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 3ir1_1_D DATA FIRST_RESID 43 DATA SEQUENCE KEIVFGTTVG DFGDMVKEQI QPELEKKGYT VKLVEFTDYV RPNLALAEGE DATA SEQUENCE LDINVFQHKP YLDDFKKEHN LDITEVFQVP TAPLGLYPGK LKSLEEVKDG DATA SEQUENCE STVSAPNDPS NFARVLVMLD ELGWIKLKDG INPLTASKAD IAENLKNIKI DATA SEQUENCE VELEAAQLPR SRADVDFAVV NGNYAISSGM KLTEALFQEP SFAYVNWSAV DATA SEQUENCE KTADKDSQWL KDVTEAYNSD AFKAYAHKRF EGYKSPAAW 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 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.717 176.600 0.196 0.000 0.988 43 K CA 0.000 56.372 56.287 0.141 0.000 0.838 43 K CB 0.000 32.529 32.500 0.049 0.000 1.064 44 E N 0.739 120.986 120.200 0.078 0.000 2.156 44 E HA 0.619 4.970 4.350 0.001 0.000 0.279 44 E C -1.237 175.318 176.600 -0.075 0.000 0.965 44 E CA -0.667 55.754 56.400 0.035 0.000 0.789 44 E CB 0.966 30.669 29.700 0.004 0.000 1.098 44 E HN 0.438 nan 8.360 nan 0.000 0.397 45 I N 4.451 124.993 120.570 -0.047 0.000 2.382 45 I HA 0.225 4.395 4.170 0.001 0.000 0.286 45 I C -0.520 175.587 176.117 -0.017 0.000 1.002 45 I CA -0.963 60.216 61.300 -0.202 0.000 1.135 45 I CB 1.745 39.661 38.000 -0.140 0.000 1.288 45 I HN 0.186 nan 8.210 nan 0.000 0.448 46 V N 6.806 126.639 119.914 -0.134 0.000 2.364 46 V HA 0.321 4.442 4.120 0.001 0.000 0.272 46 V C -0.223 175.881 176.094 0.016 0.000 1.036 46 V CA -0.315 61.994 62.300 0.015 0.000 0.880 46 V CB 0.630 32.439 31.823 -0.024 0.000 0.991 46 V HN 0.351 nan 8.190 nan 0.000 0.460 47 F N 2.498 122.468 119.950 0.034 0.000 2.399 47 F HA 0.745 5.272 4.527 0.001 0.000 0.334 47 F C 0.885 176.761 175.800 0.126 0.000 1.097 47 F CA -0.460 57.596 58.000 0.093 0.000 1.076 47 F CB 1.861 40.940 39.000 0.132 0.000 1.162 47 F HN 0.529 nan 8.300 nan 0.000 0.495 48 G N 0.916 109.902 108.800 0.310 0.000 2.544 48 G HA2 0.598 4.558 3.960 0.001 0.000 0.313 48 G HA3 0.598 4.558 3.960 0.001 0.000 0.313 48 G C -1.056 174.035 174.900 0.318 0.000 1.316 48 G CA -0.573 44.738 45.100 0.351 0.000 0.944 48 G HN 0.748 nan 8.290 nan 0.000 0.489 49 T N -1.368 113.399 114.554 0.355 0.000 2.812 49 T HA 0.767 5.118 4.350 0.001 0.000 0.294 49 T C 0.494 175.386 174.700 0.320 0.000 1.159 49 T CA -0.409 61.889 62.100 0.331 0.000 1.008 49 T CB 1.400 70.490 68.868 0.371 0.000 1.289 49 T HN 0.690 nan 8.240 nan 0.000 0.514 50 T N -0.202 114.555 114.554 0.339 0.000 2.754 50 T HA 0.541 4.891 4.350 0.001 0.000 0.286 50 T C 0.581 175.398 174.700 0.196 0.000 0.997 50 T CA -0.797 61.450 62.100 0.244 0.000 0.982 50 T CB 0.329 69.326 68.868 0.216 0.000 1.027 50 T HN 0.644 nan 8.240 nan 0.000 0.529 51 V N 1.661 121.650 119.914 0.125 0.000 2.811 51 V HA 0.523 4.644 4.120 0.001 0.000 0.302 51 V C 1.414 177.557 176.094 0.082 0.000 1.063 51 V CA 1.213 63.573 62.300 0.100 0.000 1.088 51 V CB -0.089 31.787 31.823 0.088 0.000 0.982 51 V HN 1.456 nan 8.190 nan 0.000 0.485 52 G N 4.275 113.131 108.800 0.092 0.000 2.662 52 G HA2 -0.249 3.712 3.960 0.001 0.000 0.236 52 G HA3 -0.249 3.712 3.960 0.001 0.000 0.236 52 G C 0.510 175.482 174.900 0.120 0.000 1.212 52 G CA 0.552 45.705 45.100 0.088 0.000 0.968 52 G HN 0.882 nan 8.290 nan 0.000 0.576 53 D N 0.500 120.945 120.400 0.075 0.000 2.126 53 D HA -0.105 4.536 4.640 0.001 0.000 0.190 53 D C 2.144 178.486 176.300 0.070 0.000 1.001 53 D CA 2.583 56.636 54.000 0.088 0.000 0.841 53 D CB -0.679 40.119 40.800 -0.004 0.000 0.949 53 D HN 0.352 nan 8.370 nan 0.000 0.446 54 F N 1.184 121.214 119.950 0.133 0.000 2.269 54 F HA 0.172 4.700 4.527 0.002 0.000 0.301 54 F C 2.805 178.727 175.800 0.203 0.000 1.082 54 F CA 0.990 59.088 58.000 0.163 0.000 1.360 54 F CB -0.972 38.130 39.000 0.170 0.000 1.041 54 F HN 0.196 nan 8.300 nan 0.000 0.512 55 G N -0.572 108.434 108.800 0.343 0.000 2.421 55 G HA2 -0.165 3.795 3.960 0.001 0.000 0.217 55 G HA3 -0.165 3.795 3.960 0.001 0.000 0.217 55 G C 1.406 176.431 174.900 0.209 0.000 1.143 55 G CA 0.706 45.952 45.100 0.243 0.000 0.784 55 G HN 0.217 nan 8.290 nan 0.000 0.541 56 D N 0.738 121.291 120.400 0.255 0.000 2.144 56 D HA -0.071 4.570 4.640 0.001 0.000 0.200 56 D C 2.612 179.118 176.300 0.343 0.000 0.978 56 D CA 0.695 54.863 54.000 0.279 0.000 0.833 56 D CB -0.230 40.780 40.800 0.351 0.000 0.961 56 D HN 0.308 nan 8.370 nan 0.000 0.470 57 M N 0.349 120.219 119.600 0.450 0.000 2.108 57 M HA -0.151 4.329 4.480 0.001 0.000 0.261 57 M C 2.362 178.769 176.300 0.179 0.000 1.066 57 M CA 1.033 56.638 55.300 0.508 0.000 1.107 57 M CB -0.234 32.732 32.600 0.611 0.000 1.356 57 M HN -0.101 nan 8.290 nan 0.000 0.406 58 V N 0.522 120.491 119.914 0.092 0.000 2.244 58 V HA -0.253 3.868 4.120 0.001 0.000 0.244 58 V C 2.209 178.217 176.094 -0.143 0.000 1.042 58 V CA 1.834 64.038 62.300 -0.161 0.000 1.006 58 V CB -0.703 30.963 31.823 -0.261 0.000 0.641 58 V HN 0.438 nan 8.190 nan 0.000 0.446 59 K N -0.243 120.131 120.400 -0.043 0.000 2.148 59 K HA -0.171 4.150 4.320 0.001 0.000 0.204 59 K C 2.114 178.691 176.600 -0.038 0.000 1.050 59 K CA 1.596 57.864 56.287 -0.033 0.000 0.942 59 K CB -0.105 32.403 32.500 0.014 0.000 0.724 59 K HN 0.570 nan 8.250 nan 0.000 0.446 60 E N -0.153 120.033 120.200 -0.023 0.000 2.102 60 E HA -0.135 4.215 4.350 0.001 0.000 0.190 60 E C 1.958 178.411 176.600 -0.244 0.000 0.971 60 E CA 0.816 57.173 56.400 -0.072 0.000 0.821 60 E CB 0.268 29.998 29.700 0.049 0.000 0.777 60 E HN 0.109 nan 8.360 nan 0.000 0.460 61 Q N -0.348 119.234 119.800 -0.363 0.000 2.586 61 Q HA 0.083 4.423 4.340 0.001 0.000 0.243 61 Q C 1.871 177.723 176.000 -0.247 0.000 0.846 61 Q CA 0.203 55.749 55.803 -0.429 0.000 0.959 61 Q CB 0.263 28.487 28.738 -0.856 0.000 1.227 61 Q HN 0.051 nan 8.270 nan 0.000 0.611 62 I N 1.408 121.818 120.570 -0.267 0.000 2.142 62 I HA -0.269 3.901 4.170 0.001 0.000 0.240 62 I C 2.372 178.361 176.117 -0.213 0.000 1.078 62 I CA 1.841 62.945 61.300 -0.327 0.000 1.343 62 I CB -1.328 36.362 38.000 -0.516 0.000 1.046 62 I HN 0.491 nan 8.210 nan 0.000 0.405 63 Q N 1.039 120.715 119.800 -0.207 0.000 2.062 63 Q HA -0.213 4.127 4.340 0.001 0.000 0.209 63 Q C -0.453 175.513 176.000 -0.057 0.000 0.996 63 Q CA 2.735 58.466 55.803 -0.121 0.000 0.859 63 Q CB -0.906 27.766 28.738 -0.109 0.000 0.920 63 Q HN 0.261 nan 8.270 nan 0.000 0.415 64 P HA -0.184 nan 4.420 nan 0.000 0.214 64 P C 0.507 177.795 177.300 -0.021 0.000 1.163 64 P CA 1.786 64.862 63.100 -0.041 0.000 0.889 64 P CB -0.110 31.552 31.700 -0.063 0.000 0.790 65 E N -0.787 119.388 120.200 -0.042 0.000 2.097 65 E HA -0.180 4.171 4.350 0.001 0.000 0.196 65 E C 1.991 178.615 176.600 0.040 0.000 1.000 65 E CA 1.030 57.421 56.400 -0.015 0.000 0.804 65 E CB -0.590 29.080 29.700 -0.049 0.000 0.740 65 E HN 0.255 nan 8.360 nan 0.000 0.454 66 L N 0.498 121.755 121.223 0.056 0.000 2.095 66 L HA -0.133 4.207 4.340 0.001 0.000 0.204 66 L C 2.248 179.262 176.870 0.240 0.000 1.080 66 L CA 0.986 55.934 54.840 0.179 0.000 0.759 66 L CB -0.298 41.844 42.059 0.138 0.000 0.914 66 L HN 0.068 nan 8.230 nan 0.000 0.439 67 E N 0.325 120.608 120.200 0.138 0.000 2.209 67 E HA -0.268 4.082 4.350 0.001 0.000 0.196 67 E C 1.867 178.511 176.600 0.074 0.000 0.993 67 E CA 0.917 57.382 56.400 0.108 0.000 0.819 67 E CB -0.035 29.700 29.700 0.057 0.000 0.745 67 E HN 0.265 nan 8.360 nan 0.000 0.477 68 K N 0.883 121.324 120.400 0.068 0.000 2.574 68 K HA -0.083 4.237 4.320 0.001 0.000 0.193 68 K C 0.869 177.496 176.600 0.046 0.000 1.035 68 K CA 0.719 57.032 56.287 0.043 0.000 0.982 68 K CB 0.236 32.756 32.500 0.033 0.000 0.795 68 K HN -0.082 nan 8.250 nan 0.000 0.491 69 K N -1.339 119.103 120.400 0.071 0.000 2.501 69 K HA 0.119 4.439 4.320 0.001 0.000 0.204 69 K C 0.310 176.828 176.600 -0.137 0.000 1.067 69 K CA 0.429 56.729 56.287 0.021 0.000 1.060 69 K CB 1.482 34.072 32.500 0.150 0.000 0.873 69 K HN 0.271 nan 8.250 nan 0.000 0.540 70 G N 0.932 109.683 108.800 -0.082 0.000 2.195 70 G HA2 -0.281 3.680 3.960 0.001 0.000 0.246 70 G HA3 -0.281 3.680 3.960 0.001 0.000 0.246 70 G C -0.208 174.612 174.900 -0.134 0.000 0.984 70 G CA -0.142 44.878 45.100 -0.134 0.000 0.633 70 G HN 0.196 nan 8.290 nan 0.000 0.525 71 Y N 0.899 121.230 120.300 0.051 0.000 2.326 71 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 71 Y C 1.055 176.982 175.900 0.045 0.000 1.240 71 Y CA 0.527 58.663 58.100 0.060 0.000 1.365 71 Y CB 1.377 39.896 38.460 0.098 0.000 1.289 71 Y HN 0.066 nan 8.280 nan 0.000 0.548 72 T N 2.308 