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 1smy_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.602 176.600 0.003 0.000 0.988 74 K CA 0.000 56.288 56.287 0.002 0.000 0.838 74 K CB 0.000 32.501 32.500 0.002 0.000 1.064 75 I N 2.817 123.392 120.570 0.007 0.000 3.105 75 I HA -0.314 3.856 4.170 0.000 0.000 0.229 75 I C 1.533 177.657 176.117 0.011 0.000 0.995 75 I CA 0.662 61.968 61.300 0.011 0.000 2.431 75 I CB -0.589 37.420 38.000 0.016 0.000 0.883 75 I HN 0.638 nan 8.210 nan 0.000 0.373 76 S N 4.653 120.357 115.700 0.006 0.000 2.262 76 S HA -0.341 4.129 4.470 0.000 0.000 0.493 76 S C 1.897 176.499 174.600 0.004 0.000 0.960 76 S CA 2.224 60.422 58.200 -0.003 0.000 2.976 76 S CB -0.500 62.699 63.200 -0.002 0.000 2.102 76 S HN 0.896 nan 8.310 nan 0.000 0.481 77 T N 2.073 116.642 114.554 0.025 0.000 2.094 77 T HA -0.370 3.981 4.350 0.000 0.000 0.168 77 T C 1.976 176.701 174.700 0.043 0.000 1.703 77 T CA 3.355 65.492 62.100 0.062 0.000 0.917 77 T CB -1.905 67.028 68.868 0.110 0.000 0.769 77 T HN 0.790 nan 8.240 nan 0.000 0.444 78 S N 2.185 117.912 115.700 0.046 0.000 2.389 78 S HA -0.319 4.152 4.470 0.000 0.000 0.229 78 S C 1.815 176.424 174.600 0.015 0.000 1.048 78 S CA 2.178 60.402 58.200 0.040 0.000 1.117 78 S CB -1.062 62.159 63.200 0.034 0.000 1.020 78 S HN 0.689 nan 8.310 nan 0.000 0.430 79 D N 2.938 123.336 120.400 -0.004 0.000 2.127 79 D HA -0.097 4.543 4.640 0.000 0.000 0.190 79 D C -0.635 175.623 176.300 -0.071 0.000 1.000 79 D CA 2.017 56.002 54.000 -0.024 0.000 0.839 79 D CB -1.433 39.349 40.800 -0.031 0.000 0.955 79 D HN 0.339 nan 8.370 nan 0.000 0.446 80 P HA -0.052 nan 4.420 nan 0.000 0.219 80 P C 1.896 178.978 177.300 -0.363 0.000 1.150 80 P CA 0.629 63.558 63.100 -0.285 0.000 0.814 80 P CB 0.141 31.654 31.700 -0.313 0.000 0.787 81 V N 0.386 120.219 119.914 -0.135 0.000 2.255 81 V HA -0.291 3.829 4.120 0.000 0.000 0.247 81 V C 2.403 178.556 176.094 0.097 0.000 1.051 81 V CA 1.954 64.283 62.300 0.049 0.000 1.018 81 V CB -1.091 30.813 31.823 0.136 0.000 0.641 81 V HN 0.085 nan 8.190 nan 0.000 0.445 82 R N -0.275 120.262 120.500 0.061 0.000 2.083 82 R HA -0.255 4.085 4.340 0.000 0.000 0.237 82 R C 2.394 178.774 176.300 0.133 0.000 1.137 82 R CA 1.892 58.053 56.100 0.103 0.000 0.951 82 R CB -0.525 29.828 30.300 0.088 0.000 0.851 82 R HN 0.513 nan 8.270 nan 0.000 0.434 83 Q N 0.871 120.684 119.800 0.022 0.000 1.978 83 Q HA -0.242 4.098 4.340 0.000 0.000 0.211 83 Q C 1.962 178.022 176.000 0.100 0.000 1.013 83 Q CA 2.404 58.200 55.803 -0.012 0.000 0.869 83 Q CB -0.507 28.140 28.738 -0.152 0.000 0.953 83 Q HN 0.576 nan 8.270 nan 0.000 0.415 84 Y N -0.965 119.371 120.300 0.059 0.000 2.395 84 Y HA 0.179 4.729 4.550 0.000 0.000 0.293 84 Y C 1.970 177.919 175.900 0.082 0.000 1.123 84 Y CA 0.203 58.340 58.100 0.061 0.000 1.227 84 Y CB -0.985 37.497 38.460 0.036 0.000 1.012 84 Y HN 0.086 nan 8.280 nan 0.000 0.552 85 L N 0.008 121.479 121.223 0.413 0.000 2.265 85 L HA -0.204 4.137 4.340 0.000 0.000 0.215 85 L C 2.689 179.662 176.870 0.172 0.000 1.117 85 L CA 1.630 56.611 54.840 0.235 0.000 0.782 85 L CB -0.710 41.464 42.059 0.191 0.000 0.914 85 L HN 0.402 nan 8.230 nan 0.000 0.441 86 H N 0.619 119.755 119.070 0.110 0.000 2.307 86 H HA -0.138 4.418 4.556 0.000 0.000 0.303 86 H C 1.970 177.339 175.328 0.068 0.000 1.073 86 H CA 1.705 57.796 56.048 0.071 0.000 1.338 86 H CB 0.376 30.170 29.762 0.053 0.000 1.389 86 H HN 0.220 nan 8.280 nan 0.000 0.503 87 E N 0.204 120.574 120.200 0.283 0.000 2.204 87 E HA -0.039 4.311 4.350 0.000 0.000 0.194 87 E C 2.485 179.166 176.600 0.135 0.000 0.989 87 E CA 0.545 57.058 56.400 0.188 0.000 0.824 87 E CB -0.067 29.720 29.700 0.145 0.000 0.756 87 E HN 0.494 nan 8.360 nan 0.000 0.477 88 I N -0.370 120.276 120.570 0.126 0.000 2.233 88 I HA -0.126 4.045 4.170 0.000 0.000 0.243 88 I C 2.291 178.442 176.117 0.056 0.000 1.093 88 I CA 1.162 62.506 61.300 0.074 0.000 1.380 88 I CB -0.396 37.636 38.000 0.052 0.000 1.067 88 I HN 0.172 nan 8.210 nan 0.000 0.413 89 G N -0.296 108.538 108.800 0.056 0.000 2.470 89 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 89 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 89 G C 1.587 176.497 174.900 0.017 0.000 1.121 89 G CA 0.453 45.562 45.100 0.016 0.000 0.766 89 G HN 0.418 nan 8.290 nan 0.000 0.553 90 Q N -1.201 118.632 119.800 0.055 0.000 2.373 90 Q HA 0.203 4.543 4.340 0.000 0.000 0.210 90 Q C -0.009 176.017 176.000 0.044 0.000 0.913 90 Q CA 0.282 56.120 55.803 0.058 0.000 0.911 90 Q CB 1.152 29.954 28.738 0.108 0.000 1.040 90 Q HN 0.306 nan 8.270 nan 0.000 0.521 91 V N 2.189 122.131 119.914 0.047 0.000 2.546 91 V HA 0.277 4.397 4.120 0.000 0.000 0.260 91 V C -2.594 173.515 176.094 0.025 0.000 0.933 91 V CA -1.318 61.001 62.300 0.030 0.000 0.994 91 V CB 0.653 32.500 31.823 0.039 0.000 1.160 91 V HN 0.040 nan 8.190 nan 0.000 0.523 92 P HA 0.398 nan 4.420 nan 0.000 0.276 92 P C -0.373 176.931 177.300 0.006 0.000 1.252 92 P CA -0.406 62.703 63.100 0.015 0.000 0.802 92 P CB 1.114 32.823 31.700 0.014 0.000 1.035 93 L N 1.566 122.793 121.223 0.006 0.000 2.276 93 L HA 0.227 4.568 4.340 0.000 0.000 0.286 93 L C 0.335 177.204 176.870 -0.001 0.000 1.061 93 L CA -1.038 53.799 54.840 -0.005 0.000 0.807 93 L CB 0.532 42.585 42.059 -0.011 0.000 1.177 93 L HN 0.244 nan 8.230 nan 0.000 0.429 94 L N 3.906 125.124 121.223 -0.008 0.000 2.584 94 L HA -0.043 4.297 4.340 0.000 0.000 0.272 94 L C 1.554 178.428 176.870 0.005 0.000 1.195 94 L CA 0.880 55.719 54.840 -0.002 0.000 0.920 94 L CB 0.787 42.841 42.059 -0.008 0.000 1.173 94 L HN 0.802 nan 8.230 nan 0.000 0.489 95 T N 5.393 119.956 114.554 0.016 0.000 2.731 95 T HA -0.292 4.058 4.350 0.000 0.000 0.259 95 T C 1.585 176.303 174.700 0.030 0.000 1.054 95 T CA 2.321 64.437 62.100 0.027 0.000 1.158 95 T CB -0.064 68.822 68.868 0.030 0.000 0.847 95 T HN 0.622 nan 8.240 nan 0.000 0.470 96 L N -1.148 120.090 121.223 0.024 0.000 3.087 96 L HA 0.222 4.562 4.340 0.000 0.000 0.169 96 L C 2.527 179.406 176.870 0.015 0.000 1.276 96 L CA -0.251 54.607 54.840 0.029 0.000 0.865 96 L CB -0.549 41.531 42.059 0.035 0.000 1.368 96 L HN -0.114 nan 8.230 nan 0.000 0.548 97 E N 1.389 121.594 120.200 0.009 0.000 2.160 97 E HA -0.344 4.006 4.350 0.000 0.000 0.237 97 E C 1.828 178.415 176.600 -0.021 0.000 1.069 97 E CA 2.349 58.747 56.400 -0.003 0.000 0.950 97 E CB -0.428 29.267 29.700 -0.008 0.000 0.832 97 E HN 0.454 nan 8.360 nan 0.000 0.496 98 E N 0.323 120.506 120.200 -0.029 0.000 2.085 98 E HA -0.182 4.168 4.350 0.000 0.000 0.194 98 E C 2.214 178.776 176.600 -0.063 0.000 0.994 98 E CA 1.061 57.432 56.400 -0.048 0.000 0.801 98 E CB -0.096 29.578 29.700 -0.044 0.000 0.743 98 E HN 0.359 nan 8.360 nan 0.000 0.453 99 E N 0.317 120.486 120.200 -0.053 0.000 2.028 99 E HA -0.155 4.195 4.350 0.000 0.000 0.191 99 E C 2.318 178.864 176.600 -0.091 0.000 0.988 99 E CA 1.259 57.607 56.400 -0.086 0.000 0.799 99 E CB -0.016 29.651 29.700 -0.054 0.000 0.755 99 E HN 0.086 nan 8.360 nan 0.000 0.447 100 V N 1.772 121.669 119.914 -0.028 0.000 2.332 100 V HA -0.277 3.843 4.120 0.000 0.000 0.248 100 V C 2.161 178.189 176.094 -0.110 0.000 1.055 100 V CA 1.814 64.115 62.300 0.001 0.000 1.038 100 V CB -0.603 31.265 31.823 0.075 0.000 0.651 100 V HN 0.243 nan 8.190 nan 0.000 0.450 101 E N 0.198 120.343 120.200 -0.091 0.000 2.026 101 E HA -0.257 4.093 4.350 0.000 0.000 0.206 101 E C 2.223 178.727 176.600 -0.161 0.000 1.028 101 E CA 2.047 58.380 56.400 -0.112 0.000 0.845 101 E CB -0.351 29.300 29.700 -0.082 0.000 0.772 101 E HN 0.505 nan 8.360 nan 0.000 0.462 102 L N 0.583 121.721 121.223 -0.142 0.000 2.021 102 L HA -0.290 4.050 4.340 0.000 0.000 0.215 102 L C 2.676 179.423 176.870 -0.206 0.000 1.074 102 L CA 1.303 56.058 54.840 -0.143 0.000 0.760 102 L CB -0.809 41.175 42.059 -0.125 0.000 0.889 102 L HN 0.197 nan 8.230 nan 0.000 0.433 103 A N 0.346 123.014 122.820 -0.255 0.000 1.869 103 A HA -0.325 3.995 4.320 0.000 0.000 0.218 103 A C 2.464 179.739 177.584 -0.516 0.000 1.203 103 A CA 2.433 54.288 52.037 -0.303 0.000 0.638 103 A CB -0.846 18.033 19.000 -0.202 0.000 0.831 103 A HN 0.418 nan 8.150 nan 0.000 0.450 104 R N -0.117 119.896 120.500 -0.812 0.000 2.127 104 R HA -0.170 4.171 4.340 0.000 0.000 0.238 104 R C 1.937 178.017 176.300 -0.366 0.000 1.134 104 R CA 1.908 57.462 56.100 -0.911 0.000 0.975 104 R CB -0.205 29.712 30.300 -0.639 0.000 0.865 104 R HN 0.611 nan 8.270 nan 0.000 0.447 105 K N -0.566 119.683 120.400 -0.251 0.000 2.228 105 K HA -0.001 4.319 4.320 0.000 0.000 0.202 105 K C 1.923 178.460 176.600 -0.105 0.000 1.051 105 K CA 0.864 57.070 56.287 -0.135 0.000 0.960 105 K CB 0.279 32.719 32.500 -0.099 0.000 0.743 105 K HN 0.011 nan 8.250 nan 0.000 0.458 106 V N 1.625 121.460 119.914 -0.132 0.000 2.283 106 V HA -0.231 3.889 4.120 0.000 0.000 0.243 106 V C 2.337 178.399 176.094 -0.052 0.000 1.039 106 V CA 1.931 64.179 62.300 -0.087 0.000 1.016 106 V CB -0.347 31.417 31.823 -0.099 0.000 0.650 106 V HN 0.362 nan 8.190 nan 0.000 0.449 107 E N 0.350 120.511 120.200 -0.065 0.000 2.051 107 E HA -0.299 4.051 4.350 0.000 0.000 0.192 107 E C 2.139 178.753 176.600 0.024 0.000 0.991 107 E CA 1.664 58.065 56.400 0.003 0.000 0.799 107 E CB -0.140 29.595 29.700 0.059 0.000 0.748 107 E HN 0.552 nan 8.360 nan 0.000 0.449 108 E N -0.324 119.879 120.200 0.005 0.000 2.204 108 E HA -0.090 4.260 4.350 0.000 0.000 0.195 108 E C 1.779 178.410 176.600 0.051 0.000 0.990 108 E CA 1.312 57.732 56.400 0.034 0.000 0.821 108 E CB -0.598 29.102 29.700 0.001 0.000 0.750 108 E HN 0.396 nan 8.360 nan 0.000 0.477 109 G N 0.581 109.395 108.800 0.023 0.000 2.418 109 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 109 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 109 G C 1.614 176.544 174.900 0.051 0.000 1.158 109 G CA 0.962 46.083 45.100 0.035 0.000 0.771 109 G HN 0.347 nan 8.290 nan 0.000 0.545 110 M N 0.308 119.932 119.600 0.040 0.000 2.059 110 M HA -0.051 4.429 4.480 0.000 0.000 0.259 110 M C 2.529 178.863 176.300 0.058 0.000 1.072 110 M CA 2.009 57.333 55.300 0.041 0.000 1.117 110 M CB -0.257 32.364 32.600 0.035 0.000 1.320 110 M HN 0.292 nan 8.290 nan 0.000 0.408 111 E N 0.385 120.631 120.200 0.077 0.000 2.147 111 E HA -0.238 4.112 4.350 0.000 0.000 0.199 111 E C 1.905 178.589 176.600 0.140 0.000 1.005 111 E CA 1.409 57.870 56.400 0.101 0.000 0.810 111 E CB -0.306 29.470 29.700 0.127 0.000 0.736 111 E HN 0.674 nan 8.360 nan 0.000 0.460 112 A N 1.339 124.279 122.820 0.200 0.000 1.832 112 A HA -0.170 4.150 4.320 0.000 0.000 0.214 112 A C 2.214 179.865 177.584 0.111 0.000 1.200 112 A CA 1.170 53.396 52.037 0.315 0.000 0.610 112 A CB -0.739 18.438 19.000 0.296 0.000 0.842 112 A HN 0.134 nan 8.150 nan 0.000 0.444 113 I N -0.058 120.556 120.570 0.073 0.000 2.185 113 I HA -0.389 3.781 4.170 0.000 0.000 0.246 113 I C 2.526 178.636 176.117 -0.012 0.000 1.088 113 I CA 1.978 63.292 61.300 0.024 0.000 1.347 113 I CB -0.394 37.619 38.000 0.021 0.000 1.041 113 I HN 0.371 nan 8.210 nan 0.000 0.415 114 K N 0.979 121.374 120.400 -0.009 0.000 1.969 114 K HA -0.216 4.104 4.320 0.000 0.000 0.216 114 K C 2.079 178.629 176.600 -0.084 0.000 1.048 114 K CA 1.610 57.878 56.287 -0.032 0.000 0.948 114 K CB -0.337 32.156 32.500 -0.012 0.000 0.726 114 K HN 0.279 nan 8.250 nan 0.000 0.442 115 K N 0.981 121.303 120.400 -0.131 0.000 2.160 115 K HA -0.158 4.162 4.320 0.000 0.000 0.206 115 K C 2.208 178.635 176.600 -0.288 0.000 1.047 115 K CA 1.201 57.330 56.287 -0.264 0.000 0.930 115 K CB -0.273 31.932 32.500 -0.491 0.000 0.720 115 K HN 0.147 nan 8.250 nan 0.000 0.450 116 L N 0.252 121.354 121.223 -0.202 0.000 2.005 116 L HA -0.184 4.157 4.340 0.000 0.000 0.207 116 L C 2.712 179.508 176.870 -0.123 0.000 1.072 116 L CA 1.214 55.965 54.840 -0.148 0.000 0.744 116 L CB -0.691 41.335 42.059 -0.055 0.000 0.895 116 L HN 0.202 nan 8.230 nan 0.000 0.433 117 S N -0.357 115.290 115.700 -0.088 0.000 2.387 117 S HA -0.299 4.172 4.470 0.000 0.000 0.230 117 S C 1.936 176.485 174.600 -0.085 0.000 