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 3kqx_1_D DATA FIRST_RESID 85 DATA SEQUENCE ASEVPQVVSL DPTSIPIEYN TPIHDIKVQV YDIKGGCNVE EGLTIFLVNN DATA SEQUENCE PGKENGPVKI SSKVNDKQVS EFLKDENMEK FNVKLGTSKH FYMFNDNKNS DATA SEQUENCE VAVGYVGCGS VADLSEADMK RVVLSLVTML HDNKLSKLTV VFEINVDKNL DATA SEQUENCE FRFFLETLFY EYMTDERFKS XXXXXNMEYI KHLGVYINNA DTYKEEVEKA DATA SEQUENCE RVYYFGTYYA SQLIAAPSNY CNPVSLSNAA VELAQKLNLE YKILGVKELE DATA SEQUENCE ELKMGAYLSV GKGSMYPNKF IHLTYKSKGD VKKKIALVGK GITFDSGGYN DATA SEQUENCE LKAAPGSMID LMKFDMSGCA AVLGCAYCVG TLKPENVEIH FLSAVCENMV DATA SEQUENCE SKNSYRPGDI ITASNGKTIE VGNTDAEGRL TLADALVYAE KLGVDYIVDI DATA SEQUENCE ATLTGAMLYS LGTSYAGVFG NNEELINKIL QSSKTSNEPV WWLPIINEYR DATA SEQUENCE ATLNSKYADI NQISSSVKAS SIVASLFLKE FVQNTAWAHI DIAGVSWNFK DATA SEQUENCE ARKPKGFGVR LLTEFVLND 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 85 A HA 0.000 nan 4.320 nan 0.000 0.244 85 A C 0.000 177.622 177.584 0.063 0.000 1.274 85 A CA 0.000 52.070 52.037 0.055 0.000 0.836 85 A CB 0.000 19.027 19.000 0.045 0.000 0.831 86 S N 0.957 116.695 115.700 0.063 0.000 2.608 86 S HA 0.760 5.229 4.470 -0.001 0.000 0.291 86 S C 0.516 175.151 174.600 0.057 0.000 1.146 86 S CA 0.253 58.490 58.200 0.063 0.000 1.043 86 S CB 1.487 64.730 63.200 0.071 0.000 1.037 86 S HN 1.424 nan 8.310 nan 0.000 0.520 87 E N 0.818 121.051 120.200 0.054 0.000 2.360 87 E HA 0.390 4.740 4.350 -0.001 0.000 0.269 87 E C -0.380 176.260 176.600 0.067 0.000 1.022 87 E CA -0.596 55.835 56.400 0.052 0.000 0.887 87 E CB 0.180 29.906 29.700 0.043 0.000 0.990 87 E HN 0.492 nan 8.360 nan 0.000 0.426 88 V N 5.926 125.880 119.914 0.067 0.000 2.439 88 V HA 0.259 4.379 4.120 -0.001 0.000 0.271 88 V C -1.675 174.484 176.094 0.108 0.000 1.040 88 V CA -1.148 61.211 62.300 0.098 0.000 1.002 88 V CB 0.733 32.604 31.823 0.080 0.000 1.000 88 V HN 0.823 nan 8.190 nan 0.000 0.477 89 P HA 0.262 nan 4.420 nan 0.000 0.272 89 P C -0.856 176.483 177.300 0.064 0.000 1.223 89 P CA -0.324 62.812 63.100 0.060 0.000 0.784 89 P CB 0.838 32.527 31.700 -0.019 0.000 0.923 90 Q N 0.111 119.915 119.800 0.007 0.000 2.397 90 Q HA 0.335 4.674 4.340 -0.001 0.000 0.275 90 Q C 0.518 176.495 176.000 -0.038 0.000 1.090 90 Q CA -0.957 54.845 55.803 -0.002 0.000 0.809 90 Q CB 2.392 31.129 28.738 -0.002 0.000 1.362 90 Q HN 0.043 nan 8.270 nan 0.000 0.431 91 V N 0.294 120.181 119.914 -0.045 0.000 2.492 91 V HA 0.039 4.159 4.120 -0.001 0.000 0.241 91 V C 0.627 176.699 176.094 -0.037 0.000 1.041 91 V CA 0.650 62.919 62.300 -0.053 0.000 1.057 91 V CB 0.658 32.444 31.823 -0.062 0.000 0.711 91 V HN 0.640 nan 8.190 nan 0.000 0.468 92 V N -1.966 117.929 119.914 -0.033 0.000 3.019 92 V HA 0.570 4.690 4.120 -0.001 0.000 0.317 92 V C 1.159 177.239 176.094 -0.023 0.000 1.094 92 V CA 0.149 62.434 62.300 -0.026 0.000 1.000 92 V CB 1.461 33.269 31.823 -0.026 0.000 1.060 92 V HN 0.274 nan 8.190 nan 0.000 0.443 93 S N 1.185 116.875 115.700 -0.017 0.000 2.507 93 S HA 0.001 4.471 4.470 -0.001 0.000 0.235 93 S C 1.296 175.886 174.600 -0.017 0.000 0.988 93 S CA 1.242 59.434 58.200 -0.013 0.000 0.944 93 S CB -0.826 62.370 63.200 -0.007 0.000 0.762 93 S HN 0.752 nan 8.310 nan 0.000 0.526 94 L N 0.879 122.089 121.223 -0.021 0.000 2.558 94 L HA 0.223 4.563 4.340 -0.001 0.000 0.225 94 L C -0.035 176.803 176.870 -0.054 0.000 1.128 94 L CA -0.085 54.740 54.840 -0.025 0.000 0.868 94 L CB -0.540 41.509 42.059 -0.016 0.000 1.006 94 L HN 0.113 nan 8.230 nan 0.000 0.454 95 D N 2.643 123.006 120.400 -0.062 0.000 2.450 95 D HA 0.102 4.742 4.640 -0.001 0.000 0.247 95 D C -1.980 174.243 176.300 -0.128 0.000 1.162 95 D CA -1.062 52.879 54.000 -0.099 0.000 0.879 95 D CB 0.671 41.440 40.800 -0.053 0.000 1.163 95 D HN 0.004 nan 8.370 nan 0.000 0.472 96 P HA 0.031 nan 4.420 nan 0.000 0.269 96 P C 0.484 177.709 177.300 -0.126 0.000 1.209 96 P CA -0.130 62.810 63.100 -0.267 0.000 0.776 96 P CB 0.591 31.837 31.700 -0.756 0.000 0.876 97 T N -2.633 111.897 114.554 -0.039 0.000 3.044 97 T HA 0.264 4.614 4.350 -0.001 0.000 0.260 97 T C 0.524 175.241 174.700 0.029 0.000 1.019 97 T CA -0.151 61.951 62.100 0.003 0.000 0.921 97 T CB -0.302 68.577 68.868 0.018 0.000 1.053 97 T HN 0.570 nan 8.240 nan 0.000 0.533 98 S N 0.356 116.090 115.700 0.058 0.000 2.625 98 S HA 0.703 5.173 4.470 -0.001 0.000 0.271 98 S C -1.185 173.520 174.600 0.175 0.000 1.161 98 S CA -1.219 57.033 58.200 0.088 0.000 0.820 98 S CB 0.855 64.103 63.200 0.079 0.000 1.137 98 S HN 0.266 nan 8.310 nan 0.000 0.470 99 I N 2.594 123.246 120.570 0.137 0.000 2.342 99 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 99 I C -2.133 174.022 176.117 0.062 0.000 1.010 99 I CA -2.102 59.289 61.300 0.152 0.000 1.308 99 I CB 1.215 39.254 38.000 0.065 0.000 1.400 99 I HN 0.485 nan 8.210 nan 0.000 0.488 100 P HA 0.310 nan 4.420 nan 0.000 0.276 100 P C -0.925 176.266 177.300 -0.182 0.000 1.230 100 P CA -0.060 62.968 63.100 -0.120 0.000 0.776 100 P CB 1.303 32.840 31.700 -0.271 0.000 0.888 101 I N 2.544 123.015 120.570 -0.165 0.000 2.534 101 I HA 0.227 4.397 4.170 -0.001 0.000 0.288 101 I C 0.220 176.169 176.117 -0.279 0.000 1.077 101 I CA -0.827 60.308 61.300 -0.275 0.000 1.051 101 I CB 2.091 39.870 38.000 -0.368 0.000 1.234 101 I HN 0.277 nan 8.210 nan 0.000 0.425 102 E N 5.956 126.033 120.200 -0.204 0.000 2.146 102 E HA 0.262 4.612 4.350 -0.001 0.000 0.282 102 E C -0.389 176.206 176.600 -0.009 0.000 0.989 102 E CA -0.265 56.099 56.400 -0.059 0.000 0.799 102 E CB 1.604 31.330 29.700 0.044 0.000 1.088 102 E HN 0.472 nan 8.360 nan 0.000 0.397 103 Y N 0.800 121.153 120.300 0.088 0.000 2.314 103 Y HA 0.048 4.598 4.550 -0.001 0.000 0.294 103 Y C 0.882 176.556 175.900 -0.376 0.000 1.139 103 Y CA -0.016 58.012 58.100 -0.121 0.000 1.162 103 Y CB 0.462 38.819 38.460 -0.172 0.000 1.121 103 Y HN 0.258 nan 8.280 nan 0.000 0.529 104 N N 1.812 120.469 118.700 -0.072 0.000 2.482 104 N HA 0.084 4.824 4.740 -0.001 0.000 0.242 104 N C -0.246 175.240 175.510 -0.039 0.000 1.100 104 N CA 0.175 53.125 53.050 -0.167 0.000 0.946 104 N CB 0.594 39.011 38.487 -0.116 0.000 1.227 104 N HN 0.239 nan 8.380 nan 0.000 0.508 105 T N -1.208 113.411 114.554 0.108 0.000 2.944 105 T HA 0.416 4.765 4.350 -0.001 0.000 0.284 105 T C -1.749 172.876 174.700 -0.125 0.000 1.010 105 T CA -1.924 60.192 62.100 0.027 0.000 1.025 105 T CB 2.101 71.025 68.868 0.092 0.000 1.079 105 T HN -0.008 nan 8.240 nan 0.000 0.516 106 P HA -0.044 nan 4.420 nan 0.000 0.219 106 P C 1.568 178.571 177.300 -0.495 0.000 1.146 106 P CA 0.549 63.327 63.100 -0.537 0.000 0.808 106 P CB -0.134 30.855 31.700 -1.186 0.000 0.779 107 I N -1.148 119.084 120.570 -0.563 0.000 2.361 107 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 107 I C 1.854 177.582 176.117 -0.649 0.000 1.133 107 I CA 1.655 62.529 61.300 -0.711 0.000 1.413 107 I CB -1.889 35.418 38.000 -1.155 0.000 1.073 107 I HN 0.163 nan 8.210 nan 0.000 0.424 108 H N 0.667 119.552 119.070 -0.309 0.000 2.545 108 H HA -0.073 4.483 4.556 -0.001 0.000 0.282 108 H C 1.294 176.501 175.328 -0.201 0.000 1.020 108 H CA 0.971 56.886 56.048 -0.223 0.000 1.243 108 H CB -0.024 29.642 29.762 -0.160 0.000 1.377 108 H HN 0.323 nan 8.280 nan 0.000 0.581 109 D N 0.213 120.535 120.400 -0.130 0.000 2.349 109 D HA 0.036 4.676 4.640 -0.001 0.000 0.215 109 D C 0.332 176.540 176.300 -0.153 0.000 1.016 109 D CA 0.212 54.137 54.000 -0.124 0.000 0.870 109 D CB 0.358 41.087 40.800 -0.118 0.000 0.917 109 D HN 0.377 nan 8.370 nan 0.000 0.524 110 I N 1.757 122.213 120.570 -0.189 0.000 2.517 110 I HA 0.003 4.172 4.170 -0.001 0.000 0.285 110 I C 0.593 176.645 176.117 -0.108 0.000 1.106 110 I CA 0.059 61.268 61.300 -0.152 0.000 1.402 110 I CB 0.362 38.288 38.000 -0.125 0.000 1.399 110 I HN -0.455 nan 8.210 nan 0.000 0.535 111 K N 5.872 126.214 120.400 -0.097 0.000 2.276 111 K HA 0.439 4.758 4.320 -0.001 0.000 0.285 111 K C -0.802 175.843 176.600 0.074 0.000 1.062 111 K CA -0.462 55.827 56.287 0.002 0.000 0.918 111 K CB 1.468 34.003 32.500 0.058 0.000 1.055 111 K HN 0.354 nan 8.250 nan 0.000 0.477 112 V N 4.099 124.057 119.914 0.073 0.000 2.435 112 V HA 0.222 4.341 4.120 -0.001 0.000 0.290 112 V C -0.201 175.903 176.094 0.016 0.000 1.030 112 V CA -0.776 61.578 62.300 0.090 0.000 0.881 112 V CB 1.373 33.281 31.823 0.143 0.000 0.983 112 V HN 0.709 nan 8.190 nan 0.000 0.445 113 Q N 3.126 122.890 119.800 -0.060 0.000 2.356 113 Q HA 0.676 5.016 4.340 -0.001 0.000 0.270 113 Q C -1.552 174.128 176.000 -0.533 0.000 1.058 113 Q CA -0.759 54.866 55.803 -0.297 0.000 0.802 113 Q CB 3.123 31.658 28.738 -0.337 0.000 1.303 113 Q HN 0.543 nan 8.270 nan 0.000 0.444 114 V N 2.813 122.366 119.914 -0.603 0.000 2.409 114 V HA 0.469 4.589 4.120 -0.001 0.000 0.291 114 V C -1.147 174.526 176.094 -0.701 0.000 1.020 114 V CA -0.696 61.280 62.300 -0.540 0.000 0.848 114 V CB 0.568 32.229 31.823 -0.270 0.000 0.990 114 V HN 0.632 nan 8.190 nan 0.000 0.430 115 Y N 1.119 121.216 120.300 -0.339 0.000 2.509 115 Y HA 0.441 4.991 4.550 -0.001 0.000 0.341 115 Y C 0.397 176.189 175.900 -0.180 0.000 1.038 115 Y CA -0.977 56.938 58.100 -0.309 0.000 1.089 115 Y CB 1.322 39.426 38.460 -0.593 0.000 1.241 115 Y HN 0.532 nan 8.280 nan 0.000 0.468 116 D N 1.960 122.424 120.400 0.106 0.000 2.351 116 D HA 0.027 4.666 4.640 -0.001 0.000 0.251 116 D C 0.851 177.271 176.300 0.200 0.000 1.137 116 D CA 0.302 54.354 54.000 0.086 0.000 0.879 116 D CB 1.169 42.006 40.800 0.061 0.000 1.181 116 D HN 0.750 nan 8.370 nan 0.000 0.448 117 I N 4.086 124.753 120.570 0.163 0.000 2.454 117 I HA -0.234 3.936 4.170 -0.001 0.000 0.254 117 I C 2.063 178.246 176.117 0.111 0.000 1.156 117 I CA 1.047 62.459 61.300 0.186 0.000 1.433 117 I CB 0.164 38.237 38.000 0.121 0.000 1.082 117 I HN 0.356 nan 8.210 nan 0.000 0.432 118 K N 0.166 120.615 120.400 0.081 0.000 2.283 118 K HA -0.069 4.251 4.320 -0.001 0.000 0.202 118 K C 1.782 178.415 176.600 0.055 0.000 1.048 118 K CA 1.070 57.389 56.287 0.054 0.000 0.948 118 K CB -0.281 32.243 32.500 0.040 0.000 0.742 118 K HN 0.483 nan 8.250 nan 0.000 0.458 119 G N 0.970 109.820 108.800 0.083 0.000 2.920 119 G HA2 0.210 4.170 3.960 -0.001 0.000 0.208 119 G HA3 0.210 4.170 3.960 -0.001 0.000 0.208 119 G C 0.541 175.471 174.900 0.049 0.000 1.159 119 G CA 0.294 45.438 45.100 0.074 0.000 0.784 119 G HN 0.442 nan 8.290 nan 0.000 0.535 120 G N -1.605 107.209 108.800 0.024 0.000 2.829 120 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.628 120 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.628 120 G C -0.370 174.421 174.900 -0.181 0.000 1.412 120 G CA -0.358 44.710 45.100 -0.054 0.000 0.864 120 G HN 0.757 nan 8.290 nan 0.000 0.544 121 C N 0.408 119.540 119.300 -0.280 0.000 2.408 121 C HA 0.654 5.114 4.460 -0.001 0.000 0.321 121 C C 0.375 175.212 174.990 -0.254 0.000 1.245 121 C CA -0.964 57.689 59.018 -0.608 0.000 1.523 121 C CB 1.215 28.549 27.740 -0.677 0.000 2.178 121 C HN 0.887 nan 8.230 nan 0.000 0.488 122 N N 1.781 120.399 118.700 -0.137 0.000 2.406 122 N HA 0.288 5.028 4.740 -0.001 0.000 0.251 122 N C 0.229 175.735 175.510 -0.007 0.000 1.069 122 N CA -0.278 52.755 53.050 -0.027 0.000 0.947 122 N CB 1.108 39.590 38.487 -0.009 0.000 1.111 122 N HN 0.656 nan 8.380 nan 0.000 0.497 123 V N 1.403 121.313 119.914 -0.008 0.000 3.085 123 V HA 0.242 4.362 4.120 -0.001 0.000 0.345 123 V C 1.174 177.277 176.094 0.015 0.000 1.397 123 V CA 0.036 62.341 62.300 0.008 0.000 1.165 123 V CB -0.510 31.335 31.823 0.036 0.000 1.153 123 V HN 0.708 nan 8.190 nan 0.000 0.495 124 E N 0.867 121.075 120.200 0.014 0.000 2.427 124 E HA 0.015 4.365 4.350 -0.001 0.000 0.196 124 E C 0.679 177.290 176.600 0.020 0.000 1.028 124 E CA 0.876 57.287 56.400 0.018 0.000 0.864 124 E CB 0.269 29.978 29.700 0.015 0.000 0.813 124 E HN 0.618 nan 8.360 nan 0.000 0.514 125 E N -0.169 120.040 120.200 0.015 0.000 2.272 125 E HA 0.498 4.848 4.350 -0.001 0.000 0.269 125 E C -0.022 176.587 176.600 0.015 0.000 0.877 125 E CA 0.002 56.412 56.400 0.017 0.000 0.755 125 E CB 1.033 30.738 29.700 0.009 0.000 1.192 125 E HN 0.525 nan 8.360 nan 0.000 0.422 126 G N 1.863 110.672 108.800 0.014 0.000 2.642 126 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.231 126 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.231 126 G C -0.599 174.280 174.900 -0.035 0.000 1.338 126 G CA -0.235 44.870 45.100 0.010 0.000 0.883 126 G HN 1.521 nan 8.290 nan 0.000 0.570 127 L N 0.835 122.031 121.223 -0.045 0.000 2.265 127 L HA 0.722 5.061 4.340 -0.001 0.000 0.288 127 L C 0.522 177.347 176.870 -0.075 0.000 1.058 127 L CA 0.191 54.975 54.840 -0.093 0.000 0.809 127 L CB 1.229 43.221 42.059 -0.112 0.000 1.179 127 L HN 0.747 nan 8.230 nan 0.000 0.429 128 T N 6.661 121.168 114.554 -0.078 0.000 2.792 128 T HA 0.606 4.956 4.350 -0.001 0.000 0.280 128 T C -0.518 174.118 174.700 -0.107 0.000 0.990 128 T CA -0.300 61.736 62.100 -0.107 0.000 0.960 128 T CB 1.006 69.811 68.868 -0.104 0.000 0.939 128 T HN 0.311 nan 8.240 nan 0.000 0.439 129 I N 3.619 124.076 120.570 -0.189 0.000 2.436 129 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 129 I C -0.772 175.211 176.117 -0.223 0.000 1.010 129 I CA -1.148 60.088 61.300 -0.107 0.000 1.098 129 I CB 1.275 39.208 38.000 -0.111 0.000 1.266 129 I HN 0.571 nan 8.210 nan 0.000 0.434 130 F N 5.804 125.776 119.950 0.037 0.000 2.411 130 F HA 0.420 4.947 4.527 -0.001 0.000 0.350 130 F C 0.437 176.239 175.800 0.005 0.000 1.114 130 F CA -0.518 57.495 58.000 0.023 0.000 1.135 130 F CB 0.989 40.026 39.000 0.063 0.000 1.120 130 F HN 0.140 nan 8.300 nan 0.000 0.495 131 L N 5.484 126.716 121.223 0.015 0.000 2.260 131 L HA 0.594 4.934 4.340 -0.001 0.000 0.289 131 L C -0.358 176.547 176.870 0.058 0.000 1.057 131 L CA -0.839 53.974 54.840 -0.045 0.000 0.811 131 L CB 0.517 42.376 42.059 -0.334 0.000 1.184 131 L HN 0.436 nan 8.230 nan 0.000 0.429 132 V N 0.620 120.606 119.914 0.119 0.000 2.876 132 V HA 0.751 4.871 4.120 -0.001 0.000 0.312 132 V C -0.814 175.328 176.094 0.079 0.000 1.085 132 V CA -0.624 61.734 62.300 0.097 0.000 0.945 132 V CB 2.007 33.874 31.823 0.074 0.000 1.017 132 V HN 0.850 nan 8.190 nan 0.000 0.428 133 N N 1.615 120.344 118.700 0.050 0.000 2.761 133 N HA 0.559 5.299 4.740 -0.001 0.000 0.283 133 N C -1.276 174.247 175.510 0.022 0.000 1.377 133 N CA -0.788 52.290 53.050 0.046 0.000 0.791 133 N CB 1.652 40.170 38.487 0.051 0.000 1.540 133 N HN 0.718 nan 8.380 nan 0.000 0.539 134 N N -0.575 118.138 118.700 0.022 0.000 2.685 134 N HA 0.392 5.131 4.740 -0.001 0.000 0.252 134 N C -3.080 172.439 175.510 0.015 0.000 1.261 134 N CA -1.012 52.044 53.050 0.009 0.000 0.768 134 N CB 1.281 39.767 38.487 -0.002 0.000 1.304 134 N HN 0.385 nan 8.380 nan 0.000 0.536 135 P HA 0.229 nan 4.420 nan 0.000 0.267 135 P C 0.874 178.183 177.300 0.015 0.000 1.205 135 P CA 0.696 63.808 63.100 0.020 0.000 0.765 135 P CB 0.725 32.438 31.700 0.021 0.000 0.828 136 G N 1.301 110.112 108.800 0.017 0.000 2.320 136 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.242 136 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.242 136 G C 0.485 175.392 174.900 0.011 0.000 1.033 136 G CA 0.355 45.463 45.100 0.013 0.000 0.620 136 G HN 0.854 nan 8.290 nan 0.000 0.517 137 K N 0.799 121.205 120.400 0.010 0.000 2.244 137 K HA 0.794 5.113 4.320 -0.001 0.000 0.263 137 K C 0.213 176.821 176.600 0.014 0.000 1.103 137 K CA 1.265 57.557 56.287 0.007 0.000 0.966 137 K CB -0.409 32.091 32.500 -0.000 0.000 1.429 137 K HN 1.875 nan 8.250 nan 0.000 0.434 138 E N 1.643 121.853 120.200 0.016 0.000 2.558 138 E HA 0.113 4.462 4.350 -0.001 0.000 0.255 138 E C 0.406 177.020 176.600 0.024 0.000 0.968 138 E CA 0.472 56.885 56.400 0.022 0.000 0.939 138 E CB -1.005 28.707 29.700 0.020 0.000 0.921 138 E HN 0.858 nan 8.360 nan 0.000 0.477 139 N N 0.431 119.151 118.700 0.034 0.000 2.725 139 N HA -0.164 4.576 4.740 -0.001 0.000 0.249 139 N C 0.720 176.247 175.510 0.029 0.000 1.103 139 N CA 0.176 53.250 53.050 0.040 0.000 0.707 139 N CB -0.926 37.585 38.487 0.040 0.000 1.043 139 N HN 0.948 nan 8.380 nan 0.000 0.553 140 G N 0.653 109.464 108.800 0.019 0.000 2.667 140 G HA2 0.334 4.294 3.960 -0.001 0.000 0.250 140 G HA3 0.334 4.294 3.960 -0.001 0.000 0.250 140 G C -2.076 172.816 174.900 -0.013 0.000 1.212 140 G CA -0.671 44.429 45.100 -0.000 0.000 0.874 140 G HN -0.001 nan 8.290 nan 0.000 0.561 141 P HA 0.149 nan 4.420 nan 0.000 0.272 141 P C -0.055 177.187 177.300 -0.095 0.000 1.223 141 P CA -0.313 62.747 63.100 -0.068 0.000 0.784 141 P CB 1.120 32.769 31.700 -0.085 0.000 0.923 142 V N 3.149 122.972 119.914 -0.152 0.000 2.614 142 V HA 0.163 4.283 4.120 -0.001 0.000 0.291 142 V C 0.782 176.762 176.094 -0.190 0.000 1.049 142 V CA 0.457 62.618 62.300 -0.232 0.000 1.038 142 V CB 0.067 31.606 31.823 -0.474 0.000 0.980 142 V HN 0.562 nan 8.190 nan 0.000 0.481 143 K N 4.910 125.210 120.400 -0.166 0.000 2.507 143 K HA 0.537 4.857 4.320 -0.001 0.000 0.251 143 K C -1.543 174.958 176.600 -0.165 0.000 0.943 143 K CA -0.681 55.513 56.287 -0.155 0.000 0.794 143 K CB 1.451 33.885 32.500 -0.111 0.000 1.188 143 K HN 0.504 nan 8.250 nan 0.000 0.428 144 I N 3.551 123.988 120.570 -0.222 0.000 2.339 144 I HA 0.160 4.329 4.170 -0.001 0.000 0.290 144 I C 0.598 176.592 176.117 -0.205 0.000 0.994 144 I CA -0.305 60.824 61.300 -0.285 0.000 1.191 144 I CB 1.586 39.253 38.000 -0.555 0.000 1.343 144 I HN 0.686 nan 8.210 nan 0.000 0.458 145 S N 2.855 118.483 115.700 -0.120 0.000 2.483 145 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 145 S C 0.973 175.545 174.600 -0.048 0.000 1.030 145 S CA -0.085 58.073 58.200 -0.070 0.000 0.925 145 S CB 0.220 63.401 63.200 -0.032 0.000 0.795 145 S HN 0.667 nan 8.310 nan 0.000 0.511 146 S N 2.358 118.048 115.700 -0.017 0.000 2.549 146 S HA 0.122 4.591 4.470 -0.001 0.000 0.286 146 S C 0.200 174.795 174.600 -0.008 0.000 1.314 146 S CA 0.042 58.258 58.200 0.028 0.000 1.062 146 S CB 0.435 63.718 63.200 0.139 0.000 0.865 146 S HN 0.278 nan 8.310 nan 0.000 0.498 147 K N 2.050 122.442 120.400 -0.013 0.000 2.326 147 K HA 0.313 4.632 4.320 -0.001 0.000 0.275 147 K C -0.194 176.396 176.600 -0.017 0.000 1.018 147 K CA -0.324 55.951 56.287 -0.019 0.000 0.962 147 K CB 0.467 32.957 32.500 -0.017 0.000 0.953 147 K HN 0.498 nan 8.250 nan 0.000 0.475 148 V N -0.883 119.028 119.914 -0.006 0.000 2.864 148 V HA 0.440 4.560 4.120 -0.001 0.000 0.314 148 V C 0.065 176.159 176.094 -0.001 0.000 1.073 148 V CA -0.524 61.778 62.300 