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 2j2p_1_C DATA FIRST_RESID 77 DATA SEQUENCE PRTcKDLLDR GHFLSGWHTI YLPDCRPLTV LcDMDTDGGG WTVFQRRVDG DATA SEQUENCE SVDFYRDWAT YKQGFGSRLG EFWLGNDNIH ALTAQGTSEL RTDLVDFEDN DATA SEQUENCE YQFAKYRSFK VADEAEKYNL VLGAFVEGSA GDSLTFHNNQ SFSTKDQDND DATA SEQUENCE LNTGNcAVMF QGAWWYKNcH TSNLNGRYLR GTHGSFANGI NWKSGKGYNY DATA SEQUENCE SYKVSEMKVR PA 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 77 P HA 0.000 nan 4.420 nan 0.000 0.216 77 P C 0.000 177.357 177.300 0.095 0.000 1.155 77 P CA 0.000 63.121 63.100 0.036 0.000 0.800 77 P CB 0.000 31.713 31.700 0.021 0.000 0.726 78 R N 0.279 120.794 120.500 0.025 0.000 2.282 78 R HA 0.309 4.649 4.340 -0.000 0.000 0.195 78 R C 1.064 177.361 176.300 -0.005 0.000 0.909 78 R CA 1.320 57.439 56.100 0.032 0.000 1.039 78 R CB 0.219 30.523 30.300 0.007 0.000 1.015 78 R HN 0.818 nan 8.270 nan 0.000 0.513 79 T N -5.506 109.023 114.554 -0.041 0.000 2.681 79 T HA 0.176 4.526 4.350 -0.000 0.000 0.296 79 T C 0.919 175.556 174.700 -0.104 0.000 1.157 79 T CA -0.602 61.461 62.100 -0.062 0.000 1.025 79 T CB 1.035 69.861 68.868 -0.070 0.000 1.441 79 T HN -0.045 nan 8.240 nan 0.000 0.504 80 c N 0.393 118.925 118.600 -0.113 0.000 2.468 80 c HA 0.210 4.780 4.570 -0.000 0.000 0.277 80 c C 2.565 176.540 174.090 -0.191 0.000 1.400 80 c CA 0.688 56.921 56.329 -0.160 0.000 1.770 80 c CB -1.111 41.333 42.510 -0.110 0.000 1.905 80 c HN 0.988 nan 8.230 nan 0.000 0.519 81 K N 1.720 122.013 120.400 -0.178 0.000 2.103 81 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 81 K C 1.498 178.000 176.600 -0.164 0.000 1.052 81 K CA 1.608 57.781 56.287 -0.191 0.000 0.945 81 K CB -0.535 31.845 32.500 -0.201 0.000 0.722 81 K HN 0.323 nan 8.250 nan 0.000 0.443 82 D N 0.501 120.816 120.400 -0.141 0.000 2.092 82 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 82 D C 1.942 178.152 176.300 -0.150 0.000 0.994 82 D CA 1.337 55.264 54.000 -0.122 0.000 0.828 82 D CB -0.184 40.559 40.800 -0.096 0.000 0.963 82 D HN 0.187 nan 8.370 nan 0.000 0.450 83 L N 0.201 121.295 121.223 -0.215 0.000 2.042 83 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 83 L C 2.488 179.216 176.870 -0.235 0.000 1.076 83 L CA 0.458 55.106 54.840 -0.319 0.000 0.749 83 L CB -0.331 41.382 42.059 -0.577 0.000 0.893 83 L HN 0.088 nan 8.230 nan 0.000 0.432 84 L N -0.089 120.985 121.223 -0.247 0.000 2.079 84 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 84 L C 1.982 178.688 176.870 -0.274 0.000 1.081 84 L CA 1.903 56.584 54.840 -0.264 0.000 0.752 84 L CB -0.708 41.231 42.059 -0.200 0.000 0.896 84 L HN 0.226 nan 8.230 nan 0.000 0.433 85 D N -0.354 119.938 120.400 -0.180 0.000 2.219 85 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 85 D C 1.673 177.899 176.300 -0.124 0.000 0.970 85 D CA 0.942 54.862 54.000 -0.133 0.000 0.851 85 D CB -0.042 40.700 40.800 -0.097 0.000 0.943 85 D HN 0.425 nan 8.370 nan 0.000 0.488 86 R N -0.358 120.079 120.500 -0.105 0.000 2.480 86 R HA 0.292 4.632 4.340 -0.000 0.000 0.277 86 R C 0.899 177.139 176.300 -0.101 0.000 1.008 86 R CA 0.270 56.345 56.100 -0.043 0.000 1.090 86 R CB 0.459 30.781 30.300 0.037 0.000 1.234 86 R HN 0.034 nan 8.270 nan 0.000 0.549 87 G N 1.126 109.731 108.800 -0.326 0.000 2.149 87 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 87 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 87 G C -0.633 173.844 174.900 -0.706 0.000 1.018 87 G CA -0.258 44.477 45.100 -0.608 0.000 0.728 87 G HN 0.487 nan 8.290 nan 0.000 0.508 88 H N -0.479 118.259 119.070 -0.554 0.000 2.818 88 H HA 0.519 5.075 4.556 -0.000 0.000 0.269 88 H C 0.780 175.902 175.328 -0.344 0.000 1.277 88 H CA -0.590 55.266 56.048 -0.319 0.000 1.290 88 H CB 0.057 29.639 29.762 -0.300 0.000 1.479 88 H HN 0.220 nan 8.280 nan 0.000 0.507 89 F N 0.972 120.957 119.950 0.058 0.000 2.754 89 F HA 0.096 4.623 4.527 0.000 0.000 0.297 89 F C 0.181 176.015 175.800 0.057 0.000 1.122 89 F CA -0.095 57.927 58.000 0.037 0.000 1.400 89 F CB 0.328 39.333 39.000 0.008 0.000 1.117 89 F HN 0.323 nan 8.300 nan 0.000 0.587 90 L N -0.047 121.320 121.223 0.240 0.000 2.307 90 L HA 0.321 4.660 4.340 -0.000 0.000 0.282 90 L C 0.538 177.519 176.870 0.185 0.000 1.051 90 L CA -0.585 54.366 54.840 0.184 0.000 0.804 90 L CB 1.155 43.307 42.059 0.155 0.000 1.197 90 L HN -0.201 nan 8.230 nan 0.000 0.431 91 S N 1.295 117.070 115.700 0.125 0.000 2.562 91 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 91 S C 0.351 174.992 174.600 0.068 0.000 1.333 91 S CA 0.219 58.474 58.200 0.091 0.000 1.052 91 S CB 0.840 64.066 63.200 0.043 0.000 0.884 91 S HN 0.982 nan 8.310 nan 0.000 0.506 92 G N 1.103 109.908 108.800 0.008 0.000 2.324 92 G HA2 0.274 4.234 3.960 -0.000 0.000 0.293 92 G HA3 0.274 4.234 3.960 -0.000 0.000 0.293 92 G C -2.201 172.567 174.900 -0.219 0.000 1.297 92 G CA -1.163 43.886 45.100 -0.085 0.000 0.853 92 G HN 0.568 nan 8.290 nan 0.000 0.535 93 W N 1.023 122.228 121.300 -0.159 0.000 2.388 93 W HA 0.646 5.306 4.660 0.001 0.000 0.308 93 W C 0.403 176.737 176.519 -0.308 0.000 1.263 93 W CA 0.252 57.500 57.345 -0.162 0.000 1.286 93 W CB 0.552 29.922 29.460 -0.150 0.000 1.294 93 W HN 0.524 nan 8.180 nan 0.000 0.493 94 H N 0.158 119.262 119.070 0.057 0.000 2.731 94 H HA 0.434 4.990 4.556 0.000 0.000 0.368 94 H C -0.096 175.221 175.328 -0.019 0.000 1.168 94 H CA -0.984 55.058 56.048 -0.010 0.000 1.181 94 H CB 1.947 31.643 29.762 -0.111 0.000 1.743 94 H HN 0.157 nan 8.280 nan 0.000 0.547 95 T N 2.570 117.161 114.554 0.062 0.000 2.749 95 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 95 T C 0.077 174.695 174.700 -0.135 0.000 0.970 95 T CA -0.716 61.347 62.100 -0.062 0.000 0.980 95 T CB -0.352 68.445 68.868 -0.119 0.000 0.924 95 T HN 0.539 nan 8.240 nan 0.000 0.456 96 I N 2.026 122.494 120.570 -0.169 0.000 3.474 96 I HA 0.703 4.873 4.170 -0.000 0.000 0.294 96 I C -1.409 174.512 176.117 -0.327 0.000 1.185 96 I CA -1.667 59.553 61.300 -0.134 0.000 1.003 96 I CB 1.483 39.453 38.000 -0.050 0.000 1.327 96 I HN 0.511 nan 8.210 nan 0.000 0.541 97 Y N 1.761 122.044 120.300 -0.029 0.000 2.331 97 Y HA 0.542 5.092 4.550 -0.000 0.000 0.334 97 Y C -0.167 175.715 175.900 -0.030 0.000 0.960 97 Y CA -0.697 57.388 58.100 -0.025 0.000 1.130 97 Y CB 1.606 40.051 38.460 -0.026 0.000 1.164 97 Y HN 0.345 nan 8.280 nan 0.000 0.458 98 L N 5.586 126.848 121.223 0.066 0.000 2.483 98 L HA 0.059 4.399 4.340 -0.000 0.000 0.275 98 L C -1.376 175.519 176.870 0.041 0.000 1.220 98 L CA -1.384 53.471 54.840 0.027 0.000 0.833 98 L CB 0.394 42.451 42.059 -0.003 0.000 1.102 98 L HN 0.452 nan 8.230 nan 0.000 0.490 99 P HA -0.189 nan 4.420 nan 0.000 0.221 99 P C 0.522 177.824 177.300 0.003 0.000 1.141 99 P CA 1.163 64.261 63.100 -0.002 0.000 0.794 99 P CB -0.031 31.651 31.700 -0.028 0.000 0.764 100 D N -2.909 117.496 120.400 0.009 0.000 2.339 100 D HA -0.011 4.629 4.640 -0.000 0.000 0.217 100 D C 0.143 176.465 176.300 0.036 0.000 1.050 100 D CA -0.472 53.537 54.000 0.015 0.000 0.856 100 D CB -1.236 39.571 40.800 0.012 0.000 0.922 100 D HN 0.013 nan 8.370 nan 0.000 0.518 101 C N 0.722 120.062 119.300 0.066 0.000 4.545 101 C HA -0.162 4.298 4.460 -0.000 0.000 0.300 101 C C 0.376 175.465 174.990 0.165 0.000 1.337 101 C CA -0.154 58.941 59.018 0.129 0.000 2.032 101 C CB -2.592 25.182 27.740 0.055 0.000 1.236 101 C HN 0.527 nan 8.230 nan 0.000 0.774 102 R N 1.554 122.120 120.500 0.111 0.000 2.346 102 R HA 0.499 4.839 4.340 -0.000 0.000 0.311 102 R C -2.219 174.078 176.300 -0.004 0.000 0.983 102 R CA -1.332 54.806 56.100 0.063 0.000 0.880 102 R CB 1.236 31.551 30.300 0.025 0.000 1.100 102 R HN 0.266 nan 8.270 nan 0.000 0.453 103 