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 2vis_1_C DATA FIRST_RESID 43 DATA SEQUENCE VQSSSTGKIc NNPHRILDGI DcTLIDALLG DPHcDVFQNE TWDLFVERSK DATA SEQUENCE AFSNcYPYDV PDYASLRSLV ASSGTLEFIT EGFTWTGVIQ NGGSNAcKRG DATA SEQUENCE PGSGFFSRLN WLTKSGSTYP VLNVTMPNND NFDKLYIWGI HHPSTNQEQT DATA SEQUENCE SLYVQASGRV TVSTRRSQQT IIPNIGSRPW VRGLSSRISI YWTIVKPGDV DATA SEQUENCE LVINSNGNLI APRGYFKMRT GKSSIMRSDA PIDTcISEcI TPNGSIPNDK DATA SEQUENCE PFQNVNKITY GAcPKYV 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 43 V HA 0.000 nan 4.120 nan 0.000 0.244 43 V C 0.000 176.142 176.094 0.079 0.000 1.182 43 V CA 0.000 62.361 62.300 0.101 0.000 1.235 43 V CB 0.000 31.863 31.823 0.066 0.000 1.184 44 Q N 2.350 122.205 119.800 0.091 0.000 2.294 44 Q HA 0.728 5.068 4.340 0.000 0.000 0.257 44 Q C 0.298 176.344 176.000 0.078 0.000 0.955 44 Q CA 0.819 56.666 55.803 0.073 0.000 0.936 44 Q CB 1.431 30.212 28.738 0.071 0.000 1.188 44 Q HN 1.315 nan 8.270 nan 0.000 0.420 45 S N 1.588 117.326 115.700 0.062 0.000 2.794 45 S HA 0.518 4.988 4.470 0.000 0.000 0.244 45 S C -0.978 173.653 174.600 0.051 0.000 1.045 45 S CA -0.269 57.968 58.200 0.062 0.000 1.114 45 S CB -0.303 62.927 63.200 0.050 0.000 1.085 45 S HN 0.555 nan 8.310 nan 0.000 0.488 46 S N -0.140 115.590 115.700 0.050 0.000 2.556 46 S HA 0.726 5.196 4.470 0.000 0.000 0.280 46 S C -0.874 173.750 174.600 0.039 0.000 1.141 46 S CA -0.642 57.582 58.200 0.040 0.000 0.883 46 S CB 1.387 64.607 63.200 0.033 0.000 1.103 46 S HN 0.318 nan 8.310 nan 0.000 0.453 47 S N 0.553 116.274 115.700 0.035 0.000 2.607 47 S HA 0.673 5.143 4.470 0.000 0.000 0.303 47 S C 1.290 175.907 174.600 0.028 0.000 1.086 47 S CA 0.032 58.252 58.200 0.033 0.000 0.995 47 S CB 1.185 64.404 63.200 0.032 0.000 1.084 47 S HN 0.962 nan 8.310 nan 0.000 0.507 48 T N 1.519 116.090 114.554 0.028 0.000 2.708 48 T HA 0.219 4.569 4.350 0.000 0.000 0.266 48 T C 1.542 176.255 174.700 0.022 0.000 1.037 48 T CA 1.281 63.395 62.100 0.024 0.000 1.146 48 T CB -0.805 68.079 68.868 0.025 0.000 0.865 48 T HN 1.577 nan 8.240 nan 0.000 0.435 49 G N 0.836 109.649 108.800 0.023 0.000 2.421 49 G HA2 -0.097 3.863 3.960 0.000 0.000 0.188 49 G HA3 -0.097 3.863 3.960 0.000 0.000 0.188 49 G C 0.009 174.921 174.900 0.020 0.000 1.001 49 G CA -0.249 44.864 45.100 0.020 0.000 0.693 49 G HN 0.629 nan 8.290 nan 0.000 0.479 50 K N -0.079 120.334 120.400 0.022 0.000 2.245 50 K HA 0.838 5.158 4.320 0.000 0.000 0.234 50 K C -0.521 176.096 176.600 0.029 0.000 1.021 50 K CA -0.920 55.380 56.287 0.022 0.000 0.898 50 K CB 1.963 34.475 32.500 0.020 0.000 1.163 50 K HN 0.085 nan 8.250 nan 0.000 0.459 51 I N 1.598 122.185 120.570 0.029 0.000 2.382 51 I HA 0.181 4.351 4.170 0.000 0.000 0.286 51 I C -0.588 175.556 176.117 0.046 0.000 1.002 51 I CA -0.874 60.451 61.300 0.041 0.000 1.135 51 I CB 1.412 39.429 38.000 0.029 0.000 1.288 51 I HN 0.590 nan 8.210 nan 0.000 0.448 52 c N 5.556 124.192 118.600 0.061 0.000 2.632 52 c HA 0.011 4.581 4.570 0.000 0.000 0.415 52 c C 2.015 176.146 174.090 0.068 0.000 1.332 52 c CA -0.654 55.710 56.329 0.058 0.000 1.874 52 c CB -0.218 42.327 42.510 0.057 0.000 2.596 52 c HN 0.822 nan 8.230 nan 0.000 0.590 53 N N 2.767 121.495 118.700 0.048 0.000 2.453 53 N HA -0.104 4.636 4.740 0.000 0.000 0.183 53 N C -0.021 175.521 175.510 0.053 0.000 1.041 53 N CA 1.177 54.255 53.050 0.047 0.000 0.900 53 N CB -0.184 38.320 38.487 0.027 0.000 0.961 53 N HN 0.649 nan 8.380 nan 0.000 0.443 54 N N 0.184 118.910 118.700 0.044 0.000 2.272 54 N HA 0.281 5.021 4.740 0.000 0.000 0.305 54 N C -2.287 173.229 175.510 0.011 0.000 1.103 54 N CA -1.277 51.785 53.050 0.019 0.000 0.791 54 N CB 2.946 41.434 38.487 0.001 0.000 1.356 54 N HN 0.026 nan 8.380 nan 0.000 0.486 55 P HA 0.142 nan 4.420 nan 0.000 0.267 55 P C -0.618 176.597 177.300 -0.142 0.000 1.289 55 P CA 0.282 63.299 63.100 -0.138 0.000 0.866 55 P CB 0.343 31.917 31.700 -0.210 0.000 1.309 56 H N 0.405 119.539 119.070 0.107 0.000 2.525 56 H HA 0.368 4.924 4.556 -0.000 0.000 0.339 56 H C 0.616 176.006 175.328 0.102 0.000 1.109 56 H CA -0.509 55.629 56.048 0.150 0.000 1.352 56 H CB 0.671 30.614 29.762 0.301 0.000 1.461 56 H HN -0.210 nan 8.280 nan 0.000 0.533 57 R N 3.233 123.858 120.500 0.209 0.000 2.435 57 R HA 0.112 4.452 4.340 0.000 0.000 0.325 57 R C -1.127 175.263 176.300 0.149 0.000 1.149 57 R CA 0.205 56.390 56.100 0.140 0.000 0.995 57 R CB -0.898 29.471 30.300 0.114 0.000 1.008 57 R HN 0.610 nan 8.270 nan 0.000 0.470 58 I N 5.890 126.525 120.570 0.107 0.000 2.297 58 I HA 0.147 4.317 4.170 0.000 0.000 0.291 58 I C -0.623 175.491 176.117 -0.006 0.000 1.033 58 I CA -1.025 60.304 61.300 0.049 0.000 1.253 58 I CB 1.142 39.163 38.000 0.035 0.000 1.396 58 I HN 0.469 nan 8.210 nan 0.000 0.476 59 L N 7.740 128.924 121.223 -0.065 0.000 2.255 59 L HA 0.358 4.698 4.340 0.000 0.000 0.289 59 L C -0.234 176.333 176.870 -0.506 0.000 1.046 59 L CA -0.013 54.697 54.840 -0.217 0.000 0.816 59 L CB 0.788 42.729 42.059 -0.197 0.000 1.197 59 L HN 0.407 nan 8.230 nan 0.000 0.427 60 D N 3.089 123.311 120.400 -0.297 0.000 2.277 60 D HA 0.273 4.913 4.640 0.000 0.000 0.249 60 D C 1.026 177.143 176.300 -0.305 0.000 1.134 60 D CA 0.160 53.985 54.000 -0.293 0.000 0.863 60 D CB 1.933 42.663 40.800 -0.117 0.000 1.143 60 D HN 0.703 nan 8.370 nan 0.000 0.458 61 G N 3.934 112.425 108.800 -0.515 0.000 2.813 61 G HA2 0.033 3.993 3.960 0.000 0.000 0.209 61 G HA3 0.033 3.993 3.960 0.000 0.000 0.209 61 G C 1.302 176.156 174.900 -0.077 0.000 1.150 61 G CA 0.125 44.919 45.100 -0.509 0.000 0.785 61 G HN 0.602 nan 8.290 nan 0.000 0.535 62 I N 1.520 122.084 120.570 -0.010 0.000 4.907 62 I HA -0.322 3.848 4.170 0.000 0.000 0.038 62 I C 1.328 177.462 176.117 0.029 0.000 0.635 62 I CA 2.139 63.467 61.300 0.046 0.000 0.207 62 I CB -1.704 36.360 38.000 0.107 0.000 0.320 62 I HN 0.479 nan 8.210 nan 0.000 0.150 63 D N 2.340 122.770 120.400 0.049 0.000 2.358 63 D HA 0.239 4.879 4.640 0.000 0.000 0.224 63 D C 0.125 176.329 176.300 -0.159 0.000 1.123 63 D CA -0.072 53.950 54.000 0.035 0.000 0.833 63 D CB -0.348 40.585 40.800 0.222 0.000 0.946 63 D HN 0.413 nan 8.370 nan 0.000 0.505 64 c N 0.917 119.378 118.600 -0.232 0.000 2.417 64 c HA 0.739 5.309 4.570 0.000 0.000 0.324 64 c C 0.730 174.668 174.090 -0.253 0.000 1.240 64 c CA -0.594 55.520 56.329 -0.358 0.000 1.632 64 c CB 1.173 43.387 42.510 -0.493 0.000 2.241 64 c HN 0.466 nan 8.230 nan 0.000 0.499 65 T N 0.455 114.891 114.554 -0.197 0.000 2.810 65 T HA 0.350 4.700 4.350 0.000 0.000 0.277 65 T C 1.220 175.706 174.700 -0.358 0.000 0.973 65 T CA -0.626 61.367 62.100 -0.179 0.000 0.949 65 T CB 0.540 69.353 68.868 -0.092 0.000 1.075 65 T HN 0.569 nan 8.240 nan 0.000 0.537 66 L N 0.044 120.912 121.223 -0.592 0.000 1.948 66 L HA -0.067 4.273 4.340 0.000 0.000 0.212 66 L C 2.646 179.195 176.870 -0.536 0.000 1.074 66 L CA 1.381 55.701 54.840 -0.865 0.000 0.753 66 L CB -0.491 40.936 42.059 -1.053 0.000 0.888 66 L HN 0.635 nan 8.230 nan 0.000 0.432 67 I N 0.070 120.366 120.570 -0.457 0.000 2.229 67 I HA -0.378 3.792 4.170 0.000 0.000 0.250 67 I C 2.139 178.069 176.117 -0.310 0.000 1.096 67 I CA 1.643 62.701 61.300 -0.404 0.000 1.358 67 I CB -1.363 36.367 38.000 -0.451 0.000 1.047 67 I HN 0.436 nan 8.210 nan 0.000 0.422 68 D N 0.779 121.049 120.400 -0.217 0.000 2.123 68 D HA -0.036 4.604 4.640 0.000 0.000 0.200 68 D C 2.291 178.482 176.300 -0.182 0.000 0.976 68 D CA 1.489 55.392 54.000 -0.163 0.000 0.831 68 D CB 0.083 40.838 40.800 -0.075 0.000 0.974 68 D HN 0.323 nan 8.370 nan 0.000 0.469 69 A N 0.753 123.434 122.820 -0.233 0.000 1.969 69 A HA -0.126 4.194 4.320 0.000 0.000 0.218 69 A C 2.143 179.659 177.584 -0.114 0.000 1.169 69 A CA 0.827 52.771 52.037 -0.155 0.000 0.635 69 A CB -0.575 18.264 19.000 -0.268 0.000 0.810 69 A HN 0.222 nan 8.150 nan 0.000 0.445 70 L N -0.147 120.937 121.223 -0.231 0.000 1.976 70 L HA -0.109 4.231 4.340 0.000 0.000 0.209 70 L C 2.312 179.090 176.870 -0.153 0.000 1.071 70 L CA 1.895 56.586 54.840 -0.249 0.000 0.746 70 L CB -0.558 41.240 42.059 -0.435 0.000 0.890 70 L HN 0.393 nan 8.230 nan 0.000 0.432 71 L N -0.165 120.887 121.223 -0.285 0.000 2.131 71 L HA 0.068 4.408 4.340 0.000 0.000 0.210 71 L C 1.193 177.964 176.870 -0.165 0.000 1.092 71 L CA 0.773 55.389 54.840 -0.374 0.000 0.759 71 L CB -0.915 40.611 42.059 -0.887 0.000 0.903 71 L HN 0.593 nan 8.230 nan 0.000 0.435 72 G N 0.798 109.554 108.800 -0.073 0.000 2.842 72 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 72 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 72 G C -0.384 174.608 174.900 0.154 0.000 1.135 72 G CA -0.334 44.794 45.100 0.047 0.000 1.048 72 G HN 0.246 nan 8.290 nan 0.000 0.530 73 D N 0.824 121.313 120.400 0.148 0.000 2.390 73 D HA 0.264 4.904 4.640 0.000 0.000 0.249 73 D C -0.263 176.148 176.300 0.185 0.000 1.144 73 D CA -1.604 52.528 54.000 0.220 0.000 0.880 73 D CB 1.317 42.249 40.800 0.219 0.000 1.182 73 D HN 0.106 nan 8.370 nan 0.000 0.451 74 P HA -0.216 nan 4.420 nan 0.000 0.219 74 P C 0.899 178.316 177.300 0.195 0.000 1.153 74 P CA 1.479 64.664 63.100 0.141 0.000 0.865 74 P CB -0.112 31.649 31.700 0.101 0.000 0.788 75 H N -2.362 116.732 119.070 0.040 0.000 2.536 75 H HA 0.200 4.756 4.556 0.000 0.000 0.276 75 H C 0.108 175.480 175.328 0.073 0.000 1.019 75 H CA 