116.995 114.554 0.221 0.000 2.823 72 T HA 0.647 4.997 4.350 0.001 0.000 0.279 72 T C -1.219 173.560 174.700 0.132 0.000 0.998 72 T CA -0.617 61.560 62.100 0.128 0.000 0.994 72 T CB 0.410 69.325 68.868 0.078 0.000 0.960 72 T HN 0.383 nan 8.240 nan 0.000 0.448 73 V N 5.586 125.560 119.914 0.099 0.000 2.513 73 V HA 0.591 4.711 4.120 0.001 0.000 0.299 73 V C 0.001 176.143 176.094 0.080 0.000 1.035 73 V CA -0.801 61.560 62.300 0.103 0.000 0.889 73 V CB 1.784 33.632 31.823 0.041 0.000 0.988 73 V HN 0.828 nan 8.190 nan 0.000 0.440 74 K N 3.809 124.282 120.400 0.121 0.000 2.345 74 K HA 0.676 4.997 4.320 0.001 0.000 0.255 74 K C -1.784 174.900 176.600 0.139 0.000 0.934 74 K CA -0.741 55.601 56.287 0.092 0.000 0.801 74 K CB 1.890 34.429 32.500 0.065 0.000 1.137 74 K HN 0.510 nan 8.250 nan 0.000 0.424 75 L N 4.847 126.122 121.223 0.087 0.000 2.333 75 L HA 0.496 4.837 4.340 0.001 0.000 0.280 75 L C -1.632 175.272 176.870 0.056 0.000 1.004 75 L CA -0.507 54.396 54.840 0.105 0.000 0.820 75 L CB 1.852 43.946 42.059 0.059 0.000 1.247 75 L HN 0.366 nan 8.230 nan 0.000 0.416 76 V N 4.810 124.765 119.914 0.068 0.000 2.444 76 V HA 0.513 4.633 4.120 0.001 0.000 0.294 76 V C -0.412 175.613 176.094 -0.115 0.000 1.022 76 V CA -0.659 61.592 62.300 -0.081 0.000 0.850 76 V CB 1.635 33.395 31.823 -0.105 0.000 0.992 76 V HN 0.774 nan 8.190 nan 0.000 0.426 77 E N 3.972 124.038 120.200 -0.223 0.000 2.191 77 E HA 0.631 4.981 4.350 0.001 0.000 0.274 77 E C -1.579 174.817 176.600 -0.341 0.000 0.948 77 E CA -0.459 55.869 56.400 -0.119 0.000 0.802 77 E CB 2.402 32.098 29.700 -0.007 0.000 1.137 77 E HN 0.501 nan 8.360 nan 0.000 0.397 78 F N 0.083 120.027 119.950 -0.009 0.000 2.532 78 F HA 0.167 4.694 4.527 0.001 0.000 0.321 78 F C 1.644 177.443 175.800 -0.002 0.000 1.089 78 F CA -0.657 57.322 58.000 -0.034 0.000 0.926 78 F CB 1.905 40.835 39.000 -0.116 0.000 1.168 78 F HN 0.469 nan 8.300 nan 0.000 0.459 79 T N -3.068 111.598 114.554 0.187 0.000 2.978 79 T HA -0.026 4.325 4.350 0.001 0.000 0.262 79 T C 0.382 175.197 174.700 0.191 0.000 1.063 79 T CA 0.553 62.754 62.100 0.168 0.000 1.140 79 T CB -0.332 68.599 68.868 0.106 0.000 0.886 79 T HN 0.624 nan 8.240 nan 0.000 0.470 80 D N -0.315 120.168 120.400 0.138 0.000 2.478 80 D HA 0.078 4.718 4.640 0.001 0.000 0.263 80 D C -0.137 176.209 176.300 0.078 0.000 1.153 80 D CA -0.814 53.231 54.000 0.076 0.000 1.038 80 D CB 0.845 41.686 40.800 0.069 0.000 1.120 80 D HN 0.086 nan 8.370 nan 0.000 0.564 81 Y N -0.793 119.547 120.300 0.067 0.000 2.462 81 Y HA 0.117 4.669 4.550 0.002 0.000 0.261 81 Y C 2.000 177.864 175.900 -0.060 0.000 1.146 81 Y CA -0.269 57.827 58.100 -0.007 0.000 1.283 81 Y CB 0.053 38.570 38.460 0.096 0.000 1.090 81 Y HN 0.186 nan 8.280 nan 0.000 0.526 82 V N -0.533 119.457 119.914 0.128 0.000 2.599 82 V HA -0.114 4.007 4.120 0.001 0.000 0.245 82 V C 2.119 178.142 176.094 -0.119 0.000 1.046 82 V CA 1.262 63.636 62.300 0.123 0.000 1.065 82 V CB -0.198 31.782 31.823 0.262 0.000 0.703 82 V HN 0.187 nan 8.190 nan 0.000 0.464 83 R N 0.263 120.628 120.500 -0.225 0.000 2.073 83 R HA -0.069 4.271 4.340 0.001 0.000 0.229 83 R C -0.061 175.811 176.300 -0.713 0.000 1.120 83 R CA 1.418 57.308 56.100 -0.350 0.000 0.967 83 R CB -1.727 28.444 30.300 -0.216 0.000 0.862 83 R HN 0.429 nan 8.270 nan 0.000 0.436 84 P HA -0.201 nan 4.420 nan 0.000 0.217 84 P C 0.525 177.476 177.300 -0.581 0.000 1.162 84 P CA 1.457 63.835 63.100 -1.202 0.000 0.901 84 P CB -0.063 30.640 31.700 -1.661 0.000 0.793 85 N N -1.204 117.230 118.700 -0.443 0.000 2.244 85 N HA -0.051 4.690 4.740 0.001 0.000 0.183 85 N C 1.730 177.188 175.510 -0.086 0.000 1.016 85 N CA 0.933 53.867 53.050 -0.193 0.000 0.866 85 N CB -0.654 37.684 38.487 -0.248 0.000 0.980 85 N HN 0.207 nan 8.380 nan 0.000 0.430 86 L N 0.436 121.594 121.223 -0.108 0.000 2.072 86 L HA -0.015 4.326 4.340 0.001 0.000 0.205 86 L C 2.411 179.250 176.870 -0.051 0.000 1.079 86 L CA 0.958 55.781 54.840 -0.027 0.000 0.752 86 L CB -0.507 41.541 42.059 -0.017 0.000 0.906 86 L HN 0.068 nan 8.230 nan 0.000 0.436 87 A N 0.046 122.791 122.820 -0.126 0.000 1.972 87 A HA -0.201 4.120 4.320 0.001 0.000 0.219 87 A C 2.198 179.764 177.584 -0.030 0.000 1.169 87 A CA 1.511 53.516 52.037 -0.054 0.000 0.635 87 A CB -0.546 18.427 19.000 -0.045 0.000 0.810 87 A HN 0.325 nan 8.150 nan 0.000 0.446 88 L N -0.204 120.980 121.223 -0.065 0.000 1.988 88 L HA 0.005 4.346 4.340 0.001 0.000 0.207 88 L C 2.659 179.530 176.870 0.000 0.000 1.071 88 L CA 2.333 57.157 54.840 -0.027 0.000 0.744 88 L CB -0.958 41.082 42.059 -0.032 0.000 0.893 88 L HN 0.299 nan 8.230 nan 0.000 0.433 89 A N -0.922 121.903 122.820 0.008 0.000 1.940 89 A HA -0.250 4.071 4.320 0.001 0.000 0.219 89 A C 2.188 179.786 177.584 0.023 0.000 1.176 89 A CA 1.916 53.968 52.037 0.025 0.000 0.631 89 A CB -0.732 18.293 19.000 0.042 0.000 0.814 89 A HN 0.647 nan 8.150 nan 0.000 0.446 90 E N -1.917 118.295 120.200 0.019 0.000 2.338 90 E HA 0.127 4.477 4.350 0.001 0.000 0.197 90 E C 1.240 177.852 176.600 0.020 0.000 1.007 90 E CA 0.458 56.871 56.400 0.021 0.000 0.849 90 E CB -0.163 29.552 29.700 0.024 0.000 0.774 90 E HN 0.799 nan 8.360 nan 0.000 0.506 91 G N 1.046 109.855 108.800 0.016 0.000 2.141 91 G HA2 -0.299 3.662 3.960 0.001 0.000 0.231 91 G HA3 -0.299 3.662 3.960 0.001 0.000 0.231 91 G C 0.654 175.558 174.900 0.007 0.000 0.984 91 G CA 0.454 45.560 45.100 0.010 0.000 0.660 91 G HN 0.287 nan 8.290 nan 0.000 0.525 92 E N -0.647 119.565 120.200 0.020 0.000 2.216 92 E HA 0.332 4.683 4.350 0.001 0.000 0.192 92 E C 1.181 177.801 176.600 0.033 0.000 0.988 92 E CA 0.660 57.082 56.400 0.036 0.000 0.834 92 E CB 0.083 29.827 29.700 0.073 0.000 0.772 92 E HN 0.645 nan 8.360 nan 0.000 0.479 93 L N -0.266 120.967 121.223 0.017 0.000 2.354 93 L HA 0.335 4.675 4.340 0.001 0.000 0.264 93 L C 0.233 177.065 176.870 -0.064 0.000 1.008 93 L CA -0.799 54.037 54.840 -0.006 0.000 0.819 93 L CB 1.852 43.930 42.059 0.031 0.000 1.339 93 L HN -0.151 nan 8.230 nan 0.000 0.420 94 D N 0.809 121.113 120.400 -0.160 0.000 2.338 94 D HA 0.298 4.939 4.640 0.001 0.000 0.208 94 D C 0.002 176.279 176.300 -0.039 0.000 0.997 94 D CA 1.042 54.904 54.000 -0.229 0.000 0.880 94 D CB 1.835 42.197 40.800 -0.730 0.000 0.980 94 D HN 0.303 nan 8.370 nan 0.000 0.509 95 I N 0.614 121.104 120.570 -0.134 0.000 2.842 95 I HA 0.169 4.339 4.170 0.001 0.000 0.297 95 I C -2.007 174.047 176.117 -0.104 0.000 1.380 95 I CA -0.773 60.468 61.300 -0.098 0.000 1.018 95 I CB 2.110 40.019 38.000 -0.152 0.000 1.311 95 I HN -0.192 nan 8.210 nan 0.000 0.439 96 N N 5.501 124.173 118.700 -0.047 0.000 2.262 96 N HA 0.670 5.410 4.740 0.001 0.000 0.295 96 N C -1.939 173.578 175.510 0.011 0.000 1.161 96 N CA -0.660 52.421 53.050 0.051 0.000 0.767 96 N CB 2.363 40.905 38.487 0.092 0.000 1.499 96 N HN 0.226 nan 8.380 nan 0.000 0.476 97 V N 2.143 122.098 119.914 0.068 0.000 2.439 97 V HA 0.489 4.609 4.120 0.001 0.000 0.277 97 V C -0.977 174.988 176.094 -0.216 0.000 1.008 97 V CA -0.489 61.692 62.300 -0.197 0.000 0.846 97 V CB -0.323 31.389 31.823 -0.184 0.000 1.031 97 V HN 0.882 nan 8.190 nan 0.000 0.441 98 F N 2.418 122.078 119.950 -0.482 0.000 3.187 98 F HA 0.363 4.891 4.527 0.001 0.000 0.398 98 F C 0.007 175.599 175.800 -0.347 0.000 1.110 98 F CA -0.320 57.492 58.000 -0.314 0.000 0.900 98 F CB 0.162 39.096 39.000 -0.111 0.000 1.578 98 F HN 0.402 nan 8.300 nan 0.000 0.511 99 Q N 1.450 120.488 119.800 -1.270 0.000 2.496 99 Q HA 0.511 4.851 4.340 0.001 0.000 0.286 99 Q C -1.413 174.260 176.000 -0.545 0.000 1.103 99 Q CA -0.885 54.190 55.803 -1.214 0.000 0.813 99 Q CB 2.083 29.823 28.738 -1.663 0.000 1.444 99 Q HN 0.492 nan 8.270 nan 0.000 0.443 100 H N -1.311 117.623 119.070 -0.227 0.000 2.559 100 H HA 0.356 4.912 4.556 -0.000 0.000 0.343 100 H C 0.533 175.887 175.328 0.044 0.000 1.209 100 H CA -0.931 55.141 56.048 0.041 0.000 1.287 100 H CB 1.178 31.046 29.762 0.177 0.000 1.650 100 H HN 0.808 nan 8.280 nan 0.000 0.567 101 K N 0.162 120.722 120.400 0.267 0.000 2.032 101 K HA -0.086 4.235 4.320 0.001 0.000 0.209 101 K C -0.897 175.748 176.600 0.075 0.000 1.048 101 K CA 1.510 57.779 56.287 -0.030 0.000 0.927 101 K CB -1.056 31.316 32.500 -0.213 0.000 0.712 101 K HN 0.480 nan 8.250 nan 0.000 0.441 102 P HA -0.172 nan 4.420 nan 0.000 0.216 102 P C 0.790 178.251 177.300 0.268 0.000 1.150 102 P CA 