 T CA -0.072 62.039 62.100 0.018 0.000 1.007 32 T CB 1.507 70.382 68.868 0.011 0.000 1.253 32 T HN 0.523 nan 8.240 nan 0.000 0.511 33 S N 0.585 116.364 115.700 0.133 0.000 2.419 33 S HA -0.162 4.306 4.470 -0.003 0.000 0.235 33 S C 1.745 176.426 174.600 0.134 0.000 1.019 33 S CA 1.139 59.464 58.200 0.209 0.000 0.982 33 S CB -0.747 62.651 63.200 0.329 0.000 0.789 33 S HN 0.781 nan 8.310 nan 0.000 0.490 34 K N 1.361 121.819 120.400 0.097 0.000 2.063 34 K HA -0.077 4.241 4.320 -0.003 0.000 0.208 34 K C 0.742 177.370 176.600 0.047 0.000 1.048 34 K CA 1.318 57.644 56.287 0.064 0.000 0.928 34 K CB -0.308 32.220 32.500 0.046 0.000 0.713 34 K HN 0.452 nan 8.250 nan 0.000 0.442 35 D N 0.944 121.371 120.400 0.046 0.000 2.339 35 D HA -0.020 4.619 4.640 -0.003 0.000 0.256 35 D C 0.134 176.458 176.300 0.040 0.000 1.214 35 D CA 0.333 54.353 54.000 0.034 0.000 0.877 35 D CB 0.847 41.664 40.800 0.027 0.000 1.111 35 D HN -0.121 nan 8.370 nan 0.000 0.478 36 K N 4.110 124.526 120.400 0.027 0.000 2.373 36 K HA 0.144 4.462 4.320 -0.003 0.000 0.202 36 K C 0.706 177.317 176.600 0.019 0.000 1.025 36 K CA -0.255 56.047 56.287 0.026 0.000 1.115 36 K CB 1.102 33.611 32.500 0.015 0.000 0.858 36 K HN 0.499 nan 8.250 nan 0.000 0.525 37 I N 0.474 121.052 120.570 0.013 0.000 3.570 37 I HA -0.005 4.163 4.170 -0.003 0.000 0.270 37 I C 0.491 176.605 176.117 -0.005 0.000 1.162 37 I CA 0.479 61.781 61.300 0.003 0.000 1.413 37 I CB -0.556 37.442 38.000 -0.003 0.000 1.437 37 I HN -0.132 nan 8.210 nan 0.000 0.457 38 T N 3.765 118.314 114.554 -0.009 0.000 2.923 38 T HA -0.123 4.225 4.350 -0.003 0.000 0.309 38 T C 0.424 175.104 174.700 -0.034 0.000 1.059 38 T CA 0.447 62.530 62.100 -0.029 0.000 1.133 38 T CB 0.290 69.144 68.868 -0.024 0.000 1.053 38 T HN 0.126 nan 8.240 nan 0.000 0.530 39 K N 3.114 123.461 120.400 -0.087 0.000 2.276 39 K HA 0.386 4.704 4.320 -0.003 0.000 0.283 39 K C 0.293 176.803 176.600 -0.150 0.000 1.044 39 K CA -0.663 55.556 56.287 -0.113 0.000 0.944 39 K CB 0.459 32.835 32.500 -0.206 0.000 1.012 39 K HN 0.803 nan 8.250 nan 0.000 0.472 40 R N 3.279 123.790 120.500 0.020 0.000 2.741 40 R HA 0.247 4.585 4.340 -0.003 0.000 0.276 40 R C -1.720 174.837 176.300 0.429 0.000 1.028 40 R CA -1.042 55.160 56.100 0.170 0.000 0.865 40 R CB 0.737 31.105 30.300 0.114 0.000 1.268 40 R HN 0.644 nan 8.270 nan 0.000 0.475 41 M N 2.355 122.243 119.600 0.480 0.000 2.180 41 M HA 0.456 4.934 4.480 -0.003 0.000 0.350 41 M C -1.653 174.746 176.300 0.165 0.000 1.125 41 M CA -0.810 54.679 55.300 0.316 0.000 1.031 41 M CB 1.163 33.900 32.600 0.230 0.000 1.623 41 M HN 0.614 nan 8.290 nan 0.000 0.451 42 I N 5.447 126.075 120.570 0.096 0.000 2.406 42 I HA 0.417 4.586 4.170 -0.003 0.000 0.290 42 I C -0.790 175.290 176.117 -0.061 0.000 0.999 42 I CA -0.578 60.753 61.300 0.052 0.000 1.124 42 I CB 1.902 39.955 38.000 0.089 0.000 1.289 42 I HN 0.379 nan 8.210 nan 0.000 0.441 43 V N 6.781 126.661 119.914 -0.058 0.000 2.398 43 V HA 0.444 4.562 4.120 -0.003 0.000 0.286 43 V C -0.150 175.884 176.094 -0.100 0.000 1.026 43 V CA -0.760 61.461 62.300 -0.131 0.000 0.868 43 V CB 1.793 33.553 31.823 -0.105 0.000 0.982 43 V HN 0.414 nan 8.190 nan 0.000 0.443 44 V N 6.518 126.298 119.914 -0.224 0.000 2.334 44 V HA 0.349 4.467 4.120 -0.003 0.000 0.281 44 V C 0.109 176.175 176.094 -0.047 0.000 1.016 44 V CA -0.447 61.765 62.300 -0.147 0.000 0.832 44 V CB 1.534 33.115 31.823 -0.403 0.000 0.999 44 V HN 0.681 nan 8.190 nan 0.000 0.439 45 L N 5.510 126.732 121.223 -0.002 0.000 2.415 45 L HA 0.400 4.738 4.340 -0.003 0.000 0.269 45 L C 1.047 177.909 176.870 -0.013 0.000 1.244 45 L CA 0.111 54.941 54.840 -0.017 0.000 1.113 45 L CB 0.085 42.143 42.059 -0.002 0.000 1.352 45 L HN 0.750 nan 8.230 nan 0.000 0.433 46 A N 3.204 125.990 122.820 -0.058 0.000 2.386 46 A HA 0.367 4.686 4.320 -0.003 0.000 0.248 46 A C 0.887 178.335 177.584 -0.225 0.000 1.082 46 A CA -0.375 51.610 52.037 -0.088 0.000 0.789 46 A CB 0.361 19.298 19.000 -0.105 0.000 1.025 46 A HN 0.776 nan 8.150 nan 0.000 0.490 47 M N -0.809 118.728 119.600 -0.105 0.000 2.751 47 M HA -0.186 4.292 4.480 -0.003 0.000 0.199 47 M C 0.429 176.703 176.300 -0.044 0.000 0.550 47 M CA 0.890 56.142 55.300 -0.081 0.000 0.640 47 M CB -1.887 30.617 32.600 -0.161 0.000 2.351 47 M HN 1.551 nan 8.290 nan 0.000 0.613 48 A N 0.082 122.897 122.820 -0.008 0.000 2.462 48 A HA 0.535 4.853 4.320 -0.003 0.000 0.243 48 A C 0.707 178.326 177.584 0.059 0.000 1.076 48 A CA 0.451 52.507 52.037 0.033 0.000 0.773 48 A CB 0.232 19.269 19.000 0.062 0.000 1.010 48 A HN 0.607 nan 8.150 nan 0.000 0.493 49 S N 2.578 118.326 115.700 0.079 0.000 2.955 49 S HA 0.447 4.915 4.470 -0.003 0.000 0.294 49 S C -0.447 174.228 174.600 0.125 0.000 1.198 49 S CA -0.192 58.063 58.200 0.092 0.000 1.008 49 S CB -0.692 62.561 63.200 0.089 0.000 1.279 49 S HN 0.497 nan 8.310 nan 0.000 0.508 50 L N 2.888 124.173 121.223 0.104 0.000 2.349 50 L HA 0.626 4.965 4.340 -0.003 0.000 0.278 50 L C -0.090 176.827 176.870 0.078 0.000 0.996 50 L CA -0.322 54.576 54.840 0.097 0.000 0.825 50 L CB 1.635 43.739 42.059 0.075 0.000 1.243 50 L HN 0.424 nan 8.230 nan 0.000 0.412 51 E N 1.611 121.863 120.200 0.086 0.000 2.343 51 E HA 0.226 4.574 4.350 -0.003 0.000 0.286 51 E C -0.984 175.680 176.600 0.106 0.000 0.915 51 E CA -0.550 55.902 56.400 0.086 0.000 0.784 51 E CB 2.566 32.320 29.700 0.090 0.000 1.251 51 E HN 0.659 nan 8.360 nan 0.000 0.407 52 T N -0.150 114.469 114.554 0.109 0.000 2.813 52 T HA 0.281 4.629 4.350 -0.003 0.000 0.297 52 T C -0.180 174.636 174.700 0.193 0.000 1.036 52 T CA -0.290 61.910 62.100 0.166 0.000 1.044 52 T CB 0.958 69.942 68.868 0.194 0.000 0.993 52 T HN 0.541 nan 8.240 nan 0.000 0.535 53 H N -1.024 118.087 119.070 0.067 0.000 2.782 53 H HA 0.408 4.962 4.556 -0.003 0.000 0.347 53 H C 0.591 175.763 175.328 -0.260 0.000 1.038 53 H CA -0.819 55.167 56.048 -0.103 0.000 1.255 53 H CB 1.924 31.552 29.762 -0.224 0.000 1.623 53 H HN 0.714 nan 8.280 nan 0.000 0.525 54 K N 4.377 124.287 120.400 -0.817 0.000 2.067 54 K HA 0.073 4.391 4.320 -0.003 0.000 0.203 54 K C 0.310 176.527 176.600 -0.638 0.000 1.048 54 K CA 1.214 56.966 56.287 -0.891 0.000 0.954 54 K CB -0.059 32.076 32.500 -0.607 0.000 0.737 54 K HN 0.727 nan 8.250 nan 0.000 0.444 64 K N 0.396 120.691 120.400 -0.174 0.000 2.509 64 K HA 0.508 4.826 4.320 -0.003 0.000 0.266 64 K C -1.366 175.087 176.600 -0.244 0.000 0.987 64 K CA -0.596 55.637 56.287 -0.089 0.000 0.868 64 K CB 1.179 33.672 32.500 -0.012 0.000 1.421 64 K HN 0.094 nan 8.250 nan 0.000 0.444 65 Y N -0.211 120.069 120.300 -0.033 0.000 2.409 65 Y HA 0.552 5.100 4.550 -0.003 0.000 0.339 65 Y C 0.375 176.280 175.900 0.008 0.000 1.033 65 Y CA -0.679 57.407 58.100 -0.023 0.000 1.094 65 Y CB 1.878 40.297 38.460 -0.069 0.000 1.210 65 Y HN 0.263 nan 8.280 nan 0.000 0.456 66 V N 0.012 120.036 119.914 0.184 0.000 3.226 66 V HA 0.550 4.668 4.120 -0.003 0.000 0.304 66 V C -1.372 174.822 176.094 0.168 0.000 1.336 66 V CA -1.471 60.915 62.300 0.143 0.000 1.066 66 V CB 1.858 33.783 31.823 0.170 0.000 1.087 66 V HN 0.642 nan 8.190 nan 0.000 0.451 67 L N 1.776 123.074 121.223 0.125 0.000 2.305 67 L HA 0.414 4.752 4.340 -0.003 0.000 0.281 67 L C -0.014 177.019 176.870 0.272 0.000 1.085 67 L CA -0.681 54.251 54.840 0.154 0.000 0.813 67 L CB 1.388 43.501 42.059 0.089 0.000 1.157 67 L HN 0.671 nan 8.230 nan 0.000 0.436 68 L N 4.995 126.351 121.223 0.222 0.000 2.584 68 L HA -0.003 