P HA 0.129 nan 4.420 nan 0.000 0.275 103 P C -1.138 176.042 177.300 -0.200 0.000 1.228 103 P CA -0.215 62.687 63.100 -0.330 0.000 0.786 103 P CB 1.081 32.588 31.700 -0.322 0.000 0.927 104 L N 1.862 122.953 121.223 -0.220 0.000 2.639 104 L HA 0.227 4.567 4.340 -0.000 0.000 0.264 104 L C -0.784 176.037 176.870 -0.080 0.000 0.948 104 L CA -0.341 54.431 54.840 -0.113 0.000 0.912 104 L CB 2.160 44.174 42.059 -0.076 0.000 1.294 104 L HN 0.282 nan 8.230 nan 0.000 0.412 105 T N 4.042 118.578 114.554 -0.029 0.000 2.737 105 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 105 T C 0.077 174.918 174.700 0.235 0.000 0.922 105 T CA -0.260 61.885 62.100 0.075 0.000 1.079 105 T CB 0.864 69.762 68.868 0.049 0.000 0.892 105 T HN 0.420 nan 8.240 nan 0.000 0.514 106 V N 1.831 121.859 119.914 0.190 0.000 3.001 106 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 106 V C -0.512 175.355 176.094 -0.379 0.000 1.099 106 V CA -1.547 60.769 62.300 0.027 0.000 0.989 106 V CB 1.757 33.563 31.823 -0.028 0.000 1.040 106 V HN 0.599 nan 8.190 nan 0.000 0.434 107 L N 2.664 123.302 121.223 -0.976 0.000 2.319 107 L HA 0.590 4.930 4.340 -0.000 0.000 0.280 107 L C -0.252 176.375 176.870 -0.404 0.000 1.099 107 L CA 0.297 54.457 54.840 -1.133 0.000 0.828 107 L CB 0.229 41.557 42.059 -1.218 0.000 1.150 107 L HN 0.925 nan 8.230 nan 0.000 0.442 108 c N 4.426 122.885 118.600 -0.235 0.000 2.251 108 c HA 0.323 4.893 4.570 -0.000 0.000 0.323 108 c C -0.122 173.954 174.090 -0.023 0.000 1.241 108 c CA -0.930 55.360 56.329 -0.065 0.000 1.601 108 c CB 0.332 42.835 42.510 -0.012 0.000 2.251 108 c HN 0.727 nan 8.230 nan 0.000 0.488 109 D N 4.078 124.495 120.400 0.028 0.000 2.352 109 D HA 0.166 4.806 4.640 -0.000 0.000 0.245 109 D C 0.642 177.012 176.300 0.116 0.000 1.224 109 D CA -0.146 53.895 54.000 0.068 0.000 0.879 109 D CB 0.694 41.544 40.800 0.084 0.000 1.057 109 D HN 0.376 nan 8.370 nan 0.000 0.491 110 M N 2.564 122.213 119.600 0.082 0.000 2.494 110 M HA 0.085 4.565 4.480 -0.000 0.000 0.232 110 M C 0.589 176.951 176.300 0.103 0.000 1.137 110 M CA 0.148 55.496 55.300 0.080 0.000 1.012 110 M CB -0.022 32.626 32.600 0.081 0.000 1.567 110 M HN 0.307 nan 8.290 nan 0.000 0.486 111 D N -0.103 120.356 120.400 0.099 0.000 2.531 111 D HA 0.058 4.698 4.640 -0.000 0.000 0.263 111 D C -0.057 176.275 176.300 0.053 0.000 1.057 111 D CA 0.750 54.790 54.000 0.066 0.000 0.909 111 D CB 0.751 41.572 40.800 0.035 0.000 1.236 111 D HN 0.040 nan 8.370 nan 0.000 0.494 112 T N 1.197 115.791 114.554 0.066 0.000 2.901 112 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 112 T C -0.273 174.500 174.700 0.122 0.000 1.012 112 T CA -0.001 62.096 62.100 -0.004 0.000 1.135 112 T CB 0.875 69.654 68.868 -0.147 0.000 0.936 112 T HN 0.122 nan 8.240 nan 0.000 0.539 113 D N 1.829 122.235 120.400 0.010 0.000 2.740 113 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 113 D C 1.266 177.671 176.300 0.175 0.000 1.194 113 D CA 1.886 55.924 54.000 0.064 0.000 0.673 113 D CB -1.294 39.542 40.800 0.061 0.000 0.995 113 D HN 1.115 nan 8.370 nan 0.000 0.411 114 G N -0.853 107.997 108.800 0.083 0.000 2.234 114 G HA2 0.045 4.005 3.960 -0.000 0.000 0.260 114 G HA3 0.045 4.005 3.960 -0.000 0.000 0.260 114 G C 1.332 176.249 174.900 0.029 0.000 0.987 114 G CA 0.714 45.839 45.100 0.040 0.000 0.625 114 G HN 1.881 nan 8.290 nan 0.000 0.532 115 G N -1.305 107.559 108.800 0.106 0.000 2.860 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.553 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.553 115 G C 1.455 176.254 174.900 -0.169 0.000 1.439 115 G CA 1.113 46.257 45.100 0.073 0.000 0.879 115 G HN 2.572 nan 8.290 nan 0.000 0.545 116 G N -2.284 106.428 108.800 -0.146 0.000 2.163 116 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 116 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 116 G C 0.317 175.037 174.900 -0.300 0.000 0.991 116 G CA 0.690 45.627 45.100 -0.271 0.000 0.653 116 G HN 1.517 nan 8.290 nan 0.000 0.518 117 W N 1.527 122.788 121.300 -0.065 0.000 2.311 117 W HA 0.571 5.231 4.660 -0.001 0.000 0.310 117 W C 0.592 177.073 176.519 -0.064 0.000 1.274 117 W CA -0.271 57.041 57.345 -0.056 0.000 1.215 117 W CB 0.950 30.371 29.460 -0.065 0.000 1.227 117 W HN 0.019 nan 8.180 nan 0.000 0.523 118 T N 3.449 118.116 114.554 0.189 0.000 2.729 118 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 118 T C -0.057 174.734 174.700 0.152 0.000 0.928 118 T CA -0.575 61.591 62.100 0.111 0.000 1.045 118 T CB 0.425 69.347 68.868 0.090 0.000 0.902 118 T HN 0.079 nan 8.240 nan 0.000 0.500 119 V N 5.684 125.633 119.914 0.059 0.000 2.432 119 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 119 V C 0.562 176.737 176.094 0.134 0.000 1.043 119 V CA -0.325 61.983 62.300 0.014 0.000 0.925 119 V CB 0.314 32.119 31.823 -0.029 0.000 0.985 119 V HN 0.976 nan 8.190 nan 0.000 0.466 120 F N 1.540 121.489 119.950 -0.001 0.000 2.706 120 F HA 0.497 5.024 4.527 -0.000 0.000 0.308 120 F C 0.402 176.063 175.800 -0.231 0.000 1.095 120 F CA -0.125 57.839 58.000 -0.060 0.000 1.244 120 F CB 0.352 39.234 39.000 -0.197 0.000 1.063 120 F HN 0.441 nan 8.300 nan 0.000 0.582 121 Q N 1.876 121.284 119.800 -0.652 0.000 2.379 121 Q HA 0.508 4.848 4.340 -0.000 0.000 0.278 121 Q C -1.707 173.924 176.000 -0.615 0.000 1.068 121 Q CA -0.627 54.889 55.803 -0.477 0.000 0.816 121 Q CB 2.954 31.688 28.738 -0.008 0.000 1.387 121 Q HN 0.538 nan 8.270 nan 0.000 0.413 122 R N 2.441 122.571 120.500 -0.616 0.000 2.523 122 R HA 0.430 4.770 4.340 -0.000 0.000 0.278 122 R C -1.332 174.823 176.300 -0.242 0.000 1.150 122 R CA -0.481 55.343 56.100 -0.461 0.000 0.987 122 R CB 1.044 31.004 30.300 -0.567 0.000 1.232 122 R HN 0.525 nan 8.270 nan 0.000 0.424 123 R N 3.092 123.476 120.500 -0.194 0.000 2.664 123 R HA 0.482 4.822 4.340 -0.000 0.000 0.286 123 R C -0.256 176.026 176.300 -0.029 0.000 0.967 123 R CA -0.650 55.378 56.100 -0.121 0.000 0.933 123 R CB 1.924 32.163 30.300 -0.102 0.000 1.146 123 R HN 0.467 nan 8.270 nan 0.000 0.468 124 V N 0.379 120.289 119.914 -0.007 0.000 3.093 124 V HA -0.013 4.107 4.120 -0.000 0.000 0.251 124 V C -0.413 175.656 176.094 -0.042 0.000 1.719 124 V CA 1.122 63.425 62.300 0.006 0.000 1.026 124 V CB 0.684 32.501 31.823 -0.009 0.000 0.926 124 V HN 0.858 nan 8.190 nan 0.000 0.396 125 D N -0.754 119.468 120.400 -0.297 0.000 2.460 125 D HA 0.292 4.932 4.640 -0.000 0.000 0.263 125 D C 1.397 177.201 176.300 -0.827 0.000 1.209 125 D CA 0.952 54.722 54.000 -0.383 0.000 0.818 125 D CB 0.595 41.318 40.800 -0.128 0.000 1.239 125 D HN 1.064 nan 8.370 nan 0.000 0.530 126 G N 0.678 108.796 108.800 -1.136 0.000 2.136 126 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.242 126 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.242 126 G C 1.091 175.855 174.900 -0.226 0.000 0.989 126 G CA 0.869 45.451 45.100 -0.864 0.000 0.682 126 G HN 0.743 nan 8.290 nan 0.000 0.522 127 S N -1.737 113.883 115.700 -0.134 0.000 2.470 127 S HA 0.420 4.890 4.470 -0.000 0.000 0.225 127 S C 0.959 175.606 174.600 0.078 0.000 1.006 127 S CA 0.833 59.027 58.200 -0.009 0.000 0.934 127 S CB 0.619 63.820 63.200 0.002 0.000 0.778 127 S HN 0.832 nan 8.310 nan 0.000 0.517 128 V N 2.809 122.822 119.914 0.164 0.000 2.532 128 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 128 V C -0.369 175.934 176.094 0.347 0.000 1.041 128 V CA -0.936 61.524 62.300 0.266 0.000 0.926 128 V CB 1.549 33.606 31.823 0.390 0.000 0.992 128 V HN 0.270 nan 8.190 nan 0.000 0.457 129 D N 2.244 122.776 120.400 0.220 0.000 2.317 129 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 129 D C -0.033 176.380 176.300 0.189 0.000 1.174 129 D CA -0.001 54.125 