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 1xmm_1_A DATA FIRST_RESID 40 DATA SEQUENCE VRLPFSGFRL QKVLRESARD KIIFLHGKVX XXXXXXXXED AVVILEKTPF DATA SEQUENCE QVEQVAQLLT GSPELQLQFS NXIYSTYHLF PPRQLNDVKT TVVYPATEKH DATA SEQUENCE LQKYLRQDLR LIRETGDDYR NITLPHLESQ SLSIQWVYNI LDKKAEADRI DATA SEQUENCE VFENPDPSDG FVLIPDLKWN QQQLDDLYLI AICHRRGIRS LRDLTPEHLP DATA SEQUENCE LLRNILHQGQ EAILQRYRMK GDHLRVYLHY LPSYYHLHVH FTALGFEAPG DATA SEQUENCE SGVERAHLLA EVIENLECDP RHYQQRTLTF ALRADDPLLK LLQEAQQ 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 40 V HA 0.000 nan 4.120 nan 0.000 0.244 40 V C 0.000 176.041 176.094 -0.088 0.000 1.182 40 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 40 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 41 R N 0.116 120.554 120.500 -0.103 0.000 2.803 41 R HA 0.839 5.179 4.340 -0.000 0.000 0.276 41 R C -0.957 175.223 176.300 -0.201 0.000 0.978 41 R CA -0.833 55.185 56.100 -0.138 0.000 0.939 41 R CB 1.871 32.102 30.300 -0.114 0.000 1.179 41 R HN 0.887 nan 8.270 nan 0.000 0.472 42 L N 3.640 124.679 121.223 -0.307 0.000 2.473 42 L HA 0.244 4.584 4.340 -0.000 0.000 0.268 42 L C -1.240 175.323 176.870 -0.511 0.000 1.215 42 L CA -1.552 52.976 54.840 -0.521 0.000 0.823 42 L CB 0.711 42.233 42.059 -0.895 0.000 1.099 42 L HN 0.682 nan 8.230 nan 0.000 0.483 43 P HA 0.028 nan 4.420 nan 0.000 0.253 43 P C -0.718 176.417 177.300 -0.275 0.000 1.260 43 P CA 0.503 63.460 63.100 -0.238 0.000 0.800 43 P CB -0.143 31.554 31.700 -0.006 0.000 1.162 44 F N -1.890 117.878 119.950 -0.304 0.000 2.664 44 F HA 0.742 5.269 4.527 0.000 0.000 0.317 44 F C -0.491 175.218 175.800 -0.152 0.000 1.108 44 F CA -1.906 55.893 58.000 -0.336 0.000 0.957 44 F CB 0.498 39.107 39.000 -0.651 0.000 1.365 44 F HN -0.262 nan 8.300 nan 0.000 0.475 45 S N 0.083 115.928 115.700 0.241 0.000 2.532 45 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 45 S C -0.074 174.673 174.600 0.246 0.000 1.083 45 S CA -0.255 58.053 58.200 0.180 0.000 1.025 45 S CB 0.944 64.194 63.200 0.082 0.000 1.056 45 S HN 2.475 nan 8.310 nan 0.000 0.494 46 G N 0.583 109.510 108.800 0.212 0.000 2.855 46 G HA2 0.108 4.068 3.960 -0.000 0.000 0.352 46 G HA3 0.108 4.068 3.960 -0.000 0.000 0.352 46 G C -0.826 174.259 174.900 0.307 0.000 1.415 46 G CA -0.146 45.066 45.100 0.187 0.000 0.871 46 G HN 1.937 nan 8.290 nan 0.000 0.543 47 F N -0.079 119.878 119.950 0.012 0.000 3.130 47 F HA 0.536 5.063 4.527 0.000 0.000 0.349 47 F C -0.332 175.434 175.800 -0.056 0.000 1.158 47 F CA -0.726 57.242 58.000 -0.054 0.000 1.274 47 F CB 0.901 39.921 39.000 0.033 0.000 1.594 47 F HN 0.576 nan 8.300 nan 0.000 0.720 48 R N 5.442 125.680 120.500 -0.437 0.000 2.233 48 R HA 0.455 4.795 4.340 -0.000 0.000 0.334 48 R C -0.830 175.165 176.300 -0.509 0.000 1.037 48 R CA -1.045 54.869 56.100 -0.311 0.000 0.920 48 R CB 1.192 31.362 30.300 -0.218 0.000 1.137 48 R HN 0.600 nan 8.270 nan 0.000 0.492 49 L N 3.365 124.413 121.223 -0.292 0.000 2.737 49 L HA -0.127 4.213 4.340 -0.000 0.000 0.275 49 L C 0.791 177.530 176.870 -0.218 0.000 1.179 49 L CA 0.907 55.636 54.840 -0.186 0.000 0.970 49 L CB 0.476 42.590 42.059 0.093 0.000 1.268 49 L HN 0.617 nan 8.230 nan 0.000 0.485 50 Q N 3.752 123.344 119.800 -0.347 0.000 2.165 50 Q HA 0.090 4.430 4.340 -0.000 0.000 0.197 50 Q C 0.257 176.181 176.000 -0.126 0.000 0.952 50 Q CA 0.961 56.569 55.803 -0.326 0.000 0.848 50 Q CB 0.149 28.441 28.738 -0.743 0.000 0.931 50 Q HN 0.714 nan 8.270 nan 0.000 0.470 51 K N -0.828 119.549 120.400 -0.038 0.000 2.598 51 K HA 0.259 4.579 4.320 -0.000 0.000 0.271 51 K C -1.584 175.097 176.600 0.134 0.000 0.947 51 K CA -0.309 56.023 56.287 0.075 0.000 0.854 51 K CB 1.793 34.372 32.500 0.131 0.000 1.401 51 K HN -0.209 nan 8.250 nan 0.000 0.415 52 V N 6.398 126.387 119.914 0.125 0.000 2.387 52 V HA 0.100 4.220 4.120 -0.000 0.000 0.260 52 V C 1.442 177.628 176.094 0.154 0.000 1.054 52 V CA -0.131 62.259 62.300 0.149 0.000 0.967 52 V CB 0.353 32.249 31.823 0.121 0.000 1.036 52 V HN 0.757 nan 8.190 nan 0.000 0.481 53 L N 3.504 124.845 121.223 0.198 0.000 1.994 53 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 53 L C 1.360 178.293 176.870 0.105 0.000 1.071 53 L CA 1.502 56.441 54.840 0.165 0.000 0.745 53 L CB -0.094 42.097 42.059 0.221 0.000 0.892 53 L HN 0.602 nan 8.230 nan 0.000 0.431 54 R N -0.224 120.365 120.500 0.148 0.000 2.584 54 R HA 0.373 4.713 4.340 -0.000 0.000 0.276 54 R C -1.403 175.042 176.300 0.241 0.000 1.046 54 R CA -0.464 55.687 56.100 0.084 0.000 0.906 54 R CB 1.902 32.066 30.300 -0.228 0.000 1.215 54 R HN -0.013 nan 8.270 nan 0.000 0.449 55 E N 2.216 122.516 120.200 0.165 0.000 2.290 55 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 55 E C -2.042 174.636 176.600 0.130 0.000 0.889 55 E CA -0.528 55.970 56.400 0.164 0.000 0.760 55 E CB 2.200 31.973 29.700 0.121 0.000 1.206 55 E HN 0.436 nan 8.360 nan 0.000 0.419 56 S N 2.708 118.490 115.700 0.137 0.000 2.614 56 S HA 0.601 5.071 4.470 -0.000 0.000 0.288 56 S C 0.101 174.757 174.600 0.094 0.000 1.137 56 S CA 0.197 58.464 58.200 0.110 0.000 0.992 56 S CB 1.467 64.744 63.200 0.128 0.000 1.026 56 S HN 0.633 nan 8.310 nan 0.000 0.486 57 A N 5.351 128.218 122.820 0.078 0.000 1.930 57 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 57 A C 2.228 179.856 177.584 0.073 0.000 1.176 57 A CA 0.452 52.532 52.037 0.072 0.000 0.632 57 A CB -0.360 18.679 19.000 0.065 0.000 0.819 57 A HN 0.804 nan 8.150 nan 0.000 0.445 58 R N 0.794 121.336 120.500 0.071 0.000 2.122 58 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 58 R C 0.675 177.024 176.300 0.082 0.000 1.129 58 R CA 2.022 58.164 56.100 0.070 0.000 0.925 58 R CB -0.659 29.678 30.300 0.063 0.000 0.850 58 R HN 0.760 nan 8.270 nan 0.000 0.431 59 D N -0.459 119.997 120.400 0.093 0.000 2.463 59 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 59 D C -0.628 175.730 176.300 0.098 0.000 1.174 59 D CA -0.368 53.696 54.000 0.106 0.000 0.829 59 D CB 0.012 40.888 40.800 0.127 0.000 0.993 59 D HN -0.086 nan 8.370 nan 0.000 0.497 60 K N -0.038 120.413 120.400 0.084 0.000 3.689 60 K HA -0.187 4.133 4.320 -0.000 0.000 0.276 60 K C -0.675 175.953 176.600 0.046 0.000 0.932 60 K CA 0.479 56.803 56.287 0.062 0.000 0.758 60 K CB -1.577 30.952 32.500 0.047 0.000 1.500 60 K HN 0.644 nan 8.250 nan 0.000 0.448 61 I N 0.269 120.880 120.570 0.068 0.000 2.802 61 I HA 0.649 4.819 4.170 -0.000 0.000 0.298 61 I C -1.356 174.801 176.117 0.067 0.000 1.176 61 I CA -1.437 59.881 61.300 0.030 0.000 1.025 61 I CB 1.510 39.554 38.000 0.073 0.000 1.243 61 I HN 0.292 nan 8.210 nan 0.000 0.424 62 I N 5.658 126.199 120.570 -0.049 0.000 2.656 62 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 62 I C -1.846 174.212 176.117 -0.098 0.000 1.144 62 I CA -0.388 60.944 61.300 0.053 0.000 1.038 62 I CB 1.821 39.848 38.000 0.045 0.000 1.244 62 I HN 0.410 nan 8.210 nan 0.000 0.420 63 F N 7.326 127.289 119.950 0.020 0.000 2.449 63 F HA 0.588 5.115 4.527 0.000 0.000 0.342 63 F C -0.644 175.201 175.800 0.075 0.000 1.127 63 F CA -0.554 57.446 58.000 0.001 0.000 0.975 63 F CB 1.591 40.586 39.000 -0.010 0.000 1.146 63 F HN 0.106 nan 8.300 nan 0.000 0.444 64 L N 3.585 124.950 121.223 0.238 0.000 2.362 64 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 64 L C -0.542 176.554 176.870 0.377 0.000 0.998 64 L CA -0.711 54.310 54.840 0.300 0.000 0.820 64 L CB 2.190 44.434 42.059 0.308 0.000 1.270 64 L HN 0.661 nan 8.230 nan 0.000 0.415 65 H N 2.473 121.661 119.070 0.196 0.000 2.556 65 H HA 0.585 5.141 4.556 -0.000 0.000 0.310 65 H C -0.638 174.640 175.328 -0.083 0.000 1.057 65 H CA -0.532 55.572 56.048 0.095 0.000 1.264 65 H CB 1.531 31.339 29.762 0.076 0.000 1.404 65 H HN 0.749 nan 8.280 nan 0.000 0.462 66 G N 4.337 112.972 108.800 -0.276 0.000 2.533 66 G HA2 0.262 4.222 3.960 -0.000 0.000 0.304 66 G HA3 0.262 4.222 3.960 -0.000 0.000 0.304 66 G C -1.107 173.402 174.900 -0.651 0.000 1.263 66 G CA -0.830 43.668 45.100 -1.003 0.000 0.964 66 G HN 0.472 nan 8.290 nan 0.000 0.479 67 K N -0.096 119.926 120.400 -0.631 0.000 2.110 67 K HA 0.648 4.968 4.320 -0.000 0.000 0.263 67 K C 0.115 176.483 176.600 -0.387 0.000 0.975 67 K CA -0.403 55.664 56.287 -0.367 0.000 0.895 67 K CB 1.870 34.217 32.500 -0.256 0.000 1.060 67 K HN 0.646 nan 8.250 nan 0.000 0.448 79 D N 1.171 121.625 120.400 0.089 0.000 2.193 79 D HA 0.706 5.346 4.640 -0.000 0.000 0.249 79 D C -0.468 175.924 176.300 0.152 0.000 1.034 79 D CA -0.385 53.690 54.000 0.125 0.000 0.902 79 D CB 2.050 42.924 40.800 0.124 0.000 1.182 79 D HN 0.416 nan 8.370 nan 0.000 0.436 80 A N 1.244 124.142 122.820 0.130 0.000 2.486 80 A HA 0.538 4.858 4.320 -0.000 0.000 0.300 80 A C -1.001 176.720 177.584 0.227 0.000 1.048 80 A CA -0.680 51.453 52.037 0.160 0.000 0.696 80 A CB 1.458 20.406 19.000 -0.087 0.000 1.278 80 A HN 0.291 nan 8.150 nan 0.000 0.405 81 V N 1.946 122.003 119.914 0.239 0.000 2.435 81 V HA 0.542 4.662 4.120 -0.000 0.000 0.290 81 V C -0.381 175.831 176.094 0.196 0.000 1.030 81 V CA -0.484 61.958 62.300 0.236 0.000 0.881 81 V CB 1.446 33.399 31.823 0.217 0.000 0.983 81 V HN 0.651 nan 8.190 nan 0.000 0.445 82 V N 5.940 125.960 119.914 0.178 0.000 2.444 82 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 82 V C -0.318 175.725 176.094 -0.084 0.000 1.022 82 V CA -0.477 61.855 62.300 0.055 0.000 0.850 82 V CB 1.730 33.561 31.823 0.014 0.000 0.992 82 V HN 0.615 nan 8.190 nan 0.000 0.426 83 I N 5.815 126.265 120.570 -0.199 0.000 2.377 83 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 83 I C -0.592 175.351 176.117 -0.289 0.000 0.987 83 I CA -0.652 60.408 61.300 -0.400 0.000 1.185 83 I CB 1.538 39.190 38.000 -0.579 0.000 1.341 83 I HN 0.374 nan 8.210 nan 0.000 0.455 84 L N 5.622 126.678 121.223 -0.279 0.000 2.356 84 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 84 L C -0.189 176.577 176.870 -0.174 0.000 0.996 84 L CA -0.074 54.655 54.840 -0.186 0.000 0.822 84 L CB 1.802 43.779 42.059 -0.137 0.000 1.256 84 L HN 0.611 nan 8.230 nan 0.000 0.413 85 E N 3.413 123.534 120.200 -0.132 0.000 2.263 85 E HA 0.331 4.680 4.350 -0.000 