4.335 4.340 -0.003 0.000 0.272 68 L C -0.164 176.879 176.870 0.288 0.000 1.195 68 L CA 0.741 55.722 54.840 0.236 0.000 0.920 68 L CB -0.318 41.825 42.059 0.139 0.000 1.173 68 L HN 0.808 nan 8.230 nan 0.000 0.489 69 N N 1.357 120.267 118.700 0.350 0.000 2.367 69 N HA 0.219 4.957 4.740 -0.003 0.000 0.278 69 N C 0.530 176.034 175.510 -0.011 0.000 1.117 69 N CA -0.440 52.690 53.050 0.133 0.000 0.867 69 N CB 0.641 39.222 38.487 0.157 0.000 1.649 69 N HN 0.500 nan 8.380 nan 0.000 0.479 70 C N -1.087 118.191 119.300 -0.037 0.000 2.409 70 C HA -0.003 4.455 4.460 -0.003 0.000 0.288 70 C C 1.292 176.221 174.990 -0.103 0.000 1.395 70 C CA 0.631 59.617 59.018 -0.053 0.000 1.792 70 C CB -0.899 26.811 27.740 -0.050 0.000 1.847 70 C HN 0.706 nan 8.230 nan 0.000 0.534 71 D N 1.449 121.752 120.400 -0.161 0.000 2.154 71 D HA -0.062 4.577 4.640 -0.003 0.000 0.211 71 D C 1.728 177.906 176.300 -0.202 0.000 0.977 71 D CA 1.476 55.379 54.000 -0.162 0.000 0.869 71 D CB -0.352 40.350 40.800 -0.164 0.000 1.022 71 D HN 0.468 nan 8.370 nan 0.000 0.461 72 D N 0.029 120.216 120.400 -0.356 0.000 2.117 72 D HA -0.122 4.516 4.640 -0.003 0.000 0.197 72 D C 1.083 177.128 176.300 -0.425 0.000 0.987 72 D CA 1.196 54.890 54.000 -0.510 0.000 0.829 72 D CB -0.364 39.865 40.800 -0.951 0.000 0.961 72 D HN 0.500 nan 8.370 nan 0.000 0.460 73 H N -0.328 118.686 119.070 -0.094 0.000 2.528 73 H HA 0.170 4.724 4.556 -0.002 0.000 0.282 73 H C 1.643 176.936 175.328 -0.058 0.000 1.097 73 H CA -0.226 55.755 56.048 -0.110 0.000 1.121 73 H CB 0.322 29.966 29.762 -0.196 0.000 1.590 73 H HN 0.161 nan 8.280 nan 0.000 0.553 74 Q N 0.679 120.487 119.800 0.013 0.000 2.135 74 Q HA -0.111 4.227 4.340 -0.003 0.000 0.204 74 Q C 2.194 178.205 176.000 0.020 0.000 0.981 74 Q CA 1.529 57.339 55.803 0.010 0.000 0.856 74 Q CB -0.357 28.371 28.738 -0.016 0.000 0.902 74 Q HN 0.438 nan 8.270 nan 0.000 0.425 75 G N 2.308 111.119 108.800 0.019 0.000 2.545 75 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.217 75 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.217 75 G C 1.409 176.330 174.900 0.036 0.000 1.218 75 G CA 1.121 46.235 45.100 0.024 0.000 0.787 75 G HN 0.337 nan 8.290 nan 0.000 0.571 76 L N 0.675 121.931 121.223 0.055 0.000 1.971 76 L HA -0.076 4.262 4.340 -0.003 0.000 0.215 76 L C 2.829 179.727 176.870 0.046 0.000 1.072 76 L CA 1.761 56.634 54.840 0.056 0.000 0.758 76 L CB -0.655 41.447 42.059 0.071 0.000 0.889 76 L HN 0.274 nan 8.230 nan 0.000 0.433 77 L N -0.112 121.142 121.223 0.052 0.000 1.997 77 L HA -0.336 4.002 4.340 -0.003 0.000 0.216 77 L C 3.055 179.944 176.870 0.031 0.000 1.074 77 L CA 2.524 57.389 54.840 0.043 0.000 0.763 77 L CB -1.315 40.771 42.059 0.046 0.000 0.890 77 L HN 0.455 nan 8.230 nan 0.000 0.434 78 K N 0.607 121.022 120.400 0.026 0.000 2.057 78 K HA -0.242 4.076 4.320 -0.003 0.000 0.207 78 K C 2.080 178.691 176.600 0.018 0.000 1.049 78 K CA 1.936 58.234 56.287 0.019 0.000 0.931 78 K CB -0.803 31.705 32.500 0.014 0.000 0.714 78 K HN 0.410 nan 8.250 nan 0.000 0.440 79 K N -0.589 119.824 120.400 0.020 0.000 2.074 79 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 79 K C 1.717 178.328 176.600 0.017 0.000 1.048 79 K CA 1.787 58.084 56.287 0.018 0.000 0.926 79 K CB -0.092 32.420 32.500 0.021 0.000 0.713 79 K HN 0.311 nan 8.250 nan 0.000 0.444 80 M N -0.022 119.591 119.600 0.020 0.000 2.494 80 M HA 0.155 4.633 4.480 -0.003 0.000 0.232 80 M C 0.721 177.032 176.300 0.017 0.000 1.137 80 M CA 0.739 56.050 55.300 0.019 0.000 1.012 80 M CB -0.039 32.574 32.600 0.022 0.000 1.567 80 M HN 0.428 nan 8.290 nan 0.000 0.486 81 G N 1.591 110.401 108.800 0.017 0.000 2.273 81 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.280 81 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.280 81 G C 0.255 175.165 174.900 0.016 0.000 1.047 81 G CA 0.994 46.103 45.100 0.015 0.000 0.869 81 G HN 0.811 nan 8.290 nan 0.000 0.502 82 R N -1.275 119.237 120.500 0.019 0.000 4.304 82 R HA 0.641 4.979 4.340 -0.003 0.000 0.239 82 R C 0.713 177.027 176.300 0.025 0.000 0.933 82 R CA 0.700 56.812 56.100 0.021 0.000 0.707 82 R CB -0.783 29.530 30.300 0.021 0.000 1.862 82 R HN 0.761 nan 8.270 nan 0.000 0.370 83 D N 0.938 121.355 120.400 0.028 0.000 2.818 83 D HA -0.141 4.497 4.640 -0.003 0.000 0.222 83 D C 0.210 176.528 176.300 0.030 0.000 1.182 83 D CA 1.508 55.528 54.000 0.033 0.000 0.612 83 D CB -1.627 39.198 40.800 0.042 0.000 1.040 83 D HN 0.743 nan 8.370 nan 0.000 0.412 84 I N -2.421 118.163 120.570 0.023 0.000 2.705 84 I HA 0.037 4.205 4.170 -0.003 0.000 0.291 84 I C 1.193 177.320 176.117 0.016 0.000 1.146 84 I CA 0.310 61.620 61.300 0.017 0.000 1.383 84 I CB -0.299 37.709 38.000 0.013 0.000 1.454 84 I HN 0.128 nan 8.210 nan 0.000 0.581 85 S N 2.209 117.919 115.700 0.015 0.000 3.228 85 S HA -0.251 4.217 4.470 -0.003 0.000 0.282 85 S C 0.654 175.268 174.600 0.022 0.000 1.286 85 S CA 1.111 59.318 58.200 0.012 0.000 1.066 85 S CB -2.310 60.894 63.200 0.006 0.000 1.277 85 S HN 0.825 nan 8.310 nan 0.000 0.661 86 E N 0.618 120.837 120.200 0.031 0.000 2.476 86 E HA 0.397 4.745 4.350 -0.003 0.000 0.191 86 E C 0.709 177.340 176.600 0.052 0.000 1.064 86 E CA 0.570 56.994 56.400 0.039 0.000 0.866 86 E CB 0.332 30.056 29.700 0.040 0.000 0.952 86 E HN 0.828 nan 8.360 nan 0.000 0.492 87 A N 1.789 124.640 122.820 0.051 0.000 3.204 87 A HA 0.309 4.627 4.320 -0.003 0.000 0.327 87 A C 0.059 177.676 177.584 0.055 0.000 0.998 87 A CA -0.548 51.532 52.037 0.071 0.000 0.891 87 A CB 0.251 19.299 19.000 0.082 0.000 1.061 87 A HN -0.064 nan 8.150 nan 0.000 0.478 88 R N 1.169 121.706 120.500 0.061 0.000 2.834 88 R HA 0.206 4.544 4.340 -0.003 0.000 0.362 88 R C -2.214 174.140 176.300 0.090 0.000 1.147 88 R CA -1.608 54.514 56.100 0.038 0.000 1.125 88 R CB 0.364 30.672 30.300 0.015 0.000 1.361 88 R HN 0.410 nan 8.270 nan 0.000 0.598 89 P HA -0.199 nan 4.420 nan 0.000 0.218 89 P C 0.679 178.198 177.300 0.366 0.000 1.146 89 P CA 1.278 64.576 63.100 0.331 0.000 0.813 89 P CB 0.220 32.214 31.700 0.489 0.000 0.778 90 D N 0.557 121.074 120.400 0.195 0.000 2.149 90 D HA -0.187 4.451 4.640 -0.003 0.000 0.198 90 D C 2.083 178.423 176.300 0.066 0.000 0.990 90 D CA 0.977 55.040 54.000 0.105 0.000 0.839 90 D CB -1.095 39.603 40.800 -0.170 0.000 0.948 90 D HN 0.238 nan 8.370 nan 0.000 0.460 91 I N 1.124 121.712 120.570 0.030 0.000 2.118 91 I HA -0.293 3.875 4.170 -0.003 0.000 0.241 91 I C 2.652 178.769 176.117 -0.001 0.000 1.070 91 I CA 1.733 63.032 61.300 -0.001 0.000 1.327 91 I CB -0.765 37.234 38.000 -0.002 0.000 1.034 91 I HN 0.036 nan 8.210 nan 0.000 0.405 92 T N -0.698 113.888 114.554 0.054 0.000 2.635 92 T HA -0.323 4.025 4.350 -0.003 0.000 0.267 92 T C 1.882 176.558 174.700 -0.040 0.000 1.040 92 T CA 1.963 64.099 62.100 0.059 0.000 1.156 92 T CB -0.615 68.363 68.868 0.183 0.000 0.863 92 T HN 0.498 nan 8.240 nan 0.000 0.430 93 H N 0.467 119.367 119.070 -0.284 0.000 2.319 93 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 93 H C 2.560 177.689 175.328 -0.332 0.000 1.092 93 H CA 1.892 57.527 56.048 -0.688 0.000 1.302 93 H CB -0.104 29.209 29.762 -0.750 0.000 1.373 93 H HN 0.424 nan 8.280 nan 0.000 0.497 94 Q N 0.218 119.822 119.800 -0.327 0.000 2.002 94 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 94 Q C 2.719 178.588 176.000 -0.218 0.000 0.988 94 Q CA 2.186 57.805 55.803 -0.307 0.000 0.843 94 Q CB -0.215 28.425 28.738 -0.163 0.000 0.908 94 Q HN 0.538 nan 8.270 nan 