0.088 56.161 56.048 0.042 0.000 1.159 75 H CB -1.082 28.696 29.762 0.026 0.000 1.373 75 H HN 0.142 nan 8.280 nan 0.000 0.584 76 c N 0.378 118.965 118.600 -0.022 0.000 3.115 76 c HA 0.182 4.752 4.570 0.000 0.000 0.277 76 c C 1.377 175.558 174.090 0.152 0.000 1.460 76 c CA -0.603 55.776 56.329 0.082 0.000 1.789 76 c CB 0.042 42.543 42.510 -0.014 0.000 2.674 76 c HN 0.356 nan 8.230 nan 0.000 0.582 77 D N 2.074 122.526 120.400 0.085 0.000 2.263 77 D HA -0.112 4.528 4.640 0.000 0.000 0.208 77 D C 2.209 178.524 176.300 0.025 0.000 0.971 77 D CA 1.271 55.312 54.000 0.068 0.000 0.867 77 D CB 0.061 40.898 40.800 0.061 0.000 0.929 77 D HN 0.467 nan 8.370 nan 0.000 0.492 78 V N -1.523 118.357 119.914 -0.057 0.000 2.626 78 V HA -0.161 3.959 4.120 0.000 0.000 0.252 78 V C 1.775 177.683 176.094 -0.311 0.000 1.067 78 V CA 1.098 63.263 62.300 -0.226 0.000 1.081 78 V CB -1.149 30.434 31.823 -0.400 0.000 0.686 78 V HN -0.015 nan 8.190 nan 0.000 0.468 79 F N 0.560 120.512 119.950 0.003 0.000 2.804 79 F HA 0.239 4.766 4.527 -0.000 0.000 0.303 79 F C 1.491 177.344 175.800 0.089 0.000 1.154 79 F CA -0.178 57.844 58.000 0.037 0.000 1.401 79 F CB -0.647 38.368 39.000 0.025 0.000 1.106 79 F HN 0.204 nan 8.300 nan 0.000 0.568 80 Q N 1.104 121.006 119.800 0.170 0.000 2.263 80 Q HA -0.074 4.266 4.340 0.000 0.000 0.289 80 Q C 0.509 176.616 176.000 0.178 0.000 1.061 80 Q CA 0.195 56.102 55.803 0.175 0.000 0.927 80 Q CB 0.191 29.000 28.738 0.118 0.000 1.154 80 Q HN 0.237 nan 8.270 nan 0.000 0.378 81 N N 0.913 119.753 118.700 0.232 0.000 2.815 81 N HA -0.203 4.537 4.740 0.000 0.000 0.247 81 N C -0.360 175.274 175.510 0.208 0.000 1.030 81 N CA 1.350 54.525 53.050 0.209 0.000 0.881 81 N CB -0.682 37.888 38.487 0.138 0.000 1.134 81 N HN 0.648 nan 8.380 nan 0.000 0.582 82 E N -0.312 120.048 120.200 0.267 0.000 2.428 82 E HA 0.390 4.740 4.350 0.000 0.000 0.257 82 E C -0.061 176.759 176.600 0.366 0.000 1.197 82 E CA 0.438 57.016 56.400 0.297 0.000 0.974 82 E CB 0.562 30.483 29.700 0.369 0.000 0.976 82 E HN 0.142 nan 8.360 nan 0.000 0.463 83 T N 1.622 116.378 114.554 0.336 0.000 2.900 83 T HA 0.658 5.008 4.350 0.000 0.000 0.303 83 T C -1.839 173.021 174.700 0.266 0.000 1.142 83 T CA -0.426 61.767 62.100 0.154 0.000 1.007 83 T CB 0.314 69.190 68.868 0.013 0.000 1.156 83 T HN 0.565 nan 8.240 nan 0.000 0.490 84 W N 1.738 123.075 121.300 0.061 0.000 2.989 84 W HA 0.668 5.328 4.660 0.000 0.000 0.344 84 W C -0.651 175.876 176.519 0.013 0.000 1.233 84 W CA -0.742 56.625 57.345 0.037 0.000 1.187 84 W CB 0.228 29.718 29.460 0.049 0.000 1.443 84 W HN 0.382 nan 8.180 nan 0.000 0.573 85 D N 0.352 120.791 120.400 0.065 0.000 2.431 85 D HA 0.133 4.773 4.640 0.000 0.000 0.235 85 D C -0.441 175.773 176.300 -0.145 0.000 0.980 85 D CA 0.876 54.867 54.000 -0.015 0.000 0.912 85 D CB 0.749 41.643 40.800 0.157 0.000 1.056 85 D HN 0.249 nan 8.370 nan 0.000 0.494 86 L N 0.153 121.361 121.223 -0.023 0.000 2.436 86 L HA 0.456 4.796 4.340 0.000 0.000 0.268 86 L C -1.910 175.019 176.870 0.099 0.000 0.974 86 L CA -0.836 53.913 54.840 -0.151 0.000 0.826 86 L CB 2.149 43.864 42.059 -0.572 0.000 1.291 86 L HN -0.241 nan 8.230 nan 0.000 0.406 87 F N 5.936 125.759 119.950 -0.212 0.000 2.375 87 F HA 0.654 5.181 4.527 -0.000 0.000 0.361 87 F C -0.889 174.714 175.800 -0.328 0.000 1.117 87 F CA -0.769 56.923 58.000 -0.514 0.000 1.037 87 F CB 1.374 39.669 39.000 -1.176 0.000 1.192 87 F HN 0.236 nan 8.300 nan 0.000 0.452 88 V N 6.021 125.853 119.914 -0.137 0.000 2.406 88 V HA 0.250 4.370 4.120 0.000 0.000 0.272 88 V C -0.128 175.964 176.094 -0.003 0.000 1.043 88 V CA -0.674 61.596 62.300 -0.050 0.000 0.915 88 V CB 1.010 32.772 31.823 -0.103 0.000 0.988 88 V HN 0.626 nan 8.190 nan 0.000 0.466 89 E N 5.162 125.415 120.200 0.088 0.000 2.146 89 E HA 0.410 4.760 4.350 0.000 0.000 0.282 89 E C -0.329 176.277 176.600 0.010 0.000 0.989 89 E CA -0.779 55.667 56.400 0.077 0.000 0.799 89 E CB 1.486 31.206 29.700 0.034 0.000 1.088 89 E HN 0.472 nan 8.360 nan 0.000 0.397 90 R N 1.184 121.683 120.500 -0.003 0.000 2.517 90 R HA 0.258 4.598 4.340 0.000 0.000 0.250 90 R C 1.069 177.381 176.300 0.019 0.000 1.213 90 R CA -0.472 55.630 56.100 0.004 0.000 1.146 90 R CB 0.100 30.405 30.300 0.008 0.000 1.279 90 R HN 0.393 nan 8.270 nan 0.000 0.597 91 S N 0.593 116.310 115.700 0.028 0.000 2.404 91 S HA -0.023 4.447 4.470 0.000 0.000 0.223 91 S C 1.568 176.211 174.600 0.071 0.000 1.040 91 S CA 0.726 58.949 58.200 0.037 0.000 0.957 91 S CB 0.021 63.237 63.200 0.028 0.000 0.826 91 S HN 0.390 nan 8.310 nan 0.000 0.491 92 K N 2.244 122.697 120.400 0.088 0.000 2.117 92 K HA -0.136 4.184 4.320 0.000 0.000 0.215 92 K C 0.813 177.559 176.600 0.243 0.000 1.053 92 K CA 1.029 57.407 56.287 0.153 0.000 0.935 92 K CB -0.668 31.927 32.500 0.159 0.000 0.719 92 K HN 0.403 nan 8.250 nan 0.000 0.460 93 A N 1.574 124.492 122.820 0.163 0.000 2.355 93 A HA -0.044 4.276 4.320 0.000 0.000 0.309 93 A C -0.017 177.691 177.584 0.207 0.000 0.864 93 A CA 0.963 53.069 52.037 0.116 0.000 1.274 93 A CB -1.296 17.730 19.000 0.043 0.000 0.690 93 A HN 0.363 nan 8.150 nan 0.000 0.335 94 F N 0.899 120.940 119.950 0.151 0.000 2.591 94 F HA 0.767 5.294 4.527 0.000 0.000 0.309 94 F C 0.054 175.967 175.800 0.188 0.000 1.098 94 F CA -0.837 57.236 58.000 0.121 0.000 0.937 94 F CB 0.783 39.821 39.000 0.064 0.000 1.250 94 F HN 0.279 nan 8.300 nan 0.000 0.447 95 S N 1.156 116.975 115.700 0.198 0.000 2.661 95 S HA 0.418 4.888 4.470 0.000 0.000 0.265 95 S C -0.312 174.416 174.600 0.213 0.000 1.225 95 S CA -0.513 57.802 58.200 0.191 0.000 0.986 95 S CB 0.650 64.024 63.200 0.291 0.000 1.008 95 S HN 0.832 nan 8.310 nan 0.000 0.565 96 N N -0.810 117.980 118.700 0.150 0.000 2.971 96 N HA 0.183 4.923 4.740 0.000 0.000 0.193 96 N C -1.143 174.400 175.510 0.056 0.000 1.259 96 N CA -0.010 53.107 53.050 0.112 0.000 1.656 96 N CB 0.001 38.533 38.487 0.074 0.000 1.566 96 N HN 0.569 nan 8.380 nan 0.000 0.631 97 c N -0.343 118.297 118.600 0.067 0.000 3.258 97 c HA 0.504 5.074 4.570 0.000 0.000 0.376 97 c C -0.821 173.248 174.090 -0.035 0.000 1.869 97 c CA -0.729 55.555 56.329 -0.075 0.000 1.189 97 c CB -0.017 42.343 42.510 -0.249 0.000 2.230 97 c HN 0.403 nan 8.230 nan 0.000 0.432 98 Y N 2.841 122.932 120.300 -0.347 0.000 2.805 98 Y HA 0.214 4.764 4.550 -0.000 0.000 0.331 98 Y C -1.917 174.074 175.900 0.151 0.000 1.241 98 Y CA -0.152 57.868 58.100 -0.133 0.000 1.546 98 Y CB 0.307 38.584 38.460 -0.305 0.000 1.248 98 Y HN 0.411 nan 8.280 nan 0.000 0.559 99 P HA 0.017 nan 4.420 nan 0.000 0.262 99 P C -1.666 175.928 177.300 0.489 0.000 1.199 99 P CA 0.729 63.981 63.100 0.253 0.000 0.763 99 P CB -0.075 31.659 31.700 0.055 0.000 0.790 100 Y N 0.781 121.222 120.300 0.236 0.000 2.615 100 Y HA 0.747 5.297 4.550 -0.000 0.000 0.341 100 Y C -1.355 174.617 175.900 0.120 0.000 1.089 100 Y CA -1.926 56.298 58.100 0.206 0.000 1.049 100 Y CB 1.200 39.767 38.460 0.178 0.000 1.296 100 Y HN 0.374 nan 8.280 nan 0.000 0.470 101 D N -0.314 120.095 120.400 0.015 0.000 2.732 101 D HA 0.582 5.222 4.640 0.000 0.000 0.229 101 D C -1.804 174.513 176.300 0.028 0.000 1.152 101 D CA -0.874 53.058 54.000 -0.114 0.000 0.854 101 D CB 2.448 43.215 40.800 -0.055 0.000 1.590 101 D HN 0.498 nan 8.370 nan 0.000 0.468 102 V N 1.993 121.926 119.914 0.031 0.000 2.304 102 V HA 0.455 4.575 4.120 0.000 0.000 0.278 102 V C -2.210 173.881 176.094 -0.005 0.000 1.018 102 V CA -1.359 60.961 62.300 0.034 0.000 0.814 102 V CB 1.054 32.950 31.823 0.121 0.000 1.021 102 V HN 0.609 nan 8.190 nan 0.000 0.440 103 P HA 0.266 nan 4.420 nan 0.000 0.281 103 P C -0.057 177.183 177.300 -0.101 0.000 1.252 103 P CA 0.384 63.408 63.100 -0.125 0.000 0.778 103 P CB 0.979 32.557 31.700 -0.203 0.000 0.895 104 D N 1.476 121.878 120.400 0.003 0.000 2.956 104 D HA -0.247 4.393 4.640 0.000 0.000 0.223 104 D C -0.010 176.382 176.300 0.153 0.000 1.102 104 D CA 0.437 54.481 54.000 0.073 0.000 0.797 104 D CB -1.953 38.870 40.800 0.037 0.000 1.094 104 D HN 0.360 nan 8.370 nan 0.000 0.438 105 Y N 0.678 120.967 120.300 -0.019 0.000 2.092 105 Y HA 0.034 4.584 4.550 -0.000 0.000 0.282 105 Y C 2.381 178.255 175.900 -0.043 0.000 1.126 105 Y CA 2.731 60.808 58.100 -0.038 0.000 1.111 105 Y CB -0.918 37.500 38.460 -0.069 0.000 0.987 105 Y HN 0.188 nan 8.280 nan 0.000 0.489 106 A N -0.946 122.107 122.820 0.388 0.000 2.032 106 A HA -0.250 4.070 4.320 0.000 0.000 0.221 106 A C 2.486 180.115 177.584 0.075 0.000 1.165 106 A CA 2.265 54.433 52.037 0.217 0.000 0.645 106 A CB -1.248 17.823 19.000 0.118 0.000 0.807 106 A HN 0.562 nan 8.150 nan 0.000 0.453 107 S N -1.084 114.666 115.700 0.083 0.000 2.404 107 S HA 0.000 4.470 4.470 0.000 0.000 0.223 107 S C 1.931 176.519 174.600 -0.021 0.000 1.040 107 S CA 0.846 59.090 58.200 0.074 0.000 0.957 107 S CB -0.345 62.954 63.200 0.164 0.000 0.826 107 S HN 0.504 nan 8.310 nan 0.000 0.491 108 L N 2.304 123.492 121.223 -0.058 0.000 2.093 108 L HA -0.002 4.338 4.340 0.000 0.000 0.208 108 L C 2.586 179.183 176.870 -0.455 0.000 1.085 108 L CA 1.991 56.566 54.840 -0.443 0.000 0.755 108 L CB -1.104 40.706 42.059 -0.415 0.000 0.904 108 L HN 0.469 nan 8.230 nan 0.000 0.435 109 R N 0.298 120.570 120.500 -0.380 0.000 2.083 109 R HA -0.186 4.154 4.340 0.000 0.000 0.237 109 R C 2.455 178.594 176.300 -0.269 0.000 1.137 