0.000 0.268 85 E C -0.968 175.592 176.600 -0.068 0.000 0.884 85 E CA -0.901 55.446 56.400 -0.089 0.000 0.766 85 E CB 1.364 31.018 29.700 -0.076 0.000 1.196 85 E HN 0.272 nan 8.360 nan 0.000 0.416 86 K N 1.773 122.142 120.400 -0.052 0.000 2.380 86 K HA 0.113 4.433 4.320 -0.000 0.000 0.267 86 K C 0.207 176.756 176.600 -0.086 0.000 0.990 86 K CA 0.145 56.388 56.287 -0.074 0.000 0.946 86 K CB 0.713 33.176 32.500 -0.061 0.000 0.937 86 K HN 0.646 nan 8.250 nan 0.000 0.491 87 T N -0.488 113.979 114.554 -0.145 0.000 2.943 87 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 87 T C -2.267 172.305 174.700 -0.213 0.000 1.015 87 T CA -1.919 60.096 62.100 -0.143 0.000 1.042 87 T CB 1.043 69.827 68.868 -0.140 0.000 1.055 87 T HN 0.215 nan 8.240 nan 0.000 0.500 88 P HA 0.276 nan 4.420 nan 0.000 0.269 88 P C -0.755 176.451 177.300 -0.156 0.000 1.217 88 P CA -0.473 62.577 63.100 -0.082 0.000 0.783 88 P CB 0.157 31.855 31.700 -0.003 0.000 0.898 89 F N -0.111 119.849 119.950 0.017 0.000 2.389 89 F HA 0.248 4.775 4.527 -0.001 0.000 0.337 89 F C 1.248 177.056 175.800 0.013 0.000 1.112 89 F CA 0.065 58.072 58.000 0.012 0.000 1.192 89 F CB 0.711 39.717 39.000 0.011 0.000 1.185 89 F HN 0.191 nan 8.300 nan 0.000 0.552 90 Q N 1.332 121.255 119.800 0.205 0.000 2.331 90 Q HA 0.246 4.586 4.340 -0.000 0.000 0.257 90 Q C 0.842 176.915 176.000 0.121 0.000 0.957 90 Q CA -0.399 55.478 55.803 0.123 0.000 0.923 90 Q CB 1.668 30.451 28.738 0.075 0.000 1.212 90 Q HN 0.631 nan 8.270 nan 0.000 0.443 91 V N 1.101 121.068 119.914 0.090 0.000 2.295 91 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 91 V C 1.167 177.284 176.094 0.039 0.000 1.049 91 V CA 1.846 64.181 62.300 0.058 0.000 1.024 91 V CB -0.356 31.493 31.823 0.043 0.000 0.648 91 V HN 0.808 nan 8.190 nan 0.000 0.447 92 E N -0.102 120.121 120.200 0.038 0.000 2.338 92 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 92 E C 2.169 178.785 176.600 0.026 0.000 1.007 92 E CA 1.226 57.642 56.400 0.026 0.000 0.849 92 E CB -0.053 29.662 29.700 0.025 0.000 0.774 92 E HN 0.723 nan 8.360 nan 0.000 0.506 93 Q N -0.844 118.979 119.800 0.039 0.000 2.378 93 Q HA 0.047 4.387 4.340 -0.000 0.000 0.216 93 Q C 1.862 177.890 176.000 0.048 0.000 0.892 93 Q CA 0.146 55.974 55.803 0.041 0.000 0.931 93 Q CB 0.713 29.478 28.738 0.046 0.000 1.086 93 Q HN 0.044 nan 8.270 nan 0.000 0.528 94 V N 0.417 120.363 119.914 0.053 0.000 2.407 94 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 94 V C 2.102 178.190 176.094 -0.010 0.000 1.041 94 V CA 1.664 63.980 62.300 0.026 0.000 1.040 94 V CB -0.707 31.109 31.823 -0.012 0.000 0.671 94 V HN 0.388 nan 8.190 nan 0.000 0.455 95 A N -0.815 121.999 122.820 -0.010 0.000 1.978 95 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 95 A C 2.213 179.791 177.584 -0.011 0.000 1.170 95 A CA 2.137 54.164 52.037 -0.017 0.000 0.636 95 A CB -0.460 18.534 19.000 -0.011 0.000 0.810 95 A HN 0.603 nan 8.150 nan 0.000 0.448 96 Q N -1.062 118.738 119.800 -0.000 0.000 2.049 96 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 96 Q C 2.027 178.026 176.000 -0.002 0.000 0.971 96 Q CA 1.443 57.247 55.803 0.001 0.000 0.833 96 Q CB -0.195 28.548 28.738 0.009 0.000 0.896 96 Q HN 0.568 nan 8.270 nan 0.000 0.434 97 L N 0.555 121.780 121.223 0.002 0.000 2.046 97 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 97 L C 1.975 178.835 176.870 -0.017 0.000 1.077 97 L CA 1.567 56.408 54.840 0.001 0.000 0.747 97 L CB -0.303 41.765 42.059 0.014 0.000 0.896 97 L HN 0.268 nan 8.230 nan 0.000 0.432 98 L N -1.526 119.679 121.223 -0.030 0.000 2.109 98 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 98 L C 2.460 179.305 176.870 -0.042 0.000 1.086 98 L CA 1.603 56.413 54.840 -0.050 0.000 0.760 98 L CB -0.763 41.258 42.059 -0.063 0.000 0.910 98 L HN 0.302 nan 8.230 nan 0.000 0.437 99 T N -0.802 113.734 114.554 -0.030 0.000 3.023 99 T HA 0.038 4.387 4.350 -0.000 0.000 0.266 99 T C 1.178 175.867 174.700 -0.019 0.000 1.093 99 T CA 0.845 62.931 62.100 -0.024 0.000 1.129 99 T CB -0.085 68.772 68.868 -0.018 0.000 0.899 99 T HN 0.455 nan 8.240 nan 0.000 0.491 100 G N 0.208 108.998 108.800 -0.016 0.000 3.229 100 G HA2 0.343 4.302 3.960 -0.000 0.000 0.165 100 G HA3 0.343 4.302 3.960 -0.000 0.000 0.165 100 G C -0.448 174.443 174.900 -0.014 0.000 1.753 100 G CA -0.296 44.797 45.100 -0.011 0.000 1.054 100 G HN 0.349 nan 8.290 nan 0.000 0.544 101 S N 2.011 117.706 115.700 -0.008 0.000 2.577 101 S HA 0.506 4.976 4.470 -0.000 0.000 0.294 101 S C -2.451 172.146 174.600 -0.004 0.000 1.161 101 S CA -0.650 57.545 58.200 -0.007 0.000 1.143 101 S CB 1.423 64.623 63.200 -0.000 0.000 0.991 101 S HN 0.311 nan 8.310 nan 0.000 0.475 102 P HA 0.237 nan 4.420 nan 0.000 0.274 102 P C -0.500 176.806 177.300 0.010 0.000 1.231 102 P CA -0.515 62.578 63.100 -0.012 0.000 0.790 102 P CB 0.521 32.187 31.700 -0.056 0.000 0.951 103 E N 2.302 122.532 120.200 0.050 0.000 1.993 103 E HA 0.260 4.610 4.350 -0.000 0.000 0.271 103 E C -0.825 175.854 176.600 0.132 0.000 1.008 103 E CA -0.293 56.166 56.400 0.098 0.000 0.814 103 E CB -0.199 29.587 29.700 0.144 0.000 1.098 103 E HN 0.347 nan 8.360 nan 0.000 0.407 104 L N 2.869 124.149 121.223 0.095 0.000 2.331 104 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 104 L C -0.186 176.822 176.870 0.231 0.000 1.015 104 L CA -1.038 53.874 54.840 0.120 0.000 0.807 104 L CB 1.726 43.759 42.059 -0.044 0.000 1.293 104 L HN 0.493 nan 8.230 nan 0.000 0.451 105 Q N 1.349 121.348 119.800 0.331 0.000 2.371 105 Q HA 0.313 4.653 4.340 -0.000 0.000 0.244 105 Q C -1.430 174.729 176.000 0.264 0.000 0.882 105 Q CA -0.561 55.422 55.803 0.300 0.000 0.866 105 Q CB 2.620 31.561 28.738 0.337 0.000 1.399 105 Q HN 0.360 nan 8.270 nan 0.000 0.432 106 L N 2.214 123.525 121.223 0.146 0.000 2.485 106 L HA 0.004 4.344 4.340 -0.000 0.000 0.275 106 L C 0.683 177.458 176.870 -0.159 0.000 1.207 106 L CA 1.474 56.231 54.840 -0.139 0.000 0.855 106 L CB 0.829 42.815 42.059 -0.122 0.000 1.114 106 L HN 0.858 nan 8.230 nan 0.000 0.485 107 Q N 2.891 122.502 119.800 -0.315 0.000 2.618 107 Q HA 0.317 4.657 4.340 -0.000 0.000 0.209 107 Q C -0.528 175.110 176.000 -0.604 0.000 0.797 107 Q CA -0.145 55.413 55.803 -0.408 0.000 0.888 107 Q CB 0.367 28.846 28.738 -0.432 0.000 1.244 107 Q HN 0.571 nan 8.270 nan 0.000 0.626 108 F N -0.139 119.709 119.950 -0.171 0.000 2.618 108 F HA 0.682 5.208 4.527 -0.000 0.000 0.332 108 F C -0.359 175.350 175.800 -0.152 0.000 1.061 108 F CA -0.883 57.045 58.000 -0.121 0.000 0.974 108 F CB 2.538 41.490 39.000 -0.080 0.000 1.310 108 F HN -0.102 nan 8.300 nan 0.000 0.491 109 S N 0.652 116.438 115.700 0.143 0.000 2.558 109 S HA 0.525 4.995 4.470 -0.000 0.000 0.277 109 S C -1.593 173.047 174.600 0.067 0.000 1.143 109 S CA -0.656 57.574 58.200 0.050 0.000 0.865 109 S CB 1.741 64.939 63.200 -0.004 0.000 1.102 109 S HN 0.751 nan 8.310 nan 0.000 0.454 113 Y N 5.016 125.320 120.300 0.007 0.000 2.436 113 Y HA 0.536 5.087 4.550 0.000 0.000 0.336 113 Y C 1.094 177.000 175.900 0.010 0.000 1.049 113 Y CA 0.194 58.298 58.100 0.007 0.000 1.294 113 Y CB 0.822 39.274 38.460 -0.013 0.000 1.179 113 Y HN 0.327 nan 8.280 nan 0.000 0.520 114 S N 1.490 117.261 115.700 0.118 0.000 2.542 114 S HA 0.820 5.290 4.470 -0.000 0.000 0.293 114 S C -0.543 174.060 174.600 0.005 0.000 1.089 114 S CA -0.855 57.369 58.200 0.040 0.000 0.961 114 S CB 2.171 65.413 63.200 0.069 0.000 1.062 114 S HN 0.425 nan 8.310 nan 0.000 0.483 115 T N 2.105 116.537 114.554 -0.203 0.000 2.893 115 T HA 0.720 5.070 4.350 -0.000 0.000 0.291 115 T C -1.723 172.691 174.700 -0.477 0.000 1.028 115 T CA -0.285 61.733 62.100 -0.138 0.000 0.995 115 T CB 0.749 69.642 68.868 0.040 0.000 1.051 115 T HN 0.644 nan 8.240 nan 0.000 0.470 116 Y N 0.076 120.309 120.300 -0.112 0.000 2.625 116 Y HA 0.437 4.987 4.550 0.001 0.000 0.338 116 Y C 0.054 175.774 175.900 -0.300 0.000 1.123 116 Y CA -1.250 56.758 58.100 -0.153 0.000 1.046 116 Y CB 1.389 39.812 38.460 -0.061 0.000 1.299 116 Y HN 0.560 nan 8.280 nan 0.000 0.464 117 H N 2.064 121.200 119.070 0.110 0.000 2.488 117 H HA 0.426 4.981 4.556 -0.000 0.000 0.322 117 H C -1.234 173.992 175.328 -0.171 0.000 1.078 117 H CA -0.578 55.410 56.048 -0.099 0.000 1.260 117 H CB 2.049 31.756 29.762 -0.091 0.000 1.425 117 H HN 0.453 nan 8.280 nan 0.000 0.471 118 L N 3.961 125.055 121.223 -0.215 0.000 2.313 118 L HA 0.391 4.731 4.340 -0.000 0.000 0.283 118 L C -1.444 175.189 176.870 -0.395 0.000 1.013 118 L CA -0.377 54.359 54.840 -0.174 0.000 0.816 118 L CB 0.559 42.575 42.059 -0.072 0.000 1.236 118 L HN 0.329 nan 8.230 nan 0.000 0.419 119 F N 6.288 126.287 119.950 0.081 0.000 2.359 119 F HA 0.523 5.050 4.527 -0.001 0.000 0.370 119 F C -1.951 173.876 175.800 0.045 0.000 1.077 119 F CA -1.726 56.310 58.000 0.060 0.000 1.136 119 F CB 0.566 39.592 39.000 0.044 0.000 1.387 119 F HN 0.435 nan 8.300 nan 0.000 0.468 120 P HA 0.239 nan 4.420 nan 0.000 0.275 120 P C -2.369 174.990 177.300 0.099 0.000 1.266 120 P CA -1.211 61.954 63.100 0.108 0.000 0.793 120 P CB 0.031 31.787 31.700 0.095 0.000 1.074 121 P HA 0.166 nan 4.420 nan 0.000 0.275 121 P C 0.874 178.197 177.300 0.038 0.000 1.270 121 P CA -0.261 62.867 63.100 0.048 0.000 0.791 121 P CB 0.839 32.559 31.700 0.034 0.000 1.089 122 R N -0.402 120.111 120.500 0.022 0.000 2.117 122 R HA -0.193 4.146 4.340 -0.000 0.000 0.243 122 R C 2.262 178.562 176.300 0.001 0.000 1.143 122 R CA 1.583 57.688 56.100 0.009 0.000 0.968 122 R CB -0.360 29.940 30.300 -0.001 0.000 0.863 122 R HN 0.529 nan 8.270 nan 0.000 0.444 123 Q N 0.308 120.111 119.800 0.005 0.000 2.124 123 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 123 Q C 1.549 177.547 176.000 -0.005 0.000 0.977 123 Q CA 1.253 57.055 55.803 -0.002 0.000 0.850 123 Q CB 0.135 28.877 28.738 0.005 0.000 0.901 123 Q HN 0.235 nan 8.270 nan 0.000 0.429 124 L N 1.078 122.308 121.223 0.010 0.000 2.591 124 L HA 0.017 4.357 4.340 -0.000 0.000 0.228 124 L C 0.973 177.819 176.870 -0.040 0.000 1.133 124 L CA 0.524 55.367 54.840 0.004 0.000 0.880 124 L CB -0.008 42.093 42.059 0.070 0.000 1.033 124 L HN 0.059 