1.088 64.322 63.100 0.225 0.000 0.837 102 P CB -0.086 31.773 31.700 0.266 0.000 0.786 103 Y N -0.188 120.252 120.300 0.233 0.000 2.200 103 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 103 Y C 2.165 178.052 175.900 -0.022 0.000 1.137 103 Y CA 1.245 59.344 58.100 -0.002 0.000 1.163 103 Y CB -0.884 37.308 38.460 -0.447 0.000 0.988 103 Y HN -0.215 nan 8.280 nan 0.000 0.518 104 L N -0.134 121.142 121.223 0.087 0.000 2.012 104 L HA -0.260 4.080 4.340 0.001 0.000 0.210 104 L C 1.773 178.645 176.870 0.004 0.000 1.073 104 L CA 2.187 57.035 54.840 0.012 0.000 0.748 104 L CB -0.567 41.428 42.059 -0.105 0.000 0.891 104 L HN 0.265 nan 8.230 nan 0.000 0.431 105 D N -0.324 120.060 120.400 -0.027 0.000 2.144 105 D HA -0.217 4.423 4.640 0.001 0.000 0.199 105 D C 1.708 177.996 176.300 -0.021 0.000 0.984 105 D CA 1.483 55.462 54.000 -0.036 0.000 0.834 105 D CB -0.114 40.655 40.800 -0.051 0.000 0.955 105 D HN 0.447 nan 8.370 nan 0.000 0.465 106 D N -0.916 119.468 120.400 -0.026 0.000 2.091 106 D HA -0.113 4.528 4.640 0.001 0.000 0.199 106 D C 1.723 177.990 176.300 -0.055 0.000 0.980 106 D CA 0.466 54.433 54.000 -0.054 0.000 0.831 106 D CB -0.056 40.695 40.800 -0.083 0.000 0.987 106 D HN 0.026 nan 8.370 nan 0.000 0.460 107 F N 1.657 121.476 119.950 -0.218 0.000 2.171 107 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 107 F C 2.057 177.903 175.800 0.077 0.000 1.090 107 F CA 1.301 59.249 58.000 -0.086 0.000 1.293 107 F CB -0.066 38.821 39.000 -0.188 0.000 1.013 107 F HN -0.082 nan 8.300 nan 0.000 0.486 108 K N 0.146 120.679 120.400 0.222 0.000 2.366 108 K HA -0.130 4.190 4.320 0.001 0.000 0.198 108 K C 2.030 178.644 176.600 0.024 0.000 1.044 108 K CA 1.179 57.553 56.287 0.146 0.000 0.973 108 K CB -0.288 32.277 32.500 0.109 0.000 0.767 108 K HN 0.295 nan 8.250 nan 0.000 0.475 109 K N 1.852 122.236 120.400 -0.026 0.000 2.021 109 K HA -0.153 4.168 4.320 0.001 0.000 0.205 109 K C 2.199 178.722 176.600 -0.128 0.000 1.047 109 K CA 1.248 57.497 56.287 -0.065 0.000 0.943 109 K CB -0.037 32.423 32.500 -0.065 0.000 0.725 109 K HN 0.254 nan 8.250 nan 0.000 0.439 110 E N -0.172 119.904 120.200 -0.206 0.000 2.130 110 E HA -0.242 4.108 4.350 0.001 0.000 0.196 110 E C 1.099 177.375 176.600 -0.540 0.000 0.998 110 E CA 1.304 57.471 56.400 -0.388 0.000 0.806 110 E CB 0.030 29.418 29.700 -0.520 0.000 0.738 110 E HN 0.520 nan 8.360 nan 0.000 0.459 111 H N -0.494 118.392 119.070 -0.308 0.000 2.586 111 H HA 0.110 4.666 4.556 0.000 0.000 0.273 111 H C 0.178 175.438 175.328 -0.113 0.000 0.997 111 H CA 0.226 56.126 56.048 -0.246 0.000 1.177 111 H CB -0.064 29.481 29.762 -0.362 0.000 1.471 111 H HN 0.311 nan 8.280 nan 0.000 0.538 112 N N 1.360 120.052 118.700 -0.014 0.000 2.688 112 N HA -0.179 4.562 4.740 0.001 0.000 0.258 112 N C -1.068 174.462 175.510 0.032 0.000 1.016 112 N CA -0.189 52.859 53.050 -0.002 0.000 0.747 112 N CB -0.871 37.605 38.487 -0.018 0.000 0.895 112 N HN 0.265 nan 8.380 nan 0.000 0.543 113 L N 0.642 121.900 121.223 0.059 0.000 2.317 113 L HA 0.303 4.644 4.340 0.001 0.000 0.281 113 L C 0.413 177.306 176.870 0.039 0.000 1.024 113 L CA -0.783 54.097 54.840 0.066 0.000 0.810 113 L CB 1.470 43.600 42.059 0.118 0.000 1.240 113 L HN 0.058 nan 8.230 nan 0.000 0.427 114 D N 4.254 124.669 120.400 0.026 0.000 2.741 114 D HA 0.296 4.936 4.640 0.001 0.000 0.233 114 D C -0.350 175.953 176.300 0.005 0.000 1.160 114 D CA -0.090 53.915 54.000 0.009 0.000 1.003 114 D CB -0.129 40.674 40.800 0.006 0.000 1.064 114 D HN 0.384 nan 8.370 nan 0.000 0.503 115 I N -2.493 118.079 120.570 0.002 0.000 2.957 115 I HA 0.736 4.906 4.170 0.001 0.000 0.310 115 I C -0.182 175.906 176.117 -0.049 0.000 1.063 115 I CA -0.777 60.515 61.300 -0.014 0.000 1.033 115 I CB 2.519 40.520 38.000 0.003 0.000 1.230 115 I HN -0.135 nan 8.210 nan 0.000 0.447 116 T N 1.322 115.827 114.554 -0.081 0.000 2.853 116 T HA 0.236 4.586 4.350 0.001 0.000 0.311 116 T C -1.199 173.394 174.700 -0.178 0.000 1.307 116 T CA -0.619 61.403 62.100 -0.131 0.000 1.019 116 T CB 1.617 70.413 68.868 -0.119 0.000 1.264 116 T HN 0.905 nan 8.240 nan 0.000 0.497 117 E N 2.679 122.719 120.200 -0.267 0.000 2.374 117 E HA 0.416 4.766 4.350 0.001 0.000 0.260 117 E C -0.276 176.202 176.600 -0.203 0.000 1.101 117 E CA -0.425 55.793 56.400 -0.302 0.000 0.907 117 E CB 1.255 30.577 29.700 -0.630 0.000 1.014 117 E HN 0.319 nan 8.360 nan 0.000 0.427 118 V N 0.651 120.497 119.914 -0.114 0.000 3.264 118 V HA 0.231 4.351 4.120 0.001 0.000 0.217 118 V C 0.133 176.378 176.094 0.251 0.000 1.236 118 V CA 0.848 63.128 62.300 -0.033 0.000 1.287 118 V CB -0.249 31.457 31.823 -0.194 0.000 1.241 118 V HN 0.716 nan 8.190 nan 0.000 0.518 119 F N -0.718 119.364 119.950 0.220 0.000 2.613 119 F HA 0.791 5.317 4.527 -0.002 0.000 0.314 119 F C -0.594 175.053 175.800 -0.255 0.000 1.075 119 F CA -1.408 56.615 58.000 0.038 0.000 0.945 119 F CB 0.982 39.952 39.000 -0.050 0.000 1.310 119 F HN -0.038 nan 8.300 nan 0.000 0.467 120 Q N 1.342 120.901 119.800 -0.401 0.000 2.260 120 Q HA 0.701 5.042 4.340 0.001 0.000 0.238 120 Q C -0.649 175.206 176.000 -0.241 0.000 0.948 120 Q CA -1.135 54.277 55.803 -0.652 0.000 0.895 120 Q CB 2.446 30.595 28.738 -0.983 0.000 1.218 120 Q HN 0.729 nan 8.270 nan 0.000 0.470 121 V N -2.143 117.628 119.914 -0.238 0.000 3.102 121 V HA 0.614 4.734 4.120 0.001 0.000 0.312 121 V C -2.793 173.306 176.094 0.009 0.000 1.135 121 V CA -3.133 59.164 62.300 -0.005 0.000 1.022 121 V CB 1.565 33.430 31.823 0.070 0.000 1.056 121 V HN 0.572 nan 8.190 nan 0.000 0.436 122 P HA 0.307 nan 4.420 nan 0.000 0.267 122 P C -0.395 177.100 177.300 0.325 0.000 1.205 122 P CA 0.599 63.783 63.100 0.141 0.000 0.765 122 P CB 0.431 32.233 31.700 0.170 0.000 0.828 123 T N 0.741 115.415 114.554 0.201 0.000 2.893 123 T HA 0.685 5.035 4.350 0.001 0.000 0.293 123 T C -0.695 173.726 174.700 -0.463 0.000 1.027 123 T CA -0.993 61.124 62.100 0.029 0.000 0.988 123 T CB 1.080 70.038 68.868 0.150 0.000 1.043 123 T HN 0.260 nan 8.240 nan 0.000 0.461 124 A N 5.930 128.165 122.820 -0.976 0.000 2.451 124 A HA 0.581 4.901 4.320 0.001 0.000 0.266 124 A C -1.902 175.423 177.584 -0.431 0.000 1.119 124 A CA -1.207 50.194 52.037 -1.059 0.000 0.786 124 A CB -0.502 17.907 19.000 -0.985 0.000 1.061 124 A HN 0.799 nan 8.150 nan 0.000 0.503 125 P HA 0.120 nan 4.420 nan 0.000 0.270 125 P C -0.301 176.925 177.300 -0.124 0.000 1.223 125 P CA -0.313 62.658 63.100 -0.213 0.000 0.785 125 P CB 0.604 32.166 31.700 -0.230 0.000 0.923 126 L N 1.367 122.525 121.223 -0.109 0.000 2.397 126 L HA 0.619 4.960 4.340 0.001 0.000 0.271 126 L C 0.320 177.155 176.870 -0.057 0.000 1.148 126 L CA 0.520 55.335 54.840 -0.042 0.000 0.825 126 L CB 0.312 42.321 42.059 -0.083 0.000 1.117 126 L HN 0.621 nan 8.230 nan 0.000 0.456 127 G N 4.695 113.504 108.800 0.015 0.000 2.660 127 G HA2 0.470 4.430 3.960 0.001 0.000 0.294 127 G HA3 0.470 4.430 3.960 0.001 0.000 0.294 127 G C -2.045 172.761 174.900 -0.156 0.000 1.369 127 G CA -0.658 44.315 45.100 -0.212 0.000 0.912 127 G HN 0.597 nan 8.290 nan 0.000 0.479 128 L N 1.837 122.926 121.223 -0.222 0.000 2.262 128 L HA 0.619 4.959 4.340 0.001 0.000 0.288 128 L C -1.289 175.498 176.870 -0.137 0.000 1.035 128 L CA -0.745 54.058 54.840 -0.063 0.000 0.820 128 L CB -0.001 41.993 42.059 -0.108 0.000 1.204 128 L HN 0.542 nan 8.230 nan 0.000 0.424 129 Y N 5.311 125.693 120.300 0.137 0.000 2.534 129 Y HA 0.529 5.079 4.550 0.000 0.000 0.329 129 Y C -1.924 174.125 175.900 0.247 0.000 1.154 129 Y CA -2.452 55.741 58.100 0.155 0.000 1.192 129 Y CB 0.772 39.298 38.460 0.109 0.000 1.275 129 Y HN 0.550 nan 8.280 nan 0.000 0.491 130 P HA 0.135 nan 4.420 nan 0.000 0.271 130 P C -0.188 177.226 177.300 0.190 0.000 1.216 130 P CA 0.301 63.584 63.100 0.304 0.000 0.771 130 P CB 1.068 32.896 31.700 0.214 0.000 0.864 131 G N 2.586 111.428 108.800 0.071 0.000 3.110 131 G HA2 0.093 4.054 3.960 0.001 0.000 0.207 131 G HA3 0.093 4.054 3.960 0.001 0.000 0.207 131 G C 0.570 175.433 174.900 -0.062 0.000 1.841 131 G CA -0.219 44.884 45.100 0.004 0.000 0.751 131 G HN 0.285 nan 8.290 nan 0.000 0.771 132 K N -0.416 119.904 120.400 -0.132 0.000 2.366 132 K HA 0.301 4.621 4.320 0.001 0.000 0.198 132 K C 0.371 176.872 176.600 -0.164 0.000 1.044 132 K CA 0.199 56.413 56.287 -0.121 0.000 0.973 132 K CB -0.003 32.427 32.500 -0.117 0.000 0.767 132 K HN 0.090 nan 