54.000 0.209 0.000 0.866 129 D CB 0.900 41.750 40.800 0.082 0.000 1.127 129 D HN 0.360 nan 8.370 nan 0.000 0.467 130 F N 2.715 122.775 119.950 0.183 0.000 2.664 130 F HA 0.125 4.652 4.527 0.000 0.000 0.303 130 F C 0.312 176.281 175.800 0.281 0.000 1.092 130 F CA -0.442 57.718 58.000 0.267 0.000 1.305 130 F CB -0.030 39.192 39.000 0.370 0.000 1.054 130 F HN 0.400 nan 8.300 nan 0.000 0.565 131 Y N 2.994 123.390 120.300 0.160 0.000 2.767 131 Y HA 0.375 4.925 4.550 -0.000 0.000 0.354 131 Y C 0.244 176.169 175.900 0.043 0.000 1.292 131 Y CA -1.017 57.158 58.100 0.125 0.000 1.749 131 Y CB -0.734 37.777 38.460 0.086 0.000 1.841 131 Y HN -0.174 nan 8.280 nan 0.000 0.454 132 R N 1.062 121.541 120.500 -0.036 0.000 2.875 132 R HA 0.300 4.640 4.340 -0.000 0.000 0.251 132 R C -0.144 176.137 176.300 -0.033 0.000 1.123 132 R CA -0.773 55.215 56.100 -0.188 0.000 1.064 132 R CB 0.440 30.420 30.300 -0.533 0.000 1.205 132 R HN 0.521 nan 8.270 nan 0.000 0.503 133 D N -1.073 119.307 120.400 -0.033 0.000 2.478 133 D HA -0.030 4.610 4.640 -0.000 0.000 0.269 133 D C 0.930 177.386 176.300 0.260 0.000 1.232 133 D CA -0.575 53.476 54.000 0.085 0.000 1.059 133 D CB 0.433 41.265 40.800 0.053 0.000 1.104 133 D HN 0.478 nan 8.370 nan 0.000 0.566 134 W N 0.117 121.484 121.300 0.112 0.000 2.355 134 W HA -0.195 4.465 4.660 0.000 0.000 0.309 134 W C 1.884 178.525 176.519 0.202 0.000 1.206 134 W CA 2.068 59.524 57.345 0.185 0.000 1.284 134 W CB -0.411 29.138 29.460 0.149 0.000 1.145 134 W HN 0.512 nan 8.180 nan 0.000 0.502 135 A N 0.240 123.240 122.820 0.300 0.000 1.940 135 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 135 A C 1.925 179.567 177.584 0.098 0.000 1.176 135 A CA 2.528 54.679 52.037 0.190 0.000 0.631 135 A CB -1.206 17.891 19.000 0.161 0.000 0.814 135 A HN 0.300 nan 8.150 nan 0.000 0.446 136 T N -1.867 112.726 114.554 0.066 0.000 2.896 136 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 136 T C 1.699 176.454 174.700 0.091 0.000 1.050 136 T CA 1.407 63.509 62.100 0.004 0.000 1.140 136 T CB -0.356 68.389 68.868 -0.205 0.000 0.877 136 T HN 0.543 nan 8.240 nan 0.000 0.457 137 Y N 1.490 121.811 120.300 0.035 0.000 2.314 137 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 137 Y C 2.506 178.360 175.900 -0.077 0.000 1.129 137 Y CA 0.956 59.057 58.100 0.001 0.000 1.201 137 Y CB -0.020 38.322 38.460 -0.198 0.000 0.999 137 Y HN 0.058 nan 8.280 nan 0.000 0.541 138 K N 0.812 121.165 120.400 -0.077 0.000 2.009 138 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 138 K C 1.964 178.565 176.600 0.002 0.000 1.049 138 K CA 2.137 58.337 56.287 -0.144 0.000 0.929 138 K CB -0.186 32.292 32.500 -0.037 0.000 0.714 138 K HN 0.517 nan 8.250 nan 0.000 0.440 139 Q N -0.448 119.393 119.800 0.068 0.000 2.354 139 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 139 Q C 0.382 176.435 176.000 0.088 0.000 0.933 139 Q CA 0.613 56.461 55.803 0.075 0.000 0.901 139 Q CB 0.384 29.166 28.738 0.073 0.000 1.007 139 Q HN 0.340 nan 8.270 nan 0.000 0.495 140 G N 1.117 110.017 108.800 0.166 0.000 2.650 140 G HA2 0.079 4.038 3.960 -0.000 0.000 0.686 140 G HA3 0.079 4.038 3.960 -0.000 0.000 0.686 140 G C -0.764 174.243 174.900 0.178 0.000 1.205 140 G CA -0.472 44.720 45.100 0.153 0.000 0.781 140 G HN 0.606 nan 8.290 nan 0.000 0.648 141 F N -0.896 119.076 119.950 0.037 0.000 2.703 141 F HA 0.888 5.416 4.527 0.000 0.000 0.308 141 F C 0.562 176.368 175.800 0.009 0.000 1.126 141 F CA 0.102 58.072 58.000 -0.050 0.000 0.959 141 F CB 1.209 40.094 39.000 -0.190 0.000 1.297 141 F HN 2.496 nan 8.300 nan 0.000 0.441 142 G N 0.837 109.759 108.800 0.204 0.000 2.342 142 G HA2 0.394 4.354 3.960 -0.000 0.000 0.220 142 G HA3 0.394 4.354 3.960 -0.000 0.000 0.220 142 G C -1.535 173.428 174.900 0.106 0.000 1.243 142 G CA -0.419 44.794 45.100 0.187 0.000 1.083 142 G HN 1.586 nan 8.290 nan 0.000 0.500 143 S N -1.161 114.624 115.700 0.141 0.000 2.538 143 S HA 0.625 5.095 4.470 -0.000 0.000 0.288 143 S C 1.290 175.889 174.600 -0.001 0.000 1.108 143 S CA 0.025 58.238 58.200 0.021 0.000 0.971 143 S CB 1.696 64.919 63.200 0.040 0.000 1.041 143 S HN 0.741 nan 8.310 nan 0.000 0.483 144 R N 2.069 122.362 120.500 -0.345 0.000 2.159 144 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 144 R C 1.059 177.357 176.300 -0.005 0.000 1.131 144 R CA 1.111 56.852 56.100 -0.597 0.000 0.982 144 R CB -0.347 29.074 30.300 -1.465 0.000 0.868 144 R HN 0.479 nan 8.270 nan 0.000 0.453 145 L N -0.822 120.386 121.223 -0.024 0.000 2.552 145 L HA 0.050 4.390 4.340 -0.000 0.000 0.227 145 L C 1.297 178.255 176.870 0.146 0.000 1.146 145 L CA 1.250 56.130 54.840 0.066 0.000 0.858 145 L CB 0.017 42.083 42.059 0.011 0.000 0.969 145 L HN 0.309 nan 8.230 nan 0.000 0.451 146 G N -2.169 106.763 108.800 0.220 0.000 3.507 146 G HA2 0.170 4.130 3.960 -0.000 0.000 0.162 146 G HA3 0.170 4.130 3.960 -0.000 0.000 0.162 146 G C -0.668 174.418 174.900 0.309 0.000 1.230 146 G CA -0.454 44.778 45.100 0.221 0.000 1.412 146 G HN 0.126 nan 8.290 nan 0.000 0.723 147 E N 0.107 120.474 120.200 0.278 0.000 2.214 147 E HA 0.610 4.960 4.350 -0.000 0.000 0.274 147 E C -1.211 175.649 176.600 0.432 0.000 0.977 147 E CA -0.546 56.026 56.400 0.286 0.000 0.827 147 E CB 2.049 31.926 29.700 0.295 0.000 1.130 147 E HN 0.482 nan 8.360 nan 0.000 0.394 148 F N -0.990 119.146 119.950 0.310 0.000 2.770 148 F HA 0.483 5.010 4.527 -0.000 0.000 0.313 148 F C -2.087 173.783 175.800 0.118 0.000 1.154 148 F CA -1.217 56.840 58.000 0.095 0.000 0.923 148 F CB 1.210 40.265 39.000 0.091 0.000 1.301 148 F HN 0.524 nan 8.300 nan 0.000 0.449 149 W N 5.995 127.094 121.300 -0.335 0.000 2.554 149 W HA 0.363 5.023 4.660 -0.000 0.000 0.324 149 W C -0.399 176.115 176.519 -0.009 0.000 1.018 149 W CA -0.902 56.294 57.345 -0.249 0.000 1.243 149 W CB 2.057 31.036 29.460 -0.801 0.000 1.345 149 W HN 0.886 nan 8.180 nan 0.000 0.441 150 L N 4.871 126.004 121.223 -0.150 0.000 2.187 150 L HA 0.025 4.365 4.340 -0.000 0.000 0.213 150 L C 0.895 177.667 176.870 -0.164 0.000 1.100 150 L CA 2.305 57.113 54.840 -0.053 0.000 0.765 150 L CB -0.468 41.591 42.059 0.001 0.000 0.904 150 L HN 0.749 nan 8.230 nan 0.000 0.437 151 G N -0.973 107.613 108.800 -0.357 0.000 2.906 151 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 151 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 151 G C -0.047 174.769 174.900 -0.141 0.000 1.170 151 G CA -0.184 44.900 45.100 -0.026 0.000 0.775 151 G HN 0.104 nan 8.290 nan 0.000 0.630 152 N N 0.556 119.190 118.700 -0.111 0.000 2.142 152 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 152 N C 1.725 177.048 175.510 -0.312 0.000 1.023 152 N CA 1.516 54.264 53.050 -0.502 0.000 0.852 152 N CB -0.103 37.508 38.487 -1.460 0.000 0.998 152 N HN 0.637 nan 8.380 nan 0.000 0.424 153 D N 0.799 121.138 120.400 -0.101 0.000 2.123 153 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 153 D C 1.442 177.781 176.300 0.064 0.000 0.992 153 D CA 0.831 54.907 54.000 0.128 0.000 0.833 153 D CB -0.326 40.560 40.800 0.144 0.000 0.954 153 D HN 0.231 nan 8.370 nan 0.000 0.455 154 N N 0.475 119.162 118.700 -0.021 0.000 2.142 154 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 154 N C 2.088 177.547 175.510 -0.085 0.000 1.023 154 N CA 0.389 53.411 53.050 -0.048 0.000 0.852 154 N CB -0.220 38.233 38.487 -0.057 0.000 0.998 154 N HN 0.284 nan 8.380 nan 0.000 0.424 155 I N 0.417 120.895 120.570 -0.153 0.000 2.394 155 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 155 I C 2.410 178.460 176.117 -0.112 0.000 1.136 155 I CA 0.932 62.094 61.300 -0.230 0.000 1.425 155 I CB -0.339 37.390 38.000 -0.452 0.000 1.079 155 I HN 0.311 nan 8.210 nan 