109 R CA 2.303 58.170 56.100 -0.388 0.000 0.951 109 R CB -0.407 29.695 30.300 -0.331 0.000 0.851 109 R HN 0.619 nan 8.270 nan 0.000 0.434 110 S N 0.937 116.533 115.700 -0.173 0.000 2.368 110 S HA -0.171 4.299 4.470 0.000 0.000 0.224 110 S C 2.188 176.711 174.600 -0.127 0.000 1.029 110 S CA 1.161 59.293 58.200 -0.113 0.000 0.988 110 S CB -0.669 62.498 63.200 -0.054 0.000 0.838 110 S HN 0.494 nan 8.310 nan 0.000 0.462 111 L N 1.051 122.159 121.223 -0.192 0.000 2.042 111 L HA -0.052 4.288 4.340 0.000 0.000 0.210 111 L C 2.505 179.254 176.870 -0.202 0.000 1.076 111 L CA 1.469 56.180 54.840 -0.214 0.000 0.749 111 L CB -0.374 41.465 42.059 -0.367 0.000 0.893 111 L HN 0.263 nan 8.230 nan 0.000 0.432 112 V N 0.038 119.797 119.914 -0.257 0.000 2.307 112 V HA -0.250 3.870 4.120 0.000 0.000 0.245 112 V C 2.812 178.910 176.094 0.006 0.000 1.045 112 V CA 1.591 63.779 62.300 -0.186 0.000 1.024 112 V CB -0.797 30.846 31.823 -0.300 0.000 0.651 112 V HN 0.603 nan 8.190 nan 0.000 0.449 113 A N -0.333 122.480 122.820 -0.013 0.000 1.948 113 A HA -0.257 4.063 4.320 0.000 0.000 0.220 113 A C 2.466 180.192 177.584 0.237 0.000 1.177 113 A CA 2.580 54.715 52.037 0.163 0.000 0.636 113 A CB -0.699 18.277 19.000 -0.040 0.000 0.815 113 A HN 0.540 nan 8.150 nan 0.000 0.449 114 S N -0.775 114.962 115.700 0.060 0.000 2.357 114 S HA -0.119 4.351 4.470 0.000 0.000 0.221 114 S C 2.255 176.828 174.600 -0.046 0.000 1.031 114 S CA 1.234 59.445 58.200 0.018 0.000 0.982 114 S CB -0.452 62.745 63.200 -0.005 0.000 0.853 114 S HN 0.654 nan 8.310 nan 0.000 0.458 115 S N 0.317 115.975 115.700 -0.069 0.000 2.423 115 S HA -0.111 4.359 4.470 0.000 0.000 0.238 115 S C 1.719 176.142 174.600 -0.296 0.000 1.028 115 S CA 1.512 59.637 58.200 -0.126 0.000 1.000 115 S CB -0.918 62.227 63.200 -0.092 0.000 0.797 115 S HN 0.873 nan 8.310 nan 0.000 0.487 116 G N -0.184 108.323 108.800 -0.487 0.000 2.196 116 G HA2 -0.267 3.693 3.960 0.000 0.000 0.268 116 G HA3 -0.267 3.693 3.960 0.000 0.000 0.268 116 G C 0.317 174.212 174.900 -1.675 0.000 0.975 116 G CA 1.054 45.316 45.100 -1.397 0.000 0.648 116 G HN 0.805 nan 8.290 nan 0.000 0.538 117 T N -1.251 112.804 114.554 -0.831 0.000 2.924 117 T HA 0.647 4.997 4.350 0.000 0.000 0.291 117 T C -0.007 174.702 174.700 0.014 0.000 1.045 117 T CA -0.490 61.390 62.100 -0.367 0.000 1.015 117 T CB 1.381 70.164 68.868 -0.142 0.000 1.103 117 T HN 0.420 nan 8.240 nan 0.000 0.496 118 L N 2.491 123.875 121.223 0.268 0.000 3.122 118 L HA 0.469 4.809 4.340 0.000 0.000 0.274 118 L C 0.571 177.730 176.870 0.483 0.000 1.222 118 L CA 0.090 55.177 54.840 0.411 0.000 1.028 118 L CB 0.026 42.369 42.059 0.474 0.000 1.386 118 L HN 0.751 nan 8.230 nan 0.000 0.578 119 E N 0.704 121.105 120.200 0.335 0.000 2.463 119 E HA -0.107 4.243 4.350 0.000 0.000 0.248 119 E C -0.834 175.920 176.600 0.257 0.000 1.106 119 E CA 0.041 56.589 56.400 0.247 0.000 0.946 119 E CB 0.106 29.879 29.700 0.122 0.000 0.971 119 E HN 0.165 nan 8.360 nan 0.000 0.478 120 F N 5.954 125.904 119.950 0.000 0.000 2.399 120 F HA 0.373 4.900 4.527 0.000 0.000 0.334 120 F C -0.543 175.069 175.800 -0.313 0.000 1.097 120 F CA -1.036 56.755 58.000 -0.348 0.000 1.076 120 F CB 0.763 39.487 39.000 -0.458 0.000 1.162 120 F HN 0.278 nan 8.300 nan 0.000 0.495 121 I N 5.349 125.046 120.570 -1.455 0.000 2.420 121 I HA 0.140 4.310 4.170 0.000 0.000 0.282 121 I C -0.027 175.350 176.117 -1.233 0.000 1.019 121 I CA -0.375 60.215 61.300 -1.184 0.000 1.130 121 I CB 0.904 37.974 38.000 -1.550 0.000 1.262 121 I HN 0.526 nan 8.210 nan 0.000 0.454 122 T N 6.143 120.338 114.554 -0.598 0.000 2.932 122 T HA 0.171 4.521 4.350 0.000 0.000 0.312 122 T C 0.294 174.889 174.700 -0.175 0.000 1.071 122 T CA 0.048 62.014 62.100 -0.222 0.000 1.128 122 T CB 0.965 69.853 68.868 0.034 0.000 0.984 122 T HN 0.459 nan 8.240 nan 0.000 0.549 123 E N 0.161 120.368 120.200 0.012 0.000 2.312 123 E HA 0.435 4.785 4.350 0.000 0.000 0.267 123 E C 0.213 176.819 176.600 0.009 0.000 0.894 123 E CA -0.982 55.411 56.400 -0.011 0.000 0.773 123 E CB 1.715 31.408 29.700 -0.011 0.000 1.241 123 E HN 0.712 nan 8.360 nan 0.000 0.432 124 G N 2.304 111.035 108.800 -0.116 0.000 3.090 124 G HA2 0.099 4.059 3.960 0.000 0.000 0.259 124 G HA3 0.099 4.059 3.960 0.000 0.000 0.259 124 G C -0.381 174.393 174.900 -0.211 0.000 0.797 124 G CA -0.078 44.956 45.100 -0.109 0.000 2.032 124 G HN 0.217 nan 8.290 nan 0.000 0.614 125 F N 1.209 121.085 119.950 -0.123 0.000 2.518 125 F HA 0.248 4.775 4.527 -0.000 0.000 0.359 125 F C 1.314 176.783 175.800 -0.553 0.000 1.118 125 F CA 0.230 57.996 58.000 -0.389 0.000 1.287 125 F CB 1.267 40.057 39.000 -0.351 0.000 1.132 125 F HN 0.136 nan 8.300 nan 0.000 0.587 126 T N 0.719 114.950 114.554 -0.539 0.000 3.042 126 T HA 0.278 4.628 4.350 0.000 0.000 0.356 126 T C -1.068 173.381 174.700 -0.419 0.000 1.233 126 T CA -0.618 61.252 62.100 -0.384 0.000 1.038 126 T CB -0.390 68.342 68.868 -0.227 0.000 1.089 126 T HN 0.425 nan 8.240 nan 0.000 0.531 127 W N 2.890 124.235 121.300 0.075 0.000 2.317 127 W HA 0.417 5.077 4.660 -0.000 0.000 0.327 127 W C 0.258 176.776 176.519 -0.002 0.000 1.036 127 W CA -1.032 56.332 57.345 0.032 0.000 1.419 127 W CB 0.469 29.940 29.460 0.017 0.000 1.253 127 W HN 0.520 nan 8.180 nan 0.000 0.392 128 T N 0.169 114.818 114.554 0.158 0.000 2.770 128 T HA 0.643 4.993 4.350 0.000 0.000 0.297 128 T C 0.780 175.516 174.700 0.059 0.000 0.997 128 T CA -0.058 62.091 62.100 0.082 0.000 0.949 128 T CB 1.419 70.309 68.868 0.037 0.000 0.941 128 T HN 0.836 nan 8.240 nan 0.000 0.457 129 G N 1.921 110.735 108.800 0.023 0.000 2.318 129 G HA2 -0.021 3.939 3.960 0.000 0.000 0.172 129 G HA3 -0.021 3.939 3.960 0.000 0.000 0.172 129 G C -0.118 174.718 174.900 -0.106 0.000 1.002 129 G CA -0.077 45.007 45.100 -0.026 0.000 0.697 129 G HN 1.576 nan 8.290 nan 0.000 0.483 130 V N -1.195 118.648 119.914 -0.119 0.000 3.102 130 V HA 0.827 4.947 4.120 0.000 0.000 0.312 130 V C 0.351 176.359 176.094 -0.142 0.000 1.135 130 V CA -1.729 60.429 62.300 -0.237 0.000 1.022 130 V CB 2.064 33.629 31.823 -0.429 0.000 1.056 130 V HN 0.240 nan 8.190 nan 0.000 0.436 131 I N 2.364 122.828 120.570 -0.176 0.000 2.371 131 I HA 0.316 4.486 4.170 0.000 0.000 0.290 131 I C 0.711 176.738 176.117 -0.150 0.000 1.028 131 I CA -0.001 61.216 61.300 -0.138 0.000 1.345 131 I CB 1.120 39.021 38.000 -0.166 0.000 1.407 131 I HN 0.785 nan 8.210 nan 0.000 0.501 132 Q N 4.382 124.134 119.800 -0.080 0.000 2.394 132 Q HA 0.264 4.604 4.340 0.000 0.000 0.166 132 Q C 0.528 176.482 176.000 -0.076 0.000 1.037 132 Q CA -0.802 54.961 55.803 -0.067 0.000 1.023 132 Q CB 0.260 29.029 28.738 0.052 0.000 2.067 132 Q HN 0.514 nan 8.270 nan 0.000 0.502 133 N N -0.111 118.576 118.700 -0.022 0.000 2.628 133 N HA -0.178 4.561 4.740 0.000 0.000 0.247 133 N C 0.028 175.500 175.510 -0.063 0.000 1.157 133 N CA 0.745 53.789 53.050 -0.009 0.000 0.729 133 N CB -1.359 37.140 38.487 0.021 0.000 1.083 133 N HN 0.694 nan 8.380 nan 0.000 0.554 134 G N -0.756 107.950 108.800 -0.156 0.000 2.647 134 G HA2 0.420 4.380 3.960 0.000 0.000 0.234 134 G HA3 0.420 4.380 3.960 0.000 0.000 0.234 134 G C 0.656 175.530 174.900 -0.044 0.000 1.252 134 G CA 0.458 45.382 45.100 -0.293 0.000 0.846 134 G HN 0.453 nan 8.290 nan 0.000 0.589 135 G N -1.639 107.182 108.800 0.034 0.000 2.606 135 G HA2 0.668 4.628 3.960 0.000 0.000 0.300 135 G HA3 0.668 4.628 3.960 0.000 0.000 0.300 135 G C -1.160 173.987 174.900 0.412 0.000 1.360 135 G CA 0.480 45.753 45.100 0.288 0.000 0.783 135 G HN 1.370 nan 8.290 nan 0.000 0.484 136 S N -1.615 114.332 115.700 0.412 0.000 2.570 136 S HA 0.395 4.865 4.470 0.000 0.000 0.270 136 S C 0.241 174.968 174.600 0.212 0.000 1.149 136 S CA -0.602 57.816 58.200 0.362 0.000 0.837 136 S CB 1.697 65.236 63.200 0.566 0.000 1.124 136 S HN 0.480 nan 8.310 nan 0.000 0.465 137 N N 1.209 120.003 118.700 0.155 0.000 2.459 137 N HA -0.017 4.723 4.740 0.000 0.000 0.181 137 N C 1.319 176.867 175.510 0.063 0.000 1.046 137 N CA 0.997 54.100 53.050 0.089 0.000 0.904 137 N CB -0.068 38.457 38.487 0.064 0.000 0.964 137 N HN 0.644 nan 8.380 nan 0.000 0.444 138 A N -0.647 122.213 122.820 0.067 0.000 2.251 138 A HA 0.073 4.393 4.320 0.000 0.000 0.209 138 A C 1.166 178.758 177.584 0.014 0.000 1.187 138 A CA 0.085 52.130 52.037 0.013 0.000 0.823 138 A CB -0.086 18.878 19.000 -0.060 0.000 0.846 138 A HN 0.347 nan 8.150 nan 0.000 0.486 139 c N 0.935 119.561 118.600 0.043 0.000 3.236 139 c HA 0.347 4.917 4.570 0.000 0.000 0.208 139 c C 0.160 174.275 174.090 0.043 0.000 1.879 139 c CA -1.028 55.302 56.329 0.002 0.000 1.262 139 c CB -1.603 40.854 42.510 -0.090 0.000 2.186 139 c HN 0.471 nan 8.230 nan 0.000 0.552 140 K N 1.706 122.136 120.400 0.049 0.000 2.440 140 K HA 0.271 4.591 4.320 0.000 0.000 0.270 140 K C 0.113 176.746 176.600 0.055 0.000 0.980 140 K CA 0.530 56.850 56.287 0.056 0.000 0.953 140 K CB 0.450 32.977 32.500 0.045 0.000 0.925 140 K HN 0.478 nan 8.250 nan 0.000 0.497 141 R N 0.293 120.829 120.500 0.060 0.000 2.515 141 R HA 0.219 4.559 4.340 0.000 0.000 0.278 141 R C -0.037 176.294 176.300 0.052 0.000 1.107 141 R CA 0.325 56.461 56.100 0.060 0.000 0.945 141 R CB 1.822 32.164 30.300 0.070 0.000 1.219 141 R HN 0.949 nan 8.270 nan 0.000 0.434 142 G N 4.673 113.501 108.800 0.047 0.000 2.561 142 G HA2 -0.318 3.642 3.960 0.000 0.000 0.289 142 G HA3 -0.318 3.642 3.960 0.000 0.000 0.289 142 G C -0.959 173.961 174.900 0.034 0.000 1.169 142 G CA 0.208 45.331 45.100 0.039 0.000 0.980 142 G HN 0.541 nan 8.290 nan 0.000 0.550 143 P HA 0.296 nan 4.420 nan 0.000 0.227 143 P C 0.979 178.296 177.300 0.027 0.000 1.161 143 P CA 2.502 65.618 63.100 0.026 0.000 0.788 143 P CB 0.333 32.046 31.700 0.022 0.000 0.822 144 G N -0.570 108.251 108.800 0.034 0.000 2.791 144 G HA2 0.206 4.166 3.960 0.000 0.000 0.158 144 G HA3 0.206 4.166 3.960 0.000 0.000 0.158 144 G C -1.187 173.744 174.900 0.052 0.000 1.193 144 G CA -0.282 44.840 45.100 0.037 0.000 1.032 144 G HN -0.030 nan 8.290 nan 0.000 0.557 145 S N 0.250 115.986 115.700 0.059 0.000 2.642 145 S HA 0.437 4.907 4.470 0.000 0.000 0.308 145 S C 0.553 175.216 174.600 0.106 0.000 1.255 145 S CA 0.639 58.893 58.200 0.089 0.000 1.057 145 S CB 0.394 63.645 63.200 0.084 0.000 0.785 145 S HN 1.222 nan 8.310 nan 0.000 0.500 146 G N 0.773 109.658 108.800 0.141 0.000 2.866 146 G HA2 0.813 4.773 3.960 0.000 0.000 0.289 146 G HA3 0.813 4.773 3.960 0.000 0.000 0.289 146 G C -1.542 173.510 174.900 0.252 0.000 1.396 146 G CA -0.584 44.611 45.100 0.157 0.000 0.848 146 G HN 0.522 nan 8.290 nan 0.000 0.515 147 F N -2.050 117.872 119.950 -0.047 0.000 3.122 147 F HA 0.622 5.149 4.527 -0.000 0.000 0.325 147 F C -1.407 174.287 175.800 -0.178 0.000 1.162 147 F CA -1.512 56.369 58.000 -0.198 0.000 0.876 147 F CB 0.846 39.809 39.000 -0.061 0.000 1.429 147 F HN 0.403 nan 8.300 nan 0.000 0.484 148 F N 2.266 122.031 119.950 -0.308 0.000 2.543 148 F HA 0.170 4.697 4.527 0.000 0.000 0.375 148 F C 1.653 177.467 175.800 0.023 0.000 1.075 148 F CA 0.575 58.452 58.000 -0.205 0.000 1.225 148 F CB 0.370 39.132 39.000 -0.396 0.000 1.099 148 F HN 0.431 nan 8.300 nan 0.000 0.561 149 S N 1.855 117.658 115.700 0.172 0.000 2.400 149 S HA -0.218 4.252 4.470 0.000 0.000 0.232 149 S C 1.689 176.306 174.600 0.028 0.000 1.025 149 S CA 0.902 59.165 58.200 0.103 0.000 0.993 149 S CB -0.244 62.992 63.200 0.059 0.000 0.808 149 S HN 0.569 nan 8.310 nan 0.000 0.478 150 R N 0.682 121.155 120.500 -0.046 0.000 2.356 150 R HA 0.533 4.873 4.340 0.000 0.000 0.234 150 R C -0.428 175.845 176.300 -0.045 0.000 0.929 150 R CA 0.019 55.966 56.100 -0.255 0.000 1.084 150 R CB -0.365 29.662 30.300 -0.456 0.000 1.105 150 R HN 0.452 nan 8.270 nan 0.000 0.515 151 L N -0.662 120.657 121.223 0.161 0.000 2.371 151 L HA 0.464 4.804 4.340 0.000 0.000 0.262 151 L C -0.774 176.274 176.870 0.297 0.000 1.006 151 L CA -1.164 53.840 54.840 0.273 0.000 0.818 151 L CB 2.111 44.412 42.059 0.403 0.000 1.354 151 L HN -0.079 nan 8.230 nan 0.000 0.415 152 N N 1.115 119.929 118.700 0.191 0.000 2.531 152 N HA 0.175 4.915 4.740 0.000 0.000 0.268 152 N C -1.555 173.952 175.510 -0.005 0.000 1.023 152 N CA -0.477 52.628 53.050 0.091 0.000 0.896 152 N CB 1.160 39.708 38.487 0.101 0.000 1.233 152 N HN 0.420 nan 8.380 nan 0.000 0.512 153 W N 6.833 127.921 121.300 -0.353 0.000 2.485 153 W HA 0.352 5.012 4.660 0.000 0.000 0.315 153 W C -0.953 175.378 176.519 -0.312 0.000 1.304 153 W CA -1.004 56.073 57.345 -0.448 0.000 1.345 153 W CB -0.177 28.797 29.460 -0.811 0.000 1.368 153 W HN 0.415 nan 8.180 nan 0.000 0.497 154 L N 6.860 128.107 121.223 0.040 0.000 2.343 154 L HA 0.647 4.987 4.340 0.000 0.000 0.275 154 L C 0.768 177.631 176.870 -0.013 0.000 1.056 154 L CA -0.540 54.215 54.840 -0.143 0.000 0.804 154 L CB 1.298 43.161 42.059 -0.327 0.000 1.203 154 L HN 0.317 nan 8.230 nan 0.000 0.440 155 T N -1.659 112.799 114.554 -0.161 0.000 2.838 155 T HA 0.395 4.745 4.350 0.000 0.000 0.292 155 T C -0.730 173.875 174.700 -0.158 0.000 1.113 155 T CA -1.280 60.760 62.100 -0.101 0.000 1.008 155 T CB 1.565 70.188 68.868 -0.409 0.000 1.259 155 T HN 0.594 nan 8.240 nan 0.000 0.520 156 K N -0.002 120.369 120.400 -0.049 0.000 2.380 156 K HA 0.413 4.733 4.320 0.000 0.000 0.267 156 K C -0.102 176.420 176.600 -0.130 0.000 0.990 156 K CA -0.499 55.740 56.287 -0.080 0.000 0.946 156 K CB 0.527 33.058 32.500 0.051 0.000 0.937 156 K HN 0.424 nan 8.250 nan 0.000 0.491 157 S N 1.986 117.612 115.700 -0.122 0.000 2.543 157 S HA 0.394 4.864 4.470 0.000 0.000 0.299 157 S C 0.545 175.113 174.600 -0.054 0.000 1.125 157 S CA 0.396 58.541 58.200 -0.091 0.000 1.098 157 S CB -0.773 62.376 63.200 -0.085 0.000 1.063 157 S HN 1.046 nan 8.310 nan 0.000 0.493 158 G N 4.182 112.952 108.800 -0.051 0.000 2.591 158 G HA2 -0.354 3.606 3.960 0.000 0.000 0.298 158 G HA3 -0.354 3.606 3.960 0.000 0.000 0.298 158 G C 1.138 176.029 174.900 -0.016 0.000 1.195 158 G CA 0.419 45.500 45.100 -0.033 0.000 0.989 158 G HN 1.138 nan 8.290 nan 0.000 0.551 159 S N 0.358 116.054 115.700 -0.007 0.000 2.420 159 S HA 0.156 4.626 4.470 0.000 0.000 0.237 159 S C 1.239 175.853 174.600 0.024 0.000 1.023 159 S CA 2.540 60.744 58.200 0.007 0.000 0.991 159 S CB -0.647 62.557 63.200 0.007 0.000 0.792 159 S HN 2.010 nan 8.310 nan 0.000 0.488 160 T N -2.192 112.377 114.554 0.026 0.000 2.787 160 T HA 0.569 4.919 4.350 0.000 0.000 0.297 160 T C -1.719 173.028 174.700 0.079 0.000 1.221 160 T CA -0.819 61.320 62.100 0.064 0.000 1.006 160 T CB 1.556 70.460 68.868 0.060 0.000 1.328 160 T HN 0.022 nan 8.240 nan 0.000 0.509 161 Y N 2.839 123.158 120.300 0.032 0.000 2.363 161 Y HA 0.552 5.102 4.550 -0.000 0.000 0.325 161 Y C -2.615 173.311 175.900 0.043 0.000 0.984 161 Y CA -2.380 55.747 58.100 0.046 0.000 1.248 161 Y CB 1.606 40.113 38.460 0.078 0.000 1.116 161 Y HN 0.572 nan 8.280 nan 0.000 0.470 162 P HA 0.148 nan 4.420 nan 0.000 0.277 162 P C -0.740 176.718 177.300 0.263 0.000 1.271 162 P CA -0.298 62.905 63.100 0.171 0.000 0.795 162 P CB 1.724 33.471 31.700 0.078 0.000 1.101 163 V N 1.853 121.866 119.914 0.164 0.000 2.229 163 V HA -0.002 4.118 4.120 0.000 0.000 0.245 163 V C 0.844 177.023 176.094 0.142 0.000 1.243 163 V CA -0.307 62.078 62.300 0.143 0.000 1.176 163 V CB -1.058 30.813 31.823 0.081 0.000 1.323 163 V HN 0.344 nan 8.190 nan 0.000 0.499 164 L N 3.873 125.219 121.223 0.205 0.000 2.529 164 L HA 0.094 4.434 4.340 0.000 0.000 0.287 164 L C 0.769 177.736 176.870 0.162 0.000 1.241 164 L CA 0.937 55.910 54.840 0.222 0.000 0.857 164 L CB -0.381 41.862 42.059 0.307 0.000 1.113 164 L HN 0.756 nan 8.230 nan 0.000 0.504 165 N N 0.909 119.701 118.700 0.152 0.000 2.820 165 N HA 0.155 4.895 4.740 0.000 0.000 0.209 165 N C -1.007 174.537 175.510 0.057 0.000 1.406 165 N CA -0.213 52.889 53.050 0.085 0.000 0.916 165 N CB 0.310 38.825 38.487 0.046 0.000 1.532 165 N HN 0.288 nan 8.380 nan 0.000 0.559 166 V N -0.973 118.988 119.914 0.077 0.000 3.083 166 V HA 0.851 4.971 4.120 0.000 0.000 0.306 166 V C 0.370 176.461 176.094 -0.004 0.000 1.077 166 V CA -0.148 62.142 62.300 -0.017 0.000 1.073 166 V CB 1.440 33.172 31.823 -0.151 0.000 1.081 166 V HN 0.368 nan 8.190 nan 0.000 0.474 167 T N 3.544 118.067 114.554 -0.052 0.000 2.952 167 T HA 0.660 5.010 4.350 0.000 0.000 0.305 167 T C -1.052 173.576 174.700 -0.119 0.000 1.064 167 T CA -0.574 61.489 62.100 -0.061 0.000 1.008 167 T CB 1.363 70.195 68.868 -0.060 0.000 1.078 167 T HN 1.213 nan 8.240 nan 0.000 0.459 168 M N 7.224 126.749 119.600 -0.124 0.000 2.060 168 M HA 0.496 4.976 4.480 0.000 0.000 0.275 168 M C -2.720 173.518 176.300 -0.102 0.000 0.919 168 M CA -1.664 53.523 55.300 -0.188 0.000 0.970 168 M CB 2.138 34.541 32.600 -0.328 0.000 1.670 168 M HN 0.312 nan 8.290 nan 0.000 0.440 169 P HA 0.143 nan 4.420 nan 0.000 0.276 169 P C -1.121 176.150 177.300 -0.049 0.000 1.235 169 P CA -0.070 62.995 63.100 -0.058 0.000 0.772 169 P CB 0.578 32.241 31.700 -0.061 0.000 0.871 170 N N 3.126 121.794 118.700 -0.052 0.000 2.521 170 N HA 0.077 4.817 4.740 0.000 0.000 0.236 170 N C 0.271 175.710 175.510 -0.117 0.000 1.067 170 N CA -0.110 52.874 53.050 -0.110 0.000 0.939 170 N CB -0.659 37.745 38.487 -0.138 0.000 1.201 170 N HN 0.236 nan 8.380 nan 0.000 0.511 171 N N 1.442 120.079 118.700 -0.105 0.000 2.373 171 N HA 0.012 4.752 4.740 0.000 0.000 0.181 171 N C -0.488 174.976 175.510 -0.077 0.000 1.082 171 N CA -0.060 52.947 53.050 -0.072 0.000 0.885 171 N CB 0.348 38.809 38.487 -0.042 0.000 0.977 171 N HN 0.582 nan 8.380 nan 0.000 0.462 172 D N 0.583 120.895 120.400 -0.148 0.000 2.372 172 D HA -0.003 4.637 4.640 0.000 0.000 0.243 172 D C 0.603 176.860 176.300 -0.072 0.000 1.297 172 D CA 0.117 54.051 54.000 -0.110 0.000 0.958 172 D CB 0.333 40.964 40.800 -0.282 0.000 1.114 172 D HN 0.254 nan 8.370 nan 0.000 0.496 173 N N 0.528 119.310 118.700 0.136 0.000 2.376 173 N HA 0.150 4.890 4.740 0.000 0.000 0.249 173 N C -1.134 174.541 175.510 0.275 0.000 1.140 173 N CA -0.455 52.688 53.050 0.155 0.000 0.870 173 N CB -0.446 38.127 38.487 0.143 0.000 1.124 173 N HN 0.356 nan 8.380 nan 0.000 0.505 174 F N -2.772 117.142 119.950 -0.059 0.000 2.678 174 F HA 0.518 5.045 4.527 -0.000 0.000 0.308 174 F C -1.010 174.729 175.800 -0.103 0.000 1.118 174 F CA -1.555 56.404 58.000 -0.068 0.000 0.959 174 F CB 0.584 39.543 39.000 -0.067 0.000 1.305 174 F HN -0.330 nan 8.300 nan 0.000 0.443 175 D N 1.771 122.166 120.400 -0.008 0.000 2.362 175 D HA 0.258 4.898 4.640 0.000 0.000 0.242 175 D C -0.732 175.441 176.300 -0.211 0.000 1.132 175 D CA 0.094 54.031 54.000 -0.105 0.000 0.907 175 D CB 1.246 42.055 40.800 0.015 0.000 1.195 175 D HN 0.524 nan 