1.035 117 S CA 1.991 60.150 58.200 -0.069 0.000 1.014 117 S CB -0.224 62.947 63.200 -0.048 0.000 0.836 117 S HN 0.471 nan 8.310 nan 0.000 0.466 118 E N -0.054 120.077 120.200 -0.114 0.000 2.072 118 E HA -0.091 4.259 4.350 0.000 0.000 0.191 118 E C 1.869 178.382 176.600 -0.146 0.000 0.985 118 E CA 1.483 57.810 56.400 -0.121 0.000 0.801 118 E CB -0.178 29.438 29.700 -0.139 0.000 0.750 118 E HN 0.720 nan 8.360 nan 0.000 0.452 119 I N 0.220 120.664 120.570 -0.210 0.000 2.876 119 I HA -0.100 4.070 4.170 0.000 0.000 0.264 119 I C 1.626 177.653 176.117 -0.151 0.000 1.204 119 I CA 0.892 62.043 61.300 -0.248 0.000 1.485 119 I CB 0.263 37.988 38.000 -0.458 0.000 1.103 119 I HN 0.040 nan 8.210 nan 0.000 0.446 120 T N -0.530 113.955 114.554 -0.115 0.000 3.023 120 T HA 0.244 4.594 4.350 0.000 0.000 0.253 120 T C 1.557 176.224 174.700 -0.055 0.000 1.038 120 T CA 0.462 62.519 62.100 -0.072 0.000 0.962 120 T CB 0.613 69.446 68.868 -0.058 0.000 1.018 120 T HN 0.452 nan 8.240 nan 0.000 0.521 121 G N 1.632 110.396 108.800 -0.060 0.000 2.187 121 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 121 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 121 G C -0.108 174.772 174.900 -0.035 0.000 1.000 121 G CA -0.015 45.059 45.100 -0.044 0.000 0.718 121 G HN 0.441 nan 8.290 nan 0.000 0.519 122 L N 1.186 122.387 121.223 -0.038 0.000 2.357 122 L HA 0.440 4.780 4.340 0.000 0.000 0.273 122 L C 0.391 177.246 176.870 -0.026 0.000 1.080 122 L CA -0.755 54.068 54.840 -0.028 0.000 0.803 122 L CB 0.987 43.030 42.059 -0.027 0.000 1.174 122 L HN 0.093 nan 8.230 nan 0.000 0.443 123 D N 4.592 124.981 120.400 -0.019 0.000 2.458 123 D HA 0.024 4.665 4.640 0.000 0.000 0.243 123 D C -1.641 174.652 176.300 -0.013 0.000 1.146 123 D CA -0.882 53.109 54.000 -0.014 0.000 0.877 123 D CB 1.010 41.804 40.800 -0.010 0.000 1.176 123 D HN 0.331 nan 8.370 nan 0.000 0.461 124 P HA -0.160 nan 4.420 nan 0.000 0.219 124 P C 1.034 178.333 177.300 -0.003 0.000 1.146 124 P CA 1.031 64.127 63.100 -0.008 0.000 0.808 124 P CB 0.232 31.930 31.700 -0.005 0.000 0.779 125 D N -0.840 119.559 120.400 -0.002 0.000 2.183 125 D HA -0.130 4.510 4.640 0.000 0.000 0.203 125 D C 1.900 178.198 176.300 -0.003 0.000 0.969 125 D CA 0.818 54.818 54.000 0.000 0.000 0.842 125 D CB -0.755 40.046 40.800 0.001 0.000 0.957 125 D HN 0.170 nan 8.370 nan 0.000 0.484 126 L N 0.787 122.006 121.223 -0.005 0.000 2.095 126 L HA -0.053 4.288 4.340 0.000 0.000 0.204 126 L C 2.308 179.174 176.870 -0.008 0.000 1.080 126 L CA 0.885 55.721 54.840 -0.007 0.000 0.759 126 L CB -0.250 41.803 42.059 -0.009 0.000 0.914 126 L HN -0.119 nan 8.230 nan 0.000 0.439 127 I N -0.152 120.412 120.570 -0.009 0.000 2.163 127 I HA -0.296 3.874 4.170 0.000 0.000 0.243 127 I C 2.670 178.784 176.117 -0.005 0.000 1.085 127 I CA 1.505 62.800 61.300 -0.009 0.000 1.347 127 I CB -1.260 36.734 38.000 -0.010 0.000 1.044 127 I HN 0.410 nan 8.210 nan 0.000 0.408 128 R N 0.860 121.358 120.500 -0.003 0.000 2.096 128 R HA -0.155 4.185 4.340 0.000 0.000 0.235 128 R C 2.140 178.438 176.300 -0.004 0.000 1.127 128 R CA 1.255 57.354 56.100 -0.001 0.000 0.968 128 R CB 0.113 30.413 30.300 0.001 0.000 0.861 128 R HN 0.325 nan 8.270 nan 0.000 0.440 129 E N -0.064 120.133 120.200 -0.004 0.000 2.112 129 E HA -0.096 4.254 4.350 0.000 0.000 0.190 129 E C 2.094 178.691 176.600 -0.006 0.000 0.979 129 E CA 1.044 57.441 56.400 -0.005 0.000 0.814 129 E CB -0.021 29.677 29.700 -0.004 0.000 0.762 129 E HN 0.209 nan 8.360 nan 0.000 0.460 130 V N 1.173 121.083 119.914 -0.007 0.000 2.307 130 V HA -0.184 3.936 4.120 0.000 0.000 0.245 130 V C 2.578 178.666 176.094 -0.010 0.000 1.045 130 V CA 1.169 63.464 62.300 -0.008 0.000 1.024 130 V CB -0.580 31.238 31.823 -0.009 0.000 0.651 130 V HN 0.046 nan 8.190 nan 0.000 0.449 131 V N -0.256 119.651 119.914 -0.011 0.000 2.407 131 V HA -0.212 3.908 4.120 0.000 0.000 0.248 131 V C 2.792 178.879 176.094 -0.013 0.000 1.055 131 V CA 1.768 64.060 62.300 -0.013 0.000 1.049 131 V CB -0.692 31.126 31.823 -0.009 0.000 0.662 131 V HN 0.440 nan 8.190 nan 0.000 0.455 132 R N -0.066 120.427 120.500 -0.012 0.000 2.083 132 R HA -0.152 4.189 4.340 0.000 0.000 0.237 132 R C 2.366 178.658 176.300 -0.013 0.000 1.137 132 R CA 1.691 57.782 56.100 -0.014 0.000 0.951 132 R CB -1.121 29.172 30.300 -0.012 0.000 0.851 132 R HN 0.548 nan 8.270 nan 0.000 0.434 133 A N 1.982 124.797 122.820 -0.009 0.000 1.842 133 A HA -0.208 4.113 4.320 0.000 0.000 0.217 133 A C 2.018 179.597 177.584 -0.009 0.000 1.206 133 A CA 1.721 53.754 52.037 -0.007 0.000 0.630 133 A CB -0.484 18.514 19.000 -0.003 0.000 0.839 133 A HN 0.147 nan 8.150 nan 0.000 0.447 134 K N -0.655 119.739 120.400 -0.010 0.000 2.293 134 K HA -0.145 4.175 4.320 0.000 0.000 0.204 134 K C 1.705 178.299 176.600 -0.011 0.000 1.045 134 K CA 1.212 57.493 56.287 -0.010 0.000 0.933 134 K CB -0.398 32.094 32.500 -0.015 0.000 0.736 134 K HN 0.555 nan 8.250 nan 0.000 0.463 135 I N -0.065 120.497 120.570 -0.014 0.000 2.729 135 I HA -0.111 4.059 4.170 0.000 0.000 0.256 135 I C 2.205 178.309 176.117 -0.022 0.000 1.115 135 I CA 0.566 61.857 61.300 -0.016 0.000 1.446 135 I CB -1.018 36.970 38.000 -0.020 0.000 1.176 135 I HN 0.021 nan 8.210 nan 0.000 0.446 136 L N -0.096 121.113 121.223 -0.024 0.000 2.127 136 L HA 0.524 4.864 4.340 0.000 0.000 0.203 136 L C 0.911 177.770 176.870 -0.019 0.000 1.080 136 L CA 1.122 55.946 54.840 -0.027 0.000 0.768 136 L CB -0.850 41.193 42.059 -0.028 0.000 0.924 136 L HN 0.119 nan 8.230 nan 0.000 0.444 137 G N -0.919 107.874 108.800 -0.012 0.000 2.623 137 G HA2 0.507 4.467 3.960 0.000 0.000 0.290 137 G HA3 0.507 4.467 3.960 0.000 0.000 0.290 137 G C -1.153 173.745 174.900 -0.004 0.000 1.437 137 G CA -0.039 45.056 45.100 -0.008 0.000 0.798 137 G HN 0.430 nan 8.290 nan 0.000 0.488 138 S N -0.470 115.228 115.700 -0.003 0.000 2.552 138 S HA 0.604 5.074 4.470 0.000 0.000 0.271 138 S C 2.123 176.727 174.600 0.008 0.000 1.168 138 S CA 0.681 58.881 58.200 -0.000 0.000 1.026 138 S CB 0.841 64.038 63.200 -0.005 0.000 1.120 138 S HN 1.914 nan 8.310 nan 0.000 0.514 139 A N 1.037 123.863 122.820 0.010 0.000 2.084 139 A HA -0.190 4.131 4.320 0.000 0.000 0.221 139 A C 2.305 179.913 177.584 0.040 0.000 1.161 139 A CA 1.900 53.953 52.037 0.027 0.000 0.653 139 A CB -1.179 17.832 19.000 0.018 0.000 0.802 139 A HN 0.895 nan 8.150 nan 0.000 0.457 140 R N -0.991 119.515 120.500 0.010 0.000 2.081 140 R HA -0.053 4.287 4.340 0.000 0.000 0.235 140 R C 1.760 178.083 176.300 0.039 0.000 1.131 140 R CA 1.625 57.728 56.100 0.005 0.000 0.960 140 R CB -1.046 29.246 30.300 -0.013 0.000 0.856 140 R HN 0.274 nan 8.270 nan 0.000 0.436 141 V N 0.743 120.674 119.914 0.029 0.000 2.871 141 V HA -0.007 4.114 4.120 0.000 0.000 0.256 141 V C 2.230 178.346 176.094 0.037 0.000 1.082 141 V CA 1.105 63.422 62.300 0.027 0.000 1.105 141 V CB -0.217 31.612 31.823 0.011 0.000 0.713 141 V HN 0.309 nan 8.190 nan 0.000 0.473 142 R N -0.698 119.832 120.500 0.049 0.000 2.075 142 R HA -0.032 4.308 4.340 0.000 0.000 0.220 142 R C 2.264 178.601 176.300 0.060 0.000 1.118 142 R CA 1.552 57.678 56.100 0.043 0.000 0.986 142 R CB -1.030 29.292 30.300 0.035 0.000 0.884 142 R HN 0.723 nan 8.270 nan 0.000 0.439 143 H N 0.984 120.051 119.070 -0.006 0.000 2.253 143 H HA -0.068 4.488 4.556 0.000 0.000 0.296 143 H C 2.099 177.424 175.328 -0.005 0.000 1.067 143 H CA 2.383 58.428 56.048 -0.005 0.000 1.245 143 H CB -0.298 29.461 29.762 -0.005 0.000 1.364 143 H HN 0.084 nan 8.280 nan 0.000 0.494 144 I N 0.855 121.613 120.570 0.312 0.000 2.179 144 I HA -0.181 3.989 4.170 0.000 0.000 0.242 144 I C -0.379 175.772 176.117 0.057 0.000 1.088 144 I CA 0.740 62.158 61.300 0.197 0.000 1.357 144 I CB -1.342 36.744 38.000 0.144 0.000 1.051 144 I HN 0.336 nan 8.210 nan 0.000 0.409 145 P HA -0.077 nan 4.420 nan 0.000 0.201 145 P C 0.554 177.850 177.300 -0.007 0.000 0.995 145 P CA 0.897 64.004 63.100 0.013 0.000 0.866 145 P CB -0.368 31.340 31.700 0.013 0.000 0.652 146 G N 0.514 109.306 108.800 -0.013 0.000 2.360 146 G HA2 0.324 4.284 3.960 0.000 0.000 0.279 146 G HA3 0.324 4.284 3.960 0.000 0.000 0.279 146 G C -0.050 174.817 174.900 -0.055 0.000 1.189 146 G CA -0.396 44.688 45.100 -0.026 0.000 0.941 146 G HN 0.129 nan 8.290 nan 0.000 0.445 147 L N 1.159 122.337 121.223 -0.075 0.000 2.557 147 L HA -0.093 4.248 4.340 0.000 0.000 0.308 147 L C 1.638 178.426 176.870 -0.137 0.000 1.283 147 L CA 0.367 55.128 54.840 -0.131 0.000 0.847 147 L CB 0.327 42.327 42.059 -0.099 0.000 1.088 147 L HN 0.767 nan 8.230 nan 0.000 0.537 148 K N 0.870 121.143 120.400 -0.212 0.000 3.443 148 K HA -0.107 4.213 4.320 0.000 0.000 0.290 148 K C 0.895 177.451 176.600 -0.073 0.000 0.785 148 K CA 0.359 56.556 56.287 -0.151 0.000 1.004 148 K CB -0.051 32.341 32.500 -0.181 0.000 1.084 148 K HN 0.430 nan 8.250 nan 0.000 0.366 149 E N 1.247 121.413 120.200 -0.056 0.000 2.150 149 E HA -0.097 4.254 4.350 0.000 0.000 0.193 149 E C 0.133 176.720 176.600 -0.023 0.000 0.985 149 E CA 1.225 57.605 56.400 -0.034 0.000 0.814 149 E CB 0.063 29.746 29.700 -0.028 0.000 0.752 149 E HN 0.662 nan 8.360 nan 0.000 0.466 150 T N -1.170 113.372 114.554 -0.020 0.000 2.767 150 T HA 0.467 4.817 4.350 0.000 0.000 0.284 150 T C 0.466 175.166 174.700 -0.001 0.000 0.973 150 T CA -0.701 61.394 62.100 -0.008 0.000 0.996 150 T CB 1.046 69.911 68.868 -0.005 0.000 0.927 150 T HN -0.055 nan 8.240 nan 0.000 0.456 151 L N 4.528 125.753 121.223 0.004 0.000 2.698 151 L HA 0.044 4.384 4.340 0.000 0.000 0.272 151 L C 1.327 178.210 176.870 0.022 0.000 1.154 151 L CA -0.400 54.449 54.840 0.013 0.000 0.964 151 L CB -0.072 41.993 42.059 0.010 0.000 1.272 151 L HN 0.758 nan 8.230 nan 0.000 0.483 152 D N 3.772 124.197 120.400 0.040 0.000 2.242 152 D HA -0.215 4.425 4.640 0.000 0.000 0.190 152 D C -0.897 175.421 176.300 0.030 0.000 1.012 152 D CA 1.942 55.973 54.000 0.051 0.000 0.875 152 D CB -0.998 39.855 40.800 0.088 0.000 0.922 152 D HN 0.477 nan 8.370 nan 0.000 0.448 153 P HA 0.073 nan 4.420 nan 0.000 0.187 153 P C 1.462 178.767 177.300 0.009 0.000 1.067 153 P CA 0.506 63.614 63.100 0.013 0.000 0.882 153 P CB 0.297 32.004 31.700 0.011 0.000 0.734 154 K N -0.118 120.287 120.400 0.008 0.000 2.090 154 K HA -0.189 4.131 4.320 0.000 0.000 0.218 154 K C 2.123 178.726 176.600 0.004 0.000 1.055 154 K CA 2.817 59.107 56.287 0.005 0.000 0.941 154 K CB -1.360 31.143 32.500 0.006 0.000 0.722 154 K HN 0.074 nan 8.250 nan 0.000 0.458 155 T N 0.134 114.690 114.554 0.005 0.000 2.502 155 T HA -0.180 4.170 4.350 0.000 0.000 0.258 155 T C 1.774 176.475 174.700 0.000 0.000 1.146 155 T CA 2.644 64.745 62.100 0.002 0.000 1.208 155 T CB -0.586 68.283 68.868 0.002 0.000 0.864 155 T HN 0.211 nan 8.240 nan 0.000 0.402 156 V N 1.066 120.981 119.914 0.002 0.000 2.439 156 V HA -0.256 3.864 4.120 0.000 0.000 0.253 156 V C 2.125 178.217 176.094 -0.003 0.000 1.074 156 V CA 2.055 64.354 62.300 -0.001 0.000 1.076 156 V CB -1.139 30.684 31.823 0.001 0.000 0.664 156 V HN 0.524 nan 8.190 nan 0.000 0.461 157 E N 0.520 120.719 120.200 -0.001 0.000 2.017 157 E HA -0.216 4.134 4.350 0.000 0.000 0.193 157 E C 2.330 178.928 176.600 -0.003 0.000 0.997 157 E CA 1.524 57.923 56.400 -0.002 0.000 0.804 157 E CB -0.315 29.385 29.700 0.000 0.000 0.757 157 E HN 0.712 nan 8.360 nan 0.000 0.448 158 E N 0.582 120.781 120.200 -0.002 0.000 2.114 158 E HA -0.240 4.110 4.350 0.000 0.000 0.199 158 E C 2.149 178.747 176.600 -0.004 0.000 1.008 158 E CA 1.136 57.535 56.400 -0.002 0.000 0.810 158 E CB -0.218 29.481 29.700 -0.001 0.000 0.739 158 E HN 0.293 nan 8.360 nan 0.000 0.456 159 I N 0.953 121.520 120.570 -0.005 0.000 2.179 159 I HA -0.260 3.910 4.170 0.000 0.000 0.242 159 I C 2.307 178.418 176.117 -0.010 0.000 1.088 159 I CA 1.155 62.450 61.300 -0.008 0.000 1.357 159 I CB -0.257 37.738 38.000 -0.008 0.000 1.051 159 I HN 0.035 nan 8.210 nan 0.000 0.409 160 D N 0.497 120.890 120.400 -0.011 0.000 2.218 160 D HA -0.183 4.457 4.640 0.000 0.000 0.204 160 D C 2.208 178.500 176.300 -0.014 0.000 0.976 160 