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 1ksw_1_A DATA FIRST_RESID 84 DATA SEQUENCE TTFVALYDYE SRTETDLSFK KGERLQIVNN TEGDWWLAHS LSTGQTGYIP DATA SEQUENCE SNYVAPSDSI QAEEWYFGKI TRRESERLLL NAENPRGTFL VRESETTKGA DATA SEQUENCE YCLSVSDFDN AKGLNVKHYK IRKLDSGGFY ITSRTQFNSL QQLVAYYSKH DATA SEQUENCE ADGLCHRLTT VCPTSKPQTQ GLAKDAWEIP RESLRLEVKL GQGCFGEVWM DATA SEQUENCE GTWNGTTRVA IKTLKPGTMS PEAFLQEAQV MKKLRHEKLV QLYAVVSEEP DATA SEQUENCE IYIVGEYMSK GSLLDFLKGE TGKYLRLPQL VDMAAQIASG MAYVERMNYV DATA SEQUENCE HRDLRAANIL VGENLVCKVA DFGLARLIED NEYTARQGAK FPIKWTAPEA DATA SEQUENCE ALYGRFTIKS DVWSFGILLT ELTTKGRVPY PGMVNREVLD QVERGYRMPC DATA SEQUENCE PPECPESLHD LMCQCWRKEP EERPTFEYLQ AFLEDYFTST EPQXQPGENL 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 84 T HA 0.000 nan 4.350 nan 0.000 0.228 84 T C 0.000 174.657 174.700 -0.072 0.000 1.109 84 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 84 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 85 T N 1.100 115.610 114.554 -0.073 0.000 2.868 85 T HA 0.692 5.046 4.350 0.005 0.000 0.292 85 T C -0.450 174.186 174.700 -0.108 0.000 1.028 85 T CA -0.361 61.739 62.100 -0.001 0.000 1.059 85 T CB 0.636 69.498 68.868 -0.011 0.000 0.991 85 T HN 0.133 nan 8.240 nan 0.000 0.531 86 F N 0.197 120.120 119.950 -0.045 0.000 2.507 86 F HA 0.630 5.160 4.527 0.005 0.000 0.327 86 F C 0.130 175.884 175.800 -0.077 0.000 1.068 86 F CA -1.078 56.898 58.000 -0.041 0.000 0.965 86 F CB 2.021 41.021 39.000 0.000 0.000 1.192 86 F HN 0.500 nan 8.300 nan 0.000 0.476 87 V N 2.324 122.284 119.914 0.077 0.000 2.555 87 V HA 0.791 4.914 4.120 0.005 0.000 0.302 87 V C -0.636 175.434 176.094 -0.039 0.000 1.038 87 V CA -0.833 61.458 62.300 -0.015 0.000 0.887 87 V CB 1.430 33.218 31.823 -0.059 0.000 0.991 87 V HN 0.900 nan 8.190 nan 0.000 0.434 88 A N 6.569 129.349 122.820 -0.066 0.000 2.438 88 A HA 0.392 4.715 4.320 0.005 0.000 0.280 88 A C 0.865 178.417 177.584 -0.053 0.000 1.160 88 A CA -0.079 51.944 52.037 -0.024 0.000 0.821 88 A CB -0.050 19.036 19.000 0.143 0.000 1.101 88 A HN 1.005 nan 8.150 nan 0.000 0.515 89 L N 1.855 122.972 121.223 -0.177 0.000 2.217 89 L HA -0.001 4.343 4.340 0.005 0.000 0.211 89 L C -0.026 176.360 176.870 -0.806 0.000 1.107 89 L CA 0.941 55.440 54.840 -0.568 0.000 0.783 89 L CB -0.438 41.121 42.059 -0.833 0.000 0.919 89 L HN 0.768 nan 8.230 nan 0.000 0.442 90 Y N -2.283 117.991 120.300 -0.043 0.000 2.638 90 Y HA 0.352 4.905 4.550 0.005 0.000 0.339 90 Y C -0.088 175.893 175.900 0.136 0.000 1.084 90 Y CA -1.637 56.416 58.100 -0.077 0.000 1.068 90 Y CB 0.617 38.816 38.460 -0.435 0.000 1.294 90 Y HN -0.222 nan 8.280 nan 0.000 0.480 91 D N -0.029 120.517 120.400 0.243 0.000 2.377 91 D HA 0.152 4.795 4.640 0.005 0.000 0.245 91 D C -1.443 174.918 176.300 0.101 0.000 1.196 91 D CA 0.361 54.436 54.000 0.125 0.000 0.962 91 D CB 1.310 42.147 40.800 0.061 0.000 1.127 91 D HN 0.556 nan 8.370 nan 0.000 0.471 92 Y N 0.292 120.352 120.300 -0.401 0.000 2.275 92 Y HA 0.085 4.639 4.550 0.005 0.000 0.319 92 Y C -0.768 174.917 175.900 -0.358 0.000 1.204 92 Y CA -0.680 57.163 58.100 -0.428 0.000 1.136 92 Y CB 0.898 38.875 38.460 -0.806 0.000 1.228 92 Y HN 0.106 nan 8.280 nan 0.000 0.413 93 E N 2.590 122.266 120.200 -0.873 0.000 2.390 93 E HA 0.090 4.443 4.350 0.005 0.000 0.261 93 E C -0.473 175.653 176.600 -0.790 0.000 1.076 93 E CA 0.010 56.025 56.400 -0.642 0.000 0.905 93 E CB 1.649 31.106 29.700 -0.406 0.000 0.984 93 E HN 0.574 nan 8.360 nan 0.000 0.427 94 S N 2.811 118.314 115.700 -0.329 0.000 2.455 94 S HA 0.111 4.584 4.470 0.005 0.000 0.278 94 S C 0.971 175.499 174.600 -0.119 0.000 1.216 94 S CA -0.145 57.978 58.200 -0.128 0.000 1.055 94 S CB 0.181 63.372 63.200 -0.015 0.000 0.939 94 S HN 0.390 nan 8.310 nan 0.000 0.494 95 R N 2.208 122.697 120.500 -0.018 0.000 2.128 95 R HA 0.104 4.448 4.340 0.005 0.000 0.211 95 R C 1.166 177.432 176.300 -0.055 0.000 1.067 95 R CA 0.971 57.060 56.100 -0.018 0.000 1.010 95 R CB -0.072 30.332 30.300 0.173 0.000 0.922 95 R HN 0.773 nan 8.270 nan 0.000 0.457 96 T N -2.440 112.142 114.554 0.047 0.000 2.841 96 T HA 0.210 4.563 4.350 0.005 0.000 0.276 96 T C 0.733 175.454 174.700 0.035 0.000 1.003 96 T CA -0.767 61.342 62.100 0.014 0.000 0.995 96 T CB 2.006 70.915 68.868 0.069 0.000 1.260 96 T HN -0.128 nan 8.240 nan 0.000 0.581 97 E N -0.291 119.925 120.200 0.028 0.000 2.435 97 E HA 0.066 4.419 4.350 0.005 0.000 0.195 97 E C 1.522 178.169 176.600 0.077 0.000 1.029 97 E CA 1.141 57.563 56.400 0.036 0.000 0.865 97 E CB -0.184 29.527 29.700 0.019 0.000 0.833 97 E HN 0.833 nan 8.360 nan 0.000 0.510 98 T N -1.777 112.849 114.554 0.119 0.000 3.040 98 T HA 0.112 4.465 4.350 0.005 0.000 0.266 98 T C 0.232 175.095 174.700 0.271 0.000 1.005 98 T CA -0.214 61.995 62.100 0.180 0.000 0.906 98 T CB -0.063 68.930 68.868 0.208 0.000 1.082 98 T HN 0.055 nan 8.240 nan 0.000 0.531 99 D N 1.747 122.312 120.400 0.274 0.000 2.539 99 D HA 0.558 5.201 4.640 0.005 0.000 0.280 99 D C -0.407 176.080 176.300 0.312 0.000 1.208 99 D CA -1.112 53.114 54.000 0.377 0.000 1.088 99 D CB 0.659 41.752 40.800 0.489 0.000 1.149 99 D HN 0.199 nan 8.370 nan 0.000 0.596 100 L N -0.507 120.952 121.223 0.394 0.000 2.504 100 L HA 0.435 4.778 4.340 0.005 0.000 0.265 100 L C -0.949 176.219 176.870 0.497 0.000 0.975 100 L CA -0.297 54.760 54.840 0.362 0.000 0.864 100 L CB 1.609 43.849 42.059 0.301 0.000 1.212 100 L HN 0.347 nan 8.230 nan 0.000 0.416 101 S N 3.803 119.695 115.700 0.319 0.000 2.587 101 S HA 0.748 5.221 4.470 0.005 0.000 0.260 101 S C -0.502 174.289 174.600 0.318 0.000 1.353 101 S CA 0.489 58.794 58.200 0.175 0.000 0.995 101 S CB 0.309 63.533 63.200 0.040 0.000 0.912 101 S HN 0.727 nan 8.310 nan 0.000 0.568 102 F N -1.933 118.136 119.950 0.199 0.000 2.878 102 F HA 0.692 5.222 4.527 0.005 0.000 0.322 102 F C -1.245 174.642 175.800 0.145 0.000 1.154 102 F CA -1.486 56.608 58.000 0.157 0.000 0.896 102 F CB 0.803 39.898 39.000 0.159 0.000 1.313 102 F HN 0.427 nan 8.300 nan 0.000 0.451 103 K N 1.670 122.294 120.400 0.375 0.000 2.221 103 K HA 0.480 4.803 4.320 0.005 0.000 0.243 103 K C -0.883 175.880 176.600 0.272 0.000 0.968 103 K CA -0.771 55.656 56.287 0.235 0.000 0.846 103 K CB 1.851 34.434 32.500 0.138 0.000 1.141 103 K HN 0.844 nan 8.250 nan 0.000 0.434 104 K N 1.351 121.852 120.400 0.169 0.000 2.485 104 K HA 0.144 4.467 4.320 0.005 0.000 0.277 104 K C 0.488 177.120 176.600 0.053 0.000 0.990 104 K CA 1.526 57.865 56.287 0.087 0.000 0.994 104 K CB -0.128 32.376 32.500 0.006 0.000 0.906 104 K HN 0.800 nan 8.250 nan 0.000 0.488 105 G N 2.557 111.363 108.800 0.011 0.000 2.268 105 G HA2 -0.327 3.637 3.960 0.005 0.000 0.240 105 G HA3 -0.327 3.637 3.960 0.005 0.000 0.240 105 G C 0.011 174.918 174.900 0.013 0.000 1.010 105 G CA 0.384 45.481 45.100 -0.004 0.000 0.618 105 G HN 0.728 nan 8.290 nan 0.000 0.516 106 E N 1.237 121.469 120.200 0.054 0.000 2.366 106 E HA 0.433 4.786 4.350 0.005 0.000 0.266 106 E C 0.673 177.268 176.600 -0.009 0.000 1.015 106 E CA -0.423 56.006 56.400 0.048 0.000 0.906 106 E CB 0.264 30.041 29.700 0.127 0.000 0.979 106 E HN 0.436 nan 8.360 nan 0.000 0.443 107 R N 3.580 124.071 120.500 -0.014 0.000 2.390 107 R HA 0.414 4.757 4.340 0.005 0.000 0.291 107 R C -0.689 175.591 176.300 -0.033 0.000 1.070 107 R CA -0.196 55.891 56.100 -0.022 0.000 1.014 107 R CB 0.652 30.940 30.300 -0.021 0.000 1.007 107 R HN 0.460 nan 8.270 nan 0.000 0.466 108 L N 2.175 123.394 121.223 -0.006 0.000 2.410 108 L HA 0.325 4.668 4.340 0.005 0.000 0.270 108 L C -0.688 176.233 176.870 0.085 0.000 0.983 108 L CA -1.086 53.748 54.840 -0.010 0.000 0.822 108 L CB 2.120 44.121 42.059 -0.096 0.000 1.285 108 L HN 0.351 nan 8.230 nan 0.000 0.409 109 Q N 2.795 122.626 119.800 0.051 0.000 2.294 109 Q HA 0.371 4.714 4.340 0.005 0.000 0.257 109 Q C -0.633 175.416 176.000 0.081 0.000 0.955 109 Q CA -0.146 55.715 55.803 0.096 0.000 0.936 109 Q CB 0.983 29.762 28.738 0.068 0.000 1.188 109 Q HN 0.328 nan 8.270 nan 0.000 0.420 110 I N 6.059 126.689 120.570 0.099 0.000 2.260 110 I HA 0.007 4.180 4.170 0.005 0.000 0.297 110 I C 0.871 176.958 176.117 -0.050 0.000 1.143 110 I CA 0.062 61.300 61.300 -0.103 0.000 1.271 110 I CB 0.153 37.825 38.000 -0.547 0.000 1.461 110 I HN 0.566 nan 8.210 nan 0.000 0.530 111 V N 3.191 123.094 119.914 -0.019 0.000 3.602 111 V HA 0.321 4.444 4.120 0.005 0.000 0.289 111 V C 0.458 176.530 176.094 -0.036 0.000 1.265 111 V CA 0.365 62.661 62.300 -0.007 0.000 1.202 111 V CB -0.711 31.126 31.823 0.023 0.000 1.012 111 V HN 0.819 nan 8.190 nan 0.000 0.431 112 N N 1.703 120.362 118.700 -0.069 0.000 4.410 112 N HA 0.008 4.751 4.740 0.005 0.000 0.154 112 N C -0.135 175.312 175.510 -0.107 0.000 1.371 112 N CA 0.528 53.544 53.050 -0.056 0.000 0.935 112 N CB -0.179 38.303 38.487 -0.009 0.000 1.726 112 N HN 0.529 nan 8.380 nan 0.000 0.817 113 N N -0.597 117.960 118.700 -0.239 0.000 2.398 113 N HA -0.040 4.703 4.740 0.005 0.000 0.188 113 N C 1.061 176.420 175.510 -0.252 0.000 1.122 113 N CA 0.607 53.351 53.050 -0.509 0.000 0.866 113 N CB -0.345 37.780 38.487 -0.603 0.000 0.970 113 N HN 0.484 nan 8.380 nan 0.000 0.462 114 T N -2.417 112.092 114.554 -0.074 0.000 4.036 114 T HA 0.118 4.472 4.350 0.005 0.000 0.251 114 T C -0.178 174.577 174.700 0.091 0.000 0.981 114 T CA 0.044 62.149 62.100 0.009 0.000 0.945 114 T CB -0.613 68.264 68.868 0.016 0.000 1.186 114 T HN 0.221 nan 8.240 nan 0.000 0.658 115 E N -1.062 119.232 120.200 0.156 0.000 2.419 115 E HA 0.732 5.085 4.350 0.005 0.000 0.222 115 E C 1.148 177.918 176.600 0.283 0.000 0.826 115 E CA -0.553 55.990 56.400 0.239 0.000 0.903 115 E CB 0.214 30.131 29.700 0.362 0.000 1.838 115 E HN 0.125 nan 8.360 nan 0.000 0.403 116 G N -0.583 108.386 108.800 0.282 0.000 2.621 116 G HA2 0.026 3.989 3.960 0.005 0.000 0.209 116 G HA3 0.026 3.989 3.960 0.005 0.000 0.209 116 G C 0.287 175.292 174.900 0.174 0.000 1.379 116 G CA 0.139 45.380 45.100 0.236 0.000 0.766 116 G HN 0.352 nan 8.290 nan 0.000 0.599 117 D N -0.653 119.798 120.400 0.084 0.000 2.367 117 D HA 0.129 4.773 4.640 0.005 0.000 0.207 117 D C -0.549 175.420 176.300 -0.552 0.000 1.034 117 D CA 0.102 54.003 54.000 -0.165 0.000 0.861 117 D CB 0.657 41.456 40.800 -0.002 0.000 0.943 117 D HN 0.259 nan 8.370 nan 0.000 0.515 118 W N 0.753 121.920 121.300 -0.223 0.000 2.554 118 W HA 0.300 4.963 4.660 0.005 0.000 0.324 118 W C -0.729 175.876 176.519 0.144 0.000 1.018 118 W CA -0.969 56.277 57.345 -0.165 0.000 1.243 118 W CB 0.848 30.244 29.460 -0.108 0.000 1.345 118 W HN -0.229 nan 8.180 nan 0.000 0.441 119 W N 4.563 125.963 121.300 0.168 0.000 2.469 119 W HA 0.463 5.126 4.660 0.005 0.000 0.320 119 W C -0.445 176.166 176.519 0.152 0.000 1.086 119 W CA -1.843 55.576 57.345 0.125 0.000 1.211 119 W CB 0.735 30.128 29.460 -0.111 0.000 1.298 119 W HN -0.017 nan 8.180 nan 0.000 0.525 120 L N 3.263 124.648 121.223 0.269 0.000 2.360 120 L HA 0.593 4.937 4.340 0.005 0.000 0.276 120 L C 0.016 176.862 176.870 -0.041 0.000 1.121 120 L CA 0.002 54.715 54.840 -0.210 0.000 0.845 120 L CB -0.004 41.855 42.059 -0.333 0.000 1.143 120 L HN 0.480 nan 8.230 nan 0.000 0.452 121 A N 4.444 127.241 122.820 -0.038 0.000 2.564 121 A HA 0.607 4.931 4.320 0.005 0.000 0.288 121 A C -1.545 176.096 177.584 0.095 0.000 1.164 121 A CA -0.551 51.502 52.037 0.026 0.000 0.712 121 A CB 1.163 20.173 19.000 0.017 0.000 1.303 121 A HN 0.841 nan 8.150 nan 0.000 0.418 122 H N 0.343 119.404 119.070 -0.015 0.000 2.689 122 H HA 0.551 5.111 4.556 0.005 0.000 0.346 122 H C -0.771 174.566 175.328 0.015 0.000 1.037 122 H CA -0.208 55.842 56.048 0.003 0.000 1.234 122 H CB 1.663 31.424 29.762 -0.002 0.000 1.572 122 H HN 0.729 nan 8.280 nan 0.000 0.524 123 S N 4.409 120.095 115.700 -0.025 0.000 2.523 123 S HA 0.126 4.599 4.470 0.005 0.000 0.275 123 S C 1.235 175.672 174.600 -0.270 0.000 1.281 123 S CA -0.620 57.526 58.200 -0.090 0.000 1.050 123 S CB 0.536 63.758 63.200 0.037 0.000 0.937 123 S HN 0.663 nan 8.310 nan 0.000 0.492 124 L N 4.201 125.315 121.223 -0.182 0.000 2.162 124 L HA -0.012 4.332 4.340 0.005 0.000 0.205 124 L C 2.612 179.421 176.870 -0.101 0.000 1.086 124 L CA 0.835 55.567 54.840 -0.179 0.000 0.778 124 L CB -0.642 41.353 42.059 -0.106 0.000 0.928 124 L HN 0.691 nan 8.230 nan 0.000 0.446 125 S N -0.415 115.256 115.700 -0.048 0.000 2.329 125 S HA -0.183 4.290 4.470 0.005 0.000 0.215 125 S C 2.087 176.686 174.600 -0.003 0.000 1.031 125 S CA 1.675 59.867 58.200 -0.013 0.000 0.985 125 S CB -0.991 62.216 63.200 0.012 0.000 0.917 125 S HN 0.562 nan 8.310 nan 0.000 0.441 126 T N -0.857 113.707 114.554 0.017 0.000 2.812 126 T HA 0.260 4.613 4.350 0.005 0.000 0.264 126 T C 1.787 176.510 174.700 0.039 0.000 1.042 126 T CA 1.534 63.658 62.100 0.040 0.000 1.140 126 T CB -1.014 67.897 68.868 0.073 0.000 0.870 126 T HN 1.157 nan 8.240 nan 0.000 0.445 127 G N 0.908 109.709 108.800 0.001 0.000 2.157 127 G HA2 -0.192 3.772 3.960 0.005 0.000 0.248 127 G HA3 -0.192 3.772 3.960 0.005 0.000 0.248 127 G C -0.035 175.035 174.900 0.284 0.000 0.979 127 G CA 0.065 45.187 45.100 0.036 0.000 0.650 127 G HN 0.715 nan 8.290 nan 0.000 0.529 128 Q N 0.752 120.676 119.800 0.207 0.000 2.368 128 Q HA 0.542 4.886 4.340 0.005 0.000 0.237 128 Q C 0.619 176.793 176.000 0.291 0.000 0.987 128 Q CA 0.861 56.788 55.803 0.206 0.000 0.896 128 Q CB 1.188 30.015 28.738 0.150 0.000 1.241 128 Q HN 0.775 nan 8.270 nan 0.000 0.485 129 T N -2.473 112.172 114.554 0.151 0.000 2.861 129 T HA 0.844 5.197 4.350 0.005 0.000 0.287 129 T C -0.025 174.695 174.700 0.034 0.000 1.003 129 T CA -0.238 61.903 62.100 0.069 0.000 0.977 129 T CB 1.922 70.733 68.868 -0.095 0.000 0.996 129 T HN 0.738 nan 8.240 nan 0.000 0.448 130 G N 1.008 109.807 108.800 -0.001 0.000 2.320 130 G HA2 0.443 4.407 3.960 0.005 0.000 0.296 130 G HA3 0.443 4.407 3.960 0.005 0.000 0.296 130 G C -2.071 172.791 174.900 -0.063 0.000 1.306 130 G CA -1.006 44.082 45.100 -0.019 0.000 0.836 130 G HN 0.661 nan 8.290 nan 0.000 0.517 131 Y N -0.375 120.055 120.300 0.216 0.000 2.301 131 Y HA 0.635 5.189 4.550 0.005 0.000 0.328 131 Y C 0.993 177.077 175.900 0.305 0.000 1.242 131 Y CA 0.238 58.503 58.100 0.276 0.000 1.323 131 Y CB 1.404 40.054 38.460 0.316 0.000 1.266 131 Y HN 0.646 nan 8.280 nan 0.000 0.527 132 I N 0.335 121.122 120.570 0.361 0.000 2.752 132 I HA 0.540 4.714 4.170 0.005 0.000 0.295 132 I C -3.055 172.734 176.117 -0.547 0.000 1.219 132 I CA -2.903 58.392 61.300 -0.007 0.000 1.030 132 I CB 2.483 40.497 38.000 0.024 0.000 1.259 132 I HN 0.222 nan 8.210 nan 0.000 0.423 133 P HA 0.073 nan 4.420 nan 0.000 0.269 133 P C 0.671 177.400 177.300 -0.951 0.000 1.252 133 P CA 0.029 62.207 63.100 -1.536 0.000 0.780 133 P CB 1.221 31.939 31.700 -1.636 0.000 0.829 134 S N 4.118 119.109 115.700 -1.181 0.000 2.372 134 S HA -0.290 4.183 4.470 0.005 0.000 0.227 134 S C 1.394 175.604 174.600 -0.649 0.000 1.044 134 S CA 1.934 59.302 58.200 -1.387 0.000 1.050 134 S CB -1.708 60.351 63.200 -1.902 0.000 0.901 134 S HN 0.650 nan 8.310 nan 0.000 0.447 135 N N -0.629 117.844 118.700 -0.379 0.000 2.575 135 N HA -0.046 4.697 4.740 0.005 0.000 0.192 135 N C 0.792 176.415 175.510 0.189 0.000 1.200 135 N CA 0.343 53.351 53.050 -0.070 0.000 0.897 135 N CB -0.331 38.134 38.487 -0.037 0.000 0.990 135 N HN 0.371 nan 8.380 nan 0.000 0.449 136 Y N 0.555 120.780 120.300 -0.125 0.000 2.462 136 Y HA 0.233 4.786 4.550 0.005 0.000 0.261 136 Y C 0.926 176.887 175.900 0.101 0.000 1.146 136 Y CA -0.776 57.410 58.100 0.144 0.000 1.283 136 Y CB 0.293 38.850 38.460 0.162 0.000 1.090 136 Y HN 0.105 nan 8.280 nan 0.000 0.526 137 V N -2.852 117.119 119.914 0.094 0.000 3.164 137 V HA 1.041 5.165 4.120 0.005 0.000 0.313 137 V C -0.517 175.674 176.094 0.162 0.000 