8.250 nan 0.000 0.475 133 L N 0.432 121.475 121.223 -0.299 0.000 2.334 133 L HA 0.275 4.616 4.340 0.001 0.000 0.276 133 L C 0.334 177.145 176.870 -0.099 0.000 1.014 133 L CA -0.623 54.039 54.840 -0.297 0.000 0.815 133 L CB 1.723 43.383 42.059 -0.665 0.000 1.268 133 L HN -0.223 nan 8.230 nan 0.000 0.428 134 K N 0.248 120.675 120.400 0.044 0.000 2.358 134 K HA 0.208 4.528 4.320 0.001 0.000 0.200 134 K C -0.069 176.659 176.600 0.214 0.000 1.030 134 K CA 0.043 56.409 56.287 0.132 0.000 1.097 134 K CB 0.796 33.345 32.500 0.082 0.000 0.862 134 K HN 0.411 nan 8.250 nan 0.000 0.534 135 S N -0.577 115.300 115.700 0.295 0.000 2.541 135 S HA 0.345 4.816 4.470 0.001 0.000 0.271 135 S C 0.399 175.235 174.600 0.394 0.000 1.133 135 S CA -0.747 57.622 58.200 0.281 0.000 0.876 135 S CB 0.688 63.990 63.200 0.170 0.000 1.105 135 S HN 0.063 nan 8.310 nan 0.000 0.470 136 L N 2.384 123.759 121.223 0.253 0.000 2.191 136 L HA -0.021 4.320 4.340 0.001 0.000 0.212 136 L C 2.695 179.720 176.870 0.258 0.000 1.103 136 L CA 1.110 56.085 54.840 0.225 0.000 0.769 136 L CB -0.329 41.803 42.059 0.123 0.000 0.908 136 L HN 0.754 nan 8.230 nan 0.000 0.438 137 E N 1.213 121.527 120.200 0.190 0.000 2.160 137 E HA -0.236 4.114 4.350 0.001 0.000 0.195 137 E C 1.552 178.226 176.600 0.123 0.000 0.991 137 E CA 1.318 57.799 56.400 0.135 0.000 0.810 137 E CB 0.107 29.867 29.700 0.101 0.000 0.742 137 E HN 0.588 nan 8.360 nan 0.000 0.466 138 E N 0.161 120.467 120.200 0.176 0.000 2.502 138 E HA 0.009 4.359 4.350 0.001 0.000 0.194 138 E C 0.623 177.289 176.600 0.110 0.000 1.062 138 E CA -0.244 56.232 56.400 0.127 0.000 0.867 138 E CB 0.489 30.256 29.700 0.112 0.000 0.888 138 E HN -0.033 nan 8.360 nan 0.000 0.510 139 V N 2.000 121.999 119.914 0.141 0.000 2.694 139 V HA -0.062 4.058 4.120 0.001 0.000 0.306 139 V C -0.056 175.941 176.094 -0.162 0.000 1.054 139 V CA 0.610 62.872 62.300 -0.064 0.000 1.161 139 V CB 0.498 31.924 31.823 -0.660 0.000 0.916 139 V HN 0.049 nan 8.190 nan 0.000 0.490 140 K N 4.112 124.411 120.400 -0.169 0.000 2.395 140 K HA 0.347 4.668 4.320 0.001 0.000 0.245 140 K C -0.785 175.721 176.600 -0.155 0.000 1.017 140 K CA -0.821 55.385 56.287 -0.136 0.000 0.852 140 K CB 1.351 33.800 32.500 -0.085 0.000 1.311 140 K HN 0.834 nan 8.250 nan 0.000 0.452 141 D N 0.099 120.432 120.400 -0.111 0.000 2.417 141 D HA 0.062 4.702 4.640 0.001 0.000 0.250 141 D C 0.680 176.937 176.300 -0.071 0.000 1.166 141 D CA 1.440 55.385 54.000 -0.091 0.000 0.881 141 D CB 0.515 41.279 40.800 -0.060 0.000 1.164 141 D HN 0.730 nan 8.370 nan 0.000 0.467 142 G N 2.803 111.566 108.800 -0.062 0.000 2.176 142 G HA2 -0.255 3.705 3.960 0.001 0.000 0.253 142 G HA3 -0.255 3.705 3.960 0.001 0.000 0.253 142 G C 0.512 175.390 174.900 -0.037 0.000 0.979 142 G CA 0.343 45.421 45.100 -0.037 0.000 0.641 142 G HN 0.614 nan 8.290 nan 0.000 0.530 143 S N 0.997 116.658 115.700 -0.064 0.000 2.566 143 S HA 0.484 4.954 4.470 0.001 0.000 0.280 143 S C 0.909 175.520 174.600 0.019 0.000 1.343 143 S CA 0.756 58.929 58.200 -0.045 0.000 1.036 143 S CB 0.823 63.982 63.200 -0.068 0.000 0.866 143 S HN 1.174 nan 8.310 nan 0.000 0.526 144 T N -0.503 114.073 114.554 0.036 0.000 2.867 144 T HA 0.680 5.030 4.350 0.001 0.000 0.282 144 T C -0.621 174.183 174.700 0.172 0.000 1.000 144 T CA -0.772 61.377 62.100 0.081 0.000 1.042 144 T CB 0.973 69.866 68.868 0.042 0.000 0.973 144 T HN 0.254 nan 8.240 nan 0.000 0.465 145 V N 2.944 122.979 119.914 0.201 0.000 2.524 145 V HA 0.500 4.621 4.120 0.001 0.000 0.297 145 V C 0.280 176.492 176.094 0.198 0.000 1.035 145 V CA -1.017 61.442 62.300 0.265 0.000 0.867 145 V CB 1.779 33.789 31.823 0.312 0.000 1.004 145 V HN 1.221 nan 8.190 nan 0.000 0.426 146 S N 3.694 119.503 115.700 0.181 0.000 2.584 146 S HA 0.900 5.370 4.470 0.001 0.000 0.273 146 S C -0.111 174.589 174.600 0.167 0.000 1.311 146 S CA 0.028 58.318 58.200 0.150 0.000 1.034 146 S CB 1.861 65.130 63.200 0.114 0.000 0.939 146 S HN 1.579 nan 8.310 nan 0.000 0.513 147 A N 2.223 125.151 122.820 0.180 0.000 2.606 147 A HA 0.836 5.157 4.320 0.001 0.000 0.293 147 A C -3.222 174.502 177.584 0.232 0.000 1.082 147 A CA -1.990 50.174 52.037 0.210 0.000 0.685 147 A CB 0.902 20.056 19.000 0.256 0.000 1.284 147 A HN 0.614 nan 8.150 nan 0.000 0.408 148 P HA 0.124 nan 4.420 nan 0.000 0.269 148 P C -0.021 177.443 177.300 0.273 0.000 1.209 148 P CA 0.068 63.317 63.100 0.247 0.000 0.776 148 P CB 0.471 32.348 31.700 0.294 0.000 0.876 149 N N 0.352 119.162 118.700 0.183 0.000 2.398 149 N HA -0.055 4.685 4.740 0.001 0.000 0.188 149 N C -0.162 175.413 175.510 0.109 0.000 1.122 149 N CA 0.158 53.261 53.050 0.088 0.000 0.866 149 N CB -0.522 37.991 38.487 0.043 0.000 0.970 149 N HN 0.368 nan 8.380 nan 0.000 0.462 150 D N 0.491 121.030 120.400 0.231 0.000 2.255 150 D HA 0.113 4.754 4.640 0.001 0.000 0.249 150 D C -1.659 174.798 176.300 0.261 0.000 1.078 150 D CA -1.512 52.639 54.000 0.253 0.000 0.896 150 D CB 2.157 43.198 40.800 0.401 0.000 1.194 150 D HN -0.070 nan 8.370 nan 0.000 0.429 151 P HA -0.302 nan 4.420 nan 0.000 0.215 151 P C 1.569 179.024 177.300 0.259 0.000 1.163 151 P CA 1.990 65.212 63.100 0.203 0.000 0.894 151 P CB -0.024 31.742 31.700 0.110 0.000 0.791 152 S N -0.949 114.906 115.700 0.258 0.000 2.383 152 S HA -0.112 4.358 4.470 0.001 0.000 0.227 152 S C 1.964 176.742 174.600 0.298 0.000 1.026 152 S CA 1.055 59.442 58.200 0.313 0.000 0.981 152 S CB -1.197 62.258 63.200 0.426 0.000 0.818 152 S HN 0.099 nan 8.310 nan 0.000 0.472 153 N N 0.357 119.256 118.700 0.332 0.000 2.333 153 N HA 0.101 4.841 4.740 0.001 0.000 0.178 153 N C 1.324 176.937 175.510 0.171 0.000 1.018 153 N CA 0.788 53.973 53.050 0.225 0.000 0.882 153 N CB -0.406 38.271 38.487 0.317 0.000 0.984 153 N HN 0.491 nan 8.380 nan 0.000 0.434 154 F N 2.466 122.480 119.950 0.107 0.000 2.171 154 F HA -0.039 4.488 4.527 0.000 0.000 0.300 154 F C 2.250 178.077 175.800 0.045 0.000 1.090 154 F CA 0.982 59.028 58.000 0.077 0.000 1.293 154 F CB -0.324 38.727 39.000 0.085 0.000 1.013 154 F HN -0.027 nan 8.300 nan 0.000 0.486 155 A N 0.744 123.586 122.820 0.037 0.000 1.940 155 A HA -0.215 4.105 4.320 0.001 0.000 0.219 155 A C 2.319 179.819 177.584 -0.140 0.000 1.176 155 A CA 1.785 53.790 52.037 -0.052 0.000 0.631 155 A CB -0.714 18.338 19.000 0.085 0.000 0.814 155 A HN 0.482 nan 8.150 nan 0.000 0.446 156 R N -0.762 119.640 120.500 -0.163 0.000 2.120 156 R HA -0.065 4.275 4.340 0.001 0.000 0.234 156 R C 1.945 178.120 176.300 -0.208 0.000 1.123 156 R CA 1.363 57.319 56.100 -0.241 0.000 0.975 156 R CB -0.509 29.525 30.300 -0.444 0.000 0.866 156 R HN 0.409 nan 8.270 nan 0.000 0.446 157 V N 1.430 121.200 119.914 -0.240 0.000 2.358 157 V HA -0.192 3.929 4.120 0.001 0.000 0.246 157 V C 2.295 178.215 176.094 -0.289 0.000 1.047 157 V CA 1.525 63.678 62.300 -0.244 0.000 1.035 157 V CB -0.411 31.266 31.823 -0.243 0.000 0.658 157 V HN 0.271 nan 8.190 nan 0.000 0.452 158 L N -0.298 120.690 121.223 -0.393 0.000 2.046 158 L HA -0.159 4.181 4.340 0.001 0.000 0.208 158 L C 2.491 179.251 176.870 -0.184 0.000 1.077 158 L CA 1.203 55.867 54.840 -0.293 0.000 0.747 158 L CB -0.703 41.176 42.059 -0.299 0.000 0.896 158 L HN 0.215 nan 8.230 nan 0.000 0.432 159 V N -0.404 119.418 119.914 -0.154 0.000 2.407 159 V HA -0.336 3.785 4.120 0.001 0.000 0.248 159 V C 2.390 178.404 176.094 -0.133 0.000 1.055 159 V CA 1.915 64.154 62.300 -0.101 0.000 1.049 159 V CB -0.354 31.440 31.823 -0.047 0.000 0.662 159 V HN 0.457 nan 8.190 nan 0.000 0.455 160 M N -0.716 118.781 119.600 -0.172 0.000 2.132 160 M HA -0.119 4.362 4.480 0.001 0.000 0.263 160 M C 2.081 178.112 176.300 -0.448 0.000 1.065 160 M CA 1.862 57.009 55.300 -0.255 0.000 1.122 160 M CB -0.101 32.374 32.600 -0.209 0.000 1.365 160 M HN 0.257 nan 8.290 nan 0.000 0.411 161 L N -0.016 120.998 121.223 -0.348 0.000 2.131 161 L HA -0.230 4.110 4.340 0.001 0.000 0.210 161 L C 1.965 178.671 176.870 -0.272 0.000 1.092 161 L CA 1.602 56.239 54.840 -0.338 0.000 0.759 161 L CB -0.821 41.159 42.059 -0.131 0.000 0.903 161 L HN 0.411 nan 8.230 nan 0.000 0.435 162 D N 0.072 120.354 120.400 -0.198 0.000 2.117 162 D HA -0.198 4.442 4.640 0.001 0.000 0.198 162 D C 2.012 178.208 176.300 -0.173 0.000 0.982 162 D CA 1.128 55.048 54.000 -0.132 0.000 0.828 162 D CB 0.170 40.918 40.800 -0.087 0.000 0.967 162 D HN 0.286 nan 8.370 nan 0.000 0.464 163 E N -0.237 119.825 120.200 -0.229 0.000 2.110 163 E HA -0.128 4.222 4.350 0.001 0.000 0.193 163 E C 2.125 178.508 176.600 -0.362 0.000 0.988 163 E CA 0.567 56.833 56.400 -0.222 0.000 0.804 163 E CB -0.053 29.557 29.700 -0.150 0.000 0.745 163 E HN 0.408 nan 8.360 nan 0.000 0.458 164 L N -0.431 120.413 121.223 -0.632 0.000 2.478 164 L HA 0.046 4.386 4.340 0.001 0.000 0.223 164 L C 1.509 178.138 176.870 -0.402 0.000 1.140 164 L CA 0.520 54.889 54.840 -0.784 0.000 0.842 164 L CB -0.092 41.065 42.059 -1.503 0.000 0.953 164 L HN 0.349 nan 8.230 nan 0.000 0.452 165 G N -1.659 107.014 108.800 -0.213 0.000 2.159 165 G HA2 -0.266 3.694 3.960 0.001 0.000 0.256 165 G HA3 -0.266 3.694 3.960 0.001 0.000 0.256 165 G C 0.367 175.380 174.900 0.188 0.000 0.977 165 G CA 0.207 45.306 45.100 -0.002 0.000 0.652 165 G HN 0.309 nan 8.290 nan 0.000 0.531 166 W N 0.425 121.650 121.300 -0.125 0.000 2.584 166 W HA 0.469 5.130 4.660 0.001 0.000 0.264 166 W C 1.685 178.164 176.519 -0.067 0.000 1.264 166 W CA 0.753 58.041 57.345 -0.097 0.000 1.306 166 W CB -0.279 29.107 29.460 -0.123 0.000 1.110 166 W HN 0.645 nan 8.180 nan 0.000 0.606 167 I N -2.359 118.293 120.570 0.136 0.000 3.195 167 I HA 0.610 4.780 4.170 0.001 0.000 0.313 167 I C -0.948 175.185 176.117 0.026 0.000 1.237 167 I CA -1.555 59.786 61.300 0.068 0.000 0.963 167 I CB 2.285 40.316 38.000 0.050 0.000 1.278 167 I HN -0.427 nan 8.210 nan 0.000 0.460 168 K N 3.561 123.973 120.400 0.020 0.000 2.535 168 K HA 0.618 4.939 4.320 0.001 0.000 0.253 168 K C -1.698 174.905 176.600 0.006 0.000 0.953 168 K CA -0.387 55.904 56.287 0.008 0.000 0.863 168 K CB 1.158 33.666 32.500 0.013 0.000 1.111 168 K HN 0.763 nan 8.250 nan 0.000 0.431 169 L N 3.818 125.039 121.223 -0.004 0.000 2.395 169 L HA 0.356 4.696 4.340 0.001 0.000 0.269 169 L C 0.493 177.366 176.870 0.005 0.000 1.133 169 L CA -0.611 54.229 54.840 -0.001 0.000 0.812 169 L CB 0.845 42.898 42.059 -0.010 0.000 1.125 169 L HN 0.535 nan 8.230 nan 0.000 0.452 170 K N 1.476 121.882 120.400 0.010 0.000 2.355 170 K HA 0.073 4.394 4.320 0.001 0.000 0.270 170 K C -0.676 175.929 176.600 0.008 0.000 1.003 170 K CA -0.570 55.724 56.287 0.010 0.000 0.957 170 K CB 0.345 32.853 32.500 0.014 0.000 0.939 170 K HN 0.427 nan 8.250 nan 0.000 0.482 171 D N 0.490 120.894 120.400 0.007 0.000 2.382 171 D HA 0.058 4.698 4.640 0.001 0.000 0.240 171 D C 1.315 177.620 176.300 0.007 0.000 1.146 171 D CA 0.910 54.914 54.000 0.006 0.000 0.897 171 D CB 1.068 41.871 40.800 0.006 0.000 1.197 171 D HN 0.789 nan 8.370 nan 0.000 0.432 172 G N 0.744 109.548 108.800 0.007 0.000 2.220 172 G HA2 -0.316 3.645 3.960 0.001 0.000 0.269 172 G HA3 -0.316 3.645 3.960 0.001 0.000 0.269 172 G C 0.572 175.478 174.900 0.009 0.000 0.977 172 G CA 0.712 45.816 45.100 0.007 0.000 0.634 172 G HN 0.623 nan 8.290 nan 0.000 0.539 173 I N -0.511 120.066 120.570 0.011 0.000 2.836 173 I HA 0.557 4.727 4.170 0.001 0.000 0.285 173 I C 0.294 176.420 176.117 0.015 0.000 1.174 173 I CA -1.477 59.832 61.300 0.014 0.000 1.405 173 I CB 0.491 38.501 38.000 0.018 0.000 1.385 173 I HN 0.081 nan 8.210 nan 0.000 0.594 174 N N 6.419 125.130 118.700 0.018 0.000 2.420 174 N HA 0.233 4.973 4.740 0.001 0.000 0.262 174 N C -1.600 173.927 175.510 0.029 0.000 1.144 174 N CA -2.293 50.769 53.050 0.019 0.000 0.952 174 N CB 0.597 39.095 38.487 0.018 0.000 1.081 174 N HN 0.489 nan 8.380 nan 0.000 0.480 175 P HA -0.151 nan 4.420 nan 0.000 0.218 175 P C 1.360 178.704 177.300 0.073 0.000 1.149 175 P CA 1.057 64.183 63.100 0.042 0.000 0.817 175 P CB 0.360 32.085 31.700 0.041 0.000 0.785 176 L N -0.075 121.190 121.223 0.069 0.000 2.191 176 L HA -0.068 4.272 4.340 0.001 0.000 0.212 176 L C 2.013 178.949 176.870 0.111 0.000 1.103 176 L CA 2.070 56.970 54.840 0.101 0.000 0.769 176 L CB -1.280 40.803 42.059 0.040 0.000 0.908 176 L HN 0.171 nan 8.230 nan 0.000 0.438 177 T N -3.583 111.019 114.554 0.080 0.000 3.182 177 T HA 0.465 4.816 4.350 0.001 0.000 0.277 177 T C 0.618 175.371 174.700 0.088 0.000 1.013 177 T CA -0.097 62.054 62.100 0.085 0.000 0.900 177 T CB 0.143 69.046 68.868 0.059 0.000 1.098 177 T HN 0.136 nan 8.240 nan 0.000 0.543 178 A N 2.116 124.981 122.820 0.075 0.000 2.580 178 A HA 0.511 4.832 4.320 0.001 0.000 0.244 178 A C 0.823 178.473 177.584 0.111 0.000 1.045 178 A CA 0.136 52.209 52.037 0.060 0.000 0.761 178 A CB -0.259 18.749 19.000 0.013 0.000 0.962 178 A HN 0.960 nan 8.150 nan 0.000 0.512 179 S N 1.680 117.459 115.700 0.132 0.000 2.740 179 S HA 0.594 5.065 4.470 0.001 0.000 0.300 179 S C 0.603 175.332 174.600 0.215 0.000 1.147 179 S CA -0.582 57.759 58.200 0.236 0.000 0.871 179 S CB 1.209 64.513 63.200 0.173 0.000 1.173 179 S HN 0.490 nan 8.310 nan 0.000 0.510 180 K N 0.693 121.257 120.400 0.274 0.000 2.103 180 K HA 0.050 4.371 4.320 0.001 0.000 0.207 180 K C 2.195 178.861 176.600 0.109 0.000 1.048 180 K CA 1.719 58.125 56.287 0.198 0.000 0.930 180 K CB -0.875 31.726 32.500 0.168 0.000 0.716 180 K HN 0.703 nan 8.250 nan 0.000 0.444 181 A N 1.128 124.000 122.820 0.085 0.000 2.070 181 A HA -0.176 4.144 4.320 0.001 0.000 0.220 181 A C 1.170 178.784 177.584 0.050 0.000 1.159 181 A CA 1.788 53.859 52.037 0.056 0.000 0.656 181 A CB -0.315 18.711 19.000 0.044 0.000 0.800 181 A HN 0.225 nan 8.150 nan 0.000 0.453 182 D N -0.308 120.127 120.400 0.059 0.000 2.355 182 D HA 0.080 4.721 4.640 0.001 0.000 0.218 182 D C 0.306 176.627 176.300 0.035 0.000 1.004 182 D CA 0.288 54.313 54.000 0.043 0.000 0.880 182 D CB -0.047 40.778 40.800 0.042 0.000 0.911 182 D HN 0.462 nan 8.370 nan 0.000 0.528 183 I N 1.458 122.054 120.570 0.044 0.000 2.421 183 I HA 0.035 4.205 4.170 0.001 0.000 0.291 183 I C 1.591 177.726 176.117 0.030 0.000 1.089 183 I CA -0.467 60.855 61.300 0.036 0.000 1.354 183 I CB 1.505 39.534 38.000 0.049 0.000 1.413 183 I HN -0.153 nan 8.210 nan 0.000 0.513 184 A N 6.538 129.371 122.820 0.022 0.000 1.873 184 A HA -0.077 4.244 4.320 0.001 0.000 0.215 184 A C 0.799 178.395 177.584 0.021 0.000 1.186 184 A CA 1.353 53.401 52.037 0.019 0.000 0.616 184 A CB -0.020 18.989 19.000 0.015 0.000 0.823 184 A HN 0.810 nan 8.150 nan 0.000 0.442 185 E N -1.366 118.848 120.200 0.023 0.000 2.388 185 E HA 0.075 4.425 4.350 0.001 0.000 0.282 185 E C -1.904 174.715 176.600 0.031 0.000 1.026 185 E CA -0.826 55.589 56.400 0.025 0.000 0.820 185 E CB -0.018 29.694 29.700 0.020 0.000 1.226 185 E HN 0.013 nan 8.360 nan 0.000 0.432 186 N N 3.364 122.084 118.700 0.033 0.000 2.968 186 N HA 0.144 4.884 4.740 0.001 0.000 0.271 186 N C 1.146 176.675 175.510 0.031 0.000 1.174 186 N CA -0.075 53.000 53.050 0.040 0.000 1.096 186 N CB -0.293 38.219 38.487 0.042 0.000 1.403 186 N HN 0.551 nan 8.380 nan 0.000 0.522 187 L N 1.311 122.556 121.223 0.036 0.000 2.034 187 L HA -0.241 4.099 4.340 0.001 0.000 0.217 187 L C 1.500 178.373 176.870 0.005 0.000 1.077 187 L CA 1.524 56.380 54.840 0.026 0.000 0.769 187 L CB -0.190 41.895 42.059 0.043 0.000 0.890 187 L HN 0.352 nan 8.230 nan 0.000 0.435 188 K N -0.198 120.200 120.400 -0.003 0.000 2.437 188 K HA 0.154 4.474 4.320 0.001 0.000 0.205 188 K C -0.240 176.328 176.600 -0.053 0.000 1.026 188 K CA -0.115 56.132 56.287 -0.067 0.000 1.153 188 K CB 0.100 32.486 32.500 -0.190 0.000 0.863 188 K HN 0.303 nan 8.250 nan 0.000 0.502 189 N N 1.841 120.534 118.700 -0.011 0.000 2.705 189 N HA -0.177 4.563 4.740 0.001 0.000 0.255 189 N C -0.620 174.891 175.510 0.002 0.000 1.008 189 N CA 0.005 53.055 53.050 -0.000 0.000 0.742 189 N CB -0.569 37.912 38.487 -0.010 0.000 0.906 189 N HN 0.177 nan 8.380 nan 0.000 0.541 190 I N 0.593 121.177 120.570 0.023 0.000 2.648 190 I HA -0.001 4.170 4.170 0.001 0.000 0.284 190 I C 0.894 177.052 176.117 0.068 0.000 1.153 190 I CA 0.410 61.739 61.300 0.047 0.000 1.426 190 I CB 0.547 38.617 38.000 0.116 0.000 1.381 190 I HN 0.047 nan 8.210 nan 0.000 0.571 191 K N 7.563 128.004 120.400 0.068 0.000 2.299 191 K HA 0.467 4.788 4.320 0.001 0.000 0.268 191 K C -0.287 176.378 176.600 0.108 0.000 1.075 191 K CA -0.395 55.936 56.287 0.073 0.000 0.936 191 K CB 0.841 33.370 32.500 0.049 0.000 1.228 191 K HN 0.439 nan 8.250 nan 0.000 0.454 192 I N 2.614 123.265 120.570 0.134 0.000 2.396 192 I HA 0.071 4.242 4.170 0.001 0.000 0.289 192 I C 0.098 176.308 176.117 0.155 0.000 1.056 192 I CA -0.784 60.623 61.300 0.178 0.000 1.365 192 I CB 0.909 39.064 38.000 0.257 0.000 1.407 192 I HN 0.040 nan 