D CA 1.238 55.228 54.000 -0.016 0.000 0.853 160 D CB 0.052 40.842 40.800 -0.017 0.000 0.939 160 D HN 0.373 nan 8.370 nan 0.000 0.481 161 Q N 0.039 119.834 119.800 -0.007 0.000 1.975 161 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 161 Q C 2.179 178.179 176.000 0.001 0.000 0.990 161 Q CA 1.366 57.168 55.803 -0.002 0.000 0.845 161 Q CB -0.062 28.676 28.738 0.000 0.000 0.913 161 Q HN 0.218 nan 8.270 nan 0.000 0.420 162 K N 0.507 120.907 120.400 0.001 0.000 2.286 162 K HA -0.147 4.173 4.320 0.000 0.000 0.203 162 K C 1.995 178.600 176.600 0.009 0.000 1.045 162 K CA 0.877 57.167 56.287 0.005 0.000 0.935 162 K CB -0.172 32.327 32.500 -0.001 0.000 0.737 162 K HN 0.204 nan 8.250 nan 0.000 0.460 163 L N 0.859 122.082 121.223 -0.000 0.000 2.093 163 L HA -0.191 4.149 4.340 0.000 0.000 0.208 163 L C 2.142 179.015 176.870 0.004 0.000 1.085 163 L CA 1.375 56.214 54.840 -0.003 0.000 0.755 163 L CB -0.360 41.683 42.059 -0.027 0.000 0.904 163 L HN 0.133 nan 8.230 nan 0.000 0.435 164 K N 0.189 120.589 120.400 0.001 0.000 2.057 164 K HA -0.117 4.203 4.320 0.000 0.000 0.206 164 K C 2.327 178.948 176.600 0.036 0.000 1.050 164 K CA 1.617 57.913 56.287 0.015 0.000 0.935 164 K CB -0.294 32.213 32.500 0.012 0.000 0.715 164 K HN 0.335 nan 8.250 nan 0.000 0.439 165 S N 1.516 117.235 115.700 0.031 0.000 2.440 165 S HA -0.112 4.358 4.470 0.000 0.000 0.238 165 S C 0.984 175.618 174.600 0.057 0.000 1.010 165 S CA 0.452 58.675 58.200 0.037 0.000 0.972 165 S CB -0.681 62.536 63.200 0.028 0.000 0.774 165 S HN 0.157 nan 8.310 nan 0.000 0.501 166 L N 2.944 124.211 121.223 0.074 0.000 2.615 166 L HA 0.190 4.531 4.340 0.000 0.000 0.271 166 L C -1.990 174.944 176.870 0.107 0.000 1.183 166 L CA -1.580 53.334 54.840 0.124 0.000 0.933 166 L CB -0.066 42.090 42.059 0.162 0.000 1.199 166 L HN 0.127 nan 8.230 nan 0.000 0.487 167 P HA -0.050 nan 4.420 nan 0.000 0.273 167 P C 0.548 177.862 177.300 0.023 0.000 1.252 167 P CA -0.347 62.774 63.100 0.035 0.000 0.809 167 P CB 0.451 32.154 31.700 0.006 0.000 1.017 168 K N 0.445 120.848 120.400 0.004 0.000 2.242 168 K HA -0.220 4.100 4.320 0.000 0.000 0.206 168 K C 1.470 178.061 176.600 -0.015 0.000 1.045 168 K CA 1.912 58.199 56.287 0.000 0.000 0.930 168 K CB -0.515 31.975 32.500 -0.017 0.000 0.726 168 K HN 0.482 nan 8.250 nan 0.000 0.462 169 E N -0.611 119.539 120.200 -0.084 0.000 2.011 169 E HA -0.069 4.282 4.350 0.000 0.000 0.191 169 E C 2.026 178.660 176.600 0.056 0.000 0.980 169 E CA 1.091 57.416 56.400 -0.125 0.000 0.814 169 E CB -0.469 28.997 29.700 -0.391 0.000 0.775 169 E HN 0.376 nan 8.360 nan 0.000 0.454 170 H N 0.284 119.493 119.070 0.231 0.000 2.502 170 H HA 0.115 4.671 4.556 0.000 0.000 0.283 170 H C 1.793 177.302 175.328 0.302 0.000 1.015 170 H CA 1.117 57.348 56.048 0.305 0.000 1.298 170 H CB 0.015 29.824 29.762 0.078 0.000 1.411 170 H HN -0.005 nan 8.280 nan 0.000 0.556 171 K N 1.943 122.507 120.400 0.274 0.000 2.063 171 K HA -0.156 4.164 4.320 0.000 0.000 0.208 171 K C 2.293 179.083 176.600 0.318 0.000 1.048 171 K CA 1.057 57.482 56.287 0.230 0.000 0.928 171 K CB -0.115 32.508 32.500 0.205 0.000 0.713 171 K HN 0.051 nan 8.250 nan 0.000 0.442 172 R N -0.460 120.196 120.500 0.260 0.000 2.134 172 R HA -0.240 4.100 4.340 0.000 0.000 0.248 172 R C 1.993 178.336 176.300 0.071 0.000 1.143 172 R CA 2.275 58.450 56.100 0.125 0.000 0.957 172 R CB -0.711 29.540 30.300 -0.082 0.000 0.867 172 R HN 0.377 nan 8.270 nan 0.000 0.441 173 Y N 0.827 121.200 120.300 0.122 0.000 2.181 173 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 173 Y C 2.455 178.390 175.900 0.057 0.000 1.146 173 Y CA 1.461 59.612 58.100 0.084 0.000 1.164 173 Y CB -0.485 38.023 38.460 0.079 0.000 0.982 173 Y HN 0.098 nan 8.280 nan 0.000 0.515 174 L N -0.299 121.035 121.223 0.185 0.000 1.997 174 L HA -0.342 3.998 4.340 0.000 0.000 0.216 174 L C 2.422 179.269 176.870 -0.039 0.000 1.074 174 L CA 1.956 56.804 54.840 0.014 0.000 0.763 174 L CB -0.575 41.414 42.059 -0.117 0.000 0.890 174 L HN 0.438 nan 8.230 nan 0.000 0.434 175 H N -0.470 118.621 119.070 0.034 0.000 2.457 175 H HA -0.149 4.407 4.556 0.000 0.000 0.297 175 H C 2.295 177.618 175.328 -0.007 0.000 1.092 175 H CA 1.751 57.802 56.048 0.006 0.000 1.309 175 H CB 0.032 29.787 29.762 -0.011 0.000 1.382 175 H HN 0.477 nan 8.280 nan 0.000 0.535 176 I N 0.490 121.120 120.570 0.100 0.000 2.277 176 I HA -0.158 4.012 4.170 0.000 0.000 0.243 176 I C 2.875 179.015 176.117 0.038 0.000 1.094 176 I CA 0.719 62.041 61.300 0.036 0.000 1.393 176 I CB -0.309 37.681 38.000 -0.016 0.000 1.078 176 I HN 0.122 nan 8.210 nan 0.000 0.417 177 A N 1.261 124.115 122.820 0.057 0.000 1.859 177 A HA -0.235 4.085 4.320 0.000 0.000 0.217 177 A C 2.407 180.003 177.584 0.018 0.000 1.198 177 A CA 1.627 53.689 52.037 0.042 0.000 0.629 177 A CB -0.575 18.452 19.000 0.046 0.000 0.830 177 A HN 0.242 nan 8.150 nan 0.000 0.446 178 R N -0.212 120.296 120.500 0.013 0.000 2.103 178 R HA -0.178 4.162 4.340 0.000 0.000 0.234 178 R C 2.008 178.314 176.300 0.010 0.000 1.132 178 R CA 1.911 58.014 56.100 0.005 0.000 0.925 178 R CB -1.201 29.099 30.300 0.000 0.000 0.842 178 R HN 0.775 nan 8.270 nan 0.000 0.430 179 E N -0.387 119.827 120.200 0.023 0.000 2.130 179 E HA -0.163 4.187 4.350 0.000 0.000 0.196 179 E C 2.044 178.649 176.600 0.009 0.000 0.998 179 E CA 1.242 57.655 56.400 0.022 0.000 0.806 179 E CB -0.325 29.389 29.700 0.024 0.000 0.738 179 E HN 0.549 nan 8.360 nan 0.000 0.459 180 G N 1.438 110.237 108.800 -0.001 0.000 2.433 180 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 180 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 180 G C 1.491 176.378 174.900 -0.022 0.000 1.186 180 G CA 0.570 45.659 45.100 -0.018 0.000 0.779 180 G HN 0.119 nan 8.290 nan 0.000 0.543 181 E N 1.115 121.304 120.200 -0.017 0.000 2.097 181 E HA -0.162 4.188 4.350 0.000 0.000 0.196 181 E C 2.859 179.432 176.600 -0.045 0.000 1.000 181 E CA 1.343 57.726 56.400 -0.029 0.000 0.804 181 E CB -0.494 29.192 29.700 -0.023 0.000 0.740 181 E HN 0.286 nan 8.360 nan 0.000 0.454 182 A N 1.168 123.969 122.820 -0.031 0.000 1.877 182 A HA -0.106 4.214 4.320 0.000 0.000 0.216 182 A C 2.487 180.059 177.584 -0.021 0.000 1.186 182 A CA 2.448 54.455 52.037 -0.051 0.000 0.620 182 A CB -0.850 18.160 19.000 0.017 0.000 0.822 182 A HN 0.355 nan 8.150 nan 0.000 0.443 183 A N -0.124 122.728 122.820 0.054 0.000 1.917 183 A HA -0.239 4.081 4.320 0.000 0.000 0.219 183 A C 2.158 179.743 177.584 0.002 0.000 1.182 183 A CA 2.350 54.435 52.037 0.080 0.000 0.633 183 A CB -0.535 18.462 19.000 -0.005 0.000 0.819 183 A HN 0.553 nan 8.150 nan 0.000 0.448 184 R N -0.269 120.198 120.500 -0.054 0.000 2.122 184 R HA -0.225 4.115 4.340 0.000 0.000 0.236 184 R C 2.402 178.645 176.300 -0.096 0.000 1.129 184 R CA 2.426 58.474 56.100 -0.086 0.000 0.925 184 R CB -0.651 29.605 30.300 -0.073 0.000 0.850 184 R HN 0.695 nan 8.270 nan 0.000 0.431 185 Q N -1.018 118.705 119.800 -0.127 0.000 2.029 185 Q HA -0.264 4.077 4.340 0.000 0.000 0.209 185 Q C 2.189 178.102 176.000 -0.145 0.000 0.999 185 Q CA 2.048 57.751 55.803 -0.167 0.000 0.857 185 Q CB -0.464 28.110 28.738 -0.273 0.000 0.926 185 Q HN 0.617 nan 8.270 nan 0.000 0.415 186 H N 0.187 119.227 119.070 -0.049 0.000 2.390 186 H HA -0.141 4.415 4.556 0.000 0.000 0.298 186 H C 2.190 177.478 175.328 -0.067 0.000 1.106 186 H CA 1.231 57.251 56.048 -0.047 0.000 1.297 186 H CB -0.372 29.360 29.762 -0.050 0.000 1.375 186 H HN 0.233 nan 8.280 nan 0.000 0.509 187 L N 0.371 121.596 121.223 0.004 0.000 2.046 187 L HA -0.158 4.182 4.340 0.000 0.000 0.208 187 L C 2.379 179.204 176.870 -0.075 0.000 1.077 187 L CA 0.913 55.693 54.840 -0.100 0.000 0.747 187 L CB -0.254 41.656 42.059 -0.248 0.000 0.896 187 L HN 0.115 nan 8.230 nan 0.000 0.432 188 I N -0.415 120.121 120.570 -0.057 0.000 2.127 188 I HA -0.343 3.827 4.170 0.000 0.000 0.241 188 I C 2.392 178.516 176.117 0.012 0.000 1.075 188 I CA 1.606 62.901 61.300 -0.008 0.000 1.334 188 I CB -0.500 37.491 38.000 -0.015 0.000 1.040 188 I HN 0.293 nan 8.210 nan 0.000 0.405 189 E N 1.055 121.264 120.200 0.014 0.000 2.049 189 E HA -0.260 4.090 4.350 0.000 0.000 0.198 189 E C 2.316 178.933 176.600 0.028 0.000 1.007 189 E CA 1.496 57.918 56.400 0.037 0.000 0.809 189 E CB -0.307 29.427 29.700 0.056 0.000 0.749 189 E HN 0.544 nan 8.360 nan 0.000 0.450 190 A N 1.333 124.172 122.820 0.031 0.000 2.125 190 A HA -0.129 4.191 4.320 0.000 0.000 0.219 190 A C 1.233 178.822 177.584 0.009 0.000 1.156 190 A CA 1.009 53.059 52.037 0.023 0.000 0.671 190 A CB -0.106 18.906 19.000 0.021 0.000 0.794 190 A HN 0.140 nan 8.150 nan 0.000 0.459 191 N N -0.239 118.471 118.700 0.016 0.000 2.458 191 N HA 0.296 5.036 4.740 0.000 0.000 0.274 191 N C 0.501 175.981 175.510 -0.049 0.000 1.242 191 N CA -0.012 53.054 53.050 0.026 0.000 0.904 191 N CB 0.708 39.284 38.487 0.148 0.000 1.206 191 N HN 0.413 nan 8.380 nan 0.000 0.510 192 L N -0.245 120.883 121.223 -0.159 0.000 2.307 192 L HA 0.128 4.468 4.340 0.000 0.000 0.211 192 L C 2.515 179.087 176.870 -0.497 0.000 1.099 192 L CA 0.449 55.063 54.840 -0.376 0.000 0.816 192 L CB -0.010 41.698 42.059 -0.586 0.000 0.952 192 L HN 0.118 nan 8.230 nan 0.000 0.455 193 R N 0.565 120.862 120.500 -0.338 0.000 2.115 193 R HA -0.156 4.184 4.340 0.000 0.000 0.230 193 R C 2.318 178.551 176.300 -0.112 0.000 1.111 193 R CA 0.956 56.928 56.100 -0.213 0.000 0.976 193 R CB -0.087 30.159 30.300 -0.091 0.000 0.870 193 R HN 0.261 nan 8.270 nan 0.000 0.445 194 L N 0.981 122.152 121.223 -0.088 0.000 2.042 194 L HA -0.156 4.185 4.340 0.000 0.000 0.210 194 L C 2.045 178.887 176.870 -0.047 0.000 1.076 194 L CA 1.707 56.521 54.840 -0.042 0.000 0.749 194 L CB -0.648 41.396 42.059 -0.024 0.000 0.893 194 L HN 0.159 nan 8.230 nan 0.000 0.432 195 V N -0.317 119.547 119.914 -0.084 0.000 2.261 195 V HA -0.279 3.841 4.120 0.000 0.000 0.246 195 V C 2.743 178.823 176.094 -0.023 0.000 1.047 195 V CA 1.696 63.953 62.300 -0.071 0.000 1.015 195 V CB -0.741 31.023 31.823 -0.098 0.000 0.642 195 V HN 0.306 nan 8.190 nan 0.000 0.446 196 V N 1.479 121.372 119.914 -0.035 0.000 2.278 196 V HA -0.312 3.808 4.120 0.000 0.000 0.251 196 V C 2.727 178.934 176.094 0.188 0.000 1.062 196 V CA 2.553 64.919 62.300 0.110 0.000 1.038 196 V CB -1.405 30.484 31.823 0.110 0.000 0.646 196 V HN 0.757 nan 8.190 nan 0.000 0.447 197 S N 0.404 116.163 115.700 0.098 0.000 2.359 197 S HA -0.183 4.288 4.470 0.000 0.000 0.224 197 S C 1.933 176.598 174.600 0.109 0.000 1.035 197 S CA 1.851 60.108 58.200 0.096 0.000 1.018 197 S CB -0.726 62.506 63.200 0.054 0.000 0.876 197 S HN 0.525 nan 8.310 nan 0.000 0.448 198 I N 2.788 123.404 120.570 0.077 0.000 2.072 198 I HA -0.180 3.990 4.170 0.000 0.000 0.235 198 I C 3.151 179.346 176.117 0.131 0.000 1.058 198 I CA 1.307 62.647 61.300 0.067 0.000 1.320 198 I CB -0.960 37.021 38.000 -0.032 0.000 1.047 198 I HN 0.419 nan 8.210 nan 0.000 0.397 199 A N 0.459 123.345 122.820 0.110 0.000 2.042 199 A HA -0.313 4.007 4.320 0.000 0.000 0.222 199 A C 2.291 180.136 177.584 0.435 0.000 1.167 199 A CA 2.111 54.274 52.037 0.210 0.000 0.649 199 A CB -0.781 18.307 19.000 0.147 0.000 0.809 199 A HN 0.444 nan 8.150 nan 0.000 0.457 200 K N -0.330 120.306 120.400 0.393 0.000 2.360 200 K HA -0.115 4.205 4.320 0.000 0.000 0.201 200 K C 1.436 178.091 176.600 0.091 0.000 1.046 200 K CA 1.479 57.877 56.287 0.184 0.000 0.945 200 K CB -0.084 32.472 32.500 0.093 0.000 0.750 200 K HN 0.552 nan 8.250 nan 0.000 0.464 201 K N -1.041 119.484 120.400 0.208 0.000 2.354 201 K HA 0.017 4.337 4.320 0.000 0.000 0.194 201 K C 0.078 176.760 176.600 0.137 0.000 1.045 201 K CA 0.140 56.517 56.287 0.150 0.000 1.026 201 K CB 0.441 33.041 32.500 0.167 0.000 0.866 201 K HN 0.051 nan 8.250 nan 0.000 0.530 202 Y N 1.677 122.008 120.300 0.051 0.000 2.801 202 Y HA 0.080 4.631 4.550 0.000 0.000 0.340 202 Y C 1.413 177.354 175.900 0.067 0.000 1.088 202 Y CA -0.143 57.986 58.100 0.047 0.000 1.444 202 Y CB -0.553 37.935 38.460 0.047 0.000 1.251 202 Y HN 0.027 nan 8.280 nan 0.000 