1.188 137 V CA -1.112 61.241 62.300 0.089 0.000 1.058 137 V CB 1.324 33.208 31.823 0.102 0.000 1.110 137 V HN -0.096 nan 8.190 nan 0.000 0.453 138 A N 0.220 123.179 122.820 0.230 0.000 2.601 138 A HA 0.926 5.249 4.320 0.005 0.000 0.291 138 A C -3.372 174.259 177.584 0.079 0.000 1.075 138 A CA -1.443 50.702 52.037 0.180 0.000 0.671 138 A CB 1.421 20.428 19.000 0.012 0.000 1.277 138 A HN 0.702 nan 8.150 nan 0.000 0.417 139 P HA 0.299 nan 4.420 nan 0.000 0.271 139 P C -0.221 176.907 177.300 -0.287 0.000 1.218 139 P CA 0.123 62.913 63.100 -0.517 0.000 0.780 139 P CB 0.784 32.211 31.700 -0.455 0.000 0.901 140 S N 2.360 117.891 115.700 -0.282 0.000 2.549 140 S HA 0.011 4.484 4.470 0.005 0.000 0.286 140 S C 0.645 175.156 174.600 -0.148 0.000 1.314 140 S CA 0.459 58.557 58.200 -0.168 0.000 1.062 140 S CB -0.424 62.695 63.200 -0.134 0.000 0.865 140 S HN 0.586 nan 8.310 nan 0.000 0.498 141 D N 0.152 120.481 120.400 -0.118 0.000 2.946 141 D HA -0.154 4.489 4.640 0.005 0.000 0.202 141 D C 0.473 176.707 176.300 -0.110 0.000 1.068 141 D CA 1.574 55.515 54.000 -0.097 0.000 1.011 141 D CB -1.589 39.165 40.800 -0.076 0.000 1.105 141 D HN 0.674 nan 8.370 nan 0.000 0.425 142 S N -0.466 115.151 115.700 -0.138 0.000 2.624 142 S HA 0.376 4.849 4.470 0.005 0.000 0.263 142 S C 1.379 175.867 174.600 -0.185 0.000 1.287 142 S CA -0.507 57.609 58.200 -0.140 0.000 0.990 142 S CB 1.613 64.734 63.200 -0.133 0.000 0.950 142 S HN 0.037 nan 8.310 nan 0.000 0.561 143 I N 0.850 121.282 120.570 -0.230 0.000 2.406 143 I HA 0.006 4.179 4.170 0.005 0.000 0.249 143 I C 2.286 178.174 176.117 -0.381 0.000 1.122 143 I CA 1.405 62.458 61.300 -0.411 0.000 1.431 143 I CB -0.871 36.738 38.000 -0.651 0.000 1.087 143 I HN 0.727 nan 8.210 nan 0.000 0.424 144 Q N 0.588 120.280 119.800 -0.180 0.000 2.368 144 Q HA -0.039 4.304 4.340 0.005 0.000 0.210 144 Q C 2.169 178.087 176.000 -0.136 0.000 0.982 144 Q CA 1.429 57.215 55.803 -0.028 0.000 0.884 144 Q CB -0.579 28.181 28.738 0.037 0.000 0.933 144 Q HN 0.629 nan 8.270 nan 0.000 0.460 145 A N 0.327 123.029 122.820 -0.197 0.000 2.015 145 A HA -0.088 4.235 4.320 0.005 0.000 0.219 145 A C 0.557 177.940 177.584 -0.335 0.000 1.163 145 A CA 0.523 52.424 52.037 -0.226 0.000 0.646 145 A CB -0.007 18.876 19.000 -0.195 0.000 0.806 145 A HN 0.102 nan 8.150 nan 0.000 0.448 146 E N 0.584 120.511 120.200 -0.455 0.000 2.265 146 E HA 0.009 4.363 4.350 0.005 0.000 0.272 146 E C 0.679 176.850 176.600 -0.715 0.000 1.067 146 E CA -0.048 55.881 56.400 -0.785 0.000 0.900 146 E CB 0.825 29.728 29.700 -1.329 0.000 1.017 146 E HN 0.664 nan 8.360 nan 0.000 0.431 147 E N 4.701 124.510 120.200 -0.652 0.000 2.333 147 E HA -0.148 4.205 4.350 0.005 0.000 0.198 147 E C 0.548 176.980 176.600 -0.281 0.000 1.007 147 E CA 0.809 56.951 56.400 -0.431 0.000 0.845 147 E CB 0.126 29.657 29.700 -0.283 0.000 0.766 147 E HN 0.697 nan 8.360 nan 0.000 0.507 148 W N -0.494 120.807 121.300 0.002 0.000 3.102 148 W HA 0.223 4.887 4.660 0.005 0.000 0.401 148 W C -0.523 176.086 176.519 0.150 0.000 1.070 148 W CA -0.973 56.376 57.345 0.007 0.000 1.921 148 W CB -0.480 28.893 29.460 -0.144 0.000 1.118 148 W HN -0.105 nan 8.180 nan 0.000 0.647 149 Y N 1.261 121.614 120.300 0.088 0.000 2.331 149 Y HA 0.356 4.909 4.550 0.006 0.000 0.338 149 Y C -0.348 175.556 175.900 0.006 0.000 0.976 149 Y CA -1.937 56.282 58.100 0.197 0.000 1.137 149 Y CB 0.630 39.043 38.460 -0.079 0.000 1.172 149 Y HN -0.111 nan 8.280 nan 0.000 0.478 150 F N 3.780 123.473 119.950 -0.429 0.000 2.695 150 F HA 0.331 4.862 4.527 0.006 0.000 0.303 150 F C 1.500 177.045 175.800 -0.425 0.000 1.091 150 F CA 0.589 58.390 58.000 -0.332 0.000 1.300 150 F CB 0.111 39.011 39.000 -0.167 0.000 1.071 150 F HN 0.888 nan 8.300 nan 0.000 0.578 151 G N 0.479 108.783 108.800 -0.827 0.000 2.514 151 G HA2 -0.331 3.633 3.960 0.005 0.000 0.265 151 G HA3 -0.331 3.633 3.960 0.005 0.000 0.265 151 G C 0.327 175.130 174.900 -0.161 0.000 1.150 151 G CA -0.103 44.728 45.100 -0.448 0.000 0.959 151 G HN 0.148 nan 8.290 nan 0.000 0.556 152 K N 1.346 121.719 120.400 -0.044 0.000 2.559 152 K HA 0.474 4.797 4.320 0.005 0.000 0.236 152 K C 0.044 176.642 176.600 -0.003 0.000 1.185 152 K CA -0.363 55.920 56.287 -0.007 0.000 1.157 152 K CB -0.576 31.934 32.500 0.016 0.000 1.782 152 K HN 0.585 nan 8.250 nan 0.000 0.419 153 I N 1.225 121.798 120.570 0.006 0.000 2.607 153 I HA 0.282 4.455 4.170 0.005 0.000 0.305 153 I C 0.110 176.232 176.117 0.007 0.000 0.995 153 I CA -0.446 60.864 61.300 0.017 0.000 1.148 153 I CB 1.791 39.825 38.000 0.058 0.000 1.323 153 I HN 0.328 nan 8.210 nan 0.000 0.461 154 T N 3.089 117.642 114.554 -0.002 0.000 2.910 154 T HA 0.226 4.579 4.350 0.005 0.000 0.293 154 T C 1.193 175.891 174.700 -0.003 0.000 1.015 154 T CA -0.450 61.647 62.100 -0.006 0.000 1.094 154 T CB 1.304 70.167 68.868 -0.009 0.000 0.968 154 T HN 0.867 nan 8.240 nan 0.000 0.521 155 R N 1.177 121.668 120.500 -0.016 0.000 2.113 155 R HA -0.234 4.110 4.340 0.005 0.000 0.244 155 R C 2.340 178.648 176.300 0.013 0.000 1.142 155 R CA 1.792 57.885 56.100 -0.012 0.000 0.953 155 R CB -0.394 29.809 30.300 -0.162 0.000 0.860 155 R HN 0.688 nan 8.270 nan 0.000 0.438 156 R N 1.044 121.536 120.500 -0.014 0.000 2.094 156 R HA -0.165 4.178 4.340 0.005 0.000 0.239 156 R C 2.020 178.320 176.300 -0.001 0.000 1.137 156 R CA 2.281 58.380 56.100 -0.003 0.000 0.943 156 R CB -0.626 29.671 30.300 -0.006 0.000 0.850 156 R HN 0.347 nan 8.270 nan 0.000 0.433 157 E N 0.321 120.515 120.200 -0.010 0.000 2.058 157 E HA -0.161 4.192 4.350 0.005 0.000 0.194 157 E C 2.011 178.585 176.600 -0.043 0.000 0.997 157 E CA 1.856 58.243 56.400 -0.023 0.000 0.801 157 E CB -0.591 29.095 29.700 -0.023 0.000 0.746 157 E HN 0.585 nan 8.360 nan 0.000 0.450 158 S N 1.174 116.846 115.700 -0.046 0.000 2.353 158 S HA -0.182 4.291 4.470 0.005 0.000 0.222 158 S C 1.896 176.446 174.600 -0.083 0.000 1.035 158 S CA 1.214 59.348 58.200 -0.110 0.000 1.025 158 S CB -0.508 62.646 63.200 -0.078 0.000 0.902 158 S HN 0.245 nan 8.310 nan 0.000 0.440 159 E N 1.274 121.472 120.200 -0.004 0.000 2.147 159 E HA -0.246 4.107 4.350 0.005 0.000 0.199 159 E C 2.344 178.927 176.600 -0.027 0.000 1.005 159 E CA 1.296 57.698 56.400 0.003 0.000 0.810 159 E CB -0.257 29.476 29.700 0.055 0.000 0.736 159 E HN 0.601 nan 8.360 nan 0.000 0.460 160 R N 0.953 121.435 120.500 -0.029 0.000 2.082 160 R HA -0.181 4.162 4.340 0.005 0.000 0.234 160 R C 2.502 178.772 176.300 -0.049 0.000 1.136 160 R CA 1.392 57.473 56.100 -0.031 0.000 0.935 160 R CB -0.336 29.947 30.300 -0.029 0.000 0.842 160 R HN 0.134 nan 8.270 nan 0.000 0.430 161 L N 0.766 121.940 121.223 -0.082 0.000 1.971 161 L HA -0.260 4.083 4.340 0.005 0.000 0.215 161 L C 2.645 179.451 176.870 -0.106 0.000 1.072 161 L CA 1.617 56.392 54.840 -0.108 0.000 0.758 161 L CB -0.709 41.230 42.059 -0.200 0.000 0.889 161 L HN 0.353 nan 8.230 nan 0.000 0.433 162 L N -0.780 120.367 121.223 -0.128 0.000 2.042 162 L HA -0.244 4.099 4.340 0.005 0.000 0.210 162 L C 2.283 179.117 176.870 -0.061 0.000 1.076 162 L CA 0.697 55.472 54.840 -0.107 0.000 0.749 162 L CB -0.549 41.438 42.059 -0.120 0.000 0.893 162 L HN 0.275 nan 8.230 nan 0.000 0.432 163 L N 0.100 121.295 121.223 -0.045 0.000 2.642 163 L HA -0.075 4.268 4.340 0.005 0.000 0.236 163 L C 0.842 177.704 176.870 -0.015 0.000 1.169 163 L CA 0.641 55.467 54.840 -0.022 0.000 0.851 163 L CB -2.179 39.872 42.059 -0.013 0.000 0.968 163 L HN 0.303 nan 8.230 nan 0.000 0.453 164 N N -0.200 118.487 118.700 -0.022 0.000 2.412 164 N HA 0.015 4.758 4.740 0.005 0.000 0.258 164 N C 1.465 176.971 175.510 -0.007 0.000 1.236 164 N CA 0.597 53.641 53.050 -0.011 0.000 0.882 164 N CB 0.869 39.349 38.487 -0.013 0.000 1.066 164 N HN 0.209 nan 8.380 nan 0.000 0.465 165 A N 3.916 126.736 122.820 -0.001 0.000 1.903 165 A HA -0.258 4.065 4.320 0.005 0.000 0.219 165 A C 1.673 179.250 177.584 -0.012 0.000 1.191 165 A CA 1.792 53.826 52.037 -0.004 0.000 0.638 165 A CB -0.698 18.301 19.000 -0.001 0.000 0.823 165 A HN 0.926 nan 8.150 nan 0.000 0.451 166 E N 0.272 120.468 120.200 -0.007 0.000 2.331 166 E HA -0.139 4.214 4.350 0.005 0.000 0.199 166 E C -0.337 176.257 176.600 -0.011 0.000 1.008 166 E CA 0.390 56.785 56.400 -0.007 0.000 0.843 166 E CB -0.365 29.337 29.700 0.002 0.000 0.761 166 E HN 0.530 nan 8.360 nan 0.000 0.507 167 N N 2.825 121.517 118.700 -0.014 0.000 2.405 167 N HA 0.070 4.813 4.740 0.005 0.000 0.260 167 N C -2.236 173.258 175.510 -0.026 0.000 1.152 167 N CA -1.078 51.962 53.050 -0.016 0.000 0.948 167 N CB 0.367 38.841 38.487 -0.022 0.000 1.111 167 N HN 0.075 nan 8.380 nan 0.000 0.485 168 P HA 0.110 nan 4.420 nan 0.000 0.270 168 P C -0.046 177.209 177.300 -0.075 0.000 1.223 168 P CA -0.337 62.736 63.100 -0.045 0.000 0.785 168 P CB 0.934 32.620 31.700 -0.025 0.000 0.923 169 R N 0.237 120.665 120.500 -0.120 0.000 2.640 169 R HA 0.311 4.654 4.340 0.005 0.000 0.270 169 R C 1.587 177.656 176.300 -0.385 0.000 1.024 169 R CA 2.015 57.980 56.100 -0.225 0.000 1.085 169 R CB -0.927 29.219 30.300 -0.257 0.000 0.963 169 R HN 0.898 nan 8.270 nan 0.000 0.426 170 G N 1.394 109.968 108.800 -0.377 0.000 2.157 170 G HA2 -0.271 3.692 3.960 0.005 0.000 0.248 170 G HA3 -0.271 3.692 3.960 0.005 0.000 0.248 170 G C 0.003 174.926 174.900 0.038 0.000 0.979 170 G CA 0.192 45.137 45.100 -0.257 0.000 0.650 170 G HN 0.622 nan 8.290 nan 0.000 0.529 171 T N 1.409 115.991 114.554 0.046 0.000 2.901 171 T HA 0.566 4.920 4.350 0.005 0.000 0.301 171 T C 0.021 174.835 174.700 0.190 0.000 1.012 171 T CA 0.909 63.088 62.100 0.131 0.000 1.135 171 T CB 0.769 69.649 68.868 0.020 0.000 0.936 171 T HN 1.072 nan 8.240 nan 0.000 0.539 172 F N 2.144 122.071 119.950 -0.039 0.000 2.726 172 F HA 0.887 5.417 4.527 0.005 0.000 0.324 172 F C -1.697 174.097 175.800 -0.011 0.000 1.140 172 F CA -2.166 55.804 58.000 -0.050 0.000 0.964 172 F CB 0.837 39.806 39.000 -0.050 0.000 1.399 172 F HN 0.520 nan 8.300 nan 0.000 0.491 173 L N -0.935 120.166 121.223 -0.204 0.000 2.869 173 L HA 0.850 5.193 4.340 0.005 0.000 0.265 173 L C -2.144 174.794 176.870 0.114 0.000 1.011 173 L CA -1.003 53.748 54.840 -0.148 0.000 0.913 173 L CB 1.721 43.606 42.059 -0.290 0.000 1.490 173 L HN 0.617 nan 8.230 nan 0.000 0.410 174 V N 1.523 121.604 119.914 0.277 0.000 2.443 174 V HA 0.792 4.916 4.120 0.005 0.000 0.293 174 V C -0.244 176.008 176.094 0.263 0.000 1.021 174 V CA -0.271 62.225 62.300 0.327 0.000 0.848 174 V CB 1.516 33.612 31.823 0.454 0.000 0.998 174 V HN 0.999 nan 8.190 nan 0.000 0.424 175 R N 3.002 123.620 120.500 0.197 0.000 2.950 175 R HA 0.790 5.133 4.340 0.005 0.000 0.253 175 R C -0.911 175.512 176.300 0.206 0.000 1.168 175 R CA -1.099 55.042 56.100 0.069 0.000 1.014 175 R CB 1.924 32.259 30.300 0.059 0.000 1.228 175 R HN 0.486 nan 8.270 nan 0.000 0.487 176 E N 0.738 120.994 120.200 0.092 0.000 2.301 176 E HA 0.162 4.515 4.350 0.005 0.000 0.275 176 E C -0.742 175.845 176.600 -0.022 0.000 1.030 176 E CA -0.611 55.781 56.400 -0.014 0.000 0.852 176 E CB 1.699 31.356 29.700 -0.072 0.000 1.060 176 E HN 0.407 nan 8.360 nan 0.000 0.401 177 S N 1.499 117.167 115.700 -0.054 0.000 2.564 177 S HA -0.006 4.467 4.470 0.005 0.000 0.278 177 S C 0.640 175.216 174.600 -0.039 0.000 1.333 177 S CA -0.181 58.004 58.200 -0.024 0.000 1.048 177 S CB 0.540 63.731 63.200 -0.015 0.000 0.900 177 S HN 0.503 nan 8.310 nan 0.000 0.505 178 E N 1.501 121.685 120.200 -0.027 0.000 2.216 178 E HA -0.036 4.317 4.350 0.005 0.000 0.192 178 E C 2.005 178.593 176.600 -0.019 0.000 0.973 178 E CA 1.043 57.430 56.400 -0.022 0.000 0.851 178 E CB -0.153 29.536 29.700 -0.019 0.000 0.804 178 E HN 0.893 nan 8.360 nan 0.000 0.477 179 T N -0.651 113.890 114.554 -0.021 0.000 2.746 179 T HA -0.086 4.267 4.350 0.005 0.000 0.267 179 T C 1.121 175.816 174.700 -0.008 0.000 1.039 179 T CA 0.978 63.069 62.100 -0.015 0.000 1.142 179 T CB -0.281 68.576 68.868 -0.017 0.000 0.866 179 T HN -0.087 nan 8.240 nan 0.000 0.444 180 T N 1.872 116.419 114.554 -0.011 0.000 2.824 180 T HA 0.573 4.926 4.350 0.005 0.000 0.282 180 T C -0.580 174.109 174.700 -0.017 0.000 0.993 180 T CA -0.919 61.178 62.100 -0.004 0.000 0.967 180 T CB 2.072 70.944 68.868 0.007 0.000 0.960 180 T HN -0.031 nan 8.240 nan 0.000 0.441 181 K N 1.470 121.864 120.400 -0.010 0.000 2.326 181 K HA 0.516 4.839 4.320 0.005 0.000 0.275 181 K C 1.439 178.025 176.600 -0.024 0.000 1.018 181 K CA 1.232 57.508 56.287 -0.019 0.000 0.962 181 K CB 0.062 32.562 32.500 -0.001 0.000 0.953 181 K HN 0.852 nan 8.250 nan 0.000 0.475 182 G N 1.314 110.076 108.800 -0.065 0.000 2.498 182 G HA2 -0.308 3.656 3.960 0.005 0.000 0.229 182 G HA3 -0.308 3.656 3.960 0.005 0.000 0.229 182 G C 0.358 175.176 174.900 -0.136 0.000 1.156 182 G CA 0.117 45.184 45.100 -0.055 0.000 0.680 182 G HN 0.917 nan 8.290 nan 0.000 0.512 183 A N -0.107 122.669 122.820 -0.073 0.000 2.406 183 A HA 0.681 5.004 4.320 0.005 0.000 0.243 183 A C -0.030 177.450 177.584 -0.173 0.000 1.082 183 A CA 0.499 52.543 52.037 0.011 0.000 0.786 183 A CB 0.258 19.289 19.000 0.051 0.000 1.029 183 A HN 0.872 nan 8.150 nan 0.000 0.495 184 Y N -1.523 118.851 120.300 0.124 0.000 2.675 184 Y HA 0.596 5.149 4.550 0.005 0.000 0.328 184 Y C 0.260 176.216 175.900 0.092 0.000 1.092 184 Y CA -0.600 57.574 58.100 0.123 0.000 1.190 184 Y CB 1.917 40.454 38.460 0.128 0.000 1.350 184 Y HN 0.766 nan 8.280 nan 0.000 0.525 185 C N 2.242 121.709 119.300 0.279 0.000 2.551 185 C HA 0.580 5.043 4.460 0.005 0.000 0.332 185 C C -1.558 173.548 174.990 0.192 0.000 1.139 185 C CA -0.802 58.333 59.018 0.195 0.000 1.328 185 C CB -0.140 27.694 27.740 0.157 0.000 1.903 185 C HN 0.685 nan 8.230 nan 0.000 0.459 186 L N 6.016 127.339 121.223 0.166 0.000 2.259 186 L HA 0.577 4.920 4.340 0.005 0.000 0.288 186 L C -0.015 176.937 176.870 0.136 0.000 1.051 186 L CA 0.780 55.705 54.840 0.141 0.000 0.824 186 L CB 0.981 43.079 42.059 0.065 0.000 1.206 186 L HN 0.749 nan 8.230 nan 0.000 0.429 187 S N 3.931 119.664 115.700 0.055 0.000 2.462 187 S HA 0.800 5.274 4.470 0.005 0.000 0.294 187 S C -0.564 174.001 174.600 -0.058 0.000 1.144 187 S CA -0.582 57.524 58.200 -0.156 0.000 1.088 187 S CB 1.696 64.713 63.200 -0.305 0.000 1.009 187 S HN 0.423 nan 8.310 nan 0.000 0.484 188 V N 2.680 122.545 119.914 -0.082 0.000 2.789 188 V HA 0.519 4.642 4.120 0.005 0.000 0.311 188 V C -0.014 176.054 176.094 -0.043 0.000 1.073 188 V CA -0.968 61.345 62.300 0.022 0.000 0.921 188 V CB 2.347 34.241 31.823 0.118 0.000 1.009 188 V HN 0.979 nan 8.190 nan 0.000 0.426 189 S N 2.239 117.922 115.700 -0.028 0.000 2.584 189 S HA 0.710 5.183 4.470 0.005 0.000 0.273 189 S C -0.743 173.837 174.600 -0.032 0.000 1.311 189 S CA -0.453 57.724 58.200 -0.039 0.000 1.034 189 S CB 1.718 64.896 63.200 -0.037 0.000 0.939 189 S HN 0.798 nan 8.310 nan 0.000 0.513 190 D N -0.465 119.936 120.400 0.003 0.000 2.626 190 D HA 0.645 5.288 4.640 0.005 0.000 0.278 190 D C -1.934 174.439 176.300 0.122 0.000 1.211 190 D CA -0.583 53.441 54.000 0.039 0.000 0.903 190 D CB 1.642 42.470 40.800 0.046 0.000 1.408 190 D HN 0.506 nan 8.370 nan 0.000 0.454 191 F N 1.211 121.150 119.950 -0.018 0.000 2.561 191 F HA 0.378 4.909 4.527 0.006 0.000 0.313 191 F C -1.515 174.287 175.800 0.003 0.000 1.126 191 F CA -0.641 57.351 58.000 -0.013 0.000 0.918 191 F CB 1.686 40.676 39.000 -0.016 0.000 1.199 191 F HN 0.033 nan 8.300 nan 0.000 0.444 192 D N 4.947 124.782 120.400 -0.940 0.000 2.381 192 D HA 0.142 4.786 4.640 0.005 0.000 0.235 192 D C 0.771 176.545 176.300 -0.877 0.000 1.068 192 D CA -0.198 53.423 54.000 -0.632 0.000 0.832 192 D CB 1.094 41.675 40.800 -0.365 0.000 1.101 192 D HN 0.890 nan 8.370 nan 0.000 0.515 193 N N 2.558 121.038 118.700 -0.366 0.000 2.247 193 N HA -0.207 