8.210 nan 0.000 0.509 193 V N 6.930 126.930 119.914 0.144 0.000 2.294 193 V HA 0.180 4.300 4.120 0.001 0.000 0.272 193 V C 0.207 176.372 176.094 0.118 0.000 1.027 193 V CA -0.675 61.688 62.300 0.106 0.000 0.823 193 V CB 0.619 32.492 31.823 0.082 0.000 1.030 193 V HN 0.679 nan 8.190 nan 0.000 0.457 194 E N 5.564 125.821 120.200 0.096 0.000 2.259 194 E HA 0.598 4.949 4.350 0.001 0.000 0.281 194 E C -0.862 175.772 176.600 0.057 0.000 1.037 194 E CA -0.166 56.286 56.400 0.087 0.000 0.854 194 E CB 1.303 31.001 29.700 -0.003 0.000 1.051 194 E HN 0.515 nan 8.360 nan 0.000 0.409 195 L N 1.723 122.989 121.223 0.072 0.000 2.359 195 L HA 0.377 4.717 4.340 0.001 0.000 0.256 195 L C -0.235 176.663 176.870 0.047 0.000 1.026 195 L CA -1.259 53.605 54.840 0.042 0.000 0.828 195 L CB 1.767 43.840 42.059 0.025 0.000 1.406 195 L HN 0.384 nan 8.230 nan 0.000 0.413 196 E N 0.484 120.693 120.200 0.015 0.000 2.376 196 E HA 0.195 4.545 4.350 0.001 0.000 0.266 196 E C 0.776 177.340 176.600 -0.060 0.000 1.009 196 E CA 0.746 57.152 56.400 0.010 0.000 0.902 196 E CB 1.643 31.331 29.700 -0.020 0.000 0.972 196 E HN 0.592 nan 8.360 nan 0.000 0.439 197 A N 4.867 127.675 122.820 -0.020 0.000 1.915 197 A HA -0.327 3.993 4.320 0.001 0.000 0.220 197 A C 2.125 179.377 177.584 -0.553 0.000 1.198 197 A CA 2.559 54.545 52.037 -0.085 0.000 0.647 197 A CB -1.181 17.909 19.000 0.150 0.000 0.825 197 A HN 0.776 nan 8.150 nan 0.000 0.456 198 A N -1.707 120.555 122.820 -0.931 0.000 2.131 198 A HA -0.144 4.176 4.320 0.001 0.000 0.220 198 A C 1.922 179.127 177.584 -0.632 0.000 1.158 198 A CA 1.609 52.832 52.037 -1.357 0.000 0.665 198 A CB -0.305 18.194 19.000 -0.835 0.000 0.795 198 A HN 0.577 nan 8.150 nan 0.000 0.460 199 Q N -0.669 118.919 119.800 -0.353 0.000 2.392 199 Q HA 0.199 4.539 4.340 0.001 0.000 0.203 199 Q C 1.801 177.723 176.000 -0.130 0.000 0.917 199 Q CA 0.190 55.879 55.803 -0.190 0.000 0.939 199 Q CB -0.166 28.504 28.738 -0.112 0.000 1.063 199 Q HN 0.714 nan 8.270 nan 0.000 0.516 200 L N 0.859 122.002 121.223 -0.134 0.000 2.046 200 L HA -0.161 4.179 4.340 0.001 0.000 0.208 200 L C -0.557 176.289 176.870 -0.040 0.000 1.077 200 L CA 1.402 56.216 54.840 -0.044 0.000 0.747 200 L CB -1.675 40.390 42.059 0.010 0.000 0.896 200 L HN 0.128 nan 8.230 nan 0.000 0.432 201 P HA -0.156 nan 4.420 nan 0.000 0.215 201 P C 1.295 178.565 177.300 -0.050 0.000 1.153 201 P CA 1.390 64.446 63.100 -0.073 0.000 0.853 201 P CB -0.038 31.615 31.700 -0.079 0.000 0.788 202 R N -0.371 120.097 120.500 -0.053 0.000 2.280 202 R HA 0.007 4.347 4.340 0.001 0.000 0.207 202 R C 2.154 178.441 176.300 -0.023 0.000 1.043 202 R CA 1.277 57.354 56.100 -0.037 0.000 1.006 202 R CB -0.600 29.674 30.300 -0.044 0.000 0.885 202 R HN 0.308 nan 8.270 nan 0.000 0.467 203 S N 0.366 116.057 115.700 -0.016 0.000 2.522 203 S HA -0.046 4.425 4.470 0.001 0.000 0.227 203 S C 1.681 176.289 174.600 0.014 0.000 0.986 203 S CA 0.239 58.440 58.200 0.002 0.000 0.929 203 S CB -0.026 63.184 63.200 0.016 0.000 0.769 203 S HN 0.243 nan 8.310 nan 0.000 0.529 204 R N 1.020 121.529 120.500 0.014 0.000 2.200 204 R HA 0.037 4.378 4.340 0.001 0.000 0.234 204 R C 2.327 178.629 176.300 0.004 0.000 1.127 204 R CA 1.173 57.287 56.100 0.023 0.000 0.989 204 R CB -0.555 29.761 30.300 0.027 0.000 0.869 204 R HN 0.617 nan 8.270 nan 0.000 0.459 205 A N 0.608 123.426 122.820 -0.003 0.000 2.123 205 A HA -0.073 4.247 4.320 0.001 0.000 0.214 205 A C 1.048 178.623 177.584 -0.014 0.000 1.152 205 A CA 0.999 53.030 52.037 -0.010 0.000 0.728 205 A CB 0.211 19.205 19.000 -0.010 0.000 0.814 205 A HN 0.164 nan 8.150 nan 0.000 0.464 206 D N -0.800 119.595 120.400 -0.009 0.000 2.423 206 D HA 0.160 4.800 4.640 0.001 0.000 0.208 206 D C 0.616 176.910 176.300 -0.011 0.000 1.068 206 D CA 0.765 54.760 54.000 -0.009 0.000 0.860 206 D CB 0.632 41.430 40.800 -0.003 0.000 0.992 206 D HN 0.377 nan 8.370 nan 0.000 0.504 207 V N -1.223 118.687 119.914 -0.007 0.000 3.019 207 V HA 0.405 4.526 4.120 0.001 0.000 0.317 207 V C 0.713 176.767 176.094 -0.067 0.000 1.094 207 V CA -0.746 61.550 62.300 -0.007 0.000 1.000 207 V CB 2.344 34.196 31.823 0.048 0.000 1.060 207 V HN -0.348 nan 8.190 nan 0.000 0.443 208 D N 0.611 120.935 120.400 -0.127 0.000 2.097 208 D HA 0.102 4.742 4.640 0.001 0.000 0.197 208 D C 0.027 175.978 176.300 -0.583 0.000 0.984 208 D CA 2.092 55.849 54.000 -0.405 0.000 0.826 208 D CB -0.064 40.450 40.800 -0.476 0.000 0.973 208 D HN 0.532 nan 8.370 nan 0.000 0.460 209 F N -0.860 119.158 119.950 0.114 0.000 2.599 209 F HA 0.627 5.154 4.527 0.001 0.000 0.311 209 F C -0.328 175.562 175.800 0.149 0.000 1.076 209 F CA -1.438 56.658 58.000 0.159 0.000 0.937 209 F CB 1.949 41.092 39.000 0.239 0.000 1.282 209 F HN -0.275 nan 8.300 nan 0.000 0.460 210 A N 1.406 124.446 122.820 0.367 0.000 2.359 210 A HA 0.739 5.059 4.320 0.001 0.000 0.303 210 A C -1.595 176.165 177.584 0.292 0.000 1.066 210 A CA -0.712 51.484 52.037 0.266 0.000 0.730 210 A CB 1.145 20.258 19.000 0.189 0.000 1.211 210 A HN 0.522 nan 8.150 nan 0.000 0.439 211 V N 3.532 123.581 119.914 0.225 0.000 2.368 211 V HA 0.354 4.475 4.120 0.001 0.000 0.266 211 V C -0.126 176.100 176.094 0.221 0.000 1.045 211 V CA -0.176 62.246 62.300 0.204 0.000 0.899 211 V CB 0.863 32.755 31.823 0.116 0.000 1.006 211 V HN 0.610 nan 8.190 nan 0.000 0.470 212 V N 4.661 124.760 119.914 0.309 0.000 2.555 212 V HA 0.392 4.512 4.120 0.001 0.000 0.302 212 V C 0.075 176.316 176.094 0.245 0.000 1.038 212 V CA -1.123 61.314 62.300 0.228 0.000 0.887 212 V CB 1.982 33.841 31.823 0.059 0.000 0.991 212 V HN 0.872 nan 8.190 nan 0.000 0.434 213 N N 2.776 121.623 118.700 0.246 0.000 2.492 213 N HA 0.264 5.004 4.740 0.001 0.000 0.262 213 N C 1.410 177.004 175.510 0.141 0.000 1.202 213 N CA 0.644 53.828 53.050 0.224 0.000 0.926 213 N CB 1.175 39.880 38.487 0.365 0.000 1.078 213 N HN 0.846 nan 8.380 nan 0.000 0.454 214 G N 2.341 111.167 108.800 0.044 0.000 2.574 214 G HA2 -0.420 3.540 3.960 0.001 0.000 0.220 214 G HA3 -0.420 3.540 3.960 0.001 0.000 0.220 214 G C 1.353 176.188 174.900 -0.108 0.000 1.173 214 G CA 1.226 46.288 45.100 -0.062 0.000 0.772 214 G HN 0.821 nan 8.290 nan 0.000 0.585 215 N N 0.123 118.723 118.700 -0.167 0.000 2.094 215 N HA -0.211 4.529 4.740 0.001 0.000 0.191 215 N C 1.999 177.404 175.510 -0.176 0.000 1.023 215 N CA 1.870 54.773 53.050 -0.244 0.000 0.857 215 N CB -0.794 37.519 38.487 -0.290 0.000 1.013 215 N HN 0.552 nan 8.380 nan 0.000 0.426 216 Y N 0.994 121.297 120.300 0.005 0.000 2.337 216 Y HA 0.118 4.669 4.550 0.001 0.000 0.293 216 Y C 2.912 178.773 175.900 -0.065 0.000 1.123 216 Y CA 0.713 58.794 58.100 -0.031 0.000 1.201 216 Y CB -0.088 38.345 38.460 -0.044 0.000 1.011 216 Y HN 0.210 nan 8.280 nan 0.000 0.545 217 A N 0.531 123.380 122.820 0.048 0.000 1.877 217 A HA -0.164 4.157 4.320 0.001 0.000 0.216 217 A C 2.051 179.612 177.584 -0.039 0.000 1.186 217 A CA 1.593 53.574 52.037 -0.093 0.000 0.620 217 A CB -0.689 18.208 19.000 -0.171 0.000 0.822 217 A HN 0.328 nan 8.150 nan 0.000 0.443 218 I N 1.103 121.674 120.570 0.002 0.000 2.142 218 I HA -0.196 3.974 4.170 0.001 0.000 0.240 218 I C 2.851 178.993 176.117 0.041 0.000 1.078 218 I CA 2.093 63.416 61.300 0.039 0.000 1.343 218 I CB -1.727 36.321 38.000 0.080 0.000 1.046 218 I HN 0.518 nan 8.210 nan 0.000 0.405 219 S N 0.860 116.586 115.700 0.044 0.000 2.442 219 S HA -0.125 4.345 4.470 0.001 0.000 0.236 219 S C 1.811 176.445 174.600 0.056 0.000 1.007 219 S CA 1.228 59.464 58.200 0.060 0.000 0.965 219 S CB -0.764 62.484 63.200 0.080 0.000 0.773 219 S HN 0.564 nan 8.310 nan 0.000 0.504 220 S N -0.225 115.502 115.700 0.045 0.000 2.577 220 S HA 0.526 4.996 4.470 0.001 0.000 0.219 220 S C 1.422 176.021 174.600 -0.001 0.000 0.962 220 S CA 0.315 58.527 58.200 0.019 0.000 0.921 220 S CB -0.281 62.920 63.200 0.002 0.000 0.789 220 S HN 1.451 nan 8.310 nan 0.000 0.497 221 G N 0.878 109.680 108.800 0.004 0.000 2.175 221 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 221 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 221 G C 0.024 174.919 174.900 -0.008 0.000 0.982 221 G CA 0.216 45.316 45.100 0.001 0.000 0.641 221 G HN 0.509 nan 8.290 nan 0.000 0.527 222 M N -0.035 119.545 119.600 -0.034 0.000 2.197 222 M HA 0.523 5.003 4.480 0.001 0.000 0.305 222 M C 0.596 176.899 176.300 0.005 0.000 1.162 222 M CA 0.239 55.507 55.300 -0.053 0.000 1.099 222 M CB 0.780 33.260 32.600 -0.200 0.000 1.430 222 M HN 0.025 nan 8.290 nan 0.000 0.481 223 K N 0.918 121.350 120.400 0.054 0.000 2.324 223 K HA 0.386 4.706 4.320 0.001 0.000 0.253 223 K C 0.370 177.086 176.600 0.193 0.000 0.932 223 K CA -0.533 55.815 56.287 0.101 0.000 0.799 223 K CB 1.935 34.484 32.500 0.081 0.000 1.154 223 K HN 0.611 nan 8.250 nan 0.000 0.425 224 L N 0.976 122.305 121.223 0.176 0.000 2.129 224 L HA -0.221 4.119 4.340 0.001 0.000 0.212 224 L C 2.227 179.172 176.870 0.126 0.000 1.087 224 L CA 1.759 56.714 54.840 0.190 0.000 0.757 224 L CB -0.818 41.306 42.059 0.108 0.000 0.896 224 L HN 0.826 nan 8.230 nan 0.000 0.434 225 T N -3.835 110.777 114.554 0.096 0.000 3.051 225 T HA -0.126 4.224 4.350 0.001 0.000 0.269 225 T C 1.385 176.126 174.700 0.068 0.000 1.127 225 T CA 0.806 62.938 62.100 0.053 0.000 1.107 225 T CB -0.225 68.669 68.868 0.043 0.000 0.898 225 T HN 0.442 nan 8.240 nan 0.000 0.517 226 E N 1.240 121.531 120.200 0.151 0.000 2.371 226 E HA 0.315 4.665 4.350 0.001 0.000 0.194 226 E C 1.062 177.745 176.600 0.138 0.000 1.012 226 E CA 0.013 56.526 56.400 0.188 0.000 0.860 226 E CB -0.006 29.862 29.700 0.280 0.000 0.811 226 E HN 0.681 nan 8.360 nan 0.000 0.502 227 A N 1.023 123.788 122.820 -0.091 0.000 2.511 227 A HA 0.078 4.398 4.320 0.001 0.000 0.242 227 A C 0.928 178.376 177.584 -0.226 0.000 1.069 227 A CA 0.016 51.720 52.037 -0.556 0.000 0.763 227 A CB 0.232 18.719 19.000 -0.855 0.000 1.001 227 A HN 0.205 nan 8.150 nan 0.000 0.498 228 L N 0.980 122.108 121.223 -0.158 0.000 2.341 228 L HA 0.225 4.566 4.340 0.001 0.000 0.214 228 L C 0.143 177.007 176.870 -0.010 0.000 1.115 228 L CA 0.691 55.510 54.840 -0.035 0.000 0.820 228 L CB -0.141 41.935 42.059 0.029 0.000 0.944 228 L HN 0.702 nan 8.230 nan 0.000 0.452 229 F N -0.039 119.753 119.950 -0.263 0.000 2.622 229 F HA 0.375 4.902 4.527 0.000 0.000 0.318 229 F C -1.015 174.622 175.800 -0.271 0.000 1.135 229 F CA -0.620 57.227 58.000 -0.255 0.000 1.015 229 F CB 1.340 40.155 39.000 -0.308 0.000 1.275 229 F HN -0.233 nan 8.300 nan 0.000 0.457 230 Q N 4.037 123.381 119.800 -0.760 0.000 2.312 230 Q HA 0.232 4.572 4.340 0.001 0.000 0.263 230 Q C -0.888 174.758 176.000 -0.591 0.000 0.995 230 Q CA -1.023 54.470 55.803 -0.516 0.000 0.853 230 Q CB 2.332 30.840 28.738 -0.383 0.000 1.300 230 Q HN 0.694 nan 8.270 nan 0.000 0.448 231 E N 4.486 124.525 120.200 -0.269 0.000 2.493 231 E HA -0.054 4.296 4.350 0.001 0.000 0.255 231 E C -1.545 174.921 176.600 -0.223 0.000 0.999 231 E CA -1.034 55.272 56.400 -0.156 0.000 0.934 231 E CB 0.678 30.308 29.700 -0.118 0.000 0.940 231 E HN 0.346 nan 8.360 nan 0.000 0.473 232 P HA -0.051 nan 4.420 nan 0.000 0.230 232 P C 0.507 177.790 177.300 -0.028 0.000 1.168 232 P CA 0.152 63.186 63.100 -0.111 0.000 0.793 232 P CB 0.330 31.996 31.700 -0.057 0.000 0.851 233 S N -0.641 115.056 115.700 -0.004 0.000 2.573 233 S HA 0.125 4.595 4.470 0.001 0.000 0.277 233 S C 0.265 174.839 174.600 -0.044 0.000 1.346 233 S CA -0.215 58.031 58.200 0.077 0.000 1.034 233 S CB -0.178 63.098 63.200 0.128 0.000 0.879 233 S HN -0.010 nan 8.310 nan 0.000 0.528 234 F N 1.555 121.507 119.950 0.003 0.000 2.688 234 F HA 0.392 4.919 4.527 0.001 0.000 0.310 234 F C 1.813 177.576 175.800 -0.061 0.000 1.098 234 F CA 0.003 57.992 58.000 -0.019 0.000 1.228 234 F CB -0.013 38.967 39.000 -0.034 0.000 1.042 234 F HN 0.714 nan 8.300 nan 0.000 0.557 235 A N -1.063 121.750 122.820 -0.013 0.000 2.209 235 A HA -0.090 4.231 4.320 0.001 0.000 0.212 235 A C 0.800 178.084 177.584 -0.501 0.000 1.158 235 A CA 1.146 53.028 52.037 -0.259 0.000 0.742 235 A CB -0.801 17.945 19.000 -0.424 0.000 0.790 235 A HN 0.493 nan 8.150 nan 0.000 0.472 236 Y N -1.046 119.213 120.300 -0.069 0.000 2.636 236 Y HA 0.282 4.833 4.550 0.003 0.000 0.260 236 Y C 0.519 176.406 175.900 -0.021 0.000 1.177 236 Y CA -0.804 57.226 58.100 -0.116 0.000 1.209 236 Y CB 0.015 38.304 38.460 -0.284 0.000 1.166 236 Y HN -0.045 nan 8.280 nan 0.000 0.531 237 V N 2.166 122.101 119.914 0.035 0.000 2.599 237 V HA -0.115 4.006 4.120 0.001 0.000 0.300 237 V C 0.492 176.545 176.094 -0.067 0.000 1.034 237 V CA -0.147 62.127 62.300 -0.043 0.000 1.115 237 V CB -0.126 31.630 31.823 -0.112 0.000 0.934 237 V HN 0.446 nan 8.190 nan 0.000 0.485 238 N N 3.278 121.951 118.700 -0.045 0.000 2.453 238 N HA 0.198 4.939 4.740 0.001 0.000 0.253 238 N C -1.014 174.331 175.510 -0.275 0.000 1.252 238 N CA -0.107 52.889 53.050 -0.090 0.000 0.917 238 N CB 0.640 39.042 38.487 -0.143 0.000 1.117 238 N HN 0.560 nan 8.380 nan 0.000 0.442 239 W N 0.165 121.276 121.300 -0.316 0.000 2.781 239 W HA 0.310 4.968 4.660 -0.003 0.000 0.345 239 W C 0.168 176.372 176.519 -0.525 0.000 1.085 239 W CA -0.635 56.483 57.345 -0.378 0.000 1.198 239 W CB 1.003 30.283 29.460 -0.300 0.000 1.423 239 W HN 0.373 nan 8.180 nan 0.000 0.532 240 S N 1.356 116.782 115.700 -0.457 0.000 2.617 240 S HA 0.892 5.363 4.470 0.001 0.000 0.269 240 S C -0.335 174.032 174.600 -0.389 0.000 1.292 240 S CA -0.613 57.232 58.200 -0.592 0.000 1.010 240 S CB 1.517 64.010 63.200 -1.179 0.000 0.944 240 S HN 0.783 nan 8.310 nan 0.000 0.536 241 A N 0.603 123.257 122.820 -0.277 0.000 2.498 241 A HA 0.854 5.174 4.320 0.001 0.000 0.298 241 A C -0.391 177.123 177.584 -0.116 0.000 1.075 241 A CA -0.466 51.460 52.037 -0.184 0.000 0.714 241 A CB 1.432 20.351 19.000 -0.136 0.000 1.299 241 A HN 2.046 nan 8.150 nan 0.000 0.407 242 V N -1.579 118.286 119.914 -0.082 0.000 3.206 242 V HA 0.646 4.766 4.120 0.001 0.000 0.305 242 V C -0.705 175.387 176.094 -0.003 0.000 1.257 242 V CA -1.325 60.970 62.300 -0.008 0.000 1.057 242 V CB 1.469 33.296 31.823 0.007 0.000 1.075 242 V HN 0.874 nan 8.190 nan 0.000 0.443 243 K N 0.781 121.204 120.400 0.039 0.000 2.326 243 K HA 0.342 4.662 4.320 0.001 0.000 0.275 243 K C 1.184 177.792 176.600 0.014 0.000 1.018 243 K CA 0.427 56.731 56.287 0.029 0.000 0.962 243 K CB 1.009 33.539 32.500 0.050 0.000 0.953 243 K HN 0.854 nan 8.250 nan 0.000 0.475 244 T N 1.649 116.201 114.554 -0.003 0.000 2.737 244 T HA -0.249 4.101 4.350 0.001 0.000 0.269 244 T C 1.821 176.517 174.700 -0.008 0.000 1.040 244 T CA 1.778 63.868 62.100 -0.017 0.000 1.142 244 T CB -0.159 68.698 68.868 -0.019 0.000 0.861 244 T HN 0.754 nan 8.240 nan 0.000 0.456 245 A N 1.494 124.323 122.820 0.015 0.000 2.076 245 A HA -0.133 4.188 4.320 0.001 0.000 0.220 245 A C 1.961 179.565 177.584 0.034 0.000 1.160 245 A CA 1.406 53.458 52.037 0.026 0.000 0.653 245 A CB -0.328 18.697 19.000 0.043 0.000 0.801 245 A HN 0.363 nan 8.150 nan 0.000 0.455 246 D N -1.199 119.227 120.400 0.042 0.000 2.339 246 D HA 0.016 4.656 4.640 0.001 0.000 0.217 246 D C 1.656 177.867 176.300 -0.147 0.000 1.050 246 D CA 0.374 54.389 54.000 0.025 0.000 0.856 246 D CB 0.211 41.132 40.800 0.202 0.000 0.922 246 D HN 0.256 nan 8.370 nan 0.000 0.518 247 K N 1.839 122.177 120.400 -0.104 0.000 2.074 247 K HA -0.172 4.148 4.320 0.001 0.000 0.209 247 K C 0.806 177.320 176.600 -0.144 0.000 1.048 247 K CA 1.528 57.739 56.287 -0.127 0.000 0.926 247 K CB -0.144 32.308 32.500 -0.079 0.000 0.713 247 K HN 0.115 nan 8.250 nan 0.000 0.444 248 D N -0.723 119.611 120.400 -0.110 0.000 2.395 248 D HA 0.037 4.677 4.640 0.001 0.000 0.226 248 D C -0.381 175.851 176.300 -0.114 0.000 1.146 248 D CA -0.245 53.699 54.000 -0.094 0.000 0.830 248 D CB -0.356 40.415 40.800 -0.049 0.000 0.958 248 D HN 0.119 nan 8.370 nan 0.000 0.501 249 S N -1.054 114.519 115.700 -0.212 0.000 2.617 249 S HA 0.130 4.600 4.470 0.001 0.000 0.269 249 S C 1.133 175.596 174.600 -0.228 0.000 1.292 249 S CA -0.580 57.485 58.200 -0.224 0.000 1.010 249 S CB 2.210 65.170 63.200 -0.400 0.000 0.944 249 S HN 0.024 nan 8.310 nan 0.000 0.536 250 Q N 1.542 121.311 119.800 -0.051 0.000 2.083 250 Q HA -0.047 4.293 4.340 0.001 0.000 0.198 250 Q C 1.949 178.006 176.000 0.096 0.000 0.969 250 Q CA 2.258 58.089 55.803 0.047 0.000 0.838 250 Q CB -0.453 28.371 28.738 0.143 0.000 0.900 250 Q HN 0.960 nan 8.270 nan 0.000 0.436 251 W N 0.021 121.401 121.300 0.134 0.000 2.342 251 W HA -0.185 4.479 4.660 0.006 0.000 0.297 251 W C 1.293 177.775 176.519 -0.063 0.000 1.213 251 W CA 0.808 58.172 57.345 0.030 0.000 1.251 251 W CB -0.957 28.509 29.460 0.011 0.000 1.136 251 W HN 0.282 nan 8.180 nan 0.000 0.526 252 L N 2.373 123.027 121.223 -0.948 0.000 2.141 252 L HA -0.092 4.248 4.340 0.001 