0.522 203 T N -1.649 112.985 114.554 0.133 0.000 2.590 203 T HA -0.127 4.223 4.350 0.000 0.000 0.257 203 T C 2.031 176.766 174.700 0.058 0.000 1.080 203 T CA 1.278 63.430 62.100 0.088 0.000 1.180 203 T CB -0.671 68.176 68.868 -0.034 0.000 0.865 203 T HN 0.503 nan 8.240 nan 0.000 0.403 204 G N 1.490 110.293 108.800 0.006 0.000 3.352 204 G HA2 0.002 3.962 3.960 0.000 0.000 0.236 204 G HA3 0.002 3.962 3.960 0.000 0.000 0.236 204 G C 1.282 176.183 174.900 0.001 0.000 1.324 204 G CA -0.290 44.809 45.100 -0.001 0.000 1.404 204 G HN 0.167 nan 8.290 nan 0.000 0.542 205 R N -0.048 120.469 120.500 0.027 0.000 2.140 205 R HA 0.126 4.466 4.340 0.000 0.000 0.213 205 R C 1.767 178.086 176.300 0.031 0.000 1.059 205 R CA 0.998 57.113 56.100 0.025 0.000 1.000 205 R CB 0.205 30.542 30.300 0.060 0.000 0.910 205 R HN 0.489 nan 8.270 nan 0.000 0.455 206 G N -0.223 108.603 108.800 0.043 0.000 2.507 206 G HA2 -0.046 3.914 3.960 0.000 0.000 0.205 206 G HA3 -0.046 3.914 3.960 0.000 0.000 0.205 206 G C -0.250 174.679 174.900 0.048 0.000 0.996 206 G CA -0.601 44.521 45.100 0.037 0.000 0.776 206 G HN 0.055 nan 8.290 nan 0.000 0.532 207 L N 1.267 122.530 121.223 0.066 0.000 2.341 207 L HA 0.683 5.023 4.340 0.000 0.000 0.267 207 L C 0.504 177.431 176.870 0.095 0.000 1.009 207 L CA -1.128 53.755 54.840 0.071 0.000 0.819 207 L CB 2.031 44.135 42.059 0.074 0.000 1.323 207 L HN 0.054 nan 8.230 nan 0.000 0.425 208 S N 0.649 116.399 115.700 0.083 0.000 2.562 208 S HA 0.024 4.494 4.470 0.000 0.000 0.281 208 S C 0.711 175.407 174.600 0.160 0.000 1.333 208 S CA -0.389 57.875 58.200 0.107 0.000 1.052 208 S CB 0.468 63.708 63.200 0.067 0.000 0.884 208 S HN 0.520 nan 8.310 nan 0.000 0.506 209 F N 2.909 122.880 119.950 0.034 0.000 2.161 209 F HA -0.121 4.406 4.527 0.000 0.000 0.300 209 F C 1.505 177.333 175.800 0.047 0.000 1.089 209 F CA 1.377 59.403 58.000 0.044 0.000 1.282 209 F CB -0.563 38.464 39.000 0.044 0.000 1.010 209 F HN 0.564 nan 8.300 nan 0.000 0.485 210 L N -0.279 120.886 121.223 -0.097 0.000 2.083 210 L HA -0.218 4.122 4.340 0.000 0.000 0.209 210 L C 2.056 178.839 176.870 -0.145 0.000 1.083 210 L CA 1.632 56.352 54.840 -0.200 0.000 0.752 210 L CB -0.818 41.195 42.059 -0.077 0.000 0.899 210 L HN 0.011 nan 8.230 nan 0.000 0.433 211 D N 0.015 120.382 120.400 -0.056 0.000 2.117 211 D HA -0.139 4.501 4.640 0.000 0.000 0.198 211 D C 2.357 178.635 176.300 -0.036 0.000 0.982 211 D CA 1.037 55.020 54.000 -0.029 0.000 0.828 211 D CB -0.150 40.655 40.800 0.008 0.000 0.967 211 D HN 0.177 nan 8.370 nan 0.000 0.464 212 L N 0.173 121.384 121.223 -0.019 0.000 2.046 212 L HA -0.130 4.211 4.340 0.000 0.000 0.208 212 L C 2.251 179.079 176.870 -0.069 0.000 1.077 212 L CA 0.865 55.709 54.840 0.008 0.000 0.747 212 L CB -0.352 41.795 42.059 0.146 0.000 0.896 212 L HN 0.072 nan 8.230 nan 0.000 0.432 213 I N -1.385 119.065 120.570 -0.201 0.000 2.202 213 I HA -0.239 3.931 4.170 0.000 0.000 0.242 213 I C 2.693 178.755 176.117 -0.092 0.000 1.091 213 I CA 0.816 62.002 61.300 -0.190 0.000 1.368 213 I CB -0.477 37.333 38.000 -0.317 0.000 1.058 213 I HN 0.260 nan 8.210 nan 0.000 0.410 214 Q N 0.892 120.642 119.800 -0.084 0.000 2.045 214 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 214 Q C 2.224 178.207 176.000 -0.029 0.000 0.991 214 Q CA 1.694 57.474 55.803 -0.037 0.000 0.851 214 Q CB -0.436 28.279 28.738 -0.038 0.000 0.911 214 Q HN 0.482 nan 8.270 nan 0.000 0.418 215 E N -0.458 119.720 120.200 -0.035 0.000 2.058 215 E HA -0.136 4.214 4.350 0.000 0.000 0.194 215 E C 2.002 178.576 176.600 -0.043 0.000 0.997 215 E CA 1.269 57.650 56.400 -0.032 0.000 0.801 215 E CB -0.549 29.131 29.700 -0.033 0.000 0.746 215 E HN 0.513 nan 8.360 nan 0.000 0.450 216 G N 1.894 110.656 108.800 -0.063 0.000 2.442 216 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 216 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 216 G C 1.491 176.364 174.900 -0.045 0.000 1.141 216 G CA 0.770 45.823 45.100 -0.078 0.000 0.763 216 G HN 0.189 nan 8.290 nan 0.000 0.554 217 N N 0.327 119.010 118.700 -0.029 0.000 2.106 217 N HA -0.108 4.632 4.740 0.000 0.000 0.188 217 N C 2.243 177.758 175.510 0.009 0.000 1.029 217 N CA 1.426 54.473 53.050 -0.005 0.000 0.848 217 N CB -0.441 38.054 38.487 0.014 0.000 1.007 217 N HN 0.335 nan 8.380 nan 0.000 0.423 218 Q N 0.911 120.714 119.800 0.005 0.000 2.197 218 Q HA -0.066 4.274 4.340 0.000 0.000 0.207 218 Q C 1.843 177.863 176.000 0.032 0.000 0.984 218 Q CA 1.920 57.733 55.803 0.016 0.000 0.869 218 Q CB -0.806 27.937 28.738 0.008 0.000 0.906 218 Q HN 0.402 nan 8.270 nan 0.000 0.426 219 G N 0.142 108.957 108.800 0.026 0.000 2.403 219 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 219 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 219 G C 1.390 176.340 174.900 0.084 0.000 1.154 219 G CA 0.602 45.743 45.100 0.068 0.000 0.784 219 G HN 0.412 nan 8.290 nan 0.000 0.538 220 L N 0.301 121.551 121.223 0.045 0.000 2.012 220 L HA -0.055 4.285 4.340 0.000 0.000 0.210 220 L C 2.755 179.685 176.870 0.100 0.000 1.073 220 L CA 1.332 56.211 54.840 0.065 0.000 0.748 220 L CB -0.199 41.901 42.059 0.069 0.000 0.891 220 L HN 0.241 nan 8.230 nan 0.000 0.431 221 I N -0.625 119.982 120.570 0.062 0.000 2.208 221 I HA -0.327 3.843 4.170 0.000 0.000 0.245 221 I C 2.618 178.726 176.117 -0.014 0.000 1.097 221 I CA 1.406 62.729 61.300 0.038 0.000 1.363 221 I CB -0.466 37.547 38.000 0.022 0.000 1.051 221 I HN 0.165 nan 8.210 nan 0.000 0.413 222 R N 0.816 121.297 120.500 -0.032 0.000 2.105 222 R HA -0.162 4.178 4.340 0.000 0.000 0.239 222 R C 2.469 178.399 176.300 -0.616 0.000 1.135 222 R CA 1.525 57.536 56.100 -0.149 0.000 0.967 222 R CB -0.600 29.778 30.300 0.131 0.000 0.861 222 R HN 0.429 nan 8.270 nan 0.000 0.442 223 A N 0.699 123.190 122.820 -0.549 0.000 1.933 223 A HA -0.103 4.218 4.320 0.000 0.000 0.218 223 A C 2.220 179.823 177.584 0.032 0.000 1.175 223 A CA 1.366 52.952 52.037 -0.752 0.000 0.628 223 A CB -0.345 18.448 19.000 -0.345 0.000 0.814 223 A HN 0.144 nan 8.150 nan 0.000 0.444 224 V N 0.143 120.153 119.914 0.160 0.000 3.078 224 V HA -0.175 3.945 4.120 0.000 0.000 0.265 224 V C 2.200 178.319 176.094 0.041 0.000 1.122 224 V CA 1.873 64.250 62.300 0.127 0.000 1.141 224 V CB -0.783 31.049 31.823 0.014 0.000 0.735 224 V HN 0.782 nan 8.190 nan 0.000 0.498 225 E N 0.531 120.705 120.200 -0.043 0.000 2.122 225 E HA -0.097 4.254 4.350 0.000 0.000 0.190 225 E C 1.506 178.122 176.600 0.028 0.000 0.977 225 E CA 0.556 56.939 56.400 -0.029 0.000 0.820 225 E CB 0.260 29.920 29.700 -0.065 0.000 0.770 225 E HN 0.408 nan 8.360 nan 0.000 0.462 226 K N 0.206 120.630 120.400 0.040 0.000 2.414 226 K HA 0.094 4.414 4.320 0.000 0.000 0.204 226 K C -0.306 176.467 176.600 0.288 0.000 1.026 226 K CA -0.345 56.063 56.287 0.202 0.000 1.108 226 K CB 0.171 32.874 32.500 0.338 0.000 0.855 226 K HN 0.034 nan 8.250 nan 0.000 0.517 227 F N 3.104 123.127 119.950 0.121 0.000 2.467 227 F HA 0.070 4.597 4.527 0.000 0.000 0.362 227 F C -0.025 175.725 175.800 -0.084 0.000 1.090 227 F CA -0.418 57.494 58.000 -0.147 0.000 1.202 227 F CB 0.562 39.544 39.000 -0.030 0.000 1.113 227 F HN -0.046 nan 8.300 nan 0.000 0.541 228 E N 6.895 126.421 120.200 -1.124 0.000 2.063 228 E HA 0.024 4.374 4.350 0.000 0.000 0.265 228 E C -0.177 175.705 176.600 -1.197 0.000 0.919 228 E CA -0.402 55.526 56.400 -0.787 0.000 0.756 228 E CB 0.338 29.757 29.700 -0.467 0.000 1.120 228 E HN 0.772 nan 8.360 nan 0.000 0.414 229 Y N 3.216 123.039 120.300 -0.795 0.000 2.497 229 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 229 Y C 1.771 177.454 175.900 -0.361 0.000 1.137 229 Y CA 0.730 58.585 58.100 -0.408 0.000 1.285 229 Y CB -0.129 38.335 38.460 0.006 0.000 0.991 229 Y HN 0.291 nan 8.280 nan 0.000 0.556 230 K N 1.417 121.325 120.400 -0.820 0.000 2.211 230 K HA -0.100 4.220 4.320 0.000 0.000 0.204 230 K C 0.212 176.512 176.600 -0.501 0.000 1.047 230 K CA 0.803 56.671 56.287 -0.699 0.000 0.935 230 K CB -0.053 32.149 32.500 -0.497 0.000 0.728 230 K HN 0.357 nan 8.250 nan 0.000 0.452 231 R N 1.280 121.406 120.500 -0.624 0.000 2.565 231 R HA 0.086 4.426 4.340 0.000 0.000 0.286 231 R C 0.573 176.293 176.300 -0.966 0.000 1.256 231 R CA -0.401 55.266 56.100 -0.721 0.000 1.238 231 R CB 0.803 30.612 30.300 -0.818 0.000 1.153 231 R HN 0.056 nan 8.270 nan 0.000 0.553 232 R N 2.780 123.022 120.500 -0.431 0.000 2.311 232 R HA -0.253 4.087 4.340 0.000 0.000 0.255 232 R C 0.004 176.252 176.300 -0.087 0.000 1.101 232 R CA 1.862 57.854 56.100 -0.180 0.000 0.948 232 R CB -0.890 29.391 30.300 -0.032 0.000 0.943 232 R HN 0.532 nan 8.270 nan 0.000 0.448 233 F N 1.573 121.611 119.950 0.147 0.000 2.548 233 F HA 0.052 4.579 4.527 0.000 0.000 0.403 233 F C 0.429 176.431 175.800 0.336 0.000 1.004 233 F CA -1.038 57.084 58.000 0.202 0.000 1.177 233 F CB -0.319 38.791 39.000 0.184 0.000 0.974 233 F HN -0.060 nan 8.300 nan 0.000 0.541 234 K N 3.218 123.827 120.400 0.348 0.000 2.276 234 K HA 0.128 4.448 4.320 0.000 0.000 0.259 234 K C 0.371 177.050 176.600 0.131 0.000 1.001 234 K CA -0.413 55.996 56.287 0.203 0.000 0.927 234 K CB -0.053 32.530 32.500 0.139 0.000 0.969 234 K HN 0.562 nan 8.250 nan 0.000 0.490 235 F N 1.452 121.176 119.950 -0.378 0.000 2.154 235 F HA -0.271 4.257 4.527 0.000 0.000 0.301 235 F C 1.642 177.430 175.800 -0.021 0.000 1.087 235 F CA 1.767 59.509 58.000 -0.431 0.000 1.274 235 F CB -0.436 38.280 39.000 -0.473 0.000 1.009 235 F HN 0.693 nan 8.300 nan 0.000 0.485 236 S N -0.278 115.456 115.700 0.058 0.000 2.404 236 S HA -0.320 4.150 4.470 0.000 0.000 0.230 236 S C 1.988 176.592 174.600 0.007 0.000 1.046 236 S CA 2.544 60.757 58.200 0.021 0.000 1.135 236 S CB -1.076 62.164 63.200 0.066 0.000 1.056 236 S HN 0.523 nan 8.310 nan 0.000 0.426 237 T N 0.531 115.141 114.554 0.095 0.000 2.803 237 T HA -0.129 4.221 4.350 0.000 0.000 0.269 237 T C 1.543 176.342 174.700 0.164 0.000 1.052 237 T CA 1.511 63.682 62.100 0.119 0.000 1.136 237 T CB -0.481 68.473 68.868 0.144 0.000 0.864 237 T HN 0.401 nan 8.240 nan 0.000 0.467 238 Y N 2.151 122.483 120.300 0.053 0.000 2.089 238 Y HA -0.026 4.524 4.550 0.000 0.000 0.282 238 Y C 2.701 178.654 175.900 0.089 0.000 1.139 238 Y CA 0.952 59.141 58.100 0.148 0.000 1.123 238 Y CB -0.975 37.602 38.460 0.194 0.000 0.980 238 Y HN 0.189 nan 8.280 nan 0.000 0.493 239 A N -0.763 121.858 122.820 -0.330 0.000 1.940 239 A HA -0.224 4.096 4.320 0.000 0.000 0.219 239 A C 2.203 179.740 177.584 -0.078 0.000 1.176 239 A CA 2.337 54.146 52.037 -0.381 0.000 0.631 239 A CB -1.411 17.172 19.000 -0.694 0.000 0.814 239 A HN 0.555 nan 8.150 nan 0.000 0.446 240 T N -1.338 113.190 114.554 -0.043 0.000 2.565 240 T HA -0.304 4.046 4.350 0.000 0.000 0.265 240 T C 1.431 176.152 174.700 0.035 0.000 1.082 240 T CA 1.900 64.004 62.100 0.007 0.000 1.173 240 T CB -0.515 68.382 68.868 0.048 0.000 0.864 240 T HN 0.749 nan 8.240 nan 0.000 0.425 241 W N 0.459 121.691 121.300 -0.114 0.000 2.329 241 W HA -0.112 4.548 4.660 0.000 0.000 0.324 241 W C 1.999 178.392 176.519 -0.210 0.000 1.222 241 W CA 0.855 58.086 57.345 -0.189 0.000 1.270 241 W CB -0.941 28.352 29.460 -0.278 0.000 1.167 241 W HN 0.293 nan 8.180 nan 0.000 0.467 242 W N 0.333 121.540 121.300 -0.155 0.000 2.305 242 W HA -0.271 4.389 4.660 0.000 0.000 0.308 242 W C 2.388 178.718 176.519 -0.315 0.000 1.226 242 W CA 2.058 59.228 57.345 -0.291 0.000 1.253 242 W CB -1.067 28.285 29.460 -0.181 0.000 1.146 242 W HN -0.102 nan 8.180 nan 0.000 0.507 243 I N -0.187 120.367 120.570 -0.027 0.000 2.110 243 I HA -0.308 3.862 4.170 0.000 0.000 0.236 243 I C 2.484 178.455 176.117 -0.243 0.000 1.068 243 I CA 1.501 62.736 61.300 -0.109 0.000 1.333 243 I CB -0.689 37.250 38.000 -0.101 0.000 1.054 243 I HN -0.113 nan 8.210 nan 0.000 0.402 244 R N 0.221 120.536 120.500 -0.308 0.000 2.133 244 R HA -0.271 4.069 4.340 0.000 0.000 0.247 244 R C 2.302 178.345 176.300 -0.427 0.000 1.151 244 R CA 1.557 57.401 56.100 -0.426 0.000 0.971 244 R CB -0.383 29.724 30.300 -0.321 0.000 0.866 244 R HN 0.361 nan 8.270 nan 