0.000 0.420 95 C N 0.320 119.537 119.300 -0.138 0.000 2.403 95 C HA -0.162 4.296 4.460 -0.003 0.000 0.277 95 C C 2.667 177.598 174.990 -0.100 0.000 1.248 95 C CA 0.628 59.589 59.018 -0.096 0.000 1.762 95 C CB -1.107 26.597 27.740 -0.060 0.000 2.014 95 C HN 0.539 nan 8.230 nan 0.000 0.486 96 L N -0.096 121.058 121.223 -0.116 0.000 2.027 96 L HA -0.151 4.187 4.340 -0.003 0.000 0.206 96 L C 2.579 179.395 176.870 -0.091 0.000 1.074 96 L CA 1.360 56.152 54.840 -0.079 0.000 0.745 96 L CB -0.590 41.439 42.059 -0.049 0.000 0.898 96 L HN 0.380 nan 8.230 nan 0.000 0.433 97 L N -0.846 120.283 121.223 -0.157 0.000 1.971 97 L HA -0.275 4.063 4.340 -0.003 0.000 0.215 97 L C 2.643 179.458 176.870 -0.092 0.000 1.072 97 L CA 1.866 56.625 54.840 -0.135 0.000 0.758 97 L CB -1.082 40.844 42.059 -0.223 0.000 0.889 97 L HN 0.261 nan 8.230 nan 0.000 0.433 98 T N 0.362 114.854 114.554 -0.104 0.000 2.685 98 T HA -0.227 4.121 4.350 -0.003 0.000 0.268 98 T C 1.893 176.555 174.700 -0.064 0.000 1.034 98 T CA 1.632 63.688 62.100 -0.074 0.000 1.149 98 T CB -0.277 68.545 68.868 -0.076 0.000 0.860 98 T HN 0.189 nan 8.240 nan 0.000 0.449 99 L N -0.170 121.015 121.223 -0.063 0.000 2.068 99 L HA 0.080 4.418 4.340 -0.003 0.000 0.204 99 L C 2.456 179.305 176.870 -0.034 0.000 1.076 99 L CA 0.957 55.765 54.840 -0.053 0.000 0.753 99 L CB -0.459 41.572 42.059 -0.047 0.000 0.910 99 L HN 0.219 nan 8.230 nan 0.000 0.439 100 L N -0.503 120.703 121.223 -0.030 0.000 2.156 100 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 100 L C 1.849 178.716 176.870 -0.006 0.000 1.095 100 L CA 0.703 55.534 54.840 -0.015 0.000 0.770 100 L CB -0.521 41.532 42.059 -0.012 0.000 0.914 100 L HN 0.244 nan 8.230 nan 0.000 0.439 101 D N -0.000 120.393 120.400 -0.011 0.000 2.350 101 D HA -0.055 4.583 4.640 -0.003 0.000 0.216 101 D C 1.199 177.509 176.300 0.017 0.000 0.968 101 D CA 0.476 54.477 54.000 0.001 0.000 0.894 101 D CB -0.020 40.777 40.800 -0.005 0.000 0.909 101 D HN 0.294 nan 8.370 nan 0.000 0.520 102 S N 0.337 116.042 115.700 0.008 0.000 2.565 102 S HA 0.186 4.655 4.470 -0.003 0.000 0.276 102 S C -1.757 172.869 174.600 0.044 0.000 1.326 102 S CA -1.208 57.006 58.200 0.024 0.000 1.045 102 S CB 2.318 65.496 63.200 -0.036 0.000 0.918 102 S HN -0.252 nan 8.310 nan 0.000 0.505 103 P HA -0.194 nan 4.420 nan 0.000 0.217 103 P C 1.558 178.904 177.300 0.076 0.000 1.162 103 P CA 1.149 64.294 63.100 0.075 0.000 0.901 103 P CB -0.069 31.690 31.700 0.098 0.000 0.793 104 I N -1.179 119.440 120.570 0.082 0.000 2.315 104 I HA -0.320 3.848 4.170 -0.003 0.000 0.251 104 I C 2.003 178.174 176.117 0.091 0.000 1.125 104 I CA 1.763 63.127 61.300 0.107 0.000 1.392 104 I CB -0.219 37.840 38.000 0.100 0.000 1.065 104 I HN -0.071 nan 8.210 nan 0.000 0.424 105 N N 1.001 119.734 118.700 0.055 0.000 2.135 105 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 105 N C 1.763 177.297 175.510 0.039 0.000 1.027 105 N CA 1.364 54.438 53.050 0.040 0.000 0.849 105 N CB -0.022 38.476 38.487 0.018 0.000 1.002 105 N HN 0.073 nan 8.380 nan 0.000 0.425 106 K N 0.436 120.859 120.400 0.039 0.000 2.160 106 K HA -0.044 4.274 4.320 -0.003 0.000 0.206 106 K C 1.622 178.245 176.600 0.039 0.000 1.047 106 K CA 1.141 57.449 56.287 0.035 0.000 0.930 106 K CB -0.625 31.896 32.500 0.035 0.000 0.720 106 K HN 0.349 nan 8.250 nan 0.000 0.450 107 A N 0.127 122.980 122.820 0.054 0.000 2.208 107 A HA 0.245 4.563 4.320 -0.003 0.000 0.209 107 A C 1.330 178.944 177.584 0.050 0.000 1.161 107 A CA 0.967 53.038 52.037 0.057 0.000 0.782 107 A CB -0.245 18.804 19.000 0.082 0.000 0.816 107 A HN 0.366 nan 8.150 nan 0.000 0.477 108 G N -0.595 108.235 108.800 0.050 0.000 2.160 108 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.244 108 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.244 108 G C 0.404 175.335 174.900 0.053 0.000 1.022 108 G CA 0.503 45.626 45.100 0.039 0.000 0.741 108 G HN 0.301 nan 8.290 nan 0.000 0.508 109 K N -0.886 119.573 120.400 0.097 0.000 2.514 109 K HA 0.467 4.785 4.320 -0.003 0.000 0.207 109 K C 0.180 176.902 176.600 0.203 0.000 1.035 109 K CA -0.180 56.195 56.287 0.147 0.000 1.113 109 K CB 0.721 33.357 32.500 0.227 0.000 0.846 109 K HN 0.599 nan 8.250 nan 0.000 0.491 110 L N 1.052 122.349 121.223 0.124 0.000 2.464 110 L HA 0.282 4.620 4.340 -0.003 0.000 0.266 110 L C -1.442 175.452 176.870 0.040 0.000 0.965 110 L CA -0.308 54.594 54.840 0.102 0.000 0.833 110 L CB 1.775 43.882 42.059 0.081 0.000 1.296 110 L HN 0.128 nan 8.230 nan 0.000 0.405 111 Q N 3.386 123.201 119.800 0.026 0.000 2.433 111 Q HA 0.850 5.188 4.340 -0.003 0.000 0.279 111 Q C -1.655 174.295 176.000 -0.084 0.000 1.105 111 Q CA -1.100 54.667 55.803 -0.060 0.000 0.815 111 Q CB 2.749 31.420 28.738 -0.110 0.000 1.403 111 Q HN 0.423 nan 8.270 nan 0.000 0.435 112 V N 1.270 121.068 119.914 -0.193 0.000 2.815 112 V HA 0.557 4.675 4.120 -0.003 0.000 0.314 112 V C -1.320 174.584 176.094 -0.317 0.000 1.064 112 V CA -0.687 61.527 62.300 -0.142 0.000 0.952 112 V CB 1.525 33.293 31.823 -0.091 0.000 1.020 112 V HN 0.740 nan 8.190 nan 0.000 0.439 113 Y N 2.163 122.425 120.300 -0.063 0.000 2.553 113 Y HA 0.672 5.220 4.550 -0.003 0.000 0.347 113 Y C 0.040 175.923 175.900 -0.029 0.000 1.019 113 Y CA -0.792 57.277 58.100 -0.051 0.000 1.032 113 Y CB 1.928 40.346 38.460 -0.069 0.000 1.284 113 Y HN 0.376 nan 8.280 nan 0.000 0.466 114 I N 1.208 121.872 120.570 0.156 0.000 2.982 114 I HA 0.579 4.747 4.170 -0.003 0.000 0.312 114 I C -1.006 175.185 176.117 0.123 0.000 1.041 114 I CA -1.121 60.247 61.300 0.114 0.000 1.053 114 I CB 2.132 40.188 38.000 0.093 0.000 1.248 114 I HN 0.560 nan 8.210 nan 0.000 0.471 115 Q N 2.061 121.923 119.800 0.103 0.000 2.487 115 Q HA 0.300 4.638 4.340 -0.003 0.000 0.234 115 Q C -1.578 174.471 176.000 0.082 0.000 0.828 115 Q CA -0.242 55.628 55.803 0.111 0.000 0.907 115 Q CB 1.634 30.466 28.738 0.158 0.000 1.462 115 Q HN 0.735 nan 8.270 nan 0.000 0.442 116 T N 1.692 116.292 114.554 0.077 0.000 2.899 116 T HA 0.201 4.549 4.350 -0.003 0.000 0.284 116 T C 1.104 175.840 174.700 0.059 0.000 1.004 116 T CA -0.067 62.072 62.100 0.064 0.000 1.043 116 T CB 1.375 70.280 68.868 0.062 0.000 1.013 116 T HN 0.659 nan 8.240 nan 0.000 0.518 117 S N 1.232 116.963 115.700 0.052 0.000 2.380 117 S HA -0.149 4.319 4.470 -0.003 0.000 0.229 117 S C 1.871 176.502 174.600 0.052 0.000 1.043 117 S CA 1.341 59.571 58.200 0.049 0.000 1.038 117 S CB -0.162 63.066 63.200 0.047 0.000 0.872 117 S HN 0.511 nan 8.310 nan 0.000 0.456 118 R N 0.232 120.763 120.500 0.052 0.000 2.319 118 R HA 0.190 4.528 4.340 -0.003 0.000 0.204 118 R C 1.387 177.718 176.300 0.051 0.000 0.954 118 R CA 0.537 56.666 56.100 0.048 0.000 1.066 118 R CB -0.039 30.289 30.300 0.046 0.000 0.991 118 R HN 0.477 nan 8.270 nan 0.000 0.486 119 G N 1.057 109.893 108.800 0.060 0.000 2.141 119 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.231 119 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.231 119 G C 0.077 175.018 174.900 0.068 0.000 0.984 119 G CA -0.500 44.640 45.100 0.068 0.000 0.660 119 G HN 0.123 nan 8.290 nan 0.000 0.525 120 I N 0.843 121.449 120.570 0.060 0.000 2.441 120 I HA 0.492 4.661 4.170 -0.003 0.000 0.287 120 I C 0.447 176.602 176.117 0.063 0.000 1.049 120 I CA -1.112 60.220 61.300 0.053 0.000 1.381 120 I CB 1.076 39.100 38.000 0.041 0.000 1.409 120 I HN 0.148 nan 8.210 nan 0.000 0.523 121 L N 8.466 129.723 121.223 0.058 0.000 2.296 121 L HA 0.588 4.927 