4.536 4.740 0.005 0.000 0.189 193 N C 0.458 175.879 175.510 -0.148 0.000 1.009 193 N CA 0.715 53.706 53.050 -0.099 0.000 0.872 193 N CB 0.166 38.694 38.487 0.068 0.000 0.980 193 N HN 0.168 nan 8.380 nan 0.000 0.436 194 A N -0.368 122.342 122.820 -0.183 0.000 3.105 194 A HA 0.462 4.785 4.320 0.005 0.000 0.336 194 A C 0.443 177.927 177.584 -0.167 0.000 1.042 194 A CA -0.673 51.286 52.037 -0.130 0.000 0.851 194 A CB 0.235 19.191 19.000 -0.074 0.000 1.068 194 A HN 0.333 nan 8.150 nan 0.000 0.477 195 K N -0.135 120.130 120.400 -0.224 0.000 1.017 195 K HA 0.160 4.483 4.320 0.005 0.000 0.067 195 K C 0.792 177.239 176.600 -0.255 0.000 2.385 195 K CA 0.868 57.034 56.287 -0.201 0.000 0.960 195 K CB -0.803 31.590 32.500 -0.178 0.000 2.650 195 K HN 2.082 nan 8.250 nan 0.000 0.312 196 G N 1.324 109.838 108.800 -0.475 0.000 2.642 196 G HA2 -0.264 3.699 3.960 0.005 0.000 0.231 196 G HA3 -0.264 3.699 3.960 0.005 0.000 0.231 196 G C -0.781 173.897 174.900 -0.371 0.000 1.338 196 G CA -0.167 44.657 45.100 -0.460 0.000 0.883 196 G HN 0.213 nan 8.290 nan 0.000 0.570 197 L N 1.745 123.019 121.223 0.085 0.000 2.467 197 L HA 0.596 4.939 4.340 0.005 0.000 0.270 197 L C 0.654 177.530 176.870 0.011 0.000 1.205 197 L CA 1.023 55.957 54.840 0.157 0.000 0.828 197 L CB 0.649 42.816 42.059 0.180 0.000 1.101 197 L HN 1.522 nan 8.230 nan 0.000 0.479 198 N N 0.832 119.537 118.700 0.008 0.000 3.355 198 N HA 0.521 5.264 4.740 0.005 0.000 0.238 198 N C -2.094 173.402 175.510 -0.024 0.000 1.466 198 N CA -0.994 52.045 53.050 -0.019 0.000 0.882 198 N CB 1.178 39.639 38.487 -0.043 0.000 1.406 198 N HN 0.210 nan 8.380 nan 0.000 0.500 199 V N 0.336 120.227 119.914 -0.039 0.000 2.483 199 V HA 0.512 4.635 4.120 0.005 0.000 0.297 199 V C -0.736 175.267 176.094 -0.153 0.000 1.027 199 V CA -0.773 61.461 62.300 -0.109 0.000 0.855 199 V CB 1.392 33.118 31.823 -0.162 0.000 0.995 199 V HN 0.572 nan 8.190 nan 0.000 0.424 200 K N 3.709 124.001 120.400 -0.180 0.000 2.118 200 K HA 0.574 4.897 4.320 0.005 0.000 0.267 200 K C -0.552 175.775 176.600 -0.454 0.000 0.991 200 K CA -0.487 55.652 56.287 -0.246 0.000 0.916 200 K CB 1.266 33.649 32.500 -0.194 0.000 1.041 200 K HN 0.702 nan 8.250 nan 0.000 0.455 201 H N 1.699 120.507 119.070 -0.437 0.000 2.524 201 H HA 0.334 4.894 4.556 0.005 0.000 0.353 201 H C -0.873 174.122 175.328 -0.555 0.000 1.136 201 H CA -0.590 55.268 56.048 -0.317 0.000 1.193 201 H CB 1.416 31.083 29.762 -0.159 0.000 1.558 201 H HN 0.450 nan 8.280 nan 0.000 0.515 202 Y N 1.105 121.448 120.300 0.072 0.000 2.327 202 Y HA 0.166 4.720 4.550 0.006 0.000 0.325 202 Y C 0.355 176.264 175.900 0.014 0.000 0.999 202 Y CA -0.786 57.322 58.100 0.013 0.000 1.195 202 Y CB 1.600 40.023 38.460 -0.063 0.000 1.132 202 Y HN 0.400 nan 8.280 nan 0.000 0.455 203 K N 3.667 124.142 120.400 0.126 0.000 2.350 203 K HA 0.407 4.730 4.320 0.005 0.000 0.279 203 K C -0.893 175.731 176.600 0.040 0.000 1.027 203 K CA -0.048 56.287 56.287 0.081 0.000 0.969 203 K CB 0.496 33.022 32.500 0.043 0.000 0.954 203 K HN 0.686 nan 8.250 nan 0.000 0.474 204 I N 5.310 125.920 120.570 0.067 0.000 2.339 204 I HA 0.257 4.431 4.170 0.005 0.000 0.290 204 I C 0.171 176.317 176.117 0.048 0.000 0.994 204 I CA -0.644 60.677 61.300 0.035 0.000 1.191 204 I CB 1.282 39.355 38.000 0.123 0.000 1.343 204 I HN 0.421 nan 8.210 nan 0.000 0.458 205 R N 5.555 125.917 120.500 -0.231 0.000 2.368 205 R HA 0.422 4.765 4.340 0.005 0.000 0.302 205 R C -0.423 175.980 176.300 0.171 0.000 1.002 205 R CA -0.829 55.204 56.100 -0.113 0.000 0.929 205 R CB 1.879 31.971 30.300 -0.348 0.000 1.073 205 R HN 0.480 nan 8.270 nan 0.000 0.464 206 K N 4.478 125.045 120.400 0.277 0.000 2.339 206 K HA 0.301 4.624 4.320 0.005 0.000 0.264 206 K C -0.189 176.480 176.600 0.115 0.000 0.986 206 K CA -0.446 55.940 56.287 0.164 0.000 0.866 206 K CB 0.750 33.310 32.500 0.100 0.000 1.103 206 K HN 0.431 nan 8.250 nan 0.000 0.441 207 L N 2.747 124.029 121.223 0.098 0.000 2.475 207 L HA 0.064 4.407 4.340 0.005 0.000 0.250 207 L C 1.608 178.473 176.870 -0.007 0.000 1.224 207 L CA -0.511 54.367 54.840 0.064 0.000 0.821 207 L CB 0.369 42.443 42.059 0.026 0.000 1.141 207 L HN 0.733 nan 8.230 nan 0.000 0.494 208 D N 0.025 120.424 120.400 -0.001 0.000 2.092 208 D HA -0.173 4.470 4.640 0.005 0.000 0.193 208 D C 1.990 178.268 176.300 -0.035 0.000 0.994 208 D CA 1.860 55.853 54.000 -0.012 0.000 0.828 208 D CB -0.235 40.560 40.800 -0.008 0.000 0.963 208 D HN 0.629 nan 8.370 nan 0.000 0.450 209 S N 0.095 115.769 115.700 -0.044 0.000 2.409 209 S HA -0.158 4.315 4.470 0.005 0.000 0.237 209 S C 2.024 176.576 174.600 -0.079 0.000 1.060 209 S CA 1.829 59.996 58.200 -0.056 0.000 1.052 209 S CB -0.480 62.681 63.200 -0.065 0.000 0.871 209 S HN 0.680 nan 8.310 nan 0.000 0.465 210 G N 0.334 109.061 108.800 -0.121 0.000 2.205 210 G HA2 -0.003 3.961 3.960 0.005 0.000 0.180 210 G HA3 -0.003 3.961 3.960 0.005 0.000 0.180 210 G C 0.255 174.912 174.900 -0.404 0.000 1.004 210 G CA -0.155 44.818 45.100 -0.212 0.000 0.670 210 G HN 0.900 nan 8.290 nan 0.000 0.496 211 G N -0.325 108.326 108.800 -0.248 0.000 2.699 211 G HA2 0.500 4.463 3.960 0.005 0.000 0.246 211 G HA3 0.500 4.463 3.960 0.005 0.000 0.246 211 G C -0.527 174.230 174.900 -0.240 0.000 1.219 211 G CA 0.002 44.990 45.100 -0.187 0.000 0.866 211 G HN 0.354 nan 8.290 nan 0.000 0.572 212 F N -0.386 119.732 119.950 0.281 0.000 2.576 212 F HA 0.654 5.184 4.527 0.005 0.000 0.313 212 F C -0.329 175.789 175.800 0.529 0.000 1.078 212 F CA -0.643 57.560 58.000 0.338 0.000 0.921 212 F CB 2.390 41.535 39.000 0.242 0.000 1.232 212 F HN 0.692 nan 8.300 nan 0.000 0.459 213 Y N 0.249 120.834 120.300 0.474 0.000 2.661 213 Y HA 0.506 5.059 4.550 0.005 0.000 0.339 213 Y C -1.125 174.957 175.900 0.304 0.000 1.186 213 Y CA -1.408 56.941 58.100 0.414 0.000 1.137 213 Y CB 0.262 38.863 38.460 0.235 0.000 1.354 213 Y HN 0.445 nan 8.280 nan 0.000 0.469 214 I N 0.854 121.554 120.570 0.217 0.000 2.927 214 I HA 0.068 4.242 4.170 0.005 0.000 0.268 214 I C 0.752 176.982 176.117 0.188 0.000 1.153 214 I CA 1.056 62.379 61.300 0.038 0.000 1.459 214 I CB 0.680 38.684 38.000 0.008 0.000 1.149 214 I HN 0.766 nan 8.210 nan 0.000 0.443 215 T N -1.275 113.552 114.554 0.456 0.000 2.887 215 T HA 0.260 4.613 4.350 0.005 0.000 0.288 215 T C 0.912 175.886 174.700 0.458 0.000 1.021 215 T CA -0.474 61.891 62.100 0.441 0.000 1.000 215 T CB 1.845 70.870 68.868 0.262 0.000 1.034 215 T HN -0.013 nan 8.240 nan 0.000 0.467 216 S N 2.526 118.345 115.700 0.199 0.000 2.399 216 S HA -0.120 4.353 4.470 0.005 0.000 0.231 216 S C 1.805 176.338 174.600 -0.111 0.000 1.022 216 S CA 1.388 59.504 58.200 -0.141 0.000 0.983 216 S CB -0.292 62.843 63.200 -0.107 0.000 0.803 216 S HN 0.843 nan 8.310 nan 0.000 0.480 217 R N 1.943 122.432 120.500 -0.019 0.000 2.339 217 R HA 0.101 4.444 4.340 0.005 0.000 0.199 217 R C -0.501 175.740 176.300 -0.098 0.000 1.018 217 R CA 0.499 56.568 56.100 -0.051 0.000 1.036 217 R CB -0.727 29.564 30.300 -0.015 0.000 0.899 217 R HN 0.156 nan 8.270 nan 0.000 0.473 218 T N 0.231 114.723 114.554 -0.102 0.000 3.842 218 T HA 0.220 4.573 4.350 0.005 0.000 0.336 218 T C -1.250 173.230 174.700 -0.367 0.000 0.900 218 T CA -1.052 60.873 62.100 -0.292 0.000 1.022 218 T CB 1.265 69.991 68.868 -0.236 0.000 1.068 218 T HN 0.318 nan 8.240 nan 0.000 0.464 219 Q N 2.044 121.449 119.800 -0.658 0.000 2.416 219 Q HA 0.920 5.264 4.340 0.005 0.000 0.279 219 Q C -1.329 174.068 176.000 -1.005 0.000 1.101 219 Q CA -1.157 54.367 55.803 -0.465 0.000 0.830 219 Q CB 1.995 30.639 28.738 -0.157 0.000 1.402 219 Q HN 0.487 nan 8.270 nan 0.000 0.445 220 F N -0.732 119.297 119.950 0.132 0.000 2.726 220 F HA 0.373 4.903 4.527 0.005 0.000 0.324 220 F C 0.242 176.147 175.800 0.175 0.000 1.140 220 F CA -1.256 56.811 58.000 0.111 0.000 0.964 220 F CB 1.131 40.202 39.000 0.117 0.000 1.399 220 F HN 0.469 nan 8.300 nan 0.000 0.491 221 N N -0.719 118.188 118.700 0.344 0.000 2.325 221 N HA 0.152 4.896 4.740 0.005 0.000 0.182 221 N C -0.660 175.121 175.510 0.453 0.000 1.088 221 N CA 0.291 53.500 53.050 0.266 0.000 0.879 221 N CB 0.514 39.088 38.487 0.144 0.000 0.983 221 N HN 0.514 nan 8.380 nan 0.000 0.471 222 S N -1.037 114.952 115.700 0.482 0.000 2.541 222 S HA 0.335 4.809 4.470 0.005 0.000 0.271 222 S C 0.273 174.877 174.600 0.007 0.000 1.133 222 S CA -0.755 57.629 58.200 0.305 0.000 0.876 222 S CB 1.228 64.527 63.200 0.165 0.000 1.105 222 S HN -0.184 nan 8.310 nan 0.000 0.470 223 L N 2.242 123.209 121.223 -0.427 0.000 2.081 223 L HA -0.147 4.196 4.340 0.005 0.000 0.212 223 L C 3.061 179.797 176.870 -0.223 0.000 1.080 223 L CA 2.097 56.651 54.840 -0.477 0.000 0.754 223 L CB -1.332 40.413 42.059 -0.523 0.000 0.893 223 L HN 0.918 nan 8.230 nan 0.000 0.433 224 Q N -0.883 118.937 119.800 0.034 0.000 2.135 224 Q HA -0.265 4.078 4.340 0.005 0.000 0.204 224 Q C 2.028 178.039 176.000 0.017 0.000 0.981 224 Q CA 1.667 57.574 55.803 0.175 0.000 0.856 224 Q CB -0.644 28.266 28.738 0.286 0.000 0.902 224 Q HN 0.552 nan 8.270 nan 0.000 0.425 225 Q N 0.658 120.465 119.800 0.011 0.000 2.123 225 Q HA 0.031 4.374 4.340 0.005 0.000 0.199 225 Q C 2.230 178.081 176.000 -0.248 0.000 0.966 225 Q CA 0.871 56.691 55.803 0.029 0.000 0.845 225 Q CB -0.013 28.850 28.738 0.208 0.000 0.907 225 Q HN 0.407 nan 8.270 nan 0.000 0.439 226 L N -0.277 120.602 121.223 -0.572 0.000 1.976 226 L HA -0.200 4.143 4.340 0.005 0.000 0.209 226 L C 2.035 178.631 176.870 -0.456 0.000 1.071 226 L CA 1.101 55.266 54.840 -1.126 0.000 0.746 226 L CB -0.299 41.338 42.059 -0.703 0.000 0.890 226 L HN 0.055 nan 8.230 nan 0.000 0.432 227 V N 0.538 120.203 119.914 -0.415 0.000 2.219 227 V HA -0.376 3.747 4.120 0.005 0.000 0.248 227 V C 2.850 178.767 176.094 -0.294 0.000 1.053 227 V CA 2.018 64.045 62.300 -0.454 0.000 1.009 227 V CB -1.427 29.839 31.823 -0.929 0.000 0.636 227 V HN 0.641 nan 8.190 nan 0.000 0.445 228 A N -1.094 121.614 122.820 -0.185 0.000 1.958 228 A HA -0.328 3.995 4.320 0.005 0.000 0.221 228 A C 2.148 179.662 177.584 -0.117 0.000 1.178 228 A CA 2.547 54.530 52.037 -0.091 0.000 0.642 228 A CB -0.871 18.134 19.000 0.008 0.000 0.816 228 A HN 0.698 nan 8.150 nan 0.000 0.453 229 Y N -0.729 119.419 120.300 -0.252 0.000 2.089 229 Y HA -0.266 4.288 4.550 0.005 0.000 0.282 229 Y C 2.110 177.792 175.900 -0.363 0.000 1.139 229 Y CA 2.026 59.957 58.100 -0.281 0.000 1.123 229 Y CB -0.783 37.450 38.460 -0.378 0.000 0.980 229 Y HN 0.381 nan 8.280 nan 0.000 0.493 230 Y N -0.231 119.903 120.300 -0.277 0.000 2.569 230 Y HA -0.133 4.421 4.550 0.006 0.000 0.293 230 Y C 2.560 178.205 175.900 -0.424 0.000 1.144 230 Y CA 1.239 59.117 58.100 -0.370 0.000 1.321 230 Y CB -0.585 37.694 38.460 -0.301 0.000 0.982 230 Y HN 0.082 nan 8.280 nan 0.000 0.558 231 S N -0.482 115.027 115.700 -0.318 0.000 2.481 231 S HA -0.096 4.377 4.470 0.005 0.000 0.231 231 S C 1.680 176.086 174.600 -0.322 0.000 0.996 231 S CA 1.035 59.049 58.200 -0.310 0.000 0.942 231 S CB -0.021 63.042 63.200 -0.228 0.000 0.768 231 S HN 0.516 nan 8.310 nan 0.000 0.520 232 K N -0.135 119.976 120.400 -0.481 0.000 2.286 232 K HA 0.166 4.489 4.320 0.005 0.000 0.203 232 K C -0.062 176.055 176.600 -0.805 0.000 1.078 232 K CA 0.484 56.359 56.287 -0.686 0.000 0.957 232 K CB 0.211 32.146 32.500 -0.942 0.000 1.018 232 K HN 0.333 nan 8.250 nan 0.000 0.484 233 H N -0.515 118.273 119.070 -0.470 0.000 2.547 233 H HA 0.340 4.899 4.556 0.005 0.000 0.342 233 H C 0.424 175.559 175.328 -0.321 0.000 1.048 233 H CA -0.391 55.406 56.048 -0.418 0.000 1.204 233 H CB 1.994 31.437 29.762 -0.532 0.000 1.493 233 H HN 0.119 nan 8.280 nan 0.000 0.511 234 A N 2.497 125.276 122.820 -0.067 0.000 1.851 234 A HA -0.212 4.111 4.320 0.005 0.000 0.216 234 A C 0.520 178.184 177.584 0.134 0.000 1.195 234 A CA 1.679 53.717 52.037 0.002 0.000 0.622 234 A CB -0.588 18.377 19.000 -0.058 0.000 0.831 234 A HN 0.965 nan 8.150 nan 0.000 0.444 235 D N -3.201 117.252 120.400 0.088 0.000 2.746 235 D HA -0.042 4.601 4.640 0.005 0.000 0.236 235 D C 0.772 177.168 176.300 0.159 0.000 1.129 235 D CA 1.742 55.833 54.000 0.152 0.000 0.691 235 D CB -1.385 39.579 40.800 0.274 0.000 1.077 235 D HN 1.403 nan 8.370 nan 0.000 0.432 236 G N -1.903 106.946 108.800 0.083 0.000 2.232 236 G HA2 -0.292 3.671 3.960 0.005 0.000 0.226 236 G HA3 -0.292 3.671 3.960 0.005 0.000 0.226 236 G C 0.487 175.392 174.900 0.008 0.000 0.996 236 G CA 0.048 45.187 45.100 0.064 0.000 0.626 236 G HN 0.491 nan 8.290 nan 0.000 0.509 237 L N 1.140 122.324 121.223 -0.066 0.000 2.472 237 L HA 0.191 4.534 4.340 0.005 0.000 0.260 237 L C 2.723 179.580 176.870 -0.021 0.000 1.209 237 L CA -0.124 54.560 54.840 -0.259 0.000 0.817 237 L CB 0.454 42.283 42.059 -0.382 0.000 1.106 237 L HN 0.520 nan 8.230 nan 0.000 0.479 238 C N -1.184 118.180 119.300 0.107 0.000 2.422 238 C HA 0.012 4.475 4.460 0.005 0.000 0.286 238 C C 0.778 175.882 174.990 0.190 0.000 1.412 238 C CA 0.010 59.138 59.018 0.183 0.000 1.786 238 C CB -1.609 26.283 27.740 0.253 0.000 1.835 238 C HN 0.866 nan 8.230 nan 0.000 0.533 239 H N -0.282 118.792 119.070 0.006 0.000 2.919 239 H HA 0.254 4.814 4.556 0.005 0.000 0.270 239 H C -1.309 173.985 175.328 -0.057 0.000 1.412 239 H CA -0.554 55.489 56.048 -0.009 0.000 1.261 239 H CB 0.835 30.606 29.762 0.015 0.000 1.850 239 H HN 0.291 nan 8.280 nan 0.000 0.478 240 R N 2.670 123.109 120.500 -0.101 0.000 2.438 240 R HA 0.248 4.591 4.340 0.005 0.000 0.287 240 R C -0.097 176.260 176.300 0.095 0.000 1.077 240 R CA -0.520 55.558 56.100 -0.037 0.000 1.034 240 R CB 0.280 30.465 30.300 -0.192 0.000 0.993 240 R HN 0.430 nan 8.270 nan 0.000 0.459 241 L N 6.024 127.133 121.223 -0.191 0.000 2.574 241 L HA 0.002 4.346 4.340 0.005 0.000 0.281 241 L C 1.915 178.599 176.870 -0.311 0.000 1.212 241 L CA -0.212 54.335 54.840 -0.488 0.000 1.082 241 L CB 0.021 41.341 42.059 -1.232 0.000 1.362 241 L HN 0.907 nan 8.230 nan 0.000 0.451 242 T N -1.033 113.502 114.554 -0.031 0.000 2.668 242 T HA -0.055 4.299 4.350 0.005 0.000 0.258 242 T C 0.850 175.646 174.700 0.159 0.000 1.051 242 T CA 0.806 62.944 62.100 0.063 0.000 1.155 242 T CB 0.025 68.951 68.868 0.096 0.000 0.864 242 T HN 0.457 nan 8.240 nan 0.000 0.413 243 T N 2.127 116.845 114.554 0.273 0.000 2.841 243 T HA 0.650 5.004 4.350 0.005 0.000 0.283 243 T C -0.421 174.508 174.700 0.381 0.000 1.000 243 T CA -0.741 61.545 62.100 0.309 0.000 0.977 243 T CB 2.125 71.084 68.868 0.151 0.000 0.979 243 T HN 0.235 nan 8.240 nan 0.000 0.446 244 V N 1.696 121.761 119.914 0.252 0.000 2.999 244 V HA 0.008 4.131 4.120 0.005 0.000 0.307 244 V C 1.046 177.074 176.094 -0.110 0.000 1.084 244 V CA -0.462 61.751 62.300 -0.145 0.000 1.155 244 V CB 0.697 32.571 31.823 0.084 0.000 0.975 244 V HN 1.131 nan 8.190 nan 0.000 0.490 245 C N 7.977 127.161 119.300 -0.194 0.000 2.566 245 C HA 0.349 4.812 4.460 0.005 0.000 0.393 245 C C -1.631 173.382 174.990 0.040 0.000 1.309 245 C CA -1.591 57.348 59.018 -0.131 0.000 1.801 245 C CB -0.241 27.277 27.740 -0.369 0.000 2.493 245 C HN 0.788 nan 8.230 nan 0.000 0.575 246 P HA 0.229 nan 4.420 nan 0.000 0.276 246 P C -0.468 176.903 177.300 0.119 0.000 1.235 246 P CA 0.430 63.582 63.100 0.087 0.000 0.772 246 P CB 1.168 32.899 31.700 0.052 0.000 0.871 247 T N 0.991 115.654 114.554 0.180 0.000 2.901 247 T HA 0.493 4.846 4.350 0.005 0.000 0.293 247 T C -0.362 174.408 174.700 0.117 0.000 1.084 247 T CA -0.472 61.741 62.100 0.188 0.000 1.008 247 T CB 0.908 69.989 68.868 0.355 0.000 1.170 247 T HN 0.390 nan 8.240 nan 0.000 0.509 248 S N 2.006 117.746 115.700 0.068 0.000 2.616 248 S HA 0.527 5.001 4.470 0.005 0.000 0.277 248 S C -0.181 174.362 174.600 -0.095 0.000 1.234 248 S CA -0.962 57.247 58.200 0.016 0.000 1.028 248 S CB 0.500 63.714 