0.000 0.425 156 H N 1.427 120.433 119.070 -0.108 0.000 2.299 156 H HA -0.168 4.388 4.556 -0.000 0.000 0.302 156 H C 2.317 177.623 175.328 -0.038 0.000 1.078 156 H CA 1.534 57.557 56.048 -0.043 0.000 1.323 156 H CB 0.205 30.013 29.762 0.076 0.000 1.381 156 H HN 0.313 nan 8.280 nan 0.000 0.498 157 A N 1.517 124.179 122.820 -0.263 0.000 1.917 157 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 157 A C 2.722 180.195 177.584 -0.184 0.000 1.182 157 A CA 1.541 53.410 52.037 -0.280 0.000 0.633 157 A CB -0.948 17.976 19.000 -0.125 0.000 0.819 157 A HN 0.485 nan 8.150 nan 0.000 0.448 158 L N -0.503 120.649 121.223 -0.118 0.000 2.056 158 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 158 L C 2.382 179.217 176.870 -0.058 0.000 1.078 158 L CA 1.735 56.535 54.840 -0.067 0.000 0.749 158 L CB -0.342 41.696 42.059 -0.034 0.000 0.901 158 L HN 0.644 nan 8.230 nan 0.000 0.433 159 T N -3.955 110.552 114.554 -0.078 0.000 3.244 159 T HA 0.338 4.688 4.350 -0.000 0.000 0.254 159 T C 1.243 175.896 174.700 -0.079 0.000 1.024 159 T CA 0.324 62.389 62.100 -0.058 0.000 0.920 159 T CB 0.520 69.332 68.868 -0.095 0.000 1.042 159 T HN 0.210 nan 8.240 nan 0.000 0.572 160 A N 1.763 124.502 122.820 -0.136 0.000 1.835 160 A HA 0.160 4.480 4.320 -0.000 0.000 0.213 160 A C 1.283 178.823 177.584 -0.072 0.000 1.210 160 A CA 0.423 52.365 52.037 -0.158 0.000 0.605 160 A CB -0.258 18.556 19.000 -0.310 0.000 0.860 160 A HN 0.611 nan 8.150 nan 0.000 0.447 161 Q N -0.725 119.035 119.800 -0.066 0.000 2.296 161 Q HA 0.467 4.807 4.340 -0.000 0.000 0.257 161 Q C 0.433 176.418 176.000 -0.025 0.000 0.942 161 Q CA 0.223 56.004 55.803 -0.037 0.000 0.939 161 Q CB 1.080 29.797 28.738 -0.035 0.000 1.198 161 Q HN 0.870 nan 8.270 nan 0.000 0.429 162 G N 2.117 110.908 108.800 -0.015 0.000 2.464 162 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 162 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 162 G C -0.818 174.084 174.900 0.002 0.000 1.186 162 G CA -0.523 44.572 45.100 -0.008 0.000 1.010 162 G HN 0.549 nan 8.290 nan 0.000 0.585 163 T N 0.591 115.151 114.554 0.009 0.000 2.928 163 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 163 T C -0.652 174.076 174.700 0.046 0.000 1.000 163 T CA 0.115 62.233 62.100 0.029 0.000 0.989 163 T CB 1.721 70.606 68.868 0.028 0.000 1.005 163 T HN 1.069 nan 8.240 nan 0.000 0.442 164 S N 2.562 118.317 115.700 0.092 0.000 2.605 164 S HA 0.380 4.850 4.470 -0.000 0.000 0.308 164 S C -0.217 174.517 174.600 0.223 0.000 1.113 164 S CA -1.042 57.241 58.200 0.139 0.000 1.049 164 S CB 1.386 64.695 63.200 0.181 0.000 1.001 164 S HN 0.681 nan 8.310 nan 0.000 0.480 165 E N 1.306 121.634 120.200 0.213 0.000 2.390 165 E HA 0.279 4.629 4.350 -0.000 0.000 0.261 165 E C -0.694 176.163 176.600 0.427 0.000 1.076 165 E CA -0.402 56.182 56.400 0.308 0.000 0.905 165 E CB 0.594 30.474 29.700 0.299 0.000 0.984 165 E HN 0.344 nan 8.360 nan 0.000 0.427 166 L N 2.212 123.656 121.223 0.368 0.000 2.329 166 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 166 L C -0.816 176.132 176.870 0.131 0.000 1.014 166 L CA -0.253 54.709 54.840 0.203 0.000 0.814 166 L CB 1.317 43.368 42.059 -0.012 0.000 1.257 166 L HN 0.397 nan 8.230 nan 0.000 0.424 167 R N 2.415 122.817 120.500 -0.165 0.000 2.561 167 R HA 0.613 4.953 4.340 -0.000 0.000 0.297 167 R C -1.329 174.788 176.300 -0.305 0.000 0.969 167 R CA -0.462 55.428 56.100 -0.350 0.000 0.879 167 R CB 1.765 31.482 30.300 -0.972 0.000 1.178 167 R HN 0.733 nan 8.270 nan 0.000 0.445 168 T N 3.115 117.556 114.554 -0.189 0.000 2.770 168 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 168 T C -1.063 173.454 174.700 -0.304 0.000 0.988 168 T CA -0.617 61.325 62.100 -0.263 0.000 0.957 168 T CB 1.045 69.732 68.868 -0.301 0.000 0.930 168 T HN 0.410 nan 8.240 nan 0.000 0.443 169 D N 3.154 123.359 120.400 -0.326 0.000 2.256 169 D HA 0.557 5.197 4.640 -0.000 0.000 0.246 169 D C -0.540 175.551 176.300 -0.348 0.000 1.042 169 D CA -0.318 53.521 54.000 -0.269 0.000 0.841 169 D CB 2.067 42.731 40.800 -0.227 0.000 1.223 169 D HN 0.345 nan 8.370 nan 0.000 0.470 170 L N 1.288 122.290 121.223 -0.368 0.000 2.431 170 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 170 L C -0.746 175.918 176.870 -0.343 0.000 0.978 170 L CA -0.997 53.525 54.840 -0.531 0.000 0.822 170 L CB 2.508 43.926 42.059 -1.067 0.000 1.310 170 L HN -0.038 nan 8.230 nan 0.000 0.409 171 V N 1.126 120.862 119.914 -0.298 0.000 2.588 171 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 171 V C -0.660 175.373 176.094 -0.102 0.000 1.042 171 V CA -0.656 61.415 62.300 -0.381 0.000 0.877 171 V CB 2.158 33.571 31.823 -0.683 0.000 0.996 171 V HN 0.897 nan 8.190 nan 0.000 0.425 172 D N 2.622 122.992 120.400 -0.051 0.000 2.511 172 D HA 0.277 4.917 4.640 -0.000 0.000 0.276 172 D C 0.202 176.438 176.300 -0.107 0.000 1.220 172 D CA -0.422 53.593 54.000 0.026 0.000 1.077 172 D CB 0.570 41.377 40.800 0.011 0.000 1.126 172 D HN 0.297 nan 8.370 nan 0.000 0.583 173 F N -1.024 119.007 119.950 0.135 0.000 2.663 173 F HA 0.234 4.761 4.527 0.000 0.000 0.299 173 F C 1.241 177.077 175.800 0.061 0.000 1.143 173 F CA -0.018 58.033 58.000 0.084 0.000 1.387 173 F CB 0.067 39.115 39.000 0.080 0.000 1.019 173 F HN 0.288 nan 8.300 nan 0.000 0.523 174 E N -0.439 119.851 120.200 0.149 0.000 2.660 174 E HA 0.019 4.369 4.350 -0.000 0.000 0.216 174 E C -0.285 176.348 176.600 0.055 0.000 0.986 174 E CA 0.066 56.525 56.400 0.097 0.000 1.037 174 E CB 0.327 30.070 29.700 0.072 0.000 1.041 174 E HN 0.200 nan 8.360 nan 0.000 0.480 175 D N 1.312 121.716 120.400 0.007 0.000 3.041 175 D HA -0.139 4.501 4.640 -0.000 0.000 0.220 175 D C -0.392 175.920 176.300 0.020 0.000 1.157 175 D CA 0.617 54.602 54.000 -0.025 0.000 0.876 175 D CB -1.159 39.683 40.800 0.071 0.000 1.107 175 D HN 0.276 nan 8.370 nan 0.000 0.422 176 N N 0.500 119.200 118.700 0.000 0.000 2.497 176 N HA 0.172 4.912 4.740 -0.000 0.000 0.271 176 N C -0.056 175.460 175.510 0.010 0.000 1.142 176 N CA 0.246 53.339 53.050 0.073 0.000 0.965 176 N CB 0.426 38.936 38.487 0.037 0.000 1.077 176 N HN 0.084 nan 8.380 nan 0.000 0.462 177 Y N 0.793 121.102 120.300 0.015 0.000 2.352 177 Y HA 0.322 4.873 4.550 0.000 0.000 0.326 177 Y C 0.633 176.552 175.900 0.031 0.000 1.166 177 Y CA -0.344 57.761 58.100 0.009 0.000 1.182 177 Y CB 1.249 39.704 38.460 -0.009 0.000 1.216 177 Y HN 0.251 nan 8.280 nan 0.000 0.474 178 Q N 2.787 122.662 119.800 0.125 0.000 2.377 178 Q HA 0.554 4.894 4.340 -0.000 0.000 0.279 178 Q C -1.604 174.407 176.000 0.019 0.000 1.049 178 Q CA -0.901 54.932 55.803 0.050 0.000 0.825 178 Q CB 3.036 31.748 28.738 -0.042 0.000 1.401 178 Q HN 0.613 nan 8.270 nan 0.000 0.404 179 F N -0.575 119.270 119.950 -0.176 0.000 2.692 179 F HA 0.983 5.509 4.527 -0.001 0.000 0.320 179 F C -1.622 174.049 175.800 -0.214 0.000 1.123 179 F CA -1.170 56.679 58.000 -0.252 0.000 0.961 179 F CB 1.170 40.043 39.000 -0.211 0.000 1.383 179 F HN 0.545 nan 8.300 nan 0.000 0.483 180 A N 1.585 124.291 122.820 -0.189 0.000 2.515 180 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 180 A C -1.642 175.905 177.584 -0.061 0.000 1.059 180 A CA -0.891 51.054 52.037 -0.153 0.000 0.698 180 A CB 1.986 21.045 19.000 0.098 0.000 1.289 180 A HN 0.946 nan 8.150 nan 0.000 0.404 181 K N 0.395 120.590 120.400 -0.342 0.000 2.469 181 K HA 0.717 5.037 4.320 -0.000 0.000 0.254 181 K C -2.217 174.073 176.600 -0.516 0.000 0.939 181 K CA -0.458 55.691 56.287 -0.231 0.000 0.812 181 K CB 1.717 34.177 32.500 -0.067 0.000 1.301 181 K HN 0.669 nan 8.250 nan 0.000 0.433 182 Y N 1.464 121.824 120.300 0.100 0.000 2.433 182 Y HA 0.301 4.851 4.550 0.001 0.000 0.337 182 Y