8.370 nan 0.000 0.429 176 K N 0.897 121.147 120.400 -0.251 0.000 2.292 176 K HA 0.357 4.677 4.320 0.000 0.000 0.257 176 K C -0.699 175.863 176.600 -0.064 0.000 0.940 176 K CA -0.938 55.129 56.287 -0.366 0.000 0.811 176 K CB 1.845 34.001 32.500 -0.573 0.000 1.120 176 K HN 0.096 nan 8.250 nan 0.000 0.428 177 L N 4.748 125.986 121.223 0.025 0.000 2.417 177 L HA 0.311 4.651 4.340 0.000 0.000 0.258 177 L C -1.471 175.588 176.870 0.314 0.000 1.088 177 L CA -0.312 54.648 54.840 0.199 0.000 0.975 177 L CB -0.383 41.782 42.059 0.176 0.000 1.341 177 L HN 0.432 nan 8.230 nan 0.000 0.431 178 Y N 3.893 124.450 120.300 0.429 0.000 2.425 178 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 178 Y C 0.561 176.794 175.900 0.555 0.000 1.157 178 Y CA 0.173 58.579 58.100 0.510 0.000 1.372 178 Y CB 0.744 39.491 38.460 0.477 0.000 1.253 178 Y HN 0.353 nan 8.280 nan 0.000 0.536 179 I N 4.682 125.655 120.570 0.671 0.000 2.406 179 I HA 0.263 4.433 4.170 0.000 0.000 0.290 179 I C -0.762 175.621 176.117 0.442 0.000 0.999 179 I CA -0.591 60.970 61.300 0.436 0.000 1.124 179 I CB 1.086 39.260 38.000 0.290 0.000 1.289 179 I HN 0.738 nan 8.210 nan 0.000 0.441 180 W N 4.765 126.218 121.300 0.256 0.000 3.429 180 W HA 0.881 5.541 4.660 -0.000 0.000 0.355 180 W C -0.708 175.912 176.519 0.169 0.000 1.131 180 W CA -1.319 56.130 57.345 0.173 0.000 1.031 180 W CB 0.730 30.269 29.460 0.131 0.000 1.534 180 W HN 0.583 nan 8.180 nan 0.000 0.605 181 G N 0.105 109.113 108.800 0.347 0.000 2.576 181 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 181 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 181 G C -2.595 172.463 174.900 0.263 0.000 1.442 181 G CA -0.842 44.361 45.100 0.171 0.000 0.792 181 G HN 0.683 nan 8.290 nan 0.000 0.491 182 I N -0.465 120.182 120.570 0.128 0.000 2.608 182 I HA 0.612 4.782 4.170 0.000 0.000 0.295 182 I C -0.567 175.470 176.117 -0.134 0.000 1.049 182 I CA -0.889 60.402 61.300 -0.015 0.000 1.063 182 I CB 2.130 40.081 38.000 -0.082 0.000 1.248 182 I HN 0.682 nan 8.210 nan 0.000 0.424 183 H N 6.404 125.309 119.070 -0.275 0.000 2.467 183 H HA 0.413 4.969 4.556 -0.000 0.000 0.326 183 H C -1.197 173.989 175.328 -0.237 0.000 1.094 183 H CA -0.676 55.247 56.048 -0.208 0.000 1.253 183 H CB 0.829 30.564 29.762 -0.045 0.000 1.439 183 H HN 0.591 nan 8.280 nan 0.000 0.479 184 H N 6.656 125.531 119.070 -0.325 0.000 2.691 184 H HA 0.200 4.756 4.556 -0.000 0.000 0.281 184 H C -2.300 172.824 175.328 -0.341 0.000 1.121 184 H CA -1.923 53.990 56.048 -0.225 0.000 1.254 184 H CB 1.159 30.886 29.762 -0.059 0.000 1.390 184 H HN 0.553 nan 8.280 nan 0.000 0.491 185 P HA -0.011 nan 4.420 nan 0.000 0.273 185 P C 0.734 178.076 177.300 0.070 0.000 1.250 185 P CA -0.258 62.835 63.100 -0.013 0.000 0.793 185 P CB 1.148 32.945 31.700 0.161 0.000 1.011 186 S N -1.594 114.167 115.700 0.102 0.000 2.556 186 S HA 0.181 4.651 4.470 0.000 0.000 0.216 186 S C 0.244 174.879 174.600 0.059 0.000 0.970 186 S CA -0.045 58.194 58.200 0.065 0.000 0.912 186 S CB -0.601 62.631 63.200 0.053 0.000 0.790 186 S HN 0.556 nan 8.310 nan 0.000 0.504 187 T N 1.018 115.619 114.554 0.079 0.000 2.889 187 T HA 0.350 4.700 4.350 0.000 0.000 0.315 187 T C 0.163 174.904 174.700 0.069 0.000 1.291 187 T CA -0.863 61.276 62.100 0.066 0.000 1.028 187 T CB 1.505 70.416 68.868 0.072 0.000 1.235 187 T HN 0.008 nan 8.240 nan 0.000 0.491 188 N N 0.026 118.759 118.700 0.054 0.000 2.453 188 N HA -0.121 4.619 4.740 0.000 0.000 0.183 188 N C 1.533 177.074 175.510 0.051 0.000 1.041 188 N CA 0.959 54.041 53.050 0.053 0.000 0.900 188 N CB 0.221 38.732 38.487 0.040 0.000 0.961 188 N HN 0.497 nan 8.380 nan 0.000 0.443 189 Q N 1.326 121.156 119.800 0.050 0.000 2.020 189 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 189 Q C 1.821 177.846 176.000 0.042 0.000 0.974 189 Q CA 1.459 57.287 55.803 0.042 0.000 0.829 189 Q CB -0.219 28.545 28.738 0.045 0.000 0.894 189 Q HN 0.334 nan 8.270 nan 0.000 0.433 190 E N -0.693 119.546 120.200 0.065 0.000 2.077 190 E HA -0.293 4.057 4.350 0.000 0.000 0.193 190 E C 1.897 178.525 176.600 0.047 0.000 0.989 190 E CA 1.268 57.714 56.400 0.077 0.000 0.800 190 E CB -0.035 29.753 29.700 0.147 0.000 0.746 190 E HN 0.277 nan 8.360 nan 0.000 0.452 191 Q N 0.473 120.327 119.800 0.091 0.000 2.077 191 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 191 Q C 2.123 178.159 176.000 0.061 0.000 0.989 191 Q CA 3.109 58.994 55.803 0.136 0.000 0.853 191 Q CB -0.819 28.007 28.738 0.146 0.000 0.907 191 Q HN 0.447 nan 8.270 nan 0.000 0.418 192 T N -2.859 111.717 114.554 0.038 0.000 2.942 192 T HA 0.039 4.389 4.350 0.000 0.000 0.265 192 T C 2.047 176.736 174.700 -0.019 0.000 1.062 192 T CA 1.036 63.150 62.100 0.023 0.000 1.139 192 T CB -0.404 68.482 68.868 0.030 0.000 0.883 192 T HN 0.173 nan 8.240 nan 0.000 0.468 193 S N 1.891 117.565 115.700 -0.044 0.000 2.356 193 S HA 0.092 4.562 4.470 0.000 0.000 0.223 193 S C 1.955 176.473 174.600 -0.137 0.000 1.032 193 S CA 1.169 59.328 58.200 -0.068 0.000 1.005 193 S CB -0.478 62.687 63.200 -0.059 0.000 0.867 193 S HN 0.422 nan 8.310 nan 0.000 0.449 194 L N -0.785 120.278 121.223 -0.267 0.000 2.071 194 L HA 0.031 4.371 4.340 0.000 0.000 0.201 194 L C 1.623 178.247 176.870 -0.410 0.000 1.076 194 L CA 1.131 55.668 54.840 -0.505 0.000 0.755 194 L CB -0.464 41.041 42.059 -0.925 0.000 0.915 194 L HN 0.321 nan 8.230 nan 0.000 0.445 195 Y N -1.660 118.712 120.300 0.119 0.000 2.485 195 Y HA 0.300 4.850 4.550 0.000 0.000 0.260 195 Y C 1.530 177.476 175.900 0.076 0.000 1.173 195 Y CA -0.585 57.584 58.100 0.115 0.000 1.252 195 Y CB -0.338 38.062 38.460 -0.100 0.000 1.123 195 Y HN -0.161 nan 8.280 nan 0.000 0.524 196 V N -1.710 118.280 119.914 0.126 0.000 0.620 196 V HA -0.496 3.624 4.120 0.000 0.000 0.092 196 V C 0.881 177.022 176.094 0.078 0.000 1.598 196 V CA 1.919 64.277 62.300 0.097 0.000 3.316 196 V CB -1.300 30.599 31.823 0.128 0.000 0.589 196 V HN 0.386 nan 8.190 nan 0.000 0.601 197 Q N -0.029 119.813 119.800 0.070 0.000 2.368 197 Q HA 0.379 4.719 4.340 0.000 0.000 0.331 197 Q C 1.044 177.070 176.000 0.044 0.000 1.086 197 Q CA 0.948 56.771 55.803 0.033 0.000 1.031 197 Q CB 0.392 29.116 28.738 -0.024 0.000 1.125 197 Q HN 0.780 nan 8.270 nan 0.000 0.389 198 A N 2.143 124.984 122.820 0.034 0.000 2.178 198 A HA 0.023 4.343 4.320 0.000 0.000 0.218 198 A C 0.502 178.110 177.584 0.039 0.000 1.157 198 A CA 1.157 53.217 52.037 0.038 0.000 0.689 198 A CB 0.349 19.366 19.000 0.028 0.000 0.787 198 A HN 0.431 nan 8.150 nan 0.000 0.465 199 S N -2.502 113.213 115.700 0.025 0.000 2.582 199 S HA 0.489 4.959 4.470 0.000 0.000 0.296 199 S C 0.030 174.615 174.600 -0.026 0.000 1.118 199 S CA -0.264 57.945 58.200 0.016 0.000 0.947 199 S CB 0.359 63.567 63.200 0.013 0.000 1.131 199 S HN 0.829 nan 8.310 nan 0.000 0.453 200 G N 2.081 110.846 108.800 -0.058 0.000 2.510 200 G HA2 0.802 4.762 3.960 0.000 0.000 0.280 200 G HA3 0.802 4.762 3.960 0.000 0.000 0.280 200 G C -0.584 174.245 174.900 -0.119 0.000 1.386 200 G CA -0.515 44.498 45.100 -0.146 0.000 1.047 200 G HN 0.779 nan 8.290 nan 0.000 0.527 201 R N -1.859 118.550 120.500 -0.151 0.000 2.633 201 R HA 0.424 4.764 4.340 0.000 0.000 0.255 201 R C -2.306 173.915 176.300 -0.132 0.000 1.106 201 R CA -0.471 55.561 56.100 -0.112 0.000 0.959 201 R CB 1.742 31.993 30.300 -0.083 0.000 1.259 201 R HN 0.431 nan 8.270 nan 0.000 0.453 202 V N 2.673 122.512 119.914 -0.124 0.000 2.487 202 V HA 0.499 4.619 4.120 0.000 0.000 0.298 202 V C -0.485 175.490 176.094 -0.198 0.000 1.028 202 V CA -0.622 61.580 62.300 -0.164 0.000 0.860 202 V CB 1.981 33.725 31.823 -0.132 0.000 0.991 202 V HN 0.792 nan 8.190 nan 0.000 0.427 203 T N 4.202 118.618 114.554 -0.232 0.000 2.815 203 T HA 0.510 4.860 4.350 0.000 0.000 0.289 203 T C -0.456 174.047 174.700 -0.329 0.000 1.000 203 T CA -0.311 61.657 62.100 -0.220 0.000 0.958 203 T CB 1.480 70.269 68.868 -0.132 0.000 0.944 203 T HN 0.351 nan 8.240 nan 0.000 0.442 204 V N 4.512 124.184 119.914 -0.403 0.000 2.289 204 V HA 0.404 4.524 4.120 0.000 0.000 0.272 204 V C 0.185 176.158 176.094 -0.201 0.000 1.026 204 V CA -0.776 61.243 62.300 -0.469 0.000 0.807 204 V CB 0.679 31.912 31.823 -0.983 0.000 1.044 204 V HN 1.004 nan 8.190 nan 0.000 0.443 205 S N 2.579 118.194 115.700 -0.142 0.000 2.549 205 S HA 0.881 5.351 4.470 0.000 0.000 0.297 205 S C 0.080 174.651 174.600 -0.049 0.000 1.115 205 S CA -0.421 57.738 58.200 -0.070 0.000 1.059 205 S CB 2.223 65.388 63.200 -0.058 0.000 1.046 205 S HN 0.751 nan 8.310 nan 0.000 0.506 206 T N -0.929 113.616 114.554 -0.015 0.000 2.762 206 T HA 0.510 4.860 4.350 0.000 0.000 0.272 206 T C 0.792 175.491 174.700 -0.003 0.000 0.982 206 T CA -1.063 61.035 62.100 -0.002 0.000 1.013 206 T CB 1.061 69.948 68.868 0.033 0.000 1.309 206 T HN 0.514 nan 8.240 nan 0.000 0.572 207 R N -0.022 120.479 120.500 0.001 0.000 2.148 207 R HA 0.057 4.397 4.340 0.000 0.000 0.227 207 R C 2.179 178.482 176.300 0.005 0.000 1.103 207 R CA 0.867 56.967 56.100 -0.000 0.000 0.983 207 R CB 0.046 30.345 30.300 -0.001 0.000 0.874 207 R HN 0.514 nan 8.270 nan 0.000 0.451 208 R N -0.974 119.534 120.500 0.013 0.000 2.344 208 R HA 0.156 4.496 4.340 0.000 0.000 0.209 208 R C 1.079 177.389 176.300 0.018 0.000 0.886 208 R CA 0.290 56.400 56.100 0.016 0.000 1.040 208 R CB 0.222 30.535 30.300 