63.200 0.023 0.000 0.988 248 S HN 0.727 nan 8.310 nan 0.000 0.522 249 K N 2.653 122.965 120.400 -0.148 0.000 2.489 249 K HA 0.138 4.462 4.320 0.005 0.000 0.278 249 K C -1.833 174.613 176.600 -0.255 0.000 1.000 249 K CA -0.865 55.172 56.287 -0.418 0.000 1.012 249 K CB -0.021 32.382 32.500 -0.161 0.000 0.903 249 K HN 0.536 nan 8.250 nan 0.000 0.485 250 P HA 0.025 nan 4.420 nan 0.000 0.279 250 P C -0.937 176.411 177.300 0.080 0.000 1.282 250 P CA -0.446 62.592 63.100 -0.103 0.000 0.788 250 P CB 0.629 32.242 31.700 -0.144 0.000 1.139 251 Q N 0.262 120.115 119.800 0.088 0.000 2.279 251 Q HA 0.224 4.567 4.340 0.005 0.000 0.256 251 Q C 0.173 176.242 176.000 0.115 0.000 0.937 251 Q CA 0.059 55.957 55.803 0.158 0.000 0.933 251 Q CB 0.465 29.307 28.738 0.174 0.000 1.189 251 Q HN 0.466 nan 8.270 nan 0.000 0.417 252 T N 0.353 114.952 114.554 0.075 0.000 2.832 252 T HA 0.163 4.516 4.350 0.005 0.000 0.296 252 T C 0.369 175.171 174.700 0.169 0.000 0.968 252 T CA -0.919 61.140 62.100 -0.070 0.000 1.107 252 T CB 0.825 69.563 68.868 -0.217 0.000 0.916 252 T HN 0.223 nan 8.240 nan 0.000 0.517 253 Q N 2.393 122.265 119.800 0.120 0.000 2.301 253 Q HA 0.423 4.766 4.340 0.005 0.000 0.262 253 Q C 1.030 177.270 176.000 0.400 0.000 1.168 253 Q CA 1.107 57.052 55.803 0.236 0.000 0.908 253 Q CB -0.128 28.682 28.738 0.121 0.000 1.348 253 Q HN 1.316 nan 8.270 nan 0.000 0.441 254 G N 1.380 110.443 108.800 0.438 0.000 2.705 254 G HA2 -0.219 3.744 3.960 0.005 0.000 0.686 254 G HA3 -0.219 3.744 3.960 0.005 0.000 0.686 254 G C 0.459 175.390 174.900 0.052 0.000 1.285 254 G CA -0.510 44.748 45.100 0.265 0.000 0.800 254 G HN 0.536 nan 8.290 nan 0.000 0.611 255 L N 0.667 121.711 121.223 -0.298 0.000 2.093 255 L HA 0.340 4.683 4.340 0.005 0.000 0.208 255 L C 1.761 178.402 176.870 -0.382 0.000 1.085 255 L CA 2.103 56.665 54.840 -0.464 0.000 0.755 255 L CB -0.702 40.630 42.059 -1.211 0.000 0.904 255 L HN 1.471 nan 8.230 nan 0.000 0.435 256 A N -1.257 121.099 122.820 -0.773 0.000 2.564 256 A HA 0.344 4.667 4.320 0.005 0.000 0.291 256 A C -1.020 175.670 177.584 -1.491 0.000 1.102 256 A CA -0.702 50.474 52.037 -1.435 0.000 0.660 256 A CB 0.782 19.452 19.000 -0.550 0.000 1.283 256 A HN -0.074 nan 8.150 nan 0.000 0.430 257 K N 0.376 119.870 120.400 -1.510 0.000 2.489 257 K HA 0.146 4.469 4.320 0.005 0.000 0.278 257 K C -0.364 175.925 176.600 -0.518 0.000 1.000 257 K CA 1.082 56.813 56.287 -0.926 0.000 1.012 257 K CB 0.034 32.022 32.500 -0.854 0.000 0.903 257 K HN 0.601 nan 8.250 nan 0.000 0.485 258 D N -0.004 120.201 120.400 -0.326 0.000 2.808 258 D HA -0.228 4.415 4.640 0.005 0.000 0.195 258 D C -0.342 175.895 176.300 -0.106 0.000 1.057 258 D CA 1.648 55.547 54.000 -0.169 0.000 1.026 258 D CB -1.004 39.709 40.800 -0.145 0.000 1.115 258 D HN 0.701 nan 8.370 nan 0.000 0.421 259 A N -0.178 122.522 122.820 -0.199 0.000 2.492 259 A HA 0.312 4.635 4.320 0.005 0.000 0.254 259 A C 0.825 178.421 177.584 0.019 0.000 1.091 259 A CA 1.018 52.962 52.037 -0.154 0.000 0.768 259 A CB 0.145 18.938 19.000 -0.345 0.000 1.028 259 A HN 0.571 nan 8.150 nan 0.000 0.498 260 W N 1.286 122.478 121.300 -0.179 0.000 5.565 260 W HA 0.101 4.764 4.660 0.005 0.000 0.159 260 W C -0.686 175.778 176.519 -0.091 0.000 2.343 260 W CA 0.033 57.303 57.345 -0.126 0.000 1.917 260 W CB -0.042 29.361 29.460 -0.094 0.000 0.660 260 W HN 0.641 nan 8.180 nan 0.000 1.118 261 E N 3.110 123.147 120.200 -0.272 0.000 2.042 261 E HA 0.215 4.568 4.350 0.005 0.000 0.260 261 E C 0.139 176.648 176.600 -0.152 0.000 0.975 261 E CA -0.314 55.883 56.400 -0.339 0.000 0.799 261 E CB 0.424 30.004 29.700 -0.200 0.000 1.131 261 E HN 0.187 nan 8.360 nan 0.000 0.423 262 I N 0.083 120.560 120.570 -0.156 0.000 2.499 262 I HA 0.504 4.677 4.170 0.005 0.000 0.296 262 I C -2.141 173.985 176.117 0.015 0.000 0.992 262 I CA -2.587 58.697 61.300 -0.027 0.000 1.297 262 I CB 0.756 38.734 38.000 -0.036 0.000 1.410 262 I HN 0.150 nan 8.210 nan 0.000 0.507 263 P HA 0.032 nan 4.420 nan 0.000 0.266 263 P C 0.224 177.540 177.300 0.027 0.000 1.195 263 P CA -0.072 63.042 63.100 0.023 0.000 0.768 263 P CB 1.006 32.723 31.700 0.029 0.000 0.838 264 R N 3.237 123.706 120.500 -0.051 0.000 2.094 264 R HA -0.189 4.154 4.340 0.005 0.000 0.239 264 R C 1.964 178.264 176.300 0.001 0.000 1.137 264 R CA 1.996 58.043 56.100 -0.089 0.000 0.943 264 R CB -0.341 29.828 30.300 -0.218 0.000 0.850 264 R HN 0.570 nan 8.270 nan 0.000 0.433 265 E N 0.630 120.820 120.200 -0.016 0.000 2.396 265 E HA -0.153 4.200 4.350 0.005 0.000 0.200 265 E C 1.197 177.795 176.600 -0.003 0.000 1.023 265 E CA 1.451 57.843 56.400 -0.013 0.000 0.857 265 E CB -0.179 29.501 29.700 -0.033 0.000 0.775 265 E HN 0.467 nan 8.360 nan 0.000 0.525 266 S N 0.118 115.845 115.700 0.046 0.000 2.603 266 S HA 0.160 4.633 4.470 0.005 0.000 0.220 266 S C 0.759 175.412 174.600 0.090 0.000 0.967 266 S CA -0.385 57.822 58.200 0.012 0.000 0.920 266 S CB -0.253 63.032 63.200 0.142 0.000 0.773 266 S HN 0.175 nan 8.310 nan 0.000 0.529 267 L N 2.595 123.903 121.223 0.142 0.000 2.362 267 L HA 0.571 4.914 4.340 0.005 0.000 0.275 267 L C -0.314 176.593 176.870 0.062 0.000 0.998 267 L CA -0.860 54.076 54.840 0.160 0.000 0.820 267 L CB 1.841 44.042 42.059 0.237 0.000 1.270 267 L HN 0.192 nan 8.230 nan 0.000 0.415 268 R N 4.598 125.110 120.500 0.020 0.000 2.360 268 R HA 0.547 4.891 4.340 0.005 0.000 0.318 268 R C -1.183 175.091 176.300 -0.045 0.000 0.950 268 R CA -0.825 55.257 56.100 -0.031 0.000 0.837 268 R CB 1.220 31.497 30.300 -0.038 0.000 1.165 268 R HN 0.507 nan 8.270 nan 0.000 0.458 269 L N 2.849 123.987 121.223 -0.142 0.000 2.360 269 L HA 0.183 4.526 4.340 0.005 0.000 0.276 269 L C 0.898 177.727 176.870 -0.068 0.000 1.121 269 L CA 0.097 54.809 54.840 -0.212 0.000 0.845 269 L CB 0.588 42.198 42.059 -0.747 0.000 1.143 269 L HN 0.727 nan 8.230 nan 0.000 0.452 270 E N 2.031 122.337 120.200 0.176 0.000 2.279 270 E HA 0.170 4.524 4.350 0.005 0.000 0.199 270 E C -0.449 176.384 176.600 0.388 0.000 0.893 270 E CA 0.133 56.654 56.400 0.201 0.000 0.978 270 E CB 0.838 30.593 29.700 0.092 0.000 0.964 270 E HN 0.363 nan 8.360 nan 0.000 0.486 271 V N 2.187 122.329 119.914 0.380 0.000 2.487 271 V HA 0.214 4.337 4.120 0.005 0.000 0.298 271 V C -0.481 175.450 176.094 -0.271 0.000 1.028 271 V CA -0.891 61.475 62.300 0.110 0.000 0.860 271 V CB 1.728 33.547 31.823 -0.005 0.000 0.991 271 V HN 0.047 nan 8.190 nan 0.000 0.427 272 K N 3.471 123.294 120.400 -0.960 0.000 2.339 272 K HA 0.413 4.736 4.320 0.005 0.000 0.286 272 K C 0.341 176.548 176.600 -0.654 0.000 1.050 272 K CA -0.194 55.154 56.287 -1.566 0.000 0.956 272 K CB 0.701 32.355 32.500 -1.411 0.000 0.990 272 K HN 0.640 nan 8.250 nan 0.000 0.475 273 L N 2.452 123.374 121.223 -0.501 0.000 2.537 273 L HA 0.324 4.668 4.340 0.005 0.000 0.224 273 L C 0.886 177.655 176.870 -0.169 0.000 1.065 273 L CA -0.064 54.646 54.840 -0.217 0.000 0.860 273 L CB 0.850 42.869 42.059 -0.067 0.000 1.086 273 L HN 0.814 nan 8.230 nan 0.000 0.482 274 G N -0.680 107.995 108.800 -0.208 0.000 2.579 274 G HA2 0.285 4.248 3.960 0.005 0.000 0.292 274 G HA3 0.285 4.248 3.960 0.005 0.000 0.292 274 G C -1.688 173.139 174.900 -0.122 0.000 1.484 274 G CA -0.368 44.654 45.100 -0.130 0.000 0.813 274 G HN -0.184 nan 8.290 nan 0.000 0.515 275 Q N 0.734 120.486 119.800 -0.080 0.000 2.607 275 Q HA 0.431 4.774 4.340 0.005 0.000 0.247 275 Q C 0.716 176.697 176.000 -0.032 0.000 1.033 275 Q CA -0.486 55.286 55.803 -0.052 0.000 0.769 275 Q CB 1.168 29.877 28.738 -0.048 0.000 1.169 275 Q HN 0.852 nan 8.270 nan 0.000 0.508 276 G N 0.102 108.893 108.800 -0.015 0.000 2.683 276 G HA2 -0.039 3.925 3.960 0.005 0.000 0.260 276 G HA3 -0.039 3.925 3.960 0.005 0.000 0.260 276 G C 0.925 175.815 174.900 -0.016 0.000 1.238 276 G CA -0.409 44.693 45.100 0.002 0.000 0.934 276 G HN 0.731 nan 8.290 nan 0.000 0.534 277 C N -1.372 117.918 119.300 -0.016 0.000 2.435 277 C HA 0.108 4.572 4.460 0.005 0.000 0.279 277 C C 2.117 176.864 174.990 -0.405 0.000 1.321 277 C CA 0.530 59.420 59.018 -0.213 0.000 1.752 277 C CB -1.179 26.388 27.740 -0.287 0.000 1.959 277 C HN 0.553 nan 8.230 nan 0.000 0.500 278 F N -0.364 119.540 119.950 -0.077 0.000 2.682 278 F HA 0.407 4.938 4.527 0.005 0.000 0.308 278 F C 1.171 176.937 175.800 -0.057 0.000 1.093 278 F CA 0.521 58.471 58.000 -0.084 0.000 1.244 278 F CB 0.130 39.050 39.000 -0.133 0.000 1.052 278 F HN 0.288 nan 8.300 nan 0.000 0.573 279 G N -0.317 108.541 108.800 0.097 0.000 2.490 279 G HA2 0.477 4.441 3.960 0.005 0.000 0.308 279 G HA3 0.477 4.441 3.960 0.005 0.000 0.308 279 G C -1.664 173.267 174.900 0.052 0.000 1.286 279 G CA -0.794 44.346 45.100 0.067 0.000 0.825 279 G HN -0.051 nan 8.290 nan 0.000 0.479 280 E N -1.328 118.917 120.200 0.076 0.000 2.299 280 E HA 0.657 5.010 4.350 0.005 0.000 0.265 280 E C -1.412 175.251 176.600 0.105 0.000 0.911 280 E CA -0.925 55.529 56.400 0.090 0.000 0.789 280 E CB 3.191 33.020 29.700 0.216 0.000 1.246 280 E HN 0.234 nan 8.360 nan 0.000 0.427 281 V N 1.757 121.682 119.914 0.018 0.000 2.577 281 V HA 0.385 4.508 4.120 0.005 0.000 0.303 281 V C -1.516 174.543 176.094 -0.057 0.000 1.042 281 V CA -0.670 61.655 62.300 0.041 0.000 0.872 281 V CB 1.109 32.931 31.823 -0.002 0.000 0.998 281 V HN 0.603 nan 8.190 nan 0.000 0.423 282 W N 3.930 125.199 121.300 -0.051 0.000 2.864 282 W HA 0.692 5.355 4.660 0.006 0.000 0.343 282 W C -0.009 176.506 176.519 -0.008 0.000 1.109 282 W CA -0.660 56.662 57.345 -0.039 0.000 1.192 282 W CB 1.976 31.386 29.460 -0.083 0.000 1.426 282 W HN 0.379 nan 8.180 nan 0.000 0.529 283 M N 2.698 122.430 119.600 0.220 0.000 2.233 283 M HA 0.708 5.191 4.480 0.005 0.000 0.355 283 M C 0.050 176.418 176.300 0.114 0.000 1.191 283 M CA 0.388 55.742 55.300 0.091 0.000 1.101 283 M CB 0.572 33.106 32.600 -0.110 0.000 1.592 283 M HN 0.625 nan 8.290 nan 0.000 0.461 284 G N 2.129 110.974 108.800 0.076 0.000 2.706 284 G HA2 0.603 4.566 3.960 0.005 0.000 0.307 284 G HA3 0.603 4.566 3.960 0.005 0.000 0.307 284 G C -1.768 173.169 174.900 0.062 0.000 1.307 284 G CA -0.506 44.636 45.100 0.069 0.000 0.790 284 G HN 0.553 nan 8.290 nan 0.000 0.503 285 T N 0.197 114.789 114.554 0.063 0.000 2.879 285 T HA 0.404 4.758 4.350 0.005 0.000 0.290 285 T C -1.664 173.107 174.700 0.118 0.000 0.993 285 T CA -0.150 61.993 62.100 0.071 0.000 0.975 285 T CB 1.788 70.661 68.868 0.008 0.000 0.981 285 T HN 0.529 nan 8.240 nan 0.000 0.439 286 W N 4.276 125.565 121.300 -0.019 0.000 2.331 286 W HA 0.482 5.145 4.660 0.005 0.000 0.306 286 W C 0.491 176.988 176.519 -0.037 0.000 1.162 286 W CA -0.515 56.816 57.345 -0.024 0.000 1.232 286 W CB 0.043 29.484 29.460 -0.031 0.000 1.235 286 W HN 0.801 nan 8.180 nan 0.000 0.479 287 N N 4.036 122.241 118.700 -0.825 0.000 2.754 287 N HA -0.190 4.553 4.740 0.005 0.000 0.248 287 N C 0.905 176.161 175.510 -0.423 0.000 1.093 287 N CA 1.965 54.508 53.050 -0.844 0.000 0.699 287 N CB -1.274 36.306 38.487 -1.512 0.000 1.016 287 N HN 1.259 nan 8.380 nan 0.000 0.552 288 G N -2.109 106.541 108.800 -0.251 0.000 2.269 288 G HA2 -0.379 3.584 3.960 0.005 0.000 0.277 288 G HA3 -0.379 3.584 3.960 0.005 0.000 0.277 288 G C 0.917 175.741 174.900 -0.126 0.000 1.008 288 G CA 2.013 47.021 45.100 -0.152 0.000 0.774 288 G HN 1.211 nan 8.290 nan 0.000 0.511 289 T N -5.097 109.385 114.554 -0.120 0.000 3.340 289 T HA 0.270 4.623 4.350 0.005 0.000 0.272 289 T C 0.975 175.658 174.700 -0.029 0.000 0.965 289 T CA 1.101 63.150 62.100 -0.086 0.000 1.040 289 T CB 0.461 69.258 68.868 -0.117 0.000 1.183 289 T HN 0.438 nan 8.240 nan 0.000 0.478 290 T N 3.305 117.875 114.554 0.027 0.000 2.884 290 T HA 0.515 4.868 4.350 0.005 0.000 0.298 290 T C -0.096 174.653 174.700 0.081 0.000 0.998 290 T CA -0.453 61.698 62.100 0.084 0.000 1.124 290 T CB 1.338 70.321 68.868 0.191 0.000 0.931 290 T HN 0.428 nan 8.240 nan 0.000 0.531 291 R N 2.791 123.335 120.500 0.073 0.000 2.205 291 R HA 0.469 4.812 4.340 0.005 0.000 0.342 291 R C -0.575 175.810 176.300 0.142 0.000 1.058 291 R CA -0.448 55.692 56.100 0.066 0.000 0.904 291 R CB -0.337 29.993 30.300 0.050 0.000 1.089 291 R HN 0.569 nan 8.270 nan 0.000 0.471 292 V N 0.659 120.662 119.914 0.148 0.000 3.074 292 V HA 0.963 5.086 4.120 0.005 0.000 0.314 292 V C -0.718 175.511 176.094 0.225 0.000 1.117 292 V CA -0.991 61.443 62.300 0.223 0.000 1.014 292 V CB 1.995 33.939 31.823 0.203 0.000 1.057 292 V HN 0.765 nan 8.190 nan 0.000 0.438 293 A N 2.848 125.824 122.820 0.260 0.000 2.291 293 A HA 0.897 5.221 4.320 0.005 0.000 0.311 293 A C -0.784 176.891 177.584 0.152 0.000 1.224 293 A CA -0.511 51.666 52.037 0.232 0.000 0.821 293 A CB 0.379 19.531 19.000 0.252 0.000 1.172 293 A HN 0.863 nan 8.150 nan 0.000 0.494 294 I N 1.831 122.472 120.570 0.118 0.000 2.404 294 I HA 0.409 4.582 4.170 0.005 0.000 0.293 294 I C 0.175 176.294 176.117 0.003 0.000 0.992 294 I CA -0.341 60.975 61.300 0.026 0.000 1.149 294 I CB 2.033 39.978 38.000 -0.092 0.000 1.315 294 I HN 0.649 nan 8.210 nan 0.000 0.446 295 K N 4.785 125.165 120.400 -0.034 0.000 2.235 295 K HA 0.596 4.919 4.320 0.005 0.000 0.266 295 K C -0.641 175.907 176.600 -0.086 0.000 0.980 295 K CA -0.427 55.846 56.287 -0.024 0.000 0.849 295 K CB 1.224 33.721 32.500 -0.005 0.000 1.098 295 K HN 0.784 nan 8.250 nan 0.000 0.445 296 T N 1.943 116.458 114.554 -0.064 0.000 2.859 296 T HA 0.494 4.847 4.350 0.005 0.000 0.281 296 T C -0.432 174.285 174.700 0.029 0.000 1.005 296 T CA -1.049 61.026 62.100 -0.041 0.000 1.025 296 T CB 0.948 69.783 68.868 -0.055 0.000 0.977 296 T HN 0.241 nan 8.240 nan 0.000 0.458 297 L N 2.162 123.408 121.223 0.038 0.000 2.356 297 L HA 0.534 4.878 4.340 0.005 0.000 0.277 297 L C 0.272 177.158 176.870 0.026 0.000 0.996 297 L CA -1.008 53.840 54.840 0.012 0.000 0.822 297 L CB 1.511 43.526 42.059 -0.073 0.000 1.256 297 L HN 0.895 nan 8.230 nan 0.000 0.413 298 K N 4.170 124.596 120.400 0.043 0.000 2.485 298 K HA 0.144 4.467 4.320 0.005 0.000 0.277 298 K C -2.251 174.360 176.600 0.019 0.000 0.990 298 K CA -0.611 55.697 56.287 0.035 0.000 0.994 298 K CB 0.532 33.053 32.500 0.034 0.000 0.906 298 K HN 0.275 nan 8.250 nan 0.000 0.488 299 P HA 0.011 nan 4.420 nan 0.000 0.270 299 P C 0.322 177.626 177.300 0.006 0.000 1.227 299 P CA 0.789 63.886 63.100 -0.005 0.000 0.788 299 P CB 0.551 32.247 31.700 -0.007 0.000 0.926 300 G N -0.023 108.778 108.800 0.001 0.000 2.328 300 G HA2 -0.349 3.615 3.960 0.005 0.000 0.256 300 G HA3 -0.349 3.615 3.960 0.005 0.000 0.256 300 G C 1.386 176.300 174.900 0.024 0.000 1.014 300 G CA 0.992 46.100 45.100 0.014 0.000 0.620 300 G HN 0.494 nan 8.290 nan 0.000 0.530 301 T N 0.998 115.568 114.554 0.028 0.000 2.620 301 T HA 0.017 4.370 4.350 0.005 0.000 0.267 301 T C 1.186 175.874 174.700 -0.019 0.000 1.044 301 T CA 2.224 64.349 62.100 0.041 0.000 1.161 301 T CB -0.264 68.630 68.868 0.042 0.000 0.862 301 T HN 1.081 nan 8.240 nan 0.000 0.438 302 M N -1.006 118.569 119.600 -0.042 0.000 2.520 302 M HA 0.553 5.036 4.480 0.005 0.000 0.283 302 M C -0.443 175.853 176.300 -0.007 0.000 1.237 302 M CA -1.003 54.279 55.300 -0.031 0.000 0.885 302 M CB 2.124 34.694 32.600 -0.050 0.000 1.727 302 M HN -0.117 nan 8.290 nan 0.000 0.468 303 S N 1.388 117.106 115.700 0.030 0.000 2.498 303 S HA 0.268 4.742 4.470 0.005 0.000 0.281 303 S C -2.015 172.637 174.600 0.087 0.000 1.265 303 S CA -0.668 57.560 58.200 0.048 0.000 1.071 303 S CB 0.274 63.507 63.200 0.055 0.000 0.894 303 S HN 0.615 nan 8.310 nan 0.000 0.491 304 P HA -0.168 nan 4.420 nan 0.000 0.215 304 P C 1.616 179.030 177.300 0.189 0.000 1.157 304 P CA 1.257 64.433 63.100 0.128 0.000 0.868 304 P CB 0.028 31.763 31.700 0.058 0.000 0.788 305 E N 0.237 120.505 120.200 0.113 0.000 2.097 305 E HA -0.222 4.132 4.350 0.005 0.000 0.196 305 