C 0.906 176.890 175.900 0.141 0.000 1.026 182 Y CA -0.945 57.240 58.100 0.142 0.000 1.037 182 Y CB 1.985 40.574 38.460 0.214 0.000 1.245 182 Y HN 0.571 nan 8.280 nan 0.000 0.443 183 R N 1.095 121.745 120.500 0.250 0.000 2.133 183 R HA -0.165 4.175 4.340 -0.000 0.000 0.245 183 R C 0.321 176.739 176.300 0.197 0.000 1.137 183 R CA 1.917 58.124 56.100 0.179 0.000 0.947 183 R CB -0.182 30.203 30.300 0.142 0.000 0.865 183 R HN 0.644 nan 8.270 nan 0.000 0.437 184 S N -1.504 114.334 115.700 0.230 0.000 2.618 184 S HA 0.601 5.071 4.470 -0.000 0.000 0.277 184 S C -1.192 173.580 174.600 0.287 0.000 1.138 184 S CA -1.041 57.285 58.200 0.211 0.000 0.844 184 S CB 2.335 65.610 63.200 0.125 0.000 1.127 184 S HN 0.182 nan 8.310 nan 0.000 0.474 185 F N 0.692 120.675 119.950 0.055 0.000 2.623 185 F HA 0.724 5.251 4.527 0.000 0.000 0.323 185 F C -1.184 174.598 175.800 -0.030 0.000 1.158 185 F CA -0.308 57.692 58.000 0.000 0.000 1.030 185 F CB 1.412 40.443 39.000 0.051 0.000 1.280 185 F HN 0.910 nan 8.300 nan 0.000 0.474 186 K N 5.536 125.494 120.400 -0.737 0.000 2.523 186 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 186 K C -1.925 174.275 176.600 -0.667 0.000 0.932 186 K CA -0.886 55.057 56.287 -0.572 0.000 0.812 186 K CB 2.481 34.842 32.500 -0.231 0.000 1.326 186 K HN 0.617 nan 8.250 nan 0.000 0.433 187 V N 0.592 120.232 119.914 -0.458 0.000 2.540 187 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 187 V C -0.028 176.042 176.094 -0.040 0.000 1.035 187 V CA -0.648 61.518 62.300 -0.223 0.000 0.873 187 V CB 1.161 32.911 31.823 -0.122 0.000 0.992 187 V HN 0.903 nan 8.190 nan 0.000 0.428 188 A N 4.147 126.924 122.820 -0.072 0.000 2.346 188 A HA 0.524 4.844 4.320 -0.000 0.000 0.255 188 A C 0.363 177.641 177.584 -0.509 0.000 1.113 188 A CA 0.422 52.330 52.037 -0.214 0.000 0.798 188 A CB -0.151 18.770 19.000 -0.133 0.000 1.073 188 A HN 1.270 nan 8.150 nan 0.000 0.502 189 D N -1.189 118.731 120.400 -0.800 0.000 2.414 189 D HA 0.139 4.779 4.640 -0.000 0.000 0.251 189 D C 0.858 176.822 176.300 -0.560 0.000 1.252 189 D CA 0.148 53.708 54.000 -0.733 0.000 0.999 189 D CB 0.247 40.772 40.800 -0.458 0.000 1.093 189 D HN 0.673 nan 8.370 nan 0.000 0.515 190 E N -0.540 119.320 120.200 -0.566 0.000 2.160 190 E HA -0.271 4.078 4.350 -0.000 0.000 0.195 190 E C 1.954 178.375 176.600 -0.299 0.000 0.991 190 E CA 1.185 57.144 56.400 -0.736 0.000 0.810 190 E CB -0.311 29.259 29.700 -0.217 0.000 0.742 190 E HN 0.533 nan 8.360 nan 0.000 0.466 191 A N 1.093 123.804 122.820 -0.181 0.000 1.908 191 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 191 A C 1.634 179.161 177.584 -0.094 0.000 1.181 191 A CA 1.742 53.720 52.037 -0.098 0.000 0.627 191 A CB -0.393 18.567 19.000 -0.067 0.000 0.818 191 A HN 0.339 nan 8.150 nan 0.000 0.445 192 E N -0.197 119.928 120.200 -0.124 0.000 2.368 192 E HA 0.104 4.454 4.350 -0.000 0.000 0.188 192 E C -0.511 176.073 176.600 -0.026 0.000 1.061 192 E CA -0.370 55.989 56.400 -0.068 0.000 0.933 192 E CB 0.207 29.865 29.700 -0.070 0.000 1.091 192 E HN 0.217 nan 8.360 nan 0.000 0.458 193 K N 0.096 120.471 120.400 -0.041 0.000 3.150 193 K HA -0.237 4.083 4.320 -0.000 0.000 0.267 193 K C -0.906 175.868 176.600 0.289 0.000 1.028 193 K CA 0.550 56.936 56.287 0.165 0.000 0.753 193 K CB -2.528 30.099 32.500 0.210 0.000 1.288 193 K HN 0.498 nan 8.250 nan 0.000 0.473 194 Y N -1.789 118.640 120.300 0.215 0.000 3.305 194 Y HA -0.329 4.221 4.550 -0.000 0.000 0.214 194 Y C 1.106 177.150 175.900 0.241 0.000 1.185 194 Y CA 0.888 59.069 58.100 0.135 0.000 1.326 194 Y CB -1.914 36.570 38.460 0.041 0.000 1.367 194 Y HN 0.474 nan 8.280 nan 0.000 0.588 195 N N 0.903 119.746 118.700 0.239 0.000 2.294 195 N HA -0.035 4.705 4.740 -0.000 0.000 0.248 195 N C -0.042 175.490 175.510 0.037 0.000 1.242 195 N CA 0.158 53.316 53.050 0.180 0.000 0.848 195 N CB 0.391 38.919 38.487 0.068 0.000 1.084 195 N HN 0.448 nan 8.380 nan 0.000 0.457 196 L N 4.330 125.490 121.223 -0.106 0.000 2.275 196 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 196 L C -1.008 175.682 176.870 -0.299 0.000 1.046 196 L CA -0.632 53.929 54.840 -0.464 0.000 0.805 196 L CB 1.296 42.763 42.059 -0.987 0.000 1.193 196 L HN 0.243 nan 8.230 nan 0.000 0.426 197 V N 6.525 126.247 119.914 -0.320 0.000 2.349 197 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 197 V C -0.316 175.676 176.094 -0.170 0.000 1.014 197 V CA -0.568 61.616 62.300 -0.194 0.000 0.826 197 V CB 1.726 33.460 31.823 -0.148 0.000 1.009 197 V HN 0.574 nan 8.190 nan 0.000 0.431 198 L N 4.244 125.411 121.223 -0.093 0.000 2.346 198 L HA 0.974 5.314 4.340 -0.000 0.000 0.274 198 L C 0.647 177.555 176.870 0.064 0.000 1.007 198 L CA 0.347 55.176 54.840 -0.018 0.000 0.818 198 L CB 1.967 43.970 42.059 -0.093 0.000 1.284 198 L HN 0.644 nan 8.230 nan 0.000 0.424 199 G N 1.999 110.887 108.800 0.147 0.000 2.510 199 G HA2 0.601 4.561 3.960 -0.000 0.000 0.280 199 G HA3 0.601 4.561 3.960 -0.000 0.000 0.280 199 G C -0.717 174.340 174.900 0.261 0.000 1.386 199 G CA -0.294 44.910 45.100 0.173 0.000 1.047 199 G HN 0.964 nan 8.290 nan 0.000 0.527 200 A N -0.979 121.982 122.820 0.236 0.000 2.407 200 A HA 0.472 4.792 4.320 -0.000 0.000 0.248 200 A C -0.213 177.593 177.584 0.370 0.000 1.082 200 A CA -0.462 51.740 52.037 0.275 0.000 0.785 200 A CB 0.036 19.142 19.000 0.177 0.000 1.020 200 A HN 0.722 nan 8.150 nan 0.000 0.489 201 F N 2.841 122.931 119.950 0.232 0.000 2.538 201 F HA 0.281 4.808 4.527 -0.000 0.000 0.371 201 F C 1.270 177.049 175.800 -0.034 0.000 1.087 201 F CA 0.695 58.687 58.000 -0.013 0.000 1.250 201 F CB 1.047 40.059 39.000 0.020 0.000 1.110 201 F HN 0.430 nan 8.300 nan 0.000 0.570 202 V N 2.753 122.284 119.914 -0.638 0.000 2.922 202 V HA 0.315 4.435 4.120 -0.000 0.000 0.242 202 V C -0.197 175.508 176.094 -0.650 0.000 1.094 202 V CA 1.343 63.383 62.300 -0.433 0.000 1.106 202 V CB -0.339 31.365 31.823 -0.199 0.000 0.799 202 V HN 0.913 nan 8.190 nan 0.000 0.474 203 E N -1.020 118.493 120.200 -1.145 0.000 2.395 203 E HA 0.553 4.903 4.350 -0.000 0.000 0.273 203 E C -0.456 175.626 176.600 -0.863 0.000 1.206 203 E CA -0.601 55.296 56.400 -0.838 0.000 0.899 203 E CB 0.796 30.337 29.700 -0.265 0.000 1.405 203 E HN 1.341 nan 8.360 nan 0.000 0.418 204 G N -0.121 108.306 108.800 -0.622 0.000 2.462 204 G HA2 0.198 4.158 3.960 -0.000 0.000 0.424 204 G HA3 0.198 4.158 3.960 -0.000 0.000 0.424 204 G C 0.096 174.653 174.900 -0.571 0.000 1.573 204 G CA -0.148 44.208 45.100 -1.241 0.000 0.913 204 G HN 1.013 nan 8.290 nan 0.000 0.672 205 S N -0.008 115.306 115.700 -0.642 0.000 2.603 205 S HA 0.252 4.722 4.470 -0.000 0.000 0.229 205 S C 2.122 176.654 174.600 -0.112 0.000 0.972 205 S CA 1.498 59.574 58.200 -0.208 0.000 0.935 205 S CB 0.454 63.603 63.200 -0.084 0.000 0.769 205 S HN 1.864 nan 8.310 nan 0.000 0.536 206 A N 1.238 123.961 122.820 -0.161 0.000 2.081 206 A HA 0.587 4.907 4.320 -0.000 0.000 0.214 206 A C 1.382 179.099 177.584 0.221 0.000 1.158 206 A CA 0.387 52.401 52.037 -0.037 0.000 0.724 206 A CB -0.875 17.895 19.000 -0.383 0.000 0.826 206 A HN 1.481 nan 8.150 nan 0.000 0.463 207 G N -0.476 108.422 108.800 0.163 0.000 2.781 207 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.683 207 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.683 207 G C -0.815 174.093 174.900 0.014 0.000 1.390 207 G CA -0.095 45.028 45.100 0.039 0.000 0.850 207 G HN 0.406 nan 8.290 nan 0.000 0.557 208 D N -0.120 119.919 120.400 -0.602 0.000 2.336 208 D HA 0.533 5.173 4.640 -0.000 0.000 0.249 208 D C 0.767 176.968 176.300 -0.166 0.000 1.213 208 D CA 0.314 54.052 54.000 -0.437 0.000 0.870 208 D CB 0.463 40.800 40.800 -0.773 