nan 8.230 nan 0.000 0.450 125 N N -1.030 117.654 118.700 -0.027 0.000 2.270 125 N HA -0.018 4.722 4.740 -0.000 0.000 0.198 125 N C 0.201 175.677 175.510 -0.056 0.000 1.117 125 N CA 0.017 53.047 53.050 -0.033 0.000 0.845 125 N CB -0.099 38.391 38.487 0.004 0.000 0.980 125 N HN 0.186 nan 8.380 nan 0.000 0.486 126 D N 1.195 121.553 120.400 -0.069 0.000 2.586 126 D HA -0.058 4.582 4.640 -0.000 0.000 0.234 126 D C -0.561 175.686 176.300 -0.089 0.000 1.132 126 D CA 0.525 54.479 54.000 -0.076 0.000 0.860 126 D CB 0.739 41.490 40.800 -0.080 0.000 1.159 126 D HN -0.204 nan 8.370 nan 0.000 0.490 127 V N 5.273 125.139 119.914 -0.081 0.000 2.409 127 V HA 0.165 4.285 4.120 -0.000 0.000 0.291 127 V C 0.405 176.445 176.094 -0.090 0.000 1.020 127 V CA -0.979 61.270 62.300 -0.085 0.000 0.848 127 V CB 1.601 33.377 31.823 -0.077 0.000 0.990 127 V HN 0.476 nan 8.190 nan 0.000 0.430 128 K N 3.433 123.780 120.400 -0.090 0.000 2.378 128 K HA 0.287 4.606 4.320 -0.000 0.000 0.288 128 K C -0.325 176.211 176.600 -0.107 0.000 1.057 128 K CA 0.169 56.402 56.287 -0.090 0.000 0.971 128 K CB 0.331 32.788 32.500 -0.072 0.000 0.975 128 K HN 0.740 nan 8.250 nan 0.000 0.475 129 T N 3.627 118.117 114.554 -0.107 0.000 2.786 129 T HA 0.260 4.610 4.350 -0.000 0.000 0.283 129 T C -0.926 173.710 174.700 -0.106 0.000 0.992 129 T CA -0.606 61.425 62.100 -0.116 0.000 0.954 129 T CB 1.595 70.396 68.868 -0.112 0.000 0.934 129 T HN 0.502 nan 8.240 nan 0.000 0.440 130 T N 2.875 117.360 114.554 -0.115 0.000 2.824 130 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 130 T C -0.485 174.186 174.700 -0.047 0.000 0.993 130 T CA -0.532 61.516 62.100 -0.087 0.000 0.967 130 T CB 1.350 70.153 68.868 -0.108 0.000 0.960 130 T HN 0.331 nan 8.240 nan 0.000 0.441 131 V N 3.698 123.619 119.914 0.011 0.000 2.495 131 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 131 V C -0.357 175.817 176.094 0.135 0.000 1.031 131 V CA -0.780 61.585 62.300 0.107 0.000 0.871 131 V CB 1.950 33.863 31.823 0.149 0.000 0.988 131 V HN 0.710 nan 8.190 nan 0.000 0.432 132 V N 5.617 125.635 119.914 0.173 0.000 2.357 132 V HA 0.543 4.663 4.120 -0.000 0.000 0.284 132 V C -1.009 175.212 176.094 0.213 0.000 1.018 132 V CA -0.599 61.791 62.300 0.151 0.000 0.841 132 V CB 1.107 33.020 31.823 0.150 0.000 0.991 132 V HN 0.821 nan 8.190 nan 0.000 0.437 133 Y N 6.566 126.896 120.300 0.050 0.000 2.348 133 Y HA 0.653 5.203 4.550 -0.000 0.000 0.321 133 Y C -2.791 173.140 175.900 0.052 0.000 1.163 133 Y CA -2.125 56.020 58.100 0.077 0.000 1.070 133 Y CB 1.853 40.452 38.460 0.231 0.000 1.250 133 Y HN 0.601 nan 8.280 nan 0.000 0.425 134 P HA 0.508 nan 4.420 nan 0.000 0.276 134 P C -0.836 176.335 177.300 -0.215 0.000 1.243 134 P CA -0.180 62.656 63.100 -0.439 0.000 0.768 134 P CB 1.085 32.540 31.700 -0.408 0.000 0.856 135 A N 2.860 125.610 122.820 -0.117 0.000 2.425 135 A HA 0.490 4.810 4.320 -0.000 0.000 0.249 135 A C 0.848 178.359 177.584 -0.120 0.000 1.084 135 A CA -0.077 51.828 52.037 -0.220 0.000 0.781 135 A CB -0.201 18.780 19.000 -0.032 0.000 1.019 135 A HN 0.659 nan 8.150 nan 0.000 0.490 136 T N -0.827 113.690 114.554 -0.062 0.000 2.897 136 T HA 0.396 4.746 4.350 -0.000 0.000 0.278 136 T C 0.892 175.661 174.700 0.115 0.000 0.981 136 T CA 0.115 62.271 62.100 0.093 0.000 0.973 136 T CB 1.001 69.987 68.868 0.197 0.000 1.092 136 T HN 0.557 nan 8.240 nan 0.000 0.543 137 E N 0.351 120.589 120.200 0.063 0.000 2.118 137 E HA -0.125 4.224 4.350 -0.000 0.000 0.195 137 E C 1.904 178.519 176.600 0.026 0.000 0.992 137 E CA 1.503 57.919 56.400 0.026 0.000 0.804 137 E CB -0.302 29.408 29.700 0.016 0.000 0.741 137 E HN 0.583 nan 8.360 nan 0.000 0.458 138 K N -0.569 119.857 120.400 0.044 0.000 2.097 138 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 138 K C 2.109 178.632 176.600 -0.129 0.000 1.049 138 K CA 1.506 57.765 56.287 -0.047 0.000 0.933 138 K CB -0.427 32.026 32.500 -0.078 0.000 0.717 138 K HN 0.391 nan 8.250 nan 0.000 0.442 139 H N 0.835 119.863 119.070 -0.070 0.000 2.387 139 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 139 H C 2.060 177.354 175.328 -0.056 0.000 1.090 139 H CA 1.128 57.127 56.048 -0.082 0.000 1.332 139 H CB -0.226 29.599 29.762 0.104 0.000 1.386 139 H HN 0.039 nan 8.280 nan 0.000 0.516 140 L N -0.048 121.222 121.223 0.078 0.000 2.141 140 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 140 L C 2.047 178.914 176.870 -0.005 0.000 1.094 140 L CA 1.220 56.068 54.840 0.014 0.000 0.763 140 L CB -0.289 41.691 42.059 -0.130 0.000 0.908 140 L HN 0.350 nan 8.230 nan 0.000 0.437 141 Q N -0.217 119.553 119.800 -0.050 0.000 2.163 141 Q HA -0.149 4.190 4.340 -0.000 0.000 0.198 141 Q C 2.133 178.062 176.000 -0.118 0.000 0.954 141 Q CA 0.691 56.456 55.803 -0.062 0.000 0.851 141 Q CB 0.017 28.723 28.738 -0.054 0.000 0.928 141 Q HN 0.335 nan 8.270 nan 0.000 0.459 142 K N 0.581 120.845 120.400 -0.228 0.000 2.063 142 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 142 K C 1.220 177.608 176.600 -0.352 0.000 1.048 142 K CA 1.463 57.524 56.287 -0.377 0.000 0.928 142 K CB -0.006 32.098 32.500 -0.660 0.000 0.713 142 K HN 0.288 nan 8.250 nan 0.000 0.442 143 Y N 0.105 120.357 120.300 -0.079 0.000 2.482 143 Y HA 0.081 4.631 4.550 -0.000 0.000 0.270 143 Y C 0.477 176.242 175.900 -0.224 0.000 1.152 143 Y CA -1.060 56.927 58.100 -0.188 0.000 1.292 143 Y CB 0.404 38.852 38.460 -0.021 0.000 1.070 143 Y HN 0.045 nan 8.280 nan 0.000 0.528 144 L N 1.739 122.965 121.223 0.005 0.000 2.455 144 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 144 L C 0.430 177.274 176.870 -0.044 0.000 1.174 144 L CA -0.307 54.532 54.840 -0.002 0.000 0.869 144 L CB 0.375 42.441 42.059 0.011 0.000 1.130 144 L HN 0.017 nan 8.230 nan 0.000 0.474 145 R N 4.540 125.019 120.500 -0.034 0.000 2.473 145 R HA 0.104 4.444 4.340 -0.000 0.000 0.315 145 R C -0.697 175.591 176.300 -0.020 0.000 0.972 145 R CA 0.239 56.320 56.100 -0.032 0.000 1.047 145 R CB 0.094 30.389 30.300 -0.007 0.000 0.932 145 R HN 0.644 nan 8.270 nan 0.000 0.411 146 Q N 1.350 121.134 119.800 -0.027 0.000 2.421 146 Q HA 0.120 4.459 4.340 -0.000 0.000 0.280 146 Q C -1.100 174.888 176.000 -0.019 0.000 1.085 146 Q CA -0.901 54.890 55.803 -0.020 0.000 0.807 146 Q CB 2.361 31.085 28.738 -0.023 0.000 1.405 146 Q HN 0.527 nan 8.270 nan 0.000 0.419 147 D N 1.200 121.591 120.400 -0.015 0.000 2.450 147 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 147 D C -0.720 175.569 176.300 -0.019 0.000 1.162 147 D CA 0.241 54.232 54.000 -0.015 0.000 0.879 147 D CB 0.423 41.215 40.800 -0.013 0.000 1.163 147 D HN 0.275 nan 8.370 nan 0.000 0.472 148 L N 4.360 125.571 121.223 -0.021 0.000 2.325 148 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 148 L C 0.530 177.383 176.870 -0.027 0.000 1.054 148 L CA -0.995 53.832 54.840 -0.022 0.000 0.804 148 L CB 1.100 43.145 42.059 -0.022 0.000 1.200 148 L HN 0.336 nan 8.230 nan 0.000 0.436 149 R N 2.627 123.107 120.500 -0.033 0.000 2.740 149 R HA 0.582 4.922 4.340 -0.000 0.000 0.282 149 R C -1.036 175.219 176.300 -0.074 0.000 0.969 149 R CA -1.130 54.941 56.100 -0.048 0.000 0.918 149 R CB 1.888 32.159 30.300 -0.049 0.000 1.175 149 R HN 0.292 nan 8.270 nan 0.000 0.464 150 L N 2.142 123.313 121.223 -0.086 0.000 2.375 150 L HA 0.460 4.799 4.340 -0.000 0.000 0.271 150 L C -0.242 176.514 176.870 -0.190 0.000 1.107 150 L CA -0.181 54.583 54.840 -0.128 0.000 0.806 150 L CB 0.645 42.651 42.059 -0.089 0.000 1.146 150 L HN 0.424 nan 8.230 nan 0.000 0.447 151 I N 3.390 123.763 120.570 -0.329 0.000 2.656 151 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 151 I C -0.624 175.266 176.117 -0.377 0.000 1.144 151 I CA -0.557 60.519 61.300 -0.373 0.000 1.038 151 I CB 2.220 39.919 38.000 -0.501 0.000 1.244 151 I HN 0.556 nan 8.210 nan 0.000 0.420 152 R N 4.227 124.617 120.500 -0.184 0.000 2.239 152 R HA 0.285 4.625 4.340 -0.000 0.000 0.332 152 R C -0.172 176.120 176.300 -0.014 0.000 0.988 152 R CA -0.517 55.537 56.100 -0.077 0.000 0.859 152 R CB 1.534 31.812 30.300 -0.037 0.000 1.148 152 R HN 0.510 nan 8.270 nan 0.000 0.482 153 E N 3.521 123.771 120.200 0.082 0.000 2.089 153 E HA 0.071 4.421 4.350 -0.000 0.000 0.284 153 E C -0.185 176.516 176.600 0.168 0.000 1.023 153 E CA -0.388 56.131 56.400 0.198 0.000 0.819 153 E CB 0.939 30.935 29.700 0.493 0.000 1.076 153 E HN 0.519 nan 8.360 nan 0.000 0.396 154 T N 1.141 115.765 114.554 0.116 0.000 2.766 154 T HA 0.218 4.568 4.350 -0.000 0.000 0.295 154 T C 1.403 176.172 174.700 0.115 0.000 1.024 154 T CA -0.191 61.958 62.100 0.081 0.000 1.018 154 T CB 1.344 70.244 68.868 0.052 0.000 1.002 154 T HN 0.478 nan 8.240 nan 0.000 0.532 155 G N 0.366 109.210 108.800 0.073 0.000 2.440 155 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 155 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 155 G C 1.144 176.132 174.900 0.147 0.000 1.154 155 G CA 0.815 45.974 45.100 0.098 0.000 0.767 155 G HN 0.783 nan 8.290 nan 0.000 0.552 156 D N 0.759 121.217 120.400 0.097 0.000 2.144 156 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 156 D C 2.078 178.433 176.300 0.090 0.000 0.978 156 D CA 0.755 54.803 54.000 0.080 0.000 0.833 156 D CB -0.272 40.557 40.800 0.048 0.000 0.961 156 D HN 0.155 nan 8.370 nan 0.000 0.470 157 D N -0.314 120.152 120.400 0.110 0.000 2.149 157 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 157 D C 1.881 178.281 176.300 0.166 0.000 0.990 157 D CA 0.663 54.735 54.000 0.120 0.000 0.839 157 D CB -0.327 40.553 40.800 0.134 0.000 0.948 157 D HN 0.299 nan 8.370 nan 0.000 0.460 158 Y N 1.724 122.089 120.300 0.107 0.000 2.200 158 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 158 Y C 2.288 178.240 175.900 0.087 0.000 1.137 158 Y CA 1.492 59.667 58.100 0.124 0.000 1.163 158 Y CB -0.035 38.502 38.460 0.128 0.000 0.988 158 Y HN -0.187 nan 8.280 nan 0.000 0.518 159 R N -0.162 120.322 120.500 -0.027 0.000 2.073 159 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 159 R C 1.576 177.809 176.300 -0.111 0.000 1.120 159 R CA 1.406 57.434 56.100 -0.120 0.000 0.967 159 R CB -0.217 30.093 30.300 0.017 0.000 0.862 159 R