0.003 0.000 0.956 148 V CB 1.381 33.241 31.823 0.062 0.000 1.023 148 V HN 0.801 nan 8.190 nan 0.000 0.435 149 N N 0.984 119.680 118.700 -0.007 0.000 2.455 149 N HA 0.266 5.006 4.740 -0.001 0.000 0.258 149 N C -0.086 175.429 175.510 0.009 0.000 1.158 149 N CA 0.281 53.329 53.050 -0.003 0.000 0.893 149 N CB -0.247 38.234 38.487 -0.010 0.000 1.173 149 N HN 0.947 nan 8.380 nan 0.000 0.503 150 D N -1.142 119.269 120.400 0.019 0.000 2.936 150 D HA 0.364 5.004 4.640 -0.001 0.000 0.238 150 D C 0.962 177.282 176.300 0.033 0.000 1.248 150 D CA -0.040 53.977 54.000 0.028 0.000 0.903 150 D CB 1.753 42.574 40.800 0.034 0.000 1.544 150 D HN 0.195 nan 8.370 nan 0.000 0.543 151 K N 2.687 123.106 120.400 0.031 0.000 2.103 151 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 151 K C 1.770 178.396 176.600 0.043 0.000 1.052 151 K CA 1.267 57.572 56.287 0.030 0.000 0.945 151 K CB -0.529 31.985 32.500 0.024 0.000 0.722 151 K HN 0.483 nan 8.250 nan 0.000 0.443 152 Q N 0.339 120.171 119.800 0.054 0.000 2.020 152 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 152 Q C 2.323 178.375 176.000 0.087 0.000 0.982 152 Q CA 1.661 57.506 55.803 0.070 0.000 0.838 152 Q CB -0.795 27.990 28.738 0.077 0.000 0.899 152 Q HN 0.388 nan 8.270 nan 0.000 0.423 153 V N 0.947 120.907 119.914 0.078 0.000 2.407 153 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 153 V C 2.533 178.711 176.094 0.140 0.000 1.055 153 V CA 1.813 64.178 62.300 0.109 0.000 1.049 153 V CB -0.709 31.164 31.823 0.082 0.000 0.662 153 V HN 0.321 nan 8.190 nan 0.000 0.455 154 S N -0.535 115.211 115.700 0.077 0.000 2.370 154 S HA -0.264 4.206 4.470 -0.001 0.000 0.226 154 S C 2.063 176.677 174.600 0.023 0.000 1.033 154 S CA 1.976 60.197 58.200 0.036 0.000 1.011 154 S CB -0.222 62.989 63.200 0.018 0.000 0.852 154 S HN 0.696 nan 8.310 nan 0.000 0.457 155 E N 0.615 120.840 120.200 0.043 0.000 2.058 155 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 155 E C 1.691 178.307 176.600 0.028 0.000 0.997 155 E CA 1.592 58.008 56.400 0.027 0.000 0.801 155 E CB -0.701 29.024 29.700 0.042 0.000 0.746 155 E HN 0.598 nan 8.360 nan 0.000 0.450 156 F N 0.464 120.378 119.950 -0.060 0.000 2.161 156 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 156 F C 1.551 177.289 175.800 -0.103 0.000 1.089 156 F CA 1.342 59.289 58.000 -0.087 0.000 1.282 156 F CB -0.006 38.948 39.000 -0.076 0.000 1.010 156 F HN 0.045 nan 8.300 nan 0.000 0.485 157 L N 1.067 122.244 121.223 -0.078 0.000 2.612 157 L HA 0.024 4.363 4.340 -0.001 0.000 0.230 157 L C 0.971 177.697 176.870 -0.241 0.000 1.140 157 L CA -0.164 54.545 54.840 -0.217 0.000 0.896 157 L CB -0.921 41.038 42.059 -0.165 0.000 1.065 157 L HN 0.070 nan 8.230 nan 0.000 0.447 158 K N -0.782 119.494 120.400 -0.207 0.000 2.276 158 K HA 0.004 4.323 4.320 -0.001 0.000 0.259 158 K C 0.012 176.490 176.600 -0.203 0.000 1.001 158 K CA -0.402 55.782 56.287 -0.172 0.000 0.927 158 K CB 0.983 33.406 32.500 -0.128 0.000 0.969 158 K HN -0.168 nan 8.250 nan 0.000 0.490 159 D N 1.366 121.666 120.400 -0.166 0.000 2.123 159 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 159 D C 1.804 177.995 176.300 -0.182 0.000 0.992 159 D CA 1.301 55.202 54.000 -0.166 0.000 0.833 159 D CB -0.143 40.581 40.800 -0.128 0.000 0.954 159 D HN 0.638 nan 8.370 nan 0.000 0.455 160 E N 0.152 120.252 120.200 -0.166 0.000 2.118 160 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 160 E C 1.829 178.293 176.600 -0.227 0.000 0.992 160 E CA 1.097 57.396 56.400 -0.169 0.000 0.804 160 E CB -0.452 29.168 29.700 -0.134 0.000 0.741 160 E HN 0.349 nan 8.360 nan 0.000 0.458 161 N N -0.254 118.283 118.700 -0.271 0.000 2.173 161 N HA -0.055 4.684 4.740 -0.001 0.000 0.184 161 N C 1.687 176.927 175.510 -0.449 0.000 1.025 161 N CA 1.417 54.245 53.050 -0.371 0.000 0.852 161 N CB -0.164 38.061 38.487 -0.435 0.000 0.998 161 N HN 0.156 nan 8.380 nan 0.000 0.427 162 M N 1.045 120.434 119.600 -0.352 0.000 2.296 162 M HA -0.066 4.414 4.480 -0.001 0.000 0.265 162 M C 1.527 177.662 176.300 -0.275 0.000 1.064 162 M CA 0.922 56.077 55.300 -0.242 0.000 1.109 162 M CB -1.065 31.399 32.600 -0.228 0.000 1.396 162 M HN 0.445 nan 8.290 nan 0.000 0.430 163 E N 0.705 120.737 120.200 -0.279 0.000 2.472 163 E HA -0.166 4.184 4.350 -0.001 0.000 0.200 163 E C 1.328 177.756 176.600 -0.286 0.000 1.046 163 E CA 0.759 57.021 56.400 -0.230 0.000 0.871 163 E CB -0.356 29.239 29.700 -0.175 0.000 0.806 163 E HN 0.475 nan 8.360 nan 0.000 0.533 164 K N 0.119 120.222 120.400 -0.496 0.000 2.362 164 K HA 0.015 4.335 4.320 -0.001 0.000 0.200 164 K C -0.046 176.230 176.600 -0.540 0.000 1.046 164 K CA 0.653 56.580 56.287 -0.601 0.000 0.952 164 K CB -0.051 31.931 32.500 -0.862 0.000 0.753 164 K HN 0.123 nan 8.250 nan 0.000 0.466 165 F N 0.705 120.615 119.950 -0.066 0.000 2.523 165 F HA 0.238 4.764 4.527 -0.001 0.000 0.329 165 F C 0.303 176.057 175.800 -0.078 0.000 1.061 165 F CA -1.527 56.462 58.000 -0.020 0.000 0.967 165 F CB 1.199 40.181 39.000 -0.030 0.000 1.218 165 F HN -0.042 nan 8.300 nan 0.000 0.480 166 N N -1.480 117.351 118.700 0.217 0.000 2.380 166 N HA 0.464 5.204 4.740 -0.001 0.000 0.290 166 N C -0.417 175.189 175.510 0.161 0.000 1.236 166 N CA -0.887 52.231 53.050 0.112 0.000 0.780 166 N CB 1.774 40.321 38.487 0.101 0.000 1.438 166 N HN 0.427 nan 8.380 nan 0.000 0.491 167 V N -3.579 116.398 119.914 0.105 0.000 3.596 167 V HA 0.213 4.333 4.120 -0.001 0.000 0.289 167 V C 0.664 176.845 176.094 0.144 0.000 1.336 167 V CA -0.393 61.992 62.300 0.141 0.000 1.137 167 V CB -1.047 30.819 31.823 0.071 0.000 0.966 167 V HN 0.596 nan 8.190 nan 0.000 0.428 168 K N 1.407 121.885 120.400 0.130 0.000 2.511 168 K HA 0.090 4.410 4.320 -0.001 0.000 0.280 168 K C -0.040 176.618 176.600 0.097 0.000 1.008 168 K CA -0.149 56.197 56.287 0.097 0.000 1.050 168 K CB 0.089 32.640 32.500 0.086 0.000 0.889 168 K HN 0.694 nan 8.250 nan 0.000 0.484 169 L N 4.957 126.226 121.223 0.077 0.000 2.601 169 L HA 0.246 4.586 4.340 -0.001 0.000 0.277 169 L C 1.553 178.456 176.870 0.055 0.000 1.219 169 L CA 2.350 57.231 54.840 0.069 0.000 0.915 169 L CB -0.102 41.995 42.059 0.063 0.000 1.160 169 L HN 1.067 nan 8.230 nan 0.000 0.494 170 G N 2.025 110.850 108.800 0.042 0.000 2.225 170 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 170 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 170 G C 0.572 175.462 174.900 -0.017 0.000 0.988 170 G CA 0.343 45.449 45.100 0.010 0.000 0.625 170 G HN 0.823 nan 8.290 nan 0.000 0.527 171 T N 1.613 116.175 114.554 0.014 0.000 2.930 171 T HA 0.529 4.879 4.350 -0.001 0.000 0.306 171 T C 0.499 175.087 174.700 -0.186 0.000 1.045 171 T CA 0.908 63.005 62.100 -0.006 0.000 1.134 171 T CB 1.324 70.256 68.868 0.106 0.000 0.961 171 T HN 1.452 nan 8.240 nan 0.000 0.545 172 S N 2.249 117.784 115.700 -0.275 0.000 2.556 172 S HA 0.783 5.252 4.470 -0.001 0.000 0.271 172 S C -1.607 172.731 174.600 -0.436 0.000 1.135 172 S CA -1.177 56.674 58.200 -0.581 0.000 0.858 172 S CB 2.109 65.074 63.200 -0.392 0.000 1.114 172 S HN 0.432 nan 8.310 nan 0.000 0.468 173 K N 1.653 121.722 120.400 -0.550 0.000 2.502 173 K HA 0.539 4.858 4.320 -0.001 0.000 0.257 173 K C -1.452 175.159 176.600 0.017 0.000 0.938 173 K CA -0.517 55.648 56.287 -0.204 0.000 0.819 173 K CB 1.884 34.214 32.500 -0.283 0.000 1.333 173 K HN 1.046 nan 8.250 nan 0.000 0.434 174 H N -0.307 118.670 119.070 -0.154 0.000 3.046 174 H HA 0.555 5.110 4.556 -0.001 0.000 0.363 174 H C -1.593 173.635 175.328 -0.168 0.000 1.203 174 H CA -0.756 55.269 56.048 -0.040 0.000 1.169 174 H CB 0.787 30.464 29.762 -0.142 0.000 1.851 174 H HN 0.337 nan 8.280 nan 0.000 0.546 175 F N 1.455 121.236 119.950 -0.281 0.000 2.547 175 F HA 0.330 4.857 4.527 -0.001 0.000 0.316 175 F C -0.664 174.891 175.800 -0.408 0.000 1.121 175 F CA -0.823 57.004 58.000 -0.289 0.000 0.911 175 F CB 1.420 40.292 39.000 -0.213 0.000 1.179 175 F HN 0.393 nan 8.300 nan 0.000 0.443 176 Y N 4.583 124.814 120.300 -0.114 0.000 2.359 176 Y HA 0.495 5.045 4.550 -0.000 0.000 0.330 176 Y C 0.582 176.376 175.900 -0.177 0.000 1.143 176 Y CA -0.234 57.769 58.100 -0.162 0.000 1.318 176 Y CB 0.691 39.038 38.460 -0.188 0.000 1.234 176 Y HN 0.526 nan 8.280 nan 0.000 0.522 177 M N 1.042 120.550 119.600 -0.154 0.000 2.755 177 M HA 0.611 5.090 4.480 -0.001 0.000 0.273 177 M C -2.079 174.029 176.300 -0.321 0.000 1.278 177 M CA -0.938 54.256 55.300 -0.176 0.000 0.819 177 M CB 2.047 34.574 32.600 -0.121 0.000 1.694 177 M HN 0.266 nan 8.290 nan 0.000 0.460 178 F N 2.528 122.501 119.950 0.037 0.000 2.404 178 F HA 0.428 4.955 4.527 -0.001 0.000 0.339 178 F C 0.572 176.385 175.800 0.020 0.000 1.105 178 F CA -0.182 57.838 58.000 0.033 0.000 1.087 178 F CB 1.117 40.138 39.000 0.034 0.000 1.143 178 F HN 0.748 nan 8.300 nan 0.000 0.491 179 N N 0.722 119.545 118.700 0.205 0.000 2.418 179 N HA 0.070 4.809 4.740 -0.001 0.000 0.283 179 N C 0.456 176.035 175.510 0.115 0.000 1.267 179 N CA -0.386 52.733 53.050 0.116 0.000 0.975 179 N CB 0.178 38.712 38.487 0.078 0.000 1.167 179 N HN 0.413 nan 8.380 nan 0.000 0.581 180 D N -1.110 119.334 120.400 0.075 0.000 2.271 180 D HA -0.128 4.512 4.640 -0.001 0.000 0.207 180 D C 0.242 176.571 176.300 0.050 0.000 0.983 180 D CA 1.115 55.148 54.000 0.056 0.000 0.878 180 D CB -0.254 40.570 40.800 0.039 0.000 0.920 180 D HN 0.530 nan 8.370 nan 0.000 0.479 181 N N -0.075 118.661 118.700 0.060 0.000 2.230 181 N HA -0.024 4.715 4.740 -0.001 0.000 0.202 181 N C -0.013 175.529 175.510 0.054 0.000 1.119 181 N CA 0.027 53.105 53.050 0.047 0.000 0.851 181 N CB 1.017 39.531 38.487 0.046 0.000 0.990 181 N HN -0.118 nan 8.380 nan 0.000 0.497 182 K N -0.100 120.353 120.400 0.088 0.000 3.281 182 K HA -0.155 4.164 4.320 -0.001 0.000 0.295 182 K C -0.553 176.177 176.600 0.217 0.000 1.233 182 K CA 0.623 56.944 56.287 0.056 0.000 0.866 182 K CB -2.656 29.775 32.500 -0.115 0.000 1.265 182 K HN 0.640 nan 8.250 nan 0.000 0.482 183 N N 0.410 119.279 118.700 0.283 0.000 2.487 183 N HA 0.352 5.091 4.740 -0.001 0.000 0.292 183 N C -0.097 175.612 175.510 0.331 0.000 1.108 183 N CA -0.002 53.234 53.050 0.310 0.000 0.956 183 N CB 1.527 40.106 38.487 0.154 0.000 1.176 183 N HN 0.299 nan 8.380 nan 0.000 0.484 184 S N 1.340 117.166 115.700 0.209 0.000 2.488 184 S HA 0.302 4.771 4.470 -0.001 0.000 0.278 184 S C 0.004 174.577 174.600 -0.045 0.000 1.259 184 S CA -0.711 57.416 58.200 -0.122 0.000 1.061 184 S CB -0.456 62.693 63.200 -0.086 0.000 0.910 184 S HN 0.398 nan 8.310 nan 0.000 0.491 185 V N 1.294 121.144 119.914 -0.106 0.000 3.155 185 V HA 1.048 5.167 4.120 -0.001 0.000 0.313 185 V C -0.189 175.782 176.094 -0.205 0.000 1.162 185 V CA -0.773 61.471 62.300 -0.094 0.000 1.048 185 V CB 1.201 32.985 31.823 -0.064 0.000 1.092 185 V HN 1.285 nan 8.190 nan 0.000 0.447 186 A N 0.863 123.516 122.820 -0.278 0.000 2.449 186 A HA 0.936 5.256 4.320 -0.001 0.000 0.302 186 A C -1.061 176.375 177.584 -0.246 0.000 1.048 186 A CA -0.627 51.142 52.037 -0.446 0.000 0.708 186 A CB 1.980 20.446 19.000 -0.890 0.000 1.274 186 A HN 1.593 nan 8.150 nan 0.000 0.410 187 V N 0.686 120.462 119.914 -0.230 0.000 2.841 187 V HA 0.930 5.049 4.120 -0.001 0.000 0.310 187 V C 0.533 176.696 176.094 0.115 0.000 1.090 187 V CA 0.262 62.525 62.300 -0.062 0.000 0.930 187 V CB 1.600 33.349 31.823 -0.124 0.000 1.014 187 V HN 1.691 nan 8.190 nan 0.000 0.425 188 G N 1.961 110.924 108.800 0.271 0.000 2.664 188 G HA2 0.729 4.689 3.960 -0.001 0.000 0.303 188 G HA3 0.729 4.689 3.960 -0.001 0.000 0.303 188 G C -1.832 173.316 174.900 0.413 0.000 1.243 188 G CA -0.066 45.253 45.100 0.364 0.000 0.826 188 G HN 1.287 nan 8.290 nan 0.000 0.498 189 Y N -2.009 118.374 120.300 0.139 0.000 2.638 189 Y HA 0.799 5.348 4.550 -0.001 0.000 0.335 189 Y C -1.531 174.387 175.900 0.031 0.000 1.155 189 Y CA -1.517 56.654 58.100 0.119 0.000 1.046 189 Y CB 1.492 40.025 38.460 0.122 0.000 1.303 189 Y HN 0.588 nan 8.280 nan 0.000 0.460 190 V N 1.988 121.856 119.914 -0.077 0.000 2.588 190 V HA 0.727 4.847 4.120 -0.001 0.000 0.304 190 V C 0.303 176.480 176.094 0.139 0.000 1.042 190 V CA -0.446 61.747 62.300 -0.178 0.000 0.877 190 V CB 1.672 33.425 31.823 -0.117 0.000 0.996 190 V HN 1.170 nan 8.190 nan 0.000 0.425 191 G N 1.755 110.660 108.800 0.174 0.000 2.380 191 G HA2 0.330 4.290 3.960 -0.001 0.000 0.262 191 G HA3 0.330 4.290 3.960 -0.001 0.000 0.262 191 G C 0.395 175.375 174.900 0.134 0.000 1.243 191 G CA -0.147 45.117 45.100 0.273 0.000 0.865 191 G HN 0.892 nan 8.290 nan 0.000 0.513 192 C N 2.276 121.646 119.300 0.116 0.000 2.881 192 C HA 0.631 5.090 4.460 -0.001 0.000 0.290 192 C C 1.673 176.709 174.990 0.076 0.000 1.362 192 C CA 0.047 59.114 59.018 0.082 0.000 1.757 192 C CB -1.541 26.238 27.740 0.065 0.000 2.265 192 C HN 1.382 nan 8.230 nan 0.000 0.600 193 G N 2.033 110.881 108.800 0.080 0.000 2.562 193 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.250 193 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.250 193 G C 0.422 175.355 174.900 0.055 0.000 1.269 193 G CA 0.284 45.424 45.100 0.067 0.000 0.919 193 G HN 0.936 nan 8.290 nan 0.000 0.574 194 S N -1.338 114.391 115.700 0.047 0.000 2.846 194 S HA 0.547 5.016 4.470 -0.001 0.000 0.249 194 S C -0.080 174.543 174.600 0.038 0.000 1.028 194 S CA 0.577 58.800 58.200 0.038 0.000 1.043 194 S CB 0.769 63.988 63.200 0.031 0.000 0.990 194 S HN 1.477 nan 8.310 nan 0.000 0.564 195 V N 1.678 121.618 119.914 0.044 0.000 2.448 195 V HA 0.717 4.837 4.120 -0.001 0.000 0.295 195 V C 1.352 177.476 176.094 0.050 0.000 1.025 195 V CA -0.413 61.913 62.300 0.043 0.000 0.859 195 V CB 0.871 32.720 31.823 0.044 0.000 0.988 195 V HN 0.329 nan 8.190 nan 0.000 0.431 196 A N 3.225 126.074 122.820 0.047 0.000 1.933 196 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 196 A C 0.748 178.369 177.584 0.062 0.000 1.175 196 A CA 1.219 53.288 52.037 0.053 0.000 0.628 196 A CB -0.497 18.531 19.000 0.046 0.000 0.814 196 A HN 0.919 nan 8.150 nan 0.000 0.444 197 D N 0.992 121.427 120.400 0.058 0.000 2.365 197 D HA 0.417 5.057 4.640 -0.001 0.000 0.237 197 D C -0.551 175.790 176.300 0.068 0.000 1.190 197 D CA -0.341 53.696 54.000 0.062 0.000 0.867 197 D CB 0.538 41.370 40.800 0.053 0.000 1.050 197 D HN -0.061 nan 8.370 nan 0.000 0.491 198 L N 2.302 123.575 121.223 0.083 0.000 2.367 198 L HA 0.199 4.539 4.340 -0.001 0.000 0.275 198 L C 1.049 177.965 176.870 0.076 0.000 1.129 198 L CA -0.126 54.767 54.840 0.090 0.000 0.839 198 L CB 0.520 42.651 42.059 0.120 0.000 1.133 198 L HN 0.509 nan 8.230 nan 0.000 0.453 199 S N 2.647 118.388 115.700 0.068 0.000 2.645 199 S HA 0.151 4.621 4.470 -0.001 0.000 0.266 199 S C 1.108 175.726 174.600 0.029 0.000 1.258 199 S CA -0.412 57.814 58.200 0.043 0.000 0.990 199 S CB 1.293 64.528 63.200 0.058 0.000 0.967 199 S HN 0.662 nan 8.310 nan 0.000 0.556 200 E N 1.521 121.675 120.200 -0.076 0.000 2.070 200 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 200 E C 2.004 178.648 176.600 0.073 0.000 1.004 200 E CA 1.932 58.200 56.400 -0.220 0.000 0.805 200 E CB -0.982 28.412 29.700 -0.510 0.000 0.744 200 E HN 0.799 nan 8.360 nan 0.000 0.451 201 A N 1.562 124.435 122.820 0.089 0.000 1.883 201 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 201 A C 1.974 179.642 177.584 0.141 0.000 1.186 201 A CA 2.001 54.123 52.037 0.141 0.000 0.624 201 A CB -0.668 18.408 19.000 0.126 0.000 0.822 201 A HN 0.319 nan 8.150 nan 0.000 0.444 202 D N -0.955 119.517 120.400 0.119 0.000 2.123 202 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 202 D C 1.823 178.211 176.300 0.147 0.000 0.992 202 D CA 1.862 55.931 54.000 0.115 0.000 0.833 202 D CB -0.372 40.489 40.800 0.101 0.000 0.954 202 D HN 0.428 nan 8.370 nan 0.000 0.455 203 M N 0.977 120.697 119.600 0.200 0.000 2.117 203 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 203 M C 2.059 178.511 176.300 0.255 0.000 1.065 203 M CA 1.358 56.823 55.300 0.274 0.000 1.114 203 M CB -0.130 32.713 32.600 0.405 0.000 1.361 203 M HN -0.272 nan 8.290 nan 0.000 0.408 204 K N -0.009 120.560 120.400 0.281 0.000 2.044 204 K HA -0.111 4.209 4.320 -0.001 0.000 0.210 204 K C 2.161 178.816 176.600 0.092 0.000 1.049 204 K CA 1.880 58.269 56.287 0.169 0.000 0.927 204 K CB -0.761 31.854 32.500 0.191 0.000 0.713 204 K HN 0.574 nan 8.250 nan 0.000 0.443 205 R N 0.032 120.591 120.500 0.099 0.000 2.081 205 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 205 R C 2.388 178.710 176.300 0.036 0.000 1.131 205 R CA 1.529 57.665 56.100 0.060 0.000 0.960 205 R CB -0.923 29.416 30.300 0.064 0.000 0.856 205 R HN 0.215 nan 8.270 nan 0.000 0.436 206 V N 0.848 120.798 119.914 0.060 0.000 2.287 206 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 206 V C 2.526 178.623 176.094 0.005 0.000 1.053 206 V CA 1.661 63.987 62.300 0.044 0.000 1.027 206 V CB -0.417 31.459 31.823 0.089 0.000 0.646 206 V HN 0.078 nan 8.190 nan 0.000 0.447 207 V N -0.672 119.240 119.914 -0.004 0.000 2.358 207 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 207 V C 2.375 178.387 176.094 -0.136 0.000 1.047 207 V CA 1.535 63.760 62.300 -0.124 0.000 1.035 207 V CB -0.567 31.118 31.823 -0.230 0.000 0.658 207 V HN 0.376 nan 8.190 nan 0.000 0.452 208 L N 0.203 121.379 121.223 -0.078 0.000 2.042 208 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 208 L C 2.715 179.525 176.870 -0.100 0.000 1.076 208 L CA 2.274 57.069 54.840 -0.074 0.000 0.749 208 L CB -1.179 40.867 42.059 -0.022 0.000 0.893 208 L HN 0.412 nan 8.230 nan 0.000 0.432 209 S N -1.109 114.538 115.700 -0.089 0.000 2.383 209 S HA -0.141 4.329 4.470 -0.001 0.000 0.227 209 S C 1.997 176.495 174.600 -0.169 0.000 1.026 209 S CA 0.985 59.118 58.200 -0.110 0.000 0.981 209 S CB -0.281 62.864 63.200 -0.092 0.000 0.818 209 S HN 0.291 nan 8.310 nan 0.000 0.472 210 L N 1.825 122.942 121.223 -0.176 0.000 2.046 210 L HA 0.049 4.389 4.340 -0.001 0.000 0.208 210 L C 2.317 179.005 176.870 -0.303 0.000 1.077 210 L CA 1.655 56.358 54.840 -0.229 0.000 0.747 210 L CB -0.948 40.998 42.059 -0.188 0.000 0.896 210 L HN 0.224 nan 8.230 nan 0.000 0.432 211 V N -0.601 119.126 119.914 -0.311 0.000 2.407 211 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 211 V C 2.473 178.299 176.094 -0.447 0.000 1.055 211 V CA 2.092 64.138 62.300 -0.424 0.000 1.049 211 V CB -0.994 30.612 31.823 -0.362 0.000 0.662 211 V HN 0.555 nan 8.190 nan 0.000 0.455 212 T N -0.042 114.355 114.554 -0.262 0.000 2.720 212 