0.000 1.076 208 D HN 0.370 nan 8.370 nan 0.000 0.483 209 S N 3.488 119.053 115.700 -0.226 0.000 2.809 209 S HA 0.155 4.625 4.470 -0.000 0.000 0.248 209 S C 0.524 174.837 174.600 -0.479 0.000 1.071 209 S CA -0.433 57.330 58.200 -0.728 0.000 1.059 209 S CB 0.442 62.538 63.200 -1.839 0.000 0.923 209 S HN 0.465 nan 8.310 nan 0.000 0.516 210 L N 0.074 121.309 121.223 0.020 0.000 2.966 210 L HA 0.317 4.657 4.340 -0.000 0.000 0.262 210 L C 1.905 178.883 176.870 0.180 0.000 1.068 210 L CA 1.136 56.084 54.840 0.181 0.000 1.004 210 L CB -0.577 41.549 42.059 0.112 0.000 1.629 210 L HN 0.154 nan 8.230 nan 0.000 0.542 211 T N 0.141 114.797 114.554 0.171 0.000 2.720 211 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 211 T C 1.651 176.436 174.700 0.143 0.000 1.037 211 T CA 2.287 64.475 62.100 0.147 0.000 1.144 211 T CB -0.576 68.405 68.868 0.188 0.000 0.864 211 T HN 0.380 nan 8.240 nan 0.000 0.444 212 F N 1.551 121.495 119.950 -0.010 0.000 2.176 212 F HA -0.295 4.232 4.527 -0.000 0.000 0.301 212 F C 2.154 177.874 175.800 -0.133 0.000 1.071 212 F CA 1.672 59.614 58.000 -0.097 0.000 1.289 212 F CB -0.210 38.686 39.000 -0.173 0.000 1.028 212 F HN 0.359 nan 8.300 nan 0.000 0.494 213 H N -0.828 118.391 119.070 0.249 0.000 2.551 213 H HA 0.097 4.653 4.556 -0.000 0.000 0.271 213 H C 0.277 175.604 175.328 -0.002 0.000 0.984 213 H CA 0.110 56.268 56.048 0.183 0.000 1.164 213 H CB -0.573 29.393 29.762 0.339 0.000 1.437 213 H HN 0.195 nan 8.280 nan 0.000 0.550 214 N N 2.103 120.821 118.700 0.030 0.000 2.356 214 N HA -0.153 4.587 4.740 -0.000 0.000 0.252 214 N C 0.330 175.815 175.510 -0.041 0.000 1.241 214 N CA 0.467 53.489 53.050 -0.046 0.000 0.861 214 N CB 0.142 38.609 38.487 -0.034 0.000 1.075 214 N HN 0.108 nan 8.380 nan 0.000 0.461 215 N N 0.699 119.369 118.700 -0.051 0.000 2.758 215 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 215 N C -1.619 173.910 175.510 0.033 0.000 1.076 215 N CA 0.655 53.694 53.050 -0.018 0.000 0.696 215 N CB -0.730 37.745 38.487 -0.020 0.000 0.979 215 N HN 0.593 nan 8.380 nan 0.000 0.550 216 Q N -0.502 119.351 119.800 0.088 0.000 2.413 216 Q HA 0.498 4.838 4.340 -0.000 0.000 0.276 216 Q C -0.164 176.029 176.000 0.321 0.000 1.099 216 Q CA -0.546 55.374 55.803 0.195 0.000 0.814 216 Q CB 1.809 30.707 28.738 0.268 0.000 1.379 216 Q HN 0.237 nan 8.270 nan 0.000 0.436 217 S N 0.602 116.490 115.700 0.314 0.000 2.614 217 S HA 0.374 4.844 4.470 -0.000 0.000 0.265 217 S C -0.381 174.507 174.600 0.480 0.000 1.303 217 S CA -0.376 58.060 58.200 0.393 0.000 1.000 217 S CB 0.262 63.631 63.200 0.281 0.000 0.935 217 S HN 0.402 nan 8.310 nan 0.000 0.551 218 F N 1.643 121.784 119.950 0.318 0.000 2.396 218 F HA 0.427 4.954 4.527 -0.000 0.000 0.343 218 F C 0.374 176.326 175.800 0.253 0.000 1.104 218 F CA -0.064 57.937 58.000 0.002 0.000 1.161 218 F CB 0.747 39.661 39.000 -0.143 0.000 1.146 218 F HN 0.350 nan 8.300 nan 0.000 0.522 219 S N 2.696 118.195 115.700 -0.335 0.000 2.513 219 S HA 0.700 5.170 4.470 -0.000 0.000 0.299 219 S C -0.379 174.140 174.600 -0.135 0.000 1.087 219 S CA -0.602 57.605 58.200 0.013 0.000 1.012 219 S CB 1.739 65.062 63.200 0.204 0.000 1.044 219 S HN 0.805 nan 8.310 nan 0.000 0.485 220 T N -1.139 113.483 114.554 0.113 0.000 2.864 220 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 220 T C 1.095 175.843 174.700 0.080 0.000 1.082 220 T CA -0.985 61.151 62.100 0.060 0.000 1.009 220 T CB 1.112 70.063 68.868 0.139 0.000 1.234 220 T HN 0.555 nan 8.240 nan 0.000 0.526 221 K N 0.726 121.134 120.400 0.013 0.000 2.074 221 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 221 K C 1.306 177.910 176.600 0.007 0.000 1.048 221 K CA 2.293 58.575 56.287 -0.008 0.000 0.926 221 K CB -0.672 31.723 32.500 -0.175 0.000 0.713 221 K HN 0.762 nan 8.250 nan 0.000 0.444 222 D N 0.026 120.436 120.400 0.017 0.000 2.333 222 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 222 D C 0.375 176.682 176.300 0.012 0.000 0.984 222 D CA 0.536 54.548 54.000 0.020 0.000 0.873 222 D CB 0.070 40.889 40.800 0.031 0.000 0.935 222 D HN 0.336 nan 8.370 nan 0.000 0.521 223 Q N 0.994 120.817 119.800 0.038 0.000 2.616 223 Q HA 0.128 4.468 4.340 -0.000 0.000 0.250 223 Q C -1.527 174.471 176.000 -0.004 0.000 0.991 223 Q CA -0.585 55.182 55.803 -0.059 0.000 0.707 223 Q CB 0.986 29.556 28.738 -0.279 0.000 1.247 223 Q HN -0.030 nan 8.270 nan 0.000 0.491 224 D N 2.268 122.667 120.400 -0.001 0.000 2.317 224 D HA 0.099 4.739 4.640 -0.000 0.000 0.252 224 D C -0.238 176.082 176.300 0.034 0.000 1.174 224 D CA 0.122 54.145 54.000 0.039 0.000 0.866 224 D CB 0.767 41.584 40.800 0.029 0.000 1.127 224 D HN 0.441 nan 8.370 nan 0.000 0.467 225 N N 3.040 121.791 118.700 0.084 0.000 2.299 225 N HA 0.072 4.812 4.740 -0.000 0.000 0.246 225 N C -0.549 175.038 175.510 0.129 0.000 1.254 225 N CA -0.346 52.755 53.050 0.086 0.000 0.879 225 N CB 0.519 39.066 38.487 0.101 0.000 1.214 225 N HN 0.539 nan 8.380 nan 0.000 0.510 226 D N -0.344 120.143 120.400 0.146 0.000 2.440 226 D HA 0.165 4.805 4.640 -0.000 0.000 0.269 226 D C 0.697 177.075 176.300 0.129 0.000 1.249 226 D CA -0.404 53.705 54.000 0.182 0.000 1.055 226 D CB 0.806 41.742 40.800 0.227 0.000 1.104 226 D HN -0.084 nan 8.370 nan 0.000 0.561 227 L N -0.519 120.785 121.223 0.135 0.000 3.062 227 L HA 0.295 4.635 4.340 -0.000 0.000 0.255 227 L C 0.275 177.200 176.870 0.091 0.000 1.274 227 L CA -0.388 54.508 54.840 0.093 0.000 1.047 227 L CB -0.776 41.329 42.059 0.076 0.000 1.402 227 L HN 0.401 nan 8.230 nan 0.000 0.550 228 N N -0.164 118.593 118.700 0.095 0.000 2.284 228 N HA 0.127 4.867 4.740 -0.000 0.000 0.300 228 N C 0.985 176.530 175.510 0.058 0.000 1.047 228 N CA -0.029 53.072 53.050 0.084 0.000 0.821 228 N CB 2.136 40.687 38.487 0.108 0.000 1.337 228 N HN 0.067 nan 8.380 nan 0.000 0.482 229 T N -0.144 114.436 114.554 0.044 0.000 2.849 229 T HA 0.018 4.368 4.350 -0.000 0.000 0.270 229 T C 1.161 175.874 174.700 0.022 0.000 1.066 229 T CA 0.850 62.967 62.100 0.029 0.000 1.130 229 T CB -0.278 68.602 68.868 0.021 0.000 0.864 229 T HN 0.504 nan 8.240 nan 0.000 0.481 230 G N 0.612 109.427 108.800 0.024 0.000 2.568 230 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 230 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 230 G C -0.850 174.058 174.900 0.013 0.000 1.347 230 G CA -1.138 43.967 45.100 0.009 0.000 1.039 230 G HN 0.458 nan 8.290 nan 0.000 0.523 231 N N -1.111 117.586 118.700 -0.004 0.000 2.420 231 N HA 0.189 4.929 4.740 -0.000 0.000 0.249 231 N C 1.077 176.561 175.510 -0.043 0.000 1.033 231 N CA -0.748 52.299 53.050 -0.005 0.000 0.944 231 N CB 0.692 39.181 38.487 0.003 0.000 1.113 231 N HN 0.306 nan 8.380 nan 0.000 0.502 232 c N 2.577 121.134 118.600 -0.071 0.000 2.466 232 c HA -0.005 4.565 4.570 -0.000 0.000 0.278 232 c C 2.676 176.537 174.090 -0.381 0.000 1.288 232 c CA 0.696 56.904 56.329 -0.202 0.000 1.722 232 c CB -1.348 40.935 42.510 -0.377 0.000 2.017 232 c HN 0.930 nan 8.230 nan 0.000 0.488 233 A N 0.857 123.505 122.820 -0.286 0.000 1.892 233 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 233 A C 2.273 179.939 177.584 0.138 0.000 1.188 233 A CA 2.473 54.523 52.037 0.021 0.000 0.631 233 A CB -0.858 18.248 19.000 0.176 0.000 0.822 233 A HN 0.377 nan 8.150 nan 0.000 0.447 234 V N -0.217 119.754 119.914 0.096 0.000 2.427 234 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 234 V C 2.570 178.606 176.094 -0.097 0.000 1.051 234 V CA 2.053 64.415 62.300 0.105 0.000 1.048 234 V CB -0.680 31.188 31.823 0.075 0.000 0.666 234 V HN 0.564 nan 8.190 nan 0.000 0.456 235 M N -1.423 118.049 119.600 -0.214 0.000 2.319 235 M HA 0.029 4.509 4.480 -0.000 0.000 0.265 