HN 0.392 nan 8.270 nan 0.000 0.436 160 N N -0.381 118.294 118.700 -0.043 0.000 2.424 160 N HA 0.021 4.761 4.740 -0.000 0.000 0.178 160 N C 1.198 176.691 175.510 -0.029 0.000 1.060 160 N CA 0.817 53.850 53.050 -0.028 0.000 0.901 160 N CB 0.551 39.037 38.487 -0.002 0.000 0.979 160 N HN 0.176 nan 8.380 nan 0.000 0.451 161 I N -0.571 119.981 120.570 -0.029 0.000 3.685 161 I HA 0.043 4.213 4.170 -0.000 0.000 0.258 161 I C 1.731 177.852 176.117 0.006 0.000 1.135 161 I CA 0.644 61.943 61.300 -0.002 0.000 1.436 161 I CB -1.083 36.933 38.000 0.026 0.000 1.670 161 I HN -0.139 nan 8.210 nan 0.000 0.424 162 T N 2.926 117.490 114.554 0.016 0.000 2.674 162 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 162 T C 2.054 176.714 174.700 -0.067 0.000 1.039 162 T CA 1.352 63.491 62.100 0.066 0.000 1.150 162 T CB -0.315 68.697 68.868 0.240 0.000 0.864 162 T HN 0.145 nan 8.240 nan 0.000 0.427 163 L N 1.211 122.220 121.223 -0.357 0.000 1.994 163 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 163 L C -0.747 176.005 176.870 -0.198 0.000 1.071 163 L CA 1.841 56.444 54.840 -0.395 0.000 0.745 163 L CB -1.312 40.344 42.059 -0.672 0.000 0.892 163 L HN 0.196 nan 8.230 nan 0.000 0.431 164 P HA -0.194 nan 4.420 nan 0.000 0.216 164 P C 1.185 178.464 177.300 -0.035 0.000 1.150 164 P CA 1.524 64.580 63.100 -0.074 0.000 0.837 164 P CB -0.112 31.560 31.700 -0.047 0.000 0.786 165 H N -0.350 118.662 119.070 -0.096 0.000 2.353 165 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 165 H C 1.848 177.107 175.328 -0.115 0.000 1.090 165 H CA 1.324 57.323 56.048 -0.082 0.000 1.327 165 H CB -1.043 28.685 29.762 -0.057 0.000 1.383 165 H HN -0.039 nan 8.280 nan 0.000 0.508 166 L N 0.065 121.127 121.223 -0.268 0.000 2.191 166 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 166 L C 1.697 178.366 176.870 -0.335 0.000 1.103 166 L CA 1.716 56.311 54.840 -0.408 0.000 0.769 166 L CB -0.193 41.633 42.059 -0.389 0.000 0.908 166 L HN 0.401 nan 8.230 nan 0.000 0.438 167 E N -1.040 119.029 120.200 -0.219 0.000 2.299 167 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 167 E C 2.130 178.653 176.600 -0.129 0.000 0.998 167 E CA 0.759 57.071 56.400 -0.147 0.000 0.851 167 E CB 0.250 29.891 29.700 -0.098 0.000 0.795 167 E HN 0.442 nan 8.360 nan 0.000 0.492 168 S N 0.307 115.915 115.700 -0.154 0.000 2.343 168 S HA -0.116 4.354 4.470 -0.000 0.000 0.219 168 S C 0.862 175.388 174.600 -0.124 0.000 1.033 168 S CA 1.123 59.250 58.200 -0.120 0.000 1.014 168 S CB 0.047 63.178 63.200 -0.116 0.000 0.915 168 S HN 0.083 nan 8.310 nan 0.000 0.435 169 Q N -1.123 118.562 119.800 -0.192 0.000 2.633 169 Q HA 0.560 4.900 4.340 -0.000 0.000 0.289 169 Q C -1.607 174.283 176.000 -0.183 0.000 0.940 169 Q CA -0.424 55.293 55.803 -0.142 0.000 0.785 169 Q CB 1.922 30.609 28.738 -0.085 0.000 1.467 169 Q HN 0.350 nan 8.270 nan 0.000 0.401 170 S N -0.529 115.114 115.700 -0.094 0.000 2.656 170 S HA 0.676 5.146 4.470 -0.000 0.000 0.273 170 S C -1.060 173.557 174.600 0.029 0.000 1.168 170 S CA -0.962 57.211 58.200 -0.045 0.000 0.817 170 S CB 0.341 63.528 63.200 -0.022 0.000 1.146 170 S HN 0.549 nan 8.310 nan 0.000 0.475 171 L N 2.217 123.468 121.223 0.048 0.000 2.485 171 L HA 0.267 4.606 4.340 -0.000 0.000 0.275 171 L C 1.129 178.122 176.870 0.205 0.000 1.207 171 L CA -0.117 54.777 54.840 0.090 0.000 0.855 171 L CB 0.691 42.739 42.059 -0.018 0.000 1.114 171 L HN 0.884 nan 8.230 nan 0.000 0.485 172 S N 2.784 118.616 115.700 0.220 0.000 2.558 172 S HA 0.060 4.530 4.470 -0.000 0.000 0.291 172 S C 0.725 175.431 174.600 0.178 0.000 1.306 172 S CA -0.454 57.849 58.200 0.172 0.000 1.056 172 S CB 0.245 63.547 63.200 0.169 0.000 0.836 172 S HN 0.435 nan 8.310 nan 0.000 0.504 173 I N 4.371 124.891 120.570 -0.084 0.000 3.856 173 I HA 0.130 4.300 4.170 -0.000 0.000 0.333 173 I C 1.625 177.293 176.117 -0.749 0.000 1.525 173 I CA 0.184 61.206 61.300 -0.464 0.000 1.173 173 I CB -0.395 37.262 38.000 -0.572 0.000 1.175 173 I HN 0.683 nan 8.210 nan 0.000 0.424 174 Q N 1.872 121.497 119.800 -0.292 0.000 2.224 174 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 174 Q C 2.126 178.055 176.000 -0.118 0.000 0.970 174 Q CA 1.668 57.382 55.803 -0.149 0.000 0.865 174 Q CB -0.125 28.643 28.738 0.050 0.000 0.922 174 Q HN 0.658 nan 8.270 nan 0.000 0.445 175 W N -1.437 119.740 121.300 -0.205 0.000 2.436 175 W HA 0.011 4.670 4.660 -0.000 0.000 0.284 175 W C 1.207 177.588 176.519 -0.229 0.000 1.225 175 W CA 0.768 58.002 57.345 -0.186 0.000 1.271 175 W CB -0.836 28.498 29.460 -0.210 0.000 1.114 175 W HN -0.041 nan 8.180 nan 0.000 0.559 176 V N 1.586 120.757 119.914 -1.239 0.000 2.307 176 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 176 V C 2.378 178.131 176.094 -0.567 0.000 1.045 176 V CA 1.997 63.565 62.300 -1.220 0.000 1.024 176 V CB -1.346 29.525 31.823 -1.586 0.000 0.651 176 V HN 0.135 nan 8.190 nan 0.000 0.449 177 Y N 0.283 120.321 120.300 -0.437 0.000 2.274 177 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 177 Y C 2.655 178.466 175.900 -0.149 0.000 1.145 177 Y CA 0.878 58.834 58.100 -0.239 0.000 1.203 177 Y CB -0.267 38.105 38.460 -0.147 0.000 0.984 177 Y HN 0.339 nan 8.280 nan 0.000 0.533 178 N N 0.596 119.308 118.700 0.020 0.000 2.142 178 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 178 N C 1.734 177.247 175.510 0.005 0.000 1.023 178 N CA 1.208 54.277 53.050 0.031 0.000 0.852 178 N CB -0.396 38.125 38.487 0.056 0.000 0.998 178 N HN 0.338 nan 8.380 nan 0.000 0.424 179 I N 0.762 121.313 120.570 -0.031 0.000 2.226 179 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 179 I C 1.845 177.925 176.117 -0.060 0.000 1.100 179 I CA 0.916 62.195 61.300 -0.036 0.000 1.374 179 I CB -0.180 37.791 38.000 -0.047 0.000 1.057 179 I HN 0.068 nan 8.210 nan 0.000 0.413 180 L N 0.017 121.185 121.223 -0.093 0.000 2.217 180 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 180 L C 1.300 178.202 176.870 0.053 0.000 1.107 180 L CA 0.942 55.736 54.840 -0.076 0.000 0.783 180 L CB -0.452 41.554 42.059 -0.087 0.000 0.919 180 L HN 0.237 nan 8.230 nan 0.000 0.442 181 D N -0.787 119.632 120.400 0.031 0.000 2.349 181 D HA 0.006 4.646 4.640 -0.000 0.000 0.214 181 D C 0.560 176.872 176.300 0.020 0.000 1.063 181 D CA 0.081 54.100 54.000 0.031 0.000 0.847 181 D CB 0.341 41.152 40.800 0.018 0.000 0.933 181 D HN -0.017 nan 8.370 nan 0.000 0.513 182 K N -0.364 120.046 120.400 0.015 0.000 3.391 182 K HA -0.204 4.116 4.320 -0.000 0.000 0.307 182 K C 0.720 177.326 176.600 0.009 0.000 1.304 182 K CA 0.485 56.777 56.287 0.008 0.000 0.904 182 K CB -2.050 30.452 32.500 0.004 0.000 1.293 182 K HN 0.309 nan 8.250 nan 0.000 0.470 183 K N 0.159 120.568 120.400 0.015 0.000 2.426 183 K HA 0.205 4.525 4.320 -0.000 0.000 0.193 183 K C 0.628 177.242 176.600 0.023 0.000 1.028 183 K CA 0.846 57.144 56.287 0.019 0.000 1.047 183 K CB 0.498 33.012 32.500 0.024 0.000 0.821 183 K HN 0.349 nan 8.250 nan 0.000 0.513 184 A N 0.787 123.623 122.820 0.026 0.000 2.547 184 A HA 0.357 4.677 4.320 -0.000 0.000 0.297 184 A C -0.770 176.832 177.584 0.030 0.000 1.056 184 A CA -0.597 51.459 52.037 0.031 0.000 0.688 184 A CB 0.981 20.010 19.000 0.049 0.000 1.282 184 A HN 0.316 nan 8.150 nan 0.000 0.400 185 E N -0.410 119.804 120.200 0.024 0.000 3.286 185 E HA -0.310 4.040 4.350 -0.000 0.000 0.292 185 E C 1.190 177.799 176.600 0.016 0.000 0.928 185 E CA 0.816 57.230 56.400 0.023 0.000 0.982 185 E CB -1.892 27.834 29.700 0.043 0.000 1.500 185 E HN 1.260 nan 8.360 nan 0.000 0.441 186 A N 1.615 124.440 122.820 0.008 0.000 1.933 186 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 186 A C 1.815 179.397 177.584 -0.003 0.000 1.175 186 A CA 1.969 54.006 52.037 -0.000 0.000 0.628 186 A CB -0.302 18.696 19.000 -0.003 0.000 0.814 186 A HN 0.418 nan 8.150 nan 0.000 0.444 187 D N -0.722 119.676 120.400 -0.003 0.000 2.378 187 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 187 D C 1.385 177.683 176.300 -0.002 0.000 1.012 187 D CA 0.583 54.579 54.000 -0.007 0.000 0.905 187 D CB -0.375 40.419 40.800 -0.011 0.000 0.895 187 D HN 0.508 nan 8.370 nan 0.000 0.532 188 R N -0.198 120.307 120.500 0.008 0.000 2.362 188 R HA 0.356 4.696 4.340 -0.000 0.000 0.227 188 R C 0.522 176.849 176.300 0.044 0.000 0.905 188 R CA -0.391 55.723 56.100 0.023 0.000 1.067 188 R CB 0.430 30.747 30.300 0.027 0.000 1.078 188 R HN 0.149 nan 8.270 nan 0.000 0.516 189 I N 1.082 121.668 120.570 0.026 0.000 2.752 189 I HA -0.176 3.994 4.170 -0.000 0.000 0.289 189 I C 1.284 177.423 176.117 0.037 0.000 1.197 189 I CA 0.258 61.572 61.300 0.024 0.000 1.432 189 I CB 1.007 38.996 38.000 -0.017 0.000 1.359 189 I HN -0.040 nan 8.210 nan 0.000 0.571 190 V N 7.229 127.189 119.914 0.076 0.000 2.672 190 V HA 0.090 4.210 4.120 -0.000 0.000 0.242 190 V C 0.057 176.241 176.094 0.151 0.000 1.059 190 V CA 0.783 63.140 62.300 0.094 0.000 1.081 190 V CB 0.112 32.019 31.823 0.141 0.000 0.752 190 V HN 0.631 nan 8.190 nan 0.000 0.472 191 F N 0.289 120.210 119.950 -0.048 0.000 2.615 191 F HA 0.566 5.093 4.527 -0.000 0.000 0.312 191 F C -0.958 174.723 175.800 -0.197 0.000 1.119 191 F CA -0.867 57.073 58.000 -0.100 0.000 0.979 191 F CB 1.540 40.493 39.000 -0.078 0.000 1.266 191 F HN -0.010 nan 8.300 nan 0.000 0.444 192 E N 4.532 124.108 120.200 -1.038 0.000 2.199 192 E HA 0.267 4.617 4.350 -0.000 0.000 0.265 192 E C -1.692 174.176 176.600 -1.219 0.000 0.882 192 E CA -0.820 55.030 56.400 -0.917 0.000 0.759 192 E CB 1.281 30.736 29.700 -0.408 0.000 1.148 192 E HN 0.572 nan 8.360 nan 0.000 0.412 193 N N 5.975 124.078 118.700 -0.996 0.000 2.485 193 N HA 0.200 4.940 4.740 -0.000 0.000 0.243 193 N C -1.977 173.413 175.510 -0.201 0.000 0.987 193 N CA -2.277 50.486 53.050 -0.478 0.000 0.940 193 N CB 1.429 39.783 38.487 -0.221 0.000 1.122 193 N HN 0.363 nan 8.380 nan 0.000 0.509 194 P HA 0.019 nan 4.420 nan 0.000 0.245 194 P C -0.316 176.821 177.300 -0.272 0.000 1.212 194 P CA 0.052 62.998 63.100 -0.257 0.000 0.774 194 P CB 0.056 31.622 31.700 -0.224 0.000 0.999 195 D N 1.549 121.890 120.400 -0.098 0.000 2.472 195 D HA -0.015 4.625 4.640 -0.000 0.000 