0.000 0.447 245 Q N 0.053 119.529 119.800 -0.541 0.000 1.993 245 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 245 Q C 2.199 177.996 176.000 -0.338 0.000 0.984 245 Q CA 2.063 57.522 55.803 -0.574 0.000 0.837 245 Q CB -0.481 27.684 28.738 -0.954 0.000 0.902 245 Q HN 0.393 nan 8.270 nan 0.000 0.423 246 A N 0.239 122.901 122.820 -0.262 0.000 1.948 246 A HA -0.207 4.113 4.320 0.000 0.000 0.220 246 A C 2.100 179.603 177.584 -0.135 0.000 1.177 246 A CA 1.505 53.455 52.037 -0.145 0.000 0.636 246 A CB -0.854 18.098 19.000 -0.080 0.000 0.815 246 A HN 0.394 nan 8.150 nan 0.000 0.449 247 I N -0.222 120.235 120.570 -0.188 0.000 2.090 247 I HA -0.303 3.868 4.170 0.000 0.000 0.236 247 I C 2.359 178.421 176.117 -0.091 0.000 1.064 247 I CA 1.549 62.745 61.300 -0.174 0.000 1.324 247 I CB -0.651 37.124 38.000 -0.374 0.000 1.044 247 I HN 0.377 nan 8.210 nan 0.000 0.399 248 N N 0.740 119.382 118.700 -0.097 0.000 2.094 248 N HA -0.262 4.478 4.740 0.000 0.000 0.191 248 N C 1.951 177.453 175.510 -0.013 0.000 1.023 248 N CA 1.510 54.566 53.050 0.011 0.000 0.857 248 N CB -0.450 38.042 38.487 0.009 0.000 1.013 248 N HN 0.357 nan 8.380 nan 0.000 0.426 249 R N 1.130 121.594 120.500 -0.060 0.000 2.097 249 R HA -0.179 4.162 4.340 0.000 0.000 0.236 249 R C 2.195 178.484 176.300 -0.018 0.000 1.135 249 R CA 1.973 58.046 56.100 -0.045 0.000 0.934 249 R CB -0.421 29.840 30.300 -0.067 0.000 0.846 249 R HN 0.165 nan 8.270 nan 0.000 0.431 250 A N 1.315 124.123 122.820 -0.021 0.000 1.873 250 A HA -0.200 4.120 4.320 0.000 0.000 0.218 250 A C 2.311 179.903 177.584 0.015 0.000 1.193 250 A CA 1.974 54.009 52.037 -0.004 0.000 0.629 250 A CB -0.780 18.215 19.000 -0.008 0.000 0.826 250 A HN 0.478 nan 8.150 nan 0.000 0.447 251 I N -0.368 120.219 120.570 0.028 0.000 2.185 251 I HA -0.366 3.804 4.170 0.000 0.000 0.246 251 I C 2.777 178.916 176.117 0.036 0.000 1.088 251 I CA 1.435 62.764 61.300 0.049 0.000 1.347 251 I CB -0.266 37.786 38.000 0.087 0.000 1.041 251 I HN 0.399 nan 8.210 nan 0.000 0.415 252 A N -0.603 122.234 122.820 0.028 0.000 2.072 252 A HA -0.110 4.210 4.320 0.000 0.000 0.216 252 A C 1.812 179.409 177.584 0.022 0.000 1.156 252 A CA 1.167 53.219 52.037 0.025 0.000 0.701 252 A CB -0.233 18.780 19.000 0.022 0.000 0.816 252 A HN 0.288 nan 8.150 nan 0.000 0.458 253 D N -0.383 120.028 120.400 0.018 0.000 2.149 253 D HA -0.029 4.611 4.640 0.000 0.000 0.206 253 D C 2.100 178.411 176.300 0.018 0.000 0.967 253 D CA 1.278 55.288 54.000 0.016 0.000 0.848 253 D CB -0.087 40.718 40.800 0.010 0.000 0.998 253 D HN 0.595 nan 8.370 nan 0.000 0.474 254 Q N -0.204 119.607 119.800 0.019 0.000 2.378 254 Q HA 0.331 4.671 4.340 0.000 0.000 0.229 254 Q C 1.589 177.602 176.000 0.023 0.000 0.882 254 Q CA 0.330 56.145 55.803 0.020 0.000 0.936 254 Q CB 0.474 29.223 28.738 0.018 0.000 1.092 254 Q HN 0.058 nan 8.270 nan 0.000 0.535 255 A N 1.409 124.245 122.820 0.026 0.000 2.292 255 A HA -0.066 4.255 4.320 0.000 0.000 0.205 255 A C 0.379 177.977 177.584 0.024 0.000 1.243 255 A CA 0.644 52.697 52.037 0.027 0.000 0.783 255 A CB -0.216 18.803 19.000 0.031 0.000 0.760 255 A HN 0.107 nan 8.150 nan 0.000 0.498 256 R N -2.894 117.620 120.500 0.023 0.000 2.771 256 R HA 0.359 4.699 4.340 0.000 0.000 0.274 256 R C 0.132 176.445 176.300 0.023 0.000 0.987 256 R CA -0.380 55.733 56.100 0.023 0.000 0.908 256 R CB 1.136 31.451 30.300 0.024 0.000 1.213 256 R HN 0.138 nan 8.270 nan 0.000 0.468 257 T N 1.036 115.603 114.554 0.022 0.000 3.072 257 T HA 0.153 4.503 4.350 0.000 0.000 0.266 257 T C 0.565 175.280 174.700 0.024 0.000 1.127 257 T CA 0.991 63.105 62.100 0.023 0.000 1.107 257 T CB -0.155 68.727 68.868 0.024 0.000 0.910 257 T HN 0.324 nan 8.240 nan 0.000 0.513 258 I N 1.197 121.782 120.570 0.025 0.000 2.534 258 I HA 0.358 4.528 4.170 0.000 0.000 0.286 258 I C -0.425 175.708 176.117 0.027 0.000 1.094 258 I CA -1.220 60.095 61.300 0.026 0.000 1.055 258 I CB 2.114 40.131 38.000 0.029 0.000 1.225 258 I HN -0.223 nan 8.210 nan 0.000 0.435 259 R N 6.473 126.988 120.500 0.026 0.000 2.522 259 R HA 0.452 4.792 4.340 0.000 0.000 0.284 259 R C -1.179 175.139 176.300 0.031 0.000 1.032 259 R CA 0.466 56.582 56.100 0.026 0.000 1.049 259 R CB 0.376 30.689 30.300 0.023 0.000 0.956 259 R HN 0.690 nan 8.270 nan 0.000 0.422 260 I N 6.000 126.591 120.570 0.035 0.000 2.533 260 I HA 0.483 4.654 4.170 0.000 0.000 0.290 260 I C -2.348 173.800 176.117 0.051 0.000 1.056 260 I CA -2.796 58.531 61.300 0.045 0.000 1.057 260 I CB 2.364 40.393 38.000 0.048 0.000 1.240 260 I HN 0.648 nan 8.210 nan 0.000 0.423 261 P HA 0.050 nan 4.420 nan 0.000 0.267 261 P C 0.939 178.293 177.300 0.091 0.000 1.200 261 P CA -0.348 62.795 63.100 0.071 0.000 0.772 261 P CB 0.801 32.545 31.700 0.072 0.000 0.855 262 V N 1.872 121.832 119.914 0.077 0.000 2.317 262 V HA -0.335 3.785 4.120 0.000 0.000 0.251 262 V C 2.251 178.399 176.094 0.090 0.000 1.065 262 V CA 2.295 64.635 62.300 0.067 0.000 1.049 262 V CB -1.489 30.365 31.823 0.052 0.000 0.651 262 V HN 0.787 nan 8.190 nan 0.000 0.450 263 H N -0.039 119.048 119.070 0.028 0.000 2.319 263 H HA -0.211 4.345 4.556 0.000 0.000 0.297 263 H C 2.197 177.556 175.328 0.053 0.000 1.097 263 H CA 2.338 58.408 56.048 0.038 0.000 1.285 263 H CB -0.130 29.651 29.762 0.032 0.000 1.368 263 H HN 0.271 nan 8.280 nan 0.000 0.495 264 M N 0.615 120.313 119.600 0.163 0.000 2.374 264 M HA -0.089 4.391 4.480 0.000 0.000 0.264 264 M C 2.598 178.911 176.300 0.021 0.000 1.067 264 M CA 0.397 55.753 55.300 0.094 0.000 1.103 264 M CB -0.731 31.968 32.600 0.166 0.000 1.402 264 M HN 0.135 nan 8.290 nan 0.000 0.444 265 V N 0.803 120.730 119.914 0.021 0.000 2.229 265 V HA -0.253 3.867 4.120 0.000 0.000 0.243 265 V C 2.147 178.230 176.094 -0.017 0.000 1.042 265 V CA 1.917 64.223 62.300 0.010 0.000 1.000 265 V CB -1.008 30.825 31.823 0.018 0.000 0.637 265 V HN 0.443 nan 8.190 nan 0.000 0.446 266 E N 0.291 120.469 120.200 -0.036 0.000 2.171 266 E HA -0.224 4.126 4.350 0.000 0.000 0.197 266 E C 2.158 178.719 176.600 -0.064 0.000 0.997 266 E CA 1.840 58.211 56.400 -0.049 0.000 0.810 266 E CB -0.523 29.147 29.700 -0.050 0.000 0.738 266 E HN 0.590 nan 8.360 nan 0.000 0.467 267 T N 1.545 116.041 114.554 -0.098 0.000 2.652 267 T HA -0.159 4.191 4.350 0.000 0.000 0.267 267 T C 1.990 176.696 174.700 0.010 0.000 1.039 267 T CA 1.278 63.359 62.100 -0.032 0.000 1.153 267 T CB -0.283 68.568 68.868 -0.029 0.000 0.863 267 T HN 0.136 nan 8.240 nan 0.000 0.428 268 I N 1.606 122.186 120.570 0.018 0.000 2.208 268 I HA -0.223 3.948 4.170 0.000 0.000 0.245 268 I C 2.473 178.569 176.117 -0.035 0.000 1.097 268 I CA 0.968 62.275 61.300 0.012 0.000 1.363 268 I CB -0.501 37.513 38.000 0.023 0.000 1.051 268 I HN 0.225 nan 8.210 nan 0.000 0.413 269 N N 1.298 119.974 118.700 -0.040 0.000 2.043 269 N HA -0.191 4.549 4.740 0.000 0.000 0.193 269 N C 1.791 177.252 175.510 -0.082 0.000 1.037 269 N CA 1.386 54.403 53.050 -0.055 0.000 0.851 269 N CB -0.347 38.112 38.487 -0.047 0.000 1.027 269 N HN 0.393 nan 8.380 nan 0.000 0.422 270 K N 1.017 121.363 120.400 -0.091 0.000 2.034 270 K HA -0.119 4.201 4.320 0.000 0.000 0.214 270 K C 2.256 178.735 176.600 -0.201 0.000 1.051 270 K CA 0.969 57.176 56.287 -0.133 0.000 0.931 270 K CB -0.390 32.031 32.500 -0.132 0.000 0.715 270 K HN 0.151 nan 8.250 nan 0.000 0.446 271 L N 0.410 121.491 121.223 -0.236 0.000 1.989 271 L HA -0.255 4.085 4.340 0.000 0.000 0.211 271 L C 2.749 179.502 176.870 -0.195 0.000 1.071 271 L CA 1.306 55.968 54.840 -0.297 0.000 0.749 271 L CB -0.604 41.311 42.059 -0.240 0.000 0.890 271 L HN 0.282 nan 8.230 nan 0.000 0.431 272 S N -0.239 115.383 115.700 -0.130 0.000 2.359 272 S HA -0.256 4.214 4.470 0.000 0.000 0.223 272 S C 2.044 176.580 174.600 -0.107 0.000 1.039 272 S CA 1.693 59.832 58.200 -0.102 0.000 1.042 272 S CB -0.131 63.026 63.200 -0.073 0.000 0.915 272 S HN 0.330 nan 8.310 nan 0.000 0.439 273 R N -0.103 120.334 120.500 -0.106 0.000 2.091 273 R HA -0.074 4.266 4.340 0.000 0.000 0.238 273 R C 2.522 178.756 176.300 -0.110 0.000 1.136 273 R CA 1.916 57.958 56.100 -0.098 0.000 0.959 273 R CB -1.077 29.168 30.300 -0.091 0.000 0.856 273 R HN 0.413 nan 8.270 nan 0.000 0.437 274 T N 1.007 115.474 114.554 -0.145 0.000 2.746 274 T HA -0.154 4.196 4.350 0.000 0.000 0.267 274 T C 1.997 176.614 174.700 -0.138 0.000 1.039 274 T CA 1.467 63.473 62.100 -0.157 0.000 1.142 274 T CB -0.282 68.448 68.868 -0.231 0.000 0.866 274 T HN 0.417 nan 8.240 nan 0.000 0.444 275 A N 1.778 124.513 122.820 -0.142 0.000 1.978 275 A HA -0.146 4.174 4.320 0.000 0.000 0.220 275 A C 2.378 179.903 177.584 -0.099 0.000 1.170 275 A CA 1.382 53.343 52.037 -0.127 0.000 0.636 275 A CB -0.468 18.455 19.000 -0.129 0.000 0.810 275 A HN 0.436 nan 8.150 nan 0.000 0.448 276 R N -1.209 119.237 120.500 -0.089 0.000 2.070 276 R HA -0.141 4.200 4.340 0.000 0.000 0.233 276 R C 2.354 178.614 176.300 -0.066 0.000 1.137 276 R CA 1.611 57.667 56.100 -0.072 0.000 0.945 276 R CB -0.358 29.902 30.300 -0.067 0.000 0.845 276 R HN 0.447 nan 8.270 nan 0.000 0.430 277 Q N 0.699 120.457 119.800 -0.070 0.000 2.170 277 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 277 Q C 1.986 177.950 176.000 -0.061 0.000 0.976 277 Q CA 1.190 56.956 55.803 -0.062 0.000 0.858 277 Q CB -0.090 28.610 28.738 -0.065 0.000 0.907 277 Q HN 0.338 nan 8.270 nan 0.000 0.433 278 L N -0.263 120.917 121.223 -0.072 0.000 2.395 278 L HA -0.082 4.258 4.340 0.000 0.000 0.218 278 L C 1.773 178.606 176.870 -0.062 0.000 1.130 278 L CA 0.550 55.348 54.840 -0.070 0.000 0.826 278 L CB -0.046 41.960 42.059 -0.088 0.000 0.941 278 L HN 0.199 nan 8.230 nan 0.000 0.451 279 Q N 0.268 120.031 119.800 -0.062 0.000 2.320 279 Q HA -0.093 4.248 4.340 0.000 0.000 0.201 279 Q C 1.831 177.805 176.000 -0.044 0.000 0.910 279 Q CA 0.419 56.190 55.803 -0.054 0.000 0.946 279 Q CB 0.094 28.798 28.738 -0.057 0.000 1.062 279 Q HN 0.417 nan 8.270 nan 0.000 0.503 280 Q N -0.363 119.411 119.800 -0.043 0.000 2.354 280 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 280 Q C 0.441 176.423 176.000 -0.031 0.000 0.933 280 Q CA 1.321 57.103 55.803 -0.036 0.000 0.901 280 Q CB 0.405 29.120 28.738 -0.037 0.000 1.007 280 Q HN 0.560 nan 8.270 nan 0.000 0.495 281 E N -0.763 119.418 120.200 -0.031 0.000 2.583 281 E HA 0.116 4.466 4.350 0.000 0.000 0.204 281 E C 1.702 178.288 176.600 -0.023 0.000 0.860 281 E CA -0.300 56.085 56.400 -0.025 0.000 1.473 281 E CB 0.345 30.031 29.700 -0.023 0.000 1.469 281 E HN 0.046 nan 8.360 nan 0.000 0.788 282 L N 0.769 121.977 121.223 -0.025 0.000 2.083 282 L HA -0.049 4.291 4.340 0.000 0.000 0.209 282 L C 1.460 178.318 176.870 -0.020 0.000 1.083 282 L CA 2.546 57.372 54.840 -0.022 0.000 0.752 282 L CB -1.111 40.934 42.059 -0.024 0.000 0.899 282 L HN 0.481 nan 8.230 nan 0.000 0.433 283 G N 0.196 108.982 108.800 -0.024 0.000 2.148 283 G HA2 -0.312 3.649 3.960 0.000 0.000 0.254 283 G HA3 -0.312 3.649 3.960 0.000 0.000 0.254 283 G C 0.553 175.441 174.900 -0.021 0.000 0.981 283 G CA 0.317 45.404 45.100 -0.021 0.000 0.670 283 G HN 0.408 nan 8.290 nan 0.000 0.528 284 R N 0.331 120.817 120.500 -0.025 0.000 2.476 284 R HA 0.395 4.736 4.340 0.000 0.000 0.305 284 R C -0.563 175.714 176.300 -0.037 0.000 0.965 284 R CA -0.834 55.252 56.100 -0.025 0.000 0.867 284 R CB 0.836 31.125 30.300 -0.019 0.000 1.176 284 R HN 0.339 nan 8.270 nan 0.000 0.447 285 E N 3.593 123.768 120.200 -0.041 0.000 2.037 285 E HA 0.064 4.415 4.350 0.000 0.000 0.253 285 E C -2.268 174.285 176.600 -0.079 0.000 1.265 285 E CA -1.471 54.892 56.400 -0.063 0.000 0.972 285 E CB -0.563 29.100 29.700 -0.061 0.000 1.054 285 E HN 0.199 nan 8.360 nan 0.000 0.432 286 P HA -0.197 nan 4.420 nan 0.000 0.261 286 P C -0.067 177.165 177.300 -0.115 0.000 1.133 286 P CA 0.670 63.718 63.100 -0.087 0.000 0.756 286 P CB 0.377 32.018 31.700 -0.098 0.000 0.726 287 T N 2.590 117.115 114.554 -0.048 0.000 2.856 287 T HA 0.040 4.390 4.350 0.000 0.000 0.306 287 T C 0.791 175.495 174.700 0.006 0.000 1.062 287 T CA -0.133 61.972 62.100 0.008 0.000 1.083 287 