E C 2.011 178.671 176.600 0.101 0.000 1.000 305 E CA 1.919 58.375 56.400 0.093 0.000 0.804 305 E CB -1.511 28.227 29.700 0.062 0.000 0.740 305 E HN 0.178 nan 8.360 nan 0.000 0.454 306 A N 1.217 124.103 122.820 0.109 0.000 1.902 306 A HA -0.117 4.206 4.320 0.005 0.000 0.217 306 A C 2.070 179.736 177.584 0.136 0.000 1.181 306 A CA 1.372 53.471 52.037 0.103 0.000 0.623 306 A CB -0.907 18.149 19.000 0.094 0.000 0.818 306 A HN 0.298 nan 8.150 nan 0.000 0.443 307 F N 0.453 120.419 119.950 0.028 0.000 2.069 307 F HA -0.168 4.362 4.527 0.005 0.000 0.298 307 F C 1.899 177.737 175.800 0.063 0.000 1.113 307 F CA 1.794 59.812 58.000 0.030 0.000 1.214 307 F CB -0.545 38.458 39.000 0.006 0.000 0.978 307 F HN 0.159 nan 8.300 nan 0.000 0.474 308 L N 0.072 121.269 121.223 -0.042 0.000 2.081 308 L HA -0.292 4.051 4.340 0.005 0.000 0.212 308 L C 2.690 179.533 176.870 -0.045 0.000 1.080 308 L CA 2.034 56.813 54.840 -0.101 0.000 0.754 308 L CB -0.609 41.485 42.059 0.059 0.000 0.893 308 L HN 0.394 nan 8.230 nan 0.000 0.433 309 Q N -0.437 119.362 119.800 -0.002 0.000 2.046 309 Q HA -0.281 4.062 4.340 0.005 0.000 0.200 309 Q C 2.050 178.052 176.000 0.004 0.000 0.975 309 Q CA 1.803 57.615 55.803 0.016 0.000 0.836 309 Q CB 0.048 28.806 28.738 0.034 0.000 0.896 309 Q HN 0.316 nan 8.270 nan 0.000 0.428 310 E N 0.393 120.588 120.200 -0.008 0.000 2.077 310 E HA -0.143 4.210 4.350 0.005 0.000 0.193 310 E C 1.725 178.320 176.600 -0.008 0.000 0.989 310 E CA 1.556 57.969 56.400 0.022 0.000 0.800 310 E CB -0.443 29.288 29.700 0.051 0.000 0.746 310 E HN 0.455 nan 8.360 nan 0.000 0.452 311 A N 0.671 123.400 122.820 -0.153 0.000 1.948 311 A HA -0.273 4.050 4.320 0.005 0.000 0.220 311 A C 2.108 179.747 177.584 0.091 0.000 1.177 311 A CA 1.851 53.843 52.037 -0.075 0.000 0.636 311 A CB -0.662 18.157 19.000 -0.302 0.000 0.815 311 A HN 0.254 nan 8.150 nan 0.000 0.449 312 Q N -0.270 119.551 119.800 0.035 0.000 2.077 312 Q HA -0.145 4.198 4.340 0.005 0.000 0.206 312 Q C 2.368 178.308 176.000 -0.100 0.000 0.989 312 Q CA 1.819 57.578 55.803 -0.073 0.000 0.853 312 Q CB -1.014 27.697 28.738 -0.046 0.000 0.907 312 Q HN 0.529 nan 8.270 nan 0.000 0.418 313 V N 1.048 120.946 119.914 -0.027 0.000 2.270 313 V HA -0.272 3.851 4.120 0.005 0.000 0.245 313 V C 2.421 178.468 176.094 -0.078 0.000 1.043 313 V CA 1.814 64.099 62.300 -0.024 0.000 1.014 313 V CB -0.723 31.153 31.823 0.088 0.000 0.645 313 V HN 0.326 nan 8.190 nan 0.000 0.447 314 M N 0.134 119.729 119.600 -0.007 0.000 2.110 314 M HA -0.296 4.187 4.480 0.005 0.000 0.257 314 M C 2.353 178.654 176.300 0.002 0.000 1.071 314 M CA 2.258 57.576 55.300 0.030 0.000 1.096 314 M CB -0.870 31.832 32.600 0.171 0.000 1.300 314 M HN 0.217 nan 8.290 nan 0.000 0.411 315 K N 1.202 121.588 120.400 -0.023 0.000 2.293 315 K HA -0.189 4.134 4.320 0.005 0.000 0.204 315 K C 1.281 177.796 176.600 -0.143 0.000 1.045 315 K CA 1.448 57.656 56.287 -0.131 0.000 0.933 315 K CB -0.020 32.162 32.500 -0.531 0.000 0.736 315 K HN 0.411 nan 8.250 nan 0.000 0.463 316 K N 0.246 120.565 120.400 -0.134 0.000 2.444 316 K HA 0.111 4.434 4.320 0.005 0.000 0.193 316 K C 0.099 176.667 176.600 -0.052 0.000 1.024 316 K CA 0.044 56.268 56.287 -0.105 0.000 1.077 316 K CB 0.340 32.771 32.500 -0.115 0.000 0.833 316 K HN 0.102 nan 8.250 nan 0.000 0.517 317 L N 3.196 124.385 121.223 -0.058 0.000 2.288 317 L HA 0.257 4.600 4.340 0.005 0.000 0.283 317 L C -0.666 176.216 176.870 0.021 0.000 1.072 317 L CA -0.688 54.175 54.840 0.039 0.000 0.862 317 L CB 0.368 42.328 42.059 -0.165 0.000 1.245 317 L HN 0.018 nan 8.230 nan 0.000 0.432 318 R N 2.153 122.686 120.500 0.055 0.000 2.387 318 R HA 0.629 4.972 4.340 0.005 0.000 0.314 318 R C -0.667 175.415 176.300 -0.363 0.000 0.958 318 R CA -0.656 55.380 56.100 -0.108 0.000 0.846 318 R CB 1.282 31.554 30.300 -0.047 0.000 1.147 318 R HN 0.409 nan 8.270 nan 0.000 0.447 319 H N 1.105 119.862 119.070 -0.522 0.000 3.085 319 H HA 0.039 4.598 4.556 0.005 0.000 0.356 319 H C -0.106 175.023 175.328 -0.331 0.000 1.178 319 H CA -0.422 55.244 56.048 -0.637 0.000 1.214 319 H CB 2.251 31.341 29.762 -1.121 0.000 1.881 319 H HN 0.868 nan 8.280 nan 0.000 0.538 320 E N 2.675 122.393 120.200 -0.802 0.000 2.209 320 E HA -0.139 4.214 4.350 0.005 0.000 0.196 320 E C 0.121 176.536 176.600 -0.309 0.000 0.993 320 E CA 1.420 57.526 56.400 -0.489 0.000 0.819 320 E CB 0.273 29.688 29.700 -0.475 0.000 0.745 320 E HN 0.247 nan 8.360 nan 0.000 0.477 321 K N 0.374 120.630 120.400 -0.241 0.000 2.576 321 K HA 0.301 4.624 4.320 0.005 0.000 0.209 321 K C -0.580 176.055 176.600 0.057 0.000 1.049 321 K CA -0.025 56.264 56.287 0.004 0.000 1.140 321 K CB 0.626 33.185 32.500 0.099 0.000 0.871 321 K HN 0.204 nan 8.250 nan 0.000 0.479 322 L N 0.793 122.021 121.223 0.008 0.000 2.409 322 L HA 0.341 4.684 4.340 0.005 0.000 0.272 322 L C -0.114 176.794 176.870 0.063 0.000 0.980 322 L CA -1.158 53.701 54.840 0.032 0.000 0.826 322 L CB 2.556 44.540 42.059 -0.125 0.000 1.268 322 L HN -0.293 nan 8.230 nan 0.000 0.407 323 V N 3.485 123.494 119.914 0.159 0.000 2.452 323 V HA -0.091 4.032 4.120 0.005 0.000 0.286 323 V C 0.676 176.812 176.094 0.069 0.000 0.995 323 V CA 0.415 62.761 62.300 0.077 0.000 1.116 323 V CB 0.613 32.474 31.823 0.065 0.000 0.954 323 V HN 0.773 nan 8.190 nan 0.000 0.473 324 Q N 3.426 123.180 119.800 -0.076 0.000 2.392 324 Q HA 0.228 4.571 4.340 0.005 0.000 0.262 324 Q C -0.660 175.170 176.000 -0.282 0.000 1.003 324 Q CA -0.597 55.104 55.803 -0.169 0.000 0.888 324 Q CB 1.027 29.596 28.738 -0.283 0.000 1.260 324 Q HN 0.606 nan 8.270 nan 0.000 0.435 325 L N 3.730 124.862 121.223 -0.151 0.000 2.322 325 L HA 0.199 4.542 4.340 0.005 0.000 0.279 325 L C -0.802 176.040 176.870 -0.047 0.000 1.036 325 L CA 0.251 55.053 54.840 -0.063 0.000 0.807 325 L CB 1.043 43.181 42.059 0.131 0.000 1.226 325 L HN 0.739 nan 8.230 nan 0.000 0.433 326 Y N 2.923 123.302 120.300 0.131 0.000 2.594 326 Y HA 0.728 5.281 4.550 0.006 0.000 0.283 326 Y C 0.665 176.617 175.900 0.088 0.000 1.140 326 Y CA 0.189 58.343 58.100 0.091 0.000 1.261 326 Y CB 0.082 38.536 38.460 -0.010 0.000 1.358 326 Y HN 0.632 nan 8.280 nan 0.000 0.513 327 A N -0.404 122.481 122.820 0.108 0.000 2.586 327 A HA 0.687 5.010 4.320 0.005 0.000 0.291 327 A C -1.714 175.645 177.584 -0.375 0.000 1.062 327 A CA -0.103 51.791 52.037 -0.237 0.000 0.666 327 A CB 0.761 19.582 19.000 -0.299 0.000 1.281 327 A HN 0.274 nan 8.150 nan 0.000 0.421 328 V N -2.108 117.448 119.914 -0.595 0.000 3.114 328 V HA 0.887 5.010 4.120 0.005 0.000 0.308 328 V C -1.103 174.868 176.094 -0.206 0.000 1.168 328 V CA -0.812 61.293 62.300 -0.324 0.000 1.015 328 V CB 1.640 33.208 31.823 -0.424 0.000 1.050 328 V HN 1.105 nan 8.190 nan 0.000 0.433 329 V N 3.166 123.058 119.914 -0.037 0.000 2.293 329 V HA 0.310 4.433 4.120 0.005 0.000 0.275 329 V C 1.260 177.328 176.094 -0.044 0.000 1.021 329 V CA 0.468 62.713 62.300 -0.092 0.000 0.815 329 V CB 0.483 32.182 31.823 -0.206 0.000 1.025 329 V HN 1.077 nan 8.190 nan 0.000 0.448 330 S N 3.313 119.007 115.700 -0.010 0.000 2.368 330 S HA -0.095 4.378 4.470 0.005 0.000 0.225 330 S C 0.760 175.357 174.600 -0.004 0.000 1.030 330 S CA 1.069 59.318 58.200 0.083 0.000 0.999 330 S CB -0.003 63.240 63.200 0.072 0.000 0.844 330 S HN 0.877 nan 8.310 nan 0.000 0.459 331 E N 1.727 121.889 120.200 -0.063 0.000 2.366 331 E HA 0.180 4.534 4.350 0.005 0.000 0.266 331 E C -0.273 176.251 176.600 -0.127 0.000 1.051 331 E CA -0.160 56.193 56.400 -0.079 0.000 0.884 331 E CB 0.515 30.166 29.700 -0.081 0.000 1.006 331 E HN 0.342 nan 8.360 nan 0.000 0.417 332 E N 2.671 122.809 120.200 -0.103 0.000 2.392 332 E HA 0.063 4.417 4.350 0.005 0.000 0.264 332 E C -2.050 174.477 176.600 -0.122 0.000 1.024 332 E CA -1.526 54.809 56.400 -0.108 0.000 0.903 332 E CB -0.039 29.619 29.700 -0.070 0.000 0.963 332 E HN 0.269 nan 8.360 nan 0.000 0.432 333 P HA 0.118 nan 4.420 nan 0.000 0.274 333 P C -0.261 176.985 177.300 -0.091 0.000 1.291 333 P CA 0.030 63.095 63.100 -0.059 0.000 0.815 333 P CB 0.040 31.766 31.700 0.044 0.000 0.897 334 I N 3.535 124.031 120.570 -0.124 0.000 2.845 334 I HA -0.114 4.059 4.170 0.005 0.000 0.296 334 I C 0.278 176.429 176.117 0.057 0.000 1.216 334 I CA 0.802 61.985 61.300 -0.195 0.000 1.438 334 I CB -0.100 37.590 38.000 -0.518 0.000 1.342 334 I HN 0.299 nan 8.210 nan 0.000 0.577 335 Y N 5.877 126.074 120.300 -0.170 0.000 2.446 335 Y HA 0.600 5.153 4.550 0.006 0.000 0.345 335 Y C 0.116 175.988 175.900 -0.047 0.000 0.984 335 Y CA -1.497 56.547 58.100 -0.094 0.000 1.058 335 Y CB 1.639 40.065 38.460 -0.058 0.000 1.220 335 Y HN 0.262 nan 8.280 nan 0.000 0.455 336 I N 3.661 124.304 120.570 0.123 0.000 2.410 336 I HA 0.396 4.569 4.170 0.005 0.000 0.286 336 I C -1.010 175.149 176.117 0.071 0.000 1.009 336 I CA -0.964 60.404 61.300 0.113 0.000 1.111 336 I CB 1.634 39.703 38.000 0.115 0.000 1.262 336 I HN 0.113 nan 8.210 nan 0.000 0.443 337 V N 5.628 125.585 119.914 0.071 0.000 2.328 337 V HA 0.766 4.890 4.120 0.005 0.000 0.278 337 V C 0.573 176.760 176.094 0.156 0.000 1.021 337 V CA -0.129 62.232 62.300 0.101 0.000 0.838 337 V CB 0.974 32.839 31.823 0.070 0.000 0.999 337 V HN 0.973 nan 8.190 nan 0.000 0.447 338 G N 3.705 112.602 108.800 0.162 0.000 3.086 338 G HA2 0.590 4.554 3.960 0.005 0.000 0.282 338 G HA3 0.590 4.554 3.960 0.005 0.000 0.282 338 G C -0.638 174.361 174.900 0.165 0.000 1.343 338 G CA -0.700 44.441 45.100 0.069 0.000 0.895 338 G HN 0.732 nan 8.290 nan 0.000 0.557 339 E N -0.596 119.578 120.200 -0.044 0.000 2.366 339 E HA 0.148 4.501 4.350 0.005 0.000 0.266 339 E C -1.117 175.560 176.600 0.129 0.000 1.015 339 E CA -0.556 55.919 56.400 0.126 0.000 0.906 339 E CB 0.786 30.486 29.700 0.001 0.000 0.979 339 E HN 0.397 nan 8.360 nan 0.000 0.443 340 Y N 5.946 126.324 120.300 0.131 0.000 2.587 340 Y HA 0.097 4.651 4.550 0.006 0.000 0.344 340 Y C -0.564 175.375 175.900 0.065 0.000 1.061 340 Y CA -0.594 57.560 58.100 0.090 0.000 1.370 340 Y CB 0.470 38.988 38.460 0.096 0.000 1.163 340 Y HN 0.516 nan 8.280 nan 0.000 0.527 341 M N 6.896 126.006 119.600 -0.817 0.000 2.069 341 M HA 0.118 4.602 4.480 0.005 0.000 0.349 341 M C 1.379 177.105 176.300 -0.957 0.000 1.194 341 M CA -0.095 54.806 55.300 -0.665 0.000 1.081 341 M CB 0.952 33.369 32.600 -0.304 0.000 1.500 341 M HN 0.899 nan 8.290 nan 0.000 0.438 342 S N 4.029 119.218 115.700 -0.851 0.000 2.377 342 S HA -0.192 4.281 4.470 0.005 0.000 0.224 342 S C 1.278 175.848 174.600 -0.051 0.000 1.042 342 S CA 1.303 59.347 58.200 -0.260 0.000 1.086 342 S CB -0.417 62.846 63.200 0.106 0.000 0.995 342 S HN 0.711 nan 8.310 nan 0.000 0.428 343 K N 2.486 122.871 120.400 -0.024 0.000 2.664 343 K HA 0.223 4.546 4.320 0.005 0.000 0.193 343 K C 1.275 177.936 176.600 0.103 0.000 1.028 343 K CA 0.246 56.587 56.287 0.089 0.000 1.005 343 K CB -1.264 31.318 32.500 0.136 0.000 0.815 343 K HN 0.635 nan 8.250 nan 0.000 0.496 344 G N 1.246 110.056 108.800 0.015 0.000 2.740 344 G HA2 -0.335 3.628 3.960 0.005 0.000 0.250 344 G HA3 -0.335 3.628 3.960 0.005 0.000 0.250 344 G C -0.181 174.732 174.900 0.022 0.000 1.358 344 G CA -0.163 44.953 45.100 0.026 0.000 0.897 344 G HN 0.387 nan 8.290 nan 0.000 0.567 345 S N -0.839 114.876 115.700 0.026 0.000 2.549 345 S HA 0.264 4.737 4.470 0.005 0.000 0.286 345 S C 1.613 176.239 174.600 0.044 0.000 1.314 345 S CA 0.392 58.601 58.200 0.015 0.000 1.062 345 S CB 1.198 64.402 63.200 0.008 0.000 0.865 345 S HN 1.960 nan 8.310 nan 0.000 0.498 346 L N 4.440 125.659 121.223 -0.007 0.000 2.265 346 L HA 0.071 4.414 4.340 0.005 0.000 0.215 346 L C 1.747 178.656 176.870 0.066 0.000 1.117 346 L CA 1.511 56.337 54.840 -0.023 0.000 0.782 346 L CB -1.013 40.998 42.059 -0.079 0.000 0.914 346 L HN 0.849 nan 8.230 nan 0.000 0.441 347 L N -0.309 120.949 121.223 0.058 0.000 1.961 347 L HA -0.165 4.179 4.340 0.005 0.000 0.209 347 L C 2.154 179.085 176.870 0.101 0.000 1.075 347 L CA 2.030 56.914 54.840 0.073 0.000 0.749 347 L CB -1.202 40.889 42.059 0.052 0.000 0.890 347 L HN 0.259 nan 8.230 nan 0.000 0.433 348 D N -0.614 119.841 120.400 0.090 0.000 2.160 348 D HA -0.322 4.321 4.640 0.005 0.000 0.189 348 D C 2.134 178.509 176.300 0.125 0.000 1.003 348 D CA 2.164 56.215 54.000 0.085 0.000 0.846 348 D CB -0.542 40.300 40.800 0.069 0.000 0.949 348 D HN 0.455 nan 8.370 nan 0.000 0.446 349 F N 0.563 120.509 119.950 -0.007 0.000 2.154 349 F HA -0.236 4.294 4.527 0.005 0.000 0.301 349 F C 2.140 177.936 175.800 -0.005 0.000 1.087 349 F CA 0.689 58.684 58.000 -0.007 0.000 1.274 349 F CB -0.008 38.987 39.000 -0.007 0.000 1.009 349 F HN -0.058 nan 8.300 nan 0.000 0.485 350 L N 1.171 122.615 121.223 0.370 0.000 2.083 350 L HA -0.154 4.189 4.340 0.005 0.000 0.209 350 L C 1.392 178.323 176.870 0.101 0.000 1.083 350 L CA 1.509 56.495 54.840 0.243 0.000 0.752 350 L CB -1.075 41.072 42.059 0.148 0.000 0.899 350 L HN 0.124 nan 8.230 nan 0.000 0.433 351 K N -1.160 119.275 120.400 0.058 0.000 2.148 351 K HA 0.551 4.874 4.320 0.005 0.000 0.239 351 K C 0.628 177.199 176.600 -0.048 0.000 1.018 351 K CA 0.011 56.301 56.287 0.005 0.000 0.923 351 K CB 0.263 32.771 32.500 0.013 0.000 1.117 351 K HN 0.148 nan 8.250 nan 0.000 0.477 352 G N 0.960 109.726 108.800 -0.057 0.000 2.645 352 G HA2 -0.388 3.575 3.960 0.005 0.000 0.239 352 G HA3 -0.388 3.575 3.960 0.005 0.000 0.239 352 G C 0.739 175.564 174.900 -0.125 0.000 1.331 352 G CA 0.583 45.633 45.100 -0.085 0.000 0.890 352 G HN 0.898 nan 8.290 nan 0.000 0.572 353 E N -1.072 119.042 120.200 -0.143 0.000 2.106 353 E HA -0.114 4.239 4.350 0.005 0.000 0.192 353 E C 2.445 178.913 176.600 -0.219 0.000 0.984 353 E CA 2.640 58.936 56.400 -0.173 0.000 0.806 353 E CB -0.830 28.782 29.700 -0.146 0.000 0.750 353 E HN 0.971 nan 8.360 nan 0.000 0.458 354 T N -0.819 113.553 114.554 -0.303 0.000 2.685 354 T HA -0.181 4.173 4.350 0.005 0.000 0.268 354 T C 1.832 176.279 174.700 -0.423 0.000 1.034 354 T CA 1.317 63.087 62.100 -0.550 0.000 1.149 354 T CB -0.765 67.490 68.868 -1.021 0.000 0.860 354 T HN 0.350 nan 8.240 nan 0.000 0.449 355 G N 1.174 109.837 108.800 -0.229 0.000 3.523 355 G HA2 0.327 4.290 3.960 0.005 0.000 0.270 355 G HA3 0.327 4.290 3.960 0.005 0.000 0.270 355 G C 1.063 175.936 174.900 -0.045 0.000 1.134 355 G CA 0.166 45.246 45.100 -0.033 0.000 0.825 355 G HN 0.714 nan 8.290 nan 0.000 0.534 356 K N -0.593 119.732 120.400 -0.126 0.000 2.021 356 K HA 0.003 4.327 4.320 0.005 0.000 0.205 356 K C 0.726 177.226 176.600 -0.166 0.000 1.047 356 K CA 0.696 56.860 56.287 -0.205 0.000 0.943 356 K CB -0.226 32.059 32.500 -0.359 0.000 0.725 356 K HN 0.131 nan 8.250 nan 0.000 0.439 357 Y N 1.659 121.952 120.300 -0.012 0.000 2.775 357 Y HA 0.322 4.874 4.550 0.005 0.000 0.349 357 Y C -0.309 175.599 175.900 0.013 0.000 1.094 357 Y CA -0.860 57.239 58.100 -0.002 0.000 1.467 357 Y CB -0.263 38.194 38.460 -0.006 0.000 1.272 357 Y HN 0.034 nan 8.280 nan 0.000 0.515 358 L N 1.951 123.259 121.223 0.142 0.000 2.290 358 L HA 0.313 4.656 4.340 0.005 0.000 0.284 358 L C 0.158 177.081 176.870 0.088 0.000 1.078 358 L CA -0.369 54.541 54.840 0.117 0.000 0.815 358 L CB 0.429 42.557 42.059 0.114 0.000 1.162 358 L HN 0.079 nan 8.230 nan 0.000 0.435 359 R N 2.862 123.401 120.500 0.064 0.000 2.782 359 R HA 0.281 4.624 4.340 0.005 0.000 0.258 359 R C 0.935 177.248 176.300 0.021 0.000 1.055 359 R CA -0.849 55.271 56.100 0.033 0.000 1.065 359 R CB 1.024 31.324 30.300 -0.001 0.000 1.172 359 R HN 0.627 nan 8.270 nan 0.000 0.510 360 L N 1.764 122.998 121.223 0.019 0.000 1.978 360 L HA -0.177 4.166 4.340 0.005 0.000 0.218 360 L C -0.729 176.172 176.870 0.051 0.000 1.075 360 L CA 2.242 57.106 54.840 0.040 0.000 0.767 360 L CB -1.142 40.975 42.059 0.097 0.000 0.890 360 L HN 0.378 nan 