0.000 0.209 252 L C 2.830 179.534 176.870 -0.277 0.000 1.094 252 L CA 2.482 56.785 54.840 -0.894 0.000 0.763 252 L CB -1.018 40.324 42.059 -1.195 0.000 0.908 252 L HN 0.024 nan 8.230 nan 0.000 0.437 253 K N -0.835 119.445 120.400 -0.200 0.000 2.097 253 K HA -0.180 4.140 4.320 0.001 0.000 0.206 253 K C 1.646 178.239 176.600 -0.012 0.000 1.049 253 K CA 1.762 58.007 56.287 -0.070 0.000 0.933 253 K CB -0.152 32.325 32.500 -0.039 0.000 0.717 253 K HN 0.349 nan 8.250 nan 0.000 0.442 254 D N 0.236 120.656 120.400 0.033 0.000 2.149 254 D HA -0.112 4.528 4.640 0.001 0.000 0.201 254 D C 1.985 178.309 176.300 0.040 0.000 0.972 254 D CA 1.021 55.067 54.000 0.077 0.000 0.835 254 D CB 0.002 40.923 40.800 0.203 0.000 0.966 254 D HN 0.068 nan 8.370 nan 0.000 0.476 255 V N 1.167 121.120 119.914 0.065 0.000 2.343 255 V HA -0.214 3.906 4.120 0.001 0.000 0.247 255 V C 2.519 178.647 176.094 0.056 0.000 1.051 255 V CA 1.763 64.177 62.300 0.190 0.000 1.036 255 V CB -0.770 31.294 31.823 0.400 0.000 0.654 255 V HN 0.204 nan 8.190 nan 0.000 0.451 256 T N 0.780 115.292 114.554 -0.070 0.000 2.708 256 T HA -0.217 4.133 4.350 0.001 0.000 0.266 256 T C 1.748 176.261 174.700 -0.313 0.000 1.037 256 T CA 1.877 63.735 62.100 -0.403 0.000 1.146 256 T CB -0.313 68.491 68.868 -0.107 0.000 0.865 256 T HN 0.843 nan 8.240 nan 0.000 0.435 257 E N 1.589 121.712 120.200 -0.128 0.000 2.208 257 E HA 0.041 4.392 4.350 0.001 0.000 0.193 257 E C 2.365 178.905 176.600 -0.099 0.000 0.988 257 E CA 0.892 57.243 56.400 -0.083 0.000 0.828 257 E CB -0.310 29.373 29.700 -0.027 0.000 0.763 257 E HN 0.491 nan 8.360 nan 0.000 0.478 258 A N 0.832 123.578 122.820 -0.123 0.000 2.015 258 A HA -0.118 4.203 4.320 0.001 0.000 0.219 258 A C 1.384 178.715 177.584 -0.421 0.000 1.163 258 A CA 0.829 52.752 52.037 -0.189 0.000 0.646 258 A CB -0.637 18.261 19.000 -0.169 0.000 0.806 258 A HN 0.325 nan 8.150 nan 0.000 0.448 259 Y N -0.271 119.710 120.300 -0.533 0.000 2.466 259 Y HA 0.135 4.685 4.550 0.001 0.000 0.272 259 Y C 1.282 177.008 175.900 -0.290 0.000 1.169 259 Y CA 0.482 58.071 58.100 -0.852 0.000 1.285 259 Y CB 0.410 38.337 38.460 -0.890 0.000 1.078 259 Y HN 0.353 nan 8.280 nan 0.000 0.523 260 N N -0.943 117.764 118.700 0.012 0.000 2.184 260 N HA 0.053 4.793 4.740 0.001 0.000 0.234 260 N C -0.061 175.461 175.510 0.021 0.000 1.282 260 N CA 0.198 53.350 53.050 0.170 0.000 0.877 260 N CB 0.607 39.185 38.487 0.152 0.000 1.184 260 N HN 0.083 nan 8.380 nan 0.000 0.510 261 S N 0.031 115.751 115.700 0.034 0.000 2.603 261 S HA 0.198 4.668 4.470 0.001 0.000 0.268 261 S C 0.876 175.460 174.600 -0.027 0.000 1.317 261 S CA -0.259 57.942 58.200 0.002 0.000 1.012 261 S CB 1.602 64.814 63.200 0.020 0.000 0.926 261 S HN -0.058 nan 8.310 nan 0.000 0.539 262 D N 1.541 121.905 120.400 -0.060 0.000 2.144 262 D HA -0.060 4.580 4.640 0.001 0.000 0.199 262 D C 2.169 178.438 176.300 -0.051 0.000 0.984 262 D CA 1.689 55.633 54.000 -0.094 0.000 0.834 262 D CB -0.780 39.974 40.800 -0.077 0.000 0.955 262 D HN 0.721 nan 8.370 nan 0.000 0.465 263 A N 0.405 123.226 122.820 0.002 0.000 1.933 263 A HA -0.165 4.156 4.320 0.001 0.000 0.218 263 A C 2.051 179.695 177.584 0.099 0.000 1.175 263 A CA 0.880 52.937 52.037 0.034 0.000 0.628 263 A CB -0.842 18.176 19.000 0.030 0.000 0.814 263 A HN 0.234 nan 8.150 nan 0.000 0.444 264 F N 0.773 120.720 119.950 -0.006 0.000 2.113 264 F HA -0.069 4.459 4.527 0.001 0.000 0.297 264 F C 2.110 178.001 175.800 0.152 0.000 1.103 264 F CA 1.920 59.981 58.000 0.101 0.000 1.248 264 F CB -0.210 38.834 39.000 0.073 0.000 0.999 264 F HN 0.109 nan 8.300 nan 0.000 0.475 265 K N 0.227 120.562 120.400 -0.108 0.000 2.103 265 K HA -0.159 4.161 4.320 0.001 0.000 0.207 265 K C 2.283 178.781 176.600 -0.170 0.000 1.048 265 K CA 1.272 57.327 56.287 -0.387 0.000 0.930 265 K CB -0.573 31.535 32.500 -0.653 0.000 0.716 265 K HN 0.358 nan 8.250 nan 0.000 0.444 266 A N 0.949 123.713 122.820 -0.092 0.000 1.898 266 A HA -0.202 4.118 4.320 0.001 0.000 0.216 266 A C 2.098 179.693 177.584 0.018 0.000 1.181 266 A CA 1.330 53.350 52.037 -0.028 0.000 0.620 266 A CB -0.757 18.231 19.000 -0.020 0.000 0.819 266 A HN 0.458 nan 8.150 nan 0.000 0.442 267 Y N 0.796 121.022 120.300 -0.123 0.000 2.145 267 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 267 Y C 2.556 178.365 175.900 -0.151 0.000 1.145 267 Y CA 1.323 59.340 58.100 -0.137 0.000 1.148 267 Y CB -0.677 37.694 38.460 -0.147 0.000 0.981 267 Y HN 0.290 nan 8.280 nan 0.000 0.507 268 A N 0.281 122.865 122.820 -0.392 0.000 1.877 268 A HA -0.273 4.048 4.320 0.001 0.000 0.216 268 A C 2.379 179.878 177.584 -0.141 0.000 1.186 268 A CA 1.859 53.718 52.037 -0.297 0.000 0.620 268 A CB -1.563 17.387 19.000 -0.084 0.000 0.822 268 A HN 0.780 nan 8.150 nan 0.000 0.443 269 H N 0.004 119.005 119.070 -0.115 0.000 2.422 269 H HA -0.129 4.427 4.556 0.000 0.000 0.298 269 H C 1.981 177.231 175.328 -0.131 0.000 1.098 269 H CA 2.025 58.032 56.048 -0.068 0.000 1.315 269 H CB -0.001 29.735 29.762 -0.043 0.000 1.382 269 H HN 0.606 nan 8.280 nan 0.000 0.523 270 K N -0.299 119.976 120.400 -0.208 0.000 2.128 270 K HA -0.037 4.284 4.320 0.001 0.000 0.202 270 K C 2.442 178.799 176.600 -0.406 0.000 1.050 270 K CA -0.090 56.043 56.287 -0.257 0.000 0.966 270 K CB 0.223 32.655 32.500 -0.114 0.000 0.759 270 K HN -0.013 nan 8.250 nan 0.000 0.454 271 R N 0.060 120.195 120.500 -0.608 0.000 2.119 271 R HA 0.041 4.381 4.340 0.001 0.000 0.222 271 R C -0.079 175.475 176.300 -1.244 0.000 1.088 271 R CA 0.877 56.395 56.100 -0.971 0.000 0.984 271 R CB 0.126 29.555 30.300 -1.451 0.000 0.884 271 R HN 0.120 nan 8.270 nan 0.000 0.447 272 F N 1.164 120.768 119.950 -0.577 0.000 2.523 272 F HA 0.336 4.863 4.527 0.001 0.000 0.322 272 F C 0.063 175.577 175.800 -0.477 0.000 1.361 272 F CA -0.866 56.690 58.000 -0.740 0.000 1.151 272 F CB 0.498 38.805 39.000 -1.156 0.000 1.391 272 F HN -0.149 nan 8.300 nan 0.000 0.566 273 E N 0.629 120.703 120.200 -0.211 0.000 2.373 273 E HA 0.425 4.775 4.350 0.001 0.000 0.267 273 E C 1.244 177.899 176.600 0.092 0.000 1.032 273 E CA 0.810 57.151 56.400 -0.098 0.000 0.889 273 E CB 0.833 30.444 29.700 -0.148 0.000 0.984 273 E HN 0.770 nan 8.360 nan 0.000 0.425 274 G N 3.039 111.918 108.800 0.133 0.000 2.195 274 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 274 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 274 G C -0.259 174.802 174.900 0.268 0.000 0.984 274 G CA 0.172 45.379 45.100 0.177 0.000 0.633 274 G HN 0.590 nan 8.290 nan 0.000 0.525 275 Y N 0.960 121.281 120.300 0.034 0.000 2.307 275 Y HA 0.499 5.049 4.550 -0.000 0.000 0.324 275 Y C 1.131 177.047 175.900 0.027 0.000 1.238 275 Y CA -0.693 57.418 58.100 0.018 0.000 1.280 275 Y CB 0.824 39.301 38.460 0.030 0.000 1.248 275 Y HN -0.079 nan 8.280 nan 0.000 0.508 276 K N 1.702 122.151 120.400 0.082 0.000 2.234 276 K HA 0.270 4.590 4.320 0.001 0.000 0.282 276 K C -0.488 176.179 176.600 0.113 0.000 1.039 276 K CA -0.392 55.949 56.287 0.090 0.000 0.928 276 K CB 1.030 33.420 32.500 -0.183 0.000 1.039 276 K HN 0.537 nan 8.250 nan 0.000 0.470 277 S N 3.412 119.204 115.700 0.152 0.000 2.632 277 S HA 0.275 4.745 4.470 0.001 0.000 0.271 277 S C -2.305 172.143 174.600 -0.253 0.000 1.260 277 S CA -1.286 56.862 58.200 -0.086 0.000 1.010 277 S CB 0.709 63.966 63.200 0.095 0.000 0.965 277 S HN 0.393 nan 8.310 nan 0.000 0.534 278 P HA 0.116 nan 4.420 nan 0.000 0.265 278 P C 0.113 177.201 177.300 -0.352 0.000 1.193 278 P CA 0.013 62.733 63.100 -0.634 0.000 0.765 278 P CB 0.374 31.464 31.700 -1.016 0.000 0.823 279 A N 4.229 126.913 122.820 -0.226 0.000 1.978 279 A HA -0.199 4.122 4.320 0.001 0.000 0.220 279 A C 2.089 179.658 177.584 -0.026 0.000 1.170 279 A CA 2.086 54.062 52.037 -0.102 0.000 0.636 279 A CB -1.504 17.451 19.000 -0.076 0.000 0.810 279 A HN 0.560 nan 8.150 nan 0.000 0.448 280 A N -1.367 121.440 122.820 -0.022 0.000 2.070 280 A HA 0.025 4.345 4.320 0.001 0.000 0.220 280 A C 0.946 178.702 177.584 0.287 0.000 1.159 280 A CA 0.575 52.681 52.037 0.115 0.000 0.656 280 A CB -0.488 18.592 19.000 0.133 0.000 0.800 280 A HN 0.613 nan 8.150 nan 0.000 0.453 281 W N 0.000 121.311 121.300 0.018 0.000 2.388 281 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 281 W CA 0.000 57.364 57.345 0.032 0.000 1.226 281 W CB 0.000 29.497 29.460 0.061 0.000 1.126 281 W HN 0.000 nan 8.180 nan 0.000 0.535