T CB 0.151 69.069 68.868 0.083 0.000 0.984 287 T HN 0.245 nan 8.240 nan 0.000 0.542 288 Y N 1.199 121.513 120.300 0.023 0.000 2.639 288 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 288 Y C 2.258 178.188 175.900 0.050 0.000 1.155 288 Y CA 0.626 58.751 58.100 0.042 0.000 1.379 288 Y CB -0.371 38.122 38.460 0.055 0.000 0.967 288 Y HN 0.649 nan 8.280 nan 0.000 0.569 289 E N 0.056 120.354 120.200 0.163 0.000 2.033 289 E HA -0.113 4.237 4.350 0.000 0.000 0.189 289 E C 2.017 178.656 176.600 0.064 0.000 0.979 289 E CA 1.022 57.487 56.400 0.108 0.000 0.802 289 E CB -0.173 29.574 29.700 0.080 0.000 0.763 289 E HN 0.296 nan 8.360 nan 0.000 0.449 290 E N 0.524 120.739 120.200 0.025 0.000 2.021 290 E HA -0.201 4.149 4.350 0.000 0.000 0.200 290 E C 2.017 178.598 176.600 -0.031 0.000 1.015 290 E CA 1.083 57.476 56.400 -0.011 0.000 0.824 290 E CB -0.462 29.215 29.700 -0.039 0.000 0.762 290 E HN 0.188 nan 8.360 nan 0.000 0.454 291 I N 0.514 121.048 120.570 -0.060 0.000 2.145 291 I HA -0.344 3.826 4.170 0.000 0.000 0.244 291 I C 1.963 178.027 176.117 -0.088 0.000 1.075 291 I CA 1.988 63.217 61.300 -0.119 0.000 1.332 291 I CB -0.649 37.263 38.000 -0.147 0.000 1.033 291 I HN 0.147 nan 8.210 nan 0.000 0.410 292 A N -0.200 122.663 122.820 0.071 0.000 1.883 292 A HA -0.263 4.057 4.320 0.000 0.000 0.217 292 A C 2.169 179.833 177.584 0.134 0.000 1.186 292 A CA 2.109 54.272 52.037 0.210 0.000 0.624 292 A CB -0.903 18.243 19.000 0.242 0.000 0.822 292 A HN 0.629 nan 8.150 nan 0.000 0.444 293 E N -0.258 119.983 120.200 0.068 0.000 2.005 293 E HA -0.114 4.237 4.350 0.000 0.000 0.198 293 E C 2.423 179.022 176.600 -0.001 0.000 1.010 293 E CA 1.002 57.427 56.400 0.043 0.000 0.825 293 E CB -0.439 29.276 29.700 0.025 0.000 0.769 293 E HN 0.560 nan 8.360 nan 0.000 0.456 294 A N 1.688 124.482 122.820 -0.045 0.000 1.896 294 A HA -0.288 4.032 4.320 0.000 0.000 0.220 294 A C 2.243 179.754 177.584 -0.121 0.000 1.206 294 A CA 2.014 54.003 52.037 -0.079 0.000 0.647 294 A CB -0.614 18.324 19.000 -0.102 0.000 0.828 294 A HN 0.199 nan 8.150 nan 0.000 0.455 295 M N -1.631 117.834 119.600 -0.224 0.000 2.080 295 M HA 0.007 4.487 4.480 0.000 0.000 0.260 295 M C 1.397 177.612 176.300 -0.140 0.000 1.068 295 M CA 1.946 57.035 55.300 -0.351 0.000 1.109 295 M CB -1.322 30.714 32.600 -0.941 0.000 1.342 295 M HN 0.702 nan 8.290 nan 0.000 0.405 296 G N -2.250 106.555 108.800 0.010 0.000 2.347 296 G HA2 0.068 4.028 3.960 0.000 0.000 0.224 296 G HA3 0.068 4.028 3.960 0.000 0.000 0.224 296 G C -2.541 172.483 174.900 0.206 0.000 1.318 296 G CA -0.520 44.647 45.100 0.111 0.000 1.016 296 G HN 0.078 nan 8.290 nan 0.000 0.469 297 P HA -0.035 nan 4.420 nan 0.000 0.225 297 P C 1.623 179.012 177.300 0.148 0.000 0.928 297 P CA 2.031 65.216 63.100 0.143 0.000 1.055 297 P CB -0.325 31.446 31.700 0.118 0.000 0.635 298 G N -1.745 107.109 108.800 0.090 0.000 3.397 298 G HA2 0.075 4.035 3.960 0.000 0.000 0.248 298 G HA3 0.075 4.035 3.960 0.000 0.000 0.248 298 G C -0.784 174.056 174.900 -0.100 0.000 1.284 298 G CA -0.308 44.785 45.100 -0.012 0.000 1.570 298 G HN 0.167 nan 8.290 nan 0.000 0.587 299 W N -0.092 121.224 121.300 0.026 0.000 2.390 299 W HA 0.539 5.199 4.660 0.000 0.000 0.312 299 W C -0.080 176.460 176.519 0.035 0.000 1.123 299 W CA -0.465 56.899 57.345 0.032 0.000 1.202 299 W CB 1.530 31.007 29.460 0.028 0.000 1.251 299 W HN 0.146 nan 8.180 nan 0.000 0.511 300 D N 0.809 121.336 120.400 0.211 0.000 2.552 300 D HA 0.538 5.178 4.640 0.000 0.000 0.239 300 D C 0.888 177.305 176.300 0.195 0.000 1.139 300 D CA -0.216 53.877 54.000 0.154 0.000 0.914 300 D CB 1.892 42.719 40.800 0.046 0.000 1.461 300 D HN 0.283 nan 8.370 nan 0.000 0.462 301 A N 1.716 124.627 122.820 0.152 0.000 1.873 301 A HA -0.224 4.096 4.320 0.000 0.000 0.218 301 A C 1.885 179.511 177.584 0.070 0.000 1.193 301 A CA 2.060 54.185 52.037 0.148 0.000 0.629 301 A CB -0.720 18.320 19.000 0.067 0.000 0.826 301 A HN 0.623 nan 8.150 nan 0.000 0.447 302 K N -0.570 119.837 120.400 0.013 0.000 2.113 302 K HA -0.233 4.087 4.320 0.000 0.000 0.208 302 K C 2.329 178.934 176.600 0.008 0.000 1.047 302 K CA 1.727 58.001 56.287 -0.022 0.000 0.928 302 K CB -0.207 32.273 32.500 -0.032 0.000 0.716 302 K HN 0.492 nan 8.250 nan 0.000 0.446 303 R N 0.301 120.815 120.500 0.023 0.000 2.075 303 R HA -0.129 4.211 4.340 0.000 0.000 0.230 303 R C 2.232 178.647 176.300 0.192 0.000 1.140 303 R CA 1.949 58.036 56.100 -0.021 0.000 0.928 303 R CB -0.417 29.730 30.300 -0.256 0.000 0.834 303 R HN 0.066 nan 8.270 nan 0.000 0.429 304 V N 1.346 121.522 119.914 0.436 0.000 2.278 304 V HA -0.311 3.810 4.120 0.000 0.000 0.251 304 V C 2.347 178.725 176.094 0.472 0.000 1.062 304 V CA 2.423 65.062 62.300 0.565 0.000 1.038 304 V CB -0.799 31.370 31.823 0.577 0.000 0.646 304 V HN 0.517 nan 8.190 nan 0.000 0.447 305 E N -0.187 120.228 120.200 0.359 0.000 2.085 305 E HA -0.296 4.054 4.350 0.000 0.000 0.194 305 E C 2.331 179.012 176.600 0.136 0.000 0.994 305 E CA 1.682 58.172 56.400 0.151 0.000 0.801 305 E CB -0.089 29.441 29.700 -0.283 0.000 0.743 305 E HN 0.748 nan 8.360 nan 0.000 0.453 306 E N -0.634 119.626 120.200 0.101 0.000 2.047 306 E HA -0.156 4.194 4.350 0.000 0.000 0.191 306 E C 1.914 178.579 176.600 0.109 0.000 0.987 306 E CA 1.825 58.269 56.400 0.073 0.000 0.799 306 E CB 0.066 29.787 29.700 0.035 0.000 0.752 306 E HN 0.292 nan 8.360 nan 0.000 0.449 307 T N 1.757 116.409 114.554 0.164 0.000 2.595 307 T HA -0.204 4.146 4.350 0.000 0.000 0.264 307 T C 2.027 176.814 174.700 0.144 0.000 1.058 307 T CA 1.594 63.801 62.100 0.178 0.000 1.166 307 T CB -0.611 68.431 68.868 0.291 0.000 0.863 307 T HN 0.141 nan 8.240 nan 0.000 0.415 308 L N 0.706 122.027 121.223 0.164 0.000 2.129 308 L HA -0.143 4.197 4.340 0.000 0.000 0.212 308 L C 2.669 179.600 176.870 0.101 0.000 1.087 308 L CA 1.442 56.356 54.840 0.123 0.000 0.757 308 L CB -0.659 41.489 42.059 0.148 0.000 0.896 308 L HN 0.224 nan 8.230 nan 0.000 0.434 309 K N -0.072 120.392 120.400 0.106 0.000 2.211 309 K HA -0.060 4.260 4.320 0.000 0.000 0.203 309 K C 1.998 178.635 176.600 0.061 0.000 1.050 309 K CA 1.032 57.365 56.287 0.076 0.000 0.945 309 K CB -0.005 32.534 32.500 0.065 0.000 0.732 309 K HN 0.325 nan 8.250 nan 0.000 0.451 310 I N 0.090 120.700 120.570 0.066 0.000 2.703 310 I HA -0.105 4.065 4.170 0.000 0.000 0.259 310 I C 2.317 178.465 176.117 0.051 0.000 1.151 310 I CA 0.276 61.609 61.300 0.056 0.000 1.470 310 I CB -0.170 37.867 38.000 0.061 0.000 1.112 310 I HN 0.080 nan 8.210 nan 0.000 0.437 311 A N 1.113 123.966 122.820 0.055 0.000 1.873 311 A HA -0.219 4.101 4.320 0.000 0.000 0.218 311 A C 1.178 178.780 177.584 0.031 0.000 1.193 311 A CA 0.996 53.058 52.037 0.042 0.000 0.629 311 A CB -1.093 17.931 19.000 0.041 0.000 0.826 311 A HN 0.591 nan 8.150 nan 0.000 0.447 312 Q N 1.371 121.190 119.800 0.032 0.000 2.320 312 Q HA 0.055 4.395 4.340 0.000 0.000 0.311 312 Q C -0.761 175.251 176.000 0.019 0.000 1.083 312 Q CA 0.081 55.897 55.803 0.022 0.000 1.001 312 Q CB 0.073 28.826 28.738 0.026 0.000 1.074 312 Q HN 0.463 nan 8.270 nan 0.000 0.379 313 E N 4.004 124.211 120.200 0.011 0.000 2.398 313 E HA 0.131 4.481 4.350 0.000 0.000 0.263 313 E C -1.868 174.737 176.600 0.008 0.000 1.046 313 E CA -1.581 54.825 56.400 0.010 0.000 0.908 313 E CB 0.090 29.792 29.700 0.004 0.000 0.963 313 E HN 0.524 nan 8.360 nan 0.000 0.431 314 P HA 0.075 nan 4.420 nan 0.000 0.271 314 P C -0.104 177.194 177.300 -0.002 0.000 1.220 314 P CA -0.114 62.994 63.100 0.014 0.000 0.768 314 P CB 0.643 32.358 31.700 0.025 0.000 0.848 315 V N 2.250 122.152 119.914 -0.020 0.000 3.264 315 V HA 0.125 4.245 4.120 0.000 0.000 0.304 315 V C 1.174 177.241 176.094 -0.045 0.000 1.086 315 V CA -0.308 61.955 62.300 -0.062 0.000 1.090 315 V CB 1.029 32.771 31.823 -0.134 0.000 1.112 315 V HN 0.719 nan 8.190 nan 0.000 0.472 316 S N 1.014 116.675 115.700 -0.066 0.000 2.448 316 S HA 0.176 4.646 4.470 0.000 0.000 0.279 316 S C 0.949 175.572 174.600 0.039 0.000 1.195 316 S CA -0.502 57.695 58.200 -0.005 0.000 1.051 316 S CB -0.100 63.103 63.200 0.005 0.000 0.948 316 S HN 0.699 nan 8.310 nan 0.000 0.493 317 L N 4.557 125.867 121.223 0.144 0.000 2.263 317 L HA -0.074 4.267 4.340 0.000 0.000 0.216 317 L C 0.689 177.781 176.870 0.369 0.000 1.111 317 L CA 1.442 56.467 54.840 0.308 0.000 0.773 317 L CB -0.149 42.029 42.059 0.199 0.000 0.906 317 L HN 0.781 nan 8.230 nan 0.000 0.439 318 E N 0.016 120.370 120.200 0.256 0.000 2.101 318 E HA 0.408 4.759 4.350 0.000 0.000 0.260 318 E C -0.886 175.883 176.600 0.282 0.000 0.897 318 E CA -0.608 56.013 56.400 0.367 0.000 0.744 318 E CB 1.114 30.976 29.700 0.270 0.000 1.140 318 E HN -0.001 nan 8.360 nan 0.000 0.419 319 T N 2.702 117.351 114.554 0.159 0.000 2.894 319 T HA 0.361 4.711 4.350 0.000 0.000 0.309 319 T C -2.732 171.737 174.700 -0.384 0.000 1.208 319 T CA -1.627 60.402 62.100 -0.119 0.000 1.016 319 T CB 1.894 70.637 68.868 -0.208 0.000 1.192 319 T HN 0.224 nan 8.240 nan 0.000 0.491 320 P HA 0.294 nan 4.420 nan 0.000 0.268 320 P C -0.827 176.264 177.300 -0.347 0.000 1.204 320 P CA -0.309 62.509 63.100 -0.469 0.000 0.768 320 P CB 0.331 31.849 31.700 -0.304 0.000 0.842 321 I N 1.583 121.940 120.570 -0.354 0.000 2.646 321 I HA 0.433 4.603 4.170 0.000 0.000 0.299 321 I C 1.383 177.389 176.117 -0.184 0.000 1.036 321 I CA -0.357 60.762 61.300 -0.301 0.000 1.074 321 I CB 0.699 38.380 38.000 -0.531 0.000 1.258 321 I HN 0.645 nan 8.210 nan 0.000 0.430 322 G N 5.410 114.143 108.800 -0.112 0.000 2.627 322 G HA2 -0.269 3.691 3.960 0.000 0.000 0.312 322 G HA3 -0.269 3.691 3.960 0.000 0.000 0.312 322 G C -0.090 174.786 174.900 -0.040 0.000 1.299 322 G CA 0.143 45.225 45.100 -0.031 0.000 0.989 322 G HN 0.616 nan 8.290 nan 0.000 0.547 323 D N 3.075 123.467 120.400 -0.013 0.000 2.482 323 D HA 0.316 4.956 4.640 0.000 0.000 0.244 323 D C 0.762 177.039 176.300 -0.037 0.000 1.242 323 D CA 0.432 54.421 54.000 -0.018 0.000 1.097 323 D CB -0.592 40.209 40.800 0.001 0.000 1.109 323 D HN 0.507 nan 8.370 nan 0.000 0.510 324 E N 1.779 121.940 120.200 -0.065 0.000 1.976 324 E HA -0.234 4.116 4.350 0.000 0.000 0.297 324 E C 0.280 176.835 176.600 -0.075 0.000 0.595 324 E CA 0.975 57.318 56.400 -0.094 0.000 1.082 324 E CB -0.015 29.637 29.700 -0.081 0.000 0.708 324 E HN 0.390 nan 8.360 nan 0.000 0.384 325 K N 0.761 121.108 120.400 -0.089 0.000 2.092 325 K HA 0.079 4.399 4.320 0.000 0.000 0.252 325 K C 0.665 177.234 176.600 -0.051 0.000 0.988 325 K CA -0.463 55.799 56.287 -0.041 0.000 0.837 325 K CB 0.460 32.960 32.500 0.000 0.000 1.493 325 K HN 0.244 nan 8.250 nan 0.000 0.449 326 D N 0.486 120.914 120.400 0.046 0.000 2.311 326 D HA -0.113 4.527 4.640 0.000 0.000 0.212 326 D C 0.134 176.552 176.300 0.197 0.000 0.972 326 D CA 0.507 54.605 54.000 0.163 0.000 0.887 326 D CB -0.333 40.567 40.800 0.167 0.000 0.915 326 D HN 0.359 nan 8.370 nan 0.000 0.497 327 S N 0.017 115.749 115.700 0.053 0.000 2.555 327 S HA 0.150 4.620 4.470 0.000 0.000 0.293 327 S C -0.445 174.069 174.600 -0.144 0.000 1.248 327 S CA -0.628 57.608 58.200 0.060 0.000 1.096 327 S CB -0.473 62.751 63.200 0.039 0.000 0.881 327 S HN 0.088 nan 8.310 nan 0.000 0.498 328 F N 3.637 123.584 119.950 -0.005 0.000 2.444 328 F HA 0.353 4.880 4.527 0.000 0.000 0.342 328 F C 1.081 176.851 175.800 -0.049 0.000 1.121 328 F CA -1.218 56.771 58.000 -0.018 0.000 0.997 328 F CB 0.966 39.986 39.000 0.032 0.000 1.130 328 F HN 0.720 nan 8.300 nan 0.000 0.454 329 Y N 3.066 123.279 120.300 -0.144 0.000 2.170 329 Y HA -0.371 4.180 4.550 0.000 0.000 0.274 329 Y C 2.149 178.077 175.900 0.047 0.000 1.253 329 Y CA 2.067 60.050 58.100 -0.194 0.000 1.133 329 Y CB -0.723 37.678 38.460 -0.099 0.000 0.941 329 Y HN 0.698 nan 8.280 nan 0.000 0.518 330 G N -0.723 108.143 108.800 0.111 0.000 2.491 330 G HA2 -0.390 3.570 3.960 0.000 0.000 0.218 330 G HA3 -0.390 3.570 3.960 0.000 0.000 0.218 330 G C 1.403 176.347 174.900 0.074 0.000 1.180 330 G CA 1.237 46.367 45.100 0.050 0.000 0.774 330 G HN 0.483 nan 8.290 nan 0.000 0.562 