8.230 nan 0.000 0.434 361 P HA -0.215 nan 4.420 nan 0.000 0.217 361 P C 1.272 178.593 177.300 0.034 0.000 1.151 361 P CA 1.531 64.639 63.100 0.014 0.000 0.849 361 P CB 0.080 31.618 31.700 -0.269 0.000 0.787 362 Q N -1.319 118.487 119.800 0.010 0.000 2.096 362 Q HA -0.013 4.330 4.340 0.005 0.000 0.197 362 Q C 2.174 178.184 176.000 0.017 0.000 0.964 362 Q CA 0.967 56.781 55.803 0.019 0.000 0.838 362 Q CB -0.730 28.029 28.738 0.033 0.000 0.906 362 Q HN 0.220 nan 8.270 nan 0.000 0.444 363 L N -0.409 120.824 121.223 0.016 0.000 2.012 363 L HA -0.214 4.130 4.340 0.005 0.000 0.210 363 L C 2.206 179.068 176.870 -0.014 0.000 1.073 363 L CA 0.903 55.744 54.840 0.001 0.000 0.748 363 L CB -0.662 41.396 42.059 -0.002 0.000 0.891 363 L HN 0.123 nan 8.230 nan 0.000 0.431 364 V N 0.347 120.246 119.914 -0.025 0.000 2.252 364 V HA -0.400 3.724 4.120 0.005 0.000 0.249 364 V C 2.255 178.351 176.094 0.004 0.000 1.056 364 V CA 2.370 64.641 62.300 -0.049 0.000 1.022 364 V CB -0.636 31.112 31.823 -0.125 0.000 0.641 364 V HN 0.560 nan 8.190 nan 0.000 0.445 365 D N -0.633 119.779 120.400 0.021 0.000 2.116 365 D HA -0.267 4.376 4.640 0.005 0.000 0.193 365 D C 2.077 178.389 176.300 0.020 0.000 0.998 365 D CA 2.064 56.079 54.000 0.025 0.000 0.836 365 D CB -0.176 40.636 40.800 0.020 0.000 0.951 365 D HN 0.386 nan 8.370 nan 0.000 0.449 366 M N 0.140 119.742 119.600 0.002 0.000 2.108 366 M HA -0.150 4.333 4.480 0.005 0.000 0.261 366 M C 2.265 178.586 176.300 0.035 0.000 1.066 366 M CA 1.820 57.114 55.300 -0.009 0.000 1.107 366 M CB -0.307 32.266 32.600 -0.044 0.000 1.356 366 M HN 0.178 nan 8.290 nan 0.000 0.406 367 A N 0.035 122.885 122.820 0.050 0.000 1.877 367 A HA -0.083 4.241 4.320 0.005 0.000 0.216 367 A C 2.372 180.109 177.584 0.255 0.000 1.186 367 A CA 2.020 54.142 52.037 0.140 0.000 0.620 367 A CB -1.183 17.874 19.000 0.095 0.000 0.822 367 A HN 0.506 nan 8.150 nan 0.000 0.443 368 A N -1.031 121.883 122.820 0.156 0.000 1.972 368 A HA -0.189 4.134 4.320 0.005 0.000 0.219 368 A C 2.110 179.750 177.584 0.094 0.000 1.169 368 A CA 1.600 53.712 52.037 0.125 0.000 0.635 368 A CB -0.487 18.556 19.000 0.073 0.000 0.810 368 A HN 0.674 nan 8.150 nan 0.000 0.446 369 Q N -0.564 119.283 119.800 0.077 0.000 2.079 369 Q HA -0.076 4.267 4.340 0.005 0.000 0.200 369 Q C 2.032 178.072 176.000 0.066 0.000 0.974 369 Q CA 1.399 57.234 55.803 0.053 0.000 0.840 369 Q CB -0.262 28.490 28.738 0.023 0.000 0.898 369 Q HN 0.758 nan 8.270 nan 0.000 0.430 370 I N 0.563 121.200 120.570 0.111 0.000 2.179 370 I HA -0.278 3.895 4.170 0.005 0.000 0.242 370 I C 2.491 178.627 176.117 0.031 0.000 1.088 370 I CA 0.902 62.282 61.300 0.132 0.000 1.357 370 I CB -0.587 37.587 38.000 0.291 0.000 1.051 370 I HN 0.148 nan 8.210 nan 0.000 0.409 371 A N 0.381 123.242 122.820 0.068 0.000 1.859 371 A HA -0.324 3.999 4.320 0.005 0.000 0.217 371 A C 2.522 180.026 177.584 -0.132 0.000 1.198 371 A CA 2.621 54.577 52.037 -0.135 0.000 0.629 371 A CB -1.192 17.800 19.000 -0.014 0.000 0.830 371 A HN 0.418 nan 8.150 nan 0.000 0.446 372 S N -0.788 114.900 115.700 -0.019 0.000 2.381 372 S HA -0.165 4.308 4.470 0.005 0.000 0.230 372 S C 2.017 176.582 174.600 -0.058 0.000 1.052 372 S CA 2.271 60.479 58.200 0.014 0.000 1.068 372 S CB -0.916 62.336 63.200 0.086 0.000 0.918 372 S HN 0.839 nan 8.310 nan 0.000 0.448 373 G N 1.376 110.140 108.800 -0.060 0.000 2.433 373 G HA2 -0.168 3.795 3.960 0.005 0.000 0.216 373 G HA3 -0.168 3.795 3.960 0.005 0.000 0.216 373 G C 1.457 176.187 174.900 -0.283 0.000 1.186 373 G CA 1.140 46.153 45.100 -0.146 0.000 0.779 373 G HN 0.444 nan 8.290 nan 0.000 0.543 374 M N 1.399 120.757 119.600 -0.403 0.000 2.202 374 M HA -0.010 4.474 4.480 0.005 0.000 0.262 374 M C 2.928 178.954 176.300 -0.458 0.000 1.063 374 M CA 1.019 55.889 55.300 -0.716 0.000 1.097 374 M CB -1.339 30.119 32.600 -1.903 0.000 1.382 374 M HN 0.337 nan 8.290 nan 0.000 0.413 375 A N -0.880 121.783 122.820 -0.261 0.000 1.908 375 A HA -0.230 4.093 4.320 0.005 0.000 0.218 375 A C 2.164 179.718 177.584 -0.052 0.000 1.181 375 A CA 1.633 53.646 52.037 -0.040 0.000 0.627 375 A CB -1.114 17.885 19.000 -0.001 0.000 0.818 375 A HN 0.579 nan 8.150 nan 0.000 0.445 376 Y N 0.148 120.244 120.300 -0.341 0.000 2.314 376 Y HA -0.064 4.489 4.550 0.005 0.000 0.293 376 Y C 2.098 177.852 175.900 -0.244 0.000 1.129 376 Y CA 1.512 59.399 58.100 -0.355 0.000 1.201 376 Y CB -0.115 37.905 38.460 -0.733 0.000 0.999 376 Y HN 0.047 nan 8.280 nan 0.000 0.541 377 V N 1.173 121.030 119.914 -0.096 0.000 2.332 377 V HA -0.307 3.817 4.120 0.005 0.000 0.248 377 V C 2.381 178.442 176.094 -0.056 0.000 1.055 377 V CA 2.317 64.559 62.300 -0.097 0.000 1.038 377 V CB -0.725 31.106 31.823 0.013 0.000 0.651 377 V HN 0.514 nan 8.190 nan 0.000 0.450 378 E N 0.343 120.543 120.200 -0.000 0.000 2.038 378 E HA -0.259 4.094 4.350 0.005 0.000 0.195 378 E C 2.488 179.076 176.600 -0.019 0.000 1.000 378 E CA 1.538 57.978 56.400 0.066 0.000 0.803 378 E CB -0.093 29.705 29.700 0.163 0.000 0.750 378 E HN 0.510 nan 8.360 nan 0.000 0.448 379 R N -0.542 119.908 120.500 -0.084 0.000 2.152 379 R HA -0.073 4.270 4.340 0.005 0.000 0.232 379 R C 2.081 178.270 176.300 -0.184 0.000 1.117 379 R CA 1.068 57.100 56.100 -0.113 0.000 0.981 379 R CB -0.080 30.148 30.300 -0.119 0.000 0.870 379 R HN 0.290 nan 8.270 nan 0.000 0.451 380 M N 0.176 119.591 119.600 -0.307 0.000 2.618 380 M HA 0.016 4.499 4.480 0.005 0.000 0.240 380 M C -0.172 176.060 176.300 -0.113 0.000 1.123 380 M CA 0.385 55.492 55.300 -0.322 0.000 1.060 380 M CB -0.981 31.273 32.600 -0.576 0.000 1.535 380 M HN 0.039 nan 8.290 nan 0.000 0.507 381 N N 0.351 119.025 118.700 -0.043 0.000 2.696 381 N HA -0.233 4.510 4.740 0.005 0.000 0.256 381 N C -1.062 174.516 175.510 0.113 0.000 1.031 381 N CA 0.503 53.571 53.050 0.030 0.000 0.730 381 N CB -1.099 37.396 38.487 0.013 0.000 0.894 381 N HN 0.433 nan 8.380 nan 0.000 0.544 382 Y N -1.049 119.224 120.300 -0.045 0.000 2.693 382 Y HA 0.794 5.347 4.550 0.005 0.000 0.331 382 Y C -0.617 175.309 175.900 0.043 0.000 1.092 382 Y CA -0.813 57.276 58.100 -0.018 0.000 1.131 382 Y CB 1.572 39.990 38.460 -0.070 0.000 1.318 382 Y HN -0.119 nan 8.280 nan 0.000 0.510 383 V N 2.767 122.429 119.914 -0.420 0.000 2.733 383 V HA 0.185 4.309 4.120 0.005 0.000 0.306 383 V C 0.267 176.265 176.094 -0.161 0.000 1.084 383 V CA -0.729 61.473 62.300 -0.163 0.000 0.905 383 V CB 1.327 33.081 31.823 -0.116 0.000 1.010 383 V HN 0.966 nan 8.190 nan 0.000 0.424 384 H N 3.976 123.088 119.070 0.069 0.000 2.317 384 H HA 0.116 4.675 4.556 0.006 0.000 0.304 384 H C 1.646 177.011 175.328 0.061 0.000 1.067 384 H CA 2.084 58.227 56.048 0.158 0.000 1.352 384 H CB 0.368 30.255 29.762 0.209 0.000 1.398 384 H HN 0.721 nan 8.280 nan 0.000 0.510 385 R N -0.636 120.035 120.500 0.286 0.000 3.840 385 R HA -0.179 4.164 4.340 0.005 0.000 0.464 385 R C -0.510 175.867 176.300 0.129 0.000 0.986 385 R CA 1.276 57.436 56.100 0.101 0.000 1.305 385 R CB -1.344 28.860 30.300 -0.161 0.000 1.950 385 R HN 0.399 nan 8.270 nan 0.000 0.526 386 D N 0.005 120.584 120.400 0.297 0.000 2.996 386 D HA 0.102 4.746 4.640 0.005 0.000 0.343 386 D C -0.963 175.217 176.300 -0.201 0.000 1.574 386 D CA -0.351 53.699 54.000 0.083 0.000 0.773 386 D CB 0.233 41.121 40.800 0.146 0.000 1.241 386 D HN 0.075 nan 8.370 nan 0.000 0.469 387 L N 2.364 123.384 121.223 -0.337 0.000 2.410 387 L HA 0.509 4.853 4.340 0.005 0.000 0.273 387 L C -0.067 176.682 176.870 -0.201 0.000 1.152 387 L CA 0.697 55.262 54.840 -0.459 0.000 0.855 387 L CB 0.067 42.020 42.059 -0.178 0.000 1.129 387 L HN 0.295 nan 8.230 nan 0.000 0.463 388 R N 3.326 123.693 120.500 -0.222 0.000 2.825 388 R HA 0.551 4.894 4.340 0.005 0.000 0.274 388 R C 0.114 176.340 176.300 -0.123 0.000 1.026 388 R CA -0.371 55.592 56.100 -0.228 0.000 0.867 388 R CB 0.143 29.968 30.300 -0.791 0.000 1.268 388 R HN 0.479 nan 8.270 nan 0.000 0.491 389 A N 1.423 124.229 122.820 -0.023 0.000 1.884 389 A HA -0.226 4.097 4.320 0.005 0.000 0.219 389 A C 2.265 179.827 177.584 -0.037 0.000 1.197 389 A CA 2.812 54.849 52.037 -0.000 0.000 0.637 389 A CB -1.163 17.872 19.000 0.059 0.000 0.827 389 A HN 0.953 nan 8.150 nan 0.000 0.450 390 A N -0.535 122.237 122.820 -0.079 0.000 2.032 390 A HA -0.179 4.144 4.320 0.005 0.000 0.221 390 A C 1.382 178.925 177.584 -0.069 0.000 1.165 390 A CA 1.751 53.740 52.037 -0.079 0.000 0.645 390 A CB -0.487 18.434 19.000 -0.132 0.000 0.807 390 A HN 0.537 nan 8.150 nan 0.000 0.453 391 N N 0.062 118.713 118.700 -0.082 0.000 2.376 391 N HA 0.238 4.982 4.740 0.005 0.000 0.249 391 N C -0.902 174.616 175.510 0.013 0.000 1.140 391 N CA 0.152 53.187 53.050 -0.025 0.000 0.870 391 N CB 0.581 39.062 38.487 -0.011 0.000 1.124 391 N HN 0.233 nan 8.380 nan 0.000 0.505 392 I N 1.539 122.105 120.570 -0.007 0.000 2.439 392 I HA 0.335 4.509 4.170 0.005 0.000 0.283 392 I C -0.011 176.089 176.117 -0.028 0.000 1.023 392 I CA -0.473 60.826 61.300 -0.001 0.000 1.100 392 I CB 1.597 39.591 38.000 -0.010 0.000 1.238 392 I HN -0.183 nan 8.210 nan 0.000 0.445 393 L N 5.824 127.029 121.223 -0.030 0.000 2.357 393 L HA 0.599 4.942 4.340 0.005 0.000 0.273 393 L C -0.100 176.708 176.870 -0.104 0.000 1.080 393 L CA -0.936 53.867 54.840 -0.063 0.000 0.803 393 L CB 1.994 44.014 42.059 -0.064 0.000 1.174 393 L HN 0.217 nan 8.230 nan 0.000 0.443 394 V N 0.854 120.687 119.914 -0.135 0.000 2.612 394 V HA 0.793 4.916 4.120 0.005 0.000 0.301 394 V C 0.475 176.488 176.094 -0.134 0.000 1.046 394 V CA -0.451 61.731 62.300 -0.196 0.000 0.946 394 V CB 1.425 33.035 31.823 -0.354 0.000 1.003 394 V HN 0.912 nan 8.190 nan 0.000 0.459 395 G N 1.350 110.077 108.800 -0.122 0.000 2.733 395 G HA2 0.622 4.585 3.960 0.005 0.000 0.288 395 G HA3 0.622 4.585 3.960 0.005 0.000 0.288 395 G C -1.173 173.705 174.900 -0.036 0.000 1.373 395 G CA -0.700 44.356 45.100 -0.073 0.000 0.895 395 G HN 0.576 nan 8.290 nan 0.000 0.479 396 E N 0.650 120.847 120.200 -0.005 0.000 2.442 396 E HA 0.167 4.520 4.350 0.005 0.000 0.262 396 E C 0.544 177.147 176.600 0.005 0.000 1.004 396 E CA 0.669 57.080 56.400 0.019 0.000 0.928 396 E CB 0.221 29.938 29.700 0.027 0.000 0.937 396 E HN 0.467 nan 8.360 nan 0.000 0.446 397 N N 1.968 120.679 118.700 0.018 0.000 2.901 397 N HA -0.203 4.540 4.740 0.005 0.000 0.248 397 N C -0.561 174.946 175.510 -0.006 0.000 1.044 397 N CA 0.711 53.766 53.050 0.008 0.000 0.847 397 N CB -0.811 37.673 38.487 -0.005 0.000 1.127 397 N HN 0.465 nan 8.380 nan 0.000 0.562 398 L N -1.906 119.307 121.223 -0.017 0.000 3.938 398 L HA -0.180 4.164 4.340 0.005 0.000 0.405 398 L C -0.455 176.354 176.870 -0.102 0.000 1.202 398 L CA 0.455 55.249 54.840 -0.076 0.000 0.920 398 L CB -1.481 40.559 42.059 -0.032 0.000 2.054 398 L HN 0.107 nan 8.230 nan 0.000 0.815 399 V N -0.297 119.564 119.914 -0.088 0.000 2.649 399 V HA 0.288 4.411 4.120 0.005 0.000 0.292 399 V C 0.761 176.794 176.094 -0.103 0.000 1.055 399 V CA -0.110 62.143 62.300 -0.078 0.000 1.023 399 V CB 1.493 33.282 31.823 -0.056 0.000 0.992 399 V HN 0.482 nan 8.190 nan 0.000 0.480 400 C N 5.724 124.978 119.300 -0.077 0.000 2.379 400 C HA 0.626 5.089 4.460 0.005 0.000 0.323 400 C C -0.004 174.967 174.990 -0.031 0.000 1.262 400 C CA -1.139 57.838 59.018 -0.068 0.000 1.581 400 C CB 0.843 28.550 27.740 -0.054 0.000 2.221 400 C HN 0.866 nan 8.230 nan 0.000 0.497 401 K N 2.182 122.570 120.400 -0.021 0.000 2.422 401 K HA 0.647 4.971 4.320 0.005 0.000 0.251 401 K C -1.246 175.392 176.600 0.064 0.000 0.933 401 K CA -0.582 55.716 56.287 0.018 0.000 0.798 401 K CB 2.138 34.641 32.500 0.005 0.000 1.238 401 K HN 0.388 nan 8.250 nan 0.000 0.428 402 V N 2.065 122.054 119.914 0.124 0.000 2.546 402 V HA 0.541 4.664 4.120 0.005 0.000 0.284 402 V C 0.021 176.333 176.094 0.362 0.000 1.050 402 V CA -0.320 62.112 62.300 0.220 0.000 0.981 402 V CB 1.117 33.092 31.823 0.255 0.000 0.990 402 V HN 0.947 nan 8.190 nan 0.000 0.474 403 A N 2.721 125.728 122.820 0.313 0.000 2.435 403 A HA 0.739 5.062 4.320 0.005 0.000 0.296 403 A C -0.018 177.627 177.584 0.102 0.000 1.147 403 A CA -0.432 51.693 52.037 0.146 0.000 0.775 403 A CB 1.053 20.067 19.000 0.024 0.000 1.340 403 A HN 0.810 nan 8.150 nan 0.000 0.427 404 D N -0.900 119.327 120.400 -0.287 0.000 2.870 404 D HA -0.150 4.493 4.640 0.005 0.000 0.228 404 D C -0.411 175.645 176.300 -0.408 0.000 1.147 404 D CA 1.531 55.377 54.000 -0.257 0.000 0.757 404 D CB -1.768 39.026 40.800 -0.011 0.000 1.091 404 D HN 0.542 nan 8.370 nan 0.000 0.429 405 F N -1.138 118.572 119.950 -0.401 0.000 2.456 405 F HA 0.518 5.048 4.527 0.005 0.000 0.358 405 F C 1.696 177.392 175.800 -0.173 0.000 1.095 405 F CA 0.106 57.643 58.000 -0.772 0.000 1.216 405 F CB 0.892 39.632 39.000 -0.433 0.000 1.125 405 F HN 0.079 nan 8.300 nan 0.000 0.549 406 G N 2.525 111.320 108.800 -0.009 0.000 5.219 406 G HA2 -0.342 3.622 3.960 0.005 0.000 0.267 406 G HA3 -0.342 3.622 3.960 0.005 0.000 0.267 406 G C 1.012 175.903 174.900 -0.015 0.000 1.495 406 G CA 0.031 45.160 45.100 0.048 0.000 0.988 406 G HN 0.753 nan 8.290 nan 0.000 0.707 407 L N 0.797 122.014 121.223 -0.011 0.000 2.293 407 L HA -0.382 3.962 4.340 0.005 0.000 0.230 407 L C 3.375 180.201 176.870 -0.074 0.000 1.118 407 L CA 3.196 58.021 54.840 -0.025 0.000 0.846 407 L CB -1.213 40.809 42.059 -0.063 0.000 0.923 407 L HN 0.953 nan 8.230 nan 0.000 0.452 408 A N -0.460 122.320 122.820 -0.067 0.000 1.948 408 A HA -0.267 4.056 4.320 0.005 0.000 0.220 408 A C 2.345 179.931 177.584 0.004 0.000 1.177 408 A CA 1.971 53.996 52.037 -0.020 0.000 0.636 408 A CB -0.663 18.379 19.000 0.070 0.000 0.815 408 A HN 0.477 nan 8.150 nan 0.000 0.449 409 R N -0.740 119.725 120.500 -0.059 0.000 2.328 409 R HA -0.001 4.343 4.340 0.005 0.000 0.207 409 R C 0.628 176.926 176.300 -0.002 0.000 1.056 409 R CA 0.877 56.941 56.100 -0.059 0.000 1.016 409 R CB -0.225 30.026 30.300 -0.083 0.000 0.872 409 R HN 0.499 nan 8.270 nan 0.000 0.471 410 L N 0.355 121.575 121.223 -0.005 0.000 2.664 410 L HA 0.203 4.546 4.340 0.005 0.000 0.233 410 L C 0.087 176.939 176.870 -0.030 0.000 1.113 410 L CA -0.181 54.666 54.840 0.012 0.000 0.896 410 L CB 0.352 42.446 42.059 0.058 0.000 1.163 410 L HN -0.019 nan 8.230 nan 0.000 0.497 411 I N 1.356 121.870 120.570 -0.093 0.000 2.671 411 I HA -0.077 4.096 4.170 0.005 0.000 0.285 411 I C 1.263 177.378 176.117 -0.003 0.000 1.148 411 I CA 0.818 61.999 61.300 -0.199 0.000 1.386 411 I CB 0.089 37.766 38.000 -0.540 0.000 1.406 411 I HN 0.401 nan 8.210 nan 0.000 0.540 412 E N 2.865 123.070 120.200 0.009 0.000 2.435 412 E HA -0.100 4.253 4.350 0.005 0.000 0.195 412 E C 0.304 176.968 176.600 0.107 0.000 1.029 412 E CA -0.010 56.428 56.400 0.064 0.000 0.865 412 E CB 0.087 29.815 29.700 0.046 0.000 0.833 412 E HN 0.621 nan 8.360 nan 0.000 0.510 413 D N 1.020 121.508 120.400 0.147 0.000 2.426 413 D HA -0.067 4.577 4.640 0.005 0.000 0.261 413 D C 0.537 176.961 176.300 0.205 0.000 1.245 413 D CA 0.221 54.338 54.000 0.195 0.000 0.917 413 D CB 0.349 41.325 40.800 0.294 0.000 1.123 413 D HN -0.037 nan 8.370 nan 0.000 0.508 414 N N 3.160 121.943 118.700 0.138 0.000 2.096 414 N HA -0.330 4.413 4.740 0.005 0.000 0.198 414 N C 1.266 176.849 175.510 0.121 0.000 1.017 414 N CA 2.152 55.267 53.050 0.108 0.000 0.889 414 N CB -0.161 38.371 38.487 0.075 0.000 1.081 414 N HN 0.607 nan 8.380 nan 0.000 0.549 415 E N -0.670 119.605 120.200 0.125 0.000 2.086 415 E HA -0.306 4.048 4.350 0.005 0.000 0.205 415 E C 1.936 178.620 176.600 0.139 0.000 1.027 415 E CA 1.593 58.061 56.400 0.113 0.000 0.830 415 E CB -0.359 29.416 29.700 0.124 0.000 0.751 415 E HN 0.476 nan 8.360 nan 0.000 0.456 416 Y N 1.641 122.011 120.300 0.117 0.000 2.207 416 Y HA -0.262 4.292 4.550 0.005 0.000 0.287 416 Y C 2.519 