4.340 -0.003 0.000 0.286 121 L C -0.584 176.316 176.870 0.051 0.000 1.023 121 L CA 0.017 54.896 54.840 0.065 0.000 0.812 121 L CB 0.965 43.056 42.059 0.054 0.000 1.223 121 L HN 0.391 nan 8.230 nan 0.000 0.421 122 I N 3.988 124.605 120.570 0.078 0.000 2.474 122 I HA 0.412 4.580 4.170 -0.003 0.000 0.294 122 I C -0.344 175.810 176.117 0.061 0.000 1.005 122 I CA -0.549 60.780 61.300 0.049 0.000 1.113 122 I CB 2.006 40.026 38.000 0.033 0.000 1.289 122 I HN 0.611 nan 8.210 nan 0.000 0.436 123 E N 5.052 125.238 120.200 -0.024 0.000 2.216 123 E HA 0.524 4.872 4.350 -0.003 0.000 0.279 123 E C -1.524 174.962 176.600 -0.191 0.000 0.997 123 E CA -0.633 55.642 56.400 -0.209 0.000 0.817 123 E CB 1.586 31.177 29.700 -0.181 0.000 1.096 123 E HN 0.355 nan 8.360 nan 0.000 0.393 124 V N 5.408 125.159 119.914 -0.272 0.000 2.350 124 V HA 0.135 4.253 4.120 -0.003 0.000 0.285 124 V C 0.169 176.170 176.094 -0.155 0.000 1.014 124 V CA -1.121 61.086 62.300 -0.155 0.000 0.831 124 V CB 1.041 32.799 31.823 -0.109 0.000 1.000 124 V HN 0.692 nan 8.190 nan 0.000 0.433 125 N N 7.069 125.709 118.700 -0.100 0.000 2.411 125 N HA 0.054 4.792 4.740 -0.003 0.000 0.261 125 N C -1.685 173.791 175.510 -0.057 0.000 1.248 125 N CA -1.030 51.976 53.050 -0.074 0.000 0.885 125 N CB 1.783 40.242 38.487 -0.046 0.000 1.062 125 N HN 0.280 nan 8.380 nan 0.000 0.471 126 P HA -0.045 nan 4.420 nan 0.000 0.230 126 P C 0.868 178.158 177.300 -0.017 0.000 1.158 126 P CA 1.184 64.262 63.100 -0.036 0.000 0.769 126 P CB 0.126 31.809 31.700 -0.029 0.000 0.807 127 T N -4.874 109.671 114.554 -0.015 0.000 3.086 127 T HA 0.118 4.466 4.350 -0.003 0.000 0.250 127 T C 0.568 175.267 174.700 -0.001 0.000 1.074 127 T CA -0.249 61.848 62.100 -0.005 0.000 0.988 127 T CB -0.749 68.116 68.868 -0.004 0.000 0.988 127 T HN -0.146 nan 8.240 nan 0.000 0.530 128 V N 3.271 123.183 119.914 -0.004 0.000 2.479 128 V HA 0.277 4.395 4.120 -0.003 0.000 0.281 128 V C 0.348 176.452 176.094 0.017 0.000 1.031 128 V CA -0.574 61.729 62.300 0.006 0.000 1.038 128 V CB -0.160 31.667 31.823 0.006 0.000 0.981 128 V HN 0.451 nan 8.190 nan 0.000 0.478 129 R N 5.975 126.488 120.500 0.021 0.000 3.710 129 R HA 0.217 4.555 4.340 -0.003 0.000 0.201 129 R C 0.004 176.331 176.300 0.046 0.000 1.641 129 R CA -0.550 55.567 56.100 0.028 0.000 1.390 129 R CB -0.187 30.127 30.300 0.023 0.000 1.341 129 R HN 0.671 nan 8.270 nan 0.000 0.728 130 I N 3.301 123.907 120.570 0.060 0.000 3.017 130 I HA -0.116 4.052 4.170 -0.003 0.000 0.310 130 I C -1.764 174.425 176.117 0.119 0.000 1.220 130 I CA -1.550 59.813 61.300 0.106 0.000 1.450 130 I CB 0.293 38.366 38.000 0.121 0.000 1.317 130 I HN 0.382 nan 8.210 nan 0.000 0.570 131 P HA 0.068 nan 4.420 nan 0.000 0.267 131 P C -0.131 177.285 177.300 0.193 0.000 1.205 131 P CA -0.155 63.025 63.100 0.133 0.000 0.765 131 P CB 0.395 32.160 31.700 0.107 0.000 0.828 132 R N 0.720 121.308 120.500 0.148 0.000 2.115 132 R HA -0.010 4.328 4.340 -0.003 0.000 0.230 132 R C 1.217 177.667 176.300 0.251 0.000 1.111 132 R CA 1.079 57.277 56.100 0.164 0.000 0.976 132 R CB -1.455 28.899 30.300 0.089 0.000 0.870 132 R HN 0.618 nan 8.270 nan 0.000 0.445 133 T N -3.195 111.472 114.554 0.187 0.000 2.925 133 T HA 0.265 4.614 4.350 -0.003 0.000 0.285 133 T C 0.830 175.563 174.700 0.055 0.000 1.021 133 T CA -0.869 61.345 62.100 0.191 0.000 1.042 133 T CB 1.441 70.379 68.868 0.118 0.000 1.037 133 T HN 0.037 nan 8.240 nan 0.000 0.481 134 F N 1.890 121.812 119.950 -0.047 0.000 2.216 134 F HA 0.040 4.565 4.527 -0.003 0.000 0.300 134 F C 2.315 178.101 175.800 -0.023 0.000 1.085 134 F CA 1.641 59.534 58.000 -0.178 0.000 1.326 134 F CB -0.151 38.845 39.000 -0.007 0.000 1.027 134 F HN 0.743 nan 8.300 nan 0.000 0.497 135 K N 0.372 120.765 120.400 -0.012 0.000 2.057 135 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 135 K C 2.176 178.672 176.600 -0.173 0.000 1.049 135 K CA 1.631 57.861 56.287 -0.094 0.000 0.931 135 K CB -0.184 32.331 32.500 0.026 0.000 0.714 135 K HN 0.227 nan 8.250 nan 0.000 0.440 136 R N -0.826 119.612 120.500 -0.102 0.000 2.153 136 R HA -0.009 4.329 4.340 -0.003 0.000 0.218 136 R C 2.155 178.388 176.300 -0.112 0.000 1.072 136 R CA 0.927 56.979 56.100 -0.080 0.000 0.990 136 R CB -0.314 29.977 30.300 -0.016 0.000 0.889 136 R HN 0.210 nan 8.270 nan 0.000 0.452 137 F N 1.544 121.285 119.950 -0.347 0.000 2.069 137 F HA -0.260 4.265 4.527 -0.003 0.000 0.298 137 F C 2.540 178.099 175.800 -0.402 0.000 1.113 137 F CA 1.843 59.602 58.000 -0.402 0.000 1.214 137 F CB -0.803 37.775 39.000 -0.704 0.000 0.978 137 F HN -0.067 nan 8.300 nan 0.000 0.474 138 S N 0.242 115.502 115.700 -0.733 0.000 2.369 138 S HA -0.199 4.270 4.470 -0.003 0.000 0.225 138 S C 2.479 176.825 174.600 -0.424 0.000 1.043 138 S CA 2.065 59.851 58.200 -0.691 0.000 1.074 138 S CB -1.564 61.245 63.200 -0.651 0.000 0.962 138 S HN 0.623 nan 8.310 nan 0.000 0.433 139 G N 1.676 110.301 108.800 -0.291 0.000 2.574 139 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.220 139 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.220 139 G C 1.454 176.239 174.900 -0.190 0.000 1.173 139 G CA 1.371 46.364 45.100 -0.179 0.000 0.772 139 G HN 0.571 nan 8.290 nan 0.000 0.585 140 L N -0.093 120.989 121.223 -0.235 0.000 2.109 140 L HA 0.150 4.488 4.340 -0.003 0.000 0.207 140 L C 2.600 179.319 176.870 -0.252 0.000 1.086 140 L CA 1.449 56.169 54.840 -0.200 0.000 0.760 140 L CB -0.290 41.675 42.059 -0.157 0.000 0.910 140 L HN 0.095 nan 8.230 nan 0.000 0.437 141 M N -1.617 117.723 119.600 -0.433 0.000 2.254 141 M HA -0.065 4.413 4.480 -0.003 0.000 0.265 141 M C 2.278 178.446 176.300 -0.219 0.000 1.066 141 M CA 1.038 56.102 55.300 -0.392 0.000 1.123 141 M CB -1.059 31.151 32.600 -0.650 0.000 1.388 141 M HN 0.116 nan 8.290 nan 0.000 0.425 142 V N 0.343 120.140 119.914 -0.196 0.000 2.343 142 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 142 V C 2.476 178.524 176.094 -0.076 0.000 1.051 142 V CA 2.028 64.268 62.300 -0.099 0.000 1.036 142 V CB -0.698 31.089 31.823 -0.060 0.000 0.654 142 V HN 0.539 nan 8.190 nan 0.000 0.451 143 Q N -0.573 119.176 119.800 -0.084 0.000 2.119 143 Q HA -0.224 4.114 4.340 -0.003 0.000 0.201 143 Q C 2.196 178.176 176.000 -0.033 0.000 0.972 143 Q CA 1.913 57.690 55.803 -0.044 0.000 0.847 143 Q CB -0.198 28.510 28.738 -0.050 0.000 0.903 143 Q HN 0.570 nan 8.270 nan 0.000 0.433 144 L N 0.373 121.556 121.223 -0.066 0.000 2.046 144 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 144 L C 1.954 178.797 176.870 -0.045 0.000 1.077 144 L CA 1.619 56.424 54.840 -0.058 0.000 0.747 144 L CB -0.370 41.645 42.059 -0.073 0.000 0.896 144 L HN 0.325 nan 8.230 nan 0.000 0.432 145 L N -1.063 120.136 121.223 -0.040 0.000 2.093 145 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 145 L C 2.692 179.558 176.870 -0.007 0.000 1.085 145 L CA 1.502 56.329 54.840 -0.022 0.000 0.755 145 L CB -0.811 41.239 42.059 -0.015 0.000 0.904 145 L HN 0.507 nan 8.230 nan 0.000 0.435 146 H N 0.632 119.638 119.070 -0.106 0.000 2.436 146 H HA -0.057 4.498 4.556 -0.003 0.000 0.294 146 H C 1.473 176.746 175.328 -0.092 0.000 1.048 146 H CA 0.975 56.948 56.048 -0.124 0.000 1.353 146 H CB 0.550 30.200 29.762 -0.186 0.000 1.414 146 H HN 0.245 nan 8.280 nan 0.000 0.536 147 K N 0.365 120.668 120.400 -0.161 0.000 2.354 147 K HA 0.114 4.432 4.320 -0.003 0.000 0.194 147 K C 1.040 177.567 176.600 -0.120 0.000 1.038 147 K CA 0.206 56.382 56.287 -0.185 0.000 