331 D N -0.489 120.032 120.400 0.203 0.000 2.311 331 D HA -0.073 4.567 4.640 0.000 0.000 0.212 331 D C 1.931 178.354 176.300 0.204 0.000 0.972 331 D CA 0.401 54.525 54.000 0.206 0.000 0.887 331 D CB -0.215 40.732 40.800 0.244 0.000 0.915 331 D HN 0.269 nan 8.370 nan 0.000 0.497 332 F N -0.046 119.829 119.950 -0.124 0.000 2.367 332 F HA 0.164 4.692 4.527 0.000 0.000 0.298 332 F C 0.896 176.586 175.800 -0.182 0.000 1.094 332 F CA 0.001 57.908 58.000 -0.154 0.000 1.409 332 F CB -0.259 38.620 39.000 -0.201 0.000 1.064 332 F HN -0.121 nan 8.300 nan 0.000 0.528 333 I N 1.729 122.270 120.570 -0.050 0.000 2.396 333 I HA 0.190 4.360 4.170 0.000 0.000 0.289 333 I C -1.853 174.244 176.117 -0.033 0.000 1.056 333 I CA -2.047 59.208 61.300 -0.075 0.000 1.365 333 I CB -0.076 37.855 38.000 -0.114 0.000 1.407 333 I HN -0.131 nan 8.210 nan 0.000 0.509 334 P HA 0.373 nan 4.420 nan 0.000 0.279 334 P C -1.438 175.858 177.300 -0.007 0.000 1.276 334 P CA -0.656 62.431 63.100 -0.021 0.000 0.801 334 P CB 0.516 32.200 31.700 -0.027 0.000 1.127 335 D N -1.400 118.999 120.400 -0.001 0.000 2.326 335 D HA 0.309 4.950 4.640 0.000 0.000 0.251 335 D C 0.236 176.537 176.300 0.003 0.000 1.023 335 D CA -0.544 53.465 54.000 0.014 0.000 0.966 335 D CB 1.310 42.125 40.800 0.025 0.000 1.156 335 D HN 0.389 nan 8.370 nan 0.000 0.494 336 E N -1.633 118.569 120.200 0.003 0.000 2.614 336 E HA -0.028 4.323 4.350 0.000 0.000 0.201 336 E C 1.300 177.872 176.600 -0.045 0.000 0.889 336 E CA -0.333 56.044 56.400 -0.039 0.000 1.564 336 E CB 0.149 29.799 29.700 -0.083 0.000 1.623 336 E HN 0.421 nan 8.360 nan 0.000 0.898 337 H N 1.632 120.703 119.070 0.002 0.000 2.253 337 H HA -0.001 4.555 4.556 0.000 0.000 0.299 337 H C 0.841 176.169 175.328 0.001 0.000 1.064 337 H CA 0.976 57.026 56.048 0.002 0.000 1.264 337 H CB -0.251 29.513 29.762 0.003 0.000 1.371 337 H HN 0.031 nan 8.280 nan 0.000 0.493 338 L N 3.172 124.490 121.223 0.157 0.000 2.667 338 L HA -0.040 4.300 4.340 0.000 0.000 0.278 338 L C -1.909 174.990 176.870 0.048 0.000 1.217 338 L CA -0.975 53.912 54.840 0.078 0.000 0.935 338 L CB -0.313 41.778 42.059 0.053 0.000 1.193 338 L HN 0.086 nan 8.230 nan 0.000 0.493 339 P HA 0.067 nan 4.420 nan 0.000 0.268 339 P C -0.237 177.071 177.300 0.015 0.000 1.541 339 P CA -0.448 62.666 63.100 0.023 0.000 1.093 339 P CB 0.405 32.118 31.700 0.022 0.000 1.551 340 S N 3.871 119.577 115.700 0.010 0.000 2.673 340 S HA -0.018 4.452 4.470 0.000 0.000 0.308 340 S C -1.280 173.322 174.600 0.004 0.000 1.246 340 S CA -0.598 57.605 58.200 0.005 0.000 1.077 340 S CB -0.388 62.812 63.200 0.000 0.000 0.814 340 S HN 0.242 nan 8.310 nan 0.000 0.503 341 P HA -0.325 nan 4.420 nan 0.000 0.239 341 P C 1.432 178.733 177.300 0.001 0.000 1.080 341 P CA 1.902 65.003 63.100 0.002 0.000 1.012 341 P CB -0.278 31.421 31.700 -0.001 0.000 0.725 342 V N -0.388 119.526 119.914 0.001 0.000 2.332 342 V HA -0.262 3.858 4.120 0.000 0.000 0.248 342 V C 1.957 178.053 176.094 0.003 0.000 1.055 342 V CA 2.439 64.740 62.300 0.001 0.000 1.038 342 V CB -1.131 30.692 31.823 0.000 0.000 0.651 342 V HN 0.177 nan 8.190 nan 0.000 0.450 343 D N 0.412 120.815 120.400 0.004 0.000 2.144 343 D HA -0.089 4.552 4.640 0.000 0.000 0.200 343 D C 2.250 178.554 176.300 0.007 0.000 0.978 343 D CA 1.512 55.516 54.000 0.007 0.000 0.833 343 D CB -0.241 40.564 40.800 0.008 0.000 0.961 343 D HN 0.462 nan 8.370 nan 0.000 0.470 344 A N 1.481 124.305 122.820 0.007 0.000 1.908 344 A HA -0.088 4.232 4.320 0.000 0.000 0.218 344 A C 2.381 179.967 177.584 0.004 0.000 1.181 344 A CA 2.247 54.288 52.037 0.006 0.000 0.627 344 A CB -0.717 18.287 19.000 0.005 0.000 0.818 344 A HN 0.241 nan 8.150 nan 0.000 0.445 345 A N -0.856 121.965 122.820 0.002 0.000 1.883 345 A HA -0.111 4.209 4.320 0.000 0.000 0.217 345 A C 2.323 179.907 177.584 0.000 0.000 1.186 345 A CA 2.449 54.486 52.037 0.001 0.000 0.624 345 A CB -1.443 17.557 19.000 -0.000 0.000 0.822 345 A HN 0.456 nan 8.150 nan 0.000 0.444 346 T N -0.104 114.452 114.554 0.002 0.000 2.555 346 T HA -0.233 4.118 4.350 0.000 0.000 0.264 346 T C 2.038 176.739 174.700 0.002 0.000 1.083 346 T CA 1.920 64.022 62.100 0.003 0.000 1.179 346 T CB -0.467 68.405 68.868 0.006 0.000 0.863 346 T HN 0.474 nan 8.240 nan 0.000 0.412 347 Q N 0.760 120.563 119.800 0.005 0.000 2.242 347 Q HA -0.122 4.219 4.340 0.000 0.000 0.211 347 Q C 2.513 178.515 176.000 0.002 0.000 0.992 347 Q CA 1.619 57.425 55.803 0.005 0.000 0.889 347 Q CB -0.889 27.853 28.738 0.007 0.000 0.913 347 Q HN 0.493 nan 8.270 nan 0.000 0.422 348 S N -0.746 114.955 115.700 0.001 0.000 2.344 348 S HA -0.108 4.362 4.470 0.000 0.000 0.217 348 S C 1.751 176.349 174.600 -0.003 0.000 1.033 348 S CA 1.118 59.318 58.200 -0.001 0.000 1.017 348 S CB -0.327 62.872 63.200 -0.001 0.000 0.941 348 S HN 0.379 nan 8.310 nan 0.000 0.430 349 L N 0.930 122.150 121.223 -0.005 0.000 2.012 349 L HA -0.112 4.228 4.340 0.000 0.000 0.210 349 L C 2.600 179.463 176.870 -0.011 0.000 1.073 349 L CA 1.435 56.270 54.840 -0.009 0.000 0.748 349 L CB -0.525 41.526 42.059 -0.012 0.000 0.891 349 L HN 0.389 nan 8.230 nan 0.000 0.431 350 L N -0.896 120.322 121.223 -0.008 0.000 1.990 350 L HA -0.291 4.049 4.340 0.000 0.000 0.213 350 L C 2.712 179.579 176.870 -0.005 0.000 1.072 350 L CA 1.805 56.640 54.840 -0.007 0.000 0.755 350 L CB -0.176 41.882 42.059 -0.001 0.000 0.889 350 L HN 0.209 nan 8.230 nan 0.000 0.432 351 S N -0.595 115.104 115.700 -0.001 0.000 2.348 351 S HA -0.242 4.228 4.470 0.000 0.000 0.221 351 S C 1.776 176.376 174.600 -0.001 0.000 1.033 351 S CA 1.535 59.735 58.200 0.000 0.000 1.010 351 S CB -0.352 62.849 63.200 0.002 0.000 0.891 351 S HN 0.402 nan 8.310 nan 0.000 0.442 352 E N 1.092 121.290 120.200 -0.003 0.000 2.049 352 E HA -0.148 4.203 4.350 0.000 0.000 0.198 352 E C 2.251 178.848 176.600 -0.005 0.000 1.007 352 E CA 1.282 57.679 56.400 -0.003 0.000 0.809 352 E CB -0.145 29.552 29.700 -0.005 0.000 0.749 352 E HN 0.301 nan 8.360 nan 0.000 0.450 353 E N 0.090 120.284 120.200 -0.010 0.000 2.047 353 E HA -0.134 4.216 4.350 0.000 0.000 0.191 353 E C 2.355 178.949 176.600 -0.010 0.000 0.987 353 E CA 0.695 57.086 56.400 -0.015 0.000 0.799 353 E CB -0.439 29.245 29.700 -0.027 0.000 0.752 353 E HN 0.323 nan 8.360 nan 0.000 0.449 354 L N 0.822 122.040 121.223 -0.008 0.000 2.042 354 L HA -0.197 4.143 4.340 0.000 0.000 0.210 354 L C 2.645 179.519 176.870 0.006 0.000 1.076 354 L CA 1.520 56.359 54.840 -0.002 0.000 0.749 354 L CB -0.481 41.578 42.059 0.000 0.000 0.893 354 L HN 0.218 nan 8.230 nan 0.000 0.432 355 E N 0.807 121.010 120.200 0.005 0.000 2.153 355 E HA -0.233 4.117 4.350 0.000 0.000 0.194 355 E C 2.037 178.644 176.600 0.011 0.000 0.988 355 E CA 1.113 57.518 56.400 0.008 0.000 0.811 355 E CB 0.156 29.859 29.700 0.005 0.000 0.746 355 E HN 0.419 nan 8.360 nan 0.000 0.466 356 K N -0.231 120.175 120.400 0.009 0.000 2.211 356 K HA -0.037 4.283 4.320 0.000 0.000 0.203 356 K C 1.837 178.454 176.600 0.027 0.000 1.050 356 K CA 0.950 57.245 56.287 0.014 0.000 0.945 356 K CB 0.110 32.615 32.500 0.007 0.000 0.732 356 K HN 0.113 nan 8.250 nan 0.000 0.451 357 A N 0.606 123.444 122.820 0.030 0.000 2.095 357 A HA 0.071 4.391 4.320 0.000 0.000 0.212 357 A C 1.891 179.505 177.584 0.051 0.000 1.162 357 A CA 0.188 52.259 52.037 0.056 0.000 0.753 357 A CB -0.162 18.866 19.000 0.047 0.000 0.840 357 A HN 0.236 nan 8.150 nan 0.000 0.468 358 L N 0.423 121.664 121.223 0.031 0.000 2.217 358 L HA -0.093 4.247 4.340 0.000 0.000 0.211 358 L C 2.540 179.422 176.870 0.020 0.000 1.107 358 L CA 1.816 56.671 54.840 0.025 0.000 0.783 358 L CB -0.089 41.980 42.059 0.017 0.000 0.919 358 L HN 0.481 nan 8.230 nan 0.000 0.442 359 S N -1.494 114.218 115.700 0.019 0.000 2.461 359 S HA -0.021 4.449 4.470 0.000 0.000 0.228 359 S C 1.421 176.029 174.600 0.013 0.000 1.005 359 S CA 0.205 58.413 58.200 0.014 0.000 0.942 359 S CB -0.218 62.990 63.200 0.013 0.000 0.776 359 S HN 0.283 nan 8.310 nan 0.000 0.514 360 K N 1.317 121.729 120.400 0.021 0.000 2.596 360 K HA 0.383 4.703 4.320 0.000 0.000 0.211 360 K C -0.535 176.060 176.600 -0.008 0.000 1.046 360 K CA -0.074 56.219 56.287 0.011 0.000 1.202 360 K CB -0.175 32.345 32.500 0.032 0.000 0.925 360 K HN 0.319 nan 8.250 nan 0.000 0.486 361 L N 0.664 121.886 121.223 -0.002 0.000 2.370 361 L HA 0.236 4.576 4.340 0.000 0.000 0.266 361 L C 0.145 177.011 176.870 -0.006 0.000 1.002 361 L CA -0.531 54.306 54.840 -0.006 0.000 0.818 361 L CB 2.102 44.167 42.059 0.010 0.000 1.325 361 L HN 0.039 nan 8.230 nan 0.000 0.418 362 S N 2.779 118.473 115.700 -0.010 0.000 2.506 362 S HA 0.009 4.480 4.470 0.000 0.000 0.291 362 S C 1.176 175.775 174.600 -0.001 0.000 1.230 362 S CA 0.079 58.275 58.200 -0.007 0.000 1.107 362 S CB 0.151 63.346 63.200 -0.008 0.000 0.942 362 S HN 0.711 nan 8.310 nan 0.000 0.502 363 E N 5.845 126.045 120.200 -0.000 0.000 2.026 363 E HA -0.309 4.041 4.350 0.000 0.000 0.206 363 E C 1.678 178.279 176.600 0.003 0.000 1.028 363 E CA 1.833 58.234 56.400 0.002 0.000 0.845 363 E CB -0.416 29.285 29.700 0.002 0.000 0.772 363 E HN 0.900 nan 8.360 nan 0.000 0.462 364 R N -0.068 120.433 120.500 0.002 0.000 2.402 364 R HA -0.250 4.090 4.340 0.000 0.000 0.201 364 R C 2.250 178.552 176.300 0.004 0.000 1.053 364 R CA 2.609 58.710 56.100 0.002 0.000 0.698 364 R CB -0.690 29.611 30.300 0.001 0.000 0.892 364 R HN 0.216 nan 8.270 nan 0.000 0.355 365 E N -0.821 119.382 120.200 0.004 0.000 2.489 365 E HA 0.127 4.478 4.350 0.000 0.000 0.193 365 E C 1.086 177.692 176.600 0.009 0.000 1.057 365 E CA 0.628 57.032 56.400 0.006 0.000 0.866 365 E CB 0.586 30.289 29.700 0.006 0.000 0.916 365 E HN 0.466 nan 8.360 nan 0.000 0.500 366 A N 0.098 122.924 122.820 0.009 0.000 1.911 366 A HA 0.012 4.332 4.320 0.000 0.000 0.212 366 A C 1.826 179.418 177.584 0.012 0.000 1.189 366 A CA 0.594 52.639 52.037 0.012 0.000 0.639 366 A CB 0.011 19.019 19.000 0.012 0.000 0.839 366 A HN 0.113 nan 8.150 nan 0.000 0.449 367 M N -0.264 119.341 119.600 0.009 0.000 2.288 367 M HA -0.010 4.470 4.480 0.000 0.000 0.266 367 M C 2.143 178.448 176.300 0.009 0.000 1.072 367 M CA 0.908 56.213 55.300 0.009 0.000 1.132 367 M CB -1.181 31.423 32.600 0.007 0.000 1.386 367 M HN 0.205 nan 8.290 nan 0.000 0.432 368 V N 1.133 121.051 119.914 0.008 0.000 2.233 368 V HA -0.279 3.841 4.120 0.000 0.000 0.247 368 V C 2.494 178.593 176.094 0.009 0.000 1.050 368 V CA 1.800 64.105 62.300 0.008 0.000 1.010 368 V CB -0.674 31.153 31.823 0.007 0.000 0.637 368 V HN 0.373 nan 8.190 nan 0.000 0.444 369 L N 0.152 121.381 121.223 0.011 0.000 2.156 369 L HA -0.150 4.191 4.340 0.000 0.000 0.208 369 L C 2.503 179.380 176.870 0.013 0.000 1.095 369 L CA 1.769 56.616 54.840 0.012 0.000 0.770 369 L CB -0.720 41.348 42.059 0.014 0.000 0.914 369 L HN 0.424 nan 8.230 nan 0.000 0.439 370 K N 0.860 121.268 120.400 0.013 0.000 2.097 370 K HA -0.137 4.183 4.320 0.000 0.000 0.206 370 K C 1.743 178.350 176.600 0.011 0.000 1.049 370 K CA 1.745 58.040 56.287 0.013 0.000 0.933 370 K CB -0.490 32.018 32.500 0.014 0.000 0.717 370 K HN 0.227 nan 8.250 nan 0.000 0.442 371 L N -0.248 120.981 121.223 0.010 0.000 2.202 371 L HA 0.177 4.517 4.340 0.000 0.000 0.205 371 L C 2.692 179.567 176.870 0.009 0.000 1.083 371 L CA 0.599 55.444 54.840 0.009 0.000 0.790 371 L CB -0.267 41.796 42.059 0.008 0.000 0.942 371 L HN 0.129 nan 8.230 nan 0.000 0.452 372 R N 0.323 120.828 120.500 0.009 0.000 2.115 372 R HA -0.087 4.253 4.340 0.000 0.000 0.230 372 R C 2.149 178.454 176.300 0.009 0.000 1.111 372 R CA 1.375 57.480 56.100 0.008 0.000 0.976 372 R CB -0.016 30.289 30.300 0.008 0.000 0.870 372 R HN 0.040 nan 8.270 nan 0.000 0.445 373 K N -1.342 119.065 120.400 0.010 0.000 2.044 373 K HA 0.171 4.491 4.320 0.000 0.000 0.204 373 K C 1.745 178.351 176.600 0.011 0.000 1.045 373 K CA 1.555 57.849 56.287 0.011 0.000 0.951 373 K CB -0.451 32.057 32.500 0.013 0.000 0.738 373 K HN 0.324 nan 8.250 nan 0.000 0.443 374 G N -0.086 108.721 108.800 0.011 0.000 3.126 374 G HA2 0.066 4.026 3.960 0.000 0.000 0.224 