0.248 195 D C -1.171 175.104 176.300 -0.042 0.000 1.174 195 D CA -1.286 52.686 54.000 -0.046 0.000 0.883 195 D CB 0.766 41.587 40.800 0.034 0.000 1.149 195 D HN -0.009 nan 8.370 nan 0.000 0.488 196 P HA -0.163 nan 4.420 nan 0.000 0.216 196 P C 0.860 178.209 177.300 0.081 0.000 1.150 196 P CA 0.824 63.911 63.100 -0.022 0.000 0.843 196 P CB 0.232 31.916 31.700 -0.027 0.000 0.787 197 S N -1.840 113.907 115.700 0.080 0.000 2.452 197 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 197 S C 1.254 175.941 174.600 0.144 0.000 1.057 197 S CA 0.614 58.877 58.200 0.106 0.000 0.949 197 S CB -0.534 62.712 63.200 0.077 0.000 0.836 197 S HN -0.046 nan 8.310 nan 0.000 0.518 198 D N 1.121 121.607 120.400 0.143 0.000 2.369 198 D HA 0.287 4.927 4.640 -0.000 0.000 0.211 198 D C 0.730 177.186 176.300 0.259 0.000 1.077 198 D CA 0.135 54.241 54.000 0.178 0.000 0.842 198 D CB 0.328 41.217 40.800 0.148 0.000 0.947 198 D HN 0.409 nan 8.370 nan 0.000 0.509 199 G N 0.237 109.196 108.800 0.265 0.000 2.535 199 G HA2 0.576 4.536 3.960 -0.000 0.000 0.303 199 G HA3 0.576 4.536 3.960 -0.000 0.000 0.303 199 G C -0.475 174.724 174.900 0.498 0.000 1.237 199 G CA -0.578 44.724 45.100 0.338 0.000 0.986 199 G HN 0.140 nan 8.290 nan 0.000 0.494 200 F N -3.066 117.008 119.950 0.206 0.000 2.858 200 F HA 0.670 5.197 4.527 -0.000 0.000 0.319 200 F C -1.521 174.264 175.800 -0.026 0.000 1.166 200 F CA -1.421 56.618 58.000 0.065 0.000 0.899 200 F CB 1.380 40.438 39.000 0.097 0.000 1.332 200 F HN 0.457 nan 8.300 nan 0.000 0.461 201 V N 2.312 122.207 119.914 -0.032 0.000 2.487 201 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 201 V C -1.144 175.053 176.094 0.171 0.000 1.028 201 V CA -0.621 61.613 62.300 -0.111 0.000 0.860 201 V CB 1.608 33.339 31.823 -0.153 0.000 0.991 201 V HN 0.794 nan 8.190 nan 0.000 0.427 202 L N 6.423 127.750 121.223 0.172 0.000 2.282 202 L HA 0.746 5.086 4.340 -0.000 0.000 0.288 202 L C -0.711 176.255 176.870 0.160 0.000 1.033 202 L CA 0.313 55.304 54.840 0.251 0.000 0.807 202 L CB 1.021 43.265 42.059 0.307 0.000 1.209 202 L HN 0.670 nan 8.230 nan 0.000 0.423 203 I N 5.798 126.469 120.570 0.169 0.000 2.827 203 I HA 0.509 4.679 4.170 -0.000 0.000 0.298 203 I C -2.412 173.838 176.117 0.221 0.000 1.235 203 I CA -2.285 59.116 61.300 0.167 0.000 1.021 203 I CB 2.965 41.041 38.000 0.127 0.000 1.259 203 I HN 0.504 nan 8.210 nan 0.000 0.427 204 P HA 0.053 nan 4.420 nan 0.000 0.264 204 P C -1.320 176.121 177.300 0.235 0.000 1.193 204 P CA 0.166 63.475 63.100 0.348 0.000 0.763 204 P CB 0.277 32.140 31.700 0.271 0.000 0.810 205 D N 1.723 122.270 120.400 0.245 0.000 2.382 205 D HA -0.013 4.627 4.640 -0.000 0.000 0.240 205 D C 1.345 177.646 176.300 0.002 0.000 1.146 205 D CA -0.131 53.892 54.000 0.038 0.000 0.897 205 D CB 0.546 41.190 40.800 -0.259 0.000 1.197 205 D HN 0.249 nan 8.370 nan 0.000 0.432 206 L N 2.799 123.962 121.223 -0.100 0.000 2.127 206 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 206 L C 1.755 178.592 176.870 -0.054 0.000 1.089 206 L CA 1.408 56.188 54.840 -0.100 0.000 0.757 206 L CB -0.092 41.857 42.059 -0.183 0.000 0.899 206 L HN 0.420 nan 8.230 nan 0.000 0.434 207 K N -0.975 119.380 120.400 -0.075 0.000 2.211 207 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 207 K C 0.167 176.848 176.600 0.136 0.000 1.050 207 K CA 0.622 56.914 56.287 0.008 0.000 0.945 207 K CB -0.162 32.320 32.500 -0.030 0.000 0.732 207 K HN 0.302 nan 8.250 nan 0.000 0.451 208 W N 3.268 124.526 121.300 -0.069 0.000 2.335 208 W HA 0.083 4.742 4.660 -0.001 0.000 0.306 208 W C 0.504 176.995 176.519 -0.046 0.000 1.216 208 W CA -1.486 55.840 57.345 -0.032 0.000 1.237 208 W CB 0.326 29.798 29.460 0.019 0.000 1.243 208 W HN 0.075 nan 8.180 nan 0.000 0.493 209 N N 3.327 121.928 118.700 -0.166 0.000 2.461 209 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 209 N C 0.358 175.512 175.510 -0.593 0.000 1.134 209 N CA 0.865 53.731 53.050 -0.307 0.000 0.878 209 N CB -0.225 38.167 38.487 -0.159 0.000 0.972 209 N HN 0.782 nan 8.380 nan 0.000 0.456 210 Q N -2.030 116.956 119.800 -1.358 0.000 2.460 210 Q HA -0.209 4.131 4.340 -0.000 0.000 0.248 210 Q C 0.188 175.833 176.000 -0.593 0.000 0.847 210 Q CA 1.059 55.964 55.803 -1.497 0.000 1.214 210 Q CB -1.137 27.022 28.738 -0.965 0.000 1.523 210 Q HN 0.388 nan 8.270 nan 0.000 0.602 211 Q N -0.136 119.472 119.800 -0.319 0.000 2.376 211 Q HA 0.040 4.380 4.340 -0.000 0.000 0.206 211 Q C 0.868 176.875 176.000 0.012 0.000 0.921 211 Q CA 1.109 56.843 55.803 -0.114 0.000 0.911 211 Q CB 0.494 29.178 28.738 -0.091 0.000 1.032 211 Q HN 0.617 nan 8.270 nan 0.000 0.510 212 Q N -1.174 118.700 119.800 0.123 0.000 2.565 212 Q HA 0.286 4.626 4.340 -0.000 0.000 0.294 212 Q C 0.159 176.334 176.000 0.291 0.000 1.005 212 Q CA -0.522 55.382 55.803 0.167 0.000 0.771 212 Q CB 0.612 29.413 28.738 0.105 0.000 1.486 212 Q HN 0.060 nan 8.270 nan 0.000 0.422 213 L N 0.253 121.571 121.223 0.158 0.000 2.477 213 L HA 0.056 4.396 4.340 -0.000 0.000 0.220 213 L C 0.791 177.627 176.870 -0.057 0.000 1.106 213 L CA 0.658 55.532 54.840 0.055 0.000 0.851 213 L CB -0.019 42.061 42.059 0.035 0.000 0.994 213 L HN 0.645 nan 8.230 nan 0.000 0.462 214 D N 0.785 121.177 120.400 -0.013 0.000 2.182 214 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 214 D C 0.794 176.998 176.300 -0.160 0.000 0.986 214 D CA 1.364 55.344 54.000 -0.033 0.000 0.847 214 D CB -0.070 40.738 40.800 0.013 0.000 0.942 214 D HN 0.436 nan 8.370 nan 0.000 0.467 215 D N 0.297 120.492 120.400 -0.341 0.000 2.772 215 D HA 0.031 4.671 4.640 -0.000 0.000 0.272 215 D C 0.233 176.016 176.300 -0.862 0.000 1.314 215 D CA -0.542 52.946 54.000 -0.854 0.000 0.835 215 D CB -0.772 39.338 40.800 -1.151 0.000 1.080 215 D HN 0.179 nan 8.370 nan 0.000 0.482 216 L N 0.949 121.674 121.223 -0.831 0.000 2.593 216 L HA 0.078 4.418 4.340 -0.000 0.000 0.287 216 L C -1.091 175.224 176.870 -0.925 0.000 1.243 216 L CA 0.484 54.449 54.840 -1.459 0.000 0.890 216 L CB 0.207 41.710 42.059 -0.925 0.000 1.134 216 L HN 0.257 nan 8.230 nan 0.000 0.502 217 Y N 5.397 124.998 120.300 -1.165 0.000 2.274 217 Y HA 0.442 4.992 4.550 -0.000 0.000 0.323 217 Y C -1.480 174.400 175.900 -0.034 0.000 1.171 217 Y CA -1.192 56.736 58.100 -0.287 0.000 1.163 217 Y CB 1.052 39.501 38.460 -0.018 0.000 1.183 217 Y HN 0.482 nan 8.280 nan 0.000 0.424 218 L N 6.177 127.632 121.223 0.386 0.000 2.341 218 L HA 0.653 4.993 4.340 -0.000 0.000 0.267 218 L C -0.588 176.514 176.870 0.387 0.000 1.009 218 L CA -0.822 54.223 54.840 0.341 0.000 0.819 218 L CB 2.163 44.337 42.059 0.192 0.000 1.323 218 L HN 0.477 nan 8.230 nan 0.000 0.425 219 I N -0.538 120.195 120.570 0.271 0.000 2.603 219 I HA 0.923 5.093 4.170 -0.000 0.000 0.300 219 I C -0.404 175.853 176.117 0.233 0.000 1.017 219 I CA -0.993 60.437 61.300 0.217 0.000 1.098 219 I CB 2.070 40.141 38.000 0.119 0.000 1.279 219 I HN 0.558 nan 8.210 nan 0.000 0.437 220 A N 6.618 129.596 122.820 0.262 0.000 2.271 220 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 220 A C -0.601 177.110 177.584 0.211 0.000 1.245 220 A CA -0.478 51.723 52.037 0.274 0.000 0.857 220 A CB 0.352 19.447 19.000 0.159 0.000 1.175 220 A HN 0.714 nan 8.150 nan 0.000 0.512 221 I N 3.402 124.102 120.570 0.217 0.000 2.355 221 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 221 I C 0.557 176.771 176.117 0.161 0.000 0.999 221 I CA -0.568 60.807 61.300 0.124 0.000 1.163 221 I CB 1.325 39.283 38.000 -0.070 0.000 1.316 221 I HN 0.831 nan 8.210 nan 0.000 0.454 222 C N 4.497 123.919 119.300 0.203 0.000 2.657 222 C HA 0.108 4.568 4.460 -0.000 0.000 0.420 222 C C 1.759 176.881 174.990 0.221 0.000 1.323 222 C CA -0.340 58.815 59.018 0.228 0.000 1.894 222 C CB 0.144 27.976 27.740 0.153 0.000 2.681 222 C HN 0.785 nan 8.230 nan 0.000 0.613 223 H N 0.663 119.855 119.070 0.203 0.000 2.428 223 H HA 0.047 4.602 4.556 -0.000 0.000 0.296 223 H C 1.359 176.783 175.328 0.160 0.000 1.062 223 H CA 1.310 57.448 56.048 0.151 0.000 1.350 223 H CB 0.036 29.847 29.762 0.081 0.000 1.403 223 H HN 0.676 nan 8.280 nan 0.000 0.533 224 R N 1.863 122.507 120.500 0.240 0.000 2.442 224 R HA 0.075 4.415 4.340 -0.000 0.000 0.291 224 R C -0.126 176.190 176.300 0.027 0.000 1.069 224 R CA -0.238 55.941 56.100 0.133 0.000 1.022 224 R CB 0.600 30.966 30.300 0.109 0.000 0.976 224 R HN 0.164 nan 8.270 nan 0.000 0.443 225 R N 1.825 122.349 120.500 0.041 0.000 2.577 225 R HA 0.230 4.570 4.340 -0.000 0.000 0.269 225 R C 0.734 176.991 176.300 -0.073 0.000 1.084 225 R CA 0.354 56.437 56.100 -0.029 0.000 1.163 225 R CB 0.944 31.305 30.300 0.102 0.000 1.100 225 R HN 0.991 nan 8.270 nan 0.000 0.547 226 G N 0.804 109.550 108.800 -0.090 0.000 2.176 226 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 226 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 226 G C 0.129 175.007 174.900 -0.037 0.000 0.979 226 G CA -0.281 44.808 45.100 -0.019 0.000 0.641 226 G HN 0.508 nan 8.290 nan 0.000 0.530 227 I N 1.234 121.720 120.570 -0.139 0.000 2.256 227 I HA 0.310 4.480 4.170 -0.000 0.000 0.294 227 I C 1.698 177.770 176.117 -0.075 0.000 1.127 227 I CA -0.612 60.603 61.300 -0.141 0.000 1.247 227 I CB 0.732 38.568 38.000 -0.274 0.000 1.460 227 I HN 0.049 nan 8.210 nan 0.000 0.511 228 R N 2.656 123.186 120.500 0.049 0.000 2.090 228 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 228 R C 0.664 177.101 176.300 0.228 0.000 1.110 228 R CA 0.994 57.212 56.100 0.196 0.000 0.973 228 R CB 0.071 30.533 30.300 0.269 0.000 0.869 228 R HN 0.779 nan 8.270 nan 0.000 0.440 229 S N -2.410 113.371 115.700 0.135 0.000 2.683 229 S HA 0.078 4.548 4.470 -0.000 0.000 0.269 229 S C 0.320 174.888 174.600 -0.054 0.000 1.165 229 S CA -0.889 57.370 58.200 0.098 0.000 0.840 229 S CB 0.357 63.720 63.200 0.272 0.000 1.169 229 S HN -0.054 nan 8.310 nan 0.000 0.490 230 L N 1.580 122.721 121.223 -0.137 0.000 2.103 230 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 230 L C 2.713 179.337 176.870 -0.411 0.000 1.080 230 L CA 1.921 56.512 54.840 -0.414 0.000 0.764 230 L CB -0.776 40.918 42.059 -0.609 0.000 0.890 230 L HN 0.704 nan 