1.052 147 K CB 1.228 33.671 32.500 -0.095 0.000 0.861 147 K HN 0.277 nan 8.250 nan 0.000 0.535 148 L N 0.757 121.927 121.223 -0.088 0.000 5.044 148 L HA -0.261 4.077 4.340 -0.003 0.000 0.412 148 L C 0.016 176.859 176.870 -0.046 0.000 0.971 148 L CA 0.968 55.772 54.840 -0.061 0.000 1.411 148 L CB -2.010 40.010 42.059 -0.064 0.000 1.884 148 L HN 0.354 nan 8.230 nan 0.000 0.631 149 S N -1.104 114.568 115.700 -0.048 0.000 2.567 149 S HA 0.821 5.290 4.470 -0.003 0.000 0.270 149 S C -1.019 173.559 174.600 -0.036 0.000 1.152 149 S CA -1.065 57.112 58.200 -0.038 0.000 0.835 149 S CB 2.802 65.982 63.200 -0.033 0.000 1.115 149 S HN 0.065 nan 8.310 nan 0.000 0.459 150 I N 1.774 122.325 120.570 -0.031 0.000 2.447 150 I HA 0.526 4.694 4.170 -0.003 0.000 0.287 150 I C 0.090 176.194 176.117 -0.022 0.000 1.023 150 I CA -0.397 60.886 61.300 -0.028 0.000 1.083 150 I CB 1.674 39.657 38.000 -0.028 0.000 1.245 150 I HN 0.865 nan 8.210 nan 0.000 0.434 151 R N 3.424 123.912 120.500 -0.019 0.000 2.532 151 R HA 0.463 4.801 4.340 -0.003 0.000 0.295 151 R C -0.115 176.177 176.300 -0.012 0.000 0.968 151 R CA -0.297 55.794 56.100 -0.016 0.000 0.916 151 R CB 1.697 31.988 30.300 -0.015 0.000 1.124 151 R HN 0.696 nan 8.270 nan 0.000 0.463 152 S N 2.009 117.703 115.700 -0.010 0.000 2.562 152 S HA -0.044 4.424 4.470 -0.003 0.000 0.281 152 S C 1.324 175.921 174.600 -0.007 0.000 1.333 152 S CA -0.332 57.864 58.200 -0.007 0.000 1.052 152 S CB 1.246 64.442 63.200 -0.006 0.000 0.884 152 S HN 0.554 nan 8.310 nan 0.000 0.506 153 V N 4.643 124.554 119.914 -0.005 0.000 2.594 153 V HA -0.147 3.971 4.120 -0.003 0.000 0.253 153 V C 1.415 177.506 176.094 -0.004 0.000 1.069 153 V CA 2.663 64.960 62.300 -0.005 0.000 1.082 153 V CB -0.869 30.952 31.823 -0.004 0.000 0.680 153 V HN 0.992 nan 8.190 nan 0.000 0.469 154 N N -0.898 117.800 118.700 -0.004 0.000 2.460 154 N HA 0.130 4.869 4.740 -0.003 0.000 0.193 154 N C 0.956 176.464 175.510 -0.003 0.000 1.080 154 N CA 0.704 53.752 53.050 -0.003 0.000 0.869 154 N CB -0.064 38.421 38.487 -0.002 0.000 1.201 154 N HN 0.375 nan 8.380 nan 0.000 0.457 155 S N -0.474 115.224 115.700 -0.004 0.000 2.687 155 S HA 0.261 4.729 4.470 -0.003 0.000 0.283 155 S C 0.362 174.959 174.600 -0.005 0.000 1.170 155 S CA -0.571 57.626 58.200 -0.004 0.000 1.008 155 S CB 1.536 64.734 63.200 -0.004 0.000 1.026 155 S HN 0.290 nan 8.310 nan 0.000 0.541 156 E N 0.389 120.586 120.200 -0.005 0.000 2.489 156 E HA 0.091 4.439 4.350 -0.003 0.000 0.204 156 E C -0.328 176.268 176.600 -0.006 0.000 1.006 156 E CA -0.093 56.304 56.400 -0.006 0.000 0.936 156 E CB 0.235 29.932 29.700 -0.005 0.000 1.002 156 E HN 0.805 nan 8.360 nan 0.000 0.488 157 E N 1.264 121.460 120.200 -0.007 0.000 2.373 157 E HA 0.119 4.467 4.350 -0.003 0.000 0.267 157 E C -0.304 176.290 176.600 -0.011 0.000 1.032 157 E CA -0.412 55.983 56.400 -0.008 0.000 0.889 157 E CB 0.750 30.446 29.700 -0.008 0.000 0.984 157 E HN -0.212 nan 8.360 nan 0.000 0.425 158 K N 2.413 122.805 120.400 -0.014 0.000 2.107 158 K HA 0.227 4.545 4.320 -0.003 0.000 0.251 158 K C 0.605 177.192 176.600 -0.022 0.000 1.012 158 K CA -0.333 55.943 56.287 -0.019 0.000 0.920 158 K CB 0.668 33.155 32.500 -0.021 0.000 1.033 158 K HN 0.639 nan 8.250 nan 0.000 0.478 159 L N 0.067 121.276 121.223 -0.022 0.000 2.500 159 L HA 0.230 4.569 4.340 -0.003 0.000 0.219 159 L C 0.253 177.105 176.870 -0.029 0.000 1.057 159 L CA 0.316 55.142 54.840 -0.022 0.000 0.854 159 L CB 0.195 42.246 42.059 -0.013 0.000 1.078 159 L HN 0.287 nan 8.230 nan 0.000 0.480 160 L N -0.162 121.044 121.223 -0.029 0.000 2.422 160 L HA 0.501 4.839 4.340 -0.003 0.000 0.264 160 L C -0.739 176.110 176.870 -0.035 0.000 0.984 160 L CA -0.386 54.434 54.840 -0.033 0.000 0.819 160 L CB 2.474 44.520 42.059 -0.022 0.000 1.330 160 L HN -0.146 nan 8.230 nan 0.000 0.410 161 K N 1.587 121.964 120.400 -0.038 0.000 2.553 161 K HA 0.549 4.867 4.320 -0.003 0.000 0.250 161 K C -1.506 175.077 176.600 -0.028 0.000 0.953 161 K CA -0.604 55.663 56.287 -0.032 0.000 0.800 161 K CB 2.312 34.793 32.500 -0.031 0.000 1.243 161 K HN 0.322 nan 8.250 nan 0.000 0.435 162 V N 6.212 126.112 119.914 -0.023 0.000 2.572 162 V HA 0.247 4.365 4.120 -0.003 0.000 0.291 162 V C 0.473 176.556 176.094 -0.018 0.000 1.039 162 V CA 0.022 62.313 62.300 -0.015 0.000 1.055 162 V CB 0.273 32.087 31.823 -0.014 0.000 0.969 162 V HN 0.685 nan 8.190 nan 0.000 0.482 163 I N 1.849 122.403 120.570 -0.027 0.000 3.239 163 I HA 0.690 4.858 4.170 -0.003 0.000 0.314 163 I C -0.587 175.536 176.117 0.010 0.000 1.126 163 I CA -1.454 59.820 61.300 -0.043 0.000 0.973 163 I CB 2.336 40.207 38.000 -0.214 0.000 1.252 163 I HN 0.290 nan 8.210 nan 0.000 0.463 164 K N 2.170 122.632 120.400 0.104 0.000 2.172 164 K HA 0.377 4.695 4.320 -0.003 0.000 0.276 164 K C -0.555 176.179 176.600 0.222 0.000 1.013 164 K CA -0.610 55.766 56.287 0.148 0.000 0.913 164 K CB 0.751 33.333 32.500 0.137 0.000 1.055 164 K HN 0.504 nan 8.250 nan 0.000 0.461 165 N N 3.291 122.072 118.700 0.135 0.000 2.399 165 N HA 0.165 4.903 4.740 -0.003 0.000 0.250 165 N C -2.237 173.330 175.510 0.095 0.000 1.272 165 N CA -0.796 52.329 53.050 0.125 0.000 0.928 165 N CB 0.237 38.792 38.487 0.113 0.000 1.158 165 N HN 0.399 nan 8.380 nan 0.000 0.463 166 P HA 0.189 nan 4.420 nan 0.000 0.285 166 P C 1.000 178.290 177.300 -0.017 0.000 1.269 166 P CA -0.536 62.573 63.100 0.015 0.000 0.844 166 P CB 1.068 32.744 31.700 -0.040 0.000 1.094 167 I N 2.260 122.784 120.570 -0.077 0.000 2.290 167 I HA -0.280 3.888 4.170 -0.003 0.000 0.253 167 I C 1.819 177.828 176.117 -0.180 0.000 1.112 167 I CA 2.614 63.840 61.300 -0.122 0.000 1.377 167 I CB -0.934 36.971 38.000 -0.159 0.000 1.060 167 I HN 0.514 nan 8.210 nan 0.000 0.428 168 T N -3.230 111.139 114.554 -0.309 0.000 3.113 168 T HA -0.073 4.275 4.350 -0.003 0.000 0.263 168 T C 1.484 176.081 174.700 -0.171 0.000 1.143 168 T CA 1.056 63.005 62.100 -0.251 0.000 1.090 168 T CB -0.515 68.166 68.868 -0.312 0.000 0.922 168 T HN 0.339 nan 8.240 nan 0.000 0.521 169 D N 1.098 121.375 120.400 -0.205 0.000 2.183 169 D HA -0.029 4.609 4.640 -0.003 0.000 0.205 169 D C 1.954 178.064 176.300 -0.316 0.000 0.962 169 D CA 0.958 54.783 54.000 -0.291 0.000 0.849 169 D CB -0.283 40.252 40.800 -0.442 0.000 0.978 169 D HN 0.575 nan 8.370 nan 0.000 0.488 170 H N -0.079 118.936 119.070 -0.093 0.000 2.548 170 H HA 0.162 4.716 4.556 -0.003 0.000 0.268 170 H C 0.939 176.237 175.328 -0.050 0.000 0.975 170 H CA 0.062 56.079 56.048 -0.052 0.000 1.195 170 H CB 0.860 30.592 29.762 -0.051 0.000 1.397 170 H HN 0.100 nan 8.280 nan 0.000 0.572 171 L N 2.215 123.427 121.223 -0.019 0.000 2.436 171 L HA 0.159 4.497 4.340 -0.003 0.000 0.265 171 L C -1.794 175.085 176.870 0.015 0.000 1.168 171 L CA -1.867 52.963 54.840 -0.017 0.000 0.815 171 L CB 0.390 42.412 42.059 -0.061 0.000 1.109 171 L HN -0.098 nan 8.230 nan 0.000 0.462 172 P HA -0.016 nan 4.420 nan 0.000 0.267 172 P C 0.389 177.703 177.300 0.022 0.000 1.201 172 P CA 0.082 63.204 63.100 0.036 0.000 0.775 172 P CB 0.465 32.195 31.700 0.050 0.000 0.854 173 T N 0.288 114.852 114.554 0.017 0.000 2.737 173 T HA -0.126 4.222 4.350 -0.003 0.000 0.265 173 T C 0.810 175.522 174.700 0.020 0.000 1.038 173 T CA 1.254 63.361 62.100 0.011 0.000 1.144 173 T CB -0.175 68.697 68.868 0.007 0.000 0.866 173 T HN 0.357 nan 8.240 nan 0.000 0.434 174 K N 1.099 121.514 120.400 0.026 0.000 2.296 174 K HA 0.432 4.751 4.320 -0.003 0.000 