178.439 175.900 0.034 0.000 1.156 416 Y CA 2.060 60.260 58.100 0.167 0.000 1.182 416 Y CB -0.209 38.448 38.460 0.329 0.000 0.979 416 Y HN -0.000 nan 8.280 nan 0.000 0.521 417 T N -0.050 114.617 114.554 0.188 0.000 2.759 417 T HA -0.184 4.169 4.350 0.005 0.000 0.269 417 T C 1.645 176.318 174.700 -0.044 0.000 1.042 417 T CA 1.232 63.383 62.100 0.084 0.000 1.140 417 T CB -0.575 68.355 68.868 0.102 0.000 0.864 417 T HN 0.429 nan 8.240 nan 0.000 0.455 418 A N 0.819 123.594 122.820 -0.076 0.000 2.359 418 A HA 0.390 4.713 4.320 0.005 0.000 0.240 418 A C 0.730 178.134 177.584 -0.299 0.000 1.306 418 A CA -0.345 51.615 52.037 -0.130 0.000 0.898 418 A CB -0.461 18.499 19.000 -0.067 0.000 0.956 418 A HN 0.357 nan 8.150 nan 0.000 0.497 419 R N -1.102 119.046 120.500 -0.586 0.000 3.405 419 R HA -0.210 4.134 4.340 0.005 0.000 0.258 419 R C -0.131 175.726 176.300 -0.738 0.000 1.030 419 R CA 1.447 56.764 56.100 -1.306 0.000 0.691 419 R CB -2.476 27.242 30.300 -0.971 0.000 1.093 419 R HN 0.819 nan 8.270 nan 0.000 0.448 420 Q N -1.441 118.154 119.800 -0.341 0.000 2.892 420 Q HA 0.756 5.099 4.340 0.005 0.000 0.307 420 Q C 0.334 176.401 176.000 0.111 0.000 1.039 420 Q CA -0.798 54.969 55.803 -0.059 0.000 0.792 420 Q CB 2.000 30.711 28.738 -0.045 0.000 1.504 420 Q HN 0.302 nan 8.270 nan 0.000 0.487 421 G N -0.169 108.701 108.800 0.117 0.000 2.781 421 G HA2 -0.069 3.895 3.960 0.005 0.000 0.683 421 G HA3 -0.069 3.895 3.960 0.005 0.000 0.683 421 G C 0.094 175.105 174.900 0.185 0.000 1.390 421 G CA -0.278 44.910 45.100 0.147 0.000 0.850 421 G HN 0.803 nan 8.290 nan 0.000 0.557 422 A N -0.399 122.505 122.820 0.140 0.000 2.239 422 A HA 0.530 4.853 4.320 0.005 0.000 0.209 422 A C 2.277 179.951 177.584 0.150 0.000 1.171 422 A CA 2.468 54.582 52.037 0.128 0.000 0.768 422 A CB -0.632 18.413 19.000 0.073 0.000 0.790 422 A HN 2.161 nan 8.150 nan 0.000 0.478 423 K N -1.203 119.328 120.400 0.218 0.000 2.374 423 K HA 0.400 4.723 4.320 0.005 0.000 0.202 423 K C 0.053 176.974 176.600 0.535 0.000 1.040 423 K CA -0.120 56.313 56.287 0.244 0.000 1.085 423 K CB -0.326 32.195 32.500 0.035 0.000 0.873 423 K HN 0.411 nan 8.250 nan 0.000 0.539 424 F N 2.849 123.037 119.950 0.396 0.000 2.411 424 F HA 0.363 4.894 4.527 0.005 0.000 0.355 424 F C -1.955 174.010 175.800 0.275 0.000 1.117 424 F CA -3.035 55.170 58.000 0.342 0.000 1.139 424 F CB 2.007 41.057 39.000 0.083 0.000 1.120 424 F HN -0.088 nan 8.300 nan 0.000 0.493 425 P HA -0.015 nan 4.420 nan 0.000 0.238 425 P C 0.957 178.293 177.300 0.061 0.000 1.729 425 P CA 0.284 63.364 63.100 -0.032 0.000 1.055 425 P CB 0.054 31.625 31.700 -0.215 0.000 1.980 426 I N 2.751 123.475 120.570 0.255 0.000 2.179 426 I HA -0.238 3.935 4.170 0.005 0.000 0.242 426 I C 1.958 178.253 176.117 0.297 0.000 1.088 426 I CA 1.649 63.163 61.300 0.357 0.000 1.357 426 I CB -0.357 37.855 38.000 0.355 0.000 1.051 426 I HN 0.014 nan 8.210 nan 0.000 0.409 427 K N -0.538 120.012 120.400 0.249 0.000 2.442 427 K HA -0.204 4.119 4.320 0.005 0.000 0.200 427 K C 1.610 178.201 176.600 -0.014 0.000 1.045 427 K CA 1.277 57.607 56.287 0.072 0.000 0.937 427 K CB -0.268 32.079 32.500 -0.256 0.000 0.757 427 K HN 0.547 nan 8.250 nan 0.000 0.474 428 W N 0.870 122.299 121.300 0.216 0.000 2.915 428 W HA 0.067 4.730 4.660 0.006 0.000 0.276 428 W C 0.259 176.963 176.519 0.308 0.000 1.215 428 W CA -0.205 57.294 57.345 0.256 0.000 1.514 428 W CB 0.101 29.649 29.460 0.146 0.000 1.017 428 W HN -0.177 nan 8.180 nan 0.000 0.598 429 T N 2.289 117.083 114.554 0.399 0.000 2.902 429 T HA 0.315 4.668 4.350 0.005 0.000 0.301 429 T C 0.481 175.113 174.700 -0.114 0.000 1.012 429 T CA -0.110 62.133 62.100 0.240 0.000 1.151 429 T CB 1.459 70.534 68.868 0.345 0.000 0.946 429 T HN 0.026 nan 8.240 nan 0.000 0.542 430 A N 6.335 128.928 122.820 -0.379 0.000 2.445 430 A HA 0.378 4.702 4.320 0.005 0.000 0.242 430 A C -0.460 176.678 177.584 -0.744 0.000 1.075 430 A CA -1.408 49.941 52.037 -1.146 0.000 0.777 430 A CB 0.017 18.603 19.000 -0.690 0.000 1.013 430 A HN 0.582 nan 8.150 nan 0.000 0.493 431 P HA -0.279 nan 4.420 nan 0.000 0.214 431 P C 1.138 178.119 177.300 -0.532 0.000 1.163 431 P CA 1.909 64.680 63.100 -0.548 0.000 0.889 431 P CB -0.086 31.323 31.700 -0.485 0.000 0.790 432 E N 0.628 120.530 120.200 -0.498 0.000 2.209 432 E HA -0.179 4.175 4.350 0.005 0.000 0.196 432 E C 1.895 178.203 176.600 -0.487 0.000 0.993 432 E CA 1.717 57.833 56.400 -0.475 0.000 0.819 432 E CB -0.962 28.634 29.700 -0.173 0.000 0.745 432 E HN 0.223 nan 8.360 nan 0.000 0.477 433 A N 1.502 124.030 122.820 -0.485 0.000 1.935 433 A HA 0.309 4.632 4.320 0.005 0.000 0.214 433 A C 2.443 179.667 177.584 -0.600 0.000 1.178 433 A CA 1.281 52.905 52.037 -0.688 0.000 0.640 433 A CB -0.366 18.285 19.000 -0.582 0.000 0.825 433 A HN 0.386 nan 8.150 nan 0.000 0.447 434 A N -0.080 122.511 122.820 -0.382 0.000 1.872 434 A HA 0.073 4.397 4.320 0.005 0.000 0.214 434 A C 2.134 179.504 177.584 -0.357 0.000 1.187 434 A CA 1.383 53.250 52.037 -0.284 0.000 0.614 434 A CB -0.537 18.356 19.000 -0.179 0.000 0.826 434 A HN 0.427 nan 8.150 nan 0.000 0.442 435 L N -2.336 118.592 121.223 -0.491 0.000 2.068 435 L HA -0.085 4.258 4.340 0.005 0.000 0.204 435 L C 1.580 178.193 176.870 -0.429 0.000 1.076 435 L CA 1.000 55.495 54.840 -0.574 0.000 0.753 435 L CB -0.339 41.123 42.059 -0.996 0.000 0.910 435 L HN 0.515 nan 8.230 nan 0.000 0.439 436 Y N -0.684 119.490 120.300 -0.210 0.000 2.584 436 Y HA 0.424 4.978 4.550 0.005 0.000 0.254 436 Y C 1.587 177.348 175.900 -0.232 0.000 1.177 436 Y CA -0.751 57.239 58.100 -0.183 0.000 1.216 436 Y CB -0.513 37.857 38.460 -0.150 0.000 1.172 436 Y HN 0.160 nan 8.280 nan 0.000 0.529 437 G N 1.568 110.197 108.800 -0.285 0.000 2.296 437 G HA2 -0.389 3.574 3.960 0.005 0.000 0.282 437 G HA3 -0.389 3.574 3.960 0.005 0.000 0.282 437 G C 0.470 175.105 174.900 -0.441 0.000 1.014 437 G CA 0.087 44.921 45.100 -0.444 0.000 0.812 437 G HN 0.429 nan 8.290 nan 0.000 0.508 438 R N -0.329 119.938 120.500 -0.388 0.000 2.870 438 R HA 0.380 4.723 4.340 0.005 0.000 0.254 438 R C -0.298 175.863 176.300 -0.231 0.000 1.392 438 R CA -0.412 55.578 56.100 -0.183 0.000 1.322 438 R CB -0.061 30.216 30.300 -0.040 0.000 1.205 438 R HN 0.265 nan 8.270 nan 0.000 0.597 439 F N 1.483 121.455 119.950 0.037 0.000 2.438 439 F HA 0.150 4.681 4.527 0.005 0.000 0.360 439 F C 1.304 177.129 175.800 0.042 0.000 1.118 439 F CA -0.112 57.916 58.000 0.046 0.000 1.164 439 F CB 0.886 39.916 39.000 0.051 0.000 1.131 439 F HN 0.304 nan 8.300 nan 0.000 0.527 440 T N -0.199 114.477 114.554 0.204 0.000 2.742 440 T HA 0.350 4.703 4.350 0.005 0.000 0.282 440 T C 0.702 175.503 174.700 0.168 0.000 1.025 440 T CA -0.707 61.480 62.100 0.146 0.000 1.020 440 T CB 1.174 70.098 68.868 0.093 0.000 1.317 440 T HN 0.304 nan 8.240 nan 0.000 0.538 441 I N 0.975 121.632 120.570 0.144 0.000 2.286 441 I HA -0.008 4.165 4.170 0.005 0.000 0.248 441 I C 2.056 178.270 176.117 0.162 0.000 1.115 441 I CA 1.577 62.991 61.300 0.189 0.000 1.392 441 I CB -0.627 37.474 38.000 0.169 0.000 1.065 441 I HN 0.530 nan 8.210 nan 0.000 0.418 442 K N 0.518 120.980 120.400 0.103 0.000 2.209 442 K HA -0.072 4.251 4.320 0.005 0.000 0.204 442 K C 2.296 178.991 176.600 0.159 0.000 1.048 442 K CA 1.405 57.740 56.287 0.080 0.000 0.940 442 K CB -0.779 31.758 32.500 0.062 0.000 0.729 442 K HN 0.608 nan 8.250 nan 0.000 0.451 443 S N 0.733 116.543 115.700 0.183 0.000 2.395 443 S HA -0.086 4.387 4.470 0.005 0.000 0.225 443 S C 1.568 176.378 174.600 0.349 0.000 1.027 443 S CA 0.798 59.131 58.200 0.222 0.000 0.965 443 S CB -0.083 63.220 63.200 0.172 0.000 0.812 443 S HN 0.103 nan 8.310 nan 0.000 0.482 444 D N 1.753 122.357 120.400 0.340 0.000 2.117 444 D HA -0.033 4.610 4.640 0.005 0.000 0.197 444 D C 2.107 178.679 176.300 0.454 0.000 0.987 444 D CA 0.977 55.233 54.000 0.428 0.000 0.829 444 D CB -0.505 40.583 40.800 0.480 0.000 0.961 444 D HN 0.299 nan 8.370 nan 0.000 0.460 445 V N 1.090 121.120 119.914 0.194 0.000 2.392 445 V HA -0.227 3.896 4.120 0.005 0.000 0.249 445 V C 2.182 178.434 176.094 0.265 0.000 1.059 445 V CA 1.413 63.673 62.300 -0.067 0.000 1.051 445 V CB -0.490 31.150 31.823 -0.304 0.000 0.658 445 V HN 0.401 nan 8.190 nan 0.000 0.455 446 W N 1.168 122.586 121.300 0.196 0.000 2.329 446 W HA -0.254 4.410 4.660 0.007 0.000 0.324 446 W C 2.652 179.431 176.519 0.433 0.000 1.222 446 W CA 2.369 59.920 57.345 0.342 0.000 1.270 446 W CB -0.791 28.844 29.460 0.291 0.000 1.167 446 W HN 0.323 nan 8.180 nan 0.000 0.467 447 S N 0.870 117.023 115.700 0.755 0.000 2.381 447 S HA -0.315 4.158 4.470 0.005 0.000 0.230 447 S C 1.583 176.509 174.600 0.543 0.000 1.052 447 S CA 2.132 60.719 58.200 0.645 0.000 1.068 447 S CB -1.262 62.247 63.200 0.514 0.000 0.918 447 S HN 0.380 nan 8.310 nan 0.000 0.448 448 F N 2.281 122.440 119.950 0.348 0.000 2.161 448 F HA -0.075 4.454 4.527 0.005 0.000 0.300 448 F C 2.253 178.148 175.800 0.158 0.000 1.089 448 F CA 1.279 59.443 58.000 0.273 0.000 1.282 448 F CB -0.941 38.277 39.000 0.364 0.000 1.010 448 F HN 0.220 nan 8.300 nan 0.000 0.485 449 G N 1.210 110.158 108.800 0.247 0.000 2.446 449 G HA2 -0.264 3.699 3.960 0.005 0.000 0.217 449 G HA3 -0.264 3.699 3.960 0.005 0.000 0.217 449 G C 1.614 176.541 174.900 0.045 0.000 1.168 449 G CA 1.254 46.280 45.100 -0.123 0.000 0.771 449 G HN 0.353 nan 8.290 nan 0.000 0.551 450 I N 0.770 121.545 120.570 0.341 0.000 2.142 450 I HA -0.089 4.084 4.170 0.005 0.000 0.240 450 I C 2.753 178.937 176.117 0.112 0.000 1.078 450 I CA 0.693 62.133 61.300 0.234 0.000 1.343 450 I CB -1.479 36.565 38.000 0.074 0.000 1.046 450 I HN 0.161 nan 8.210 nan 0.000 0.405 451 L N 0.512 121.832 121.223 0.160 0.000 2.103 451 L HA -0.259 4.084 4.340 0.005 0.000 0.215 451 L C 2.640 179.437 176.870 -0.122 0.000 1.080 451 L CA 1.442 56.322 54.840 0.066 0.000 0.764 451 L CB -0.224 41.835 42.059 -0.001 0.000 0.890 451 L HN 0.191 nan 8.230 nan 0.000 0.435 452 L N -0.740 120.315 121.223 -0.280 0.000 2.079 452 L HA -0.235 4.108 4.340 0.005 0.000 0.210 452 L C 2.649 179.439 176.870 -0.133 0.000 1.081 452 L CA 2.045 56.704 54.840 -0.300 0.000 0.752 452 L CB -0.843 41.007 42.059 -0.347 0.000 0.896 452 L HN 0.570 nan 8.230 nan 0.000 0.433 453 T N -4.254 110.262 114.554 -0.063 0.000 2.942 453 T HA -0.138 4.215 4.350 0.005 0.000 0.265 453 T C 1.559 176.252 174.700 -0.013 0.000 1.062 453 T CA 0.755 62.844 62.100 -0.018 0.000 1.139 453 T CB -0.145 68.737 68.868 0.023 0.000 0.883 453 T HN 0.320 nan 8.240 nan 0.000 0.468 454 E N 1.026 121.227 120.200 0.003 0.000 2.058 454 E HA -0.063 4.290 4.350 0.005 0.000 0.194 454 E C 2.212 178.822 176.600 0.016 0.000 0.997 454 E CA 1.273 57.695 56.400 0.037 0.000 0.801 454 E CB -0.363 29.398 29.700 0.103 0.000 0.746 454 E HN 0.434 nan 8.360 nan 0.000 0.450 455 L N 0.609 121.823 121.223 -0.016 0.000 2.013 455 L HA -0.187 4.156 4.340 0.005 0.000 0.212 455 L C 2.558 179.423 176.870 -0.008 0.000 1.073 455 L CA 1.793 56.621 54.840 -0.021 0.000 0.753 455 L CB -0.739 41.282 42.059 -0.063 0.000 0.890 455 L HN 0.349 nan 8.230 nan 0.000 0.432 456 T N -4.749 109.795 114.554 -0.017 0.000 3.194 456 T HA -0.011 4.342 4.350 0.005 0.000 0.251 456 T C 0.807 175.510 174.700 0.005 0.000 1.132 456 T CA 0.623 62.720 62.100 -0.005 0.000 1.028 456 T CB -0.525 68.337 68.868 -0.009 0.000 0.976 456 T HN 0.419 nan 8.240 nan 0.000 0.535 457 T N -1.151 113.409 114.554 0.009 0.000 3.954 457 T HA 0.347 4.700 4.350 0.005 0.000 0.226 457 T C -0.177 174.535 174.700 0.021 0.000 1.049 457 T CA -0.971 61.136 62.100 0.012 0.000 1.481 457 T CB -0.357 68.515 68.868 0.005 0.000 0.853 457 T HN 0.266 nan 8.240 nan 0.000 0.632 458 K N 1.556 121.972 120.400 0.026 0.000 3.585 458 K HA -0.180 4.143 4.320 0.005 0.000 0.272 458 K C 1.251 177.877 176.600 0.044 0.000 0.828 458 K CA 0.940 57.248 56.287 0.035 0.000 0.631 458 K CB -1.783 30.729 32.500 0.021 0.000 1.636 458 K HN 1.292 nan 8.250 nan 0.000 0.448 459 G N 0.426 109.258 108.800 0.054 0.000 2.198 459 G HA2 -0.378 3.585 3.960 0.005 0.000 0.257 459 G HA3 -0.378 3.585 3.960 0.005 0.000 0.257 459 G C -0.053 174.887 174.900 0.067 0.000 1.042 459 G CA 0.307 45.450 45.100 0.071 0.000 0.791 459 G HN 0.525 nan 8.290 nan 0.000 0.502 460 R N 0.040 120.568 120.500 0.046 0.000 2.347 460 R HA 0.433 4.776 4.340 0.005 0.000 0.304 460 R C 0.952 177.271 176.300 0.032 0.000 1.072 460 R CA -0.493 55.627 56.100 0.032 0.000 0.980 460 R CB 0.523 30.830 30.300 0.012 0.000 0.986 460 R HN 0.102 nan 8.270 nan 0.000 0.448 461 V N 8.132 128.073 119.914 0.046 0.000 2.617 461 V HA 0.023 4.146 4.120 0.005 0.000 0.304 461 V C -1.515 174.540 176.094 -0.065 0.000 1.040 461 V CA -0.627 61.697 62.300 0.041 0.000 1.149 461 V CB 0.509 32.374 31.823 0.070 0.000 0.914 461 V HN 0.851 nan 8.190 nan 0.000 0.487 462 P HA 0.192 nan 4.420 nan 0.000 0.276 462 P C -0.886 176.254 177.300 -0.267 0.000 1.252 462 P CA -0.298 62.577 63.100 -0.375 0.000 0.802 462 P CB 0.214 31.509 31.700 -0.676 0.000 1.035 463 Y N -1.725 118.513 120.300 -0.104 0.000 3.001 463 Y HA -0.150 4.403 4.550 0.005 0.000 0.187 463 Y C -0.932 174.939 175.900 -0.048 0.000 1.462 463 Y CA 0.176 58.242 58.100 -0.057 0.000 0.936 463 Y CB -2.880 35.530 38.460 -0.083 0.000 1.337 463 Y HN 0.447 nan 8.280 nan 0.000 0.428 464 P HA -0.195 nan 4.420 nan 0.000 0.216 464 P C 1.430 178.753 177.300 0.039 0.000 1.154 464 P CA 2.386 65.510 63.100 0.040 0.000 0.865 464 P CB 0.158 31.875 31.700 0.029 0.000 0.789 465 G N -1.254 107.570 108.800 0.039 0.000 3.702 465 G HA2 0.464 4.427 3.960 0.005 0.000 0.288 465 G HA3 0.464 4.427 3.960 0.005 0.000 0.288 465 G C 0.195 175.088 174.900 -0.012 0.000 1.193 465 G CA -0.173 44.932 45.100 0.007 0.000 0.952 465 G HN 0.189 nan 8.290 nan 0.000 0.544 466 M N 0.559 120.164 119.600 0.009 0.000 2.324 466 M HA 0.312 4.795 4.480 0.005 0.000 0.288 466 M C -0.746 175.555 176.300 0.000 0.000 1.097 466 M CA -0.768 54.518 55.300 -0.024 0.000 0.928 466 M CB 3.015 35.571 32.600 -0.074 0.000 1.648 466 M HN -0.127 nan 8.290 nan 0.000 0.460 467 V N 3.207 123.116 119.914 -0.009 0.000 2.834 467 V HA 0.254 4.377 4.120 0.005 0.000 0.301 467 V C 0.956 177.054 176.094 0.008 0.000 1.066 467 V CA 0.066 62.373 62.300 0.012 0.000 1.052 467 V CB 1.216 33.046 31.823 0.011 0.000 1.021 467 V HN 0.961 nan 8.190 nan 0.000 0.480 468 N N 4.019 122.743 118.700 0.040 0.000 2.064 468 N HA -0.278 4.465 4.740 0.005 0.000 0.200 468 N C 1.739 177.260 175.510 0.019 0.000 1.028 468 N CA 2.663 55.744 53.050 0.052 0.000 0.880 468 N CB -0.690 37.859 38.487 0.102 0.000 1.062 468 N HN 0.839 nan 8.380 nan 0.000 0.454 469 R N 0.989 121.500 120.500 0.018 0.000 2.153 469 R HA -0.213 4.130 4.340 0.005 0.000 0.252 469 R C 1.378 177.660 176.300 -0.031 0.000 1.158 469 R CA 1.976 58.076 56.100 -0.001 0.000 0.975 469 R CB -0.787 29.514 30.300 0.001 0.000 0.871 469 R HN 0.606 nan 8.270 nan 0.000 0.450 470 E N 1.045 121.215 120.200 -0.050 0.000 2.474 470 E HA 0.063 4.416 4.350 0.005 0.000 0.195 470 E C 1.464 177.991 176.600 -0.122 0.000 1.039 470 E CA 0.175 56.527 56.400 -0.079 0.000 0.881 470 E CB 0.384 30.034 29.700 -0.083 0.000 0.970 470 E HN 0.198 nan 8.360 nan 0.000 0.486 471 V N 1.488 121.321 119.914 -0.135 0.000 2.270 471 V HA -0.242 3.882 4.120 0.005 0.000 0.245 471 V C 2.417 178.393 176.094 -0.197 0.000 1.043 471 V CA 1.388 63.548 62.300 -0.234 0.000 1.014 471 V CB -0.569 31.099 31.823 -0.258 0.000 0.645 471 V HN 0.354 nan 8.190 nan 0.000 0.447 472 L N 0.023 121.171 121.223 -0.124 0.000 1.990 472 L HA -0.294 4.049 4.340 0.005 0.000 0.213 472 L C 2.378 179.181 176.870 -0.111 0.000 1.072 472 L CA 2.515 57.286 54.840 -0.116 0.000 0.755 472 L CB -0.511 41.489 42.059 -0.099 0.000 0.889 472 L HN 0.413 nan 8.230 nan 0.000 