8.230 nan 0.000 0.435 231 R N -0.817 119.473 120.500 -0.350 0.000 2.237 231 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 231 R C 1.103 177.320 176.300 -0.138 0.000 1.080 231 R CA 1.043 56.912 56.100 -0.385 0.000 0.995 231 R CB -0.420 29.310 30.300 -0.950 0.000 0.875 231 R HN 0.465 nan 8.270 nan 0.000 0.462 232 D N 0.560 120.930 120.400 -0.050 0.000 2.349 232 D HA 0.064 4.704 4.640 -0.000 0.000 0.215 232 D C 0.402 176.760 176.300 0.097 0.000 1.016 232 D CA 0.302 54.333 54.000 0.052 0.000 0.870 232 D CB 0.263 41.093 40.800 0.049 0.000 0.917 232 D HN 0.102 nan 8.370 nan 0.000 0.524 233 L N 1.571 122.812 121.223 0.031 0.000 2.361 233 L HA 0.166 4.505 4.340 -0.000 0.000 0.278 233 L C 1.037 178.067 176.870 0.266 0.000 1.113 233 L CA -0.015 54.916 54.840 0.151 0.000 0.849 233 L CB 0.819 42.840 42.059 -0.063 0.000 1.155 233 L HN -0.057 nan 8.230 nan 0.000 0.452 234 T N -0.237 114.521 114.554 0.340 0.000 2.905 234 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 234 T C -2.161 172.591 174.700 0.086 0.000 1.031 234 T CA -1.933 60.254 62.100 0.145 0.000 1.002 234 T CB 1.737 70.634 68.868 0.048 0.000 1.200 234 T HN 0.183 nan 8.240 nan 0.000 0.560 235 P HA -0.062 nan 4.420 nan 0.000 0.221 235 P C 1.317 178.604 177.300 -0.022 0.000 1.145 235 P CA 0.965 64.079 63.100 0.023 0.000 0.795 235 P CB -0.070 31.640 31.700 0.016 0.000 0.775 236 E N -0.922 119.209 120.200 -0.115 0.000 2.268 236 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 236 E C 1.103 177.593 176.600 -0.183 0.000 0.995 236 E CA 0.940 57.234 56.400 -0.175 0.000 0.836 236 E CB -0.615 28.934 29.700 -0.253 0.000 0.763 236 E HN 0.367 nan 8.360 nan 0.000 0.491 237 H N 0.196 119.282 119.070 0.026 0.000 2.539 237 H HA 0.147 4.703 4.556 -0.000 0.000 0.267 237 H C 1.914 177.252 175.328 0.017 0.000 0.982 237 H CA 0.270 56.330 56.048 0.020 0.000 1.146 237 H CB 0.262 30.028 29.762 0.007 0.000 1.382 237 H HN 0.247 nan 8.280 nan 0.000 0.577 238 L N 0.802 122.087 121.223 0.103 0.000 2.017 238 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 238 L C -0.382 176.528 176.870 0.065 0.000 1.073 238 L CA 1.260 56.142 54.840 0.070 0.000 0.745 238 L CB -1.188 40.901 42.059 0.050 0.000 0.894 238 L HN 0.205 nan 8.230 nan 0.000 0.432 239 P HA -0.195 nan 4.420 nan 0.000 0.218 239 P C 1.608 178.969 177.300 0.101 0.000 1.148 239 P CA 1.064 64.215 63.100 0.085 0.000 0.822 239 P CB 0.045 31.794 31.700 0.081 0.000 0.784 240 L N -0.725 120.564 121.223 0.111 0.000 2.005 240 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 240 L C 2.162 179.061 176.870 0.048 0.000 1.072 240 L CA 1.834 56.745 54.840 0.118 0.000 0.744 240 L CB -1.526 40.615 42.059 0.137 0.000 0.895 240 L HN -0.155 nan 8.230 nan 0.000 0.433 241 L N -0.604 120.630 121.223 0.018 0.000 2.079 241 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 241 L C 2.795 179.611 176.870 -0.091 0.000 1.081 241 L CA 1.485 56.294 54.840 -0.051 0.000 0.752 241 L CB -0.539 41.496 42.059 -0.039 0.000 0.896 241 L HN 0.275 nan 8.230 nan 0.000 0.433 242 R N -0.403 120.063 120.500 -0.057 0.000 2.073 242 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 242 R C 2.160 178.418 176.300 -0.070 0.000 1.120 242 R CA 1.236 57.260 56.100 -0.126 0.000 0.967 242 R CB -0.357 29.938 30.300 -0.008 0.000 0.862 242 R HN 0.354 nan 8.270 nan 0.000 0.436 243 N N 0.976 119.717 118.700 0.068 0.000 2.104 243 N HA -0.156 4.583 4.740 -0.000 0.000 0.190 243 N C 1.791 177.347 175.510 0.077 0.000 1.024 243 N CA 1.306 54.474 53.050 0.196 0.000 0.853 243 N CB -0.194 38.484 38.487 0.318 0.000 1.008 243 N HN 0.211 nan 8.380 nan 0.000 0.424 244 I N 0.152 120.582 120.570 -0.233 0.000 2.226 244 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 244 I C 2.174 178.212 176.117 -0.132 0.000 1.100 244 I CA 0.572 61.518 61.300 -0.589 0.000 1.374 244 I CB -0.156 37.539 38.000 -0.508 0.000 1.057 244 I HN 0.075 nan 8.210 nan 0.000 0.413 245 L N 0.382 121.535 121.223 -0.116 0.000 1.976 245 L HA -0.241 4.098 4.340 -0.000 0.000 0.209 245 L C 2.449 179.338 176.870 0.031 0.000 1.071 245 L CA 2.103 56.890 54.840 -0.088 0.000 0.746 245 L CB -0.700 41.178 42.059 -0.300 0.000 0.890 245 L HN 0.215 nan 8.230 nan 0.000 0.432 246 H N -1.495 117.624 119.070 0.081 0.000 2.276 246 H HA -0.068 4.488 4.556 -0.000 0.000 0.307 246 H C 2.209 177.574 175.328 0.062 0.000 1.061 246 H CA 1.360 57.451 56.048 0.072 0.000 1.336 246 H CB -0.090 29.710 29.762 0.062 0.000 1.396 246 H HN 0.397 nan 8.280 nan 0.000 0.503 247 Q N 0.302 120.241 119.800 0.232 0.000 2.135 247 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 247 Q C 2.600 178.622 176.000 0.036 0.000 0.981 247 Q CA 1.089 56.951 55.803 0.098 0.000 0.856 247 Q CB -0.207 28.730 28.738 0.332 0.000 0.902 247 Q HN 0.551 nan 8.270 nan 0.000 0.425 248 G N 0.977 109.900 108.800 0.204 0.000 2.459 248 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.217 248 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.217 248 G C 1.286 176.138 174.900 -0.080 0.000 1.183 248 G CA 0.730 45.841 45.100 0.019 0.000 0.776 248 G HN 0.288 nan 8.290 nan 0.000 0.552 249 Q N -0.313 119.562 119.800 0.126 0.000 2.050 249 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 249 Q C 2.593 178.621 176.000 0.048 0.000 0.980 249 Q CA 1.414 57.307 55.803 0.151 0.000 0.840 249 Q CB -0.093 28.772 28.738 0.212 0.000 0.898 249 Q HN 0.395 nan 8.270 nan 0.000 0.424 250 E N 0.394 120.597 120.200 0.005 0.000 2.153 250 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 250 E C 1.691 178.223 176.600 -0.113 0.000 0.988 250 E CA 1.106 57.476 56.400 -0.049 0.000 0.811 250 E CB -0.163 29.494 29.700 -0.073 0.000 0.746 250 E HN 0.385 nan 8.360 nan 0.000 0.466 251 A N 0.652 123.356 122.820 -0.194 0.000 1.930 251 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 251 A C 1.988 179.534 177.584 -0.063 0.000 1.175 251 A CA 1.006 52.927 52.037 -0.193 0.000 0.627 251 A CB -0.402 18.451 19.000 -0.244 0.000 0.815 251 A HN 0.170 nan 8.150 nan 0.000 0.443 252 I N -0.450 120.117 120.570 -0.005 0.000 2.315 252 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 252 I C 2.406 178.591 176.117 0.113 0.000 1.117 252 I CA 1.150 62.530 61.300 0.134 0.000 1.404 252 I CB -1.242 36.838 38.000 0.133 0.000 1.071 252 I HN 0.392 nan 8.210 nan 0.000 0.419 253 L N 0.868 122.117 121.223 0.044 0.000 2.056 253 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 253 L C 2.556 179.425 176.870 -0.002 0.000 1.078 253 L CA 1.820 56.677 54.840 0.028 0.000 0.749 253 L CB -0.844 41.224 42.059 0.016 0.000 0.901 253 L HN 0.181 nan 8.230 nan 0.000 0.433 254 Q N -0.050 119.729 119.800 -0.036 0.000 2.050 254 Q HA -0.257 4.082 4.340 -0.000 0.000 0.202 254 Q C 2.477 178.424 176.000 -0.089 0.000 0.980 254 Q CA 1.978 57.748 55.803 -0.055 0.000 0.840 254 Q CB -0.119 28.579 28.738 -0.066 0.000 0.898 254 Q HN 0.461 nan 8.270 nan 0.000 0.424 255 R N -0.901 119.499 120.500 -0.168 0.000 2.080 255 R HA -0.055 4.285 4.340 -0.000 0.000 0.222 255 R C 1.213 177.260 176.300 -0.422 0.000 1.107 255 R CA 1.529 57.401 56.100 -0.380 0.000 0.980 255 R CB -0.247 29.660 30.300 -0.655 0.000 0.879 255 R HN 0.331 nan 8.270 nan 0.000 0.439 256 Y N -0.183 120.142 120.300 0.042 0.000 2.500 256 Y HA 0.378 4.928 4.550 -0.000 0.000 0.246 256 Y C 0.059 175.966 175.900 0.011 0.000 1.146 256 Y CA -0.606 57.524 58.100 0.050 0.000 1.230 256 Y CB 0.775 39.281 38.460 0.075 0.000 1.214 256 Y HN -0.156 nan 8.280 nan 0.000 0.526 257 R N -0.282 120.276 120.500 0.098 0.000 3.770 257 R HA -0.240 4.100 4.340 -0.000 0.000 0.305 257 R C -0.311 175.988 176.300 -0.001 0.000 1.184 257 R CA 0.765 56.888 56.100 0.037 0.000 0.823 257 R CB -2.469 27.846 30.300 0.025 0.000 1.285 257 R HN 0.476 nan 8.270 nan 0.000 0.499 258 M N 1.256 120.870 119.600 0.024 0.000 2.088 258 M HA 0.240 4.720 4.480 -0.000 0.000 0.346 258 M C 0.251 176.534 176.300 -0.030 0.000 1.111 258 M CA -0.175 55.080 55.300 -0.076 0.000 1.017 258 M CB 0.897 33.488 32.600 -0.015 0.000 1.568 258 M HN -0.044 nan 8.290 nan 0.000 0.445 259 K N 2.456 122.811 120.400 -0.075 0.000 2.276 259 K HA 0.157 4.477 4.320 -0.000 0.000 0.259 259 K C 1.121 177.815 176.600 0.157 0.000 1.001 259 K CA 0.311 56.642 56.287 0.074 0.000 0.927 259 K CB 0.574 33.157 32.500 0.139 0.000 0.969 259 K HN 0.974 nan 8.250 nan 0.000 0.490 260 G N 1.209 110.094 108.800 0.143 0.000 2.471 260 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 260 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 260 G C 0.807 175.791 174.900 0.140 0.000 1.125 260 G CA 0.744 45.932 45.100 0.145 0.000 0.775 260 G HN 0.791 nan 8.290 nan 0.000 0.548 261 D N -0.489 120.000 120.400 0.148 0.000 2.349 261 D HA 0.010 4.649 4.640 -0.000 0.000 0.224 261 D C 1.184 177.505 176.300 0.034 0.000 1.029 261 D CA 0.227 54.275 54.000 0.080 0.000 0.879 261 D CB -0.558 40.269 40.800 0.045 0.000 0.906 261 D HN 0.342 nan 8.370 nan 0.000 0.528 262 H N -0.542 118.549 119.070 0.035 0.000 2.539 262 H HA 0.412 4.968 4.556 0.000 0.000 0.269 262 H C -0.062 175.284 175.328 0.030 0.000 0.980 262 H CA -0.005 56.060 56.048 0.029 0.000 1.152 262 H CB 0.267 30.047 29.762 0.030 0.000 1.407 262 H HN 0.085 nan 8.280 nan 0.000 0.564 263 L N 0.739 122.045 121.223 0.138 0.000 2.341 263 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 263 L C -0.012 176.894 176.870 0.059 0.000 1.005 263 L CA -0.802 54.105 54.840 0.112 0.000 0.818 263 L CB 2.373 44.531 42.059 0.166 0.000 1.259 263 L HN 0.037 nan 8.230 nan 0.000 0.418 264 R N 2.755 123.284 120.500 0.048 0.000 2.255 264 R HA 0.652 4.992 4.340 -0.000 0.000 0.326 264 R C -1.652 174.689 176.300 0.070 0.000 0.986 264 R CA -0.438 55.692 56.100 0.050 0.000 0.847 264 R CB 1.425 31.744 30.300 0.032 0.000 1.111 264 R HN 0.425 nan 8.270 nan 0.000 0.452 265 V N 6.622 126.533 119.914 -0.004 0.000 2.443 265 V HA 0.481 4.601 4.120 -0.000 0.000 0.293 265 V C -1.265 174.762 176.094 -0.111 0.000 1.021 265 V CA -0.736 61.371 62.300 -0.322 0.000 0.848 265 V CB 1.051 32.554 31.823 -0.532 0.000 0.998 265 V HN 0.843 nan 8.190 nan 0.000 0.424 266 Y N 3.139 123.262 120.300 -0.295 0.000 2.677 266 