0.023 0.000 1.114 208 R HN 0.031 nan 8.270 nan 0.000 0.547 209 S N 0.162 115.874 115.700 0.021 0.000 2.713 209 S HA 0.478 4.948 4.470 0.000 0.000 0.296 209 S C -0.276 174.329 174.600 0.008 0.000 1.114 209 S CA -0.535 57.677 58.200 0.020 0.000 0.997 209 S CB 2.008 65.231 63.200 0.038 0.000 1.249 209 S HN 0.109 nan 8.310 nan 0.000 0.534 210 Q N 0.670 120.475 119.800 0.009 0.000 3.181 210 Q HA 0.106 4.446 4.340 0.000 0.000 0.193 210 Q C -2.006 173.994 176.000 0.001 0.000 0.816 210 Q CA 0.176 55.975 55.803 -0.007 0.000 1.261 210 Q CB 0.914 29.645 28.738 -0.012 0.000 1.597 210 Q HN 0.845 nan 8.270 nan 0.000 0.607 211 Q N 1.146 120.952 119.800 0.010 0.000 2.340 211 Q HA 0.484 4.824 4.340 0.000 0.000 0.259 211 Q C -0.508 175.475 176.000 -0.028 0.000 0.964 211 Q CA -0.057 55.768 55.803 0.036 0.000 0.900 211 Q CB 1.533 30.375 28.738 0.173 0.000 1.228 211 Q HN 0.184 nan 8.270 nan 0.000 0.449 212 T N 3.758 118.293 114.554 -0.032 0.000 3.060 212 T HA 0.444 4.794 4.350 0.000 0.000 0.367 212 T C -0.453 174.218 174.700 -0.049 0.000 1.229 212 T CA -0.478 61.589 62.100 -0.056 0.000 1.104 212 T CB -0.044 68.798 68.868 -0.042 0.000 1.083 212 T HN 0.292 nan 8.240 nan 0.000 0.524 213 I N 3.962 124.487 120.570 -0.076 0.000 2.392 213 I HA 0.528 4.698 4.170 0.000 0.000 0.295 213 I C 0.008 176.100 176.117 -0.042 0.000 0.985 213 I CA -1.103 60.151 61.300 -0.078 0.000 1.221 213 I CB 1.237 39.103 38.000 -0.223 0.000 1.366 213 I HN 0.544 nan 8.210 nan 0.000 0.467 214 I N 6.045 126.617 120.570 0.003 0.000 2.433 214 I HA 0.693 4.863 4.170 0.000 0.000 0.292 214 I C -2.463 173.700 176.117 0.077 0.000 1.001 214 I CA -2.143 59.161 61.300 0.007 0.000 1.119 214 I CB 1.218 39.217 38.000 -0.002 0.000 1.289 214 I HN 0.334 nan 8.210 nan 0.000 0.438 215 P HA 0.007 nan 4.420 nan 0.000 0.270 215 P C -1.086 176.361 177.300 0.244 0.000 1.216 215 P CA 0.017 63.236 63.100 0.198 0.000 0.788 215 P CB 0.436 32.160 31.700 0.039 0.000 0.883 216 N N 0.653 119.581 118.700 0.380 0.000 2.609 216 N HA 0.321 5.061 4.740 0.000 0.000 0.268 216 N C -0.862 174.679 175.510 0.051 0.000 1.106 216 N CA -0.550 52.538 53.050 0.064 0.000 0.823 216 N CB -0.107 38.291 38.487 -0.149 0.000 1.263 216 N HN 0.137 nan 8.380 nan 0.000 0.533 217 I N 2.328 122.934 120.570 0.061 0.000 2.692 217 I HA 0.522 4.692 4.170 0.000 0.000 0.284 217 I C 1.340 177.463 176.117 0.010 0.000 1.159 217 I CA 0.772 62.102 61.300 0.050 0.000 1.423 217 I CB 0.788 38.820 38.000 0.054 0.000 1.380 217 I HN 0.677 nan 8.210 nan 0.000 0.580 218 G N 2.910 111.714 108.800 0.006 0.000 2.328 218 G HA2 0.279 4.239 3.960 0.000 0.000 0.299 218 G HA3 0.279 4.239 3.960 0.000 0.000 0.299 218 G C -1.570 173.310 174.900 -0.032 0.000 1.435 218 G CA -0.832 44.255 45.100 -0.022 0.000 0.865 218 G HN 0.421 nan 8.290 nan 0.000 0.601 219 S N 0.415 116.075 115.700 -0.067 0.000 2.420 219 S HA 0.632 5.102 4.470 0.000 0.000 0.313 219 S C 0.423 174.928 174.600 -0.158 0.000 1.079 219 S CA -0.589 57.541 58.200 -0.117 0.000 1.104 219 S CB 1.034 64.135 63.200 -0.166 0.000 0.969 219 S HN 0.580 nan 8.310 nan 0.000 0.471 220 R N 2.615 123.030 120.500 -0.142 0.000 2.553 220 R HA 0.541 4.881 4.340 0.000 0.000 0.263 220 R C -2.632 173.530 176.300 -0.231 0.000 1.066 220 R CA -1.942 54.075 56.100 -0.139 0.000 1.135 220 R CB -0.450 29.810 30.300 -0.067 0.000 1.148 220 R HN 0.300 nan 8.270 nan 0.000 0.558 221 P HA -0.055 nan 4.420 nan 0.000 0.268 221 P C -0.597 176.634 177.300 -0.115 0.000 1.208 221 P CA 0.110 63.095 63.100 -0.191 0.000 0.777 221 P CB 0.382 32.034 31.700 -0.080 0.000 0.875 222 W N 2.505 123.800 121.300 -0.008 0.000 2.251 222 W HA 0.242 4.902 4.660 0.000 0.000 0.327 222 W C -0.567 175.941 176.519 -0.020 0.000 1.361 222 W CA 0.510 57.848 57.345 -0.013 0.000 1.234 222 W CB 0.199 29.653 29.460 -0.011 0.000 1.212 222 W HN 0.013 nan 8.180 nan 0.000 0.557 223 V N 5.253 125.300 119.914 0.223 0.000 2.612 223 V HA 0.271 4.391 4.120 0.000 0.000 0.301 223 V C 0.326 176.460 176.094 0.067 0.000 1.059 223 V CA -1.446 60.918 62.300 0.107 0.000 0.886 223 V CB 1.609 33.469 31.823 0.063 0.000 1.007 223 V HN 0.614 nan 8.190 nan 0.000 0.426 224 R N 3.236 123.761 120.500 0.040 0.000 3.416 224 R HA -0.231 4.109 4.340 0.000 0.000 0.263 224 R C 1.264 177.558 176.300 -0.009 0.000 1.053 224 R CA 0.851 56.953 56.100 0.004 0.000 0.705 224 R CB -1.391 28.907 30.300 -0.004 0.000 1.124 224 R HN 1.738 nan 8.270 nan 0.000 0.444 225 G N -0.989 107.808 108.800 -0.006 0.000 2.184 225 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 225 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 225 G C 0.147 175.102 174.900 0.092 0.000 0.975 225 G CA 0.587 45.647 45.100 -0.067 0.000 0.642 225 G HN 0.301 nan 8.290 nan 0.000 0.536 226 L N 0.390 121.729 121.223 0.192 0.000 2.334 226 L HA 0.659 4.999 4.340 0.000 0.000 0.273 226 L C 1.315 178.382 176.870 0.327 0.000 1.013 226 L CA -0.193 54.789 54.840 0.236 0.000 0.816 226 L CB 2.130 44.155 42.059 -0.057 0.000 1.278 226 L HN 0.214 nan 8.230 nan 0.000 0.431 227 S N -1.658 114.177 115.700 0.224 0.000 2.578 227 S HA 0.154 4.624 4.470 0.000 0.000 0.231 227 S C 0.420 175.038 174.600 0.031 0.000 0.994 227 S CA -0.439 57.735 58.200 -0.043 0.000 0.956 227 S CB 0.535 63.595 63.200 -0.233 0.000 0.870 227 S HN 0.478 nan 8.310 nan 0.000 0.494 228 S N 1.243 117.019 115.700 0.127 0.000 2.730 228 S HA 0.784 5.254 4.470 0.000 0.000 0.284 228 S C -0.596 174.168 174.600 0.273 0.000 1.153 228 S CA -0.637 57.694 58.200 0.219 0.000 0.995 228 S CB 0.681 64.120 63.200 0.399 0.000 1.058 228 S HN 0.398 nan 8.310 nan 0.000 0.552 229 R N 0.589 121.319 120.500 0.383 0.000 2.734 229 R HA 0.489 4.829 4.340 0.000 0.000 0.271 229 R C -1.196 175.395 176.300 0.484 0.000 1.021 229 R CA -0.570 55.802 56.100 0.453 0.000 0.893 229 R CB 0.904 31.380 30.300 0.293 0.000 1.244 229 R HN 0.816 nan 8.270 nan 0.000 0.464 230 I N -1.844 119.001 120.570 0.457 0.000 2.569 230 I HA 0.597 4.767 4.170 0.000 0.000 0.296 230 I C -0.451 175.834 176.117 0.280 0.000 1.028 230 I CA -0.712 60.759 61.300 0.285 0.000 1.082 230 I CB 2.473 40.587 38.000 0.190 0.000 1.264 230 I HN 0.200 nan 8.210 nan 0.000 0.429 231 S N 6.246 122.073 115.700 0.210 0.000 2.530 231 S HA 0.532 5.002 4.470 0.000 0.000 0.322 231 S C -0.190 174.491 174.600 0.135 0.000 1.085 231 S CA -0.551 57.782 58.200 0.221 0.000 1.096 231 S CB 1.013 64.436 63.200 0.372 0.000 0.988 231 S HN 0.370 nan 8.310 nan 0.000 0.466 232 I N 4.102 124.671 120.570 -0.002 0.000 2.452 232 I HA 0.258 4.428 4.170 0.000 0.000 0.287 232 I C -0.286 175.597 176.117 -0.390 0.000 1.079 232 I CA -0.098 61.120 61.300 -0.135 0.000 1.387 232 I CB -0.764 37.170 38.000 -0.111 0.000 1.404 232 I HN 0.560 nan 8.210 nan 0.000 0.522 233 Y N 5.832 125.792 120.300 -0.566 0.000 2.650 233 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 233 Y C 0.202 175.765 175.900 -0.563 0.000 1.082 233 Y CA -0.507 57.129 58.100 -0.773 0.000 1.171 233 Y CB 1.816 39.319 38.460 -1.595 0.000 1.326 233 Y HN 0.572 nan 8.280 nan 0.000 0.513 234 W N -1.210 119.925 121.300 -0.276 0.000 3.047 234 W HA 0.780 5.440 4.660 -0.000 0.000 0.341 234 W C -2.027 174.680 176.519 0.314 0.000 1.225 234 W CA -1.066 56.282 57.345 0.004 0.000 1.150 234 W CB 1.458 30.915 29.460 -0.006 0.000 1.470 234 W HN 0.415 nan 8.180 nan 0.000 0.578 235 T N 2.167 117.208 114.554 0.812 0.000 3.295 235 T HA 0.373 4.723 4.350 0.000 0.000 0.331 235 T C -0.880 174.179 174.700 0.598 0.000 1.142 235 T CA -0.528 61.953 62.100 0.635 0.000 1.078 235 T CB 1.631 70.841 68.868 0.570 0.000 1.150 235 T HN 0.315 nan 8.240 nan 0.000 0.465 236 I N 2.954 123.816 120.570 0.486 0.000 2.359 236 I HA 0.532 4.702 4.170 0.000 0.000 0.294 236 I C -0.417 175.858 176.117 0.263 0.000 0.987 236 I CA -0.984 60.526 61.300 0.350 0.000 1.225 236 I CB 1.723 39.907 38.000 0.306 0.000 1.366 236 I HN 0.269 nan 8.210 nan 0.000 0.466 237 V N 6.491 126.535 119.914 0.216 0.000 2.384 237 V HA 0.313 4.433 4.120 0.000 0.000 0.287 237 V C 0.068 176.186 176.094 0.040 0.000 1.020 237 V CA -0.860 61.529 62.300 0.148 0.000 0.850 237 V CB 1.659 33.610 31.823 0.213 0.000 0.987 237 V HN 0.571 nan 8.190 nan 0.000 0.436 238 K N 5.799 126.219 120.400 0.032 0.000 2.202 238 K HA 0.434 4.754 4.320 0.000 0.000 0.264 238 K C -2.576 174.001 176.600 -0.040 0.000 1.010 238 K CA -2.034 54.252 56.287 -0.002 0.000 0.940 238 K CB 0.494 33.006 32.500 0.020 0.000 0.983 238 K HN 0.318 nan 8.250 nan 0.000 0.475 239 P HA -0.011 nan 4.420 nan 0.000 0.265 239 P C -0.005 177.266 177.300 -0.048 0.000 1.187 239 P CA 0.965 64.017 63.100 -0.081 0.000 0.766 239 P CB 0.479 32.143 31.700 -0.060 0.000 0.820 240 G N 0.829 109.597 108.800 -0.054 0.000 2.160 240 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 240 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 240 G C -0.002 174.882 174.900 -0.027 0.000 1.008 240 G CA 0.019 45.099 45.100 -0.035 0.000 0.724 240 G HN 0.585 nan 8.290 nan 0.000 0.514 241 D N -1.190 119.192 120.400 -0.029 0.000 2.414 241 D HA 0.728 5.368 4.640 0.000 0.000 0.241 241 D C -0.280 176.009 176.300 -0.019 0.000 1.008 241 D CA -0.549 53.443 54.000 -0.014 0.000 1.001 241 D CB 2.149 42.951 40.800 0.002 0.000 1.277 241 D HN 0.187 nan 8.370 nan 0.000 0.538 242 V N 2.351 122.254 119.914 -0.018 0.000 2.525 242 V HA 0.255 4.375 4.120 0.000 0.000 0.299 