235 M C 0.959 176.772 176.300 -0.811 0.000 1.068 235 M CA 1.793 56.780 55.300 -0.522 0.000 1.118 235 M CB 0.004 32.217 32.600 -0.645 0.000 1.395 235 M HN 0.340 nan 8.290 nan 0.000 0.435 236 F N -0.428 119.445 119.950 -0.128 0.000 2.791 236 F HA 0.241 4.768 4.527 0.000 0.000 0.316 236 F C 0.022 175.759 175.800 -0.104 0.000 1.134 236 F CA -0.818 57.119 58.000 -0.104 0.000 1.222 236 F CB -0.149 38.830 39.000 -0.035 0.000 1.034 236 F HN -0.009 nan 8.300 nan 0.000 0.516 237 Q N 0.926 120.681 119.800 -0.075 0.000 2.413 237 Q HA -0.093 4.247 4.340 -0.000 0.000 0.364 237 Q C 0.472 176.522 176.000 0.084 0.000 1.359 237 Q CA 1.103 56.758 55.803 -0.246 0.000 1.097 237 Q CB -1.430 27.001 28.738 -0.512 0.000 1.286 237 Q HN 0.658 nan 8.270 nan 0.000 0.358 238 G N -1.447 107.542 108.800 0.316 0.000 2.846 238 G HA2 0.898 4.858 3.960 -0.000 0.000 0.299 238 G HA3 0.898 4.858 3.960 -0.000 0.000 0.299 238 G C -1.714 173.375 174.900 0.316 0.000 1.242 238 G CA -0.281 45.018 45.100 0.333 0.000 0.800 238 G HN 0.727 nan 8.290 nan 0.000 0.538 239 A N -1.041 121.814 122.820 0.058 0.000 2.465 239 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 239 A C -1.470 175.635 177.584 -0.798 0.000 1.041 239 A CA -0.357 51.404 52.037 -0.460 0.000 0.718 239 A CB 0.931 19.349 19.000 -0.970 0.000 1.266 239 A HN 1.074 nan 8.150 nan 0.000 0.403 240 W N 1.942 122.124 121.300 -1.864 0.000 2.826 240 W HA 0.361 5.021 4.660 -0.000 0.000 0.410 240 W C -1.237 174.415 176.519 -1.446 0.000 1.128 240 W CA -0.741 55.579 57.345 -1.709 0.000 1.176 240 W CB 0.893 29.375 29.460 -1.629 0.000 1.475 240 W HN 0.731 nan 8.180 nan 0.000 0.588 241 W N 3.626 124.547 121.300 -0.633 0.000 1.603 241 W HA 0.220 4.880 4.660 0.000 0.000 0.392 241 W C -0.843 175.776 176.519 0.167 0.000 0.661 241 W CA -0.455 56.791 57.345 -0.165 0.000 2.021 241 W CB -1.015 28.375 29.460 -0.115 0.000 1.759 241 W HN 0.060 nan 8.180 nan 0.000 0.334 242 Y N 1.801 122.329 120.300 0.381 0.000 2.632 242 Y HA -0.086 4.464 4.550 0.000 0.000 0.329 242 Y C 1.464 177.605 175.900 0.401 0.000 1.174 242 Y CA 0.725 59.110 58.100 0.475 0.000 1.469 242 Y CB 1.110 39.746 38.460 0.293 0.000 1.242 242 Y HN 0.137 nan 8.280 nan 0.000 0.540 243 K N 1.586 122.348 120.400 0.603 0.000 2.312 243 K HA 0.081 4.401 4.320 -0.000 0.000 0.223 243 K C 0.375 177.150 176.600 0.291 0.000 1.043 243 K CA 0.139 56.617 56.287 0.317 0.000 0.981 243 K CB 0.155 32.693 32.500 0.063 0.000 1.142 243 K HN 0.363 nan 8.250 nan 0.000 0.463 244 N N -0.299 118.591 118.700 0.317 0.000 2.628 244 N HA 0.174 4.914 4.740 -0.000 0.000 0.299 244 N C -0.669 174.969 175.510 0.213 0.000 1.834 244 N CA -0.088 53.102 53.050 0.234 0.000 0.871 244 N CB 0.179 38.764 38.487 0.163 0.000 1.377 244 N HN 0.198 nan 8.380 nan 0.000 0.493 245 c N -1.030 117.665 118.600 0.158 0.000 2.374 245 c HA 0.368 4.938 4.570 -0.000 0.000 0.412 245 c C 0.336 174.742 174.090 0.527 0.000 1.421 245 c CA 0.301 56.797 56.329 0.279 0.000 2.484 245 c CB -0.536 42.055 42.510 0.134 0.000 2.598 245 c HN 0.717 nan 8.230 nan 0.000 0.584 246 H N -2.254 116.911 119.070 0.157 0.000 3.016 246 H HA 0.517 5.073 4.556 -0.000 0.000 0.362 246 H C -0.294 174.976 175.328 -0.097 0.000 1.233 246 H CA -0.199 56.030 56.048 0.301 0.000 1.124 246 H CB 1.048 31.025 29.762 0.359 0.000 1.850 246 H HN -0.231 nan 8.280 nan 0.000 0.549 247 T N 0.640 115.308 114.554 0.190 0.000 2.958 247 T HA 0.249 4.599 4.350 -0.000 0.000 0.256 247 T C -0.302 174.393 174.700 -0.007 0.000 0.983 247 T CA 0.572 62.590 62.100 -0.137 0.000 0.924 247 T CB -0.035 68.422 68.868 -0.684 0.000 1.136 247 T HN 0.799 nan 8.240 nan 0.000 0.506 248 S N 1.205 117.014 115.700 0.182 0.000 2.548 248 S HA 0.710 5.180 4.470 -0.000 0.000 0.286 248 S C -0.805 173.324 174.600 -0.784 0.000 1.098 248 S CA -0.824 57.261 58.200 -0.192 0.000 0.930 248 S CB 2.011 65.109 63.200 -0.171 0.000 1.070 248 S HN 0.043 nan 8.310 nan 0.000 0.480 249 N N 1.049 119.199 118.700 -0.917 0.000 2.622 249 N HA 0.273 5.013 4.740 -0.000 0.000 0.293 249 N C -0.014 174.981 175.510 -0.858 0.000 1.788 249 N CA -0.216 52.089 53.050 -1.241 0.000 0.860 249 N CB 0.000 37.802 38.487 -1.143 0.000 1.388 249 N HN 0.474 nan 8.380 nan 0.000 0.496 250 L N 0.150 120.750 121.223 -1.037 0.000 2.265 250 L HA 0.099 4.439 4.340 -0.000 0.000 0.215 250 L C 1.003 177.753 176.870 -0.200 0.000 1.117 250 L CA 1.150 55.766 54.840 -0.373 0.000 0.782 250 L CB -0.397 41.646 42.059 -0.027 0.000 0.914 250 L HN 0.351 nan 8.230 nan 0.000 0.441 251 N N -0.178 118.414 118.700 -0.181 0.000 2.322 251 N HA 0.110 4.850 4.740 -0.000 0.000 0.216 251 N C 0.841 176.408 175.510 0.096 0.000 1.144 251 N CA 0.352 53.469 53.050 0.112 0.000 0.830 251 N CB 0.104 38.841 38.487 0.418 0.000 1.034 251 N HN 0.242 nan 8.380 nan 0.000 0.484 252 G N -0.080 108.683 108.800 -0.063 0.000 2.553 252 G HA2 0.212 4.172 3.960 -0.000 0.000 0.278 252 G HA3 0.212 4.172 3.960 -0.000 0.000 0.278 252 G C 0.214 175.126 174.900 0.021 0.000 1.349 252 G CA -0.549 44.538 45.100 -0.021 0.000 1.037 252 G HN 0.126 nan 8.290 nan 0.000 0.508 253 R N -1.089 119.403 120.500 -0.014 0.000 2.543 253 R HA 0.034 4.374 4.340 -0.000 0.000 0.277 253 R C -0.898 175.399 176.300 -0.005 0.000 1.074 253 R CA -0.262 55.842 56.100 0.007 0.000 1.076 253 R CB 0.720 30.983 30.300 -0.060 0.000 0.993 253 R HN 0.518 nan 8.270 nan 0.000 0.459 254 Y N 3.992 124.271 120.300 -0.036 0.000 2.573 254 Y HA 0.005 4.555 4.550 -0.000 0.000 0.346 254 Y C 0.871 176.743 175.900 -0.047 0.000 1.198 254 Y CA 0.270 58.358 58.100 -0.020 0.000 1.627 254 Y CB -0.089 38.385 38.460 0.024 0.000 1.457 254 Y HN 0.529 nan 8.280 nan 0.000 0.483 255 L N 3.724 124.800 121.223 -0.245 0.000 2.513 255 L HA 0.171 4.511 4.340 -0.000 0.000 0.222 255 L C 0.550 177.265 176.870 -0.259 0.000 1.096 255 L CA 0.138 54.832 54.840 -0.244 0.000 0.857 255 L CB -0.040 41.753 42.059 -0.444 0.000 1.026 255 L HN 0.512 nan 8.230 nan 0.000 0.469 256 R N 0.609 120.889 120.500 -0.367 0.000 2.979 256 R HA -0.105 4.235 4.340 -0.000 0.000 0.272 256 R C 0.413 176.248 176.300 -0.774 0.000 0.981 256 R CA 0.241 55.992 56.100 -0.582 0.000 0.653 256 R CB -2.036 28.017 30.300 -0.411 0.000 1.397 256 R HN 0.587 nan 8.270 nan 0.000 0.416 257 G N -0.525 107.817 108.800 -0.762 0.000 2.475 257 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.223 257 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.223 257 G C -0.176 174.222 174.900 -0.836 0.000 1.201 257 G CA -0.231 44.279 45.100 -0.984 0.000 0.962 257 G HN 0.747 nan 8.290 nan 0.000 0.586 258 T N -0.420 113.908 114.554 -0.377 0.000 2.870 258 T HA 0.565 4.915 4.350 -0.000 0.000 0.300 258 T C 0.057 174.698 174.700 -0.098 0.000 0.989 258 T CA 0.832 62.842 62.100 -0.150 0.000 1.139 258 T CB 0.897 69.767 68.868 0.004 0.000 0.920 258 T HN 1.574 nan 8.240 nan 0.000 0.537 259 H N -0.323 118.691 119.070 -0.092 0.000 2.679 259 H HA 0.673 5.229 4.556 -0.000 0.000 0.360 259 H C 1.121 176.450 175.328 0.001 0.000 1.105 259 H CA -1.094 54.917 56.048 -0.062 0.000 1.196 259 H CB 1.232 30.946 29.762 -0.079 0.000 1.636 259 H HN 0.548 nan 8.280 nan 0.000 0.531 260 G N 1.588 110.438 108.800 0.082 0.000 2.418 260 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 260 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 260 G C 0.510 175.493 174.900 0.138 0.000 1.158 260 G CA 0.498 45.639 45.100 0.069 0.000 0.771 260 G HN 0.880 nan 8.290 nan 0.000 0.545 261 S N -0.096 115.723 115.700 0.199 0.000 2.558 261 S HA 0.172 4.642 4.470 -0.000 0.000 0.293 261 S C -0.221 174.595 174.600 0.360 0.000 1.292 261 S CA -0.728 57.610 58.200 0.229 0.000 1.063 261 S CB 0.494 63.782 63.200 0.147 0.000 0.831 261 S HN 0.324 