Y HA 0.850 5.400 4.550 -0.000 0.000 0.334 266 Y C -1.663 174.182 175.900 -0.092 0.000 1.196 266 Y CA -1.590 56.415 58.100 -0.158 0.000 1.059 266 Y CB 1.297 39.688 38.460 -0.115 0.000 1.315 266 Y HN 0.371 nan 8.280 nan 0.000 0.455 267 L N 1.923 123.208 121.223 0.103 0.000 2.334 267 L HA 0.495 4.834 4.340 -0.000 0.000 0.272 267 L C -0.421 176.604 176.870 0.260 0.000 1.020 267 L CA -0.660 54.217 54.840 0.063 0.000 0.812 267 L CB 1.354 43.401 42.059 -0.021 0.000 1.264 267 L HN 0.738 nan 8.230 nan 0.000 0.439 268 H N 0.477 119.610 119.070 0.104 0.000 2.527 268 H HA 0.213 4.769 4.556 -0.000 0.000 0.321 268 H C -1.342 174.047 175.328 0.102 0.000 1.087 268 H CA -0.517 55.588 56.048 0.095 0.000 1.337 268 H CB 1.065 30.832 29.762 0.009 0.000 1.440 268 H HN 0.425 nan 8.280 nan 0.000 0.490 269 Y N 3.492 123.879 120.300 0.146 0.000 2.342 269 Y HA 0.199 4.749 4.550 -0.000 0.000 0.334 269 Y C -0.612 175.217 175.900 -0.118 0.000 1.067 269 Y CA -1.356 56.715 58.100 -0.047 0.000 1.128 269 Y CB 0.555 38.923 38.460 -0.153 0.000 1.200 269 Y HN 0.644 nan 8.280 nan 0.000 0.464 270 L N 6.697 127.091 121.223 -1.382 0.000 3.521 270 L HA -0.179 4.161 4.340 -0.000 0.000 0.653 270 L C -2.388 174.246 176.870 -0.394 0.000 1.077 270 L CA 0.166 54.494 54.840 -0.854 0.000 1.144 270 L CB -1.101 40.449 42.059 -0.850 0.000 1.447 270 L HN 0.530 nan 8.230 nan 0.000 0.811 271 P HA 0.225 nan 4.420 nan 0.000 0.276 271 P C 0.467 177.529 177.300 -0.397 0.000 1.244 271 P CA -0.317 62.664 63.100 -0.199 0.000 0.801 271 P CB 1.107 32.722 31.700 -0.141 0.000 1.006 272 S N -0.004 115.572 115.700 -0.206 0.000 2.489 272 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 272 S C 0.032 174.227 174.600 -0.674 0.000 0.995 272 S CA 0.969 58.899 58.200 -0.449 0.000 0.934 272 S CB -0.615 62.282 63.200 -0.505 0.000 0.771 272 S HN 0.492 nan 8.310 nan 0.000 0.522 273 Y N -0.549 119.705 120.300 -0.076 0.000 2.373 273 Y HA 0.384 4.934 4.550 -0.000 0.000 0.336 273 Y C -0.910 174.892 175.900 -0.164 0.000 0.979 273 Y CA -1.141 56.950 58.100 -0.016 0.000 1.080 273 Y CB 0.940 39.477 38.460 0.128 0.000 1.190 273 Y HN -0.016 nan 8.280 nan 0.000 0.446 274 Y N 2.662 123.066 120.300 0.173 0.000 2.832 274 Y HA 0.245 4.795 4.550 -0.000 0.000 0.372 274 Y C -0.140 175.832 175.900 0.121 0.000 1.238 274 Y CA -0.331 57.845 58.100 0.126 0.000 1.713 274 Y CB -0.096 38.406 38.460 0.070 0.000 1.809 274 Y HN 0.587 nan 8.280 nan 0.000 0.472 275 H N 0.371 119.456 119.070 0.026 0.000 3.224 275 H HA 0.280 4.836 4.556 -0.000 0.000 0.331 275 H C -1.169 174.157 175.328 -0.003 0.000 1.002 275 H CA -1.165 54.861 56.048 -0.037 0.000 1.473 275 H CB 0.832 30.485 29.762 -0.181 0.000 1.830 275 H HN 0.361 nan 8.280 nan 0.000 0.485 276 L N 6.381 127.665 121.223 0.101 0.000 2.615 276 L HA 0.041 4.381 4.340 -0.000 0.000 0.284 276 L C -0.647 176.416 176.870 0.322 0.000 1.237 276 L CA 1.021 55.963 54.840 0.170 0.000 0.905 276 L CB -0.167 41.873 42.059 -0.031 0.000 1.149 276 L HN 0.753 nan 8.230 nan 0.000 0.499 277 H N 2.949 122.012 119.070 -0.012 0.000 3.046 277 H HA 0.575 5.131 4.556 -0.000 0.000 0.363 277 H C -1.463 173.790 175.328 -0.125 0.000 1.203 277 H CA -1.235 54.784 56.048 -0.047 0.000 1.169 277 H CB 0.613 30.346 29.762 -0.049 0.000 1.851 277 H HN 0.305 nan 8.280 nan 0.000 0.546 278 V N 3.004 122.828 119.914 -0.150 0.000 2.459 278 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 278 V C 0.186 176.104 176.094 -0.294 0.000 1.029 278 V CA -0.693 61.455 62.300 -0.252 0.000 0.874 278 V CB 1.325 33.030 31.823 -0.196 0.000 0.985 278 V HN 0.758 nan 8.190 nan 0.000 0.438 279 H N 4.156 122.909 119.070 -0.529 0.000 2.548 279 H HA 0.407 4.963 4.556 -0.000 0.000 0.331 279 H C -1.331 173.626 175.328 -0.619 0.000 1.093 279 H CA -0.007 55.729 56.048 -0.521 0.000 1.367 279 H CB 1.239 30.355 29.762 -1.078 0.000 1.455 279 H HN 0.460 nan 8.280 nan 0.000 0.519 280 F N 1.572 121.433 119.950 -0.147 0.000 2.500 280 F HA 0.176 4.703 4.527 -0.000 0.000 0.349 280 F C 0.291 175.993 175.800 -0.164 0.000 1.127 280 F CA -0.625 57.311 58.000 -0.108 0.000 0.998 280 F CB 1.718 40.703 39.000 -0.024 0.000 1.237 280 F HN 0.386 nan 8.300 nan 0.000 0.439 281 T N -0.088 114.440 114.554 -0.044 0.000 2.908 281 T HA 0.836 5.186 4.350 -0.000 0.000 0.290 281 T C -0.138 174.560 174.700 -0.005 0.000 1.034 281 T CA -1.104 60.931 62.100 -0.108 0.000 1.010 281 T CB 1.835 70.598 68.868 -0.175 0.000 1.068 281 T HN 0.683 nan 8.240 nan 0.000 0.481 282 A N 2.179 124.987 122.820 -0.019 0.000 2.546 282 A HA 0.345 4.665 4.320 -0.000 0.000 0.243 282 A C 1.415 179.044 177.584 0.076 0.000 1.063 282 A CA -0.513 51.543 52.037 0.031 0.000 0.757 282 A CB -0.356 18.645 19.000 0.001 0.000 0.991 282 A HN 1.080 nan 8.150 nan 0.000 0.503 283 L N 3.700 124.959 121.223 0.060 0.000 2.042 283 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 283 L C 2.258 179.143 176.870 0.026 0.000 1.076 283 L CA 2.810 57.661 54.840 0.020 0.000 0.749 283 L CB -0.714 41.341 42.059 -0.007 0.000 0.893 283 L HN 0.766 nan 8.230 nan 0.000 0.432 284 G N -1.541 107.295 108.800 0.061 0.000 2.559 284 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 284 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 284 G C 0.649 175.638 174.900 0.149 0.000 1.126 284 G CA 0.013 45.159 45.100 0.077 0.000 0.778 284 G HN 0.380 nan 8.290 nan 0.000 0.543 285 F N 1.775 121.708 119.950 -0.029 0.000 2.390 285 F HA 0.321 4.848 4.527 0.000 0.000 0.361 285 F C -0.030 175.751 175.800 -0.031 0.000 1.124 285 F CA -1.194 56.791 58.000 -0.025 0.000 1.149 285 F CB 0.801 39.771 39.000 -0.051 0.000 1.160 285 F HN -0.109 nan 8.300 nan 0.000 0.501 286 E N 6.071 126.130 120.200 -0.235 0.000 1.775 286 E HA 0.141 4.491 4.350 -0.000 0.000 0.266 286 E C -0.127 176.031 176.600 -0.737 0.000 1.191 286 E CA -0.091 56.087 56.400 -0.369 0.000 1.048 286 E CB 0.504 30.105 29.700 -0.163 0.000 1.081 286 E HN 0.617 nan 8.360 nan 0.000 0.434 287 A N 4.625 126.883 122.820 -0.935 0.000 2.363 287 A HA 0.427 4.747 4.320 -0.000 0.000 0.270 287 A C -2.136 175.250 177.584 -0.331 0.000 1.121 287 A CA -1.409 50.050 52.037 -0.963 0.000 0.800 287 A CB 0.155 18.745 19.000 -0.683 0.000 1.052 287 A HN 0.192 nan 8.150 nan 0.000 0.493 288 P HA 0.214 nan 4.420 nan 0.000 0.265 288 P C 1.032 178.357 177.300 0.041 0.000 1.187 288 P CA 1.906 65.002 63.100 -0.005 0.000 0.766 288 P CB 0.534 32.296 31.700 0.104 0.000 0.820 289 G N 2.038 110.815 108.800 -0.038 0.000 2.159 289 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.256 289 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.256 289 G C 0.754 175.627 174.900 -0.045 0.000 0.977 289 G CA 0.450 45.492 45.100 -0.096 0.000 0.652 289 G HN 0.682 nan 8.290 nan 0.000 0.531 290 S N -0.287 115.309 115.700 -0.173 0.000 2.557 290 S HA 0.568 5.038 4.470 -0.000 0.000 0.223 290 S C 1.301 175.689 174.600 -0.354 0.000 0.969 290 S CA 0.812 58.743 58.200 -0.447 0.000 0.927 290 S CB 0.608 63.501 63.200 -0.511 0.000 0.806 290 S HN 1.552 nan 8.310 nan 0.000 0.489 291 G N 0.690 109.356 108.800 -0.222 0.000 2.569 291 G HA2 0.368 4.327 3.960 -0.000 0.000 0.249 291 G HA3 0.368 4.327 3.960 -0.000 0.000 0.249 291 G C 0.834 175.631 174.900 -0.172 0.000 1.216 291 G CA -0.237 44.758 45.100 -0.174 0.000 0.845 291 G HN 0.285 nan 8.290 nan 0.000 0.568 292 V N 0.743 120.567 119.914 -0.151 0.000 2.688 292 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 292 V C 2.545 178.566 176.094 -0.122 0.000 1.084 292 V CA 2.459 64.666 62.300 -0.156 0.000 1.103 292 V CB -0.322 31.427 31.823 -0.122 0.000 0.688 292 V HN 0.886 nan 8.190 nan 0.000 0.480 293 E N -0.168 119.993 120.200 -0.065 0.000 2.511 293 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 293 E C 1.898 178.540 176.600 0.071 0.000 1.066 293 E CA 0.683 57.088 56.400 0.008 0.000 0.871 293 E CB 0.104 29.806 29.700 0.003 0.000 0.863 293 E HN 0.566 nan 8.360 nan 0.000 0.520 294 R N 0.506 121.013 120.500 0.013 0.000 2.562 294 R HA 0.345 4.685 4.340 -0.000 0.000 0.191 294 R C 0.050 176.449 176.300 0.165 0.000 0.835 294 R CA 0.972 57.107 56.100 0.058 0.000 1.036 294 R CB 0.401 30.644 30.300 -0.094 0.000 1.437 294 R HN 0.088 nan 8.270 nan 0.000 0.654 295 A N 1.043 123.868 122.820 0.009 0.000 2.306 295 A HA 0.525 4.845 4.320 -0.000 0.000 0.314 295 A C -1.206 176.316 177.584 -0.104 0.000 1.164 295 A CA -0.384 51.691 52.037 0.062 0.000 0.822 295 A CB 0.292 19.099 19.000 -0.322 0.000 1.130 295 A HN 0.454 nan 8.150 nan 0.000 0.496 296 H N 2.724 121.859 119.070 0.108 0.000 2.800 296 H HA 0.257 4.812 4.556 -0.000 0.000 0.322 296 H C -0.846 174.519 175.328 0.062 0.000 0.979 296 H CA -0.499 55.590 56.048 0.069 0.000 1.277 296 H CB 1.217 31.020 29.762 0.067 0.000 1.484 296 H HN 0.560 nan 8.280 nan 0.000 0.512 297 L N 4.146 125.422 121.223 0.089 0.000 2.628 297 L HA -0.129 4.211 4.340 -0.000 0.000 0.274 297 L C 2.019 178.903 176.870 0.025 0.000 1.209 297 L CA 0.159 55.028 54.840 0.049 0.000 0.930 297 L CB 0.697 42.754 42.059 -0.003 0.000 1.183 297 L HN 0.581 nan 8.230 nan 0.000 0.492 298 L N 3.570 124.775 121.223 -0.030 0.000 1.990 298 L HA -0.296 4.043 4.340 -0.000 0.000 0.213 298 L C 2.550 179.383 176.870 -0.063 0.000 1.072 298 L CA 1.972 56.764 54.840 -0.080 0.000 0.755 298 L CB -0.165 41.797 42.059 -0.163 0.000 0.889 298 L HN 0.940 nan 8.230 nan 0.000 0.432 299 A N -0.681 122.102 122.820 -0.061 0.000 1.948 299 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 299 A C 2.119 179.691 177.584 -0.022 0.000 1.177 299 A CA 2.151 54.161 52.037 -0.045 0.000 0.636 299 A CB -0.581 18.402 19.000 -0.030 0.000 0.815 299 A HN 0.602 nan 8.150 nan 0.000 0.449 300 E N -0.666 119.529 120.200 -0.008 0.000 2.107 300 E HA -0.074 4.275 4.350 -0.000 0.000 0.191 300 E C 1.861 178.473 176.600 0.020 0.000 0.982 300 E CA 0.979 57.381 56.400 0.004 0.000 0.809 300 E CB -0.060 29.650 29.700 0.016 0.000 0.756 300 E HN 0.325 nan 8.360 nan 0.000 0.459 301 V N 0.963 120.904 119.914 0.046 0.000 2.343 301 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 301 V C 2.218 178.350 176.094 0.063 0.000 1.051 301 V CA 1.590 63.946 62.300 0.093 0.000 1.036 