242 V C -0.379 175.690 176.094 -0.041 0.000 1.034 242 V CA -0.869 61.412 62.300 -0.033 0.000 0.863 242 V CB 1.662 33.462 31.823 -0.039 0.000 0.999 242 V HN 0.444 nan 8.190 nan 0.000 0.423 243 L N 6.852 128.032 121.223 -0.071 0.000 2.367 243 L HA 0.611 4.951 4.340 0.000 0.000 0.275 243 L C -0.483 176.321 176.870 -0.109 0.000 1.129 243 L CA 0.671 55.431 54.840 -0.133 0.000 0.839 243 L CB 1.267 43.105 42.059 -0.368 0.000 1.133 243 L HN 0.436 nan 8.230 nan 0.000 0.453 244 V N 7.223 127.074 119.914 -0.105 0.000 2.482 244 V HA 0.428 4.548 4.120 0.000 0.000 0.295 244 V C -0.192 175.835 176.094 -0.112 0.000 1.026 244 V CA -0.359 61.893 62.300 -0.080 0.000 0.856 244 V CB 1.582 33.369 31.823 -0.061 0.000 1.001 244 V HN 0.636 nan 8.190 nan 0.000 0.424 245 I N 5.650 126.180 120.570 -0.066 0.000 2.339 245 I HA 0.485 4.655 4.170 0.000 0.000 0.290 245 I C -0.186 175.927 176.117 -0.008 0.000 0.994 245 I CA -0.228 61.015 61.300 -0.094 0.000 1.191 245 I CB 1.427 39.402 38.000 -0.040 0.000 1.343 245 I HN 0.565 nan 8.210 nan 0.000 0.458 246 N N 5.102 123.765 118.700 -0.061 0.000 2.295 246 N HA 0.531 5.271 4.740 0.000 0.000 0.293 246 N C -1.533 173.947 175.510 -0.049 0.000 1.040 246 N CA -0.011 53.030 53.050 -0.016 0.000 0.840 246 N CB 2.396 40.866 38.487 -0.027 0.000 1.468 246 N HN 0.670 nan 8.380 nan 0.000 0.478 247 S N 2.021 117.718 115.700 -0.005 0.000 2.636 247 S HA 0.421 4.891 4.470 0.000 0.000 0.268 247 S C -1.529 173.069 174.600 -0.003 0.000 1.159 247 S CA -0.579 57.593 58.200 -0.047 0.000 0.815 247 S CB 0.972 64.124 63.200 -0.080 0.000 1.130 247 S HN 0.760 nan 8.310 nan 0.000 0.471 248 N N 0.500 119.135 118.700 -0.107 0.000 2.423 248 N HA 0.347 5.087 4.740 0.000 0.000 0.262 248 N C -0.349 174.836 175.510 -0.541 0.000 1.467 248 N CA 0.370 53.328 53.050 -0.153 0.000 0.847 248 N CB 0.630 39.084 38.487 -0.054 0.000 1.394 248 N HN 1.214 nan 8.380 nan 0.000 0.495 249 G N 0.494 108.882 108.800 -0.686 0.000 2.386 249 G HA2 0.276 4.236 3.960 0.000 0.000 0.302 249 G HA3 0.276 4.236 3.960 0.000 0.000 0.302 249 G C -0.491 173.993 174.900 -0.693 0.000 1.629 249 G CA -0.225 44.380 45.100 -0.827 0.000 0.917 249 G HN 0.097 nan 8.290 nan 0.000 0.676 250 N N -1.798 116.161 118.700 -1.235 0.000 2.809 250 N HA -0.200 4.540 4.740 0.000 0.000 0.244 250 N C 0.820 176.108 175.510 -0.370 0.000 1.018 250 N CA 1.217 53.689 53.050 -0.963 0.000 0.917 250 N CB -0.972 37.195 38.487 -0.535 0.000 1.130 250 N HN 0.785 nan 8.380 nan 0.000 0.591 251 L N 1.299 122.369 121.223 -0.256 0.000 2.525 251 L HA 0.019 4.359 4.340 0.000 0.000 0.278 251 L C -0.079 176.761 176.870 -0.049 0.000 1.218 251 L CA 0.537 55.312 54.840 -0.109 0.000 0.878 251 L CB 0.196 42.172 42.059 -0.138 0.000 1.127 251 L HN 0.114 nan 8.230 nan 0.000 0.492 252 I N 5.682 126.262 120.570 0.017 0.000 2.621 252 I HA 0.243 4.413 4.170 0.000 0.000 0.276 252 I C 0.695 176.864 176.117 0.087 0.000 1.118 252 I CA -0.437 60.882 61.300 0.031 0.000 1.159 252 I CB 0.444 38.479 38.000 0.058 0.000 1.357 252 I HN 0.554 nan 8.210 nan 0.000 0.513 253 A N 8.611 131.395 122.820 -0.061 0.000 2.466 253 A HA 0.478 4.798 4.320 0.000 0.000 0.238 253 A C -2.141 175.494 177.584 0.085 0.000 1.074 253 A CA -0.485 51.502 52.037 -0.083 0.000 0.774 253 A CB -0.461 18.252 19.000 -0.477 0.000 1.015 253 A HN 0.389 nan 8.150 nan 0.000 0.498 254 P HA 0.252 nan 4.420 nan 0.000 0.277 254 P C -0.195 177.237 177.300 0.220 0.000 1.240 254 P CA -0.283 62.955 63.100 0.230 0.000 0.798 254 P CB 0.933 32.816 31.700 0.305 0.000 0.979 255 R N 0.879 121.622 120.500 0.405 0.000 2.308 255 R HA 0.337 4.677 4.340 0.000 0.000 0.202 255 R C 1.185 177.891 176.300 0.676 0.000 0.898 255 R CA 0.426 56.823 56.100 0.495 0.000 1.046 255 R CB 0.448 30.969 30.300 0.368 0.000 1.026 255 R HN 0.718 nan 8.270 nan 0.000 0.512 256 G N 0.216 109.469 108.800 0.755 0.000 2.566 256 G HA2 0.087 4.047 3.960 0.000 0.000 0.138 256 G HA3 0.087 4.047 3.960 0.000 0.000 0.138 256 G C -1.898 173.036 174.900 0.057 0.000 1.133 256 G CA -0.409 44.867 45.100 0.292 0.000 1.037 256 G HN 0.135 nan 8.290 nan 0.000 0.491 257 Y N -0.932 118.940 120.300 -0.714 0.000 2.644 257 Y HA 0.869 5.419 4.550 0.000 0.000 0.338 257 Y C -1.814 173.698 175.900 -0.646 0.000 1.119 257 Y CA -3.052 54.677 58.100 -0.618 0.000 1.060 257 Y CB 1.032 39.036 38.460 -0.761 0.000 1.294 257 Y HN 0.452 nan 8.280 nan 0.000 0.472 258 F N 1.844 121.959 119.950 0.276 0.000 2.444 258 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 258 F C 0.308 176.303 175.800 0.324 0.000 1.121 258 F CA -0.885 57.277 58.000 0.270 0.000 0.997 258 F CB 1.901 41.033 39.000 0.221 0.000 1.130 258 F HN 0.457 nan 8.300 nan 0.000 0.454 259 K N 4.450 125.134 120.400 0.474 0.000 2.379 259 K HA 0.341 4.661 4.320 0.000 0.000 0.284 259 K C -0.768 175.969 176.600 0.229 0.000 1.044 259 K CA -0.010 56.510 56.287 0.388 0.000 0.974 259 K CB 0.463 33.079 32.500 0.194 0.000 0.962 259 K HN 0.691 nan 8.250 nan 0.000 0.474 260 M N 5.689 125.409 119.600 0.201 0.000 2.167 260 M HA 0.267 4.747 4.480 0.000 0.000 0.333 260 M C 0.209 176.535 176.300 0.044 0.000 1.030 260 M CA -0.616 54.742 55.300 0.096 0.000 0.963 260 M CB 1.732 34.381 32.600 0.081 0.000 1.589 260 M HN 0.637 nan 8.290 nan 0.000 0.431 261 R N 1.330 121.820 120.500 -0.016 0.000 2.515 261 R HA 0.657 4.997 4.340 0.000 0.000 0.209 261 R C -0.451 175.831 176.300 -0.029 0.000 1.255 261 R CA -0.680 55.397 56.100 -0.038 0.000 1.006 261 R CB -0.116 30.137 30.300 -0.078 0.000 1.839 261 R HN 0.535 nan 8.270 nan 0.000 0.514 262 T N -1.949 112.584 114.554 -0.036 0.000 2.799 262 T HA 0.358 4.708 4.350 0.000 0.000 0.286 262 T C 0.784 175.464 174.700 -0.033 0.000 0.973 262 T CA -0.576 61.510 62.100 -0.024 0.000 1.035 262 T CB 1.498 70.358 68.868 -0.013 0.000 0.932 262 T HN 0.714 nan 8.240 nan 0.000 0.469 263 G N 2.260 111.047 108.800 -0.022 0.000 2.641 263 G HA2 0.066 4.026 3.960 0.000 0.000 0.278 263 G HA3 0.066 4.026 3.960 0.000 0.000 0.278 263 G C 0.882 175.785 174.900 0.004 0.000 0.655 263 G CA -0.147 44.944 45.100 -0.016 0.000 2.105 263 G HN 0.916 nan 8.290 nan 0.000 0.558 264 K N -0.901 119.496 120.400 -0.004 0.000 2.334 264 K HA 0.231 4.551 4.320 0.000 0.000 0.195 264 K C 1.051 177.707 176.600 0.094 0.000 1.045 264 K CA 0.122 56.432 56.287 0.038 0.000 1.004 264 K CB 0.434 32.948 32.500 0.024 0.000 0.837 264 K HN 0.185 nan 8.250 nan 0.000 0.510 265 S N -0.076 115.635 115.700 0.018 0.000 2.681 265 S HA 0.528 4.997 4.470 0.000 0.000 0.270 265 S C -0.438 174.214 174.600 0.087 0.000 1.209 265 S CA -0.600 57.605 58.200 0.009 0.000 0.988 265 S CB 1.322 64.382 63.200 -0.234 0.000 1.006 265 S HN 0.349 nan 8.310 nan 0.000 0.558 266 S N -0.361 115.388 115.700 0.082 0.000 2.547 266 S HA 0.611 5.081 4.470 0.000 0.000 0.270 266 S C -1.449 173.199 174.600 0.079 0.000 1.150 266 S CA -0.755 57.498 58.200 0.088 0.000 0.850 266 S CB 0.874 64.133 63.200 0.098 0.000 1.118 266 S HN 0.618 nan 8.310 nan 0.000 0.461 267 I N 3.843 124.434 120.570 0.035 0.000 2.577 267 I HA 0.784 4.954 4.170 0.000 0.000 0.305 267 I C -0.554 175.548 176.117 -0.024 0.000 0.986 267 I CA -0.694 60.587 61.300 -0.032 0.000 1.189 267 I CB 1.503 39.411 38.000 -0.153 0.000 1.355 267 I HN 0.879 nan 8.210 nan 0.000 0.476 268 M N 6.602 126.195 119.600 -0.012 0.000 2.365 268 M HA 0.489 4.969 4.480 0.000 0.000 0.287 268 M C -1.766 174.532 176.300 -0.004 0.000 1.154 268 M CA -0.593 54.701 55.300 -0.010 0.000 0.941 268 M CB 1.776 34.372 32.600 -0.007 0.000 1.704 268 M HN 0.522 nan 8.290 nan 0.000 0.479 269 R N 2.687 123.180 120.500 -0.010 0.000 2.221 269 R HA 0.635 4.975 4.340 0.000 0.000 0.327 269 R C -0.903 175.392 176.300 -0.008 0.000 1.033 269 R CA -0.393 55.702 56.100 -0.008 0.000 0.887 269 R CB 1.647 31.939 30.300 -0.014 0.000 1.057 269 R HN 0.690 nan 8.270 nan 0.000 0.455 270 S N 1.134 116.830 115.700 -0.006 0.000 2.548 270 S HA 0.103 4.573 4.470 0.000 0.000 0.278 270 S C -0.821 173.776 174.600 -0.004 0.000 1.150 270 S CA -0.816 57.381 58.200 -0.005 0.000 0.907 270 S CB 1.451 64.648 63.200 -0.004 0.000 1.108 270 S HN 0.627 nan 8.310 nan 0.000 0.459 271 D N 2.428 122.828 120.400 0.000 0.000 2.325 271 D HA 0.241 4.881 4.640 0.000 0.000 0.225 271 D C 0.769 177.072 176.300 0.004 0.000 1.096 271 D CA 0.175 54.177 54.000 0.003 0.000 0.844 271 D CB 0.658 41.463 40.800 0.007 0.000 0.925 271 D HN 0.674 nan 8.370 nan 0.000 0.513 272 A N 2.102 124.924 122.820 0.003 0.000 2.477 272 A HA 0.302 4.622 4.320 0.000 0.000 0.246 272 A C -2.175 175.412 177.584 0.005 0.000 1.078 272 A CA -0.738 51.302 52.037 0.006 0.000 0.770 272 A CB 0.118 19.123 19.000 0.009 0.000 1.011 272 A HN -0.060 nan 8.150 nan 0.000 0.494 273 P HA 0.272 nan 4.420 nan 0.000 0.270 273 P C -0.637 176.667 177.300 0.008 0.000 1.223 273 P CA 0.072 63.176 63.100 0.007 0.000 0.785 273 P CB 0.484 32.190 31.700 0.009 0.000 0.923 274 I N 1.545 122.119 120.570 0.006 0.000 2.404 274 I HA 0.335 4.505 4.170 0.000 0.000 0.293 274 I C 0.081 176.205 176.117 0.011 0.000 0.992 274 I CA -0.259 61.046 61.300 0.008 0.000 1.149 274 I CB 1.658 39.659 38.000 0.000 0.000 1.315 274 I HN 0.271 nan 8.210 nan 0.000 0.446 275 D N 2.835 123.245 120.400 0.017 0.000 2.423 275 D HA 0.393 5.033 4.640 0.000 0.000 0.235 275 D C -0.847 175.464 176.300 0.018 0.000 1.011 275 D CA -0.182 53.827 54.000 0.016 0.000 