nan 8.310 nan 0.000 0.499 262 F N 4.271 124.307 119.950 0.145 0.000 2.413 262 F HA 0.499 5.026 4.527 -0.000 0.000 0.359 262 F C 0.959 176.920 175.800 0.268 0.000 1.122 262 F CA -0.172 57.919 58.000 0.152 0.000 1.160 262 F CB -0.342 38.699 39.000 0.068 0.000 1.146 262 F HN 1.229 nan 8.300 nan 0.000 0.514 263 A N 4.255 126.926 122.820 -0.247 0.000 2.887 263 A HA -0.320 4.000 4.320 -0.000 0.000 0.257 263 A C 0.758 178.444 177.584 0.169 0.000 1.372 263 A CA 1.250 53.112 52.037 -0.293 0.000 0.879 263 A CB -2.754 15.369 19.000 -1.461 0.000 1.082 263 A HN 0.978 nan 8.150 nan 0.000 0.703 264 N N -0.147 118.658 118.700 0.174 0.000 2.234 264 N HA 0.382 5.122 4.740 -0.000 0.000 0.227 264 N C 0.551 176.004 175.510 -0.094 0.000 1.151 264 N CA 0.801 53.907 53.050 0.093 0.000 0.865 264 N CB -0.078 38.420 38.487 0.019 0.000 1.066 264 N HN 0.875 nan 8.380 nan 0.000 0.515 265 G N 0.180 108.898 108.800 -0.137 0.000 2.753 265 G HA2 0.552 4.512 3.960 -0.000 0.000 0.285 265 G HA3 0.552 4.512 3.960 -0.000 0.000 0.285 265 G C -0.332 174.521 174.900 -0.079 0.000 1.344 265 G CA -0.980 43.981 45.100 -0.231 0.000 1.050 265 G HN 0.182 nan 8.290 nan 0.000 0.532 266 I N 2.128 122.656 120.570 -0.069 0.000 2.593 266 I HA 0.020 4.190 4.170 -0.000 0.000 0.304 266 I C -0.411 175.811 176.117 0.176 0.000 1.176 266 I CA -0.069 61.232 61.300 0.000 0.000 1.533 266 I CB -0.798 37.196 38.000 -0.010 0.000 1.492 266 I HN 0.080 nan 8.210 nan 0.000 0.704 267 N N 5.686 124.458 118.700 0.121 0.000 2.362 267 N HA 0.335 5.075 4.740 -0.000 0.000 0.298 267 N C -1.297 174.385 175.510 0.286 0.000 1.048 267 N CA -0.488 52.705 53.050 0.238 0.000 0.858 267 N CB 2.326 40.946 38.487 0.222 0.000 1.218 267 N HN 0.505 nan 8.380 nan 0.000 0.488 268 W N 3.993 125.400 121.300 0.179 0.000 2.543 268 W HA 0.222 4.882 4.660 -0.000 0.000 0.318 268 W C 0.750 177.274 176.519 0.008 0.000 1.002 268 W CA -0.574 56.834 57.345 0.105 0.000 1.302 268 W CB 1.122 30.672 29.460 0.150 0.000 1.299 268 W HN 0.615 nan 8.180 nan 0.000 0.424 269 K N 1.908 122.141 120.400 -0.279 0.000 2.097 269 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 269 K C 1.660 178.105 176.600 -0.259 0.000 1.049 269 K CA 2.090 58.099 56.287 -0.462 0.000 0.933 269 K CB -0.011 31.964 32.500 -0.874 0.000 0.717 269 K HN 0.422 nan 8.250 nan 0.000 0.442 270 S N -0.971 114.611 115.700 -0.196 0.000 2.522 270 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 270 S C 1.665 176.351 174.600 0.145 0.000 0.986 270 S CA 0.397 58.570 58.200 -0.045 0.000 0.929 270 S CB 0.177 63.336 63.200 -0.069 0.000 0.769 270 S HN 0.397 nan 8.310 nan 0.000 0.529 271 G N 2.132 111.144 108.800 0.354 0.000 2.558 271 G HA2 0.164 4.124 3.960 -0.000 0.000 0.218 271 G HA3 0.164 4.124 3.960 -0.000 0.000 0.218 271 G C 1.074 176.059 174.900 0.143 0.000 1.567 271 G CA -0.135 45.178 45.100 0.354 0.000 0.950 271 G HN 0.368 nan 8.290 nan 0.000 0.517 272 K N 0.875 121.343 120.400 0.114 0.000 2.358 272 K HA 0.331 4.651 4.320 -0.000 0.000 0.200 272 K C 0.926 177.506 176.600 -0.033 0.000 1.030 272 K CA 0.542 56.768 56.287 -0.101 0.000 1.097 272 K CB 0.941 33.195 32.500 -0.409 0.000 0.862 272 K HN 0.733 nan 8.250 nan 0.000 0.534 273 G N 1.021 109.810 108.800 -0.017 0.000 2.685 273 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.387 273 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.387 273 G C -0.156 174.714 174.900 -0.051 0.000 1.324 273 G CA -0.629 44.412 45.100 -0.099 0.000 0.878 273 G HN 0.087 nan 8.290 nan 0.000 0.527 274 Y N 1.016 121.324 120.300 0.013 0.000 2.578 274 Y HA 0.180 4.730 4.550 0.000 0.000 0.297 274 Y C 2.266 178.125 175.900 -0.068 0.000 1.176 274 Y CA 0.946 59.028 58.100 -0.030 0.000 1.315 274 Y CB 0.260 38.689 38.460 -0.051 0.000 1.031 274 Y HN 0.429 nan 8.280 nan 0.000 0.524 275 N N -1.656 117.031 118.700 -0.022 0.000 2.184 275 N HA -0.003 4.737 4.740 -0.000 0.000 0.234 275 N C -1.248 173.948 175.510 -0.523 0.000 1.282 275 N CA 0.095 52.879 53.050 -0.442 0.000 0.877 275 N CB 0.689 39.066 38.487 -0.183 0.000 1.184 275 N HN 0.168 nan 8.380 nan 0.000 0.510 276 Y N 1.156 121.290 120.300 -0.277 0.000 2.361 276 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 276 Y C -0.622 175.270 175.900 -0.013 0.000 0.965 276 Y CA -0.906 57.099 58.100 -0.159 0.000 1.091 276 Y CB 1.558 39.889 38.460 -0.215 0.000 1.182 276 Y HN -0.185 nan 8.280 nan 0.000 0.450 277 S N 6.227 121.740 115.700 -0.311 0.000 2.498 277 S HA 0.438 4.908 4.470 -0.000 0.000 0.324 277 S C -1.051 173.436 174.600 -0.190 0.000 1.071 277 S CA -0.406 57.708 58.200 -0.144 0.000 1.113 277 S CB -0.071 63.020 63.200 -0.181 0.000 0.976 277 S HN 0.580 nan 8.310 nan 0.000 0.462 278 Y N 3.268 123.571 120.300 0.005 0.000 2.607 278 Y HA 0.099 4.649 4.550 -0.000 0.000 0.348 278 Y C 1.819 177.549 175.900 -0.283 0.000 1.261 278 Y CA 0.406 58.500 58.100 -0.010 0.000 1.480 278 Y CB 0.570 39.001 38.460 -0.049 0.000 1.358 278 Y HN 0.732 nan 8.280 nan 0.000 0.630 279 K N 0.177 120.338 120.400 -0.398 0.000 2.098 279 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 279 K C -0.514 175.975 176.600 -0.186 0.000 1.051 279 K CA 0.813 56.633 56.287 -0.778 0.000 0.957 279 K CB 0.209 31.902 32.500 -1.346 0.000 0.738 279 K HN 0.411 nan 8.250 nan 0.000 0.447 280 V N 0.401 120.213 119.914 -0.170 0.000 2.823 280 V HA 0.352 4.472 4.120 -0.000 0.000 0.312 280 V C -1.084 174.908 176.094 -0.170 0.000 1.072 280 V CA -0.885 61.338 62.300 -0.130 0.000 0.937 280 V CB 1.704 33.417 31.823 -0.183 0.000 1.013 280 V HN 0.224 nan 8.190 nan 0.000 0.430 281 S N 3.312 118.910 115.700 -0.169 0.000 2.614 281 S HA 0.646 5.116 4.470 -0.000 0.000 0.275 281 S C -1.301 173.160 174.600 -0.232 0.000 1.161 281 S CA -0.583 57.477 58.200 -0.232 0.000 0.969 281 S CB 1.490 64.577 63.200 -0.188 0.000 1.059 281 S HN 0.800 nan 8.310 nan 0.000 0.482 282 E N 3.508 123.546 120.200 -0.271 0.000 2.292 282 E HA 0.469 4.819 4.350 -0.000 0.000 0.272 282 E C -1.143 175.236 176.600 -0.368 0.000 0.881 282 E CA -0.633 55.582 56.400 -0.309 0.000 0.754 282 E CB 2.248 31.782 29.700 -0.275 0.000 1.201 282 E HN 0.648 nan 8.360 nan 0.000 0.425 283 M N 3.404 122.696 119.600 -0.514 0.000 2.181 283 M HA 0.405 4.885 4.480 -0.000 0.000 0.323 283 M C -0.696 175.090 176.300 -0.856 0.000 1.004 283 M CA -0.707 54.176 55.300 -0.695 0.000 0.941 283 M CB 1.375 33.456 32.600 -0.863 0.000 1.579 283 M HN 0.292 nan 8.290 nan 0.000 0.427 284 K N 1.969 122.096 120.400 -0.456 0.000 2.435 284 K HA 0.865 5.185 4.320 -0.000 0.000 0.251 284 K C -1.003 175.735 176.600 0.230 0.000 0.954 284 K CA -1.007 55.205 56.287 -0.125 0.000 0.820 284 K CB 2.486 34.889 32.500 -0.161 0.000 1.292 284 K HN 0.533 nan 8.250 nan 0.000 0.436 285 V N -1.492 118.708 119.914 0.477 0.000 2.815 285 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 285 V C -0.681 175.662 176.094 0.415 0.000 1.064 285 V CA -0.971 61.636 62.300 0.512 0.000 0.952 285 V CB 1.679 33.730 31.823 0.380 0.000 1.020 285 V HN 0.989 nan 8.190 nan 0.000 0.439 286 R N 2.528 123.112 120.500 0.139 0.000 2.566 286 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 286 R C -3.181 173.013 176.300 -0.176 0.000 1.071 286 R CA -1.744 54.187 56.100 -0.282 0.000 0.915 286 R CB 2.805 32.425 30.300 -1.134 0.000 1.228 286 R HN 0.610 nan 8.270 nan 0.000 0.449 287 P HA -0.039 nan 4.420 nan 0.000 0.260 287 P C -0.652 176.584 177.300 -0.106 0.000 1.172 287 P CA 0.425 63.468 63.100 -0.094 0.000 0.760 287 P CB 0.755 32.396 31.700 -0.099 0.000 0.773 288 A N 0.000 122.795 122.820 -0.041 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 288 A CB 0.000 19.013 19.000 0.022 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486