301 V CB -0.332 31.471 31.823 -0.033 0.000 0.654 301 V HN 0.340 nan 8.190 nan 0.000 0.451 302 I N -0.246 120.328 120.570 0.007 0.000 2.208 302 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 302 I C 2.494 178.613 176.117 0.003 0.000 1.097 302 I CA 1.728 63.030 61.300 0.003 0.000 1.363 302 I CB -0.296 37.688 38.000 -0.026 0.000 1.051 302 I HN 0.383 nan 8.210 nan 0.000 0.413 303 E N 0.288 120.481 120.200 -0.012 0.000 2.158 303 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 303 E C 1.827 178.391 176.600 -0.060 0.000 0.982 303 E CA 0.502 56.888 56.400 -0.023 0.000 0.823 303 E CB -0.028 29.660 29.700 -0.020 0.000 0.766 303 E HN 0.441 nan 8.360 nan 0.000 0.468 304 N N 1.055 119.686 118.700 -0.116 0.000 2.069 304 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 304 N C 1.882 177.282 175.510 -0.182 0.000 1.031 304 N CA 0.982 53.852 53.050 -0.299 0.000 0.852 304 N CB -0.263 37.817 38.487 -0.678 0.000 1.018 304 N HN 0.159 nan 8.380 nan 0.000 0.423 305 L N 1.094 122.292 121.223 -0.042 0.000 2.141 305 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 305 L C 2.030 178.910 176.870 0.017 0.000 1.094 305 L CA 1.036 55.896 54.840 0.033 0.000 0.763 305 L CB -0.268 41.848 42.059 0.094 0.000 0.908 305 L HN 0.193 nan 8.230 nan 0.000 0.437 306 E N -0.967 119.236 120.200 0.005 0.000 2.150 306 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 306 E C 2.211 178.812 176.600 0.002 0.000 0.985 306 E CA 1.282 57.687 56.400 0.008 0.000 0.814 306 E CB -0.042 29.663 29.700 0.009 0.000 0.752 306 E HN 0.534 nan 8.360 nan 0.000 0.466 307 C N 0.427 119.721 119.300 -0.011 0.000 2.504 307 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 307 C C 0.783 175.775 174.990 0.004 0.000 1.358 307 C CA -0.158 58.856 59.018 -0.006 0.000 1.747 307 C CB -0.209 27.522 27.740 -0.015 0.000 2.037 307 C HN 0.308 nan 8.230 nan 0.000 0.503 308 D N -0.799 119.605 120.400 0.007 0.000 2.328 308 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 308 D C -2.046 174.278 176.300 0.039 0.000 1.324 308 D CA -1.274 52.743 54.000 0.028 0.000 0.966 308 D CB 0.956 41.792 40.800 0.060 0.000 1.324 308 D HN -0.113 nan 8.370 nan 0.000 0.549 309 P HA -0.104 nan 4.420 nan 0.000 0.217 309 P C 0.656 177.991 177.300 0.058 0.000 1.148 309 P CA 0.970 64.096 63.100 0.044 0.000 0.828 309 P CB 0.213 31.931 31.700 0.030 0.000 0.783 310 R N -2.169 118.355 120.500 0.040 0.000 2.426 310 R HA 0.096 4.436 4.340 -0.000 0.000 0.263 310 R C 1.653 177.954 176.300 0.002 0.000 0.961 310 R CA -0.096 56.023 56.100 0.032 0.000 1.086 310 R CB -0.807 29.501 30.300 0.014 0.000 1.186 310 R HN 0.361 nan 8.270 nan 0.000 0.537 311 H N 0.382 119.376 119.070 -0.127 0.000 2.265 311 H HA -0.203 4.353 4.556 -0.000 0.000 0.295 311 H C 0.904 176.002 175.328 -0.384 0.000 1.084 311 H CA 2.102 57.968 56.048 -0.303 0.000 1.261 311 H CB -0.023 29.453 29.762 -0.477 0.000 1.360 311 H HN 0.244 nan 8.280 nan 0.000 0.487 312 Y N -0.514 119.842 120.300 0.095 0.000 2.578 312 Y HA -0.031 4.519 4.550 -0.000 0.000 0.297 312 Y C 1.857 177.681 175.900 -0.127 0.000 1.176 312 Y CA 0.153 58.225 58.100 -0.046 0.000 1.315 312 Y CB 0.342 38.769 38.460 -0.055 0.000 1.031 312 Y HN 0.342 nan 8.280 nan 0.000 0.524 313 Q N -0.864 118.947 119.800 0.018 0.000 2.373 313 Q HA 0.009 4.349 4.340 -0.000 0.000 0.210 313 Q C 1.730 177.724 176.000 -0.010 0.000 0.913 313 Q CA 0.738 56.552 55.803 0.019 0.000 0.911 313 Q CB 0.289 29.062 28.738 0.058 0.000 1.040 313 Q HN 0.469 nan 8.270 nan 0.000 0.521 314 Q N -0.673 119.084 119.800 -0.072 0.000 2.349 314 Q HA 0.150 4.490 4.340 -0.000 0.000 0.209 314 Q C 0.186 176.111 176.000 -0.125 0.000 0.920 314 Q CA 0.148 55.903 55.803 -0.079 0.000 0.901 314 Q CB 0.657 29.343 28.738 -0.087 0.000 1.021 314 Q HN 0.039 nan 8.270 nan 0.000 0.519 315 R N 1.063 121.418 120.500 -0.241 0.000 2.577 315 R HA 0.275 4.615 4.340 -0.000 0.000 0.269 315 R C -0.191 176.021 176.300 -0.147 0.000 1.084 315 R CA 0.112 56.046 56.100 -0.278 0.000 1.163 315 R CB 0.410 30.349 30.300 -0.603 0.000 1.100 315 R HN -0.059 nan 8.270 nan 0.000 0.547 316 T N 2.635 117.135 114.554 -0.090 0.000 2.771 316 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 316 T C 0.344 175.066 174.700 0.038 0.000 0.954 316 T CA -0.419 61.679 62.100 -0.005 0.000 1.045 316 T CB 0.541 69.410 68.868 0.001 0.000 0.917 316 T HN 0.174 nan 8.240 nan 0.000 0.484 317 L N 2.587 123.878 121.223 0.112 0.000 2.334 317 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 317 L C 0.389 177.448 176.870 0.316 0.000 1.018 317 L CA -0.834 54.137 54.840 0.219 0.000 0.811 317 L CB 1.726 43.860 42.059 0.124 0.000 1.271 317 L HN 0.528 nan 8.230 nan 0.000 0.443 318 T N 2.288 117.053 114.554 0.352 0.000 2.809 318 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 318 T C -0.812 174.099 174.700 0.352 0.000 0.992 318 T CA -0.360 61.864 62.100 0.207 0.000 0.957 318 T CB 0.795 69.723 68.868 0.100 0.000 0.942 318 T HN 0.404 nan 8.240 nan 0.000 0.439 319 F N 0.290 120.323 119.950 0.139 0.000 2.715 319 F HA 0.925 5.452 4.527 -0.000 0.000 0.318 319 F C -0.878 174.939 175.800 0.029 0.000 1.141 319 F CA -1.856 56.198 58.000 0.089 0.000 0.950 319 F CB 0.835 39.883 39.000 0.079 0.000 1.374 319 F HN 0.577 nan 8.300 nan 0.000 0.477 320 A N 1.757 124.691 122.820 0.189 0.000 2.324 320 A HA 0.855 5.175 4.320 -0.000 0.000 0.330 320 A C -1.347 176.329 177.584 0.153 0.000 1.165 320 A CA -0.765 51.310 52.037 0.064 0.000 0.813 320 A CB 1.043 20.057 19.000 0.024 0.000 1.197 320 A HN 0.793 nan 8.150 nan 0.000 0.484 321 L N 1.728 122.994 121.223 0.072 0.000 2.354 321 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 321 L C 0.441 177.323 176.870 0.020 0.000 1.005 321 L CA -0.829 54.062 54.840 0.085 0.000 0.819 321 L CB 1.997 44.115 42.059 0.099 0.000 1.311 321 L HN 0.820 nan 8.230 nan 0.000 0.423 322 R N 0.413 120.918 120.500 0.008 0.000 2.738 322 R HA 0.206 4.546 4.340 -0.000 0.000 0.268 322 R C 0.924 177.218 176.300 -0.010 0.000 1.062 322 R CA 0.303 56.396 56.100 -0.011 0.000 1.158 322 R CB 0.642 30.928 30.300 -0.024 0.000 1.046 322 R HN 0.831 nan 8.270 nan 0.000 0.493 323 A N 1.584 124.395 122.820 -0.015 0.000 1.968 323 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 323 A C 1.118 178.694 177.584 -0.013 0.000 1.169 323 A CA 1.594 53.622 52.037 -0.015 0.000 0.638 323 A CB -0.275 18.716 19.000 -0.014 0.000 0.812 323 A HN 0.838 nan 8.150 nan 0.000 0.446 324 D N -0.465 119.927 120.400 -0.012 0.000 2.352 324 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 324 D C -0.454 175.841 176.300 -0.008 0.000 1.148 324 D CA -0.247 53.747 54.000 -0.010 0.000 0.844 324 D CB -0.268 40.527 40.800 -0.009 0.000 0.933 324 D HN 0.143 nan 8.370 nan 0.000 0.507 325 D N 0.652 121.048 120.400 -0.007 0.000 2.317 325 D HA 0.189 4.829 4.640 -0.000 0.000 0.234 325 D C -1.649 174.638 176.300 -0.022 0.000 1.112 325 D CA -2.315 51.687 54.000 0.003 0.000 0.840 325 D CB 2.120 42.932 40.800 0.019 0.000 1.078 325 D HN -0.131 nan 8.370 nan 0.000 0.486 326 P HA -0.135 nan 4.420 nan 0.000 0.219 326 P C 1.560 178.722 177.300 -0.230 0.000 1.146 326 P CA 0.273 63.313 63.100 -0.099 0.000 0.808 326 P CB 0.306 31.970 31.700 -0.060 0.000 0.779 327 L N -0.509 120.532 121.223 -0.303 0.000 2.042 327 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 327 L C 2.094 178.905 176.870 -0.099 0.000 1.076 327 L CA 1.775 56.433 54.840 -0.303 0.000 0.749 327 L CB -1.597 40.417 42.059 -0.074 0.000 0.893 327 L HN -0.102 nan 8.230 nan 0.000 0.432 328 L N -0.333 120.866 121.223 -0.040 0.000 2.012 328 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 328 L C 2.553 179.397 176.870 -0.043 0.000 1.073 328 L CA 2.091 56.917 54.840 -0.024 0.000 0.748 328 L CB -0.874 41.174 42.059 -0.019 0.000 0.891 328 L HN 0.273 nan 8.230 nan 0.000 0.431 329 K N -0.575 119.791 120.400 -0.056 0.000 2.026 329 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 329 K C 2.034 178.602 176.600 -0.055 0.000 1.048 329 K CA 1.730 57.987 56.287 -0.051 0.000 0.929 329 K CB -0.479 31.992 32.500 -0.048 0.000 0.713 329 K HN 0.384 nan 8.250 nan 0.000 0.439 330 L N 0.125 121.299 121.223 -0.082 0.000 2.042 330 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 330 L C 2.287 179.133 176.870 -0.039 0.000 1.076 330 L CA 1.206 56.003 54.840 -0.073 0.000 0.749 330 L CB -0.448 41.537 42.059 -0.124 0.000 0.893 330 L HN 0.162 nan 8.230 nan 0.000 0.432 331 L N -1.073 120.133 121.223 -0.028 0.000 2.056 331 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 331 L C 2.703 179.565 176.870 -0.013 0.000 1.078 331 L CA 1.183 56.023 54.840 0.000 0.000 0.749 331 L CB -0.365 41.709 42.059 0.025 0.000 0.901 331 L HN 0.292 nan 8.230 nan 0.000 0.433 332 Q N -0.284 119.501 119.800 -0.026 0.000 2.119 332 Q HA -0.227 4.113 4.340 -0.000 0.000 0.201 332 Q C 2.101 178.088 176.000 -0.021 0.000 0.972 332 Q CA 1.491 57.278 55.803 -0.028 0.000 0.847 332 Q CB 0.000 28.719 28.738 -0.032 0.000 0.903 332 Q HN 0.507 nan 8.270 nan 0.000 0.433 333 E N 0.285 120.472 120.200 -0.021 0.000 2.110 333 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 333 E C 1.833 178.426 176.600 -0.012 0.000 0.988 333 E CA 0.967 57.356 56.400 -0.017 0.000 0.804 333 E CB -0.085 29.603 29.700 -0.020 0.000 0.745 333 E HN 0.342 nan 8.360 nan 0.000 0.458 334 A N 0.656 123.470 122.820 -0.009 0.000 2.067 334 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 334 A C 1.807 179.390 177.584 -0.001 0.000 1.158 334 A CA 1.045 53.081 52.037 -0.002 0.000 0.661 334 A CB -0.066 18.937 19.000 0.005 0.000 0.801 334 A HN 0.145 nan 8.150 nan 0.000 0.452 335 Q N -0.638 119.159 119.800 -0.005 0.000 2.282 335 Q HA 0.082 4.422 4.340 -0.000 0.000 0.206 335 Q C 0.544 176.538 176.000 -0.010 0.000 0.878 335 Q CA 0.005 55.804 55.803 -0.007 0.000 0.944 335 Q CB 0.341 29.072 28.738 -0.011 0.000 1.100 335 Q HN 0.932 nan 8.270 nan 0.000 0.509 336 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 336 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 336 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 336 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481