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 212 T C 1.870 176.479 174.700 -0.152 0.000 1.037 212 T CA 1.931 63.940 62.100 -0.153 0.000 1.144 212 T CB -0.279 68.534 68.868 -0.092 0.000 0.864 212 T HN 0.360 nan 8.240 nan 0.000 0.444 213 M N 0.380 119.836 119.600 -0.241 0.000 2.086 213 M HA -0.002 4.478 4.480 -0.001 0.000 0.261 213 M C 2.298 178.458 176.300 -0.233 0.000 1.067 213 M CA 1.551 56.659 55.300 -0.320 0.000 1.116 213 M CB -0.674 31.584 32.600 -0.569 0.000 1.348 213 M HN 0.195 nan 8.290 nan 0.000 0.407 214 L N -0.960 120.096 121.223 -0.278 0.000 2.079 214 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 214 L C 2.098 178.967 176.870 -0.002 0.000 1.081 214 L CA 1.466 56.175 54.840 -0.219 0.000 0.752 214 L CB -0.954 40.806 42.059 -0.498 0.000 0.896 214 L HN 0.411 nan 8.230 nan 0.000 0.433 215 H N -1.528 117.530 119.070 -0.019 0.000 2.561 215 H HA -0.105 4.451 4.556 -0.001 0.000 0.278 215 H C 0.965 176.272 175.328 -0.035 0.000 1.014 215 H CA 0.236 56.271 56.048 -0.022 0.000 1.211 215 H CB 0.246 29.995 29.762 -0.022 0.000 1.365 215 H HN 0.270 nan 8.280 nan 0.000 0.594 216 D N -0.011 120.438 120.400 0.082 0.000 2.479 216 D HA -0.001 4.639 4.640 -0.001 0.000 0.218 216 D C -0.403 175.947 176.300 0.082 0.000 1.177 216 D CA -0.008 54.032 54.000 0.067 0.000 0.830 216 D CB 0.191 41.038 40.800 0.079 0.000 1.014 216 D HN 0.320 nan 8.370 nan 0.000 0.503 217 N N 0.179 118.919 118.700 0.066 0.000 2.361 217 N HA 0.155 4.895 4.740 -0.001 0.000 0.302 217 N C 0.269 175.821 175.510 0.071 0.000 1.074 217 N CA -0.340 52.764 53.050 0.090 0.000 0.850 217 N CB 1.155 39.659 38.487 0.028 0.000 1.228 217 N HN -0.312 nan 8.380 nan 0.000 0.491 218 K N 2.247 122.702 120.400 0.092 0.000 2.438 218 K HA 0.220 4.540 4.320 -0.001 0.000 0.206 218 K C -0.212 176.439 176.600 0.086 0.000 1.081 218 K CA -0.228 56.100 56.287 0.069 0.000 1.053 218 K CB 0.416 32.944 32.500 0.046 0.000 0.908 218 K HN 0.426 nan 8.250 nan 0.000 0.556 219 L N 1.228 122.514 121.223 0.104 0.000 2.456 219 L HA 0.038 4.378 4.340 -0.001 0.000 0.272 219 L C 1.769 178.694 176.870 0.091 0.000 1.189 219 L CA 0.014 54.910 54.840 0.094 0.000 0.846 219 L CB 0.902 43.010 42.059 0.080 0.000 1.111 219 L HN 0.039 nan 8.230 nan 0.000 0.475 220 S N 0.970 116.733 115.700 0.105 0.000 2.489 220 S HA -0.020 4.450 4.470 -0.001 0.000 0.228 220 S C 0.510 175.217 174.600 0.178 0.000 0.995 220 S CA 0.693 58.977 58.200 0.139 0.000 0.934 220 S CB 0.014 63.310 63.200 0.160 0.000 0.771 220 S HN 0.581 nan 8.310 nan 0.000 0.522 221 K N 0.507 120.992 120.400 0.141 0.000 2.422 221 K HA 0.518 4.838 4.320 -0.001 0.000 0.251 221 K C -1.728 174.920 176.600 0.080 0.000 0.933 221 K CA -0.907 55.470 56.287 0.150 0.000 0.798 221 K CB 1.370 33.950 32.500 0.133 0.000 1.238 221 K HN 0.128 nan 8.250 nan 0.000 0.428 222 L N 2.358 123.627 121.223 0.076 0.000 2.341 222 L HA 0.532 4.872 4.340 -0.001 0.000 0.278 222 L C -1.334 175.573 176.870 0.061 0.000 1.005 222 L CA 0.218 55.072 54.840 0.023 0.000 0.818 222 L CB 2.122 44.162 42.059 -0.031 0.000 1.259 222 L HN 0.650 nan 8.230 nan 0.000 0.418 223 T N 4.513 119.089 114.554 0.036 0.000 2.792 223 T HA 0.611 4.960 4.350 -0.001 0.000 0.280 223 T C -0.718 173.987 174.700 0.008 0.000 0.990 223 T CA -0.407 61.740 62.100 0.078 0.000 0.960 223 T CB 1.398 70.333 68.868 0.111 0.000 0.939 223 T HN 0.362 nan 8.240 nan 0.000 0.439 224 V N 3.953 123.911 119.914 0.073 0.000 2.417 224 V HA 0.441 4.560 4.120 -0.001 0.000 0.291 224 V C -0.136 175.980 176.094 0.037 0.000 1.024 224 V CA -0.802 61.492 62.300 -0.009 0.000 0.861 224 V CB 1.679 33.536 31.823 0.056 0.000 0.985 224 V HN 0.704 nan 8.190 nan 0.000 0.436 225 V N 5.457 125.269 119.914 -0.169 0.000 2.328 225 V HA 0.396 4.516 4.120 -0.001 0.000 0.278 225 V C -0.434 175.650 176.094 -0.018 0.000 1.021 225 V CA -0.365 61.887 62.300 -0.080 0.000 0.838 225 V CB 1.037 32.565 31.823 -0.492 0.000 0.999 225 V HN 0.691 nan 8.190 nan 0.000 0.447 226 F N 3.353 123.266 119.950 -0.061 0.000 2.515 226 F HA 0.288 4.815 4.527 -0.000 0.000 0.353 226 F C 1.411 177.202 175.800 -0.015 0.000 1.213 226 F CA -0.207 57.746 58.000 -0.080 0.000 1.194 226 F CB 0.315 39.212 39.000 -0.171 0.000 1.488 226 F HN 0.544 nan 8.300 nan 0.000 0.619 227 E N 4.806 125.087 120.200 0.135 0.000 2.303 227 E HA 0.155 4.505 4.350 -0.001 0.000 0.211 227 E C -0.010 176.647 176.600 0.095 0.000 1.223 227 E CA 0.065 56.539 56.400 0.123 0.000 1.344 227 E CB -0.055 29.726 29.700 0.134 0.000 1.299 227 E HN 0.591 nan 8.360 nan 0.000 0.441 228 I N -3.521 117.119 120.570 0.117 0.000 3.102 228 I HA 0.463 4.632 4.170 -0.001 0.000 0.310 228 I C -0.889 175.309 176.117 0.134 0.000 1.246 228 I CA -1.475 59.890 61.300 0.108 0.000 0.979 228 I CB 2.010 40.069 38.000 0.098 0.000 1.267 228 I HN -0.321 nan 8.210 nan 0.000 0.451 229 N N 1.753 120.519 118.700 0.110 0.000 2.421 229 N HA 0.717 5.457 4.740 -0.001 0.000 0.285 229 N C -1.096 174.488 175.510 0.125 0.000 1.027 229 N CA -0.374 52.735 53.050 0.098 0.000 0.918 229 N CB 1.976 40.507 38.487 0.073 0.000 1.152 229 N HN 0.658 nan 8.380 nan 0.000 0.485 230 V N -0.367 119.618 119.914 0.119 0.000 2.925 230 V HA 0.659 4.778 4.120 -0.001 0.000 0.311 230 V C -0.580 175.627 176.094 0.189 0.000 1.104 230 V CA -1.136 61.261 62.300 0.161 0.000 0.954 230 V CB 1.768 33.729 31.823 0.230 0.000 1.022 230 V HN 0.672 nan 8.190 nan 0.000 0.427 231 D N 2.454 122.965 120.400 0.184 0.000 2.398 231 D HA 0.254 4.893 4.640 -0.001 0.000 0.247 231 D C 0.888 177.338 176.300 0.250 0.000 1.227 231 D CA -0.198 53.904 54.000 0.170 0.000 0.980 231 D CB 0.937 41.789 40.800 0.087 0.000 1.106 231 D HN 0.625 nan 8.370 nan 0.000 0.493 232 K N -0.439 119.991 120.400 0.049 0.000 2.059 232 K HA -0.209 4.111 4.320 -0.001 0.000 0.212 232 K C 1.687 178.388 176.600 0.170 0.000 1.050 232 K CA 1.784 58.058 56.287 -0.021 0.000 0.927 232 K CB -0.153 32.203 32.500 -0.239 0.000 0.714 232 K HN 0.368 nan 8.250 nan 0.000 0.447 233 N N 0.630 119.399 118.700 0.116 0.000 2.188 233 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 233 N C 1.691 177.320 175.510 0.198 0.000 1.018 233 N CA 0.772 53.898 53.050 0.127 0.000 0.858 233 N CB -0.208 38.324 38.487 0.075 0.000 0.989 233 N HN 0.050 nan 8.380 nan 0.000 0.426 234 L N 0.370 121.718 121.223 0.209 0.000 2.093 234 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 234 L C 2.009 179.110 176.870 0.384 0.000 1.085 234 L CA 1.220 56.219 54.840 0.266 0.000 0.755 234 L CB -0.913 41.277 42.059 0.217 0.000 0.904 234 L HN 0.033 nan 8.230 nan 0.000 0.435 235 F N 0.372 120.453 119.950 0.218 0.000 2.102 235 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 235 F C 2.742 178.674 175.800 0.220 0.000 1.105 235 F CA 1.967 60.065 58.000 0.162 0.000 1.239 235 F CB -0.411 38.650 39.000 0.102 0.000 0.991 235 F HN 0.065 nan 8.300 nan 0.000 0.474 236 R N -0.663 119.889 120.500 0.087 0.000 2.081 236 R HA -0.226 4.114 4.340 -0.001 0.000 0.235 236 R C 2.414 178.706 176.300 -0.013 0.000 1.131 236 R CA 1.843 57.904 56.100 -0.065 0.000 0.960 236 R CB -0.906 29.416 30.300 0.036 0.000 0.856 236 R HN 0.415 nan 8.270 nan 0.000 0.436 237 F N 0.710 120.660 119.950 0.000 0.000 2.095 237 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 237 F C 1.907 177.696 175.800 -0.018 0.000 1.104 237 F CA 1.626 59.636 58.000 0.016 0.000 1.232 237 F CB -0.638 38.400 39.000 0.062 0.000 0.987 237 F HN 0.049 nan 8.300 nan 0.000 0.475 238 F N 0.830 120.765 119.950 -0.025 0.000 2.063 238 F HA -0.302 4.225 4.527 -0.001 0.000 0.298 238 F C 1.978 177.532 175.800 -0.409 0.000 1.109 238 F CA 2.208 60.115 58.000 -0.154 0.000 1.212 238 F CB -0.768 38.251 39.000 0.031 0.000 0.973 238 F HN -0.011 nan 8.300 nan 0.000 0.480 239 L N -0.002 120.926 121.223 -0.491 0.000 2.017 239 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 239 L C 2.450 178.720 176.870 -0.999 0.000 1.073 239 L CA 1.941 56.225 54.840 -0.926 0.000 0.745 239 L CB -0.934 40.611 42.059 -0.857 0.000 0.894 239 L HN 0.188 nan 8.230 nan 0.000 0.432 240 E N -0.493 119.396 120.200 -0.519 0.000 2.097 240 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 240 E C 2.068 178.535 176.600 -0.222 0.000 1.000 240 E CA 1.963 58.244 56.400 -0.198 0.000 0.804 240 E CB -0.128 29.527 29.700 -0.075 0.000 0.740 240 E HN 0.458 nan 8.360 nan 0.000 0.454 241 T N 1.091 115.347 114.554 -0.496 0.000 2.896 241 T HA -0.080 4.270 4.350 -0.001 0.000 0.263 241 T C 1.791 176.303 174.700 -0.313 0.000 1.050 241 T CA 0.592 62.437 62.100 -0.424 0.000 1.140 241 T CB -0.156 68.287 68.868 -0.708 0.000 0.877 241 T HN 0.040 nan 8.240 nan 0.000 0.457 242 L N 0.791 121.671 121.223 -0.571 0.000 1.994 242 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 242 L C 1.911 178.668 176.870 -0.189 0.000 1.071 242 L CA 1.888 56.405 54.840 -0.539 0.000 0.745 242 L CB -0.936 40.576 42.059 -0.911 0.000 0.892 242 L HN 0.097 nan 8.230 nan 0.000 0.431 243 F N -1.097 118.694 119.950 -0.266 0.000 2.102 243 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 243 F C 2.544 178.214 175.800 -0.216 0.000 1.105 243 F CA 1.406 59.184 58.000 -0.370 0.000 1.239 243 F CB -1.618 36.953 39.000 -0.715 0.000 0.991 243 F HN 0.186 nan 8.300 nan 0.000 0.474 244 Y N 1.300 121.694 120.300 0.157 0.000 2.114 244 Y HA -0.213 4.337 4.550 -0.001 0.000 0.284 244 Y C 2.380 178.360 175.900 0.133 0.000 1.143 244 Y CA 1.935 60.180 58.100 0.241 0.000 1.135 244 Y CB -0.303 38.272 38.460 0.191 0.000 0.980 244 Y HN -0.031 nan 8.280 nan 0.000 0.499 245 E N -0.965 119.303 120.200 0.113 0.000 2.106 245 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 245 E C 2.015 178.669 176.600 0.090 0.000 0.984 245 E CA 1.108 57.527 56.400 0.031 0.000 0.806 245 E CB -0.841 28.873 29.700 0.023 0.000 0.750 245 E HN 0.586 nan 8.360 nan 0.000 0.458 246 Y N 1.249 121.516 120.300 -0.056 0.000 2.242 246 Y HA -0.075 4.474 4.550 -0.001 0.000 0.291 246 Y C 1.074 177.114 175.900 0.234 0.000 1.137 246 Y CA 0.443 58.570 58.100 0.045 0.000 1.181 246 Y CB -0.235 38.228 38.460 0.006 0.000 0.989 246 Y HN -0.022 nan 8.280 nan 0.000 0.527 247 M N 1.825 121.440 119.600 0.026 0.000 2.246 247 M HA 0.149 4.629 4.480 -0.001 0.000 0.350 247 M C -0.187 176.054 176.300 -0.098 0.000 1.406 247 M CA 0.240 55.430 55.300 -0.184 0.000 1.089 247 M CB -0.037 32.295 32.600 -0.447 0.000 1.782 247 M HN 0.292 nan 8.290 nan 0.000 0.457 248 T N 1.101 115.634 114.554 -0.035 0.000 2.829 248 T HA 0.434 4.784 4.350 -0.001 0.000 0.280 248 T C -0.591 174.128 174.700 0.032 0.000 0.999 248 T CA -1.057 61.028 62.100 -0.025 0.000 0.983 248 T CB 1.128 69.936 68.868 -0.099 0.000 0.968 248 T HN 0.595 nan 8.240 nan 0.000 0.446 249 D N 1.514 121.955 120.400 0.068 0.000 2.365 249 D HA 0.239 4.879 4.640 -0.001 0.000 0.237 249 D C 0.226 176.535 176.300 0.015 0.000 1.190 249 D CA -0.201 53.849 54.000 0.084 0.000 0.867 249 D CB 1.281 42.118 40.800 0.061 0.000 1.050 249 D HN 0.704 nan 8.370 nan 0.000 0.491 250 E N 2.238 122.422 120.200 -0.025 0.000 2.548 250 E HA 0.147 4.497 4.350 -0.001 0.000 0.206 250 E C 1.503 178.019 176.600 -0.139 0.000 1.005 250 E CA -0.039 56.330 56.400 -0.053 0.000 0.951 250 E CB 0.283 29.956 29.700 -0.045 0.000 1.035 250 E HN 0.355 nan 8.360 nan 0.000 0.470 251 R N -0.677 119.658 120.500 -0.275 0.000 2.127 251 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 251 R C 0.631 176.485 176.300 -0.744 0.000 1.134 251 R CA 1.254 56.999 56.100 -0.591 0.000 0.975 251 R CB -0.129 29.600 30.300 -0.953 0.000 0.865 251 R HN 0.192 nan 8.270 nan 0.000 0.447 252 F N 0.318 120.186 119.950 -0.137 0.000 2.664 252 F HA 0.208 4.734 4.527 -0.001 0.000 0.303 252 F C 0.457 176.214 175.800 -0.071 0.000 1.092 252 F CA -0.245 57.670 58.000 -0.143 0.000 1.305 252 F CB 0.401 39.288 39.000 -0.187 0.000 1.054 252 F HN -0.359 nan 8.300 nan 0.000 0.565 253 K N 1.182 121.603 120.400 0.034 0.000 2.118 253 K HA 0.403 4.722 4.320 -0.001 0.000 0.267 253 K C 0.421 177.024 176.600 0.006 0.000 0.991 253 K CA -0.127 56.176 56.287 0.026 0.000 0.916 253 K CB 1.752 34.254 32.500 0.002 0.000 1.041 253 K HN 0.136 nan 8.250 nan 0.000 0.455 261 M N -1.439 118.131 119.600 -0.050 0.000 2.716 261 M HA 0.871 5.351 4.480 -0.001 0.000 0.278 261 M C -1.615 174.636 176.300 -0.082 0.000 1.281 261 M CA -0.616 54.651 55.300 -0.055 0.000 0.814 261 M CB 1.926 34.489 32.600 -0.061 0.000 1.719 261 M HN 0.102 nan 8.290 nan 0.000 0.457 262 E N -0.007 120.154 120.200 -0.065 0.000 2.314 262 E HA 0.476 4.825 4.350 -0.001 0.000 0.272 262 E C -1.894 174.676 176.600 -0.049 0.000 0.884 262 E CA -0.761 55.609 56.400 -0.049 0.000 0.753 262 E CB 2.004 31.718 29.700 0.023 0.000 1.213 262 E HN 0.619 nan 8.360 nan 0.000 0.432 263 Y N 2.178 122.484 120.300 0.010 0.000 2.610 263 Y HA 0.028 4.578 4.550 -0.000 0.000 0.332 263 Y C 0.991 176.945 175.900 0.089 0.000 1.201 263 Y CA -0.104 58.010 58.100 0.025 0.000 1.465 263 Y CB 0.088 38.465 38.460 -0.138 0.000 1.283 263 Y HN 0.364 nan 8.280 nan 0.000 0.563 264 I N 1.104 121.886 120.570 0.352 0.000 2.993 264 I HA 0.096 4.266 4.170 -0.001 0.000 0.286 264 I C 0.658 176.842 176.117 0.111 0.000 1.215 264 I CA -0.533 60.889 61.300 0.203 0.000 1.393 264 I CB 0.795 38.901 38.000 0.177 0.000 1.371 264 I HN 0.493 nan 8.210 nan 0.000 0.602 265 K N 1.608 122.013 120.400 0.010 0.000 2.367 265 K HA 0.253 4.572 4.320 -0.001 0.000 0.195 265 K C -0.088 176.198 176.600 -0.524 0.000 1.060 265 K CA 0.478 56.619 56.287 -0.242 0.000 1.022 265 K CB 0.189 32.517 32.500 -0.286 0.000 0.894 265 K HN 0.667 nan 8.250 nan 0.000 0.540 266 H N -0.165 118.949 119.070 0.073 0.000 2.717 266 H HA 0.352 4.908 4.556 -0.001 0.000 0.366 266 H C -1.162 174.216 175.328 0.083 0.000 1.132 266 H CA -1.034 55.057 56.048 0.072 0.000 1.180 266 H CB 2.252 32.057 29.762 0.070 0.000 1.678 266 H HN -0.128 nan 8.280 nan 0.000 0.537 267 L N 1.493 122.833 121.223 0.195 0.000 2.406 267 L HA 0.629 4.968 4.340 -0.001 0.000 0.272 267 L C -0.389 176.574 176.870 0.155 0.000 0.980 267 L CA -0.207 54.733 54.840 0.166 0.000 0.831 267 L CB 1.753 43.916 42.059 0.174 0.000 1.253 267 L HN 0.751 nan 8.230 nan 0.000 0.406 268 G N 4.097 112.992 108.800 0.158 0.000 2.379 268 G HA2 0.637 4.597 3.960 -0.001 0.000 0.327 268 G HA3 0.637 4.597 3.960 -0.001 0.000 0.327 268 G C -1.569 173.409 174.900 0.130 0.000 1.145 268 G CA -0.530 44.659 45.100 0.148 0.000 0.905 268 G HN 0.518 nan 8.290 nan 0.000 0.466 269 V N 1.980 121.907 119.914 0.022 0.000 2.540 269 V HA 0.408 4.528 4.120 -0.001 0.000 0.302 269 V C -1.268 174.784 176.094 -0.069 0.000 1.035 269 V CA -0.781 61.572 62.300 0.089 0.000 0.873 269 V CB 1.558 33.473 31.823 0.154 0.000 0.992 269 V HN 0.688 nan 8.190 nan 0.000 0.428 270 Y N 5.056 125.421 120.300 0.109 0.000 2.328 270 Y HA 0.778 5.328 4.550 -0.000 0.000 0.337 270 Y C -0.032 175.843 175.900 -0.041 0.000 0.966 270 Y CA -0.411 57.725 58.100 0.059 0.000 1.136 270 Y CB 1.805 40.303 38.460 0.064 0.000 1.170 270 Y HN 0.558 nan 8.280 nan 0.000 0.470 271 I N 2.712 123.235 120.570 -0.078 0.000 2.842 271 I HA 0.286 4.456 4.170 -0.001 0.000 0.297 271 I C -1.337 174.616 176.117 -0.272 0.000 1.380 271 I CA -0.779 60.314 61.300 -0.345 0.000 1.018 271 I CB 1.738 39.140 38.000 -0.996 0.000 1.311 271 I HN 0.585 nan 8.210 nan 0.000 0.439 272 N N 4.116 122.682 118.700 -0.223 0.000 2.492 272 N HA 0.235 4.974 4.740 -0.001 0.000 0.260 272 N C -0.282 175.182 175.510 -0.077 0.000 1.215 272 N CA 0.863 53.854 53.050 -0.098 0.000 0.923 272 N CB 0.128 38.592 38.487 -0.038 0.000 1.092 272 N HN 0.682 nan 8.380 nan 0.000 0.448 273 N N 0.804 119.507 118.700 0.005 0.000 2.758 273 N HA -0.241 4.499 4.740 -0.001 0.000 0.248 273 N C 0.347 175.926 175.510 0.114 0.000 1.076 273 N CA 0.294 53.387 53.050 0.072 0.000 0.696 273 N CB -0.924 37.645 38.487 0.138 0.000 0.979 273 N HN 0.634 nan 8.380 nan 0.000 0.550 274 A N 0.014 122.828 122.820 -0.009 0.000 1.986 274 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 274 A C 1.848 179.423 177.584 -0.015 0.000 1.171 274 A CA 1.963 53.956 52.037 -0.074 0.000 0.640 274 A CB -0.117 18.810 19.000 -0.121 0.000 0.811 274 A HN 0.432 nan 8.150 nan 0.000 0.451 275 D N -0.470 119.926 120.400 -0.007 0.000 2.117 275 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 275 D C 2.325 178.605 176.300 -0.033 0.000 0.987 275 D CA 2.170 56.157 54.000 -0.021 0.000 0.829 275 D CB -0.678 40.111 40.800 -0.017 0.000 0.961 275 D HN 0.654 nan 8.370 nan 0.000 0.460 276 T N -2.143 112.380 114.554 -0.051 0.000 2.962 276 T HA -0.154 4.196 4.350 -0.001 0.000 0.270 276 T C 1.902 176.462 174.700 -0.234 0.000 1.088 276 T CA 0.731 62.739 62.100 -0.153 0.000 1.127 276 T CB -0.565 68.164 68.868 -0.233 0.000 0.883 276 T HN 0.171 nan 8.240 nan 0.000 0.493 277 Y N 1.215 121.410 120.300 -0.176 0.000 2.475 277 Y HA 0.353 4.903 4.550 -0.000 0.000 0.289 277 Y C 2.581 178.441 175.900 -0.066 0.000 1.121 277 Y CA 0.125 58.095 58.100 -0.216 0.000 1.257 277 Y CB -0.036 38.031 38.460 -0.655 0.000 1.026 277 Y HN 0.149 nan 8.280 nan 0.000 0.555 278 K N 0.755 121.180 120.400 0.042 0.000 2.103 278 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 278 K C 1.757 178.390 176.600 0.053 0.000 1.048 278 K CA 1.869 58.181 56.287 0.041 0.000 0.930 278 K CB -0.168 32.325 32.500 -0.013 0.000 0.716 278 K HN 0.560 nan 8.250 nan 0.000 0.444 279 E N 0.524 120.737 120.200 0.021 0.000 2.472 279 E HA -0.151 4.198 4.350 -0.001 0.000 0.200 279 E C 0.999 177.614 176.600 0.025 0.000 1.046 279 E CA 0.745 57.150 56.400 0.009 0.000 0.871 279 E CB 0.111 29.798 29.700 -0.022 0.000 0.806 279 E HN 0.217 nan 8.360 nan 0.000 0.533 280 E N 0.805 121.056 120.200 0.085 0.000 2.385 280 E HA -0.010 4.340 4.350 -0.001 0.000 0.194 280 E C 2.125 178.771 176.600 0.077 0.000 1.013 280 E CA 0.292 56.745 56.400 0.088 0.000 0.866 280 E CB 0.296 30.122 29.700 0.211 0.000 0.832 280 E HN 0.202 nan 8.360 nan 0.000 0.500 281 V N 2.099 122.089 119.914 0.126 0.000 2.223 281 V HA -0.220 3.900 4.120 -0.001 0.000 0.244 281 V C 2.178 178.341 176.094 0.115 0.000 1.045 281 V CA 1.755 64.131 62.300 0.128 0.000 1.000 281 V CB -0.312 31.599 31.823 0.147 0.000 0.635 281 V HN 0.165 nan 8.190 nan 0.000 0.445 282 E N -0.079 120.169 120.200 0.080 0.000 2.268 282 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 282 E C 2.079 178.710 176.600 0.052 0.000 0.995 282 E CA 0.867 57.313 56.400 0.077 0.000 0.836 282 E CB -0.197 29.535 29.700 0.053 0.000 0.763 282 E HN 0.602 nan 8.360 nan 0.000 0.491 283 K N 1.107 121.493 120.400 -0.023 0.000 2.001 283 K HA -0.089 4.231 4.320 -0.001 0.000 0.208 283 K C 2.155 178.657 176.600 -0.165 0.000 1.048 283 K CA 1.253 57.441 56.287 -0.165 0.000 0.932 283 K CB -0.115 32.218 32.500 -0.277 0.000 0.715 283 K HN 0.038 nan 8.250 nan 0.000 0.437 284 A N 1.606 124.392 122.820 -0.058 0.000 1.927 284 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 284 A C 2.197 179.985 177.584 0.340 0.000 1.185 284 A CA 1.903 53.988 52.037 0.080 0.000 0.639 284 A CB -0.689 18.305 19.000 -0.011 0.000 0.820 284 A HN 0.420 nan 8.150 nan 0.000 0.451 285 R N -0.714 120.004 120.500 0.364 0.000 2.092 285 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 285 R C 1.981 178.554 176.300 0.455 0.000 1.119 285 R CA 1.506 57.839 56.100 0.387 0.000 0.970 285 R CB -0.298 30.095 30.300 0.154 0.000 0.864 285 R HN 0.374 nan 8.270 nan 0.000 0.440 286 V N 0.050 120.189 119.914 0.375 0.000 2.307 286 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 286 V C 1.962 178.426 176.094 0.616 0.000 1.045 286 V CA 1.504 64.095 62.300 0.486 0.000 1.024 286 V CB -0.638 31.363 31.823 0.295 0.000 0.651 286 V HN 0.295 nan 8.190 nan 0.000 0.449 287 Y N -0.140 120.323 120.300 0.272 0.000 2.207 287 Y HA -0.256 4.294 4.550 -0.001 0.000 0.287 287 Y C 2.486 178.515 175.900 0.215 0.000 1.156 287 Y CA 1.304 59.527 58.100 0.206 0.000 1.182 287 Y CB -1.267 37.278 38.460 0.142 0.000 0.979 287 Y HN 0.506 nan 8.280 nan 0.000 0.521 288 Y N -0.533 119.997 120.300 0.383 0.000 2.070 288 Y HA -0.324 4.226 4.550 -0.001 0.000 0.280 288 Y C 2.368 178.456 175.900 0.313 0.000 1.148 288 Y CA 1.724 60.015 58.100 0.318 0.000 1.125 288 Y CB -1.389 37.294 38.460 0.371 0.000 0.975 288 Y HN 0.014 nan 8.280 nan 0.000 0.492 289 F N 1.377 121.050 119.950 -0.461 0.000 2.134 289 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 289 F C 2.476 178.109 175.800 -0.278 0.000 1.097 289 F CA 1.784 59.423 58.000 -0.601 0.000 1.264 289 F CB -0.977 37.842 39.000 -0.303 0.000 1.001 289 F HN 0.200 nan 8.300 nan 0.000 0.479 290 G N -0.704 108.072 108.800 -0.040 0.000 2.529 290 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.219 290 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.219 290 G C 1.674 176.494 174.900 -0.134 0.000 1.177 290 G CA 1.691 46.789 45.100 -0.003 0.000 0.773 290 G HN 0.392 nan 8.290 nan 0.000 0.573 291 T N -0.534 113.953 114.554 -0.112 0.000 2.777 291 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 291 T C 2.012 176.675 174.700 -0.062 0.000 1.040 291 T CA 1.282 63.305 62.100 -0.128 0.000 1.141 291 T CB -0.282 68.484 68.868 -0.170 0.000 0.868 291 T HN 0.337 nan 8.240 nan 0.000 0.444 292 Y N 0.620 120.791 120.300 -0.214 0.000 2.242 292 Y HA -0.102 4.448 4.550 -0.001 0.000 0.291 292 Y C 2.183 177.859 175.900 -0.373 0.000 1.137 292 Y CA 0.554 58.555 58.100 -0.165 0.000 1.181 292 Y CB -0.509 37.705 38.460 -0.409 0.000 0.989 292 Y HN 0.302 nan 8.280 nan 0.000 0.527 293 Y N 0.174 119.962 120.300 -0.855 0.000 2.163 293 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 293 Y C 2.433 178.039 175.900 -0.489 0.000 1.136 293 Y CA 1.661 59.244 58.100 -0.862 0.000 1.147 293 Y CB -0.906 36.920 38.460 -1.057 0.000 0.987 293 Y HN 0.096 nan 8.280 nan 0.000 0.509 294 A N -0.638 121.977 122.820 -0.342 0.000 1.908 294 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 294 A C 2.523 179.934 177.584 -0.289 0.000 1.181 294 A CA 2.194 54.064 52.037 -0.278 0.000 0.627 294 A CB -1.544 17.388 19.000 -0.113 0.000 0.818 294 A HN 0.541 nan 8.150 nan 0.000 0.445 295 S N -0.823 114.726 115.700 -0.251 0.000 2.370 295 S HA -0.254 4.216 4.470 -0.001 0.000 0.226 295 S C 2.150 176.564 174.600 -0.309 0.000 1.033 295 S CA 1.818 59.909 58.200 -0.183 0.000 1.011 295 S CB -0.406 62.791 63.200 -0.004 0.000 0.852 295 S HN 0.687 nan 8.310 nan 0.000 0.457 296 Q N 0.185 119.655 119.800 -0.550 0.000 2.079 296 Q HA -0.009 4.330 4.340 -0.001 0.000 0.200 296 Q C 2.324 178.130 176.000 -0.324 0.000 0.974 296 Q CA 1.477 56.985 55.803 -0.492 0.000 0.840 296 Q CB -0.298 28.059 28.738 -0.635 0.000 0.898 296 Q HN 0.535 nan 8.270 nan 0.000 0.430 297 L N 0.249 121.220 121.223 -0.419 0.000 2.042 297 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 297 L C 2.318 179.115 176.870 -0.122 0.000 1.076 297 L CA 1.113 55.781 54.840 -0.286 0.000 0.749 297 L CB -0.471 41.367 42.059 -0.367 0.000 0.893 297 L HN 0.258 nan 8.230 nan 0.000 0.432 298 I N -0.069 120.449 120.570 -0.087 0.000 2.202 298 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 298 I C 2.755 178.944 176.117 0.120 0.000 1.091 298 I CA 1.268 62.598 61.300 0.051 0.000 1.368 298 I CB -0.451 37.617 38.000 0.114 0.000 1.058 298 I HN 0.174 nan 8.210 nan 0.000 0.410 299 A N 0.855 123.729 122.820 0.089 0.000 2.014 299 A HA 0.182 4.502 4.320 -0.001 0.000 0.218 299 A C 1.588 179.185 177.584 0.021 0.000 1.163 299 A CA 0.709 52.827 52.037 0.135 0.000 0.652 299 A CB -0.700 18.346 19.000 0.077 0.000 0.808 299 A HN 0.344 nan 8.150 nan 0.000 0.449 300 A N 1.261 124.088 122.820 0.012 0.000 2.545 300 A HA 0.451 4.771 4.320 -0.001 0.000 0.253 300 A C -2.246 175.275 177.584 -0.105 0.000 1.074 300 A CA -0.887 51.119 52.037 -0.051 0.000 0.760 300 A CB -0.434 18.619 19.000 0.087 0.000 1.005 300 A HN 0.290 nan 8.150 nan 0.000 0.506 301 P HA 0.146 nan 4.420 nan 0.000 0.271 301 P C 0.799 178.100 177.300 0.001 0.000 1.233 301 P CA -0.194 62.838 63.100 -0.114 0.000 0.789 301 P CB 0.587 32.186 31.700 -0.168 0.000 0.951 302 S N 0.570 116.259 115.700 -0.018 0.000 2.447 302 S HA -0.116 4.354 4.470 -0.001 0.000 0.233 302 S C 1.472 176.035 174.600 -0.060 0.000 1.006 302 S CA 1.019 59.210 58.200 -0.014 0.000 0.957 302 S CB -0.874 62.331 63.200 0.007 0.000 0.773 302 S HN 0.643 nan 8.310 nan 0.000 0.507 303 N N 0.588 119.252 118.700 -0.060 0.000 2.396 303 N HA -0.106 4.634 4.740 -0.001 0.000 0.180 303 N C 1.140 176.545 175.510 -0.175 0.000 1.028 303 N CA 1.052 54.042 53.050 -0.100 0.000 0.893 303 N CB -0.567 37.840 38.487 -0.133 0.000 0.967 303 N HN 0.464 nan 8.380 nan 0.000 0.440 304 Y N 0.466 120.729 120.300 -0.062 0.000 2.262 304 Y HA 0.182 4.732 4.550 -0.001 0.000 0.295 304 Y C 1.160 177.028 175.900 -0.053 0.000 1.121 304 Y CA 0.358 58.453 58.100 -0.009 0.000 1.144 304 Y CB -0.062 38.450 38.460 0.086 0.000 1.043 304 Y HN 0.115 nan 8.280 nan 0.000 0.528 305 C N 3.097 122.446 119.300 0.082 0.000 2.176 305 C HA 0.484 4.943 4.460 -0.001 0.000 0.329 305 C C -0.291 174.635 174.990 -0.106 0.000 1.113 305 C CA -0.865 58.151 59.018 -0.003 0.000 1.562 305 C CB -2.566 25.184 27.740 0.017 0.000 2.040 305 C HN 0.562 nan 8.230 nan 0.000 0.460 306 N N 4.177 122.743 118.700 -0.224 0.000 2.577 306 N HA 0.653 5.393 4.740 -0.001 0.000 0.285 306 N C -2.512 172.839 175.510 -0.265 0.000 1.309 306 N CA -1.710 51.085 53.050 -0.424 0.000 0.798 306 N CB 0.753 38.552 38.487 -1.147 0.000 1.463 306 N HN 0.041 nan 8.380 nan 0.000 0.518 307 P HA -0.142 nan 4.420 nan 0.000 0.216 307 P C 1.026 178.316 177.300 -0.016 0.000 1.150 307 P CA 0.979 64.058 63.100 -0.036 0.000 0.843 307 P CB 0.201 31.936 31.700 0.059 0.000 0.787 308 V N 0.012 119.905 119.914 -0.035 0.000 2.302 308 V HA -0.185 3.935 4.120 -0.001 0.000 0.243 308 V C 2.557 178.650 176.094 -0.002 0.000 1.036 308 V CA 2.301 64.613 62.300 0.020 0.000 1.020 308 V CB -1.728 30.137 31.823 0.070 0.000 0.657 308 V HN 0.242 nan 8.190 nan 0.000 0.453 309 S N 0.070 115.742 115.700 -0.047 0.000 2.399 309 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 309 S C 2.052 176.647 174.600 -0.009 0.000 1.022 309 S CA 1.506 59.694 58.200 -0.020 0.000 0.983 309 S CB -0.591 62.591 63.200 -0.029 0.000 0.803 309 S HN 0.483 nan 8.310 nan 0.000 0.480 310 L N 1.843 123.048 121.223 -0.029 0.000 2.056 310 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 310 L C 2.836 179.711 176.870 0.009 0.000 1.078 310 L CA 1.722 56.552 54.840 -0.016 0.000 0.749 310 L CB -0.561 41.480 42.059 -0.030 0.000 0.901 310 L HN 0.623 nan 8.230 nan 0.000 0.433 311 S N -1.134 114.577 115.700 0.018 0.000 2.436 311 S HA -0.094 4.376 4.470 -0.001 0.000 0.228 311 S C 1.625 176.244 174.600 0.033 0.000 1.014 311 S CA 0.678 58.901 58.200 0.037 0.000 0.950 311 S CB -0.463 62.774 63.200 0.062 0.000 0.784 311 S HN 0.426 nan 8.310 nan 0.000 0.504 312 N N 2.949 121.666 118.700 0.029 0.000 2.084 312 N HA 0.043 4.783 4.740 -0.001 0.000 0.190 312 N C 2.014 177.537 175.510 0.022 0.000 1.030 312 N CA 1.605 54.668 53.050 0.021 0.000 0.849 312 N CB -1.044 37.462 38.487 0.030 0.000 1.012 312 N HN 0.574 nan 8.380 nan 0.000 0.423 313 A N 0.986 123.834 122.820 0.047 0.000 1.917 313 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 313 A C 2.362 180.008 177.584 0.105 0.000 1.182 313 A CA 2.221 54.313 52.037 0.092 0.000 0.633 313 A CB -0.947 18.102 19.000 0.082 0.000 0.819 313 A HN 0.343 nan 8.150 nan 0.000 0.448 314 A N -0.755 122.105 122.820 0.067 0.000 1.902 314 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 314 A C 2.241 179.796 177.584 -0.048 0.000 1.181 314 A CA 1.751 53.818 52.037 0.051 0.000 0.623 314 A CB -0.944 18.088 19.000 0.053 0.000 0.818 314 A HN 0.405 nan 8.150 nan 0.000 0.443 315 V N 0.074 119.913 119.914 -0.125 0.000 2.343 315 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 315 V C 2.554 178.451 176.094 -0.327 0.000 1.051 315 V CA 2.419 64.481 62.300 -0.397 0.000 1.036 315 V CB -0.675 30.925 31.823 -0.371 0.000 0.654 315 V HN 0.803 nan 8.190 nan 0.000 0.451 316 E N -0.252 119.871 120.200 -0.128 0.000 2.077 316 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 316 E C 2.194 178.762 176.600 -0.053 0.000 0.989 316 E CA 1.457 57.818 56.400 -0.065 0.000 0.800 316 E CB -0.149 29.574 29.700 0.038 0.000 0.746 316 E HN 0.431 nan 8.360 nan 0.000 0.452 317 L N 1.025 122.253 121.223 0.009 0.000 1.989 317 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 317 L C 2.340 179.177 176.870 -0.055 0.000 1.071 317 L CA 2.390 57.226 54.840 -0.006 0.000 0.749 317 L CB -0.840 41.221 42.059 0.003 0.000 0.890 317 L HN 0.210 nan 8.230 nan 0.000 0.431 318 A N -1.344 121.427 122.820 -0.082 0.000 1.908 318 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 318 A C 2.179 179.761 177.584 -0.005 0.000 1.181 318 A CA 1.961 53.977 52.037 -0.034 0.000 0.627 318 A CB -0.609 18.380 19.000 -0.018 0.000 0.818 318 A HN 0.678 nan 8.150 nan 0.000 0.445 319 Q N -0.373 119.379 119.800 -0.080 0.000 2.050 319 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 319 Q C 2.096 178.080 176.000 -0.027 0.000 0.980 319 Q CA 1.774 57.567 55.803 -0.016 0.000 0.840 319 Q CB -0.220 28.486 28.738 -0.053 0.000 0.898 319 Q HN 0.645 nan 8.270 nan 0.000 0.424 320 K N 0.385 120.739 120.400 -0.076 0.000 2.152 320 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 320 K C 1.713 178.278 176.600 -0.059 0.000 1.048 320 K CA 0.969 57.195 56.287 -0.102 0.000 0.933 320 K CB -0.024 32.364 32.500 -0.187 0.000 0.721 320 K HN 0.195 nan 8.250 nan 0.000 0.447 321 L N 0.712 121.916 121.223 -0.032 0.000 2.592 321 L HA 0.081 4.421 4.340 -0.001 0.000 0.227 321 L C -0.346 176.539 176.870 0.026 0.000 1.127 321 L CA -0.223 54.608 54.840 -0.015 0.000 0.884 321 L CB -0.224 41.818 42.059 -0.028 0.000 1.065 321 L HN 0.193 nan 8.230 nan 0.000 0.457 322 N N 0.968 119.691 118.700 0.038 0.000 2.738 322 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 322 N C -0.491 175.075 175.510 0.093 0.000 1.047 322 N CA 0.794 53.883 53.050 0.064 0.000 0.707 322 N CB -1.509 37.002 38.487 0.040 0.000 0.937 322 N HN 0.300 nan 8.380 nan 0.000 0.545 323 L N 0.178 121.477 121.223 0.126 0.000 2.379 323 L HA 0.219 4.559 4.340 -0.001 0.000 0.269 323 L C 1.053 178.041 176.870 0.196 0.000 1.084 323 L CA -0.619 54.317 54.840 0.161 0.000 0.802 323 L CB 0.965 43.120 42.059 0.159 0.000 1.175 323 L HN -0.037 nan 8.230 nan 0.000 0.448 324 E N 0.654 120.937 120.200 0.138 0.000 2.398 324 E HA 0.212 4.562 4.350 -0.001 0.000 0.263 324 E C -1.098 175.619 176.600 0.194 0.000 1.046 324 E CA -0.007 56.440 56.400 0.077 0.000 0.908 324 E CB 1.035 30.738 29.700 0.005 0.000 0.963 324 E HN 0.454 nan 8.360 nan 0.000 0.431 325 Y N -1.670 118.656 120.300 0.043 0.000 2.552 325 Y HA 0.715 5.265 4.550 -0.001 0.000 0.337 325 Y C -0.793 175.137 175.900 0.050 0.000 1.094 325 Y CA -1.416 56.724 58.100 0.066 0.000 1.028 325 Y CB 1.683 40.191 38.460 0.080 0.000 1.321 325 Y HN 0.484 nan 8.280 nan 0.000 0.456 326 K N 3.654 124.200 120.400 0.244 0.000 2.513 326 K HA 0.624 4.944 4.320 -0.001 0.000 0.251 326 K C -2.129 174.656 176.600 0.308 0.000 0.939 326 K CA -0.668 55.733 56.287 0.192 0.000 0.793 326 K CB 1.497 34.052 32.500 0.092 0.000 1.241 326 K HN 0.750 nan 8.250 nan 0.000 0.431 327 I N 5.749 126.488 120.570 0.282 0.000 2.339 327 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 327 I C -0.262 175.989 176.117 0.222 0.000 0.994 327 I CA -0.748 60.705 61.300 0.255 0.000 1.191 327 I CB 1.114 39.239 38.000 0.208 0.000 1.343 327 I HN 0.604 nan 8.210 nan 0.000 0.458 328 L N 5.767 127.143 121.223 0.255 0.000 2.276 328 L HA 0.592 4.931 4.340 -0.001 0.000 0.286 328 L C 0.905 177.882 176.870 0.178 0.000 1.061 328 L CA -0.333 54.620 54.840 0.188 0.000 0.807 328 L CB 1.264 43.400 42.059 0.128 0.000 1.177 328 L HN 0.682 nan 8.230 nan 0.000 0.429 329 G N 1.535 110.408 108.800 0.122 0.000 2.557 329 G HA2 0.434 4.394 3.960 -0.001 0.000 0.302 329 G HA3 0.434 4.394 3.960 -0.001 0.000 0.302 329 G C 0.983 175.919 174.900 0.060 0.000 1.311 329 G CA -0.560 44.596 45.100 0.094 0.000 1.030 329 G HN 0.383 nan 8.290 nan 0.000 0.509 330 V N 0.106 120.038 119.914 0.030 0.000 2.332 330 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 330 V C 2.697 178.792 176.094 0.001 0.000 1.055 330 V CA 2.277 64.573 62.300 -0.006 0.000 1.038 330 V CB -0.752 31.062 31.823 -0.016 0.000 0.651 330 V HN 0.751 nan 8.190 nan 0.000 0.450 331 K N 0.346 120.754 120.400 0.014 0.000 2.057 331 K HA -0.223 4.097 4.320 -0.001 0.000 0.207 331 K C 2.173 178.785 176.600 0.020 0.000 1.049 331 K CA 1.927 58.223 56.287 0.015 0.000 0.931 331 K CB -0.104 32.407 32.500 0.019 0.000 0.714 331 K HN 0.633 nan 8.250 nan 0.000 0.440 332 E N 0.507 120.726 120.200 0.031 0.000 2.152 332 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 332 E C 1.986 178.602 176.600 0.027 0.000 0.983 332 E CA 0.887 57.307 56.400 0.035 0.000 0.818 332 E CB 0.014 29.745 29.700 0.050 0.000 0.758 332 E HN 0.271 nan 8.360 nan 0.000 0.467 333 L N 0.828 122.066 121.223 0.024 0.000 2.141 333 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 333 L C 2.190 179.067 176.870 0.011 0.000 1.094 333 L CA 1.040 55.892 54.840 0.020 0.000 0.763 333 L CB -0.213 41.858 42.059 0.019 0.000 0.908 333 L HN 0.121 nan 8.230 nan 0.000 0.437 334 E N 0.083 120.285 120.200 0.002 0.000 2.072 334 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 334 E C 2.046 178.652 176.600 0.011 0.000 0.985 334 E CA 1.011 57.412 56.400 0.002 0.000 0.801 334 E CB 0.060 29.759 29.700 -0.002 0.000 0.750 334 E HN 0.502 nan 8.360 nan 0.000 0.452 335 E N 0.465 120.674 120.200 0.014 0.000 2.106 335 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 335 E C 1.845 178.456 176.600 0.019 0.000 0.984 335 E CA 0.635 57.044 56.400 0.016 0.000 0.806 335 E CB 0.039 29.750 29.700 0.018 0.000 0.750 335 E HN 0.243 nan 8.360 nan 0.000 0.458 336 L N 0.547 121.784 121.223 0.023 0.000 2.599 336 L HA 0.005 4.344 4.340 -0.001 0.000 0.230 336 L C 0.083 176.973 176.870 0.032 0.000 1.141 336 L CA 0.125 54.982 54.840 0.028 0.000 0.877 336 L CB 0.079 42.159 42.059 0.036 0.000 1.009 336 L HN -0.006 nan 8.230 nan 0.000 0.447 337 K N -0.436 119.982 120.400 0.029 0.000 3.117 337 K HA -0.195 4.124 4.320 -0.001 0.000 0.269 337 K C 0.019 176.648 176.600 0.049 0.000 1.098 337 K CA 0.975 57.283 56.287 0.034 0.000 0.785 337 K CB -2.162 30.359 32.500 0.034 0.000 1.242 337 K HN 0.389 nan 8.250 nan 0.000 0.491 338 M N 0.447 120.081 119.600 0.057 0.000 3.586 338 M HA 0.059 4.539 4.480 -0.001 0.000 0.225 338 M C 1.731 178.077 176.300 0.077 0.000 1.428 338 M CA 0.438 55.795 55.300 0.095 0.000 1.613 338 M CB 0.183 32.879 32.600 0.160 0.000 1.063 338 M HN 0.310 nan 8.290 nan 0.000 0.593 339 G N 0.415 109.250 108.800 0.058 0.000 2.422 339 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.218 339 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.218 339 G C 1.492 176.413 174.900 0.035 0.000 1.140 339 G CA 0.998 46.119 45.100 0.036 0.000 0.775 339 G HN 0.652 nan 8.290 nan 0.000 0.545 340 A N 0.262 123.118 122.820 0.060 0.000 1.855 340 A HA 0.006 4.326 4.320 -0.001 0.000 0.215 340 A C 2.220 179.833 177.584 0.049 0.000 1.191 340 A CA 1.681 53.746 52.037 0.048 0.000 0.613 340 A CB -0.816 18.204 19.000 0.034 0.000 0.829 340 A HN 0.406 nan 8.150 nan 0.000 0.442 341 Y N 0.773 121.040 120.300 -0.056 0.000 2.128 341 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 341 Y C 1.913 177.771 175.900 -0.070 0.000 1.154 341 Y CA 1.726 59.795 58.100 -0.050 0.000 1.149 341 Y CB -0.737 37.730 38.460 0.012 0.000 0.976 341 Y HN 0.202 nan 8.280 nan 0.000 0.505 342 L N -0.682 120.414 121.223 -0.212 0.000 2.131 342 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 342 L C 2.491 179.223 176.870 -0.231 0.000 1.092 342 L CA 1.467 56.112 54.840 -0.324 0.000 0.759 342 L CB -0.635 41.305 42.059 -0.198 0.000 0.903 342 L HN 0.148 nan 8.230 nan 0.000 0.435 343 S N -0.646 114.937 115.700 -0.195 0.000 2.368 343 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 343 S C 2.034 176.300 174.600 -0.557 0.000 1.030 343 S CA 1.127 59.171 58.200 -0.260 0.000 0.999 343 S CB -0.215 62.874 63.200 -0.184 0.000 0.844 343 S HN 0.175 nan 8.310 nan 0.000 0.459 344 V N 1.437 120.975 119.914 -0.626 0.000 2.392 344 V HA -0.140 3.980 4.120 -0.001 0.000 0.249 344 V C 2.387 178.311 176.094 -0.284 0.000 1.059 344 V CA 1.952 63.851 62.300 -0.668 0.000 1.051 344 V CB -1.142 30.511 31.823 -0.283 0.000 0.658 344 V HN 0.608 nan 8.190 nan 0.000 0.455 345 G N -1.304 107.374 108.800 -0.203 0.000 2.985 345 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.209 345 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.209 345 G C 1.472 176.329 174.900 -0.071 0.000 1.165 345 G CA -0.036 45.002 45.100 -0.102 0.000 0.776 345 G HN 0.427 nan 8.290 nan 0.000 0.541 346 K N 0.295 120.644 120.400 -0.086 0.000 2.074 346 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 346 K C 2.448 179.060 176.600 0.021 0.000 1.048 346 K CA 1.213 57.484 56.287 -0.027 0.000 0.926 346 K CB -0.194 