0.257 174 K C -1.663 174.968 176.600 0.052 0.000 1.088 174 K CA -0.394 55.914 56.287 0.034 0.000 0.980 174 K CB 0.231 32.747 32.500 0.028 0.000 1.430 174 K HN 0.204 nan 8.250 nan 0.000 0.441 175 C N 4.663 123.999 119.300 0.061 0.000 2.446 175 C HA 0.465 4.923 4.460 -0.003 0.000 0.329 175 C C -0.592 174.459 174.990 0.102 0.000 1.166 175 C CA -0.932 58.136 59.018 0.084 0.000 1.341 175 C CB 0.871 28.654 27.740 0.071 0.000 1.970 175 C HN 1.012 nan 8.230 nan 0.000 0.452 176 R N 3.878 124.456 120.500 0.129 0.000 2.438 176 R HA 0.517 4.855 4.340 -0.003 0.000 0.287 176 R C -0.638 175.770 176.300 0.181 0.000 1.077 176 R CA 0.341 56.534 56.100 0.155 0.000 1.034 176 R CB 0.448 30.857 30.300 0.180 0.000 0.993 176 R HN 0.734 nan 8.270 nan 0.000 0.459 177 K N 3.862 124.378 120.400 0.194 0.000 2.376 177 K HA 0.413 4.731 4.320 -0.003 0.000 0.257 177 K C -1.320 175.423 176.600 0.238 0.000 0.939 177 K CA -0.885 55.548 56.287 0.243 0.000 0.809 177 K CB 2.178 34.847 32.500 0.282 0.000 1.121 177 K HN 0.448 nan 8.250 nan 0.000 0.425 178 V N -1.091 118.972 119.914 0.247 0.000 3.078 178 V HA 0.639 4.757 4.120 -0.003 0.000 0.311 178 V C -0.892 175.325 176.094 0.205 0.000 1.138 178 V CA -0.539 61.861 62.300 0.168 0.000 1.007 178 V CB 2.247 34.118 31.823 0.081 0.000 1.045 178 V HN 0.633 nan 8.190 nan 0.000 0.432 179 T N 4.796 119.409 114.554 0.099 0.000 2.770 179 T HA 0.574 4.922 4.350 -0.003 0.000 0.283 179 T C -0.206 174.528 174.700 0.058 0.000 0.988 179 T CA -0.346 61.811 62.100 0.096 0.000 0.957 179 T CB 0.904 69.718 68.868 -0.089 0.000 0.930 179 T HN 0.693 nan 8.240 nan 0.000 0.443 180 L N 3.061 124.354 121.223 0.116 0.000 2.410 180 L HA 0.506 4.845 4.340 -0.003 0.000 0.273 180 L C 0.612 177.561 176.870 0.131 0.000 1.152 180 L CA -0.051 54.851 54.840 0.103 0.000 0.855 180 L CB 0.858 42.984 42.059 0.111 0.000 1.129 180 L HN 0.581 nan 8.230 nan 0.000 0.463 181 S N 1.644 117.403 115.700 0.099 0.000 2.562 181 S HA 0.237 4.705 4.470 -0.003 0.000 0.274 181 S C 0.233 174.911 174.600 0.130 0.000 1.160 181 S CA -0.659 57.606 58.200 0.108 0.000 0.933 181 S CB 0.886 64.102 63.200 0.026 0.000 1.100 181 S HN 0.499 nan 8.310 nan 0.000 0.468 182 F N 3.845 123.815 119.950 0.033 0.000 2.202 182 F HA 0.005 4.530 4.527 -0.003 0.000 0.301 182 F C 1.091 176.893 175.800 0.004 0.000 1.082 182 F CA 2.080 60.094 58.000 0.023 0.000 1.313 182 F CB 0.103 39.121 39.000 0.030 0.000 1.024 182 F HN 0.711 nan 8.300 nan 0.000 0.495 183 D N 0.237 120.640 120.400 0.005 0.000 2.342 183 D HA 0.278 4.916 4.640 -0.003 0.000 0.221 183 D C 0.334 176.577 176.300 -0.095 0.000 1.101 183 D CA 0.322 54.275 54.000 -0.079 0.000 0.837 183 D CB 0.143 40.959 40.800 0.027 0.000 0.938 183 D HN 0.233 nan 8.370 nan 0.000 0.508 184 A N 1.074 123.837 122.820 -0.095 0.000 2.281 184 A HA 0.601 4.919 4.320 -0.003 0.000 0.329 184 A C -2.408 175.119 177.584 -0.096 0.000 1.122 184 A CA -1.700 50.292 52.037 -0.075 0.000 0.850 184 A CB 0.488 19.459 19.000 -0.048 0.000 1.207 184 A HN -0.111 nan 8.150 nan 0.000 0.495 185 P HA 0.176 nan 4.420 nan 0.000 0.263 185 P C -0.465 176.796 177.300 -0.065 0.000 1.195 185 P CA 0.108 63.170 63.100 -0.062 0.000 0.762 185 P CB 0.345 32.029 31.700 -0.026 0.000 0.799 186 V N 5.212 125.078 119.914 -0.079 0.000 2.715 186 V HA 0.157 4.275 4.120 -0.003 0.000 0.299 186 V C 0.795 176.869 176.094 -0.035 0.000 1.054 186 V CA 0.348 62.607 62.300 -0.068 0.000 1.077 186 V CB 0.018 31.791 31.823 -0.084 0.000 0.972 186 V HN 0.412 nan 8.190 nan 0.000 0.484 187 I N 1.556 122.108 120.570 -0.031 0.000 2.828 187 I HA 0.653 4.821 4.170 -0.003 0.000 0.302 187 I C -0.322 175.784 176.117 -0.018 0.000 1.101 187 I CA -1.117 60.178 61.300 -0.008 0.000 1.031 187 I CB 1.918 39.906 38.000 -0.021 0.000 1.231 187 I HN 0.483 nan 8.210 nan 0.000 0.427 188 R N 3.396 123.897 120.500 0.001 0.000 2.196 188 R HA 0.418 4.756 4.340 -0.003 0.000 0.340 188 R C 0.174 176.448 176.300 -0.043 0.000 1.043 188 R CA -0.387 55.699 56.100 -0.025 0.000 0.883 188 R CB 1.305 31.598 30.300 -0.012 0.000 1.078 188 R HN 0.813 nan 8.270 nan 0.000 0.462 189 V N 4.300 124.124 119.914 -0.150 0.000 2.332 189 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 189 V C 1.952 177.925 176.094 -0.202 0.000 1.055 189 V CA 1.764 63.886 62.300 -0.297 0.000 1.038 189 V CB -0.456 30.969 31.823 -0.663 0.000 0.651 189 V HN 0.762 nan 8.190 nan 0.000 0.450 190 Q N 0.192 119.897 119.800 -0.157 0.000 2.061 190 Q HA -0.216 4.123 4.340 -0.003 0.000 0.204 190 Q C 2.024 177.990 176.000 -0.056 0.000 0.984 190 Q CA 2.136 57.868 55.803 -0.118 0.000 0.846 190 Q CB -0.442 28.250 28.738 -0.078 0.000 0.902 190 Q HN 0.647 nan 8.270 nan 0.000 0.421 191 D N -0.798 119.590 120.400 -0.020 0.000 2.117 191 D HA -0.168 4.471 4.640 -0.003 0.000 0.198 191 D C 1.568 177.882 176.300 0.022 0.000 0.982 191 D CA 0.918 54.922 54.000 0.006 0.000 0.828 191 D CB -0.480 40.331 40.800 0.019 0.000 0.967 191 D HN 0.268 nan 8.370 nan 0.000 0.464 192 Y N 0.918 121.182 120.300 -0.060 0.000 2.315 192 Y HA -0.130 4.418 4.550 -0.003 0.000 0.288 192 Y C 2.019 177.916 175.900 -0.005 0.000 1.154 192 Y CA 1.131 59.215 58.100 -0.026 0.000 1.229 192 Y CB -0.061 38.383 38.460 -0.027 0.000 0.980 192 Y HN -0.035 nan 8.280 nan 0.000 0.540 193 I N -0.905 119.677 120.570 0.020 0.000 2.731 193 I HA -0.140 4.028 4.170 -0.003 0.000 0.260 193 I C 1.775 177.924 176.117 0.054 0.000 1.138 193 I CA 0.707 62.016 61.300 0.013 0.000 1.461 193 I CB -0.223 37.695 38.000 -0.136 0.000 1.128 193 I HN 0.062 nan 8.210 nan 0.000 0.438 194 E N 1.436 121.655 120.200 0.031 0.000 2.401 194 E HA -0.228 4.120 4.350 -0.003 0.000 0.199 194 E C 1.770 178.387 176.600 0.028 0.000 1.023 194 E CA 0.817 57.254 56.400 0.062 0.000 0.859 194 E CB 0.017 29.742 29.700 0.041 0.000 0.780 194 E HN 0.498 nan 8.360 nan 0.000 0.523 195 K N 0.316 120.697 120.400 -0.032 0.000 2.459 195 K HA 0.031 4.349 4.320 -0.003 0.000 0.193 195 K C 0.309 176.884 176.600 -0.041 0.000 1.030 195 K CA 0.140 56.390 56.287 -0.062 0.000 1.026 195 K CB 0.126 32.539 32.500 -0.144 0.000 0.809 195 K HN 0.002 nan 8.250 nan 0.000 0.504 196 L N 3.398 124.624 121.223 0.005 0.000 2.410 196 L HA 0.095 4.434 4.340 -0.003 0.000 0.273 196 L C -0.431 176.472 176.870 0.054 0.000 1.144 196 L CA -0.520 54.348 54.840 0.047 0.000 0.863 196 L CB 0.340 42.482 42.059 0.138 0.000 1.140 196 L HN 0.151 nan 8.230 nan 0.000 0.463 197 D N 1.887 122.307 120.400 0.034 0.000 2.548 197 D HA -0.101 4.537 4.640 -0.003 0.000 0.231 197 D C 0.841 177.155 176.300 0.024 0.000 1.142 197 D CA 0.290 54.305 54.000 0.024 0.000 0.866 197 D CB 0.556 41.368 40.800 0.019 0.000 1.190 197 D HN 0.427 nan 8.370 nan 0.000 0.469 198 D N 0.824 121.228 120.400 0.006 0.000 2.384 198 D HA -0.122 4.516 4.640 -0.003 0.000 0.222 198 D C 0.574 176.853 176.300 -0.035 0.000 0.976 198 D CA 0.876 54.866 54.000 -0.017 0.000 0.915 198 D CB 0.094 40.880 40.800 -0.022 0.000 0.896 198 D HN 0.521 nan 8.370 nan 0.000 0.523 199 D N -0.535 119.856 120.400 -0.014 0.000 2.599 199 D HA 0.018 4.656 4.640 -0.003 0.000 0.249 199 D C 0.019 176.321 176.300 0.005 0.000 1.313 199 D CA -0.257 53.733 54.000 -0.017 0.000 0.815 199 D CB -0.189 40.604 40.800 -0.011 0.000 1.077 199 D HN 0.097 nan 8.370 nan 0.000 0.492 200 E N 0.445 120.660 120.200 0.025 0.000 2.191 200 E HA 0.414 4.763 4.350 -0.003 0.000 0.263 200 E C -0.788 175.873 176.600 0.102 0.000 0.881 200 E CA -0.480 55.954 56.400 0.057 0.000 0.757 200 E CB 1.496 31.233 