0.963 275 D CB 1.925 42.735 40.800 0.017 0.000 1.349 275 D HN 0.336 nan 8.370 nan 0.000 0.508 276 T N 1.221 115.783 114.554 0.014 0.000 2.739 276 T HA 0.533 4.883 4.350 0.000 0.000 0.298 276 T C -0.412 174.297 174.700 0.015 0.000 0.929 276 T CA -0.398 61.711 62.100 0.014 0.000 1.014 276 T CB -0.911 67.963 68.868 0.010 0.000 0.914 276 T HN 0.512 nan 8.240 nan 0.000 0.509 277 c N 2.036 120.647 118.600 0.019 0.000 3.253 277 c HA 0.693 5.263 4.570 0.000 0.000 0.342 277 c C -0.885 173.218 174.090 0.021 0.000 1.306 277 c CA -1.594 54.745 56.329 0.018 0.000 1.207 277 c CB 0.088 42.610 42.510 0.021 0.000 1.479 277 c HN 0.856 nan 8.230 nan 0.000 0.469 278 I N 1.952 122.531 120.570 0.015 0.000 2.331 278 I HA 0.708 4.878 4.170 0.000 0.000 0.292 278 I C -0.020 176.110 176.117 0.021 0.000 0.998 278 I CA 0.881 62.187 61.300 0.009 0.000 1.267 278 I CB 0.987 38.985 38.000 -0.004 0.000 1.386 278 I HN 1.026 nan 8.210 nan 0.000 0.476 279 S N 4.660 120.381 115.700 0.035 0.000 2.560 279 S HA 0.305 4.775 4.470 0.000 0.000 0.283 279 S C 0.063 174.725 174.600 0.104 0.000 1.141 279 S CA -0.489 57.746 58.200 0.058 0.000 0.902 279 S CB 1.292 64.531 63.200 0.065 0.000 1.104 279 S HN 0.772 nan 8.310 nan 0.000 0.454 280 E N 1.906 122.164 120.200 0.098 0.000 2.190 280 E HA 0.170 4.520 4.350 0.000 0.000 0.191 280 E C 0.445 177.160 176.600 0.191 0.000 0.978 280 E CA 0.684 57.187 56.400 0.170 0.000 0.839 280 E CB 0.378 30.123 29.700 0.075 0.000 0.787 280 E HN 0.523 nan 8.360 nan 0.000 0.473 281 c N 1.282 119.940 118.600 0.098 0.000 2.255 281 c HA 0.648 5.218 4.570 0.000 0.000 0.326 281 c C -0.267 173.868 174.090 0.075 0.000 1.258 281 c CA -0.877 55.483 56.329 0.051 0.000 1.676 281 c CB -1.353 41.175 42.510 0.031 0.000 2.314 281 c HN 0.303 nan 8.230 nan 0.000 0.509 282 I N 4.978 125.597 120.570 0.082 0.000 2.493 282 I HA 0.550 4.720 4.170 0.000 0.000 0.298 282 I C 0.464 176.627 176.117 0.076 0.000 0.998 282 I CA 0.176 61.536 61.300 0.101 0.000 1.137 282 I CB 2.202 40.291 38.000 0.149 0.000 1.310 282 I HN 0.584 nan 8.210 nan 0.000 0.445 283 T N 4.540 119.127 114.554 0.054 0.000 2.883 283 T HA 0.408 4.758 4.350 0.000 0.000 0.296 283 T C -2.242 172.471 174.700 0.022 0.000 1.117 283 T CA -1.874 60.245 62.100 0.031 0.000 1.006 283 T CB 1.964 70.845 68.868 0.021 0.000 1.191 283 T HN 0.205 nan 8.240 nan 0.000 0.508 284 P HA -0.034 nan 4.420 nan 0.000 0.219 284 P C 0.529 177.832 177.300 0.005 0.000 1.146 284 P CA 1.165 64.265 63.100 0.000 0.000 0.808 284 P CB 0.062 31.754 31.700 -0.014 0.000 0.779 285 N N -1.552 117.153 118.700 0.008 0.000 2.422 285 N HA 0.241 4.981 4.740 0.000 0.000 0.181 285 N C 1.003 176.525 175.510 0.021 0.000 1.080 285 N CA 0.888 53.946 53.050 0.014 0.000 0.893 285 N CB 0.142 38.639 38.487 0.017 0.000 0.973 285 N HN 0.149 nan 8.380 nan 0.000 0.456 286 G N -1.058 107.758 108.800 0.026 0.000 2.293 286 G HA2 -0.044 3.916 3.960 0.000 0.000 0.282 286 G HA3 -0.044 3.916 3.960 0.000 0.000 0.282 286 G C -1.343 173.583 174.900 0.042 0.000 1.299 286 G CA -0.848 44.271 45.100 0.032 0.000 1.018 286 G HN 0.026 nan 8.290 nan 0.000 0.478 287 S N 0.139 115.866 115.700 0.045 0.000 2.562 287 S HA 0.717 5.187 4.470 0.000 0.000 0.275 287 S C 0.399 175.026 174.600 0.045 0.000 1.281 287 S CA 0.090 58.321 58.200 0.053 0.000 1.045 287 S CB 0.698 63.932 63.200 0.056 0.000 0.962 287 S HN 1.169 nan 8.310 nan 0.000 0.503 288 I N -0.133 120.466 120.570 0.047 0.000 2.647 288 I HA 0.622 4.792 4.170 0.000 0.000 0.295 288 I C -2.910 173.231 176.117 0.040 0.000 1.078 288 I CA -3.063 58.263 61.300 0.043 0.000 1.048 288 I CB 2.381 40.410 38.000 0.049 0.000 1.239 288 I HN 0.314 nan 8.210 nan 0.000 0.421 289 P HA 0.109 nan 4.420 nan 0.000 0.276 289 P C -0.477 176.836 177.300 0.022 0.000 1.230 289 P CA -0.178 62.938 63.100 0.027 0.000 0.776 289 P CB 0.550 32.264 31.700 0.024 0.000 0.888 290 N N 1.106 119.815 118.700 0.014 0.000 2.346 290 N HA -0.075 4.665 4.740 0.000 0.000 0.225 290 N C 0.342 175.847 175.510 -0.008 0.000 1.144 290 N CA -0.045 53.006 53.050 0.001 0.000 0.837 290 N CB -0.882 37.602 38.487 -0.005 0.000 1.069 290 N HN 0.358 nan 8.380 nan 0.000 0.487 291 D N -0.136 120.264 120.400 0.000 0.000 2.162 291 D HA -0.089 4.551 4.640 0.000 0.000 0.203 291 D C 0.015 176.311 176.300 -0.006 0.000 0.967 291 D CA 0.966 54.965 54.000 -0.002 0.000 0.840 291 D CB 0.042 40.845 40.800 0.005 0.000 0.972 291 D HN 0.166 nan 8.370 nan 0.000 0.482 292 K N 0.624 121.025 120.400 0.002 0.000 2.118 292 K HA 0.225 4.545 4.320 0.000 0.000 0.264 292 K C -1.667 174.908 176.600 -0.043 0.000 1.000 292 K CA -1.675 54.615 56.287 0.006 0.000 0.929 292 K CB 1.301 33.827 32.500 0.043 0.000 1.021 292 K HN -0.027 nan 8.250 nan 0.000 0.463 293 P HA -0.046 nan 4.420 nan 0.000 0.231 293 P C -0.555 176.395 177.300 -0.582 0.000 1.168 293 P CA 0.917 63.819 63.100 -0.330 0.000 0.779 293 P CB 0.356 31.821 31.700 -0.391 0.000 0.844 294 F N 0.571 120.526 119.950 0.009 0.000 2.547 294 F HA 0.388 4.915 4.527 -0.000 0.000 0.316 294 F C 0.258 176.070 175.800 0.020 0.000 1.121 294 F CA -0.974 57.031 58.000 0.008 0.000 0.911 294 F CB 1.791 40.780 39.000 -0.018 0.000 1.179 294 F HN -0.245 nan 8.300 nan 0.000 0.443 295 Q N 1.483 121.413 119.800 0.216 0.000 2.348 295 Q HA 0.451 4.791 4.340 0.000 0.000 0.271 295 Q C -0.504 175.630 176.000 0.224 0.000 1.067 295 Q CA -0.740 55.175 55.803 0.186 0.000 0.839 295 Q CB 1.702 30.537 28.738 0.161 0.000 1.354 295 Q HN 0.574 nan 8.270 nan 0.000 0.447 296 N N 1.209 120.028 118.700 0.199 0.000 2.160 296 N HA 0.017 4.757 4.740 0.000 0.000 0.226 296 N C -0.042 175.699 175.510 0.385 0.000 1.256 296 N CA 0.057 53.229 53.050 0.204 0.000 0.890 296 N CB 0.403 38.911 38.487 0.034 0.000 1.116 296 N HN 0.351 nan 8.380 nan 0.000 0.517 297 V N 0.769 120.845 119.914 0.271 0.000 2.343 297 V HA -0.052 4.068 4.120 0.000 0.000 0.247 297 V C 0.585 176.743 176.094 0.108 0.000 1.051 297 V CA 1.691 64.089 62.300 0.163 0.000 1.036 297 V CB -0.823 31.059 31.823 0.099 0.000 0.654 297 V HN 0.576 nan 8.190 nan 0.000 0.451 298 N N -2.028 116.674 118.700 0.004 0.000 2.815 298 N HA 0.136 4.876 4.740 0.000 0.000 0.253 298 N C 0.396 175.509 175.510 -0.662 0.000 1.202 298 N CA -0.400 52.490 53.050 -0.268 0.000 0.925 298 N CB 0.923 39.341 38.487 -0.116 0.000 1.622 298 N HN 0.025 nan 8.380 nan 0.000 0.497 299 K N 1.554 121.425 120.400 -0.882 0.000 2.432 299 K HA 0.122 4.442 4.320 0.000 0.000 0.196 299 K C -0.361 176.062 176.600 -0.295 0.000 1.038 299 K CA 0.796 56.609 56.287 -0.791 0.000 0.986 299 K CB -0.066 32.090 32.500 -0.572 0.000 0.782 299 K HN 0.439 nan 8.250 nan 0.000 0.485 300 I N 2.402 122.850 120.570 -0.203 0.000 2.339 300 I HA 0.168 4.338 4.170 0.000 0.000 0.290 300 I C -0.282 175.808 176.117 -0.044 0.000 0.994 300 I CA -0.278 60.970 61.300 -0.085 0.000 1.191 300 I CB 1.976 39.942 38.000 -0.057 0.000 1.343 300 I HN 0.145 nan 8.210 nan 0.000 0.458 301 T N 1.835 116.388 114.554 -0.001 0.000 2.816 301 T HA 0.608 4.958 4.350 0.000 0.000 0.299 301 T C -1.394 173.355 174.700 0.081 0.000 1.230 301 T CA -0.884 61.233 62.100 0.029 0.000 1.007 301 T CB 1.677 70.550 68.868 0.008 0.000 1.289 301 T HN 0.302 nan 8.240 nan 0.000 0.508 302 Y N 0.105 120.370 120.300 -0.059 0.000 2.442 302 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 302 Y C 0.306 176.118 175.900 -0.146 0.000 0.976 302 Y CA 0.574 58.607 58.100 -0.112 0.000 1.040 302 Y CB 1.445 39.815 38.460 -0.150 0.000 1.228 302 Y HN 1.584 nan 8.280 nan 0.000 0.451 303 G N 2.419 110.598 108.800 -1.035 0.000 2.781 303 G HA2 0.194 4.154 3.960 0.000 0.000 0.683 303 G HA3 0.194 4.154 3.960 0.000 0.000 0.683 303 G C -0.499 174.257 174.900 -0.240 0.000 1.390 303 G CA -0.495 44.223 45.100 -0.636 0.000 0.850 303 G HN 1.609 nan 8.290 nan 0.000 0.557 304 A N -0.275 122.474 122.820 -0.119 0.000 2.544 304 A HA 0.385 4.705 4.320 0.000 0.000 0.286 304 A C 1.027 178.582 177.584 -0.047 0.000 1.274 304 A CA 1.288 53.286 52.037 -0.066 0.000 0.943 304 A CB -1.176 17.804 19.000 -0.034 0.000 1.032 304 A HN 1.730 nan 8.150 nan 0.000 0.560 305 c N 3.366 121.934 118.600 -0.053 0.000 2.529 305 c HA 0.642 5.212 4.570 0.000 0.000 0.329 305 c C -2.003 172.070 174.090 -0.028 0.000 1.194 305 c CA -0.977 55.335 56.329 -0.028 0.000 1.779 305 c CB 1.343 43.842 42.510 -0.018 0.000 2.322 305 c HN 0.717 nan 8.230 nan 0.000 0.500 306 P HA 0.166 nan 4.420 nan 0.000 0.269 306 P C -0.764 176.536 177.300 0.000 0.000 1.215 306 P CA -0.221 62.857 63.100 -0.037 0.000 0.780 306 P CB 0.446 32.152 31.700 0.010 0.000 0.898 307 K N 2.512 122.874 120.400 -0.063 0.000 2.401 307 K HA 0.049 4.369 4.320 0.000 0.000 0.278 307 K C -0.605 176.132 176.600 0.228 0.000 1.018 307 K CA -0.311 56.010 56.287 0.056 0.000 0.981 307 K CB 0.023 32.520 32.500 -0.006 0.000 0.933 307 K HN 0.305 nan 8.250 nan 0.000 0.477 308 Y N 3.958 124.321 120.300 0.106 0.000 2.411 308 Y HA 0.270 4.820 4.550 0.000 0.000 0.333 308 Y C -0.529 175.450 175.900 0.131 0.000 1.186 308 Y CA -0.043 58.122 58.100 0.108 0.000 1.381 308 Y CB 0.660 39.159 38.460 0.065 0.000 1.273 308 Y HN 0.359 nan 8.280 nan 0.000 0.546 309 V N 0.000 119.414 119.914 -0.834 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 61.885 62.300 -0.692 0.000 1.235 309 V CB 0.000 31.639 31.823 -0.307 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556