0.432 473 D N -0.892 119.451 120.400 -0.095 0.000 2.177 473 D HA -0.282 4.361 4.640 0.005 0.000 0.189 473 D C 2.270 178.530 176.300 -0.066 0.000 1.002 473 D CA 1.675 55.629 54.000 -0.077 0.000 0.845 473 D CB -0.010 40.746 40.800 -0.073 0.000 0.960 473 D HN 0.292 nan 8.370 nan 0.000 0.447 474 Q N -0.298 119.451 119.800 -0.084 0.000 2.045 474 Q HA -0.158 4.185 4.340 0.005 0.000 0.206 474 Q C 2.567 178.592 176.000 0.041 0.000 0.991 474 Q CA 1.857 57.630 55.803 -0.051 0.000 0.851 474 Q CB -0.766 27.887 28.738 -0.142 0.000 0.911 474 Q HN 0.508 nan 8.270 nan 0.000 0.418 475 V N -1.420 118.486 119.914 -0.013 0.000 2.515 475 V HA -0.179 3.944 4.120 0.005 0.000 0.250 475 V C 2.148 178.259 176.094 0.028 0.000 1.058 475 V CA 2.073 64.392 62.300 0.032 0.000 1.064 475 V CB -0.768 31.062 31.823 0.012 0.000 0.675 475 V HN 0.286 nan 8.190 nan 0.000 0.461 476 E N 1.162 121.345 120.200 -0.029 0.000 2.038 476 E HA -0.270 4.083 4.350 0.005 0.000 0.195 476 E C 2.327 178.929 176.600 0.003 0.000 1.000 476 E CA 1.840 58.216 56.400 -0.040 0.000 0.803 476 E CB -0.165 29.497 29.700 -0.064 0.000 0.750 476 E HN 0.618 nan 8.360 nan 0.000 0.448 477 R N -1.025 119.484 120.500 0.015 0.000 2.357 477 R HA -0.021 4.322 4.340 0.005 0.000 0.202 477 R C 1.220 177.555 176.300 0.059 0.000 1.047 477 R CA 0.560 56.679 56.100 0.032 0.000 1.034 477 R CB 0.129 30.445 30.300 0.026 0.000 0.875 477 R HN 0.433 nan 8.270 nan 0.000 0.473 478 G N 0.030 108.875 108.800 0.074 0.000 2.163 478 G HA2 -0.309 3.654 3.960 0.005 0.000 0.213 478 G HA3 -0.309 3.654 3.960 0.005 0.000 0.213 478 G C -0.209 174.737 174.900 0.077 0.000 0.991 478 G CA -0.250 44.899 45.100 0.081 0.000 0.653 478 G HN 0.394 nan 8.290 nan 0.000 0.518 479 Y N 2.486 122.792 120.300 0.010 0.000 2.411 479 Y HA 0.651 5.204 4.550 0.005 0.000 0.333 479 Y C 0.405 176.310 175.900 0.008 0.000 1.186 479 Y CA -0.505 57.596 58.100 0.003 0.000 1.381 479 Y CB 0.586 39.020 38.460 -0.042 0.000 1.273 479 Y HN 0.198 nan 8.280 nan 0.000 0.546 480 R N 6.082 125.822 120.500 -1.265 0.000 2.651 480 R HA 0.298 4.642 4.340 0.005 0.000 0.278 480 R C -0.976 174.789 176.300 -0.890 0.000 1.010 480 R CA -1.125 54.472 56.100 -0.837 0.000 0.896 480 R CB 1.749 31.892 30.300 -0.262 0.000 1.211 480 R HN 0.892 nan 8.270 nan 0.000 0.456 481 M N 4.830 124.169 119.600 -0.435 0.000 2.284 481 M HA 0.059 4.542 4.480 0.005 0.000 0.351 481 M C -1.593 174.830 176.300 0.205 0.000 1.443 481 M CA -0.563 54.716 55.300 -0.035 0.000 1.031 481 M CB 0.348 32.892 32.600 -0.094 0.000 1.893 481 M HN 0.190 nan 8.290 nan 0.000 0.456 482 P HA 0.025 nan 4.420 nan 0.000 0.275 482 P C -0.537 176.626 177.300 -0.228 0.000 1.266 482 P CA -0.657 62.492 63.100 0.083 0.000 0.793 482 P CB 0.465 32.182 31.700 0.029 0.000 1.074 483 C N 1.775 120.480 119.300 -0.992 0.000 2.590 483 C HA 0.151 4.614 4.460 0.005 0.000 0.411 483 C C -1.912 172.914 174.990 -0.272 0.000 1.420 483 C CA -0.766 57.692 59.018 -0.935 0.000 1.643 483 C CB -1.755 25.567 27.740 -0.696 0.000 2.528 483 C HN 0.405 nan 8.230 nan 0.000 0.606 484 P HA 0.273 nan 4.420 nan 0.000 0.272 484 P C -2.572 174.706 177.300 -0.037 0.000 1.240 484 P CA -0.770 62.307 63.100 -0.039 0.000 0.791 484 P CB -0.027 31.673 31.700 0.001 0.000 0.978 485 P HA 0.030 nan 4.420 nan 0.000 0.266 485 P C -0.128 177.171 177.300 -0.000 0.000 1.215 485 P CA 0.720 63.815 63.100 -0.010 0.000 0.763 485 P CB 0.037 31.736 31.700 -0.003 0.000 0.806 486 E N -1.383 118.820 120.200 0.004 0.000 3.628 486 E HA -0.211 4.143 4.350 0.005 0.000 0.309 486 E C -0.001 176.612 176.600 0.023 0.000 0.839 486 E CA 0.548 56.958 56.400 0.016 0.000 1.123 486 E CB -2.003 27.708 29.700 0.018 0.000 1.568 486 E HN 0.543 nan 8.360 nan 0.000 0.440 487 C N 2.642 121.951 119.300 0.015 0.000 2.307 487 C HA 0.511 4.975 4.460 0.005 0.000 0.340 487 C C -1.987 173.031 174.990 0.046 0.000 1.275 487 C CA -1.749 57.285 59.018 0.027 0.000 1.811 487 C CB 0.325 28.077 27.740 0.019 0.000 2.372 487 C HN 0.056 nan 8.230 nan 0.000 0.531 488 P HA 0.071 nan 4.420 nan 0.000 0.266 488 P C 0.408 177.780 177.300 0.119 0.000 1.195 488 P CA 0.664 63.834 63.100 0.116 0.000 0.768 488 P CB 0.663 32.481 31.700 0.196 0.000 0.838 489 E N 2.541 122.800 120.200 0.098 0.000 2.130 489 E HA -0.184 4.169 4.350 0.005 0.000 0.196 489 E C 1.685 178.361 176.600 0.127 0.000 0.998 489 E CA 2.020 58.482 56.400 0.104 0.000 0.806 489 E CB -0.744 28.999 29.700 0.072 0.000 0.738 489 E HN 0.383 nan 8.360 nan 0.000 0.459 490 S N 0.075 115.854 115.700 0.131 0.000 2.383 490 S HA -0.156 4.317 4.470 0.005 0.000 0.229 490 S C 1.942 176.646 174.600 0.173 0.000 1.030 490 S CA 1.247 59.535 58.200 0.146 0.000 1.002 490 S CB -0.322 62.960 63.200 0.136 0.000 0.829 490 S HN 0.286 nan 8.310 nan 0.000 0.467 491 L N 0.485 121.834 121.223 0.209 0.000 2.156 491 L HA -0.100 4.243 4.340 0.005 0.000 0.208 491 L C 2.607 179.481 176.870 0.007 0.000 1.095 491 L CA 1.245 56.164 54.840 0.132 0.000 0.770 491 L CB -0.537 41.586 42.059 0.106 0.000 0.914 491 L HN 0.511 nan 8.230 nan 0.000 0.439 492 H N -0.344 118.689 119.070 -0.062 0.000 2.423 492 H HA -0.200 4.359 4.556 0.005 0.000 0.297 492 H C 1.619 176.837 175.328 -0.184 0.000 1.075 492 H CA 1.783 57.755 56.048 -0.127 0.000 1.342 492 H CB 0.399 30.126 29.762 -0.058 0.000 1.395 492 H HN 0.326 nan 8.280 nan 0.000 0.530 493 D N 0.077 120.395 120.400 -0.137 0.000 2.183 493 D HA -0.121 4.522 4.640 0.005 0.000 0.203 493 D C 2.319 178.428 176.300 -0.318 0.000 0.969 493 D CA 0.338 54.205 54.000 -0.222 0.000 0.842 493 D CB -0.038 40.703 40.800 -0.099 0.000 0.957 493 D HN 0.271 nan 8.370 nan 0.000 0.484 494 L N 0.088 121.127 121.223 -0.306 0.000 1.976 494 L HA -0.094 4.249 4.340 0.005 0.000 0.209 494 L C 2.241 178.823 176.870 -0.480 0.000 1.071 494 L CA 1.694 56.298 54.840 -0.393 0.000 0.746 494 L CB -0.648 41.212 42.059 -0.331 0.000 0.890 494 L HN 0.115 nan 8.230 nan 0.000 0.432 495 M N -1.602 117.642 119.600 -0.593 0.000 2.103 495 M HA -0.373 4.110 4.480 0.005 0.000 0.255 495 M C 2.422 177.884 176.300 -1.396 0.000 1.074 495 M CA 2.321 56.969 55.300 -1.088 0.000 1.090 495 M CB -0.986 30.913 32.600 -1.169 0.000 1.325 495 M HN 0.431 nan 8.290 nan 0.000 0.403 496 C N 0.067 118.802 119.300 -0.943 0.000 2.413 496 C HA -0.183 4.281 4.460 0.005 0.000 0.276 496 C C 2.684 177.446 174.990 -0.382 0.000 1.248 496 C CA 1.053 59.735 59.018 -0.560 0.000 1.742 496 C CB -1.164 26.336 27.740 -0.400 0.000 2.017 496 C HN 0.569 nan 8.230 nan 0.000 0.481 497 Q N -1.095 118.485 119.800 -0.368 0.000 2.226 497 Q HA -0.197 4.147 4.340 0.005 0.000 0.204 497 Q C 2.179 178.039 176.000 -0.233 0.000 0.975 497 Q CA 1.531 57.187 55.803 -0.244 0.000 0.866 497 Q CB -0.241 28.361 28.738 -0.228 0.000 0.915 497 Q HN 0.721 nan 8.270 nan 0.000 0.440 498 C N -0.887 118.176 119.300 -0.396 0.000 2.481 498 C HA -0.045 4.418 4.460 0.005 0.000 0.275 498 C C 1.165 176.030 174.990 -0.208 0.000 1.419 498 C CA -0.149 58.674 59.018 -0.325 0.000 1.773 498 C CB -0.662 26.802 27.740 -0.458 0.000 1.862 498 C HN 0.633 nan 8.230 nan 0.000 0.530 499 W N 0.612 121.672 121.300 -0.401 0.000 3.132 499 W HA 0.344 5.007 4.660 0.005 0.000 0.364 499 W C 0.737 177.207 176.519 -0.081 0.000 1.129 499 W CA -1.011 55.907 57.345 -0.711 0.000 1.815 499 W CB -0.902 27.956 29.460 -1.005 0.000 1.099 499 W HN 0.214 nan 8.180 nan 0.000 0.605 500 R N 1.898 122.505 120.500 0.178 0.000 2.502 500 R HA -0.064 4.279 4.340 0.005 0.000 0.292 500 R C 1.786 178.258 176.300 0.287 0.000 0.998 500 R CA 0.356 56.559 56.100 0.172 0.000 1.056 500 R CB 0.672 31.013 30.300 0.069 0.000 0.939 500 R HN 0.003 nan 8.270 nan 0.000 0.411 501 K N 2.115 122.665 120.400 0.250 0.000 2.107 501 K HA -0.218 4.105 4.320 0.005 0.000 0.211 501 K C -0.006 176.678 176.600 0.141 0.000 1.049 501 K CA 1.535 57.946 56.287 0.206 0.000 0.927 501 K CB 0.197 32.771 32.500 0.124 0.000 0.714 501 K HN 0.419 nan 8.250 nan 0.000 0.452 502 E N 0.875 121.140 120.200 0.109 0.000 2.104 502 E HA 0.047 4.400 4.350 0.005 0.000 0.278 502 E C -1.938 174.709 176.600 0.080 0.000 1.127 502 E CA -2.236 54.208 56.400 0.073 0.000 0.897 502 E CB 1.180 30.906 29.700 0.044 0.000 1.043 502 E HN 0.142 nan 8.360 nan 0.000 0.410 503 P HA -0.221 nan 4.420 nan 0.000 0.216 503 P C 0.185 177.513 177.300 0.047 0.000 1.167 503 P CA 1.557 64.701 63.100 0.073 0.000 0.933 503 P CB 0.264 31.992 31.700 0.048 0.000 0.793 504 E N -0.951 119.263 120.200 0.024 0.000 2.301 504 E HA -0.043 4.310 4.350 0.005 0.000 0.195 504 E C 1.228 177.820 176.600 -0.014 0.000 1.171 504 E CA 0.112 56.513 56.400 0.001 0.000 1.142 504 E CB -0.290 29.408 29.700 -0.004 0.000 1.218 504 E HN 0.472 nan 8.360 nan 0.000 0.448 505 E N 0.669 120.866 120.200 -0.005 0.000 2.413 505 E HA 0.046 4.400 4.350 0.005 0.000 0.203 505 E C 0.227 176.799 176.600 -0.047 0.000 0.957 505 E CA -0.170 56.214 56.400 -0.026 0.000 0.950 505 E CB 0.555 30.250 29.700 -0.007 0.000 0.957 505 E HN -0.003 nan 8.360 nan 0.000 0.497 506 R N 2.487 122.976 120.500 -0.018 0.000 2.570 506 R HA 0.081 4.425 4.340 0.005 0.000 0.277 506 R C -2.232 174.009 176.300 -0.098 0.000 1.039 506 R CA -1.043 55.034 56.100 -0.038 0.000 1.065 506 R CB 0.331 30.648 30.300 0.027 0.000 0.964 506 R HN 0.157 nan 8.270 nan 0.000 0.428 507 P HA 0.010 nan 4.420 nan 0.000 0.272 507 P C -0.674 176.536 177.300 -0.150 0.000 1.240 507 P CA -0.351 62.655 63.100 -0.156 0.000 0.791 507 P CB 0.670 32.314 31.700 -0.094 0.000 0.978 508 T N -1.786 112.716 114.554 -0.087 0.000 2.882 508 T HA 0.231 4.584 4.350 0.005 0.000 0.287 508 T C 1.095 175.756 174.700 -0.065 0.000 1.014 508 T CA -0.316 61.732 62.100 -0.087 0.000 1.049 508 T CB 0.014 68.888 68.868 0.011 0.000 1.001 508 T HN 0.095 nan 8.240 nan 0.000 0.525 509 F N 0.376 120.313 119.950 -0.022 0.000 2.171 509 F HA 0.014 4.544 4.527 0.005 0.000 0.300 509 F C 2.621 178.394 175.800 -0.046 0.000 1.090 509 F CA 1.414 59.354 58.000 -0.100 0.000 1.293 509 F CB -0.551 38.378 39.000 -0.120 0.000 1.013 509 F HN 0.822 nan 8.300 nan 0.000 0.486 510 E N -0.823 119.488 120.200 0.186 0.000 2.160 510 E HA -0.302 4.051 4.350 0.005 0.000 0.195 510 E C 2.115 178.801 176.600 0.143 0.000 0.991 510 E CA 1.384 57.863 56.400 0.132 0.000 0.810 510 E CB -0.338 29.427 29.700 0.109 0.000 0.742 510 E HN 0.545 nan 8.360 nan 0.000 0.466 511 Y N 0.755 121.070 120.300 0.025 0.000 2.231 511 Y HA -0.035 4.518 4.550 0.004 0.000 0.294 511 Y C 2.033 177.970 175.900 0.063 0.000 1.120 511 Y CA 1.117 59.232 58.100 0.025 0.000 1.141 511 Y CB -0.399 38.045 38.460 -0.026 0.000 1.022 511 Y HN -0.045 nan 8.280 nan 0.000 0.523 512 L N 0.447 121.601 121.223 -0.116 0.000 2.079 512 L HA -0.285 4.058 4.340 0.005 0.000 0.210 512 L C 2.670 179.509 176.870 -0.051 0.000 1.081 512 L CA 1.937 56.678 54.840 -0.164 0.000 0.752 512 L CB -0.573 41.406 42.059 -0.133 0.000 0.896 512 L HN 0.376 nan 8.230 nan 0.000 0.433 513 Q N -0.348 119.447 119.800 -0.008 0.000 2.079 513 Q HA -0.206 4.137 4.340 0.005 0.000 0.200 513 Q C 2.288 178.288 176.000 -0.001 0.000 0.974 513 Q CA 1.635 57.451 55.803 0.022 0.000 0.840 513 Q CB -0.001 28.761 28.738 0.039 0.000 0.898 513 Q HN 0.544 nan 8.270 nan 0.000 0.430 514 A N 0.187 122.987 122.820 -0.034 0.000 1.872 514 A HA -0.166 4.158 4.320 0.005 0.000 0.214 514 A C 1.828 179.360 177.584 -0.087 0.000 1.187 514 A CA 1.050 53.062 52.037 -0.042 0.000 0.614 514 A CB -0.957 18.038 19.000 -0.008 0.000 0.826 514 A HN 0.582 nan 8.150 nan 0.000 0.442 515 F N 0.854 120.599 119.950 -0.343 0.000 2.065 515 F HA -0.225 4.304 4.527 0.003 0.000 0.298 515 F C 1.906 177.635 175.800 -0.118 0.000 1.112 515 F CA 2.162 59.973 58.000 -0.315 0.000 1.212 515 F CB -0.241 38.431 39.000 -0.546 0.000 0.975 515 F HN 0.152 nan 8.300 nan 0.000 0.476 516 L N -0.172 121.070 121.223 0.032 0.000 2.109 516 L HA -0.159 4.185 4.340 0.005 0.000 0.207 516 L C 2.301 179.138 176.870 -0.054 0.000 1.086 516 L CA 1.412 56.260 54.840 0.014 0.000 0.760 516 L CB -0.872 41.278 42.059 0.152 0.000 0.910 516 L HN 0.139 nan 8.230 nan 0.000 0.437 517 E N 0.423 120.600 120.200 -0.038 0.000 2.333 517 E HA -0.192 4.161 4.350 0.005 0.000 0.200 517 E C -0.488 176.084 176.600 -0.047 0.000 1.010 517 E CA 1.063 57.447 56.400 -0.027 0.000 0.841 517 E CB 0.087 29.778 29.700 -0.016 0.000 0.757 517 E HN 0.581 nan 8.360 nan 0.000 0.508 518 D N -1.247 119.086 120.400 -0.113 0.000 2.621 518 D HA 0.093 4.736 4.640 0.005 0.000 0.274 518 D C -0.565 175.615 176.300 -0.201 0.000 1.215 518 D CA -0.277 53.657 54.000 -0.111 0.000 0.810 518 D CB 0.409 41.146 40.800 -0.105 0.000 1.248 518 D HN 0.018 nan 8.370 nan 0.000 0.517 519 Y N 0.761 120.830 120.300 -0.384 0.000 2.197 519 Y HA 0.196 4.750 4.550 0.005 0.000 0.281 519 Y C 0.269 175.863 175.900 -0.510 0.000 1.099 519 Y CA 0.542 58.259 58.100 -0.638 0.000 1.092 519 Y CB 0.266 38.159 38.460 -0.945 0.000 1.028 519 Y HN 0.074 nan 8.280 nan 0.000 0.489 520 F N 2.704 122.739 119.950 0.141 0.000 2.556 520 F HA 0.147 4.675 4.527 0.003 0.000 0.344 520 F C 0.931 176.726 175.800 -0.008 0.000 1.255 520 F CA -0.011 58.025 58.000 0.060 0.000 1.091 520 F CB -1.226 37.820 39.000 0.076 0.000 1.325 520 F HN 0.118 nan 8.300 nan 0.000 0.627 521 T N 0.120 114.716 114.554 0.070 0.000 2.660 521 T HA -0.195 4.158 4.350 0.005 0.000 0.439 521 T C 0.051 174.767 174.700 0.027 0.000 0.776 521 T CA 0.531 62.643 62.100 0.020 0.000 3.485 521 T CB -1.716 67.163 68.868 0.019 0.000 1.021 521 T HN 0.812 nan 8.240 nan 0.000 0.333 522 S N -1.271 114.438 115.700 0.016 0.000 2.397 522 S HA 0.471 4.944 4.470 0.005 0.000 0.190 522 S C 0.450 175.039 174.600 -0.018 0.000 1.100 522 S CA -0.331 57.873 58.200 0.008 0.000 1.150 522 S CB 0.870 64.095 63.200 0.042 0.000 1.302 522 S HN 0.787 nan 8.310 nan 0.000 0.417 523 T N -1.446 113.087 114.554 -0.035 0.000 3.439 523 T HA 0.255 4.608 4.350 0.005 0.000 0.251 523 T C 0.289 174.960 174.700 -0.048 0.000 1.108 523 T CA 0.179 62.253 62.100 -0.044 0.000 0.982 523 T CB -0.791 68.052 68.868 -0.042 0.000 1.024 523 T HN 0.673 nan 8.240 nan 0.000 0.573 524 E N 0.833 121.001 120.200 -0.053 0.000 2.513 524 E HA -0.104 4.249 4.350 0.005 0.000 0.257 524 E C -2.239 174.299 176.600 -0.104 0.000 1.098 524 E CA 0.904 57.256 56.400 -0.081 0.000 0.752 524 E CB -1.238 28.421 29.700 -0.068 0.000 1.324 524 E HN 0.642 nan 8.360 nan 0.000 0.403 525 P HA 0.517 nan 4.420 nan 0.000 0.352 525 P C -0.346 176.892 177.300 -0.103 0.000 1.163 525 P CA -0.284 62.762 63.100 -0.090 0.000 0.775 525 P CB 0.658 32.324 31.700 -0.057 0.000 1.524 529 P HA 0.324 nan 4.420 nan 0.000 0.214 529 P C 0.175 177.563 177.300 0.148 0.000 1.163 529 P CA 1.509 64.671 63.100 0.104 0.000 0.881 529 P CB 0.612 32.362 31.700 0.083 0.000 0.775 530 G N 0.190 109.095 108.800 0.176 0.000 2.693 530 G HA2 0.023 3.986 3.960 0.005 0.000 0.119 530 G HA3 0.023 3.986 3.960 0.005 0.000 0.119 530 G C -1.181 173.804 174.900 0.142 0.000 1.063 530 G CA -0.281 44.921 45.100 0.170 0.000 1.405 530 G HN 0.350 nan 8.290 nan 0.000 0.626 531 E N 2.310 122.582 120.200 0.120 0.000 2.052 531 E HA 0.180 4.534 4.350 0.005 0.000 0.283 531 E C 0.528 177.182 176.600 0.091 0.000 1.071 531 E CA -0.055 56.406 56.400 0.102 0.000 0.851 531 E CB 0.974 30.730 29.700 0.093 0.000 1.066 531 E HN 0.707 nan 8.360 nan 0.000 0.396 532 N N 3.983 122.739 118.700 0.094 0.000 2.396 532 N HA -0.044 4.699 4.740 0.005 0.000 0.180 532 N C 0.289 175.837 175.510 0.063 0.000 1.028 532 N CA 0.513 53.614 53.050 0.086 0.000 0.893 532 N CB 0.327 38.877 38.487 0.105 0.000 0.967 532 N HN 0.415 nan 8.380 nan 0.000 0.440 533 L N 0.000 121.258 121.223 0.058 0.000 2.949 533 L HA 0.000 4.343 4.340 0.005 0.000 0.249 533 L CA 0.000 54.867 54.840 0.044 0.000 0.813 533 L CB 0.000 42.080 42.059 0.036 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502