29.700 0.061 0.000 1.147 200 E HN -0.114 nan 8.360 nan 0.000 0.414 201 S N 2.823 118.590 115.700 0.111 0.000 2.661 201 S HA 0.455 4.923 4.470 -0.003 0.000 0.265 201 S C -0.439 174.289 174.600 0.212 0.000 1.225 201 S CA -0.545 57.757 58.200 0.170 0.000 0.986 201 S CB 0.688 63.966 63.200 0.131 0.000 1.008 201 S HN 0.555 nan 8.310 nan 0.000 0.565 202 I N 0.771 121.495 120.570 0.256 0.000 2.478 202 I HA 0.430 4.598 4.170 -0.003 0.000 0.287 202 I C -1.212 174.987 176.117 0.136 0.000 1.042 202 I CA -0.496 60.944 61.300 0.232 0.000 1.067 202 I CB 1.032 39.222 38.000 0.317 0.000 1.233 202 I HN 0.649 nan 8.210 nan 0.000 0.431 203 C N 7.984 127.330 119.300 0.077 0.000 2.298 203 C HA 0.834 5.293 4.460 -0.003 0.000 0.323 203 C C -0.700 174.215 174.990 -0.125 0.000 1.284 203 C CA -0.311 58.674 59.018 -0.054 0.000 1.577 203 C CB 0.197 27.892 27.740 -0.075 0.000 2.249 203 C HN 0.566 nan 8.230 nan 0.000 0.497 204 V N 6.692 126.435 119.914 -0.285 0.000 2.417 204 V HA 0.479 4.597 4.120 -0.003 0.000 0.291 204 V C -0.510 175.413 176.094 -0.285 0.000 1.024 204 V CA -0.287 61.831 62.300 -0.303 0.000 0.861 204 V CB 1.198 32.643 31.823 -0.631 0.000 0.985 204 V HN 0.757 nan 8.190 nan 0.000 0.436 205 F N 3.564 123.521 119.950 0.012 0.000 2.391 205 F HA 0.568 5.093 4.527 -0.003 0.000 0.359 205 F C 0.186 176.091 175.800 0.174 0.000 1.122 205 F CA -0.636 57.445 58.000 0.135 0.000 1.120 205 F CB 1.607 40.791 39.000 0.308 0.000 1.142 205 F HN 0.195 nan 8.300 nan 0.000 0.483 206 V N 2.604 122.616 119.914 0.163 0.000 2.435 206 V HA 0.526 4.644 4.120 -0.003 0.000 0.290 206 V C 0.484 176.448 176.094 -0.217 0.000 1.030 206 V CA -1.047 61.289 62.300 0.061 0.000 0.881 206 V CB 1.615 33.431 31.823 -0.013 0.000 0.983 206 V HN 0.880 nan 8.190 nan 0.000 0.445 207 G N 3.103 111.686 108.800 -0.361 0.000 2.396 207 G HA2 0.434 4.392 3.960 -0.003 0.000 0.292 207 G HA3 0.434 4.392 3.960 -0.003 0.000 0.292 207 G C 0.495 175.244 174.900 -0.252 0.000 1.106 207 G CA 0.124 44.816 45.100 -0.679 0.000 1.055 207 G HN 1.122 nan 8.290 nan 0.000 0.424 208 A N 4.854 127.545 122.820 -0.215 0.000 3.051 208 A HA 0.543 4.861 4.320 -0.003 0.000 0.257 208 A C 0.677 178.226 177.584 -0.059 0.000 1.785 208 A CA -0.158 51.824 52.037 -0.092 0.000 1.420 208 A CB -0.803 18.165 19.000 -0.053 0.000 1.063 208 A HN 0.937 nan 8.150 nan 0.000 0.630 209 M N -2.235 117.333 119.600 -0.053 0.000 2.721 209 M HA 0.694 5.172 4.480 -0.003 0.000 0.271 209 M C 0.075 176.368 176.300 -0.012 0.000 1.259 209 M CA -0.175 55.110 55.300 -0.026 0.000 0.835 209 M CB 1.446 34.028 32.600 -0.029 0.000 1.689 209 M HN 0.149 nan 8.290 nan 0.000 0.470 210 A N 0.737 123.554 122.820 -0.005 0.000 1.975 210 A HA 0.249 4.567 4.320 -0.003 0.000 0.215 210 A C 0.928 178.510 177.584 -0.003 0.000 1.170 210 A CA 1.231 53.263 52.037 -0.008 0.000 0.656 210 A CB 0.098 19.092 19.000 -0.011 0.000 0.821 210 A HN 0.865 nan 8.150 nan 0.000 0.449 211 R N -3.582 116.925 120.500 0.011 0.000 2.741 211 R HA 0.581 4.919 4.340 -0.003 0.000 0.274 211 R C -0.342 175.986 176.300 0.047 0.000 1.029 211 R CA -0.282 55.830 56.100 0.021 0.000 0.880 211 R CB 0.262 30.567 30.300 0.008 0.000 1.264 211 R HN 1.188 nan 8.270 nan 0.000 0.465 212 G N 0.814 109.650 108.800 0.061 0.000 2.317 212 G HA2 0.074 4.033 3.960 -0.003 0.000 0.445 212 G HA3 0.074 4.033 3.960 -0.003 0.000 0.445 212 G C -1.662 173.301 174.900 0.106 0.000 1.486 212 G CA -1.165 43.986 45.100 0.085 0.000 0.991 212 G HN 0.431 nan 8.290 nan 0.000 0.660 213 K N 0.606 121.058 120.400 0.086 0.000 2.382 213 K HA 0.191 4.509 4.320 -0.003 0.000 0.275 213 K C -0.369 176.271 176.600 0.067 0.000 1.009 213 K CA -0.217 56.102 56.287 0.052 0.000 0.970 213 K CB 0.827 33.334 32.500 0.012 0.000 0.934 213 K HN 0.475 nan 8.250 nan 0.000 0.479 214 D N 2.302 122.684 120.400 -0.029 0.000 3.134 214 D HA -0.008 4.631 4.640 -0.003 0.000 0.248 214 D C 0.581 176.492 176.300 -0.649 0.000 1.273 214 D CA 0.083 53.929 54.000 -0.256 0.000 0.904 214 D CB -0.203 40.534 40.800 -0.104 0.000 1.089 214 D HN 0.439 nan 8.370 nan 0.000 0.478 215 N N 0.003 118.387 118.700 -0.527 0.000 2.238 215 N HA -0.060 4.678 4.740 -0.003 0.000 0.235 215 N C 0.874 176.133 175.510 -0.418 0.000 1.209 215 N CA -0.464 52.319 53.050 -0.445 0.000 0.879 215 N CB -0.769 37.588 38.487 -0.217 0.000 1.136 215 N HN 0.075 nan 8.380 nan 0.000 0.517 216 F N -0.886 119.011 119.950 -0.088 0.000 2.664 216 F HA 0.413 4.938 4.527 -0.003 0.000 0.297 216 F C 1.147 176.827 175.800 -0.199 0.000 1.164 216 F CA 0.032 57.976 58.000 -0.095 0.000 1.472 216 F CB -0.399 38.587 39.000 -0.022 0.000 1.108 216 F HN 0.212 nan 8.300 nan 0.000 0.596 217 A N -1.086 121.516 122.820 -0.362 0.000 2.631 217 A HA 0.202 4.520 4.320 -0.003 0.000 0.258 217 A C 1.071 178.334 177.584 -0.535 0.000 1.027 217 A CA -0.147 51.574 52.037 -0.527 0.000 1.015 217 A CB -0.631 17.938 19.000 -0.720 0.000 1.206 217 A HN 0.108 nan 8.150 nan 0.000 0.556 218 D N 1.701 121.849 120.400 -0.421 0.000 2.172 218 D HA -0.219 4.419 4.640 -0.003 0.000 0.196 218 D C 2.003 178.135 176.300 -0.279 0.000 0.999 218 D CA 1.745 55.562 54.000 -0.305 0.000 0.856 218 D CB 0.129 40.785 40.800 -0.239 0.000 0.934 218 D HN 0.763 nan 8.370 nan 0.000 0.453 219 E N -0.302 119.659 120.200 -0.398 0.000 2.418 219 E HA -0.178 4.170 4.350 -0.003 0.000 0.197 219 E C 0.925 177.392 176.600 -0.222 0.000 1.026 219 E CA 0.880 57.068 56.400 -0.353 0.000 0.862 219 E CB -0.286 29.145 29.700 -0.449 0.000 0.799 219 E HN 0.417 nan 8.360 nan 0.000 0.518 220 Y N 0.818 121.025 120.300 -0.156 0.000 2.581 220 Y HA 0.166 4.715 4.550 -0.003 0.000 0.271 220 Y C 1.474 177.333 175.900 -0.068 0.000 1.100 220 Y CA -0.496 57.537 58.100 -0.111 0.000 1.281 220 Y CB -0.122 38.250 38.460 -0.147 0.000 1.237 220 Y HN -0.061 nan 8.280 nan 0.000 0.514 221 V N -0.928 118.993 119.914 0.012 0.000 2.834 221 V HA 0.271 4.389 4.120 -0.003 0.000 0.301 221 V C 0.779 176.902 176.094 0.048 0.000 1.066 221 V CA -0.560 61.769 62.300 0.048 0.000 1.052 221 V CB 1.389 33.204 31.823 -0.014 0.000 1.021 221 V HN 0.128 nan 8.190 nan 0.000 0.480 222 D N 1.786 122.238 120.400 0.086 0.000 2.213 222 D HA 0.079 4.717 4.640 -0.003 0.000 0.205 222 D C 0.704 177.042 176.300 0.063 0.000 0.961 222 D CA 1.540 55.587 54.000 0.078 0.000 0.853 222 D CB 0.526 41.391 40.800 0.107 0.000 0.967 222 D HN 0.982 nan 8.370 nan 0.000 0.496 223 E N -0.831 119.409 120.200 0.067 0.000 2.442 223 E HA 0.453 4.801 4.350 -0.003 0.000 0.278 223 E C -1.300 175.310 176.600 0.018 0.000 1.082 223 E CA -0.959 55.467 56.400 0.042 0.000 0.861 223 E CB 1.506 31.251 29.700 0.075 0.000 1.462 223 E HN -0.286 nan 8.360 nan 0.000 0.458 224 K N 0.635 121.030 120.400 -0.008 0.000 2.259 224 K HA 0.618 4.936 4.320 -0.003 0.000 0.252 224 K C -0.874 175.706 176.600 -0.032 0.000 0.936 224 K CA -0.923 55.348 56.287 -0.028 0.000 0.810 224 K CB 2.492 34.960 32.500 -0.055 0.000 1.143 224 K HN 0.464 nan 8.250 nan 0.000 0.427 225 V N -1.653 118.235 119.914 -0.044 0.000 2.876 225 V HA 0.816 4.935 4.120 -0.003 0.000 0.312 225 V C -0.054 176.023 176.094 -0.028 0.000 1.085 225 V CA -0.778 61.483 62.300 -0.064 0.000 0.945 225 V CB 1.687 33.414 31.823 -0.160 0.000 1.017 225 V HN 0.807 nan 8.190 nan 0.000 0.428 226 G N 1.252 110.027 108.800 -0.041 0.000 2.451 226 G HA2 0.599 4.557 3.960 -0.003 0.000 0.303 226 G HA3 0.599 4.557 3.960 -0.003 0.000 0.303 226 G C -0.051 174.849 174.900 0.000 0.000 1.166 226 G CA -0.740 44.346 45.100 -0.023 0.000 0.884 226 G HN 0.926 nan 8.290 nan 0.000 0.514 227 L N -0.219 121.033 121.223 0.047 0.000 2.781 227 L HA 0.334 4.672 4.340 -0.003 0.000 0.245 227 L C 0.949 177.856 176.870 0.062 0.000 1.118 227 L CA 0.195 55.070 54.840 0.058 0.000 0.918 227 L CB 0.820 42.944 42.059 0.109 0.000 1.246 227 L HN 0.517 nan 8.230 nan 0.000 0.526 228 S N -1.221 114.523 115.700 0.074 0.000 2.596 228 S HA 0.342 4.810 4.470 -0.003 0.000 0.270 228 S C -0.239 174.371 174.600 0.016 0.000 1.155 228 S CA -0.656 57.607 58.200 0.105 0.000 0.827 228 S CB 1.302 64.646 63.200 0.241 0.000 1.130 228 S HN 0.065 nan 8.310 nan 0.000 0.467 229 N N 0.657 119.294 118.700 -0.105 0.000 2.398 229 N HA 0.107 4.845 4.740 -0.003 0.000 0.188 229 N C -0.862 174.564 175.510 -0.140 0.000 1.122 229 N CA 0.553 53.441 53.050 -0.271 0.000 0.866 229 N CB 0.100 38.351 38.487 -0.393 0.000 0.970 229 N HN 0.526 nan 8.380 nan 0.000 0.462 230 Y N 1.229 121.703 120.300 0.291 0.000 2.387 230 Y HA 0.369 4.918 4.550 -0.002 0.000 0.336 230 Y C -1.930 174.197 175.900 0.378 0.000 1.067 230 Y CA -2.673 55.615 58.100 0.314 0.000 1.114 230 Y CB 0.777 39.317 38.460 0.132 0.000 1.208 230 Y HN -0.084 nan 8.280 nan 0.000 0.458 231 P HA 0.072 nan 4.420 nan 0.000 0.268 231 P C -0.758 176.579 177.300 0.063 0.000 1.205 231 P CA 0.365 63.359 63.100 -0.176 0.000 0.771 231 P CB 1.003 32.395 31.700 -0.513 0.000 0.858 232 L N 1.453 122.734 121.223 0.096 0.000 2.304 232 L HA 0.466 4.804 4.340 -0.003 0.000 0.268 232 L C 1.119 178.010 176.870 0.035 0.000 1.010 232 L CA -0.933 53.956 54.840 0.081 0.000 0.813 232 L CB 1.531 43.661 42.059 0.117 0.000 1.315 232 L HN 0.394 nan 8.230 nan 0.000 0.445 233 S N -0.251 115.462 115.700 0.021 0.000 2.646 233 S HA 0.452 4.920 4.470 -0.003 0.000 0.276 233 S C 0.869 175.477 174.600 0.013 0.000 1.222 233 S CA -0.140 58.063 58.200 0.005 0.000 1.014 233 S CB 1.702 64.895 63.200 -0.011 0.000 0.991 233 S HN 0.712 nan 8.310 nan 0.000 0.533 234 A N 1.984 124.805 122.820 0.001 0.000 1.892 234 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 234 A C 2.467 180.046 177.584 -0.008 0.000 1.188 234 A CA 2.273 54.309 52.037 -0.002 0.000 0.631 234 A CB -1.698 17.289 19.000 -0.022 0.000 0.822 234 A HN 0.982 nan 8.150 nan 0.000 0.447 235 S N -0.867 114.819 115.700 -0.023 0.000 2.359 235 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 235 S C 1.933 176.526 174.600 -0.011 0.000 1.039 235 S CA 1.843 60.024 58.200 -0.032 0.000 1.042 235 S CB -0.581 62.590 63.200 -0.048 0.000 0.915 235 S HN 0.330 nan 8.310 nan 0.000 0.439 236 V N 2.225 122.142 119.914 0.005 0.000 2.295 236 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 236 V C 2.829 178.952 176.094 0.048 0.000 1.049 236 V CA 1.824 64.139 62.300 0.027 0.000 1.024 236 V CB -1.455 30.387 31.823 0.031 0.000 0.648 236 V HN 0.627 nan 8.190 nan 0.000 0.447 237 A N -0.948 121.907 122.820 0.058 0.000 1.927 237 A HA -0.330 3.988 4.320 -0.003 0.000 0.220 237 A C 2.343 179.980 177.584 0.088 0.000 1.185 237 A CA 2.582 54.672 52.037 0.088 0.000 0.639 237 A CB -1.209 17.841 19.000 0.084 0.000 0.820 237 A HN 0.621 nan 8.150 nan 0.000 0.451 238 C N -0.299 119.021 119.300 0.033 0.000 2.466 238 C HA -0.044 4.414 4.460 -0.003 0.000 0.278 238 C C 3.347 178.317 174.990 -0.033 0.000 1.288 238 C CA 1.143 60.164 59.018 0.005 0.000 1.722 238 C CB -1.236 26.484 27.740 -0.033 0.000 2.017 238 C HN 0.783 nan 8.230 nan 0.000 0.488 239 S N 1.684 117.349 115.700 -0.059 0.000 2.345 239 S HA -0.222 4.246 4.470 -0.003 0.000 0.220 239 S C 1.713 176.224 174.600 -0.149 0.000 1.031 239 S CA 1.585 59.673 58.200 -0.187 0.000 0.996 239 S CB -0.513 62.680 63.200 -0.011 0.000 0.882 239 S HN 0.535 nan 8.310 nan 0.000 0.445 240 K N 1.175 121.595 120.400 0.032 0.000 2.077 240 K HA -0.119 4.199 4.320 -0.003 0.000 0.213 240 K C 1.724 178.330 176.600 0.010 0.000 1.051 240 K CA 1.762 58.087 56.287 0.063 0.000 0.929 240 K CB -0.775 31.776 32.500 0.084 0.000 0.715 240 K HN 0.393 nan 8.250 nan 0.000 0.451 241 F N -0.165 119.737 119.950 -0.080 0.000 2.206 241 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 241 F C 2.194 177.907 175.800 -0.146 0.000 1.090 241 F CA 1.166 59.108 58.000 -0.097 0.000 1.323 241 F CB -0.193 38.756 39.000 -0.085 0.000 1.028 241 F HN 0.107 nan 8.300 nan 0.000 0.492 242 C N -0.458 118.836 119.300 -0.010 0.000 2.432 242 C HA -0.203 4.255 4.460 -0.003 0.000 0.277 242 C C 2.640 177.541 174.990 -0.147 0.000 1.249 242 C CA 0.981 59.922 59.018 -0.128 0.000 1.725 242 C CB -1.402 26.183 27.740 -0.258 0.000 2.028 242 C HN 0.448 nan 8.230 nan 0.000 0.477 243 H N 0.089 119.134 119.070 -0.041 0.000 2.545 243 H HA 0.028 4.582 4.556 -0.003 0.000 0.282 243 H C 2.304 177.565 175.328 -0.112 0.000 1.020 243 H CA 1.324 57.337 56.048 -0.058 0.000 1.243 243 H CB -0.752 28.988 29.762 -0.036 0.000 1.377 243 H HN 0.587 nan 8.280 nan 0.000 0.581 244 G N 0.284 109.021 108.800 -0.105 0.000 2.404 244 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.213 244 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.213 244 G C 1.979 176.702 174.900 -0.294 0.000 1.189 244 G CA 0.792 45.756 45.100 -0.227 0.000 0.796 244 G HN 0.467 nan 8.290 nan 0.000 0.532 245 A N 1.034 123.621 122.820 -0.388 0.000 1.902 245 A HA -0.041 4.278 4.320 -0.003 0.000 0.217 245 A C 2.116 179.494 177.584 -0.345 0.000 1.181 245 A CA 2.040 53.716 52.037 -0.602 0.000 0.623 245 A CB -0.488 18.114 19.000 -0.663 0.000 0.818 245 A HN 0.440 nan 8.150 nan 0.000 0.443 246 E N -0.297 119.834 120.200 -0.115 0.000 2.085 246 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 246 E C 1.616 178.239 176.600 0.038 0.000 0.994 246 E CA 1.385 57.805 56.400 0.033 0.000 0.801 246 E CB -0.206 29.550 29.700 0.093 0.000 0.743 246 E HN 0.569 nan 8.360 nan 0.000 0.453 247 D N -0.019 120.375 120.400 -0.010 0.000 2.084 247 D HA -0.127 4.511 4.640 -0.003 0.000 0.194 247 D C 1.799 178.106 176.300 0.011 0.000 0.990 247 D CA 1.559 55.557 54.000 -0.003 0.000 0.826 247 D CB -0.241 40.541 40.800 -0.030 0.000 0.971 247 D HN 0.191 nan 8.370 nan 0.000 0.453 248 A N -0.523 122.268 122.820 -0.048 0.000 2.014 248 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 248 A C 1.200 178.915 177.584 0.219 0.000 1.163 248 A CA 0.611 52.652 52.037 0.006 0.000 0.652 248 A CB -0.520 18.409 19.000 -0.118 0.000 0.808 248 A HN 0.259 nan 8.150 nan 0.000 0.449 249 W N -0.677 120.635 121.300 0.020 0.000 3.239 249 W HA 0.299 4.958 4.660 -0.003 0.000 0.348 249 W C 0.350 176.881 176.519 0.020 0.000 1.183 249 W CA -0.556 56.803 57.345 0.022 0.000 1.819 249 W CB -0.878 28.600 29.460 0.031 0.000 1.091 249 W HN 0.482 nan 8.180 nan 0.000 0.629 250 N N 1.246 120.078 118.700 0.220 0.000 2.699 250 N HA -0.190 4.548 4.740 -0.003 0.000 0.257 250 N C -1.028 174.556 175.510 0.123 0.000 1.077 250 N CA 0.562 53.691 53.050 0.132 0.000 0.702 250 N CB -1.433 37.116 38.487 0.103 0.000 0.886 250 N HN 0.052 nan 8.380 nan 0.000 0.549 251 I N 1.523 122.166 120.570 0.122 0.000 2.389 251 I HA 0.370 4.538 4.170 -0.003 0.000 0.288 251 I C 0.258 176.421 176.117 0.076 0.000 0.999 251 I CA -0.798 60.566 61.300 0.107 0.000 1.129 251 I CB 1.495 39.578 38.000 0.139 0.000 1.288 251 I HN 0.042 nan 8.210 nan 0.000 0.444 252 L N 0.000 121.259 121.223 0.059 0.000 2.949 252 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 252 L CA 0.000 54.865 54.840 0.043 0.000 0.813 252 L CB 0.000 42.077 42.059 0.030 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502