32.306 32.500 0.001 0.000 0.713 346 K HN 0.252 nan 8.250 nan 0.000 0.444 347 G N 0.381 109.217 108.800 0.059 0.000 2.848 347 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.208 347 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.208 347 G C 0.223 175.146 174.900 0.037 0.000 1.152 347 G CA -0.109 45.033 45.100 0.070 0.000 0.789 347 G HN 0.174 nan 8.290 nan 0.000 0.531 348 S N -0.119 115.599 115.700 0.029 0.000 2.617 348 S HA 0.378 4.848 4.470 -0.001 0.000 0.283 348 S C 1.673 176.238 174.600 -0.058 0.000 1.189 348 S CA -0.586 57.629 58.200 0.026 0.000 1.036 348 S CB 0.937 64.205 63.200 0.113 0.000 1.014 348 S HN 0.286 nan 8.310 nan 0.000 0.522 349 M N 2.542 122.023 119.600 -0.198 0.000 2.557 349 M HA 0.190 4.670 4.480 -0.001 0.000 0.259 349 M C -0.923 175.138 176.300 -0.399 0.000 1.086 349 M CA 0.693 55.788 55.300 -0.342 0.000 1.096 349 M CB -0.429 31.880 32.600 -0.486 0.000 1.424 349 M HN 0.539 nan 8.290 nan 0.000 0.488 350 Y N 1.874 122.176 120.300 0.003 0.000 2.328 350 Y HA 0.532 5.082 4.550 -0.001 0.000 0.337 350 Y C -2.258 173.643 175.900 0.002 0.000 1.008 350 Y CA -2.792 55.312 58.100 0.007 0.000 1.129 350 Y CB 0.443 38.913 38.460 0.017 0.000 1.185 350 Y HN 0.004 nan 8.280 nan 0.000 0.476 351 P HA -0.003 nan 4.420 nan 0.000 0.268 351 P C -0.716 176.629 177.300 0.075 0.000 1.205 351 P CA -0.170 62.972 63.100 0.070 0.000 0.771 351 P CB 0.561 32.298 31.700 0.062 0.000 0.858 352 N N 2.510 121.210 118.700 0.001 0.000 2.407 352 N HA 0.058 4.798 4.740 -0.001 0.000 0.250 352 N C -0.067 175.504 175.510 0.101 0.000 1.236 352 N CA 0.694 53.738 53.050 -0.010 0.000 0.879 352 N CB 0.065 38.364 38.487 -0.313 0.000 1.088 352 N HN 0.184 nan 8.380 nan 0.000 0.450 353 K N 1.956 122.480 120.400 0.206 0.000 2.541 353 K HA 0.281 4.600 4.320 -0.001 0.000 0.250 353 K C -1.295 175.483 176.600 0.296 0.000 0.950 353 K CA -0.516 55.902 56.287 0.219 0.000 0.805 353 K CB 1.494 34.079 32.500 0.142 0.000 1.166 353 K HN 0.420 nan 8.250 nan 0.000 0.430 354 F N 4.043 124.092 119.950 0.165 0.000 2.404 354 F HA 0.453 4.979 4.527 -0.001 0.000 0.354 354 F C -0.068 175.765 175.800 0.054 0.000 1.122 354 F CA -0.906 57.135 58.000 0.069 0.000 1.080 354 F CB 0.568 39.570 39.000 0.002 0.000 1.131 354 F HN 0.400 nan 8.300 nan 0.000 0.471 355 I N 6.276 126.751 120.570 -0.158 0.000 2.342 355 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 355 I C -0.531 175.675 176.117 0.148 0.000 1.010 355 I CA -0.183 61.142 61.300 0.040 0.000 1.308 355 I CB 0.821 38.817 38.000 -0.007 0.000 1.400 355 I HN 0.607 nan 8.210 nan 0.000 0.488 356 H N 7.248 126.473 119.070 0.258 0.000 3.092 356 H HA 0.509 5.065 4.556 -0.001 0.000 0.308 356 H C -1.449 174.101 175.328 0.370 0.000 1.047 356 H CA -0.767 55.500 56.048 0.365 0.000 1.466 356 H CB 0.823 30.876 29.762 0.485 0.000 1.597 356 H HN 0.473 nan 8.280 nan 0.000 0.512 357 L N 3.993 125.588 121.223 0.621 0.000 2.344 357 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 357 L C -0.188 177.075 176.870 0.653 0.000 1.035 357 L CA -0.773 54.371 54.840 0.507 0.000 0.807 357 L CB 2.042 44.308 42.059 0.345 0.000 1.237 357 L HN 0.556 nan 8.230 nan 0.000 0.442 358 T N 0.294 115.113 114.554 0.442 0.000 2.928 358 T HA 0.301 4.651 4.350 -0.001 0.000 0.296 358 T C -1.291 173.599 174.700 0.317 0.000 1.000 358 T CA -0.464 61.832 62.100 0.327 0.000 0.989 358 T CB 1.196 70.128 68.868 0.107 0.000 1.005 358 T HN 0.342 nan 8.240 nan 0.000 0.442 359 Y N 3.053 123.524 120.300 0.284 0.000 2.326 359 Y HA 0.624 5.173 4.550 -0.001 0.000 0.337 359 Y C -0.086 175.845 175.900 0.050 0.000 1.023 359 Y CA -0.648 57.565 58.100 0.188 0.000 1.143 359 Y CB 0.797 39.441 38.460 0.307 0.000 1.183 359 Y HN 0.476 nan 8.280 nan 0.000 0.485 360 K N 4.386 124.367 120.400 -0.698 0.000 2.426 360 K HA 0.445 4.765 4.320 -0.001 0.000 0.254 360 K C -0.811 175.350 176.600 -0.732 0.000 0.936 360 K CA -0.591 55.377 56.287 -0.533 0.000 0.801 360 K CB 1.260 33.605 32.500 -0.258 0.000 1.139 360 K HN 0.765 nan 8.250 nan 0.000 0.424 361 S N 2.321 117.749 115.700 -0.454 0.000 2.573 361 S HA 0.052 4.521 4.470 -0.001 0.000 0.277 361 S C 1.471 175.977 174.600 -0.155 0.000 1.346 361 S CA 0.157 58.223 58.200 -0.222 0.000 1.034 361 S CB 1.342 64.547 63.200 0.008 0.000 0.879 361 S HN 0.752 nan 8.310 nan 0.000 0.528 362 K N 2.003 122.351 120.400 -0.087 0.000 2.211 362 K HA 0.118 4.438 4.320 -0.001 0.000 0.203 362 K C 1.230 177.808 176.600 -0.036 0.000 1.050 362 K CA 1.223 57.474 56.287 -0.058 0.000 0.945 362 K CB -1.042 31.439 32.500 -0.032 0.000 0.732 362 K HN 0.769 nan 8.250 nan 0.000 0.451 363 G N 0.174 108.961 108.800 -0.021 0.000 2.504 363 G HA2 0.246 4.205 3.960 -0.001 0.000 0.257 363 G HA3 0.246 4.205 3.960 -0.001 0.000 0.257 363 G C -0.560 174.330 174.900 -0.017 0.000 1.451 363 G CA 0.204 45.297 45.100 -0.013 0.000 1.059 363 G HN 0.360 nan 8.290 nan 0.000 0.550 364 D N -1.485 118.909 120.400 -0.010 0.000 2.423 364 D HA 0.297 4.936 4.640 -0.001 0.000 0.238 364 D C 0.160 176.455 176.300 -0.008 0.000 1.142 364 D CA -0.163 53.831 54.000 -0.010 0.000 0.884 364 D CB 1.778 42.574 40.800 -0.007 0.000 1.199 364 D HN 0.246 nan 8.370 nan 0.000 0.438 365 V N 2.704 122.612 119.914 -0.010 0.000 2.348 365 V HA 0.191 4.311 4.120 -0.001 0.000 0.270 365 V C 1.110 177.203 176.094 -0.003 0.000 1.037 365 V CA -0.020 62.277 62.300 -0.005 0.000 0.872 365 V CB 1.144 32.962 31.823 -0.007 0.000 1.002 365 V HN 0.568 nan 8.190 nan 0.000 0.464 366 K N 3.196 123.596 120.400 0.000 0.000 2.335 366 K HA 0.274 4.593 4.320 -0.001 0.000 0.195 366 K C 0.667 177.259 176.600 -0.014 0.000 1.058 366 K CA 0.477 56.760 56.287 -0.007 0.000 0.988 366 K CB 0.394 32.891 32.500 -0.005 0.000 0.880 366 K HN 0.583 nan 8.250 nan 0.000 0.513 367 K N 1.953 122.350 120.400 -0.004 0.000 2.427 367 K HA 0.436 4.756 4.320 -0.001 0.000 0.252 367 K C -1.318 175.292 176.600 0.018 0.000 0.931 367 K CA -0.850 55.431 56.287 -0.012 0.000 0.793 367 K CB 1.399 33.903 32.500 0.007 0.000 1.211 367 K HN -0.059 nan 8.250 nan 0.000 0.426 368 K N 1.401 121.811 120.400 0.018 0.000 2.292 368 K HA 0.703 5.023 4.320 -0.001 0.000 0.257 368 K C -0.939 175.730 176.600 0.115 0.000 0.940 368 K CA -0.640 55.691 56.287 0.075 0.000 0.811 368 K CB 1.680 34.236 32.500 0.093 0.000 1.120 368 K HN 0.593 nan 8.250 nan 0.000 0.428 369 I N 1.865 122.530 120.570 0.159 0.000 2.533 369 I HA 0.409 4.579 4.170 -0.001 0.000 0.290 369 I C -0.745 175.482 176.117 0.184 0.000 1.056 369 I CA -0.956 60.471 61.300 0.212 0.000 1.057 369 I CB 2.157 40.292 38.000 0.225 0.000 1.240 369 I HN 0.621 nan 8.210 nan 0.000 0.423 370 A N 7.521 130.457 122.820 0.192 0.000 2.288 370 A HA 0.801 5.121 4.320 -0.001 0.000 0.320 370 A C -0.811 176.844 177.584 0.118 0.000 1.217 370 A CA -0.456 51.671 52.037 0.149 0.000 0.840 370 A CB 0.612 19.695 19.000 0.139 0.000 1.179 370 A HN 0.683 nan 8.150 nan 0.000 0.504 371 L N 3.451 124.701 121.223 0.045 0.000 2.280 371 L HA 0.496 4.836 4.340 -0.001 0.000 0.287 371 L C -0.839 176.086 176.870 0.092 0.000 1.023 371 L CA -0.739 54.138 54.840 0.062 0.000 0.819 371 L CB 1.466 43.548 42.059 0.037 0.000 1.212 371 L HN 0.398 nan 8.230 nan 0.000 0.420 372 V N 2.288 122.261 119.914 0.098 0.000 2.409 372 V HA 0.664 4.783 4.120 -0.001 0.000 0.291 372 V C 0.456 176.581 176.094 0.052 0.000 1.020 372 V CA -0.470 61.872 62.300 0.070 0.000 0.848 372 V CB 1.665 33.550 31.823 0.104 0.000 0.990 372 V HN 0.850 nan 8.190 nan 0.000 0.430 373 G N 3.067 111.868 108.800 0.002 0.000 2.461 373 G HA2 0.502 4.461 3.960 -0.001 0.000 0.323 373 G HA3 0.502 4.461 3.960 -0.001 0.000 0.323 373 G C -0.710 174.158 174.900 -0.054 0.000 1.229 373 G CA -0.721 44.378 45.100 -0.001 0.000 0.941 373 G HN 0.652 nan 8.290 nan 0.000 0.477 374 K N 1.175 121.554 120.400 -0.036 0.000 2.416 374 K HA 0.377 4.697 4.320 -0.001 0.000 0.283 374 K C 0.406 176.957 176.600 -0.082 0.000 1.037 374 K CA -0.074 56.175 56.287 -0.062 0.000 0.995 374 K CB 0.538 33.013 32.500 -0.041 0.000 0.938 374 K HN 0.483 nan 8.250 nan 0.000 0.475 375 G N 6.346 115.091 108.800 -0.092 0.000 4.713 375 G HA2 0.261 4.220 3.960 -0.001 0.000 0.318 375 G HA3 0.261 4.220 3.960 -0.001 0.000 0.318 375 G C -0.530 174.348 174.900 -0.038 0.000 1.435 375 G CA -0.491 44.564 45.100 -0.075 0.000 0.965 375 G HN 0.487 nan 8.290 nan 0.000 0.542 376 I N 2.762 123.311 120.570 -0.035 0.000 2.301 376 I HA 0.148 4.318 4.170 -0.001 0.000 0.292 376 I C 1.725 177.847 176.117 0.008 0.000 1.046 376 I CA -0.237 61.060 61.300 -0.005 0.000 1.282 376 I CB 0.541 38.527 38.000 -0.022 0.000 1.409 376 I HN 0.335 nan 8.210 nan 0.000 0.484 377 T N 2.700 117.279 114.554 0.042 0.000 3.023 377 T HA 0.031 4.381 4.350 -0.001 0.000 0.266 377 T C 0.213 175.013 174.700 0.167 0.000 1.093 377 T CA 0.541 62.678 62.100 0.061 0.000 1.129 377 T CB 0.022 68.899 68.868 0.014 0.000 0.899 377 T HN 0.319 nan 8.240 nan 0.000 0.491 378 F N 1.171 121.132 119.950 0.018 0.000 2.604 378 F HA 0.505 5.032 4.527 -0.001 0.000 0.316 378 F C -2.220 173.605 175.800 0.041 0.000 1.136 378 F CA -1.752 56.265 58.000 0.028 0.000 0.989 378 F CB 2.014 41.028 39.000 0.025 0.000 1.258 378 F HN -0.135 nan 8.300 nan 0.000 0.451 379 D N 2.834 122.777 120.400 -0.762 0.000 2.472 379 D HA 0.212 4.852 4.640 -0.001 0.000 0.234 379 D C 0.686 176.510 176.300 -0.793 0.000 1.088 379 D CA 0.149 53.830 54.000 -0.533 0.000 0.882 379 D CB 1.404 42.048 40.800 -0.259 0.000 1.037 379 D HN 0.483 nan 8.370 nan 0.000 0.520 380 S N 2.233 117.653 115.700 -0.467 0.000 2.489 380 S HA 0.170 4.640 4.470 -0.001 0.000 0.228 380 S C 1.699 176.245 174.600 -0.091 0.000 0.995 380 S CA 0.707 58.816 58.200 -0.152 0.000 0.934 380 S CB 0.046 63.346 63.200 0.168 0.000 0.771 380 S HN 0.757 nan 8.310 nan 0.000 0.522 381 G N 0.426 109.177 108.800 -0.082 0.000 2.232 381 G HA2 0.147 4.107 3.960 -0.001 0.000 0.226 381 G HA3 0.147 4.107 3.960 -0.001 0.000 0.226 381 G C 1.233 176.140 174.900 0.011 0.000 0.996 381 G CA 0.314 45.396 45.100 -0.030 0.000 0.626 381 G HN 1.769 nan 8.290 nan 0.000 0.509 382 G N -0.515 108.294 108.800 0.014 0.000 2.552 382 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.265 382 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.265 382 G C 0.587 175.442 174.900 -0.075 0.000 1.234 382 G CA 0.751 45.854 45.100 0.006 0.000 0.944 382 G HN 1.063 nan 8.290 nan 0.000 0.568 383 Y N 1.260 121.541 120.300 -0.031 0.000 2.333 383 Y HA -0.029 4.520 4.550 -0.001 0.000 0.290 383 Y C 2.349 178.218 175.900 -0.051 0.000 1.144 383 Y CA 1.868 59.941 58.100 -0.046 0.000 1.228 383 Y CB -0.207 38.209 38.460 -0.074 0.000 0.985 383 Y HN 0.402 nan 8.280 nan 0.000 0.542 384 N N 1.102 119.838 118.700 0.061 0.000 3.254 384 N HA 0.119 4.859 4.740 -0.001 0.000 0.308 384 N C -0.821 174.688 175.510 -0.001 0.000 1.281 384 N CA -0.215 52.843 53.050 0.014 0.000 1.212 384 N CB -0.190 38.288 38.487 -0.016 0.000 1.478 384 N HN 0.075 nan 8.380 nan 0.000 0.548 385 L N 0.894 122.114 121.223 -0.005 0.000 2.485 385 L HA 0.011 4.350 4.340 -0.001 0.000 0.275 385 L C 0.161 177.024 176.870 -0.012 0.000 1.207 385 L CA 0.105 54.934 54.840 -0.018 0.000 0.855 385 L CB 0.426 42.470 42.059 -0.025 0.000 1.114 385 L HN 0.267 nan 8.230 nan 0.000 0.485 386 K N 5.357 125.747 120.400 -0.016 0.000 2.021 386 K HA 0.183 4.503 4.320 -0.001 0.000 0.238 386 K C 0.521 177.119 176.600 -0.005 0.000 1.149 386 K CA 0.601 56.879 56.287 -0.015 0.000 1.105 386 K CB -0.108 32.373 32.500 -0.032 0.000 1.246 386 K HN 0.735 nan 8.250 nan 0.000 0.307 387 A N 1.487 124.305 122.820 -0.004 0.000 2.358 387 A HA 0.297 4.617 4.320 -0.001 0.000 0.223 387 A C 0.814 178.396 177.584 -0.003 0.000 1.218 387 A CA -0.111 51.925 52.037 -0.002 0.000 0.942 387 A CB 0.502 19.501 19.000 -0.001 0.000 1.005 387 A HN 0.562 nan 8.150 nan 0.000 0.514 388 A N 1.713 124.530 122.820 -0.005 0.000 2.351 388 A HA 0.573 4.893 4.320 -0.001 0.000 0.257 388 A C -2.334 175.247 177.584 -0.005 0.000 1.087 388 A CA -1.336 50.698 52.037 -0.005 0.000 0.798 388 A CB -0.345 18.651 19.000 -0.007 0.000 1.033 388 A HN 0.236 nan 8.150 nan 0.000 0.488 389 P HA 0.181 nan 4.420 nan 0.000 0.265 389 P C 0.852 178.150 177.300 -0.002 0.000 1.193 389 P CA 1.505 64.602 63.100 -0.005 0.000 0.765 389 P CB 0.693 32.391 31.700 -0.004 0.000 0.823 390 G N 2.625 111.422 108.800 -0.007 0.000 2.176 390 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.253 390 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.253 390 G C 1.013 175.912 174.900 -0.002 0.000 0.979 390 G CA 0.492 45.590 45.100 -0.004 0.000 0.641 390 G HN 0.653 nan 8.290 nan 0.000 0.530 391 S N -0.172 115.525 115.700 -0.005 0.000 2.527 391 S HA 0.329 4.798 4.470 -0.001 0.000 0.222 391 S C 1.484 176.069 174.600 -0.024 0.000 0.985 391 S CA 1.067 59.264 58.200 -0.006 0.000 0.921 391 S CB -0.355 62.841 63.200 -0.007 0.000 0.772 391 S HN 1.243 nan 8.310 nan 0.000 0.529 392 M N 0.312 119.890 119.600 -0.035 0.000 2.297 392 M HA -0.162 4.317 4.480 -0.001 0.000 0.200 392 M C 0.655 176.905 176.300 -0.083 0.000 0.414 392 M CA 0.259 55.520 55.300 -0.065 0.000 0.449 392 M CB -1.816 30.735 32.600 -0.083 0.000 1.436 392 M HN 0.501 nan 8.290 nan 0.000 0.912 393 I N 1.525 122.070 120.570 -0.041 0.000 2.423 393 I HA -0.260 3.910 4.170 -0.001 0.000 0.254 393 I C 2.023 178.165 176.117 0.041 0.000 1.151 393 I CA 2.343 63.636 61.300 -0.012 0.000 1.421 393 I CB -0.026 38.002 38.000 0.046 0.000 1.079 393 I HN 0.563 nan 8.210 nan 0.000 0.431 394 D N 0.514 120.908 120.400 -0.010 0.000 2.371 394 D HA -0.186 4.454 4.640 -0.001 0.000 0.221 394 D C 1.905 178.125 176.300 -0.134 0.000 0.986 394 D CA 0.476 54.464 54.000 -0.020 0.000 0.899 394 D CB -0.214 40.553 40.800 -0.055 0.000 0.902 394 D HN 0.405 nan 8.370 nan 0.000 0.530 395 L N -0.623 120.448 121.223 -0.254 0.000 2.567 395 L HA 0.163 4.503 4.340 -0.001 0.000 0.225 395 L C 1.628 178.273 176.870 -0.376 0.000 1.119 395 L CA 0.380 54.889 54.840 -0.552 0.000 0.871 395 L CB -0.046 41.526 42.059 -0.813 0.000 1.036 395 L HN -0.221 nan 8.230 nan 0.000 0.459 396 M N 0.056 119.588 119.600 -0.114 0.000 2.618 396 M HA -0.009 4.471 4.480 -0.001 0.000 0.240 396 M C 1.758 178.102 176.300 0.073 0.000 1.123 396 M CA 0.597 55.848 55.300 -0.083 0.000 1.060 396 M CB -0.752 31.573 32.600 -0.458 0.000 1.535 396 M HN 0.443 nan 8.290 nan 0.000 0.507 397 K N 0.685 121.228 120.400 0.238 0.000 2.360 397 K HA -0.164 4.156 4.320 -0.001 0.000 0.201 397 K C 1.498 178.222 176.600 0.207 0.000 1.046 397 K CA 1.286 57.711 56.287 0.230 0.000 0.940 397 K CB -0.962 31.614 32.500 0.127 0.000 0.748 397 K HN 0.492 nan 8.250 nan 0.000 0.465 398 F N 0.102 120.012 119.950 -0.067 0.000 2.811 398 F HA 0.203 4.729 4.527 -0.000 0.000 0.301 398 F C 0.747 176.540 175.800 -0.010 0.000 1.151 398 F CA -0.558 57.432 58.000 -0.016 0.000 1.412 398 F CB 0.113 39.111 39.000 -0.003 0.000 1.113 398 F HN -0.124 nan 8.300 nan 0.000 0.579 399 D N 1.965 122.366 120.400 0.002 0.000 2.363 399 D HA -0.039 4.601 4.640 -0.001 0.000 0.226 399 D C 1.439 177.634 176.300 -0.175 0.000 1.020 399 D CA 0.685 54.550 54.000 -0.226 0.000 0.892 399 D CB 0.025 40.780 40.800 -0.077 0.000 0.900 399 D HN 0.486 nan 8.370 nan 0.000 0.531 400 M N -2.194 117.339 119.600 -0.111 0.000 2.475 400 M HA 0.391 4.871 4.480 -0.001 0.000 0.261 400 M C 1.369 177.611 176.300 -0.097 0.000 1.177 400 M CA -0.135 55.114 55.300 -0.085 0.000 0.979 400 M CB 0.234 32.808 32.600 -0.044 0.000 1.482 400 M HN -0.328 nan 8.290 nan 0.000 0.484 401 S N 1.488 117.091 115.700 -0.162 0.000 2.370 401 S HA -0.042 4.428 4.470 -0.001 0.000 0.226 401 S C 2.006 176.565 174.600 -0.068 0.000 1.033 401 S CA 1.760 59.890 58.200 -0.116 0.000 1.011 401 S CB -0.848 62.245 63.200 -0.179 0.000 0.852 401 S HN 0.782 nan 8.310 nan 0.000 0.457 402 G N 0.220 108.973 108.800 -0.079 0.000 2.421 402 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.216 402 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.216 402 G C 1.773 176.668 174.900 -0.008 0.000 1.171 402 G CA 1.073 46.160 45.100 -0.022 0.000 0.775 402 G HN 0.603 nan 8.290 nan 0.000 0.543 403 C N 1.092 120.373 119.300 -0.032 0.000 2.413 403 C HA 0.117 4.577 4.460 -0.001 0.000 0.276 403 C C 3.425 178.415 174.990 0.000 0.000 1.236 403 C CA 1.790 60.794 59.018 -0.023 0.000 1.735 403 C CB -1.113 26.595 27.740 -0.053 0.000 2.031 403 C HN 0.547 nan 8.230 nan 0.000 0.474 404 A N 0.496 123.300 122.820 -0.026 0.000 1.902 404 A HA 0.086 4.406 4.320 -0.001 0.000 0.217 404 A C 2.538 180.124 177.584 0.003 0.000 1.181 404 A CA 2.405 54.417 52.037 -0.041 0.000 0.623 404 A CB -1.285 17.663 19.000 -0.086 0.000 0.818 404 A HN 0.952 nan 8.150 nan 0.000 0.443 405 A N -0.688 122.141 122.820 0.014 0.000 1.908 405 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 405 A C 2.232 179.862 177.584 0.077 0.000 1.181 405 A CA 1.949 54.007 52.037 0.034 0.000 0.627 405 A CB -0.912 18.115 19.000 0.045 0.000 0.818 405 A HN 0.423 nan 8.150 nan 0.000 0.445 406 V N -0.536 119.439 119.914 0.102 0.000 2.453 406 V HA -0.156 3.964 4.120 -0.001 0.000 0.247 406 V C 2.432 178.646 176.094 0.200 0.000 1.048 406 V CA 1.506 63.923 62.300 0.196 0.000 1.049 406 V CB -0.532 31.408 31.823 0.195 0.000 0.672 406 V HN 0.460 nan 8.190 nan 0.000 0.457 407 L N 0.845 122.145 121.223 0.128 0.000 2.109 407 L HA 0.052 4.392 4.340 -0.001 0.000 0.207 407 L C 2.564 179.511 176.870 0.129 0.000 1.086 407 L CA 2.156 57.063 54.840 0.111 0.000 0.760 407 L CB -1.769 40.410 42.059 0.199 0.000 0.910 407 L HN 0.339 nan 8.230 nan 0.000 0.437 408 G N -1.535 107.370 108.800 0.175 0.000 2.440 408 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.218 408 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.218 408 G C 1.927 176.893 174.900 0.109 0.000 1.154 408 G CA 1.037 46.231 45.100 0.157 0.000 0.767 408 G HN 0.514 nan 8.290 nan 0.000 0.552 409 C N 0.971 120.326 119.300 0.092 0.000 2.425 409 C HA 0.245 4.705 4.460 -0.001 0.000 0.277 409 C C 3.396 178.428 174.990 0.070 0.000 1.280 409 C CA 1.446 60.535 59.018 0.118 0.000 1.744 409 C CB -1.100 26.765 27.740 0.209 0.000 1.989 409 C HN 0.543 nan 8.230 nan 0.000 0.491 410 A N -0.765 121.927 122.820 -0.214 0.000 1.902 410 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 410 A C 2.047 179.436 177.584 -0.325 0.000 1.181 410 A CA 1.861 53.412 52.037 -0.810 0.000 0.623 410 A CB -1.312 16.936 19.000 -1.254 0.000 0.818 410 A HN 0.818 nan 8.150 nan 0.000 0.443 411 Y N 0.373 120.524 120.300 -0.248 0.000 2.114 411 Y HA -0.347 4.203 4.550 -0.000 0.000 0.282 411 Y C 2.558 178.430 175.900 -0.047 0.000 1.165 411 Y CA 1.819 59.833 58.100 -0.144 0.000 1.148 411 Y CB -0.858 37.523 38.460 -0.132 0.000 0.972 411 Y HN 0.384 nan 8.280 nan 0.000 0.504 412 C N -1.114 118.130 119.300 -0.094 0.000 2.453 412 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 412 C C 2.826 177.724 174.990 -0.154 0.000 1.262 412 C CA 1.009 59.972 59.018 -0.091 0.000 1.718 412 C CB -1.227 26.583 27.740 0.116 0.000 2.031 412 C HN 0.509 nan 8.230 nan 0.000 0.480 413 V N 1.357 121.194 119.914 -0.128 0.000 2.343 413 V HA -0.106 4.014 4.120 -0.001 0.000 0.247 413 V C 2.615 178.457 176.094 -0.419 0.000 1.051 413 V CA 2.435 64.596 62.300 -0.231 0.000 1.036 413 V CB -1.389 30.383 31.823 -0.084 0.000 0.654 413 V HN 0.673 nan 8.190 nan 0.000 0.451 414 G N -1.096 107.511 108.800 -0.320 0.000 2.484 414 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 414 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 414 G C 1.629 176.407 174.900 -0.203 0.000 1.130 414 G CA 1.310 46.291 45.100 -0.199 0.000 0.784 414 G HN 0.492 nan 8.290 nan 0.000 0.543 415 T N 0.867 115.217 114.554 -0.339 0.000 2.894 415 T HA 0.112 4.462 4.350 -0.001 0.000 0.258 415 T C 2.302 176.905 174.700 -0.161 0.000 1.043 415 T CA 0.365 62.283 62.100 -0.304 0.000 1.141 415 T CB -0.054 68.498 68.868 -0.527 0.000 0.873 415 T HN 0.131 nan 8.240 nan 0.000 0.449 416 L N 0.248 121.379 121.223 -0.153 0.000 2.375 416 L HA 0.211 4.550 4.340 -0.001 0.000 0.215 416 L C 0.317 177.148 176.870 -0.065 0.000 1.108 416 L CA 0.277 55.069 54.840 -0.080 0.000 0.830 416 L CB -0.328 41.707 42.059 -0.039 0.000 0.959 416 L HN 0.206 nan 8.230 nan 0.000 0.457 417 K N 0.178 120.508 120.400 -0.116 0.000 3.974 417 K HA -0.135 4.185 4.320 -0.001 0.000 0.280 417 K C -2.235 174.404 176.600 0.066 0.000 0.949 417 K CA -0.271 56.015 56.287 -0.001 0.000 0.817 417 K CB -1.529 31.049 32.500 0.130 0.000 1.535 417 K HN 0.240 nan 8.250 nan 0.000 0.444 418 P HA -0.008 nan 4.420 nan 0.000 0.269 418 P C -0.095 177.314 177.300 0.182 0.000 1.215 418 P CA 0.238 63.372 63.100 0.058 0.000 0.780 418 P CB 0.682 32.385 31.700 0.005 0.000 0.898 419 E N 1.038 121.303 120.200 0.108 0.000 2.314 419 E HA 0.126 4.476 4.350 -0.001 0.000 0.262 419 E C 0.385 177.032 176.600 0.079 0.000 1.093 419 E CA -0.645 55.811 56.400 0.092 0.000 0.908 419 E CB 0.174 29.903 29.700 0.049 0.000 1.091 419 E HN 0.369 nan 8.360 nan 0.000 0.425 420 N N -1.014 117.719 118.700 0.055 0.000 2.828 420 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 420 N C -0.923 174.610 175.510 0.039 0.000 1.044 420 N CA 0.738 53.808 53.050 0.033 0.000 0.851 420 N CB -1.135 37.364 38.487 0.019 0.000 1.136 420 N HN 0.231 nan 8.380 nan 0.000 0.572 421 V N 0.010 119.969 119.914 0.075 0.000 2.962 421 V HA 0.553 4.673 4.120 -0.001 0.000 0.313 421 V C -0.850 175.295 176.094 0.086 0.000 1.099 421 V CA -0.710 61.641 62.300 0.085 0.000 0.971 421 V CB 2.537 34.424 31.823 0.105 0.000 1.028 421 V HN 0.188 nan 8.190 nan 0.000 0.430 422 E N 4.387 124.619 120.200 0.053 0.000 2.224 422 E HA 0.611 4.960 4.350 -0.001 0.000 0.265 422 E C -1.770 174.815 176.600 -0.025 0.000 0.878 422 E CA -0.598 55.801 56.400 -0.002 0.000 0.759 422 E CB 1.811 31.488 29.700 -0.039 0.000 1.164 422 E HN 0.648 nan 8.360 nan 0.000 0.414 423 I N 4.099 124.628 120.570 -0.068 0.000 2.466 423 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 423 I C -0.528 175.355 176.117 -0.390 0.000 1.026 423 I CA -0.782 60.388 61.300 -0.216 0.000 1.078 423 I CB 1.595 39.425 38.000 -0.283 0.000 1.249 423 I HN 0.455 nan 8.210 nan 0.000 0.429 424 H N 6.304 125.276 119.070 -0.162 0.000 2.476 424 H HA 0.404 4.960 4.556 -0.001 0.000 0.328 424 H C -1.243 173.994 175.328 -0.151 0.000 1.073 424 H CA -0.427 55.640 56.048 0.031 0.000 1.229 424 H CB 1.460 31.291 29.762 0.115 0.000 1.432 424 H HN 0.339 nan 8.280 nan 0.000 0.477 425 F N 3.912 124.050 119.950 0.313 0.000 2.361 425 F HA 0.343 4.869 4.527 -0.001 0.000 0.364 425 F C 0.017 175.912 175.800 0.158 0.000 1.117 425 F CA -0.577 57.543 58.000 0.202 0.000 1.071 425 F CB 0.973 40.080 39.000 0.178 0.000 1.188 425 F HN 0.164 nan 8.300 nan 0.000 0.464 426 L N 2.673 124.001 121.223 0.174 0.000 2.365 426 L HA 0.719 5.059 4.340 -0.001 0.000 0.273 426 L C -0.284 176.446 176.870 -0.233 0.000 1.000 426 L CA -0.695 54.113 54.840 -0.053 0.000 0.819 426 L CB 2.224 44.278 42.059 -0.009 0.000 1.284 426 L HN 0.526 nan 8.230 nan 0.000 0.418 427 S N 1.469 116.834 115.700 -0.558 0.000 2.572 427 S HA 0.706 5.176 4.470 -0.001 0.000 0.274 427 S C -0.839 173.187 174.600 -0.956 0.000 1.150 427 S CA -0.440 57.429 58.200 -0.551 0.000 0.944 427 S CB 1.734 64.781 63.200 -0.254 0.000 1.071 427 S HN 0.685 nan 8.310 nan 0.000 0.479 428 A N 4.526 126.826 122.820 -0.866 0.000 2.650 428 A HA 0.587 4.907 4.320 -0.001 0.000 0.320 428 A C -0.206 177.134 177.584 -0.407 0.000 1.466 428 A CA -0.385 51.087 52.037 -0.941 0.000 1.099 428 A CB -0.277 17.951 19.000 -1.287 0.000 1.136 428 A HN 0.755 nan 8.150 nan 0.000 0.532 429 V N 2.612 122.478 119.914 -0.080 0.000 2.498 429 V HA 0.469 4.589 4.120 -0.001 0.000 0.279 429 V C 0.560 176.813 176.094 0.266 0.000 1.048 429 V CA -0.068 62.276 62.300 0.073 0.000 0.967 429 V CB -0.157 31.680 31.823 0.023 0.000 0.988 429 V HN 1.200 nan 8.190 nan 0.000 0.473 430 C N 2.388 121.804 119.300 0.193 0.000 3.272 430 C HA 0.802 5.262 4.460 -0.001 0.000 0.363 430 C C -0.924 174.136 174.990 0.116 0.000 1.514 430 C CA -0.905 58.212 59.018 0.165 0.000 1.185 430 C CB 1.667 29.509 27.740 0.168 0.000 1.716 430 C HN 0.867 nan 8.230 nan 0.000 0.440 431 E N 0.710 120.983 120.200 0.122 0.000 2.272 431 E HA 0.446 4.795 4.350 -0.001 0.000 0.269 431 E C -1.657 175.018 176.600 0.125 0.000 0.877 431 E CA -0.287 56.200 56.400 0.146 0.000 0.755 431 E CB 1.611 31.446 29.700 0.225 0.000 1.192 431 E HN 0.653 nan 8.360 nan 0.000 0.422 432 N N 5.024 123.792 118.700 0.113 0.000 2.589 432 N HA 0.236 4.976 4.740 -0.001 0.000 0.232 432 N C -1.085 174.500 175.510 0.125 0.000 1.015 432 N CA -0.119 52.992 53.050 0.102 0.000 0.931 432 N CB 0.393 38.921 38.487 0.067 0.000 1.150 432 N HN 0.435 nan 8.380 nan 0.000 0.512 433 M N 1.265 120.940 119.600 0.125 0.000 2.796 433 M HA 0.483 4.963 4.480 -0.001 0.000 0.303 433 M C -0.519 175.791 176.300 0.018 0.000 1.240 433 M CA -1.068 54.291 55.300 0.099 0.000 0.831 433 M CB 1.524 34.182 32.600 0.097 0.000 1.750 433 M HN -0.065 nan 8.290 nan 0.000 0.484 434 V N 0.644 120.517 119.914 -0.069 0.000 2.370 434 V HA 0.694 4.814 4.120 -0.001 0.000 0.283 434 V C -0.114 175.895 176.094 -0.141 0.000 1.023 434 V CA -0.185 61.957 62.300 -0.263 0.000 0.857 434 V CB 1.345 32.947 31.823 -0.370 0.000 0.985 434 V HN 0.947 nan 8.190 nan 0.000 0.443 435 S N 3.021 118.676 115.700 -0.075 0.000 2.587 435 S HA 0.331 4.801 4.470 -0.001 0.000 0.269 435 S C 0.617 175.311 174.600 0.156 0.000 1.154 435 S CA -0.256 57.966 58.200 0.036 0.000 0.824 435 S CB 1.720 64.946 63.200 0.043 0.000 1.118 435 S HN 0.866 nan 8.310 nan 0.000 0.462 436 K N 1.513 121.983 120.400 0.117 0.000 2.280 436 K HA 0.027 4.347 4.320 -0.001 0.000 0.202 436 K C 0.670 177.337 176.600 0.112 0.000 1.047 436 K CA 1.525 57.885 56.287 0.122 0.000 0.942 436 K CB -0.340 32.199 32.500 0.065 0.000 0.739 436 K HN 0.384 nan 8.250 nan 0.000 0.457 437 N N 0.856 119.616 118.700 0.099 0.000 2.398 437 N HA 0.031 4.771 4.740 -0.001 0.000 0.188 437 N C -0.298 175.291 175.510 0.131 0.000 1.122 437 N CA 0.165 53.267 53.050 0.087 0.000 0.866 437 N CB 0.376 38.892 38.487 0.049 0.000 0.970 437 N HN 0.128 nan 8.380 nan 0.000 0.462 438 S N 1.385 117.214 115.700 0.214 0.000 2.584 438 S HA 0.076 4.546 4.470 -0.001 0.000 0.270 438 S C 0.171 174.970 174.600 0.331 0.000 1.346 438 S CA -0.559 57.820 58.200 0.298 0.000 1.018 438 S CB 0.255 63.695 63.200 0.400 0.000 0.899 438 S HN 0.331 nan 8.310 nan 0.000 0.542 439 Y N 0.762 121.124 120.300 0.103 0.000 2.330 439 Y HA 0.583 5.133 4.550 -0.000 0.000 0.341 439 Y C 0.156 176.104 175.900 0.079 0.000 1.278 439 Y CA -1.184 56.955 58.100 0.065 0.000 1.453 439 Y CB 0.156 38.644 38.460 0.047 0.000 1.342 439 Y HN 0.465 nan 8.280 nan 0.000 0.590 440 R N 1.526 121.952 120.500 -0.122 0.000 2.778 440 R HA 0.475 4.814 4.340 -0.001 0.000 0.277 440 R C -2.761 173.357 176.300 -0.302 0.000 0.977 440 R CA -2.223 53.722 56.100 -0.259 0.000 0.950 440 R CB 1.411 31.571 30.300 -0.234 0.000 1.165 440 R HN 0.447 nan 8.270 nan 0.000 0.474 441 P HA -0.024 nan 4.420 nan 0.000 0.262 441 P C 0.514 177.735 177.300 -0.130 0.000 1.182 441 P CA 1.078 64.064 63.100 -0.190 0.000 0.761 441 P CB 0.608 32.228 31.700 -0.134 0.000 0.795 442 G N 2.121 110.869 108.800 -0.087 0.000 2.241 442 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 442 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 442 G C 0.031 174.911 174.900 -0.034 0.000 0.998 442 G CA -0.264 44.804 45.100 -0.054 0.000 0.621 442 G HN 0.500 nan 8.290 nan 0.000 0.519 443 D N 0.543 120.924 120.400 -0.032 0.000 2.449 443 D HA 0.389 5.029 4.640 -0.001 0.000 0.236 443 D C 0.839 177.173 176.300 0.058 0.000 1.149 443 D CA 0.440 54.451 54.000 0.020 0.000 0.878 443 D CB 0.657 41.502 40.800 0.074 0.000 1.198 443 D HN 0.373 nan 8.370 nan 0.000 0.446 444 I N 3.181 123.785 120.570 0.057 0.000 2.339 444 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 444 I C 0.217 176.389 176.117 0.091 0.000 0.994 444 I CA -0.676 60.674 61.300 0.082 0.000 1.191 444 I CB 0.754 38.797 38.000 0.071 0.000 1.343 444 I HN 0.179 nan 8.210 nan 0.000 0.458 445 I N 2.153 122.793 120.570 0.116 0.000 2.740 445 I HA 0.632 4.801 4.170 -0.001 0.000 0.303 445 I C -0.728 175.456 176.117 0.112 0.000 1.044 445 I CA -0.447 60.918 61.300 0.109 0.000 1.064 445 I CB 2.349 40.423 38.000 0.123 0.000 1.249 445 I HN 0.282 nan 8.210 nan 0.000 0.433 446 T N 3.903 118.512 114.554 0.092 0.000 2.779 446 T HA 0.675 5.024 4.350 -0.001 0.000 0.280 446 T C 0.208 174.968 174.700 0.101 0.000 0.987 446 T CA -0.409 61.749 62.100 0.098 0.000 0.966 446 T CB 1.498 70.410 68.868 0.073 0.000 0.933 446 T HN 0.839 nan 8.240 nan 0.000 0.442 447 A N 2.045 124.948 122.820 0.139 0.000 2.272 447 A HA 0.529 4.849 4.320 -0.001 0.000 0.275 447 A C 1.590 179.246 177.584 0.120 0.000 1.096 447 A CA -0.295 51.826 52.037 0.139 0.000 0.822 447 A CB 0.110 19.254 19.000 0.240 0.000 1.088 447 A HN 0.930 nan 8.150 nan 0.000 0.495 448 S N 0.102 115.866 115.700 0.106 0.000 2.555 448 S HA -0.128 4.342 4.470 -0.001 0.000 0.230 448 S C 0.859 175.505 174.600 0.078 0.000 0.978 448 S CA 0.995 59.244 58.200 0.082 0.000 0.934 448 S CB -0.529 62.716 63.200 0.075 0.000 0.766 448 S HN 0.856 nan 8.310 nan 0.000 0.533 449 N N 0.987 119.752 118.700 0.109 0.000 2.322 449 N HA 0.250 4.990 4.740 -0.001 0.000 0.194 449 N C 1.214 176.745 175.510 0.035 0.000 1.126 449 N CA 0.544 53.629 53.050 0.059 0.000 0.845 449 N CB -0.357 38.157 38.487 0.045 0.000 0.976 449 N HN 0.535 nan 8.380 nan 0.000 0.475 450 G N -0.038 108.797 108.800 0.058 0.000 2.217 450 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.246 450 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.246 450 G C -0.187 174.741 174.900 0.048 0.000 0.990 450 G CA 0.057 45.182 45.100 0.042 0.000 0.627 450 G HN 0.451 nan 8.290 nan 0.000 0.522 451 K N 1.396 121.834 120.400 0.063 0.000 2.379 451 K HA 0.399 4.718 4.320 -0.001 0.000 0.284 451 K C 0.219 176.892 176.600 0.121 0.000 1.044 451 K CA 0.256 56.574 56.287 0.051 0.000 0.974 451 K CB 0.769 33.251 32.500 -0.030 0.000 0.962 451 K HN 0.090 nan 8.250 nan 0.000 0.474 452 T N 3.578 118.189 114.554 0.095 0.000 2.856 452 T HA 0.385 4.734 4.350 -0.001 0.000 0.292 452 T C -0.107 174.689 174.700 0.160 0.000 0.980 452 T CA -0.404 61.767 62.100 0.119 0.000 1.091 452 T CB 0.225 69.146 68.868 0.088 0.000 0.936 452 T HN 0.319 nan 8.240 nan 0.000 0.503 453 I N 3.551 124.236 120.570 0.191 0.000 2.436 453 I HA 0.343 4.513 4.170 -0.001 0.000 0.289 453 I C 0.158 176.389 176.117 0.190 0.000 1.010 453 I CA -0.730 60.719 61.300 0.248 0.000 1.098 453 I CB 1.976 40.175 38.000 0.331 0.000 1.266 453 I HN 0.550 nan 8.210 nan 0.000 0.434 454 E N 6.006 126.312 120.200 0.176 0.000 2.167 454 E HA 0.327 4.676 4.350 -0.001 0.000 0.284 454 E C -1.123 175.540 176.600 0.105 0.000 1.016 454 E CA -0.632 55.846 56.400 0.131 0.000 0.817 454 E CB 1.323 31.099 29.700 0.127 0.000 1.080 454 E HN 0.364 nan 8.360 nan 0.000 0.397 455 V N 5.072 125.033 119.914 0.078 0.000 2.439 455 V HA 0.170 4.290 4.120 -0.001 0.000 0.271 455 V C 1.115 177.201 176.094 -0.013 0.000 1.040 455 V CA 0.609 62.931 62.300 0.037 0.000 1.002 455 V CB 1.106 32.947 31.823 0.030 0.000 1.000 455 V HN 0.940 nan 8.190 nan 0.000 0.477 456 G N 3.853 112.640 108.800 -0.022 0.000 2.762 456 G HA2 0.049 4.009 3.960 -0.001 0.000 0.209 456 G HA3 0.049 4.009 3.960 -0.001 0.000 0.209 456 G C 0.508 175.375 174.900 -0.056 0.000 1.134 456 G CA 0.062 45.145 45.100 -0.030 0.000 0.781 456 G HN 0.591 nan 8.290 nan 0.000 0.528 457 N N 0.011 118.668 118.700 -0.071 0.000 2.578 457 N HA 0.054 4.794 4.740 -0.001 0.000 0.282 457 N C 1.071 176.526 175.510 -0.093 0.000 1.119 457 N CA 0.331 53.335 53.050 -0.077 0.000 0.948 457 N CB 1.417 39.873 38.487 -0.051 0.000 1.546 457 N HN -0.024 nan 8.380 nan 0.000 0.525 458 T N -0.705 113.754 114.554 -0.159 0.000 3.007 458 T HA -0.103 4.247 4.350 -0.001 0.000 0.270 458 T C 1.022 175.747 174.700 0.043 0.000 1.107 458 T CA 1.064 63.050 62.100 -0.190 0.000 1.118 458 T CB 0.034 68.691 68.868 -0.352 0.000 0.889 458 T HN 0.367 nan 8.240 nan 0.000 0.506 459 D N 1.786 122.189 120.400 0.005 0.000 2.363 459 D HA 0.183 4.822 4.640 -0.001 0.000 0.220 459 D C 1.193 177.498 176.300 0.009 0.000 0.994 459 D CA 0.295 54.303 54.000 0.013 0.000 0.890 459 D CB -0.370 40.426 40.800 -0.008 0.000 0.906 459 D HN 0.568 nan 8.370 nan 0.000 0.530 460 A N 0.964 123.784 122.820 -0.001 0.000 3.258 460 A HA 0.128 4.448 4.320 -0.001 0.000 0.275 460 A C 1.450 179.023 177.584 -0.020 0.000 1.452 460 A CA -0.337 51.678 52.037 -0.037 0.000 1.120 460 A CB -0.280 18.663 19.000 -0.094 0.000 1.107 460 A HN 0.183 nan 8.150 nan 0.000 0.651 461 E N 0.171 120.396 120.200 0.043 0.000 2.299 461 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 461 E C 1.504 178.103 176.600 -0.001 0.000 0.998 461 E CA 1.255 57.695 56.400 0.067 0.000 0.851 461 E CB -0.796 28.971 29.700 0.111 0.000 0.795 461 E HN 0.379 nan 8.360 nan 0.000 0.492 462 G N 2.816 111.605 108.800 -0.019 0.000 2.446 462 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.217 462 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.217 462 G C 1.869 176.746 174.900 -0.039 0.000 1.168 462 G CA 1.374 46.458 45.100 -0.027 0.000 0.771 462 G HN 0.470 nan 8.290 nan 0.000 0.551 463 R N 0.349 120.806 120.500 -0.072 0.000 2.189 463 R HA 0.166 4.506 4.340 -0.001 0.000 0.223 463 R C 2.191 178.478 176.300 -0.022 0.000 1.092 463 R CA 0.848 56.909 56.100 -0.066 0.000 0.989 463 R CB -0.519 29.661 30.300 -0.200 0.000 0.876 463 R HN 0.401 nan 8.270 nan 0.000 0.457 464 L N 1.605 122.792 121.223 -0.060 0.000 2.072 464 L HA -0.083 4.257 4.340 -0.001 0.000 0.205 464 L C 2.805 179.661 176.870 -0.024 0.000 1.079 464 L CA 1.800 56.631 54.840 -0.015 0.000 0.752 464 L CB -0.857 41.204 42.059 0.003 0.000 0.906 464 L HN 0.392 nan 8.230 nan 0.000 0.436 465 T N -1.781 112.767 114.554 -0.012 0.000 2.821 465 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 465 T C 1.852 176.481 174.700 -0.120 0.000 1.046 465 T CA 0.919 62.998 62.100 -0.035 0.000 1.139 465 T CB -0.447 68.399 68.868 -0.037 0.000 0.871 465 T HN 0.205 nan 8.240 nan 0.000 0.454 466 L N 0.717 121.889 121.223 -0.085 0.000 2.217 466 L HA 0.171 4.511 4.340 -0.001 0.000 0.211 466 L C 3.294 180.095 176.870 -0.116 0.000 1.107 466 L CA 0.794 55.592 54.840 -0.071 0.000 0.783 466 L CB -0.694 41.353 42.059 -0.019 0.000 0.919 466 L HN 0.383 nan 8.230 nan 0.000 0.442 467 A N -0.003 122.676 122.820 -0.235 0.000 1.883 467 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 467 A C 1.980 179.362 177.584 -0.337 0.000 1.186 467 A CA 2.082 53.746 52.037 -0.622 0.000 0.624 467 A CB -0.459 17.764 19.000 -1.295 0.000 0.822 467 A HN 0.329 nan 8.150 nan 0.000 0.444 468 D N -0.341 119.958 120.400 -0.168 0.000 2.149 468 D HA 0.030 4.670 4.640 -0.001 0.000 0.201 468 D C 2.280 178.617 176.300 0.062 0.000 0.972 468 D CA 1.309 55.300 54.000 -0.015 0.000 0.835 468 D CB -0.340 40.502 40.800 0.070 0.000 0.966 468 D HN 0.395 nan 8.370 nan 0.000 0.476 469 A N 0.848 123.703 122.820 0.058 0.000 1.940 469 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 469 A C 2.390 180.086 177.584 0.187 0.000 1.176 469 A CA 0.917 53.072 52.037 0.198 0.000 0.631 469 A CB -0.739 18.287 19.000 0.044 0.000 0.814 469 A HN 0.208 nan 8.150 nan 0.000 0.446 470 L N -0.751 120.520 121.223 0.081 0.000 2.093 470 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 470 L C 2.508 179.424 176.870 0.077 0.000 1.085 470 L CA 0.893 55.772 54.840 0.066 0.000 0.755 470 L CB -0.511 41.533 42.059 -0.025 0.000 0.904 470 L HN 0.242 nan 8.230 nan 0.000 0.435 471 V N -0.944 119.025 119.914 0.092 0.000 2.343 471 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 471 V C 2.226 178.359 176.094 0.066 0.000 1.051 471 V CA 1.847 64.198 62.300 0.083 0.000 1.036 471 V CB -0.614 31.275 31.823 0.110 0.000 0.654 471 V HN 0.397 nan 8.190 nan 0.000 0.451 472 Y N 1.269 121.552 120.300 -0.029 0.000 2.128 472 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 472 Y C 2.387 178.252 175.900 -0.059 0.000 1.154 472 Y CA 1.812 59.866 58.100 -0.077 0.000 1.149 472 Y CB -0.495 37.882 38.460 -0.137 0.000 0.976 472 Y HN 0.164 nan 8.280 nan 0.000 0.505 473 A N -0.049 122.862 122.820 0.151 0.000 1.902 473 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 473 A C 2.198 179.758 177.584 -0.040 0.000 1.181 473 A CA 1.847 53.918 52.037 0.056 0.000 0.623 473 A CB -0.914 18.168 19.000 0.136 0.000 0.818 473 A HN 0.638 nan 8.150 nan 0.000 0.443 474 E N -0.070 120.120 120.200 -0.016 0.000 2.150 474 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 474 E C 1.756 178.309 176.600 -0.079 0.000 0.985 474 E CA 1.167 57.548 56.400 -0.031 0.000 0.814 474 E CB -0.081 29.607 29.700 -0.019 0.000 0.752 474 E HN 0.602 nan 8.360 nan 0.000 0.466 475 K N 0.070 120.392 120.400 -0.130 0.000 2.362 475 K HA -0.047 4.273 4.320 -0.001 0.000 0.200 475 K C 1.893 178.374 176.600 -0.199 0.000 1.046 475 K