374 G HA3 0.066 4.026 3.960 0.000 0.000 0.224 374 G C 1.200 176.106 174.900 0.011 0.000 1.142 374 G CA -0.073 45.034 45.100 0.011 0.000 0.759 374 G HN 0.090 nan 8.290 nan 0.000 0.550 375 L N -0.730 120.499 121.223 0.010 0.000 2.609 375 L HA 0.525 4.865 4.340 0.000 0.000 0.230 375 L C 1.925 178.800 176.870 0.008 0.000 1.064 375 L CA 0.595 55.440 54.840 0.009 0.000 0.873 375 L CB 0.342 42.406 42.059 0.008 0.000 1.139 375 L HN 0.158 nan 8.230 nan 0.000 0.490 376 I N -2.145 118.429 120.570 0.008 0.000 3.623 376 I HA 0.266 4.436 4.170 0.000 0.000 0.253 376 I C -0.567 175.555 176.117 0.008 0.000 1.144 376 I CA -0.120 61.185 61.300 0.007 0.000 1.461 376 I CB 0.773 38.777 38.000 0.006 0.000 1.575 376 I HN -0.034 nan 8.210 nan 0.000 0.445 377 D N 0.359 120.764 120.400 0.007 0.000 2.614 377 D HA 0.436 5.076 4.640 0.000 0.000 0.203 377 D C -0.182 176.123 176.300 0.007 0.000 1.312 377 D CA 0.633 54.638 54.000 0.007 0.000 0.889 377 D CB 1.064 41.868 40.800 0.006 0.000 1.615 377 D HN 0.531 nan 8.370 nan 0.000 0.567 385 E N 0.476 120.679 120.200 0.005 0.000 2.021 385 E HA -0.037 4.314 4.350 0.000 0.000 0.200 385 E C 2.552 179.154 176.600 0.005 0.000 1.015 385 E CA 3.345 59.748 56.400 0.005 0.000 0.824 385 E CB -1.292 28.411 29.700 0.005 0.000 0.762 385 E HN 1.830 nan 8.360 nan 0.000 0.454 386 V N 0.779 120.696 119.914 0.004 0.000 2.287 386 V HA 0.102 4.222 4.120 0.000 0.000 0.248 386 V C 2.781 178.877 176.094 0.003 0.000 1.053 386 V CA 2.932 65.234 62.300 0.003 0.000 1.027 386 V CB -1.073 30.752 31.823 0.003 0.000 0.646 386 V HN 0.597 nan 8.190 nan 0.000 0.447 387 G N -1.367 107.435 108.800 0.003 0.000 3.026 387 G HA2 0.303 4.263 3.960 0.000 0.000 0.208 387 G HA3 0.303 4.263 3.960 0.000 0.000 0.208 387 G C 1.356 176.258 174.900 0.004 0.000 1.169 387 G CA 1.137 46.239 45.100 0.003 0.000 0.788 387 G HN 0.941 nan 8.290 nan 0.000 0.533 388 A N -0.119 122.703 122.820 0.004 0.000 1.911 388 A HA 0.583 4.903 4.320 0.000 0.000 0.212 388 A C 1.249 178.835 177.584 0.005 0.000 1.189 388 A CA 0.766 52.806 52.037 0.005 0.000 0.639 388 A CB -0.371 18.633 19.000 0.006 0.000 0.839 388 A HN 0.624 nan 8.150 nan 0.000 0.449 389 F N -1.885 118.068 119.950 0.004 0.000 2.375 389 F HA 0.515 5.042 4.527 0.000 0.000 0.333 389 F C 1.504 177.306 175.800 0.003 0.000 1.104 389 F CA -1.211 56.791 58.000 0.004 0.000 1.149 389 F CB -0.914 38.088 39.000 0.003 0.000 1.190 389 F HN 0.559 nan 8.300 nan 0.000 0.533 390 F N 1.056 121.007 119.950 0.003 0.000 1.991 390 F HA 0.189 4.716 4.527 0.000 0.000 0.298 390 F C 2.180 177.981 175.800 0.002 0.000 1.225 390 F CA 2.597 60.598 58.000 0.002 0.000 1.187 390 F CB -1.197 37.804 39.000 0.002 0.000 0.954 390 F HN 0.912 nan 8.300 nan 0.000 0.510 391 G N -0.874 107.927 108.800 0.001 0.000 2.724 391 G HA2 0.353 4.314 3.960 0.000 0.000 0.205 391 G HA3 0.353 4.314 3.960 0.000 0.000 0.205 391 G C 0.454 175.355 174.900 0.001 0.000 1.112 391 G CA 0.702 45.803 45.100 0.001 0.000 0.793 391 G HN 0.688 nan 8.290 nan 0.000 0.526 392 V N 3.126 123.040 119.914 0.001 0.000 2.529 392 V HA 0.219 4.339 4.120 0.000 0.000 0.292 392 V C 0.915 177.009 176.094 0.001 0.000 1.028 392 V CA -0.386 61.915 62.300 0.001 0.000 1.074 392 V CB 0.178 32.001 31.823 0.001 0.000 0.958 392 V HN 0.190 nan 8.190 nan 0.000 0.481 393 T N 4.289 118.844 114.554 0.001 0.000 2.640 393 T HA 0.054 4.404 4.350 0.000 0.000 0.316 393 T C 1.422 176.123 174.700 0.002 0.000 1.036 393 T CA -0.157 61.944 62.100 0.001 0.000 1.009 393 T CB 0.429 69.297 68.868 0.001 0.000 1.017 393 T HN 0.754 nan 8.240 nan 0.000 0.530 394 R N 0.300 120.801 120.500 0.002 0.000 2.117 394 R HA -0.172 4.168 4.340 0.000 0.000 0.243 394 R C 2.178 178.479 176.300 0.002 0.000 1.143 394 R CA 1.768 57.870 56.100 0.002 0.000 0.968 394 R CB -0.223 30.078 30.300 0.002 0.000 0.863 394 R HN 0.616 nan 8.270 nan 0.000 0.444 395 E N 0.149 120.350 120.200 0.001 0.000 2.150 395 E HA -0.159 4.191 4.350 0.000 0.000 0.193 395 E C 1.819 178.419 176.600 0.000 0.000 0.985 395 E CA 1.193 57.594 56.400 0.001 0.000 0.814 395 E CB 0.048 29.748 29.700 -0.000 0.000 0.752 395 E HN 0.159 nan 8.360 nan 0.000 0.466 396 R N -0.756 119.744 120.500 0.000 0.000 2.200 396 R HA 0.213 4.553 4.340 0.000 0.000 0.208 396 R C 1.872 178.173 176.300 0.001 0.000 1.033 396 R CA 0.430 56.530 56.100 0.000 0.000 1.000 396 R CB -0.001 30.299 30.300 -0.000 0.000 0.906 396 R HN 0.224 nan 8.270 nan 0.000 0.462 397 I N 0.027 120.598 120.570 0.002 0.000 2.141 397 I HA -0.224 3.946 4.170 0.000 0.000 0.236 397 I C 2.528 178.648 176.117 0.005 0.000 1.071 397 I CA 1.004 62.306 61.300 0.004 0.000 1.345 397 I CB -0.350 37.652 38.000 0.005 0.000 1.066 397 I HN 0.115 nan 8.210 nan 0.000 0.406 398 R N 1.357 121.860 120.500 0.005 0.000 2.139 398 R HA -0.252 4.089 4.340 0.000 0.000 0.243 398 R C 2.051 178.354 176.300 0.005 0.000 1.145 398 R CA 1.832 57.935 56.100 0.006 0.000 0.976 398 R CB -0.489 29.814 30.300 0.005 0.000 0.866 398 R HN 0.524 nan 8.270 nan 0.000 0.449 399 Q N 0.429 120.231 119.800 0.003 0.000 1.917 399 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 399 Q C 2.238 178.238 176.000 0.001 0.000 0.988 399 Q CA 2.192 57.996 55.803 0.000 0.000 0.851 399 Q CB -0.178 28.559 28.738 -0.001 0.000 0.916 399 Q HN 0.464 nan 8.270 nan 0.000 0.424 400 I N 0.547 121.118 120.570 0.002 0.000 2.439 400 I HA -0.181 3.990 4.170 0.000 0.000 0.251 400 I C 2.507 178.628 176.117 0.008 0.000 1.139 400 I CA 0.984 62.285 61.300 0.003 0.000 1.438 400 I CB -0.388 37.612 38.000 0.001 0.000 1.085 400 I HN 0.428 nan 8.210 nan 0.000 0.427 401 E N 1.613 121.819 120.200 0.010 0.000 2.051 401 E HA -0.236 4.114 4.350 0.000 0.000 0.192 401 E C 1.650 178.261 176.600 0.019 0.000 0.991 401 E CA 1.452 57.861 56.400 0.015 0.000 0.799 401 E CB 0.081 29.789 29.700 0.014 0.000 0.748 401 E HN 0.466 nan 8.360 nan 0.000 0.449 402 N N -0.191 118.519 118.700 0.016 0.000 2.424 402 N HA -0.021 4.719 4.740 0.000 0.000 0.178 402 N C 1.253 176.774 175.510 0.018 0.000 1.060 402 N CA 0.418 53.480 53.050 0.020 0.000 0.901 402 N CB 0.301 38.796 38.487 0.014 0.000 0.979 402 N HN 0.085 nan 8.380 nan 0.000 0.451 403 K N 0.609 121.015 120.400 0.011 0.000 2.276 403 K HA 0.265 4.585 4.320 0.000 0.000 0.198 403 K C 1.693 178.299 176.600 0.011 0.000 1.052 403 K CA 0.236 56.525 56.287 0.005 0.000 0.984 403 K CB 0.166 32.663 32.500 -0.004 0.000 0.836 403 K HN 0.028 nan 8.250 nan 0.000 0.490 404 A N 1.165 123.993 122.820 0.014 0.000 1.903 404 A HA 0.019 4.339 4.320 0.000 0.000 0.213 404 A C 2.165 179.774 177.584 0.041 0.000 1.185 404 A CA 0.638 52.685 52.037 0.016 0.000 0.628 404 A CB -0.467 18.539 19.000 0.010 0.000 0.830 404 A HN 0.157 nan 8.150 nan 0.000 0.446 405 L N -0.900 120.352 121.223 0.047 0.000 2.141 405 L HA -0.116 4.224 4.340 0.000 0.000 0.209 405 L C 2.724 179.654 176.870 0.100 0.000 1.094 405 L CA 1.065 55.945 54.840 0.066 0.000 0.763 405 L CB -0.141 41.949 42.059 0.053 0.000 0.908 405 L HN 0.341 nan 8.230 nan 0.000 0.437 406 R N -1.042 119.516 120.500 0.097 0.000 2.100 406 R HA -0.084 4.257 4.340 0.000 0.000 0.220 406 R C 2.126 178.536 176.300 0.183 0.000 1.091 406 R CA 0.581 56.769 56.100 0.146 0.000 0.986 406 R CB 0.028 30.371 30.300 0.072 0.000 0.888 406 R HN 0.040 nan 8.270 nan 0.000 0.444 407 K N 1.022 121.485 120.400 0.106 0.000 2.211 407 K HA -0.069 4.251 4.320 0.000 0.000 0.203 407 K C 1.822 178.534 176.600 0.187 0.000 1.050 407 K CA 0.741 57.087 56.287 0.099 0.000 0.945 407 K CB -0.192 32.313 32.500 0.009 0.000 0.732 407 K HN 0.092 nan 8.250 nan 0.000 0.451 408 L N 1.101 122.438 121.223 0.189 0.000 2.044 408 L HA -0.164 4.176 4.340 0.000 0.000 0.205 408 L C 2.100 179.145 176.870 0.291 0.000 1.075 408 L CA 1.466 56.483 54.840 0.296 0.000 0.747 408 L CB -0.330 41.828 42.059 0.165 0.000 0.903 408 L HN 0.147 nan 8.230 nan 0.000 0.435 409 K N -1.613 118.899 120.400 0.186 0.000 2.148 409 K HA -0.227 4.093 4.320 0.000 0.000 0.204 409 K C 1.798 178.402 176.600 0.005 0.000 1.050 409 K CA 1.698 58.030 56.287 0.076 0.000 0.942 409 K CB -0.572 31.984 32.500 0.094 0.000 0.724 409 K HN 0.313 nan 8.250 nan 0.000 0.446 410 Y N 1.613 121.959 120.300 0.077 0.000 2.397 410 Y HA -0.059 4.491 4.550 0.000 0.000 0.292 410 Y C 2.581 178.525 175.900 0.074 0.000 1.115 410 Y CA 1.242 59.376 58.100 0.056 0.000 1.208 410 Y CB -0.046 38.447 38.460 0.054 0.000 1.046 410 Y HN 0.352 nan 8.280 nan 0.000 0.552 411 H N -1.288 117.845 119.070 0.105 0.000 2.529 411 H HA 0.019 4.576 4.556 0.000 0.000 0.277 411 H C 0.948 176.274 175.328 -0.003 0.000 0.999 411 H CA 1.176 57.254 56.048 0.049 0.000 1.256 411 H CB 0.067 29.853 29.762 0.041 0.000 1.402 411 H HN 0.251 nan 8.280 nan 0.000 0.566 412 E N 0.887 120.805 120.200 -0.470 0.000 2.371 412 E HA 0.030 4.380 4.350 0.000 0.000 0.194 412 E C 1.981 178.422 176.600 -0.265 0.000 1.012 412 E CA 0.325 56.464 56.400 -0.435 0.000 0.860 412 E CB 0.297 29.783 29.700 -0.356 0.000 0.811 412 E HN 0.447 nan 8.360 nan 0.000 0.502 413 S N 0.729 116.287 115.700 -0.237 0.000 2.414 413 S HA -0.017 4.454 4.470 0.000 0.000 0.227 413 S C 1.775 176.286 174.600 -0.150 0.000 1.022 413 S CA 0.429 58.478 58.200 -0.252 0.000 0.958 413 S CB 0.253 63.201 63.200 -0.420 0.000 0.797 413 S HN 0.144 nan 8.310 nan 0.000 0.493 414 R N 1.716 122.161 120.500 -0.092 0.000 2.089 414 R HA 0.042 4.382 4.340 0.000 0.000 0.222 414 R C 0.794 177.053 176.300 -0.069 0.000 1.151 414 R CA 1.073 57.147 56.100 -0.043 0.000 0.908 414 R CB -1.646 28.662 30.300 0.013 0.000 0.813 414 R HN 0.229 nan 8.270 nan 0.000 0.440 415 T N 3.991 118.492 114.554 -0.088 0.000 3.455 415 T HA 0.144 4.494 4.350 0.000 0.000 0.286 415 T C 0.261 174.884 174.700 -0.129 0.000 1.157 415 T CA -0.240 61.806 62.100 -0.091 0.000 1.090 415 T CB 0.057 68.880 68.868 -0.076 0.000 1.112 415 T HN -0.041 nan 8.240 nan 0.000 0.779 416 R N 3.197 123.625 120.500 -0.120 0.000 2.586 416 R HA 0.050 4.390 4.340 0.000 0.000 0.346 416 R C 0.900 177.120 176.300 -0.133 0.000 1.044 416 R CA 0.377 56.392 56.100 -0.142 0.000 1.004 416 R CB -0.064 30.157 30.300 -0.130 0.000 0.968 416 R HN 0.691 nan 8.270 nan 0.000 0.438 417 K N 1.222 121.533 120.400 -0.148 0.000 2.424 417 K HA 0.096 4.416 4.320 0.000 0.000 0.198 417 K C 1.120 177.638 176.600 -0.137 0.000 1.190 417 K CA 0.021 56.234 56.287 -0.123 0.000 0.935 417 K CB 0.387 32.822 32.500 -0.108 0.000 1.087 417 K HN 0.071 nan 8.250 nan 0.000 0.524 418 L N 0.944 122.064 121.223 -0.171 0.000 2.515 418 L HA 0.198 4.538 4.340 0.000 0.000 0.223 418 L C 2.087 178.778 176.870 -0.299 0.000 1.079 418 L CA 0.642 55.373 54.840 -0.182 0.000 0.857 418 L CB -0.194 41.776 42.059 -0.149 0.000 1.050 418 L HN -0.011 nan 8.230 nan 0.000 0.476 419 R N 1.623 121.912 120.500 -0.352 0.000 2.168 419 R HA -0.238 4.102 4.340 0.000 0.000 0.242 419 R C -0.031 175.744 176.300 -0.875 0.000 1.123 419 R CA 1.904 57.672 56.100 -0.554 0.000 0.928 419 R CB -1.275 28.802 30.300 -0.373 0.000 0.873 419 R HN 0.260 nan 8.270 nan 0.000 0.434 420 D N 1.183 121.295 120.400 -0.481 0.000 2.422 420 D HA 0.018 4.658 4.640 0.000 0.000 0.263 420 D C -0.592 175.555 176.300 -0.254 0.000 1.334 420 D CA 0.311 54.118 54.000 -0.322 0.000 1.105 420 D CB -0.633 40.091 40.800 -0.127 0.000 1.107 420 D HN 0.172 nan 8.370 nan 0.000 0.522 421 F N 1.567 121.500 119.950 -0.028 0.000 2.332 421 F HA -0.129 4.398 4.527 0.000 0.000 0.390 421 F C 1.491 177.279 175.800 -0.020 0.000 1.004 421 F CA -0.101 57.884 58.000 -0.024 0.000 0.990 421 F CB -0.374 38.613 39.000 -0.022 0.000 0.867 421 F HN 0.394 nan 8.300 nan 0.000 0.519 422 L N 1.301 122.571 121.223 0.078 0.000 2.642 422 L HA -0.105 4.236 4.340 0.000 0.000 0.236 422 L C 0.981 177.893 176.870 0.070 0.000 1.169 422 L CA 1.007 55.877 54.840 0.050 0.000 0.851 422 L CB -0.435 41.633 42.059 0.016 0.000 0.968 422 L HN 0.684 nan 8.230 nan 0.000 0.453 423 D N 0.000 120.468 120.400 0.114 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 54.050 54.000 0.083 0.000 0.868 423 D CB 0.000 40.835 40.800 0.058 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683