CA 0.478 56.667 56.287 -0.163 0.000 0.952 475 K CB 0.072 32.444 32.500 -0.214 0.000 0.753 475 K HN 0.252 nan 8.250 nan 0.000 0.466 476 L N -0.035 121.042 121.223 -0.244 0.000 2.376 476 L HA -0.008 4.332 4.340 -0.001 0.000 0.219 476 L C 0.970 177.761 176.870 -0.131 0.000 1.133 476 L CA 0.559 55.249 54.840 -0.250 0.000 0.816 476 L CB -0.437 41.377 42.059 -0.409 0.000 0.933 476 L HN 0.376 nan 8.230 nan 0.000 0.449 477 G N 1.146 109.893 108.800 -0.089 0.000 2.289 477 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.280 477 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.280 477 G C 0.100 174.988 174.900 -0.019 0.000 1.089 477 G CA 0.213 45.286 45.100 -0.046 0.000 0.939 477 G HN 0.248 nan 8.290 nan 0.000 0.499 478 V N -3.346 116.565 119.914 -0.005 0.000 3.134 478 V HA 0.725 4.844 4.120 -0.001 0.000 0.313 478 V C 1.126 177.212 176.094 -0.013 0.000 1.069 478 V CA 0.210 62.526 62.300 0.027 0.000 1.048 478 V CB 1.533 33.407 31.823 0.086 0.000 1.119 478 V HN 0.056 nan 8.190 nan 0.000 0.461 479 D N -0.408 119.949 120.400 -0.071 0.000 2.183 479 D HA 0.083 4.723 4.640 -0.001 0.000 0.205 479 D C -0.326 175.805 176.300 -0.282 0.000 0.962 479 D CA 1.854 55.698 54.000 -0.260 0.000 0.849 479 D CB 0.059 40.581 40.800 -0.464 0.000 0.978 479 D HN 0.649 nan 8.370 nan 0.000 0.488 480 Y N -0.314 120.066 120.300 0.132 0.000 2.421 480 Y HA 0.459 5.009 4.550 -0.001 0.000 0.339 480 Y C -0.179 175.827 175.900 0.177 0.000 0.996 480 Y CA -0.968 57.236 58.100 0.172 0.000 1.046 480 Y CB 1.638 40.251 38.460 0.255 0.000 1.226 480 Y HN -0.305 nan 8.280 nan 0.000 0.445 481 I N 3.755 124.549 120.570 0.373 0.000 2.378 481 I HA 0.571 4.741 4.170 -0.001 0.000 0.291 481 I C -0.947 175.321 176.117 0.252 0.000 0.992 481 I CA -0.966 60.526 61.300 0.320 0.000 1.154 481 I CB 1.514 39.732 38.000 0.364 0.000 1.315 481 I HN 0.219 nan 8.210 nan 0.000 0.448 482 V N 4.850 124.844 119.914 0.134 0.000 2.444 482 V HA 0.321 4.440 4.120 -0.001 0.000 0.294 482 V C -0.720 175.421 176.094 0.080 0.000 1.022 482 V CA -0.602 61.684 62.300 -0.022 0.000 0.850 482 V CB 1.887 33.570 31.823 -0.233 0.000 0.992 482 V HN 0.872 nan 8.190 nan 0.000 0.426 483 D N 3.972 124.455 120.400 0.139 0.000 2.228 483 D HA 0.712 5.352 4.640 -0.001 0.000 0.247 483 D C -0.591 175.801 176.300 0.153 0.000 0.995 483 D CA -0.594 53.524 54.000 0.197 0.000 0.903 483 D CB 2.538 43.532 40.800 0.323 0.000 1.205 483 D HN 0.525 nan 8.370 nan 0.000 0.459 484 I N 0.356 121.003 120.570 0.127 0.000 2.619 484 I HA 0.743 4.913 4.170 -0.001 0.000 0.292 484 I C -1.824 174.347 176.117 0.090 0.000 1.100 484 I CA -0.643 60.712 61.300 0.092 0.000 1.043 484 I CB 1.513 39.549 38.000 0.060 0.000 1.239 484 I HN 0.813 nan 8.210 nan 0.000 0.420 485 A N 3.283 126.153 122.820 0.082 0.000 2.577 485 A HA 0.512 4.832 4.320 -0.001 0.000 0.297 485 A C -0.522 177.065 177.584 0.005 0.000 1.060 485 A CA -0.370 51.700 52.037 0.056 0.000 0.697 485 A CB 1.191 20.278 19.000 0.145 0.000 1.281 485 A HN 0.703 nan 8.150 nan 0.000 0.402 486 T N 1.300 115.788 114.554 -0.110 0.000 3.781 486 T HA 0.338 4.688 4.350 -0.001 0.000 0.286 486 T C 0.769 175.444 174.700 -0.042 0.000 1.277 486 T CA -0.028 61.972 62.100 -0.166 0.000 1.136 486 T CB -0.323 68.212 68.868 -0.555 0.000 1.202 486 T HN 0.582 nan 8.240 nan 0.000 0.884 487 L N 2.825 124.081 121.223 0.055 0.000 2.130 487 L HA 0.302 4.642 4.340 -0.001 0.000 0.200 487 L C 1.204 178.124 176.870 0.083 0.000 1.075 487 L CA 1.206 56.098 54.840 0.086 0.000 0.768 487 L CB 0.010 42.179 42.059 0.183 0.000 0.933 487 L HN 0.802 nan 8.230 nan 0.000 0.451 488 T N -4.063 110.559 114.554 0.113 0.000 2.848 488 T HA 0.503 4.852 4.350 -0.001 0.000 0.285 488 T C 0.938 175.720 174.700 0.137 0.000 0.995 488 T CA -0.321 61.844 62.100 0.109 0.000 0.970 488 T CB 1.407 70.340 68.868 0.109 0.000 0.976 488 T HN 0.177 nan 8.240 nan 0.000 0.441 489 G N 1.330 110.211 108.800 0.135 0.000 2.479 489 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.220 489 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.220 489 G C 1.591 176.619 174.900 0.213 0.000 1.115 489 G CA 0.600 45.799 45.100 0.165 0.000 0.757 489 G HN 1.140 nan 8.290 nan 0.000 0.560 490 A N 0.790 123.728 122.820 0.197 0.000 2.076 490 A HA -0.048 4.272 4.320 -0.001 0.000 0.220 490 A C 2.371 180.103 177.584 0.248 0.000 1.160 490 A CA 1.748 53.934 52.037 0.249 0.000 0.653 490 A CB -0.323 18.770 19.000 0.155 0.000 0.801 490 A HN 0.309 nan 8.150 nan 0.000 0.455 491 M N -0.479 119.235 119.600 0.190 0.000 2.192 491 M HA -0.160 4.320 4.480 -0.001 0.000 0.259 491 M C 1.982 178.334 176.300 0.086 0.000 1.071 491 M CA 1.267 56.658 55.300 0.151 0.000 1.082 491 M CB -1.438 31.244 32.600 0.137 0.000 1.373 491 M HN 0.436 nan 8.290 nan 0.000 0.408 492 L N -1.801 119.447 121.223 0.042 0.000 2.191 492 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 492 L C 2.009 178.695 176.870 -0.306 0.000 1.103 492 L CA 1.080 55.831 54.840 -0.149 0.000 0.769 492 L CB -0.597 41.302 42.059 -0.267 0.000 0.908 492 L HN 0.231 nan 8.230 nan 0.000 0.438 493 Y N -1.328 118.979 120.300 0.013 0.000 2.510 493 Y HA -0.063 4.486 4.550 -0.001 0.000 0.273 493 Y C 2.708 178.607 175.900 -0.002 0.000 1.119 493 Y CA 0.702 58.801 58.100 -0.001 0.000 1.286 493 Y CB -0.002 38.459 38.460 0.002 0.000 1.061 493 Y HN 0.211 nan 8.280 nan 0.000 0.542 494 S N -0.763 115.009 115.700 0.121 0.000 2.433 494 S HA 0.063 4.533 4.470 -0.001 0.000 0.216 494 S C 1.489 176.084 174.600 -0.008 0.000 1.031 494 S CA 0.426 58.669 58.200 0.072 0.000 0.931 494 S CB -0.573 62.696 63.200 0.114 0.000 0.875 494 S HN 0.317 nan 8.310 nan 0.000 0.553 495 L N 1.114 122.337 121.223 0.000 0.000 2.609 495 L HA 0.434 4.773 4.340 -0.001 0.000 0.230 495 L C 1.504 178.338 176.870 -0.060 0.000 1.087 495 L CA 0.303 55.112 54.840 -0.051 0.000 0.874 495 L CB -0.347 41.730 42.059 0.030 0.000 1.114 495 L HN 0.735 nan 8.230 nan 0.000 0.488 496 G N 1.068 109.842 108.800 -0.043 0.000 2.527 496 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.227 496 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.227 496 G C 0.525 175.428 174.900 0.006 0.000 1.291 496 G CA 0.106 45.170 45.100 -0.060 0.000 0.904 496 G HN 0.175 nan 8.290 nan 0.000 0.577 497 T N -2.698 111.876 114.554 0.034 0.000 3.086 497 T HA 0.465 4.815 4.350 -0.001 0.000 0.250 497 T C 2.044 176.814 174.700 0.117 0.000 1.074 497 T CA 1.650 63.814 62.100 0.107 0.000 0.988 497 T CB 0.443 69.413 68.868 0.170 0.000 0.988 497 T HN 0.642 nan 8.240 nan 0.000 0.530 498 S N -0.198 115.584 115.700 0.137 0.000 2.427 498 S HA 0.305 4.775 4.470 -0.001 0.000 0.224 498 S C -0.125 174.702 174.600 0.379 0.000 1.047 498 S CA -0.135 58.219 58.200 0.257 0.000 0.953 498 S CB -0.070 63.307 63.200 0.296 0.000 0.824 498 S HN 0.628 nan 8.310 nan 0.000 0.502 499 Y N 0.894 121.211 120.300 0.028 0.000 2.377 499 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 499 Y C 0.313 176.204 175.900 -0.015 0.000 1.011 499 Y CA -1.283 56.856 58.100 0.065 0.000 1.093 499 Y CB 1.165 39.676 38.460 0.086 0.000 1.201 499 Y HN 0.149 nan 8.280 nan 0.000 0.455 500 A N 2.015 124.869 122.820 0.057 0.000 2.287 500 A HA 0.699 5.018 4.320 -0.001 0.000 0.273 500 A C 0.279 177.911 177.584 0.081 0.000 1.091 500 A CA -0.041 51.975 52.037 -0.036 0.000 0.817 500 A CB 0.191 19.112 19.000 -0.131 0.000 1.069 500 A HN 0.846 nan 8.150 nan 0.000 0.492 501 G N -1.185 107.638 108.800 0.038 0.000 2.371 501 G HA2 0.530 4.489 3.960 -0.001 0.000 0.326 501 G HA3 0.530 4.489 3.960 -0.001 0.000 0.326 501 G C -1.069 173.742 174.900 -0.148 0.000 1.127 501 G CA -0.280 44.793 45.100 -0.046 0.000 0.885 501 G HN 1.210 nan 8.290 nan 0.000 0.477 502 V N 2.347 122.104 119.914 -0.262 0.000 2.555 502 V HA 0.853 4.972 4.120 -0.001 0.000 0.302 502 V C -1.263 174.639 176.094 -0.321 0.000 1.038 502 V CA -0.917 61.249 62.300 -0.222 0.000 0.887 502 V CB 1.109 32.825 31.823 -0.178 0.000 0.991 502 V HN 0.561 nan 8.190 nan 0.000 0.434 503 F N 4.111 124.030 119.950 -0.052 0.000 2.593 503 F HA 0.976 5.503 4.527 -0.001 0.000 0.320 503 F C 0.645 176.313 175.800 -0.220 0.000 1.060 503 F CA -0.107 57.916 58.000 0.037 0.000 0.940 503 F CB 2.586 41.658 39.000 0.121 0.000 1.268 503 F HN 0.796 nan 8.300 nan 0.000 0.475 504 G N 0.499 109.334 108.800 0.058 0.000 2.506 504 G HA2 0.277 4.237 3.960 -0.001 0.000 0.292 504 G HA3 0.277 4.237 3.960 -0.001 0.000 0.292 504 G C -1.288 173.671 174.900 0.099 0.000 1.425 504 G CA -0.918 44.043 45.100 -0.232 0.000 0.788 504 G HN 0.619 nan 8.290 nan 0.000 0.490 505 N N -0.476 118.348 118.700 0.207 0.000 2.230 505 N HA 0.102 4.841 4.740 -0.001 0.000 0.202 505 N C -0.038 175.583 175.510 0.184 0.000 1.119 505 N CA -0.322 52.907 53.050 0.298 0.000 0.851 505 N CB 0.660 39.403 38.487 0.426 0.000 0.990 505 N HN 0.425 nan 8.380 nan 0.000 0.497 506 N N 0.217 118.975 118.700 0.097 0.000 2.549 506 N HA -0.040 4.700 4.740 -0.001 0.000 0.290 506 N C -0.323 175.146 175.510 -0.069 0.000 1.122 506 N CA 0.052 53.134 53.050 0.053 0.000 0.885 506 N CB 1.971 40.523 38.487 0.109 0.000 1.455 506 N HN 0.017 nan 8.380 nan 0.000 0.521 507 E N 1.933 122.088 120.200 -0.075 0.000 2.085 507 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 507 E C 1.065 177.529 176.600 -0.227 0.000 0.994 507 E CA 2.223 58.498 56.400 -0.207 0.000 0.801 507 E CB 0.039 29.676 29.700 -0.105 0.000 0.743 507 E HN 0.680 nan 8.360 nan 0.000 0.453 508 E N -0.342 119.795 120.200 -0.105 0.000 2.107 508 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 508 E C 2.144 178.670 176.600 -0.123 0.000 0.982 508 E CA 0.952 57.302 56.400 -0.082 0.000 0.809 508 E CB -0.737 28.971 29.700 0.013 0.000 0.756 508 E HN 0.505 nan 8.360 nan 0.000 0.459 509 L N 0.547 121.697 121.223 -0.121 0.000 2.017 509 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 509 L C 2.199 178.885 176.870 -0.306 0.000 1.073 509 L CA 1.610 56.310 54.840 -0.234 0.000 0.745 509 L CB -0.545 41.406 42.059 -0.181 0.000 0.894 509 L HN 0.186 nan 8.230 nan 0.000 0.432 510 I N 0.090 120.441 120.570 -0.365 0.000 2.127 510 I HA -0.353 3.816 4.170 -0.001 0.000 0.241 510 I C 2.196 178.040 176.117 -0.456 0.000 1.075 510 I CA 1.471 62.463 61.300 -0.512 0.000 1.334 510 I CB -0.677 36.818 38.000 -0.843 0.000 1.040 510 I HN 0.369 nan 8.210 nan 0.000 0.405 511 N N 1.095 119.553 118.700 -0.404 0.000 2.094 511 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 511 N C 1.739 177.138 175.510 -0.185 0.000 1.023 511 N CA 1.455 54.334 53.050 -0.285 0.000 0.857 511 N CB -0.338 38.018 38.487 -0.218 0.000 1.013 511 N HN 0.434 nan 8.380 nan 0.000 0.426 512 K N 0.268 120.585 120.400 -0.139 0.000 2.097 512 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 512 K C 1.916 178.514 176.600 -0.003 0.000 1.049 512 K CA 0.637 56.907 56.287 -0.028 0.000 0.933 512 K CB 0.000 32.541 32.500 0.068 0.000 0.717 512 K HN 0.111 nan 8.250 nan 0.000 0.442 513 I N 1.542 122.020 120.570 -0.155 0.000 2.179 513 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 513 I C 2.288 178.310 176.117 -0.159 0.000 1.088 513 I CA 1.532 62.699 61.300 -0.222 0.000 1.357 513 I CB -1.069 36.720 38.000 -0.352 0.000 1.051 513 I HN 0.176 nan 8.210 nan 0.000 0.409 514 L N 0.001 121.110 121.223 -0.190 0.000 2.083 514 L HA -0.249 4.091 4.340 -0.001 0.000 0.209 514 L C 2.657 179.462 176.870 -0.108 0.000 1.083 514 L CA 1.207 55.949 54.840 -0.163 0.000 0.752 514 L CB -0.614 41.318 42.059 -0.212 0.000 0.899 514 L HN 0.269 nan 8.230 nan 0.000 0.433 515 Q N 0.243 119.990 119.800 -0.089 0.000 2.084 515 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 515 Q C 2.241 178.224 176.000 -0.028 0.000 0.978 515 Q CA 2.280 58.051 55.803 -0.052 0.000 0.844 515 Q CB -0.182 28.530 28.738 -0.042 0.000 0.898 515 Q HN 0.352 nan 8.270 nan 0.000 0.426 516 S N -0.314 115.382 115.700 -0.007 0.000 2.399 516 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 516 S C 1.936 176.518 174.600 -0.030 0.000 1.022 516 S CA 1.021 59.230 58.200 0.014 0.000 0.983 516 S CB -0.599 62.647 63.200 0.077 0.000 0.803 516 S HN 0.538 nan 8.310 nan 0.000 0.480 517 S N 1.628 117.290 115.700 -0.064 0.000 2.359 517 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 517 S C 1.907 176.455 174.600 -0.087 0.000 1.035 517 S CA 1.098 59.244 58.200 -0.090 0.000 1.018 517 S CB -0.236 62.908 63.200 -0.094 0.000 0.876 517 S HN 0.368 nan 8.310 nan 0.000 0.448 518 K N 0.412 120.771 120.400 -0.067 0.000 2.057 518 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 518 K C 2.499 179.075 176.600 -0.041 0.000 1.049 518 K CA 1.839 58.093 56.287 -0.056 0.000 0.931 518 K CB -1.017 31.460 32.500 -0.039 0.000 0.714 518 K HN 0.766 nan 8.250 nan 0.000 0.440 519 T N -1.129 113.416 114.554 -0.016 0.000 2.985 519 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 519 T C 2.039 176.768 174.700 0.048 0.000 1.076 519 T CA 1.228 63.337 62.100 0.016 0.000 1.135 519 T CB -0.128 68.759 68.868 0.032 0.000 0.890 519 T HN 0.174 nan 8.240 nan 0.000 0.480 520 S N 1.510 117.227 115.700 0.027 0.000 2.558 520 S HA 0.085 4.555 4.470 -0.001 0.000 0.217 520 S C 0.979 175.591 174.600 0.019 0.000 0.975 520 S CA 0.003 58.236 58.200 0.054 0.000 0.912 520 S CB -0.723 62.455 63.200 -0.037 0.000 0.776 520 S HN 0.551 nan 8.310 nan 0.000 0.526 521 N N 1.521 120.170 118.700 -0.084 0.000 2.714 521 N HA -0.141 4.599 4.740 -0.001 0.000 0.250 521 N C -1.147 174.240 175.510 -0.205 0.000 1.117 521 N CA 1.072 53.973 53.050 -0.248 0.000 0.719 521 N CB -1.238 36.879 38.487 -0.616 0.000 1.081 521 N HN 0.725 nan 8.380 nan 0.000 0.557 522 E N 0.995 121.083 120.200 -0.187 0.000 2.063 522 E HA 0.237 4.587 4.350 -0.001 0.000 0.265 522 E C -2.320 174.189 176.600 -0.150 0.000 0.919 522 E CA -1.552 54.677 56.400 -0.284 0.000 0.756 522 E CB 1.301 30.601 29.700 -0.668 0.000 1.120 522 E HN 0.135 nan 8.360 nan 0.000 0.414 523 P HA 0.122 nan 4.420 nan 0.000 0.276 523 P C -0.476 176.754 177.300 -0.116 0.000 1.230 523 P CA -0.194 62.725 63.100 -0.300 0.000 0.776 523 P CB 1.307 32.493 31.700 -0.856 0.000 0.888 524 V N 3.504 123.360 119.914 -0.097 0.000 3.007 524 V HA 0.496 4.616 4.120 -0.001 0.000 0.311 524 V C -0.886 175.329 176.094 0.202 0.000 1.120 524 V CA -0.593 61.752 62.300 0.075 0.000 0.980 524 V CB 3.121 34.964 31.823 0.033 0.000 1.033 524 V HN 0.674 nan 8.190 nan 0.000 0.429 525 W N 2.863 124.206 121.300 0.072 0.000 2.883 525 W HA 0.413 5.073 4.660 -0.000 0.000 0.335 525 W C -1.514 175.038 176.519 0.054 0.000 1.083 525 W CA -0.862 56.552 57.345 0.115 0.000 1.233 525 W CB 2.047 31.619 29.460 0.186 0.000 1.412 525 W HN 0.761 nan 8.180 nan 0.000 0.490 526 W N 7.578 128.574 121.300 -0.507 0.000 2.303 526 W HA 0.444 5.104 4.660 -0.000 0.000 0.318 526 W C -1.298 175.059 176.519 -0.270 0.000 1.362 526 W CA -0.418 56.686 57.345 -0.402 0.000 1.234 526 W CB 0.069 29.282 29.460 -0.412 0.000 1.248 526 W HN 0.181 nan 8.180 nan 0.000 0.546 527 L N 9.361 130.396 121.223 -0.313 0.000 2.342 527 L HA 0.542 4.882 4.340 -0.001 0.000 0.271 527 L C -1.771 174.884 176.870 -0.359 0.000 1.008 527 L CA -2.275 52.304 54.840 -0.435 0.000 0.818 527 L CB 2.208 43.922 42.059 -0.575 0.000 1.296 527 L HN 0.279 nan 8.230 nan 0.000 0.427 528 P HA 0.302 nan 4.420 nan 0.000 0.284 528 P C -0.823 176.642 177.300 0.276 0.000 1.258 528 P CA -0.385 62.693 63.100 -0.036 0.000 0.824 528 P CB 1.340 32.960 31.700 -0.132 0.000 1.038 529 I N 3.091 123.827 120.570 0.277 0.000 2.269 529 I HA 0.243 4.413 4.170 -0.001 0.000 0.293 529 I C 0.542 176.717 176.117 0.095 0.000 1.106 529 I CA -0.454 61.002 61.300 0.261 0.000 1.248 529 I CB -0.028 38.159 38.000 0.312 0.000 1.444 529 I HN 0.107 nan 8.210 nan 0.000 0.497 530 I N 6.500 127.059 120.570 -0.018 0.000 2.308 530 I HA 0.078 4.248 4.170 -0.001 0.000 0.293 530 I C 1.274 177.252 176.117 -0.231 0.000 1.078 530 I CA -0.200 60.954 61.300 -0.244 0.000 1.292 530 I CB 0.351 37.972 38.000 -0.632 0.000 1.423 530 I HN 0.544 nan 8.210 nan 0.000 0.493 531 N N 4.426 123.061 118.700 -0.109 0.000 2.364 531 N HA -0.194 4.546 4.740 -0.001 0.000 0.183 531 N C 1.578 177.061 175.510 -0.045 0.000 1.022 531 N CA 0.876 53.902 53.050 -0.040 0.000 0.883 531 N CB 0.057 38.543 38.487 -0.001 0.000 0.965 531 N HN 0.615 nan 8.380 nan 0.000 0.438 532 E N 0.284 120.412 120.200 -0.120 0.000 2.209 532 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 532 E C 0.912 177.594 176.600 0.136 0.000 0.993 532 E CA 0.939 57.319 56.400 -0.032 0.000 0.819 532 E CB -0.057 29.605 29.700 -0.063 0.000 0.745 532 E HN 0.580 nan 8.360 nan 0.000 0.477 533 Y N -1.186 119.144 120.300 0.049 0.000 2.546 533 Y HA -0.000 4.550 4.550 -0.000 0.000 0.287 533 Y C 2.257 178.188 175.900 0.052 0.000 1.158 533 Y CA -0.158 57.972 58.100 0.050 0.000 1.307 533 Y CB 0.175 38.671 38.460 0.059 0.000 1.036 533 Y HN -0.013 nan 8.280 nan 0.000 0.532 534 R N 1.951 122.557 120.500 0.177 0.000 2.091 534 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 534 R C 2.197 178.558 176.300 0.101 0.000 1.136 534 R CA 1.595 57.768 56.100 0.122 0.000 0.959 534 R CB -0.850 29.494 30.300 0.073 0.000 0.856 534 R HN 0.217 nan 8.270 nan 0.000 0.437 535 A N -0.898 121.976 122.820 0.091 0.000 2.032 535 A HA -0.180 4.140 4.320 -0.001 0.000 0.221 535 A C 2.262 179.887 177.584 0.067 0.000 1.165 535 A CA 2.103 54.179 52.037 0.066 0.000 0.645 535 A CB -1.226 17.808 19.000 0.057 0.000 0.807 535 A HN 0.502 nan 8.150 nan 0.000 0.453 536 T N -0.766 113.839 114.554 0.086 0.000 3.007 536 T HA 0.048 4.398 4.350 -0.001 0.000 0.270 536 T C 1.252 175.995 174.700 0.071 0.000 1.107 536 T CA 1.012 63.151 62.100 0.064 0.000 1.118 536 T CB -0.449 68.449 68.868 0.050 0.000 0.889 536 T HN 0.419 nan 8.240 nan 0.000 0.506 537 L N 0.948 122.227 121.223 0.093 0.000 2.592 537 L HA 0.258 4.598 4.340 -0.001 0.000 0.227 537 L C 0.232 177.155 176.870 0.089 0.000 1.127 537 L CA -0.305 54.603 54.840 0.114 0.000 0.884 537 L CB -0.157 42.000 42.059 0.163 0.000 1.065 537 L HN 0.018 nan 8.230 nan 0.000 0.457 538 N N 1.366 120.101 118.700 0.059 0.000 2.406 538 N HA -0.025 4.715 4.740 -0.001 0.000 0.269 538 N C 0.190 175.719 175.510 0.032 0.000 1.210 538 N CA 0.264 53.336 53.050 0.036 0.000 0.966 538 N CB 0.630 39.127 38.487 0.018 0.000 1.293 538 N HN -0.026 nan 8.380 nan 0.000 0.491 539 S N 1.317 117.045 115.700 0.046 0.000 2.560 539 S HA 0.006 4.476 4.470 -0.001 0.000 0.284 539 S C 1.477 176.070 174.600 -0.012 0.000 1.327 539 S CA -0.395 57.834 58.200 0.049 0.000 1.055 539 S CB 0.736 63.991 63.200 0.093 0.000 0.868 539 S HN 0.452 nan 8.310 nan 0.000 0.506 540 K N 3.667 124.035 120.400 -0.053 0.000 2.147 540 K HA -0.047 4.273 4.320 -0.001 0.000 0.205 540 K C 0.686 177.016 176.600 -0.450 0.000 1.049 540 K CA 1.959 58.087 56.287 -0.266 0.000 0.936 540 K CB -0.279 32.015 32.500 -0.344 0.000 0.722 540 K HN 0.805 nan 8.250 nan 0.000 0.446 541 Y N -1.506 118.807 120.300 0.023 0.000 2.664 541 Y HA 0.460 5.009 4.550 -0.001 0.000 0.278 541 Y C 0.914 176.831 175.900 0.028 0.000 1.130 541 Y CA 0.076 58.189 58.100 0.022 0.000 1.260 541 Y CB -0.157 38.315 38.460 0.020 0.000 1.369 541 Y HN 0.001 nan 8.280 nan 0.000 0.499 542 A N 0.171 123.099 122.820 0.180 0.000 2.239 542 A HA 0.226 4.546 4.320 -0.001 0.000 0.303 542 A C 0.729 178.362 177.584 0.080 0.000 1.114 542 A CA -0.020 52.093 52.037 0.127 0.000 0.871 542 A CB 0.056 19.140 19.000 0.140 0.000 1.201 542 A HN 0.254 nan 8.150 nan 0.000 0.506 543 D N -0.800 119.642 120.400 0.069 0.000 2.144 543 D HA -0.010 4.629 4.640 -0.001 0.000 0.199 543 D C 0.375 176.699 176.300 0.039 0.000 0.984 543 D CA 1.838 55.858 54.000 0.034 0.000 0.834 543 D CB 0.040 40.846 40.800 0.010 0.000 0.955 543 D HN 0.427 nan 8.370 nan 0.000 0.465 544 I N -0.578 120.047 120.570 0.093 0.000 2.908 544 I HA 0.130 4.300 4.170 -0.001 0.000 0.300 544 I C -1.461 174.778 176.117 0.203 0.000 1.385 544 I CA -0.767 60.608 61.300 0.126 0.000 1.004 544 I CB 1.970 40.028 38.000 0.097 0.000 1.309 544 I HN -0.333 nan 8.210 nan 0.000 0.449 545 N N 4.446 123.267 118.700 0.201 0.000 2.530 545 N HA 0.167 4.907 4.740 -0.001 0.000 0.277 545 N C 0.244 175.922 175.510 0.280 0.000 1.168 545 N CA -0.200 52.965 53.050 0.193 0.000 0.979 545 N CB 1.585 40.147 38.487 0.124 0.000 1.141 545 N HN 0.652 nan 8.380 nan 0.000 0.459 546 Q N 1.280 121.157 119.800 0.127 0.000 2.123 546 Q HA -0.020 4.320 4.340 -0.001 0.000 0.199 546 Q C 0.194 176.056 176.000 -0.229 0.000 0.966 546 Q CA 1.123 56.814 55.803 -0.187 0.000 0.845 546 Q CB 0.187 28.829 28.738 -0.160 0.000 0.907 546 Q HN 0.736 nan 8.270 nan 0.000 0.439 547 I N -3.506 117.023 120.570 -0.068 0.000 3.145 547 I HA 0.487 4.657 4.170 -0.001 0.000 0.313 547 I C -0.497 175.623 176.117 0.006 0.000 1.122 547 I CA -1.241 60.029 61.300 -0.050 0.000 0.987 547 I CB 2.055 40.020 38.000 -0.058 0.000 1.236 547 I HN -0.243 nan 8.210 nan 0.000 0.453 548 S N 0.695 116.396 115.700 0.002 0.000 2.554 548 S HA 0.368 4.838 4.470 -0.001 0.000 0.278 548 S C 0.892 175.486 174.600 -0.010 0.000 1.242 548 S CA 0.063 58.266 58.200 0.006 0.000 1.051 548 S CB 1.095 64.290 63.200 -0.009 0.000 0.986 548 S HN 0.901 nan 8.310 nan 0.000 0.502 549 S N 2.526 118.222 115.700 -0.007 0.000 2.503 549 S HA 0.029 4.499 4.470 -0.001 0.000 0.215 549 S C 1.536 176.120 174.600 -0.026 0.000 1.003 549 S CA 0.673 58.864 58.200 -0.014 0.000 0.910 549 S CB -0.258 62.939 63.200 -0.005 0.000 0.790 549 S HN 0.799 nan 8.310 nan 0.000 0.514 550 S N 0.667 116.348 115.700 -0.033 0.000 2.591 550 S HA 0.301 4.771 4.470 -0.001 0.000 0.235 550 S C 0.441 174.989 174.600 -0.086 0.000 1.074 550 S CA 0.015 58.186 58.200 -0.050 0.000 0.925 550 S CB -0.660 62.517 63.200 -0.039 0.000 0.818 550 S HN 0.226 nan 8.310 nan 0.000 0.535 551 V N 3.650 123.493 119.914 -0.118 0.000 2.529 551 V HA 0.195 4.315 4.120 -0.001 0.000 0.292 551 V C 1.027 177.027 176.094 -0.157 0.000 1.028 551 V CA 0.195 62.368 62.300 -0.212 0.000 1.074 551 V CB 0.910 32.531 31.823 -0.337 0.000 0.958 551 V HN 0.459 nan 8.190 nan 0.000 0.481 552 K N 3.442 123.749 120.400 -0.155 0.000 2.400 552 K HA 0.182 4.502 4.320 -0.001 0.000 0.194 552 K C 1.162 177.721 176.600 -0.069 0.000 1.033 552 K CA 0.607 56.834 56.287 -0.100 0.000 1.021 552 K CB 0.266 32.711 32.500 -0.092 0.000 0.808 552 K HN 0.753 nan 8.250 nan 0.000 0.505 553 A N 2.110 124.878 122.820 -0.087 0.000 3.030 553 A HA 0.029 4.349 4.320 -0.001 0.000 0.273 553 A C 1.376 178.990 177.584 0.051 0.000 1.841 553 A CA -0.003 52.044 52.037 0.017 0.000 1.479 553 A CB -0.591 18.453 19.000 0.072 0.000 1.048 553 A HN 0.292 nan 8.150 nan 0.000 0.612 554 S N 0.388 116.112 115.700 0.040 0.000 2.423 554 S HA -0.136 4.334 4.470 -0.001 0.000 0.231 554 S C 1.784 176.415 174.600 0.050 0.000 1.014 554 S CA 1.540 59.760 58.200 0.034 0.000 0.965 554 S CB -0.343 62.869 63.200 0.020 0.000 0.785 554 S HN 0.558 nan 8.310 nan 0.000 0.495 555 S N 2.029 117.784 115.700 0.091 0.000 2.402 555 S HA 0.132 4.602 4.470 -0.001 0.000 0.229 555 S C 1.740 176.245 174.600 -0.158 0.000 1.021 555 S CA 1.279 59.511 58.200 0.053 0.000 0.974 555 S CB -0.475 62.880 63.200 0.258 0.000 0.800 555 S HN 0.545 nan 8.310 nan 0.000 0.484 556 I N 0.949 121.551 120.570 0.053 0.000 2.286 556 I HA -0.090 4.080 4.170 -0.001 0.000 0.245 556 I C 2.138 178.311 176.117 0.094 0.000 1.104 556 I CA 0.724 62.078 61.300 0.090 0.000 1.397 556 I CB -0.430 37.781 38.000 0.352 0.000 1.072 556 I HN 0.137 nan 8.210 nan 0.000 0.417 557 V N 1.304 121.292 119.914 0.122 0.000 2.295 557 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 557 V C 2.792 178.951 176.094 0.109 0.000 1.049 557 V CA 2.022 64.399 62.300 0.129 0.000 1.024 557 V CB -1.052 30.820 31.823 0.081 0.000 0.648 557 V HN 0.488 nan 8.190 nan 0.000 0.447 558 A N -0.184 122.661 122.820 0.042 0.000 1.940 558 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 558 A C 2.458 180.080 177.584 0.064 0.000 1.176 558 A CA 2.406 54.463 52.037 0.033 0.000 0.631 558 A CB -0.659 18.329 19.000 -0.019 0.000 0.814 558 A HN 0.543 nan 8.150 nan 0.000 0.446 559 S N -0.277 115.409 115.700 -0.023 0.000 2.387 559 S HA -0.025 4.445 4.470 -0.001 0.000 0.226 559 S C 1.763 176.506 174.600 0.238 0.000 1.026 559 S CA 1.183 59.431 58.200 0.080 0.000 0.972 559 S CB -0.403 62.734 63.200 -0.106 0.000 0.814 559 S HN 0.502 nan 8.310 nan 0.000 0.477 560 L N 0.160 121.498 121.223 0.192 0.000 2.079 560 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 560 L C 2.210 179.182 176.870 0.170 0.000 1.081 560 L CA 1.349 56.302 54.840 0.188 0.000 0.752 560 L CB -0.436 41.731 42.059 0.180 0.000 0.896 560 L HN 0.287 nan 8.230 nan 0.000 0.433 561 F N 0.374 120.371 119.950 0.077 0.000 2.113 561 F HA -0.199 4.327 4.527 -0.000 0.000 0.297 561 F C 2.165 178.062 175.800 0.161 0.000 1.103 561 F CA 1.472 59.539 58.000 0.111 0.000 1.248 561 F CB -0.132 38.928 39.000 0.100 0.000 0.999 561 F HN -0.141 nan 8.300 nan 0.000 0.475 562 L N 0.494 121.861 121.223 0.240 0.000 2.083 562 L HA -0.242 4.098 4.340 -0.001 0.000 0.209 562 L C 2.525 179.191 176.870 -0.339 0.000 1.083 562 L CA 1.763 56.619 54.840 0.026 0.000 0.752 562 L CB -0.793 41.303 42.059 0.061 0.000 0.899 562 L HN 0.147 nan 8.230 nan 0.000 0.433 563 K N 0.179 120.368 120.400 -0.352 0.000 2.209 563 K HA -0.180 4.140 4.320 -0.001 0.000 0.204 563 K C 1.759 178.118 176.600 -0.402 0.000 1.048 563 K CA 1.059 57.029 56.287 -0.527 0.000 0.940 563 K CB 0.121 32.602 32.500 -0.032 0.000 0.729 563 K HN 0.254 nan 8.250 nan 0.000 0.451 564 E N -0.269 119.704 120.200 -0.379 0.000 2.409 564 E HA -0.141 4.209 4.350 -0.001 0.000 0.198 564 E C 0.589 176.664 176.600 -0.875 0.000 1.024 564 E CA 0.795 56.837 56.400 -0.597 0.000 0.861 564 E CB 0.049 29.291 29.700 -0.763 0.000 0.788 564 E HN 0.383 nan 8.360 nan 0.000 0.521 565 F N -0.162 119.539 119.950 -0.415 0.000 2.647 565 F HA 0.146 4.673 4.527 -0.001 0.000 0.300 565 F C 0.306 175.912 175.800 -0.323 0.000 1.106 565 F CA -0.163 57.638 58.000 -0.332 0.000 1.313 565 F CB 0.889 39.708 39.000 -0.302 0.000 1.007 565 F HN -0.321 nan 8.300 nan 0.000 0.536 566 V N 0.458 120.192 119.914 -0.301 0.000 2.443 566 V HA 0.243 4.362 4.120 -0.001 0.000 0.293 566 V C 0.283 176.272 176.094 -0.174 0.000 1.021 566 V CA -0.458 61.692 62.300 -0.250 0.000 0.848 566 V CB 1.744 33.325 31.823 -0.403 0.000 0.998 566 V HN -0.008 nan 8.190 nan 0.000 0.424 567 Q N 3.128 122.862 119.800 -0.111 0.000 2.226 567 Q HA 0.191 4.531 4.340 -0.001 0.000 0.199 567 Q C 1.067 177.041 176.000 -0.044 0.000 0.945 567 Q CA 1.133 56.881 55.803 -0.091 0.000 0.861 567 Q CB 0.234 28.921 28.738 -0.085 0.000 0.953 567 Q HN 0.767 nan 8.270 nan 0.000 0.490 568 N N -0.605 118.084 118.700 -0.019 0.000 2.550 568 N HA 0.146 4.886 4.740 -0.001 0.000 0.277 568 N C -1.842 173.685 175.510 0.029 0.000 1.595 568 N CA 0.012 53.065 53.050 0.005 0.000 0.888 568 N CB 0.832 39.314 38.487 -0.008 0.000 1.424 568 N HN -0.111 nan 8.380 nan 0.000 0.501 569 T N -0.146 114.445 114.554 0.063 0.000 2.916 569 T HA 0.642 4.992 4.350 -0.001 0.000 0.298 569 T C -0.333 174.484 174.700 0.195 0.000 1.031 569 T CA -0.561 61.601 62.100 0.102 0.000 0.993 569 T CB 1.706 70.632 68.868 0.095 0.000 1.045 569 T HN 0.291 nan 8.240 nan 0.000 0.454 570 A N 2.723 125.673 122.820 0.217 0.000 2.566 570 A HA 0.416 4.736 4.320 -0.001 0.000 0.245 570 A C -0.604 177.219 177.584 0.398 0.000 1.056 570 A CA 0.059 52.279 52.037 0.305 0.000 0.757 570 A CB -0.356 18.879 19.000 0.391 0.000 0.979 570 A HN 0.873 nan 8.150 nan 0.000 0.508 571 W N 2.349 123.727 121.300 0.129 0.000 3.138 571 W HA 0.625 5.285 4.660 -0.001 0.000 0.331 571 W C -0.669 175.901 176.519 0.085 0.000 1.166 571 W CA 0.019 57.430 57.345 0.110 0.000 1.212 571 W CB 1.325 30.848 29.460 0.105 0.000 1.399 571 W HN 0.965 nan 8.180 nan 0.000 0.514 572 A N 3.397 125.724 122.820 -0.822 0.000 2.498 572 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 572 A C -2.236 174.818 177.584 -0.883 0.000 1.075 572 A CA -0.682 50.797 52.037 -0.930 0.000 0.714 572 A CB 1.592 20.289 19.000 -0.505 0.000 1.299 572 A HN 0.952 nan 8.150 nan 0.000 0.407 573 H N 0.887 119.538 119.070 -0.698 0.000 2.658 573 H HA 0.665 5.221 4.556 -0.001 0.000 0.337 573 H C -1.541 173.799 175.328 0.021 0.000 1.009 573 H CA -0.751 55.171 56.048 -0.209 0.000 1.231 573 H CB 0.703 30.447 29.762 -0.030 0.000 1.508 573 H HN 0.477 nan 8.280 nan 0.000 0.517 574 I N 4.610 125.038 120.570 -0.237 0.000 2.328 574 I HA 0.159 4.328 4.170 -0.001 0.000 0.287 574 I C -0.246 175.725 176.117 -0.244 0.000 1.012 574 I CA -0.601 60.575 61.300 -0.206 0.000 1.195 574 I CB 1.025 38.982 38.000 -0.071 0.000 1.350 574 I HN 0.576 nan 8.210 nan 0.000 0.464 575 D N 7.823 128.088 120.400 -0.224 0.000 2.359 575 D HA 0.293 4.933 4.640 -0.001 0.000 0.230 575 D C 0.441 176.725 176.300 -0.027 0.000 1.118 575 D CA -0.324 53.630 54.000 -0.076 0.000 0.844 575 D CB 1.237 42.082 40.800 0.075 0.000 1.059 575 D HN 0.579 nan 8.370 nan 0.000 0.493 576 I N 0.916 121.458 120.570 -0.046 0.000 3.936 576 I HA 0.377 4.546 4.170 -0.001 0.000 0.330 576 I C 1.539 177.615 176.117 -0.069 0.000 1.509 576 I CA -0.608 60.613 61.300 -0.132 0.000 1.126 576 I CB 0.690 38.605 38.000 -0.142 0.000 1.115 576 I HN 0.202 nan 8.210 nan 0.000 0.424 577 A N 1.859 124.689 122.820 0.017 0.000 1.948 577 A HA -0.069 4.251 4.320 -0.001 0.000 0.220 577 A C 2.253 179.978 177.584 0.234 0.000 1.177 577 A CA 2.133 54.246 52.037 0.127 0.000 0.636 577 A CB -1.122 17.969 19.000 0.152 0.000 0.815 577 A HN 0.586 nan 8.150 nan 0.000 0.449 578 G N -1.168 107.713 108.800 0.136 0.000 2.603 578 G HA2 0.145 4.105 3.960 -0.001 0.000 0.214 578 G HA3 0.145 4.105 3.960 -0.001 0.000 0.214 578 G C 1.316 176.310 174.900 0.156 0.000 1.140 578 G CA 1.206 46.404 45.100 0.164 0.000 0.800 578 G HN 1.019 nan 8.290 nan 0.000 0.533 579 V N -2.237 117.668 119.914 -0.014 0.000 3.644 579 V HA 0.229 4.349 4.120 -0.001 0.000 0.267 579 V C 2.328 178.386 176.094 -0.060 0.000 1.277 579 V CA 1.396 63.613 62.300 -0.138 0.000 1.096 579 V CB 0.364 31.826 31.823 -0.602 0.000 0.828 579 V HN 0.219 nan 8.190 nan 0.000 0.446 580 S N -0.255 115.480 115.700 0.059 0.000 2.368 580 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 580 S C 0.675 175.437 174.600 0.271 0.000 1.029 580 S CA 0.585 58.890 58.200 0.175 0.000 0.988 580 S CB -0.241 63.056 63.200 0.162 0.000 0.838 580 S HN 0.813 nan 8.310 nan 0.000 0.462 581 W N 2.949 124.279 121.300 0.049 0.000 2.391 581 W HA 0.422 5.082 4.660 -0.001 0.000 0.311 581 W C -0.600 175.698 176.519 -0.369 0.000 1.087 581 W CA -0.935 56.258 57.345 -0.252 0.000 1.209 581 W CB 0.726 29.774 29.460 -0.688 0.000 1.273 581 W HN 0.146 nan 8.180 nan 0.000 0.482 582 N N 5.470 123.745 118.700 -0.709 0.000 2.482 582 N HA 0.039 4.778 4.740 -0.001 0.000 0.242 582 N C 0.517 175.796 175.510 -0.386 0.000 1.100 582 N CA -0.033 52.786 53.050 -0.386 0.000 0.946 582 N CB -0.210 38.118 38.487 -0.265 0.000 1.227 582 N HN 0.291 nan 8.380 nan 0.000 0.508 583 F N 2.088 122.090 119.950 0.087 0.000 2.234 583 F HA -0.055 4.472 4.527 -0.001 0.000 0.299 583 F C 2.177 178.042 175.800 0.108 0.000 1.087 583 F CA 0.768 58.899 58.000 0.219 0.000 1.340 583 F CB 0.092 39.207 39.000 0.192 0.000 1.031 583 F HN 0.389 nan 8.300 nan 0.000 0.500 584 K N 0.883 121.411 120.400 0.214 0.000 2.116 584 K HA 0.081 4.400 4.320 -0.001 0.000 0.203 584 K C 1.930 178.576 176.600 0.077 0.000 1.052 584 K CA 1.179 57.547 56.287 0.136 0.000 0.952 584 K CB -0.404 32.160 32.500 0.106 0.000 0.729 584 K HN 0.077 nan 8.250 nan 0.000 0.446 585 A N 0.480 123.311 122.820 0.019 0.000 2.208 585 A HA 0.112 4.432 4.320 -0.001 0.000 0.209 585 A C -0.056 177.495 177.584 -0.056 0.000 1.161 585 A CA 0.510 52.534 52.037 -0.021 0.000 0.782 585 A CB -0.373 18.605 19.000 -0.038 0.000 0.816 585 A HN 0.429 nan 8.150 nan 0.000 0.477 586 R N -1.092 119.380 120.500 -0.046 0.000 3.423 586 R HA -0.182 4.158 4.340 -0.001 0.000 0.271 586 R C -0.439 175.740 176.300 -0.202 0.000 1.093 586 R CA 1.387 57.522 56.100 0.058 0.000 0.730 586 R CB -2.355 28.029 30.300 0.141 0.000 1.190 586 R HN 0.857 nan 8.270 nan 0.000 0.437 587 K N -1.999 117.870 120.400 -0.884 0.000 2.579 587 K HA 0.574 4.894 4.320 -0.001 0.000 0.284 587 K C -3.282 172.428 176.600 -1.484 0.000 0.990 587 K CA -2.188 53.442 56.287 -1.095 0.000 0.880 587 K CB 2.494 34.760 32.500 -0.390 0.000 1.488 587 K HN -0.301 nan 8.250 nan 0.000 0.425 588 P HA 0.144 nan 4.420 nan 0.000 0.272 588 P C -0.428 176.782 177.300 -0.150 0.000 1.230 588 P CA -0.452 62.402 63.100 -0.409 0.000 0.788 588 P CB 0.603 32.273 31.700 -0.050 0.000 0.949 589 K N 0.670 121.035 120.400 -0.058 0.000 2.361 589 K HA 0.111 4.431 4.320 -0.001 0.000 0.196 589 K C 1.163 177.667 176.600 -0.160 0.000 1.039 589 K CA 0.657 56.914 56.287 -0.049 0.000 1.001 589 K CB -0.449 32.092 32.500 0.069 0.000 0.795 589 K HN 0.818 nan 8.250 nan 0.000 0.495 590 G N 2.397 111.168 108.800 -0.049 0.000 2.249 590 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.273 590 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.273 590 G C -0.088 174.783 174.900 -0.049 0.000 1.036 590 G CA -0.091 44.962 45.100 -0.078 0.000 0.824 590 G HN 0.361 nan 8.290 nan 0.000 0.504 591 F N 0.520 120.413 119.950 -0.095 0.000 2.578 591 F HA 0.388 4.915 4.527 -0.000 0.000 0.376 591 F C 1.548 177.312 175.800 -0.060 0.000 1.085 591 F CA 1.859 59.819 58.000 -0.068 0.000 1.260 591 F CB 0.604 39.590 39.000 -0.023 0.000 1.095 591 F HN 0.840 nan 8.300 nan 0.000 0.573 592 G N 3.200 111.809 108.800 -0.318 0.000 2.278 592 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.210 592 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.210 592 G C 0.739 175.552 174.900 -0.144 0.000 1.000 592 G CA -0.020 45.003 45.100 -0.129 0.000 0.635 592 G HN 0.638 nan 8.290 nan 0.000 0.495 593 V N 1.345 121.166 119.914 -0.155 0.000 2.237 593 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 593 V C 2.859 178.797 176.094 -0.260 0.000 1.046 593 V CA 2.885 65.099 62.300 -0.144 0.000 1.007 593 V CB -0.561 31.186 31.823 -0.127 0.000 0.638 593 V HN 0.470 nan 8.190 nan 0.000 0.445 594 R N -0.618 119.666 120.500 -0.360 0.000 2.115 594 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 594 R C 2.182 178.292 176.300 -0.317 0.000 1.111 594 R CA 1.337 57.125 56.100 -0.520 0.000 0.976 594 R CB -0.481 29.600 30.300 -0.365 0.000 0.870 594 R HN 0.416 nan 8.270 nan 0.000 0.445 595 L N 0.932 122.004 121.223 -0.252 0.000 2.027 595 L HA -0.112 4.228 4.340 -0.001 0.000 0.206 595 L C 1.841 178.675 176.870 -0.059 0.000 1.074 595 L CA 1.652 56.397 54.840 -0.158 0.000 0.745 595 L CB -0.340 41.593 42.059 -0.209 0.000 0.898 595 L HN 0.110 nan 8.230 nan 0.000 0.433 596 L N -0.973 120.215 121.223 -0.057 0.000 2.017 596 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 596 L C 2.395 179.325 176.870 0.101 0.000 1.073 596 L CA 1.896 56.766 54.840 0.050 0.000 0.745 596 L CB -1.249 40.843 42.059 0.056 0.000 0.894 596 L HN 0.291 nan 8.230 nan 0.000 0.432 597 T N -0.994 113.548 114.554 -0.019 0.000 2.720 597 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 597 T C 1.792 176.524 174.700 0.053 0.000 1.037 597 T CA 1.222 63.314 62.100 -0.014 0.000 1.144 597 T CB -0.191 68.568 68.868 -0.182 0.000 0.864 597 T HN 0.280 nan 8.240 nan 0.000 0.444 598 E N 0.487 120.715 120.200 0.046 0.000 2.110 598 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 598 E C 1.875 178.526 176.600 0.085 0.000 0.988 598 E CA 0.770 57.231 56.400 0.103 0.000 0.804 598 E CB -0.412 29.343 29.700 0.092 0.000 0.745 598 E HN 0.554 nan 8.360 nan 0.000 0.458 599 F N 1.582 121.506 119.950 -0.042 0.000 2.102 599 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 599 F C 2.311 178.091 175.800 -0.034 0.000 1.105 599 F CA 1.685 59.648 58.000 -0.061 0.000 1.239 599 F CB -0.419 38.529 39.000 -0.088 0.000 0.991 599 F HN -0.076 nan 8.300 nan 0.000 0.474 600 V N -1.177 118.662 119.914 -0.124 0.000 2.453 600 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 600 V C 2.144 178.150 176.094 -0.147 0.000 1.048 600 V CA 1.538 63.718 62.300 -0.200 0.000 1.049 600 V CB -1.091 30.720 31.823 -0.020 0.000 0.672 600 V HN 0.315 nan 8.190 nan 0.000 0.457 601 L N 2.035 123.223 121.223 -0.058 0.000 2.141 601 L HA 0.070 4.410 4.340 -0.001 0.000 0.209 601 L C 2.799 179.639 176.870 -0.050 0.000 1.094 601 L CA 2.233 57.058 54.840 -0.024 0.000 0.763 601 L CB -1.672 40.415 42.059 0.045 0.000 0.908 601 L HN 0.703 nan 8.230 nan 0.000 0.437 602 N N -1.056 117.595 118.700 -0.082 0.000 2.353 602 N HA 0.179 4.919 4.740 -0.001 0.000 0.185 602 N C 0.739 176.173 175.510 -0.128 0.000 1.098 602 N CA 0.777 53.779 53.050 -0.080 0.000 0.872 602 N CB -0.886 37.572 38.487 -0.048 0.000 0.970 602 N HN 0.518 nan 8.380 nan 0.000 0.467 603 D N 0.000 120.269 120.400 -0.218 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 603 D CA 0.000 53.863 54.000 -0.228 0.000 0.868 603 D CB 0.000 40.519 40.800 -0.469 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683